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_F 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 0.000 176.165 176.094 0.118 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.855 31.823 0.053 0.000 1.184 2 H N 0.231 119.293 119.070 -0.013 0.000 2.847 2 H HA -0.141 4.415 4.556 0.000 0.000 0.336 2 H C -0.907 174.406 175.328 -0.025 0.000 1.221 2 H CA 0.031 56.070 56.048 -0.016 0.000 1.162 2 H CB -0.701 29.056 29.762 -0.009 0.000 1.566 2 H HN 0.187 nan 8.280 nan 0.000 0.430 3 L N 1.602 122.852 121.223 0.044 0.000 2.305 3 L HA 0.144 4.484 4.340 0.000 0.000 0.281 3 L C 1.023 177.870 176.870 -0.039 0.000 1.085 3 L CA 0.439 55.271 54.840 -0.012 0.000 0.813 3 L CB 1.399 43.433 42.059 -0.042 0.000 1.157 3 L HN 0.197 nan 8.230 nan 0.000 0.436 4 T N 5.799 120.329 114.554 -0.041 0.000 2.901 4 T HA 0.080 4.430 4.350 0.000 0.000 0.301 4 T C -1.568 173.099 174.700 -0.054 0.000 1.012 4 T CA -0.688 61.383 62.100 -0.047 0.000 1.135 4 T CB 1.130 69.975 68.868 -0.039 0.000 0.936 4 T HN 0.453 nan 8.240 nan 0.000 0.539 5 P HA -0.145 nan 4.420 nan 0.000 0.217 5 P C 1.538 178.809 177.300 -0.049 0.000 1.148 5 P CA 0.998 64.068 63.100 -0.050 0.000 0.834 5 P CB 0.226 31.899 31.700 -0.044 0.000 0.783 6 K N -0.161 120.212 120.400 -0.046 0.000 2.167 6 K HA -0.118 4.202 4.320 0.000 0.000 0.203 6 K C 1.775 178.342 176.600 -0.056 0.000 1.052 6 K CA 1.144 57.404 56.287 -0.044 0.000 0.956 6 K CB -0.025 32.453 32.500 -0.037 0.000 0.735 6 K HN 0.184 nan 8.250 nan 0.000 0.451 7 E N 0.284 120.444 120.200 -0.067 0.000 2.152 7 E HA -0.115 4.235 4.350 0.000 0.000 0.192 7 E C 1.806 178.334 176.600 -0.121 0.000 0.983 7 E CA 0.864 57.208 56.400 -0.092 0.000 0.818 7 E CB 0.208 29.855 29.700 -0.088 0.000 0.758 7 E HN 0.211 nan 8.360 nan 0.000 0.467 8 K N 0.347 120.685 120.400 -0.102 0.000 2.148 8 K HA -0.048 4.272 4.320 0.000 0.000 0.204 8 K C 2.273 178.817 176.600 -0.094 0.000 1.050 8 K CA 1.071 57.292 56.287 -0.110 0.000 0.942 8 K CB 0.076 32.525 32.500 -0.084 0.000 0.724 8 K HN -0.062 nan 8.250 nan 0.000 0.446 9 S N 0.982 116.640 115.700 -0.069 0.000 2.357 9 S HA -0.096 4.374 4.470 0.000 0.000 0.221 9 S C 2.171 176.747 174.600 -0.041 0.000 1.031 9 S CA 1.125 59.298 58.200 -0.046 0.000 0.982 9 S CB -0.158 63.020 63.200 -0.036 0.000 0.853 9 S HN 0.411 nan 8.310 nan 0.000 0.458 10 A N 1.150 123.937 122.820 -0.055 0.000 1.969 10 A HA -0.001 4.319 4.320 0.000 0.000 0.218 10 A C 2.297 179.859 177.584 -0.036 0.000 1.169 10 A CA 1.198 53.209 52.037 -0.043 0.000 0.635 10 A CB -0.763 18.203 19.000 -0.056 0.000 0.810 10 A HN 0.328 nan 8.150 nan 0.000 0.445 11 V N 0.488 120.328 119.914 -0.123 0.000 2.270 11 V HA -0.228 3.892 4.120 0.000 0.000 0.245 11 V C 3.020 179.123 176.094 0.015 0.000 1.043 11 V CA 2.482 64.652 62.300 -0.217 0.000 1.014 11 V CB -1.373 30.160 31.823 -0.484 0.000 0.645 11 V HN 0.806 nan 8.190 nan 0.000 0.447 12 T N -0.848 113.703 114.554 -0.004 0.000 2.833 12 T HA -0.106 4.244 4.350 0.000 0.000 0.269 12 T C 1.864 176.643 174.700 0.131 0.000 1.054 12 T CA 1.384 63.533 62.100 0.082 0.000 1.135 12 T CB -0.457 68.424 68.868 0.022 0.000 0.869 12 T HN 0.454 nan 8.240 nan 0.000 0.466 13 A N 1.313 124.179 122.820 0.077 0.000 1.969 13 A HA 0.220 4.540 4.320 0.000 0.000 0.218 13 A C 2.340 179.964 177.584 0.067 0.000 1.169 13 A CA 0.927 53.003 52.037 0.064 0.000 0.635 13 A CB -0.611 18.408 19.000 0.031 0.000 0.810 13 A HN 0.456 nan 8.150 nan 0.000 0.445 14 L N -1.580 119.691 121.223 0.080 0.000 2.162 14 L HA 0.003 4.343 4.340 0.000 0.000 0.205 14 L C 2.032 178.939 176.870 0.063 0.000 1.086 14 L CA 1.366 56.181 54.840 -0.043 0.000 0.778 14 L CB -0.965 41.111 42.059 0.028 0.000 0.928 14 L HN 0.752 nan 8.230 nan 0.000 0.446 15 W N 0.912 122.248 121.300 0.061 0.000 2.465 15 W HA -0.085 4.575 4.660 0.000 0.000 0.268 15 W C 1.723 178.299 176.519 0.095 0.000 1.242 15 W CA 1.039 58.451 57.345 0.111 0.000 1.248 15 W CB -0.029 29.521 29.460 0.150 0.000 1.118 15 W HN 0.327 nan 8.180 nan 0.000 0.587 16 G N 0.349 109.269 108.800 0.200 0.000 2.572 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 16 G C 1.388 176.332 174.900 0.073 0.000 1.133 16 G CA 0.325 45.495 45.100 0.117 0.000 0.791 16 G HN 0.208 nan 8.290 nan 0.000 0.538 17 K N -0.004 120.464 120.400 0.114 0.000 2.374 17 K HA 0.248 4.568 4.320 0.000 0.000 0.196 17 K C 0.093 176.831 176.600 0.230 0.000 1.023 17 K CA -0.308 56.096 56.287 0.194 0.000 1.103 17 K CB 1.182 33.884 32.500 0.337 0.000 0.848 17 K HN 0.078 nan 8.250 nan 0.000 0.528 18 V N 3.068 123.027 119.914 0.075 0.000 2.572 18 V HA -0.041 4.079 4.120 0.000 0.000 0.291 18 V C 0.390 176.363 176.094 -0.202 0.000 1.039 18 V CA -0.468 61.763 62.300 -0.116 0.000 1.055 18 V CB 0.614 32.081 31.823 -0.594 0.000 0.969 18 V HN 0.288 nan 8.190 nan 0.000 0.482 19 N N 4.654 123.224 118.700 -0.216 0.000 2.421 19 N HA 0.011 4.751 4.740 0.000 0.000 0.260 19 N C 1.045 176.432 175.510 -0.205 0.000 1.173 19 N CA 0.030 52.974 53.050 -0.176 0.000 0.960 19 N CB 1.271 39.668 38.487 -0.150 0.000 1.273 19 N HN 0.568 nan 8.380 nan 0.000 0.497 20 V N 0.496 120.309 119.914 -0.169 0.000 2.688 20 V HA -0.147 3.973 4.120 0.000 0.000 0.256 20 V C 1.079 177.118 176.094 -0.092 0.000 1.084 20 V CA 1.539 63.755 62.300 -0.141 0.000 1.103 20 V CB -0.227 31.544 31.823 -0.086 0.000 0.688 20 V HN 0.332 nan 8.190 nan 0.000 0.480 21 D N -0.049 120.303 120.400 -0.079 0.000 2.240 21 D HA 0.034 4.674 4.640 0.000 0.000 0.206 21 D C 2.215 178.480 176.300 -0.059 0.000 0.963 21 D CA 1.182 55.150 54.000 -0.054 0.000 0.863 21 D CB 0.241 41.017 40.800 -0.040 0.000 0.973 21 D HN 0.656 nan 8.370 nan 0.000 0.501 22 E N -0.085 120.065 120.200 -0.084 0.000 2.152 22 E HA 0.013 4.364 4.350 0.000 0.000 0.195 22 E C 2.243 178.770 176.600 -0.122 0.000 0.934 22 E CA 0.055 56.410 56.400 -0.075 0.000 0.869 22 E CB 0.344 30.025 29.700 -0.031 0.000 0.842 22 E HN -0.093 nan 8.360 nan 0.000 0.472 23 V N 1.593 121.363 119.914 -0.240 0.000 2.250 23 V HA -0.314 3.806 4.120 0.000 0.000 0.253 23 V C 2.387 178.369 176.094 -0.187 0.000 1.065 23 V CA 2.308 64.416 62.300 -0.320 0.000 1.039 23 V CB -1.166 30.389 31.823 -0.448 0.000 0.647 23 V HN 0.469 nan 8.190 nan 0.000 0.446 24 G N -0.530 108.192 108.800 -0.129 0.000 2.422 24 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 24 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 24 G C 1.563 176.445 174.900 -0.031 0.000 1.146 24 G CA 0.867 45.936 45.100 -0.051 0.000 0.769 24 G HN 0.642 nan 8.290 nan 0.000 0.547 25 G N 0.182 108.960 108.800 -0.037 0.000 2.471 25 G HA2 -0.028 3.932 3.960 0.000 0.000 0.219 25 G HA3 -0.028 3.932 3.960 0.000 0.000 0.219 25 G C 1.567 176.451 174.900 -0.027 0.000 1.125 25 G CA 0.808 45.896 45.100 -0.020 0.000 0.775 25 G HN 0.519 nan 8.290 nan 0.000 0.548 26 E N 0.190 120.364 120.200 -0.043 0.000 2.170 26 E HA 0.129 4.480 4.350 0.000 0.000 0.191 26 E C 2.840 179.410 176.600 -0.050 0.000 0.981 26 E CA 0.463 56.840 56.400 -0.039 0.000 0.830 26 E CB 0.024 29.713 29.700 -0.019 0.000 0.775 26 E HN 0.395 nan 8.360 nan 0.000 0.470 27 A N 1.192 123.978 122.820 -0.055 0.000 1.872 27 A HA -0.132 4.188 4.320 0.000 0.000 0.214 27 A C 2.126 179.705 177.584 -0.007 0.000 1.187 27 A CA 0.843 52.854 52.037 -0.043 0.000 0.614 27 A CB -0.437 18.528 19.000 -0.058 0.000 0.826 27 A HN 0.208 nan 8.150 nan 0.000 0.442 28 L N 0.005 121.228 121.223 0.001 0.000 2.056 28 L HA 0.049 4.389 4.340 0.000 0.000 0.207 28 L C 2.419 179.262 176.870 -0.046 0.000 1.078 28 L CA 2.133 56.971 54.840 -0.003 0.000 0.749 28 L CB -0.914 41.143 42.059 -0.004 0.000 0.901 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 G N -0.803 107.970 108.800 -0.044 0.000 2.440 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 29 G C 1.768 176.628 174.900 -0.067 0.000 1.154 29 G CA 0.783 45.852 45.100 -0.052 0.000 0.767 29 G HN 0.368 nan 8.290 nan 0.000 0.552 30 R N -0.685 119.771 120.500 -0.074 0.000 2.115 30 R HA 0.090 4.430 4.340 0.000 0.000 0.226 30 R C 2.464 178.688 176.300 -0.127 0.000 1.100 30 R CA 0.716 56.750 56.100 -0.111 0.000 0.980 30 R CB -0.389 29.840 30.300 -0.119 0.000 0.875 30 R HN 0.368 nan 8.270 nan 0.000 0.445 31 L N 1.087 122.282 121.223 -0.046 0.000 2.046 31 L HA -0.145 4.195 4.340 0.000 0.000 0.208 31 L C 1.830 178.675 176.870 -0.042 0.000 1.077 31 L CA 1.676 56.538 54.840 0.038 0.000 0.747 31 L CB -0.163 41.964 42.059 0.114 0.000 0.896 31 L HN 0.125 nan 8.230 nan 0.000 0.432 32 L N -2.037 119.150 121.223 -0.060 0.000 2.217 32 L HA -0.100 4.240 4.340 0.000 0.000 0.211 32 L C 2.198 179.004 176.870 -0.106 0.000 1.107 32 L CA 0.445 55.247 54.840 -0.063 0.000 0.783 32 L CB -0.513 41.523 42.059 -0.039 0.000 0.919 32 L HN 0.124 nan 8.230 nan 0.000 0.442 33 V N -1.204 118.628 119.914 -0.137 0.000 2.500 33 V HA -0.098 4.022 4.120 0.000 0.000 0.243 33 V C 2.274 178.232 176.094 -0.227 0.000 1.039 33 V CA 0.856 63.069 62.300 -0.144 0.000 1.053 33 V CB 0.355 32.103 31.823 -0.125 0.000 0.695 33 V HN 0.143 nan 8.190 nan 0.000 0.463 34 V N -1.350 118.341 119.914 -0.371 0.000 2.488 34 V HA -0.075 4.045 4.120 0.000 0.000 0.246 34 V C 0.672 176.292 176.094 -0.790 0.000 1.046 34 V CA 1.237 63.163 62.300 -0.623 0.000 1.053 34 V CB -0.559 30.728 31.823 -0.892 0.000 0.679 34 V HN 0.604 nan 8.190 nan 0.000 0.458 35 Y N -0.912 119.123 120.300 -0.442 0.000 2.748 35 Y HA 0.416 4.967 4.550 0.000 0.000 0.359 35 Y C -1.942 173.395 175.900 -0.939 0.000 1.030 35 Y CA -3.291 54.159 58.100 -1.084 0.000 1.169 35 Y CB 0.379 38.074 38.460 -1.275 0.000 1.127 35 Y HN 0.149 nan 8.280 nan 0.000 0.644 36 P HA -0.216 nan 4.420 nan 0.000 0.218 36 P C 1.276 178.603 177.300 0.045 0.000 1.146 36 P CA 1.949 65.002 63.100 -0.078 0.000 0.820 36 P CB -0.046 31.688 31.700 0.056 0.000 0.778 37 W N -0.084 121.316 121.300 0.168 0.000 2.421 37 W HA -0.127 4.533 4.660 -0.000 0.000 0.270 37 W C 1.566 178.231 176.519 0.243 0.000 1.233 37 W CA 1.578 59.018 57.345 0.158 0.000 1.226 37 W CB -2.590 26.954 29.460 0.140 0.000 1.121 37 W HN -0.053 nan 8.180 nan 0.000 0.579 38 T N -1.619 112.989 114.554 0.090 0.000 3.051 38 T HA -0.134 4.216 4.350 0.000 0.000 0.269 38 T C 1.496 176.469 174.700 0.455 0.000 1.127 38 T CA 1.405 63.707 62.100 0.337 0.000 1.107 38 T CB -0.508 68.440 68.868 0.132 0.000 0.898 38 T HN 0.471 nan 8.240 nan 0.000 0.517 39 Q N 0.413 120.380 119.800 0.277 0.000 2.369 39 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 39 Q C 2.423 178.529 176.000 0.176 0.000 0.963 39 Q CA 0.594 56.548 55.803 0.252 0.000 0.894 39 Q CB -0.189 28.633 28.738 0.140 0.000 0.965 39 Q HN 0.537 nan 8.270 nan 0.000 0.475 40 R N 0.057 120.615 120.500 0.097 0.000 2.189 40 R HA -0.100 4.241 4.340 0.000 0.000 0.223 40 R C 0.984 177.108 176.300 -0.294 0.000 1.092 40 R CA 0.963 56.992 56.100 -0.119 0.000 0.989 40 R CB 0.081 30.250 30.300 -0.218 0.000 0.876 40 R HN 0.211 nan 8.270 nan 0.000 0.457 41 F N -1.087 118.754 119.950 -0.182 0.000 2.743 41 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 41 F C 0.194 175.500 175.800 -0.822 0.000 1.131 41 F CA 0.314 58.017 58.000 -0.494 0.000 1.426 41 F CB 0.473 39.078 39.000 -0.659 0.000 1.116 41 F HN -0.114 nan 8.300 nan 0.000 0.583 42 F N -0.214 119.664 119.950 -0.120 0.000 2.530 42 F HA 0.274 4.801 4.527 0.000 0.000 0.318 42 F C 1.050 176.727 175.800 -0.205 0.000 1.356 42 F CA -0.537 57.191 58.000 -0.452 0.000 1.135 42 F CB -0.092 38.471 39.000 -0.729 0.000 1.315 42 F HN -0.081 nan 8.300 nan 0.000 0.549 43 E N 0.052 120.253 120.200 0.002 0.000 2.158 43 E HA -0.109 4.241 4.350 0.000 0.000 0.191 43 E C 1.999 178.677 176.600 0.129 0.000 0.982 43 E CA 1.192 57.627 56.400 0.058 0.000 0.823 43 E CB 0.137 29.842 29.700 0.008 0.000 0.766 43 E HN 0.438 nan 8.360 nan 0.000 0.468 44 S N -0.132 115.672 115.700 0.174 0.000 2.607 44 S HA 0.022 4.492 4.470 0.000 0.000 0.224 44 S C 1.428 176.282 174.600 0.422 0.000 0.969 44 S CA 0.138 58.490 58.200 0.254 0.000 0.927 44 S CB -0.409 62.933 63.200 0.236 0.000 0.772 44 S HN 0.205 nan 8.310 nan 0.000 0.533 45 F N 2.161 122.168 119.950 0.094 0.000 2.615 45 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 45 F C 1.990 177.819 175.800 0.049 0.000 1.124 45 F CA 0.112 58.158 58.000 0.076 0.000 1.451 45 F CB 0.050 39.109 39.000 0.097 0.000 1.103 45 F HN 0.568 nan 8.300 nan 0.000 0.569 46 G N 0.428 109.361 108.800 0.222 0.000 2.516 46 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 46 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 46 G C -1.074 173.891 174.900 0.108 0.000 1.165 46 G CA -0.414 44.760 45.100 0.123 0.000 1.013 46 G HN 0.090 nan 8.290 nan 0.000 0.590 47 D N 1.474 121.918 120.400 0.073 0.000 2.349 47 D HA 0.444 5.084 4.640 0.000 0.000 0.266 47 D C 1.153 177.491 176.300 0.062 0.000 1.293 47 D CA 0.273 54.308 54.000 0.057 0.000 0.926 47 D CB -0.027 40.794 40.800 0.036 0.000 1.090 47 D HN 0.459 nan 8.370 nan 0.000 0.502 48 L N 2.822 124.083 121.223 0.063 0.000 3.358 48 L HA 0.078 4.418 4.340 0.000 0.000 0.301 48 L C 1.844 178.737 176.870 0.038 0.000 1.276 48 L CA -0.197 54.676 54.840 0.056 0.000 1.028 48 L CB 0.243 42.349 42.059 0.080 0.000 1.421 48 L HN 0.286 nan 8.230 nan 0.000 0.604 49 S N -1.045 114.674 115.700 0.031 0.000 2.355 49 S HA -0.051 4.419 4.470 0.000 0.000 0.222 49 S C 1.137 175.745 174.600 0.013 0.000 1.031 49 S CA 1.010 59.224 58.200 0.023 0.000 0.993 49 S CB -0.503 62.710 63.200 0.022 0.000 0.859 49 S HN 0.465 nan 8.310 nan 0.000 0.453 50 T N -1.418 113.140 114.554 0.008 0.000 2.945 50 T HA 0.576 4.926 4.350 0.000 0.000 0.286 50 T C -2.480 172.215 174.700 -0.008 0.000 1.025 50 T CA -2.037 60.062 62.100 -0.001 0.000 1.039 50 T CB 1.465 70.332 68.868 -0.002 0.000 1.068 50 T HN -0.156 nan 8.240 nan 0.000 0.497 51 P HA -0.082 nan 4.420 nan 0.000 0.216 51 P C 1.100 178.384 177.300 -0.026 0.000 1.150 51 P CA 0.995 64.077 63.100 -0.030 0.000 0.837 51 P CB 0.067 31.744 31.700 -0.039 0.000 0.786 52 D N -0.842 119.546 120.400 -0.019 0.000 2.178 52 D HA -0.091 4.549 4.640 0.000 0.000 0.202 52 D C 1.860 178.154 176.300 -0.010 0.000 0.974 52 D CA 1.296 55.286 54.000 -0.016 0.000 0.841 52 D CB -0.241 40.551 40.800 -0.014 0.000 0.953 52 D HN 0.125 nan 8.370 nan 0.000 0.478 53 A N 0.819 123.636 122.820 -0.005 0.000 1.968 53 A HA -0.058 4.262 4.320 0.000 0.000 0.217 53 A C 2.509 180.097 177.584 0.007 0.000 1.169 53 A CA 0.668 52.707 52.037 0.003 0.000 0.638 53 A CB -0.404 18.602 19.000 0.009 0.000 0.812 53 A HN 0.104 nan 8.150 nan 0.000 0.446 54 V N -0.101 119.815 119.914 0.003 0.000 2.323 54 V HA -0.225 3.895 4.120 0.000 0.000 0.244 54 V C 2.589 178.681 176.094 -0.004 0.000 1.041 54 V CA 1.813 64.116 62.300 0.005 0.000 1.025 54 V CB -0.685 31.132 31.823 -0.009 0.000 0.656 54 V HN 0.471 nan 8.190 nan 0.000 0.451 55 M N 0.799 120.390 119.600 -0.015 0.000 2.254 55 M HA 0.042 4.522 4.480 0.000 0.000 0.265 55 M C 2.139 178.431 176.300 -0.013 0.000 1.066 55 M CA 1.786 57.075 55.300 -0.018 0.000 1.123 55 M CB -1.617 30.969 32.600 -0.023 0.000 1.388 55 M HN 0.430 nan 8.290 nan 0.000 0.425 56 G N 0.177 108.971 108.800 -0.011 0.000 2.985 56 G HA2 -0.077 3.883 3.960 0.000 0.000 0.209 56 G HA3 -0.077 3.883 3.960 0.000 0.000 0.209 56 G C 0.641 175.533 174.900 -0.012 0.000 1.165 56 G CA -0.243 44.850 45.100 -0.011 0.000 0.776 56 G HN 0.382 nan 8.290 nan 0.000 0.541 57 N N 0.976 119.672 118.700 -0.008 0.000 2.475 57 N HA 0.124 4.864 4.740 0.000 0.000 0.267 57 N C -1.610 173.878 175.510 -0.036 0.000 1.169 57 N CA -1.298 51.745 53.050 -0.011 0.000 0.947 57 N CB 2.089 40.585 38.487 0.015 0.000 1.061 57 N HN -0.125 nan 8.380 nan 0.000 0.466 58 P HA -0.081 nan 4.420 nan 0.000 0.217 58 P C 1.012 178.238 177.300 -0.122 0.000 1.150 58 P CA 1.181 64.238 63.100 -0.071 0.000 0.832 58 P CB 0.395 32.056 31.700 -0.065 0.000 0.787 59 K N -0.560 119.712 120.400 -0.213 0.000 2.148 59 K HA -0.034 4.286 4.320 0.000 0.000 0.204 59 K C 1.965 178.331 176.600 -0.390 0.000 1.050 59 K CA 1.010 57.013 56.287 -0.474 0.000 0.942 59 K CB -1.000 30.988 32.500 -0.855 0.000 0.724 59 K HN 0.114 nan 8.250 nan 0.000 0.446 60 V N 1.863 121.702 119.914 -0.125 0.000 2.307 60 V HA -0.216 3.904 4.120 0.000 0.000 0.245 60 V C 2.212 178.328 176.094 0.037 0.000 1.045 60 V CA 1.645 63.976 62.300 0.051 0.000 1.024 60 V CB -0.328 31.523 31.823 0.048 0.000 0.651 60 V HN 0.305 nan 8.190 nan 0.000 0.449 61 K N 0.357 120.752 120.400 -0.008 0.000 2.057 61 K HA -0.112 4.208 4.320 0.000 0.000 0.207 61 K C 2.272 178.874 176.600 0.003 0.000 1.049 61 K CA 1.516 57.798 56.287 -0.007 0.000 0.931 61 K CB -0.400 32.087 32.500 -0.021 0.000 0.714 61 K HN 0.464 nan 8.250 nan 0.000 0.440 62 A N 0.745 123.561 122.820 -0.007 0.000 1.929 62 A HA -0.186 4.134 4.320 0.000 0.000 0.216 62 A C 1.927 179.555 177.584 0.073 0.000 1.176 62 A CA 1.593 53.636 52.037 0.010 0.000 0.628 62 A CB -0.588 18.398 19.000 -0.024 0.000 0.816 62 A HN 0.339 nan 8.150 nan 0.000 0.444 63 H N -0.500 118.579 119.070 0.014 0.000 2.436 63 H HA 0.097 4.653 4.556 0.000 0.000 0.294 63 H C 2.079 177.490 175.328 0.137 0.000 1.048 63 H CA 1.358 57.482 56.048 0.127 0.000 1.353 63 H CB -0.390 29.543 29.762 0.285 0.000 1.414 63 H HN 0.328 nan 8.280 nan 0.000 0.536 64 G N 0.189 109.017 108.800 0.046 0.000 2.422 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 64 G C 1.668 176.571 174.900 0.006 0.000 1.140 64 G CA 0.519 45.622 45.100 0.005 0.000 0.775 64 G HN 0.393 nan 8.290 nan 0.000 0.545 65 K N 0.409 120.815 120.400 0.009 0.000 2.211 65 K HA -0.018 4.302 4.320 0.000 0.000 0.203 65 K C 2.263 178.889 176.600 0.044 0.000 1.050 65 K CA 0.931 57.230 56.287 0.020 0.000 0.945 65 K CB -0.062 32.447 32.500 0.015 0.000 0.732 65 K HN 0.222 nan 8.250 nan 0.000 0.451 66 K N -0.274 120.136 120.400 0.016 0.000 2.243 66 K HA -0.004 4.316 4.320 0.000 0.000 0.201 66 K C 1.807 178.438 176.600 0.051 0.000 1.051 66 K CA 0.568 56.870 56.287 0.025 0.000 0.970 66 K CB 0.365 32.865 32.500 -0.000 0.000 0.755 66 K HN -0.051 nan 8.250 nan 0.000 0.465 67 V N 1.319 121.252 119.914 0.033 0.000 2.453 67 V HA -0.173 3.947 4.120 0.000 0.000 0.247 67 V C 2.015 178.336 176.094 0.379 0.000 1.048 67 V CA 1.141 63.540 62.300 0.165 0.000 1.049 67 V CB -0.227 31.690 31.823 0.156 0.000 0.672 67 V HN 0.200 nan 8.190 nan 0.000 0.457 68 L N 1.274 122.677 121.223 0.299 0.000 2.141 68 L HA 0.049 4.389 4.340 0.000 0.000 0.209 68 L C 2.284 179.415 176.870 0.436 0.000 1.094 68 L CA 2.047 57.118 54.840 0.386 0.000 0.763 68 L CB -0.983 41.173 42.059 0.163 0.000 0.908 68 L HN 0.296 nan 8.230 nan 0.000 0.437 69 G N -1.616 107.348 108.800 0.273 0.000 2.448 69 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 69 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 69 G C 1.532 176.558 174.900 0.209 0.000 1.135 69 G CA 0.571 45.806 45.100 0.224 0.000 0.784 69 G HN 0.525 nan 8.290 nan 0.000 0.543 70 A N -0.014 122.937 122.820 0.219 0.000 1.975 70 A HA 0.347 4.667 4.320 0.000 0.000 0.215 70 A C 2.009 179.710 177.584 0.195 0.000 1.170 70 A CA 0.542 52.672 52.037 0.155 0.000 0.656 70 A CB -0.312 18.789 19.000 0.168 0.000 0.821 70 A HN 0.281 nan 8.150 nan 0.000 0.449 71 F N 0.397 120.502 119.950 0.258 0.000 2.234 71 F HA -0.073 4.454 4.527 0.000 0.000 0.296 71 F C 2.679 178.488 175.800 0.016 0.000 1.089 71 F CA 1.528 59.639 58.000 0.185 0.000 1.343 71 F CB 0.050 39.184 39.000 0.224 0.000 1.040 71 F HN 0.137 nan 8.300 nan 0.000 0.498 72 S N -0.462 115.450 115.700 0.355 0.000 2.402 72 S HA -0.182 4.288 4.470 0.000 0.000 0.229 72 S C 1.433 176.081 174.600 0.081 0.000 1.021 72 S CA 1.372 59.713 58.200 0.235 0.000 0.974 72 S CB -0.335 63.168 63.200 0.505 0.000 0.800 72 S HN 0.327 nan 8.310 nan 0.000 0.484 73 D N 1.022 121.472 120.400 0.084 0.000 2.144 73 D HA -0.003 4.637 4.640 0.000 0.000 0.200 73 D C 2.066 178.368 176.300 0.005 0.000 0.978 73 D CA 1.165 55.178 54.000 0.021 0.000 0.833 73 D CB -0.372 40.373 40.800 -0.091 0.000 0.961 73 D HN 0.425 nan 8.370 nan 0.000 0.470 74 G N -0.294 108.495 108.800 -0.019 0.000 2.464 74 G HA2 -0.119 3.842 3.960 0.000 0.000 0.217 74 G HA3 -0.119 3.842 3.960 0.000 0.000 0.217 74 G C 1.491 176.393 174.900 0.003 0.000 1.138 74 G CA 0.017 45.145 45.100 0.047 0.000 0.793 74 G HN 0.241 nan 8.290 nan 0.000 0.539 75 L N 0.360 121.527 121.223 -0.092 0.000 2.291 75 L HA 0.097 4.437 4.340 0.000 0.000 0.214 75 L C 3.052 179.820 176.870 -0.171 0.000 1.120 75 L CA 0.719 55.447 54.840 -0.186 0.000 0.799 75 L CB -0.018 41.813 42.059 -0.379 0.000 0.925 75 L HN 0.317 nan 8.230 nan 0.000 0.446 76 A N -1.484 121.222 122.820 -0.189 0.000 2.095 76 A HA -0.029 4.291 4.320 0.000 0.000 0.212 76 A C 0.635 177.924 177.584 -0.491 0.000 1.162 76 A CA 0.450 52.286 52.037 -0.334 0.000 0.753 76 A CB -0.329 18.428 19.000 -0.406 0.000 0.840 76 A HN 0.475 nan 8.150 nan 0.000 0.468 77 H N -0.704 118.317 119.070 -0.082 0.000 2.500 77 H HA 0.419 4.975 4.556 0.000 0.000 0.243 77 H C 0.744 176.038 175.328 -0.058 0.000 1.318 77 H CA -0.312 55.688 56.048 -0.079 0.000 1.077 77 H CB 0.237 29.930 29.762 -0.115 0.000 1.748 77 H HN 0.223 nan 8.280 nan 0.000 0.556 78 L N 0.191 121.418 121.223 0.007 0.000 2.275 78 L HA -0.152 4.188 4.340 0.000 0.000 0.215 78 L C 1.356 178.239 176.870 0.022 0.000 1.119 78 L CA 1.635 56.479 54.840 0.007 0.000 0.790 78 L CB -0.027 42.013 42.059 -0.032 0.000 0.919 78 L HN 0.598 nan 8.230 nan 0.000 0.443 79 D N -2.249 118.164 120.400 0.022 0.000 2.289 79 D HA -0.132 4.508 4.640 0.000 0.000 0.207 79 D C 0.960 177.273 176.300 0.021 0.000 0.966 79 D CA 0.351 54.364 54.000 0.022 0.000 0.868 79 D CB -0.083 40.725 40.800 0.013 0.000 0.943 79 D HN 0.097 nan 8.370 nan 0.000 0.514 80 N N -0.102 118.614 118.700 0.027 0.000 2.791 80 N HA 0.210 4.950 4.740 0.000 0.000 0.265 80 N C -0.051 175.452 175.510 -0.012 0.000 1.580 80 N CA -0.221 52.825 53.050 -0.006 0.000 0.809 80 N CB 0.417 38.889 38.487 -0.024 0.000 1.178 80 N HN 0.046 nan 8.380 nan 0.000 0.499 81 L N 0.244 121.480 121.223 0.022 0.000 2.240 81 L HA 0.099 4.439 4.340 0.000 0.000 0.211 81 L C 2.340 179.267 176.870 0.095 0.000 1.106 81 L CA 0.590 55.489 54.840 0.099 0.000 0.793 81 L CB -0.066 42.074 42.059 0.135 0.000 0.927 81 L HN 0.420 nan 8.230 nan 0.000 0.446 82 K N 0.504 120.886 120.400 -0.030 0.000 2.057 82 K HA -0.143 4.177 4.320 0.000 0.000 0.207 82 K C 1.942 178.466 176.600 -0.127 0.000 1.049 82 K CA 1.560 57.766 56.287 -0.136 0.000 0.931 82 K CB -0.183 32.160 32.500 -0.262 0.000 0.714 82 K HN 0.354 nan 8.250 nan 0.000 0.440 83 G N -0.446 108.277 108.800 -0.128 0.000 2.464 83 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 83 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 83 G C 1.342 176.123 174.900 -0.199 0.000 1.138 83 G CA 0.827 45.840 45.100 -0.145 0.000 0.793 83 G HN 0.290 nan 8.290 nan 0.000 0.539 84 T N 0.595 114.992 114.554 -0.262 0.000 2.904 84 T HA 0.019 4.369 4.350 0.000 0.000 0.267 84 T C 1.428 175.767 174.700 -0.601 0.000 1.059 84 T CA 0.593 62.403 62.100 -0.483 0.000 1.137 84 T CB -0.224 68.286 68.868 -0.597 0.000 0.879 84 T HN 0.287 nan 8.240 nan 0.000 0.467 85 F N 0.507 120.358 119.950 -0.166 0.000 2.641 85 F HA 0.511 5.038 4.527 0.000 0.000 0.302 85 F C 2.021 177.735 175.800 -0.143 0.000 1.098 85 F CA -0.604 57.291 58.000 -0.174 0.000 1.318 85 F CB -0.174 38.689 39.000 -0.229 0.000 1.035 85 F HN 0.067 nan 8.300 nan 0.000 0.551 86 A N 0.183 122.991 122.820 -0.020 0.000 1.883 86 A HA -0.202 4.118 4.320 0.000 0.000 0.217 86 A C 2.266 179.843 177.584 -0.011 0.000 1.186 86 A CA 2.598 54.619 52.037 -0.027 0.000 0.624 86 A CB -1.083 17.881 19.000 -0.061 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.444 87 T N 0.117 114.659 114.554 -0.021 0.000 2.857 87 T HA 0.009 4.359 4.350 0.000 0.000 0.266 87 T C 1.740 176.463 174.700 0.039 0.000 1.048 87 T CA 1.283 63.380 62.100 -0.004 0.000 1.139 87 T CB -0.284 68.573 68.868 -0.019 0.000 0.874 87 T HN 0.333 nan 8.240 nan 0.000 0.455 88 L N 0.839 122.106 121.223 0.074 0.000 2.291 88 L HA 0.040 4.380 4.340 0.000 0.000 0.214 88 L C 2.730 179.703 176.870 0.171 0.000 1.120 88 L CA 0.571 55.515 54.840 0.174 0.000 0.799 88 L CB -0.319 41.851 42.059 0.184 0.000 0.925 88 L HN 0.257 nan 8.230 nan 0.000 0.446 89 S N -0.428 115.304 115.700 0.053 0.000 2.436 89 S HA -0.112 4.358 4.470 0.000 0.000 0.228 89 S C 1.759 176.357 174.600 -0.004 0.000 1.014 89 S CA 0.876 59.077 58.200 0.002 0.000 0.950 89 S CB 0.056 63.251 63.200 -0.008 0.000 0.784 89 S HN 0.438 nan 8.310 nan 0.000 0.504 90 E N 0.253 120.453 120.200 0.000 0.000 2.112 90 E HA -0.049 4.301 4.350 0.000 0.000 0.190 90 E C 1.937 178.515 176.600 -0.038 0.000 0.979 90 E CA 0.764 57.141 56.400 -0.038 0.000 0.814 90 E CB -0.146 29.537 29.700 -0.028 0.000 0.762 90 E HN 0.372 nan 8.360 nan 0.000 0.460 91 L N 0.610 121.842 121.223 0.016 0.000 1.988 91 L HA -0.141 4.199 4.340 0.000 0.000 0.207 91 L C 1.894 178.725 176.870 -0.065 0.000 1.071 91 L CA 2.024 56.846 54.840 -0.030 0.000 0.744 91 L CB -0.404 41.643 42.059 -0.020 0.000 0.893 91 L HN 0.055 nan 8.230 nan 0.000 0.433 92 H N -1.890 117.183 119.070 0.006 0.000 2.491 92 H HA -0.045 4.511 4.556 0.000 0.000 0.290 92 H C 1.993 177.380 175.328 0.098 0.000 1.050 92 H CA 1.463 57.571 56.048 0.100 0.000 1.309 92 H CB -0.269 29.614 29.762 0.202 0.000 1.392 92 H HN 0.418 nan 8.280 nan 0.000 0.554 93 C N -0.611 118.704 119.300 0.024 0.000 2.598 93 C HA 0.048 4.508 4.460 0.000 0.000 0.291 93 C C 2.129 176.890 174.990 -0.381 0.000 1.437 93 C CA 0.023 58.878 59.018 -0.272 0.000 1.864 93 C CB -0.028 27.286 27.740 -0.711 0.000 2.068 93 C HN 0.504 nan 8.230 nan 0.000 0.618 94 D N 1.215 121.421 120.400 -0.324 0.000 2.183 94 D HA -0.058 4.582 4.640 0.000 0.000 0.203 94 D C 1.992 178.035 176.300 -0.429 0.000 0.969 94 D CA 1.127 54.943 54.000 -0.307 0.000 0.842 94 D CB -0.180 40.533 40.800 -0.144 0.000 0.957 94 D HN 0.577 nan 8.370 nan 0.000 0.484 95 K N -0.218 119.979 120.400 -0.338 0.000 2.161 95 K HA 0.210 4.530 4.320 0.000 0.000 0.205 95 K C 2.205 178.682 176.600 -0.206 0.000 1.035 95 K CA 0.096 56.251 56.287 -0.219 0.000 0.970 95 K CB 0.136 32.574 32.500 -0.104 0.000 0.866 95 K HN -0.013 nan 8.250 nan 0.000 0.461 96 L N 0.399 121.530 121.223 -0.154 0.000 2.240 96 L HA 0.019 4.359 4.340 0.000 0.000 0.211 96 L C -0.087 176.906 176.870 0.206 0.000 1.106 96 L CA 0.371 55.223 54.840 0.020 0.000 0.793 96 L CB -0.440 41.608 42.059 -0.018 0.000 0.927 96 L HN 0.398 nan 8.230 nan 0.000 0.446 97 H N -0.821 118.367 119.070 0.198 0.000 2.756 97 H HA -0.099 4.457 4.556 0.000 0.000 0.315 97 H C -0.331 175.191 175.328 0.323 0.000 1.210 97 H CA 0.088 56.295 56.048 0.266 0.000 1.150 97 H CB -2.034 27.851 29.762 0.203 0.000 1.463 97 H HN 0.056 nan 8.280 nan 0.000 0.427 98 V N 0.909 120.985 119.914 0.270 0.000 2.488 98 V HA 0.017 4.138 4.120 0.000 0.000 0.277 98 V C 1.112 177.146 176.094 -0.100 0.000 1.046 98 V CA -0.225 62.040 62.300 -0.058 0.000 0.986 98 V CB 1.424 33.110 31.823 -0.229 0.000 0.989 98 V HN 0.346 nan 8.190 nan 0.000 0.475 99 D N 7.319 127.624 120.400 -0.157 0.000 2.458 99 D HA 0.102 4.743 4.640 0.000 0.000 0.243 99 D C -1.013 174.932 176.300 -0.592 0.000 1.146 99 D CA -1.058 52.761 54.000 -0.301 0.000 0.877 99 D CB 1.220 41.915 40.800 -0.175 0.000 1.176 99 D HN 0.336 nan 8.370 nan 0.000 0.461 100 P HA -0.206 nan 4.420 nan 0.000 0.222 100 P C 0.868 177.920 177.300 -0.413 0.000 1.142 100 P CA 0.852 63.551 63.100 -0.668 0.000 0.788 100 P CB 0.353 31.890 31.700 -0.273 0.000 0.767 101 E N 0.822 120.841 120.200 -0.302 0.000 2.152 101 E HA -0.122 4.229 4.350 0.000 0.000 0.192 101 E C 1.798 178.328 176.600 -0.116 0.000 0.983 101 E CA 1.051 57.358 56.400 -0.155 0.000 0.818 101 E CB -0.826 28.794 29.700 -0.133 0.000 0.758 101 E HN 0.170 nan 8.360 nan 0.000 0.467 102 N N -0.252 118.342 118.700 -0.177 0.000 2.396 102 N HA -0.102 4.638 4.740 0.000 0.000 0.180 102 N C 1.072 176.628 175.510 0.077 0.000 1.028 102 N CA 0.638 53.651 53.050 -0.062 0.000 0.893 102 N CB -0.141 38.310 38.487 -0.060 0.000 0.967 102 N HN 0.214 nan 8.380 nan 0.000 0.440 103 F N 1.788 121.742 119.950 0.006 0.000 2.163 103 F HA -0.033 4.494 4.527 0.000 0.000 0.297 103 F C 2.472 178.286 175.800 0.024 0.000 1.094 103 F CA 0.705 58.704 58.000 -0.002 0.000 1.290 103 F CB -0.659 38.316 39.000 -0.042 0.000 1.017 103 F HN 0.117 nan 8.300 nan 0.000 0.483 104 R N 0.372 120.996 120.500 0.207 0.000 2.193 104 R HA 0.007 4.347 4.340 0.000 0.000 0.213 104 R C 1.654 178.019 176.300 0.109 0.000 1.055 104 R CA 1.035 57.218 56.100 0.139 0.000 0.995 104 R CB -0.903 29.455 30.300 0.097 0.000 0.893 104 R HN 0.274 nan 8.270 nan 0.000 0.459 105 L N 0.140 121.402 121.223 0.065 0.000 2.072 105 L HA -0.026 4.314 4.340 0.000 0.000 0.205 105 L C 2.208 179.163 176.870 0.142 0.000 1.079 105 L CA 0.577 55.427 54.840 0.017 0.000 0.752 105 L CB -0.449 41.457 42.059 -0.256 0.000 0.906 105 L HN 0.222 nan 8.230 nan 0.000 0.436 106 L N 0.327 121.653 121.223 0.172 0.000 2.083 106 L HA -0.058 4.283 4.340 0.000 0.000 0.209 106 L C 2.303 179.277 176.870 0.175 0.000 1.083 106 L CA 2.023 56.983 54.840 0.200 0.000 0.752 106 L CB -0.979 41.231 42.059 0.251 0.000 0.899 106 L HN 0.125 nan 8.230 nan 0.000 0.433 107 G N -0.976 107.952 108.800 0.214 0.000 2.408 107 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 107 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 107 G C 1.422 176.388 174.900 0.110 0.000 1.150 107 G CA 0.714 45.929 45.100 0.191 0.000 0.776 107 G HN 0.427 nan 8.290 nan 0.000 0.542 108 N N 0.112 118.889 118.700 0.128 0.000 2.270 108 N HA -0.050 4.690 4.740 0.000 0.000 0.181 108 N C 2.223 177.788 175.510 0.092 0.000 1.016 108 N CA 0.580 53.702 53.050 0.120 0.000 0.870 108 N CB -0.138 38.431 38.487 0.137 0.000 0.979 108 N HN 0.180 nan 8.380 nan 0.000 0.431 109 V N 0.816 120.788 119.914 0.097 0.000 2.591 109 V HA -0.083 4.037 4.120 0.000 0.000 0.249 109 V C 2.170 178.247 176.094 -0.030 0.000 1.053 109 V CA 0.675 63.005 62.300 0.050 0.000 1.068 109 V CB -0.310 31.567 31.823 0.090 0.000 0.689 109 V HN 0.186 nan 8.190 nan 0.000 0.462 110 L N -0.116 121.073 121.223 -0.058 0.000 2.056 110 L HA -0.070 4.270 4.340 0.000 0.000 0.207 110 L C 2.330 179.097 176.870 -0.172 0.000 1.078 110 L CA 1.810 56.555 54.840 -0.158 0.000 0.749 110 L CB -0.388 41.487 42.059 -0.306 0.000 0.901 110 L HN 0.117 nan 8.230 nan 0.000 0.433 111 V N -1.309 118.546 119.914 -0.098 0.000 2.490 111 V HA -0.328 3.792 4.120 0.000 0.000 0.250 111 V C 2.546 178.523 176.094 -0.194 0.000 1.061 111 V CA 1.803 64.051 62.300 -0.087 0.000 1.064 111 V CB -0.691 31.207 31.823 0.125 0.000 0.670 111 V HN 0.630 nan 8.190 nan 0.000 0.461 112 C N -0.959 118.281 119.300 -0.100 0.000 2.446 112 C HA -0.021 4.439 4.460 0.000 0.000 0.279 112 C C 2.663 177.580 174.990 -0.121 0.000 1.366 112 C CA 0.501 59.465 59.018 -0.091 0.000 1.763 112 C CB -0.562 27.150 27.740 -0.046 0.000 1.929 112 C HN 0.448 nan 8.230 nan 0.000 0.509 113 V N 0.708 120.542 119.914 -0.133 0.000 2.488 113 V HA -0.108 4.012 4.120 0.000 0.000 0.246 113 V C 2.224 178.256 176.094 -0.103 0.000 1.046 113 V CA 1.448 63.704 62.300 -0.073 0.000 1.053 113 V CB -0.486 31.273 31.823 -0.107 0.000 0.679 113 V HN 0.536 nan 8.190 nan 0.000 0.458 114 L N 0.165 121.209 121.223 -0.299 0.000 2.201 114 L HA -0.084 4.256 4.340 0.000 0.000 0.212 114 L C 2.616 179.173 176.870 -0.522 0.000 1.105 114 L CA 1.338 55.949 54.840 -0.382 0.000 0.775 114 L CB -0.616 41.032 42.059 -0.685 0.000 0.913 114 L HN 0.362 nan 8.230 nan 0.000 0.440 115 A N -1.352 121.058 122.820 -0.684 0.000 1.930 115 A HA -0.210 4.110 4.320 0.000 0.000 0.215 115 A C 2.231 179.791 177.584 -0.041 0.000 1.176 115 A CA 1.007 52.800 52.037 -0.408 0.000 0.632 115 A CB -0.729 18.140 19.000 -0.218 0.000 0.819 115 A HN 0.446 nan 8.150 nan 0.000 0.445 116 H N -1.698 117.302 119.070 -0.116 0.000 2.389 116 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 116 H C 1.881 177.138 175.328 -0.118 0.000 1.081 116 H CA 1.544 57.545 56.048 -0.079 0.000 1.345 116 H CB -0.031 29.698 29.762 -0.055 0.000 1.393 116 H HN 0.650 nan 8.280 nan 0.000 0.520 117 H N -1.113 117.813 119.070 -0.240 0.000 2.384 117 H HA -0.061 4.495 4.556 0.000 0.000 0.300 117 H C 1.531 176.533 175.328 -0.544 0.000 1.057 117 H CA 1.036 56.808 56.048 -0.461 0.000 1.370 117 H CB 0.127 29.541 29.762 -0.580 0.000 1.417 117 H HN 0.337 nan 8.280 nan 0.000 0.527 118 F N 0.193 120.140 119.950 -0.004 0.000 2.754 118 F HA 0.151 4.678 4.527 0.000 0.000 0.297 118 F C 1.922 177.747 175.800 0.041 0.000 1.122 118 F CA 0.455 58.471 58.000 0.028 0.000 1.400 118 F CB 0.259 39.311 39.000 0.088 0.000 1.117 118 F HN 0.244 nan 8.300 nan 0.000 0.587 119 G N 1.126 110.016 108.800 0.150 0.000 2.591 119 G HA2 -0.411 3.549 3.960 0.000 0.000 0.298 119 G HA3 -0.411 3.549 3.960 0.000 0.000 0.298 119 G C 1.153 176.165 174.900 0.186 0.000 1.195 119 G CA 0.586 45.756 45.100 0.117 0.000 0.989 119 G HN 0.282 nan 8.290 nan 0.000 0.551 120 K N 0.872 121.354 120.400 0.137 0.000 2.283 120 K HA 0.004 4.324 4.320 0.000 0.000 0.202 120 K C 2.314 179.003 176.600 0.148 0.000 1.048 120 K CA 1.229 57.592 56.287 0.128 0.000 0.948 120 K CB -0.077 32.472 32.500 0.082 0.000 0.742 120 K HN 0.571 nan 8.250 nan 0.000 0.458 121 E N 0.057 120.370 120.200 0.188 0.000 2.338 121 E HA -0.138 4.212 4.350 0.000 0.000 0.197 121 E C -0.187 176.535 176.600 0.204 0.000 1.007 121 E CA 0.344 56.855 56.400 0.185 0.000 0.849 121 E CB 0.124 29.966 29.700 0.236 0.000 0.774 121 E HN 0.113 nan 8.360 nan 0.000 0.506 122 F N 2.371 122.380 119.950 0.098 0.000 2.606 122 F HA 0.098 4.625 4.527 0.000 0.000 0.347 122 F C 0.181 176.022 175.800 0.069 0.000 1.207 122 F CA -0.453 57.592 58.000 0.074 0.000 1.306 122 F CB -0.366 38.697 39.000 0.105 0.000 1.657 122 F HN -0.214 nan 8.300 nan 0.000 0.606 123 T N 1.393 115.912 114.554 -0.057 0.000 2.855 123 T HA 0.132 4.482 4.350 0.000 0.000 0.314 123 T C -1.530 173.071 174.700 -0.164 0.000 1.077 123 T CA -1.255 60.807 62.100 -0.064 0.000 1.095 123 T CB 0.953 69.798 68.868 -0.039 0.000 0.987 123 T HN 0.178 nan 8.240 nan 0.000 0.546 124 P HA -0.061 nan 4.420 nan 0.000 0.216 124 P C -1.137 176.095 177.300 -0.114 0.000 1.153 124 P CA 1.251 64.300 63.100 -0.085 0.000 0.858 124 P CB -0.936 30.748 31.700 -0.027 0.000 0.789 125 P HA -0.019 nan 4.420 nan 0.000 0.229 125 P C 1.347 178.574 177.300 -0.123 0.000 1.160 125 P CA 0.916 63.964 63.100 -0.087 0.000 0.777 125 P CB -0.169 31.495 31.700 -0.060 0.000 0.814 126 V N 0.472 120.268 119.914 -0.197 0.000 2.488 126 V HA -0.164 3.956 4.120 0.000 0.000 0.246 126 V C 2.962 178.891 176.094 -0.274 0.000 1.046 126 V CA 1.530 63.696 62.300 -0.224 0.000 1.053 126 V CB -1.126 30.529 31.823 -0.280 0.000 0.679 126 V HN 0.140 nan 8.190 nan 0.000 0.458 127 Q N 0.256 119.761 119.800 -0.493 0.000 2.079 127 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 127 Q C 2.266 178.257 176.000 -0.015 0.000 0.974 127 Q CA 1.761 57.374 55.803 -0.316 0.000 0.840 127 Q CB -0.238 28.367 28.738 -0.221 0.000 0.898 127 Q HN 0.613 nan 8.270 nan 0.000 0.430 128 A N 0.648 123.438 122.820 -0.049 0.000 1.978 128 A HA -0.155 4.165 4.320 0.000 0.000 0.220 128 A C 2.180 179.762 177.584 -0.003 0.000 1.170 128 A CA 1.724 53.756 52.037 -0.009 0.000 0.636 128 A CB -0.744 18.241 19.000 -0.025 0.000 0.810 128 A HN 0.553 nan 8.150 nan 0.000 0.448 129 A N -1.716 121.081 122.820 -0.039 0.000 1.874 129 A HA 0.037 4.357 4.320 0.000 0.000 0.214 129 A C 2.040 179.570 177.584 -0.090 0.000 1.189 129 A CA 1.292 53.272 52.037 -0.096 0.000 0.615 129 A CB -0.726 18.165 19.000 -0.181 0.000 0.830 129 A HN 0.514 nan 8.150 nan 0.000 0.443 130 Y N 0.452 120.759 120.300 0.012 0.000 2.352 130 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 130 Y C 2.681 178.635 175.900 0.090 0.000 1.136 130 Y CA 1.525 59.673 58.100 0.080 0.000 1.227 130 Y CB 0.045 38.623 38.460 0.197 0.000 0.991 130 Y HN 0.317 nan 8.280 nan 0.000 0.545 131 Q N 0.166 120.092 119.800 0.211 0.000 2.230 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 131 Q C 1.869 177.933 176.000 0.107 0.000 0.963 131 Q CA 1.107 57.004 55.803 0.156 0.000 0.866 131 Q CB -0.122 28.688 28.738 0.120 0.000 0.931 131 Q HN 0.498 nan 8.270 nan 0.000 0.452 132 K N -0.139 120.302 120.400 0.069 0.000 2.167 132 K HA -0.017 4.303 4.320 0.000 0.000 0.203 132 K C 2.152 178.776 176.600 0.041 0.000 1.052 132 K CA 0.692 57.004 56.287 0.041 0.000 0.956 132 K CB 0.206 32.714 32.500 0.015 0.000 0.735 132 K HN -0.039 nan 8.250 nan 0.000 0.451 133 V N 1.340 121.281 119.914 0.046 0.000 2.283 133 V HA -0.205 3.915 4.120 0.000 0.000 0.243 133 V C 2.347 178.517 176.094 0.127 0.000 1.039 133 V CA 1.830 64.163 62.300 0.054 0.000 1.016 133 V CB -0.417 31.413 31.823 0.013 0.000 0.650 133 V HN 0.219 nan 8.190 nan 0.000 0.449 134 V N -0.732 119.307 119.914 0.208 0.000 2.594 134 V HA -0.076 4.044 4.120 0.000 0.000 0.253 134 V C 2.290 178.469 176.094 0.141 0.000 1.069 134 V CA 1.893 64.353 62.300 0.266 0.000 1.082 134 V CB -1.133 30.860 31.823 0.283 0.000 0.680 134 V HN 0.379 nan 8.190 nan 0.000 0.469 135 A N 0.978 123.856 122.820 0.098 0.000 2.021 135 A HA 0.283 4.603 4.320 0.000 0.000 0.216 135 A C 2.295 179.892 177.584 0.022 0.000 1.163 135 A CA 1.232 53.306 52.037 0.063 0.000 0.676 135 A CB -1.054 17.983 19.000 0.060 0.000 0.818 135 A HN 0.646 nan 8.150 nan 0.000 0.453 136 G N -0.536 108.270 108.800 0.010 0.000 2.403 136 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 136 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 136 G C 1.440 176.280 174.900 -0.100 0.000 1.154 136 G CA 1.151 46.241 45.100 -0.017 0.000 0.784 136 G HN 0.259 nan 8.290 nan 0.000 0.538 137 V N 1.470 121.271 119.914 -0.188 0.000 2.358 137 V HA -0.077 4.043 4.120 0.000 0.000 0.246 137 V C 3.293 179.020 176.094 -0.613 0.000 1.047 137 V CA 1.918 63.871 62.300 -0.578 0.000 1.035 137 V CB -0.654 30.766 31.823 -0.672 0.000 0.658 137 V HN 0.448 nan 8.190 nan 0.000 0.452 138 A N 0.021 122.669 122.820 -0.286 0.000 1.902 138 A HA -0.243 4.077 4.320 0.000 0.000 0.217 138 A C 2.159 179.723 177.584 -0.033 0.000 1.181 138 A CA 1.998 53.953 52.037 -0.137 0.000 0.623 138 A CB -0.681 18.358 19.000 0.065 0.000 0.818 138 A HN 0.544 nan 8.150 nan 0.000 0.443 139 N N -0.024 118.672 118.700 -0.008 0.000 2.396 139 N HA -0.021 4.719 4.740 0.000 0.000 0.180 139 N C 1.721 177.271 175.510 0.067 0.000 1.028 139 N CA 1.132 54.231 53.050 0.081 0.000 0.893 139 N CB -0.112 38.421 38.487 0.077 0.000 0.967 139 N HN 0.418 nan 8.380 nan 0.000 0.440 140 A N 0.237 123.013 122.820 -0.074 0.000 1.975 140 A HA 0.026 4.346 4.320 0.000 0.000 0.215 140 A C 2.060 179.574 177.584 -0.116 0.000 1.170 140 A CA 0.404 52.395 52.037 -0.077 0.000 0.656 140 A CB -0.313 18.646 19.000 -0.067 0.000 0.821 140 A HN 0.233 nan 8.150 nan 0.000 0.449 141 L N -0.894 120.127 121.223 -0.337 0.000 2.313 141 L HA 0.172 4.512 4.340 0.000 0.000 0.214 141 L C 2.143 178.927 176.870 -0.144 0.000 1.119 141 L CA 1.394 55.947 54.840 -0.477 0.000 0.809 141 L CB -0.108 41.267 42.059 -1.140 0.000 0.933 141 L HN 0.310 nan 8.230 nan 0.000 0.449 142 A N -2.764 120.141 122.820 0.141 0.000 2.415 142 A HA 0.005 4.325 4.320 0.000 0.000 0.248 142 A C 1.804 179.556 177.584 0.281 0.000 1.299 142 A CA -0.180 52.138 52.037 0.469 0.000 0.899 142 A CB -0.966 18.369 19.000 0.559 0.000 0.997 142 A HN 0.477 nan 8.150 nan 0.000 0.506 143 H N 0.269 119.300 119.070 -0.065 0.000 2.457 143 H HA 0.012 4.568 4.556 0.000 0.000 0.294 143 H C 1.043 176.093 175.328 -0.463 0.000 1.064 143 H CA 1.049 56.843 56.048 -0.423 0.000 1.330 143 H CB 0.327 29.916 29.762 -0.288 0.000 1.395 143 H HN 0.221 nan 8.280 nan 0.000 0.541 144 K N 0.566 120.817 120.400 -0.247 0.000 2.555 144 K HA -0.082 4.238 4.320 0.000 0.000 0.193 144 K C 0.244 176.713 176.600 -0.218 0.000 1.032 144 K CA 0.288 56.416 56.287 -0.265 0.000 1.004 144 K CB -0.106 32.245 32.500 -0.249 0.000 0.804 144 K HN 0.391 nan 8.250 nan 0.000 0.496 145 Y N 0.152 120.484 120.300 0.053 0.000 2.537 145 Y HA 0.120 4.670 4.550 0.000 0.000 0.303 145 Y C 0.633 176.687 175.900 0.256 0.000 1.176 145 Y CA -0.241 57.956 58.100 0.162 0.000 1.273 145 Y CB -0.208 38.356 38.460 0.173 0.000 1.110 145 Y HN 0.071 nan 8.280 nan 0.000 0.518 146 H N 0.000 119.076 119.070 0.011 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 146 H CB 0.000 29.655 29.762 -0.178 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496