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 1v9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRVYLVGAGP GDPELLTLKA YRLLKEAPVV LYDRLVDERV LALAPGEKVY DATA SEQUENCE VGKXXXXXXK QEEIHRLLLR HARAHPFVVR LKGGDPMVFG RGGEEVLFLL DATA SEQUENCE RHGVPVEVVP GVTSLLASGL PLTHRGLAHG FAAVSGVLEG GGYPDLRPFA DATA SEQUENCE RVPTLVVLMG VGRRVWIAKE LLRLGRDPRE PTLFVERAST PKERRVHARL DATA SEQUENCE EEVAEGKVEV RPPALWILGE VVRVF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.957 174.900 0.096 0.000 0.946 2 G CA 0.000 45.166 45.100 0.109 0.000 0.502 3 R N -0.519 120.049 120.500 0.113 0.000 2.459 3 R HA 0.639 4.979 4.340 0.000 0.000 0.281 3 R C -1.034 175.285 176.300 0.033 0.000 1.050 3 R CA -0.381 55.723 56.100 0.006 0.000 1.055 3 R CB 1.375 31.604 30.300 -0.117 0.000 1.045 3 R HN 0.277 nan 8.270 nan 0.000 0.495 4 V N 4.992 124.869 119.914 -0.060 0.000 2.384 4 V HA 0.283 4.403 4.120 0.000 0.000 0.287 4 V C -1.103 174.933 176.094 -0.096 0.000 1.020 4 V CA -0.600 61.711 62.300 0.018 0.000 0.850 4 V CB 1.180 33.035 31.823 0.053 0.000 0.987 4 V HN 0.661 nan 8.190 nan 0.000 0.436 5 Y N 4.788 125.161 120.300 0.122 0.000 2.341 5 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 5 Y C -0.012 175.934 175.900 0.077 0.000 0.997 5 Y CA -0.621 57.528 58.100 0.081 0.000 1.149 5 Y CB 1.545 40.050 38.460 0.076 0.000 1.171 5 Y HN 0.487 nan 8.280 nan 0.000 0.494 6 L N 5.838 127.167 121.223 0.176 0.000 2.259 6 L HA 0.523 4.863 4.340 0.000 0.000 0.288 6 L C -0.978 175.974 176.870 0.137 0.000 1.051 6 L CA -0.451 54.467 54.840 0.131 0.000 0.824 6 L CB 0.198 42.309 42.059 0.086 0.000 1.206 6 L HN 0.377 nan 8.230 nan 0.000 0.429 7 V N 4.343 124.337 119.914 0.134 0.000 2.459 7 V HA 0.647 4.767 4.120 0.000 0.000 0.295 7 V C 0.742 176.893 176.094 0.096 0.000 1.029 7 V CA -0.628 61.740 62.300 0.113 0.000 0.874 7 V CB 1.521 33.409 31.823 0.108 0.000 0.985 7 V HN 0.840 nan 8.190 nan 0.000 0.438 8 G N 2.394 111.245 108.800 0.085 0.000 2.355 8 G HA2 0.472 4.432 3.960 0.000 0.000 0.276 8 G HA3 0.472 4.432 3.960 0.000 0.000 0.276 8 G C 0.719 175.665 174.900 0.077 0.000 1.198 8 G CA 0.271 45.420 45.100 0.081 0.000 0.876 8 G HN 1.069 nan 8.290 nan 0.000 0.478 9 A N 1.966 124.833 122.820 0.078 0.000 2.218 9 A HA 0.584 4.904 4.320 0.000 0.000 0.209 9 A C 1.597 179.218 177.584 0.062 0.000 1.168 9 A CA 1.163 53.242 52.037 0.071 0.000 0.804 9 A CB -0.681 18.363 19.000 0.073 0.000 0.834 9 A HN 2.426 nan 8.150 nan 0.000 0.482 10 G N -0.656 108.181 108.800 0.062 0.000 2.756 10 G HA2 -0.136 3.824 3.960 0.000 0.000 0.678 10 G HA3 -0.136 3.824 3.960 0.000 0.000 0.678 10 G C -1.436 173.494 174.900 0.050 0.000 1.349 10 G CA -0.214 44.918 45.100 0.052 0.000 0.847 10 G HN 0.146 nan 8.290 nan 0.000 0.548 11 P HA 0.104 nan 4.420 nan 0.000 0.230 11 P C 1.365 178.684 177.300 0.031 0.000 1.158 11 P CA 2.553 65.676 63.100 0.038 0.000 0.769 11 P CB 0.220 31.939 31.700 0.032 0.000 0.807 12 G N -0.796 108.021 108.800 0.028 0.000 4.172 12 G HA2 -0.148 3.812 3.960 0.000 0.000 0.204 12 G HA3 -0.148 3.812 3.960 0.000 0.000 0.204 12 G C -0.366 174.543 174.900 0.016 0.000 1.256 12 G CA -0.160 44.952 45.100 0.021 0.000 0.886 12 G HN 0.339 nan 8.290 nan 0.000 0.344 13 D N 3.355 123.763 120.400 0.013 0.000 2.472 13 D HA 0.231 4.871 4.640 0.000 0.000 0.248 13 D C -0.288 176.018 176.300 0.011 0.000 1.174 13 D CA -1.101 52.904 54.000 0.008 0.000 0.883 13 D CB 1.709 42.512 40.800 0.005 0.000 1.149 13 D HN 0.196 nan 8.370 nan 0.000 0.488 14 P HA -0.139 nan 4.420 nan 0.000 0.221 14 P C 0.662 177.964 177.300 0.002 0.000 1.145 14 P CA 0.765 63.876 63.100 0.020 0.000 0.795 14 P CB 0.446 32.161 31.700 0.025 0.000 0.775 15 E N -0.329 119.862 120.200 -0.015 0.000 2.418 15 E HA 0.035 4.385 4.350 0.000 0.000 0.197 15 E C 1.677 178.264 176.600 -0.022 0.000 1.026 15 E CA 0.450 56.829 56.400 -0.036 0.000 0.862 15 E CB -0.171 29.509 29.700 -0.035 0.000 0.799 15 E HN 0.435 nan 8.360 nan 0.000 0.518 16 L N 0.735 121.958 121.223 -0.001 0.000 2.653 16 L HA 0.196 4.536 4.340 0.000 0.000 0.231 16 L C 0.822 177.705 176.870 0.022 0.000 1.153 16 L CA -0.193 54.652 54.840 0.009 0.000 0.933 16 L CB 0.120 42.188 42.059 0.015 0.000 1.175 16 L HN -0.048 nan 8.230 nan 0.000 0.473 17 L N 0.288 121.527 121.223 0.027 0.000 2.464 17 L HA 0.139 4.479 4.340 0.000 0.000 0.264 17 L C 1.015 177.910 176.870 0.042 0.000 1.199 17 L CA -0.075 54.797 54.840 0.053 0.000 0.818 17 L CB 1.131 43.246 42.059 0.092 0.000 1.102 17 L HN 0.203 nan 8.230 nan 0.000 0.473 18 T N -1.051 113.536 114.554 0.055 0.000 2.849 18 T HA 0.271 4.621 4.350 0.000 0.000 0.284 18 T C 1.333 176.070 174.700 0.063 0.000 1.004 18 T CA -0.814 61.313 62.100 0.045 0.000 1.021 18 T CB 0.869 69.764 68.868 0.045 0.000 1.013 18 T HN 0.449 nan 8.240 nan 0.000 0.527 19 L N 0.199 121.449 121.223 0.045 0.000 2.083 19 L HA -0.069 4.272 4.340 0.000 0.000 0.209 19 L C 2.965 179.892 176.870 0.096 0.000 1.083 19 L CA 1.554 56.435 54.840 0.068 0.000 0.752 19 L CB -0.609 41.470 42.059 0.034 0.000 0.899 19 L HN 0.812 nan 8.230 nan 0.000 0.433 20 K N 0.377 120.806 120.400 0.049 0.000 2.026 20 K HA -0.169 4.151 4.320 0.000 0.000 0.208 20 K C 2.208 178.809 176.600 0.000 0.000 1.048 20 K CA 1.292 57.585 56.287 0.010 0.000 0.929 20 K CB -0.095 32.407 32.500 0.003 0.000 0.713 20 K HN 0.252 nan 8.250 nan 0.000 0.439 21 A N 0.369 123.213 122.820 0.040 0.000 1.908 21 A HA -0.220 4.100 4.320 0.000 0.000 0.218 21 A C 2.076 179.692 177.584 0.053 0.000 1.181 21 A CA 1.589 53.651 52.037 0.042 0.000 0.627 21 A CB -0.960 18.082 19.000 0.070 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.445 22 Y N 0.481 120.768 120.300 -0.021 0.000 2.145 22 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 22 Y C 2.537 178.420 175.900 -0.028 0.000 1.145 22 Y CA 2.280 60.368 58.100 -0.019 0.000 1.148 22 Y CB -0.387 38.063 38.460 -0.016 0.000 0.981 22 Y HN 0.348 nan 8.280 nan 0.000 0.507 23 R N 0.122 120.604 120.500 -0.030 0.000 2.083 23 R HA -0.175 4.165 4.340 0.000 0.000 0.237 23 R C 2.159 178.352 176.300 -0.178 0.000 1.137 23 R CA 2.129 58.154 56.100 -0.124 0.000 0.951 23 R CB -0.567 29.702 30.300 -0.052 0.000 0.851 23 R HN 0.487 nan 8.270 nan 0.000 0.434 24 L N 0.566 121.685 121.223 -0.173 0.000 2.046 24 L HA -0.175 4.165 4.340 0.000 0.000 0.208 24 L C 2.510 179.347 176.870 -0.055 0.000 1.077 24 L CA 1.107 55.847 54.840 -0.167 0.000 0.747 24 L CB -0.415 41.490 42.059 -0.258 0.000 0.896 24 L HN 0.275 nan 8.230 nan 0.000 0.432 25 L N -0.418 120.746 121.223 -0.098 0.000 2.083 25 L HA -0.191 4.150 4.340 0.000 0.000 0.209 25 L C 2.640 179.420 176.870 -0.150 0.000 1.083 25 L CA 1.009 55.791 54.840 -0.096 0.000 0.752 25 L CB -0.485 41.517 42.059 -0.095 0.000 0.899 25 L HN 0.221 nan 8.230 nan 0.000 0.433 26 K N 0.223 120.462 120.400 -0.268 0.000 2.283 26 K HA -0.099 4.221 4.320 0.000 0.000 0.202 26 K C 1.666 178.191 176.600 -0.126 0.000 1.048 26 K CA 1.106 57.236 56.287 -0.262 0.000 0.948 26 K CB -0.026 32.221 32.500 -0.422 0.000 0.742 26 K HN 0.503 nan 8.250 nan 0.000 0.458 27 E N 0.062 120.229 120.200 -0.056 0.000 2.447 27 E HA 0.148 4.498 4.350 0.000 0.000 0.204 27 E C 0.121 176.765 176.600 0.074 0.000 0.977 27 E CA -0.212 56.218 56.400 0.048 0.000 0.950 27 E CB 0.444 30.222 29.700 0.131 0.000 0.975 27 E HN 0.081 nan 8.360 nan 0.000 0.496 28 A N 3.389 126.238 122.820 0.048 0.000 2.546 28 A HA 0.045 4.365 4.320 0.000 0.000 0.243 28 A C -1.367 176.033 177.584 -0.308 0.000 1.063 28 A CA -0.825 51.095 52.037 -0.195 0.000 0.757 28 A CB 0.045 19.016 19.000 -0.049 0.000 0.991 28 A HN -0.010 nan 8.150 nan 0.000 0.503 29 P HA 0.039 nan 4.420 nan 0.000 0.225 29 P C -0.078 176.980 177.300 -0.403 0.000 1.156 29 P CA 0.854 63.713 63.100 -0.401 0.000 0.787 29 P CB 0.056 31.475 31.700 -0.468 0.000 0.802 30 V N -0.294 119.353 119.914 -0.445 0.000 2.808 30 V HA 0.326 4.446 4.120 0.000 0.000 0.308 30 V C -0.451 175.530 176.094 -0.188 0.000 1.099 30 V CA -0.875 61.230 62.300 -0.324 0.000 0.920 30 V CB 2.898 34.474 31.823 -0.412 0.000 1.014 30 V HN -0.346 nan 8.190 nan 0.000 0.425 31 V N 5.233 125.086 119.914 -0.100 0.000 2.407 31 V HA 0.477 4.597 4.120 0.000 0.000 0.291 31 V C -0.469 175.657 176.094 0.054 0.000 1.018 31 V CA -0.386 61.914 62.300 0.001 0.000 0.842 31 V CB 1.736 33.579 31.823 0.032 0.000 0.996 31 V HN 0.699 nan 8.190 nan 0.000 0.426 32 L N 6.906 128.148 121.223 0.031 0.000 2.272 32 L HA 0.491 4.831 4.340 0.000 0.000 0.284 32 L C -0.515 176.396 176.870 0.069 0.000 1.045 32 L CA -0.605 54.223 54.840 -0.020 0.000 0.842 32 L CB 0.175 42.192 42.059 -0.070 0.000 1.224 32 L HN 0.731 nan 8.230 nan 0.000 0.430 33 Y N -0.289 120.029 120.300 0.030 0.000 2.387 33 Y HA 0.599 5.149 4.550 0.000 0.000 0.330 33 Y C -0.039 175.953 175.900 0.153 0.000 1.133 33 Y CA -1.362 56.790 58.100 0.086 0.000 1.152 33 Y CB 0.640 39.158 38.460 0.097 0.000 1.215 33 Y HN 0.357 nan 8.280 nan 0.000 0.466 34 D N 1.453 121.977 120.400 0.207 0.000 2.447 34 D HA 0.243 4.883 4.640 0.000 0.000 0.265 34 D C -0.617 175.905 176.300 0.369 0.000 1.250 34 D CA -0.580 53.532 54.000 0.186 0.000 1.046 34 D CB 0.924 41.806 40.800 0.137 0.000 1.095 34 D HN 0.758 nan 8.370 nan 0.000 0.555 35 R N 0.188 120.885 120.500 0.329 0.000 2.528 35 R HA 0.327 4.667 4.340 0.000 0.000 0.271 35 R C 0.340 176.729 176.300 0.149 0.000 1.056 35 R CA -0.359 55.886 56.100 0.241 0.000 1.117 35 R CB 0.228 30.651 30.300 0.206 0.000 1.085 35 R HN 0.559 nan 8.270 nan 0.000 0.530 36 L N 1.050 122.329 121.223 0.094 0.000 4.351 36 L HA -0.194 4.146 4.340 0.000 0.000 0.410 36 L C -0.909 176.009 176.870 0.079 0.000 1.150 36 L CA -0.115 54.767 54.840 0.069 0.000 0.961 36 L CB -1.363 40.734 42.059 0.065 0.000 2.130 36 L HN 0.331 nan 8.230 nan 0.000 0.787 37 V N 0.755 120.733 119.914 0.107 0.000 2.383 37 V HA 0.191 4.311 4.120 0.000 0.000 0.275 37 V C 0.793 176.907 176.094 0.034 0.000 1.036 37 V CA -0.321 62.034 62.300 0.091 0.000 0.889 37 V CB 1.574 33.485 31.823 0.147 0.000 0.985 37 V HN 0.122 nan 8.190 nan 0.000 0.459 38 D N 3.597 124.008 120.400 0.018 0.000 2.525 38 D HA -0.075 4.565 4.640 0.000 0.000 0.235 38 D C 1.210 177.488 176.300 -0.037 0.000 1.137 38 D CA 0.391 54.388 54.000 -0.005 0.000 0.868 38 D CB 1.029 41.831 40.800 0.003 0.000 1.180 38 D HN 0.805 nan 8.370 nan 0.000 0.465 39 E N 3.347 123.520 120.200 -0.046 0.000 2.160 39 E HA -0.225 4.125 4.350 0.000 0.000 0.195 39 E C 1.521 178.084 176.600 -0.061 0.000 0.991 39 E CA 0.933 57.290 56.400 -0.071 0.000 0.810 39 E CB 0.259 29.926 29.700 -0.055 0.000 0.742 39 E HN 0.428 nan 8.360 nan 0.000 0.466 40 R N -0.366 120.113 120.500 -0.035 0.000 2.148 40 R HA -0.025 4.315 4.340 0.000 0.000 0.223 40 R C 2.320 178.612 176.300 -0.013 0.000 1.088 40 R CA 0.726 56.814 56.100 -0.021 0.000 0.985 40 R CB 0.129 30.424 30.300 -0.008 0.000 0.880 40 R HN 0.085 nan 8.270 nan 0.000 0.451 41 V N 1.136 121.041 119.914 -0.017 0.000 2.323 41 V HA -0.177 3.943 4.120 0.000 0.000 0.244 41 V C 2.161 178.233 176.094 -0.036 0.000 1.041 41 V CA 1.498 63.797 62.300 -0.002 0.000 1.025 41 V CB -0.258 31.570 31.823 0.008 0.000 0.656 41 V HN 0.267 nan 8.190 nan 0.000 0.451 42 L N 0.263 121.429 121.223 -0.095 0.000 2.083 42 L HA -0.153 4.187 4.340 0.000 0.000 0.209 42 L C 2.610 179.408 176.870 -0.120 0.000 1.083 42 L CA 1.469 56.212 54.840 -0.162 0.000 0.752 42 L CB -0.735 41.131 42.059 -0.321 0.000 0.899 42 L HN 0.373 nan 8.230 nan 0.000 0.433 43 A N -0.234 122.535 122.820 -0.085 0.000 2.125 43 A HA -0.113 4.207 4.320 0.000 0.000 0.219 43 A C 2.180 179.741 177.584 -0.038 0.000 1.156 43 A CA 1.107 53.109 52.037 -0.059 0.000 0.671 43 A CB -0.517 18.459 19.000 -0.040 0.000 0.794 43 A HN 0.418 nan 8.150 nan 0.000 0.459 44 L N -1.078 120.129 121.223 -0.027 0.000 2.313 44 L HA 0.072 4.412 4.340 0.000 0.000 0.214 44 L C 1.425 178.257 176.870 -0.064 0.000 1.119 44 L CA 0.274 55.107 54.840 -0.012 0.000 0.809 44 L CB -0.328 41.756 42.059 0.041 0.000 0.933 44 L HN 0.387 nan 8.230 nan 0.000 0.449 45 A N 0.971 123.747 122.820 -0.074 0.000 2.302 45 A HA 0.347 4.667 4.320 0.000 0.000 0.295 45 A C -1.521 176.018 177.584 -0.074 0.000 1.235 45 A CA -1.164 50.822 52.037 -0.085 0.000 0.876 45 A CB 0.077 19.030 19.000 -0.079 0.000 1.133 45 A HN -0.023 nan 8.150 nan 0.000 0.533 46 P HA 0.036 nan 4.420 nan 0.000 0.235 46 P C 0.948 178.212 177.300 -0.060 0.000 1.177 46 P CA 0.786 63.851 63.100 -0.058 0.000 0.785 46 P CB 0.248 31.916 31.700 -0.053 0.000 0.885 47 G N 0.620 109.375 108.800 -0.076 0.000 2.611 47 G HA2 0.032 3.992 3.960 0.000 0.000 0.273 47 G HA3 0.032 3.992 3.960 0.000 0.000 0.273 47 G C -0.578 174.278 174.900 -0.073 0.000 1.305 47 G CA -0.455 44.591 45.100 -0.090 0.000 1.010 47 G HN 0.139 nan 8.290 nan 0.000 0.509 48 E N -0.180 119.969 120.200 -0.086 0.000 2.351 48 E HA 0.122 4.472 4.350 0.000 0.000 0.266 48 E C -0.325 176.250 176.600 -0.042 0.000 1.031 48 E CA 0.230 56.598 56.400 -0.054 0.000 0.911 48 E CB 0.220 29.886 29.700 -0.056 0.000 0.986 48 E HN 0.206 nan 8.360 nan 0.000 0.446 49 K N 3.412 123.823 120.400 0.018 0.000 2.235 49 K HA 0.386 4.706 4.320 0.000 0.000 0.266 49 K C -1.271 175.454 176.600 0.209 0.000 0.980 49 K CA -0.795 55.561 56.287 0.116 0.000 0.849 49 K CB 2.041 34.580 32.500 0.065 0.000 1.098 49 K HN 0.248 nan 8.250 nan 0.000 0.445 50 V N 3.750 123.779 119.914 0.192 0.000 2.483 50 V HA 0.124 4.244 4.120 0.000 0.000 0.297 50 V C -0.942 175.005 176.094 -0.245 0.000 1.027 50 V CA -1.066 61.249 62.300 0.025 0.000 0.855 50 V CB 0.899 32.628 31.823 -0.156 0.000 0.995 50 V HN 0.634 nan 8.190 nan 0.000 0.424 51 Y N 5.668 125.652 120.300 -0.527 0.000 2.496 51 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 51 Y C -0.272 175.336 175.900 -0.487 0.000 1.080 51 Y CA -0.394 57.092 58.100 -1.022 0.000 1.355 51 Y CB 0.951 39.078 38.460 -0.555 0.000 1.193 51 Y HN 0.369 nan 8.280 nan 0.000 0.523 52 V N 7.250 126.582 119.914 -0.970 0.000 2.439 52 V HA 0.740 4.860 4.120 0.000 0.000 0.277 52 V C 0.143 175.815 176.094 -0.704 0.000 1.008 52 V CA 0.154 62.025 62.300 -0.715 0.000 0.846 52 V CB 0.528 32.147 31.823 -0.340 0.000 1.031 52 V HN 1.132 nan 8.190 nan 0.000 0.441 53 G N 2.563 110.828 108.800 -0.892 0.000 2.441 53 G HA2 0.895 4.856 3.960 0.000 0.000 0.225 53 G HA3 0.895 4.856 3.960 0.000 0.000 0.225 53 G C -0.699 174.013 174.900 -0.313 0.000 1.200 53 G CA 0.923 45.747 45.100 -0.460 0.000 0.947 53 G HN 1.299 nan 8.290 nan 0.000 0.484 62 Q N 1.797 121.451 119.800 -0.243 0.000 2.226 62 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 62 Q C 1.789 177.343 176.000 -0.744 0.000 0.975 62 Q CA 2.685 58.234 55.803 -0.424 0.000 0.866 62 Q CB 0.056 28.585 28.738 -0.349 0.000 0.915 62 Q HN 0.758 nan 8.270 nan 0.000 0.440 63 E N 0.216 120.129 120.200 -0.478 0.000 2.107 63 E HA -0.157 4.193 4.350 0.000 0.000 0.191 63 E C 1.726 178.121 176.600 -0.342 0.000 0.982 63 E CA 1.350 57.501 56.400 -0.415 0.000 0.809 63 E CB -0.639 28.957 29.700 -0.172 0.000 0.756 63 E HN 0.466 nan 8.360 nan 0.000 0.459 64 E N 0.401 120.444 120.200 -0.262 0.000 2.072 64 E HA -0.048 4.302 4.350 0.000 0.000 0.191 64 E C 1.920 178.397 176.600 -0.205 0.000 0.985 64 E CA 1.089 57.376 56.400 -0.188 0.000 0.801 64 E CB -0.358 29.254 29.700 -0.148 0.000 0.750 64 E HN 0.609 nan 8.360 nan 0.000 0.452 65 I N 0.026 120.443 120.570 -0.256 0.000 2.226 65 I HA -0.314 3.856 4.170 0.000 0.000 0.245 65 I C 2.229 178.251 176.117 -0.159 0.000 1.100 65 I CA 1.548 62.723 61.300 -0.208 0.000 1.374 65 I CB -0.437 37.430 38.000 -0.222 0.000 1.057 65 I HN 0.302 nan 8.210 nan 0.000 0.413 66 H N 0.061 118.870 119.070 -0.434 0.000 2.290 66 H HA -0.130 4.426 4.556 0.000 0.000 0.298 66 H C 2.446 177.421 175.328 -0.588 0.000 1.087 66 H CA 0.698 56.260 56.048 -0.809 0.000 1.291 66 H CB 0.056 28.799 29.762 -1.697 0.000 1.369 66 H HN 0.147 nan 8.280 nan 0.000 0.492 67 R N 0.620 120.959 120.500 -0.268 0.000 2.083 67 R HA -0.127 4.213 4.340 0.000 0.000 0.237 67 R C 2.395 178.666 176.300 -0.048 0.000 1.137 67 R CA 0.717 56.766 56.100 -0.085 0.000 0.951 67 R CB -0.886 29.376 30.300 -0.063 0.000 0.851 67 R HN 0.242 nan 8.270 nan 0.000 0.434 68 L N 1.020 122.205 121.223 -0.063 0.000 2.046 68 L HA -0.087 4.253 4.340 0.000 0.000 0.208 68 L C 2.266 179.180 176.870 0.073 0.000 1.077 68 L CA 1.437 56.269 54.840 -0.012 0.000 0.747 68 L CB -0.555 41.497 42.059 -0.012 0.000 0.896 68 L HN 0.095 nan 8.230 nan 0.000 0.432 69 L N -1.620 119.633 121.223 0.049 0.000 2.046 69 L HA -0.222 4.118 4.340 0.000 0.000 0.208 69 L C 2.434 179.377 176.870 0.123 0.000 1.077 69 L CA 0.891 55.791 54.840 0.099 0.000 0.747 69 L CB -0.675 41.419 42.059 0.058 0.000 0.896 69 L HN 0.312 nan 8.230 nan 0.000 0.432 70 L N 0.149 121.440 121.223 0.112 0.000 2.083 70 L HA -0.204 4.136 4.340 0.000 0.000 0.209 70 L C 2.707 179.612 176.870 0.057 0.000 1.083 70 L CA 1.634 56.546 54.840 0.120 0.000 0.752 70 L CB -0.632 41.526 42.059 0.165 0.000 0.899 70 L HN 0.133 nan 8.230 nan 0.000 0.433 71 R N -1.667 118.836 120.500 0.005 0.000 2.070 71 R HA -0.190 4.150 4.340 0.000 0.000 0.232 71 R C 2.402 178.648 176.300 -0.090 0.000 1.138 71 R CA 1.712 57.760 56.100 -0.086 0.000 0.936 71 R CB -0.423 29.763 30.300 -0.189 0.000 0.839 71 R HN 0.509 nan 8.270 nan 0.000 0.429 72 H N -0.197 118.906 119.070 0.054 0.000 2.387 72 H HA -0.051 4.505 4.556 0.000 0.000 0.299 72 H C 1.974 177.396 175.328 0.156 0.000 1.090 72 H CA 1.474 57.593 56.048 0.118 0.000 1.332 72 H CB -0.228 29.602 29.762 0.113 0.000 1.386 72 H HN 0.431 nan 8.280 nan 0.000 0.516 73 A N 1.291 124.242 122.820 0.218 0.000 1.908 73 A HA -0.188 4.132 4.320 0.000 0.000 0.218 73 A C 2.462 180.113 177.584 0.112 0.000 1.181 73 A CA 1.435 53.572 52.037 0.167 0.000 0.627 73 A CB -0.400 18.676 19.000 0.126 0.000 0.818 73 A HN 0.306 nan 8.150 nan 0.000 0.445 74 R N -0.812 119.723 120.500 0.058 0.000 2.235 74 R HA 0.095 4.435 4.340 0.000 0.000 0.213 74 R C 1.742 178.017 176.300 -0.041 0.000 1.059 74 R CA 0.755 56.863 56.100 0.013 0.000 0.997 74 R CB -0.197 30.101 30.300 -0.003 0.000 0.884 74 R HN 0.469 nan 8.270 nan 0.000 0.462 75 A N 0.232 122.993 122.820 -0.098 0.000 2.307 75 A HA 0.109 4.429 4.320 0.000 0.000 0.218 75 A C -0.305 176.901 177.584 -0.631 0.000 1.228 75 A CA 0.112 51.955 52.037 -0.322 0.000 0.857 75 A CB 0.065 18.835 19.000 -0.384 0.000 0.897 75 A HN 0.161 nan 8.150 nan 0.000 0.495 76 H N -2.762 116.322 119.070 0.023 0.000 3.037 76 H HA 0.208 4.764 4.556 0.000 0.000 0.355 76 H C -2.340 173.008 175.328 0.033 0.000 1.263 76 H CA -1.442 54.606 56.048 0.001 0.000 1.129 76 H CB 1.039 30.770 29.762 -0.053 0.000 1.861 76 H HN -0.133 nan 8.280 nan 0.000 0.546 77 P HA -0.095 nan 4.420 nan 0.000 0.217 77 P C -0.305 177.197 177.300 0.337 0.000 1.150 77 P CA 1.473 64.703 63.100 0.216 0.000 0.832 77 P CB 0.273 32.115 31.700 0.237 0.000 0.787 78 F N -3.212 116.839 119.950 0.168 0.000 2.719 78 F HA 0.569 5.096 4.527 0.000 0.000 0.309 78 F C -1.723 174.172 175.800 0.158 0.000 1.138 78 F CA -1.758 56.350 58.000 0.180 0.000 0.943 78 F CB 0.820 39.992 39.000 0.286 0.000 1.304 78 F HN -0.249 nan 8.300 nan 0.000 0.445 79 V N -0.124 119.951 119.914 0.269 0.000 3.159 79 V HA 0.905 5.025 4.120 0.000 0.000 0.308 79 V C -1.790 174.489 176.094 0.309 0.000 1.190 79 V CA -1.137 61.206 62.300 0.072 0.000 1.037 79 V CB 1.420 33.274 31.823 0.051 0.000 1.060 79 V HN 0.951 nan 8.190 nan 0.000 0.437 80 V N 2.561 122.585 119.914 0.184 0.000 2.417 80 V HA 0.620 4.740 4.120 0.000 0.000 0.291 80 V C -0.021 176.157 176.094 0.139 0.000 1.024 80 V CA -0.565 61.868 62.300 0.221 0.000 0.861 80 V CB 1.627 33.549 31.823 0.164 0.000 0.985 80 V HN 0.932 nan 8.190 nan 0.000 0.436 81 R N 4.433 125.023 120.500 0.150 0.000 2.215 81 R HA 0.409 4.749 4.340 0.000 0.000 0.337 81 R C -1.328 175.043 176.300 0.118 0.000 1.010 81 R CA -0.726 55.439 56.100 0.109 0.000 0.871 81 R CB 1.008 31.366 30.300 0.096 0.000 1.134 81 R HN 0.551 nan 8.270 nan 0.000 0.477 82 L N 4.962 126.261 121.223 0.127 0.000 2.264 82 L HA 0.408 4.748 4.340 0.000 0.000 0.289 82 L C -0.556 176.399 176.870 0.141 0.000 1.044 82 L CA 0.167 55.089 54.840 0.136 0.000 0.807 82 L CB 0.836 42.986 42.059 0.152 0.000 1.192 82 L HN 0.445 nan 8.230 nan 0.000 0.425 83 K N 3.344 123.816 120.400 0.119 0.000 2.318 83 K HA 0.650 4.970 4.320 0.000 0.000 0.249 83 K C -0.148 176.516 176.600 0.108 0.000 0.942 83 K CA -0.914 55.442 56.287 0.114 0.000 0.808 83 K CB 1.653 34.212 32.500 0.098 0.000 1.189 83 K HN 0.758 nan 8.250 nan 0.000 0.428 84 G N 0.476 109.341 108.800 0.109 0.000 2.491 84 G HA2 0.385 4.345 3.960 0.000 0.000 0.242 84 G HA3 0.385 4.345 3.960 0.000 0.000 0.242 84 G C 0.663 175.618 174.900 0.092 0.000 1.266 84 G CA 0.546 45.703 45.100 0.095 0.000 0.844 84 G HN 0.768 nan 8.290 nan 0.000 0.571 85 G N 1.094 109.943 108.800 0.081 0.000 2.561 85 G HA2 -0.292 3.668 3.960 0.000 0.000 0.289 85 G HA3 -0.292 3.668 3.960 0.000 0.000 0.289 85 G C 0.178 175.128 174.900 0.084 0.000 1.169 85 G CA 0.598 45.748 45.100 0.082 0.000 0.980 85 G HN 0.982 nan 8.290 nan 0.000 0.550 86 D N 1.946 122.401 120.400 0.093 0.000 2.192 86 D HA 0.434 5.074 4.640 0.000 0.000 0.246 86 D C -0.812 175.538 176.300 0.084 0.000 1.042 86 D CA -1.302 52.748 54.000 0.084 0.000 0.847 86 D CB 2.142 42.992 40.800 0.082 0.000 1.186 86 D HN 0.129 nan 8.370 nan 0.000 0.461 87 P HA -0.081 nan 4.420 nan 0.000 0.222 87 P C 1.053 178.385 177.300 0.053 0.000 1.147 87 P CA 0.704 63.846 63.100 0.071 0.000 0.790 87 P CB 0.264 32.008 31.700 0.073 0.000 0.780 88 M N -0.229 119.394 119.600 0.037 0.000 2.431 88 M HA 0.141 4.621 4.480 0.000 0.000 0.237 88 M C 0.599 176.869 176.300 -0.049 0.000 1.130 88 M CA -0.248 55.054 55.300 0.004 0.000 1.002 88 M CB -0.387 32.215 32.600 0.003 0.000 1.524 88 M HN -0.189 nan 8.290 nan 0.000 0.482 89 V N -3.036 116.855 119.914 -0.038 0.000 2.577 89 V HA 0.559 4.679 4.120 0.000 0.000 0.303 89 V C 0.003 176.066 176.094 -0.051 0.000 1.042 89 V CA -0.983 61.200 62.300 -0.195 0.000 0.872 89 V CB 1.011 32.760 31.823 -0.122 0.000 0.998 89 V HN 0.417 nan 8.190 nan 0.000 0.423 90 F N 2.273 122.247 119.950 0.039 0.000 3.069 90 F HA -0.170 4.357 4.527 0.000 0.000 0.285 90 F C 1.521 177.340 175.800 0.031 0.000 0.827 90 F CA 1.237 59.255 58.000 0.030 0.000 1.108 90 F CB -1.668 37.348 39.000 0.026 0.000 1.252 90 F HN 0.862 nan 8.300 nan 0.000 0.483 91 G N -0.880 107.998 108.800 0.129 0.000 3.695 91 G HA2 0.381 4.341 3.960 0.000 0.000 0.277 91 G HA3 0.381 4.341 3.960 0.000 0.000 0.277 91 G C 0.736 175.679 174.900 0.072 0.000 1.001 91 G CA 0.100 45.264 45.100 0.107 0.000 0.837 91 G HN 0.319 nan 8.290 nan 0.000 0.492 92 R N -0.740 119.794 120.500 0.058 0.000 3.651 92 R HA -0.193 4.147 4.340 0.000 0.000 0.292 92 R C 1.695 178.035 176.300 0.066 0.000 1.161 92 R CA 0.356 56.489 56.100 0.055 0.000 0.787 92 R CB -1.791 28.540 30.300 0.051 0.000 1.249 92 R HN 0.412 nan 8.270 nan 0.000 0.476 93 G N -0.083 108.747 108.800 0.050 0.000 2.422 93 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 93 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 93 G C 1.432 176.360 174.900 0.045 0.000 1.140 93 G CA 0.844 45.975 45.100 0.051 0.000 0.775 93 G HN 0.461 nan 8.290 nan 0.000 0.545 94 G N 0.744 109.564 108.800 0.033 0.000 2.418 94 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 94 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 94 G C 1.594 176.525 174.900 0.051 0.000 1.158 94 G CA 1.032 46.150 45.100 0.031 0.000 0.771 94 G HN 0.528 nan 8.290 nan 0.000 0.545 95 E N 0.311 120.560 120.200 0.081 0.000 2.106 95 E HA -0.082 4.268 4.350 0.000 0.000 0.192 95 E C 2.392 179.044 176.600 0.087 0.000 0.984 95 E CA 0.895 57.374 56.400 0.132 0.000 0.806 95 E CB -0.069 29.748 29.700 0.195 0.000 0.750 95 E HN 0.558 nan 8.360 nan 0.000 0.458 96 E N 0.403 120.653 120.200 0.084 0.000 2.047 96 E HA -0.144 4.206 4.350 0.000 0.000 0.191 96 E C 2.232 178.812 176.600 -0.033 0.000 0.987 96 E CA 0.985 57.358 56.400 -0.045 0.000 0.799 96 E CB 0.095 29.831 29.700 0.061 0.000 0.752 96 E HN 0.052 nan 8.360 nan 0.000 0.449 97 V N 1.431 121.355 119.914 0.017 0.000 2.343 97 V HA -0.237 3.883 4.120 0.000 0.000 0.247 97 V C 2.299 178.405 176.094 0.021 0.000 1.051 97 V CA 1.267 63.579 62.300 0.020 0.000 1.036 97 V CB -0.369 31.465 31.823 0.019 0.000 0.654 97 V HN 0.227 nan 8.190 nan 0.000 0.451 98 L N -0.191 121.050 121.223 0.029 0.000 1.989 98 L HA -0.198 4.143 4.340 0.000 0.000 0.211 98 L C 2.202 179.098 176.870 0.043 0.000 1.071 98 L CA 2.201 57.061 54.840 0.033 0.000 0.749 98 L CB -0.943 41.147 42.059 0.052 0.000 0.890 98 L HN 0.369 nan 8.230 nan 0.000 0.431 99 F N -0.419 119.459 119.950 -0.121 0.000 2.091 99 F HA -0.280 4.247 4.527 0.000 0.000 0.299 99 F C 2.119 177.933 175.800 0.023 0.000 1.103 99 F CA 2.040 59.978 58.000 -0.104 0.000 1.228 99 F CB -0.343 38.341 39.000 -0.527 0.000 0.984 99 F HN 0.078 nan 8.300 nan 0.000 0.477 100 L N -0.141 121.139 121.223 0.096 0.000 2.046 100 L HA -0.255 4.085 4.340 0.000 0.000 0.208 100 L C 2.517 179.371 176.870 -0.028 0.000 1.077 100 L CA 1.204 56.068 54.840 0.040 0.000 0.747 100 L CB -0.852 41.253 42.059 0.077 0.000 0.896 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 L N -0.607 120.597 121.223 -0.032 0.000 2.017 101 L HA -0.213 4.127 4.340 0.000 0.000 0.208 101 L C 2.798 179.612 176.870 -0.094 0.000 1.073 101 L CA 1.370 56.180 54.840 -0.050 0.000 0.745 101 L CB -0.587 41.449 42.059 -0.038 0.000 0.894 101 L HN 0.223 nan 8.230 nan 0.000 0.432 102 R N -0.974 119.444 120.500 -0.137 0.000 2.159 102 R HA -0.120 4.220 4.340 0.000 0.000 0.237 102 R C 1.602 177.665 176.300 -0.395 0.000 1.131 102 R CA 0.849 56.803 56.100 -0.243 0.000 0.982 102 R CB -0.236 29.902 30.300 -0.269 0.000 0.868 102 R HN 0.497 nan 8.270 nan 0.000 0.453 103 H N -0.916 117.965 119.070 -0.314 0.000 2.517 103 H HA 0.139 4.695 4.556 0.000 0.000 0.282 103 H C 0.910 176.144 175.328 -0.156 0.000 1.023 103 H CA 0.586 56.468 56.048 -0.276 0.000 1.169 103 H CB 0.826 30.342 29.762 -0.410 0.000 1.454 103 H HN 0.441 nan 8.280 nan 0.000 0.556 104 G N 1.405 110.165 108.800 -0.067 0.000 2.179 104 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 104 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 104 G C 0.163 175.053 174.900 -0.017 0.000 1.010 104 G CA 0.377 45.452 45.100 -0.043 0.000 0.736 104 G HN 0.228 nan 8.290 nan 0.000 0.513 105 V N 1.757 121.667 119.914 -0.006 0.000 2.364 105 V HA 0.404 4.524 4.120 0.000 0.000 0.272 105 V C -1.475 174.610 176.094 -0.014 0.000 1.036 105 V CA -1.633 60.670 62.300 0.005 0.000 0.880 105 V CB 1.509 33.350 31.823 0.030 0.000 0.991 105 V HN 0.154 nan 8.190 nan 0.000 0.460 106 P HA 0.210 nan 4.420 nan 0.000 0.268 106 P C -0.830 176.420 177.300 -0.083 0.000 1.204 106 P CA 0.104 63.171 63.100 -0.054 0.000 0.768 106 P CB 0.675 32.338 31.700 -0.061 0.000 0.842 107 V N 2.625 122.485 119.914 -0.090 0.000 2.709 107 V HA 0.432 4.552 4.120 0.000 0.000 0.308 107 V C -0.130 175.888 176.094 -0.126 0.000 1.062 107 V CA -0.586 61.652 62.300 -0.104 0.000 0.901 107 V CB 2.019 33.818 31.823 -0.041 0.000 1.003 107 V HN 0.511 nan 8.190 nan 0.000 0.425 108 E N 2.628 122.721 120.200 -0.178 0.000 2.199 108 E HA 0.633 4.983 4.350 0.000 0.000 0.265 108 E C -1.655 174.958 176.600 0.022 0.000 0.882 108 E CA -0.524 55.816 56.400 -0.099 0.000 0.759 108 E CB 2.194 31.787 29.700 -0.178 0.000 1.148 108 E HN 0.490 nan 8.360 nan 0.000 0.412 109 V N 4.616 124.556 119.914 0.043 0.000 2.432 109 V HA 0.262 4.382 4.120 0.000 0.000 0.275 109 V C -0.274 175.872 176.094 0.087 0.000 1.043 109 V CA -0.640 61.699 62.300 0.066 0.000 0.925 109 V CB 1.437 33.286 31.823 0.043 0.000 0.985 109 V HN 0.497 nan 8.190 nan 0.000 0.466 110 V N 7.777 127.753 119.914 0.104 0.000 2.326 110 V HA 0.335 4.455 4.120 0.000 0.000 0.281 110 V C -2.211 173.927 176.094 0.074 0.000 1.015 110 V CA -1.811 60.544 62.300 0.092 0.000 0.823 110 V CB 1.445 33.329 31.823 0.101 0.000 1.009 110 V HN 0.744 nan 8.190 nan 0.000 0.436 111 P HA 0.377 nan 4.420 nan 0.000 0.270 111 P C 0.249 177.584 177.300 0.059 0.000 1.227 111 P CA 0.281 63.416 63.100 0.058 0.000 0.788 111 P CB 0.726 32.456 31.700 0.050 0.000 0.926 112 G N -1.122 107.714 108.800 0.061 0.000 2.727 112 G HA2 0.455 4.415 3.960 0.000 0.000 0.289 112 G HA3 0.455 4.415 3.960 0.000 0.000 0.289 112 G C -1.430 173.505 174.900 0.059 0.000 1.418 112 G CA -0.598 44.538 45.100 0.060 0.000 0.818 112 G HN 0.322 nan 8.290 nan 0.000 0.486 113 V N 1.199 121.145 119.914 0.053 0.000 2.415 113 V HA 0.338 4.458 4.120 0.000 0.000 0.267 113 V C 1.133 177.262 176.094 0.059 0.000 1.042 113 V CA -0.059 62.271 62.300 0.050 0.000 1.000 113 V CB 0.692 32.538 31.823 0.038 0.000 1.015 113 V HN 0.798 nan 8.190 nan 0.000 0.478 114 T N 3.503 118.098 114.554 0.069 0.000 2.918 114 T HA 0.079 4.429 4.350 0.000 0.000 0.302 114 T C 1.500 176.241 174.700 0.068 0.000 1.045 114 T CA 0.163 62.315 62.100 0.086 0.000 1.114 114 T CB 0.982 69.921 68.868 0.119 0.000 0.965 114 T HN 0.975 nan 8.240 nan 0.000 0.540 115 S N 4.298 120.040 115.700 0.070 0.000 2.469 115 S HA -0.071 4.399 4.470 0.000 0.000 0.238 115 S C 2.055 176.672 174.600 0.028 0.000 0.998 115 S CA 0.828 59.055 58.200 0.044 0.000 0.957 115 S CB -0.667 62.559 63.200 0.042 0.000 0.764 115 S HN 0.743 nan 8.310 nan 0.000 0.514 116 L N 0.060 121.311 121.223 0.047 0.000 2.187 116 L HA 0.054 4.394 4.340 0.000 0.000 0.213 116 L C 1.738 178.579 176.870 -0.049 0.000 1.100 116 L CA 1.062 55.912 54.840 0.017 0.000 0.765 116 L CB -0.428 41.687 42.059 0.093 0.000 0.904 116 L HN 0.378 nan 8.230 nan 0.000 0.437 117 L N -1.289 119.919 121.223 -0.024 0.000 2.857 117 L HA 0.253 4.593 4.340 0.000 0.000 0.249 117 L C 1.981 178.839 176.870 -0.020 0.000 1.172 117 L CA -0.191 54.622 54.840 -0.045 0.000 0.980 117 L CB -0.004 42.041 42.059 -0.023 0.000 1.299 117 L HN 0.033 nan 8.230 nan 0.000 0.535 118 A N 0.064 122.879 122.820 -0.008 0.000 2.208 118 A HA -0.052 4.269 4.320 0.000 0.000 0.209 118 A C 2.289 179.873 177.584 0.001 0.000 1.161 118 A CA 1.145 53.184 52.037 0.003 0.000 0.782 118 A CB -0.182 18.826 19.000 0.012 0.000 0.816 118 A HN 0.429 nan 8.150 nan 0.000 0.477 119 S N -1.750 113.943 115.700 -0.012 0.000 2.501 119 S HA 0.327 4.797 4.470 0.000 0.000 0.220 119 S C 1.573 176.182 174.600 0.014 0.000 0.997 119 S CA 1.160 59.358 58.200 -0.005 0.000 0.919 119 S CB -0.353 62.831 63.200 -0.027 0.000 0.778 119 S HN 1.775 nan 8.310 nan 0.000 0.523 120 G N 0.927 109.733 108.800 0.010 0.000 2.168 120 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 120 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 120 G C -0.036 174.906 174.900 0.071 0.000 0.977 120 G CA 0.574 45.699 45.100 0.041 0.000 0.659 120 G HN 0.574 nan 8.290 nan 0.000 0.533 121 L N 1.632 122.857 121.223 0.002 0.000 2.375 121 L HA 0.463 4.803 4.340 0.000 0.000 0.271 121 L C -1.383 175.395 176.870 -0.153 0.000 1.107 121 L CA -2.113 52.679 54.840 -0.080 0.000 0.806 121 L CB 0.865 42.845 42.059 -0.130 0.000 1.146 121 L HN -0.030 nan 8.230 nan 0.000 0.447 122 P HA 0.119 nan 4.420 nan 0.000 0.276 122 P C 0.354 177.543 177.300 -0.185 0.000 1.264 122 P CA -0.155 62.830 63.100 -0.191 0.000 0.769 122 P CB 0.958 32.510 31.700 -0.247 0.000 0.840 123 L N 2.228 123.340 121.223 -0.185 0.000 2.418 123 L HA 0.045 4.385 4.340 0.000 0.000 0.218 123 L C 1.319 178.156 176.870 -0.056 0.000 1.125 123 L CA 0.917 55.624 54.840 -0.221 0.000 0.835 123 L CB -0.420 41.298 42.059 -0.568 0.000 0.953 123 L HN 0.453 nan 8.230 nan 0.000 0.454 124 T N -3.074 111.485 114.554 0.009 0.000 2.876 124 T HA 0.591 4.941 4.350 0.000 0.000 0.289 124 T C -1.042 173.747 174.700 0.148 0.000 1.014 124 T CA -0.668 61.494 62.100 0.104 0.000 0.986 124 T CB 2.495 71.443 68.868 0.134 0.000 1.021 124 T HN 0.108 nan 8.240 nan 0.000 0.458 125 H N 0.452 119.534 119.070 0.020 0.000 3.140 125 H HA 0.378 4.934 4.556 0.000 0.000 0.336 125 H C -0.497 174.844 175.328 0.022 0.000 1.142 125 H CA -0.586 55.464 56.048 0.004 0.000 1.308 125 H CB 1.480 31.215 29.762 -0.044 0.000 1.970 125 H HN 0.878 nan 8.280 nan 0.000 0.521 126 R N 2.265 122.478 120.500 -0.478 0.000 2.474 126 R HA 0.045 4.385 4.340 0.000 0.000 0.290 126 R C 1.005 177.185 176.300 -0.200 0.000 0.918 126 R CA 2.106 58.009 56.100 -0.328 0.000 1.130 126 R CB -0.414 29.642 30.300 -0.406 0.000 0.881 126 R HN 1.099 nan 8.270 nan 0.000 0.416 127 G N 3.156 111.897 108.800 -0.099 0.000 2.270 127 G HA2 -0.321 3.639 3.960 0.000 0.000 0.268 127 G HA3 -0.321 3.639 3.960 0.000 0.000 0.268 127 G C 0.620 175.513 174.900 -0.012 0.000 0.982 127 G CA 0.679 45.745 45.100 -0.056 0.000 0.628 127 G HN 0.560 nan 8.290 nan 0.000 0.544 128 L N -0.895 120.343 121.223 0.026 0.000 2.433 128 L HA 0.654 4.994 4.340 0.000 0.000 0.200 128 L C 1.243 178.173 176.870 0.101 0.000 1.059 128 L CA 0.983 55.866 54.840 0.071 0.000 0.835 128 L CB 0.104 42.234 42.059 0.119 0.000 1.076 128 L HN 0.647 nan 8.230 nan 0.000 0.481 129 A N -0.613 122.292 122.820 0.141 0.000 2.491 129 A HA 0.455 4.775 4.320 0.000 0.000 0.293 129 A C -0.510 177.237 177.584 0.272 0.000 1.047 129 A CA -0.556 51.618 52.037 0.228 0.000 0.735 129 A CB 0.358 19.446 19.000 0.146 0.000 1.281 129 A HN 0.377 nan 8.150 nan 0.000 0.398 130 H N 1.470 120.565 119.070 0.041 0.000 2.520 130 H HA 0.507 5.063 4.556 0.000 0.000 0.284 130 H C 0.445 175.807 175.328 0.058 0.000 1.037 130 H CA -0.000 56.071 56.048 0.038 0.000 1.168 130 H CB 0.151 29.922 29.762 0.014 0.000 1.497 130 H HN 1.207 nan 8.280 nan 0.000 0.547 131 G N 0.200 108.956 108.800 -0.073 0.000 2.349 131 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 131 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 131 G C -1.910 173.040 174.900 0.084 0.000 1.380 131 G CA -0.606 44.456 45.100 -0.063 0.000 0.811 131 G HN 0.311 nan 8.290 nan 0.000 0.519 132 F N -1.881 118.026 119.950 -0.072 0.000 2.711 132 F HA 0.954 5.481 4.527 -0.000 0.000 0.313 132 F C -0.398 175.406 175.800 0.007 0.000 1.141 132 F CA -1.169 56.811 58.000 -0.034 0.000 0.941 132 F CB 1.359 40.349 39.000 -0.017 0.000 1.349 132 F HN 1.294 nan 8.300 nan 0.000 0.464 133 A N 0.863 123.772 122.820 0.148 0.000 2.454 133 A HA 0.990 5.310 4.320 0.000 0.000 0.302 133 A C -1.584 176.173 177.584 0.288 0.000 1.079 133 A CA -0.486 51.629 52.037 0.129 0.000 0.731 133 A CB 1.364 20.521 19.000 0.262 0.000 1.299 133 A HN 1.973 nan 8.150 nan 0.000 0.413 134 A N 0.352 123.347 122.820 0.291 0.000 2.374 134 A HA 0.798 5.118 4.320 0.000 0.000 0.305 134 A C -1.051 176.647 177.584 0.190 0.000 1.053 134 A CA -0.529 51.665 52.037 0.261 0.000 0.726 134 A CB 1.438 20.709 19.000 0.453 0.000 1.229 134 A HN 2.144 nan 8.150 nan 0.000 0.431 135 V N 1.252 121.074 119.914 -0.153 0.000 3.159 135 V HA 0.840 4.960 4.120 0.000 0.000 0.308 135 V C -0.337 175.509 176.094 -0.413 0.000 1.190 135 V CA -0.157 61.950 62.300 -0.322 0.000 1.037 135 V CB 2.462 33.741 31.823 -0.906 0.000 1.060 135 V HN 1.264 nan 8.190 nan 0.000 0.437 136 S N 1.831 117.386 115.700 -0.242 0.000 2.549 136 S HA 0.635 5.105 4.470 0.000 0.000 0.297 136 S C 0.889 175.425 174.600 -0.108 0.000 1.115 136 S CA 0.179 58.229 58.200 -0.250 0.000 1.059 136 S CB 1.521 64.674 63.200 -0.078 0.000 1.046 136 S HN 1.343 nan 8.310 nan 0.000 0.506 137 G N 1.768 110.519 108.800 -0.082 0.000 2.985 137 G HA2 0.296 4.256 3.960 0.000 0.000 0.209 137 G HA3 0.296 4.256 3.960 0.000 0.000 0.209 137 G C -0.332 174.467 174.900 -0.169 0.000 1.165 137 G CA 0.134 45.211 45.100 -0.039 0.000 0.776 137 G HN 0.614 nan 8.290 nan 0.000 0.541 138 V N 1.203 121.037 119.914 -0.134 0.000 2.612 138 V HA 0.407 4.527 4.120 0.000 0.000 0.301 138 V C -0.196 175.862 176.094 -0.060 0.000 1.059 138 V CA -0.866 61.340 62.300 -0.158 0.000 0.886 138 V CB 1.813 33.553 31.823 -0.138 0.000 1.007 138 V HN 0.082 nan 8.190 nan 0.000 0.426 139 L N 2.201 123.392 121.223 -0.053 0.000 2.469 139 L HA 0.540 4.880 4.340 0.000 0.000 0.253 139 L C 0.358 177.231 176.870 0.005 0.000 1.143 139 L CA -0.922 53.924 54.840 0.009 0.000 0.804 139 L CB 0.693 42.767 42.059 0.024 0.000 1.214 139 L HN 0.559 nan 8.230 nan 0.000 0.476 140 E N 0.624 120.839 120.200 0.025 0.000 2.417 140 E HA 0.311 4.661 4.350 0.000 0.000 0.261 140 E C 0.728 177.330 176.600 0.003 0.000 1.000 140 E CA 1.052 57.460 56.400 0.014 0.000 0.919 140 E CB 0.295 30.008 29.700 0.021 0.000 0.955 140 E HN 0.744 nan 8.360 nan 0.000 0.455 141 G N 2.074 110.868 108.800 -0.010 0.000 2.195 141 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 141 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 141 G C 1.003 175.892 174.900 -0.018 0.000 0.990 141 G CA 0.011 45.105 45.100 -0.011 0.000 0.639 141 G HN 1.372 nan 8.290 nan 0.000 0.514 142 G N -0.780 107.998 108.800 -0.035 0.000 2.199 142 G HA2 0.170 4.130 3.960 0.000 0.000 0.254 142 G HA3 0.170 4.130 3.960 0.000 0.000 0.254 142 G C 1.681 176.527 174.900 -0.089 0.000 0.982 142 G CA 1.060 46.119 45.100 -0.068 0.000 0.632 142 G HN 2.138 nan 8.290 nan 0.000 0.529 143 G N -0.898 107.883 108.800 -0.031 0.000 2.712 143 G HA2 0.431 4.391 3.960 0.000 0.000 0.258 143 G HA3 0.431 4.391 3.960 0.000 0.000 0.258 143 G C -0.222 174.646 174.900 -0.053 0.000 1.241 143 G CA -0.221 44.898 45.100 0.031 0.000 0.923 143 G HN 0.304 nan 8.290 nan 0.000 0.548 144 Y N 0.573 120.792 120.300 -0.134 0.000 2.361 144 Y HA 0.402 4.952 4.550 0.000 0.000 0.332 144 Y C -1.356 174.556 175.900 0.021 0.000 1.101 144 Y CA -1.984 56.000 58.100 -0.195 0.000 1.137 144 Y CB 1.565 39.723 38.460 -0.504 0.000 1.207 144 Y HN 0.310 nan 8.280 nan 0.000 0.463 145 P HA 0.040 nan 4.420 nan 0.000 0.279 145 P C -0.867 176.635 177.300 0.336 0.000 1.239 145 P CA -0.346 62.900 63.100 0.243 0.000 0.789 145 P CB 1.220 33.013 31.700 0.155 0.000 0.933 146 D N 2.883 123.437 120.400 0.257 0.000 2.402 146 D HA 0.062 4.703 4.640 0.000 0.000 0.235 146 D C 0.972 177.434 176.300 0.269 0.000 1.226 146 D CA -0.120 54.027 54.000 0.245 0.000 0.918 146 D CB -0.131 40.788 40.800 0.198 0.000 1.043 146 D HN 0.235 nan 8.370 nan 0.000 0.506 147 L N 3.302 124.660 121.223 0.225 0.000 2.552 147 L HA 0.056 4.396 4.340 0.000 0.000 0.227 147 L C 2.414 179.428 176.870 0.240 0.000 1.146 147 L CA -0.008 54.964 54.840 0.218 0.000 0.858 147 L CB -0.207 41.898 42.059 0.077 0.000 0.969 147 L HN 0.408 nan 8.230 nan 0.000 0.451 148 R N 1.372 121.972 120.500 0.168 0.000 2.094 148 R HA -0.192 4.148 4.340 0.000 0.000 0.239 148 R C -0.453 175.885 176.300 0.064 0.000 1.137 148 R CA 2.038 58.194 56.100 0.093 0.000 0.943 148 R CB -1.117 29.221 30.300 0.064 0.000 0.850 148 R HN 0.212 nan 8.270 nan 0.000 0.433 149 P HA -0.112 nan 4.420 nan 0.000 0.223 149 P C 0.164 177.238 177.300 -0.377 0.000 1.144 149 P CA 1.265 64.230 63.100 -0.225 0.000 0.783 149 P CB 0.060 31.532 31.700 -0.378 0.000 0.771 150 F N -2.062 117.880 119.950 -0.013 0.000 2.706 150 F HA 0.396 4.923 4.527 0.000 0.000 0.308 150 F C 2.195 177.969 175.800 -0.045 0.000 1.095 150 F CA -0.054 57.930 58.000 -0.027 0.000 1.244 150 F CB -1.078 37.912 39.000 -0.018 0.000 1.063 150 F HN -0.183 nan 8.300 nan 0.000 0.582 151 A N 0.724 123.620 122.820 0.128 0.000 1.948 151 A HA -0.169 4.151 4.320 0.000 0.000 0.220 151 A C 2.030 179.622 177.584 0.014 0.000 1.177 151 A CA 1.589 53.653 52.037 0.045 0.000 0.636 151 A CB -0.301 18.711 19.000 0.020 0.000 0.815 151 A HN 0.151 nan 8.150 nan 0.000 0.449 152 R N -0.327 120.178 120.500 0.008 0.000 2.468 152 R HA 0.169 4.509 4.340 0.000 0.000 0.280 152 R C 0.253 176.556 176.300 0.005 0.000 0.963 152 R CA 0.294 56.394 56.100 0.001 0.000 1.083 152 R CB -1.235 29.063 30.300 -0.003 0.000 1.200 152 R HN 0.471 nan 8.270 nan 0.000 0.541 153 V N -0.652 119.267 119.914 0.008 0.000 2.572 153 V HA 0.201 4.321 4.120 0.000 0.000 0.291 153 V C -1.434 174.672 176.094 0.020 0.000 1.039 153 V CA -1.426 60.876 62.300 0.003 0.000 1.055 153 V CB 1.077 32.904 31.823 0.008 0.000 0.969 153 V HN -0.076 nan 8.190 nan 0.000 0.482 154 P HA -0.110 nan 4.420 nan 0.000 0.217 154 P C 0.573 177.896 177.300 0.038 0.000 1.158 154 P CA 1.646 64.781 63.100 0.059 0.000 0.887 154 P CB 0.002 31.776 31.700 0.123 0.000 0.792 155 T N 0.301 114.888 114.554 0.055 0.000 2.786 155 T HA 0.503 4.853 4.350 0.000 0.000 0.283 155 T C -0.736 174.002 174.700 0.064 0.000 0.992 155 T CA -0.451 61.675 62.100 0.043 0.000 0.954 155 T CB 0.904 69.814 68.868 0.071 0.000 0.934 155 T HN -0.224 nan 8.240 nan 0.000 0.440 156 L N 5.067 126.273 121.223 -0.028 0.000 2.341 156 L HA 0.789 5.129 4.340 0.000 0.000 0.278 156 L C -1.156 175.634 176.870 -0.132 0.000 1.005 156 L CA -0.612 54.199 54.840 -0.048 0.000 0.818 156 L CB 1.627 43.609 42.059 -0.129 0.000 1.259 156 L HN 0.430 nan 8.230 nan 0.000 0.418 157 V N 5.500 125.378 119.914 -0.060 0.000 2.487 157 V HA 0.574 4.694 4.120 0.000 0.000 0.298 157 V C -0.539 175.458 176.094 -0.161 0.000 1.028 157 V CA -0.727 61.506 62.300 -0.112 0.000 0.860 157 V CB 1.839 33.650 31.823 -0.020 0.000 0.991 157 V HN 0.513 nan 8.190 nan 0.000 0.427 158 V N 6.247 126.043 119.914 -0.196 0.000 2.417 158 V HA 0.522 4.642 4.120 0.000 0.000 0.291 158 V C -0.135 175.903 176.094 -0.095 0.000 1.024 158 V CA -0.452 61.751 62.300 -0.161 0.000 0.861 158 V CB 1.669 33.438 31.823 -0.089 0.000 0.985 158 V HN 0.625 nan 8.190 nan 0.000 0.436 159 L N 4.651 125.718 121.223 -0.260 0.000 2.334 159 L HA 0.547 4.887 4.340 0.000 0.000 0.270 159 L C 0.676 177.446 176.870 -0.167 0.000 1.018 159 L CA -0.937 53.752 54.840 -0.251 0.000 0.811 159 L CB 1.575 43.325 42.059 -0.514 0.000 1.271 159 L HN 0.678 nan 8.230 nan 0.000 0.443 160 M N 1.175 120.726 119.600 -0.082 0.000 2.393 160 M HA -0.204 4.276 4.480 0.000 0.000 0.201 160 M C 0.691 176.988 176.300 -0.005 0.000 0.403 160 M CA 0.873 56.145 55.300 -0.046 0.000 0.471 160 M CB -1.324 31.233 32.600 -0.072 0.000 1.669 160 M HN 0.892 nan 8.290 nan 0.000 0.864 161 G N -1.348 107.499 108.800 0.078 0.000 3.453 161 G HA2 0.387 4.347 3.960 0.000 0.000 0.263 161 G HA3 0.387 4.347 3.960 0.000 0.000 0.263 161 G C 0.837 175.833 174.900 0.160 0.000 1.060 161 G CA 0.229 45.441 45.100 0.186 0.000 0.793 161 G HN 0.355 nan 8.290 nan 0.000 0.532 162 V N 1.463 121.418 119.914 0.068 0.000 2.244 162 V HA -0.033 4.087 4.120 0.000 0.000 0.244 162 V C 3.080 179.142 176.094 -0.054 0.000 1.042 162 V CA 2.418 64.705 62.300 -0.022 0.000 1.006 162 V CB -0.932 30.866 31.823 -0.042 0.000 0.641 162 V HN 0.348 nan 8.190 nan 0.000 0.446 163 G N 0.157 108.937 108.800 -0.033 0.000 2.440 163 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 163 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 163 G C 1.494 176.401 174.900 0.011 0.000 1.154 163 G CA 0.532 45.614 45.100 -0.030 0.000 0.767 163 G HN 0.498 nan 8.290 nan 0.000 0.552 164 R N 0.474 121.000 120.500 0.044 0.000 2.480 164 R HA 0.182 4.522 4.340 0.000 0.000 0.277 164 R C 2.252 178.721 176.300 0.283 0.000 1.008 164 R CA -0.057 56.134 56.100 0.152 0.000 1.090 164 R CB 0.134 30.470 30.300 0.060 0.000 1.234 164 R HN 0.522 nan 8.270 nan 0.000 0.549 165 R N -0.284 120.311 120.500 0.158 0.000 2.083 165 R HA -0.099 4.241 4.340 0.000 0.000 0.237 165 R C 1.534 177.977 176.300 0.238 0.000 1.137 165 R CA 1.510 57.696 56.100 0.144 0.000 0.951 165 R CB -0.936 29.244 30.300 -0.200 0.000 0.851 165 R HN -0.030 nan 8.270 nan 0.000 0.434 166 V N 0.651 120.667 119.914 0.170 0.000 2.287 166 V HA -0.244 3.876 4.120 0.000 0.000 0.248 166 V C 2.241 178.485 176.094 0.250 0.000 1.053 166 V CA 2.130 64.535 62.300 0.174 0.000 1.027 166 V CB -0.806 31.090 31.823 0.123 0.000 0.646 166 V HN 0.523 nan 8.190 nan 0.000 0.447 167 W N 0.500 121.887 121.300 0.145 0.000 2.355 167 W HA -0.181 4.479 4.660 0.000 0.000 0.309 167 W C 2.228 178.861 176.519 0.190 0.000 1.206 167 W CA 1.906 59.349 57.345 0.164 0.000 1.284 167 W CB -0.240 29.359 29.460 0.232 0.000 1.145 167 W HN 0.189 nan 8.180 nan 0.000 0.502 168 I N 0.736 121.574 120.570 0.446 0.000 2.163 168 I HA -0.345 3.825 4.170 0.000 0.000 0.243 168 I C 2.673 178.841 176.117 0.085 0.000 1.085 168 I CA 1.584 63.038 61.300 0.257 0.000 1.347 168 I CB -1.248 37.070 38.000 0.531 0.000 1.044 168 I HN 0.107 nan 8.210 nan 0.000 0.408 169 A N 1.012 123.997 122.820 0.275 0.000 1.892 169 A HA -0.278 4.042 4.320 0.000 0.000 0.218 169 A C 2.321 179.919 177.584 0.023 0.000 1.188 169 A CA 2.039 54.203 52.037 0.212 0.000 0.631 169 A CB -0.605 18.576 19.000 0.302 0.000 0.822 169 A HN 0.351 nan 8.150 nan 0.000 0.447 170 K N -0.740 119.637 120.400 -0.038 0.000 2.063 170 K HA -0.151 4.169 4.320 0.000 0.000 0.208 170 K C 2.050 178.530 176.600 -0.200 0.000 1.048 170 K CA 1.386 57.607 56.287 -0.111 0.000 0.928 170 K CB -0.141 32.282 32.500 -0.128 0.000 0.713 170 K HN 0.422 nan 8.250 nan 0.000 0.442 171 E N 0.952 120.931 120.200 -0.368 0.000 2.072 171 E HA -0.133 4.217 4.350 0.000 0.000 0.191 171 E C 2.096 178.575 176.600 -0.201 0.000 0.985 171 E CA 0.940 57.108 56.400 -0.387 0.000 0.801 171 E CB -0.097 29.194 29.700 -0.682 0.000 0.750 171 E HN 0.304 nan 8.360 nan 0.000 0.452 172 L N 0.405 121.534 121.223 -0.157 0.000 2.083 172 L HA -0.167 4.173 4.340 0.000 0.000 0.209 172 L C 2.571 179.401 176.870 -0.067 0.000 1.083 172 L CA 0.715 55.497 54.840 -0.096 0.000 0.752 172 L CB -0.381 41.617 42.059 -0.102 0.000 0.899 172 L HN 0.115 nan 8.230 nan 0.000 0.433 173 L N -0.537 120.650 121.223 -0.060 0.000 2.056 173 L HA -0.187 4.153 4.340 0.000 0.000 0.207 173 L C 2.807 179.652 176.870 -0.042 0.000 1.078 173 L CA 1.162 55.979 54.840 -0.037 0.000 0.749 173 L CB -0.482 41.564 42.059 -0.023 0.000 0.901 173 L HN 0.254 nan 8.230 nan 0.000 0.433 174 R N 0.662 121.124 120.500 -0.064 0.000 2.148 174 R HA -0.105 4.235 4.340 0.000 0.000 0.227 174 R C 2.001 178.275 176.300 -0.043 0.000 1.103 174 R CA 0.958 57.026 56.100 -0.054 0.000 0.983 174 R CB -0.059 30.197 30.300 -0.075 0.000 0.874 174 R HN 0.351 nan 8.270 nan 0.000 0.451 175 L N -0.341 120.852 121.223 -0.050 0.000 2.599 175 L HA 0.162 4.502 4.340 0.000 0.000 0.230 175 L C 0.997 177.854 176.870 -0.021 0.000 1.141 175 L CA 0.695 55.516 54.840 -0.031 0.000 0.877 175 L CB 0.378 42.420 42.059 -0.029 0.000 1.009 175 L HN 0.627 nan 8.230 nan 0.000 0.447 176 G N 0.140 108.926 108.800 -0.022 0.000 2.148 176 G HA2 -0.209 3.751 3.960 0.000 0.000 0.203 176 G HA3 -0.209 3.751 3.960 0.000 0.000 0.203 176 G C 0.216 175.108 174.900 -0.013 0.000 0.993 176 G CA -0.556 44.535 45.100 -0.015 0.000 0.661 176 G HN 0.280 nan 8.290 nan 0.000 0.518 177 R N 0.337 120.826 120.500 -0.019 0.000 2.459 177 R HA 0.437 4.777 4.340 0.000 0.000 0.281 177 R C -0.352 175.943 176.300 -0.009 0.000 1.050 177 R CA -0.622 55.468 56.100 -0.017 0.000 1.055 177 R CB 0.704 30.985 30.300 -0.032 0.000 1.045 177 R HN 0.199 nan 8.270 nan 0.000 0.495 178 D N 2.436 122.834 120.400 -0.003 0.000 2.417 178 D HA 0.034 4.674 4.640 0.000 0.000 0.250 178 D C -1.694 174.615 176.300 0.015 0.000 1.166 178 D CA -1.860 52.144 54.000 0.006 0.000 0.881 178 D CB 1.267 42.072 40.800 0.008 0.000 1.164 178 D HN 0.155 nan 8.370 nan 0.000 0.467 179 P HA -0.052 nan 4.420 nan 0.000 0.218 179 P C 0.755 178.081 177.300 0.043 0.000 1.149 179 P CA 0.876 63.997 63.100 0.034 0.000 0.817 179 P CB 0.297 32.015 31.700 0.029 0.000 0.785 180 R N -0.344 120.177 120.500 0.035 0.000 2.307 180 R HA 0.037 4.377 4.340 0.000 0.000 0.199 180 R C 0.861 177.187 176.300 0.042 0.000 1.000 180 R CA 0.082 56.204 56.100 0.038 0.000 1.023 180 R CB -0.932 29.385 30.300 0.029 0.000 0.908 180 R HN 0.358 nan 8.270 nan 0.000 0.473 181 E N 2.592 122.814 120.200 0.038 0.000 2.480 181 E HA -0.017 4.333 4.350 0.000 0.000 0.258 181 E C -2.098 174.536 176.600 0.056 0.000 0.984 181 E CA -1.755 54.665 56.400 0.034 0.000 0.930 181 E CB 0.576 30.284 29.700 0.013 0.000 0.936 181 E HN -0.043 nan 8.360 nan 0.000 0.466 182 P HA 0.084 nan 4.420 nan 0.000 0.280 182 P C -0.824 176.523 177.300 0.079 0.000 1.244 182 P CA -0.289 62.863 63.100 0.087 0.000 0.784 182 P CB 1.428 33.178 31.700 0.083 0.000 0.913 183 T N 0.570 115.201 114.554 0.128 0.000 2.864 183 T HA 0.777 5.127 4.350 0.000 0.000 0.289 183 T C -1.180 173.569 174.700 0.082 0.000 1.082 183 T CA -0.853 61.314 62.100 0.112 0.000 1.009 183 T CB 1.338 70.388 68.868 0.303 0.000 1.234 183 T HN 0.294 nan 8.240 nan 0.000 0.526 184 L N 0.491 121.705 121.223 -0.016 0.000 2.482 184 L HA 0.783 5.123 4.340 0.000 0.000 0.263 184 L C -2.159 174.609 176.870 -0.172 0.000 0.957 184 L CA -0.744 54.017 54.840 -0.131 0.000 0.836 184 L CB 1.782 43.703 42.059 -0.231 0.000 1.324 184 L HN 0.790 nan 8.230 nan 0.000 0.406 185 F N 4.286 124.186 119.950 -0.082 0.000 2.458 185 F HA 0.692 5.219 4.527 0.000 0.000 0.336 185 F C -0.213 175.538 175.800 -0.081 0.000 1.114 185 F CA -0.654 57.296 58.000 -0.082 0.000 0.987 185 F CB 2.145 41.035 39.000 -0.184 0.000 1.130 185 F HN 0.134 nan 8.300 nan 0.000 0.458 186 V N 3.343 123.314 119.914 0.095 0.000 2.349 186 V HA 0.273 4.393 4.120 0.000 0.000 0.284 186 V C -0.393 175.735 176.094 0.055 0.000 1.014 186 V CA -0.947 61.382 62.300 0.049 0.000 0.826 186 V CB 1.226 33.057 31.823 0.013 0.000 1.009 186 V HN 0.680 nan 8.190 nan 0.000 0.431 187 E N 3.936 124.163 120.200 0.045 0.000 2.259 187 E HA 0.487 4.837 4.350 0.000 0.000 0.281 187 E C -0.035 176.576 176.600 0.018 0.000 1.027 187 E CA -0.617 55.800 56.400 0.028 0.000 0.838 187 E CB 0.608 30.313 29.700 0.008 0.000 1.066 187 E HN 0.455 nan 8.360 nan 0.000 0.401 188 R N 0.876 121.385 120.500 0.016 0.000 3.158 188 R HA -0.230 4.110 4.340 0.000 0.000 0.244 188 R C -0.324 175.984 176.300 0.014 0.000 0.900 188 R CA 0.188 56.295 56.100 0.012 0.000 0.618 188 R CB -1.845 28.458 30.300 0.006 0.000 1.061 188 R HN 0.574 nan 8.270 nan 0.000 0.471 189 A N 1.184 124.014 122.820 0.017 0.000 2.520 189 A HA 0.284 4.604 4.320 0.000 0.000 0.235 189 A C 1.427 179.020 177.584 0.014 0.000 1.065 189 A CA 0.726 52.772 52.037 0.015 0.000 0.764 189 A CB 0.278 19.287 19.000 0.014 0.000 1.002 189 A HN 1.494 nan 8.150 nan 0.000 0.502 190 S N -0.568 115.139 115.700 0.013 0.000 3.382 190 S HA -0.191 4.279 4.470 0.000 0.000 0.293 190 S C 0.244 174.850 174.600 0.009 0.000 1.262 190 S CA 2.026 60.233 58.200 0.011 0.000 0.969 190 S CB -2.624 60.584 63.200 0.013 0.000 1.136 190 S HN 2.771 nan 8.310 nan 0.000 0.635 191 T N -2.600 111.959 114.554 0.008 0.000 2.930 191 T HA 0.795 5.145 4.350 0.000 0.000 0.290 191 T C -1.552 173.150 174.700 0.003 0.000 1.052 191 T CA -1.122 60.981 62.100 0.004 0.000 1.017 191 T CB 1.989 70.859 68.868 0.004 0.000 1.137 191 T HN -0.027 nan 8.240 nan 0.000 0.511 192 P HA -0.006 nan 4.420 nan 0.000 0.222 192 P C 0.588 177.888 177.300 0.000 0.000 1.147 192 P CA 0.947 64.046 63.100 -0.001 0.000 0.790 192 P CB 0.111 31.809 31.700 -0.003 0.000 0.780 193 K N 0.215 120.614 120.400 -0.001 0.000 2.500 193 K HA 0.101 4.421 4.320 0.000 0.000 0.206 193 K C 0.707 177.309 176.600 0.002 0.000 1.034 193 K CA -0.270 56.017 56.287 -0.001 0.000 1.179 193 K CB 0.120 32.617 32.500 -0.005 0.000 0.884 193 K HN 0.250 nan 8.250 nan 0.000 0.493 194 E N 2.217 122.420 120.200 0.006 0.000 2.467 194 E HA -0.057 4.293 4.350 0.000 0.000 0.264 194 E C -0.436 176.171 176.600 0.011 0.000 1.020 194 E CA 0.395 56.801 56.400 0.010 0.000 0.945 194 E CB 0.588 30.296 29.700 0.013 0.000 0.942 194 E HN 0.085 nan 8.360 nan 0.000 0.449 195 R N 2.610 123.118 120.500 0.014 0.000 2.535 195 R HA 0.318 4.658 4.340 0.000 0.000 0.274 195 R C -1.375 174.939 176.300 0.023 0.000 1.090 195 R CA -0.642 55.467 56.100 0.016 0.000 0.930 195 R CB 1.071 31.374 30.300 0.005 0.000 1.223 195 R HN 0.532 nan 8.270 nan 0.000 0.441 196 R N 2.852 123.371 120.500 0.032 0.000 2.437 196 R HA 0.505 4.845 4.340 0.000 0.000 0.310 196 R C -1.111 175.211 176.300 0.036 0.000 0.955 196 R CA -0.965 55.148 56.100 0.022 0.000 0.851 196 R CB 2.464 32.772 30.300 0.014 0.000 1.161 196 R HN 0.200 nan 8.270 nan 0.000 0.446 197 V N 3.996 123.925 119.914 0.026 0.000 2.444 197 V HA 0.271 4.391 4.120 0.000 0.000 0.294 197 V C -0.018 176.110 176.094 0.056 0.000 1.022 197 V CA -0.804 61.534 62.300 0.064 0.000 0.850 197 V CB 1.488 33.326 31.823 0.024 0.000 0.992 197 V HN 0.706 nan 8.190 nan 0.000 0.426 198 H N 2.923 122.064 119.070 0.118 0.000 2.488 198 H HA 0.853 5.409 4.556 0.000 0.000 0.347 198 H C 0.067 175.478 175.328 0.138 0.000 1.174 198 H CA 0.088 56.213 56.048 0.128 0.000 1.307 198 H CB 2.161 31.972 29.762 0.082 0.000 1.517 198 H HN 0.852 nan 8.280 nan 0.000 0.554 199 A N 2.407 125.389 122.820 0.270 0.000 2.601 199 A HA 0.265 4.585 4.320 0.000 0.000 0.303 199 A C -0.757 176.958 177.584 0.218 0.000 1.004 199 A CA -0.843 51.323 52.037 0.216 0.000 0.742 199 A CB 0.986 20.107 19.000 0.202 0.000 1.250 199 A HN 0.701 nan 8.150 nan 0.000 0.406 200 R N 0.575 121.175 120.500 0.166 0.000 2.615 200 R HA 0.360 4.700 4.340 0.000 0.000 0.270 200 R C 1.328 177.739 176.300 0.185 0.000 1.081 200 R CA -0.550 55.639 56.100 0.149 0.000 1.154 200 R CB 0.302 30.664 30.300 0.103 0.000 1.063 200 R HN 0.754 nan 8.270 nan 0.000 0.519 201 L N 1.877 123.200 121.223 0.167 0.000 2.127 201 L HA -0.185 4.155 4.340 0.000 0.000 0.211 201 L C 1.613 178.579 176.870 0.161 0.000 1.089 201 L CA 1.866 56.823 54.840 0.194 0.000 0.757 201 L CB -0.400 41.723 42.059 0.108 0.000 0.899 201 L HN 0.651 nan 8.230 nan 0.000 0.434 202 E N -0.354 119.913 120.200 0.112 0.000 2.023 202 E HA -0.258 4.092 4.350 0.000 0.000 0.196 202 E C 1.979 178.630 176.600 0.086 0.000 1.003 202 E CA 1.798 58.248 56.400 0.084 0.000 0.809 202 E CB -0.170 29.568 29.700 0.063 0.000 0.755 202 E HN 0.653 nan 8.360 nan 0.000 0.449 203 E N 0.329 120.584 120.200 0.091 0.000 2.153 203 E HA -0.156 4.194 4.350 0.000 0.000 0.194 203 E C 2.173 178.818 176.600 0.075 0.000 0.988 203 E CA 0.959 57.402 56.400 0.073 0.000 0.811 203 E CB 0.038 29.781 29.700 0.072 0.000 0.746 203 E HN 0.083 nan 8.360 nan 0.000 0.466 204 V N 1.461 121.452 119.914 0.129 0.000 2.323 204 V HA -0.214 3.906 4.120 0.000 0.000 0.244 204 V C 2.360 178.521 176.094 0.112 0.000 1.041 204 V CA 1.766 64.144 62.300 0.129 0.000 1.025 204 V CB -0.666 31.333 31.823 0.294 0.000 0.656 204 V HN 0.318 nan 8.190 nan 0.000 0.451 205 A N -0.441 122.460 122.820 0.134 0.000 2.070 205 A HA -0.205 4.115 4.320 0.000 0.000 0.220 205 A C 1.941 179.564 177.584 0.066 0.000 1.159 205 A CA 1.570 53.667 52.037 0.101 0.000 0.656 205 A CB -0.432 18.616 19.000 0.080 0.000 0.800 205 A HN 0.665 nan 8.150 nan 0.000 0.453 206 E N -1.310 118.922 120.200 0.055 0.000 2.437 206 E HA 0.288 4.638 4.350 0.000 0.000 0.189 206 E C 1.101 177.714 176.600 0.022 0.000 1.054 206 E CA 0.169 56.590 56.400 0.036 0.000 0.874 206 E CB -0.131 29.588 29.700 0.032 0.000 1.011 206 E HN 0.670 nan 8.360 nan 0.000 0.474 207 G N 2.187 110.997 108.800 0.017 0.000 2.180 207 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 207 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 207 G C 0.857 175.740 174.900 -0.028 0.000 0.989 207 G CA 0.839 45.934 45.100 -0.008 0.000 0.692 207 G HN 0.300 nan 8.290 nan 0.000 0.526 208 K N -0.734 119.655 120.400 -0.018 0.000 2.525 208 K HA 0.291 4.611 4.320 0.000 0.000 0.192 208 K C 0.656 177.225 176.600 -0.051 0.000 1.029 208 K CA 0.508 56.782 56.287 -0.023 0.000 1.029 208 K CB 0.621 33.121 32.500 -0.000 0.000 0.814 208 K HN 0.337 nan 8.250 nan 0.000 0.503 209 V N 1.486 121.343 119.914 -0.095 0.000 2.513 209 V HA 0.193 4.313 4.120 0.000 0.000 0.299 209 V C -0.693 175.245 176.094 -0.260 0.000 1.035 209 V CA -0.959 61.236 62.300 -0.175 0.000 0.889 209 V CB 1.709 33.395 31.823 -0.229 0.000 0.988 209 V HN 0.037 nan 8.190 nan 0.000 0.440 210 E N 3.957 124.007 120.200 -0.251 0.000 2.114 210 E HA 0.636 4.986 4.350 0.000 0.000 0.266 210 E C -1.032 175.379 176.600 -0.316 0.000 0.896 210 E CA -0.436 55.816 56.400 -0.247 0.000 0.750 210 E CB 1.574 31.184 29.700 -0.150 0.000 1.121 210 E HN 0.649 nan 8.360 nan 0.000 0.413 211 V N 1.588 121.265 119.914 -0.394 0.000 2.841 211 V HA 0.723 4.843 4.120 0.000 0.000 0.310 211 V C -0.579 175.363 176.094 -0.253 0.000 1.090 211 V CA -1.058 61.005 62.300 -0.394 0.000 0.930 211 V CB 1.943 33.293 31.823 -0.788 0.000 1.014 211 V HN 0.601 nan 8.190 nan 0.000 0.425 212 R N 3.258 123.665 120.500 -0.156 0.000 2.778 212 R HA 0.696 5.036 4.340 0.000 0.000 0.277 212 R C -2.744 173.517 176.300 -0.066 0.000 0.977 212 R CA -1.883 54.156 56.100 -0.101 0.000 0.950 212 R CB 2.681 32.937 30.300 -0.074 0.000 1.165 212 R HN 0.657 nan 8.270 nan 0.000 0.474 213 P HA 0.210 nan 4.420 nan 0.000 0.278 213 P C -2.508 174.784 177.300 -0.014 0.000 1.258 213 P CA -1.344 61.743 63.100 -0.021 0.000 0.811 213 P CB 0.368 32.056 31.700 -0.021 0.000 1.063 214 P HA 0.459 nan 4.420 nan 0.000 0.284 214 P C -1.191 176.122 177.300 0.021 0.000 1.253 214 P CA -0.314 62.791 63.100 0.009 0.000 0.800 214 P CB 1.058 32.766 31.700 0.014 0.000 0.961 215 A N 2.447 125.290 122.820 0.039 0.000 2.556 215 A HA 0.619 4.939 4.320 0.000 0.000 0.294 215 A C -1.621 176.011 177.584 0.081 0.000 1.091 215 A CA -0.715 51.365 52.037 0.072 0.000 0.704 215 A CB 1.370 20.442 19.000 0.121 0.000 1.300 215 A HN 0.512 nan 8.150 nan 0.000 0.406 216 L N 0.793 122.060 121.223 0.074 0.000 2.307 216 L HA 0.754 5.094 4.340 0.000 0.000 0.284 216 L C -1.449 175.454 176.870 0.055 0.000 1.023 216 L CA -0.228 54.638 54.840 0.044 0.000 0.810 216 L CB 1.282 43.347 42.059 0.010 0.000 1.231 216 L HN 0.716 nan 8.230 nan 0.000 0.423 217 W N 7.987 129.145 121.300 -0.237 0.000 2.336 217 W HA 0.534 5.194 4.660 0.000 0.000 0.315 217 W C -1.362 174.940 176.519 -0.362 0.000 1.016 217 W CA -1.553 55.502 57.345 -0.485 0.000 1.318 217 W CB 0.706 29.854 29.460 -0.521 0.000 1.247 217 W HN 0.319 nan 8.180 nan 0.000 0.414 218 I N 7.462 127.965 120.570 -0.113 0.000 2.336 218 I HA 0.262 4.432 4.170 0.000 0.000 0.292 218 I C -0.641 175.328 176.117 -0.246 0.000 0.991 218 I CA -1.009 60.173 61.300 -0.197 0.000 1.227 218 I CB 1.085 39.004 38.000 -0.136 0.000 1.366 218 I HN 0.021 nan 8.210 nan 0.000 0.466 219 L N 6.023 127.062 121.223 -0.307 0.000 2.356 219 L HA 0.931 5.271 4.340 0.000 0.000 0.277 219 L C 0.220 177.008 176.870 -0.137 0.000 0.996 219 L CA -0.142 54.544 54.840 -0.256 0.000 0.822 219 L CB 1.715 43.526 42.059 -0.413 0.000 1.256 219 L HN 0.816 nan 8.230 nan 0.000 0.413 220 G N 1.280 110.035 108.800 -0.076 0.000 2.347 220 G HA2 0.074 4.034 3.960 0.000 0.000 0.321 220 G HA3 0.074 4.034 3.960 0.000 0.000 0.321 220 G C -0.010 174.878 174.900 -0.020 0.000 1.412 220 G CA -0.710 44.367 45.100 -0.039 0.000 0.990 220 G HN 0.321 nan 8.290 nan 0.000 0.637 221 E N -0.257 119.942 120.200 -0.003 0.000 2.160 221 E HA -0.171 4.179 4.350 0.000 0.000 0.195 221 E C 2.877 179.463 176.600 -0.023 0.000 0.991 221 E CA 1.716 58.118 56.400 0.003 0.000 0.810 221 E CB -0.356 29.355 29.700 0.019 0.000 0.742 221 E HN 1.090 nan 8.360 nan 0.000 0.466 222 V N -1.293 118.595 119.914 -0.044 0.000 2.828 222 V HA -0.163 3.957 4.120 0.000 0.000 0.260 222 V C 2.241 178.238 176.094 -0.161 0.000 1.101 222 V CA 1.122 63.350 62.300 -0.120 0.000 1.123 222 V CB -0.946 30.802 31.823 -0.124 0.000 0.704 222 V HN -0.015 nan 8.190 nan 0.000 0.493 223 V N 0.436 120.299 119.914 -0.084 0.000 2.759 223 V HA -0.084 4.036 4.120 0.000 0.000 0.256 223 V C 2.547 178.647 176.094 0.010 0.000 1.080 223 V CA 2.121 64.396 62.300 -0.042 0.000 1.101 223 V CB -0.866 30.959 31.823 0.005 0.000 0.698 223 V HN 0.565 nan 8.190 nan 0.000 0.477 224 R N -1.141 119.354 120.500 -0.008 0.000 2.507 224 R HA 0.204 4.544 4.340 0.000 0.000 0.298 224 R C 1.629 177.916 176.300 -0.021 0.000 0.999 224 R CA -0.056 56.053 56.100 0.015 0.000 1.082 224 R CB 0.644 30.960 30.300 0.026 0.000 1.246 224 R HN 0.347 nan 8.270 nan 0.000 0.553 225 V N 0.379 120.212 119.914 -0.134 0.000 2.323 225 V HA -0.043 4.077 4.120 0.000 0.000 0.244 225 V C 0.401 176.515 176.094 0.033 0.000 1.041 225 V CA 1.614 63.789 62.300 -0.209 0.000 1.025 225 V CB 0.014 31.462 31.823 -0.626 0.000 0.656 225 V HN -0.012 nan 8.190 nan 0.000 0.451 226 F N 0.000 119.920 119.950 -0.051 0.000 2.286 226 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 226 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 226 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 226 F HN 0.000 nan 8.300 nan 0.000 0.574