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 1ysd_1_A DATA FIRST_RESID 3 DATA SEQUENCE TGGMASKWDQ KGMDIAYEEA LLGYKEGGVP IGGCLINNKD GSVLGRGHNM DATA SEQUENCE RFQKGSATLH GEISTLENCG RLEGKVYKDT TLYTTLSPCD MCTGAIIMYG DATA SEQUENCE IPRCVVGENV NFKSKGEKYL QTRGHEVVVV DDERCKKLMK QFIDERPQDW DATA SEQUENCE FEDIGE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.712 174.700 0.020 0.000 1.109 3 T CA 0.000 62.120 62.100 0.033 0.000 1.349 3 T CB 0.000 68.890 68.868 0.037 0.000 0.612 4 G N 0.816 109.628 108.800 0.020 0.000 3.295 4 G HA2 0.373 4.332 3.960 -0.002 0.000 0.686 4 G HA3 0.373 4.332 3.960 -0.002 0.000 0.686 4 G C 1.227 176.134 174.900 0.011 0.000 0.958 4 G CA 0.542 45.650 45.100 0.014 0.000 0.787 4 G HN 2.178 nan 8.290 nan 0.000 0.523 5 G N 2.374 111.181 108.800 0.011 0.000 4.766 5 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.314 5 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.314 5 G C 1.018 175.923 174.900 0.008 0.000 1.427 5 G CA 1.273 46.378 45.100 0.008 0.000 1.024 5 G HN 2.116 nan 8.290 nan 0.000 0.754 6 M N 2.509 122.112 119.600 0.005 0.000 2.238 6 M HA 0.595 5.074 4.480 -0.002 0.000 0.347 6 M C 0.973 177.278 176.300 0.008 0.000 1.173 6 M CA 0.264 55.565 55.300 0.002 0.000 1.147 6 M CB 0.924 33.520 32.600 -0.006 0.000 1.547 6 M HN 1.224 nan 8.290 nan 0.000 0.455 7 A N 3.691 126.516 122.820 0.008 0.000 2.425 7 A HA 0.276 4.595 4.320 -0.002 0.000 0.242 7 A C 0.082 177.672 177.584 0.011 0.000 1.077 7 A CA -0.133 51.917 52.037 0.022 0.000 0.781 7 A CB 0.238 19.251 19.000 0.023 0.000 1.020 7 A HN 0.874 nan 8.150 nan 0.000 0.494 8 S N -0.221 115.507 115.700 0.047 0.000 2.592 8 S HA 0.166 4.635 4.470 -0.002 0.000 0.271 8 S C 1.330 175.886 174.600 -0.073 0.000 1.326 8 S CA 0.083 58.303 58.200 0.034 0.000 1.024 8 S CB 0.503 63.803 63.200 0.168 0.000 0.921 8 S HN 0.701 nan 8.310 nan 0.000 0.527 9 K N 1.899 122.123 120.400 -0.293 0.000 2.360 9 K HA -0.081 4.237 4.320 -0.002 0.000 0.201 9 K C 0.514 176.767 176.600 -0.578 0.000 1.046 9 K CA 1.165 57.129 56.287 -0.538 0.000 0.945 9 K CB -0.215 31.780 32.500 -0.842 0.000 0.750 9 K HN 0.777 nan 8.250 nan 0.000 0.464 10 W N 1.396 122.731 121.300 0.058 0.000 3.220 10 W HA 0.199 4.857 4.660 -0.002 0.000 0.328 10 W C 0.806 177.340 176.519 0.024 0.000 1.205 10 W CA -0.792 56.577 57.345 0.040 0.000 1.773 10 W CB 0.384 29.887 29.460 0.072 0.000 1.086 10 W HN -0.028 nan 8.180 nan 0.000 0.622 11 D N 0.652 121.195 120.400 0.238 0.000 2.144 11 D HA -0.216 4.423 4.640 -0.002 0.000 0.199 11 D C 1.992 178.324 176.300 0.054 0.000 0.984 11 D CA 1.454 55.610 54.000 0.261 0.000 0.834 11 D CB -0.253 40.694 40.800 0.245 0.000 0.955 11 D HN 0.172 nan 8.370 nan 0.000 0.465 12 Q N 1.108 120.921 119.800 0.022 0.000 2.123 12 Q HA -0.089 4.250 4.340 -0.002 0.000 0.199 12 Q C 1.917 177.885 176.000 -0.052 0.000 0.966 12 Q CA 1.373 57.169 55.803 -0.011 0.000 0.845 12 Q CB -0.089 28.645 28.738 -0.007 0.000 0.907 12 Q HN 0.190 nan 8.270 nan 0.000 0.439 13 K N -1.073 119.305 120.400 -0.036 0.000 2.026 13 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 13 K C 1.889 178.367 176.600 -0.205 0.000 1.048 13 K CA 1.521 57.782 56.287 -0.042 0.000 0.929 13 K CB -0.642 31.909 32.500 0.085 0.000 0.713 13 K HN 0.334 nan 8.250 nan 0.000 0.439 14 G N 1.135 109.623 108.800 -0.520 0.000 2.418 14 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 14 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 14 G C 1.381 175.904 174.900 -0.628 0.000 1.158 14 G CA 0.986 45.404 45.100 -1.137 0.000 0.771 14 G HN 0.311 nan 8.290 nan 0.000 0.545 15 M N 0.953 120.348 119.600 -0.341 0.000 2.254 15 M HA 0.080 4.559 4.480 -0.002 0.000 0.265 15 M C 1.655 177.969 176.300 0.024 0.000 1.066 15 M CA 1.129 56.418 55.300 -0.019 0.000 1.123 15 M CB -0.296 32.335 32.600 0.053 0.000 1.388 15 M HN 0.049 nan 8.290 nan 0.000 0.425 16 D N -0.115 120.280 120.400 -0.008 0.000 2.144 16 D HA -0.086 4.552 4.640 -0.002 0.000 0.200 16 D C 2.096 178.440 176.300 0.073 0.000 0.978 16 D CA 1.387 55.426 54.000 0.065 0.000 0.833 16 D CB -0.223 40.598 40.800 0.036 0.000 0.961 16 D HN 0.420 nan 8.370 nan 0.000 0.470 17 I N 1.101 121.673 120.570 0.004 0.000 2.252 17 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 17 I C 2.468 178.610 176.117 0.042 0.000 1.102 17 I CA 0.810 62.114 61.300 0.007 0.000 1.385 17 I CB -0.154 37.831 38.000 -0.024 0.000 1.064 17 I HN -0.087 nan 8.210 nan 0.000 0.414 18 A N 0.275 123.136 122.820 0.069 0.000 1.908 18 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 18 A C 2.295 179.956 177.584 0.128 0.000 1.181 18 A CA 1.700 53.806 52.037 0.116 0.000 0.627 18 A CB -1.022 18.076 19.000 0.163 0.000 0.818 18 A HN 0.536 nan 8.150 nan 0.000 0.445 19 Y N 0.517 120.821 120.300 0.005 0.000 2.242 19 Y HA -0.129 4.419 4.550 -0.002 0.000 0.291 19 Y C 2.211 178.097 175.900 -0.024 0.000 1.137 19 Y CA 1.843 59.935 58.100 -0.013 0.000 1.181 19 Y CB -0.419 38.031 38.460 -0.017 0.000 0.989 19 Y HN 0.536 nan 8.280 nan 0.000 0.527 20 E N -0.206 119.923 120.200 -0.119 0.000 2.077 20 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 20 E C 1.974 178.460 176.600 -0.190 0.000 0.989 20 E CA 1.412 57.691 56.400 -0.202 0.000 0.800 20 E CB 0.014 29.672 29.700 -0.071 0.000 0.746 20 E HN 0.455 nan 8.360 nan 0.000 0.452 21 E N 0.136 120.281 120.200 -0.092 0.000 2.106 21 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 21 E C 1.958 178.439 176.600 -0.197 0.000 0.984 21 E CA 0.979 57.335 56.400 -0.074 0.000 0.806 21 E CB -0.253 29.503 29.700 0.094 0.000 0.750 21 E HN 0.358 nan 8.360 nan 0.000 0.458 22 A N 1.243 123.985 122.820 -0.129 0.000 1.902 22 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 22 A C 2.389 179.850 177.584 -0.204 0.000 1.181 22 A CA 1.006 52.966 52.037 -0.128 0.000 0.623 22 A CB -0.698 18.272 19.000 -0.049 0.000 0.818 22 A HN 0.169 nan 8.150 nan 0.000 0.443 23 L N -0.810 120.226 121.223 -0.313 0.000 2.046 23 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 23 L C 2.625 179.389 176.870 -0.178 0.000 1.077 23 L CA 1.256 55.934 54.840 -0.270 0.000 0.747 23 L CB -0.448 41.356 42.059 -0.424 0.000 0.896 23 L HN 0.493 nan 8.230 nan 0.000 0.432 24 L N -0.305 120.755 121.223 -0.272 0.000 2.017 24 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 24 L C 2.449 179.102 176.870 -0.363 0.000 1.073 24 L CA 1.779 56.441 54.840 -0.296 0.000 0.745 24 L CB -0.696 41.151 42.059 -0.353 0.000 0.894 24 L HN 0.300 nan 8.230 nan 0.000 0.432 25 G N -1.396 107.040 108.800 -0.606 0.000 2.442 25 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.219 25 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.219 25 G C 1.400 176.253 174.900 -0.079 0.000 1.141 25 G CA 0.953 45.850 45.100 -0.340 0.000 0.763 25 G HN 0.482 nan 8.290 nan 0.000 0.554 26 Y N 1.739 121.927 120.300 -0.187 0.000 2.181 26 Y HA -0.059 4.490 4.550 -0.001 0.000 0.288 26 Y C 2.642 178.499 175.900 -0.071 0.000 1.146 26 Y CA 1.683 59.715 58.100 -0.113 0.000 1.164 26 Y CB 0.064 38.462 38.460 -0.102 0.000 0.982 26 Y HN 0.009 nan 8.280 nan 0.000 0.515 27 K N 0.595 120.937 120.400 -0.096 0.000 2.147 27 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 27 K C 1.590 178.109 176.600 -0.136 0.000 1.049 27 K CA 1.682 57.887 56.287 -0.138 0.000 0.936 27 K CB -0.409 32.049 32.500 -0.070 0.000 0.722 27 K HN 0.581 nan 8.250 nan 0.000 0.446 28 E N -0.229 119.916 120.200 -0.092 0.000 2.511 28 E HA 0.032 4.381 4.350 -0.002 0.000 0.196 28 E C 0.620 177.190 176.600 -0.050 0.000 1.066 28 E CA 0.345 56.724 56.400 -0.036 0.000 0.871 28 E CB 0.042 29.767 29.700 0.041 0.000 0.863 28 E HN 0.446 nan 8.360 nan 0.000 0.520 29 G N 1.009 109.728 108.800 -0.135 0.000 2.136 29 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 29 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 29 G C 0.357 175.177 174.900 -0.133 0.000 0.989 29 G CA -0.149 44.854 45.100 -0.161 0.000 0.682 29 G HN 0.500 nan 8.290 nan 0.000 0.522 30 G N -1.487 107.283 108.800 -0.050 0.000 2.705 30 G HA2 0.690 4.649 3.960 -0.002 0.000 0.299 30 G HA3 0.690 4.649 3.960 -0.002 0.000 0.299 30 G C 0.102 174.915 174.900 -0.145 0.000 1.315 30 G CA -0.127 44.989 45.100 0.026 0.000 1.045 30 G HN 0.890 nan 8.290 nan 0.000 0.517 31 V N 2.225 122.053 119.914 -0.143 0.000 2.479 31 V HA 0.173 4.291 4.120 -0.002 0.000 0.281 31 V C -1.436 174.455 176.094 -0.337 0.000 1.031 31 V CA -0.739 61.217 62.300 -0.573 0.000 1.038 31 V CB 1.236 32.965 31.823 -0.156 0.000 0.981 31 V HN 0.583 nan 8.190 nan 0.000 0.478 32 P HA 0.268 nan 4.420 nan 0.000 0.230 32 P C -0.527 176.691 177.300 -0.137 0.000 1.791 32 P CA 0.320 63.307 63.100 -0.189 0.000 1.020 32 P CB -0.155 31.439 31.700 -0.176 0.000 1.977 33 I N 0.877 121.408 120.570 -0.065 0.000 2.447 33 I HA 0.539 4.708 4.170 -0.002 0.000 0.287 33 I C 0.623 176.782 176.117 0.071 0.000 1.023 33 I CA -0.568 60.727 61.300 -0.009 0.000 1.083 33 I CB 2.413 40.399 38.000 -0.022 0.000 1.245 33 I HN 0.102 nan 8.210 nan 0.000 0.434 34 G N 3.218 112.067 108.800 0.083 0.000 2.714 34 G HA2 0.905 4.864 3.960 -0.002 0.000 0.292 34 G HA3 0.905 4.864 3.960 -0.002 0.000 0.292 34 G C -0.884 174.094 174.900 0.129 0.000 1.308 34 G CA -0.845 44.328 45.100 0.122 0.000 0.964 34 G HN 0.843 nan 8.290 nan 0.000 0.484 35 G N -2.167 106.715 108.800 0.138 0.000 0.000 35 G HA2 0.674 4.633 3.960 -0.002 0.000 0.000 35 G HA3 0.674 4.633 3.960 -0.002 0.000 0.000 35 G C -0.964 174.025 174.900 0.149 0.000 0.000 35 G CA 0.314 45.508 45.100 0.157 0.000 0.000 35 G HN 2.064 nan 8.290 nan 0.000 0.000 36 C N -1.516 117.899 119.300 0.192 0.000 3.312 36 C HA 0.833 5.292 4.460 -0.002 0.000 0.332 36 C C -1.639 173.490 174.990 0.231 0.000 1.340 36 C CA -1.014 58.104 59.018 0.167 0.000 1.265 36 C CB 0.813 28.622 27.740 0.115 0.000 1.563 36 C HN 1.220 nan 8.230 nan 0.000 0.471 37 L N 2.162 123.478 121.223 0.155 0.000 2.325 37 L HA 0.825 5.164 4.340 -0.002 0.000 0.281 37 L C -0.666 176.272 176.870 0.113 0.000 1.004 37 L CA -0.670 54.254 54.840 0.140 0.000 0.823 37 L CB 0.988 43.094 42.059 0.078 0.000 1.236 37 L HN 0.780 nan 8.230 nan 0.000 0.415 38 I N 4.189 124.861 120.570 0.170 0.000 2.530 38 I HA 0.343 4.512 4.170 -0.002 0.000 0.297 38 I C -0.225 175.894 176.117 0.004 0.000 1.011 38 I CA -0.882 60.465 61.300 0.078 0.000 1.107 38 I CB 1.877 39.982 38.000 0.174 0.000 1.285 38 I HN 0.572 nan 8.210 nan 0.000 0.436 39 N N 4.908 123.541 118.700 -0.112 0.000 2.442 39 N HA 0.062 4.801 4.740 -0.002 0.000 0.265 39 N C 0.519 175.951 175.510 -0.130 0.000 1.138 39 N CA 0.162 53.143 53.050 -0.114 0.000 0.956 39 N CB 0.729 39.125 38.487 -0.152 0.000 1.067 39 N HN 0.494 nan 8.380 nan 0.000 0.474 40 N N 3.665 122.369 118.700 0.007 0.000 2.381 40 N HA -0.105 4.634 4.740 -0.002 0.000 0.182 40 N C 0.953 176.568 175.510 0.175 0.000 1.025 40 N CA 0.948 54.079 53.050 0.136 0.000 0.888 40 N CB 0.246 38.824 38.487 0.151 0.000 0.965 40 N HN 0.621 nan 8.380 nan 0.000 0.438 41 K N 0.506 120.944 120.400 0.063 0.000 2.001 41 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 41 K C 0.786 177.449 176.600 0.105 0.000 1.048 41 K CA 1.632 57.970 56.287 0.086 0.000 0.932 41 K CB 0.024 32.539 32.500 0.026 0.000 0.715 41 K HN 0.296 nan 8.250 nan 0.000 0.437 42 D N -2.343 118.011 120.400 -0.077 0.000 2.500 42 D HA 0.113 4.752 4.640 -0.002 0.000 0.217 42 D C 0.894 176.748 176.300 -0.743 0.000 1.159 42 D CA 0.422 54.336 54.000 -0.143 0.000 0.828 42 D CB 0.678 41.412 40.800 -0.110 0.000 1.039 42 D HN 0.249 nan 8.370 nan 0.000 0.512 43 G N 0.831 108.864 108.800 -1.279 0.000 2.159 43 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 43 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 43 G C 0.367 174.725 174.900 -0.902 0.000 0.977 43 G CA 0.391 44.230 45.100 -2.101 0.000 0.652 43 G HN 0.841 nan 8.290 nan 0.000 0.531 44 S N -0.733 114.648 115.700 -0.532 0.000 2.562 44 S HA 0.523 4.992 4.470 -0.002 0.000 0.281 44 S C 0.382 174.851 174.600 -0.218 0.000 1.333 44 S CA -0.203 57.818 58.200 -0.298 0.000 1.052 44 S CB 2.312 65.389 63.200 -0.205 0.000 0.884 44 S HN 1.002 nan 8.310 nan 0.000 0.506 45 V N 4.918 124.743 119.914 -0.149 0.000 2.372 45 V HA 0.124 4.242 4.120 -0.002 0.000 0.261 45 V C 1.156 177.207 176.094 -0.071 0.000 1.055 45 V CA -0.271 61.977 62.300 -0.088 0.000 0.930 45 V CB 0.033 31.819 31.823 -0.061 0.000 1.031 45 V HN 0.933 nan 8.190 nan 0.000 0.479 46 L N 4.039 125.224 121.223 -0.064 0.000 2.217 46 L HA 0.311 4.650 4.340 -0.002 0.000 0.211 46 L C 1.147 177.989 176.870 -0.046 0.000 1.107 46 L CA 1.120 55.916 54.840 -0.073 0.000 0.783 46 L CB -0.132 41.867 42.059 -0.100 0.000 0.919 46 L HN 0.812 nan 8.230 nan 0.000 0.442 47 G N -0.077 108.713 108.800 -0.016 0.000 2.489 47 G HA2 0.529 4.488 3.960 -0.002 0.000 0.291 47 G HA3 0.529 4.488 3.960 -0.002 0.000 0.291 47 G C -1.704 173.213 174.900 0.029 0.000 1.487 47 G CA -0.836 44.265 45.100 0.002 0.000 0.795 47 G HN 0.104 nan 8.290 nan 0.000 0.513 48 R N -0.496 120.025 120.500 0.034 0.000 2.643 48 R HA 0.874 5.213 4.340 -0.002 0.000 0.269 48 R C -0.304 176.032 176.300 0.060 0.000 1.037 48 R CA -0.585 55.549 56.100 0.057 0.000 0.894 48 R CB 1.823 32.155 30.300 0.052 0.000 1.238 48 R HN 1.906 nan 8.270 nan 0.000 0.459 49 G N 1.040 109.893 108.800 0.088 0.000 2.495 49 G HA2 0.482 4.441 3.960 -0.002 0.000 0.294 49 G HA3 0.482 4.441 3.960 -0.002 0.000 0.294 49 G C -1.727 173.256 174.900 0.137 0.000 1.397 49 G CA -0.680 44.459 45.100 0.065 0.000 0.790 49 G HN 0.929 nan 8.290 nan 0.000 0.486 50 H N -0.933 118.161 119.070 0.039 0.000 2.960 50 H HA 0.522 5.077 4.556 -0.001 0.000 0.338 50 H C -0.687 174.671 175.328 0.051 0.000 1.261 50 H CA -0.945 55.125 56.048 0.037 0.000 1.136 50 H CB 1.111 30.883 29.762 0.017 0.000 1.875 50 H HN 0.527 nan 8.280 nan 0.000 0.550 51 N N 0.755 119.554 118.700 0.166 0.000 2.357 51 N HA -0.067 4.672 4.740 -0.002 0.000 0.257 51 N C 0.136 175.713 175.510 0.110 0.000 1.250 51 N CA 0.185 53.310 53.050 0.124 0.000 0.862 51 N CB 0.385 38.943 38.487 0.119 0.000 1.066 51 N HN 0.481 nan 8.380 nan 0.000 0.468 52 M N 3.534 123.173 119.600 0.065 0.000 2.589 52 M HA 0.073 4.552 4.480 -0.002 0.000 0.344 52 M C 1.527 177.864 176.300 0.063 0.000 1.168 52 M CA -0.183 55.145 55.300 0.047 0.000 0.956 52 M CB -0.509 32.075 32.600 -0.027 0.000 1.370 52 M HN 0.620 nan 8.290 nan 0.000 0.518 53 R N 0.545 121.093 120.500 0.080 0.000 2.094 53 R HA -0.154 4.185 4.340 -0.002 0.000 0.239 53 R C 1.363 177.568 176.300 -0.158 0.000 1.137 53 R CA 2.148 58.215 56.100 -0.054 0.000 0.943 53 R CB -0.100 30.145 30.300 -0.091 0.000 0.850 53 R HN 0.179 nan 8.270 nan 0.000 0.433 54 F N 0.526 120.522 119.950 0.077 0.000 2.234 54 F HA 0.005 4.531 4.527 -0.001 0.000 0.296 54 F C 2.509 178.340 175.800 0.052 0.000 1.089 54 F CA 0.827 58.870 58.000 0.072 0.000 1.343 54 F CB -0.208 38.848 39.000 0.093 0.000 1.040 54 F HN 0.058 nan 8.300 nan 0.000 0.498 55 Q N 0.738 120.666 119.800 0.213 0.000 2.167 55 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 55 Q C 1.138 177.180 176.000 0.070 0.000 0.970 55 Q CA 1.354 57.235 55.803 0.130 0.000 0.855 55 Q CB -0.117 28.690 28.738 0.114 0.000 0.911 55 Q HN 0.390 nan 8.270 nan 0.000 0.438 56 K N -2.336 118.088 120.400 0.041 0.000 2.644 56 K HA 0.360 4.679 4.320 -0.002 0.000 0.198 56 K C 0.170 176.764 176.600 -0.011 0.000 1.113 56 K CA 0.252 56.546 56.287 0.013 0.000 1.073 56 K CB 0.601 33.103 32.500 0.003 0.000 0.811 56 K HN 0.086 nan 8.250 nan 0.000 0.508 57 G N 1.774 110.556 108.800 -0.030 0.000 2.366 57 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.299 57 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.299 57 G C -0.303 174.554 174.900 -0.071 0.000 1.020 57 G CA 0.812 45.869 45.100 -0.070 0.000 1.026 57 G HN 0.470 nan 8.290 nan 0.000 0.512 58 S N -0.656 115.003 115.700 -0.069 0.000 2.442 58 S HA 0.722 5.191 4.470 -0.002 0.000 0.297 58 S C 1.205 175.766 174.600 -0.065 0.000 1.131 58 S CA 0.535 58.702 58.200 -0.054 0.000 1.092 58 S CB 1.374 64.555 63.200 -0.031 0.000 0.998 58 S HN 1.480 nan 8.310 nan 0.000 0.478 59 A N 3.373 126.152 122.820 -0.068 0.000 2.238 59 A HA 0.184 4.503 4.320 -0.002 0.000 0.210 59 A C 1.727 179.243 177.584 -0.114 0.000 1.179 59 A CA 0.913 52.903 52.037 -0.078 0.000 0.827 59 A CB -0.385 18.571 19.000 -0.074 0.000 0.856 59 A HN 0.943 nan 8.150 nan 0.000 0.488 60 T N -3.735 110.754 114.554 -0.107 0.000 2.958 60 T HA 0.305 4.654 4.350 -0.002 0.000 0.256 60 T C 0.578 175.201 174.700 -0.128 0.000 0.983 60 T CA -0.135 61.870 62.100 -0.159 0.000 0.924 60 T CB -0.404 68.401 68.868 -0.106 0.000 1.136 60 T HN 0.118 nan 8.240 nan 0.000 0.506 61 L N 3.043 124.242 121.223 -0.040 0.000 2.416 61 L HA 0.301 4.640 4.340 -0.002 0.000 0.243 61 L C 0.498 177.441 176.870 0.121 0.000 1.373 61 L CA -0.329 54.522 54.840 0.018 0.000 1.227 61 L CB -0.807 41.255 42.059 0.005 0.000 1.428 61 L HN 0.394 nan 8.230 nan 0.000 0.425 62 H N -0.138 118.940 119.070 0.014 0.000 2.660 62 H HA 0.029 4.585 4.556 -0.001 0.000 0.374 62 H C 1.295 176.648 175.328 0.041 0.000 1.291 62 H CA -0.122 55.945 56.048 0.032 0.000 1.437 62 H CB 1.296 31.077 29.762 0.033 0.000 1.509 62 H HN 0.519 nan 8.280 nan 0.000 0.614 63 G N 1.036 109.934 108.800 0.163 0.000 2.469 63 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 63 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 63 G C 1.265 176.237 174.900 0.121 0.000 1.150 63 G CA 1.192 46.366 45.100 0.124 0.000 0.763 63 G HN 0.614 nan 8.290 nan 0.000 0.561 64 E N 0.167 120.450 120.200 0.139 0.000 2.072 64 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 64 E C 2.549 179.212 176.600 0.105 0.000 0.985 64 E CA 0.601 57.074 56.400 0.122 0.000 0.801 64 E CB -0.118 29.659 29.700 0.128 0.000 0.750 64 E HN 0.343 nan 8.360 nan 0.000 0.452 65 I N 0.506 121.141 120.570 0.109 0.000 2.252 65 I HA -0.192 3.976 4.170 -0.002 0.000 0.245 65 I C 2.363 178.514 176.117 0.057 0.000 1.102 65 I CA 1.147 62.492 61.300 0.075 0.000 1.385 65 I CB -1.268 36.757 38.000 0.043 0.000 1.064 65 I HN 0.104 nan 8.210 nan 0.000 0.414 66 S N 0.307 116.039 115.700 0.052 0.000 2.368 66 S HA -0.173 4.296 4.470 -0.002 0.000 0.225 66 S C 2.108 176.721 174.600 0.021 0.000 1.030 66 S CA 2.172 60.382 58.200 0.016 0.000 0.999 66 S CB -0.218 62.971 63.200 -0.019 0.000 0.844 66 S HN 0.467 nan 8.310 nan 0.000 0.459 67 T N 2.804 117.386 114.554 0.048 0.000 2.684 67 T HA -0.017 4.332 4.350 -0.002 0.000 0.267 67 T C 1.725 176.455 174.700 0.050 0.000 1.036 67 T CA 1.602 63.736 62.100 0.056 0.000 1.148 67 T CB -0.440 68.479 68.868 0.084 0.000 0.863 67 T HN 0.333 nan 8.240 nan 0.000 0.436 68 L N 0.567 121.826 121.223 0.059 0.000 2.083 68 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 68 L C 2.770 179.666 176.870 0.043 0.000 1.083 68 L CA 1.262 56.135 54.840 0.055 0.000 0.752 68 L CB -0.477 41.620 42.059 0.064 0.000 0.899 68 L HN 0.237 nan 8.230 nan 0.000 0.433 69 E N 0.716 120.941 120.200 0.041 0.000 2.110 69 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 69 E C 1.799 178.409 176.600 0.016 0.000 0.988 69 E CA 1.259 57.678 56.400 0.031 0.000 0.804 69 E CB -0.015 29.697 29.700 0.021 0.000 0.745 69 E HN 0.333 nan 8.360 nan 0.000 0.458 70 N N -0.701 118.005 118.700 0.010 0.000 2.512 70 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 70 N C 1.125 176.632 175.510 -0.004 0.000 1.073 70 N CA 0.783 53.834 53.050 0.001 0.000 0.911 70 N CB -0.350 38.136 38.487 -0.001 0.000 0.964 70 N HN 0.267 nan 8.380 nan 0.000 0.447 71 C N -0.139 119.159 119.300 -0.003 0.000 2.468 71 C HA 0.316 4.775 4.460 -0.002 0.000 0.277 71 C C 1.530 176.497 174.990 -0.037 0.000 1.400 71 C CA 0.428 59.429 59.018 -0.029 0.000 1.770 71 C CB -1.376 26.341 27.740 -0.039 0.000 1.905 71 C HN 0.604 nan 8.230 nan 0.000 0.519 72 G N 0.284 109.078 108.800 -0.011 0.000 2.782 72 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.228 72 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.228 72 G C -0.600 174.303 174.900 0.005 0.000 1.372 72 G CA -0.830 44.268 45.100 -0.004 0.000 0.862 72 G HN 0.516 nan 8.290 nan 0.000 0.547 73 R N -0.537 119.973 120.500 0.017 0.000 2.370 73 R HA 0.488 4.826 4.340 -0.002 0.000 0.309 73 R C 0.272 176.572 176.300 -0.001 0.000 1.059 73 R CA 0.157 56.281 56.100 0.041 0.000 0.981 73 R CB 0.139 30.467 30.300 0.045 0.000 0.972 73 R HN 0.432 nan 8.270 nan 0.000 0.437 74 L N 1.659 122.884 121.223 0.003 0.000 2.371 74 L HA 0.356 4.695 4.340 -0.002 0.000 0.262 74 L C 0.164 177.034 176.870 0.001 0.000 1.006 74 L CA -1.189 53.586 54.840 -0.109 0.000 0.818 74 L CB 2.037 43.835 42.059 -0.434 0.000 1.354 74 L HN 0.424 nan 8.230 nan 0.000 0.415 75 E N 0.833 121.014 120.200 -0.031 0.000 2.415 75 E HA 0.014 4.363 4.350 -0.002 0.000 0.262 75 E C 0.866 177.535 176.600 0.115 0.000 1.038 75 E CA 0.549 56.975 56.400 0.044 0.000 0.921 75 E CB 1.424 31.130 29.700 0.010 0.000 0.950 75 E HN 0.811 nan 8.360 nan 0.000 0.438 76 G N 3.669 112.597 108.800 0.214 0.000 2.469 76 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.220 76 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.220 76 G C 1.378 176.437 174.900 0.264 0.000 1.136 76 G CA 1.536 46.837 45.100 0.334 0.000 0.759 76 G HN 0.541 nan 8.290 nan 0.000 0.562 77 K N 0.332 120.808 120.400 0.127 0.000 2.209 77 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 77 K C 2.067 178.692 176.600 0.042 0.000 1.048 77 K CA 1.336 57.671 56.287 0.080 0.000 0.940 77 K CB -0.577 31.948 32.500 0.041 0.000 0.729 77 K HN 0.178 nan 8.250 nan 0.000 0.451 78 V N 0.865 120.756 119.914 -0.038 0.000 2.332 78 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 78 V C 1.923 177.940 176.094 -0.128 0.000 1.055 78 V CA 1.705 63.915 62.300 -0.150 0.000 1.038 78 V CB -0.807 30.825 31.823 -0.319 0.000 0.651 78 V HN 0.278 nan 8.190 nan 0.000 0.450 79 Y N 0.464 120.755 120.300 -0.014 0.000 2.333 79 Y HA -0.129 4.420 4.550 -0.002 0.000 0.290 79 Y C 2.397 178.314 175.900 0.029 0.000 1.144 79 Y CA 0.857 58.954 58.100 -0.005 0.000 1.228 79 Y CB -0.445 38.025 38.460 0.016 0.000 0.985 79 Y HN 0.133 nan 8.280 nan 0.000 0.542 80 K N -0.107 120.405 120.400 0.187 0.000 2.360 80 K HA -0.165 4.154 4.320 -0.002 0.000 0.201 80 K C 0.134 176.779 176.600 0.075 0.000 1.046 80 K CA 1.208 57.566 56.287 0.118 0.000 0.940 80 K CB -0.206 32.346 32.500 0.087 0.000 0.748 80 K HN 0.280 nan 8.250 nan 0.000 0.465 81 D N 0.735 121.171 120.400 0.060 0.000 2.938 81 D HA 0.050 4.689 4.640 -0.002 0.000 0.369 81 D C -0.897 175.428 176.300 0.042 0.000 1.301 81 D CA -0.192 53.836 54.000 0.046 0.000 0.805 81 D CB 0.367 41.186 40.800 0.033 0.000 1.161 81 D HN 0.099 nan 8.370 nan 0.000 0.474 82 T N -3.117 111.472 114.554 0.059 0.000 2.864 82 T HA 0.763 5.111 4.350 -0.002 0.000 0.289 82 T C -0.210 174.518 174.700 0.047 0.000 1.082 82 T CA -0.630 61.501 62.100 0.051 0.000 1.009 82 T CB 2.056 70.954 68.868 0.051 0.000 1.234 82 T HN -0.136 nan 8.240 nan 0.000 0.526 83 T N 1.780 116.346 114.554 0.019 0.000 2.881 83 T HA 0.568 4.917 4.350 -0.002 0.000 0.290 83 T C -1.253 173.320 174.700 -0.211 0.000 1.000 83 T CA -0.576 61.445 62.100 -0.131 0.000 0.978 83 T CB 1.293 70.018 68.868 -0.238 0.000 0.997 83 T HN 0.689 nan 8.240 nan 0.000 0.443 84 L N 4.394 125.485 121.223 -0.220 0.000 2.264 84 L HA 0.572 4.911 4.340 -0.002 0.000 0.289 84 L C -1.551 175.168 176.870 -0.252 0.000 1.044 84 L CA -0.476 54.295 54.840 -0.115 0.000 0.807 84 L CB 0.140 42.194 42.059 -0.009 0.000 1.192 84 L HN 0.583 nan 8.230 nan 0.000 0.425 85 Y N 3.119 123.465 120.300 0.077 0.000 2.330 85 Y HA 0.626 5.175 4.550 -0.002 0.000 0.336 85 Y C 0.554 176.502 175.900 0.080 0.000 1.036 85 Y CA -0.403 57.744 58.100 0.078 0.000 1.125 85 Y CB 1.961 40.468 38.460 0.079 0.000 1.194 85 Y HN 0.612 nan 8.280 nan 0.000 0.469 86 T N 0.337 115.010 114.554 0.198 0.000 2.916 86 T HA 0.213 4.561 4.350 -0.002 0.000 0.298 86 T C 0.800 175.587 174.700 0.145 0.000 1.031 86 T CA -0.269 61.925 62.100 0.156 0.000 0.993 86 T CB 0.976 69.919 68.868 0.124 0.000 1.045 86 T HN 0.778 nan 8.240 nan 0.000 0.454 87 T N 2.550 117.182 114.554 0.129 0.000 3.035 87 T HA 0.175 4.524 4.350 -0.002 0.000 0.268 87 T C 0.502 175.254 174.700 0.088 0.000 1.109 87 T CA 0.418 62.584 62.100 0.110 0.000 1.119 87 T CB -0.115 68.819 68.868 0.109 0.000 0.900 87 T HN 0.325 nan 8.240 nan 0.000 0.503 88 L N 0.662 121.946 121.223 0.102 0.000 2.422 88 L HA 0.622 4.961 4.340 -0.002 0.000 0.264 88 L C -0.199 176.784 176.870 0.189 0.000 0.984 88 L CA -0.807 54.112 54.840 0.133 0.000 0.819 88 L CB 2.252 44.381 42.059 0.116 0.000 1.330 88 L HN 0.040 nan 8.230 nan 0.000 0.410 89 S N 5.588 121.414 115.700 0.210 0.000 2.575 89 S HA 0.180 4.648 4.470 -0.002 0.000 0.295 89 S C -2.246 172.538 174.600 0.307 0.000 1.267 89 S CA -0.685 57.630 58.200 0.191 0.000 1.074 89 S CB 0.026 63.291 63.200 0.108 0.000 0.829 89 S HN 0.482 nan 8.310 nan 0.000 0.497 90 P HA 0.083 nan 4.420 nan 0.000 0.266 90 P C 0.576 178.082 177.300 0.344 0.000 1.195 90 P CA -0.439 62.815 63.100 0.257 0.000 0.768 90 P CB -0.127 31.664 31.700 0.152 0.000 0.838 91 C N 2.289 121.839 119.300 0.418 0.000 2.641 91 C HA 0.240 4.699 4.460 -0.002 0.000 0.318 91 C C 1.877 177.005 174.990 0.230 0.000 1.490 91 C CA -0.354 58.925 59.018 0.436 0.000 2.260 91 C CB -0.591 27.382 27.740 0.388 0.000 2.103 91 C HN 0.557 nan 8.230 nan 0.000 0.641 92 D N -0.359 120.140 120.400 0.165 0.000 2.178 92 D HA -0.166 4.473 4.640 -0.002 0.000 0.201 92 D C 1.894 178.238 176.300 0.074 0.000 0.980 92 D CA 1.836 55.888 54.000 0.086 0.000 0.842 92 D CB -0.227 40.590 40.800 0.028 0.000 0.948 92 D HN 0.750 nan 8.370 nan 0.000 0.472 93 M N 0.233 119.877 119.600 0.074 0.000 2.098 93 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 93 M C 2.213 178.544 176.300 0.051 0.000 1.072 93 M CA 1.374 56.692 55.300 0.030 0.000 1.133 93 M CB -0.013 32.569 32.600 -0.031 0.000 1.344 93 M HN 0.003 nan 8.290 nan 0.000 0.414 94 C N 0.387 119.750 119.300 0.106 0.000 2.435 94 C HA -0.092 4.367 4.460 -0.002 0.000 0.279 94 C C 2.626 177.660 174.990 0.072 0.000 1.321 94 C CA 1.425 60.508 59.018 0.107 0.000 1.752 94 C CB -1.340 26.503 27.740 0.171 0.000 1.959 94 C HN 0.625 nan 8.230 nan 0.000 0.500 95 T N 0.574 115.177 114.554 0.081 0.000 2.777 95 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 95 T C 2.017 176.728 174.700 0.017 0.000 1.040 95 T CA 1.798 63.926 62.100 0.047 0.000 1.141 95 T CB -0.528 68.402 68.868 0.103 0.000 0.868 95 T HN 0.682 nan 8.240 nan 0.000 0.444 96 G N 0.893 109.723 108.800 0.049 0.000 2.432 96 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.219 96 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.219 96 G C 1.772 176.657 174.900 -0.025 0.000 1.135 96 G CA 0.910 46.028 45.100 0.030 0.000 0.767 96 G HN 0.571 nan 8.290 nan 0.000 0.550 97 A N 0.766 123.579 122.820 -0.013 0.000 1.898 97 A HA 0.100 4.419 4.320 -0.002 0.000 0.216 97 A C 2.377 179.964 177.584 0.006 0.000 1.181 97 A CA 1.134 53.167 52.037 -0.006 0.000 0.620 97 A CB -0.321 18.711 19.000 0.054 0.000 0.819 97 A HN 0.358 nan 8.150 nan 0.000 0.442 98 I N -0.261 120.295 120.570 -0.023 0.000 2.226 98 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 98 I C 2.303 178.344 176.117 -0.126 0.000 1.100 98 I CA 1.329 62.588 61.300 -0.068 0.000 1.374 98 I CB -0.302 37.603 38.000 -0.158 0.000 1.057 98 I HN 0.316 nan 8.210 nan 0.000 0.413 99 I N -0.206 120.246 120.570 -0.196 0.000 2.202 99 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 99 I C 2.652 178.767 176.117 -0.003 0.000 1.091 99 I CA 1.142 62.381 61.300 -0.102 0.000 1.368 99 I CB -0.365 37.577 38.000 -0.098 0.000 1.058 99 I HN 0.324 nan 8.210 nan 0.000 0.410 100 M N 0.341 119.886 119.600 -0.090 0.000 2.080 100 M HA -0.267 4.212 4.480 -0.002 0.000 0.260 100 M C 2.125 178.277 176.300 -0.246 0.000 1.068 100 M CA 2.242 57.426 55.300 -0.193 0.000 1.109 100 M CB -0.602 31.809 32.600 -0.315 0.000 1.342 100 M HN 0.179 nan 8.290 nan 0.000 0.405 101 Y N 0.203 120.404 120.300 -0.165 0.000 2.546 101 Y HA 0.219 4.768 4.550 -0.002 0.000 0.287 101 Y C 1.619 177.463 175.900 -0.094 0.000 1.158 101 Y CA 0.674 58.598 58.100 -0.293 0.000 1.307 101 Y CB -0.574 37.458 38.460 -0.713 0.000 1.036 101 Y HN 0.558 nan 8.280 nan 0.000 0.532 102 G N 0.920 109.814 108.800 0.157 0.000 2.176 102 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 102 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 102 G C 0.094 175.134 174.900 0.234 0.000 1.024 102 G CA 0.054 45.273 45.100 0.200 0.000 0.755 102 G HN 0.336 nan 8.290 nan 0.000 0.507 103 I N 1.848 122.575 120.570 0.262 0.000 2.576 103 I HA 0.077 4.246 4.170 -0.002 0.000 0.288 103 I C 0.246 176.532 176.117 0.281 0.000 1.126 103 I CA -1.454 59.977 61.300 0.219 0.000 1.362 103 I CB 0.865 38.959 38.000 0.157 0.000 1.419 103 I HN 0.032 nan 8.210 nan 0.000 0.533 104 P HA -0.157 nan 4.420 nan 0.000 0.216 104 P C 0.199 177.574 177.300 0.125 0.000 1.150 104 P CA 1.452 64.608 63.100 0.093 0.000 0.837 104 P CB 0.295 32.010 31.700 0.026 0.000 0.786 105 R N -1.311 119.239 120.500 0.084 0.000 2.670 105 R HA 0.559 4.898 4.340 -0.002 0.000 0.289 105 R C -1.065 175.212 176.300 -0.040 0.000 0.965 105 R CA -0.644 55.469 56.100 0.023 0.000 0.899 105 R CB 1.976 32.265 30.300 -0.019 0.000 1.173 105 R HN 0.031 nan 8.270 nan 0.000 0.456 106 C N 3.369 122.640 119.300 -0.048 0.000 2.381 106 C HA 0.522 4.980 4.460 -0.002 0.000 0.328 106 C C -0.686 174.253 174.990 -0.085 0.000 1.190 106 C CA -0.391 58.576 59.018 -0.085 0.000 1.369 106 C CB 0.624 28.342 27.740 -0.035 0.000 2.029 106 C HN 0.612 nan 8.230 nan 0.000 0.448 107 V N 7.238 127.056 119.914 -0.161 0.000 2.370 107 V HA 0.458 4.577 4.120 -0.002 0.000 0.279 107 V C 0.050 176.175 176.094 0.052 0.000 1.029 107 V CA -0.274 62.000 62.300 -0.044 0.000 0.870 107 V CB 1.452 33.263 31.823 -0.020 0.000 0.984 107 V HN 0.720 nan 8.190 nan 0.000 0.451 108 V N 4.331 124.286 119.914 0.067 0.000 2.435 108 V HA 0.455 4.573 4.120 -0.002 0.000 0.290 108 V C 1.357 177.502 176.094 0.085 0.000 1.030 108 V CA 0.339 62.689 62.300 0.083 0.000 0.881 108 V CB 1.393 33.256 31.823 0.068 0.000 0.983 108 V HN 0.901 nan 8.190 nan 0.000 0.445 109 G N 4.010 112.864 108.800 0.090 0.000 2.404 109 G HA2 0.021 3.980 3.960 -0.002 0.000 0.215 109 G HA3 0.021 3.980 3.960 -0.002 0.000 0.215 109 G C 0.314 175.236 174.900 0.036 0.000 1.174 109 G CA 1.215 46.351 45.100 0.060 0.000 0.780 109 G HN 0.869 nan 8.290 nan 0.000 0.537 110 E N -1.594 118.635 120.200 0.047 0.000 2.401 110 E HA 0.408 4.757 4.350 -0.002 0.000 0.280 110 E C -1.064 175.572 176.600 0.060 0.000 1.039 110 E CA -0.939 55.484 56.400 0.037 0.000 0.814 110 E CB 0.657 30.367 29.700 0.017 0.000 1.275 110 E HN 0.094 nan 8.360 nan 0.000 0.448 111 N N 0.743 119.471 118.700 0.047 0.000 2.377 111 N HA 0.147 4.886 4.740 -0.002 0.000 0.259 111 N C -0.327 175.205 175.510 0.037 0.000 1.332 111 N CA -0.254 52.825 53.050 0.048 0.000 0.877 111 N CB 0.619 39.117 38.487 0.018 0.000 1.299 111 N HN 0.256 nan 8.380 nan 0.000 0.501 112 V N 0.575 120.515 119.914 0.044 0.000 2.426 112 V HA 0.025 4.144 4.120 -0.002 0.000 0.242 112 V C 1.566 177.702 176.094 0.070 0.000 1.036 112 V CA 1.370 63.694 62.300 0.040 0.000 1.044 112 V CB -0.601 31.236 31.823 0.023 0.000 0.688 112 V HN 0.332 nan 8.190 nan 0.000 0.462 113 N N -1.153 117.595 118.700 0.080 0.000 2.354 113 N HA 0.043 4.782 4.740 -0.002 0.000 0.179 113 N C -0.103 175.584 175.510 0.294 0.000 1.021 113 N CA 0.751 53.864 53.050 0.105 0.000 0.887 113 N CB 0.324 38.795 38.487 -0.026 0.000 0.974 113 N HN 0.451 nan 8.380 nan 0.000 0.437 114 F N 0.151 120.170 119.950 0.115 0.000 2.650 114 F HA 0.435 4.960 4.527 -0.003 0.000 0.310 114 F C -1.782 174.099 175.800 0.135 0.000 1.112 114 F CA -0.982 57.144 58.000 0.210 0.000 0.986 114 F CB 1.439 40.671 39.000 0.387 0.000 1.285 114 F HN -0.402 nan 8.300 nan 0.000 0.440 115 K N 3.923 123.788 120.400 -0.891 0.000 2.575 115 K HA 0.534 4.853 4.320 -0.002 0.000 0.255 115 K C -1.615 174.516 176.600 -0.782 0.000 0.953 115 K CA -0.381 55.513 56.287 -0.655 0.000 0.840 115 K CB 1.716 34.069 32.500 -0.246 0.000 1.303 115 K HN 0.832 nan 8.250 nan 0.000 0.438 116 S N 2.223 117.573 115.700 -0.583 0.000 2.786 116 S HA 0.398 4.867 4.470 -0.002 0.000 0.307 116 S C 0.653 175.170 174.600 -0.137 0.000 1.121 116 S CA -0.794 57.217 58.200 -0.315 0.000 0.975 116 S CB 1.456 64.586 63.200 -0.116 0.000 1.220 116 S HN 0.656 nan 8.310 nan 0.000 0.550 117 K N -0.038 120.315 120.400 -0.079 0.000 2.504 117 K HA 0.051 4.370 4.320 -0.002 0.000 0.195 117 K C 1.904 178.515 176.600 0.017 0.000 1.036 117 K CA 0.755 57.017 56.287 -0.042 0.000 0.984 117 K CB -0.677 31.786 32.500 -0.062 0.000 0.788 117 K HN 0.768 nan 8.250 nan 0.000 0.488 118 G N 1.359 110.177 108.800 0.032 0.000 2.422 118 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 118 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 118 G C 1.274 176.236 174.900 0.102 0.000 1.140 118 G CA 0.393 45.559 45.100 0.109 0.000 0.775 118 G HN 0.351 nan 8.290 nan 0.000 0.545 119 E N 0.113 120.342 120.200 0.048 0.000 2.058 119 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 119 E C 2.360 178.990 176.600 0.049 0.000 0.997 119 E CA 1.374 57.796 56.400 0.037 0.000 0.801 119 E CB 0.004 29.710 29.700 0.009 0.000 0.746 119 E HN 0.292 nan 8.360 nan 0.000 0.450 120 K N -0.195 120.241 120.400 0.060 0.000 2.116 120 K HA -0.153 4.166 4.320 -0.002 0.000 0.203 120 K C 1.914 178.587 176.600 0.122 0.000 1.052 120 K CA 0.999 57.328 56.287 0.071 0.000 0.952 120 K CB -0.683 31.851 32.500 0.057 0.000 0.729 120 K HN 0.157 nan 8.250 nan 0.000 0.446 121 Y N 1.059 121.359 120.300 -0.001 0.000 2.207 121 Y HA -0.124 4.424 4.550 -0.002 0.000 0.287 121 Y C 1.555 177.469 175.900 0.022 0.000 1.156 121 Y CA 1.459 59.563 58.100 0.006 0.000 1.182 121 Y CB -0.233 38.225 38.460 -0.004 0.000 0.979 121 Y HN 0.022 nan 8.280 nan 0.000 0.521 122 L N -0.451 120.771 121.223 -0.002 0.000 2.042 122 L HA -0.304 4.035 4.340 -0.002 0.000 0.210 122 L C 2.434 179.316 176.870 0.021 0.000 1.076 122 L CA 1.845 56.640 54.840 -0.074 0.000 0.749 122 L CB -0.533 41.492 42.059 -0.057 0.000 0.893 122 L HN 0.262 nan 8.230 nan 0.000 0.432 123 Q N -1.074 118.741 119.800 0.025 0.000 2.119 123 Q HA -0.153 4.186 4.340 -0.002 0.000 0.201 123 Q C 2.148 178.148 176.000 0.000 0.000 0.972 123 Q CA 1.859 57.679 55.803 0.028 0.000 0.847 123 Q CB -0.200 28.555 28.738 0.028 0.000 0.903 123 Q HN 0.424 nan 8.270 nan 0.000 0.433 124 T N 0.696 115.240 114.554 -0.016 0.000 2.788 124 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 124 T C 1.442 176.087 174.700 -0.091 0.000 1.044 124 T CA 0.901 62.984 62.100 -0.029 0.000 1.139 124 T CB 0.008 68.893 68.868 0.029 0.000 0.867 124 T HN 0.101 nan 8.240 nan 0.000 0.454 125 R N 0.487 120.889 120.500 -0.164 0.000 2.319 125 R HA 0.237 4.575 4.340 -0.002 0.000 0.204 125 R C 1.669 177.930 176.300 -0.065 0.000 0.954 125 R CA 0.480 56.496 56.100 -0.139 0.000 1.066 125 R CB -0.486 29.679 30.300 -0.226 0.000 0.991 125 R HN 0.553 nan 8.270 nan 0.000 0.486 126 G N 0.787 109.550 108.800 -0.062 0.000 2.157 126 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.248 126 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.248 126 G C 0.051 174.841 174.900 -0.183 0.000 0.979 126 G CA -0.105 44.921 45.100 -0.123 0.000 0.650 126 G HN 0.441 nan 8.290 nan 0.000 0.529 127 H N 0.414 119.448 119.070 -0.058 0.000 2.482 127 H HA 0.458 5.013 4.556 -0.002 0.000 0.344 127 H C 0.161 175.472 175.328 -0.028 0.000 1.151 127 H CA 0.025 56.049 56.048 -0.039 0.000 1.300 127 H CB 1.497 31.233 29.762 -0.044 0.000 1.494 127 H HN 0.462 nan 8.280 nan 0.000 0.542 128 E N 1.776 122.032 120.200 0.093 0.000 2.197 128 E HA 0.347 4.696 4.350 -0.002 0.000 0.281 128 E C -1.299 175.330 176.600 0.049 0.000 0.995 128 E CA -0.672 55.758 56.400 0.050 0.000 0.808 128 E CB 0.911 30.628 29.700 0.028 0.000 1.093 128 E HN 0.198 nan 8.360 nan 0.000 0.394 129 V N 4.926 124.862 119.914 0.036 0.000 2.495 129 V HA 0.348 4.467 4.120 -0.002 0.000 0.298 129 V C -0.543 175.564 176.094 0.022 0.000 1.031 129 V CA -0.826 61.489 62.300 0.026 0.000 0.871 129 V CB 1.781 33.621 31.823 0.027 0.000 0.988 129 V HN 0.530 nan 8.190 nan 0.000 0.432 130 V N 5.381 125.307 119.914 0.020 0.000 2.444 130 V HA 0.436 4.555 4.120 -0.002 0.000 0.294 130 V C -0.318 175.797 176.094 0.035 0.000 1.022 130 V CA -0.598 61.718 62.300 0.028 0.000 0.850 130 V CB 2.037 33.881 31.823 0.035 0.000 0.992 130 V HN 0.607 nan 8.190 nan 0.000 0.426 131 V N 6.120 126.053 119.914 0.032 0.000 2.333 131 V HA 0.210 4.328 4.120 -0.002 0.000 0.274 131 V C 0.905 177.018 176.094 0.031 0.000 1.028 131 V CA -0.103 62.217 62.300 0.034 0.000 0.851 131 V CB 1.470 33.309 31.823 0.026 0.000 1.000 131 V HN 0.719 nan 8.190 nan 0.000 0.456 132 V N 2.427 122.364 119.914 0.038 0.000 2.591 132 V HA -0.035 4.084 4.120 -0.002 0.000 0.249 132 V C 1.267 177.366 176.094 0.009 0.000 1.053 132 V CA 1.311 63.628 62.300 0.028 0.000 1.068 132 V CB -0.656 31.189 31.823 0.038 0.000 0.689 132 V HN 1.128 nan 8.190 nan 0.000 0.462 133 D N 1.018 121.423 120.400 0.008 0.000 2.718 133 D HA -0.172 4.467 4.640 -0.002 0.000 0.242 133 D C -0.167 176.118 176.300 -0.025 0.000 1.123 133 D CA 0.532 54.529 54.000 -0.005 0.000 0.690 133 D CB -1.212 39.586 40.800 -0.004 0.000 1.059 133 D HN 0.542 nan 8.370 nan 0.000 0.429 134 D N 0.936 121.314 120.400 -0.036 0.000 2.338 134 D HA 0.014 4.653 4.640 -0.002 0.000 0.255 134 D C 1.272 177.510 176.300 -0.103 0.000 1.237 134 D CA -0.097 53.854 54.000 -0.081 0.000 0.883 134 D CB 0.783 41.523 40.800 -0.100 0.000 1.087 134 D HN 0.219 nan 8.370 nan 0.000 0.485 135 E N 3.612 123.749 120.200 -0.105 0.000 2.204 135 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 135 E C 1.740 178.258 176.600 -0.138 0.000 0.989 135 E CA 0.615 56.957 56.400 -0.097 0.000 0.824 135 E CB 0.194 29.849 29.700 -0.075 0.000 0.756 135 E HN 0.570 nan 8.360 nan 0.000 0.477 136 R N 0.047 120.400 120.500 -0.244 0.000 2.075 136 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 136 R C 2.588 178.738 176.300 -0.250 0.000 1.126 136 R CA 1.515 57.398 56.100 -0.363 0.000 0.963 136 R CB -0.457 29.319 30.300 -0.873 0.000 0.858 136 R HN 0.171 nan 8.270 nan 0.000 0.435 137 C N 0.706 119.861 119.300 -0.242 0.000 2.453 137 C HA -0.053 4.406 4.460 -0.002 0.000 0.277 137 C C 2.566 177.534 174.990 -0.037 0.000 1.262 137 C CA 0.409 59.405 59.018 -0.037 0.000 1.718 137 C CB -0.603 27.128 27.740 -0.016 0.000 2.031 137 C HN 0.486 nan 8.230 nan 0.000 0.480 138 K N 1.140 121.505 120.400 -0.058 0.000 2.063 138 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 138 K C 2.031 178.597 176.600 -0.058 0.000 1.048 138 K CA 1.530 57.787 56.287 -0.050 0.000 0.928 138 K CB -0.126 32.349 32.500 -0.041 0.000 0.713 138 K HN 0.466 nan 8.250 nan 0.000 0.442 139 K N 0.367 120.731 120.400 -0.059 0.000 2.057 139 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 139 K C 2.114 178.666 176.600 -0.081 0.000 1.050 139 K CA 1.086 57.338 56.287 -0.058 0.000 0.935 139 K CB -0.173 32.297 32.500 -0.050 0.000 0.715 139 K HN 0.088 nan 8.250 nan 0.000 0.439 140 L N 0.831 122.006 121.223 -0.079 0.000 2.046 140 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 140 L C 2.283 179.038 176.870 -0.192 0.000 1.077 140 L CA 1.594 56.332 54.840 -0.169 0.000 0.747 140 L CB -0.344 41.660 42.059 -0.092 0.000 0.896 140 L HN 0.117 nan 8.230 nan 0.000 0.432 141 M N -0.523 118.995 119.600 -0.136 0.000 2.175 141 M HA -0.157 4.322 4.480 -0.002 0.000 0.264 141 M C 2.171 178.391 176.300 -0.133 0.000 1.063 141 M CA 1.696 56.896 55.300 -0.166 0.000 1.119 141 M CB -0.422 32.059 32.600 -0.198 0.000 1.377 141 M HN 0.166 nan 8.290 nan 0.000 0.415 142 K N -0.204 120.134 120.400 -0.104 0.000 2.097 142 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 142 K C 2.024 178.595 176.600 -0.049 0.000 1.049 142 K CA 1.770 58.013 56.287 -0.074 0.000 0.933 142 K CB -0.499 31.971 32.500 -0.051 0.000 0.717 142 K HN 0.433 nan 8.250 nan 0.000 0.442 143 Q N -0.341 119.425 119.800 -0.057 0.000 2.050 143 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 143 Q C 1.937 177.951 176.000 0.024 0.000 0.980 143 Q CA 1.937 57.718 55.803 -0.037 0.000 0.840 143 Q CB -0.638 28.044 28.738 -0.092 0.000 0.898 143 Q HN 0.403 nan 8.270 nan 0.000 0.424 144 F N -0.066 119.826 119.950 -0.096 0.000 2.134 144 F HA -0.098 4.428 4.527 -0.003 0.000 0.299 144 F C 1.744 177.531 175.800 -0.022 0.000 1.097 144 F CA 1.399 59.404 58.000 0.007 0.000 1.264 144 F CB -0.111 38.891 39.000 0.004 0.000 1.001 144 F HN 0.120 nan 8.300 nan 0.000 0.479 145 I N 0.150 120.731 120.570 0.018 0.000 2.286 145 I HA -0.291 3.877 4.170 -0.002 0.000 0.248 145 I C 1.903 177.975 176.117 -0.075 0.000 1.115 145 I CA 1.395 62.669 61.300 -0.044 0.000 1.392 145 I CB -0.617 37.326 38.000 -0.094 0.000 1.065 145 I HN 0.106 nan 8.210 nan 0.000 0.418 146 D N 0.842 121.202 120.400 -0.066 0.000 2.117 146 D HA -0.204 4.435 4.640 -0.002 0.000 0.197 146 D C 2.091 178.333 176.300 -0.096 0.000 0.987 146 D CA 1.564 55.529 54.000 -0.060 0.000 0.829 146 D CB -0.159 40.619 40.800 -0.038 0.000 0.961 146 D HN 0.589 nan 8.370 nan 0.000 0.460 147 E N 0.051 120.169 120.200 -0.136 0.000 2.190 147 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 147 E C 0.603 177.056 176.600 -0.245 0.000 0.978 147 E CA 0.386 56.691 56.400 -0.157 0.000 0.839 147 E CB 0.141 29.770 29.700 -0.117 0.000 0.787 147 E HN 0.064 nan 8.360 nan 0.000 0.473 148 R N 1.271 121.526 120.500 -0.408 0.000 2.701 148 R HA 0.209 4.547 4.340 -0.002 0.000 0.281 148 R C -2.078 174.037 176.300 -0.309 0.000 1.367 148 R CA -1.320 54.517 56.100 -0.439 0.000 1.510 148 R CB 1.199 31.056 30.300 -0.738 0.000 1.306 148 R HN 0.117 nan 8.270 nan 0.000 0.682 149 P HA -0.256 nan 4.420 nan 0.000 0.216 149 P C 0.825 178.023 177.300 -0.171 0.000 1.153 149 P CA 1.322 64.342 63.100 -0.133 0.000 0.858 149 P CB 0.435 31.992 31.700 -0.238 0.000 0.789 150 Q N -0.114 119.581 119.800 -0.175 0.000 2.124 150 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 150 Q C 1.892 177.979 176.000 0.146 0.000 0.977 150 Q CA 1.348 57.105 55.803 -0.076 0.000 0.850 150 Q CB -0.878 27.835 28.738 -0.042 0.000 0.901 150 Q HN 0.345 nan 8.270 nan 0.000 0.429 151 D N -0.544 119.976 120.400 0.201 0.000 2.144 151 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 151 D C 1.496 178.172 176.300 0.626 0.000 0.978 151 D CA 0.486 54.763 54.000 0.461 0.000 0.833 151 D CB -0.389 40.685 40.800 0.457 0.000 0.961 151 D HN 0.425 nan 8.370 nan 0.000 0.470 152 W N 0.569 122.117 121.300 0.412 0.000 2.354 152 W HA -0.265 4.395 4.660 0.001 0.000 0.315 152 W C 1.586 178.354 176.519 0.416 0.000 1.206 152 W CA 0.542 58.172 57.345 0.474 0.000 1.290 152 W CB -0.369 29.351 29.460 0.434 0.000 1.152 152 W HN -0.154 nan 8.180 nan 0.000 0.489 153 F N 1.669 121.569 119.950 -0.083 0.000 2.120 153 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 153 F C 2.599 178.279 175.800 -0.200 0.000 1.095 153 F CA 2.010 59.847 58.000 -0.272 0.000 1.249 153 F CB -1.448 37.507 39.000 -0.076 0.000 0.995 153 F HN 0.086 nan 8.300 nan 0.000 0.480 154 E N -0.012 120.284 120.200 0.159 0.000 2.118 154 E HA -0.281 4.067 4.350 -0.002 0.000 0.195 154 E C 1.744 178.349 176.600 0.008 0.000 0.992 154 E CA 1.528 57.975 56.400 0.079 0.000 0.804 154 E CB -0.231 29.536 29.700 0.113 0.000 0.741 154 E HN 0.316 nan 8.360 nan 0.000 0.458 155 D N 0.072 120.483 120.400 0.018 0.000 2.263 155 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 155 D C 1.593 177.829 176.300 -0.107 0.000 0.971 155 D CA 1.147 55.151 54.000 0.006 0.000 0.867 155 D CB 0.014 40.851 40.800 0.062 0.000 0.929 155 D HN 0.455 nan 8.370 nan 0.000 0.492 156 I N -5.078 115.281 120.570 -0.352 0.000 3.856 156 I HA 0.481 4.650 4.170 -0.002 0.000 0.330 156 I C 1.128 177.119 176.117 -0.210 0.000 1.546 156 I CA -0.093 61.001 61.300 -0.344 0.000 1.132 156 I CB 0.281 37.880 38.000 -0.670 0.000 1.157 156 I HN -0.025 nan 8.210 nan 0.000 0.440 157 G N 1.094 109.814 108.800 -0.134 0.000 2.203 157 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.263 157 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.263 157 G C 0.128 174.962 174.900 -0.110 0.000 1.012 157 G CA 0.497 45.542 45.100 -0.091 0.000 0.749 157 G HN 0.569 nan 8.290 nan 0.000 0.512 158 E N 0.000 120.092 120.200 -0.179 0.000 2.725 158 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 158 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 158 E CB 0.000 29.288 29.700 -0.687 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440