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 1ujb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVFIMRHGD AALDAASDSV RPLTTNGCDE SRLMANWLKG QKVEIERVLV DATA SEQUENCE SPFLRAEQTL EEVGDCLNLP SSAEVLPELT PCGDVGLVSA YLQALTNEGV DATA SEQUENCE ASVLVISHLP LVGYLVAELC PGETPPMFTT SAIASVTLDE SGNGTFNWQM DATA SEQUENCE SPCNLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 Q N 3.069 122.832 119.800 -0.062 0.000 2.279 2 Q HA 0.530 4.870 4.340 0.001 0.000 0.256 2 Q C -1.147 174.712 176.000 -0.236 0.000 0.937 2 Q CA -0.191 55.492 55.803 -0.199 0.000 0.933 2 Q CB 1.787 30.435 28.738 -0.150 0.000 1.189 2 Q HN 0.577 nan 8.270 nan 0.000 0.417 3 V N 4.447 124.140 119.914 -0.369 0.000 2.409 3 V HA 0.410 4.530 4.120 0.001 0.000 0.291 3 V C -0.648 175.202 176.094 -0.406 0.000 1.020 3 V CA -0.621 61.536 62.300 -0.237 0.000 0.848 3 V CB 0.779 32.526 31.823 -0.128 0.000 0.990 3 V HN 0.540 nan 8.190 nan 0.000 0.430 4 F N 5.086 125.041 119.950 0.009 0.000 2.361 4 F HA 0.575 5.103 4.527 0.002 0.000 0.364 4 F C 0.290 176.120 175.800 0.050 0.000 1.117 4 F CA -0.456 57.562 58.000 0.030 0.000 1.071 4 F CB 1.177 40.224 39.000 0.079 0.000 1.188 4 F HN 0.278 nan 8.300 nan 0.000 0.464 5 I N 5.159 125.841 120.570 0.187 0.000 2.304 5 I HA 0.364 4.535 4.170 0.001 0.000 0.291 5 I C -0.268 175.999 176.117 0.250 0.000 1.018 5 I CA -0.285 61.103 61.300 0.147 0.000 1.260 5 I CB 1.264 39.316 38.000 0.088 0.000 1.390 5 I HN 0.599 nan 8.210 nan 0.000 0.475 6 M N 6.997 126.681 119.600 0.140 0.000 2.393 6 M HA 0.465 4.946 4.480 0.001 0.000 0.316 6 M C -0.713 175.578 176.300 -0.016 0.000 1.087 6 M CA -0.681 54.707 55.300 0.146 0.000 0.937 6 M CB 2.217 34.897 32.600 0.133 0.000 1.668 6 M HN 0.549 nan 8.290 nan 0.000 0.438 7 R N 2.714 123.211 120.500 -0.005 0.000 2.349 7 R HA 0.332 4.672 4.340 0.001 0.000 0.299 7 R C -0.675 175.504 176.300 -0.203 0.000 1.027 7 R CA -0.473 55.500 56.100 -0.210 0.000 0.958 7 R CB 0.665 30.852 30.300 -0.188 0.000 1.047 7 R HN 0.873 nan 8.270 nan 0.000 0.468 8 H N 1.341 120.335 119.070 -0.127 0.000 2.895 8 H HA 0.198 4.755 4.556 0.001 0.000 0.371 8 H C 0.535 175.846 175.328 -0.028 0.000 1.219 8 H CA 0.071 56.061 56.048 -0.097 0.000 1.431 8 H CB 0.184 29.840 29.762 -0.178 0.000 1.414 8 H HN 0.741 nan 8.280 nan 0.000 0.617 9 G N -0.002 108.905 108.800 0.177 0.000 2.651 9 G HA2 0.082 4.043 3.960 0.001 0.000 0.260 9 G HA3 0.082 4.043 3.960 0.001 0.000 0.260 9 G C -0.629 174.393 174.900 0.203 0.000 1.216 9 G CA -0.353 44.825 45.100 0.130 0.000 0.913 9 G HN 0.951 nan 8.290 nan 0.000 0.535 10 D N -0.466 120.004 120.400 0.115 0.000 2.487 10 D HA 0.388 5.029 4.640 0.001 0.000 0.243 10 D C 0.414 176.779 176.300 0.108 0.000 1.154 10 D CA 0.626 54.691 54.000 0.108 0.000 0.876 10 D CB 0.527 41.365 40.800 0.062 0.000 1.161 10 D HN 0.513 nan 8.370 nan 0.000 0.478 11 A N 3.159 126.049 122.820 0.116 0.000 2.337 11 A HA 0.727 5.048 4.320 0.001 0.000 0.331 11 A C -0.104 177.507 177.584 0.045 0.000 1.137 11 A CA -0.401 51.675 52.037 0.066 0.000 0.807 11 A CB 1.297 20.321 19.000 0.040 0.000 1.250 11 A HN 0.785 nan 8.150 nan 0.000 0.468 12 A N 0.814 123.648 122.820 0.023 0.000 2.540 12 A HA 0.357 4.678 4.320 0.001 0.000 0.239 12 A C 0.942 178.535 177.584 0.015 0.000 1.061 12 A CA -0.094 51.952 52.037 0.015 0.000 0.758 12 A CB -0.324 18.679 19.000 0.004 0.000 0.991 12 A HN 0.938 nan 8.150 nan 0.000 0.502 13 L N 0.384 121.616 121.223 0.015 0.000 2.275 13 L HA 0.001 4.342 4.340 0.001 0.000 0.215 13 L C 0.443 177.316 176.870 0.005 0.000 1.119 13 L CA 0.941 55.790 54.840 0.015 0.000 0.790 13 L CB -0.226 41.842 42.059 0.015 0.000 0.919 13 L HN 0.760 nan 8.230 nan 0.000 0.443 14 D N -1.011 119.389 120.400 -0.001 0.000 2.819 14 D HA 0.715 5.356 4.640 0.001 0.000 0.232 14 D C -0.958 175.333 176.300 -0.015 0.000 1.160 14 D CA -0.098 53.897 54.000 -0.008 0.000 0.858 14 D CB 2.093 42.889 40.800 -0.006 0.000 1.610 14 D HN 0.066 nan 8.370 nan 0.000 0.481 15 A N 1.328 124.133 122.820 -0.024 0.000 2.536 15 A HA 0.682 5.002 4.320 0.001 0.000 0.293 15 A C 0.356 177.917 177.584 -0.038 0.000 1.119 15 A CA -0.003 52.014 52.037 -0.033 0.000 0.654 15 A CB 0.334 19.308 19.000 -0.045 0.000 1.291 15 A HN 0.574 nan 8.150 nan 0.000 0.439 16 A N -0.198 122.596 122.820 -0.044 0.000 1.972 16 A HA 0.388 4.709 4.320 0.001 0.000 0.219 16 A C 1.133 178.684 177.584 -0.055 0.000 1.169 16 A CA 2.381 54.392 52.037 -0.044 0.000 0.635 16 A CB -0.701 18.273 19.000 -0.044 0.000 0.810 16 A HN 2.437 nan 8.150 nan 0.000 0.446 17 S N -3.099 112.555 115.700 -0.076 0.000 2.587 17 S HA 0.359 4.829 4.470 0.001 0.000 0.269 17 S C -0.036 174.484 174.600 -0.133 0.000 1.154 17 S CA 0.104 58.246 58.200 -0.096 0.000 0.824 17 S CB 0.774 63.909 63.200 -0.109 0.000 1.118 17 S HN 0.135 nan 8.310 nan 0.000 0.462 18 D N 1.660 121.971 120.400 -0.149 0.000 2.104 18 D HA -0.167 4.474 4.640 0.001 0.000 0.194 18 D C 2.127 178.215 176.300 -0.354 0.000 0.994 18 D CA 2.481 56.375 54.000 -0.176 0.000 0.830 18 D CB -0.137 40.595 40.800 -0.113 0.000 0.959 18 D HN 0.636 nan 8.370 nan 0.000 0.452 19 S N -0.519 114.802 115.700 -0.632 0.000 2.419 19 S HA -0.157 4.313 4.470 0.001 0.000 0.233 19 S C 1.856 176.160 174.600 -0.493 0.000 1.016 19 S CA 1.280 58.829 58.200 -1.084 0.000 0.974 19 S CB -0.524 61.997 63.200 -1.131 0.000 0.786 19 S HN 0.294 nan 8.310 nan 0.000 0.492 20 V N -1.772 117.972 119.914 -0.284 0.000 3.444 20 V HA 0.441 4.562 4.120 0.001 0.000 0.308 20 V C 0.455 176.488 176.094 -0.101 0.000 1.371 20 V CA -0.856 61.351 62.300 -0.154 0.000 1.141 20 V CB -1.086 30.667 31.823 -0.117 0.000 1.037 20 V HN 0.219 nan 8.190 nan 0.000 0.433 21 R N 3.124 123.562 120.500 -0.104 0.000 2.484 21 R HA 0.298 4.639 4.340 0.001 0.000 0.293 21 R C -2.170 174.104 176.300 -0.043 0.000 1.023 21 R CA -0.973 55.090 56.100 -0.061 0.000 1.037 21 R CB 0.402 30.673 30.300 -0.049 0.000 0.951 21 R HN 0.410 nan 8.270 nan 0.000 0.418 22 P HA 0.113 nan 4.420 nan 0.000 0.281 22 P C -0.743 176.555 177.300 -0.005 0.000 1.281 22 P CA -0.639 62.452 63.100 -0.016 0.000 0.811 22 P CB 0.767 32.461 31.700 -0.010 0.000 1.154 23 L N 0.868 122.094 121.223 0.005 0.000 2.418 23 L HA 0.298 4.638 4.340 0.001 0.000 0.265 23 L C 1.261 178.144 176.870 0.021 0.000 1.143 23 L CA 0.416 55.269 54.840 0.021 0.000 0.809 23 L CB 0.339 42.415 42.059 0.029 0.000 1.124 23 L HN 0.542 nan 8.230 nan 0.000 0.456 24 T N -1.340 113.231 114.554 0.029 0.000 2.824 24 T HA 0.191 4.542 4.350 0.001 0.000 0.277 24 T C 1.185 175.898 174.700 0.022 0.000 0.975 24 T CA -0.133 61.980 62.100 0.023 0.000 0.966 24 T CB 0.623 69.506 68.868 0.026 0.000 1.054 24 T HN 0.612 nan 8.240 nan 0.000 0.533 25 T N 1.024 115.588 114.554 0.017 0.000 2.746 25 T HA -0.131 4.220 4.350 0.001 0.000 0.267 25 T C 2.001 176.712 174.700 0.018 0.000 1.039 25 T CA 1.827 63.937 62.100 0.016 0.000 1.142 25 T CB -0.651 68.225 68.868 0.012 0.000 0.866 25 T HN 0.784 nan 8.240 nan 0.000 0.444 26 N N 0.893 119.604 118.700 0.019 0.000 2.120 26 N HA -0.049 4.692 4.740 0.001 0.000 0.188 26 N C 2.045 177.570 175.510 0.026 0.000 1.024 26 N CA 1.590 54.652 53.050 0.020 0.000 0.852 26 N CB -0.643 37.855 38.487 0.019 0.000 1.003 26 N HN 0.353 nan 8.380 nan 0.000 0.424 27 G N -0.533 108.287 108.800 0.034 0.000 2.432 27 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 27 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 27 G C 1.704 176.628 174.900 0.041 0.000 1.135 27 G CA 1.006 46.133 45.100 0.046 0.000 0.767 27 G HN 0.467 nan 8.290 nan 0.000 0.550 28 C N 0.493 119.812 119.300 0.032 0.000 2.466 28 C HA 0.032 4.493 4.460 0.001 0.000 0.278 28 C C 2.574 177.580 174.990 0.027 0.000 1.288 28 C CA 0.688 59.724 59.018 0.029 0.000 1.722 28 C CB -0.428 27.326 27.740 0.023 0.000 2.017 28 C HN 0.438 nan 8.230 nan 0.000 0.488 29 D N 0.831 121.244 120.400 0.023 0.000 2.117 29 D HA -0.117 4.524 4.640 0.001 0.000 0.197 29 D C 2.067 178.380 176.300 0.022 0.000 0.987 29 D CA 1.200 55.212 54.000 0.020 0.000 0.829 29 D CB -0.530 40.279 40.800 0.016 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.460 30 E N 0.487 120.700 120.200 0.021 0.000 2.150 30 E HA -0.072 4.279 4.350 0.001 0.000 0.193 30 E C 2.135 178.752 176.600 0.028 0.000 0.985 30 E CA 0.644 57.055 56.400 0.018 0.000 0.814 30 E CB 0.064 29.773 29.700 0.014 0.000 0.752 30 E HN 0.080 nan 8.360 nan 0.000 0.466 31 S N 0.698 116.420 115.700 0.036 0.000 2.371 31 S HA -0.069 4.402 4.470 0.001 0.000 0.224 31 S C 1.849 176.478 174.600 0.048 0.000 1.029 31 S CA 0.720 58.948 58.200 0.045 0.000 0.978 31 S CB -0.053 63.175 63.200 0.046 0.000 0.833 31 S HN 0.200 nan 8.310 nan 0.000 0.466 32 R N 0.414 120.939 120.500 0.041 0.000 2.115 32 R HA 0.035 4.376 4.340 0.001 0.000 0.230 32 R C 2.243 178.574 176.300 0.052 0.000 1.111 32 R CA 0.773 56.898 56.100 0.041 0.000 0.976 32 R CB -0.442 29.876 30.300 0.031 0.000 0.870 32 R HN 0.260 nan 8.270 nan 0.000 0.445 33 L N 0.491 121.743 121.223 0.048 0.000 2.046 33 L HA -0.151 4.190 4.340 0.001 0.000 0.208 33 L C 2.050 178.977 176.870 0.095 0.000 1.077 33 L CA 1.751 56.623 54.840 0.055 0.000 0.747 33 L CB -0.181 41.893 42.059 0.025 0.000 0.896 33 L HN 0.112 nan 8.230 nan 0.000 0.432 34 M N -0.865 118.788 119.600 0.088 0.000 2.156 34 M HA -0.044 4.437 4.480 0.001 0.000 0.264 34 M C 2.441 178.866 176.300 0.210 0.000 1.067 34 M CA 1.589 56.976 55.300 0.145 0.000 1.131 34 M CB -1.659 31.002 32.600 0.102 0.000 1.368 34 M HN 0.411 nan 8.290 nan 0.000 0.416 35 A N 0.876 123.770 122.820 0.124 0.000 1.902 35 A HA -0.183 4.137 4.320 0.001 0.000 0.217 35 A C 2.048 179.679 177.584 0.077 0.000 1.181 35 A CA 1.801 53.889 52.037 0.085 0.000 0.623 35 A CB -0.782 18.248 19.000 0.050 0.000 0.818 35 A HN 0.468 nan 8.150 nan 0.000 0.443 36 N N -1.585 117.170 118.700 0.091 0.000 2.223 36 N HA -0.172 4.569 4.740 0.001 0.000 0.185 36 N C 1.401 176.968 175.510 0.095 0.000 1.016 36 N CA 1.426 54.519 53.050 0.072 0.000 0.863 36 N CB -0.478 38.052 38.487 0.071 0.000 0.983 36 N HN 0.802 nan 8.380 nan 0.000 0.429 37 W N 1.577 122.861 121.300 -0.027 0.000 2.388 37 W HA 0.072 4.732 4.660 0.001 0.000 0.294 37 W C 1.831 178.324 176.519 -0.043 0.000 1.212 37 W CA 0.662 57.985 57.345 -0.037 0.000 1.271 37 W CB -0.375 29.063 29.460 -0.038 0.000 1.126 37 W HN -0.052 nan 8.180 nan 0.000 0.535 38 L N 0.921 122.138 121.223 -0.011 0.000 2.201 38 L HA -0.192 4.148 4.340 0.001 0.000 0.212 38 L C 2.591 179.303 176.870 -0.262 0.000 1.105 38 L CA 1.573 56.275 54.840 -0.231 0.000 0.775 38 L CB -0.749 41.259 42.059 -0.086 0.000 0.913 38 L HN -0.005 nan 8.230 nan 0.000 0.440 39 K N 0.180 120.484 120.400 -0.159 0.000 2.097 39 K HA -0.121 4.200 4.320 0.001 0.000 0.205 39 K C 1.966 178.467 176.600 -0.166 0.000 1.050 39 K CA 1.291 57.501 56.287 -0.128 0.000 0.938 39 K CB -0.173 32.286 32.500 -0.067 0.000 0.718 39 K HN 0.309 nan 8.250 nan 0.000 0.442 40 G N 0.225 108.893 108.800 -0.221 0.000 2.484 40 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 40 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 40 G C 1.198 175.915 174.900 -0.306 0.000 1.130 40 G CA 0.081 45.042 45.100 -0.232 0.000 0.784 40 G HN 0.268 nan 8.290 nan 0.000 0.543 41 Q N -0.243 119.286 119.800 -0.451 0.000 2.482 41 Q HA 0.075 4.416 4.340 0.001 0.000 0.209 41 Q C 0.477 176.350 176.000 -0.213 0.000 0.961 41 Q CA 0.266 55.818 55.803 -0.419 0.000 0.945 41 Q CB 0.247 28.606 28.738 -0.632 0.000 1.012 41 Q HN 0.286 nan 8.270 nan 0.000 0.515 42 K N -0.770 119.528 120.400 -0.171 0.000 3.125 42 K HA -0.116 4.205 4.320 0.001 0.000 0.268 42 K C -0.939 175.620 176.600 -0.069 0.000 1.078 42 K CA 0.190 56.419 56.287 -0.097 0.000 0.775 42 K CB -2.080 30.381 32.500 -0.065 0.000 1.253 42 K HN -0.002 nan 8.250 nan 0.000 0.486 43 V N 0.967 120.817 119.914 -0.107 0.000 2.498 43 V HA 0.207 4.328 4.120 0.001 0.000 0.279 43 V C 0.606 176.655 176.094 -0.074 0.000 1.048 43 V CA -0.222 62.024 62.300 -0.091 0.000 0.967 43 V CB 1.478 33.154 31.823 -0.244 0.000 0.988 43 V HN 0.200 nan 8.190 nan 0.000 0.473 44 E N 4.861 125.052 120.200 -0.015 0.000 2.182 44 E HA 0.422 4.773 4.350 0.001 0.000 0.258 44 E C -1.146 175.471 176.600 0.028 0.000 0.879 44 E CA -0.697 55.702 56.400 -0.001 0.000 0.754 44 E CB 1.866 31.576 29.700 0.016 0.000 1.162 44 E HN 0.400 nan 8.360 nan 0.000 0.419 45 I N 2.970 123.545 120.570 0.008 0.000 2.325 45 I HA 0.057 4.228 4.170 0.001 0.000 0.291 45 I C 1.333 177.480 176.117 0.050 0.000 1.019 45 I CA 0.392 61.718 61.300 0.042 0.000 1.302 45 I CB 1.150 39.158 38.000 0.013 0.000 1.401 45 I HN 0.751 nan 8.210 nan 0.000 0.485 46 E N 5.731 125.973 120.200 0.070 0.000 2.166 46 E HA 0.076 4.427 4.350 0.001 0.000 0.192 46 E C 0.091 176.726 176.600 0.058 0.000 0.967 46 E CA 0.458 56.893 56.400 0.057 0.000 0.840 46 E CB 0.671 30.406 29.700 0.058 0.000 0.795 46 E HN 0.425 nan 8.360 nan 0.000 0.470 47 R N 0.146 120.690 120.500 0.073 0.000 2.725 47 R HA 0.473 4.813 4.340 0.001 0.000 0.277 47 R C -1.300 175.046 176.300 0.076 0.000 0.987 47 R CA -0.841 55.303 56.100 0.075 0.000 0.901 47 R CB 2.235 32.589 30.300 0.090 0.000 1.207 47 R HN -0.112 nan 8.270 nan 0.000 0.463 48 V N 3.589 123.541 119.914 0.063 0.000 2.577 48 V HA 0.493 4.613 4.120 0.001 0.000 0.303 48 V C -0.306 175.806 176.094 0.029 0.000 1.042 48 V CA -0.800 61.530 62.300 0.049 0.000 0.872 48 V CB 2.131 33.977 31.823 0.037 0.000 0.998 48 V HN 0.463 nan 8.190 nan 0.000 0.423 49 L N 5.184 126.412 121.223 0.008 0.000 2.322 49 L HA 0.836 5.177 4.340 0.001 0.000 0.281 49 L C -0.596 176.247 176.870 -0.045 0.000 1.014 49 L CA -0.806 54.004 54.840 -0.050 0.000 0.815 49 L CB 1.916 43.910 42.059 -0.108 0.000 1.247 49 L HN 0.469 nan 8.230 nan 0.000 0.421 50 V N 1.811 121.694 119.914 -0.051 0.000 2.971 50 V HA 0.444 4.565 4.120 0.001 0.000 0.309 50 V C -0.149 175.924 176.094 -0.035 0.000 1.130 50 V CA -0.353 61.927 62.300 -0.035 0.000 0.964 50 V CB 2.645 34.463 31.823 -0.008 0.000 1.029 50 V HN 0.863 nan 8.190 nan 0.000 0.427 51 S N 5.888 121.574 115.700 -0.024 0.000 2.579 51 S HA 0.384 4.855 4.470 0.001 0.000 0.275 51 S C -1.449 173.185 174.600 0.058 0.000 1.345 51 S CA -0.310 57.890 58.200 -0.001 0.000 1.031 51 S CB 1.287 64.531 63.200 0.072 0.000 0.892 51 S HN 0.777 nan 8.310 nan 0.000 0.529 52 P HA 0.085 nan 4.420 nan 0.000 0.236 52 P C -0.055 177.440 177.300 0.325 0.000 1.177 52 P CA 0.180 63.378 63.100 0.163 0.000 0.773 52 P CB -0.048 31.742 31.700 0.150 0.000 0.878 53 F N 0.770 120.759 119.950 0.065 0.000 2.529 53 F HA 0.078 4.606 4.527 0.001 0.000 0.365 53 F C 2.241 178.052 175.800 0.019 0.000 1.102 53 F CA -0.911 57.119 58.000 0.050 0.000 1.271 53 F CB -0.155 38.912 39.000 0.110 0.000 1.120 53 F HN -0.230 nan 8.300 nan 0.000 0.579 54 L N 3.118 124.415 121.223 0.123 0.000 2.129 54 L HA -0.263 4.077 4.340 0.001 0.000 0.212 54 L C 2.447 179.334 176.870 0.029 0.000 1.087 54 L CA 1.643 56.511 54.840 0.047 0.000 0.757 54 L CB -0.618 41.438 42.059 -0.005 0.000 0.896 54 L HN 0.630 nan 8.230 nan 0.000 0.434 55 R N 0.633 121.139 120.500 0.010 0.000 2.115 55 R HA -0.076 4.264 4.340 0.001 0.000 0.230 55 R C 2.218 178.476 176.300 -0.069 0.000 1.111 55 R CA 1.213 57.268 56.100 -0.076 0.000 0.976 55 R CB -0.545 29.614 30.300 -0.235 0.000 0.870 55 R HN 0.247 nan 8.270 nan 0.000 0.445 56 A N 1.871 124.661 122.820 -0.050 0.000 1.898 56 A HA -0.081 4.239 4.320 0.001 0.000 0.214 56 A C 1.917 179.507 177.584 0.011 0.000 1.183 56 A CA 1.050 53.066 52.037 -0.036 0.000 0.622 56 A CB -0.209 18.745 19.000 -0.077 0.000 0.824 56 A HN 0.445 nan 8.150 nan 0.000 0.444 57 E N -0.124 120.094 120.200 0.030 0.000 2.150 57 E HA -0.209 4.142 4.350 0.001 0.000 0.193 57 E C 2.153 178.768 176.600 0.024 0.000 0.985 57 E CA 1.242 57.659 56.400 0.029 0.000 0.814 57 E CB -0.180 29.543 29.700 0.038 0.000 0.752 57 E HN 0.710 nan 8.360 nan 0.000 0.466 58 Q N -0.080 119.733 119.800 0.021 0.000 2.230 58 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 58 Q C 2.020 178.035 176.000 0.026 0.000 0.963 58 Q CA 1.228 57.043 55.803 0.020 0.000 0.866 58 Q CB 0.120 28.867 28.738 0.016 0.000 0.931 58 Q HN 0.188 nan 8.270 nan 0.000 0.452 59 T N 1.519 116.093 114.554 0.033 0.000 2.821 59 T HA -0.075 4.276 4.350 0.001 0.000 0.267 59 T C 1.714 176.435 174.700 0.034 0.000 1.046 59 T CA 0.550 62.675 62.100 0.042 0.000 1.139 59 T CB -0.085 68.819 68.868 0.059 0.000 0.871 59 T HN 0.231 nan 8.240 nan 0.000 0.454 60 L N 0.818 122.058 121.223 0.028 0.000 2.046 60 L HA -0.096 4.245 4.340 0.001 0.000 0.208 60 L C 2.696 179.579 176.870 0.022 0.000 1.077 60 L CA 1.712 56.567 54.840 0.024 0.000 0.747 60 L CB -0.355 41.716 42.059 0.021 0.000 0.896 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 E N -0.325 119.888 120.200 0.022 0.000 2.051 61 E HA -0.258 4.093 4.350 0.001 0.000 0.192 61 E C 1.898 178.510 176.600 0.019 0.000 0.991 61 E CA 1.387 57.798 56.400 0.019 0.000 0.799 61 E CB 0.122 29.832 29.700 0.018 0.000 0.748 61 E HN 0.455 nan 8.360 nan 0.000 0.449 62 E N 0.186 120.399 120.200 0.023 0.000 2.106 62 E HA -0.129 4.222 4.350 0.001 0.000 0.192 62 E C 2.289 178.904 176.600 0.025 0.000 0.984 62 E CA 0.740 57.154 56.400 0.024 0.000 0.806 62 E CB -0.171 29.545 29.700 0.028 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 V N 0.941 120.871 119.914 0.027 0.000 2.358 63 V HA -0.140 3.981 4.120 0.001 0.000 0.246 63 V C 2.365 178.469 176.094 0.017 0.000 1.047 63 V CA 1.900 64.216 62.300 0.026 0.000 1.035 63 V CB -0.943 30.898 31.823 0.029 0.000 0.658 63 V HN 0.328 nan 8.190 nan 0.000 0.452 64 G N -0.784 108.025 108.800 0.016 0.000 2.498 64 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 64 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 64 G C 1.145 176.051 174.900 0.010 0.000 1.119 64 G CA 0.749 45.855 45.100 0.011 0.000 0.766 64 G HN 0.479 nan 8.290 nan 0.000 0.552 65 D N -0.707 119.700 120.400 0.012 0.000 2.289 65 D HA 0.021 4.661 4.640 0.001 0.000 0.207 65 D C 1.997 178.302 176.300 0.009 0.000 0.966 65 D CA 0.475 54.482 54.000 0.011 0.000 0.868 65 D CB 0.203 41.010 40.800 0.013 0.000 0.943 65 D HN 0.363 nan 8.370 nan 0.000 0.514 66 C N -0.479 118.827 119.300 0.010 0.000 3.364 66 C HA 0.380 4.841 4.460 0.001 0.000 0.340 66 C C 0.431 175.421 174.990 -0.000 0.000 1.336 66 C CA -0.607 58.416 59.018 0.008 0.000 1.778 66 C CB 0.340 28.090 27.740 0.017 0.000 2.398 66 C HN 0.087 nan 8.230 nan 0.000 0.667 67 L N 1.606 122.827 121.223 -0.003 0.000 2.362 67 L HA 0.488 4.828 4.340 0.001 0.000 0.271 67 L C -0.990 175.873 176.870 -0.012 0.000 1.002 67 L CA -0.274 54.557 54.840 -0.015 0.000 0.818 67 L CB 1.007 43.052 42.059 -0.023 0.000 1.298 67 L HN 0.079 nan 8.230 nan 0.000 0.420 68 N N 4.159 122.849 118.700 -0.016 0.000 2.420 68 N HA 0.509 5.250 4.740 0.001 0.000 0.262 68 N C -1.204 174.303 175.510 -0.006 0.000 1.144 68 N CA 0.151 53.196 53.050 -0.009 0.000 0.952 68 N CB 0.374 38.856 38.487 -0.009 0.000 1.081 68 N HN 0.413 nan 8.380 nan 0.000 0.480 69 L N 2.964 124.188 121.223 0.002 0.000 2.341 69 L HA 0.643 4.984 4.340 0.001 0.000 0.267 69 L C -1.773 175.105 176.870 0.013 0.000 1.009 69 L CA -2.065 52.780 54.840 0.008 0.000 0.819 69 L CB 1.513 43.578 42.059 0.010 0.000 1.323 69 L HN 0.384 nan 8.230 nan 0.000 0.425 70 P HA 0.101 nan 4.420 nan 0.000 0.270 70 P C 0.359 177.671 177.300 0.019 0.000 1.227 70 P CA -0.246 62.867 63.100 0.021 0.000 0.788 70 P CB 0.766 32.483 31.700 0.028 0.000 0.926 71 S N 0.022 115.733 115.700 0.018 0.000 2.359 71 S HA -0.100 4.371 4.470 0.001 0.000 0.223 71 S C 1.187 175.798 174.600 0.019 0.000 1.039 71 S CA 1.668 59.878 58.200 0.017 0.000 1.042 71 S CB -0.525 62.684 63.200 0.016 0.000 0.915 71 S HN 0.840 nan 8.310 nan 0.000 0.439 72 S N 0.002 115.716 115.700 0.023 0.000 2.568 72 S HA 0.849 5.320 4.470 0.001 0.000 0.302 72 S C -0.634 173.984 174.600 0.029 0.000 1.082 72 S CA -0.779 57.436 58.200 0.025 0.000 1.009 72 S CB 2.116 65.332 63.200 0.026 0.000 1.069 72 S HN 0.414 nan 8.310 nan 0.000 0.500 73 A N 1.189 124.026 122.820 0.028 0.000 2.330 73 A HA 0.740 5.061 4.320 0.001 0.000 0.329 73 A C -0.565 177.036 177.584 0.028 0.000 1.135 73 A CA -0.884 51.170 52.037 0.028 0.000 0.817 73 A CB 0.694 19.707 19.000 0.021 0.000 1.269 73 A HN 0.870 nan 8.150 nan 0.000 0.469 74 E N 0.522 120.737 120.200 0.025 0.000 2.115 74 E HA 0.425 4.776 4.350 0.001 0.000 0.282 74 E C -1.142 175.445 176.600 -0.021 0.000 0.987 74 E CA -0.341 56.070 56.400 0.019 0.000 0.797 74 E CB 1.591 31.317 29.700 0.044 0.000 1.086 74 E HN 0.327 nan 8.360 nan 0.000 0.397 75 V N 5.336 125.245 119.914 -0.009 0.000 2.353 75 V HA 0.123 4.244 4.120 0.001 0.000 0.264 75 V C -0.455 175.614 176.094 -0.042 0.000 1.049 75 V CA -0.492 61.797 62.300 -0.017 0.000 0.896 75 V CB 0.141 31.970 31.823 0.010 0.000 1.025 75 V HN 0.505 nan 8.190 nan 0.000 0.475 76 L N 8.897 130.067 121.223 -0.088 0.000 2.272 76 L HA 0.451 4.792 4.340 0.001 0.000 0.289 76 L C -1.499 175.319 176.870 -0.086 0.000 1.032 76 L CA -1.708 53.059 54.840 -0.122 0.000 0.810 76 L CB 1.534 43.446 42.059 -0.244 0.000 1.205 76 L HN 0.319 nan 8.230 nan 0.000 0.422 77 P HA -0.109 nan 4.420 nan 0.000 0.222 77 P C 0.464 177.719 177.300 -0.075 0.000 1.147 77 P CA 0.842 63.915 63.100 -0.045 0.000 0.790 77 P CB 0.406 32.097 31.700 -0.014 0.000 0.780 78 E N -1.129 119.023 120.200 -0.081 0.000 2.511 78 E HA 0.035 4.386 4.350 0.001 0.000 0.196 78 E C 1.238 177.777 176.600 -0.102 0.000 1.066 78 E CA 0.388 56.740 56.400 -0.080 0.000 0.871 78 E CB -0.660 29.002 29.700 -0.062 0.000 0.863 78 E HN 0.288 nan 8.360 nan 0.000 0.520 79 L N 0.910 122.060 121.223 -0.121 0.000 2.628 79 L HA 0.143 4.484 4.340 0.001 0.000 0.229 79 L C 0.762 177.555 176.870 -0.128 0.000 1.137 79 L CA -0.138 54.637 54.840 -0.109 0.000 0.909 79 L CB -0.285 41.715 42.059 -0.099 0.000 1.137 79 L HN 0.149 nan 8.230 nan 0.000 0.470 80 T N -3.731 110.664 114.554 -0.266 0.000 2.748 80 T HA 0.103 4.454 4.350 0.001 0.000 0.304 80 T C -1.584 172.855 174.700 -0.434 0.000 1.041 80 T CA -1.298 60.445 62.100 -0.596 0.000 1.033 80 T CB 0.584 69.066 68.868 -0.644 0.000 0.995 80 T HN -0.168 nan 8.240 nan 0.000 0.536 81 P HA -0.038 nan 4.420 nan 0.000 0.216 81 P C 0.741 177.956 177.300 -0.141 0.000 1.154 81 P CA 0.980 63.899 63.100 -0.303 0.000 0.865 81 P CB -0.110 31.420 31.700 -0.284 0.000 0.789 82 C N -1.183 118.037 119.300 -0.133 0.000 2.492 82 C HA 0.460 4.921 4.460 0.001 0.000 0.317 82 C C 1.431 176.393 174.990 -0.046 0.000 1.347 82 C CA -0.793 58.195 59.018 -0.050 0.000 1.759 82 C CB -1.313 26.410 27.740 -0.028 0.000 2.127 82 C HN 0.181 nan 8.230 nan 0.000 0.579 83 G N 0.291 109.048 108.800 -0.071 0.000 2.606 83 G HA2 0.279 4.240 3.960 0.001 0.000 0.252 83 G HA3 0.279 4.240 3.960 0.001 0.000 0.252 83 G C -0.626 174.261 174.900 -0.022 0.000 1.206 83 G CA 0.077 45.142 45.100 -0.057 0.000 0.861 83 G HN 0.379 nan 8.290 nan 0.000 0.561 84 D N 0.252 120.639 120.400 -0.022 0.000 2.336 84 D HA 0.059 4.699 4.640 0.001 0.000 0.249 84 D C 1.292 177.587 176.300 -0.009 0.000 1.213 84 D CA -0.412 53.581 54.000 -0.013 0.000 0.870 84 D CB 1.464 42.257 40.800 -0.012 0.000 1.076 84 D HN 0.006 nan 8.370 nan 0.000 0.483 85 V N 4.461 124.375 119.914 0.000 0.000 2.594 85 V HA -0.069 4.052 4.120 0.001 0.000 0.253 85 V C 1.891 177.984 176.094 -0.002 0.000 1.069 85 V CA 2.372 64.676 62.300 0.007 0.000 1.082 85 V CB -0.327 31.514 31.823 0.029 0.000 0.680 85 V HN 0.709 nan 8.190 nan 0.000 0.469 86 G N -0.571 108.225 108.800 -0.008 0.000 2.403 86 G HA2 -0.160 3.801 3.960 0.001 0.000 0.216 86 G HA3 -0.160 3.801 3.960 0.001 0.000 0.216 86 G C 1.497 176.406 174.900 0.013 0.000 1.154 86 G CA 0.930 46.028 45.100 -0.003 0.000 0.784 86 G HN 0.518 nan 8.290 nan 0.000 0.538 87 L N 0.279 121.512 121.223 0.017 0.000 2.156 87 L HA -0.007 4.333 4.340 0.001 0.000 0.208 87 L C 2.907 179.818 176.870 0.069 0.000 1.095 87 L CA 0.173 55.038 54.840 0.042 0.000 0.770 87 L CB -0.187 41.892 42.059 0.033 0.000 0.914 87 L HN 0.077 nan 8.230 nan 0.000 0.439 88 V N -1.368 118.563 119.914 0.028 0.000 2.358 88 V HA -0.260 3.861 4.120 0.001 0.000 0.246 88 V C 2.630 178.763 176.094 0.064 0.000 1.047 88 V CA 1.903 64.212 62.300 0.016 0.000 1.035 88 V CB -0.251 31.552 31.823 -0.034 0.000 0.658 88 V HN 0.408 nan 8.190 nan 0.000 0.452 89 S N -0.070 115.654 115.700 0.040 0.000 2.368 89 S HA -0.192 4.278 4.470 0.001 0.000 0.225 89 S C 2.155 176.787 174.600 0.055 0.000 1.030 89 S CA 1.655 59.877 58.200 0.036 0.000 0.999 89 S CB -0.342 62.866 63.200 0.013 0.000 0.844 89 S HN 0.614 nan 8.310 nan 0.000 0.459 90 A N -0.308 122.549 122.820 0.061 0.000 1.933 90 A HA -0.062 4.258 4.320 0.001 0.000 0.218 90 A C 1.994 179.623 177.584 0.075 0.000 1.175 90 A CA 1.583 53.651 52.037 0.051 0.000 0.628 90 A CB -1.096 17.930 19.000 0.042 0.000 0.814 90 A HN 0.739 nan 8.150 nan 0.000 0.444 91 Y N 0.282 120.576 120.300 -0.009 0.000 2.145 91 Y HA -0.159 4.392 4.550 0.001 0.000 0.286 91 Y C 2.056 177.952 175.900 -0.005 0.000 1.145 91 Y CA 1.883 59.979 58.100 -0.006 0.000 1.148 91 Y CB -0.135 38.321 38.460 -0.005 0.000 0.981 91 Y HN 0.228 nan 8.280 nan 0.000 0.507 92 L N -0.098 121.260 121.223 0.226 0.000 2.093 92 L HA -0.238 4.103 4.340 0.001 0.000 0.208 92 L C 2.548 179.449 176.870 0.051 0.000 1.085 92 L CA 1.663 56.583 54.840 0.133 0.000 0.755 92 L CB -0.553 41.556 42.059 0.083 0.000 0.904 92 L HN 0.313 nan 8.230 nan 0.000 0.435 93 Q N 0.078 119.897 119.800 0.030 0.000 2.167 93 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 93 Q C 2.261 178.250 176.000 -0.019 0.000 0.970 93 Q CA 1.383 57.188 55.803 0.003 0.000 0.855 93 Q CB 0.033 28.772 28.738 0.001 0.000 0.911 93 Q HN 0.502 nan 8.270 nan 0.000 0.438 94 A N 0.804 123.597 122.820 -0.045 0.000 1.873 94 A HA -0.136 4.184 4.320 0.001 0.000 0.215 94 A C 2.010 179.546 177.584 -0.080 0.000 1.186 94 A CA 1.122 53.105 52.037 -0.089 0.000 0.616 94 A CB -0.682 18.211 19.000 -0.177 0.000 0.823 94 A HN 0.443 nan 8.150 nan 0.000 0.442 95 L N -0.596 120.586 121.223 -0.069 0.000 2.083 95 L HA -0.154 4.187 4.340 0.001 0.000 0.209 95 L C 2.745 179.610 176.870 -0.009 0.000 1.083 95 L CA 1.661 56.482 54.840 -0.032 0.000 0.752 95 L CB -1.028 41.044 42.059 0.022 0.000 0.899 95 L HN 0.351 nan 8.230 nan 0.000 0.433 96 T N -0.551 114.000 114.554 -0.004 0.000 2.684 96 T HA -0.158 4.193 4.350 0.001 0.000 0.267 96 T C 1.690 176.385 174.700 -0.008 0.000 1.036 96 T CA 1.391 63.489 62.100 -0.002 0.000 1.148 96 T CB -0.266 68.600 68.868 -0.003 0.000 0.863 96 T HN 0.351 nan 8.240 nan 0.000 0.436 97 N N 0.753 119.444 118.700 -0.016 0.000 2.459 97 N HA -0.066 4.675 4.740 0.001 0.000 0.181 97 N C 1.871 177.370 175.510 -0.018 0.000 1.046 97 N CA 0.563 53.603 53.050 -0.017 0.000 0.904 97 N CB -0.051 38.423 38.487 -0.022 0.000 0.964 97 N HN 0.587 nan 8.380 nan 0.000 0.444 98 E N 0.192 120.378 120.200 -0.022 0.000 2.285 98 E HA -0.057 4.294 4.350 0.001 0.000 0.194 98 E C 0.799 177.394 176.600 -0.009 0.000 0.997 98 E CA 0.746 57.133 56.400 -0.021 0.000 0.845 98 E CB 0.147 29.829 29.700 -0.030 0.000 0.782 98 E HN 0.357 nan 8.360 nan 0.000 0.491 99 G N 0.228 109.026 108.800 -0.004 0.000 2.184 99 G HA2 -0.211 3.749 3.960 0.001 0.000 0.206 99 G HA3 -0.211 3.749 3.960 0.001 0.000 0.206 99 G C 0.135 175.041 174.900 0.011 0.000 0.995 99 G CA 0.104 45.205 45.100 0.003 0.000 0.651 99 G HN 0.171 nan 8.290 nan 0.000 0.511 100 V N 1.296 121.218 119.914 0.014 0.000 2.599 100 V HA 0.378 4.499 4.120 0.001 0.000 0.300 100 V C 1.841 177.953 176.094 0.031 0.000 1.034 100 V CA 1.198 63.514 62.300 0.027 0.000 1.115 100 V CB 1.056 32.900 31.823 0.035 0.000 0.934 100 V HN 0.845 nan 8.190 nan 0.000 0.485 101 A N 4.414 127.258 122.820 0.040 0.000 1.898 101 A HA 0.189 4.510 4.320 0.001 0.000 0.214 101 A C 1.042 178.664 177.584 0.064 0.000 1.183 101 A CA 1.135 53.199 52.037 0.046 0.000 0.622 101 A CB -0.011 19.018 19.000 0.049 0.000 0.824 101 A HN 1.052 nan 8.150 nan 0.000 0.444 102 S N -2.468 113.285 115.700 0.090 0.000 2.550 102 S HA 0.681 5.152 4.470 0.001 0.000 0.270 102 S C -1.147 173.541 174.600 0.146 0.000 1.145 102 S CA -0.600 57.684 58.200 0.140 0.000 0.852 102 S CB 1.761 65.105 63.200 0.240 0.000 1.119 102 S HN 0.511 nan 8.310 nan 0.000 0.465 103 V N 1.508 121.530 119.914 0.180 0.000 2.971 103 V HA 0.688 4.809 4.120 0.001 0.000 0.309 103 V C -1.465 174.770 176.094 0.234 0.000 1.130 103 V CA -0.724 61.672 62.300 0.160 0.000 0.964 103 V CB 1.860 33.748 31.823 0.109 0.000 1.029 103 V HN 0.955 nan 8.190 nan 0.000 0.427 104 L N 4.502 125.831 121.223 0.176 0.000 2.325 104 L HA 0.790 5.131 4.340 0.001 0.000 0.281 104 L C -0.842 176.089 176.870 0.102 0.000 1.004 104 L CA -0.120 54.828 54.840 0.179 0.000 0.823 104 L CB 1.773 43.901 42.059 0.114 0.000 1.236 104 L HN 0.450 nan 8.230 nan 0.000 0.415 105 V N 6.843 126.812 119.914 0.092 0.000 2.384 105 V HA 0.483 4.604 4.120 0.001 0.000 0.287 105 V C 0.003 176.101 176.094 0.007 0.000 1.020 105 V CA -0.392 61.923 62.300 0.024 0.000 0.850 105 V CB 1.467 33.287 31.823 -0.004 0.000 0.987 105 V HN 0.596 nan 8.190 nan 0.000 0.436 106 I N 4.159 124.718 120.570 -0.019 0.000 2.354 106 I HA 0.564 4.734 4.170 0.001 0.000 0.286 106 I C 0.279 176.339 176.117 -0.095 0.000 1.007 106 I CA 0.390 61.667 61.300 -0.040 0.000 1.167 106 I CB 1.592 39.584 38.000 -0.013 0.000 1.320 106 I HN 0.699 nan 8.210 nan 0.000 0.458 107 S N 4.904 120.512 115.700 -0.153 0.000 3.144 107 S HA 0.601 5.072 4.470 0.001 0.000 0.325 107 S C -0.869 173.555 174.600 -0.293 0.000 1.161 107 S CA -0.469 57.622 58.200 -0.181 0.000 0.920 107 S CB 1.355 64.486 63.200 -0.115 0.000 1.340 107 S HN 0.609 nan 8.310 nan 0.000 0.681 108 H N -0.191 118.817 119.070 -0.103 0.000 2.864 108 H HA 0.528 5.084 4.556 0.001 0.000 0.354 108 H C -0.899 174.300 175.328 -0.215 0.000 1.208 108 H CA -0.714 55.287 56.048 -0.078 0.000 1.191 108 H CB 0.831 30.605 29.762 0.020 0.000 1.889 108 H HN 0.353 nan 8.280 nan 0.000 0.574 109 L N 2.155 123.357 121.223 -0.036 0.000 2.399 109 L HA 0.164 4.505 4.340 0.001 0.000 0.266 109 L C -1.152 175.657 176.870 -0.102 0.000 1.114 109 L CA -1.606 53.144 54.840 -0.149 0.000 0.804 109 L CB 1.291 43.285 42.059 -0.108 0.000 1.146 109 L HN 0.487 nan 8.230 nan 0.000 0.451 110 P HA -0.053 nan 4.420 nan 0.000 0.245 110 P C 1.438 178.373 177.300 -0.609 0.000 1.203 110 P CA 0.117 62.951 63.100 -0.443 0.000 0.792 110 P CB 0.459 31.837 31.700 -0.536 0.000 0.997 111 L N 0.863 121.896 121.223 -0.317 0.000 2.051 111 L HA -0.162 4.179 4.340 0.001 0.000 0.214 111 L C 2.432 179.154 176.870 -0.247 0.000 1.076 111 L CA 1.637 56.372 54.840 -0.176 0.000 0.758 111 L CB -1.420 40.588 42.059 -0.085 0.000 0.890 111 L HN -0.174 nan 8.230 nan 0.000 0.433 112 V N -0.338 119.347 119.914 -0.382 0.000 2.469 112 V HA -0.210 3.911 4.120 0.001 0.000 0.251 112 V C 2.333 178.087 176.094 -0.567 0.000 1.064 112 V CA 1.974 63.914 62.300 -0.600 0.000 1.066 112 V CB -0.712 30.515 31.823 -0.994 0.000 0.667 112 V HN 0.667 nan 8.190 nan 0.000 0.461 113 G N -2.009 106.533 108.800 -0.430 0.000 2.395 113 G HA2 -0.203 3.757 3.960 0.001 0.000 0.214 113 G HA3 -0.203 3.757 3.960 0.001 0.000 0.214 113 G C 1.359 176.219 174.900 -0.067 0.000 1.177 113 G CA 0.805 45.809 45.100 -0.159 0.000 0.794 113 G HN 0.528 nan 8.290 nan 0.000 0.532 114 Y N 0.212 120.464 120.300 -0.079 0.000 2.274 114 Y HA -0.004 4.546 4.550 0.001 0.000 0.290 114 Y C 2.572 178.425 175.900 -0.079 0.000 1.145 114 Y CA 0.123 58.183 58.100 -0.067 0.000 1.203 114 Y CB -0.947 37.476 38.460 -0.061 0.000 0.984 114 Y HN 0.158 nan 8.280 nan 0.000 0.533 115 L N -0.710 120.539 121.223 0.043 0.000 2.083 115 L HA -0.141 4.200 4.340 0.001 0.000 0.209 115 L C 2.202 179.044 176.870 -0.046 0.000 1.083 115 L CA 1.323 56.153 54.840 -0.017 0.000 0.752 115 L CB -0.804 41.214 42.059 -0.068 0.000 0.899 115 L HN 0.017 nan 8.230 nan 0.000 0.433 116 V N -0.312 119.555 119.914 -0.079 0.000 2.358 116 V HA -0.236 3.885 4.120 0.001 0.000 0.246 116 V C 2.736 178.755 176.094 -0.125 0.000 1.047 116 V CA 1.500 63.700 62.300 -0.167 0.000 1.035 116 V CB -1.224 30.402 31.823 -0.329 0.000 0.658 116 V HN 0.574 nan 8.190 nan 0.000 0.452 117 A N -0.026 122.762 122.820 -0.053 0.000 1.930 117 A HA -0.232 4.089 4.320 0.001 0.000 0.217 117 A C 2.187 179.763 177.584 -0.013 0.000 1.175 117 A CA 1.963 53.990 52.037 -0.016 0.000 0.627 117 A CB -0.454 18.569 19.000 0.038 0.000 0.815 117 A HN 0.544 nan 8.150 nan 0.000 0.443 118 E N 0.224 120.419 120.200 -0.007 0.000 2.072 118 E HA -0.092 4.258 4.350 0.001 0.000 0.191 118 E C 1.760 178.349 176.600 -0.018 0.000 0.985 118 E CA 1.279 57.671 56.400 -0.013 0.000 0.801 118 E CB -0.330 29.366 29.700 -0.006 0.000 0.750 118 E HN 0.600 nan 8.360 nan 0.000 0.452 119 L N -0.716 120.490 121.223 -0.027 0.000 2.209 119 L HA 0.095 4.436 4.340 0.001 0.000 0.207 119 L C 0.402 177.258 176.870 -0.023 0.000 1.094 119 L CA 0.123 54.947 54.840 -0.028 0.000 0.790 119 L CB 0.228 42.263 42.059 -0.040 0.000 0.932 119 L HN 0.102 nan 8.230 nan 0.000 0.447 120 C N 0.839 120.123 119.300 -0.027 0.000 2.294 120 C HA 0.410 4.870 4.460 0.001 0.000 0.319 120 C C -2.206 172.788 174.990 0.007 0.000 1.164 120 C CA -1.853 57.163 59.018 -0.003 0.000 1.497 120 C CB 0.122 27.868 27.740 0.010 0.000 2.061 120 C HN 0.025 nan 8.230 nan 0.000 0.438 121 P HA 0.248 nan 4.420 nan 0.000 0.264 121 P C 1.048 178.362 177.300 0.023 0.000 1.193 121 P CA 1.763 64.870 63.100 0.012 0.000 0.763 121 P CB 0.384 32.090 31.700 0.009 0.000 0.810 122 G N 1.291 110.105 108.800 0.023 0.000 2.175 122 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 122 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 122 G C -0.017 174.911 174.900 0.045 0.000 0.982 122 G CA -0.340 44.779 45.100 0.032 0.000 0.641 122 G HN 0.519 nan 8.290 nan 0.000 0.527 123 E N 1.708 121.935 120.200 0.045 0.000 2.175 123 E HA 0.494 4.845 4.350 0.001 0.000 0.278 123 E C 0.669 177.290 176.600 0.035 0.000 0.969 123 E CA 0.287 56.721 56.400 0.057 0.000 0.796 123 E CB 1.489 31.219 29.700 0.050 0.000 1.104 123 E HN 0.498 nan 8.360 nan 0.000 0.395 124 T N -0.248 114.336 114.554 0.049 0.000 2.913 124 T HA 0.382 4.733 4.350 0.001 0.000 0.287 124 T C -2.246 172.480 174.700 0.044 0.000 1.008 124 T CA -1.927 60.203 62.100 0.049 0.000 1.067 124 T CB 0.950 69.850 68.868 0.055 0.000 0.996 124 T HN 0.130 nan 8.240 nan 0.000 0.513 125 P HA 0.185 nan 4.420 nan 0.000 0.261 125 P C -2.279 175.054 177.300 0.055 0.000 1.203 125 P CA -0.819 62.319 63.100 0.064 0.000 0.767 125 P CB -0.422 31.354 31.700 0.127 0.000 0.785 126 P HA 0.258 nan 4.420 nan 0.000 0.276 126 P C -0.314 177.059 177.300 0.121 0.000 1.244 126 P CA -0.589 62.544 63.100 0.056 0.000 0.801 126 P CB 0.639 32.331 31.700 -0.013 0.000 1.006 127 M N 1.967 121.605 119.600 0.064 0.000 2.235 127 M HA 0.393 4.874 4.480 0.001 0.000 0.351 127 M C -1.486 174.863 176.300 0.082 0.000 1.178 127 M CA -0.250 55.108 55.300 0.096 0.000 1.143 127 M CB -0.469 32.156 32.600 0.040 0.000 1.530 127 M HN 0.196 nan 8.290 nan 0.000 0.461 128 F N 2.836 122.757 119.950 -0.048 0.000 2.477 128 F HA 0.456 4.984 4.527 0.001 0.000 0.335 128 F C 0.350 176.114 175.800 -0.059 0.000 1.130 128 F CA -0.635 57.336 58.000 -0.049 0.000 0.948 128 F CB 1.768 40.720 39.000 -0.080 0.000 1.154 128 F HN 0.727 nan 8.300 nan 0.000 0.439 129 T N -1.224 113.380 114.554 0.084 0.000 2.849 129 T HA 0.331 4.682 4.350 0.001 0.000 0.284 129 T C 0.400 175.122 174.700 0.037 0.000 1.004 129 T CA -0.855 61.268 62.100 0.038 0.000 1.021 129 T CB 1.034 69.903 68.868 0.001 0.000 1.013 129 T HN 0.604 nan 8.240 nan 0.000 0.527 130 T N -0.221 114.332 114.554 -0.003 0.000 2.928 130 T HA 0.264 4.615 4.350 0.001 0.000 0.305 130 T C 0.900 175.599 174.700 -0.002 0.000 1.035 130 T CA -0.088 61.988 62.100 -0.039 0.000 1.145 130 T CB -0.043 68.816 68.868 -0.015 0.000 0.963 130 T HN 1.059 nan 8.240 nan 0.000 0.545 131 S N -0.423 115.275 115.700 -0.003 0.000 2.929 131 S HA -0.179 4.292 4.470 0.001 0.000 0.271 131 S C 0.741 175.382 174.600 0.068 0.000 1.295 131 S CA 0.563 58.785 58.200 0.036 0.000 1.277 131 S CB -2.061 61.157 63.200 0.031 0.000 1.557 131 S HN 1.557 nan 8.310 nan 0.000 0.666 132 A N 0.594 123.471 122.820 0.094 0.000 2.407 132 A HA 0.657 4.978 4.320 0.001 0.000 0.248 132 A C 0.177 177.890 177.584 0.215 0.000 1.082 132 A CA 0.183 52.276 52.037 0.094 0.000 0.785 132 A CB 0.221 19.236 19.000 0.025 0.000 1.020 132 A HN 0.507 nan 8.150 nan 0.000 0.489 133 I N 0.793 121.483 120.570 0.199 0.000 2.545 133 I HA 0.563 4.734 4.170 0.001 0.000 0.292 133 I C 0.242 176.550 176.117 0.319 0.000 1.040 133 I CA -0.421 61.080 61.300 0.336 0.000 1.068 133 I CB 2.176 40.426 38.000 0.417 0.000 1.251 133 I HN 0.696 nan 8.210 nan 0.000 0.424 134 A N 3.794 126.789 122.820 0.291 0.000 2.342 134 A HA 0.718 5.039 4.320 0.001 0.000 0.323 134 A C -0.519 177.035 177.584 -0.051 0.000 1.125 134 A CA -0.517 51.627 52.037 0.179 0.000 0.785 134 A CB 1.662 20.782 19.000 0.199 0.000 1.221 134 A HN 0.607 nan 8.150 nan 0.000 0.463 135 S N 1.527 116.926 115.700 -0.501 0.000 2.462 135 S HA 0.659 5.130 4.470 0.001 0.000 0.294 135 S C -0.800 173.522 174.600 -0.463 0.000 1.144 135 S CA -0.381 57.317 58.200 -0.836 0.000 1.088 135 S CB 0.592 62.759 63.200 -1.722 0.000 1.009 135 S HN 0.844 nan 8.310 nan 0.000 0.484 136 V N 4.264 123.949 119.914 -0.383 0.000 2.709 136 V HA 0.506 4.626 4.120 0.001 0.000 0.308 136 V C -0.272 175.689 176.094 -0.222 0.000 1.062 136 V CA -0.714 61.471 62.300 -0.193 0.000 0.901 136 V CB 2.455 34.208 31.823 -0.118 0.000 1.003 136 V HN 0.945 nan 8.190 nan 0.000 0.425 137 T N 5.714 120.185 114.554 -0.139 0.000 2.758 137 T HA 0.636 4.987 4.350 0.001 0.000 0.285 137 T C -0.699 173.962 174.700 -0.066 0.000 0.981 137 T CA -0.178 61.856 62.100 -0.110 0.000 0.965 137 T CB 1.080 69.901 68.868 -0.079 0.000 0.927 137 T HN 0.362 nan 8.240 nan 0.000 0.448 138 L N 4.470 125.658 121.223 -0.059 0.000 2.346 138 L HA 0.648 4.989 4.340 0.001 0.000 0.276 138 L C -0.563 176.293 176.870 -0.023 0.000 1.006 138 L CA -0.536 54.283 54.840 -0.036 0.000 0.817 138 L CB 1.589 43.628 42.059 -0.034 0.000 1.272 138 L HN 0.674 nan 8.230 nan 0.000 0.421 139 D N 1.275 121.666 120.400 -0.016 0.000 2.494 139 D HA 0.255 4.895 4.640 0.001 0.000 0.259 139 D C 0.498 176.793 176.300 -0.009 0.000 1.109 139 D CA -0.441 53.552 54.000 -0.011 0.000 1.040 139 D CB 0.630 41.425 40.800 -0.008 0.000 1.175 139 D HN 0.468 nan 8.370 nan 0.000 0.584 140 E N -0.607 119.588 120.200 -0.007 0.000 2.209 140 E HA -0.095 4.255 4.350 0.001 0.000 0.196 140 E C 1.520 178.116 176.600 -0.008 0.000 0.993 140 E CA 1.268 57.663 56.400 -0.008 0.000 0.819 140 E CB -0.194 29.501 29.700 -0.007 0.000 0.745 140 E HN 0.360 nan 8.360 nan 0.000 0.477 141 S N -1.257 114.439 115.700 -0.007 0.000 2.562 141 S HA 0.163 4.634 4.470 0.001 0.000 0.221 141 S C 1.478 176.074 174.600 -0.006 0.000 0.975 141 S CA 0.559 58.755 58.200 -0.006 0.000 0.918 141 S CB 0.397 63.594 63.200 -0.005 0.000 0.772 141 S HN 0.499 nan 8.310 nan 0.000 0.531 142 G N 1.790 110.587 108.800 -0.007 0.000 2.175 142 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 142 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 142 G C -0.238 174.657 174.900 -0.007 0.000 0.982 142 G CA -0.354 44.743 45.100 -0.006 0.000 0.641 142 G HN 0.546 nan 8.290 nan 0.000 0.527 143 N N 0.630 119.326 118.700 -0.007 0.000 2.472 143 N HA 0.540 5.281 4.740 0.001 0.000 0.277 143 N C 0.477 175.982 175.510 -0.008 0.000 1.081 143 N CA 0.375 53.421 53.050 -0.006 0.000 0.973 143 N CB 1.226 39.711 38.487 -0.003 0.000 1.105 143 N HN 0.434 nan 8.380 nan 0.000 0.470 144 G N 0.199 108.994 108.800 -0.008 0.000 2.537 144 G HA2 0.536 4.497 3.960 0.001 0.000 0.308 144 G HA3 0.536 4.497 3.960 0.001 0.000 0.308 144 G C -1.044 173.860 174.900 0.007 0.000 1.237 144 G CA -0.347 44.746 45.100 -0.011 0.000 0.968 144 G HN 0.329 nan 8.290 nan 0.000 0.481 145 T N 1.023 115.582 114.554 0.009 0.000 2.812 145 T HA 0.339 4.690 4.350 0.001 0.000 0.282 145 T C -1.215 173.533 174.700 0.081 0.000 0.990 145 T CA -0.274 61.848 62.100 0.036 0.000 0.960 145 T CB 1.143 70.015 68.868 0.008 0.000 0.948 145 T HN 0.330 nan 8.240 nan 0.000 0.438 146 F N 4.080 123.984 119.950 -0.076 0.000 2.434 146 F HA 0.345 4.872 4.527 0.001 0.000 0.358 146 F C 0.939 176.674 175.800 -0.109 0.000 1.136 146 F CA -1.441 56.498 58.000 -0.102 0.000 1.157 146 F CB -0.487 38.480 39.000 -0.055 0.000 1.167 146 F HN 0.591 nan 8.300 nan 0.000 0.539 147 N N 5.639 124.230 118.700 -0.182 0.000 2.132 147 N HA 0.003 4.744 4.740 0.001 0.000 0.187 147 N C -0.486 174.820 175.510 -0.340 0.000 1.038 147 N CA 1.554 54.415 53.050 -0.315 0.000 0.846 147 N CB -0.002 38.215 38.487 -0.450 0.000 1.012 147 N HN 0.677 nan 8.380 nan 0.000 0.429 148 W N -1.304 119.795 121.300 -0.336 0.000 2.882 148 W HA 0.422 5.082 4.660 0.001 0.000 0.382 148 W C -2.024 174.414 176.519 -0.134 0.000 1.143 148 W CA -0.690 56.447 57.345 -0.346 0.000 1.155 148 W CB 0.955 30.349 29.460 -0.110 0.000 1.466 148 W HN -0.251 nan 8.180 nan 0.000 0.570 149 Q N 1.467 121.521 119.800 0.423 0.000 2.289 149 Q HA 0.587 4.928 4.340 0.001 0.000 0.270 149 Q C -1.915 174.218 176.000 0.222 0.000 1.038 149 Q CA -0.718 55.295 55.803 0.350 0.000 0.812 149 Q CB 2.951 31.765 28.738 0.126 0.000 1.300 149 Q HN 0.443 nan 8.270 nan 0.000 0.427 150 M N 2.329 122.026 119.600 0.162 0.000 2.465 150 M HA 0.602 5.083 4.480 0.001 0.000 0.316 150 M C -1.519 174.679 176.300 -0.171 0.000 1.121 150 M CA -0.222 54.971 55.300 -0.179 0.000 0.934 150 M CB 2.303 34.537 32.600 -0.610 0.000 1.692 150 M HN 0.625 nan 8.290 nan 0.000 0.444 151 S N 3.281 118.848 115.700 -0.221 0.000 2.632 151 S HA 0.744 5.215 4.470 0.001 0.000 0.289 151 S C -2.676 171.822 174.600 -0.170 0.000 1.115 151 S CA -1.216 56.894 58.200 -0.150 0.000 0.889 151 S CB 1.519 64.655 63.200 -0.106 0.000 1.116 151 S HN 0.547 nan 8.310 nan 0.000 0.486 152 P HA -0.085 nan 4.420 nan 0.000 0.215 152 P C 1.791 179.037 177.300 -0.091 0.000 1.153 152 P CA 1.714 64.760 63.100 -0.092 0.000 0.853 152 P CB -0.368 31.305 31.700 -0.045 0.000 0.788 153 C N -2.011 117.242 119.300 -0.078 0.000 2.422 153 C HA -0.003 4.457 4.460 0.001 0.000 0.286 153 C C 2.319 177.258 174.990 -0.086 0.000 1.412 153 C CA 0.365 59.343 59.018 -0.067 0.000 1.786 153 C CB -2.187 25.523 27.740 -0.051 0.000 1.835 153 C HN 0.223 nan 8.230 nan 0.000 0.533 154 N N 0.925 119.551 118.700 -0.124 0.000 2.220 154 N HA 0.059 4.799 4.740 0.001 0.000 0.182 154 N C 1.817 177.230 175.510 -0.162 0.000 1.023 154 N CA 0.995 53.956 53.050 -0.147 0.000 0.856 154 N CB -0.159 38.211 38.487 -0.195 0.000 0.997 154 N HN 0.587 nan 8.380 nan 0.000 0.429 155 L N 1.120 122.220 121.223 -0.206 0.000 2.127 155 L HA -0.103 4.238 4.340 0.001 0.000 0.211 155 L C 1.163 177.978 176.870 -0.092 0.000 1.089 155 L CA 0.988 55.718 54.840 -0.183 0.000 0.757 155 L CB -0.256 41.681 42.059 -0.203 0.000 0.899 155 L HN 0.104 nan 8.230 nan 0.000 0.434 156 K N 0.000 120.354 120.400 -0.077 0.000 2.780 156 K HA 0.000 4.321 4.320 0.001 0.000 0.191 156 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 156 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543