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 3g88_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFXGKHPGGL SERGRALLLE GGKALGLDLK PHLEAFSRLY ALLQEAXXXX DATA SEQUENCE XXXXXXXEEE VVVKHFLDSL TLLRLPLWQG PLRVLDLGTG AGFPGLPLKI DATA SEQUENCE VRPELELVLV DATRKKVAFV ERAIEVLGLK GARALWGRAE VLAREAGHRE DATA SEQUENCE AYARAVARAV APLcVLSELL LPFLEVGGAA VAMKGPRVEE ELAPLPPALE DATA SEQUENCE RLGGRLGEVL ALQLPLSGEA RHLVVLEKTA PTPPAYPRRP GVPERHPLc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.111 176.300 -0.314 0.000 1.140 1 M CA 0.000 55.022 55.300 -0.464 0.000 0.988 1 M CB 0.000 32.016 32.600 -0.974 0.000 1.302 5 K N 1.806 121.996 120.400 -0.351 0.000 2.207 5 K HA 0.664 4.988 4.320 0.006 0.000 0.255 5 K C -0.936 175.417 176.600 -0.412 0.000 0.941 5 K CA -1.063 55.031 56.287 -0.323 0.000 0.825 5 K CB 1.889 34.323 32.500 -0.111 0.000 1.119 5 K HN 0.550 nan 8.250 nan 0.000 0.430 6 H N 1.260 120.368 119.070 0.063 0.000 2.637 6 H HA 0.186 4.746 4.556 0.006 0.000 0.363 6 H C -1.808 173.566 175.328 0.077 0.000 1.131 6 H CA -2.068 54.020 56.048 0.067 0.000 1.183 6 H CB 1.525 31.332 29.762 0.074 0.000 1.637 6 H HN 0.466 nan 8.280 nan 0.000 0.531 7 P HA 0.037 nan 4.420 nan 0.000 0.222 7 P C 1.182 178.561 177.300 0.131 0.000 1.153 7 P CA 0.808 63.983 63.100 0.126 0.000 0.798 7 P CB 0.406 32.160 31.700 0.090 0.000 0.796 8 G N -1.511 107.377 108.800 0.147 0.000 3.651 8 G HA2 0.512 4.475 3.960 0.006 0.000 0.279 8 G HA3 0.512 4.475 3.960 0.006 0.000 0.279 8 G C 0.395 175.388 174.900 0.155 0.000 1.024 8 G CA 0.328 45.500 45.100 0.119 0.000 0.813 8 G HN 0.553 nan 8.290 nan 0.000 0.518 9 G N -0.340 108.605 108.800 0.241 0.000 2.450 9 G HA2 0.359 4.323 3.960 0.006 0.000 0.273 9 G HA3 0.359 4.323 3.960 0.006 0.000 0.273 9 G C -1.115 174.037 174.900 0.420 0.000 1.221 9 G CA -1.000 44.303 45.100 0.338 0.000 0.900 9 G HN 0.192 nan 8.290 nan 0.000 0.483 10 L N 2.025 123.428 121.223 0.300 0.000 2.490 10 L HA 0.346 4.690 4.340 0.006 0.000 0.274 10 L C 1.624 178.607 176.870 0.189 0.000 1.201 10 L CA -0.177 54.702 54.840 0.065 0.000 0.869 10 L CB 1.024 43.092 42.059 0.016 0.000 1.123 10 L HN 0.747 nan 8.230 nan 0.000 0.484 11 S N 1.438 117.191 115.700 0.090 0.000 2.606 11 S HA -0.015 4.458 4.470 0.006 0.000 0.257 11 S C 1.016 175.688 174.600 0.120 0.000 1.327 11 S CA -0.162 58.088 58.200 0.083 0.000 0.984 11 S CB 0.876 64.061 63.200 -0.025 0.000 0.941 11 S HN 0.781 nan 8.310 nan 0.000 0.576 12 E N 0.615 120.853 120.200 0.063 0.000 2.085 12 E HA -0.252 4.102 4.350 0.006 0.000 0.194 12 E C 2.299 178.963 176.600 0.107 0.000 0.994 12 E CA 1.274 57.764 56.400 0.151 0.000 0.801 12 E CB -0.151 29.634 29.700 0.142 0.000 0.743 12 E HN 0.744 nan 8.360 nan 0.000 0.453 13 R N -0.284 120.241 120.500 0.042 0.000 2.075 13 R HA -0.095 4.249 4.340 0.006 0.000 0.232 13 R C 2.391 178.590 176.300 -0.169 0.000 1.126 13 R CA 1.515 57.549 56.100 -0.111 0.000 0.963 13 R CB -0.557 29.693 30.300 -0.083 0.000 0.858 13 R HN 0.249 nan 8.270 nan 0.000 0.435 14 G N 0.700 109.434 108.800 -0.111 0.000 2.446 14 G HA2 -0.286 3.677 3.960 0.006 0.000 0.217 14 G HA3 -0.286 3.677 3.960 0.006 0.000 0.217 14 G C 1.399 176.245 174.900 -0.089 0.000 1.168 14 G CA 0.838 45.856 45.100 -0.138 0.000 0.771 14 G HN 0.340 nan 8.290 nan 0.000 0.551 15 R N 0.602 121.088 120.500 -0.023 0.000 2.081 15 R HA 0.080 4.424 4.340 0.006 0.000 0.235 15 R C 3.023 179.307 176.300 -0.026 0.000 1.131 15 R CA 1.183 57.291 56.100 0.013 0.000 0.960 15 R CB -0.429 29.914 30.300 0.070 0.000 0.856 15 R HN 0.340 nan 8.270 nan 0.000 0.436 16 A N 1.293 124.072 122.820 -0.068 0.000 1.902 16 A HA -0.123 4.201 4.320 0.006 0.000 0.217 16 A C 2.197 179.668 177.584 -0.188 0.000 1.181 16 A CA 1.160 53.118 52.037 -0.132 0.000 0.623 16 A CB -0.558 18.254 19.000 -0.313 0.000 0.818 16 A HN 0.177 nan 8.150 nan 0.000 0.443 17 L N -1.134 119.951 121.223 -0.230 0.000 2.046 17 L HA -0.189 4.155 4.340 0.006 0.000 0.208 17 L C 2.563 179.357 176.870 -0.128 0.000 1.077 17 L CA 1.251 55.974 54.840 -0.195 0.000 0.747 17 L CB -0.480 41.461 42.059 -0.195 0.000 0.896 17 L HN 0.477 nan 8.230 nan 0.000 0.432 18 L N -0.384 120.779 121.223 -0.100 0.000 2.027 18 L HA -0.193 4.150 4.340 0.006 0.000 0.206 18 L C 2.287 179.107 176.870 -0.084 0.000 1.074 18 L CA 1.703 56.490 54.840 -0.088 0.000 0.745 18 L CB -0.424 41.596 42.059 -0.064 0.000 0.898 18 L HN 0.102 nan 8.230 nan 0.000 0.433 19 L N -0.825 120.364 121.223 -0.056 0.000 2.046 19 L HA -0.220 4.124 4.340 0.006 0.000 0.208 19 L C 2.561 179.412 176.870 -0.033 0.000 1.077 19 L CA 1.661 56.483 54.840 -0.030 0.000 0.747 19 L CB -0.549 41.508 42.059 -0.004 0.000 0.896 19 L HN 0.402 nan 8.230 nan 0.000 0.432 20 E N -0.019 120.151 120.200 -0.050 0.000 2.047 20 E HA -0.170 4.184 4.350 0.006 0.000 0.191 20 E C 2.150 178.722 176.600 -0.046 0.000 0.987 20 E CA 1.072 57.445 56.400 -0.045 0.000 0.799 20 E CB -0.178 29.478 29.700 -0.073 0.000 0.752 20 E HN 0.486 nan 8.360 nan 0.000 0.449 21 G N 0.181 108.943 108.800 -0.064 0.000 2.440 21 G HA2 -0.259 3.705 3.960 0.006 0.000 0.218 21 G HA3 -0.259 3.705 3.960 0.006 0.000 0.218 21 G C 1.522 176.393 174.900 -0.048 0.000 1.154 21 G CA 0.815 45.879 45.100 -0.061 0.000 0.767 21 G HN 0.424 nan 8.290 nan 0.000 0.552 22 G N 0.658 109.427 108.800 -0.052 0.000 2.446 22 G HA2 -0.198 3.766 3.960 0.006 0.000 0.217 22 G HA3 -0.198 3.766 3.960 0.006 0.000 0.217 22 G C 1.807 176.700 174.900 -0.012 0.000 1.168 22 G CA 1.155 46.234 45.100 -0.035 0.000 0.771 22 G HN 0.456 nan 8.290 nan 0.000 0.551 23 K N 0.506 120.900 120.400 -0.009 0.000 2.063 23 K HA -0.015 4.309 4.320 0.006 0.000 0.208 23 K C 2.922 179.521 176.600 -0.001 0.000 1.048 23 K CA 0.995 57.283 56.287 0.001 0.000 0.928 23 K CB -0.245 32.256 32.500 0.002 0.000 0.713 23 K HN 0.279 nan 8.250 nan 0.000 0.442 24 A N 1.099 123.913 122.820 -0.010 0.000 2.019 24 A HA -0.106 4.218 4.320 0.006 0.000 0.219 24 A C 1.897 179.478 177.584 -0.005 0.000 1.164 24 A CA 1.184 53.215 52.037 -0.010 0.000 0.644 24 A CB -0.400 18.588 19.000 -0.019 0.000 0.805 24 A HN 0.192 nan 8.150 nan 0.000 0.449 25 L N -1.576 119.645 121.223 -0.003 0.000 2.591 25 L HA 0.216 4.560 4.340 0.006 0.000 0.228 25 L C 1.561 178.442 176.870 0.018 0.000 1.133 25 L CA 0.520 55.364 54.840 0.006 0.000 0.880 25 L CB -0.098 41.963 42.059 0.003 0.000 1.033 25 L HN 0.564 nan 8.230 nan 0.000 0.450 26 G N 0.605 109.415 108.800 0.017 0.000 2.131 26 G HA2 -0.229 3.735 3.960 0.006 0.000 0.223 26 G HA3 -0.229 3.735 3.960 0.006 0.000 0.223 26 G C -0.096 174.824 174.900 0.032 0.000 0.990 26 G CA -0.290 44.825 45.100 0.025 0.000 0.671 26 G HN 0.202 nan 8.290 nan 0.000 0.521 27 L N 0.236 121.477 121.223 0.030 0.000 2.346 27 L HA 0.629 4.973 4.340 0.006 0.000 0.274 27 L C -0.560 176.336 176.870 0.044 0.000 1.007 27 L CA -1.110 53.756 54.840 0.044 0.000 0.818 27 L CB 1.890 43.974 42.059 0.043 0.000 1.284 27 L HN 0.108 nan 8.230 nan 0.000 0.424 28 D N 2.542 122.978 120.400 0.060 0.000 2.412 28 D HA 0.279 4.923 4.640 0.006 0.000 0.224 28 D C 0.345 176.697 176.300 0.086 0.000 1.093 28 D CA -0.157 53.874 54.000 0.053 0.000 0.850 28 D CB 1.068 41.890 40.800 0.036 0.000 1.046 28 D HN 0.409 nan 8.370 nan 0.000 0.507 29 L N 3.396 124.667 121.223 0.080 0.000 2.592 29 L HA 0.131 4.475 4.340 0.006 0.000 0.227 29 L C 2.141 179.068 176.870 0.096 0.000 1.127 29 L CA -0.102 54.824 54.840 0.143 0.000 0.884 29 L CB 0.018 42.120 42.059 0.072 0.000 1.065 29 L HN 0.340 nan 8.230 nan 0.000 0.457 30 K N 0.932 121.349 120.400 0.030 0.000 2.074 30 K HA -0.179 4.145 4.320 0.006 0.000 0.209 30 K C -0.458 176.105 176.600 -0.061 0.000 1.048 30 K CA 1.490 57.777 56.287 -0.001 0.000 0.926 30 K CB -0.984 31.512 32.500 -0.007 0.000 0.713 30 K HN 0.286 nan 8.250 nan 0.000 0.444 31 P HA -0.104 nan 4.420 nan 0.000 0.230 31 P C 0.358 177.387 177.300 -0.451 0.000 1.158 31 P CA 1.175 64.061 63.100 -0.356 0.000 0.769 31 P CB 0.125 31.506 31.700 -0.532 0.000 0.807 32 H N -2.554 116.559 119.070 0.072 0.000 2.784 32 H HA 0.210 4.770 4.556 0.007 0.000 0.273 32 H C 1.535 176.965 175.328 0.170 0.000 1.112 32 H CA -0.426 55.671 56.048 0.083 0.000 1.162 32 H CB 0.039 29.890 29.762 0.148 0.000 1.586 32 H HN 0.028 nan 8.280 nan 0.000 0.548 33 L N 1.654 122.998 121.223 0.201 0.000 2.042 33 L HA -0.136 4.208 4.340 0.006 0.000 0.210 33 L C 1.984 178.947 176.870 0.155 0.000 1.076 33 L CA 1.819 56.772 54.840 0.189 0.000 0.749 33 L CB -0.084 42.034 42.059 0.098 0.000 0.893 33 L HN 0.025 nan 8.230 nan 0.000 0.432 34 E N -0.243 120.007 120.200 0.082 0.000 2.152 34 E HA -0.081 4.273 4.350 0.006 0.000 0.192 34 E C 2.229 178.850 176.600 0.035 0.000 0.983 34 E CA 1.151 57.582 56.400 0.052 0.000 0.818 34 E CB -0.556 29.153 29.700 0.015 0.000 0.758 34 E HN 0.593 nan 8.360 nan 0.000 0.467 35 A N 0.575 123.388 122.820 -0.011 0.000 1.898 35 A HA -0.128 4.196 4.320 0.006 0.000 0.216 35 A C 2.020 179.491 177.584 -0.188 0.000 1.181 35 A CA 1.003 52.961 52.037 -0.132 0.000 0.620 35 A CB -0.779 18.080 19.000 -0.234 0.000 0.819 35 A HN 0.147 nan 8.150 nan 0.000 0.442 36 F N 0.124 120.018 119.950 -0.093 0.000 2.171 36 F HA -0.119 4.412 4.527 0.006 0.000 0.300 36 F C 2.948 178.791 175.800 0.072 0.000 1.090 36 F CA 1.427 59.299 58.000 -0.213 0.000 1.293 36 F CB -0.529 38.286 39.000 -0.308 0.000 1.013 36 F HN 0.251 nan 8.300 nan 0.000 0.486 37 S N -0.292 115.578 115.700 0.283 0.000 2.356 37 S HA -0.235 4.239 4.470 0.006 0.000 0.223 37 S C 2.332 177.106 174.600 0.291 0.000 1.032 37 S CA 1.355 59.735 58.200 0.300 0.000 1.005 37 S CB -0.194 63.120 63.200 0.190 0.000 0.867 37 S HN 0.212 nan 8.310 nan 0.000 0.449 38 R N 0.909 121.505 120.500 0.160 0.000 2.096 38 R HA 0.046 4.390 4.340 0.006 0.000 0.235 38 R C 2.118 178.494 176.300 0.128 0.000 1.127 38 R CA 1.467 57.629 56.100 0.104 0.000 0.968 38 R CB -1.201 29.112 30.300 0.022 0.000 0.861 38 R HN 0.468 nan 8.270 nan 0.000 0.440 39 L N -0.135 121.173 121.223 0.141 0.000 2.046 39 L HA -0.117 4.227 4.340 0.006 0.000 0.208 39 L C 2.001 179.135 176.870 0.440 0.000 1.077 39 L CA 1.845 56.812 54.840 0.212 0.000 0.747 39 L CB -1.011 41.118 42.059 0.117 0.000 0.896 39 L HN 0.355 nan 8.230 nan 0.000 0.432 40 Y N 0.298 120.876 120.300 0.463 0.000 2.181 40 Y HA -0.207 4.347 4.550 0.006 0.000 0.288 40 Y C 2.349 178.403 175.900 0.256 0.000 1.146 40 Y CA 1.851 60.202 58.100 0.418 0.000 1.164 40 Y CB -0.700 37.995 38.460 0.391 0.000 0.982 40 Y HN 0.222 nan 8.280 nan 0.000 0.515 41 A N 0.513 123.381 122.820 0.079 0.000 1.933 41 A HA -0.158 4.166 4.320 0.006 0.000 0.218 41 A C 2.330 179.901 177.584 -0.022 0.000 1.175 41 A CA 1.830 53.834 52.037 -0.055 0.000 0.628 41 A CB -1.176 17.867 19.000 0.071 0.000 0.814 41 A HN 0.578 nan 8.150 nan 0.000 0.444 42 L N -0.820 120.452 121.223 0.082 0.000 2.046 42 L HA -0.189 4.155 4.340 0.006 0.000 0.208 42 L C 2.545 179.610 176.870 0.326 0.000 1.077 42 L CA 1.092 56.024 54.840 0.152 0.000 0.747 42 L CB -0.482 41.620 42.059 0.071 0.000 0.896 42 L HN 0.378 nan 8.230 nan 0.000 0.432 43 L N -1.051 120.348 121.223 0.292 0.000 2.083 43 L HA -0.207 4.137 4.340 0.006 0.000 0.209 43 L C 2.829 179.667 176.870 -0.053 0.000 1.083 43 L CA 0.964 55.882 54.840 0.129 0.000 0.752 43 L CB -0.474 41.663 42.059 0.130 0.000 0.899 43 L HN 0.324 nan 8.230 nan 0.000 0.433 44 Q N -0.179 119.523 119.800 -0.165 0.000 2.046 44 Q HA -0.251 4.093 4.340 0.006 0.000 0.200 44 Q C 2.057 178.014 176.000 -0.072 0.000 0.975 44 Q CA 1.596 57.289 55.803 -0.183 0.000 0.836 44 Q CB -0.255 28.291 28.738 -0.319 0.000 0.896 44 Q HN 0.571 nan 8.270 nan 0.000 0.428 45 E N 0.578 120.764 120.200 -0.024 0.000 2.118 45 E HA -0.099 4.254 4.350 0.006 0.000 0.195 45 E C 0.507 177.130 176.600 0.038 0.000 0.992 45 E CA 0.661 57.071 56.400 0.016 0.000 0.804 45 E CB 0.083 29.804 29.700 0.036 0.000 0.741 45 E HN 0.241 nan 8.360 nan 0.000 0.458 59 E N 1.748 121.964 120.200 0.027 0.000 2.077 59 E HA -0.227 4.127 4.350 0.006 0.000 0.193 59 E C 1.823 178.317 176.600 -0.175 0.000 0.989 59 E CA 1.737 58.079 56.400 -0.097 0.000 0.800 59 E CB 0.081 29.663 29.700 -0.197 0.000 0.746 59 E HN 0.210 nan 8.360 nan 0.000 0.452 60 E N -0.140 119.977 120.200 -0.138 0.000 2.118 60 E HA -0.182 4.172 4.350 0.006 0.000 0.195 60 E C 2.049 178.541 176.600 -0.180 0.000 0.992 60 E CA 1.405 57.711 56.400 -0.156 0.000 0.804 60 E CB 0.068 29.693 29.700 -0.125 0.000 0.741 60 E HN 0.156 nan 8.360 nan 0.000 0.458 61 V N 0.344 120.167 119.914 -0.152 0.000 2.287 61 V HA -0.270 3.854 4.120 0.006 0.000 0.248 61 V C 2.398 178.346 176.094 -0.244 0.000 1.053 61 V CA 1.624 63.807 62.300 -0.196 0.000 1.027 61 V CB -0.327 31.430 31.823 -0.109 0.000 0.646 61 V HN 0.247 nan 8.190 nan 0.000 0.447 62 V N -0.423 119.393 119.914 -0.164 0.000 2.295 62 V HA -0.224 3.900 4.120 0.006 0.000 0.246 62 V C 2.417 178.150 176.094 -0.601 0.000 1.049 62 V CA 1.915 64.043 62.300 -0.286 0.000 1.024 62 V CB -0.447 31.297 31.823 -0.133 0.000 0.648 62 V HN 0.412 nan 8.190 nan 0.000 0.447 63 V N -0.235 119.414 119.914 -0.442 0.000 2.392 63 V HA -0.306 3.818 4.120 0.006 0.000 0.249 63 V C 2.415 178.380 176.094 -0.216 0.000 1.059 63 V CA 2.109 64.224 62.300 -0.308 0.000 1.051 63 V CB -0.745 30.970 31.823 -0.179 0.000 0.658 63 V HN 0.554 nan 8.190 nan 0.000 0.455 64 K N -1.159 119.082 120.400 -0.263 0.000 2.097 64 K HA -0.150 4.174 4.320 0.006 0.000 0.206 64 K C 2.200 178.645 176.600 -0.259 0.000 1.049 64 K CA 1.332 57.465 56.287 -0.256 0.000 0.933 64 K CB -0.276 32.039 32.500 -0.309 0.000 0.717 64 K HN 0.534 nan 8.250 nan 0.000 0.442 65 H N -0.396 118.518 119.070 -0.260 0.000 2.387 65 H HA -0.092 4.468 4.556 0.006 0.000 0.299 65 H C 2.025 177.370 175.328 0.028 0.000 1.090 65 H CA 1.226 57.104 56.048 -0.283 0.000 1.332 65 H CB -0.132 29.207 29.762 -0.705 0.000 1.386 65 H HN 0.113 nan 8.280 nan 0.000 0.516 66 F N 0.832 120.874 119.950 0.153 0.000 2.095 66 F HA -0.150 4.381 4.527 0.006 0.000 0.298 66 F C 2.711 178.516 175.800 0.008 0.000 1.104 66 F CA 0.666 58.763 58.000 0.162 0.000 1.232 66 F CB -1.145 37.822 39.000 -0.056 0.000 0.987 66 F HN 0.039 nan 8.300 nan 0.000 0.475 67 L N -0.619 120.680 121.223 0.127 0.000 2.056 67 L HA -0.194 4.150 4.340 0.006 0.000 0.207 67 L C 2.226 179.114 176.870 0.029 0.000 1.078 67 L CA 1.485 56.336 54.840 0.019 0.000 0.749 67 L CB -0.657 41.379 42.059 -0.038 0.000 0.901 67 L HN 0.049 nan 8.230 nan 0.000 0.433 68 D N -0.196 120.221 120.400 0.028 0.000 2.104 68 D HA -0.173 4.471 4.640 0.006 0.000 0.194 68 D C 2.254 178.601 176.300 0.079 0.000 0.994 68 D CA 1.515 55.534 54.000 0.031 0.000 0.830 68 D CB 0.139 40.946 40.800 0.012 0.000 0.959 68 D HN 0.083 nan 8.370 nan 0.000 0.452 69 S N -0.486 115.304 115.700 0.150 0.000 2.370 69 S HA -0.102 4.372 4.470 0.006 0.000 0.226 69 S C 2.036 176.676 174.600 0.068 0.000 1.033 69 S CA 0.619 58.916 58.200 0.161 0.000 1.011 69 S CB -0.275 63.112 63.200 0.311 0.000 0.852 69 S HN 0.339 nan 8.310 nan 0.000 0.457 70 L N 1.772 123.033 121.223 0.063 0.000 2.465 70 L HA -0.054 4.290 4.340 0.006 0.000 0.224 70 L C 2.650 179.521 176.870 0.003 0.000 1.145 70 L CA 1.165 56.009 54.840 0.007 0.000 0.834 70 L CB -1.089 40.970 42.059 -0.001 0.000 0.944 70 L HN 0.488 nan 8.230 nan 0.000 0.451 71 T N -2.599 111.968 114.554 0.023 0.000 2.897 71 T HA -0.180 4.174 4.350 0.006 0.000 0.271 71 T C 1.777 176.517 174.700 0.066 0.000 1.084 71 T CA 0.760 62.881 62.100 0.035 0.000 1.123 71 T CB -0.427 68.461 68.868 0.032 0.000 0.865 71 T HN 0.284 nan 8.240 nan 0.000 0.496 72 L N 0.153 121.404 121.223 0.046 0.000 2.129 72 L HA -0.024 4.320 4.340 0.006 0.000 0.212 72 L C 2.512 179.526 176.870 0.239 0.000 1.087 72 L CA 1.214 56.123 54.840 0.114 0.000 0.757 72 L CB -0.621 41.370 42.059 -0.113 0.000 0.896 72 L HN 0.325 nan 8.230 nan 0.000 0.434 73 L N -0.565 120.712 121.223 0.089 0.000 2.633 73 L HA -0.096 4.248 4.340 0.006 0.000 0.235 73 L C 2.127 179.115 176.870 0.196 0.000 1.163 73 L CA 0.161 55.105 54.840 0.173 0.000 0.859 73 L CB -0.433 41.664 42.059 0.063 0.000 0.973 73 L HN 0.242 nan 8.230 nan 0.000 0.451 74 R N 0.193 120.788 120.500 0.159 0.000 2.323 74 R HA 0.193 4.537 4.340 0.006 0.000 0.198 74 R C 0.202 176.578 176.300 0.127 0.000 0.988 74 R CA 0.377 56.547 56.100 0.117 0.000 1.041 74 R CB -0.329 30.018 30.300 0.078 0.000 0.926 74 R HN 0.307 nan 8.270 nan 0.000 0.476 75 L N 2.652 123.992 121.223 0.196 0.000 2.322 75 L HA 0.340 4.684 4.340 0.006 0.000 0.281 75 L C -1.867 175.053 176.870 0.083 0.000 1.014 75 L CA -2.004 52.911 54.840 0.125 0.000 0.815 75 L CB 2.294 44.430 42.059 0.129 0.000 1.247 75 L HN -0.255 nan 8.230 nan 0.000 0.421 76 P HA 0.109 nan 4.420 nan 0.000 0.228 76 P C 0.348 177.538 177.300 -0.184 0.000 1.748 76 P CA 0.191 63.274 63.100 -0.028 0.000 0.909 76 P CB 0.076 31.767 31.700 -0.015 0.000 1.882 77 L N -1.936 118.991 121.223 -0.493 0.000 2.728 77 L HA 0.264 4.608 4.340 0.006 0.000 0.238 77 L C 0.397 176.644 176.870 -1.037 0.000 1.143 77 L CA 0.129 54.428 54.840 -0.902 0.000 0.937 77 L CB 0.051 41.345 42.059 -1.276 0.000 1.225 77 L HN 0.140 nan 8.230 nan 0.000 0.507 78 W N -0.372 120.943 121.300 0.025 0.000 2.145 78 W HA 0.304 4.969 4.660 0.007 0.000 0.370 78 W C 0.243 176.774 176.519 0.021 0.000 0.850 78 W CA -0.606 56.754 57.345 0.023 0.000 2.615 78 W CB 0.470 29.942 29.460 0.022 0.000 1.376 78 W HN -0.111 nan 8.180 nan 0.000 0.654 79 Q N 1.169 121.035 119.800 0.110 0.000 2.279 79 Q HA 0.520 4.864 4.340 0.006 0.000 0.256 79 Q C 0.811 176.855 176.000 0.074 0.000 0.937 79 Q CA 0.539 56.392 55.803 0.083 0.000 0.933 79 Q CB 1.303 30.062 28.738 0.035 0.000 1.189 79 Q HN 0.434 nan 8.270 nan 0.000 0.417 80 G N 4.430 113.275 108.800 0.076 0.000 2.693 80 G HA2 -0.188 3.776 3.960 0.006 0.000 0.226 80 G HA3 -0.188 3.776 3.960 0.006 0.000 0.226 80 G C -2.337 172.604 174.900 0.069 0.000 1.354 80 G CA -0.774 44.361 45.100 0.058 0.000 0.873 80 G HN 0.538 nan 8.290 nan 0.000 0.562 81 P HA 0.348 nan 4.420 nan 0.000 0.220 81 P C 0.495 177.831 177.300 0.059 0.000 1.778 81 P CA -0.291 62.839 63.100 0.051 0.000 0.912 81 P CB -0.375 31.345 31.700 0.032 0.000 1.861 82 L N 0.026 121.300 121.223 0.085 0.000 2.456 82 L HA 0.186 4.530 4.340 0.006 0.000 0.272 82 L C 1.280 178.224 176.870 0.123 0.000 1.189 82 L CA -0.217 54.682 54.840 0.099 0.000 0.846 82 L CB 0.324 42.460 42.059 0.129 0.000 1.111 82 L HN 0.046 nan 8.230 nan 0.000 0.475 83 R N 1.950 122.521 120.500 0.118 0.000 2.234 83 R HA 0.510 4.854 4.340 0.006 0.000 0.324 83 R C -1.346 175.141 176.300 0.310 0.000 1.054 83 R CA -0.356 55.839 56.100 0.160 0.000 0.912 83 R CB 0.822 31.145 30.300 0.038 0.000 1.030 83 R HN 0.436 nan 8.270 nan 0.000 0.455 84 V N 6.091 126.199 119.914 0.323 0.000 2.588 84 V HA 0.344 4.468 4.120 0.006 0.000 0.304 84 V C -0.914 175.256 176.094 0.125 0.000 1.042 84 V CA -1.007 61.455 62.300 0.270 0.000 0.877 84 V CB 1.702 33.667 31.823 0.237 0.000 0.996 84 V HN 0.599 nan 8.190 nan 0.000 0.425 85 L N 3.619 124.756 121.223 -0.142 0.000 2.296 85 L HA 0.689 5.033 4.340 0.006 0.000 0.286 85 L C -0.536 176.183 176.870 -0.252 0.000 1.023 85 L CA 0.180 54.743 54.840 -0.461 0.000 0.812 85 L CB 1.424 42.826 42.059 -1.095 0.000 1.223 85 L HN 0.712 nan 8.230 nan 0.000 0.421 86 D N 4.720 125.000 120.400 -0.199 0.000 2.427 86 D HA 0.240 4.884 4.640 0.006 0.000 0.226 86 D C -1.142 175.062 176.300 -0.159 0.000 1.076 86 D CA -0.257 53.665 54.000 -0.129 0.000 0.849 86 D CB 0.871 41.621 40.800 -0.083 0.000 1.052 86 D HN 0.521 nan 8.370 nan 0.000 0.515 87 L N 3.687 124.815 121.223 -0.157 0.000 2.265 87 L HA 0.562 4.906 4.340 0.006 0.000 0.288 87 L C 1.073 177.912 176.870 -0.052 0.000 1.058 87 L CA 0.508 55.257 54.840 -0.152 0.000 0.809 87 L CB 1.057 43.022 42.059 -0.157 0.000 1.179 87 L HN 0.631 nan 8.230 nan 0.000 0.429 88 G N 2.577 111.359 108.800 -0.030 0.000 2.256 88 G HA2 -0.327 3.637 3.960 0.006 0.000 0.272 88 G HA3 -0.327 3.637 3.960 0.006 0.000 0.272 88 G C 0.762 175.676 174.900 0.024 0.000 1.076 88 G CA 0.581 45.688 45.100 0.012 0.000 0.882 88 G HN 0.883 nan 8.290 nan 0.000 0.497 89 T N -0.694 113.869 114.554 0.015 0.000 2.977 89 T HA 0.282 4.636 4.350 0.006 0.000 0.271 89 T C 2.564 177.307 174.700 0.072 0.000 1.105 89 T CA 2.506 64.624 62.100 0.031 0.000 1.116 89 T CB -0.583 68.283 68.868 -0.002 0.000 0.878 89 T HN 2.370 nan 8.240 nan 0.000 0.509 90 G N 0.717 109.555 108.800 0.063 0.000 2.622 90 G HA2 -0.313 3.651 3.960 0.006 0.000 0.307 90 G HA3 -0.313 3.651 3.960 0.006 0.000 0.307 90 G C 1.067 176.019 174.900 0.086 0.000 1.226 90 G CA 0.355 45.494 45.100 0.066 0.000 0.997 90 G HN 1.137 nan 8.290 nan 0.000 0.551 91 A N 0.571 123.460 122.820 0.115 0.000 2.276 91 A HA 0.565 4.889 4.320 0.006 0.000 0.212 91 A C 2.045 179.714 177.584 0.141 0.000 1.230 91 A CA 1.718 53.827 52.037 0.121 0.000 0.844 91 A CB -0.857 18.112 19.000 -0.052 0.000 0.860 91 A HN 2.855 nan 8.150 nan 0.000 0.486 92 G N -1.702 107.103 108.800 0.009 0.000 2.245 92 G HA2 -0.096 3.868 3.960 0.006 0.000 0.130 92 G HA3 -0.096 3.868 3.960 0.006 0.000 0.130 92 G C -0.433 174.163 174.900 -0.506 0.000 1.040 92 G CA -0.473 44.493 45.100 -0.223 0.000 0.713 92 G HN 0.273 nan 8.290 nan 0.000 0.488 93 F N 0.139 120.117 119.950 0.047 0.000 2.529 93 F HA 0.572 5.103 4.527 0.006 0.000 0.320 93 F C -1.288 174.524 175.800 0.019 0.000 1.118 93 F CA -2.333 55.696 58.000 0.048 0.000 0.915 93 F CB 2.585 41.605 39.000 0.034 0.000 1.161 93 F HN -0.100 nan 8.300 nan 0.000 0.445 94 P HA 0.101 nan 4.420 nan 0.000 0.255 94 P C 1.207 178.504 177.300 -0.005 0.000 1.248 94 P CA 0.455 63.643 63.100 0.147 0.000 0.807 94 P CB 0.442 32.193 31.700 0.084 0.000 1.150 95 G N 1.213 109.974 108.800 -0.065 0.000 2.440 95 G HA2 -0.207 3.757 3.960 0.006 0.000 0.218 95 G HA3 -0.207 3.757 3.960 0.006 0.000 0.218 95 G C 1.515 176.318 174.900 -0.162 0.000 1.154 95 G CA 0.460 45.487 45.100 -0.120 0.000 0.767 95 G HN 0.219 nan 8.290 nan 0.000 0.552 96 L N 0.694 121.788 121.223 -0.216 0.000 2.044 96 L HA -0.010 4.334 4.340 0.006 0.000 0.205 96 L C 0.090 176.819 176.870 -0.234 0.000 1.075 96 L CA 0.924 55.614 54.840 -0.250 0.000 0.747 96 L CB -1.106 40.763 42.059 -0.316 0.000 0.903 96 L HN 0.171 nan 8.230 nan 0.000 0.435 97 P HA -0.201 nan 4.420 nan 0.000 0.215 97 P C 1.755 179.020 177.300 -0.058 0.000 1.153 97 P CA 1.130 64.257 63.100 0.046 0.000 0.853 97 P CB 0.052 31.944 31.700 0.320 0.000 0.788 98 L N 0.245 121.392 121.223 -0.127 0.000 2.012 98 L HA -0.176 4.168 4.340 0.006 0.000 0.210 98 L C 2.254 178.987 176.870 -0.228 0.000 1.073 98 L CA 2.132 56.831 54.840 -0.235 0.000 0.748 98 L CB -1.171 40.677 42.059 -0.353 0.000 0.891 98 L HN -0.225 nan 8.230 nan 0.000 0.431 99 K N 0.002 120.278 120.400 -0.206 0.000 2.097 99 K HA -0.113 4.211 4.320 0.006 0.000 0.206 99 K C 1.926 178.393 176.600 -0.222 0.000 1.049 99 K CA 1.865 58.044 56.287 -0.180 0.000 0.933 99 K CB -0.541 31.866 32.500 -0.155 0.000 0.717 99 K HN 0.483 nan 8.250 nan 0.000 0.442 100 I N 0.508 120.892 120.570 -0.310 0.000 2.208 100 I HA -0.254 3.920 4.170 0.006 0.000 0.245 100 I C 2.017 177.806 176.117 -0.548 0.000 1.097 100 I CA 1.487 62.528 61.300 -0.432 0.000 1.363 100 I CB -0.220 37.359 38.000 -0.702 0.000 1.051 100 I HN 0.141 nan 8.210 nan 0.000 0.413 101 V N -2.628 117.007 119.914 -0.466 0.000 3.354 101 V HA 0.172 4.296 4.120 0.006 0.000 0.258 101 V C 1.039 177.010 176.094 -0.204 0.000 1.159 101 V CA 0.534 62.540 62.300 -0.491 0.000 1.125 101 V CB -0.233 31.451 31.823 -0.232 0.000 0.774 101 V HN 0.224 nan 8.190 nan 0.000 0.464 102 R N 1.243 121.649 120.500 -0.157 0.000 2.651 102 R HA 0.392 4.735 4.340 0.006 0.000 0.282 102 R C -2.271 174.001 176.300 -0.047 0.000 1.565 102 R CA -1.837 54.228 56.100 -0.058 0.000 1.661 102 R CB 0.821 31.102 30.300 -0.032 0.000 1.189 102 R HN 0.360 nan 8.270 nan 0.000 0.621 103 P HA -0.070 nan 4.420 nan 0.000 0.225 103 P C 0.610 177.906 177.300 -0.005 0.000 1.148 103 P CA 0.893 63.973 63.100 -0.033 0.000 0.779 103 P CB 0.485 32.177 31.700 -0.014 0.000 0.780 104 E N -0.452 119.759 120.200 0.018 0.000 2.274 104 E HA 0.003 4.357 4.350 0.006 0.000 0.194 104 E C 0.650 177.275 176.600 0.041 0.000 0.996 104 E CA -0.047 56.372 56.400 0.031 0.000 0.840 104 E CB -0.227 29.500 29.700 0.044 0.000 0.772 104 E HN 0.306 nan 8.360 nan 0.000 0.491 105 L N 2.138 123.391 121.223 0.050 0.000 2.525 105 L HA -0.001 4.343 4.340 0.006 0.000 0.278 105 L C 0.627 177.528 176.870 0.051 0.000 1.218 105 L CA 0.322 55.207 54.840 0.074 0.000 0.878 105 L CB 0.119 42.225 42.059 0.080 0.000 1.127 105 L HN 0.080 nan 8.230 nan 0.000 0.492 106 E N 4.072 124.315 120.200 0.071 0.000 2.014 106 E HA 0.272 4.626 4.350 0.006 0.000 0.275 106 E C -1.275 175.380 176.600 0.091 0.000 0.997 106 E CA -0.844 55.593 56.400 0.062 0.000 0.804 106 E CB 1.031 30.764 29.700 0.055 0.000 1.090 106 E HN 0.304 nan 8.360 nan 0.000 0.401 107 L N 5.419 126.678 121.223 0.059 0.000 2.309 107 L HA 0.399 4.743 4.340 0.006 0.000 0.282 107 L C -1.252 175.657 176.870 0.065 0.000 1.036 107 L CA -0.750 54.123 54.840 0.055 0.000 0.806 107 L CB 1.797 43.852 42.059 -0.007 0.000 1.220 107 L HN 0.344 nan 8.230 nan 0.000 0.429 108 V N 6.307 126.270 119.914 0.083 0.000 2.409 108 V HA 0.442 4.566 4.120 0.006 0.000 0.291 108 V C -0.576 175.494 176.094 -0.040 0.000 1.020 108 V CA -0.533 61.805 62.300 0.065 0.000 0.848 108 V CB 1.565 33.498 31.823 0.183 0.000 0.990 108 V HN 0.513 nan 8.190 nan 0.000 0.430 109 L N 6.179 127.380 121.223 -0.036 0.000 2.294 109 L HA 0.600 4.944 4.340 0.006 0.000 0.283 109 L C -0.218 176.624 176.870 -0.047 0.000 1.015 109 L CA -0.154 54.650 54.840 -0.059 0.000 0.831 109 L CB 1.648 43.678 42.059 -0.047 0.000 1.217 109 L HN 0.355 nan 8.230 nan 0.000 0.420 110 V N 2.346 122.208 119.914 -0.086 0.000 2.483 110 V HA 0.561 4.684 4.120 0.006 0.000 0.295 110 V C -0.490 175.600 176.094 -0.006 0.000 1.035 110 V CA -0.476 61.786 62.300 -0.064 0.000 0.896 110 V CB 1.904 33.624 31.823 -0.171 0.000 0.986 110 V HN 0.741 nan 8.190 nan 0.000 0.447 111 D N 2.165 122.606 120.400 0.069 0.000 2.753 111 D HA 0.481 5.125 4.640 0.006 0.000 0.224 111 D C 0.320 176.747 176.300 0.213 0.000 1.213 111 D CA -0.222 53.842 54.000 0.106 0.000 0.833 111 D CB 2.832 43.691 40.800 0.098 0.000 1.607 111 D HN 0.511 nan 8.370 nan 0.000 0.463 112 A N 1.594 124.523 122.820 0.181 0.000 2.167 112 A HA 0.121 4.445 4.320 0.006 0.000 0.214 112 A C 0.805 178.643 177.584 0.425 0.000 1.151 112 A CA 0.737 52.915 52.037 0.235 0.000 0.735 112 A CB 0.058 19.131 19.000 0.121 0.000 0.802 112 A HN 0.400 nan 8.150 nan 0.000 0.467 113 T N -0.134 114.586 114.554 0.278 0.000 2.733 113 T HA 0.279 4.633 4.350 0.006 0.000 0.294 113 T C 1.044 175.719 174.700 -0.041 0.000 0.956 113 T CA -0.497 61.694 62.100 0.152 0.000 0.987 113 T CB 1.537 70.444 68.868 0.064 0.000 0.920 113 T HN 0.441 nan 8.240 nan 0.000 0.470 114 R N 3.235 123.499 120.500 -0.393 0.000 2.091 114 R HA -0.136 4.208 4.340 0.006 0.000 0.238 114 R C 2.253 178.320 176.300 -0.389 0.000 1.136 114 R CA 1.691 57.261 56.100 -0.883 0.000 0.959 114 R CB -0.020 29.426 30.300 -1.424 0.000 0.856 114 R HN 0.666 nan 8.270 nan 0.000 0.437 115 K N -0.155 120.107 120.400 -0.230 0.000 2.211 115 K HA -0.091 4.233 4.320 0.006 0.000 0.203 115 K C 1.582 178.162 176.600 -0.033 0.000 1.050 115 K CA 0.933 57.149 56.287 -0.117 0.000 0.945 115 K CB 0.050 32.499 32.500 -0.084 0.000 0.732 115 K HN -0.026 nan 8.250 nan 0.000 0.451 116 K N 1.331 121.716 120.400 -0.026 0.000 2.025 116 K HA -0.030 4.294 4.320 0.006 0.000 0.207 116 K C 2.293 178.941 176.600 0.081 0.000 1.049 116 K CA 1.070 57.380 56.287 0.039 0.000 0.933 116 K CB -0.662 31.857 32.500 0.031 0.000 0.714 116 K HN 0.056 nan 8.250 nan 0.000 0.438 117 V N 2.018 121.945 119.914 0.021 0.000 2.332 117 V HA -0.270 3.854 4.120 0.006 0.000 0.248 117 V C 2.523 178.621 176.094 0.008 0.000 1.055 117 V CA 2.065 64.380 62.300 0.026 0.000 1.038 117 V CB -0.914 30.928 31.823 0.031 0.000 0.651 117 V HN 0.306 nan 8.190 nan 0.000 0.450 118 A N -0.509 122.295 122.820 -0.028 0.000 1.908 118 A HA -0.262 4.062 4.320 0.006 0.000 0.218 118 A C 2.121 179.712 177.584 0.012 0.000 1.181 118 A CA 2.143 54.163 52.037 -0.028 0.000 0.627 118 A CB -0.743 18.224 19.000 -0.055 0.000 0.818 118 A HN 0.549 nan 8.150 nan 0.000 0.445 119 F N 0.778 120.691 119.950 -0.062 0.000 2.102 119 F HA -0.171 4.360 4.527 0.006 0.000 0.298 119 F C 2.221 177.990 175.800 -0.051 0.000 1.105 119 F CA 2.099 60.070 58.000 -0.048 0.000 1.239 119 F CB -0.319 38.660 39.000 -0.036 0.000 0.991 119 F HN 0.028 nan 8.300 nan 0.000 0.474 120 V N 0.494 120.428 119.914 0.034 0.000 2.343 120 V HA -0.312 3.812 4.120 0.006 0.000 0.247 120 V C 2.387 178.377 176.094 -0.173 0.000 1.051 120 V CA 2.280 64.528 62.300 -0.088 0.000 1.036 120 V CB -0.807 31.020 31.823 0.005 0.000 0.654 120 V HN 0.452 nan 8.190 nan 0.000 0.451 121 E N 0.291 120.422 120.200 -0.116 0.000 2.077 121 E HA -0.272 4.082 4.350 0.006 0.000 0.193 121 E C 2.461 178.971 176.600 -0.151 0.000 0.989 121 E CA 1.395 57.733 56.400 -0.104 0.000 0.800 121 E CB -0.097 29.567 29.700 -0.060 0.000 0.746 121 E HN 0.516 nan 8.360 nan 0.000 0.452 122 R N 0.062 120.440 120.500 -0.204 0.000 2.092 122 R HA -0.093 4.251 4.340 0.006 0.000 0.231 122 R C 2.177 178.300 176.300 -0.296 0.000 1.119 122 R CA 1.192 57.155 56.100 -0.228 0.000 0.970 122 R CB -0.238 29.926 30.300 -0.227 0.000 0.864 122 R HN 0.168 nan 8.270 nan 0.000 0.440 123 A N 1.224 123.775 122.820 -0.448 0.000 1.902 123 A HA -0.127 4.197 4.320 0.006 0.000 0.217 123 A C 2.142 179.575 177.584 -0.251 0.000 1.181 123 A CA 1.365 53.156 52.037 -0.409 0.000 0.623 123 A CB -0.474 18.210 19.000 -0.526 0.000 0.818 123 A HN 0.366 nan 8.150 nan 0.000 0.443 124 I N -0.760 119.683 120.570 -0.212 0.000 2.226 124 I HA -0.247 3.927 4.170 0.006 0.000 0.245 124 I C 2.574 178.615 176.117 -0.127 0.000 1.100 124 I CA 1.830 63.039 61.300 -0.153 0.000 1.374 124 I CB -0.202 37.727 38.000 -0.118 0.000 1.057 124 I HN 0.391 nan 8.210 nan 0.000 0.413 125 E N 0.691 120.817 120.200 -0.124 0.000 2.072 125 E HA -0.143 4.211 4.350 0.006 0.000 0.191 125 E C 2.125 178.667 176.600 -0.095 0.000 0.985 125 E CA 1.288 57.630 56.400 -0.096 0.000 0.801 125 E CB -0.112 29.536 29.700 -0.087 0.000 0.750 125 E HN 0.229 nan 8.360 nan 0.000 0.452 126 V N 0.602 120.446 119.914 -0.117 0.000 2.358 126 V HA -0.186 3.938 4.120 0.006 0.000 0.246 126 V C 2.285 178.322 176.094 -0.094 0.000 1.047 126 V CA 1.495 63.735 62.300 -0.101 0.000 1.035 126 V CB -0.400 31.355 31.823 -0.114 0.000 0.658 126 V HN 0.309 nan 8.190 nan 0.000 0.452 127 L N 0.321 121.474 121.223 -0.117 0.000 2.478 127 L HA 0.209 4.552 4.340 0.006 0.000 0.223 127 L C 1.744 178.554 176.870 -0.098 0.000 1.140 127 L CA 0.878 55.649 54.840 -0.116 0.000 0.842 127 L CB -0.719 41.245 42.059 -0.158 0.000 0.953 127 L HN 0.571 nan 8.230 nan 0.000 0.452 128 G N 0.966 109.713 108.800 -0.089 0.000 2.176 128 G HA2 -0.275 3.689 3.960 0.006 0.000 0.252 128 G HA3 -0.275 3.689 3.960 0.006 0.000 0.252 128 G C 0.207 175.064 174.900 -0.072 0.000 1.024 128 G CA -0.179 44.879 45.100 -0.071 0.000 0.755 128 G HN 0.248 nan 8.290 nan 0.000 0.507 129 L N -0.175 120.994 121.223 -0.089 0.000 2.453 129 L HA 0.384 4.728 4.340 0.006 0.000 0.272 129 L C 0.533 177.365 176.870 -0.063 0.000 1.182 129 L CA -0.083 54.705 54.840 -0.086 0.000 0.858 129 L CB 0.484 42.476 42.059 -0.113 0.000 1.120 129 L HN -0.047 nan 8.230 nan 0.000 0.474 130 K N 1.701 122.071 120.400 -0.050 0.000 2.207 130 K HA 0.451 4.775 4.320 0.006 0.000 0.255 130 K C 0.567 177.151 176.600 -0.028 0.000 0.941 130 K CA -0.241 56.026 56.287 -0.034 0.000 0.825 130 K CB 1.759 34.244 32.500 -0.025 0.000 1.119 130 K HN 0.794 nan 8.250 nan 0.000 0.430 131 G N 0.557 109.347 108.800 -0.018 0.000 2.182 131 G HA2 -0.152 3.812 3.960 0.006 0.000 0.248 131 G HA3 -0.152 3.812 3.960 0.006 0.000 0.248 131 G C -0.202 174.694 174.900 -0.007 0.000 1.042 131 G CA 0.271 45.367 45.100 -0.006 0.000 0.775 131 G HN 0.799 nan 8.290 nan 0.000 0.501 132 A N 0.001 122.811 122.820 -0.018 0.000 2.422 132 A HA 0.963 5.287 4.320 0.006 0.000 0.302 132 A C -0.049 177.526 177.584 -0.014 0.000 1.041 132 A CA -0.018 52.006 52.037 -0.022 0.000 0.708 132 A CB 1.329 20.296 19.000 -0.055 0.000 1.257 132 A HN 1.429 nan 8.150 nan 0.000 0.414 133 R N 1.343 121.845 120.500 0.004 0.000 2.651 133 R HA 0.817 5.161 4.340 0.006 0.000 0.278 133 R C -0.802 175.507 176.300 0.016 0.000 1.010 133 R CA -0.440 55.667 56.100 0.012 0.000 0.896 133 R CB 1.871 32.193 30.300 0.036 0.000 1.211 133 R HN 1.042 nan 8.270 nan 0.000 0.456 134 A N 2.753 125.580 122.820 0.012 0.000 2.306 134 A HA 0.662 4.986 4.320 0.006 0.000 0.314 134 A C -1.141 176.478 177.584 0.058 0.000 1.164 134 A CA -0.762 51.288 52.037 0.021 0.000 0.822 134 A CB 1.185 20.189 19.000 0.007 0.000 1.130 134 A HN 0.600 nan 8.150 nan 0.000 0.496 135 L N 2.121 123.388 121.223 0.073 0.000 2.439 135 L HA 0.602 4.946 4.340 0.006 0.000 0.270 135 L C -1.522 175.452 176.870 0.174 0.000 0.972 135 L CA -0.371 54.535 54.840 0.111 0.000 0.836 135 L CB 1.544 43.644 42.059 0.068 0.000 1.255 135 L HN 0.791 nan 8.230 nan 0.000 0.404 136 W N 6.458 127.759 121.300 0.002 0.000 2.345 136 W HA 0.664 5.328 4.660 0.008 0.000 0.308 136 W C 0.132 176.653 176.519 0.003 0.000 1.273 136 W CA 0.195 57.542 57.345 0.003 0.000 1.243 136 W CB 0.799 30.266 29.460 0.013 0.000 1.260 136 W HN 0.826 nan 8.180 nan 0.000 0.509 137 G N 5.035 113.786 108.800 -0.082 0.000 2.368 137 G HA2 0.363 4.327 3.960 0.006 0.000 0.293 137 G HA3 0.363 4.327 3.960 0.006 0.000 0.293 137 G C -1.747 173.093 174.900 -0.101 0.000 1.467 137 G CA -1.251 43.722 45.100 -0.211 0.000 0.804 137 G HN 0.234 nan 8.290 nan 0.000 0.535 138 R N 0.184 120.629 120.500 -0.093 0.000 2.346 138 R HA 0.639 4.983 4.340 0.006 0.000 0.311 138 R C 1.381 177.707 176.300 0.044 0.000 0.983 138 R CA 0.044 56.133 56.100 -0.020 0.000 0.880 138 R CB 1.395 31.675 30.300 -0.032 0.000 1.100 138 R HN 0.753 nan 8.270 nan 0.000 0.453 139 A N 3.441 126.320 122.820 0.098 0.000 1.903 139 A HA -0.247 4.077 4.320 0.006 0.000 0.219 139 A C 1.574 179.240 177.584 0.136 0.000 1.191 139 A CA 1.873 54.051 52.037 0.235 0.000 0.638 139 A CB -0.201 18.941 19.000 0.237 0.000 0.823 139 A HN 0.770 nan 8.150 nan 0.000 0.451 140 E N -0.709 119.527 120.200 0.060 0.000 2.204 140 E HA -0.058 4.296 4.350 0.006 0.000 0.195 140 E C 1.844 178.439 176.600 -0.008 0.000 0.990 140 E CA 1.143 57.551 56.400 0.013 0.000 0.821 140 E CB -0.188 29.524 29.700 0.019 0.000 0.750 140 E HN 0.432 nan 8.360 nan 0.000 0.477 141 V N 0.187 120.102 119.914 0.003 0.000 2.426 141 V HA -0.097 4.027 4.120 0.006 0.000 0.242 141 V C 2.062 178.167 176.094 0.019 0.000 1.036 141 V CA 0.905 63.201 62.300 -0.007 0.000 1.044 141 V CB -0.303 31.502 31.823 -0.030 0.000 0.688 141 V HN 0.209 nan 8.190 nan 0.000 0.462 142 L N 0.637 121.895 121.223 0.057 0.000 2.083 142 L HA -0.099 4.245 4.340 0.006 0.000 0.209 142 L C 2.430 179.382 176.870 0.138 0.000 1.083 142 L CA 1.536 56.454 54.840 0.129 0.000 0.752 142 L CB -0.604 41.524 42.059 0.114 0.000 0.899 142 L HN 0.358 nan 8.230 nan 0.000 0.433 143 A N -0.596 122.154 122.820 -0.117 0.000 2.235 143 A HA -0.021 4.303 4.320 0.006 0.000 0.208 143 A C 2.026 179.505 177.584 -0.174 0.000 1.172 143 A CA 0.490 52.253 52.037 -0.456 0.000 0.786 143 A CB -0.351 18.048 19.000 -1.002 0.000 0.804 143 A HN 0.320 nan 8.150 nan 0.000 0.479 144 R N 0.088 120.554 120.500 -0.058 0.000 2.362 144 R HA 0.119 4.462 4.340 0.006 0.000 0.227 144 R C -0.524 175.786 176.300 0.017 0.000 0.905 144 R CA 0.049 56.135 56.100 -0.025 0.000 1.067 144 R CB 0.405 30.691 30.300 -0.024 0.000 1.078 144 R HN 0.585 nan 8.270 nan 0.000 0.516 145 E N 0.322 120.565 120.200 0.070 0.000 2.249 145 E HA 0.248 4.602 4.350 0.006 0.000 0.280 145 E C 0.433 177.079 176.600 0.076 0.000 1.016 145 E CA -0.272 56.184 56.400 0.093 0.000 0.830 145 E CB 1.522 31.330 29.700 0.179 0.000 1.081 145 E HN 0.037 nan 8.360 nan 0.000 0.395 146 A N 3.204 126.043 122.820 0.031 0.000 1.978 146 A HA -0.142 4.182 4.320 0.006 0.000 0.220 146 A C 2.033 179.605 177.584 -0.020 0.000 1.170 146 A CA 1.785 53.826 52.037 0.007 0.000 0.636 146 A CB -0.769 18.227 19.000 -0.008 0.000 0.810 146 A HN 0.781 nan 8.150 nan 0.000 0.448 147 G N -2.432 106.332 108.800 -0.059 0.000 2.471 147 G HA2 -0.118 3.846 3.960 0.006 0.000 0.219 147 G HA3 -0.118 3.846 3.960 0.006 0.000 0.219 147 G C 1.354 176.045 174.900 -0.349 0.000 1.125 147 G CA 1.114 46.081 45.100 -0.221 0.000 0.775 147 G HN 0.703 nan 8.290 nan 0.000 0.548 148 H N -1.353 117.813 119.070 0.160 0.000 2.926 148 H HA 0.200 4.759 4.556 0.006 0.000 0.249 148 H C 0.976 176.533 175.328 0.382 0.000 0.963 148 H CA -0.447 55.824 56.048 0.371 0.000 1.158 148 H CB 0.654 30.747 29.762 0.553 0.000 1.445 148 H HN 0.201 nan 8.280 nan 0.000 0.452 149 R N 2.519 123.175 120.500 0.260 0.000 2.484 149 R HA -0.043 4.301 4.340 0.006 0.000 0.293 149 R C -0.179 176.199 176.300 0.131 0.000 1.023 149 R CA 0.376 56.546 56.100 0.115 0.000 1.037 149 R CB 0.006 30.318 30.300 0.020 0.000 0.951 149 R HN 0.320 nan 8.270 nan 0.000 0.418 150 E N 1.716 122.014 120.200 0.162 0.000 2.328 150 E HA -0.286 4.068 4.350 0.006 0.000 0.233 150 E C -0.222 176.449 176.600 0.118 0.000 1.219 150 E CA 0.608 57.094 56.400 0.142 0.000 0.717 150 E CB -1.046 28.698 29.700 0.073 0.000 1.210 150 E HN 0.736 nan 8.360 nan 0.000 0.381 151 A N -0.427 122.486 122.820 0.155 0.000 2.469 151 A HA 0.300 4.624 4.320 0.006 0.000 0.245 151 A C -0.221 177.209 177.584 -0.257 0.000 1.221 151 A CA -0.005 51.985 52.037 -0.079 0.000 0.946 151 A CB 0.476 19.362 19.000 -0.190 0.000 1.049 151 A HN 0.250 nan 8.150 nan 0.000 0.529 152 Y N -1.855 118.526 120.300 0.135 0.000 2.429 152 Y HA 0.542 5.095 4.550 0.005 0.000 0.342 152 Y C 1.239 177.190 175.900 0.086 0.000 1.004 152 Y CA -0.218 57.950 58.100 0.114 0.000 1.075 152 Y CB 1.961 40.503 38.460 0.135 0.000 1.214 152 Y HN 0.047 nan 8.280 nan 0.000 0.455 153 A N 2.474 125.414 122.820 0.200 0.000 2.021 153 A HA 0.184 4.508 4.320 0.006 0.000 0.216 153 A C 0.709 178.362 177.584 0.116 0.000 1.163 153 A CA 0.800 52.908 52.037 0.119 0.000 0.676 153 A CB 0.127 19.169 19.000 0.070 0.000 0.818 153 A HN 0.535 nan 8.150 nan 0.000 0.453 154 R N -1.560 119.050 120.500 0.184 0.000 2.725 154 R HA 0.750 5.093 4.340 0.006 0.000 0.277 154 R C -1.224 175.179 176.300 0.173 0.000 0.987 154 R CA 0.039 56.235 56.100 0.160 0.000 0.901 154 R CB 1.606 32.033 30.300 0.211 0.000 1.207 154 R HN 0.265 nan 8.270 nan 0.000 0.463 155 A N 1.080 123.981 122.820 0.135 0.000 2.515 155 A HA 0.738 5.062 4.320 0.006 0.000 0.298 155 A C -0.812 176.838 177.584 0.111 0.000 1.059 155 A CA -0.691 51.377 52.037 0.052 0.000 0.698 155 A CB 1.746 20.743 19.000 -0.006 0.000 1.289 155 A HN 0.510 nan 8.150 nan 0.000 0.404 156 V N -1.944 118.008 119.914 0.063 0.000 3.007 156 V HA 1.035 5.159 4.120 0.006 0.000 0.311 156 V C -0.303 175.810 176.094 0.031 0.000 1.120 156 V CA -0.351 62.001 62.300 0.088 0.000 0.980 156 V CB 1.319 33.204 31.823 0.104 0.000 1.033 156 V HN 2.445 nan 8.190 nan 0.000 0.429 157 A N 3.005 125.855 122.820 0.051 0.000 2.540 157 A HA 0.901 5.225 4.320 0.006 0.000 0.297 157 A C -0.832 176.787 177.584 0.057 0.000 1.056 157 A CA -0.765 51.296 52.037 0.040 0.000 0.700 157 A CB 1.992 21.012 19.000 0.033 0.000 1.280 157 A HN 1.154 nan 8.150 nan 0.000 0.398 158 R N 1.713 122.249 120.500 0.060 0.000 2.561 158 R HA 0.599 4.943 4.340 0.006 0.000 0.297 158 R C 0.203 176.537 176.300 0.055 0.000 0.969 158 R CA 0.277 56.417 56.100 0.067 0.000 0.879 158 R CB 1.537 31.890 30.300 0.089 0.000 1.178 158 R HN 2.386 nan 8.270 nan 0.000 0.445 159 A N 2.744 125.592 122.820 0.048 0.000 2.687 159 A HA -0.150 4.174 4.320 0.006 0.000 0.299 159 A C 0.035 177.638 177.584 0.032 0.000 1.497 159 A CA 1.026 53.085 52.037 0.037 0.000 0.751 159 A CB -1.793 17.227 19.000 0.032 0.000 1.048 159 A HN 0.472 nan 8.150 nan 0.000 0.464 160 V N -1.686 118.248 119.914 0.034 0.000 2.721 160 V HA 0.672 4.796 4.120 0.006 0.000 0.236 160 V C 1.187 177.298 176.094 0.029 0.000 1.116 160 V CA 1.653 63.972 62.300 0.032 0.000 1.148 160 V CB 0.456 32.300 31.823 0.035 0.000 0.886 160 V HN 2.041 nan 8.190 nan 0.000 0.490 161 A N -0.672 122.166 122.820 0.029 0.000 2.601 161 A HA 0.748 5.071 4.320 0.006 0.000 0.291 161 A C -3.151 174.446 177.584 0.021 0.000 1.075 161 A CA -1.090 50.962 52.037 0.025 0.000 0.671 161 A CB 0.670 19.687 19.000 0.028 0.000 1.277 161 A HN 0.126 nan 8.150 nan 0.000 0.417 162 P HA 0.256 nan 4.420 nan 0.000 0.268 162 P C 0.957 178.263 177.300 0.010 0.000 1.208 162 P CA -0.233 62.872 63.100 0.009 0.000 0.777 162 P CB 0.396 32.098 31.700 0.004 0.000 0.875 163 L N 0.960 122.186 121.223 0.006 0.000 2.043 163 L HA -0.266 4.078 4.340 0.006 0.000 0.212 163 L C 2.368 179.238 176.870 0.000 0.000 1.075 163 L CA 1.769 56.612 54.840 0.006 0.000 0.752 163 L CB -0.780 41.279 42.059 -0.001 0.000 0.891 163 L HN 0.479 nan 8.230 nan 0.000 0.432 164 c N -1.236 117.361 118.600 -0.005 0.000 2.429 164 c HA -0.125 4.449 4.570 0.006 0.000 0.277 164 c C 2.785 176.870 174.090 -0.008 0.000 1.262 164 c CA 0.542 56.864 56.329 -0.012 0.000 1.733 164 c CB -0.545 41.959 42.510 -0.010 0.000 2.010 164 c HN 0.361 nan 8.230 nan 0.000 0.483 165 V N 0.386 120.303 119.914 0.005 0.000 2.323 165 V HA -0.133 3.990 4.120 0.006 0.000 0.244 165 V C 2.311 178.417 176.094 0.020 0.000 1.041 165 V CA 1.660 63.969 62.300 0.016 0.000 1.025 165 V CB -0.742 31.094 31.823 0.022 0.000 0.656 165 V HN 0.464 nan 8.190 nan 0.000 0.451 166 L N 0.212 121.449 121.223 0.023 0.000 2.131 166 L HA -0.116 4.228 4.340 0.006 0.000 0.210 166 L C 2.448 179.340 176.870 0.036 0.000 1.092 166 L CA 1.942 56.803 54.840 0.036 0.000 0.759 166 L CB -0.645 41.435 42.059 0.035 0.000 0.903 166 L HN 0.267 nan 8.230 nan 0.000 0.435 167 S N -0.693 115.016 115.700 0.015 0.000 2.382 167 S HA -0.230 4.244 4.470 0.006 0.000 0.228 167 S C 1.870 176.464 174.600 -0.011 0.000 1.027 167 S CA 1.410 59.612 58.200 0.003 0.000 0.991 167 S CB -0.278 62.910 63.200 -0.020 0.000 0.823 167 S HN 0.618 nan 8.310 nan 0.000 0.469 168 E N 0.916 121.099 120.200 -0.028 0.000 2.150 168 E HA -0.083 4.271 4.350 0.006 0.000 0.193 168 E C 1.803 178.411 176.600 0.015 0.000 0.985 168 E CA 0.699 57.075 56.400 -0.039 0.000 0.814 168 E CB -0.087 29.592 29.700 -0.036 0.000 0.752 168 E HN 0.454 nan 8.360 nan 0.000 0.466 169 L N 0.188 121.441 121.223 0.050 0.000 2.109 169 L HA -0.103 4.241 4.340 0.006 0.000 0.207 169 L C 2.383 179.369 176.870 0.193 0.000 1.086 169 L CA 0.636 55.539 54.840 0.105 0.000 0.760 169 L CB -0.228 41.900 42.059 0.114 0.000 0.910 169 L HN 0.222 nan 8.230 nan 0.000 0.437 170 L N -0.892 120.428 121.223 0.162 0.000 2.145 170 L HA -0.064 4.280 4.340 0.006 0.000 0.201 170 L C 2.430 179.429 176.870 0.215 0.000 1.075 170 L CA 0.531 55.511 54.840 0.233 0.000 0.773 170 L CB -0.239 41.898 42.059 0.131 0.000 0.936 170 L HN 0.151 nan 8.230 nan 0.000 0.451 171 L N 0.186 121.468 121.223 0.100 0.000 2.079 171 L HA -0.166 4.178 4.340 0.006 0.000 0.210 171 L C -0.463 176.442 176.870 0.058 0.000 1.081 171 L CA 1.408 56.290 54.840 0.070 0.000 0.752 171 L CB -1.419 40.652 42.059 0.019 0.000 0.896 171 L HN 0.214 nan 8.230 nan 0.000 0.433 172 P HA -0.135 nan 4.420 nan 0.000 0.228 172 P C 1.127 178.364 177.300 -0.104 0.000 1.151 172 P CA 1.224 64.269 63.100 -0.091 0.000 0.770 172 P CB -0.020 31.561 31.700 -0.198 0.000 0.786 173 F N -1.228 118.784 119.950 0.103 0.000 2.615 173 F HA 0.075 4.607 4.527 0.009 0.000 0.297 173 F C 1.260 177.203 175.800 0.239 0.000 1.124 173 F CA 0.321 58.431 58.000 0.183 0.000 1.451 173 F CB -0.485 38.554 39.000 0.065 0.000 1.103 173 F HN -0.207 nan 8.300 nan 0.000 0.569 174 L N 1.811 123.212 121.223 0.298 0.000 2.290 174 L HA 0.186 4.530 4.340 0.006 0.000 0.284 174 L C 0.613 177.576 176.870 0.155 0.000 1.078 174 L CA -0.689 54.287 54.840 0.228 0.000 0.815 174 L CB 0.505 42.656 42.059 0.153 0.000 1.162 174 L HN 0.186 nan 8.230 nan 0.000 0.435 175 E N 2.690 122.973 120.200 0.139 0.000 2.415 175 E HA 0.131 4.485 4.350 0.006 0.000 0.262 175 E C -0.522 176.114 176.600 0.060 0.000 1.038 175 E CA -0.814 55.634 56.400 0.080 0.000 0.921 175 E CB 0.874 30.608 29.700 0.057 0.000 0.950 175 E HN 0.232 nan 8.360 nan 0.000 0.438 176 V N 2.950 122.889 119.914 0.041 0.000 2.617 176 V HA 0.184 4.307 4.120 0.006 0.000 0.304 176 V C 1.529 177.637 176.094 0.022 0.000 1.040 176 V CA 1.692 64.010 62.300 0.029 0.000 1.149 176 V CB 0.077 31.912 31.823 0.021 0.000 0.914 176 V HN 1.054 nan 8.190 nan 0.000 0.487 177 G N 3.450 112.261 108.800 0.017 0.000 2.234 177 G HA2 -0.149 3.815 3.960 0.006 0.000 0.235 177 G HA3 -0.149 3.815 3.960 0.006 0.000 0.235 177 G C 0.584 175.487 174.900 0.005 0.000 0.997 177 G CA 0.076 45.181 45.100 0.007 0.000 0.623 177 G HN 1.333 nan 8.290 nan 0.000 0.514 178 G N -0.169 108.644 108.800 0.022 0.000 2.588 178 G HA2 0.772 4.736 3.960 0.006 0.000 0.278 178 G HA3 0.772 4.736 3.960 0.006 0.000 0.278 178 G C 0.034 174.941 174.900 0.012 0.000 1.307 178 G CA 0.564 45.679 45.100 0.025 0.000 1.016 178 G HN 1.730 nan 8.290 nan 0.000 0.503 179 A N -1.645 121.177 122.820 0.004 0.000 2.549 179 A HA 0.833 5.157 4.320 0.006 0.000 0.297 179 A C -0.364 177.233 177.584 0.022 0.000 1.061 179 A CA 0.057 52.090 52.037 -0.007 0.000 0.690 179 A CB 1.438 20.400 19.000 -0.063 0.000 1.287 179 A HN 1.981 nan 8.150 nan 0.000 0.402 180 A N 0.581 123.428 122.820 0.044 0.000 2.355 180 A HA 0.770 5.094 4.320 0.006 0.000 0.324 180 A C -0.923 176.713 177.584 0.086 0.000 1.117 180 A CA -0.541 51.543 52.037 0.078 0.000 0.785 180 A CB 1.371 20.419 19.000 0.081 0.000 1.254 180 A HN 1.448 nan 8.150 nan 0.000 0.453 181 V N 1.454 121.448 119.914 0.134 0.000 2.378 181 V HA 0.593 4.717 4.120 0.006 0.000 0.288 181 V C 0.417 176.583 176.094 0.119 0.000 1.016 181 V CA -0.381 62.005 62.300 0.143 0.000 0.840 181 V CB 1.160 33.121 31.823 0.231 0.000 0.994 181 V HN 1.147 nan 8.190 nan 0.000 0.431 182 A N 6.929 129.805 122.820 0.092 0.000 2.316 182 A HA 0.684 5.008 4.320 0.006 0.000 0.311 182 A C 0.102 177.738 177.584 0.087 0.000 1.339 182 A CA -0.423 51.661 52.037 0.079 0.000 0.960 182 A CB 0.025 19.061 19.000 0.060 0.000 1.152 182 A HN 0.845 nan 8.150 nan 0.000 0.547 183 M N 3.464 123.117 119.600 0.088 0.000 2.184 183 M HA 0.229 4.713 4.480 0.006 0.000 0.351 183 M C 0.068 176.417 176.300 0.082 0.000 1.395 183 M CA 0.494 55.848 55.300 0.090 0.000 1.117 183 M CB 0.473 33.125 32.600 0.087 0.000 1.708 183 M HN 0.469 nan 8.290 nan 0.000 0.468 184 K N 1.639 122.098 120.400 0.098 0.000 2.400 184 K HA 0.692 5.016 4.320 0.006 0.000 0.246 184 K C 0.088 176.757 176.600 0.116 0.000 0.995 184 K CA -0.564 55.782 56.287 0.099 0.000 0.840 184 K CB 2.098 34.657 32.500 0.098 0.000 1.293 184 K HN 0.788 nan 8.250 nan 0.000 0.445 185 G N 0.524 109.387 108.800 0.105 0.000 2.574 185 G HA2 0.232 4.196 3.960 0.006 0.000 0.248 185 G HA3 0.232 4.196 3.960 0.006 0.000 0.248 185 G C -1.831 173.177 174.900 0.180 0.000 1.422 185 G CA -0.750 44.408 45.100 0.097 0.000 1.051 185 G HN 0.229 nan 8.290 nan 0.000 0.560 186 P HA 0.009 nan 4.420 nan 0.000 0.220 186 P C 0.334 177.747 177.300 0.188 0.000 1.148 186 P CA 0.880 64.071 63.100 0.152 0.000 0.803 186 P CB 0.199 31.939 31.700 0.067 0.000 0.782 187 R N -0.441 120.113 120.500 0.090 0.000 2.360 187 R HA 0.307 4.651 4.340 0.006 0.000 0.318 187 R C 0.449 176.715 176.300 -0.057 0.000 0.950 187 R CA -0.313 55.793 56.100 0.009 0.000 0.837 187 R CB 1.443 31.747 30.300 0.007 0.000 1.165 187 R HN -0.106 nan 8.270 nan 0.000 0.458 188 V N -1.655 118.153 119.914 -0.177 0.000 3.502 188 V HA 0.167 4.291 4.120 0.006 0.000 0.288 188 V C 1.242 177.255 176.094 -0.135 0.000 1.461 188 V CA -0.082 62.106 62.300 -0.187 0.000 1.029 188 V CB 0.496 32.116 31.823 -0.338 0.000 0.843 188 V HN 0.419 nan 8.190 nan 0.000 0.438 189 E N 1.776 121.906 120.200 -0.116 0.000 2.049 189 E HA -0.204 4.150 4.350 0.006 0.000 0.198 189 E C 2.156 178.726 176.600 -0.051 0.000 1.007 189 E CA 2.063 58.418 56.400 -0.076 0.000 0.809 189 E CB -0.214 29.455 29.700 -0.053 0.000 0.749 189 E HN 0.682 nan 8.360 nan 0.000 0.450 190 E N 0.729 120.905 120.200 -0.040 0.000 2.077 190 E HA -0.156 4.198 4.350 0.006 0.000 0.193 190 E C 2.057 178.641 176.600 -0.027 0.000 0.989 190 E CA 0.757 57.141 56.400 -0.028 0.000 0.800 190 E CB -0.195 29.492 29.700 -0.021 0.000 0.746 190 E HN 0.467 nan 8.360 nan 0.000 0.452 191 E N 0.398 120.579 120.200 -0.032 0.000 2.107 191 E HA -0.061 4.293 4.350 0.006 0.000 0.191 191 E C 2.273 178.856 176.600 -0.028 0.000 0.982 191 E CA 0.418 56.803 56.400 -0.026 0.000 0.809 191 E CB 0.004 29.691 29.700 -0.023 0.000 0.756 191 E HN 0.173 nan 8.360 nan 0.000 0.459 192 L N 0.371 121.571 121.223 -0.039 0.000 2.179 192 L HA -0.064 4.280 4.340 0.006 0.000 0.208 192 L C 2.538 179.392 176.870 -0.028 0.000 1.096 192 L CA 0.553 55.371 54.840 -0.036 0.000 0.779 192 L CB -0.335 41.694 42.059 -0.051 0.000 0.922 192 L HN 0.118 nan 8.230 nan 0.000 0.443 193 A N 1.057 123.861 122.820 -0.027 0.000 1.903 193 A HA -0.166 4.158 4.320 0.006 0.000 0.219 193 A C -0.129 177.446 177.584 -0.016 0.000 1.191 193 A CA 2.127 54.152 52.037 -0.021 0.000 0.638 193 A CB -1.795 17.194 19.000 -0.019 0.000 0.823 193 A HN 0.380 nan 8.150 nan 0.000 0.451 194 P HA 0.165 nan 4.420 nan 0.000 0.268 194 P C 1.033 178.324 177.300 -0.015 0.000 1.329 194 P CA 0.003 63.095 63.100 -0.013 0.000 0.899 194 P CB 0.289 31.982 31.700 -0.011 0.000 1.378 195 L N 1.482 122.695 121.223 -0.017 0.000 2.072 195 L HA 0.119 4.463 4.340 0.006 0.000 0.205 195 L C -0.804 176.053 176.870 -0.022 0.000 1.079 195 L CA 2.070 56.898 54.840 -0.020 0.000 0.752 195 L CB -1.903 40.145 42.059 -0.019 0.000 0.906 195 L HN -0.054 nan 8.230 nan 0.000 0.436 196 P HA -0.116 nan 4.420 nan 0.000 0.216 196 P C -1.391 175.897 177.300 -0.019 0.000 1.150 196 P CA 1.853 64.943 63.100 -0.016 0.000 0.843 196 P CB -1.082 30.611 31.700 -0.011 0.000 0.787 197 P HA -0.077 nan 4.420 nan 0.000 0.219 197 P C 1.367 178.647 177.300 -0.033 0.000 1.150 197 P CA 1.596 64.685 63.100 -0.019 0.000 0.814 197 P CB -0.570 31.123 31.700 -0.012 0.000 0.787 198 A N -0.490 122.305 122.820 -0.043 0.000 1.929 198 A HA -0.105 4.219 4.320 0.006 0.000 0.216 198 A C 2.167 179.693 177.584 -0.096 0.000 1.176 198 A CA 1.108 53.100 52.037 -0.075 0.000 0.628 198 A CB -1.534 17.424 19.000 -0.070 0.000 0.816 198 A HN 0.094 nan 8.150 nan 0.000 0.444 199 L N -0.653 120.532 121.223 -0.064 0.000 2.046 199 L HA -0.211 4.133 4.340 0.006 0.000 0.208 199 L C 2.690 179.527 176.870 -0.056 0.000 1.077 199 L CA 1.831 56.636 54.840 -0.058 0.000 0.747 199 L CB -0.605 41.435 42.059 -0.032 0.000 0.896 199 L HN 0.544 nan 8.230 nan 0.000 0.432 200 E N 0.822 120.998 120.200 -0.040 0.000 2.118 200 E HA -0.245 4.109 4.350 0.006 0.000 0.195 200 E C 2.283 178.865 176.600 -0.029 0.000 0.992 200 E CA 1.216 57.600 56.400 -0.026 0.000 0.804 200 E CB 0.081 29.772 29.700 -0.014 0.000 0.741 200 E HN 0.428 nan 8.360 nan 0.000 0.458 201 R N -0.218 120.249 120.500 -0.054 0.000 2.152 201 R HA -0.079 4.265 4.340 0.006 0.000 0.232 201 R C 2.182 178.432 176.300 -0.084 0.000 1.117 201 R CA 0.884 56.953 56.100 -0.053 0.000 0.981 201 R CB -0.097 30.145 30.300 -0.097 0.000 0.870 201 R HN 0.230 nan 8.270 nan 0.000 0.451 202 L N -1.039 120.100 121.223 -0.140 0.000 2.607 202 L HA 0.264 4.608 4.340 0.006 0.000 0.228 202 L C 1.061 177.917 176.870 -0.025 0.000 1.123 202 L CA 0.257 55.022 54.840 -0.125 0.000 0.890 202 L CB 0.559 42.511 42.059 -0.179 0.000 1.103 202 L HN 0.384 nan 8.230 nan 0.000 0.468 203 G N -0.004 108.790 108.800 -0.011 0.000 2.132 203 G HA2 -0.195 3.769 3.960 0.006 0.000 0.234 203 G HA3 -0.195 3.769 3.960 0.006 0.000 0.234 203 G C 0.375 175.276 174.900 0.002 0.000 0.989 203 G CA -0.143 44.960 45.100 0.006 0.000 0.676 203 G HN 0.520 nan 8.290 nan 0.000 0.522 204 G N -0.671 108.123 108.800 -0.010 0.000 2.597 204 G HA2 0.905 4.869 3.960 0.006 0.000 0.317 204 G HA3 0.905 4.869 3.960 0.006 0.000 0.317 204 G C -0.222 174.674 174.900 -0.007 0.000 1.230 204 G CA -0.352 44.745 45.100 -0.005 0.000 0.996 204 G HN 1.046 nan 8.290 nan 0.000 0.490 205 R N -0.817 119.681 120.500 -0.003 0.000 2.740 205 R HA 0.582 4.926 4.340 0.006 0.000 0.273 205 R C -1.586 174.713 176.300 -0.001 0.000 0.998 205 R CA -1.003 55.095 56.100 -0.004 0.000 0.900 205 R CB 1.570 31.869 30.300 -0.002 0.000 1.223 205 R HN 0.458 nan 8.270 nan 0.000 0.466 206 L N 2.217 123.439 121.223 -0.002 0.000 2.418 206 L HA 0.377 4.721 4.340 0.006 0.000 0.274 206 L C 0.335 177.207 176.870 0.003 0.000 1.135 206 L CA 0.745 55.586 54.840 0.001 0.000 0.870 206 L CB 1.028 43.086 42.059 -0.001 0.000 1.154 206 L HN 0.888 nan 8.230 nan 0.000 0.462 207 G N 4.127 112.931 108.800 0.007 0.000 2.630 207 G HA2 0.274 4.238 3.960 0.006 0.000 0.223 207 G HA3 0.274 4.238 3.960 0.006 0.000 0.223 207 G C -0.590 174.317 174.900 0.012 0.000 1.434 207 G CA -0.252 44.852 45.100 0.006 0.000 1.057 207 G HN 0.809 nan 8.290 nan 0.000 0.570 208 E N -1.447 118.762 120.200 0.014 0.000 2.408 208 E HA 0.323 4.677 4.350 0.006 0.000 0.259 208 E C -1.037 175.586 176.600 0.038 0.000 1.110 208 E CA -0.527 55.887 56.400 0.024 0.000 0.929 208 E CB 1.273 30.987 29.700 0.023 0.000 0.971 208 E HN 0.047 nan 8.360 nan 0.000 0.438 209 V N 3.384 123.328 119.914 0.049 0.000 2.326 209 V HA 0.149 4.272 4.120 0.006 0.000 0.281 209 V C -0.564 175.591 176.094 0.103 0.000 1.015 209 V CA -0.826 61.521 62.300 0.079 0.000 0.823 209 V CB 0.829 32.694 31.823 0.071 0.000 1.009 209 V HN 0.578 nan 8.190 nan 0.000 0.436 210 L N 5.613 126.895 121.223 0.099 0.000 2.278 210 L HA 0.755 5.099 4.340 0.006 0.000 0.287 210 L C 0.566 177.471 176.870 0.058 0.000 1.072 210 L CA 0.170 55.054 54.840 0.074 0.000 0.819 210 L CB 0.836 42.930 42.059 0.058 0.000 1.176 210 L HN 0.691 nan 8.230 nan 0.000 0.435 211 A N 6.271 129.105 122.820 0.024 0.000 2.331 211 A HA 0.709 5.033 4.320 0.006 0.000 0.283 211 A C -0.836 176.676 177.584 -0.120 0.000 1.142 211 A CA -0.402 51.549 52.037 -0.144 0.000 0.812 211 A CB 0.294 19.244 19.000 -0.082 0.000 1.074 211 A HN 0.872 nan 8.150 nan 0.000 0.497 212 L N -0.611 120.506 121.223 -0.177 0.000 2.479 212 L HA 0.661 5.005 4.340 0.006 0.000 0.255 212 L C -0.745 176.059 176.870 -0.111 0.000 1.026 212 L CA -0.676 54.104 54.840 -0.099 0.000 0.842 212 L CB 1.519 43.547 42.059 -0.053 0.000 1.444 212 L HN 0.611 nan 8.230 nan 0.000 0.409 213 Q N 1.364 121.122 119.800 -0.071 0.000 2.312 213 Q HA 0.598 4.942 4.340 0.006 0.000 0.263 213 Q C -1.100 174.869 176.000 -0.051 0.000 0.995 213 Q CA -0.890 54.875 55.803 -0.063 0.000 0.853 213 Q CB 2.546 31.254 28.738 -0.049 0.000 1.300 213 Q HN 0.617 nan 8.270 nan 0.000 0.448 214 L N 4.421 125.612 121.223 -0.054 0.000 2.485 214 L HA 0.001 4.345 4.340 0.006 0.000 0.275 214 L C -1.126 175.714 176.870 -0.050 0.000 1.207 214 L CA -0.907 53.901 54.840 -0.052 0.000 0.855 214 L CB 0.221 42.242 42.059 -0.063 0.000 1.114 214 L HN 0.480 nan 8.230 nan 0.000 0.485 215 P HA -0.123 nan 4.420 nan 0.000 0.218 215 P C 1.356 178.625 177.300 -0.052 0.000 1.149 215 P CA 1.387 64.460 63.100 -0.045 0.000 0.817 215 P CB 0.410 32.084 31.700 -0.044 0.000 0.785 216 L N -0.751 120.433 121.223 -0.065 0.000 2.388 216 L HA 0.089 4.433 4.340 0.006 0.000 0.209 216 L C 2.611 179.440 176.870 -0.068 0.000 1.061 216 L CA 1.182 55.979 54.840 -0.072 0.000 0.834 216 L CB -0.682 41.322 42.059 -0.091 0.000 1.029 216 L HN 0.016 nan 8.230 nan 0.000 0.473 217 S N -0.681 114.976 115.700 -0.072 0.000 2.470 217 S HA 0.161 4.635 4.470 0.006 0.000 0.222 217 S C 1.682 176.249 174.600 -0.054 0.000 1.024 217 S CA 0.628 58.787 58.200 -0.068 0.000 0.931 217 S CB 0.577 63.728 63.200 -0.081 0.000 0.791 217 S HN 0.466 nan 8.310 nan 0.000 0.513 218 G N 0.995 109.764 108.800 -0.051 0.000 2.179 218 G HA2 -0.269 3.695 3.960 0.006 0.000 0.260 218 G HA3 -0.269 3.695 3.960 0.006 0.000 0.260 218 G C -0.187 174.686 174.900 -0.044 0.000 0.977 218 G CA 0.264 45.338 45.100 -0.043 0.000 0.641 218 G HN 0.628 nan 8.290 nan 0.000 0.533 219 E N 0.907 121.077 120.200 -0.049 0.000 2.414 219 E HA 0.448 4.802 4.350 0.006 0.000 0.263 219 E C 0.954 177.522 176.600 -0.052 0.000 1.000 219 E CA 0.186 56.558 56.400 -0.046 0.000 0.914 219 E CB 0.666 30.336 29.700 -0.050 0.000 0.948 219 E HN 0.719 nan 8.360 nan 0.000 0.444 220 A N 4.435 127.226 122.820 -0.048 0.000 2.425 220 A HA 0.272 4.596 4.320 0.006 0.000 0.249 220 A C -0.044 177.483 177.584 -0.095 0.000 1.084 220 A CA -0.098 51.889 52.037 -0.084 0.000 0.781 220 A CB 0.462 19.428 19.000 -0.055 0.000 1.019 220 A HN 0.454 nan 8.150 nan 0.000 0.490 221 R N 0.458 120.844 120.500 -0.190 0.000 2.808 221 R HA 0.540 4.884 4.340 0.006 0.000 0.272 221 R C -1.612 174.483 176.300 -0.343 0.000 0.995 221 R CA -0.666 55.352 56.100 -0.137 0.000 0.917 221 R CB 1.718 31.981 30.300 -0.062 0.000 1.217 221 R HN 0.919 nan 8.270 nan 0.000 0.471 222 H N 0.409 119.492 119.070 0.022 0.000 2.667 222 H HA 0.427 4.987 4.556 0.007 0.000 0.353 222 H C -0.607 174.744 175.328 0.038 0.000 1.072 222 H CA -0.495 55.569 56.048 0.027 0.000 1.214 222 H CB 1.858 31.633 29.762 0.022 0.000 1.600 222 H HN 0.128 nan 8.280 nan 0.000 0.527 223 L N 3.830 125.137 121.223 0.140 0.000 2.259 223 L HA 0.350 4.694 4.340 0.006 0.000 0.288 223 L C -0.510 176.429 176.870 0.116 0.000 1.051 223 L CA -0.895 54.017 54.840 0.121 0.000 0.824 223 L CB 0.863 42.989 42.059 0.111 0.000 1.206 223 L HN 0.355 nan 8.230 nan 0.000 0.429 224 V N 4.962 124.938 119.914 0.103 0.000 2.348 224 V HA 0.202 4.326 4.120 0.006 0.000 0.270 224 V C 0.380 176.513 176.094 0.065 0.000 1.037 224 V CA -0.503 61.842 62.300 0.074 0.000 0.872 224 V CB 1.661 33.517 31.823 0.054 0.000 1.002 224 V HN 0.386 nan 8.190 nan 0.000 0.464 225 V N 7.194 127.139 119.914 0.052 0.000 2.465 225 V HA 0.398 4.521 4.120 0.006 0.000 0.279 225 V C 0.040 176.150 176.094 0.027 0.000 1.045 225 V CA -0.374 61.949 62.300 0.039 0.000 0.938 225 V CB 1.405 33.241 31.823 0.022 0.000 0.986 225 V HN 0.614 nan 8.190 nan 0.000 0.467 226 L N 5.151 126.391 121.223 0.028 0.000 2.305 226 L HA 0.564 4.908 4.340 0.006 0.000 0.284 226 L C 0.037 176.916 176.870 0.017 0.000 1.013 226 L CA -0.452 54.401 54.840 0.021 0.000 0.819 226 L CB 1.577 43.652 42.059 0.028 0.000 1.227 226 L HN 0.622 nan 8.230 nan 0.000 0.417 227 E N 2.381 122.586 120.200 0.009 0.000 2.216 227 E HA 0.280 4.634 4.350 0.006 0.000 0.279 227 E C -0.776 175.832 176.600 0.012 0.000 0.997 227 E CA -0.913 55.491 56.400 0.006 0.000 0.817 227 E CB 2.028 31.727 29.700 -0.002 0.000 1.096 227 E HN 0.172 nan 8.360 nan 0.000 0.393 228 K N 1.584 121.994 120.400 0.018 0.000 2.264 228 K HA 0.119 4.443 4.320 0.006 0.000 0.277 228 K C 0.193 176.804 176.600 0.017 0.000 1.067 228 K CA 0.046 56.347 56.287 0.024 0.000 0.900 228 K CB 0.977 33.502 32.500 0.042 0.000 1.124 228 K HN 0.456 nan 8.250 nan 0.000 0.469 229 T N 1.226 115.788 114.554 0.013 0.000 2.978 229 T HA 0.491 4.845 4.350 0.006 0.000 0.248 229 T C -0.265 174.442 174.700 0.012 0.000 1.018 229 T CA 0.513 62.619 62.100 0.010 0.000 1.026 229 T CB 0.185 69.056 68.868 0.006 0.000 1.032 229 T HN 0.568 nan 8.240 nan 0.000 0.485 230 A N 1.406 124.235 122.820 0.015 0.000 2.594 230 A HA 0.798 5.122 4.320 0.006 0.000 0.291 230 A C -3.045 174.553 177.584 0.022 0.000 1.105 230 A CA -1.673 50.374 52.037 0.017 0.000 0.694 230 A CB 1.012 20.021 19.000 0.015 0.000 1.291 230 A HN 0.128 nan 8.150 nan 0.000 0.410 231 P HA 0.265 nan 4.420 nan 0.000 0.271 231 P C -0.247 177.074 177.300 0.036 0.000 1.218 231 P CA 0.299 63.416 63.100 0.028 0.000 0.780 231 P CB 0.425 32.138 31.700 0.022 0.000 0.901 232 T N 4.996 119.575 114.554 0.042 0.000 2.834 232 T HA 0.203 4.557 4.350 0.006 0.000 0.298 232 T C -2.031 172.719 174.700 0.084 0.000 0.966 232 T CA -0.735 61.405 62.100 0.067 0.000 1.141 232 T CB -0.489 68.416 68.868 0.061 0.000 0.905 232 T HN 0.305 nan 8.240 nan 0.000 0.535 233 P HA 0.104 nan 4.420 nan 0.000 0.267 233 P C -1.703 175.617 177.300 0.033 0.000 1.200 233 P CA -1.307 61.847 63.100 0.090 0.000 0.772 233 P CB 0.067 31.854 31.700 0.143 0.000 0.855 234 P HA -0.147 nan 4.420 nan 0.000 0.225 234 P C 0.983 178.191 177.300 -0.154 0.000 1.148 234 P CA 1.255 64.314 63.100 -0.069 0.000 0.779 234 P CB -0.361 31.301 31.700 -0.064 0.000 0.780 235 A N -1.947 120.690 122.820 -0.306 0.000 2.070 235 A HA -0.105 4.219 4.320 0.006 0.000 0.220 235 A C 0.439 177.637 177.584 -0.644 0.000 1.159 235 A CA 0.995 52.698 52.037 -0.557 0.000 0.656 235 A CB -1.009 17.492 19.000 -0.831 0.000 0.800 235 A HN 0.150 nan 8.150 nan 0.000 0.453 236 Y N -0.552 119.728 120.300 -0.033 0.000 2.429 236 Y HA 0.499 5.048 4.550 -0.002 0.000 0.342 236 Y C -2.371 173.490 175.900 -0.066 0.000 1.004 236 Y CA -3.454 54.621 58.100 -0.041 0.000 1.075 236 Y CB 1.149 39.589 38.460 -0.032 0.000 1.214 236 Y HN -0.004 nan 8.280 nan 0.000 0.455 237 P HA 0.322 nan 4.420 nan 0.000 0.276 237 P C -0.465 176.877 177.300 0.070 0.000 1.244 237 P CA -0.561 62.613 63.100 0.124 0.000 0.801 237 P CB 1.382 33.099 31.700 0.029 0.000 1.006 238 R N 0.432 120.994 120.500 0.103 0.000 2.668 238 R HA 0.284 4.628 4.340 0.006 0.000 0.268 238 R C 1.037 177.349 176.300 0.020 0.000 1.232 238 R CA -0.505 55.615 56.100 0.033 0.000 1.166 238 R CB 0.214 30.546 30.300 0.053 0.000 1.179 238 R HN 0.446 nan 8.270 nan 0.000 0.606 239 R N 0.846 121.348 120.500 0.003 0.000 2.738 239 R HA 0.090 4.434 4.340 0.006 0.000 0.268 239 R C -2.143 174.167 176.300 0.017 0.000 1.062 239 R CA -1.387 54.714 56.100 0.001 0.000 1.158 239 R CB -0.185 30.110 30.300 -0.009 0.000 1.046 239 R HN 0.333 nan 8.270 nan 0.000 0.493 240 P HA -0.072 nan 4.420 nan 0.000 0.262 240 P C 0.489 177.808 177.300 0.031 0.000 1.182 240 P CA 1.214 64.326 63.100 0.019 0.000 0.761 240 P CB 0.536 32.240 31.700 0.006 0.000 0.795 241 G N 1.530 110.355 108.800 0.042 0.000 2.253 241 G HA2 -0.308 3.656 3.960 0.006 0.000 0.251 241 G HA3 -0.308 3.656 3.960 0.006 0.000 0.251 241 G C 1.010 175.958 174.900 0.079 0.000 0.998 241 G CA 0.268 45.400 45.100 0.052 0.000 0.621 241 G HN 0.404 nan 8.290 nan 0.000 0.524 242 V N 1.805 121.770 119.914 0.084 0.000 2.379 242 V HA -0.041 4.082 4.120 0.006 0.000 0.245 242 V C 0.658 176.841 176.094 0.148 0.000 1.044 242 V CA 2.570 64.947 62.300 0.129 0.000 1.036 242 V CB -0.912 30.950 31.823 0.065 0.000 0.664 242 V HN 0.350 nan 8.190 nan 0.000 0.453 243 P HA -0.207 nan 4.420 nan 0.000 0.216 243 P C 1.657 179.004 177.300 0.078 0.000 1.150 243 P CA 1.675 64.832 63.100 0.095 0.000 0.837 243 P CB 0.077 31.821 31.700 0.074 0.000 0.786 244 E N -0.141 120.097 120.200 0.063 0.000 2.107 244 E HA -0.162 4.192 4.350 0.006 0.000 0.191 244 E C 1.992 178.599 176.600 0.011 0.000 0.982 244 E CA 0.795 57.216 56.400 0.035 0.000 0.809 244 E CB -0.115 29.603 29.700 0.030 0.000 0.756 244 E HN 0.109 nan 8.360 nan 0.000 0.459 245 R N -0.619 119.900 120.500 0.032 0.000 2.115 245 R HA 0.001 4.345 4.340 0.006 0.000 0.226 245 R C 0.500 176.598 176.300 -0.336 0.000 1.100 245 R CA 0.914 56.962 56.100 -0.088 0.000 0.980 245 R CB 0.005 30.322 30.300 0.027 0.000 0.875 245 R HN 0.336 nan 8.270 nan 0.000 0.445 246 H N 0.174 119.256 119.070 0.021 0.000 2.429 246 H HA 0.289 4.849 4.556 0.007 0.000 0.231 246 H C -2.428 172.916 175.328 0.026 0.000 1.416 246 H CA -2.097 53.965 56.048 0.023 0.000 1.443 246 H CB 1.075 30.852 29.762 0.026 0.000 1.591 246 H HN 0.025 nan 8.280 nan 0.000 0.507 247 P HA 0.019 nan 4.420 nan 0.000 0.270 247 P C 1.288 178.620 177.300 0.053 0.000 1.223 247 P CA -0.315 62.817 63.100 0.055 0.000 0.785 247 P CB 1.523 33.235 31.700 0.020 0.000 0.923 248 L N 0.021 121.259 121.223 0.026 0.000 2.376 248 L HA -0.029 4.315 4.340 0.006 0.000 0.219 248 L C 0.961 177.832 176.870 0.001 0.000 1.133 248 L CA 0.859 55.703 54.840 0.007 0.000 0.816 248 L CB -0.454 41.569 42.059 -0.059 0.000 0.933 248 L HN 0.570 nan 8.230 nan 0.000 0.449 249 c N 0.000 118.600 118.600 0.000 0.000 2.653 249 c HA 0.000 4.574 4.570 0.006 0.000 0.325 249 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 249 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568