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 1yff_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.211 176.094 0.196 0.000 1.182 1 V CA 0.000 62.374 62.300 0.123 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 H N 4.449 123.509 119.070 -0.016 0.000 3.008 2 H HA 0.503 5.057 4.556 -0.002 0.000 0.268 2 H C -0.686 174.624 175.328 -0.029 0.000 1.323 2 H CA -0.398 55.637 56.048 -0.021 0.000 1.401 2 H CB 1.329 31.081 29.762 -0.017 0.000 1.556 2 H HN 0.466 nan 8.280 nan 0.000 0.502 3 L N 2.676 123.922 121.223 0.039 0.000 2.289 3 L HA 0.129 4.467 4.340 -0.003 0.000 0.285 3 L C 0.718 177.572 176.870 -0.028 0.000 1.049 3 L CA -0.172 54.663 54.840 -0.010 0.000 0.804 3 L CB 1.638 43.669 42.059 -0.046 0.000 1.195 3 L HN 0.465 nan 8.230 nan 0.000 0.428 4 T N 5.504 120.042 114.554 -0.028 0.000 2.919 4 T HA 0.094 4.442 4.350 -0.003 0.000 0.302 4 T C -1.653 173.018 174.700 -0.047 0.000 1.031 4 T CA -0.684 61.397 62.100 -0.032 0.000 1.127 4 T CB 1.155 70.008 68.868 -0.026 0.000 0.952 4 T HN 0.448 nan 8.240 nan 0.000 0.540 5 P HA -0.105 nan 4.420 nan 0.000 0.217 5 P C 1.381 178.652 177.300 -0.047 0.000 1.148 5 P CA 0.986 64.058 63.100 -0.046 0.000 0.828 5 P CB 0.241 31.918 31.700 -0.039 0.000 0.783 6 K N -0.144 120.230 120.400 -0.043 0.000 2.217 6 K HA -0.100 4.219 4.320 -0.003 0.000 0.202 6 K C 1.858 178.423 176.600 -0.059 0.000 1.051 6 K CA 1.106 57.368 56.287 -0.043 0.000 0.952 6 K CB -0.098 32.380 32.500 -0.035 0.000 0.736 6 K HN 0.079 nan 8.250 nan 0.000 0.453 7 E N 0.122 120.280 120.200 -0.069 0.000 2.158 7 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 7 E C 1.665 178.186 176.600 -0.131 0.000 0.982 7 E CA 0.868 57.209 56.400 -0.099 0.000 0.823 7 E CB 0.199 29.843 29.700 -0.092 0.000 0.766 7 E HN 0.243 nan 8.360 nan 0.000 0.468 8 K N 0.370 120.706 120.400 -0.107 0.000 2.097 8 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 8 K C 2.300 178.839 176.600 -0.101 0.000 1.050 8 K CA 1.103 57.321 56.287 -0.115 0.000 0.938 8 K CB 0.037 32.484 32.500 -0.088 0.000 0.718 8 K HN -0.077 nan 8.250 nan 0.000 0.442 9 S N 0.945 116.601 115.700 -0.074 0.000 2.371 9 S HA -0.091 4.378 4.470 -0.003 0.000 0.224 9 S C 2.142 176.714 174.600 -0.046 0.000 1.029 9 S CA 1.093 59.264 58.200 -0.049 0.000 0.978 9 S CB -0.134 63.044 63.200 -0.036 0.000 0.833 9 S HN 0.412 nan 8.310 nan 0.000 0.466 10 A N 1.060 123.840 122.820 -0.065 0.000 1.972 10 A HA -0.016 4.303 4.320 -0.003 0.000 0.219 10 A C 2.286 179.834 177.584 -0.061 0.000 1.169 10 A CA 1.242 53.245 52.037 -0.057 0.000 0.635 10 A CB -0.723 18.233 19.000 -0.073 0.000 0.810 10 A HN 0.337 nan 8.150 nan 0.000 0.446 11 V N 0.404 120.219 119.914 -0.165 0.000 2.255 11 V HA -0.217 3.901 4.120 -0.003 0.000 0.243 11 V C 3.041 179.139 176.094 0.005 0.000 1.038 11 V CA 2.459 64.589 62.300 -0.284 0.000 1.008 11 V CB -1.312 30.181 31.823 -0.551 0.000 0.645 11 V HN 0.813 nan 8.190 nan 0.000 0.449 12 T N -0.790 113.759 114.554 -0.007 0.000 2.833 12 T HA -0.145 4.204 4.350 -0.003 0.000 0.269 12 T C 1.875 176.657 174.700 0.136 0.000 1.054 12 T CA 1.502 63.654 62.100 0.086 0.000 1.135 12 T CB -0.497 68.386 68.868 0.025 0.000 0.869 12 T HN 0.450 nan 8.240 nan 0.000 0.466 13 A N 1.262 124.130 122.820 0.080 0.000 1.930 13 A HA 0.223 4.541 4.320 -0.003 0.000 0.217 13 A C 2.390 180.022 177.584 0.079 0.000 1.175 13 A CA 1.043 53.121 52.037 0.069 0.000 0.627 13 A CB -0.693 18.327 19.000 0.034 0.000 0.815 13 A HN 0.491 nan 8.150 nan 0.000 0.443 14 L N -1.657 119.622 121.223 0.093 0.000 2.209 14 L HA -0.030 4.308 4.340 -0.003 0.000 0.207 14 L C 2.157 179.081 176.870 0.089 0.000 1.094 14 L CA 1.153 55.983 54.840 -0.016 0.000 0.790 14 L CB -0.563 41.504 42.059 0.013 0.000 0.932 14 L HN 0.772 nan 8.230 nan 0.000 0.447 15 W N 0.776 122.122 121.300 0.077 0.000 2.519 15 W HA -0.073 4.586 4.660 -0.003 0.000 0.266 15 W C 1.731 178.312 176.519 0.103 0.000 1.253 15 W CA 1.029 58.448 57.345 0.124 0.000 1.274 15 W CB 0.019 29.578 29.460 0.164 0.000 1.114 15 W HN 0.272 nan 8.180 nan 0.000 0.596 16 G N 0.347 109.267 108.800 0.199 0.000 2.572 16 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.216 16 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.216 16 G C 1.403 176.343 174.900 0.066 0.000 1.133 16 G CA 0.321 45.488 45.100 0.112 0.000 0.791 16 G HN 0.196 nan 8.290 nan 0.000 0.538 17 K N -0.083 120.379 120.400 0.103 0.000 2.374 17 K HA 0.234 4.552 4.320 -0.003 0.000 0.196 17 K C 0.112 176.819 176.600 0.179 0.000 1.023 17 K CA -0.293 56.095 56.287 0.169 0.000 1.103 17 K CB 1.122 33.806 32.500 0.307 0.000 0.848 17 K HN 0.084 nan 8.250 nan 0.000 0.528 18 V N 3.016 122.958 119.914 0.046 0.000 2.572 18 V HA -0.030 4.088 4.120 -0.003 0.000 0.291 18 V C 0.354 176.320 176.094 -0.214 0.000 1.039 18 V CA -0.534 61.687 62.300 -0.131 0.000 1.055 18 V CB 0.714 32.197 31.823 -0.567 0.000 0.969 18 V HN 0.273 nan 8.190 nan 0.000 0.482 19 N N 4.463 123.028 118.700 -0.225 0.000 2.402 19 N HA 0.015 4.754 4.740 -0.003 0.000 0.259 19 N C 1.000 176.387 175.510 -0.205 0.000 1.167 19 N CA 0.001 52.946 53.050 -0.174 0.000 0.949 19 N CB 1.416 39.821 38.487 -0.137 0.000 1.212 19 N HN 0.562 nan 8.380 nan 0.000 0.493 20 V N 0.577 120.392 119.914 -0.164 0.000 2.720 20 V HA -0.115 4.004 4.120 -0.003 0.000 0.256 20 V C 1.120 177.162 176.094 -0.086 0.000 1.082 20 V CA 1.425 63.644 62.300 -0.135 0.000 1.101 20 V CB -0.203 31.571 31.823 -0.082 0.000 0.693 20 V HN 0.354 nan 8.190 nan 0.000 0.479 21 D N 0.166 120.522 120.400 -0.074 0.000 2.240 21 D HA 0.017 4.656 4.640 -0.003 0.000 0.206 21 D C 2.226 178.496 176.300 -0.050 0.000 0.963 21 D CA 1.269 55.241 54.000 -0.047 0.000 0.863 21 D CB 0.259 41.038 40.800 -0.034 0.000 0.973 21 D HN 0.656 nan 8.370 nan 0.000 0.501 22 E N -0.077 120.079 120.200 -0.073 0.000 2.175 22 E HA 0.021 4.369 4.350 -0.003 0.000 0.195 22 E C 2.256 178.792 176.600 -0.106 0.000 0.934 22 E CA 0.037 56.400 56.400 -0.061 0.000 0.870 22 E CB 0.424 30.115 29.700 -0.015 0.000 0.838 22 E HN -0.079 nan 8.360 nan 0.000 0.474 23 V N 1.564 121.341 119.914 -0.228 0.000 2.278 23 V HA -0.279 3.839 4.120 -0.003 0.000 0.251 23 V C 2.384 178.369 176.094 -0.181 0.000 1.062 23 V CA 2.278 64.386 62.300 -0.320 0.000 1.038 23 V CB -1.079 30.449 31.823 -0.491 0.000 0.646 23 V HN 0.441 nan 8.190 nan 0.000 0.447 24 G N -0.356 108.371 108.800 -0.121 0.000 2.422 24 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.218 24 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.218 24 G C 1.575 176.467 174.900 -0.013 0.000 1.146 24 G CA 0.862 45.940 45.100 -0.038 0.000 0.769 24 G HN 0.623 nan 8.290 nan 0.000 0.547 25 G N 0.114 108.902 108.800 -0.019 0.000 2.471 25 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.219 25 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.219 25 G C 1.562 176.454 174.900 -0.013 0.000 1.125 25 G CA 0.798 45.898 45.100 0.000 0.000 0.775 25 G HN 0.516 nan 8.290 nan 0.000 0.548 26 E N 0.162 120.343 120.200 -0.031 0.000 2.170 26 E HA 0.126 4.474 4.350 -0.003 0.000 0.191 26 E C 2.851 179.424 176.600 -0.044 0.000 0.981 26 E CA 0.450 56.831 56.400 -0.031 0.000 0.830 26 E CB 0.029 29.724 29.700 -0.010 0.000 0.775 26 E HN 0.392 nan 8.360 nan 0.000 0.470 27 A N 1.254 124.047 122.820 -0.046 0.000 1.873 27 A HA -0.146 4.173 4.320 -0.003 0.000 0.215 27 A C 2.128 179.712 177.584 0.001 0.000 1.186 27 A CA 0.920 52.937 52.037 -0.033 0.000 0.616 27 A CB -0.485 18.489 19.000 -0.043 0.000 0.823 27 A HN 0.216 nan 8.150 nan 0.000 0.442 28 L N 0.031 121.261 121.223 0.011 0.000 2.093 28 L HA 0.055 4.394 4.340 -0.003 0.000 0.208 28 L C 2.385 179.223 176.870 -0.055 0.000 1.085 28 L CA 2.049 56.889 54.840 0.000 0.000 0.755 28 L CB -0.897 41.169 42.059 0.011 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 G N -0.720 108.052 108.800 -0.047 0.000 2.421 29 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.216 29 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.216 29 G C 1.760 176.616 174.900 -0.074 0.000 1.171 29 G CA 0.777 45.842 45.100 -0.059 0.000 0.775 29 G HN 0.376 nan 8.290 nan 0.000 0.543 30 R N -0.628 119.828 120.500 -0.073 0.000 2.115 30 R HA 0.095 4.433 4.340 -0.003 0.000 0.226 30 R C 2.455 178.692 176.300 -0.105 0.000 1.100 30 R CA 0.711 56.750 56.100 -0.102 0.000 0.980 30 R CB -0.394 29.842 30.300 -0.106 0.000 0.875 30 R HN 0.365 nan 8.270 nan 0.000 0.445 31 L N 0.994 122.199 121.223 -0.029 0.000 2.083 31 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 31 L C 1.753 178.603 176.870 -0.032 0.000 1.083 31 L CA 1.674 56.548 54.840 0.057 0.000 0.752 31 L CB -0.107 42.015 42.059 0.106 0.000 0.899 31 L HN 0.122 nan 8.230 nan 0.000 0.433 32 L N -2.136 119.041 121.223 -0.078 0.000 2.313 32 L HA -0.060 4.278 4.340 -0.003 0.000 0.214 32 L C 2.098 178.895 176.870 -0.122 0.000 1.119 32 L CA 0.186 54.970 54.840 -0.094 0.000 0.809 32 L CB -0.340 41.660 42.059 -0.099 0.000 0.933 32 L HN 0.097 nan 8.230 nan 0.000 0.449 33 V N -1.389 118.438 119.914 -0.145 0.000 2.492 33 V HA -0.084 4.035 4.120 -0.003 0.000 0.241 33 V C 2.225 178.181 176.094 -0.231 0.000 1.041 33 V CA 0.840 63.049 62.300 -0.152 0.000 1.057 33 V CB 0.437 32.182 31.823 -0.130 0.000 0.711 33 V HN 0.124 nan 8.190 nan 0.000 0.468 34 V N -1.286 118.411 119.914 -0.362 0.000 2.453 34 V HA -0.089 4.030 4.120 -0.003 0.000 0.247 34 V C 0.693 176.300 176.094 -0.812 0.000 1.048 34 V CA 1.276 63.204 62.300 -0.619 0.000 1.049 34 V CB -0.575 30.730 31.823 -0.863 0.000 0.672 34 V HN 0.598 nan 8.190 nan 0.000 0.457 35 Y N -0.778 119.277 120.300 -0.409 0.000 2.863 35 Y HA 0.415 4.964 4.550 -0.003 0.000 0.348 35 Y C -1.916 173.451 175.900 -0.887 0.000 1.028 35 Y CA -3.181 54.325 58.100 -0.990 0.000 1.213 35 Y CB 0.439 38.188 38.460 -1.185 0.000 1.120 35 Y HN 0.144 nan 8.280 nan 0.000 0.598 36 P HA -0.208 nan 4.420 nan 0.000 0.217 36 P C 1.272 178.575 177.300 0.005 0.000 1.148 36 P CA 1.889 64.927 63.100 -0.103 0.000 0.828 36 P CB -0.047 31.672 31.700 0.033 0.000 0.783 37 W N -0.071 121.313 121.300 0.140 0.000 2.468 37 W HA -0.107 4.553 4.660 -0.001 0.000 0.262 37 W C 1.452 178.076 176.519 0.175 0.000 1.241 37 W CA 1.488 58.902 57.345 0.115 0.000 1.232 37 W CB -2.488 27.034 29.460 0.103 0.000 1.124 37 W HN -0.046 nan 8.180 nan 0.000 0.597 38 T N -1.997 112.563 114.554 0.011 0.000 3.085 38 T HA -0.090 4.258 4.350 -0.003 0.000 0.263 38 T C 1.526 176.478 174.700 0.420 0.000 1.127 38 T CA 1.226 63.514 62.100 0.312 0.000 1.103 38 T CB -0.443 68.507 68.868 0.136 0.000 0.921 38 T HN 0.460 nan 8.240 nan 0.000 0.510 39 Q N 1.016 120.948 119.800 0.220 0.000 2.364 39 Q HA -0.032 4.306 4.340 -0.003 0.000 0.207 39 Q C 2.480 178.560 176.000 0.134 0.000 0.970 39 Q CA 0.964 56.891 55.803 0.206 0.000 0.888 39 Q CB -0.205 28.593 28.738 0.100 0.000 0.951 39 Q HN 0.759 nan 8.270 nan 0.000 0.469 40 R N -0.385 120.116 120.500 0.002 0.000 2.237 40 R HA -0.075 4.263 4.340 -0.003 0.000 0.219 40 R C 1.070 177.168 176.300 -0.337 0.000 1.080 40 R CA 1.129 57.111 56.100 -0.197 0.000 0.995 40 R CB -0.217 29.894 30.300 -0.315 0.000 0.875 40 R HN 0.149 nan 8.270 nan 0.000 0.462 41 F N -0.189 119.685 119.950 -0.126 0.000 2.743 41 F HA 0.222 4.747 4.527 -0.003 0.000 0.297 41 F C 0.187 175.513 175.800 -0.790 0.000 1.131 41 F CA 0.117 57.852 58.000 -0.441 0.000 1.426 41 F CB 0.434 39.088 39.000 -0.576 0.000 1.116 41 F HN -0.100 nan 8.300 nan 0.000 0.583 42 F N -0.327 119.564 119.950 -0.099 0.000 2.597 42 F HA 0.262 4.787 4.527 -0.003 0.000 0.336 42 F C 1.001 176.732 175.800 -0.114 0.000 1.432 42 F CA -0.610 57.181 58.000 -0.348 0.000 1.120 42 F CB -0.114 38.490 39.000 -0.661 0.000 1.253 42 F HN -0.100 nan 8.300 nan 0.000 0.546 43 E N 0.016 120.256 120.200 0.066 0.000 2.216 43 E HA -0.115 4.234 4.350 -0.003 0.000 0.192 43 E C 1.995 178.690 176.600 0.157 0.000 0.988 43 E CA 1.252 57.707 56.400 0.091 0.000 0.834 43 E CB 0.140 29.860 29.700 0.033 0.000 0.772 43 E HN 0.430 nan 8.360 nan 0.000 0.479 44 S N -0.379 115.458 115.700 0.228 0.000 2.603 44 S HA 0.052 4.521 4.470 -0.003 0.000 0.220 44 S C 1.427 176.265 174.600 0.397 0.000 0.967 44 S CA -0.064 58.300 58.200 0.272 0.000 0.920 44 S CB -0.321 63.031 63.200 0.253 0.000 0.773 44 S HN 0.191 nan 8.310 nan 0.000 0.529 45 F N 2.353 122.365 119.950 0.103 0.000 2.615 45 F HA 0.305 4.831 4.527 -0.002 0.000 0.297 45 F C 1.954 177.784 175.800 0.051 0.000 1.124 45 F CA 0.279 58.330 58.000 0.085 0.000 1.451 45 F CB 0.032 39.096 39.000 0.107 0.000 1.103 45 F HN 0.577 nan 8.300 nan 0.000 0.569 46 G N 0.293 109.223 108.800 0.216 0.000 2.445 46 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.212 46 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.212 46 G C -1.138 173.823 174.900 0.102 0.000 1.217 46 G CA -0.469 44.702 45.100 0.118 0.000 1.002 46 G HN 0.074 nan 8.290 nan 0.000 0.574 47 D N 1.234 121.675 120.400 0.068 0.000 2.389 47 D HA 0.402 5.040 4.640 -0.003 0.000 0.263 47 D C 1.162 177.494 176.300 0.054 0.000 1.255 47 D CA 0.396 54.426 54.000 0.051 0.000 0.914 47 D CB -0.057 40.762 40.800 0.032 0.000 1.116 47 D HN 0.477 nan 8.370 nan 0.000 0.502 48 L N 2.838 124.092 121.223 0.051 0.000 3.358 48 L HA 0.064 4.403 4.340 -0.003 0.000 0.301 48 L C 1.823 178.708 176.870 0.024 0.000 1.276 48 L CA -0.166 54.698 54.840 0.040 0.000 1.028 48 L CB 0.248 42.341 42.059 0.057 0.000 1.421 48 L HN 0.301 nan 8.230 nan 0.000 0.604 49 S N -1.153 114.560 115.700 0.021 0.000 2.357 49 S HA -0.045 4.423 4.470 -0.003 0.000 0.221 49 S C 1.127 175.730 174.600 0.004 0.000 1.031 49 S CA 0.988 59.196 58.200 0.014 0.000 0.982 49 S CB -0.485 62.724 63.200 0.015 0.000 0.853 49 S HN 0.462 nan 8.310 nan 0.000 0.458 50 T N -1.586 112.968 114.554 -0.000 0.000 2.940 50 T HA 0.576 4.924 4.350 -0.003 0.000 0.288 50 T C -2.522 172.168 174.700 -0.016 0.000 1.033 50 T CA -2.058 60.037 62.100 -0.008 0.000 1.033 50 T CB 1.530 70.394 68.868 -0.007 0.000 1.079 50 T HN -0.179 nan 8.240 nan 0.000 0.496 51 P HA -0.063 nan 4.420 nan 0.000 0.216 51 P C 0.584 177.865 177.300 -0.031 0.000 1.150 51 P CA 1.158 64.236 63.100 -0.037 0.000 0.843 51 P CB -0.047 31.626 31.700 -0.046 0.000 0.787 52 D N -1.001 119.385 120.400 -0.024 0.000 2.178 52 D HA -0.079 4.559 4.640 -0.003 0.000 0.202 52 D C 1.956 178.249 176.300 -0.013 0.000 0.974 52 D CA 1.175 55.163 54.000 -0.019 0.000 0.841 52 D CB -0.525 40.266 40.800 -0.016 0.000 0.953 52 D HN 0.083 nan 8.370 nan 0.000 0.478 53 A N 0.235 123.050 122.820 -0.008 0.000 1.968 53 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 53 A C 2.235 179.821 177.584 0.004 0.000 1.169 53 A CA 0.654 52.691 52.037 -0.000 0.000 0.638 53 A CB -0.418 18.585 19.000 0.005 0.000 0.812 53 A HN 0.131 nan 8.150 nan 0.000 0.446 54 V N -0.058 119.853 119.914 -0.004 0.000 2.323 54 V HA -0.222 3.896 4.120 -0.003 0.000 0.244 54 V C 2.599 178.688 176.094 -0.008 0.000 1.041 54 V CA 1.821 64.118 62.300 -0.005 0.000 1.025 54 V CB -0.660 31.147 31.823 -0.026 0.000 0.656 54 V HN 0.475 nan 8.190 nan 0.000 0.451 55 M N 0.747 120.337 119.600 -0.017 0.000 2.200 55 M HA 0.044 4.523 4.480 -0.003 0.000 0.265 55 M C 2.170 178.465 176.300 -0.009 0.000 1.066 55 M CA 1.814 57.104 55.300 -0.017 0.000 1.127 55 M CB -1.640 30.945 32.600 -0.025 0.000 1.379 55 M HN 0.426 nan 8.290 nan 0.000 0.420 56 G N 0.265 109.061 108.800 -0.007 0.000 2.920 56 G HA2 -0.088 3.871 3.960 -0.003 0.000 0.208 56 G HA3 -0.088 3.871 3.960 -0.003 0.000 0.208 56 G C 0.675 175.573 174.900 -0.002 0.000 1.159 56 G CA -0.227 44.869 45.100 -0.006 0.000 0.784 56 G HN 0.392 nan 8.290 nan 0.000 0.535 57 N N 0.989 119.691 118.700 0.004 0.000 2.452 57 N HA 0.114 4.852 4.740 -0.003 0.000 0.266 57 N C -1.621 173.887 175.510 -0.004 0.000 1.175 57 N CA -1.256 51.799 53.050 0.008 0.000 0.945 57 N CB 2.016 40.525 38.487 0.035 0.000 1.063 57 N HN -0.116 nan 8.380 nan 0.000 0.472 58 P HA -0.072 nan 4.420 nan 0.000 0.217 58 P C 1.027 178.285 177.300 -0.069 0.000 1.150 58 P CA 1.111 64.188 63.100 -0.038 0.000 0.832 58 P CB 0.401 32.075 31.700 -0.043 0.000 0.787 59 K N -0.578 119.740 120.400 -0.136 0.000 2.148 59 K HA -0.025 4.293 4.320 -0.003 0.000 0.204 59 K C 1.908 178.401 176.600 -0.177 0.000 1.050 59 K CA 0.990 57.072 56.287 -0.341 0.000 0.942 59 K CB -0.840 31.253 32.500 -0.678 0.000 0.724 59 K HN 0.112 nan 8.250 nan 0.000 0.446 60 V N 1.632 121.576 119.914 0.051 0.000 2.379 60 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 60 V C 2.165 178.330 176.094 0.118 0.000 1.044 60 V CA 1.573 63.979 62.300 0.176 0.000 1.036 60 V CB -0.301 31.581 31.823 0.097 0.000 0.664 60 V HN 0.285 nan 8.190 nan 0.000 0.453 61 K N 0.419 120.850 120.400 0.052 0.000 2.057 61 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 61 K C 2.298 178.924 176.600 0.043 0.000 1.049 61 K CA 1.489 57.795 56.287 0.032 0.000 0.931 61 K CB -0.403 32.102 32.500 0.008 0.000 0.714 61 K HN 0.456 nan 8.250 nan 0.000 0.440 62 A N 0.751 123.595 122.820 0.040 0.000 1.930 62 A HA -0.202 4.117 4.320 -0.003 0.000 0.217 62 A C 1.939 179.586 177.584 0.106 0.000 1.175 62 A CA 1.691 53.756 52.037 0.046 0.000 0.627 62 A CB -0.632 18.372 19.000 0.007 0.000 0.815 62 A HN 0.351 nan 8.150 nan 0.000 0.443 63 H N -0.560 118.564 119.070 0.091 0.000 2.436 63 H HA 0.089 4.643 4.556 -0.003 0.000 0.294 63 H C 2.099 177.536 175.328 0.182 0.000 1.048 63 H CA 1.411 57.579 56.048 0.200 0.000 1.353 63 H CB -0.401 29.618 29.762 0.428 0.000 1.414 63 H HN 0.337 nan 8.280 nan 0.000 0.536 64 G N 0.303 109.161 108.800 0.097 0.000 2.443 64 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.219 64 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.219 64 G C 1.670 176.587 174.900 0.027 0.000 1.131 64 G CA 0.575 45.703 45.100 0.045 0.000 0.775 64 G HN 0.394 nan 8.290 nan 0.000 0.547 65 K N 0.480 120.895 120.400 0.025 0.000 2.097 65 K HA -0.026 4.293 4.320 -0.003 0.000 0.205 65 K C 2.338 178.965 176.600 0.045 0.000 1.050 65 K CA 0.973 57.277 56.287 0.029 0.000 0.938 65 K CB -0.112 32.402 32.500 0.023 0.000 0.718 65 K HN 0.200 nan 8.250 nan 0.000 0.442 66 K N 0.083 120.488 120.400 0.008 0.000 2.155 66 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 66 K C 1.931 178.555 176.600 0.039 0.000 1.052 66 K CA 0.828 57.121 56.287 0.010 0.000 0.948 66 K CB 0.202 32.684 32.500 -0.031 0.000 0.728 66 K HN -0.017 nan 8.250 nan 0.000 0.448 67 V N 1.457 121.383 119.914 0.020 0.000 2.358 67 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 67 V C 2.118 178.438 176.094 0.378 0.000 1.047 67 V CA 1.202 63.597 62.300 0.158 0.000 1.035 67 V CB -0.304 31.620 31.823 0.170 0.000 0.658 67 V HN 0.206 nan 8.190 nan 0.000 0.452 68 L N 1.343 122.754 121.223 0.314 0.000 2.141 68 L HA 0.010 4.348 4.340 -0.003 0.000 0.209 68 L C 2.318 179.458 176.870 0.451 0.000 1.094 68 L CA 2.150 57.234 54.840 0.407 0.000 0.763 68 L CB -1.073 41.092 42.059 0.177 0.000 0.908 68 L HN 0.302 nan 8.230 nan 0.000 0.437 69 G N -1.589 107.378 108.800 0.278 0.000 2.443 69 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.219 69 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.219 69 G C 1.530 176.561 174.900 0.217 0.000 1.131 69 G CA 0.599 45.837 45.100 0.230 0.000 0.775 69 G HN 0.546 nan 8.290 nan 0.000 0.547 70 A N -0.066 122.886 122.820 0.219 0.000 2.021 70 A HA 0.348 4.667 4.320 -0.003 0.000 0.216 70 A C 2.016 179.725 177.584 0.210 0.000 1.163 70 A CA 0.531 52.663 52.037 0.159 0.000 0.676 70 A CB -0.310 18.782 19.000 0.153 0.000 0.818 70 A HN 0.285 nan 8.150 nan 0.000 0.453 71 F N 0.424 120.535 119.950 0.269 0.000 2.206 71 F HA -0.085 4.440 4.527 -0.003 0.000 0.298 71 F C 2.697 178.530 175.800 0.055 0.000 1.090 71 F CA 1.580 59.701 58.000 0.201 0.000 1.323 71 F CB 0.040 39.172 39.000 0.220 0.000 1.028 71 F HN 0.142 nan 8.300 nan 0.000 0.492 72 S N -0.650 115.281 115.700 0.384 0.000 2.402 72 S HA -0.199 4.270 4.470 -0.003 0.000 0.229 72 S C 1.704 176.376 174.600 0.121 0.000 1.021 72 S CA 1.275 59.640 58.200 0.275 0.000 0.974 72 S CB -0.307 63.207 63.200 0.524 0.000 0.800 72 S HN 0.345 nan 8.310 nan 0.000 0.484 73 D N 1.299 121.770 120.400 0.118 0.000 2.178 73 D HA -0.024 4.614 4.640 -0.003 0.000 0.202 73 D C 1.936 178.259 176.300 0.038 0.000 0.974 73 D CA 1.082 55.117 54.000 0.057 0.000 0.841 73 D CB -0.453 40.316 40.800 -0.053 0.000 0.953 73 D HN 0.431 nan 8.370 nan 0.000 0.478 74 G N -0.132 108.683 108.800 0.025 0.000 2.551 74 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.216 74 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.216 74 G C 1.775 176.704 174.900 0.048 0.000 1.137 74 G CA -0.069 45.088 45.100 0.095 0.000 0.798 74 G HN 0.303 nan 8.290 nan 0.000 0.536 75 L N 0.349 121.544 121.223 -0.046 0.000 2.313 75 L HA 0.152 4.490 4.340 -0.003 0.000 0.214 75 L C 2.956 179.740 176.870 -0.142 0.000 1.119 75 L CA 0.704 55.456 54.840 -0.146 0.000 0.809 75 L CB 0.049 41.911 42.059 -0.328 0.000 0.933 75 L HN 0.298 nan 8.230 nan 0.000 0.449 76 A N -1.605 121.119 122.820 -0.160 0.000 2.195 76 A HA -0.002 4.316 4.320 -0.003 0.000 0.210 76 A C 0.483 177.744 177.584 -0.538 0.000 1.165 76 A CA 0.366 52.209 52.037 -0.324 0.000 0.806 76 A CB -0.359 18.421 19.000 -0.367 0.000 0.847 76 A HN 0.481 nan 8.150 nan 0.000 0.482 77 H N -0.842 118.186 119.070 -0.070 0.000 2.624 77 H HA 0.389 4.943 4.556 -0.003 0.000 0.233 77 H C 0.710 176.009 175.328 -0.048 0.000 1.376 77 H CA -0.326 55.679 56.048 -0.071 0.000 1.137 77 H CB 0.211 29.908 29.762 -0.108 0.000 1.867 77 H HN 0.213 nan 8.280 nan 0.000 0.547 78 L N 0.004 121.235 121.223 0.013 0.000 2.275 78 L HA -0.131 4.208 4.340 -0.003 0.000 0.215 78 L C 1.226 178.107 176.870 0.019 0.000 1.119 78 L CA 1.094 55.942 54.840 0.013 0.000 0.790 78 L CB 0.057 42.098 42.059 -0.030 0.000 0.919 78 L HN 0.516 nan 8.230 nan 0.000 0.443 79 D N -0.556 119.851 120.400 0.012 0.000 2.234 79 D HA -0.086 4.552 4.640 -0.003 0.000 0.205 79 D C 0.640 176.949 176.300 0.015 0.000 0.962 79 D CA 0.807 54.809 54.000 0.004 0.000 0.855 79 D CB -0.084 40.712 40.800 -0.007 0.000 0.951 79 D HN 0.199 nan 8.370 nan 0.000 0.500 80 N N 0.372 119.089 118.700 0.030 0.000 2.727 80 N HA 0.165 4.903 4.740 -0.003 0.000 0.252 80 N C 0.297 175.816 175.510 0.015 0.000 1.283 80 N CA -0.106 52.950 53.050 0.010 0.000 0.782 80 N CB 0.668 39.149 38.487 -0.009 0.000 1.199 80 N HN -0.139 nan 8.380 nan 0.000 0.520 81 L N 1.174 122.427 121.223 0.050 0.000 2.307 81 L HA 0.159 4.497 4.340 -0.003 0.000 0.211 81 L C 2.050 179.010 176.870 0.151 0.000 1.099 81 L CA 0.495 55.419 54.840 0.140 0.000 0.816 81 L CB 0.002 42.167 42.059 0.176 0.000 0.952 81 L HN 0.406 nan 8.230 nan 0.000 0.455 82 K N 0.221 120.643 120.400 0.035 0.000 2.057 82 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 82 K C 2.051 178.642 176.600 -0.014 0.000 1.049 82 K CA 1.486 57.763 56.287 -0.018 0.000 0.931 82 K CB -0.348 32.071 32.500 -0.135 0.000 0.714 82 K HN 0.366 nan 8.250 nan 0.000 0.440 83 G N 0.293 109.062 108.800 -0.051 0.000 2.430 83 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.216 83 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.216 83 G C 1.433 176.238 174.900 -0.157 0.000 1.146 83 G CA 0.741 45.790 45.100 -0.084 0.000 0.793 83 G HN 0.196 nan 8.290 nan 0.000 0.537 84 T N 0.572 114.986 114.554 -0.233 0.000 2.857 84 T HA 0.025 4.373 4.350 -0.003 0.000 0.266 84 T C 1.448 175.796 174.700 -0.586 0.000 1.048 84 T CA 0.592 62.408 62.100 -0.474 0.000 1.139 84 T CB -0.224 68.276 68.868 -0.612 0.000 0.874 84 T HN 0.288 nan 8.240 nan 0.000 0.455 85 F N 0.515 120.391 119.950 -0.124 0.000 2.641 85 F HA 0.500 5.026 4.527 -0.002 0.000 0.302 85 F C 2.020 177.760 175.800 -0.101 0.000 1.098 85 F CA -0.579 57.340 58.000 -0.135 0.000 1.318 85 F CB -0.157 38.732 39.000 -0.185 0.000 1.035 85 F HN 0.070 nan 8.300 nan 0.000 0.551 86 A N 0.475 123.310 122.820 0.026 0.000 1.883 86 A HA -0.223 4.096 4.320 -0.003 0.000 0.217 86 A C 2.322 179.913 177.584 0.012 0.000 1.186 86 A CA 2.593 54.643 52.037 0.022 0.000 0.624 86 A CB -1.193 17.803 19.000 -0.006 0.000 0.822 86 A HN 0.382 nan 8.150 nan 0.000 0.444 87 T N -0.888 113.661 114.554 -0.007 0.000 2.857 87 T HA 0.020 4.368 4.350 -0.003 0.000 0.266 87 T C 1.778 176.495 174.700 0.028 0.000 1.048 87 T CA 1.253 63.351 62.100 -0.004 0.000 1.139 87 T CB -0.419 68.437 68.868 -0.019 0.000 0.874 87 T HN 0.285 nan 8.240 nan 0.000 0.455 88 L N 1.038 122.301 121.223 0.068 0.000 2.291 88 L HA 0.034 4.373 4.340 -0.003 0.000 0.214 88 L C 2.991 179.968 176.870 0.179 0.000 1.120 88 L CA 0.741 55.677 54.840 0.160 0.000 0.799 88 L CB -0.442 41.735 42.059 0.196 0.000 0.925 88 L HN 0.313 nan 8.230 nan 0.000 0.446 89 S N -0.311 115.425 115.700 0.060 0.000 2.387 89 S HA -0.141 4.327 4.470 -0.003 0.000 0.226 89 S C 1.801 176.385 174.600 -0.027 0.000 1.026 89 S CA 1.011 59.209 58.200 -0.003 0.000 0.972 89 S CB 0.027 63.227 63.200 -0.000 0.000 0.814 89 S HN 0.428 nan 8.310 nan 0.000 0.477 90 E N 0.284 120.467 120.200 -0.029 0.000 2.106 90 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 90 E C 1.997 178.546 176.600 -0.084 0.000 0.984 90 E CA 1.023 57.380 56.400 -0.072 0.000 0.806 90 E CB -0.189 29.481 29.700 -0.051 0.000 0.750 90 E HN 0.383 nan 8.360 nan 0.000 0.458 91 L N 0.453 121.650 121.223 -0.043 0.000 2.005 91 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 91 L C 1.898 178.675 176.870 -0.156 0.000 1.072 91 L CA 2.007 56.785 54.840 -0.103 0.000 0.744 91 L CB -0.400 41.592 42.059 -0.111 0.000 0.895 91 L HN 0.055 nan 8.230 nan 0.000 0.433 92 H N -2.019 117.011 119.070 -0.068 0.000 2.457 92 H HA -0.051 4.503 4.556 -0.003 0.000 0.294 92 H C 2.044 177.379 175.328 0.012 0.000 1.064 92 H CA 1.579 57.626 56.048 -0.002 0.000 1.330 92 H CB -0.173 29.607 29.762 0.029 0.000 1.395 92 H HN 0.414 nan 8.280 nan 0.000 0.541 93 C N -0.543 118.728 119.300 -0.049 0.000 2.519 93 C HA 0.034 4.493 4.460 -0.003 0.000 0.297 93 C C 2.123 176.798 174.990 -0.526 0.000 1.414 93 C CA 0.086 58.886 59.018 -0.364 0.000 1.893 93 C CB 0.022 27.317 27.740 -0.742 0.000 2.134 93 C HN 0.546 nan 8.230 nan 0.000 0.580 94 D N 1.166 121.308 120.400 -0.431 0.000 2.194 94 D HA -0.052 4.587 4.640 -0.003 0.000 0.204 94 D C 2.019 178.033 176.300 -0.477 0.000 0.964 94 D CA 1.071 54.822 54.000 -0.415 0.000 0.846 94 D CB -0.192 40.483 40.800 -0.208 0.000 0.962 94 D HN 0.570 nan 8.370 nan 0.000 0.490 95 K N -0.012 120.185 120.400 -0.338 0.000 2.161 95 K HA 0.187 4.505 4.320 -0.003 0.000 0.205 95 K C 2.262 178.785 176.600 -0.127 0.000 1.035 95 K CA 0.151 56.328 56.287 -0.183 0.000 0.970 95 K CB 0.119 32.556 32.500 -0.104 0.000 0.866 95 K HN 0.009 nan 8.250 nan 0.000 0.461 96 L N 0.295 121.439 121.223 -0.131 0.000 2.240 96 L HA 0.014 4.353 4.340 -0.003 0.000 0.211 96 L C -0.043 176.953 176.870 0.209 0.000 1.106 96 L CA 0.380 55.232 54.840 0.020 0.000 0.793 96 L CB -0.465 41.542 42.059 -0.086 0.000 0.927 96 L HN 0.385 nan 8.230 nan 0.000 0.446 97 H N -0.627 118.530 119.070 0.145 0.000 2.748 97 H HA -0.099 4.456 4.556 -0.002 0.000 0.322 97 H C -0.401 175.091 175.328 0.273 0.000 1.208 97 H CA 0.059 56.243 56.048 0.226 0.000 1.151 97 H CB -1.914 27.965 29.762 0.196 0.000 1.505 97 H HN 0.060 nan 8.280 nan 0.000 0.429 98 V N 0.998 121.025 119.914 0.189 0.000 2.498 98 V HA 0.042 4.160 4.120 -0.003 0.000 0.279 98 V C 1.195 177.258 176.094 -0.052 0.000 1.048 98 V CA -0.391 61.853 62.300 -0.094 0.000 0.967 98 V CB 1.959 33.620 31.823 -0.269 0.000 0.988 98 V HN 0.344 nan 8.190 nan 0.000 0.473 99 D N 7.119 127.440 120.400 -0.132 0.000 2.425 99 D HA 0.071 4.710 4.640 -0.003 0.000 0.247 99 D C -1.315 174.592 176.300 -0.655 0.000 1.147 99 D CA -1.262 52.550 54.000 -0.313 0.000 0.879 99 D CB 1.955 42.648 40.800 -0.177 0.000 1.179 99 D HN 0.324 nan 8.370 nan 0.000 0.456 100 P HA -0.159 nan 4.420 nan 0.000 0.226 100 P C 0.883 177.841 177.300 -0.569 0.000 1.146 100 P CA 0.771 63.334 63.100 -0.895 0.000 0.773 100 P CB 0.447 31.911 31.700 -0.393 0.000 0.772 101 E N 0.852 120.825 120.200 -0.380 0.000 2.208 101 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 101 E C 1.814 178.324 176.600 -0.150 0.000 0.988 101 E CA 1.028 57.311 56.400 -0.195 0.000 0.828 101 E CB -0.797 28.813 29.700 -0.150 0.000 0.763 101 E HN 0.149 nan 8.360 nan 0.000 0.478 102 N N -0.229 118.344 118.700 -0.211 0.000 2.396 102 N HA -0.107 4.631 4.740 -0.003 0.000 0.180 102 N C 1.154 176.709 175.510 0.075 0.000 1.028 102 N CA 0.718 53.733 53.050 -0.059 0.000 0.893 102 N CB -0.175 38.308 38.487 -0.008 0.000 0.967 102 N HN 0.221 nan 8.380 nan 0.000 0.440 103 F N 1.670 121.614 119.950 -0.010 0.000 2.146 103 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 103 F C 2.506 178.311 175.800 0.008 0.000 1.096 103 F CA 0.480 58.463 58.000 -0.028 0.000 1.275 103 F CB -0.839 38.113 39.000 -0.080 0.000 1.008 103 F HN 0.026 nan 8.300 nan 0.000 0.480 104 R N 1.013 121.623 120.500 0.184 0.000 2.092 104 R HA -0.114 4.224 4.340 -0.003 0.000 0.231 104 R C 2.139 178.496 176.300 0.094 0.000 1.119 104 R CA 1.086 57.258 56.100 0.120 0.000 0.970 104 R CB -0.554 29.785 30.300 0.066 0.000 0.864 104 R HN 0.308 nan 8.270 nan 0.000 0.440 105 L N 0.857 122.100 121.223 0.033 0.000 2.083 105 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 105 L C 2.522 179.451 176.870 0.098 0.000 1.083 105 L CA 0.643 55.462 54.840 -0.035 0.000 0.752 105 L CB -0.449 41.407 42.059 -0.339 0.000 0.899 105 L HN 0.225 nan 8.230 nan 0.000 0.433 106 L N 0.183 121.494 121.223 0.146 0.000 2.156 106 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 106 L C 2.303 179.278 176.870 0.176 0.000 1.095 106 L CA 1.856 56.809 54.840 0.188 0.000 0.770 106 L CB -0.957 41.248 42.059 0.242 0.000 0.914 106 L HN 0.091 nan 8.230 nan 0.000 0.439 107 G N -0.833 108.093 108.800 0.209 0.000 2.408 107 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 107 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 107 G C 1.381 176.347 174.900 0.111 0.000 1.150 107 G CA 0.686 45.902 45.100 0.194 0.000 0.776 107 G HN 0.428 nan 8.290 nan 0.000 0.542 108 N N 0.016 118.790 118.700 0.124 0.000 2.331 108 N HA -0.027 4.711 4.740 -0.003 0.000 0.180 108 N C 2.135 177.706 175.510 0.101 0.000 1.019 108 N CA 0.410 53.532 53.050 0.119 0.000 0.881 108 N CB 0.021 38.586 38.487 0.130 0.000 0.972 108 N HN 0.188 nan 8.380 nan 0.000 0.435 109 V N 0.598 120.574 119.914 0.104 0.000 2.591 109 V HA -0.050 4.068 4.120 -0.003 0.000 0.249 109 V C 2.120 178.205 176.094 -0.015 0.000 1.053 109 V CA 0.606 62.946 62.300 0.067 0.000 1.068 109 V CB -0.273 31.615 31.823 0.109 0.000 0.689 109 V HN 0.181 nan 8.190 nan 0.000 0.462 110 L N -0.110 121.084 121.223 -0.047 0.000 2.056 110 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 110 L C 2.347 179.122 176.870 -0.159 0.000 1.078 110 L CA 1.832 56.581 54.840 -0.151 0.000 0.749 110 L CB -0.383 41.487 42.059 -0.315 0.000 0.901 110 L HN 0.119 nan 8.230 nan 0.000 0.433 111 V N -1.322 118.544 119.914 -0.080 0.000 2.407 111 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 111 V C 2.573 178.575 176.094 -0.154 0.000 1.055 111 V CA 1.879 64.152 62.300 -0.045 0.000 1.049 111 V CB -0.720 31.198 31.823 0.159 0.000 0.662 111 V HN 0.632 nan 8.190 nan 0.000 0.455 112 C N -0.898 118.360 119.300 -0.070 0.000 2.450 112 C HA -0.041 4.417 4.460 -0.003 0.000 0.279 112 C C 2.685 177.612 174.990 -0.106 0.000 1.335 112 C CA 0.625 59.603 59.018 -0.065 0.000 1.749 112 C CB -0.625 27.099 27.740 -0.026 0.000 1.963 112 C HN 0.453 nan 8.230 nan 0.000 0.501 113 V N 0.679 120.520 119.914 -0.123 0.000 2.488 113 V HA -0.115 4.003 4.120 -0.003 0.000 0.246 113 V C 2.212 178.252 176.094 -0.090 0.000 1.046 113 V CA 1.488 63.747 62.300 -0.068 0.000 1.053 113 V CB -0.479 31.284 31.823 -0.100 0.000 0.679 113 V HN 0.535 nan 8.190 nan 0.000 0.458 114 L N 0.170 121.223 121.223 -0.282 0.000 2.201 114 L HA -0.074 4.265 4.340 -0.003 0.000 0.212 114 L C 2.629 179.229 176.870 -0.450 0.000 1.105 114 L CA 1.313 55.958 54.840 -0.325 0.000 0.775 114 L CB -0.655 41.025 42.059 -0.632 0.000 0.913 114 L HN 0.353 nan 8.230 nan 0.000 0.440 115 A N -1.245 121.166 122.820 -0.682 0.000 1.929 115 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 115 A C 2.248 179.814 177.584 -0.031 0.000 1.176 115 A CA 1.097 52.898 52.037 -0.392 0.000 0.628 115 A CB -0.747 18.141 19.000 -0.186 0.000 0.816 115 A HN 0.451 nan 8.150 nan 0.000 0.444 116 H N -1.703 117.298 119.070 -0.116 0.000 2.395 116 H HA -0.097 4.457 4.556 -0.003 0.000 0.299 116 H C 1.804 177.041 175.328 -0.152 0.000 1.070 116 H CA 1.499 57.492 56.048 -0.092 0.000 1.356 116 H CB -0.044 29.674 29.762 -0.073 0.000 1.401 116 H HN 0.643 nan 8.280 nan 0.000 0.524 117 H N -1.181 117.734 119.070 -0.258 0.000 2.448 117 H HA -0.051 4.504 4.556 -0.003 0.000 0.292 117 H C 1.328 176.265 175.328 -0.651 0.000 1.035 117 H CA 0.990 56.722 56.048 -0.527 0.000 1.349 117 H CB 0.246 29.581 29.762 -0.710 0.000 1.425 117 H HN 0.357 nan 8.280 nan 0.000 0.539 118 F N -0.274 119.671 119.950 -0.009 0.000 2.678 118 F HA 0.202 4.727 4.527 -0.003 0.000 0.291 118 F C 1.903 177.726 175.800 0.039 0.000 1.123 118 F CA 0.448 58.464 58.000 0.026 0.000 1.395 118 F CB 0.383 39.434 39.000 0.085 0.000 1.121 118 F HN 0.209 nan 8.300 nan 0.000 0.592 119 G N 1.101 110.001 108.800 0.168 0.000 2.556 119 G HA2 -0.443 3.515 3.960 -0.003 0.000 0.283 119 G HA3 -0.443 3.515 3.960 -0.003 0.000 0.283 119 G C 0.991 176.005 174.900 0.190 0.000 1.177 119 G CA 0.650 45.826 45.100 0.126 0.000 0.978 119 G HN 0.173 nan 8.290 nan 0.000 0.554 120 K N 0.550 121.032 120.400 0.136 0.000 2.160 120 K HA -0.014 4.304 4.320 -0.003 0.000 0.206 120 K C 2.393 179.081 176.600 0.148 0.000 1.047 120 K CA 2.017 58.378 56.287 0.124 0.000 0.930 120 K CB -0.262 32.288 32.500 0.082 0.000 0.720 120 K HN 0.563 nan 8.250 nan 0.000 0.450 121 E N -0.985 119.327 120.200 0.186 0.000 2.204 121 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 121 E C -0.179 176.546 176.600 0.209 0.000 0.990 121 E CA 0.351 56.861 56.400 0.183 0.000 0.821 121 E CB 0.020 29.855 29.700 0.226 0.000 0.750 121 E HN 0.177 nan 8.360 nan 0.000 0.477 122 F N 2.476 122.486 119.950 0.101 0.000 2.669 122 F HA 0.068 4.593 4.527 -0.003 0.000 0.353 122 F C 0.195 176.040 175.800 0.074 0.000 1.192 122 F CA -0.329 57.720 58.000 0.080 0.000 1.317 122 F CB -0.533 38.539 39.000 0.120 0.000 1.652 122 F HN -0.213 nan 8.300 nan 0.000 0.608 123 T N 1.132 115.665 114.554 -0.035 0.000 2.855 123 T HA 0.086 4.434 4.350 -0.003 0.000 0.314 123 T C -1.471 173.133 174.700 -0.159 0.000 1.077 123 T CA -1.199 60.867 62.100 -0.057 0.000 1.095 123 T CB 0.851 69.699 68.868 -0.034 0.000 0.987 123 T HN 0.167 nan 8.240 nan 0.000 0.546 124 P HA -0.029 nan 4.420 nan 0.000 0.216 124 P C -1.464 175.765 177.300 -0.119 0.000 1.150 124 P CA 1.187 64.231 63.100 -0.092 0.000 0.843 124 P CB -1.003 30.677 31.700 -0.033 0.000 0.787 125 P HA -0.029 nan 4.420 nan 0.000 0.225 125 P C 1.360 178.583 177.300 -0.128 0.000 1.156 125 P CA 0.760 63.805 63.100 -0.091 0.000 0.787 125 P CB -0.206 31.456 31.700 -0.064 0.000 0.802 126 V N -0.242 119.557 119.914 -0.191 0.000 2.591 126 V HA -0.204 3.914 4.120 -0.003 0.000 0.249 126 V C 2.603 178.528 176.094 -0.282 0.000 1.053 126 V CA 1.598 63.769 62.300 -0.214 0.000 1.068 126 V CB -0.985 30.707 31.823 -0.218 0.000 0.689 126 V HN 0.180 nan 8.190 nan 0.000 0.462 127 Q N 0.204 119.699 119.800 -0.509 0.000 2.079 127 Q HA -0.175 4.164 4.340 -0.003 0.000 0.200 127 Q C 2.283 178.253 176.000 -0.050 0.000 0.974 127 Q CA 1.765 57.328 55.803 -0.399 0.000 0.840 127 Q CB -0.243 28.301 28.738 -0.322 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.430 128 A N 0.744 123.522 122.820 -0.070 0.000 1.978 128 A HA -0.162 4.157 4.320 -0.003 0.000 0.220 128 A C 2.205 179.780 177.584 -0.015 0.000 1.170 128 A CA 1.762 53.785 52.037 -0.022 0.000 0.636 128 A CB -0.797 18.181 19.000 -0.036 0.000 0.810 128 A HN 0.559 nan 8.150 nan 0.000 0.448 129 A N -1.741 121.046 122.820 -0.055 0.000 1.872 129 A HA 0.014 4.332 4.320 -0.003 0.000 0.214 129 A C 2.044 179.568 177.584 -0.100 0.000 1.187 129 A CA 1.348 53.319 52.037 -0.110 0.000 0.614 129 A CB -0.704 18.174 19.000 -0.202 0.000 0.826 129 A HN 0.530 nan 8.150 nan 0.000 0.442 130 Y N 0.341 120.639 120.300 -0.002 0.000 2.439 130 Y HA -0.125 4.423 4.550 -0.003 0.000 0.292 130 Y C 2.667 178.613 175.900 0.077 0.000 1.130 130 Y CA 1.405 59.542 58.100 0.063 0.000 1.254 130 Y CB 0.050 38.615 38.460 0.175 0.000 1.000 130 Y HN 0.320 nan 8.280 nan 0.000 0.554 131 Q N 0.202 120.125 119.800 0.205 0.000 2.172 131 Q HA -0.129 4.209 4.340 -0.003 0.000 0.200 131 Q C 1.890 177.953 176.000 0.104 0.000 0.964 131 Q CA 1.080 56.973 55.803 0.150 0.000 0.855 131 Q CB -0.112 28.692 28.738 0.109 0.000 0.918 131 Q HN 0.497 nan 8.270 nan 0.000 0.444 132 K N -0.087 120.354 120.400 0.068 0.000 2.103 132 K HA -0.037 4.282 4.320 -0.003 0.000 0.204 132 K C 2.187 178.816 176.600 0.049 0.000 1.052 132 K CA 0.817 57.129 56.287 0.041 0.000 0.945 132 K CB 0.120 32.627 32.500 0.012 0.000 0.722 132 K HN -0.036 nan 8.250 nan 0.000 0.443 133 V N 1.430 121.378 119.914 0.055 0.000 2.244 133 V HA -0.216 3.903 4.120 -0.003 0.000 0.244 133 V C 2.355 178.528 176.094 0.133 0.000 1.042 133 V CA 1.934 64.276 62.300 0.070 0.000 1.006 133 V CB -0.466 31.383 31.823 0.043 0.000 0.641 133 V HN 0.239 nan 8.190 nan 0.000 0.446 134 V N -0.880 119.157 119.914 0.205 0.000 2.720 134 V HA -0.071 4.047 4.120 -0.003 0.000 0.256 134 V C 2.246 178.424 176.094 0.141 0.000 1.082 134 V CA 1.872 64.323 62.300 0.253 0.000 1.101 134 V CB -1.110 30.873 31.823 0.267 0.000 0.693 134 V HN 0.383 nan 8.190 nan 0.000 0.479 135 A N 0.988 123.869 122.820 0.100 0.000 1.975 135 A HA 0.303 4.622 4.320 -0.003 0.000 0.215 135 A C 2.298 179.904 177.584 0.037 0.000 1.170 135 A CA 1.177 53.256 52.037 0.069 0.000 0.656 135 A CB -1.041 17.997 19.000 0.063 0.000 0.821 135 A HN 0.637 nan 8.150 nan 0.000 0.449 136 G N -0.529 108.287 108.800 0.027 0.000 2.403 136 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.216 136 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.216 136 G C 1.420 176.278 174.900 -0.070 0.000 1.154 136 G CA 1.174 46.278 45.100 0.007 0.000 0.784 136 G HN 0.263 nan 8.290 nan 0.000 0.538 137 V N 1.391 121.213 119.914 -0.155 0.000 2.453 137 V HA -0.056 4.062 4.120 -0.003 0.000 0.247 137 V C 3.266 179.036 176.094 -0.540 0.000 1.048 137 V CA 1.842 63.828 62.300 -0.523 0.000 1.049 137 V CB -0.576 30.880 31.823 -0.612 0.000 0.672 137 V HN 0.448 nan 8.190 nan 0.000 0.457 138 A N 0.450 123.134 122.820 -0.227 0.000 1.873 138 A HA -0.252 4.066 4.320 -0.003 0.000 0.215 138 A C 2.078 179.676 177.584 0.024 0.000 1.186 138 A CA 2.208 54.201 52.037 -0.072 0.000 0.616 138 A CB -0.754 18.305 19.000 0.098 0.000 0.823 138 A HN 0.555 nan 8.150 nan 0.000 0.442 139 N N 0.003 118.727 118.700 0.039 0.000 2.309 139 N HA 0.001 4.739 4.740 -0.003 0.000 0.182 139 N C 1.547 177.129 175.510 0.120 0.000 1.018 139 N CA 1.436 54.569 53.050 0.138 0.000 0.876 139 N CB -0.270 38.286 38.487 0.115 0.000 0.972 139 N HN 0.370 nan 8.380 nan 0.000 0.434 140 A N -0.449 122.354 122.820 -0.029 0.000 1.975 140 A HA 0.098 4.417 4.320 -0.003 0.000 0.215 140 A C 1.971 179.516 177.584 -0.064 0.000 1.170 140 A CA 0.452 52.473 52.037 -0.027 0.000 0.656 140 A CB -0.386 18.607 19.000 -0.012 0.000 0.821 140 A HN 0.294 nan 8.150 nan 0.000 0.449 141 L N -1.028 120.031 121.223 -0.273 0.000 2.492 141 L HA 0.216 4.554 4.340 -0.003 0.000 0.223 141 L C 2.076 178.867 176.870 -0.132 0.000 1.132 141 L CA 1.275 55.867 54.840 -0.413 0.000 0.850 141 L CB -0.031 41.413 42.059 -1.025 0.000 0.966 141 L HN 0.305 nan 8.230 nan 0.000 0.454 142 A N -2.821 120.058 122.820 0.099 0.000 2.423 142 A HA 0.026 4.344 4.320 -0.003 0.000 0.246 142 A C 1.549 179.035 177.584 -0.165 0.000 1.278 142 A CA -0.077 52.119 52.037 0.265 0.000 0.903 142 A CB -0.765 18.449 19.000 0.356 0.000 0.997 142 A HN 0.458 nan 8.150 nan 0.000 0.510 143 H N 0.719 119.643 119.070 -0.243 0.000 2.423 143 H HA 0.037 4.592 4.556 -0.003 0.000 0.297 143 H C 1.494 176.667 175.328 -0.258 0.000 1.075 143 H CA 1.483 57.347 56.048 -0.307 0.000 1.342 143 H CB 0.269 30.003 29.762 -0.047 0.000 1.395 143 H HN 0.169 nan 8.280 nan 0.000 0.530 144 K N -0.051 120.166 120.400 -0.305 0.000 2.555 144 K HA -0.069 4.249 4.320 -0.003 0.000 0.193 144 K C 0.409 176.785 176.600 -0.373 0.000 1.032 144 K CA 0.394 56.473 56.287 -0.347 0.000 1.004 144 K CB 0.054 32.367 32.500 -0.312 0.000 0.804 144 K HN 0.462 nan 8.250 nan 0.000 0.496 145 Y N -0.796 119.360 120.300 -0.239 0.000 2.442 145 Y HA 0.117 4.666 4.550 -0.002 0.000 0.250 145 Y C 0.936 176.813 175.900 -0.038 0.000 1.113 145 Y CA -0.378 57.649 58.100 -0.121 0.000 1.273 145 Y CB 0.161 38.569 38.460 -0.087 0.000 1.138 145 Y HN 0.127 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.091 119.070 0.035 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 146 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496