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 1g1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYCKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL CADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.246 63.200 0.077 0.000 0.593 2 H N 3.921 122.990 119.070 -0.001 0.000 2.547 2 H HA 0.401 4.956 4.556 -0.002 0.000 0.362 2 H C -2.128 173.202 175.328 0.003 0.000 1.181 2 H CA -1.261 54.789 56.048 0.002 0.000 1.376 2 H CB 1.093 30.859 29.762 0.007 0.000 1.488 2 H HN 0.056 nan 8.280 nan 0.000 0.583 3 P HA -0.181 nan 4.420 nan 0.000 0.216 3 P C 0.808 178.155 177.300 0.079 0.000 1.150 3 P CA 2.186 65.230 63.100 -0.093 0.000 0.837 3 P CB -0.021 31.575 31.700 -0.173 0.000 0.786 4 A N -0.605 122.398 122.820 0.305 0.000 1.933 4 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 4 A C 2.091 179.764 177.584 0.149 0.000 1.175 4 A CA 1.277 53.455 52.037 0.235 0.000 0.628 4 A CB -1.449 17.702 19.000 0.252 0.000 0.814 4 A HN 0.071 nan 8.150 nan 0.000 0.444 5 L N -0.172 121.150 121.223 0.165 0.000 2.156 5 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 5 L C 2.563 179.472 176.870 0.064 0.000 1.095 5 L CA 2.124 57.019 54.840 0.092 0.000 0.770 5 L CB -1.884 40.225 42.059 0.083 0.000 0.914 5 L HN 0.381 nan 8.230 nan 0.000 0.439 6 T N -0.614 113.974 114.554 0.056 0.000 2.746 6 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 6 T C 1.916 176.629 174.700 0.022 0.000 1.039 6 T CA 1.214 63.330 62.100 0.027 0.000 1.142 6 T CB -0.076 68.797 68.868 0.009 0.000 0.866 6 T HN 0.387 nan 8.240 nan 0.000 0.444 7 Q N 0.401 120.219 119.800 0.029 0.000 2.079 7 Q HA 0.022 4.361 4.340 -0.002 0.000 0.200 7 Q C 2.425 178.439 176.000 0.025 0.000 0.974 7 Q CA 0.996 56.809 55.803 0.017 0.000 0.840 7 Q CB -0.405 28.348 28.738 0.024 0.000 0.898 7 Q HN 0.449 nan 8.270 nan 0.000 0.430 8 L N 0.759 122.013 121.223 0.050 0.000 2.012 8 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 8 L C 2.179 179.082 176.870 0.055 0.000 1.073 8 L CA 1.333 56.213 54.840 0.065 0.000 0.748 8 L CB -0.038 42.067 42.059 0.076 0.000 0.891 8 L HN 0.105 nan 8.230 nan 0.000 0.431 9 R N 0.353 120.880 120.500 0.045 0.000 2.189 9 R HA 0.002 4.341 4.340 -0.002 0.000 0.223 9 R C 1.839 178.147 176.300 0.013 0.000 1.092 9 R CA 1.079 57.204 56.100 0.041 0.000 0.989 9 R CB -1.073 29.246 30.300 0.031 0.000 0.876 9 R HN 0.504 nan 8.270 nan 0.000 0.457 10 A N 0.591 123.405 122.820 -0.011 0.000 2.278 10 A HA 0.170 4.489 4.320 -0.002 0.000 0.212 10 A C 0.652 178.177 177.584 -0.098 0.000 1.213 10 A CA -0.291 51.721 52.037 -0.041 0.000 0.840 10 A CB -0.225 18.754 19.000 -0.035 0.000 0.866 10 A HN 0.085 nan 8.150 nan 0.000 0.489 11 L N 0.964 122.100 121.223 -0.145 0.000 2.485 11 L HA 0.115 4.454 4.340 -0.002 0.000 0.275 11 L C 0.605 177.195 176.870 -0.467 0.000 1.207 11 L CA 0.463 55.119 54.840 -0.306 0.000 0.855 11 L CB 0.484 42.309 42.059 -0.390 0.000 1.114 11 L HN 0.294 nan 8.230 nan 0.000 0.485 12 R N 3.461 123.734 120.500 -0.377 0.000 2.295 12 R HA 0.380 4.719 4.340 -0.002 0.000 0.324 12 R C -1.035 175.102 176.300 -0.272 0.000 0.968 12 R CA -0.614 55.326 56.100 -0.267 0.000 0.837 12 R CB 1.015 31.245 30.300 -0.117 0.000 1.133 12 R HN 0.427 nan 8.270 nan 0.000 0.450 13 Y N 0.596 120.945 120.300 0.082 0.000 2.436 13 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 13 Y C 0.570 176.526 175.900 0.092 0.000 1.318 13 Y CA -0.414 57.747 58.100 0.103 0.000 1.493 13 Y CB 1.347 39.868 38.460 0.101 0.000 1.547 13 Y HN 0.429 nan 8.280 nan 0.000 0.549 14 C N 0.738 120.258 119.300 0.368 0.000 3.178 14 C HA 0.090 4.548 4.460 -0.002 0.000 0.443 14 C C -0.317 174.772 174.990 0.164 0.000 0.915 14 C CA -1.741 57.400 59.018 0.204 0.000 1.192 14 C CB -0.088 27.747 27.740 0.159 0.000 1.649 14 C HN 0.924 nan 8.230 nan 0.000 0.631 15 K N 1.154 121.615 120.400 0.102 0.000 2.446 15 K HA 0.281 4.600 4.320 -0.002 0.000 0.203 15 K C 0.349 176.986 176.600 0.061 0.000 1.027 15 K CA 0.442 56.783 56.287 0.091 0.000 1.166 15 K CB 0.265 32.812 32.500 0.080 0.000 0.869 15 K HN 0.339 nan 8.250 nan 0.000 0.504 16 E N 2.121 122.362 120.200 0.068 0.000 2.261 16 E HA 0.147 4.496 4.350 -0.002 0.000 0.308 16 E C -0.703 175.938 176.600 0.069 0.000 1.400 16 E CA -0.781 55.655 56.400 0.060 0.000 1.542 16 E CB -0.822 28.917 29.700 0.064 0.000 1.369 16 E HN 0.432 nan 8.360 nan 0.000 0.493 17 I N 4.198 124.801 120.570 0.055 0.000 2.845 17 I HA -0.058 4.110 4.170 -0.002 0.000 0.290 17 I C -1.358 174.776 176.117 0.029 0.000 1.202 17 I CA -0.862 60.462 61.300 0.041 0.000 1.406 17 I CB -0.087 37.925 38.000 0.021 0.000 1.383 17 I HN 0.206 nan 8.210 nan 0.000 0.549 18 P HA 0.059 nan 4.420 nan 0.000 0.270 18 P C -0.505 176.787 177.300 -0.013 0.000 1.223 18 P CA -0.515 62.605 63.100 0.034 0.000 0.785 18 P CB 0.756 32.499 31.700 0.073 0.000 0.923 19 A N 3.332 126.155 122.820 0.004 0.000 3.037 19 A HA 0.305 4.624 4.320 -0.002 0.000 0.272 19 A C 0.694 178.260 177.584 -0.029 0.000 1.723 19 A CA -0.399 51.632 52.037 -0.011 0.000 1.413 19 A CB -1.362 17.642 19.000 0.008 0.000 1.112 19 A HN 0.432 nan 8.150 nan 0.000 0.606 20 L N 0.410 121.582 121.223 -0.084 0.000 2.454 20 L HA 0.323 4.662 4.340 -0.002 0.000 0.256 20 L C 0.629 177.446 176.870 -0.088 0.000 1.136 20 L CA -1.022 53.745 54.840 -0.121 0.000 0.804 20 L CB 0.563 42.447 42.059 -0.292 0.000 1.181 20 L HN 0.717 nan 8.230 nan 0.000 0.469 21 D N -0.391 119.964 120.400 -0.076 0.000 2.368 21 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 21 D C -2.056 174.207 176.300 -0.062 0.000 1.169 21 D CA -1.211 52.759 54.000 -0.050 0.000 0.906 21 D CB 0.340 41.123 40.800 -0.028 0.000 1.187 21 D HN 0.154 nan 8.370 nan 0.000 0.435 22 P HA -0.283 nan 4.420 nan 0.000 0.217 22 P C 1.369 178.640 177.300 -0.048 0.000 1.162 22 P CA 2.043 65.116 63.100 -0.045 0.000 0.901 22 P CB 0.017 31.697 31.700 -0.033 0.000 0.793 23 Q N -0.875 118.909 119.800 -0.026 0.000 2.084 23 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 23 Q C 1.962 177.994 176.000 0.054 0.000 0.978 23 Q CA 1.503 57.313 55.803 0.011 0.000 0.844 23 Q CB -1.317 27.451 28.738 0.050 0.000 0.898 23 Q HN 0.052 nan 8.270 nan 0.000 0.426 24 L N -0.218 120.982 121.223 -0.037 0.000 2.046 24 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 24 L C 2.090 178.862 176.870 -0.164 0.000 1.077 24 L CA 1.659 56.408 54.840 -0.152 0.000 0.747 24 L CB -0.734 41.141 42.059 -0.306 0.000 0.896 24 L HN 0.406 nan 8.230 nan 0.000 0.432 25 L N -0.909 120.224 121.223 -0.151 0.000 2.093 25 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 25 L C 2.184 179.006 176.870 -0.081 0.000 1.085 25 L CA 1.527 56.287 54.840 -0.133 0.000 0.755 25 L CB -0.479 41.516 42.059 -0.108 0.000 0.904 25 L HN 0.337 nan 8.230 nan 0.000 0.435 26 D N -0.881 119.475 120.400 -0.073 0.000 2.144 26 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 26 D C 1.950 178.189 176.300 -0.102 0.000 0.984 26 D CA 1.428 55.364 54.000 -0.107 0.000 0.834 26 D CB -0.016 40.688 40.800 -0.160 0.000 0.955 26 D HN 0.220 nan 8.370 nan 0.000 0.465 27 W N 0.155 121.364 121.300 -0.153 0.000 2.413 27 W HA 0.093 4.752 4.660 -0.002 0.000 0.315 27 W C 2.283 178.702 176.519 -0.166 0.000 1.186 27 W CA 0.357 57.607 57.345 -0.158 0.000 1.326 27 W CB -0.404 28.895 29.460 -0.269 0.000 1.153 27 W HN -0.045 nan 8.180 nan 0.000 0.489 28 L N 0.060 121.278 121.223 -0.007 0.000 2.191 28 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 28 L C 1.794 178.682 176.870 0.029 0.000 1.103 28 L CA 0.935 55.746 54.840 -0.048 0.000 0.769 28 L CB -0.655 41.289 42.059 -0.191 0.000 0.908 28 L HN 0.067 nan 8.230 nan 0.000 0.438 29 L N -0.367 120.857 121.223 0.002 0.000 2.607 29 L HA 0.098 4.437 4.340 -0.002 0.000 0.228 29 L C 0.542 177.415 176.870 0.006 0.000 1.123 29 L CA -0.601 54.241 54.840 0.004 0.000 0.890 29 L CB 0.134 42.181 42.059 -0.021 0.000 1.103 29 L HN 0.143 nan 8.230 nan 0.000 0.468 30 L N 1.555 122.790 121.223 0.019 0.000 2.601 30 L HA -0.114 4.225 4.340 -0.002 0.000 0.277 30 L C 0.914 177.790 176.870 0.011 0.000 1.219 30 L CA 0.761 55.602 54.840 0.002 0.000 0.915 30 L CB 0.038 42.111 42.059 0.024 0.000 1.160 30 L HN 0.125 nan 8.230 nan 0.000 0.494 31 E N 3.872 124.066 120.200 -0.009 0.000 2.261 31 E HA 0.152 4.500 4.350 -0.002 0.000 0.308 31 E C -0.869 175.729 176.600 -0.003 0.000 1.400 31 E CA -0.054 56.340 56.400 -0.011 0.000 1.542 31 E CB -0.060 29.629 29.700 -0.019 0.000 1.369 31 E HN 0.720 nan 8.360 nan 0.000 0.493 32 D N -0.508 119.899 120.400 0.010 0.000 2.769 32 D HA 0.055 4.694 4.640 -0.002 0.000 0.309 32 D C -0.726 175.593 176.300 0.031 0.000 1.315 32 D CA -0.335 53.681 54.000 0.026 0.000 0.780 32 D CB 0.899 41.719 40.800 0.034 0.000 1.312 32 D HN 0.210 nan 8.370 nan 0.000 0.437 33 S N -0.201 115.523 115.700 0.039 0.000 2.661 33 S HA 0.303 4.772 4.470 -0.002 0.000 0.265 33 S C 1.227 175.809 174.600 -0.030 0.000 1.225 33 S CA -0.521 57.686 58.200 0.011 0.000 0.986 33 S CB 0.638 63.857 63.200 0.031 0.000 1.008 33 S HN 0.463 nan 8.310 nan 0.000 0.565 34 M N 0.598 120.100 119.600 -0.163 0.000 2.495 34 M HA 0.088 4.566 4.480 -0.002 0.000 0.237 34 M C 1.711 177.772 176.300 -0.398 0.000 1.131 34 M CA 0.293 55.361 55.300 -0.388 0.000 1.032 34 M CB -1.879 30.108 32.600 -1.022 0.000 1.513 34 M HN 0.773 nan 8.290 nan 0.000 0.488 35 T N 1.279 115.741 114.554 -0.153 0.000 2.607 35 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 35 T C 1.973 176.672 174.700 -0.002 0.000 1.049 35 T CA 1.431 63.510 62.100 -0.035 0.000 1.162 35 T CB 0.040 68.936 68.868 0.046 0.000 0.863 35 T HN 0.258 nan 8.240 nan 0.000 0.424 36 K N 0.934 121.308 120.400 -0.043 0.000 2.097 36 K HA 0.057 4.376 4.320 -0.002 0.000 0.205 36 K C 2.452 179.091 176.600 0.065 0.000 1.050 36 K CA 0.998 57.258 56.287 -0.046 0.000 0.938 36 K CB -0.300 32.149 32.500 -0.085 0.000 0.718 36 K HN 0.340 nan 8.250 nan 0.000 0.442 37 R N -0.280 120.283 120.500 0.105 0.000 2.092 37 R HA -0.027 4.312 4.340 -0.002 0.000 0.231 37 R C 2.214 178.878 176.300 0.606 0.000 1.119 37 R CA 0.894 57.133 56.100 0.232 0.000 0.970 37 R CB -0.184 30.180 30.300 0.107 0.000 0.864 37 R HN 0.094 nan 8.270 nan 0.000 0.440 38 F N 1.125 121.309 119.950 0.391 0.000 2.234 38 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 38 F C 2.227 178.168 175.800 0.235 0.000 1.087 38 F CA 0.715 59.001 58.000 0.476 0.000 1.340 38 F CB -0.738 38.510 39.000 0.414 0.000 1.031 38 F HN 0.089 nan 8.300 nan 0.000 0.500 39 E N 0.223 120.606 120.200 0.306 0.000 2.077 39 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 39 E C 1.958 178.635 176.600 0.128 0.000 0.989 39 E CA 1.170 57.647 56.400 0.128 0.000 0.800 39 E CB -0.080 29.640 29.700 0.033 0.000 0.746 39 E HN 0.443 nan 8.360 nan 0.000 0.452 40 Q N -0.127 119.767 119.800 0.155 0.000 2.443 40 Q HA -0.153 4.186 4.340 -0.002 0.000 0.213 40 Q C 1.633 177.735 176.000 0.170 0.000 0.982 40 Q CA 0.622 56.502 55.803 0.129 0.000 0.894 40 Q CB 0.097 28.901 28.738 0.110 0.000 0.947 40 Q HN 0.206 nan 8.270 nan 0.000 0.480 41 Q N -0.516 119.438 119.800 0.256 0.000 2.482 41 Q HA 0.018 4.357 4.340 -0.002 0.000 0.209 41 Q C 0.838 176.941 176.000 0.171 0.000 0.961 41 Q CA 0.887 56.855 55.803 0.275 0.000 0.945 41 Q CB 0.448 29.475 28.738 0.483 0.000 1.012 41 Q HN 0.555 nan 8.270 nan 0.000 0.515 42 G N 1.156 110.021 108.800 0.109 0.000 2.171 42 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.238 42 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.238 42 G C -0.151 174.760 174.900 0.019 0.000 1.039 42 G CA 0.010 45.145 45.100 0.058 0.000 0.759 42 G HN 0.073 nan 8.290 nan 0.000 0.501 43 K N -0.100 120.291 120.400 -0.015 0.000 2.340 43 K HA 0.650 4.969 4.320 -0.002 0.000 0.244 43 K C -0.083 176.455 176.600 -0.102 0.000 0.973 43 K CA -0.639 55.585 56.287 -0.105 0.000 0.828 43 K CB 1.420 33.751 32.500 -0.283 0.000 1.226 43 K HN 0.064 nan 8.250 nan 0.000 0.437 44 T N 1.250 115.734 114.554 -0.117 0.000 2.749 44 T HA 0.233 4.582 4.350 -0.002 0.000 0.295 44 T C 0.062 174.688 174.700 -0.123 0.000 0.936 44 T CA -0.446 61.599 62.100 -0.092 0.000 1.060 44 T CB 0.494 69.317 68.868 -0.075 0.000 0.904 44 T HN 0.120 nan 8.240 nan 0.000 0.500 45 V N 4.667 124.532 119.914 -0.083 0.000 2.407 45 V HA 0.633 4.752 4.120 -0.002 0.000 0.278 45 V C 0.332 176.405 176.094 -0.035 0.000 1.037 45 V CA -0.493 61.769 62.300 -0.064 0.000 0.900 45 V CB 1.183 33.011 31.823 0.008 0.000 0.983 45 V HN 1.091 nan 8.190 nan 0.000 0.459 46 S N 3.845 119.523 115.700 -0.037 0.000 2.651 46 S HA 0.793 5.262 4.470 -0.002 0.000 0.279 46 S C -1.063 173.538 174.600 0.002 0.000 1.148 46 S CA -0.843 57.349 58.200 -0.015 0.000 0.837 46 S CB 1.960 65.143 63.200 -0.030 0.000 1.138 46 S HN 0.321 nan 8.310 nan 0.000 0.478 47 V N 1.505 121.426 119.914 0.011 0.000 2.427 47 V HA 0.544 4.662 4.120 -0.002 0.000 0.286 47 V C -0.175 175.920 176.094 0.002 0.000 1.034 47 V CA -0.325 61.983 62.300 0.015 0.000 0.893 47 V CB 1.570 33.410 31.823 0.029 0.000 0.982 47 V HN 1.023 nan 8.190 nan 0.000 0.452 48 T N 6.434 120.982 114.554 -0.010 0.000 2.770 48 T HA 0.363 4.712 4.350 -0.002 0.000 0.297 48 T C -0.121 174.566 174.700 -0.022 0.000 0.997 48 T CA -0.274 61.814 62.100 -0.020 0.000 0.949 48 T CB 0.692 69.535 68.868 -0.042 0.000 0.941 48 T HN 0.582 nan 8.240 nan 0.000 0.457 49 M N 5.676 125.273 119.600 -0.005 0.000 2.184 49 M HA 0.272 4.751 4.480 -0.002 0.000 0.351 49 M C 0.166 176.459 176.300 -0.012 0.000 1.395 49 M CA -0.426 54.874 55.300 0.001 0.000 1.117 49 M CB -0.128 32.484 32.600 0.019 0.000 1.708 49 M HN 0.402 nan 8.290 nan 0.000 0.468 50 I N 3.468 124.024 120.570 -0.024 0.000 2.499 50 I HA 0.194 4.363 4.170 -0.002 0.000 0.243 50 I C 0.463 176.569 176.117 -0.018 0.000 1.085 50 I CA 1.017 62.304 61.300 -0.021 0.000 1.422 50 I CB -0.936 37.046 38.000 -0.031 0.000 1.165 50 I HN 0.811 nan 8.210 nan 0.000 0.440 51 R N 1.311 121.789 120.500 -0.036 0.000 2.690 51 R HA 0.601 4.940 4.340 -0.002 0.000 0.269 51 R C -1.437 174.792 176.300 -0.119 0.000 1.037 51 R CA -0.905 55.156 56.100 -0.064 0.000 0.877 51 R CB 0.892 31.149 30.300 -0.071 0.000 1.255 51 R HN 0.210 nan 8.270 nan 0.000 0.467 52 E N 0.073 120.156 120.200 -0.195 0.000 2.388 52 E HA 0.676 5.025 4.350 -0.002 0.000 0.282 52 E C -0.902 175.275 176.600 -0.705 0.000 1.026 52 E CA -0.880 55.262 56.400 -0.430 0.000 0.820 52 E CB 1.773 31.376 29.700 -0.161 0.000 1.226 52 E HN 1.165 nan 8.360 nan 0.000 0.432 53 G N 0.938 108.889 108.800 -1.415 0.000 2.315 53 G HA2 0.311 4.270 3.960 -0.002 0.000 0.294 53 G HA3 0.311 4.270 3.960 -0.002 0.000 0.294 53 G C -1.633 172.521 174.900 -1.243 0.000 1.300 53 G CA -1.135 43.101 45.100 -1.441 0.000 0.843 53 G HN 0.320 nan 8.290 nan 0.000 0.527 54 F N 0.274 119.984 119.950 -0.399 0.000 2.471 54 F HA 0.507 5.032 4.527 -0.003 0.000 0.353 54 F C 1.247 177.006 175.800 -0.069 0.000 1.113 54 F CA 0.442 58.389 58.000 -0.088 0.000 1.262 54 F CB 1.553 40.614 39.000 0.102 0.000 1.146 54 F HN 0.443 nan 8.300 nan 0.000 0.578 55 V N -0.546 119.498 119.914 0.218 0.000 3.141 55 V HA 0.773 4.891 4.120 -0.002 0.000 0.312 55 V C -0.982 175.273 176.094 0.268 0.000 1.157 55 V CA -0.963 61.427 62.300 0.150 0.000 1.041 55 V CB 2.002 33.846 31.823 0.035 0.000 1.071 55 V HN 0.600 nan 8.190 nan 0.000 0.441 56 E N -0.075 120.235 120.200 0.183 0.000 2.281 56 E HA 0.479 4.828 4.350 -0.002 0.000 0.257 56 E C 0.719 177.404 176.600 0.141 0.000 0.971 56 E CA -0.700 55.832 56.400 0.219 0.000 0.839 56 E CB 1.219 31.001 29.700 0.136 0.000 1.238 56 E HN 0.715 nan 8.360 nan 0.000 0.412 57 Q N 0.157 120.055 119.800 0.164 0.000 2.173 57 Q HA -0.232 4.107 4.340 -0.002 0.000 0.208 57 Q C 0.886 176.887 176.000 0.003 0.000 0.989 57 Q CA 1.699 57.535 55.803 0.056 0.000 0.872 57 Q CB -0.243 28.557 28.738 0.104 0.000 0.909 57 Q HN 0.372 nan 8.270 nan 0.000 0.420 58 N N 0.231 118.946 118.700 0.025 0.000 2.550 58 N HA -0.081 4.658 4.740 -0.002 0.000 0.186 58 N C 0.365 175.872 175.510 -0.005 0.000 1.110 58 N CA 0.624 53.679 53.050 0.009 0.000 0.912 58 N CB 0.251 38.749 38.487 0.018 0.000 0.968 58 N HN 0.302 nan 8.380 nan 0.000 0.448 59 E N -0.055 120.137 120.200 -0.012 0.000 2.474 59 E HA 0.125 4.474 4.350 -0.002 0.000 0.195 59 E C 0.181 176.748 176.600 -0.055 0.000 1.039 59 E CA 0.198 56.583 56.400 -0.025 0.000 0.881 59 E CB 0.312 30.001 29.700 -0.018 0.000 0.970 59 E HN 0.523 nan 8.360 nan 0.000 0.486 60 I N -2.760 117.757 120.570 -0.089 0.000 2.979 60 I HA 0.287 4.456 4.170 -0.002 0.000 0.337 60 I C -2.059 174.001 176.117 -0.094 0.000 1.453 60 I CA -1.820 59.406 61.300 -0.123 0.000 0.891 60 I CB 0.641 38.490 38.000 -0.251 0.000 1.887 60 I HN -0.227 nan 8.210 nan 0.000 0.546 61 P HA -0.261 nan 4.420 nan 0.000 0.216 61 P C 1.269 178.560 177.300 -0.015 0.000 1.150 61 P CA 1.719 64.803 63.100 -0.026 0.000 0.843 61 P CB 0.421 32.115 31.700 -0.010 0.000 0.787 62 E N -0.127 120.070 120.200 -0.004 0.000 2.170 62 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 62 E C 1.782 178.391 176.600 0.015 0.000 0.981 62 E CA 0.549 56.963 56.400 0.023 0.000 0.830 62 E CB -0.027 29.709 29.700 0.060 0.000 0.775 62 E HN 0.125 nan 8.360 nan 0.000 0.470 63 E N 0.275 120.465 120.200 -0.018 0.000 2.170 63 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 63 E C 1.776 178.353 176.600 -0.038 0.000 0.981 63 E CA 0.265 56.651 56.400 -0.023 0.000 0.830 63 E CB -0.068 29.594 29.700 -0.064 0.000 0.775 63 E HN 0.143 nan 8.360 nan 0.000 0.470 64 L N 1.596 122.771 121.223 -0.080 0.000 2.085 64 L HA -0.192 4.147 4.340 -0.002 0.000 0.218 64 L C -1.058 175.810 176.870 -0.002 0.000 1.080 64 L CA 2.109 56.906 54.840 -0.073 0.000 0.776 64 L CB -0.995 41.028 42.059 -0.061 0.000 0.891 64 L HN 0.161 nan 8.230 nan 0.000 0.437 65 P HA -0.089 nan 4.420 nan 0.000 0.233 65 P C 1.642 178.960 177.300 0.029 0.000 1.167 65 P CA 1.193 64.304 63.100 0.017 0.000 0.770 65 P CB -0.006 31.698 31.700 0.006 0.000 0.837 66 L N -2.047 119.204 121.223 0.047 0.000 2.607 66 L HA 0.213 4.552 4.340 -0.002 0.000 0.228 66 L C 1.006 177.945 176.870 0.116 0.000 1.123 66 L CA 0.160 55.056 54.840 0.094 0.000 0.890 66 L CB -0.108 42.038 42.059 0.145 0.000 1.103 66 L HN -0.082 nan 8.230 nan 0.000 0.468 67 L N -0.611 120.673 121.223 0.101 0.000 2.309 67 L HA 0.531 4.870 4.340 -0.002 0.000 0.261 67 L C -2.330 174.636 176.870 0.161 0.000 1.021 67 L CA -1.972 52.957 54.840 0.147 0.000 0.823 67 L CB 2.232 44.414 42.059 0.206 0.000 1.366 67 L HN -0.263 nan 8.230 nan 0.000 0.423 68 P HA 0.066 nan 4.420 nan 0.000 0.272 68 P C -1.469 175.952 177.300 0.202 0.000 1.223 68 P CA -0.409 62.770 63.100 0.131 0.000 0.784 68 P CB 0.473 32.224 31.700 0.085 0.000 0.923 69 K N 2.996 123.485 120.400 0.147 0.000 2.273 69 K HA 0.304 4.623 4.320 -0.002 0.000 0.287 69 K C 0.525 177.189 176.600 0.106 0.000 1.089 69 K CA 0.103 56.495 56.287 0.174 0.000 0.909 69 K CB 0.820 33.385 32.500 0.108 0.000 1.123 69 K HN 0.489 nan 8.250 nan 0.000 0.473 70 E N 0.238 120.497 120.200 0.098 0.000 2.393 70 E HA 0.149 4.498 4.350 -0.002 0.000 0.265 70 E C 0.638 177.205 176.600 -0.055 0.000 0.941 70 E CA -0.400 55.941 56.400 -0.099 0.000 0.801 70 E CB 1.623 31.104 29.700 -0.365 0.000 1.313 70 E HN 0.439 nan 8.360 nan 0.000 0.435 71 S N 0.586 116.234 115.700 -0.087 0.000 2.428 71 S HA -0.059 4.410 4.470 -0.002 0.000 0.230 71 S C 0.707 175.304 174.600 -0.006 0.000 1.014 71 S CA 0.413 58.597 58.200 -0.027 0.000 0.957 71 S CB -0.056 63.115 63.200 -0.048 0.000 0.784 71 S HN 0.514 nan 8.310 nan 0.000 0.499 72 R N -1.816 118.610 120.500 -0.124 0.000 2.728 72 R HA 0.627 4.966 4.340 -0.002 0.000 0.274 72 R C -2.205 174.055 176.300 -0.066 0.000 1.032 72 R CA -1.050 55.094 56.100 0.073 0.000 0.866 72 R CB 0.482 30.829 30.300 0.077 0.000 1.263 72 R HN 0.161 nan 8.270 nan 0.000 0.475 73 Y N -0.302 120.216 120.300 0.363 0.000 2.534 73 Y HA 0.430 4.979 4.550 -0.002 0.000 0.345 73 Y C -0.858 175.223 175.900 0.300 0.000 1.031 73 Y CA -0.934 57.364 58.100 0.330 0.000 1.022 73 Y CB 1.853 40.410 38.460 0.161 0.000 1.292 73 Y HN 0.534 nan 8.280 nan 0.000 0.459 74 W N 5.235 126.584 121.300 0.082 0.000 2.316 74 W HA 0.535 5.194 4.660 -0.002 0.000 0.311 74 W C -1.697 174.771 176.519 -0.085 0.000 1.217 74 W CA -0.692 56.460 57.345 -0.322 0.000 1.199 74 W CB 1.338 30.559 29.460 -0.398 0.000 1.202 74 W HN 0.533 nan 8.180 nan 0.000 0.528 75 L N 7.516 128.400 121.223 -0.565 0.000 2.322 75 L HA 0.529 4.867 4.340 -0.002 0.000 0.281 75 L C -0.798 175.786 176.870 -0.477 0.000 1.014 75 L CA -0.649 53.986 54.840 -0.340 0.000 0.815 75 L CB 1.512 43.416 42.059 -0.258 0.000 1.247 75 L HN 0.544 nan 8.230 nan 0.000 0.421 76 R N 4.063 124.463 120.500 -0.166 0.000 2.514 76 R HA 0.519 4.857 4.340 -0.002 0.000 0.296 76 R C -1.406 174.879 176.300 -0.025 0.000 1.012 76 R CA -0.406 55.651 56.100 -0.072 0.000 0.897 76 R CB 1.359 31.755 30.300 0.160 0.000 1.184 76 R HN 0.777 nan 8.270 nan 0.000 0.440 77 E N 5.626 125.803 120.200 -0.039 0.000 2.199 77 E HA 0.411 4.760 4.350 -0.002 0.000 0.265 77 E C -0.736 175.853 176.600 -0.018 0.000 0.882 77 E CA -0.800 55.587 56.400 -0.023 0.000 0.759 77 E CB 2.036 31.717 29.700 -0.032 0.000 1.148 77 E HN 0.578 nan 8.360 nan 0.000 0.412 78 I N -0.996 119.564 120.570 -0.016 0.000 3.195 78 I HA 0.504 4.673 4.170 -0.002 0.000 0.313 78 I C -1.611 174.478 176.117 -0.046 0.000 1.237 78 I CA -1.090 60.195 61.300 -0.025 0.000 0.963 78 I CB 1.591 39.596 38.000 0.008 0.000 1.278 78 I HN 0.333 nan 8.210 nan 0.000 0.460 79 L N 3.251 124.436 121.223 -0.064 0.000 2.313 79 L HA 0.540 4.879 4.340 -0.002 0.000 0.283 79 L C -1.065 175.806 176.870 0.001 0.000 1.013 79 L CA -0.841 53.963 54.840 -0.061 0.000 0.816 79 L CB 1.810 43.788 42.059 -0.135 0.000 1.236 79 L HN 0.511 nan 8.230 nan 0.000 0.419 80 L N 3.848 125.107 121.223 0.060 0.000 2.257 80 L HA 0.435 4.774 4.340 -0.002 0.000 0.290 80 L C -0.523 176.415 176.870 0.114 0.000 1.044 80 L CA 0.186 55.093 54.840 0.112 0.000 0.810 80 L CB 0.808 42.986 42.059 0.197 0.000 1.193 80 L HN 0.629 nan 8.230 nan 0.000 0.425 81 C N 3.525 122.827 119.300 0.003 0.000 2.454 81 C HA 0.910 5.369 4.460 -0.002 0.000 0.336 81 C C 0.258 175.046 174.990 -0.337 0.000 1.189 81 C CA -0.956 57.974 59.018 -0.145 0.000 1.877 81 C CB 1.128 28.802 27.740 -0.111 0.000 2.348 81 C HN 0.920 nan 8.230 nan 0.000 0.508 82 A N 1.580 123.971 122.820 -0.714 0.000 2.311 82 A HA 0.631 4.950 4.320 -0.002 0.000 0.306 82 A C -0.445 176.811 177.584 -0.546 0.000 1.189 82 A CA -0.191 51.305 52.037 -0.902 0.000 0.791 82 A CB 0.110 17.814 19.000 -2.161 0.000 1.172 82 A HN 0.987 nan 8.150 nan 0.000 0.481 83 D N 2.103 122.314 120.400 -0.315 0.000 2.697 83 D HA -0.199 4.440 4.640 -0.002 0.000 0.235 83 D C 1.273 177.485 176.300 -0.146 0.000 1.167 83 D CA 2.642 56.534 54.000 -0.180 0.000 0.656 83 D CB -1.267 39.452 40.800 -0.136 0.000 1.025 83 D HN 1.894 nan 8.370 nan 0.000 0.419 84 G N 0.066 108.780 108.800 -0.143 0.000 2.196 84 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.268 84 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.268 84 G C 0.162 175.015 174.900 -0.079 0.000 0.975 84 G CA 0.791 45.835 45.100 -0.093 0.000 0.648 84 G HN 0.734 nan 8.290 nan 0.000 0.538 85 E N 1.264 121.390 120.200 -0.124 0.000 2.146 85 E HA 0.539 4.888 4.350 -0.002 0.000 0.282 85 E C -2.660 173.931 176.600 -0.016 0.000 0.989 85 E CA -2.560 53.823 56.400 -0.029 0.000 0.799 85 E CB 1.391 31.117 29.700 0.043 0.000 1.088 85 E HN 0.121 nan 8.360 nan 0.000 0.397 86 P HA -0.054 nan 4.420 nan 0.000 0.267 86 P C -0.737 176.756 177.300 0.321 0.000 1.209 86 P CA -0.032 63.141 63.100 0.122 0.000 0.763 86 P CB 0.237 31.994 31.700 0.096 0.000 0.816 87 W N 3.865 125.147 121.300 -0.029 0.000 2.915 87 W HA 0.394 5.053 4.660 -0.003 0.000 0.276 87 W C 0.220 176.762 176.519 0.039 0.000 1.215 87 W CA 0.356 57.650 57.345 -0.084 0.000 1.514 87 W CB -0.053 29.171 29.460 -0.394 0.000 1.017 87 W HN 0.186 nan 8.180 nan 0.000 0.598 88 L N -0.249 121.147 121.223 0.289 0.000 2.582 88 L HA 0.772 5.111 4.340 -0.002 0.000 0.257 88 L C -1.386 175.517 176.870 0.056 0.000 0.974 88 L CA -0.853 54.053 54.840 0.110 0.000 0.851 88 L CB 1.530 43.626 42.059 0.060 0.000 1.424 88 L HN -0.252 nan 8.230 nan 0.000 0.412 89 A N 2.076 124.901 122.820 0.008 0.000 2.318 89 A HA 0.853 5.171 4.320 -0.002 0.000 0.324 89 A C -0.280 177.299 177.584 -0.010 0.000 1.170 89 A CA 0.053 52.090 52.037 0.002 0.000 0.810 89 A CB 1.306 20.320 19.000 0.024 0.000 1.198 89 A HN 0.926 nan 8.150 nan 0.000 0.484 90 G N 1.033 109.830 108.800 -0.006 0.000 2.513 90 G HA2 0.600 4.559 3.960 -0.002 0.000 0.317 90 G HA3 0.600 4.559 3.960 -0.002 0.000 0.317 90 G C -0.700 174.208 174.900 0.014 0.000 1.277 90 G CA -0.622 44.478 45.100 0.000 0.000 0.955 90 G HN 0.825 nan 8.290 nan 0.000 0.484 91 R N 1.382 121.897 120.500 0.025 0.000 2.502 91 R HA 0.549 4.888 4.340 -0.002 0.000 0.298 91 R C -1.262 175.057 176.300 0.031 0.000 1.018 91 R CA -0.415 55.699 56.100 0.024 0.000 0.899 91 R CB 1.658 31.975 30.300 0.028 0.000 1.181 91 R HN 0.483 nan 8.270 nan 0.000 0.444 92 T N 3.248 117.825 114.554 0.038 0.000 2.829 92 T HA 0.424 4.773 4.350 -0.002 0.000 0.280 92 T C -0.908 173.832 174.700 0.068 0.000 0.999 92 T CA -0.506 61.628 62.100 0.057 0.000 0.983 92 T CB 1.851 70.772 68.868 0.088 0.000 0.968 92 T HN 0.248 nan 8.240 nan 0.000 0.446 93 V N 3.607 123.565 119.914 0.073 0.000 2.444 93 V HA 0.491 4.610 4.120 -0.002 0.000 0.294 93 V C -0.552 175.647 176.094 0.176 0.000 1.022 93 V CA -0.741 61.621 62.300 0.104 0.000 0.850 93 V CB 1.800 33.645 31.823 0.037 0.000 0.992 93 V HN 0.734 nan 8.190 nan 0.000 0.426 94 V N 7.317 127.386 119.914 0.259 0.000 2.378 94 V HA 0.405 4.524 4.120 -0.002 0.000 0.288 94 V C -2.425 173.846 176.094 0.294 0.000 1.016 94 V CA -2.169 60.275 62.300 0.239 0.000 0.840 94 V CB 1.895 33.834 31.823 0.193 0.000 0.994 94 V HN 0.687 nan 8.190 nan 0.000 0.431 95 P HA 0.051 nan 4.420 nan 0.000 0.269 95 P C 0.965 178.265 177.300 -0.001 0.000 1.209 95 P CA 0.177 63.268 63.100 -0.015 0.000 0.776 95 P CB 1.024 32.714 31.700 -0.017 0.000 0.876 96 V N 2.701 122.571 119.914 -0.073 0.000 2.594 96 V HA -0.231 3.887 4.120 -0.002 0.000 0.253 96 V C 1.947 178.044 176.094 0.005 0.000 1.069 96 V CA 2.738 65.074 62.300 0.060 0.000 1.082 96 V CB -1.235 30.594 31.823 0.010 0.000 0.680 96 V HN 0.717 nan 8.190 nan 0.000 0.469 97 S N -1.424 114.250 115.700 -0.043 0.000 2.419 97 S HA -0.201 4.268 4.470 -0.002 0.000 0.233 97 S C 1.816 176.408 174.600 -0.012 0.000 1.016 97 S CA 1.853 60.035 58.200 -0.030 0.000 0.974 97 S CB -0.778 62.401 63.200 -0.035 0.000 0.786 97 S HN 0.626 nan 8.310 nan 0.000 0.492 98 T N 2.183 116.736 114.554 -0.001 0.000 2.985 98 T HA 0.241 4.590 4.350 -0.002 0.000 0.266 98 T C 0.645 175.342 174.700 -0.004 0.000 1.076 98 T CA 0.432 62.529 62.100 -0.006 0.000 1.135 98 T CB -0.405 68.463 68.868 -0.001 0.000 0.890 98 T HN 0.358 nan 8.240 nan 0.000 0.480 99 L N 3.439 124.676 121.223 0.023 0.000 2.382 99 L HA 0.278 4.617 4.340 -0.002 0.000 0.259 99 L C 0.090 176.965 176.870 0.008 0.000 1.291 99 L CA -0.449 54.403 54.840 0.019 0.000 1.176 99 L CB -0.806 41.300 42.059 0.078 0.000 1.373 99 L HN 0.210 nan 8.230 nan 0.000 0.426 100 S N -0.033 115.665 115.700 -0.004 0.000 2.578 100 S HA 0.811 5.280 4.470 -0.002 0.000 0.272 100 S C -0.031 174.567 174.600 -0.003 0.000 1.145 100 S CA -0.353 57.844 58.200 -0.005 0.000 0.835 100 S CB 1.682 64.877 63.200 -0.008 0.000 1.104 100 S HN 0.776 nan 8.310 nan 0.000 0.458 101 G N 2.001 110.799 108.800 -0.002 0.000 2.552 101 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.265 101 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.265 101 G C -1.958 172.953 174.900 0.018 0.000 1.234 101 G CA 0.256 45.358 45.100 0.004 0.000 0.944 101 G HN 0.794 nan 8.290 nan 0.000 0.568 102 P HA 0.096 nan 4.420 nan 0.000 0.218 102 P C 1.364 178.762 177.300 0.164 0.000 1.149 102 P CA 1.698 64.850 63.100 0.087 0.000 0.817 102 P CB -0.091 31.679 31.700 0.118 0.000 0.785 103 E N -0.687 119.571 120.200 0.096 0.000 2.472 103 E HA -0.064 4.285 4.350 -0.002 0.000 0.200 103 E C 1.743 178.369 176.600 0.044 0.000 1.046 103 E CA 0.184 56.622 56.400 0.063 0.000 0.871 103 E CB -1.053 28.608 29.700 -0.064 0.000 0.806 103 E HN 0.222 nan 8.360 nan 0.000 0.533 104 L N 0.013 121.248 121.223 0.021 0.000 2.191 104 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 104 L C 1.972 178.803 176.870 -0.066 0.000 1.103 104 L CA 1.156 55.976 54.840 -0.032 0.000 0.769 104 L CB -0.275 41.766 42.059 -0.030 0.000 0.908 104 L HN 0.233 nan 8.230 nan 0.000 0.438 105 A N 0.264 123.084 122.820 0.001 0.000 1.986 105 A HA -0.232 4.086 4.320 -0.002 0.000 0.220 105 A C 2.110 179.658 177.584 -0.061 0.000 1.171 105 A CA 1.573 53.585 52.037 -0.041 0.000 0.640 105 A CB -0.693 18.272 19.000 -0.058 0.000 0.811 105 A HN 0.539 nan 8.150 nan 0.000 0.451 106 L N -0.367 120.856 121.223 0.001 0.000 2.187 106 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 106 L C 2.715 179.368 176.870 -0.363 0.000 1.100 106 L CA 1.675 56.478 54.840 -0.061 0.000 0.765 106 L CB -0.501 41.538 42.059 -0.032 0.000 0.904 106 L HN 0.766 nan 8.230 nan 0.000 0.437 107 Q N -0.508 118.900 119.800 -0.652 0.000 2.319 107 Q HA -0.009 4.329 4.340 -0.002 0.000 0.202 107 Q C 1.155 176.619 176.000 -0.894 0.000 0.896 107 Q CA 0.292 55.179 55.803 -1.527 0.000 0.942 107 Q CB 0.198 27.884 28.738 -1.753 0.000 1.083 107 Q HN 0.380 nan 8.270 nan 0.000 0.510 108 K N 0.429 120.574 120.400 -0.425 0.000 2.387 108 K HA 0.246 4.565 4.320 -0.002 0.000 0.203 108 K C 1.294 177.820 176.600 -0.123 0.000 1.030 108 K CA -0.146 56.006 56.287 -0.225 0.000 1.099 108 K CB 0.552 32.950 32.500 -0.170 0.000 0.863 108 K HN 0.157 nan 8.250 nan 0.000 0.529 109 L N 0.642 121.806 121.223 -0.099 0.000 1.994 109 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 109 L C 1.667 178.537 176.870 0.000 0.000 1.071 109 L CA 1.667 56.483 54.840 -0.040 0.000 0.745 109 L CB -1.023 41.037 42.059 0.001 0.000 0.892 109 L HN 0.460 nan 8.230 nan 0.000 0.431 110 G N 0.112 108.938 108.800 0.043 0.000 2.596 110 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.304 110 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.304 110 G C 0.787 175.716 174.900 0.048 0.000 1.189 110 G CA 0.468 45.602 45.100 0.057 0.000 0.986 110 G HN 0.218 nan 8.290 nan 0.000 0.548 111 K N 1.562 121.981 120.400 0.032 0.000 2.525 111 K HA 0.102 4.421 4.320 -0.002 0.000 0.192 111 K C 0.956 177.575 176.600 0.031 0.000 1.029 111 K CA 0.755 57.059 56.287 0.028 0.000 1.029 111 K CB -0.169 32.343 32.500 0.019 0.000 0.814 111 K HN 0.437 nan 8.250 nan 0.000 0.503 112 T N 4.778 119.350 114.554 0.029 0.000 2.749 112 T HA 0.154 4.503 4.350 -0.002 0.000 0.295 112 T C -2.411 172.328 174.700 0.065 0.000 0.936 112 T CA -1.314 60.811 62.100 0.041 0.000 1.060 112 T CB 1.402 70.273 68.868 0.006 0.000 0.904 112 T HN 0.072 nan 8.240 nan 0.000 0.500 113 P HA 0.193 nan 4.420 nan 0.000 0.276 113 P C -0.095 177.308 177.300 0.172 0.000 1.235 113 P CA -0.734 62.441 63.100 0.125 0.000 0.772 113 P CB 0.683 32.455 31.700 0.121 0.000 0.871 114 L N 3.187 124.484 121.223 0.124 0.000 2.483 114 L HA 0.531 4.870 4.340 -0.002 0.000 0.276 114 L C 0.426 177.418 176.870 0.202 0.000 1.213 114 L CA 1.244 56.158 54.840 0.122 0.000 0.843 114 L CB -0.167 41.958 42.059 0.111 0.000 1.107 114 L HN 0.735 nan 8.230 nan 0.000 0.487 115 G N 3.434 112.325 108.800 0.151 0.000 2.411 115 G HA2 0.146 4.105 3.960 -0.002 0.000 0.295 115 G HA3 0.146 4.105 3.960 -0.002 0.000 0.295 115 G C -0.195 174.791 174.900 0.144 0.000 1.542 115 G CA -0.319 44.934 45.100 0.255 0.000 0.814 115 G HN 0.759 nan 8.290 nan 0.000 0.557 116 R N -0.297 120.325 120.500 0.203 0.000 2.105 116 R HA -0.170 4.168 4.340 -0.002 0.000 0.239 116 R C 2.343 178.721 176.300 0.129 0.000 1.135 116 R CA 2.587 58.792 56.100 0.177 0.000 0.967 116 R CB -0.511 29.864 30.300 0.126 0.000 0.861 116 R HN 0.786 nan 8.270 nan 0.000 0.442 117 Y N -0.819 119.511 120.300 0.050 0.000 2.298 117 Y HA -0.169 4.380 4.550 -0.001 0.000 0.287 117 Y C 1.533 177.404 175.900 -0.048 0.000 1.164 117 Y CA 0.942 59.045 58.100 0.005 0.000 1.229 117 Y CB -0.522 37.932 38.460 -0.010 0.000 0.977 117 Y HN 0.008 nan 8.280 nan 0.000 0.538 118 L N -1.014 119.686 121.223 -0.873 0.000 2.395 118 L HA 0.044 4.383 4.340 -0.002 0.000 0.218 118 L C -0.110 176.269 176.870 -0.818 0.000 1.130 118 L CA 0.277 54.555 54.840 -0.937 0.000 0.826 118 L CB -0.210 41.135 42.059 -1.190 0.000 0.941 118 L HN 0.119 nan 8.230 nan 0.000 0.451 119 F N -0.280 119.556 119.950 -0.191 0.000 2.319 119 F HA 0.159 4.685 4.527 -0.001 0.000 0.356 119 F C 1.478 177.234 175.800 -0.073 0.000 1.100 119 F CA -0.576 57.355 58.000 -0.115 0.000 1.220 119 F CB 0.490 39.430 39.000 -0.099 0.000 1.506 119 F HN -0.119 nan 8.300 nan 0.000 0.512 120 T N -3.615 110.952 114.554 0.021 0.000 3.085 120 T HA -0.084 4.265 4.350 -0.002 0.000 0.263 120 T C 1.358 176.081 174.700 0.038 0.000 1.127 120 T CA 0.951 63.067 62.100 0.027 0.000 1.103 120 T CB -0.104 68.762 68.868 -0.003 0.000 0.921 120 T HN 0.409 nan 8.240 nan 0.000 0.510 121 S N -0.162 115.568 115.700 0.051 0.000 2.664 121 S HA 0.467 4.935 4.470 -0.002 0.000 0.245 121 S C 0.036 174.665 174.600 0.049 0.000 1.019 121 S CA -0.750 57.474 58.200 0.039 0.000 0.996 121 S CB 0.175 63.390 63.200 0.025 0.000 0.878 121 S HN 0.184 nan 8.310 nan 0.000 0.493 122 S N 2.978 118.723 115.700 0.076 0.000 2.552 122 S HA 0.560 5.029 4.470 -0.002 0.000 0.314 122 S C -0.039 174.566 174.600 0.009 0.000 1.099 122 S CA -0.680 57.544 58.200 0.040 0.000 1.070 122 S CB 1.574 64.799 63.200 0.042 0.000 0.998 122 S HN 0.622 nan 8.310 nan 0.000 0.474 123 T N 1.308 115.853 114.554 -0.015 0.000 2.884 123 T HA 0.508 4.857 4.350 -0.002 0.000 0.298 123 T C -0.292 174.378 174.700 -0.050 0.000 0.998 123 T CA -0.594 61.494 62.100 -0.020 0.000 1.124 123 T CB 0.407 69.264 68.868 -0.019 0.000 0.931 123 T HN 0.335 nan 8.240 nan 0.000 0.531 124 L N 3.747 124.944 121.223 -0.043 0.000 2.313 124 L HA 0.692 5.030 4.340 -0.002 0.000 0.283 124 L C 0.134 176.975 176.870 -0.049 0.000 1.013 124 L CA 0.029 54.829 54.840 -0.065 0.000 0.816 124 L CB 1.557 43.583 42.059 -0.055 0.000 1.236 124 L HN 1.143 nan 8.230 nan 0.000 0.419 125 T N 2.004 116.523 114.554 -0.058 0.000 2.888 125 T HA 0.713 5.061 4.350 -0.002 0.000 0.288 125 T C -0.651 174.016 174.700 -0.056 0.000 1.063 125 T CA -0.968 61.106 62.100 -0.044 0.000 1.010 125 T CB 1.646 70.494 68.868 -0.033 0.000 1.214 125 T HN 0.744 nan 8.240 nan 0.000 0.533 126 R N 0.003 120.475 120.500 -0.046 0.000 2.533 126 R HA 0.408 4.747 4.340 -0.002 0.000 0.288 126 R C -0.689 175.595 176.300 -0.027 0.000 1.039 126 R CA -0.453 55.608 56.100 -0.065 0.000 0.909 126 R CB 1.542 31.799 30.300 -0.072 0.000 1.195 126 R HN 0.647 nan 8.270 nan 0.000 0.438 127 D N 3.187 123.571 120.400 -0.026 0.000 2.103 127 D HA 0.060 4.699 4.640 -0.002 0.000 0.199 127 D C 0.143 176.566 176.300 0.205 0.000 0.978 127 D CA 1.860 55.916 54.000 0.093 0.000 0.829 127 D CB 0.063 40.970 40.800 0.179 0.000 0.981 127 D HN 0.394 nan 8.370 nan 0.000 0.464 128 F N -1.604 118.336 119.950 -0.017 0.000 2.741 128 F HA 0.550 5.075 4.527 -0.004 0.000 0.311 128 F C -1.846 173.943 175.800 -0.018 0.000 1.149 128 F CA -1.634 56.356 58.000 -0.018 0.000 0.930 128 F CB 1.176 40.161 39.000 -0.024 0.000 1.312 128 F HN -0.240 nan 8.300 nan 0.000 0.450 129 I N 1.813 122.495 120.570 0.186 0.000 2.607 129 I HA 0.521 4.689 4.170 -0.002 0.000 0.290 129 I C -1.612 174.644 176.117 0.231 0.000 1.129 129 I CA -0.582 60.769 61.300 0.085 0.000 1.042 129 I CB 2.236 40.255 38.000 0.031 0.000 1.242 129 I HN 0.827 nan 8.210 nan 0.000 0.421 130 E N 7.483 127.816 120.200 0.222 0.000 2.288 130 E HA 0.588 4.937 4.350 -0.002 0.000 0.268 130 E C -1.457 175.296 176.600 0.255 0.000 0.885 130 E CA -0.944 55.581 56.400 0.208 0.000 0.767 130 E CB 2.403 32.195 29.700 0.153 0.000 1.220 130 E HN 0.330 nan 8.360 nan 0.000 0.427 131 I N 1.740 122.477 120.570 0.279 0.000 2.437 131 I HA 0.562 4.731 4.170 -0.002 0.000 0.298 131 I C 0.646 177.038 176.117 0.459 0.000 0.984 131 I CA -0.340 61.153 61.300 0.321 0.000 1.214 131 I CB 1.126 39.227 38.000 0.168 0.000 1.365 131 I HN 0.844 nan 8.210 nan 0.000 0.469 132 G N 5.842 114.921 108.800 0.465 0.000 3.105 132 G HA2 0.895 4.854 3.960 -0.002 0.000 0.277 132 G HA3 0.895 4.854 3.960 -0.002 0.000 0.277 132 G C -1.039 173.992 174.900 0.217 0.000 1.375 132 G CA -0.529 44.697 45.100 0.210 0.000 0.962 132 G HN 0.604 nan 8.290 nan 0.000 0.541 133 R N -0.062 120.419 120.500 -0.032 0.000 2.728 133 R HA 0.646 4.985 4.340 -0.002 0.000 0.274 133 R C -2.632 173.567 176.300 -0.168 0.000 1.032 133 R CA -0.744 55.275 56.100 -0.134 0.000 0.866 133 R CB 1.524 31.584 30.300 -0.401 0.000 1.263 133 R HN 0.618 nan 8.270 nan 0.000 0.475 134 D N 0.035 120.333 120.400 -0.170 0.000 2.747 134 D HA 0.336 4.975 4.640 -0.002 0.000 0.218 134 D C -0.381 175.840 176.300 -0.133 0.000 1.230 134 D CA 0.594 54.511 54.000 -0.138 0.000 0.774 134 D CB 1.910 42.649 40.800 -0.102 0.000 1.667 134 D HN 0.872 nan 8.370 nan 0.000 0.499 135 A N 1.789 124.533 122.820 -0.126 0.000 2.798 135 A HA -0.019 4.300 4.320 -0.002 0.000 0.282 135 A C 1.377 178.871 177.584 -0.150 0.000 1.464 135 A CA 2.398 54.365 52.037 -0.117 0.000 0.844 135 A CB -2.083 16.865 19.000 -0.086 0.000 1.006 135 A HN 1.869 nan 8.150 nan 0.000 0.577 136 G N -3.458 105.218 108.800 -0.206 0.000 2.176 136 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.232 136 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.232 136 G C 0.007 174.736 174.900 -0.284 0.000 0.986 136 G CA 0.315 45.270 45.100 -0.242 0.000 0.643 136 G HN 1.441 nan 8.290 nan 0.000 0.522 137 L N -0.748 120.337 121.223 -0.230 0.000 2.334 137 L HA 0.744 5.083 4.340 -0.002 0.000 0.273 137 L C 0.106 176.935 176.870 -0.070 0.000 1.013 137 L CA -1.358 53.445 54.840 -0.062 0.000 0.816 137 L CB 1.216 43.308 42.059 0.055 0.000 1.278 137 L HN 0.144 nan 8.230 nan 0.000 0.431 138 W N 0.568 122.033 121.300 0.274 0.000 2.381 138 W HA 0.662 5.321 4.660 -0.002 0.000 0.329 138 W C 0.546 177.219 176.519 0.257 0.000 1.157 138 W CA -0.160 57.280 57.345 0.159 0.000 1.240 138 W CB 1.780 31.241 29.460 0.000 0.000 1.199 138 W HN 0.515 nan 8.180 nan 0.000 0.579 139 G N 1.018 110.136 108.800 0.530 0.000 2.788 139 G HA2 0.868 4.827 3.960 -0.002 0.000 0.293 139 G HA3 0.868 4.827 3.960 -0.002 0.000 0.293 139 G C -1.567 173.619 174.900 0.477 0.000 1.392 139 G CA -1.247 44.148 45.100 0.491 0.000 0.810 139 G HN 0.563 nan 8.290 nan 0.000 0.508 140 R N -1.231 119.547 120.500 0.463 0.000 2.690 140 R HA 0.770 5.109 4.340 -0.002 0.000 0.269 140 R C -1.438 175.056 176.300 0.324 0.000 1.037 140 R CA -1.095 55.259 56.100 0.424 0.000 0.877 140 R CB 1.835 32.325 30.300 0.315 0.000 1.255 140 R HN 0.656 nan 8.270 nan 0.000 0.467 141 R N 1.059 121.659 120.500 0.166 0.000 2.673 141 R HA 0.570 4.909 4.340 -0.002 0.000 0.281 141 R C -1.633 174.587 176.300 -0.133 0.000 0.991 141 R CA -0.421 55.668 56.100 -0.019 0.000 0.896 141 R CB 2.321 32.473 30.300 -0.247 0.000 1.201 141 R HN 0.979 nan 8.270 nan 0.000 0.457 142 S N 2.327 117.865 115.700 -0.270 0.000 2.556 142 S HA 0.458 4.927 4.470 -0.002 0.000 0.271 142 S C -1.249 172.939 174.600 -0.687 0.000 1.135 142 S CA -1.107 56.730 58.200 -0.605 0.000 0.858 142 S CB 1.855 64.851 63.200 -0.339 0.000 1.114 142 S HN 0.711 nan 8.310 nan 0.000 0.468 143 R N 1.619 121.448 120.500 -1.119 0.000 2.246 143 R HA 0.651 4.990 4.340 -0.002 0.000 0.332 143 R C -1.229 174.870 176.300 -0.335 0.000 0.974 143 R CA -0.560 55.201 56.100 -0.566 0.000 0.837 143 R CB 0.245 30.323 30.300 -0.369 0.000 1.145 143 R HN 0.756 nan 8.270 nan 0.000 0.467 144 L N 3.750 124.850 121.223 -0.205 0.000 2.332 144 L HA 0.659 4.998 4.340 -0.002 0.000 0.269 144 L C 0.105 176.908 176.870 -0.112 0.000 1.016 144 L CA -1.187 53.564 54.840 -0.148 0.000 0.809 144 L CB 1.980 43.959 42.059 -0.135 0.000 1.280 144 L HN 0.558 nan 8.230 nan 0.000 0.447 145 R N 1.380 121.816 120.500 -0.105 0.000 2.686 145 R HA 0.709 5.048 4.340 -0.002 0.000 0.283 145 R C -1.571 174.647 176.300 -0.137 0.000 0.978 145 R CA -0.747 55.293 56.100 -0.101 0.000 0.897 145 R CB 2.381 32.643 30.300 -0.064 0.000 1.192 145 R HN 0.421 nan 8.270 nan 0.000 0.457 146 L N 1.487 122.607 121.223 -0.171 0.000 2.356 146 L HA 0.299 4.638 4.340 -0.002 0.000 0.277 146 L C 0.008 176.793 176.870 -0.141 0.000 0.996 146 L CA -0.375 54.334 54.840 -0.219 0.000 0.822 146 L CB 2.158 43.961 42.059 -0.428 0.000 1.256 146 L HN 0.788 nan 8.230 nan 0.000 0.413 147 S N 2.599 118.242 115.700 -0.094 0.000 3.581 147 S HA -0.228 4.240 4.470 -0.002 0.000 0.354 147 S C 1.204 175.774 174.600 -0.049 0.000 1.059 147 S CA 1.049 59.215 58.200 -0.057 0.000 1.060 147 S CB -1.182 61.990 63.200 -0.047 0.000 0.908 147 S HN 1.325 nan 8.310 nan 0.000 0.475 148 G N -0.203 108.566 108.800 -0.052 0.000 2.184 148 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.264 148 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.264 148 G C -0.151 174.726 174.900 -0.037 0.000 0.975 148 G CA 0.740 45.817 45.100 -0.038 0.000 0.642 148 G HN 0.658 nan 8.290 nan 0.000 0.536 149 K N 2.021 122.390 120.400 -0.053 0.000 2.211 149 K HA 0.443 4.762 4.320 -0.002 0.000 0.275 149 K C -2.199 174.373 176.600 -0.048 0.000 1.024 149 K CA -1.762 54.500 56.287 -0.043 0.000 0.887 149 K CB 2.080 34.551 32.500 -0.048 0.000 1.084 149 K HN 0.148 nan 8.250 nan 0.000 0.463 150 P HA 0.151 nan 4.420 nan 0.000 0.274 150 P C -0.956 176.342 177.300 -0.004 0.000 1.237 150 P CA -0.357 62.736 63.100 -0.012 0.000 0.793 150 P CB 0.637 32.352 31.700 0.024 0.000 0.977 151 L N -0.700 120.512 121.223 -0.018 0.000 2.545 151 L HA 0.638 4.976 4.340 -0.002 0.000 0.258 151 L C -1.522 175.334 176.870 -0.023 0.000 0.942 151 L CA -1.326 53.514 54.840 0.001 0.000 0.855 151 L CB 1.666 43.709 42.059 -0.027 0.000 1.374 151 L HN 0.090 nan 8.230 nan 0.000 0.411 152 L N 3.058 124.285 121.223 0.007 0.000 2.287 152 L HA 0.713 5.052 4.340 -0.002 0.000 0.287 152 L C -1.131 175.727 176.870 -0.020 0.000 1.022 152 L CA -0.431 54.393 54.840 -0.026 0.000 0.814 152 L CB 1.590 43.656 42.059 0.012 0.000 1.217 152 L HN 0.696 nan 8.230 nan 0.000 0.420 153 L N 4.690 125.881 121.223 -0.054 0.000 2.325 153 L HA 0.673 5.011 4.340 -0.002 0.000 0.281 153 L C -0.694 176.173 176.870 -0.005 0.000 1.004 153 L CA 0.252 55.079 54.840 -0.021 0.000 0.823 153 L CB 1.847 43.887 42.059 -0.032 0.000 1.236 153 L HN 0.629 nan 8.230 nan 0.000 0.415 154 T N 4.294 118.870 114.554 0.036 0.000 2.807 154 T HA 0.641 4.989 4.350 -0.002 0.000 0.279 154 T C -0.911 173.839 174.700 0.083 0.000 0.993 154 T CA -0.483 61.671 62.100 0.090 0.000 0.970 154 T CB 1.228 70.173 68.868 0.129 0.000 0.950 154 T HN 0.615 nan 8.240 nan 0.000 0.441 155 E N 1.744 122.013 120.200 0.114 0.000 2.292 155 E HA 0.573 4.922 4.350 -0.002 0.000 0.272 155 E C -1.475 175.188 176.600 0.106 0.000 0.881 155 E CA -0.900 55.522 56.400 0.037 0.000 0.754 155 E CB 2.483 32.152 29.700 -0.051 0.000 1.201 155 E HN 0.289 nan 8.360 nan 0.000 0.425 156 L N 3.037 124.280 121.223 0.034 0.000 2.356 156 L HA 0.521 4.860 4.340 -0.002 0.000 0.277 156 L C -1.750 175.165 176.870 0.075 0.000 0.996 156 L CA -0.376 54.553 54.840 0.149 0.000 0.822 156 L CB 0.613 42.748 42.059 0.127 0.000 1.256 156 L HN 0.423 nan 8.230 nan 0.000 0.413 157 F N 5.766 125.847 119.950 0.219 0.000 2.390 157 F HA 0.431 4.956 4.527 -0.003 0.000 0.361 157 F C 0.177 176.164 175.800 0.312 0.000 1.124 157 F CA -0.241 57.904 58.000 0.241 0.000 1.149 157 F CB 0.683 39.770 39.000 0.144 0.000 1.160 157 F HN 0.304 nan 8.300 nan 0.000 0.501 158 L N 5.762 127.182 121.223 0.328 0.000 2.439 158 L HA 0.225 4.564 4.340 -0.002 0.000 0.261 158 L C -1.289 175.655 176.870 0.124 0.000 1.153 158 L CA -1.683 53.266 54.840 0.182 0.000 0.808 158 L CB 0.502 42.643 42.059 0.136 0.000 1.126 158 L HN 0.361 nan 8.230 nan 0.000 0.460 159 P HA -0.205 nan 4.420 nan 0.000 0.216 159 P C 0.928 178.149 177.300 -0.132 0.000 1.150 159 P CA 1.431 64.369 63.100 -0.270 0.000 0.843 159 P CB 0.188 31.739 31.700 -0.248 0.000 0.787 160 A N -0.749 122.006 122.820 -0.108 0.000 2.235 160 A HA 0.072 4.391 4.320 -0.002 0.000 0.208 160 A C 1.180 178.334 177.584 -0.717 0.000 1.172 160 A CA 0.340 52.266 52.037 -0.185 0.000 0.786 160 A CB -1.106 17.926 19.000 0.055 0.000 0.804 160 A HN 0.323 nan 8.150 nan 0.000 0.479 161 S N -0.055 115.171 115.700 -0.790 0.000 2.593 161 S HA 0.307 4.776 4.470 -0.002 0.000 0.269 161 S C -1.404 172.614 174.600 -0.970 0.000 1.334 161 S CA -0.708 56.658 58.200 -1.390 0.000 1.015 161 S CB 0.686 63.540 63.200 -0.575 0.000 0.912 161 S HN 0.195 nan 8.310 nan 0.000 0.541 162 P HA 0.009 nan 4.420 nan 0.000 0.239 162 P C 1.183 178.044 177.300 -0.732 0.000 1.184 162 P CA 0.143 62.823 63.100 -0.700 0.000 0.760 162 P CB -0.049 31.396 31.700 -0.425 0.000 0.884 163 L N -1.492 119.121 121.223 -1.017 0.000 2.376 163 L HA 0.060 4.399 4.340 -0.002 0.000 0.219 163 L C 0.766 177.167 176.870 -0.783 0.000 1.133 163 L CA 1.004 55.162 54.840 -1.136 0.000 0.816 163 L CB -0.740 40.491 42.059 -1.379 0.000 0.933 163 L HN -0.148 nan 8.230 nan 0.000 0.449 164 Y N 0.000 120.132 120.300 -0.280 0.000 2.660 164 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 164 Y CA 0.000 58.012 58.100 -0.147 0.000 1.940 164 Y CB 0.000 38.388 38.460 -0.121 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758