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 3mxb_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKKFLL YLAGFVDGDG SIIAQINPNQ SSKFKHRLRL TFYVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSQYVLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.459 175.510 -0.085 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.492 38.487 0.009 0.000 1.341 3 T N 1.095 115.558 114.554 -0.153 0.000 2.851 3 T HA 0.211 4.576 4.350 0.025 0.000 0.298 3 T C 0.457 174.847 174.700 -0.516 0.000 0.977 3 T CA -0.008 61.897 62.100 -0.325 0.000 1.126 3 T CB 0.788 69.407 68.868 -0.415 0.000 0.916 3 T HN 0.268 nan 8.240 nan 0.000 0.529 4 K N 3.152 123.319 120.400 -0.389 0.000 2.240 4 K HA 0.311 4.647 4.320 0.025 0.000 0.271 4 K C -1.150 175.268 176.600 -0.304 0.000 1.018 4 K CA -0.627 55.473 56.287 -0.311 0.000 0.874 4 K CB 0.530 32.959 32.500 -0.119 0.000 1.098 4 K HN 0.563 nan 8.250 nan 0.000 0.458 5 Y N 2.395 122.739 120.300 0.073 0.000 2.299 5 Y HA 0.080 4.646 4.550 0.027 0.000 0.326 5 Y C 1.060 177.020 175.900 0.100 0.000 1.164 5 Y CA -0.613 57.537 58.100 0.084 0.000 1.234 5 Y CB 0.697 39.306 38.460 0.249 0.000 1.219 5 Y HN 0.632 nan 8.280 nan 0.000 0.497 6 N N 2.802 121.630 118.700 0.212 0.000 2.353 6 N HA -0.137 4.618 4.740 0.025 0.000 0.248 6 N C 0.913 176.550 175.510 0.212 0.000 1.240 6 N CA 0.259 53.406 53.050 0.162 0.000 0.862 6 N CB 0.700 39.247 38.487 0.100 0.000 1.086 6 N HN 0.837 nan 8.380 nan 0.000 0.453 7 K N 3.371 123.834 120.400 0.105 0.000 2.103 7 K HA -0.087 4.249 4.320 0.025 0.000 0.204 7 K C 1.565 178.100 176.600 -0.108 0.000 1.052 7 K CA 0.967 57.253 56.287 -0.002 0.000 0.945 7 K CB 0.102 32.610 32.500 0.013 0.000 0.722 7 K HN 0.511 nan 8.250 nan 0.000 0.443 8 K N -0.143 120.251 120.400 -0.012 0.000 2.103 8 K HA -0.177 4.158 4.320 0.025 0.000 0.207 8 K C 1.897 178.516 176.600 0.033 0.000 1.048 8 K CA 1.718 57.999 56.287 -0.008 0.000 0.930 8 K CB -0.227 32.292 32.500 0.032 0.000 0.716 8 K HN 0.183 nan 8.250 nan 0.000 0.444 9 F N 1.197 121.116 119.950 -0.051 0.000 2.163 9 F HA -0.079 4.462 4.527 0.024 0.000 0.297 9 F C 1.574 177.364 175.800 -0.017 0.000 1.094 9 F CA 1.087 59.076 58.000 -0.018 0.000 1.290 9 F CB -0.115 38.878 39.000 -0.011 0.000 1.017 9 F HN -0.132 nan 8.300 nan 0.000 0.483 10 L N -0.118 120.994 121.223 -0.184 0.000 2.083 10 L HA -0.217 4.138 4.340 0.025 0.000 0.209 10 L C 2.443 179.062 176.870 -0.418 0.000 1.083 10 L CA 0.418 55.057 54.840 -0.335 0.000 0.752 10 L CB -0.712 41.279 42.059 -0.114 0.000 0.899 10 L HN 0.247 nan 8.230 nan 0.000 0.433 11 L N -1.074 119.841 121.223 -0.512 0.000 2.005 11 L HA -0.252 4.103 4.340 0.025 0.000 0.207 11 L C 2.533 179.309 176.870 -0.157 0.000 1.072 11 L CA 1.961 56.560 54.840 -0.402 0.000 0.744 11 L CB -1.235 40.609 42.059 -0.357 0.000 0.895 11 L HN 0.263 nan 8.230 nan 0.000 0.433 12 Y N 0.490 120.675 120.300 -0.192 0.000 2.097 12 Y HA -0.315 4.246 4.550 0.018 0.000 0.282 12 Y C 2.600 178.453 175.900 -0.078 0.000 1.152 12 Y CA 1.811 59.855 58.100 -0.093 0.000 1.136 12 Y CB -0.336 38.083 38.460 -0.068 0.000 0.975 12 Y HN 0.087 nan 8.280 nan 0.000 0.498 13 L N 0.863 122.034 121.223 -0.086 0.000 2.042 13 L HA -0.137 4.219 4.340 0.025 0.000 0.210 13 L C 2.450 179.293 176.870 -0.046 0.000 1.076 13 L CA 2.141 56.906 54.840 -0.125 0.000 0.749 13 L CB -1.436 40.353 42.059 -0.450 0.000 0.893 13 L HN 0.331 nan 8.230 nan 0.000 0.432 14 A N -0.677 122.094 122.820 -0.082 0.000 1.940 14 A HA -0.092 4.243 4.320 0.025 0.000 0.219 14 A C 2.340 179.913 177.584 -0.017 0.000 1.176 14 A CA 1.569 53.602 52.037 -0.006 0.000 0.631 14 A CB -1.500 17.529 19.000 0.049 0.000 0.814 14 A HN 0.533 nan 8.150 nan 0.000 0.446 15 G N -1.821 106.924 108.800 -0.091 0.000 2.408 15 G HA2 -0.161 3.814 3.960 0.025 0.000 0.217 15 G HA3 -0.161 3.814 3.960 0.025 0.000 0.217 15 G C 1.437 176.257 174.900 -0.132 0.000 1.150 15 G CA 1.021 46.045 45.100 -0.126 0.000 0.776 15 G HN 0.452 nan 8.290 nan 0.000 0.542 16 F N 0.741 120.527 119.950 -0.273 0.000 2.163 16 F HA 0.021 4.558 4.527 0.016 0.000 0.297 16 F C 2.721 178.489 175.800 -0.052 0.000 1.094 16 F CA 0.843 58.732 58.000 -0.185 0.000 1.290 16 F CB 0.049 38.963 39.000 -0.143 0.000 1.017 16 F HN -0.011 nan 8.300 nan 0.000 0.483 17 V N -0.012 120.017 119.914 0.192 0.000 2.343 17 V HA -0.294 3.841 4.120 0.025 0.000 0.247 17 V C 1.870 177.999 176.094 0.059 0.000 1.051 17 V CA 2.147 64.563 62.300 0.194 0.000 1.036 17 V CB -0.586 31.439 31.823 0.337 0.000 0.654 17 V HN 0.244 nan 8.190 nan 0.000 0.451 18 D N 0.207 120.614 120.400 0.011 0.000 2.263 18 D HA -0.075 4.580 4.640 0.025 0.000 0.208 18 D C 2.006 178.253 176.300 -0.089 0.000 0.971 18 D CA 1.425 55.409 54.000 -0.026 0.000 0.867 18 D CB -0.177 40.605 40.800 -0.030 0.000 0.929 18 D HN 0.498 nan 8.370 nan 0.000 0.492 19 G N -0.049 108.648 108.800 -0.172 0.000 2.508 19 G HA2 -0.117 3.859 3.960 0.025 0.000 0.212 19 G HA3 -0.117 3.859 3.960 0.025 0.000 0.212 19 G C 1.088 175.823 174.900 -0.274 0.000 1.206 19 G CA 0.232 45.175 45.100 -0.262 0.000 0.822 19 G HN 0.057 nan 8.290 nan 0.000 0.550 20 D N 0.101 120.283 120.400 -0.362 0.000 2.433 20 D HA 0.240 4.895 4.640 0.025 0.000 0.211 20 D C 1.199 177.443 176.300 -0.094 0.000 1.114 20 D CA 0.037 53.880 54.000 -0.261 0.000 0.837 20 D CB 0.895 41.462 40.800 -0.388 0.000 0.984 20 D HN 0.269 nan 8.370 nan 0.000 0.505 21 G N -0.405 108.369 108.800 -0.044 0.000 2.557 21 G HA2 0.495 4.470 3.960 0.025 0.000 0.302 21 G HA3 0.495 4.470 3.960 0.025 0.000 0.302 21 G C -0.697 174.199 174.900 -0.007 0.000 1.311 21 G CA -0.333 44.758 45.100 -0.014 0.000 1.030 21 G HN 0.016 nan 8.290 nan 0.000 0.509 22 S N -1.211 114.492 115.700 0.005 0.000 2.592 22 S HA 0.487 4.972 4.470 0.025 0.000 0.275 22 S C -1.185 173.521 174.600 0.177 0.000 1.169 22 S CA -0.620 57.629 58.200 0.083 0.000 0.958 22 S CB 0.780 64.016 63.200 0.059 0.000 1.095 22 S HN 0.446 nan 8.310 nan 0.000 0.471 23 I N 5.754 126.439 120.570 0.192 0.000 2.354 23 I HA 0.552 4.738 4.170 0.025 0.000 0.286 23 I C -0.342 175.882 176.117 0.178 0.000 1.007 23 I CA -0.508 60.930 61.300 0.231 0.000 1.167 23 I CB 1.353 39.485 38.000 0.220 0.000 1.320 23 I HN 0.589 nan 8.210 nan 0.000 0.458 24 I N 5.830 126.518 120.570 0.196 0.000 2.545 24 I HA 0.825 5.010 4.170 0.025 0.000 0.292 24 I C -1.098 175.107 176.117 0.146 0.000 1.040 24 I CA -0.404 61.000 61.300 0.172 0.000 1.068 24 I CB 1.874 40.018 38.000 0.239 0.000 1.251 24 I HN 0.614 nan 8.210 nan 0.000 0.424 25 A N 6.663 129.554 122.820 0.118 0.000 2.365 25 A HA 0.784 5.119 4.320 0.025 0.000 0.318 25 A C -1.201 176.437 177.584 0.091 0.000 1.091 25 A CA -0.514 51.586 52.037 0.105 0.000 0.763 25 A CB 1.789 20.848 19.000 0.097 0.000 1.248 25 A HN 0.792 nan 8.150 nan 0.000 0.442 26 Q N 0.598 120.453 119.800 0.091 0.000 2.389 26 Q HA 0.591 4.947 4.340 0.025 0.000 0.277 26 Q C -1.561 174.492 176.000 0.089 0.000 1.082 26 Q CA -0.469 55.386 55.803 0.087 0.000 0.810 26 Q CB 2.826 31.626 28.738 0.103 0.000 1.374 26 Q HN 0.705 nan 8.270 nan 0.000 0.422 27 I N 2.155 122.778 120.570 0.088 0.000 2.355 27 I HA 0.326 4.511 4.170 0.025 0.000 0.288 27 I C -0.757 175.469 176.117 0.182 0.000 0.999 27 I CA -0.707 60.671 61.300 0.130 0.000 1.163 27 I CB 1.100 39.139 38.000 0.066 0.000 1.316 27 I HN 0.358 nan 8.210 nan 0.000 0.454 28 N N 7.919 126.741 118.700 0.203 0.000 2.444 28 N HA 0.345 5.100 4.740 0.025 0.000 0.262 28 N C -2.624 172.982 175.510 0.159 0.000 0.974 28 N CA -1.585 51.561 53.050 0.159 0.000 0.933 28 N CB 1.528 40.083 38.487 0.114 0.000 1.137 28 N HN 0.175 nan 8.380 nan 0.000 0.498 29 P HA 0.035 nan 4.420 nan 0.000 0.263 29 P C -0.436 176.809 177.300 -0.092 0.000 1.195 29 P CA 0.287 63.321 63.100 -0.109 0.000 0.762 29 P CB 0.363 32.022 31.700 -0.069 0.000 0.799 30 N N 2.183 120.794 118.700 -0.148 0.000 2.480 30 N HA 0.240 4.995 4.740 0.025 0.000 0.289 30 N C 1.182 176.630 175.510 -0.102 0.000 1.073 30 N CA -0.261 52.743 53.050 -0.078 0.000 0.885 30 N CB 1.156 39.629 38.487 -0.023 0.000 1.421 30 N HN 0.200 nan 8.380 nan 0.000 0.503 31 Q N 1.465 121.218 119.800 -0.078 0.000 2.096 31 Q HA -0.178 4.177 4.340 0.025 0.000 0.204 31 Q C 1.863 177.821 176.000 -0.069 0.000 0.982 31 Q CA 2.578 58.338 55.803 -0.072 0.000 0.850 31 Q CB -0.914 27.794 28.738 -0.050 0.000 0.901 31 Q HN 0.808 nan 8.270 nan 0.000 0.422 32 S N -0.477 115.187 115.700 -0.061 0.000 2.395 32 S HA 0.074 4.559 4.470 0.025 0.000 0.225 32 S C 1.339 175.888 174.600 -0.085 0.000 1.027 32 S CA 0.487 58.648 58.200 -0.064 0.000 0.965 32 S CB -0.211 62.960 63.200 -0.049 0.000 0.812 32 S HN 0.517 nan 8.310 nan 0.000 0.482 33 S N 2.371 118.021 115.700 -0.083 0.000 2.558 33 S HA 0.082 4.568 4.470 0.025 0.000 0.291 33 S C 1.097 175.587 174.600 -0.183 0.000 1.306 33 S CA -0.153 57.983 58.200 -0.107 0.000 1.056 33 S CB 0.823 63.988 63.200 -0.058 0.000 0.836 33 S HN 0.604 nan 8.310 nan 0.000 0.504 34 K N 1.841 122.062 120.400 -0.299 0.000 2.044 34 K HA -0.147 4.188 4.320 0.025 0.000 0.210 34 K C 0.391 176.645 176.600 -0.576 0.000 1.049 34 K CA 1.746 57.727 56.287 -0.510 0.000 0.927 34 K CB -0.172 31.863 32.500 -0.776 0.000 0.713 34 K HN 0.697 nan 8.250 nan 0.000 0.443 35 F N 0.546 120.333 119.950 -0.272 0.000 2.730 35 F HA 0.220 4.763 4.527 0.025 0.000 0.295 35 F C 1.068 176.832 175.800 -0.059 0.000 1.143 35 F CA 0.164 57.997 58.000 -0.280 0.000 1.367 35 F CB 0.887 39.453 39.000 -0.722 0.000 0.970 35 F HN 0.136 nan 8.300 nan 0.000 0.514 36 K N -0.348 120.058 120.400 0.010 0.000 3.426 36 K HA -0.281 4.054 4.320 0.025 0.000 0.315 36 K C -0.566 175.818 176.600 -0.360 0.000 1.293 36 K CA 2.037 58.255 56.287 -0.116 0.000 0.955 36 K CB -2.979 29.466 32.500 -0.091 0.000 1.238 36 K HN 0.679 nan 8.250 nan 0.000 0.441 37 H N -1.796 117.307 119.070 0.055 0.000 3.012 37 H HA 0.716 5.287 4.556 0.025 0.000 0.367 37 H C -0.357 175.073 175.328 0.170 0.000 1.211 37 H CA -0.475 55.664 56.048 0.152 0.000 1.139 37 H CB 1.696 31.642 29.762 0.307 0.000 1.838 37 H HN 0.395 nan 8.280 nan 0.000 0.550 38 R N 2.582 123.253 120.500 0.285 0.000 2.494 38 R HA 0.460 4.816 4.340 0.025 0.000 0.305 38 R C -1.321 175.127 176.300 0.248 0.000 0.959 38 R CA -0.722 55.517 56.100 0.231 0.000 0.864 38 R CB 1.001 31.379 30.300 0.131 0.000 1.159 38 R HN 0.605 nan 8.270 nan 0.000 0.446 39 L N 4.247 125.621 121.223 0.251 0.000 2.349 39 L HA 0.456 4.812 4.340 0.025 0.000 0.275 39 L C 0.454 177.408 176.870 0.139 0.000 1.115 39 L CA -0.460 54.490 54.840 0.182 0.000 0.820 39 L CB 0.821 42.983 42.059 0.172 0.000 1.135 39 L HN 0.437 nan 8.230 nan 0.000 0.445 40 R N 4.292 124.864 120.500 0.120 0.000 2.502 40 R HA 0.583 4.939 4.340 0.025 0.000 0.300 40 R C -1.321 175.041 176.300 0.104 0.000 0.984 40 R CA -0.637 55.527 56.100 0.107 0.000 0.882 40 R CB 1.907 32.269 30.300 0.104 0.000 1.180 40 R HN 0.538 nan 8.270 nan 0.000 0.444 41 L N 2.527 123.809 121.223 0.098 0.000 2.313 41 L HA 0.596 4.951 4.340 0.025 0.000 0.283 41 L C -0.149 176.765 176.870 0.074 0.000 1.013 41 L CA -0.561 54.340 54.840 0.102 0.000 0.816 41 L CB 2.200 44.328 42.059 0.115 0.000 1.236 41 L HN 0.466 nan 8.230 nan 0.000 0.419 42 T N 1.891 116.482 114.554 0.062 0.000 2.921 42 T HA 0.398 4.763 4.350 0.025 0.000 0.297 42 T C -1.008 173.687 174.700 -0.007 0.000 1.013 42 T CA -0.453 61.603 62.100 -0.072 0.000 0.990 42 T CB 1.822 70.519 68.868 -0.284 0.000 1.023 42 T HN 0.262 nan 8.240 nan 0.000 0.447 43 F N 3.728 123.569 119.950 -0.182 0.000 2.404 43 F HA 0.690 5.232 4.527 0.025 0.000 0.354 43 F C -1.567 174.124 175.800 -0.181 0.000 1.122 43 F CA -1.064 56.907 58.000 -0.049 0.000 1.080 43 F CB 0.497 39.548 39.000 0.085 0.000 1.131 43 F HN 0.511 nan 8.300 nan 0.000 0.471 44 Y N 4.175 124.112 120.300 -0.606 0.000 2.446 44 Y HA 0.672 5.236 4.550 0.025 0.000 0.345 44 Y C -0.855 174.691 175.900 -0.590 0.000 0.984 44 Y CA -1.118 56.683 58.100 -0.498 0.000 1.058 44 Y CB 2.187 40.501 38.460 -0.243 0.000 1.220 44 Y HN 0.331 nan 8.280 nan 0.000 0.455 45 V N 2.596 122.440 119.914 -0.116 0.000 2.443 45 V HA 0.382 4.517 4.120 0.025 0.000 0.293 45 V C -0.496 175.651 176.094 0.087 0.000 1.021 45 V CA -0.824 61.482 62.300 0.011 0.000 0.848 45 V CB 1.705 33.592 31.823 0.107 0.000 0.998 45 V HN 0.834 nan 8.190 nan 0.000 0.424 46 T N 4.697 119.283 114.554 0.054 0.000 2.837 46 T HA 0.682 5.047 4.350 0.025 0.000 0.285 46 T C -0.513 174.217 174.700 0.050 0.000 0.984 46 T CA -0.388 61.727 62.100 0.025 0.000 1.049 46 T CB 1.483 70.325 68.868 -0.043 0.000 0.947 46 T HN 0.655 nan 8.240 nan 0.000 0.472 47 Q N 1.497 121.318 119.800 0.035 0.000 2.386 47 Q HA 0.297 4.652 4.340 0.025 0.000 0.274 47 Q C -1.011 174.986 176.000 -0.005 0.000 1.011 47 Q CA -0.711 55.102 55.803 0.017 0.000 0.867 47 Q CB 1.548 30.303 28.738 0.029 0.000 1.409 47 Q HN 0.582 nan 8.270 nan 0.000 0.395 48 K N 1.145 121.535 120.400 -0.016 0.000 2.569 48 K HA -0.055 4.280 4.320 0.025 0.000 0.280 48 K C 0.080 176.682 176.600 0.002 0.000 0.984 48 K CA 1.088 57.371 56.287 -0.007 0.000 1.064 48 K CB 0.461 32.957 32.500 -0.006 0.000 0.866 48 K HN 0.792 nan 8.250 nan 0.000 0.492 49 T N 3.147 117.712 114.554 0.019 0.000 2.849 49 T HA -0.203 4.163 4.350 0.025 0.000 0.270 49 T C 1.604 176.340 174.700 0.059 0.000 1.066 49 T CA 1.423 63.544 62.100 0.036 0.000 1.130 49 T CB -0.089 68.804 68.868 0.042 0.000 0.864 49 T HN 0.701 nan 8.240 nan 0.000 0.481 50 Q N 1.021 120.859 119.800 0.064 0.000 2.234 50 Q HA -0.112 4.244 4.340 0.025 0.000 0.206 50 Q C 1.423 177.519 176.000 0.160 0.000 0.980 50 Q CA 1.237 57.106 55.803 0.110 0.000 0.869 50 Q CB 0.020 28.814 28.738 0.093 0.000 0.912 50 Q HN 0.417 nan 8.270 nan 0.000 0.436 51 R N -0.120 120.399 120.500 0.032 0.000 2.694 51 R HA 0.197 4.552 4.340 0.025 0.000 0.334 51 R C 1.391 177.490 176.300 -0.335 0.000 1.143 51 R CA -0.275 55.709 56.100 -0.194 0.000 1.073 51 R CB 0.273 30.419 30.300 -0.258 0.000 1.366 51 R HN 0.157 nan 8.270 nan 0.000 0.577 52 R N 1.330 121.790 120.500 -0.067 0.000 2.105 52 R HA -0.153 4.203 4.340 0.025 0.000 0.239 52 R C 1.815 178.106 176.300 -0.015 0.000 1.135 52 R CA 1.834 57.928 56.100 -0.011 0.000 0.967 52 R CB -0.079 30.269 30.300 0.080 0.000 0.861 52 R HN 0.478 nan 8.270 nan 0.000 0.442 53 W N -0.287 121.074 121.300 0.102 0.000 2.308 53 W HA -0.272 4.392 4.660 0.006 0.000 0.301 53 W C 1.501 178.073 176.519 0.089 0.000 1.220 53 W CA 0.454 57.848 57.345 0.081 0.000 1.240 53 W CB -1.362 28.141 29.460 0.071 0.000 1.142 53 W HN 0.038 nan 8.180 nan 0.000 0.521 54 F N 1.912 121.267 119.950 -0.991 0.000 2.134 54 F HA -0.133 4.415 4.527 0.034 0.000 0.299 54 F C 2.556 178.126 175.800 -0.384 0.000 1.097 54 F CA 2.249 59.718 58.000 -0.886 0.000 1.264 54 F CB -0.543 37.721 39.000 -1.226 0.000 1.001 54 F HN -0.268 nan 8.300 nan 0.000 0.479 55 L N -0.419 120.736 121.223 -0.113 0.000 2.056 55 L HA -0.211 4.144 4.340 0.025 0.000 0.207 55 L C 2.113 178.956 176.870 -0.046 0.000 1.078 55 L CA 1.270 56.077 54.840 -0.054 0.000 0.749 55 L CB -1.001 41.095 42.059 0.061 0.000 0.901 55 L HN 0.051 nan 8.230 nan 0.000 0.433 56 D N 0.747 121.153 120.400 0.009 0.000 2.133 56 D HA -0.189 4.466 4.640 0.025 0.000 0.195 56 D C 2.142 178.438 176.300 -0.007 0.000 0.997 56 D CA 1.306 55.335 54.000 0.049 0.000 0.840 56 D CB -0.145 40.717 40.800 0.103 0.000 0.947 56 D HN 0.313 nan 8.370 nan 0.000 0.452 57 K N 0.164 120.527 120.400 -0.062 0.000 2.209 57 K HA -0.046 4.289 4.320 0.025 0.000 0.204 57 K C 2.295 178.785 176.600 -0.184 0.000 1.048 57 K CA 0.375 56.597 56.287 -0.109 0.000 0.940 57 K CB -0.055 32.365 32.500 -0.134 0.000 0.729 57 K HN 0.177 nan 8.250 nan 0.000 0.451 58 L N 0.487 121.541 121.223 -0.282 0.000 2.056 58 L HA -0.189 4.166 4.340 0.025 0.000 0.207 58 L C 2.291 178.992 176.870 -0.281 0.000 1.078 58 L CA 0.883 55.502 54.840 -0.369 0.000 0.749 58 L CB -0.493 41.163 42.059 -0.671 0.000 0.901 58 L HN -0.021 nan 8.230 nan 0.000 0.433 59 V N -0.050 119.804 119.914 -0.100 0.000 2.282 59 V HA -0.357 3.779 4.120 0.025 0.000 0.249 59 V C 2.192 178.303 176.094 0.028 0.000 1.057 59 V CA 2.244 64.601 62.300 0.096 0.000 1.032 59 V CB -0.549 31.369 31.823 0.160 0.000 0.645 59 V HN 0.479 nan 8.190 nan 0.000 0.447 60 D N -0.113 120.279 120.400 -0.013 0.000 2.084 60 D HA -0.169 4.486 4.640 0.025 0.000 0.194 60 D C 2.225 178.492 176.300 -0.055 0.000 0.990 60 D CA 1.657 55.644 54.000 -0.022 0.000 0.826 60 D CB -0.067 40.715 40.800 -0.029 0.000 0.971 60 D HN 0.568 nan 8.370 nan 0.000 0.453 61 E N -0.584 119.548 120.200 -0.114 0.000 2.107 61 E HA -0.031 4.335 4.350 0.025 0.000 0.191 61 E C 2.214 178.717 176.600 -0.162 0.000 0.982 61 E CA 0.545 56.818 56.400 -0.213 0.000 0.809 61 E CB 0.098 29.608 29.700 -0.316 0.000 0.756 61 E HN 0.397 nan 8.360 nan 0.000 0.459 62 I N -0.399 120.114 120.570 -0.095 0.000 2.876 62 I HA 0.018 4.203 4.170 0.025 0.000 0.264 62 I C 1.597 177.811 176.117 0.163 0.000 1.204 62 I CA 0.610 61.898 61.300 -0.021 0.000 1.485 62 I CB 0.009 37.867 38.000 -0.236 0.000 1.103 62 I HN 0.278 nan 8.210 nan 0.000 0.446 63 G N 1.388 110.241 108.800 0.088 0.000 2.179 63 G HA2 -0.233 3.742 3.960 0.025 0.000 0.260 63 G HA3 -0.233 3.742 3.960 0.025 0.000 0.260 63 G C 0.089 175.053 174.900 0.105 0.000 0.977 63 G CA 0.306 45.464 45.100 0.095 0.000 0.641 63 G HN 0.308 nan 8.290 nan 0.000 0.533 64 V N -1.287 118.704 119.914 0.128 0.000 3.242 64 V HA 0.881 5.016 4.120 0.025 0.000 0.298 64 V C 0.509 176.717 176.094 0.191 0.000 1.352 64 V CA 1.185 63.566 62.300 0.134 0.000 1.052 64 V CB 1.815 33.709 31.823 0.119 0.000 1.101 64 V HN 2.388 nan 8.190 nan 0.000 0.446 65 G N 2.147 111.025 108.800 0.130 0.000 2.592 65 G HA2 0.156 4.131 3.960 0.025 0.000 0.684 65 G HA3 0.156 4.131 3.960 0.025 0.000 0.684 65 G C -1.424 173.515 174.900 0.064 0.000 1.291 65 G CA 0.217 45.316 45.100 -0.002 0.000 0.891 65 G HN 2.347 nan 8.290 nan 0.000 0.544 66 Y N -3.012 117.128 120.300 -0.265 0.000 2.615 66 Y HA 0.807 5.373 4.550 0.027 0.000 0.341 66 Y C -0.458 175.371 175.900 -0.117 0.000 1.089 66 Y CA -1.587 56.444 58.100 -0.114 0.000 1.049 66 Y CB 1.549 39.959 38.460 -0.083 0.000 1.296 66 Y HN 0.784 nan 8.280 nan 0.000 0.470 67 V N 3.223 123.193 119.914 0.093 0.000 2.448 67 V HA 0.631 4.766 4.120 0.025 0.000 0.295 67 V C -0.713 175.466 176.094 0.142 0.000 1.025 67 V CA -0.741 61.588 62.300 0.049 0.000 0.859 67 V CB 1.266 33.154 31.823 0.108 0.000 0.988 67 V HN 0.869 nan 8.190 nan 0.000 0.431 68 R N 2.242 122.802 120.500 0.100 0.000 2.778 68 R HA 0.821 5.176 4.340 0.025 0.000 0.277 68 R C -1.428 174.926 176.300 0.090 0.000 0.977 68 R CA -0.827 55.362 56.100 0.149 0.000 0.950 68 R CB 0.970 31.403 30.300 0.220 0.000 1.165 68 R HN 0.419 nan 8.270 nan 0.000 0.474 69 D N 0.947 121.396 120.400 0.082 0.000 2.233 69 D HA 0.498 5.153 4.640 0.025 0.000 0.240 69 D C -0.444 175.885 176.300 0.049 0.000 1.074 69 D CA 0.064 54.099 54.000 0.058 0.000 0.838 69 D CB 1.732 42.564 40.800 0.053 0.000 1.124 69 D HN 0.804 nan 8.370 nan 0.000 0.475 70 S N 1.271 116.992 115.700 0.035 0.000 2.158 70 S HA 0.629 5.114 4.470 0.025 0.000 0.160 70 S C 0.837 175.445 174.600 0.014 0.000 1.693 70 S CA -0.011 58.203 58.200 0.024 0.000 1.251 70 S CB 0.193 63.403 63.200 0.017 0.000 1.153 70 S HN 0.656 nan 8.310 nan 0.000 0.439 71 G N 1.577 110.387 108.800 0.017 0.000 2.554 71 G HA2 -0.160 3.816 3.960 0.025 0.000 0.253 71 G HA3 -0.160 3.816 3.960 0.025 0.000 0.253 71 G C 1.088 175.997 174.900 0.015 0.000 1.172 71 G CA 0.812 45.919 45.100 0.013 0.000 0.950 71 G HN 1.857 nan 8.290 nan 0.000 0.557 72 S N -0.348 115.358 115.700 0.011 0.000 2.634 72 S HA 0.587 5.072 4.470 0.025 0.000 0.221 72 S C 0.373 174.980 174.600 0.012 0.000 0.952 72 S CA 0.823 59.032 58.200 0.013 0.000 0.930 72 S CB 0.442 63.648 63.200 0.010 0.000 0.780 72 S HN 1.398 nan 8.310 nan 0.000 0.498 73 V N 0.982 120.902 119.914 0.009 0.000 2.789 73 V HA 0.616 4.752 4.120 0.025 0.000 0.311 73 V C -0.329 175.773 176.094 0.014 0.000 1.073 73 V CA -0.574 61.729 62.300 0.005 0.000 0.921 73 V CB 2.210 34.026 31.823 -0.010 0.000 1.009 73 V HN 0.353 nan 8.190 nan 0.000 0.426 74 S N 2.656 118.367 115.700 0.018 0.000 2.648 74 S HA 0.751 5.236 4.470 0.025 0.000 0.305 74 S C -1.152 173.467 174.600 0.031 0.000 1.094 74 S CA -0.790 57.429 58.200 0.031 0.000 0.983 74 S CB 1.956 65.180 63.200 0.040 0.000 1.101 74 S HN 0.737 nan 8.310 nan 0.000 0.514 75 Q N 0.739 120.562 119.800 0.038 0.000 2.315 75 Q HA 0.325 4.680 4.340 0.025 0.000 0.273 75 Q C -1.836 174.168 176.000 0.007 0.000 1.053 75 Q CA -0.685 55.145 55.803 0.044 0.000 0.817 75 Q CB 2.419 31.197 28.738 0.068 0.000 1.326 75 Q HN 0.732 nan 8.270 nan 0.000 0.423 76 Y N 2.001 122.246 120.300 -0.091 0.000 2.335 76 Y HA 0.459 5.025 4.550 0.026 0.000 0.331 76 Y C -1.079 174.645 175.900 -0.292 0.000 1.094 76 Y CA -0.173 57.821 58.100 -0.178 0.000 1.253 76 Y CB 0.784 39.173 38.460 -0.118 0.000 1.203 76 Y HN 0.377 nan 8.280 nan 0.000 0.508 77 V N 7.769 126.901 119.914 -1.304 0.000 2.709 77 V HA 0.438 4.573 4.120 0.025 0.000 0.308 77 V C -1.348 174.058 176.094 -1.146 0.000 1.062 77 V CA -0.907 60.684 62.300 -1.182 0.000 0.901 77 V CB 1.593 32.689 31.823 -1.212 0.000 1.003 77 V HN 0.672 nan 8.190 nan 0.000 0.425 78 L N 4.239 125.109 121.223 -0.589 0.000 2.406 78 L HA 0.734 5.089 4.340 0.025 0.000 0.272 78 L C 0.471 177.292 176.870 -0.082 0.000 0.980 78 L CA 0.668 55.371 54.840 -0.228 0.000 0.831 78 L CB 2.212 44.271 42.059 0.000 0.000 1.253 78 L HN 0.759 nan 8.230 nan 0.000 0.406 79 S N 0.999 116.691 115.700 -0.013 0.000 2.684 79 S HA 0.298 4.783 4.470 0.025 0.000 0.268 79 S C 0.065 174.702 174.600 0.063 0.000 1.075 79 S CA -0.431 57.784 58.200 0.025 0.000 1.184 79 S CB -0.214 62.994 63.200 0.014 0.000 1.129 79 S HN 0.636 nan 8.310 nan 0.000 0.630 80 E N 2.172 122.413 120.200 0.068 0.000 2.480 80 E HA 0.092 4.458 4.350 0.025 0.000 0.258 80 E C 0.667 177.322 176.600 0.090 0.000 0.984 80 E CA -0.251 56.193 56.400 0.073 0.000 0.930 80 E CB 0.417 30.159 29.700 0.070 0.000 0.936 80 E HN 0.172 nan 8.360 nan 0.000 0.466 81 I N 3.803 124.426 120.570 0.089 0.000 2.118 81 I HA -0.342 3.844 4.170 0.025 0.000 0.241 81 I C 2.713 178.908 176.117 0.129 0.000 1.070 81 I CA 2.147 63.510 61.300 0.106 0.000 1.327 81 I CB -1.597 36.456 38.000 0.087 0.000 1.034 81 I HN 0.635 nan 8.210 nan 0.000 0.405 82 K N 1.520 121.983 120.400 0.105 0.000 1.978 82 K HA -0.167 4.168 4.320 0.025 0.000 0.214 82 K C 0.235 176.936 176.600 0.168 0.000 1.049 82 K CA 2.084 58.441 56.287 0.116 0.000 0.939 82 K CB -2.530 30.017 32.500 0.078 0.000 0.721 82 K HN 0.313 nan 8.250 nan 0.000 0.441 83 P HA -0.124 nan 4.420 nan 0.000 0.216 83 P C 1.565 178.988 177.300 0.205 0.000 1.150 83 P CA 0.867 64.066 63.100 0.165 0.000 0.837 83 P CB -0.035 31.743 31.700 0.129 0.000 0.786 84 L N -0.892 120.440 121.223 0.182 0.000 2.017 84 L HA -0.195 4.161 4.340 0.025 0.000 0.208 84 L C 2.515 179.514 176.870 0.216 0.000 1.073 84 L CA 1.926 56.883 54.840 0.196 0.000 0.745 84 L CB -1.519 40.636 42.059 0.161 0.000 0.894 84 L HN 0.084 nan 8.230 nan 0.000 0.432 85 H N -0.661 118.482 119.070 0.121 0.000 2.319 85 H HA -0.227 4.345 4.556 0.026 0.000 0.299 85 H C 2.057 177.445 175.328 0.101 0.000 1.092 85 H CA 2.135 58.239 56.048 0.092 0.000 1.302 85 H CB -0.077 29.727 29.762 0.071 0.000 1.373 85 H HN 0.475 nan 8.280 nan 0.000 0.497 86 N N 0.078 118.882 118.700 0.173 0.000 2.069 86 N HA -0.192 4.563 4.740 0.025 0.000 0.191 86 N C 2.012 177.617 175.510 0.160 0.000 1.031 86 N CA 1.605 54.734 53.050 0.131 0.000 0.852 86 N CB -0.702 37.902 38.487 0.195 0.000 1.018 86 N HN 0.297 nan 8.380 nan 0.000 0.423 87 F N 0.927 120.935 119.950 0.097 0.000 2.051 87 F HA -0.006 4.535 4.527 0.024 0.000 0.296 87 F C 2.002 177.773 175.800 -0.047 0.000 1.122 87 F CA 1.313 59.371 58.000 0.096 0.000 1.201 87 F CB -0.632 38.347 39.000 -0.036 0.000 0.978 87 F HN 0.059 nan 8.300 nan 0.000 0.472 88 L N -0.331 120.774 121.223 -0.197 0.000 2.079 88 L HA -0.254 4.102 4.340 0.025 0.000 0.210 88 L C 2.618 179.310 176.870 -0.297 0.000 1.081 88 L CA 2.001 56.646 54.840 -0.326 0.000 0.752 88 L CB -1.138 40.854 42.059 -0.112 0.000 0.896 88 L HN 0.339 nan 8.230 nan 0.000 0.433 89 T N -1.109 113.276 114.554 -0.281 0.000 2.833 89 T HA -0.210 4.156 4.350 0.025 0.000 0.269 89 T C 1.755 176.336 174.700 -0.198 0.000 1.054 89 T CA 1.462 63.403 62.100 -0.264 0.000 1.135 89 T CB 0.023 68.679 68.868 -0.354 0.000 0.869 89 T HN 0.446 nan 8.240 nan 0.000 0.466 90 Q N -0.465 119.238 119.800 -0.162 0.000 2.269 90 Q HA 0.148 4.503 4.340 0.025 0.000 0.201 90 Q C 2.141 178.082 176.000 -0.099 0.000 0.946 90 Q CA 0.620 56.384 55.803 -0.065 0.000 0.877 90 Q CB -0.086 28.718 28.738 0.109 0.000 0.963 90 Q HN 0.383 nan 8.270 nan 0.000 0.472 91 L N 1.415 122.453 121.223 -0.309 0.000 2.131 91 L HA -0.152 4.204 4.340 0.025 0.000 0.206 91 L C 2.376 179.143 176.870 -0.172 0.000 1.087 91 L CA 1.859 56.529 54.840 -0.283 0.000 0.767 91 L CB -0.428 41.222 42.059 -0.682 0.000 0.917 91 L HN 0.152 nan 8.230 nan 0.000 0.441 92 Q N 0.223 119.882 119.800 -0.235 0.000 2.197 92 Q HA -0.133 4.222 4.340 0.025 0.000 0.207 92 Q C -0.791 175.065 176.000 -0.240 0.000 0.984 92 Q CA 2.112 57.798 55.803 -0.195 0.000 0.869 92 Q CB -2.211 26.422 28.738 -0.175 0.000 0.906 92 Q HN 0.322 nan 8.270 nan 0.000 0.426 93 P HA -0.074 nan 4.420 nan 0.000 0.220 93 P C 0.223 177.203 177.300 -0.532 0.000 1.148 93 P CA 1.042 63.815 63.100 -0.545 0.000 0.803 93 P CB -0.095 31.102 31.700 -0.839 0.000 0.782 94 F N -1.767 118.137 119.950 -0.076 0.000 2.754 94 F HA 0.162 4.705 4.527 0.027 0.000 0.297 94 F C 1.260 177.023 175.800 -0.062 0.000 1.122 94 F CA -0.271 57.690 58.000 -0.064 0.000 1.400 94 F CB -0.940 38.019 39.000 -0.069 0.000 1.117 94 F HN -0.231 nan 8.300 nan 0.000 0.587 95 L N 0.900 122.152 121.223 0.047 0.000 2.439 95 L HA 0.096 4.451 4.340 0.025 0.000 0.269 95 L C 1.130 178.002 176.870 0.004 0.000 1.179 95 L CA 0.277 55.130 54.840 0.022 0.000 0.828 95 L CB 0.907 42.964 42.059 -0.003 0.000 1.106 95 L HN 0.094 nan 8.230 nan 0.000 0.467 96 K N 2.043 122.446 120.400 0.005 0.000 2.363 96 K HA 0.209 4.544 4.320 0.025 0.000 0.215 96 K C 1.605 178.200 176.600 -0.009 0.000 1.179 96 K CA 0.133 56.417 56.287 -0.005 0.000 0.856 96 K CB 0.127 32.626 32.500 -0.003 0.000 1.371 96 K HN 0.419 nan 8.250 nan 0.000 0.455 97 L N 1.295 122.514 121.223 -0.008 0.000 2.217 97 L HA -0.053 4.302 4.340 0.025 0.000 0.211 97 L C 1.357 178.227 176.870 0.001 0.000 1.107 97 L CA 1.280 56.115 54.840 -0.008 0.000 0.783 97 L CB -0.028 42.022 42.059 -0.015 0.000 0.919 97 L HN 0.102 nan 8.230 nan 0.000 0.442 98 K N -0.956 119.450 120.400 0.011 0.000 2.478 98 K HA 0.067 4.402 4.320 0.025 0.000 0.205 98 K C 1.392 178.000 176.600 0.015 0.000 1.033 98 K CA -0.148 56.155 56.287 0.026 0.000 1.091 98 K CB 0.668 33.203 32.500 0.058 0.000 0.844 98 K HN 0.121 nan 8.250 nan 0.000 0.507 99 Q N 1.684 121.480 119.800 -0.007 0.000 2.084 99 Q HA -0.242 4.113 4.340 0.025 0.000 0.202 99 Q C 2.299 178.280 176.000 -0.033 0.000 0.978 99 Q CA 2.304 58.089 55.803 -0.030 0.000 0.844 99 Q CB 0.075 28.787 28.738 -0.044 0.000 0.898 99 Q HN 0.299 nan 8.270 nan 0.000 0.426 100 K N 0.443 120.828 120.400 -0.025 0.000 2.009 100 K HA -0.261 4.075 4.320 0.025 0.000 0.210 100 K C 1.783 178.373 176.600 -0.018 0.000 1.049 100 K CA 1.908 58.178 56.287 -0.028 0.000 0.929 100 K CB -1.129 31.359 32.500 -0.020 0.000 0.714 100 K HN 0.372 nan 8.250 nan 0.000 0.440 101 Q N -0.173 119.631 119.800 0.007 0.000 2.077 101 Q HA -0.017 4.338 4.340 0.025 0.000 0.206 101 Q C 2.524 178.543 176.000 0.032 0.000 0.989 101 Q CA 2.015 57.836 55.803 0.031 0.000 0.853 101 Q CB -0.501 28.271 28.738 0.057 0.000 0.907 101 Q HN 0.662 nan 8.270 nan 0.000 0.418 102 A N 0.997 123.830 122.820 0.022 0.000 1.883 102 A HA -0.250 4.085 4.320 0.025 0.000 0.217 102 A C 1.866 179.435 177.584 -0.025 0.000 1.186 102 A CA 1.806 53.847 52.037 0.006 0.000 0.624 102 A CB -0.617 18.367 19.000 -0.026 0.000 0.822 102 A HN 0.325 nan 8.150 nan 0.000 0.444 103 N N -0.080 118.591 118.700 -0.049 0.000 2.188 103 N HA -0.058 4.698 4.740 0.025 0.000 0.184 103 N C 1.679 177.136 175.510 -0.090 0.000 1.018 103 N CA 1.232 54.236 53.050 -0.077 0.000 0.858 103 N CB -0.442 37.990 38.487 -0.092 0.000 0.989 103 N HN 0.501 nan 8.380 nan 0.000 0.426 104 L N 0.232 121.410 121.223 -0.073 0.000 2.083 104 L HA -0.097 4.258 4.340 0.025 0.000 0.209 104 L C 2.284 179.145 176.870 -0.014 0.000 1.083 104 L CA 0.616 55.405 54.840 -0.085 0.000 0.752 104 L CB -0.353 41.687 42.059 -0.031 0.000 0.899 104 L HN -0.049 nan 8.230 nan 0.000 0.433 105 V N -0.396 119.536 119.914 0.031 0.000 2.343 105 V HA -0.280 3.855 4.120 0.025 0.000 0.247 105 V C 2.384 178.523 176.094 0.075 0.000 1.051 105 V CA 1.358 63.704 62.300 0.076 0.000 1.036 105 V CB -0.254 31.625 31.823 0.093 0.000 0.654 105 V HN 0.253 nan 8.190 nan 0.000 0.451 106 L N 0.678 121.922 121.223 0.036 0.000 2.083 106 L HA -0.155 4.200 4.340 0.025 0.000 0.209 106 L C 2.709 179.607 176.870 0.048 0.000 1.083 106 L CA 2.560 57.433 54.840 0.055 0.000 0.752 106 L CB -1.308 40.744 42.059 -0.012 0.000 0.899 106 L HN 0.443 nan 8.230 nan 0.000 0.433 107 K N -0.372 120.000 120.400 -0.047 0.000 2.103 107 K HA -0.048 4.287 4.320 0.025 0.000 0.204 107 K C 1.995 178.602 176.600 0.012 0.000 1.052 107 K CA 1.688 57.892 56.287 -0.139 0.000 0.945 107 K CB -0.991 31.246 32.500 -0.439 0.000 0.722 107 K HN 0.384 nan 8.250 nan 0.000 0.443 108 I N 0.295 120.943 120.570 0.130 0.000 2.179 108 I HA -0.210 3.975 4.170 0.025 0.000 0.242 108 I C 2.511 178.756 176.117 0.213 0.000 1.088 108 I CA 1.282 62.764 61.300 0.302 0.000 1.357 108 I CB -0.245 37.913 38.000 0.264 0.000 1.051 108 I HN 0.230 nan 8.210 nan 0.000 0.409 109 I N 0.719 121.385 120.570 0.160 0.000 2.118 109 I HA -0.319 3.867 4.170 0.025 0.000 0.241 109 I C 2.351 178.529 176.117 0.102 0.000 1.070 109 I CA 1.717 63.099 61.300 0.137 0.000 1.327 109 I CB -0.360 37.740 38.000 0.167 0.000 1.034 109 I HN 0.223 nan 8.210 nan 0.000 0.405 110 E N -0.120 120.138 120.200 0.096 0.000 2.268 110 E HA -0.257 4.108 4.350 0.025 0.000 0.195 110 E C 1.866 178.522 176.600 0.093 0.000 0.995 110 E CA 0.703 57.138 56.400 0.058 0.000 0.836 110 E CB 0.045 29.775 29.700 0.051 0.000 0.763 110 E HN 0.288 nan 8.360 nan 0.000 0.491 111 Q N -0.411 119.486 119.800 0.161 0.000 2.356 111 Q HA 0.072 4.427 4.340 0.025 0.000 0.205 111 Q C 1.328 177.426 176.000 0.165 0.000 0.901 111 Q CA 0.067 55.993 55.803 0.205 0.000 0.938 111 Q CB 0.184 29.163 28.738 0.401 0.000 1.081 111 Q HN 0.162 nan 8.270 nan 0.000 0.517 112 L N 0.863 122.173 121.223 0.145 0.000 2.013 112 L HA -0.144 4.211 4.340 0.025 0.000 0.212 112 L C -0.822 176.121 176.870 0.122 0.000 1.073 112 L CA 2.129 57.050 54.840 0.136 0.000 0.753 112 L CB -1.589 40.541 42.059 0.119 0.000 0.890 112 L HN 0.196 nan 8.230 nan 0.000 0.432 113 P HA -0.165 nan 4.420 nan 0.000 0.215 113 P C 1.903 179.258 177.300 0.092 0.000 1.157 113 P CA 2.062 65.209 63.100 0.079 0.000 0.874 113 P CB -0.137 31.596 31.700 0.056 0.000 0.790 114 S N -1.170 114.589 115.700 0.098 0.000 2.470 114 S HA 0.099 4.584 4.470 0.025 0.000 0.225 114 S C 2.022 176.694 174.600 0.120 0.000 1.006 114 S CA 0.637 58.895 58.200 0.097 0.000 0.934 114 S CB -1.130 62.122 63.200 0.086 0.000 0.778 114 S HN 0.098 nan 8.310 nan 0.000 0.517 115 A N 1.764 124.669 122.820 0.142 0.000 2.067 115 A HA 0.161 4.496 4.320 0.025 0.000 0.219 115 A C 2.281 180.053 177.584 0.314 0.000 1.158 115 A CA 1.605 53.752 52.037 0.182 0.000 0.661 115 A CB -1.155 17.952 19.000 0.177 0.000 0.801 115 A HN 0.743 nan 8.150 nan 0.000 0.452 116 K N -0.893 119.663 120.400 0.260 0.000 2.432 116 K HA 0.249 4.584 4.320 0.025 0.000 0.196 116 K C 1.718 178.472 176.600 0.257 0.000 1.038 116 K CA 1.681 58.124 56.287 0.260 0.000 0.986 116 K CB -1.152 31.424 32.500 0.126 0.000 0.782 116 K HN 0.806 nan 8.250 nan 0.000 0.485 117 E N 0.562 120.894 120.200 0.220 0.000 2.025 117 E HA 0.440 4.806 4.350 0.025 0.000 0.198 117 E C 1.690 178.445 176.600 0.258 0.000 0.955 117 E CA 0.653 57.159 56.400 0.178 0.000 0.862 117 E CB -1.110 28.656 29.700 0.109 0.000 0.837 117 E HN 0.857 nan 8.360 nan 0.000 0.488 118 S N 1.440 117.234 115.700 0.157 0.000 2.584 118 S HA 0.451 4.936 4.470 0.025 0.000 0.273 118 S C -1.588 172.970 174.600 -0.068 0.000 1.311 118 S CA -0.788 57.467 58.200 0.090 0.000 1.034 118 S CB 0.538 63.754 63.200 0.028 0.000 0.939 118 S HN 0.132 nan 8.310 nan 0.000 0.513 119 P HA 0.097 nan 4.420 nan 0.000 0.220 119 P C 1.246 178.349 177.300 -0.328 0.000 1.152 119 P CA 1.282 63.995 63.100 -0.645 0.000 0.812 119 P CB -0.158 31.335 31.700 -0.345 0.000 0.792 120 D N 0.318 120.613 120.400 -0.175 0.000 2.117 120 D HA -0.164 4.491 4.640 0.025 0.000 0.198 120 D C 2.181 178.382 176.300 -0.164 0.000 0.982 120 D CA 2.184 56.100 54.000 -0.139 0.000 0.828 120 D CB -1.225 39.523 40.800 -0.086 0.000 0.967 120 D HN 0.242 nan 8.370 nan 0.000 0.464 121 K N -0.326 119.995 120.400 -0.131 0.000 2.057 121 K HA 0.082 4.417 4.320 0.025 0.000 0.207 121 K C 1.991 178.475 176.600 -0.195 0.000 1.049 121 K CA 1.441 57.647 56.287 -0.134 0.000 0.931 121 K CB -1.138 31.340 32.500 -0.038 0.000 0.714 121 K HN 0.557 nan 8.250 nan 0.000 0.440 122 F N 0.866 120.615 119.950 -0.335 0.000 2.146 122 F HA 0.037 4.579 4.527 0.025 0.000 0.298 122 F C 2.052 177.642 175.800 -0.350 0.000 1.096 122 F CA 1.195 58.988 58.000 -0.345 0.000 1.275 122 F CB -0.066 38.612 39.000 -0.537 0.000 1.008 122 F HN 0.088 nan 8.300 nan 0.000 0.480 123 L N 0.183 121.216 121.223 -0.315 0.000 2.083 123 L HA -0.227 4.129 4.340 0.025 0.000 0.209 123 L C 2.487 179.086 176.870 -0.451 0.000 1.083 123 L CA 1.880 56.505 54.840 -0.358 0.000 0.752 123 L CB -0.706 41.226 42.059 -0.212 0.000 0.899 123 L HN 0.308 nan 8.230 nan 0.000 0.433 124 E N 0.035 119.951 120.200 -0.472 0.000 2.031 124 E HA -0.215 4.150 4.350 0.025 0.000 0.193 124 E C 2.190 178.111 176.600 -1.131 0.000 0.994 124 E CA 1.804 57.812 56.400 -0.654 0.000 0.800 124 E CB 0.039 29.402 29.700 -0.562 0.000 0.752 124 E HN 0.219 nan 8.360 nan 0.000 0.447 125 V N 0.810 120.073 119.914 -1.085 0.000 2.324 125 V HA -0.368 3.767 4.120 0.025 0.000 0.250 125 V C 2.586 178.304 176.094 -0.628 0.000 1.060 125 V CA 1.820 63.527 62.300 -0.988 0.000 1.042 125 V CB -0.600 30.906 31.823 -0.528 0.000 0.650 125 V HN 0.582 nan 8.190 nan 0.000 0.450 126 C N 0.668 119.573 119.300 -0.659 0.000 2.411 126 C HA -0.158 4.317 4.460 0.025 0.000 0.279 126 C C 3.070 177.883 174.990 -0.295 0.000 1.288 126 C CA 1.678 60.411 59.018 -0.475 0.000 1.764 126 C CB -1.471 25.938 27.740 -0.551 0.000 1.974 126 C HN 0.810 nan 8.230 nan 0.000 0.498 127 T N -2.496 111.853 114.554 -0.342 0.000 2.951 127 T HA -0.126 4.239 4.350 0.025 0.000 0.268 127 T C 1.460 176.171 174.700 0.017 0.000 1.073 127 T CA 0.962 62.959 62.100 -0.171 0.000 1.134 127 T CB -0.320 68.447 68.868 -0.168 0.000 0.884 127 T HN 0.586 nan 8.240 nan 0.000 0.479 128 W N 1.352 122.605 121.300 -0.079 0.000 2.425 128 W HA 0.180 4.855 4.660 0.025 0.000 0.277 128 W C 2.279 178.772 176.519 -0.043 0.000 1.231 128 W CA -0.716 56.597 57.345 -0.052 0.000 1.248 128 W CB -1.282 28.151 29.460 -0.046 0.000 1.117 128 W HN 0.186 nan 8.180 nan 0.000 0.568 129 V N 0.640 120.629 119.914 0.125 0.000 2.427 129 V HA -0.251 3.884 4.120 0.025 0.000 0.248 129 V C 1.978 178.100 176.094 0.046 0.000 1.051 129 V CA 2.096 64.434 62.300 0.064 0.000 1.048 129 V CB -0.813 31.007 31.823 -0.005 0.000 0.666 129 V HN -0.052 nan 8.190 nan 0.000 0.456 130 D N -0.071 120.342 120.400 0.021 0.000 2.123 130 D HA -0.197 4.458 4.640 0.025 0.000 0.196 130 D C 2.333 178.655 176.300 0.038 0.000 0.992 130 D CA 1.317 55.327 54.000 0.016 0.000 0.833 130 D CB -0.205 40.593 40.800 -0.002 0.000 0.954 130 D HN 0.522 nan 8.370 nan 0.000 0.455 131 Q N -0.163 119.676 119.800 0.065 0.000 2.119 131 Q HA -0.029 4.326 4.340 0.025 0.000 0.201 131 Q C 2.450 178.480 176.000 0.050 0.000 0.972 131 Q CA 0.591 56.431 55.803 0.061 0.000 0.847 131 Q CB 0.057 28.846 28.738 0.085 0.000 0.903 131 Q HN 0.333 nan 8.270 nan 0.000 0.433 132 I N 0.567 121.174 120.570 0.063 0.000 2.179 132 I HA -0.286 3.899 4.170 0.025 0.000 0.242 132 I C 2.356 178.502 176.117 0.047 0.000 1.088 132 I CA 1.049 62.383 61.300 0.056 0.000 1.357 132 I CB -0.335 37.710 38.000 0.074 0.000 1.051 132 I HN 0.168 nan 8.210 nan 0.000 0.409 133 A N 0.519 123.365 122.820 0.044 0.000 1.969 133 A HA -0.107 4.228 4.320 0.025 0.000 0.218 133 A C 2.498 180.096 177.584 0.023 0.000 1.169 133 A CA 1.658 53.715 52.037 0.033 0.000 0.635 133 A CB -0.690 18.328 19.000 0.029 0.000 0.810 133 A HN 0.439 nan 8.150 nan 0.000 0.445 134 A N -0.202 122.631 122.820 0.023 0.000 1.930 134 A HA 0.030 4.366 4.320 0.025 0.000 0.217 134 A C 2.051 179.643 177.584 0.013 0.000 1.175 134 A CA 1.386 53.433 52.037 0.016 0.000 0.627 134 A CB -0.521 18.489 19.000 0.016 0.000 0.815 134 A HN 0.465 nan 8.150 nan 0.000 0.443 135 L N -0.101 121.132 121.223 0.017 0.000 2.291 135 L HA -0.042 4.313 4.340 0.025 0.000 0.214 135 L C 0.607 177.484 176.870 0.011 0.000 1.120 135 L CA 0.090 54.938 54.840 0.012 0.000 0.799 135 L CB -0.560 41.508 42.059 0.014 0.000 0.925 135 L HN 0.263 nan 8.230 nan 0.000 0.446 136 N N -0.051 118.659 118.700 0.016 0.000 2.408 136 N HA 0.042 4.797 4.740 0.025 0.000 0.260 136 N C -0.205 175.307 175.510 0.002 0.000 1.242 136 N CA -0.264 52.793 53.050 0.012 0.000 0.959 136 N CB 0.382 38.882 38.487 0.021 0.000 1.201 136 N HN -0.078 nan 8.380 nan 0.000 0.511 137 D N -0.123 120.273 120.400 -0.006 0.000 2.767 137 D HA -0.024 4.631 4.640 0.025 0.000 0.231 137 D C -0.043 176.250 176.300 -0.012 0.000 1.105 137 D CA 0.285 54.278 54.000 -0.013 0.000 1.024 137 D CB -0.601 40.186 40.800 -0.022 0.000 1.123 137 D HN 0.182 nan 8.370 nan 0.000 0.470 138 S N 0.544 116.241 115.700 -0.005 0.000 2.531 138 S HA 0.110 4.596 4.470 0.025 0.000 0.279 138 S C 1.104 175.701 174.600 -0.006 0.000 1.305 138 S CA 0.043 58.242 58.200 -0.003 0.000 1.058 138 S CB 0.878 64.081 63.200 0.005 0.000 0.899 138 S HN 0.231 nan 8.310 nan 0.000 0.493 139 K N 1.611 122.006 120.400 -0.008 0.000 2.548 139 K HA 0.091 4.426 4.320 0.025 0.000 0.209 139 K C 0.671 177.268 176.600 -0.005 0.000 1.420 139 K CA 0.464 56.746 56.287 -0.009 0.000 0.985 139 K CB 0.665 33.156 32.500 -0.015 0.000 1.249 139 K HN 0.718 nan 8.250 nan 0.000 0.557 140 T N -0.994 113.558 114.554 -0.004 0.000 3.380 140 T HA 0.270 4.635 4.350 0.025 0.000 0.289 140 T C -0.114 174.591 174.700 0.008 0.000 1.012 140 T CA -0.551 61.549 62.100 0.000 0.000 0.944 140 T CB 0.113 68.979 68.868 -0.004 0.000 1.172 140 T HN -0.072 nan 8.240 nan 0.000 0.502 141 R N 1.335 121.841 120.500 0.010 0.000 2.389 141 R HA 0.371 4.727 4.340 0.025 0.000 0.295 141 R C 0.659 176.971 176.300 0.020 0.000 1.075 141 R CA -0.060 56.050 56.100 0.018 0.000 1.005 141 R CB 0.544 30.854 30.300 0.017 0.000 0.987 141 R HN 0.278 nan 8.270 nan 0.000 0.452 142 K N 1.315 121.732 120.400 0.028 0.000 2.312 142 K HA 0.119 4.454 4.320 0.025 0.000 0.206 142 K C -0.075 176.548 176.600 0.038 0.000 1.121 142 K CA 0.418 56.724 56.287 0.031 0.000 0.923 142 K CB 0.521 33.043 32.500 0.036 0.000 1.162 142 K HN 0.470 nan 8.250 nan 0.000 0.478 143 T N 2.779 117.364 114.554 0.051 0.000 2.729 143 T HA 0.173 4.538 4.350 0.025 0.000 0.296 143 T C 0.114 174.829 174.700 0.025 0.000 0.928 143 T CA -0.315 61.822 62.100 0.061 0.000 1.045 143 T CB 1.092 70.029 68.868 0.115 0.000 0.902 143 T HN 0.316 nan 8.240 nan 0.000 0.500 144 T N -1.056 113.496 114.554 -0.003 0.000 2.807 144 T HA 0.450 4.816 4.350 0.025 0.000 0.277 144 T C 1.733 176.383 174.700 -0.084 0.000 1.006 144 T CA -0.187 61.892 62.100 -0.035 0.000 1.006 144 T CB 1.167 70.021 68.868 -0.024 0.000 1.274 144 T HN 0.337 nan 8.240 nan 0.000 0.569 145 S N -0.781 114.856 115.700 -0.105 0.000 2.423 145 S HA 0.009 4.494 4.470 0.025 0.000 0.231 145 S C 2.138 176.668 174.600 -0.116 0.000 1.014 145 S CA 1.302 59.410 58.200 -0.153 0.000 0.965 145 S CB -1.313 61.787 63.200 -0.167 0.000 0.785 145 S HN 1.031 nan 8.310 nan 0.000 0.495 146 E N 1.655 121.810 120.200 -0.074 0.000 2.072 146 E HA -0.051 4.314 4.350 0.025 0.000 0.190 146 E C 2.043 178.621 176.600 -0.036 0.000 0.982 146 E CA 1.622 57.993 56.400 -0.049 0.000 0.803 146 E CB -1.972 27.710 29.700 -0.030 0.000 0.755 146 E HN 0.736 nan 8.360 nan 0.000 0.453 147 T N 0.642 115.177 114.554 -0.031 0.000 2.635 147 T HA -0.175 4.190 4.350 0.025 0.000 0.267 147 T C 2.193 176.887 174.700 -0.010 0.000 1.040 147 T CA 1.905 64.007 62.100 0.003 0.000 1.156 147 T CB -0.493 68.392 68.868 0.028 0.000 0.863 147 T HN 0.273 nan 8.240 nan 0.000 0.430 148 V N 1.427 121.257 119.914 -0.140 0.000 2.332 148 V HA -0.210 3.925 4.120 0.025 0.000 0.248 148 V C 2.620 178.685 176.094 -0.049 0.000 1.055 148 V CA 1.882 64.039 62.300 -0.238 0.000 1.038 148 V CB -0.670 30.929 31.823 -0.373 0.000 0.651 148 V HN 0.370 nan 8.190 nan 0.000 0.450 149 R N 0.180 120.646 120.500 -0.057 0.000 2.083 149 R HA -0.216 4.140 4.340 0.025 0.000 0.237 149 R C 2.327 178.629 176.300 0.003 0.000 1.137 149 R CA 1.843 57.924 56.100 -0.031 0.000 0.951 149 R CB -0.514 29.759 30.300 -0.045 0.000 0.851 149 R HN 0.501 nan 8.270 nan 0.000 0.434 150 A N 0.011 122.838 122.820 0.012 0.000 1.978 150 A HA -0.115 4.220 4.320 0.025 0.000 0.220 150 A C 2.225 179.842 177.584 0.054 0.000 1.170 150 A CA 1.623 53.677 52.037 0.029 0.000 0.636 150 A CB -0.374 18.644 19.000 0.030 0.000 0.810 150 A HN 0.252 nan 8.150 nan 0.000 0.448 151 V N 0.103 120.071 119.914 0.090 0.000 2.283 151 V HA -0.080 4.055 4.120 0.025 0.000 0.243 151 V C 1.299 177.456 176.094 0.104 0.000 1.039 151 V CA 0.832 63.208 62.300 0.126 0.000 1.016 151 V CB -0.688 31.288 31.823 0.255 0.000 0.650 151 V HN 0.510 nan 8.190 nan 0.000 0.449 152 L N 2.861 124.147 121.223 0.105 0.000 2.652 152 L HA 0.124 4.479 4.340 0.025 0.000 0.284 152 L C -0.832 176.069 176.870 0.051 0.000 1.204 152 L CA 0.559 55.449 54.840 0.084 0.000 1.105 152 L CB -0.796 41.299 42.059 0.060 0.000 1.393 152 L HN 0.334 nan 8.230 nan 0.000 0.452 153 D N 1.591 122.021 120.400 0.049 0.000 2.452 153 D HA 0.249 4.904 4.640 0.025 0.000 0.226 153 D C -0.333 175.985 176.300 0.031 0.000 1.366 153 D CA -0.020 54.000 54.000 0.033 0.000 0.986 153 D CB 1.677 42.493 40.800 0.027 0.000 1.420 153 D HN 0.350 nan 8.370 nan 0.000 0.583 154 S N 0.000 115.717 115.700 0.028 0.000 2.498 154 S HA 0.000 4.485 4.470 0.025 0.000 0.327 154 S CA 0.000 58.214 58.200 0.023 0.000 1.107 154 S CB 0.000 63.210 63.200 0.017 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517