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 1fw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG 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 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 H N 3.440 122.507 119.070 -0.004 0.000 2.472 2 H HA 0.600 5.124 4.556 -0.053 0.000 0.335 2 H C -2.274 173.056 175.328 0.004 0.000 1.136 2 H CA -1.597 54.451 56.048 0.001 0.000 1.264 2 H CB 1.885 31.649 29.762 0.004 0.000 1.486 2 H HN 0.158 nan 8.280 nan 0.000 0.517 3 P HA -0.198 nan 4.420 nan 0.000 0.217 3 P C 0.745 178.084 177.300 0.065 0.000 1.148 3 P CA 2.052 65.078 63.100 -0.123 0.000 0.828 3 P CB 0.091 31.656 31.700 -0.225 0.000 0.783 4 A N -0.857 122.154 122.820 0.318 0.000 1.969 4 A HA -0.130 4.158 4.320 -0.054 0.000 0.218 4 A C 2.034 179.714 177.584 0.160 0.000 1.169 4 A CA 1.194 53.380 52.037 0.248 0.000 0.635 4 A CB -1.334 17.823 19.000 0.263 0.000 0.810 4 A HN 0.070 nan 8.150 nan 0.000 0.445 5 L N -0.284 121.041 121.223 0.170 0.000 2.109 5 L HA -0.088 4.219 4.340 -0.054 0.000 0.207 5 L C 2.587 179.504 176.870 0.078 0.000 1.086 5 L CA 2.169 57.069 54.840 0.100 0.000 0.760 5 L CB -1.938 40.169 42.059 0.081 0.000 0.910 5 L HN 0.357 nan 8.230 nan 0.000 0.437 6 T N -0.844 113.750 114.554 0.067 0.000 2.746 6 T HA -0.255 4.063 4.350 -0.054 0.000 0.267 6 T C 1.838 176.564 174.700 0.043 0.000 1.039 6 T CA 1.409 63.534 62.100 0.041 0.000 1.142 6 T CB -0.054 68.824 68.868 0.017 0.000 0.866 6 T HN 0.324 nan 8.240 nan 0.000 0.444 7 Q N 0.546 120.374 119.800 0.046 0.000 2.050 7 Q HA -0.086 4.222 4.340 -0.054 0.000 0.202 7 Q C 2.375 178.411 176.000 0.061 0.000 0.980 7 Q CA 1.279 57.105 55.803 0.037 0.000 0.840 7 Q CB -0.359 28.399 28.738 0.034 0.000 0.898 7 Q HN 0.545 nan 8.270 nan 0.000 0.424 8 L N 0.435 121.716 121.223 0.096 0.000 2.043 8 L HA -0.259 4.049 4.340 -0.054 0.000 0.212 8 L C 2.388 179.383 176.870 0.209 0.000 1.075 8 L CA 1.678 56.611 54.840 0.154 0.000 0.752 8 L CB -0.151 41.988 42.059 0.133 0.000 0.891 8 L HN 0.192 nan 8.230 nan 0.000 0.432 9 R N -0.469 120.116 120.500 0.143 0.000 2.148 9 R HA -0.022 4.286 4.340 -0.054 0.000 0.223 9 R C 2.023 178.413 176.300 0.149 0.000 1.088 9 R CA 0.994 57.184 56.100 0.150 0.000 0.985 9 R CB -0.267 30.082 30.300 0.082 0.000 0.880 9 R HN 0.519 nan 8.270 nan 0.000 0.451 10 A N 0.496 123.367 122.820 0.084 0.000 2.238 10 A HA 0.112 4.399 4.320 -0.054 0.000 0.210 10 A C 0.470 178.035 177.584 -0.031 0.000 1.179 10 A CA -0.207 51.850 52.037 0.035 0.000 0.827 10 A CB 0.081 19.087 19.000 0.011 0.000 0.856 10 A HN 0.040 nan 8.150 nan 0.000 0.488 11 L N 0.828 121.990 121.223 -0.102 0.000 2.516 11 L HA 0.042 4.350 4.340 -0.054 0.000 0.288 11 L C 0.344 176.964 176.870 -0.417 0.000 1.246 11 L CA 0.628 55.255 54.840 -0.355 0.000 0.844 11 L CB 0.261 41.893 42.059 -0.712 0.000 1.106 11 L HN 0.206 nan 8.230 nan 0.000 0.509 12 R N 3.637 123.938 120.500 -0.332 0.000 2.230 12 R HA 0.245 4.553 4.340 -0.054 0.000 0.337 12 R C -1.141 175.043 176.300 -0.194 0.000 1.063 12 R CA -0.381 55.614 56.100 -0.173 0.000 0.935 12 R CB -0.307 29.947 30.300 -0.077 0.000 1.121 12 R HN 0.363 nan 8.270 nan 0.000 0.486 13 Y N 0.600 120.941 120.300 0.067 0.000 2.299 13 Y HA 0.279 4.829 4.550 0.001 0.000 0.326 13 Y C 1.248 177.185 175.900 0.062 0.000 1.164 13 Y CA 0.230 58.382 58.100 0.087 0.000 1.234 13 Y CB 1.337 39.858 38.460 0.102 0.000 1.219 13 Y HN 0.577 nan 8.280 nan 0.000 0.497 14 S N 0.699 116.538 115.700 0.232 0.000 2.656 14 S HA 0.418 4.855 4.470 -0.054 0.000 0.273 14 S C -0.317 174.363 174.600 0.133 0.000 1.168 14 S CA -1.225 57.054 58.200 0.131 0.000 0.817 14 S CB 1.673 64.922 63.200 0.082 0.000 1.146 14 S HN 0.656 nan 8.310 nan 0.000 0.475 15 K N 0.022 120.466 120.400 0.074 0.000 2.525 15 K HA 0.127 4.415 4.320 -0.054 0.000 0.192 15 K C 0.035 176.683 176.600 0.079 0.000 1.029 15 K CA 0.255 56.589 56.287 0.079 0.000 1.029 15 K CB -0.117 32.403 32.500 0.034 0.000 0.814 15 K HN 0.588 nan 8.250 nan 0.000 0.503 16 E N 1.647 121.896 120.200 0.080 0.000 2.299 16 E HA 0.083 4.401 4.350 -0.054 0.000 0.272 16 E C -0.890 175.759 176.600 0.081 0.000 1.043 16 E CA 0.016 56.459 56.400 0.072 0.000 0.895 16 E CB 0.380 30.125 29.700 0.074 0.000 1.011 16 E HN 0.072 nan 8.360 nan 0.000 0.432 17 I N 8.082 128.683 120.570 0.053 0.000 2.312 17 I HA 0.281 4.419 4.170 -0.054 0.000 0.290 17 I C -1.719 174.404 176.117 0.009 0.000 1.008 17 I CA -2.077 59.236 61.300 0.022 0.000 1.226 17 I CB 1.057 39.060 38.000 0.004 0.000 1.371 17 I HN 0.531 nan 8.210 nan 0.000 0.468 18 P HA 0.138 nan 4.420 nan 0.000 0.272 18 P C -0.513 176.776 177.300 -0.018 0.000 1.240 18 P CA -0.591 62.523 63.100 0.023 0.000 0.791 18 P CB 0.815 32.570 31.700 0.092 0.000 0.978 19 A N 2.263 125.089 122.820 0.008 0.000 3.037 19 A HA 0.328 4.616 4.320 -0.054 0.000 0.272 19 A C 0.567 178.145 177.584 -0.010 0.000 1.723 19 A CA -0.326 51.709 52.037 -0.004 0.000 1.413 19 A CB -1.527 17.479 19.000 0.011 0.000 1.112 19 A HN 0.408 nan 8.150 nan 0.000 0.606 20 L N 0.285 121.476 121.223 -0.053 0.000 2.431 20 L HA 0.314 4.622 4.340 -0.054 0.000 0.260 20 L C 0.892 177.729 176.870 -0.054 0.000 1.098 20 L CA -1.061 53.739 54.840 -0.067 0.000 0.800 20 L CB 0.428 42.370 42.059 -0.194 0.000 1.210 20 L HN 0.490 nan 8.230 nan 0.000 0.465 21 D N 0.787 121.163 120.400 -0.039 0.000 2.506 21 D HA -0.024 4.583 4.640 -0.054 0.000 0.234 21 D C -1.803 174.469 176.300 -0.046 0.000 1.143 21 D CA -0.956 53.027 54.000 -0.028 0.000 0.871 21 D CB 1.667 42.460 40.800 -0.011 0.000 1.190 21 D HN 0.220 nan 8.370 nan 0.000 0.459 22 P HA -0.171 nan 4.420 nan 0.000 0.216 22 P C 1.241 178.506 177.300 -0.059 0.000 1.153 22 P CA 1.433 64.503 63.100 -0.050 0.000 0.858 22 P CB 0.193 31.869 31.700 -0.041 0.000 0.789 23 Q N -1.270 118.505 119.800 -0.042 0.000 2.124 23 Q HA -0.162 4.146 4.340 -0.054 0.000 0.202 23 Q C 2.096 178.109 176.000 0.022 0.000 0.977 23 Q CA 1.072 56.852 55.803 -0.039 0.000 0.850 23 Q CB -0.813 27.933 28.738 0.012 0.000 0.901 23 Q HN 0.217 nan 8.270 nan 0.000 0.429 24 L N 0.668 121.900 121.223 0.014 0.000 2.056 24 L HA -0.130 4.177 4.340 -0.054 0.000 0.207 24 L C 1.999 178.799 176.870 -0.117 0.000 1.078 24 L CA 1.406 56.224 54.840 -0.036 0.000 0.749 24 L CB -0.432 41.520 42.059 -0.179 0.000 0.901 24 L HN 0.159 nan 8.230 nan 0.000 0.433 25 L N -0.675 120.470 121.223 -0.129 0.000 2.046 25 L HA -0.228 4.080 4.340 -0.054 0.000 0.208 25 L C 2.225 179.039 176.870 -0.094 0.000 1.077 25 L CA 1.359 56.121 54.840 -0.131 0.000 0.747 25 L CB -0.816 41.183 42.059 -0.100 0.000 0.896 25 L HN 0.288 nan 8.230 nan 0.000 0.432 26 D N -0.793 119.547 120.400 -0.100 0.000 2.117 26 D HA -0.201 4.407 4.640 -0.054 0.000 0.197 26 D C 1.907 178.131 176.300 -0.128 0.000 0.987 26 D CA 1.230 55.147 54.000 -0.138 0.000 0.829 26 D CB -0.215 40.460 40.800 -0.208 0.000 0.961 26 D HN 0.334 nan 8.370 nan 0.000 0.460 27 W N 0.989 122.195 121.300 -0.157 0.000 2.354 27 W HA -0.064 4.556 4.660 -0.067 0.000 0.315 27 W C 2.412 178.815 176.519 -0.194 0.000 1.206 27 W CA 0.460 57.698 57.345 -0.179 0.000 1.290 27 W CB -0.474 28.802 29.460 -0.306 0.000 1.152 27 W HN -0.049 nan 8.180 nan 0.000 0.489 28 L N -0.275 120.942 121.223 -0.011 0.000 2.141 28 L HA -0.166 4.141 4.340 -0.054 0.000 0.209 28 L C 1.879 178.763 176.870 0.024 0.000 1.094 28 L CA 0.914 55.720 54.840 -0.057 0.000 0.763 28 L CB -0.673 41.265 42.059 -0.201 0.000 0.908 28 L HN 0.071 nan 8.230 nan 0.000 0.437 29 L N -0.421 120.800 121.223 -0.004 0.000 2.592 29 L HA 0.073 4.381 4.340 -0.054 0.000 0.227 29 L C 0.626 177.501 176.870 0.008 0.000 1.127 29 L CA -0.580 54.261 54.840 0.002 0.000 0.884 29 L CB 0.053 42.099 42.059 -0.022 0.000 1.065 29 L HN 0.137 nan 8.230 nan 0.000 0.457 30 L N 1.368 122.602 121.223 0.019 0.000 2.615 30 L HA -0.131 4.177 4.340 -0.054 0.000 0.284 30 L C 0.864 177.743 176.870 0.016 0.000 1.237 30 L CA 0.893 55.738 54.840 0.008 0.000 0.905 30 L CB -0.003 42.074 42.059 0.031 0.000 1.149 30 L HN 0.116 nan 8.230 nan 0.000 0.499 31 E N 3.747 123.946 120.200 -0.001 0.000 2.232 31 E HA 0.154 4.472 4.350 -0.054 0.000 0.296 31 E C -0.919 175.685 176.600 0.005 0.000 1.372 31 E CA -0.027 56.371 56.400 -0.004 0.000 1.527 31 E CB -0.008 29.685 29.700 -0.013 0.000 1.424 31 E HN 0.608 nan 8.360 nan 0.000 0.485 32 D N -0.778 119.633 120.400 0.018 0.000 2.764 32 D HA 0.020 4.628 4.640 -0.054 0.000 0.293 32 D C -0.501 175.822 176.300 0.038 0.000 1.287 32 D CA -0.362 53.659 54.000 0.034 0.000 0.768 32 D CB 0.896 41.724 40.800 0.048 0.000 1.288 32 D HN 0.181 nan 8.370 nan 0.000 0.426 33 S N -0.075 115.654 115.700 0.048 0.000 2.626 33 S HA 0.178 4.616 4.470 -0.054 0.000 0.257 33 S C 1.370 175.964 174.600 -0.010 0.000 1.288 33 S CA -0.391 57.824 58.200 0.026 0.000 0.980 33 S CB 0.461 63.693 63.200 0.053 0.000 0.975 33 S HN 0.478 nan 8.310 nan 0.000 0.577 34 M N 0.560 120.087 119.600 -0.123 0.000 2.561 34 M HA 0.041 4.489 4.480 -0.054 0.000 0.238 34 M C 1.840 177.937 176.300 -0.339 0.000 1.131 34 M CA 0.416 55.502 55.300 -0.356 0.000 1.046 34 M CB -1.895 30.126 32.600 -0.966 0.000 1.532 34 M HN 0.793 nan 8.290 nan 0.000 0.497 35 T N 1.235 115.731 114.554 -0.097 0.000 2.597 35 T HA -0.165 4.153 4.350 -0.054 0.000 0.267 35 T C 1.957 176.673 174.700 0.027 0.000 1.053 35 T CA 1.422 63.530 62.100 0.015 0.000 1.165 35 T CB -0.004 68.922 68.868 0.097 0.000 0.863 35 T HN 0.228 nan 8.240 nan 0.000 0.427 36 K N 0.611 121.002 120.400 -0.016 0.000 2.155 36 K HA 0.149 4.437 4.320 -0.054 0.000 0.203 36 K C 2.447 179.086 176.600 0.064 0.000 1.052 36 K CA 0.576 56.840 56.287 -0.038 0.000 0.948 36 K CB -0.220 32.222 32.500 -0.097 0.000 0.728 36 K HN 0.132 nan 8.250 nan 0.000 0.448 37 R N 0.149 120.708 120.500 0.098 0.000 2.115 37 R HA -0.002 4.306 4.340 -0.054 0.000 0.230 37 R C 2.143 178.740 176.300 0.496 0.000 1.111 37 R CA 0.801 57.006 56.100 0.175 0.000 0.976 37 R CB -0.386 29.966 30.300 0.088 0.000 0.870 37 R HN 0.152 nan 8.270 nan 0.000 0.445 38 F N 1.438 121.616 119.950 0.379 0.000 2.186 38 F HA -0.061 4.444 4.527 -0.038 0.000 0.299 38 F C 2.172 178.113 175.800 0.235 0.000 1.090 38 F CA 0.680 58.951 58.000 0.453 0.000 1.307 38 F CB -0.747 38.486 39.000 0.387 0.000 1.019 38 F HN 0.097 nan 8.300 nan 0.000 0.489 39 E N -0.187 120.190 120.200 0.294 0.000 2.118 39 E HA -0.250 4.068 4.350 -0.054 0.000 0.195 39 E C 1.908 178.585 176.600 0.129 0.000 0.992 39 E CA 1.120 57.596 56.400 0.127 0.000 0.804 39 E CB -0.316 29.403 29.700 0.032 0.000 0.741 39 E HN 0.504 nan 8.360 nan 0.000 0.458 40 Q N 0.147 120.043 119.800 0.159 0.000 2.500 40 Q HA -0.102 4.206 4.340 -0.054 0.000 0.213 40 Q C 1.460 177.559 176.000 0.166 0.000 0.974 40 Q CA 0.525 56.402 55.803 0.124 0.000 0.918 40 Q CB 0.249 29.038 28.738 0.085 0.000 0.980 40 Q HN 0.146 nan 8.270 nan 0.000 0.505 41 Q N -0.719 119.235 119.800 0.258 0.000 2.444 41 Q HA 0.080 4.388 4.340 -0.054 0.000 0.206 41 Q C 0.530 176.639 176.000 0.181 0.000 0.948 41 Q CA 0.696 56.666 55.803 0.279 0.000 0.946 41 Q CB 0.753 29.774 28.738 0.471 0.000 1.027 41 Q HN 0.467 nan 8.270 nan 0.000 0.513 42 G N 1.530 110.401 108.800 0.120 0.000 2.303 42 G HA2 -0.185 3.742 3.960 -0.054 0.000 0.260 42 G HA3 -0.185 3.742 3.960 -0.054 0.000 0.260 42 G C -0.300 174.620 174.900 0.034 0.000 1.106 42 G CA -0.090 45.050 45.100 0.067 0.000 0.900 42 G HN 0.045 nan 8.290 nan 0.000 0.495 43 K N -0.341 120.066 120.400 0.012 0.000 2.477 43 K HA 0.637 4.925 4.320 -0.054 0.000 0.255 43 K C -0.402 176.156 176.600 -0.070 0.000 0.952 43 K CA -0.703 55.542 56.287 -0.069 0.000 0.826 43 K CB 1.757 34.135 32.500 -0.204 0.000 1.331 43 K HN 0.078 nan 8.250 nan 0.000 0.437 44 T N 1.300 115.796 114.554 -0.097 0.000 2.743 44 T HA 0.287 4.605 4.350 -0.054 0.000 0.293 44 T C -0.084 174.553 174.700 -0.105 0.000 0.945 44 T CA -0.448 61.606 62.100 -0.078 0.000 1.030 44 T CB 0.753 69.583 68.868 -0.064 0.000 0.912 44 T HN 0.128 nan 8.240 nan 0.000 0.483 45 V N 4.538 124.415 119.914 -0.062 0.000 2.439 45 V HA 0.642 4.730 4.120 -0.054 0.000 0.282 45 V C 0.320 176.402 176.094 -0.019 0.000 1.039 45 V CA -0.510 61.767 62.300 -0.038 0.000 0.913 45 V CB 1.379 33.227 31.823 0.041 0.000 0.983 45 V HN 1.068 nan 8.190 nan 0.000 0.460 46 S N 3.956 119.642 115.700 -0.024 0.000 2.627 46 S HA 0.824 5.262 4.470 -0.054 0.000 0.283 46 S C -1.106 173.499 174.600 0.007 0.000 1.127 46 S CA -0.799 57.396 58.200 -0.009 0.000 0.863 46 S CB 2.059 65.242 63.200 -0.028 0.000 1.121 46 S HN 0.347 nan 8.310 nan 0.000 0.479 47 V N 1.631 121.553 119.914 0.015 0.000 2.459 47 V HA 0.564 4.652 4.120 -0.054 0.000 0.295 47 V C -0.222 175.874 176.094 0.003 0.000 1.029 47 V CA -0.409 61.902 62.300 0.018 0.000 0.874 47 V CB 1.761 33.604 31.823 0.034 0.000 0.985 47 V HN 1.044 nan 8.190 nan 0.000 0.438 48 T N 6.158 120.707 114.554 -0.009 0.000 2.756 48 T HA 0.396 4.714 4.350 -0.054 0.000 0.290 48 T C -0.164 174.524 174.700 -0.020 0.000 0.985 48 T CA -0.276 61.812 62.100 -0.020 0.000 0.955 48 T CB 0.881 69.723 68.868 -0.043 0.000 0.930 48 T HN 0.546 nan 8.240 nan 0.000 0.451 49 M N 5.408 125.003 119.600 -0.008 0.000 2.143 49 M HA 0.314 4.762 4.480 -0.054 0.000 0.348 49 M C 0.216 176.506 176.300 -0.017 0.000 1.375 49 M CA -0.678 54.619 55.300 -0.006 0.000 1.124 49 M CB -0.180 32.424 32.600 0.008 0.000 1.669 49 M HN 0.460 nan 8.290 nan 0.000 0.469 50 I N 3.849 124.404 120.570 -0.026 0.000 2.810 50 I HA 0.163 4.301 4.170 -0.054 0.000 0.262 50 I C 0.454 176.555 176.117 -0.027 0.000 1.131 50 I CA 0.866 62.154 61.300 -0.020 0.000 1.453 50 I CB -0.549 37.438 38.000 -0.021 0.000 1.161 50 I HN 0.774 nan 8.210 nan 0.000 0.444 51 R N 0.655 121.123 120.500 -0.053 0.000 2.604 51 R HA 0.626 4.934 4.340 -0.054 0.000 0.261 51 R C -1.188 175.015 176.300 -0.163 0.000 1.080 51 R CA -0.628 55.417 56.100 -0.092 0.000 0.917 51 R CB 2.015 32.261 30.300 -0.090 0.000 1.252 51 R HN -0.083 nan 8.270 nan 0.000 0.456 52 E N 0.933 120.990 120.200 -0.238 0.000 2.335 52 E HA 0.599 4.916 4.350 -0.054 0.000 0.280 52 E C -1.220 174.945 176.600 -0.724 0.000 0.918 52 E CA -0.712 55.406 56.400 -0.470 0.000 0.765 52 E CB 2.445 32.020 29.700 -0.209 0.000 1.218 52 E HN 0.955 nan 8.360 nan 0.000 0.425 53 G N 1.742 109.700 108.800 -1.402 0.000 2.321 53 G HA2 0.199 4.127 3.960 -0.054 0.000 0.298 53 G HA3 0.199 4.127 3.960 -0.054 0.000 0.298 53 G C -1.628 172.657 174.900 -1.025 0.000 1.385 53 G CA -1.046 43.324 45.100 -1.217 0.000 0.856 53 G HN 0.321 nan 8.290 nan 0.000 0.584 54 F N 0.413 120.224 119.950 -0.231 0.000 2.443 54 F HA 0.530 5.028 4.527 -0.049 0.000 0.353 54 F C 1.205 176.999 175.800 -0.009 0.000 1.101 54 F CA 0.126 58.148 58.000 0.037 0.000 1.226 54 F CB 1.629 40.737 39.000 0.180 0.000 1.140 54 F HN 0.447 nan 8.300 nan 0.000 0.557 55 V N -0.194 119.875 119.914 0.259 0.000 3.160 55 V HA 0.617 4.705 4.120 -0.054 0.000 0.310 55 V C -0.703 175.539 176.094 0.246 0.000 1.181 55 V CA -1.089 61.312 62.300 0.168 0.000 1.047 55 V CB 1.857 33.720 31.823 0.067 0.000 1.068 55 V HN 0.720 nan 8.190 nan 0.000 0.441 56 E N -0.067 120.237 120.200 0.173 0.000 2.267 56 E HA 0.358 4.675 4.350 -0.054 0.000 0.258 56 E C 0.549 177.252 176.600 0.172 0.000 1.074 56 E CA -0.653 55.862 56.400 0.192 0.000 0.915 56 E CB 1.384 31.151 29.700 0.110 0.000 1.186 56 E HN 0.733 nan 8.360 nan 0.000 0.439 57 Q N 0.716 120.623 119.800 0.179 0.000 2.197 57 Q HA -0.216 4.092 4.340 -0.054 0.000 0.207 57 Q C 1.532 177.528 176.000 -0.006 0.000 0.984 57 Q CA 1.622 57.462 55.803 0.060 0.000 0.869 57 Q CB -0.274 28.524 28.738 0.100 0.000 0.906 57 Q HN 0.440 nan 8.270 nan 0.000 0.426 58 N N 0.438 119.152 118.700 0.024 0.000 2.519 58 N HA -0.181 4.527 4.740 -0.054 0.000 0.186 58 N C 0.727 176.232 175.510 -0.008 0.000 1.062 58 N CA 1.100 54.155 53.050 0.007 0.000 0.910 58 N CB -0.106 38.392 38.487 0.018 0.000 0.958 58 N HN 0.334 nan 8.380 nan 0.000 0.445 59 E N -0.280 119.911 120.200 -0.015 0.000 2.481 59 E HA 0.169 4.487 4.350 -0.054 0.000 0.198 59 E C 0.250 176.815 176.600 -0.059 0.000 1.027 59 E CA -0.020 56.364 56.400 -0.027 0.000 0.900 59 E CB 0.216 29.906 29.700 -0.017 0.000 0.993 59 E HN 0.660 nan 8.360 nan 0.000 0.482 60 I N -2.615 117.896 120.570 -0.099 0.000 2.998 60 I HA 0.293 4.431 4.170 -0.054 0.000 0.338 60 I C -2.096 173.953 176.117 -0.113 0.000 1.413 60 I CA -1.783 59.432 61.300 -0.141 0.000 0.880 60 I CB 0.774 38.601 38.000 -0.288 0.000 2.051 60 I HN -0.237 nan 8.210 nan 0.000 0.561 61 P HA -0.151 nan 4.420 nan 0.000 0.216 61 P C 0.996 178.281 177.300 -0.025 0.000 1.150 61 P CA 1.594 64.672 63.100 -0.037 0.000 0.837 61 P CB 0.456 32.146 31.700 -0.016 0.000 0.786 62 E N 0.327 120.517 120.200 -0.015 0.000 2.107 62 E HA -0.145 4.173 4.350 -0.054 0.000 0.191 62 E C 1.960 178.555 176.600 -0.008 0.000 0.982 62 E CA 1.183 57.588 56.400 0.009 0.000 0.809 62 E CB -0.612 29.109 29.700 0.035 0.000 0.756 62 E HN 0.365 nan 8.360 nan 0.000 0.459 63 E N -0.086 120.087 120.200 -0.046 0.000 2.318 63 E HA -0.006 4.312 4.350 -0.054 0.000 0.193 63 E C 1.619 178.181 176.600 -0.063 0.000 0.998 63 E CA -0.001 56.368 56.400 -0.051 0.000 0.859 63 E CB -0.022 29.627 29.700 -0.085 0.000 0.812 63 E HN 0.053 nan 8.360 nan 0.000 0.492 64 L N 1.272 122.432 121.223 -0.104 0.000 2.042 64 L HA -0.104 4.204 4.340 -0.054 0.000 0.210 64 L C -1.006 175.857 176.870 -0.011 0.000 1.076 64 L CA 1.919 56.703 54.840 -0.093 0.000 0.749 64 L CB -0.868 41.133 42.059 -0.097 0.000 0.893 64 L HN 0.082 nan 8.230 nan 0.000 0.432 65 P HA -0.090 nan 4.420 nan 0.000 0.226 65 P C 1.375 178.698 177.300 0.037 0.000 1.153 65 P CA 1.259 64.369 63.100 0.017 0.000 0.777 65 P CB 0.030 31.735 31.700 0.008 0.000 0.794 66 L N -2.749 118.509 121.223 0.058 0.000 2.640 66 L HA 0.237 4.544 4.340 -0.054 0.000 0.230 66 L C 0.773 177.719 176.870 0.126 0.000 1.123 66 L CA 0.042 54.954 54.840 0.121 0.000 0.900 66 L CB -0.009 42.165 42.059 0.192 0.000 1.146 66 L HN -0.062 nan 8.230 nan 0.000 0.484 67 L N -1.078 120.203 121.223 0.097 0.000 2.303 67 L HA 0.554 4.861 4.340 -0.054 0.000 0.256 67 L C -2.394 174.561 176.870 0.143 0.000 1.034 67 L CA -2.023 52.894 54.840 0.127 0.000 0.832 67 L CB 2.026 44.180 42.059 0.160 0.000 1.403 67 L HN -0.277 nan 8.230 nan 0.000 0.419 68 P HA 0.064 nan 4.420 nan 0.000 0.269 68 P C -1.418 176.002 177.300 0.200 0.000 1.215 68 P CA -0.302 62.876 63.100 0.130 0.000 0.780 68 P CB 0.302 32.056 31.700 0.091 0.000 0.898 69 K N 3.388 123.878 120.400 0.149 0.000 2.267 69 K HA 0.236 4.524 4.320 -0.054 0.000 0.282 69 K C 0.572 177.248 176.600 0.127 0.000 1.078 69 K CA -0.031 56.362 56.287 0.177 0.000 0.903 69 K CB 0.634 33.199 32.500 0.107 0.000 1.111 69 K HN 0.636 nan 8.250 nan 0.000 0.475 70 E N 0.120 120.404 120.200 0.140 0.000 2.442 70 E HA 0.338 4.656 4.350 -0.054 0.000 0.271 70 E C -0.126 176.452 176.600 -0.037 0.000 1.002 70 E CA -0.849 55.537 56.400 -0.023 0.000 0.864 70 E CB 0.597 30.215 29.700 -0.137 0.000 1.573 70 E HN 0.055 nan 8.360 nan 0.000 0.456 71 S N -0.766 114.882 115.700 -0.087 0.000 2.406 71 S HA 0.081 4.519 4.470 -0.054 0.000 0.228 71 S C 0.315 174.894 174.600 -0.035 0.000 1.020 71 S CA 0.694 58.873 58.200 -0.035 0.000 0.965 71 S CB -0.115 63.057 63.200 -0.046 0.000 0.798 71 S HN 0.238 nan 8.310 nan 0.000 0.488 72 R N -0.457 119.919 120.500 -0.207 0.000 2.740 72 R HA 0.547 4.855 4.340 -0.054 0.000 0.273 72 R C -1.920 174.179 176.300 -0.335 0.000 0.998 72 R CA -0.518 55.527 56.100 -0.091 0.000 0.900 72 R CB 1.246 31.501 30.300 -0.074 0.000 1.223 72 R HN 0.145 nan 8.270 nan 0.000 0.466 73 Y N -0.446 120.016 120.300 0.271 0.000 2.534 73 Y HA 0.341 4.859 4.550 -0.054 0.000 0.345 73 Y C -0.398 175.736 175.900 0.389 0.000 1.031 73 Y CA -0.836 57.436 58.100 0.286 0.000 1.022 73 Y CB 2.074 40.623 38.460 0.149 0.000 1.292 73 Y HN 0.479 nan 8.280 nan 0.000 0.459 74 W N 5.663 127.100 121.300 0.228 0.000 2.335 74 W HA 0.509 5.128 4.660 -0.068 0.000 0.306 74 W C -1.708 174.815 176.519 0.006 0.000 1.216 74 W CA -0.695 56.612 57.345 -0.064 0.000 1.237 74 W CB 1.197 30.529 29.460 -0.212 0.000 1.243 74 W HN 0.525 nan 8.180 nan 0.000 0.493 75 L N 7.760 128.724 121.223 -0.432 0.000 2.313 75 L HA 0.504 4.811 4.340 -0.054 0.000 0.283 75 L C -0.700 175.875 176.870 -0.492 0.000 1.013 75 L CA -0.579 54.077 54.840 -0.308 0.000 0.816 75 L CB 1.431 43.364 42.059 -0.210 0.000 1.236 75 L HN 0.529 nan 8.230 nan 0.000 0.419 76 R N 4.298 124.665 120.500 -0.222 0.000 2.502 76 R HA 0.522 4.830 4.340 -0.054 0.000 0.300 76 R C -1.340 174.923 176.300 -0.061 0.000 0.984 76 R CA -0.398 55.621 56.100 -0.135 0.000 0.882 76 R CB 1.260 31.602 30.300 0.070 0.000 1.180 76 R HN 0.778 nan 8.270 nan 0.000 0.444 77 E N 5.336 125.497 120.200 -0.066 0.000 2.210 77 E HA 0.380 4.698 4.350 -0.054 0.000 0.266 77 E C -0.713 175.871 176.600 -0.026 0.000 0.883 77 E CA -0.871 55.508 56.400 -0.035 0.000 0.761 77 E CB 2.079 31.758 29.700 -0.034 0.000 1.156 77 E HN 0.565 nan 8.360 nan 0.000 0.412 78 I N -0.959 119.600 120.570 -0.018 0.000 3.074 78 I HA 0.514 4.652 4.170 -0.054 0.000 0.310 78 I C -1.491 174.603 176.117 -0.038 0.000 1.153 78 I CA -1.066 60.222 61.300 -0.020 0.000 0.993 78 I CB 1.417 39.422 38.000 0.008 0.000 1.237 78 I HN 0.349 nan 8.210 nan 0.000 0.443 79 L N 3.390 124.580 121.223 -0.055 0.000 2.317 79 L HA 0.609 4.917 4.340 -0.054 0.000 0.281 79 L C -1.018 175.853 176.870 0.002 0.000 1.024 79 L CA -0.817 53.990 54.840 -0.054 0.000 0.810 79 L CB 1.787 43.770 42.059 -0.127 0.000 1.240 79 L HN 0.528 nan 8.230 nan 0.000 0.427 80 L N 2.307 123.564 121.223 0.055 0.000 2.305 80 L HA 0.507 4.815 4.340 -0.054 0.000 0.284 80 L C -0.320 176.604 176.870 0.091 0.000 1.013 80 L CA 0.399 55.300 54.840 0.100 0.000 0.819 80 L CB 1.638 43.806 42.059 0.183 0.000 1.227 80 L HN 0.532 nan 8.230 nan 0.000 0.417 81 S N 3.070 118.763 115.700 -0.012 0.000 2.578 81 S HA 0.905 5.343 4.470 -0.054 0.000 0.301 81 S C -0.667 173.739 174.600 -0.325 0.000 1.091 81 S CA -0.520 57.583 58.200 -0.162 0.000 1.032 81 S CB 1.803 64.925 63.200 -0.130 0.000 1.064 81 S HN 0.800 nan 8.310 nan 0.000 0.508 82 A N 1.614 124.000 122.820 -0.723 0.000 2.311 82 A HA 0.639 4.927 4.320 -0.054 0.000 0.306 82 A C -0.531 176.698 177.584 -0.592 0.000 1.189 82 A CA -0.615 50.886 52.037 -0.893 0.000 0.791 82 A CB 0.013 17.755 19.000 -2.097 0.000 1.172 82 A HN 0.784 nan 8.150 nan 0.000 0.481 83 D N 1.849 122.052 120.400 -0.329 0.000 2.701 83 D HA -0.197 4.411 4.640 -0.054 0.000 0.235 83 D C 1.242 177.445 176.300 -0.161 0.000 1.155 83 D CA 2.867 56.751 54.000 -0.193 0.000 0.649 83 D CB -1.169 39.540 40.800 -0.151 0.000 1.050 83 D HN 1.937 nan 8.370 nan 0.000 0.425 84 G N -0.253 108.447 108.800 -0.168 0.000 2.179 84 G HA2 -0.367 3.561 3.960 -0.054 0.000 0.260 84 G HA3 -0.367 3.561 3.960 -0.054 0.000 0.260 84 G C 0.114 174.954 174.900 -0.100 0.000 0.977 84 G CA 0.503 45.537 45.100 -0.110 0.000 0.641 84 G HN 0.617 nan 8.290 nan 0.000 0.533 85 E N 1.662 121.766 120.200 -0.162 0.000 2.156 85 E HA 0.493 4.811 4.350 -0.054 0.000 0.279 85 E C -2.337 174.216 176.600 -0.079 0.000 0.965 85 E CA -2.538 53.819 56.400 -0.072 0.000 0.789 85 E CB 1.781 31.479 29.700 -0.004 0.000 1.098 85 E HN 0.152 nan 8.360 nan 0.000 0.397 86 P HA -0.033 nan 4.420 nan 0.000 0.271 86 P C -0.579 176.917 177.300 0.326 0.000 1.226 86 P CA 0.080 63.242 63.100 0.104 0.000 0.765 86 P CB 0.430 32.175 31.700 0.075 0.000 0.835 87 W N 3.553 124.845 121.300 -0.013 0.000 2.873 87 W HA 0.401 5.022 4.660 -0.066 0.000 0.282 87 W C 0.313 176.889 176.519 0.094 0.000 1.118 87 W CA 0.246 57.571 57.345 -0.033 0.000 1.480 87 W CB 0.076 29.349 29.460 -0.311 0.000 0.954 87 W HN 0.207 nan 8.180 nan 0.000 0.591 88 L N -0.109 121.304 121.223 0.316 0.000 2.556 88 L HA 0.774 5.082 4.340 -0.054 0.000 0.257 88 L C -1.361 175.551 176.870 0.069 0.000 0.955 88 L CA -0.819 54.116 54.840 0.158 0.000 0.850 88 L CB 1.532 43.711 42.059 0.200 0.000 1.398 88 L HN -0.235 nan 8.230 nan 0.000 0.412 89 A N 2.087 124.910 122.820 0.004 0.000 2.330 89 A HA 0.882 5.170 4.320 -0.054 0.000 0.327 89 A C -0.339 177.229 177.584 -0.026 0.000 1.155 89 A CA 0.058 52.093 52.037 -0.004 0.000 0.803 89 A CB 1.391 20.403 19.000 0.020 0.000 1.208 89 A HN 0.915 nan 8.150 nan 0.000 0.477 90 G N 0.806 109.596 108.800 -0.017 0.000 2.566 90 G HA2 0.598 4.525 3.960 -0.054 0.000 0.311 90 G HA3 0.598 4.525 3.960 -0.054 0.000 0.311 90 G C -0.814 174.081 174.900 -0.009 0.000 1.322 90 G CA -0.656 44.431 45.100 -0.020 0.000 0.969 90 G HN 0.837 nan 8.290 nan 0.000 0.490 91 R N 1.192 121.685 120.500 -0.011 0.000 2.483 91 R HA 0.572 4.880 4.340 -0.054 0.000 0.303 91 R C -1.162 175.131 176.300 -0.013 0.000 0.987 91 R CA -0.403 55.690 56.100 -0.012 0.000 0.881 91 R CB 1.545 31.841 30.300 -0.008 0.000 1.177 91 R HN 0.468 nan 8.270 nan 0.000 0.451 92 T N 3.358 117.913 114.554 0.002 0.000 2.807 92 T HA 0.421 4.739 4.350 -0.054 0.000 0.279 92 T C -0.948 173.776 174.700 0.040 0.000 0.993 92 T CA -0.506 61.609 62.100 0.024 0.000 0.970 92 T CB 1.772 70.678 68.868 0.063 0.000 0.950 92 T HN 0.245 nan 8.240 nan 0.000 0.441 93 V N 3.773 123.715 119.914 0.046 0.000 2.483 93 V HA 0.486 4.574 4.120 -0.054 0.000 0.297 93 V C -0.584 175.604 176.094 0.155 0.000 1.027 93 V CA -0.735 61.615 62.300 0.084 0.000 0.855 93 V CB 1.849 33.677 31.823 0.007 0.000 0.995 93 V HN 0.734 nan 8.190 nan 0.000 0.424 94 V N 7.261 127.327 119.914 0.253 0.000 2.376 94 V HA 0.392 4.480 4.120 -0.054 0.000 0.287 94 V C -2.430 173.842 176.094 0.296 0.000 1.015 94 V CA -2.171 60.267 62.300 0.231 0.000 0.834 94 V CB 1.856 33.793 31.823 0.189 0.000 1.001 94 V HN 0.679 nan 8.190 nan 0.000 0.428 95 P HA 0.059 nan 4.420 nan 0.000 0.266 95 P C 1.124 178.428 177.300 0.006 0.000 1.195 95 P CA 0.209 63.332 63.100 0.038 0.000 0.768 95 P CB 0.889 32.611 31.700 0.037 0.000 0.838 96 V N 2.405 122.274 119.914 -0.074 0.000 2.469 96 V HA -0.246 3.842 4.120 -0.054 0.000 0.251 96 V C 2.190 178.274 176.094 -0.017 0.000 1.064 96 V CA 2.670 64.985 62.300 0.024 0.000 1.066 96 V CB -1.370 30.431 31.823 -0.036 0.000 0.667 96 V HN 0.708 nan 8.190 nan 0.000 0.461 97 S N -1.243 114.424 115.700 -0.055 0.000 2.469 97 S HA -0.201 4.237 4.470 -0.054 0.000 0.238 97 S C 1.741 176.329 174.600 -0.020 0.000 0.998 97 S CA 1.741 59.919 58.200 -0.037 0.000 0.957 97 S CB -0.550 62.626 63.200 -0.040 0.000 0.764 97 S HN 0.569 nan 8.310 nan 0.000 0.514 98 T N 1.882 116.430 114.554 -0.009 0.000 3.067 98 T HA 0.298 4.615 4.350 -0.054 0.000 0.261 98 T C 0.504 175.190 174.700 -0.023 0.000 1.110 98 T CA 0.205 62.295 62.100 -0.017 0.000 1.113 98 T CB -0.328 68.534 68.868 -0.011 0.000 0.917 98 T HN 0.372 nan 8.240 nan 0.000 0.499 99 L N 3.442 124.663 121.223 -0.005 0.000 2.395 99 L HA 0.315 4.623 4.340 -0.054 0.000 0.268 99 L C 0.175 177.037 176.870 -0.012 0.000 1.223 99 L CA -0.471 54.364 54.840 -0.009 0.000 1.093 99 L CB -0.589 41.483 42.059 0.021 0.000 1.349 99 L HN 0.174 nan 8.230 nan 0.000 0.427 100 S N 0.290 115.980 115.700 -0.017 0.000 2.550 100 S HA 0.867 5.305 4.470 -0.054 0.000 0.270 100 S C 0.113 174.709 174.600 -0.007 0.000 1.145 100 S CA -0.239 57.953 58.200 -0.013 0.000 0.852 100 S CB 2.088 65.278 63.200 -0.016 0.000 1.119 100 S HN 0.768 nan 8.310 nan 0.000 0.465 101 G N 2.336 111.135 108.800 -0.002 0.000 2.574 101 G HA2 -0.200 3.728 3.960 -0.054 0.000 0.282 101 G HA3 -0.200 3.728 3.960 -0.054 0.000 0.282 101 G C -1.890 173.026 174.900 0.027 0.000 1.257 101 G CA 0.224 45.328 45.100 0.007 0.000 0.956 101 G HN 0.726 nan 8.290 nan 0.000 0.560 102 P HA 0.047 nan 4.420 nan 0.000 0.219 102 P C 1.427 178.855 177.300 0.213 0.000 1.146 102 P CA 1.735 64.905 63.100 0.117 0.000 0.808 102 P CB -0.089 31.710 31.700 0.166 0.000 0.779 103 E N -0.999 119.266 120.200 0.108 0.000 2.472 103 E HA -0.061 4.257 4.350 -0.054 0.000 0.200 103 E C 1.701 178.320 176.600 0.032 0.000 1.046 103 E CA 0.371 56.791 56.400 0.034 0.000 0.871 103 E CB -1.045 28.593 29.700 -0.104 0.000 0.806 103 E HN 0.261 nan 8.360 nan 0.000 0.533 104 L N -0.123 121.115 121.223 0.024 0.000 2.187 104 L HA -0.186 4.122 4.340 -0.054 0.000 0.213 104 L C 2.167 179.006 176.870 -0.051 0.000 1.100 104 L CA 1.021 55.845 54.840 -0.027 0.000 0.765 104 L CB -0.365 41.678 42.059 -0.026 0.000 0.904 104 L HN 0.174 nan 8.230 nan 0.000 0.437 105 A N -0.213 122.627 122.820 0.033 0.000 2.125 105 A HA -0.127 4.160 4.320 -0.054 0.000 0.219 105 A C 2.172 179.754 177.584 -0.002 0.000 1.156 105 A CA 1.005 53.038 52.037 -0.006 0.000 0.671 105 A CB -0.587 18.392 19.000 -0.034 0.000 0.794 105 A HN 0.407 nan 8.150 nan 0.000 0.459 106 L N -0.360 120.893 121.223 0.050 0.000 2.265 106 L HA -0.236 4.072 4.340 -0.054 0.000 0.215 106 L C 2.638 179.314 176.870 -0.323 0.000 1.117 106 L CA 1.587 56.415 54.840 -0.020 0.000 0.782 106 L CB -0.350 41.680 42.059 -0.048 0.000 0.914 106 L HN 0.766 nan 8.230 nan 0.000 0.441 107 Q N -0.497 118.942 119.800 -0.602 0.000 2.319 107 Q HA 0.010 4.318 4.340 -0.054 0.000 0.202 107 Q C 0.879 176.382 176.000 -0.827 0.000 0.896 107 Q CA 0.207 55.172 55.803 -1.396 0.000 0.942 107 Q CB 0.257 28.061 28.738 -1.558 0.000 1.083 107 Q HN 0.348 nan 8.270 nan 0.000 0.510 108 K N 0.464 120.640 120.400 -0.374 0.000 2.506 108 K HA 0.278 4.566 4.320 -0.054 0.000 0.204 108 K C 0.926 177.471 176.600 -0.092 0.000 1.045 108 K CA -0.144 56.027 56.287 -0.193 0.000 1.074 108 K CB 0.640 33.049 32.500 -0.152 0.000 0.842 108 K HN 0.108 nan 8.250 nan 0.000 0.514 109 L N 0.663 121.852 121.223 -0.056 0.000 2.093 109 L HA -0.092 4.216 4.340 -0.054 0.000 0.208 109 L C 1.528 178.408 176.870 0.017 0.000 1.085 109 L CA 1.245 56.077 54.840 -0.013 0.000 0.755 109 L CB -0.988 41.091 42.059 0.033 0.000 0.904 109 L HN 0.488 nan 8.230 nan 0.000 0.435 110 G N 0.615 109.447 108.800 0.053 0.000 2.596 110 G HA2 -0.402 3.526 3.960 -0.054 0.000 0.295 110 G HA3 -0.402 3.526 3.960 -0.054 0.000 0.295 110 G C 0.626 175.559 174.900 0.055 0.000 1.240 110 G CA 0.584 45.720 45.100 0.060 0.000 0.985 110 G HN 0.324 nan 8.290 nan 0.000 0.555 111 K N 1.101 121.525 120.400 0.040 0.000 2.505 111 K HA 0.150 4.438 4.320 -0.054 0.000 0.192 111 K C 0.654 177.280 176.600 0.043 0.000 1.025 111 K CA 0.586 56.896 56.287 0.038 0.000 1.086 111 K CB -0.072 32.444 32.500 0.027 0.000 0.840 111 K HN 0.401 nan 8.250 nan 0.000 0.514 112 T N 4.223 118.803 114.554 0.042 0.000 2.814 112 T HA 0.115 4.433 4.350 -0.054 0.000 0.297 112 T C -2.330 172.420 174.700 0.083 0.000 0.956 112 T CA -1.265 60.870 62.100 0.058 0.000 1.123 112 T CB 0.951 69.832 68.868 0.022 0.000 0.902 112 T HN 0.074 nan 8.240 nan 0.000 0.528 113 P HA 0.212 nan 4.420 nan 0.000 0.281 113 P C -0.089 177.322 177.300 0.186 0.000 1.252 113 P CA -0.810 62.378 63.100 0.147 0.000 0.778 113 P CB 0.601 32.389 31.700 0.148 0.000 0.895 114 L N 3.183 124.486 121.223 0.133 0.000 2.506 114 L HA 0.460 4.767 4.340 -0.054 0.000 0.281 114 L C 0.497 177.485 176.870 0.196 0.000 1.228 114 L CA 1.482 56.397 54.840 0.126 0.000 0.850 114 L CB -0.445 41.681 42.059 0.113 0.000 1.110 114 L HN 0.742 nan 8.230 nan 0.000 0.496 115 G N 3.596 112.479 108.800 0.138 0.000 2.489 115 G HA2 0.187 4.115 3.960 -0.054 0.000 0.291 115 G HA3 0.187 4.115 3.960 -0.054 0.000 0.291 115 G C -0.188 174.800 174.900 0.147 0.000 1.487 115 G CA -0.309 44.936 45.100 0.242 0.000 0.795 115 G HN 0.729 nan 8.290 nan 0.000 0.513 116 R N -0.633 119.992 120.500 0.208 0.000 2.152 116 R HA -0.119 4.189 4.340 -0.054 0.000 0.232 116 R C 2.252 178.629 176.300 0.129 0.000 1.117 116 R CA 2.410 58.623 56.100 0.188 0.000 0.981 116 R CB -0.471 29.912 30.300 0.137 0.000 0.870 116 R HN 0.738 nan 8.270 nan 0.000 0.451 117 Y N -1.405 118.926 120.300 0.052 0.000 2.465 117 Y HA -0.085 4.428 4.550 -0.061 0.000 0.289 117 Y C 1.236 177.094 175.900 -0.071 0.000 1.150 117 Y CA 0.715 58.814 58.100 -0.002 0.000 1.293 117 Y CB -0.278 38.178 38.460 -0.007 0.000 0.977 117 Y HN 0.011 nan 8.280 nan 0.000 0.556 118 L N -1.024 119.718 121.223 -0.801 0.000 2.509 118 L HA 0.130 4.438 4.340 -0.054 0.000 0.222 118 L C -0.275 176.029 176.870 -0.943 0.000 1.123 118 L CA 0.105 54.388 54.840 -0.928 0.000 0.856 118 L CB -0.030 41.333 42.059 -1.160 0.000 0.985 118 L HN 0.133 nan 8.230 nan 0.000 0.456 119 F N -0.520 119.329 119.950 -0.167 0.000 2.449 119 F HA 0.134 4.629 4.527 -0.055 0.000 0.329 119 F C 1.529 177.293 175.800 -0.060 0.000 1.245 119 F CA -0.529 57.411 58.000 -0.101 0.000 1.193 119 F CB 0.570 39.516 39.000 -0.091 0.000 1.425 119 F HN -0.132 nan 8.300 nan 0.000 0.544 120 T N -3.675 110.881 114.554 0.002 0.000 3.113 120 T HA -0.089 4.229 4.350 -0.054 0.000 0.263 120 T C 1.335 176.055 174.700 0.033 0.000 1.143 120 T CA 1.083 63.194 62.100 0.019 0.000 1.090 120 T CB -0.151 68.711 68.868 -0.010 0.000 0.922 120 T HN 0.377 nan 8.240 nan 0.000 0.521 121 S N -0.552 115.178 115.700 0.050 0.000 2.749 121 S HA 0.477 4.915 4.470 -0.054 0.000 0.246 121 S C 0.061 174.692 174.600 0.052 0.000 1.023 121 S CA -0.747 57.478 58.200 0.041 0.000 1.012 121 S CB 0.302 63.518 63.200 0.027 0.000 0.942 121 S HN 0.230 nan 8.310 nan 0.000 0.531 122 S N 2.806 118.552 115.700 0.077 0.000 2.502 122 S HA 0.610 5.048 4.470 -0.054 0.000 0.304 122 S C -0.042 174.572 174.600 0.023 0.000 1.097 122 S CA -0.696 57.533 58.200 0.048 0.000 1.045 122 S CB 1.708 64.945 63.200 0.061 0.000 1.019 122 S HN 0.599 nan 8.310 nan 0.000 0.481 123 T N 0.816 115.368 114.554 -0.003 0.000 2.918 123 T HA 0.523 4.841 4.350 -0.054 0.000 0.302 123 T C -0.367 174.312 174.700 -0.034 0.000 1.045 123 T CA -0.520 61.574 62.100 -0.011 0.000 1.114 123 T CB 0.356 69.214 68.868 -0.016 0.000 0.965 123 T HN 0.339 nan 8.240 nan 0.000 0.540 124 L N 3.123 124.328 121.223 -0.030 0.000 2.349 124 L HA 0.677 4.985 4.340 -0.054 0.000 0.278 124 L C 0.032 176.877 176.870 -0.043 0.000 0.996 124 L CA -0.052 54.758 54.840 -0.051 0.000 0.825 124 L CB 1.792 43.828 42.059 -0.038 0.000 1.243 124 L HN 1.190 nan 8.230 nan 0.000 0.412 125 T N 1.757 116.278 114.554 -0.055 0.000 2.907 125 T HA 0.701 5.019 4.350 -0.054 0.000 0.290 125 T C -0.608 174.050 174.700 -0.070 0.000 1.066 125 T CA -0.930 61.141 62.100 -0.048 0.000 1.012 125 T CB 1.714 70.560 68.868 -0.037 0.000 1.184 125 T HN 0.706 nan 8.240 nan 0.000 0.522 126 R N 0.184 120.644 120.500 -0.068 0.000 2.476 126 R HA 0.385 4.693 4.340 -0.054 0.000 0.305 126 R C -0.383 175.861 176.300 -0.093 0.000 0.965 126 R CA -0.512 55.523 56.100 -0.109 0.000 0.867 126 R CB 1.238 31.481 30.300 -0.094 0.000 1.176 126 R HN 0.659 nan 8.270 nan 0.000 0.447 127 D N 3.463 123.777 120.400 -0.144 0.000 2.144 127 D HA 0.002 4.610 4.640 -0.054 0.000 0.200 127 D C 0.123 176.471 176.300 0.080 0.000 0.978 127 D CA 1.671 55.651 54.000 -0.035 0.000 0.833 127 D CB 0.023 40.819 40.800 -0.006 0.000 0.961 127 D HN 0.396 nan 8.370 nan 0.000 0.470 128 F N -1.745 118.205 119.950 0.001 0.000 2.770 128 F HA 0.496 4.998 4.527 -0.042 0.000 0.313 128 F C -1.682 174.123 175.800 0.008 0.000 1.154 128 F CA -1.537 56.467 58.000 0.007 0.000 0.923 128 F CB 1.158 40.163 39.000 0.010 0.000 1.301 128 F HN -0.251 nan 8.300 nan 0.000 0.449 129 I N 1.213 121.958 120.570 0.292 0.000 2.582 129 I HA 0.548 4.686 4.170 -0.054 0.000 0.292 129 I C -1.475 174.829 176.117 0.312 0.000 1.066 129 I CA -0.312 61.116 61.300 0.214 0.000 1.053 129 I CB 2.164 40.223 38.000 0.098 0.000 1.241 129 I HN 0.835 nan 8.210 nan 0.000 0.421 130 E N 6.984 127.371 120.200 0.311 0.000 2.227 130 E HA 0.561 4.879 4.350 -0.054 0.000 0.268 130 E C -1.279 175.518 176.600 0.328 0.000 0.907 130 E CA -0.888 55.685 56.400 0.290 0.000 0.786 130 E CB 2.688 32.568 29.700 0.299 0.000 1.191 130 E HN 0.350 nan 8.360 nan 0.000 0.411 131 I N 1.159 121.933 120.570 0.341 0.000 2.646 131 I HA 0.605 4.743 4.170 -0.054 0.000 0.299 131 I C 0.355 176.696 176.117 0.373 0.000 1.036 131 I CA -0.493 61.033 61.300 0.377 0.000 1.074 131 I CB 1.468 39.614 38.000 0.244 0.000 1.258 131 I HN 0.654 nan 8.210 nan 0.000 0.430 132 G N 4.208 113.207 108.800 0.331 0.000 2.694 132 G HA2 0.768 4.696 3.960 -0.054 0.000 0.290 132 G HA3 0.768 4.696 3.960 -0.054 0.000 0.290 132 G C -1.475 173.489 174.900 0.107 0.000 1.386 132 G CA -0.722 44.381 45.100 0.005 0.000 0.872 132 G HN 0.521 nan 8.290 nan 0.000 0.475 133 R N -0.161 120.303 120.500 -0.061 0.000 2.584 133 R HA 0.514 4.822 4.340 -0.054 0.000 0.276 133 R C -2.360 173.832 176.300 -0.179 0.000 1.046 133 R CA -0.619 55.382 56.100 -0.166 0.000 0.906 133 R CB 2.549 32.617 30.300 -0.386 0.000 1.215 133 R HN 0.641 nan 8.270 nan 0.000 0.449 134 D N 1.478 121.776 120.400 -0.171 0.000 2.947 134 D HA 0.404 5.012 4.640 -0.054 0.000 0.224 134 D C -0.654 175.560 176.300 -0.143 0.000 1.230 134 D CA 0.508 54.425 54.000 -0.138 0.000 0.871 134 D CB 1.903 42.642 40.800 -0.100 0.000 1.671 134 D HN 0.759 nan 8.370 nan 0.000 0.507 135 A N 2.697 125.436 122.820 -0.135 0.000 2.748 135 A HA 0.129 4.417 4.320 -0.054 0.000 0.297 135 A C 1.585 179.061 177.584 -0.181 0.000 1.508 135 A CA 2.022 53.979 52.037 -0.134 0.000 0.799 135 A CB -2.168 16.770 19.000 -0.104 0.000 1.011 135 A HN 1.988 nan 8.150 nan 0.000 0.500 136 G N -3.187 105.473 108.800 -0.233 0.000 2.176 136 G HA2 -0.202 3.725 3.960 -0.054 0.000 0.253 136 G HA3 -0.202 3.725 3.960 -0.054 0.000 0.253 136 G C 0.041 174.724 174.900 -0.361 0.000 0.979 136 G CA 0.444 45.366 45.100 -0.296 0.000 0.641 136 G HN 1.446 nan 8.290 nan 0.000 0.530 137 L N -0.280 120.777 121.223 -0.276 0.000 2.307 137 L HA 0.613 4.921 4.340 -0.054 0.000 0.284 137 L C 0.288 177.135 176.870 -0.039 0.000 1.023 137 L CA -1.186 53.600 54.840 -0.090 0.000 0.810 137 L CB 0.942 42.999 42.059 -0.002 0.000 1.231 137 L HN 0.177 nan 8.230 nan 0.000 0.423 138 W N 1.741 123.252 121.300 0.352 0.000 2.261 138 W HA 0.570 5.189 4.660 -0.068 0.000 0.323 138 W C 0.700 177.464 176.519 0.408 0.000 1.243 138 W CA -0.143 57.367 57.345 0.275 0.000 1.210 138 W CB 1.404 30.951 29.460 0.144 0.000 1.149 138 W HN 0.491 nan 8.180 nan 0.000 0.562 139 G N 1.574 110.748 108.800 0.623 0.000 2.642 139 G HA2 0.861 4.788 3.960 -0.054 0.000 0.293 139 G HA3 0.861 4.788 3.960 -0.054 0.000 0.293 139 G C -1.508 173.788 174.900 0.661 0.000 1.341 139 G CA -1.293 44.165 45.100 0.596 0.000 0.916 139 G HN 0.550 nan 8.290 nan 0.000 0.474 140 R N -0.717 120.119 120.500 0.560 0.000 2.774 140 R HA 0.816 5.124 4.340 -0.054 0.000 0.272 140 R C -1.252 175.100 176.300 0.086 0.000 1.000 140 R CA -1.163 55.177 56.100 0.399 0.000 0.906 140 R CB 2.212 32.711 30.300 0.331 0.000 1.227 140 R HN 0.546 nan 8.270 nan 0.000 0.468 141 R N 1.376 121.840 120.500 -0.061 0.000 2.538 141 R HA 0.427 4.735 4.340 -0.054 0.000 0.292 141 R C -1.606 174.655 176.300 -0.064 0.000 1.008 141 R CA -0.414 55.541 56.100 -0.242 0.000 0.896 141 R CB 2.454 32.372 30.300 -0.636 0.000 1.187 141 R HN 0.817 nan 8.270 nan 0.000 0.440 142 S N 2.906 118.515 115.700 -0.153 0.000 2.538 142 S HA 0.435 4.873 4.470 -0.054 0.000 0.288 142 S C -1.093 173.214 174.600 -0.487 0.000 1.108 142 S CA -0.793 57.213 58.200 -0.323 0.000 0.971 142 S CB 1.875 64.956 63.200 -0.198 0.000 1.041 142 S HN 0.600 nan 8.310 nan 0.000 0.483 143 R N 3.016 122.929 120.500 -0.978 0.000 2.198 143 R HA 0.529 4.836 4.340 -0.054 0.000 0.339 143 R C -1.173 174.881 176.300 -0.411 0.000 1.020 143 R CA -0.342 55.384 56.100 -0.623 0.000 0.864 143 R CB 0.092 30.025 30.300 -0.613 0.000 1.105 143 R HN 0.597 nan 8.270 nan 0.000 0.463 144 L N 4.129 125.207 121.223 -0.242 0.000 2.344 144 L HA 0.596 4.904 4.340 -0.054 0.000 0.272 144 L C 0.237 177.025 176.870 -0.137 0.000 1.035 144 L CA -1.016 53.720 54.840 -0.173 0.000 0.807 144 L CB 1.756 43.728 42.059 -0.145 0.000 1.237 144 L HN 0.528 nan 8.230 nan 0.000 0.442 145 R N 2.261 122.690 120.500 -0.118 0.000 2.480 145 R HA 0.599 4.907 4.340 -0.054 0.000 0.306 145 R C -1.384 174.844 176.300 -0.119 0.000 0.958 145 R CA -0.646 55.392 56.100 -0.102 0.000 0.861 145 R CB 1.929 32.187 30.300 -0.071 0.000 1.171 145 R HN 0.472 nan 8.270 nan 0.000 0.445 146 L N 2.182 123.314 121.223 -0.151 0.000 2.287 146 L HA 0.245 4.553 4.340 -0.054 0.000 0.287 146 L C 0.160 176.953 176.870 -0.128 0.000 1.022 146 L CA -0.278 54.447 54.840 -0.191 0.000 0.814 146 L CB 1.933 43.771 42.059 -0.368 0.000 1.217 146 L HN 0.815 nan 8.230 nan 0.000 0.420 147 S N 2.909 118.558 115.700 -0.085 0.000 3.521 147 S HA -0.234 4.204 4.470 -0.054 0.000 0.362 147 S C 1.203 175.776 174.600 -0.046 0.000 1.044 147 S CA 0.927 59.096 58.200 -0.051 0.000 1.091 147 S CB -1.183 61.993 63.200 -0.039 0.000 0.908 147 S HN 1.284 nan 8.310 nan 0.000 0.473 148 G N -0.346 108.425 108.800 -0.048 0.000 2.179 148 G HA2 -0.312 3.616 3.960 -0.054 0.000 0.260 148 G HA3 -0.312 3.616 3.960 -0.054 0.000 0.260 148 G C -0.169 174.708 174.900 -0.039 0.000 0.977 148 G CA 0.682 45.759 45.100 -0.037 0.000 0.641 148 G HN 0.668 nan 8.290 nan 0.000 0.533 149 K N 1.806 122.173 120.400 -0.054 0.000 2.185 149 K HA 0.502 4.790 4.320 -0.054 0.000 0.269 149 K C -2.440 174.127 176.600 -0.055 0.000 0.987 149 K CA -1.914 54.345 56.287 -0.047 0.000 0.865 149 K CB 2.506 34.975 32.500 -0.052 0.000 1.090 149 K HN 0.107 nan 8.250 nan 0.000 0.450 150 P HA 0.214 nan 4.420 nan 0.000 0.278 150 P C -1.006 176.283 177.300 -0.020 0.000 1.238 150 P CA -0.434 62.648 63.100 -0.029 0.000 0.794 150 P CB 0.738 32.440 31.700 0.005 0.000 0.955 151 L N -0.042 121.156 121.223 -0.042 0.000 2.540 151 L HA 0.632 4.940 4.340 -0.054 0.000 0.256 151 L C -1.470 175.371 176.870 -0.048 0.000 1.001 151 L CA -1.282 53.546 54.840 -0.020 0.000 0.843 151 L CB 1.804 43.840 42.059 -0.038 0.000 1.436 151 L HN 0.126 nan 8.230 nan 0.000 0.410 152 L N 2.786 123.996 121.223 -0.021 0.000 2.322 152 L HA 0.635 4.943 4.340 -0.054 0.000 0.281 152 L C -1.185 175.653 176.870 -0.054 0.000 1.014 152 L CA -0.456 54.352 54.840 -0.053 0.000 0.815 152 L CB 1.824 43.869 42.059 -0.024 0.000 1.247 152 L HN 0.720 nan 8.230 nan 0.000 0.421 153 L N 3.892 125.065 121.223 -0.084 0.000 2.376 153 L HA 0.578 4.885 4.340 -0.054 0.000 0.275 153 L C -0.588 176.230 176.870 -0.087 0.000 0.987 153 L CA 0.154 54.954 54.840 -0.067 0.000 0.828 153 L CB 2.015 44.038 42.059 -0.060 0.000 1.249 153 L HN 0.579 nan 8.230 nan 0.000 0.409 154 T N 3.761 118.268 114.554 -0.077 0.000 2.829 154 T HA 0.678 4.996 4.350 -0.054 0.000 0.280 154 T C -0.920 173.756 174.700 -0.039 0.000 0.999 154 T CA -0.544 61.498 62.100 -0.097 0.000 0.983 154 T CB 1.539 70.333 68.868 -0.123 0.000 0.968 154 T HN 0.599 nan 8.240 nan 0.000 0.446 155 E N 1.383 121.573 120.200 -0.016 0.000 2.292 155 E HA 0.589 4.907 4.350 -0.054 0.000 0.272 155 E C -1.523 175.048 176.600 -0.048 0.000 0.881 155 E CA -0.882 55.461 56.400 -0.094 0.000 0.754 155 E CB 2.448 32.016 29.700 -0.219 0.000 1.201 155 E HN 0.281 nan 8.360 nan 0.000 0.425 156 L N 2.960 124.123 121.223 -0.099 0.000 2.356 156 L HA 0.522 4.830 4.340 -0.054 0.000 0.277 156 L C -1.702 175.108 176.870 -0.100 0.000 0.996 156 L CA -0.353 54.502 54.840 0.026 0.000 0.822 156 L CB 0.676 42.800 42.059 0.108 0.000 1.256 156 L HN 0.439 nan 8.230 nan 0.000 0.413 157 F N 5.677 125.781 119.950 0.257 0.000 2.404 157 F HA 0.407 4.922 4.527 -0.020 0.000 0.358 157 F C 0.271 176.257 175.800 0.309 0.000 1.120 157 F CA -0.278 57.883 58.000 0.267 0.000 1.144 157 F CB 0.580 39.698 39.000 0.198 0.000 1.133 157 F HN 0.291 nan 8.300 nan 0.000 0.495 158 L N 5.588 127.004 121.223 0.322 0.000 2.466 158 L HA 0.183 4.491 4.340 -0.054 0.000 0.257 158 L C -1.200 175.773 176.870 0.172 0.000 1.189 158 L CA -1.701 53.259 54.840 0.201 0.000 0.813 158 L CB 0.355 42.509 42.059 0.158 0.000 1.118 158 L HN 0.356 nan 8.230 nan 0.000 0.471 159 P HA -0.186 nan 4.420 nan 0.000 0.217 159 P C 0.896 178.156 177.300 -0.067 0.000 1.148 159 P CA 1.375 64.358 63.100 -0.194 0.000 0.828 159 P CB 0.144 31.739 31.700 -0.174 0.000 0.783 160 A N -0.593 122.213 122.820 -0.022 0.000 2.208 160 A HA 0.085 4.373 4.320 -0.054 0.000 0.209 160 A C 1.234 178.509 177.584 -0.515 0.000 1.161 160 A CA 0.321 52.306 52.037 -0.087 0.000 0.782 160 A CB -1.121 17.958 19.000 0.131 0.000 0.816 160 A HN 0.336 nan 8.150 nan 0.000 0.477 161 S N 0.085 115.461 115.700 -0.539 0.000 2.589 161 S HA 0.259 4.697 4.470 -0.054 0.000 0.265 161 S C -1.338 172.682 174.600 -0.967 0.000 1.342 161 S CA -0.525 56.971 58.200 -1.174 0.000 1.005 161 S CB 0.512 63.444 63.200 -0.447 0.000 0.909 161 S HN 0.214 nan 8.310 nan 0.000 0.555 162 P HA 0.048 nan 4.420 nan 0.000 0.239 162 P C 0.917 177.754 177.300 -0.772 0.000 1.184 162 P CA 0.295 62.895 63.100 -0.833 0.000 0.760 162 P CB -0.112 31.189 31.700 -0.665 0.000 0.884 163 L N -2.004 118.606 121.223 -1.023 0.000 2.313 163 L HA 0.014 4.322 4.340 -0.054 0.000 0.214 163 L C 1.408 177.844 176.870 -0.724 0.000 1.119 163 L CA 1.060 55.283 54.840 -1.029 0.000 0.809 163 L CB -1.029 40.272 42.059 -1.264 0.000 0.933 163 L HN -0.052 nan 8.230 nan 0.000 0.449 164 Y N 0.000 120.173 120.300 -0.212 0.000 2.660 164 Y HA 0.000 4.515 4.550 -0.058 0.000 0.201 164 Y CA 0.000 58.044 58.100 -0.094 0.000 1.940 164 Y CB 0.000 38.405 38.460 -0.092 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758