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 1ye2_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.367 125.604 121.223 0.025 0.000 2.477 2 L HA 0.352 4.696 4.340 0.007 0.000 0.272 2 L C 1.057 177.942 176.870 0.025 0.000 1.157 2 L CA 0.439 55.302 54.840 0.039 0.000 0.889 2 L CB 1.171 43.272 42.059 0.069 0.000 1.158 2 L HN 0.896 nan 8.230 nan 0.000 0.473 3 S N 3.220 118.931 115.700 0.019 0.000 2.632 3 S HA 0.342 4.816 4.470 0.007 0.000 0.267 3 S C -1.820 172.785 174.600 0.008 0.000 1.276 3 S CA -1.273 56.933 58.200 0.010 0.000 0.998 3 S CB 1.225 64.428 63.200 0.005 0.000 0.953 3 S HN 0.373 nan 8.310 nan 0.000 0.547 4 P HA -0.119 nan 4.420 nan 0.000 0.216 4 P C 1.538 178.837 177.300 -0.002 0.000 1.154 4 P CA 2.151 65.251 63.100 0.001 0.000 0.865 4 P CB -0.254 31.445 31.700 -0.001 0.000 0.789 5 A N -0.565 122.254 122.820 -0.002 0.000 1.969 5 A HA -0.197 4.127 4.320 0.007 0.000 0.218 5 A C 1.990 179.572 177.584 -0.004 0.000 1.169 5 A CA 1.812 53.847 52.037 -0.004 0.000 0.635 5 A CB -1.233 17.765 19.000 -0.004 0.000 0.810 5 A HN 0.099 nan 8.150 nan 0.000 0.445 6 D N 0.104 120.505 120.400 0.002 0.000 2.097 6 D HA -0.134 4.510 4.640 0.007 0.000 0.195 6 D C 1.891 178.185 176.300 -0.011 0.000 0.989 6 D CA 1.391 55.396 54.000 0.008 0.000 0.827 6 D CB -0.274 40.544 40.800 0.029 0.000 0.966 6 D HN 0.469 nan 8.370 nan 0.000 0.456 7 K N 0.144 120.538 120.400 -0.011 0.000 2.063 7 K HA -0.092 4.232 4.320 0.007 0.000 0.208 7 K C 2.213 178.785 176.600 -0.047 0.000 1.048 7 K CA 1.270 57.536 56.287 -0.034 0.000 0.928 7 K CB -0.233 32.258 32.500 -0.015 0.000 0.713 7 K HN 0.071 nan 8.250 nan 0.000 0.442 8 T N 1.500 116.039 114.554 -0.025 0.000 2.708 8 T HA -0.108 4.246 4.350 0.007 0.000 0.266 8 T C 1.589 176.279 174.700 -0.017 0.000 1.037 8 T CA 1.373 63.461 62.100 -0.019 0.000 1.146 8 T CB -0.268 68.594 68.868 -0.010 0.000 0.865 8 T HN 0.199 nan 8.240 nan 0.000 0.435 9 N N 0.876 119.566 118.700 -0.016 0.000 2.120 9 N HA -0.065 4.679 4.740 0.007 0.000 0.188 9 N C 1.963 177.468 175.510 -0.009 0.000 1.024 9 N CA 0.781 53.827 53.050 -0.006 0.000 0.852 9 N CB -0.759 37.726 38.487 -0.004 0.000 1.003 9 N HN 0.207 nan 8.380 nan 0.000 0.424 10 V N 1.377 121.254 119.914 -0.063 0.000 2.358 10 V HA -0.161 3.963 4.120 0.007 0.000 0.246 10 V C 2.211 178.261 176.094 -0.073 0.000 1.047 10 V CA 1.393 63.612 62.300 -0.136 0.000 1.035 10 V CB -0.346 31.221 31.823 -0.426 0.000 0.658 10 V HN 0.272 nan 8.190 nan 0.000 0.452 11 K N 0.058 120.413 120.400 -0.075 0.000 2.103 11 K HA -0.167 4.157 4.320 0.007 0.000 0.207 11 K C 2.275 178.907 176.600 0.053 0.000 1.048 11 K CA 1.525 57.806 56.287 -0.009 0.000 0.930 11 K CB -0.387 32.098 32.500 -0.025 0.000 0.716 11 K HN 0.490 nan 8.250 nan 0.000 0.444 12 A N 1.338 124.179 122.820 0.036 0.000 1.841 12 A HA -0.116 4.208 4.320 0.007 0.000 0.214 12 A C 2.373 180.002 177.584 0.075 0.000 1.195 12 A CA 1.866 53.930 52.037 0.045 0.000 0.611 12 A CB -0.900 18.119 19.000 0.031 0.000 0.835 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 A N -1.667 121.212 122.820 0.098 0.000 1.883 13 A HA -0.227 4.097 4.320 0.007 0.000 0.217 13 A C 2.165 179.851 177.584 0.170 0.000 1.186 13 A CA 1.466 53.587 52.037 0.141 0.000 0.624 13 A CB -0.964 18.143 19.000 0.179 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.444 14 W N 0.622 121.919 121.300 -0.004 0.000 2.425 14 W HA -0.098 4.566 4.660 0.008 0.000 0.277 14 W C 2.103 178.623 176.519 0.001 0.000 1.231 14 W CA 1.154 58.499 57.345 0.000 0.000 1.248 14 W CB -0.282 29.148 29.460 -0.050 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 G N 0.903 109.753 108.800 0.083 0.000 2.440 15 G HA2 -0.283 3.681 3.960 0.007 0.000 0.218 15 G HA3 -0.283 3.681 3.960 0.007 0.000 0.218 15 G C 1.604 176.462 174.900 -0.071 0.000 1.154 15 G CA 0.754 45.856 45.100 0.004 0.000 0.767 15 G HN 0.076 nan 8.290 nan 0.000 0.552 16 K N 0.254 120.625 120.400 -0.049 0.000 2.155 16 K HA 0.060 4.384 4.320 0.007 0.000 0.203 16 K C 2.599 179.144 176.600 -0.092 0.000 1.052 16 K CA 0.458 56.721 56.287 -0.040 0.000 0.948 16 K CB -0.473 32.039 32.500 0.020 0.000 0.728 16 K HN 0.277 nan 8.250 nan 0.000 0.448 17 V N 1.106 120.896 119.914 -0.207 0.000 2.332 17 V HA -0.233 3.891 4.120 0.007 0.000 0.248 17 V C 1.986 177.820 176.094 -0.432 0.000 1.055 17 V CA 1.769 63.846 62.300 -0.372 0.000 1.038 17 V CB -1.310 30.043 31.823 -0.782 0.000 0.651 17 V HN 0.553 nan 8.190 nan 0.000 0.450 18 G N 0.515 109.080 108.800 -0.393 0.000 2.667 18 G HA2 -0.428 3.536 3.960 0.007 0.000 0.379 18 G HA3 -0.428 3.536 3.960 0.007 0.000 0.379 18 G C 1.308 175.991 174.900 -0.362 0.000 1.236 18 G CA 1.441 46.356 45.100 -0.307 0.000 0.946 18 G HN 1.097 nan 8.290 nan 0.000 0.573 19 A N -1.381 121.205 122.820 -0.390 0.000 2.186 19 A HA 0.001 4.325 4.320 0.007 0.000 0.219 19 A C 1.853 179.142 177.584 -0.491 0.000 1.159 19 A CA 2.122 53.915 52.037 -0.407 0.000 0.680 19 A CB -0.523 18.230 19.000 -0.412 0.000 0.787 19 A HN 0.706 nan 8.150 nan 0.000 0.467 20 H N -0.953 117.839 119.070 -0.462 0.000 2.539 20 H HA 0.283 4.843 4.556 0.007 0.000 0.267 20 H C 2.296 177.152 175.328 -0.787 0.000 0.982 20 H CA 0.560 56.195 56.048 -0.689 0.000 1.146 20 H CB -0.312 28.822 29.762 -1.046 0.000 1.382 20 H HN 0.546 nan 8.280 nan 0.000 0.577 21 A N 1.052 123.574 122.820 -0.497 0.000 1.903 21 A HA -0.196 4.128 4.320 0.007 0.000 0.219 21 A C 2.799 180.298 177.584 -0.141 0.000 1.191 21 A CA 1.911 53.730 52.037 -0.362 0.000 0.638 21 A CB -1.205 17.673 19.000 -0.204 0.000 0.823 21 A HN 0.464 nan 8.150 nan 0.000 0.451 22 G N -0.497 108.241 108.800 -0.102 0.000 2.446 22 G HA2 -0.227 3.737 3.960 0.007 0.000 0.217 22 G HA3 -0.227 3.737 3.960 0.007 0.000 0.217 22 G C 1.394 176.290 174.900 -0.006 0.000 1.168 22 G CA 1.067 46.153 45.100 -0.024 0.000 0.771 22 G HN 0.707 nan 8.290 nan 0.000 0.551 23 E N -0.310 119.860 120.200 -0.050 0.000 2.077 23 E HA -0.147 4.207 4.350 0.007 0.000 0.193 23 E C 2.291 178.970 176.600 0.132 0.000 0.989 23 E CA 1.028 57.439 56.400 0.018 0.000 0.800 23 E CB -0.259 29.436 29.700 -0.008 0.000 0.746 23 E HN 0.478 nan 8.360 nan 0.000 0.452 24 Y N 0.891 121.118 120.300 -0.122 0.000 2.181 24 Y HA -0.076 4.478 4.550 0.007 0.000 0.288 24 Y C 2.640 178.525 175.900 -0.025 0.000 1.146 24 Y CA 0.967 58.989 58.100 -0.130 0.000 1.164 24 Y CB -1.358 36.997 38.460 -0.176 0.000 0.982 24 Y HN 0.089 nan 8.280 nan 0.000 0.515 25 G N -0.121 108.782 108.800 0.172 0.000 2.491 25 G HA2 -0.273 3.691 3.960 0.007 0.000 0.218 25 G HA3 -0.273 3.691 3.960 0.007 0.000 0.218 25 G C 1.997 176.945 174.900 0.079 0.000 1.180 25 G CA 1.651 46.824 45.100 0.122 0.000 0.774 25 G HN 0.470 nan 8.290 nan 0.000 0.562 26 A N 0.554 123.425 122.820 0.084 0.000 1.902 26 A HA -0.044 4.280 4.320 0.007 0.000 0.217 26 A C 2.180 179.811 177.584 0.077 0.000 1.181 26 A CA 2.083 54.174 52.037 0.089 0.000 0.623 26 A CB -0.527 18.528 19.000 0.092 0.000 0.818 26 A HN 0.508 nan 8.150 nan 0.000 0.443 27 E N -0.152 120.096 120.200 0.081 0.000 2.085 27 E HA -0.148 4.206 4.350 0.007 0.000 0.194 27 E C 2.120 178.724 176.600 0.006 0.000 0.994 27 E CA 1.120 57.555 56.400 0.058 0.000 0.801 27 E CB -0.266 29.472 29.700 0.063 0.000 0.743 27 E HN 0.541 nan 8.360 nan 0.000 0.453 28 A N 0.940 123.761 122.820 0.002 0.000 1.902 28 A HA -0.150 4.174 4.320 0.007 0.000 0.217 28 A C 2.199 179.717 177.584 -0.111 0.000 1.181 28 A CA 1.188 53.203 52.037 -0.036 0.000 0.623 28 A CB -0.657 18.345 19.000 0.003 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -0.855 120.281 121.223 -0.145 0.000 2.017 29 L HA -0.224 4.120 4.340 0.007 0.000 0.208 29 L C 2.679 179.289 176.870 -0.432 0.000 1.073 29 L CA 1.955 56.557 54.840 -0.396 0.000 0.745 29 L CB -0.549 41.366 42.059 -0.240 0.000 0.894 29 L HN 0.610 nan 8.230 nan 0.000 0.432 30 E N 0.428 120.575 120.200 -0.088 0.000 2.077 30 E HA -0.231 4.123 4.350 0.007 0.000 0.193 30 E C 2.361 178.951 176.600 -0.015 0.000 0.989 30 E CA 1.079 57.510 56.400 0.051 0.000 0.800 30 E CB 0.100 29.866 29.700 0.110 0.000 0.746 30 E HN 0.348 nan 8.360 nan 0.000 0.452 31 R N -0.032 120.431 120.500 -0.062 0.000 2.081 31 R HA -0.122 4.222 4.340 0.007 0.000 0.235 31 R C 2.544 178.810 176.300 -0.056 0.000 1.131 31 R CA 1.708 57.769 56.100 -0.065 0.000 0.960 31 R CB -0.329 29.928 30.300 -0.072 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.436 32 M N 0.050 119.595 119.600 -0.092 0.000 2.086 32 M HA -0.162 4.322 4.480 0.007 0.000 0.261 32 M C 1.379 177.709 176.300 0.051 0.000 1.067 32 M CA 1.773 57.078 55.300 0.009 0.000 1.116 32 M CB -0.032 32.460 32.600 -0.180 0.000 1.348 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.586 120.572 119.950 0.060 0.000 2.202 33 F HA -0.177 4.353 4.527 0.006 0.000 0.301 33 F C 2.089 177.899 175.800 0.017 0.000 1.082 33 F CA 1.191 59.212 58.000 0.036 0.000 1.313 33 F CB -1.033 37.961 39.000 -0.010 0.000 1.024 33 F HN 0.180 nan 8.300 nan 0.000 0.495 34 L N -1.721 119.585 121.223 0.138 0.000 2.127 34 L HA -0.091 4.253 4.340 0.007 0.000 0.203 34 L C 2.380 179.209 176.870 -0.068 0.000 1.080 34 L CA 0.867 55.727 54.840 0.034 0.000 0.768 34 L CB -0.567 41.489 42.059 -0.006 0.000 0.924 34 L HN -0.022 nan 8.230 nan 0.000 0.444 35 S N -0.805 114.784 115.700 -0.185 0.000 2.414 35 S HA 0.054 4.528 4.470 0.007 0.000 0.227 35 S C 0.434 174.614 174.600 -0.700 0.000 1.022 35 S CA 0.794 58.681 58.200 -0.522 0.000 0.958 35 S CB 0.067 62.776 63.200 -0.818 0.000 0.797 35 S HN 0.207 nan 8.310 nan 0.000 0.493 36 F N 0.710 120.706 119.950 0.077 0.000 2.622 36 F HA 0.365 4.896 4.527 0.007 0.000 0.338 36 F C -2.274 173.601 175.800 0.123 0.000 1.334 36 F CA -2.012 56.040 58.000 0.086 0.000 1.179 36 F CB 1.376 40.423 39.000 0.079 0.000 1.471 36 F HN -0.031 nan 8.300 nan 0.000 0.576 37 P HA -0.180 nan 4.420 nan 0.000 0.221 37 P C 1.791 179.208 177.300 0.194 0.000 1.145 37 P CA 1.561 64.771 63.100 0.183 0.000 0.795 37 P CB -0.180 31.583 31.700 0.105 0.000 0.775 38 T N -3.617 111.057 114.554 0.200 0.000 2.929 38 T HA -0.160 4.194 4.350 0.007 0.000 0.271 38 T C 1.650 176.489 174.700 0.231 0.000 1.085 38 T CA 1.883 64.084 62.100 0.167 0.000 1.125 38 T CB -1.782 67.174 68.868 0.147 0.000 0.874 38 T HN 0.251 nan 8.240 nan 0.000 0.494 39 T N 0.037 114.791 114.554 0.334 0.000 2.962 39 T HA 0.049 4.403 4.350 0.007 0.000 0.270 39 T C 1.776 176.820 174.700 0.573 0.000 1.088 39 T CA 0.625 63.010 62.100 0.475 0.000 1.127 39 T CB -0.456 68.668 68.868 0.425 0.000 0.883 39 T HN 0.444 nan 8.240 nan 0.000 0.493 40 K N 1.355 121.983 120.400 0.381 0.000 2.360 40 K HA -0.064 4.260 4.320 0.007 0.000 0.201 40 K C 2.568 179.237 176.600 0.114 0.000 1.046 40 K CA 1.525 57.910 56.287 0.164 0.000 0.945 40 K CB -0.450 32.047 32.500 -0.006 0.000 0.750 40 K HN 0.696 nan 8.250 nan 0.000 0.464 41 T N -1.855 112.725 114.554 0.042 0.000 2.977 41 T HA -0.152 4.203 4.350 0.007 0.000 0.271 41 T C 1.446 175.983 174.700 -0.272 0.000 1.105 41 T CA 0.885 62.892 62.100 -0.156 0.000 1.116 41 T CB -0.283 68.414 68.868 -0.285 0.000 0.878 41 T HN 0.179 nan 8.240 nan 0.000 0.509 42 Y N -0.062 120.255 120.300 0.029 0.000 2.511 42 Y HA 0.425 4.979 4.550 0.007 0.000 0.279 42 Y C 0.493 176.074 175.900 -0.532 0.000 1.157 42 Y CA -0.880 57.090 58.100 -0.215 0.000 1.300 42 Y CB 0.057 38.352 38.460 -0.276 0.000 1.052 42 Y HN 0.256 nan 8.280 nan 0.000 0.529 43 F N 0.102 119.987 119.950 -0.109 0.000 2.818 43 F HA 0.337 4.868 4.527 0.007 0.000 0.369 43 F C -1.739 173.895 175.800 -0.277 0.000 1.327 43 F CA -2.019 55.720 58.000 -0.436 0.000 1.211 43 F CB 0.544 39.108 39.000 -0.725 0.000 1.036 43 F HN -0.117 nan 8.300 nan 0.000 0.510 44 P HA -0.186 nan 4.420 nan 0.000 0.223 44 P C 1.103 178.496 177.300 0.154 0.000 1.151 44 P CA 1.555 64.705 63.100 0.083 0.000 0.787 44 P CB -0.161 31.579 31.700 0.067 0.000 0.788 45 H N -2.621 116.506 119.070 0.095 0.000 2.539 45 H HA 0.239 4.799 4.556 0.006 0.000 0.267 45 H C 0.271 175.808 175.328 0.348 0.000 0.982 45 H CA -0.565 55.586 56.048 0.173 0.000 1.146 45 H CB -1.061 28.796 29.762 0.159 0.000 1.382 45 H HN 0.137 nan 8.280 nan 0.000 0.577 46 F N 1.520 121.339 119.950 -0.218 0.000 2.432 46 F HA 0.184 4.714 4.527 0.005 0.000 0.329 46 F C 0.619 176.352 175.800 -0.112 0.000 1.076 46 F CA -1.380 56.512 58.000 -0.180 0.000 1.018 46 F CB 1.586 40.454 39.000 -0.219 0.000 1.201 46 F HN -0.021 nan 8.300 nan 0.000 0.489 47 D N 3.440 123.854 120.400 0.024 0.000 2.317 47 D HA 0.141 4.785 4.640 0.007 0.000 0.252 47 D C 0.208 176.507 176.300 -0.001 0.000 1.174 47 D CA 0.195 54.193 54.000 -0.004 0.000 0.866 47 D CB 1.001 41.778 40.800 -0.037 0.000 1.127 47 D HN 0.485 nan 8.370 nan 0.000 0.467 48 L N 2.651 123.859 121.223 -0.025 0.000 2.667 48 L HA 0.076 4.420 4.340 0.007 0.000 0.232 48 L C 0.905 177.781 176.870 0.009 0.000 1.138 48 L CA -0.269 54.533 54.840 -0.063 0.000 0.921 48 L CB -0.109 41.812 42.059 -0.230 0.000 1.180 48 L HN 0.282 nan 8.230 nan 0.000 0.487 49 S N -1.447 114.265 115.700 0.020 0.000 2.568 49 S HA 0.015 4.489 4.470 0.007 0.000 0.282 49 S C 0.100 174.757 174.600 0.095 0.000 1.338 49 S CA -0.517 57.715 58.200 0.053 0.000 1.045 49 S CB 0.519 63.738 63.200 0.031 0.000 0.873 49 S HN 0.268 nan 8.310 nan 0.000 0.516 50 H N 1.228 120.314 119.070 0.027 0.000 3.064 50 H HA 0.335 4.895 4.556 0.007 0.000 0.329 50 H C 1.588 176.932 175.328 0.025 0.000 1.020 50 H CA 1.297 57.366 56.048 0.034 0.000 1.402 50 H CB -0.355 29.422 29.762 0.026 0.000 1.379 50 H HN 1.159 nan 8.280 nan 0.000 0.594 51 G N 3.054 111.653 108.800 -0.336 0.000 2.179 51 G HA2 -0.314 3.650 3.960 0.007 0.000 0.260 51 G HA3 -0.314 3.650 3.960 0.007 0.000 0.260 51 G C 0.523 175.353 174.900 -0.116 0.000 0.977 51 G CA 0.609 45.518 45.100 -0.317 0.000 0.641 51 G HN 1.051 nan 8.290 nan 0.000 0.533 52 S N 0.299 115.971 115.700 -0.048 0.000 2.558 52 S HA 0.488 4.962 4.470 0.007 0.000 0.293 52 S C 1.867 176.441 174.600 -0.044 0.000 1.292 52 S CA 0.717 58.893 58.200 -0.039 0.000 1.063 52 S CB 1.138 64.327 63.200 -0.018 0.000 0.831 52 S HN 1.755 nan 8.310 nan 0.000 0.499 53 A N 4.048 126.829 122.820 -0.066 0.000 2.014 53 A HA -0.044 4.280 4.320 0.007 0.000 0.218 53 A C 2.226 179.752 177.584 -0.097 0.000 1.163 53 A CA 1.358 53.356 52.037 -0.064 0.000 0.652 53 A CB -0.618 18.345 19.000 -0.062 0.000 0.808 53 A HN 0.958 nan 8.150 nan 0.000 0.449 54 Q N -0.552 119.133 119.800 -0.191 0.000 2.046 54 Q HA -0.110 4.234 4.340 0.007 0.000 0.200 54 Q C 2.142 178.020 176.000 -0.204 0.000 0.975 54 Q CA 1.700 57.258 55.803 -0.409 0.000 0.836 54 Q CB -0.254 27.981 28.738 -0.838 0.000 0.896 54 Q HN 0.501 nan 8.270 nan 0.000 0.428 55 V N 1.191 121.097 119.914 -0.013 0.000 2.307 55 V HA -0.258 3.866 4.120 0.007 0.000 0.245 55 V C 2.088 178.283 176.094 0.169 0.000 1.045 55 V CA 1.682 64.108 62.300 0.209 0.000 1.024 55 V CB -0.454 31.504 31.823 0.225 0.000 0.651 55 V HN 0.293 nan 8.190 nan 0.000 0.449 56 K N 0.267 120.717 120.400 0.083 0.000 2.020 56 K HA -0.182 4.142 4.320 0.007 0.000 0.212 56 K C 2.264 178.911 176.600 0.079 0.000 1.050 56 K CA 1.744 58.072 56.287 0.068 0.000 0.929 56 K CB -0.816 31.701 32.500 0.028 0.000 0.714 56 K HN 0.558 nan 8.250 nan 0.000 0.443 57 G N 0.355 109.196 108.800 0.068 0.000 2.440 57 G HA2 -0.312 3.652 3.960 0.007 0.000 0.218 57 G HA3 -0.312 3.652 3.960 0.007 0.000 0.218 57 G C 1.351 176.347 174.900 0.160 0.000 1.154 57 G CA 1.398 46.548 45.100 0.083 0.000 0.767 57 G HN 0.376 nan 8.290 nan 0.000 0.552 58 H N 0.719 119.878 119.070 0.148 0.000 2.389 58 H HA 0.057 4.616 4.556 0.005 0.000 0.299 58 H C 2.680 178.128 175.328 0.200 0.000 1.081 58 H CA 1.640 57.840 56.048 0.253 0.000 1.345 58 H CB -0.568 29.482 29.762 0.480 0.000 1.393 58 H HN 0.223 nan 8.280 nan 0.000 0.520 59 G N 0.656 109.512 108.800 0.093 0.000 2.442 59 G HA2 -0.335 3.629 3.960 0.007 0.000 0.219 59 G HA3 -0.335 3.629 3.960 0.007 0.000 0.219 59 G C 1.729 176.640 174.900 0.018 0.000 1.141 59 G CA 0.874 45.994 45.100 0.032 0.000 0.763 59 G HN 0.426 nan 8.290 nan 0.000 0.554 60 K N 0.566 120.989 120.400 0.038 0.000 2.057 60 K HA -0.076 4.248 4.320 0.007 0.000 0.207 60 K C 2.512 179.137 176.600 0.042 0.000 1.049 60 K CA 1.303 57.616 56.287 0.042 0.000 0.931 60 K CB -0.187 32.339 32.500 0.043 0.000 0.714 60 K HN 0.234 nan 8.250 nan 0.000 0.440 61 K N 0.229 120.643 120.400 0.022 0.000 2.032 61 K HA -0.119 4.205 4.320 0.007 0.000 0.209 61 K C 2.082 178.686 176.600 0.006 0.000 1.048 61 K CA 1.503 57.808 56.287 0.030 0.000 0.927 61 K CB -0.124 32.413 32.500 0.063 0.000 0.712 61 K HN -0.028 nan 8.250 nan 0.000 0.441 62 V N 1.409 121.271 119.914 -0.086 0.000 2.261 62 V HA -0.275 3.850 4.120 0.007 0.000 0.246 62 V C 2.370 178.508 176.094 0.073 0.000 1.047 62 V CA 2.106 64.387 62.300 -0.031 0.000 1.015 62 V CB -0.737 31.035 31.823 -0.084 0.000 0.642 62 V HN 0.392 nan 8.190 nan 0.000 0.446 63 A N -0.118 122.773 122.820 0.119 0.000 1.940 63 A HA -0.275 4.049 4.320 0.007 0.000 0.219 63 A C 1.952 179.693 177.584 0.262 0.000 1.176 63 A CA 2.185 54.379 52.037 0.262 0.000 0.631 63 A CB -0.657 18.482 19.000 0.232 0.000 0.814 63 A HN 0.562 nan 8.150 nan 0.000 0.446 64 D N -0.080 120.416 120.400 0.161 0.000 2.144 64 D HA 0.007 4.651 4.640 0.007 0.000 0.200 64 D C 2.196 178.567 176.300 0.118 0.000 0.978 64 D CA 1.374 55.461 54.000 0.146 0.000 0.833 64 D CB -0.415 40.447 40.800 0.102 0.000 0.961 64 D HN 0.430 nan 8.370 nan 0.000 0.470 65 A N 0.538 123.412 122.820 0.089 0.000 1.933 65 A HA -0.107 4.217 4.320 0.007 0.000 0.218 65 A C 2.321 179.921 177.584 0.027 0.000 1.175 65 A CA 0.821 52.894 52.037 0.060 0.000 0.628 65 A CB -0.676 18.358 19.000 0.056 0.000 0.814 65 A HN 0.207 nan 8.150 nan 0.000 0.444 66 L N -0.860 120.367 121.223 0.007 0.000 2.056 66 L HA -0.143 4.201 4.340 0.007 0.000 0.207 66 L C 2.769 179.480 176.870 -0.265 0.000 1.078 66 L CA 1.702 56.452 54.840 -0.149 0.000 0.749 66 L CB -0.879 41.021 42.059 -0.264 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.611 113.928 114.554 -0.024 0.000 2.720 67 T HA -0.204 4.150 4.350 0.007 0.000 0.268 67 T C 1.682 176.414 174.700 0.054 0.000 1.037 67 T CA 1.780 63.936 62.100 0.094 0.000 1.144 67 T CB -0.336 68.743 68.868 0.352 0.000 0.864 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 N N 1.403 120.157 118.700 0.091 0.000 2.120 68 N HA -0.046 4.698 4.740 0.007 0.000 0.188 68 N C 1.911 177.529 175.510 0.180 0.000 1.024 68 N CA 1.529 54.672 53.050 0.155 0.000 0.852 68 N CB -0.483 38.070 38.487 0.110 0.000 1.003 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.023 122.850 122.820 0.089 0.000 1.877 69 A HA -0.076 4.248 4.320 0.007 0.000 0.216 69 A C 2.446 180.121 177.584 0.151 0.000 1.186 69 A CA 1.710 53.823 52.037 0.127 0.000 0.620 69 A CB -0.954 18.109 19.000 0.105 0.000 0.822 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N -0.119 119.796 119.914 0.002 0.000 2.343 70 V HA -0.253 3.871 4.120 0.007 0.000 0.247 70 V C 3.047 179.102 176.094 -0.064 0.000 1.051 70 V CA 1.951 64.159 62.300 -0.154 0.000 1.036 70 V CB -1.232 30.377 31.823 -0.356 0.000 0.654 70 V HN 0.619 nan 8.190 nan 0.000 0.451 71 A N -0.719 122.085 122.820 -0.027 0.000 1.972 71 A HA -0.202 4.122 4.320 0.007 0.000 0.219 71 A C 1.558 178.994 177.584 -0.246 0.000 1.169 71 A CA 1.662 53.633 52.037 -0.110 0.000 0.635 71 A CB -0.600 18.343 19.000 -0.096 0.000 0.810 71 A HN 0.741 nan 8.150 nan 0.000 0.446 72 H N -1.686 117.393 119.070 0.014 0.000 2.539 72 H HA 0.353 4.917 4.556 0.012 0.000 0.293 72 H C 1.100 176.446 175.328 0.031 0.000 1.156 72 H CA 0.071 56.130 56.048 0.019 0.000 1.012 72 H CB 0.479 30.251 29.762 0.018 0.000 1.600 72 H HN 0.140 nan 8.280 nan 0.000 0.538 73 V N 0.201 120.171 119.914 0.094 0.000 2.490 73 V HA -0.224 3.900 4.120 0.007 0.000 0.250 73 V C 1.315 177.460 176.094 0.085 0.000 1.061 73 V CA 2.025 64.391 62.300 0.109 0.000 1.064 73 V CB 0.053 31.912 31.823 0.059 0.000 0.670 73 V HN 0.615 nan 8.190 nan 0.000 0.461 74 D N -0.500 119.936 120.400 0.060 0.000 2.363 74 D HA -0.035 4.609 4.640 0.007 0.000 0.220 74 D C 0.648 176.980 176.300 0.053 0.000 0.994 74 D CA 1.058 55.086 54.000 0.046 0.000 0.890 74 D CB 0.178 40.996 40.800 0.030 0.000 0.906 74 D HN 0.600 nan 8.370 nan 0.000 0.530 75 D N -0.657 119.789 120.400 0.077 0.000 3.007 75 D HA 0.126 4.770 4.640 0.007 0.000 0.363 75 D C 1.325 177.656 176.300 0.052 0.000 1.474 75 D CA -0.117 53.921 54.000 0.064 0.000 0.767 75 D CB 0.005 40.858 40.800 0.089 0.000 1.227 75 D HN -0.207 nan 8.370 nan 0.000 0.471 76 M N 0.130 119.754 119.600 0.041 0.000 2.108 76 M HA -0.025 4.459 4.480 0.007 0.000 0.261 76 M C -0.872 175.413 176.300 -0.025 0.000 1.066 76 M CA 1.796 57.104 55.300 0.013 0.000 1.107 76 M CB -0.785 31.812 32.600 -0.006 0.000 1.356 76 M HN 0.135 nan 8.290 nan 0.000 0.406 77 P HA -0.118 nan 4.420 nan 0.000 0.216 77 P C 0.385 177.666 177.300 -0.032 0.000 1.150 77 P CA 1.450 64.529 63.100 -0.035 0.000 0.837 77 P CB -0.195 31.488 31.700 -0.028 0.000 0.786 78 N N -0.794 117.890 118.700 -0.028 0.000 2.173 78 N HA -0.030 4.714 4.740 0.007 0.000 0.184 78 N C 1.813 177.278 175.510 -0.075 0.000 1.025 78 N CA 1.019 54.046 53.050 -0.038 0.000 0.852 78 N CB -0.644 37.827 38.487 -0.025 0.000 0.998 78 N HN -0.033 nan 8.380 nan 0.000 0.427 79 A N 0.518 123.270 122.820 -0.113 0.000 1.978 79 A HA -0.043 4.281 4.320 0.007 0.000 0.220 79 A C 1.622 179.137 177.584 -0.114 0.000 1.170 79 A CA 1.127 53.038 52.037 -0.209 0.000 0.636 79 A CB -0.434 18.384 19.000 -0.304 0.000 0.810 79 A HN 0.243 nan 8.150 nan 0.000 0.448 80 L N 0.323 121.505 121.223 -0.067 0.000 2.769 80 L HA 0.040 4.384 4.340 0.007 0.000 0.240 80 L C 2.269 179.125 176.870 -0.023 0.000 1.163 80 L CA 0.523 55.338 54.840 -0.041 0.000 0.962 80 L CB -0.008 42.020 42.059 -0.052 0.000 1.258 80 L HN 0.513 nan 8.230 nan 0.000 0.513 81 S N 0.869 116.554 115.700 -0.025 0.000 2.365 81 S HA -0.301 4.173 4.470 0.007 0.000 0.225 81 S C 2.195 176.803 174.600 0.012 0.000 1.039 81 S CA 1.301 59.496 58.200 -0.008 0.000 1.033 81 S CB -0.387 62.809 63.200 -0.007 0.000 0.887 81 S HN 0.401 nan 8.310 nan 0.000 0.447 82 A N 1.512 124.342 122.820 0.018 0.000 1.902 82 A HA 0.082 4.406 4.320 0.007 0.000 0.217 82 A C 2.266 179.890 177.584 0.065 0.000 1.181 82 A CA 1.567 53.626 52.037 0.038 0.000 0.623 82 A CB -0.834 18.186 19.000 0.034 0.000 0.818 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 L N -0.059 121.213 121.223 0.081 0.000 2.093 83 L HA -0.072 4.272 4.340 0.007 0.000 0.208 83 L C 2.746 179.740 176.870 0.208 0.000 1.085 83 L CA 2.100 57.041 54.840 0.167 0.000 0.755 83 L CB -0.741 41.399 42.059 0.134 0.000 0.904 83 L HN 0.338 nan 8.230 nan 0.000 0.435 84 S N -0.602 115.148 115.700 0.082 0.000 2.368 84 S HA -0.181 4.293 4.470 0.007 0.000 0.225 84 S C 1.585 176.190 174.600 0.009 0.000 1.030 84 S CA 1.251 59.478 58.200 0.045 0.000 0.999 84 S CB -0.331 62.859 63.200 -0.016 0.000 0.844 84 S HN 0.460 nan 8.310 nan 0.000 0.459 85 D N 1.283 121.678 120.400 -0.008 0.000 2.092 85 D HA -0.096 4.548 4.640 0.007 0.000 0.193 85 D C 1.945 178.204 176.300 -0.069 0.000 0.994 85 D CA 0.781 54.747 54.000 -0.056 0.000 0.828 85 D CB -0.526 40.312 40.800 0.064 0.000 0.963 85 D HN 0.194 nan 8.370 nan 0.000 0.450 86 L N 0.444 121.680 121.223 0.022 0.000 2.012 86 L HA -0.202 4.142 4.340 0.007 0.000 0.210 86 L C 2.090 178.906 176.870 -0.089 0.000 1.073 86 L CA 1.962 56.793 54.840 -0.016 0.000 0.748 86 L CB -0.598 41.459 42.059 -0.002 0.000 0.891 86 L HN 0.085 nan 8.230 nan 0.000 0.431 87 H N -1.132 117.939 119.070 0.002 0.000 2.428 87 H HA 0.079 4.638 4.556 0.004 0.000 0.296 87 H C 2.086 177.327 175.328 -0.145 0.000 1.062 87 H CA 1.272 57.355 56.048 0.058 0.000 1.350 87 H CB -0.204 29.724 29.762 0.277 0.000 1.403 87 H HN 0.499 nan 8.280 nan 0.000 0.533 88 A N -0.050 122.628 122.820 -0.238 0.000 1.898 88 A HA -0.102 4.222 4.320 0.007 0.000 0.214 88 A C 1.427 178.663 177.584 -0.580 0.000 1.183 88 A CA 1.347 52.906 52.037 -0.796 0.000 0.622 88 A CB -0.041 18.533 19.000 -0.711 0.000 0.824 88 A HN 0.400 nan 8.150 nan 0.000 0.444 89 H N -1.545 117.410 119.070 -0.192 0.000 2.681 89 H HA 0.172 4.729 4.556 0.002 0.000 0.268 89 H C 1.798 177.056 175.328 -0.117 0.000 0.967 89 H CA 1.372 57.336 56.048 -0.139 0.000 1.233 89 H CB 0.281 29.994 29.762 -0.081 0.000 1.445 89 H HN 0.632 nan 8.280 nan 0.000 0.494 90 K N 0.709 121.104 120.400 -0.008 0.000 2.216 90 K HA 0.133 4.457 4.320 0.007 0.000 0.207 90 K C 1.793 178.346 176.600 -0.079 0.000 1.041 90 K CA 0.206 56.469 56.287 -0.039 0.000 0.966 90 K CB 0.183 32.657 32.500 -0.043 0.000 0.955 90 K HN -0.013 nan 8.250 nan 0.000 0.468 91 L N 0.834 121.983 121.223 -0.123 0.000 2.072 91 L HA 0.096 4.441 4.340 0.007 0.000 0.205 91 L C 0.463 177.295 176.870 -0.064 0.000 1.079 91 L CA 0.651 55.414 54.840 -0.130 0.000 0.752 91 L CB -0.258 41.656 42.059 -0.243 0.000 0.906 91 L HN 0.270 nan 8.230 nan 0.000 0.436 92 R N -0.233 120.206 120.500 -0.103 0.000 3.267 92 R HA -0.127 4.218 4.340 0.007 0.000 0.254 92 R C -0.767 175.589 176.300 0.093 0.000 0.993 92 R CA -0.228 55.809 56.100 -0.104 0.000 0.670 92 R CB -2.037 28.224 30.300 -0.066 0.000 1.125 92 R HN 0.070 nan 8.270 nan 0.000 0.434 93 V N 1.177 121.169 119.914 0.129 0.000 2.508 93 V HA 0.015 4.139 4.120 0.007 0.000 0.281 93 V C 1.208 177.441 176.094 0.232 0.000 1.041 93 V CA -0.219 62.042 62.300 -0.066 0.000 1.016 93 V CB 1.288 32.938 31.823 -0.289 0.000 0.984 93 V HN 0.248 nan 8.190 nan 0.000 0.478 94 D N 6.406 126.930 120.400 0.207 0.000 2.533 94 D HA 0.007 4.651 4.640 0.007 0.000 0.236 94 D C -1.556 174.867 176.300 0.204 0.000 1.137 94 D CA -0.999 53.154 54.000 0.255 0.000 0.867 94 D CB 1.786 42.726 40.800 0.234 0.000 1.170 94 D HN 0.280 nan 8.370 nan 0.000 0.474 95 P HA -0.152 nan 4.420 nan 0.000 0.218 95 P C 1.470 178.864 177.300 0.156 0.000 1.146 95 P CA 0.501 63.657 63.100 0.093 0.000 0.813 95 P CB 0.289 31.893 31.700 -0.161 0.000 0.778 96 V N -0.545 119.418 119.914 0.081 0.000 2.594 96 V HA -0.249 3.875 4.120 0.007 0.000 0.253 96 V C 1.683 177.783 176.094 0.010 0.000 1.069 96 V CA 1.950 64.271 62.300 0.034 0.000 1.082 96 V CB -1.481 30.356 31.823 0.022 0.000 0.680 96 V HN 0.199 nan 8.190 nan 0.000 0.469 97 N N -0.182 118.520 118.700 0.002 0.000 2.309 97 N HA -0.070 4.674 4.740 0.007 0.000 0.182 97 N C 1.553 176.949 175.510 -0.191 0.000 1.018 97 N CA 0.999 53.975 53.050 -0.124 0.000 0.876 97 N CB -0.285 38.078 38.487 -0.207 0.000 0.972 97 N HN 0.446 nan 8.380 nan 0.000 0.434 98 F N 1.451 121.337 119.950 -0.107 0.000 2.171 98 F HA -0.076 4.455 4.527 0.006 0.000 0.300 98 F C 2.070 177.810 175.800 -0.099 0.000 1.090 98 F CA 1.023 58.956 58.000 -0.111 0.000 1.293 98 F CB -0.122 38.790 39.000 -0.147 0.000 1.013 98 F HN -0.057 nan 8.300 nan 0.000 0.486 99 K N 0.248 120.682 120.400 0.057 0.000 2.147 99 K HA -0.145 4.179 4.320 0.007 0.000 0.205 99 K C 1.941 178.505 176.600 -0.061 0.000 1.049 99 K CA 1.166 57.448 56.287 -0.008 0.000 0.936 99 K CB -0.351 32.120 32.500 -0.049 0.000 0.722 99 K HN 0.336 nan 8.250 nan 0.000 0.446 100 L N 0.623 121.749 121.223 -0.162 0.000 2.072 100 L HA -0.111 4.233 4.340 0.007 0.000 0.205 100 L C 2.420 179.254 176.870 -0.059 0.000 1.079 100 L CA 0.713 55.377 54.840 -0.294 0.000 0.752 100 L CB -0.395 41.359 42.059 -0.508 0.000 0.906 100 L HN 0.200 nan 8.230 nan 0.000 0.436 101 L N -0.566 120.622 121.223 -0.058 0.000 2.056 101 L HA -0.190 4.154 4.340 0.007 0.000 0.207 101 L C 2.724 179.611 176.870 0.029 0.000 1.078 101 L CA 1.211 56.035 54.840 -0.027 0.000 0.749 101 L CB -0.059 41.957 42.059 -0.072 0.000 0.901 101 L HN 0.258 nan 8.230 nan 0.000 0.433 102 S N -1.050 114.680 115.700 0.049 0.000 2.359 102 S HA -0.305 4.169 4.470 0.007 0.000 0.224 102 S C 1.802 176.477 174.600 0.126 0.000 1.035 102 S CA 1.736 59.986 58.200 0.083 0.000 1.018 102 S CB -0.501 62.745 63.200 0.077 0.000 0.876 102 S HN 0.623 nan 8.310 nan 0.000 0.448 103 H N 0.551 119.652 119.070 0.051 0.000 2.319 103 H HA -0.081 4.479 4.556 0.006 0.000 0.299 103 H C 2.161 177.543 175.328 0.090 0.000 1.092 103 H CA 1.833 57.933 56.048 0.087 0.000 1.302 103 H CB -0.768 29.051 29.762 0.095 0.000 1.373 103 H HN 0.386 nan 8.280 nan 0.000 0.497 104 C N 0.002 119.296 119.300 -0.010 0.000 2.425 104 C HA -0.067 4.397 4.460 0.007 0.000 0.277 104 C C 2.779 177.715 174.990 -0.090 0.000 1.280 104 C CA 0.485 59.452 59.018 -0.085 0.000 1.744 104 C CB -1.076 26.677 27.740 0.022 0.000 1.989 104 C HN 0.532 nan 8.230 nan 0.000 0.491 105 L N 0.470 121.685 121.223 -0.014 0.000 2.046 105 L HA -0.082 4.262 4.340 0.007 0.000 0.208 105 L C 2.349 179.223 176.870 0.007 0.000 1.077 105 L CA 1.656 56.519 54.840 0.038 0.000 0.747 105 L CB -1.318 40.809 42.059 0.113 0.000 0.896 105 L HN 0.356 nan 8.230 nan 0.000 0.432 106 L N -1.885 119.331 121.223 -0.012 0.000 2.056 106 L HA -0.199 4.145 4.340 0.007 0.000 0.207 106 L C 2.448 179.155 176.870 -0.272 0.000 1.078 106 L CA 0.585 55.401 54.840 -0.040 0.000 0.749 106 L CB -0.403 41.689 42.059 0.056 0.000 0.901 106 L HN 0.048 nan 8.230 nan 0.000 0.433 107 V N -0.583 119.141 119.914 -0.317 0.000 2.295 107 V HA -0.293 3.831 4.120 0.007 0.000 0.246 107 V C 2.540 178.434 176.094 -0.333 0.000 1.049 107 V CA 2.350 64.435 62.300 -0.360 0.000 1.024 107 V CB -0.711 30.899 31.823 -0.355 0.000 0.648 107 V HN 0.488 nan 8.190 nan 0.000 0.447 108 T N 0.596 115.006 114.554 -0.240 0.000 2.684 108 T HA -0.168 4.186 4.350 0.007 0.000 0.267 108 T C 1.874 176.406 174.700 -0.279 0.000 1.036 108 T CA 1.683 63.659 62.100 -0.207 0.000 1.148 108 T CB -0.334 68.452 68.868 -0.138 0.000 0.863 108 T HN 0.312 nan 8.240 nan 0.000 0.436 109 L N 0.739 121.802 121.223 -0.266 0.000 2.046 109 L HA -0.079 4.265 4.340 0.007 0.000 0.208 109 L C 3.073 179.667 176.870 -0.459 0.000 1.077 109 L CA 1.215 55.907 54.840 -0.246 0.000 0.747 109 L CB -0.727 41.319 42.059 -0.022 0.000 0.896 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N 0.152 122.465 122.820 -0.845 0.000 1.902 110 A HA -0.167 4.157 4.320 0.007 0.000 0.217 110 A C 2.506 179.766 177.584 -0.540 0.000 1.181 110 A CA 1.759 53.136 52.037 -1.100 0.000 0.623 110 A CB -0.714 17.526 19.000 -1.267 0.000 0.818 110 A HN 0.398 nan 8.150 nan 0.000 0.443 111 A N -1.838 120.696 122.820 -0.476 0.000 2.067 111 A HA -0.123 4.201 4.320 0.007 0.000 0.219 111 A C 1.920 179.161 177.584 -0.571 0.000 1.158 111 A CA 1.433 53.185 52.037 -0.476 0.000 0.661 111 A CB -0.639 18.052 19.000 -0.516 0.000 0.801 111 A HN 0.688 nan 8.150 nan 0.000 0.452 112 H N -1.712 117.145 119.070 -0.356 0.000 2.654 112 H HA 0.324 4.885 4.556 0.007 0.000 0.264 112 H C -0.098 175.149 175.328 -0.135 0.000 0.954 112 H CA 0.389 56.262 56.048 -0.291 0.000 1.199 112 H CB 0.455 29.872 29.762 -0.575 0.000 1.446 112 H HN 0.313 nan 8.280 nan 0.000 0.516 113 L N 2.810 124.012 121.223 -0.036 0.000 2.732 113 L HA 0.203 4.547 4.340 0.007 0.000 0.246 113 L C -1.723 175.176 176.870 0.049 0.000 1.407 113 L CA -1.234 53.630 54.840 0.041 0.000 0.861 113 L CB 1.532 43.649 42.059 0.097 0.000 1.161 113 L HN -0.074 nan 8.230 nan 0.000 0.510 114 P HA -0.199 nan 4.420 nan 0.000 0.218 114 P C 1.412 178.758 177.300 0.075 0.000 1.148 114 P CA 1.404 64.523 63.100 0.032 0.000 0.822 114 P CB 0.540 32.236 31.700 -0.007 0.000 0.784 115 A N 0.273 123.131 122.820 0.063 0.000 1.897 115 A HA -0.139 4.185 4.320 0.007 0.000 0.215 115 A C 2.074 179.707 177.584 0.082 0.000 1.181 115 A CA 1.486 53.560 52.037 0.062 0.000 0.620 115 A CB -0.966 18.061 19.000 0.046 0.000 0.821 115 A HN 0.102 nan 8.150 nan 0.000 0.443 116 E N -1.317 118.946 120.200 0.106 0.000 2.299 116 E HA 0.078 4.432 4.350 0.007 0.000 0.193 116 E C 0.265 176.960 176.600 0.158 0.000 0.998 116 E CA 0.082 56.551 56.400 0.115 0.000 0.851 116 E CB -0.164 29.608 29.700 0.119 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.492 117 F N 2.584 122.548 119.950 0.023 0.000 2.666 117 F HA 0.098 4.628 4.527 0.006 0.000 0.362 117 F C 0.363 176.191 175.800 0.046 0.000 1.190 117 F CA -0.438 57.576 58.000 0.023 0.000 1.328 117 F CB -0.651 38.337 39.000 -0.019 0.000 1.682 117 F HN -0.192 nan 8.300 nan 0.000 0.623 118 T N 0.205 114.717 114.554 -0.070 0.000 2.788 118 T HA 0.238 4.592 4.350 0.007 0.000 0.287 118 T C -1.533 173.074 174.700 -0.156 0.000 1.007 118 T CA -1.589 60.471 62.100 -0.065 0.000 1.005 118 T CB 1.183 70.032 68.868 -0.032 0.000 1.012 118 T HN 0.076 nan 8.240 nan 0.000 0.530 119 P HA -0.046 nan 4.420 nan 0.000 0.216 119 P C 1.528 178.762 177.300 -0.110 0.000 1.150 119 P CA 1.462 64.506 63.100 -0.093 0.000 0.843 119 P CB -0.259 31.409 31.700 -0.053 0.000 0.787 120 A N -1.027 121.745 122.820 -0.081 0.000 1.929 120 A HA -0.083 4.241 4.320 0.007 0.000 0.216 120 A C 2.243 179.788 177.584 -0.065 0.000 1.176 120 A CA 1.329 53.328 52.037 -0.063 0.000 0.628 120 A CB -1.411 17.566 19.000 -0.039 0.000 0.816 120 A HN 0.028 nan 8.150 nan 0.000 0.444 121 V N -0.637 119.224 119.914 -0.089 0.000 2.453 121 V HA -0.231 3.893 4.120 0.007 0.000 0.247 121 V C 2.350 178.377 176.094 -0.112 0.000 1.048 121 V CA 2.023 64.276 62.300 -0.078 0.000 1.049 121 V CB -1.026 30.756 31.823 -0.068 0.000 0.672 121 V HN 0.850 nan 8.190 nan 0.000 0.457 122 H N 0.476 119.272 119.070 -0.457 0.000 2.319 122 H HA -0.195 4.365 4.556 0.006 0.000 0.299 122 H C 2.270 177.498 175.328 -0.167 0.000 1.092 122 H CA 1.505 57.219 56.048 -0.557 0.000 1.302 122 H CB 0.100 29.388 29.762 -0.789 0.000 1.373 122 H HN 0.407 nan 8.280 nan 0.000 0.497 123 A N 0.168 122.955 122.820 -0.054 0.000 1.883 123 A HA -0.184 4.140 4.320 0.007 0.000 0.217 123 A C 2.591 180.194 177.584 0.032 0.000 1.186 123 A CA 1.906 53.911 52.037 -0.053 0.000 0.624 123 A CB -0.796 18.154 19.000 -0.084 0.000 0.822 123 A HN 0.512 nan 8.150 nan 0.000 0.444 124 S N -0.227 115.493 115.700 0.034 0.000 2.383 124 S HA -0.046 4.428 4.470 0.007 0.000 0.227 124 S C 1.808 176.488 174.600 0.134 0.000 1.026 124 S CA 1.317 59.554 58.200 0.062 0.000 0.981 124 S CB -0.413 62.806 63.200 0.031 0.000 0.818 124 S HN 0.492 nan 8.310 nan 0.000 0.472 125 L N 1.049 122.367 121.223 0.158 0.000 2.093 125 L HA -0.148 4.196 4.340 0.007 0.000 0.208 125 L C 2.340 179.374 176.870 0.274 0.000 1.085 125 L CA 1.391 56.382 54.840 0.251 0.000 0.755 125 L CB -0.499 41.725 42.059 0.274 0.000 0.904 125 L HN 0.293 nan 8.230 nan 0.000 0.435 126 D N 0.037 120.577 120.400 0.234 0.000 2.097 126 D HA -0.195 4.449 4.640 0.007 0.000 0.195 126 D C 2.189 178.564 176.300 0.125 0.000 0.989 126 D CA 1.286 55.404 54.000 0.196 0.000 0.827 126 D CB 0.203 41.116 40.800 0.188 0.000 0.966 126 D HN 0.085 nan 8.370 nan 0.000 0.456 127 K N -0.743 119.723 120.400 0.109 0.000 2.057 127 K HA -0.132 4.192 4.320 0.007 0.000 0.207 127 K C 2.032 178.684 176.600 0.087 0.000 1.049 127 K CA 0.926 57.258 56.287 0.075 0.000 0.931 127 K CB -0.335 32.205 32.500 0.068 0.000 0.714 127 K HN 0.207 nan 8.250 nan 0.000 0.440 128 F N 1.857 121.811 119.950 0.007 0.000 2.095 128 F HA -0.176 4.354 4.527 0.006 0.000 0.298 128 F C 1.720 177.506 175.800 -0.023 0.000 1.104 128 F CA 1.387 59.379 58.000 -0.015 0.000 1.232 128 F CB -0.244 38.747 39.000 -0.015 0.000 0.987 128 F HN -0.109 nan 8.300 nan 0.000 0.475 129 L N -0.228 120.928 121.223 -0.111 0.000 2.141 129 L HA -0.119 4.225 4.340 0.007 0.000 0.209 129 L C 2.757 179.516 176.870 -0.185 0.000 1.094 129 L CA 0.930 55.643 54.840 -0.211 0.000 0.763 129 L CB -1.071 40.998 42.059 0.016 0.000 0.908 129 L HN 0.259 nan 8.230 nan 0.000 0.437 130 A N -0.587 122.171 122.820 -0.104 0.000 1.902 130 A HA -0.188 4.136 4.320 0.007 0.000 0.217 130 A C 2.515 180.001 177.584 -0.162 0.000 1.181 130 A CA 2.058 54.035 52.037 -0.101 0.000 0.623 130 A CB -0.576 18.393 19.000 -0.051 0.000 0.818 130 A HN 0.356 nan 8.150 nan 0.000 0.443 131 S N -0.396 115.192 115.700 -0.186 0.000 2.356 131 S HA -0.136 4.338 4.470 0.007 0.000 0.223 131 S C 1.898 176.335 174.600 -0.273 0.000 1.032 131 S CA 1.416 59.497 58.200 -0.198 0.000 1.005 131 S CB -0.516 62.589 63.200 -0.159 0.000 0.867 131 S HN 0.338 nan 8.310 nan 0.000 0.449 132 V N 1.732 121.400 119.914 -0.410 0.000 2.332 132 V HA -0.188 3.936 4.120 0.007 0.000 0.248 132 V C 2.437 178.346 176.094 -0.309 0.000 1.055 132 V CA 1.959 64.024 62.300 -0.392 0.000 1.038 132 V CB -0.901 30.612 31.823 -0.517 0.000 0.651 132 V HN 0.431 nan 8.190 nan 0.000 0.450 133 S N -0.491 115.037 115.700 -0.287 0.000 2.368 133 S HA -0.204 4.270 4.470 0.007 0.000 0.225 133 S C 2.085 176.399 174.600 -0.476 0.000 1.030 133 S CA 1.913 59.891 58.200 -0.371 0.000 0.999 133 S CB -0.449 62.624 63.200 -0.211 0.000 0.844 133 S HN 0.693 nan 8.310 nan 0.000 0.459 134 T N 2.247 116.607 114.554 -0.323 0.000 2.684 134 T HA -0.096 4.258 4.350 0.007 0.000 0.267 134 T C 1.936 176.473 174.700 -0.273 0.000 1.036 134 T CA 1.424 63.357 62.100 -0.279 0.000 1.148 134 T CB -0.538 68.216 68.868 -0.190 0.000 0.863 134 T HN 0.183 nan 8.240 nan 0.000 0.436 135 V N 1.436 121.207 119.914 -0.239 0.000 2.343 135 V HA -0.109 4.015 4.120 0.007 0.000 0.247 135 V C 2.424 178.388 176.094 -0.217 0.000 1.051 135 V CA 1.470 63.656 62.300 -0.190 0.000 1.036 135 V CB -0.631 31.099 31.823 -0.155 0.000 0.654 135 V HN 0.460 nan 8.190 nan 0.000 0.451 136 L N 0.487 121.519 121.223 -0.318 0.000 2.376 136 L HA -0.064 4.280 4.340 0.007 0.000 0.219 136 L C 2.078 178.725 176.870 -0.372 0.000 1.133 136 L CA 1.672 56.312 54.840 -0.333 0.000 0.816 136 L CB -0.593 41.200 42.059 -0.444 0.000 0.933 136 L HN 0.580 nan 8.230 nan 0.000 0.449 137 T N -5.519 108.711 114.554 -0.540 0.000 3.129 137 T HA 0.059 4.413 4.350 0.007 0.000 0.267 137 T C 1.570 176.083 174.700 -0.311 0.000 1.018 137 T CA 0.322 62.028 62.100 -0.658 0.000 0.903 137 T CB 0.209 68.474 68.868 -1.006 0.000 1.067 137 T HN 0.252 nan 8.240 nan 0.000 0.549 138 S N 1.629 117.229 115.700 -0.166 0.000 2.489 138 S HA 0.094 4.568 4.470 0.007 0.000 0.228 138 S C 1.478 176.077 174.600 -0.001 0.000 0.995 138 S CA 0.020 58.166 58.200 -0.090 0.000 0.934 138 S CB -0.376 62.772 63.200 -0.087 0.000 0.771 138 S HN 0.539 nan 8.310 nan 0.000 0.522 139 K N -0.215 120.218 120.400 0.054 0.000 2.397 139 K HA 0.293 4.617 4.320 0.007 0.000 0.202 139 K C 0.401 177.071 176.600 0.116 0.000 1.022 139 K CA -0.224 56.098 56.287 0.059 0.000 1.141 139 K CB -0.049 32.433 32.500 -0.030 0.000 0.857 139 K HN 0.418 nan 8.250 nan 0.000 0.514 140 Y N 1.884 122.143 120.300 -0.069 0.000 2.274 140 Y HA -0.214 4.340 4.550 0.006 0.000 0.290 140 Y C 1.080 177.003 175.900 0.038 0.000 1.145 140 Y CA 0.647 58.730 58.100 -0.027 0.000 1.203 140 Y CB 0.315 38.758 38.460 -0.028 0.000 0.984 140 Y HN 0.145 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.169 56.100 0.115 0.000 0.921 141 R CB 0.000 30.361 30.300 0.102 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535