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 3kqe_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.075 176.117 -0.070 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 4.958 124.837 119.914 -0.059 0.000 2.407 17 V HA 0.812 4.933 4.120 0.001 0.000 0.278 17 V C 0.958 177.018 176.094 -0.055 0.000 1.037 17 V CA 0.884 63.132 62.300 -0.088 0.000 0.900 17 V CB 0.698 32.492 31.823 -0.049 0.000 0.983 17 V HN 1.206 nan 8.190 nan 0.000 0.459 18 G N 4.025 112.783 108.800 -0.069 0.000 2.525 18 G HA2 0.317 4.277 3.960 0.001 0.000 0.248 18 G HA3 0.317 4.277 3.960 0.001 0.000 0.248 18 G C 0.594 175.473 174.900 -0.035 0.000 1.238 18 G CA -0.257 44.823 45.100 -0.034 0.000 0.926 18 G HN 2.374 nan 8.290 nan 0.000 0.574 19 G N -2.107 106.681 108.800 -0.020 0.000 2.598 19 G HA2 0.337 4.298 3.960 0.001 0.000 0.244 19 G HA3 0.337 4.298 3.960 0.001 0.000 0.244 19 G C -0.291 174.591 174.900 -0.030 0.000 1.302 19 G CA 1.142 46.228 45.100 -0.023 0.000 0.903 19 G HN 1.823 nan 8.290 nan 0.000 0.575 20 Q N -0.261 119.516 119.800 -0.038 0.000 2.456 20 Q HA 0.556 4.897 4.340 0.001 0.000 0.283 20 Q C -0.223 175.738 176.000 -0.065 0.000 1.084 20 Q CA -0.859 54.919 55.803 -0.043 0.000 0.801 20 Q CB 1.680 30.398 28.738 -0.034 0.000 1.434 20 Q HN 0.805 nan 8.270 nan 0.000 0.419 21 E N 0.235 120.396 120.200 -0.066 0.000 2.398 21 E HA 0.109 4.460 4.350 0.001 0.000 0.263 21 E C -0.641 175.898 176.600 -0.101 0.000 1.046 21 E CA -0.127 56.219 56.400 -0.089 0.000 0.908 21 E CB 0.706 30.364 29.700 -0.070 0.000 0.963 21 E HN 0.465 nan 8.360 nan 0.000 0.431 22 c N 5.426 123.942 118.600 -0.140 0.000 2.555 22 c HA 0.166 4.737 4.570 0.001 0.000 0.385 22 c C 0.394 174.409 174.090 -0.125 0.000 1.296 22 c CA -0.716 55.523 56.329 -0.149 0.000 1.757 22 c CB -0.720 41.668 42.510 -0.202 0.000 2.445 22 c HN 0.507 nan 8.230 nan 0.000 0.571 23 K N 1.811 122.147 120.400 -0.107 0.000 2.102 23 K HA 0.171 4.492 4.320 0.001 0.000 0.244 23 K C 0.021 176.559 176.600 -0.103 0.000 1.021 23 K CA -0.480 55.755 56.287 -0.087 0.000 0.913 23 K CB 0.375 32.836 32.500 -0.066 0.000 1.062 23 K HN 0.605 nan 8.250 nan 0.000 0.485 24 D N 0.282 120.632 120.400 -0.082 0.000 2.570 24 D HA 0.038 4.679 4.640 0.001 0.000 0.243 24 D C 0.986 177.219 176.300 -0.112 0.000 1.171 24 D CA 1.948 55.896 54.000 -0.086 0.000 0.879 24 D CB -0.097 40.668 40.800 -0.059 0.000 1.143 24 D HN 0.670 nan 8.370 nan 0.000 0.511 25 G N 3.443 112.152 108.800 -0.150 0.000 2.162 25 G HA2 -0.349 3.611 3.960 0.001 0.000 0.260 25 G HA3 -0.349 3.611 3.960 0.001 0.000 0.260 25 G C 0.985 175.714 174.900 -0.286 0.000 0.976 25 G CA 0.575 45.556 45.100 -0.199 0.000 0.655 25 G HN 0.605 nan 8.290 nan 0.000 0.533 26 E N -1.092 118.939 120.200 -0.281 0.000 2.230 26 E HA 0.090 4.441 4.350 0.001 0.000 0.192 26 E C 0.908 177.185 176.600 -0.539 0.000 0.987 26 E CA 1.094 57.300 56.400 -0.323 0.000 0.841 26 E CB 0.138 29.716 29.700 -0.203 0.000 0.783 26 E HN 0.534 nan 8.360 nan 0.000 0.481 27 c N 1.821 120.059 118.600 -0.602 0.000 3.163 27 c HA 0.232 4.802 4.570 0.001 0.000 0.228 27 c C -1.513 171.996 174.090 -0.967 0.000 1.593 27 c CA -1.099 54.747 56.329 -0.805 0.000 1.489 27 c CB -0.012 42.262 42.510 -0.394 0.000 2.294 27 c HN 0.290 nan 8.230 nan 0.000 0.508 28 P HA -0.087 nan 4.420 nan 0.000 0.223 28 P C 0.887 177.906 177.300 -0.468 0.000 1.151 28 P CA 1.252 63.921 63.100 -0.717 0.000 0.787 28 P CB -0.016 31.317 31.700 -0.612 0.000 0.788 29 W N -0.191 121.066 121.300 -0.072 0.000 3.047 29 W HA 0.297 4.958 4.660 0.001 0.000 0.250 29 W C 0.758 177.281 176.519 0.008 0.000 1.314 29 W CA -0.587 56.737 57.345 -0.036 0.000 1.540 29 W CB -1.663 27.773 29.460 -0.040 0.000 1.127 29 W HN -0.088 nan 8.180 nan 0.000 0.679 30 Q N 2.373 122.193 119.800 0.034 0.000 2.313 30 Q HA 0.457 4.797 4.340 0.001 0.000 0.266 30 Q C -0.366 175.706 176.000 0.119 0.000 0.989 30 Q CA 0.266 56.132 55.803 0.105 0.000 0.890 30 Q CB 0.951 29.712 28.738 0.038 0.000 1.200 30 Q HN 0.235 nan 8.270 nan 0.000 0.396 31 A N 3.899 126.800 122.820 0.134 0.000 2.356 31 A HA 0.777 5.098 4.320 0.001 0.000 0.323 31 A C -1.780 175.849 177.584 0.076 0.000 1.119 31 A CA -0.746 51.348 52.037 0.094 0.000 0.790 31 A CB 1.323 20.373 19.000 0.082 0.000 1.273 31 A HN 0.692 nan 8.150 nan 0.000 0.452 32 L N 1.701 122.921 121.223 -0.005 0.000 2.406 32 L HA 0.560 4.901 4.340 0.001 0.000 0.272 32 L C -1.247 175.504 176.870 -0.199 0.000 0.980 32 L CA -0.248 54.516 54.840 -0.127 0.000 0.831 32 L CB 1.455 43.334 42.059 -0.300 0.000 1.253 32 L HN 0.630 nan 8.230 nan 0.000 0.406 33 L N 6.432 127.422 121.223 -0.387 0.000 2.319 33 L HA 0.463 4.804 4.340 0.001 0.000 0.280 33 L C -0.059 176.426 176.870 -0.640 0.000 1.099 33 L CA -0.412 54.080 54.840 -0.580 0.000 0.828 33 L CB 0.739 42.089 42.059 -1.181 0.000 1.150 33 L HN 0.631 nan 8.230 nan 0.000 0.442 34 I N 0.412 120.912 120.570 -0.117 0.000 2.474 34 I HA 0.491 4.662 4.170 0.001 0.000 0.294 34 I C -0.235 176.140 176.117 0.430 0.000 1.005 34 I CA -0.916 60.454 61.300 0.115 0.000 1.113 34 I CB 1.744 39.766 38.000 0.037 0.000 1.289 34 I HN 0.541 nan 8.210 nan 0.000 0.436 35 N N 3.704 122.682 118.700 0.463 0.000 2.366 35 N HA 0.150 4.891 4.740 0.001 0.000 0.277 35 N C 0.415 176.026 175.510 0.168 0.000 1.275 35 N CA -0.328 52.907 53.050 0.309 0.000 0.964 35 N CB 0.219 38.772 38.487 0.111 0.000 1.167 35 N HN 0.724 nan 8.380 nan 0.000 0.568 36 E N -0.507 119.754 120.200 0.102 0.000 2.118 36 E HA -0.215 4.136 4.350 0.001 0.000 0.195 36 E C 0.761 177.391 176.600 0.049 0.000 0.992 36 E CA 1.487 57.924 56.400 0.061 0.000 0.804 36 E CB -0.214 29.508 29.700 0.036 0.000 0.741 36 E HN 0.672 nan 8.360 nan 0.000 0.458 37 E N 0.393 120.623 120.200 0.049 0.000 2.511 37 E HA -0.047 4.303 4.350 0.001 0.000 0.196 37 E C 0.184 176.810 176.600 0.043 0.000 1.066 37 E CA 0.013 56.437 56.400 0.039 0.000 0.871 37 E CB -0.052 29.669 29.700 0.035 0.000 0.863 37 E HN 0.160 nan 8.360 nan 0.000 0.520 38 N N 1.234 119.968 118.700 0.057 0.000 2.782 38 N HA -0.194 4.546 4.740 0.001 0.000 0.251 38 N C -1.480 174.050 175.510 0.034 0.000 1.101 38 N CA 0.937 54.013 53.050 0.043 0.000 0.764 38 N CB -0.772 37.727 38.487 0.019 0.000 1.122 38 N HN 0.320 nan 8.380 nan 0.000 0.561 39 E N -0.735 119.506 120.200 0.069 0.000 2.191 39 E HA 0.538 4.889 4.350 0.001 0.000 0.278 39 E C 0.746 177.404 176.600 0.096 0.000 0.972 39 E CA -0.561 55.875 56.400 0.060 0.000 0.804 39 E CB 1.091 30.835 29.700 0.072 0.000 1.110 39 E HN 0.298 nan 8.360 nan 0.000 0.394 40 G N 1.643 110.435 108.800 -0.013 0.000 2.398 40 G HA2 0.220 4.180 3.960 0.001 0.000 0.246 40 G HA3 0.220 4.180 3.960 0.001 0.000 0.246 40 G C -0.085 174.842 174.900 0.044 0.000 1.289 40 G CA -0.273 44.769 45.100 -0.097 0.000 0.869 40 G HN 0.674 nan 8.290 nan 0.000 0.543 41 F N -0.726 119.199 119.950 -0.042 0.000 2.784 41 F HA 0.527 5.054 4.527 0.001 0.000 0.316 41 F C 0.447 176.232 175.800 -0.026 0.000 1.026 41 F CA -1.138 56.847 58.000 -0.025 0.000 1.188 41 F CB 0.282 39.261 39.000 -0.036 0.000 0.999 41 F HN 0.501 nan 8.300 nan 0.000 0.605 42 c N 0.889 119.201 118.600 -0.479 0.000 3.241 42 c HA 0.828 5.398 4.570 0.001 0.000 0.312 42 c C 0.713 174.643 174.090 -0.266 0.000 1.350 42 c CA -0.464 55.692 56.329 -0.289 0.000 1.415 42 c CB 1.184 43.501 42.510 -0.323 0.000 1.770 42 c HN 0.701 nan 8.230 nan 0.000 0.466 43 G N -0.036 108.704 108.800 -0.100 0.000 2.531 43 G HA2 0.784 4.745 3.960 0.001 0.000 0.313 43 G HA3 0.784 4.745 3.960 0.001 0.000 0.313 43 G C -0.393 174.489 174.900 -0.030 0.000 1.238 43 G CA 0.104 45.194 45.100 -0.016 0.000 0.994 43 G HN 1.320 nan 8.290 nan 0.000 0.493 44 G N -1.939 106.886 108.800 0.041 0.000 2.646 44 G HA2 0.550 4.511 3.960 0.001 0.000 0.291 44 G HA3 0.550 4.511 3.960 0.001 0.000 0.291 44 G C -1.188 173.789 174.900 0.129 0.000 1.445 44 G CA -0.426 44.715 45.100 0.069 0.000 0.814 44 G HN 0.671 nan 8.290 nan 0.000 0.495 45 T N 1.092 115.736 114.554 0.151 0.000 2.797 45 T HA 0.497 4.847 4.350 0.001 0.000 0.279 45 T C 0.321 175.136 174.700 0.192 0.000 0.991 45 T CA -0.254 61.961 62.100 0.192 0.000 0.979 45 T CB 1.384 70.360 68.868 0.180 0.000 0.943 45 T HN 0.415 nan 8.240 nan 0.000 0.444 46 I N 3.797 124.498 120.570 0.217 0.000 2.452 46 I HA 0.116 4.287 4.170 0.001 0.000 0.287 46 I C 0.997 177.235 176.117 0.202 0.000 1.079 46 I CA -0.061 61.364 61.300 0.207 0.000 1.387 46 I CB 0.596 38.722 38.000 0.210 0.000 1.404 46 I HN 0.596 nan 8.210 nan 0.000 0.522 47 L N 4.996 126.349 121.223 0.218 0.000 2.388 47 L HA 0.155 4.496 4.340 0.001 0.000 0.209 47 L C 0.801 177.809 176.870 0.229 0.000 1.061 47 L CA 0.330 55.290 54.840 0.201 0.000 0.834 47 L CB -0.075 42.114 42.059 0.216 0.000 1.029 47 L HN 0.796 nan 8.230 nan 0.000 0.473 48 S N -2.042 113.850 115.700 0.320 0.000 2.703 48 S HA 0.109 4.580 4.470 0.001 0.000 0.273 48 S C 0.348 175.188 174.600 0.401 0.000 1.178 48 S CA -0.454 57.985 58.200 0.398 0.000 0.838 48 S CB 1.187 64.618 63.200 0.384 0.000 1.178 48 S HN 0.251 nan 8.310 nan 0.000 0.494 49 E N 0.047 120.391 120.200 0.241 0.000 2.204 49 E HA -0.071 4.280 4.350 0.001 0.000 0.195 49 E C 0.479 176.849 176.600 -0.385 0.000 0.990 49 E CA 1.246 57.483 56.400 -0.272 0.000 0.821 49 E CB -0.481 28.867 29.700 -0.585 0.000 0.750 49 E HN 0.560 nan 8.360 nan 0.000 0.477 50 F N -0.619 119.275 119.950 -0.094 0.000 2.704 50 F HA 0.283 4.810 4.527 0.001 0.000 0.304 50 F C -0.137 175.345 175.800 -0.529 0.000 1.094 50 F CA -0.273 57.526 58.000 -0.336 0.000 1.275 50 F CB 0.603 39.317 39.000 -0.476 0.000 1.073 50 F HN -0.138 nan 8.300 nan 0.000 0.586 51 Y N 0.716 121.136 120.300 0.199 0.000 2.376 51 Y HA 0.558 5.109 4.550 0.001 0.000 0.340 51 Y C -0.198 175.784 175.900 0.135 0.000 0.965 51 Y CA -1.598 56.597 58.100 0.157 0.000 1.078 51 Y CB 1.369 39.918 38.460 0.148 0.000 1.193 51 Y HN -0.329 nan 8.280 nan 0.000 0.452 52 I N 4.421 125.161 120.570 0.284 0.000 2.474 52 I HA 0.314 4.485 4.170 0.001 0.000 0.294 52 I C -0.879 175.373 176.117 0.226 0.000 1.005 52 I CA -1.019 60.409 61.300 0.214 0.000 1.113 52 I CB 1.672 39.768 38.000 0.159 0.000 1.289 52 I HN 0.434 nan 8.210 nan 0.000 0.436 53 L N 5.318 126.656 121.223 0.193 0.000 2.295 53 L HA 0.716 5.057 4.340 0.001 0.000 0.285 53 L C -0.026 176.919 176.870 0.125 0.000 1.035 53 L CA 0.620 55.567 54.840 0.177 0.000 0.806 53 L CB 1.558 43.724 42.059 0.178 0.000 1.214 53 L HN 0.802 nan 8.230 nan 0.000 0.426 54 T N 2.942 117.549 114.554 0.089 0.000 2.681 54 T HA 0.827 5.178 4.350 0.001 0.000 0.296 54 T C -1.234 173.437 174.700 -0.049 0.000 1.157 54 T CA -0.059 62.048 62.100 0.012 0.000 1.025 54 T CB 1.251 70.104 68.868 -0.025 0.000 1.441 54 T HN 0.843 nan 8.240 nan 0.000 0.504 55 A N 0.522 123.261 122.820 -0.136 0.000 2.327 55 A HA 0.726 5.047 4.320 0.001 0.000 0.283 55 A C 1.443 178.830 177.584 -0.329 0.000 1.127 55 A CA 0.249 52.154 52.037 -0.219 0.000 0.810 55 A CB 0.314 19.166 19.000 -0.245 0.000 1.066 55 A HN 1.138 nan 8.150 nan 0.000 0.492 56 A N 1.092 123.653 122.820 -0.432 0.000 1.933 56 A HA -0.153 4.168 4.320 0.001 0.000 0.218 56 A C 1.858 179.105 177.584 -0.562 0.000 1.175 56 A CA 1.812 53.539 52.037 -0.517 0.000 0.628 56 A CB -1.079 17.486 19.000 -0.725 0.000 0.814 56 A HN 1.119 nan 8.150 nan 0.000 0.444 57 H N -1.251 117.361 119.070 -0.763 0.000 2.457 57 H HA -0.147 4.410 4.556 0.001 0.000 0.297 57 H C 1.935 177.283 175.328 0.034 0.000 1.092 57 H CA 1.613 57.472 56.048 -0.315 0.000 1.309 57 H CB -0.889 28.691 29.762 -0.304 0.000 1.382 57 H HN 0.412 nan 8.280 nan 0.000 0.535 58 c N 1.304 119.573 118.600 -0.551 0.000 2.422 58 c HA -0.056 4.514 4.570 0.001 0.000 0.279 58 c C 3.022 177.054 174.090 -0.096 0.000 1.305 58 c CA 0.565 56.725 56.329 -0.280 0.000 1.757 58 c CB -1.058 41.256 42.510 -0.327 0.000 1.962 58 c HN 0.523 nan 8.230 nan 0.000 0.499 59 L N -1.364 119.782 121.223 -0.128 0.000 2.549 59 L HA -0.089 4.252 4.340 0.001 0.000 0.229 59 L C 0.629 177.399 176.870 -0.166 0.000 1.158 59 L CA 0.917 55.687 54.840 -0.118 0.000 0.842 59 L CB -0.557 41.442 42.059 -0.100 0.000 0.952 59 L HN 0.408 nan 8.230 nan 0.000 0.452 60 Y N 0.930 121.224 120.300 -0.009 0.000 2.928 60 Y HA 0.418 4.969 4.550 0.001 0.000 0.390 60 Y C 1.232 177.103 175.900 -0.049 0.000 1.101 60 Y CA -0.959 57.150 58.100 0.014 0.000 1.777 60 Y CB -0.575 37.928 38.460 0.071 0.000 1.720 60 Y HN 0.033 nan 8.280 nan 0.000 0.484 61 A N 0.759 123.311 122.820 -0.445 0.000 2.616 61 A HA 0.138 4.458 4.320 0.001 0.000 0.234 61 A C 1.695 179.253 177.584 -0.044 0.000 1.024 61 A CA 0.898 52.723 52.037 -0.354 0.000 0.758 61 A CB 0.098 18.686 19.000 -0.687 0.000 0.939 61 A HN 0.731 nan 8.150 nan 0.000 0.510 62 K N 2.436 122.831 120.400 -0.008 0.000 2.001 62 K HA -0.021 4.300 4.320 0.001 0.000 0.208 62 K C 1.286 177.928 176.600 0.069 0.000 1.048 62 K CA 1.944 58.249 56.287 0.030 0.000 0.932 62 K CB -0.120 32.386 32.500 0.009 0.000 0.715 62 K HN 0.884 nan 8.250 nan 0.000 0.437 63 R N -0.610 119.939 120.500 0.081 0.000 2.621 63 R HA 0.596 4.937 4.340 0.001 0.000 0.292 63 R C -1.536 174.879 176.300 0.191 0.000 0.969 63 R CA -0.875 55.258 56.100 0.055 0.000 0.887 63 R CB 1.201 31.504 30.300 0.006 0.000 1.180 63 R HN 0.453 nan 8.270 nan 0.000 0.450 64 F N 0.453 120.457 119.950 0.090 0.000 2.631 64 F HA 0.600 5.127 4.527 0.001 0.000 0.308 64 F C -1.359 174.508 175.800 0.112 0.000 1.097 64 F CA -1.088 57.014 58.000 0.170 0.000 0.952 64 F CB 1.386 40.617 39.000 0.385 0.000 1.307 64 F HN 0.270 nan 8.300 nan 0.000 0.450 65 K N 1.135 121.694 120.400 0.265 0.000 2.280 65 K HA 0.832 5.153 4.320 0.001 0.000 0.234 65 K C -1.626 175.105 176.600 0.217 0.000 1.028 65 K CA -1.358 55.016 56.287 0.145 0.000 0.882 65 K CB 2.541 35.087 32.500 0.077 0.000 1.194 65 K HN 0.526 nan 8.250 nan 0.000 0.458 66 V N 1.797 121.803 119.914 0.152 0.000 2.378 66 V HA 0.336 4.457 4.120 0.001 0.000 0.288 66 V C -0.456 175.699 176.094 0.101 0.000 1.016 66 V CA -0.750 61.625 62.300 0.126 0.000 0.840 66 V CB 1.243 33.147 31.823 0.135 0.000 0.994 66 V HN 0.576 nan 8.190 nan 0.000 0.431 67 R N 3.754 124.276 120.500 0.036 0.000 2.297 67 R HA 0.732 5.073 4.340 0.001 0.000 0.308 67 R C -0.615 175.706 176.300 0.036 0.000 1.029 67 R CA -0.313 55.802 56.100 0.025 0.000 0.929 67 R CB 1.590 31.858 30.300 -0.054 0.000 1.046 67 R HN 0.676 nan 8.270 nan 0.000 0.461 68 V N 0.921 120.876 119.914 0.069 0.000 3.046 68 V HA 0.734 4.855 4.120 0.001 0.000 0.316 68 V C 0.745 176.874 176.094 0.059 0.000 1.104 68 V CA -0.082 62.255 62.300 0.063 0.000 1.006 68 V CB 1.511 33.362 31.823 0.048 0.000 1.058 68 V HN 0.937 nan 8.190 nan 0.000 0.440 69 G N 1.101 109.929 108.800 0.048 0.000 2.180 69 G HA2 -0.259 3.702 3.960 0.001 0.000 0.263 69 G HA3 -0.259 3.702 3.960 0.001 0.000 0.263 69 G C -0.052 174.874 174.900 0.044 0.000 0.989 69 G CA 0.819 45.937 45.100 0.030 0.000 0.692 69 G HN 1.298 nan 8.290 nan 0.000 0.526 70 D N -0.957 119.493 120.400 0.082 0.000 2.210 70 D HA 0.591 5.232 4.640 0.001 0.000 0.249 70 D C 1.367 177.830 176.300 0.272 0.000 1.078 70 D CA -0.662 53.411 54.000 0.122 0.000 0.875 70 D CB 0.517 41.338 40.800 0.035 0.000 1.175 70 D HN 0.169 nan 8.370 nan 0.000 0.440 71 R N 2.047 122.677 120.500 0.217 0.000 2.492 71 R HA 0.130 4.471 4.340 0.001 0.000 0.219 71 R C -0.275 176.153 176.300 0.213 0.000 0.886 71 R CA -0.185 56.011 56.100 0.160 0.000 1.003 71 R CB 0.423 30.736 30.300 0.021 0.000 1.345 71 R HN 0.384 nan 8.270 nan 0.000 0.631 72 N N 0.323 119.148 118.700 0.209 0.000 2.533 72 N HA -0.005 4.736 4.740 0.001 0.000 0.289 72 N C 0.357 175.938 175.510 0.119 0.000 1.103 72 N CA -0.103 53.048 53.050 0.168 0.000 0.877 72 N CB 1.775 40.309 38.487 0.078 0.000 1.419 72 N HN -0.041 nan 8.380 nan 0.000 0.517 73 T N 0.041 114.659 114.554 0.107 0.000 2.915 73 T HA -0.057 4.294 4.350 0.001 0.000 0.269 73 T C 0.933 175.637 174.700 0.007 0.000 1.071 73 T CA 0.971 63.068 62.100 -0.005 0.000 1.132 73 T CB -0.079 68.746 68.868 -0.072 0.000 0.878 73 T HN 0.456 nan 8.240 nan 0.000 0.479 74 E N 1.137 121.354 120.200 0.029 0.000 2.150 74 E HA 0.016 4.366 4.350 0.001 0.000 0.193 74 E C 0.628 177.237 176.600 0.015 0.000 0.985 74 E CA 0.785 57.197 56.400 0.021 0.000 0.814 74 E CB 0.002 29.718 29.700 0.027 0.000 0.752 74 E HN 0.591 nan 8.360 nan 0.000 0.466 75 Q N 1.085 120.896 119.800 0.018 0.000 2.333 75 Q HA 0.184 4.525 4.340 0.001 0.000 0.265 75 Q C -0.351 175.655 176.000 0.010 0.000 0.989 75 Q CA -0.305 55.505 55.803 0.013 0.000 0.842 75 Q CB 1.843 30.590 28.738 0.014 0.000 1.262 75 Q HN 0.008 nan 8.270 nan 0.000 0.451 76 E N 2.549 122.751 120.200 0.004 0.000 2.159 76 E HA -0.022 4.329 4.350 0.001 0.000 0.272 76 E C 0.196 176.797 176.600 0.002 0.000 1.138 76 E CA 0.290 56.690 56.400 0.000 0.000 0.915 76 E CB 0.460 30.157 29.700 -0.004 0.000 1.028 76 E HN 0.522 nan 8.360 nan 0.000 0.423 77 E N 1.944 122.147 120.200 0.005 0.000 2.208 77 E HA -0.081 4.270 4.350 0.001 0.000 0.193 77 E C 1.230 177.830 176.600 0.001 0.000 0.988 77 E CA 0.655 57.058 56.400 0.005 0.000 0.828 77 E CB 0.166 29.872 29.700 0.009 0.000 0.763 77 E HN 0.889 nan 8.360 nan 0.000 0.478 78 G N 0.006 108.805 108.800 -0.000 0.000 2.420 78 G HA2 -0.327 3.634 3.960 0.001 0.000 0.221 78 G HA3 -0.327 3.634 3.960 0.001 0.000 0.221 78 G C 1.137 176.036 174.900 -0.001 0.000 1.117 78 G CA 0.100 45.198 45.100 -0.003 0.000 0.657 78 G HN 0.466 nan 8.290 nan 0.000 0.512 79 G N 0.789 109.591 108.800 0.003 0.000 2.650 79 G HA2 0.342 4.303 3.960 0.001 0.000 0.214 79 G HA3 0.342 4.303 3.960 0.001 0.000 0.214 79 G C 0.537 175.447 174.900 0.016 0.000 1.136 79 G CA 0.940 46.045 45.100 0.007 0.000 0.789 79 G HN 0.597 nan 8.290 nan 0.000 0.536 80 E N 0.243 120.452 120.200 0.015 0.000 2.373 80 E HA 0.501 4.852 4.350 0.001 0.000 0.267 80 E C -0.130 176.484 176.600 0.023 0.000 1.032 80 E CA -0.126 56.287 56.400 0.022 0.000 0.889 80 E CB 1.185 30.892 29.700 0.010 0.000 0.984 80 E HN 0.208 nan 8.360 nan 0.000 0.425 81 A N 2.543 125.395 122.820 0.052 0.000 2.449 81 A HA 0.503 4.823 4.320 0.001 0.000 0.302 81 A C -1.061 176.577 177.584 0.091 0.000 1.048 81 A CA -0.680 51.387 52.037 0.049 0.000 0.708 81 A CB 1.432 20.497 19.000 0.107 0.000 1.274 81 A HN 0.360 nan 8.150 nan 0.000 0.410 82 V N 3.632 123.533 119.914 -0.020 0.000 2.427 82 V HA 0.438 4.559 4.120 0.001 0.000 0.286 82 V C -0.357 175.651 176.094 -0.144 0.000 1.034 82 V CA -0.357 61.940 62.300 -0.005 0.000 0.893 82 V CB 1.206 33.014 31.823 -0.025 0.000 0.982 82 V HN 0.890 nan 8.190 nan 0.000 0.452 83 H N 2.889 121.949 119.070 -0.017 0.000 2.600 83 H HA 0.465 5.021 4.556 0.001 0.000 0.357 83 H C -0.660 174.658 175.328 -0.017 0.000 1.106 83 H CA -0.596 55.438 56.048 -0.023 0.000 1.193 83 H CB 2.530 32.276 29.762 -0.027 0.000 1.594 83 H HN 0.654 nan 8.280 nan 0.000 0.526 84 E N 1.537 121.766 120.200 0.048 0.000 2.313 84 E HA 0.264 4.615 4.350 0.001 0.000 0.272 84 E C -0.531 176.071 176.600 0.003 0.000 1.038 84 E CA -0.749 55.651 56.400 -0.001 0.000 0.863 84 E CB 1.682 31.364 29.700 -0.031 0.000 1.060 84 E HN 0.193 nan 8.360 nan 0.000 0.402 85 V N 3.084 122.956 119.914 -0.071 0.000 2.432 85 V HA 0.033 4.154 4.120 0.001 0.000 0.275 85 V C 1.045 177.093 176.094 -0.077 0.000 1.043 85 V CA 0.078 62.328 62.300 -0.083 0.000 0.925 85 V CB 1.263 32.965 31.823 -0.201 0.000 0.985 85 V HN 0.826 nan 8.190 nan 0.000 0.466 86 E N 3.701 123.877 120.200 -0.041 0.000 2.045 86 E HA 0.057 4.407 4.350 0.001 0.000 0.190 86 E C -0.050 176.524 176.600 -0.042 0.000 0.968 86 E CA 0.705 57.080 56.400 -0.042 0.000 0.813 86 E CB 0.632 30.308 29.700 -0.040 0.000 0.780 86 E HN 0.541 nan 8.360 nan 0.000 0.455 87 V N 1.739 121.640 119.914 -0.023 0.000 2.540 87 V HA 0.311 4.432 4.120 0.001 0.000 0.302 87 V C -0.555 175.560 176.094 0.036 0.000 1.035 87 V CA -0.874 61.427 62.300 0.002 0.000 0.873 87 V CB 1.851 33.682 31.823 0.015 0.000 0.992 87 V HN -0.022 nan 8.190 nan 0.000 0.428 88 V N 5.927 125.865 119.914 0.041 0.000 2.328 88 V HA 0.466 4.586 4.120 0.001 0.000 0.278 88 V C -0.219 175.935 176.094 0.100 0.000 1.021 88 V CA -0.220 62.135 62.300 0.092 0.000 0.838 88 V CB 1.308 33.184 31.823 0.089 0.000 0.999 88 V HN 0.729 nan 8.190 nan 0.000 0.447 89 I N 5.251 125.902 120.570 0.135 0.000 2.361 89 I HA 0.393 4.564 4.170 0.001 0.000 0.282 89 I C 0.253 176.546 176.117 0.292 0.000 1.075 89 I CA -0.062 61.314 61.300 0.127 0.000 1.205 89 I CB 0.547 38.541 38.000 -0.010 0.000 1.406 89 I HN 0.464 nan 8.210 nan 0.000 0.481 90 K N 4.527 125.087 120.400 0.267 0.000 2.130 90 K HA 0.252 4.573 4.320 0.001 0.000 0.268 90 K C -0.134 176.700 176.600 0.391 0.000 0.983 90 K CA -0.687 55.773 56.287 0.290 0.000 0.893 90 K CB 0.831 33.427 32.500 0.160 0.000 1.066 90 K HN 0.463 nan 8.250 nan 0.000 0.450 91 H N 4.668 123.873 119.070 0.225 0.000 2.955 91 H HA -0.033 4.524 4.556 0.001 0.000 0.290 91 H C 0.755 176.155 175.328 0.120 0.000 1.047 91 H CA 0.293 56.402 56.048 0.101 0.000 1.484 91 H CB 0.773 30.325 29.762 -0.351 0.000 1.501 91 H HN 0.739 nan 8.280 nan 0.000 0.521 92 N N 5.115 123.850 118.700 0.059 0.000 2.272 92 N HA -0.190 4.551 4.740 0.001 0.000 0.185 92 N C 1.008 176.560 175.510 0.070 0.000 1.014 92 N CA 1.010 54.102 53.050 0.069 0.000 0.870 92 N CB -0.193 38.296 38.487 0.003 0.000 0.975 92 N HN 0.554 nan 8.380 nan 0.000 0.433 93 R N -1.040 119.510 120.500 0.084 0.000 2.313 93 R HA 0.103 4.444 4.340 0.001 0.000 0.199 93 R C -0.054 176.248 176.300 0.003 0.000 0.958 93 R CA -0.341 55.635 56.100 -0.207 0.000 1.047 93 R CB -0.284 29.346 30.300 -1.115 0.000 0.955 93 R HN 0.204 nan 8.270 nan 0.000 0.481 94 F N 1.598 121.602 119.950 0.091 0.000 2.484 94 F HA 0.119 4.647 4.527 0.001 0.000 0.360 94 F C 0.200 176.035 175.800 0.058 0.000 1.101 94 F CA 0.367 58.432 58.000 0.107 0.000 1.251 94 F CB 1.090 40.137 39.000 0.078 0.000 1.132 94 F HN -0.273 nan 8.300 nan 0.000 0.570 95 T N 5.264 119.064 114.554 -1.258 0.000 2.993 95 T HA 0.236 4.587 4.350 0.001 0.000 0.312 95 T C 0.375 174.343 174.700 -1.220 0.000 1.115 95 T CA -0.529 60.996 62.100 -0.958 0.000 1.027 95 T CB 1.291 69.933 68.868 -0.377 0.000 1.116 95 T HN 0.822 nan 8.240 nan 0.000 0.464 96 K N 2.470 122.385 120.400 -0.807 0.000 2.360 96 K HA -0.025 4.296 4.320 0.001 0.000 0.201 96 K C 0.980 177.487 176.600 -0.157 0.000 1.046 96 K CA 1.010 57.051 56.287 -0.410 0.000 0.945 96 K CB 0.135 32.502 32.500 -0.221 0.000 0.750 96 K HN 0.466 nan 8.250 nan 0.000 0.464 97 E N 1.233 121.306 120.200 -0.211 0.000 2.152 97 E HA -0.115 4.236 4.350 0.001 0.000 0.192 97 E C 1.919 178.453 176.600 -0.111 0.000 0.983 97 E CA 1.940 58.264 56.400 -0.128 0.000 0.818 97 E CB -0.084 29.554 29.700 -0.104 0.000 0.758 97 E HN 0.699 nan 8.360 nan 0.000 0.467 98 T N -4.556 109.924 114.554 -0.124 0.000 2.955 98 T HA 0.031 4.382 4.350 0.001 0.000 0.251 98 T C 0.530 175.214 174.700 -0.026 0.000 1.002 98 T CA -0.154 61.902 62.100 -0.073 0.000 0.970 98 T CB -0.068 68.789 68.868 -0.019 0.000 1.091 98 T HN -0.010 nan 8.240 nan 0.000 0.495 99 Y N 1.212 121.350 120.300 -0.270 0.000 4.753 99 Y HA -0.154 4.396 4.550 0.001 0.000 0.232 99 Y C 0.376 176.388 175.900 0.187 0.000 1.029 99 Y CA 0.368 58.446 58.100 -0.037 0.000 1.996 99 Y CB -2.174 36.110 38.460 -0.294 0.000 1.602 99 Y HN 0.410 nan 8.280 nan 0.000 0.621 100 D N -0.450 120.042 120.400 0.153 0.000 2.357 100 D HA 0.232 4.873 4.640 0.001 0.000 0.242 100 D C 0.653 177.137 176.300 0.307 0.000 1.153 100 D CA 0.460 54.533 54.000 0.122 0.000 0.918 100 D CB 0.093 40.904 40.800 0.019 0.000 1.181 100 D HN 0.065 nan 8.370 nan 0.000 0.435 101 F N -0.528 119.505 119.950 0.139 0.000 3.091 101 F HA -0.247 4.281 4.527 0.001 0.000 0.288 101 F C 0.566 176.267 175.800 -0.164 0.000 0.907 101 F CA 0.301 58.238 58.000 -0.104 0.000 1.028 101 F CB -1.627 37.208 39.000 -0.275 0.000 1.022 101 F HN 0.285 nan 8.300 nan 0.000 0.665 102 D N 2.076 122.522 120.400 0.077 0.000 2.545 102 D HA 0.423 5.064 4.640 0.001 0.000 0.227 102 D C 0.029 176.177 176.300 -0.254 0.000 1.150 102 D CA 0.490 54.440 54.000 -0.083 0.000 1.046 102 D CB -0.048 40.832 40.800 0.133 0.000 1.098 102 D HN 0.469 nan 8.370 nan 0.000 0.502 103 I N 0.753 121.084 120.570 -0.398 0.000 2.827 103 I HA 0.680 4.851 4.170 0.001 0.000 0.298 103 I C -1.815 174.155 176.117 -0.245 0.000 1.235 103 I CA -0.592 60.459 61.300 -0.414 0.000 1.021 103 I CB 1.749 39.242 38.000 -0.844 0.000 1.259 103 I HN 0.224 nan 8.210 nan 0.000 0.427 104 A N 5.669 128.477 122.820 -0.021 0.000 2.604 104 A HA 0.788 5.108 4.320 0.001 0.000 0.295 104 A C -2.039 175.721 177.584 0.294 0.000 1.067 104 A CA -0.518 51.644 52.037 0.208 0.000 0.683 104 A CB 1.884 20.945 19.000 0.101 0.000 1.281 104 A HN 0.421 nan 8.150 nan 0.000 0.407 105 V N 1.786 121.919 119.914 0.365 0.000 2.540 105 V HA 0.544 4.665 4.120 0.001 0.000 0.302 105 V C -0.605 175.646 176.094 0.261 0.000 1.035 105 V CA -0.358 62.116 62.300 0.289 0.000 0.873 105 V CB 1.418 33.367 31.823 0.211 0.000 0.992 105 V HN 0.716 nan 8.190 nan 0.000 0.428 106 L N 4.714 126.100 121.223 0.272 0.000 2.313 106 L HA 0.657 4.998 4.340 0.001 0.000 0.283 106 L C 0.028 177.026 176.870 0.214 0.000 1.013 106 L CA -0.544 54.432 54.840 0.227 0.000 0.816 106 L CB 1.601 43.793 42.059 0.222 0.000 1.236 106 L HN 0.561 nan 8.230 nan 0.000 0.419 107 R N 3.472 124.040 120.500 0.113 0.000 2.265 107 R HA 0.606 4.946 4.340 0.001 0.000 0.319 107 R C -0.872 175.390 176.300 -0.063 0.000 1.006 107 R CA -0.560 55.463 56.100 -0.129 0.000 0.880 107 R CB 0.907 31.122 30.300 -0.142 0.000 1.077 107 R HN 0.610 nan 8.270 nan 0.000 0.454 108 L N 3.863 125.064 121.223 -0.037 0.000 2.421 108 L HA 0.243 4.583 4.340 0.001 0.000 0.263 108 L C 1.374 178.335 176.870 0.152 0.000 1.122 108 L CA -0.458 54.426 54.840 0.074 0.000 0.804 108 L CB 0.943 43.044 42.059 0.069 0.000 1.150 108 L HN 0.636 nan 8.230 nan 0.000 0.457 109 K N 0.618 121.091 120.400 0.122 0.000 2.062 109 K HA -0.042 4.278 4.320 0.001 0.000 0.205 109 K C 0.567 177.298 176.600 0.218 0.000 1.051 109 K CA 1.071 57.424 56.287 0.110 0.000 0.941 109 K CB 0.111 32.636 32.500 0.041 0.000 0.719 109 K HN 0.806 nan 8.250 nan 0.000 0.440 110 T N -0.323 114.350 114.554 0.199 0.000 2.885 110 T HA 0.514 4.865 4.350 0.001 0.000 0.285 110 T C -2.847 171.806 174.700 -0.078 0.000 1.019 110 T CA -2.489 59.684 62.100 0.123 0.000 1.010 110 T CB 1.921 70.796 68.868 0.011 0.000 1.022 110 T HN -0.095 nan 8.240 nan 0.000 0.466 111 P HA 0.328 nan 4.420 nan 0.000 0.275 111 P C -0.167 176.880 177.300 -0.422 0.000 1.228 111 P CA -0.575 61.958 63.100 -0.944 0.000 0.786 111 P CB 0.644 31.674 31.700 -1.117 0.000 0.927 112 I N 1.664 121.882 120.570 -0.587 0.000 2.648 112 I HA 0.029 4.200 4.170 0.001 0.000 0.284 112 I C 0.955 176.738 176.117 -0.556 0.000 1.153 112 I CA 0.603 61.591 61.300 -0.520 0.000 1.426 112 I CB 0.136 37.849 38.000 -0.479 0.000 1.381 112 I HN 0.220 nan 8.210 nan 0.000 0.571 113 T N 7.039 121.435 114.554 -0.264 0.000 2.727 113 T HA 0.326 4.677 4.350 0.001 0.000 0.298 113 T C -0.218 174.425 174.700 -0.096 0.000 0.942 113 T CA -0.335 61.630 62.100 -0.225 0.000 0.997 113 T CB -0.183 68.637 68.868 -0.081 0.000 0.917 113 T HN 0.071 nan 8.240 nan 0.000 0.487 114 F N 5.083 125.016 119.950 -0.029 0.000 2.456 114 F HA 0.516 5.044 4.527 0.001 0.000 0.358 114 F C 1.255 177.044 175.800 -0.018 0.000 1.095 114 F CA -0.979 57.008 58.000 -0.021 0.000 1.216 114 F CB 0.232 39.226 39.000 -0.010 0.000 1.125 114 F HN 0.578 nan 8.300 nan 0.000 0.549 115 R N 1.289 121.893 120.500 0.174 0.000 3.034 115 R HA 0.556 4.896 4.340 0.001 0.000 0.264 115 R C -1.291 175.026 176.300 0.028 0.000 1.030 115 R CA -1.276 54.869 56.100 0.074 0.000 0.903 115 R CB 0.995 31.324 30.300 0.048 0.000 1.414 115 R HN 0.428 nan 8.270 nan 0.000 0.429 116 M N 2.464 122.064 119.600 -0.001 0.000 2.252 116 M HA 0.115 4.596 4.480 0.001 0.000 0.348 116 M C -0.248 176.021 176.300 -0.052 0.000 1.334 116 M CA 1.059 56.338 55.300 -0.036 0.000 1.071 116 M CB 0.011 32.591 32.600 -0.034 0.000 1.763 116 M HN 0.742 nan 8.290 nan 0.000 0.452 117 N N 1.491 120.127 118.700 -0.106 0.000 2.909 117 N HA -0.138 4.602 4.740 0.001 0.000 0.242 117 N C -1.313 174.133 175.510 -0.107 0.000 0.975 117 N CA 0.928 53.895 53.050 -0.138 0.000 0.921 117 N CB -1.370 37.061 38.487 -0.093 0.000 1.112 117 N HN 0.470 nan 8.380 nan 0.000 0.581 118 V N -0.058 119.826 119.914 -0.050 0.000 2.445 118 V HA 0.846 4.967 4.120 0.001 0.000 0.283 118 V C -0.073 176.046 176.094 0.043 0.000 1.014 118 V CA -0.355 61.969 62.300 0.041 0.000 0.852 118 V CB 1.647 33.548 31.823 0.130 0.000 1.021 118 V HN 0.383 nan 8.190 nan 0.000 0.435 119 A N 6.468 129.222 122.820 -0.110 0.000 2.589 119 A HA 0.991 5.312 4.320 0.001 0.000 0.296 119 A C -3.282 174.170 177.584 -0.221 0.000 1.062 119 A CA -1.307 50.503 52.037 -0.378 0.000 0.686 119 A CB 2.506 21.374 19.000 -0.219 0.000 1.282 119 A HN 0.469 nan 8.150 nan 0.000 0.404 120 P HA 0.541 nan 4.420 nan 0.000 0.279 120 P C -0.202 177.163 177.300 0.108 0.000 1.252 120 P CA -0.085 62.982 63.100 -0.055 0.000 0.811 120 P CB 1.511 33.128 31.700 -0.138 0.000 1.035 121 A N 1.228 124.088 122.820 0.066 0.000 2.293 121 A HA 0.425 4.745 4.320 0.001 0.000 0.302 121 A C 0.144 177.632 177.584 -0.159 0.000 1.119 121 A CA -0.439 51.448 52.037 -0.249 0.000 0.823 121 A CB -0.076 18.659 19.000 -0.442 0.000 1.097 121 A HN 0.627 nan 8.150 nan 0.000 0.491 122 C N 1.334 120.475 119.300 -0.265 0.000 2.601 122 C HA 0.441 4.902 4.460 0.001 0.000 0.409 122 C C 0.942 175.991 174.990 0.098 0.000 1.293 122 C CA -0.244 58.691 59.018 -0.138 0.000 2.101 122 C CB -0.948 26.523 27.740 -0.449 0.000 2.639 122 C HN 0.740 nan 8.230 nan 0.000 0.592 123 L N 1.420 122.746 121.223 0.172 0.000 2.544 123 L HA 0.456 4.797 4.340 0.001 0.000 0.256 123 L C 0.467 177.519 176.870 0.303 0.000 1.097 123 L CA -0.374 54.596 54.840 0.217 0.000 0.812 123 L CB 0.466 42.617 42.059 0.154 0.000 1.440 123 L HN 0.650 nan 8.230 nan 0.000 0.496 124 E N -0.234 120.017 120.200 0.085 0.000 2.207 124 E HA 0.235 4.586 4.350 0.001 0.000 0.270 124 E C 0.121 176.768 176.600 0.078 0.000 0.927 124 E CA -0.614 55.821 56.400 0.059 0.000 0.799 124 E CB 2.333 32.035 29.700 0.004 0.000 1.172 124 E HN 0.368 nan 8.360 nan 0.000 0.404 125 R N 2.023 122.551 120.500 0.048 0.000 2.122 125 R HA -0.234 4.107 4.340 0.001 0.000 0.236 125 R C 0.930 177.224 176.300 -0.010 0.000 1.129 125 R CA 2.310 58.421 56.100 0.019 0.000 0.925 125 R CB -0.082 30.225 30.300 0.012 0.000 0.850 125 R HN 0.563 nan 8.270 nan 0.000 0.431 126 D N -0.739 119.661 120.400 0.001 0.000 2.097 126 D HA -0.202 4.439 4.640 0.001 0.000 0.195 126 D C 1.488 177.768 176.300 -0.032 0.000 0.989 126 D CA 1.228 55.214 54.000 -0.023 0.000 0.827 126 D CB -0.582 40.214 40.800 -0.007 0.000 0.966 126 D HN 0.414 nan 8.370 nan 0.000 0.456 127 W N 1.975 123.164 121.300 -0.184 0.000 2.358 127 W HA -0.138 4.523 4.660 0.001 0.000 0.303 127 W C 2.415 178.745 176.519 -0.316 0.000 1.208 127 W CA 2.356 59.546 57.345 -0.257 0.000 1.274 127 W CB -0.352 28.937 29.460 -0.286 0.000 1.138 127 W HN -0.028 nan 8.180 nan 0.000 0.515 128 A N 0.232 122.951 122.820 -0.169 0.000 1.908 128 A HA -0.262 4.059 4.320 0.001 0.000 0.218 128 A C 1.814 179.139 177.584 -0.433 0.000 1.181 128 A CA 2.116 53.934 52.037 -0.366 0.000 0.627 128 A CB -0.869 18.051 19.000 -0.134 0.000 0.818 128 A HN 0.506 nan 8.150 nan 0.000 0.445 129 E N 0.177 120.190 120.200 -0.312 0.000 2.072 129 E HA -0.091 4.260 4.350 0.001 0.000 0.190 129 E C 1.592 177.977 176.600 -0.358 0.000 0.982 129 E CA 1.185 57.398 56.400 -0.312 0.000 0.803 129 E CB -0.147 29.427 29.700 -0.211 0.000 0.755 129 E HN 0.702 nan 8.360 nan 0.000 0.453 130 S N 0.493 115.980 115.700 -0.354 0.000 2.871 130 S HA 0.092 4.563 4.470 0.001 0.000 0.254 130 S C 1.060 175.386 174.600 -0.458 0.000 1.088 130 S CA -0.130 57.867 58.200 -0.338 0.000 1.166 130 S CB 0.015 63.072 63.200 -0.238 0.000 0.826 130 S HN 0.162 nan 8.310 nan 0.000 0.471 131 M N 0.175 119.397 119.600 -0.628 0.000 2.806 131 M HA -0.246 4.235 4.480 0.001 0.000 0.148 131 M C 1.489 177.223 176.300 -0.943 0.000 0.696 131 M CA 2.319 57.032 55.300 -0.980 0.000 0.564 131 M CB -3.106 29.035 32.600 -0.766 0.000 2.074 131 M HN 0.826 nan 8.290 nan 0.000 0.263 132 T N -2.045 112.181 114.554 -0.546 0.000 3.129 132 T HA 0.132 4.483 4.350 0.001 0.000 0.251 132 T C 0.867 175.447 174.700 -0.201 0.000 1.117 132 T CA 0.108 62.000 62.100 -0.348 0.000 1.034 132 T CB 0.238 68.938 68.868 -0.279 0.000 0.968 132 T HN 0.448 nan 8.240 nan 0.000 0.526 133 Q N 0.754 120.469 119.800 -0.142 0.000 2.417 133 Q HA 0.342 4.682 4.340 0.001 0.000 0.241 133 Q C 1.740 177.829 176.000 0.149 0.000 1.008 133 Q CA 0.293 56.115 55.803 0.030 0.000 0.901 133 Q CB 0.863 29.659 28.738 0.098 0.000 1.259 133 Q HN 0.497 nan 8.270 nan 0.000 0.489 134 K N 0.955 121.417 120.400 0.103 0.000 2.057 134 K HA -0.080 4.241 4.320 0.001 0.000 0.207 134 K C 1.294 177.969 176.600 0.126 0.000 1.049 134 K CA 2.100 58.447 56.287 0.100 0.000 0.931 134 K CB -0.565 31.962 32.500 0.044 0.000 0.714 134 K HN 0.843 nan 8.250 nan 0.000 0.440 135 T N -5.084 109.513 114.554 0.071 0.000 2.865 135 T HA 0.638 4.989 4.350 0.001 0.000 0.294 135 T C 0.233 174.814 174.700 -0.198 0.000 1.119 135 T CA -0.234 61.806 62.100 -0.099 0.000 1.007 135 T CB 1.837 70.665 68.868 -0.067 0.000 1.225 135 T HN 0.609 nan 8.240 nan 0.000 0.515 136 G N -0.314 108.240 108.800 -0.409 0.000 2.816 136 G HA2 0.707 4.668 3.960 0.001 0.000 0.288 136 G HA3 0.707 4.668 3.960 0.001 0.000 0.288 136 G C -1.646 172.995 174.900 -0.431 0.000 1.334 136 G CA -1.038 43.753 45.100 -0.515 0.000 0.978 136 G HN 0.781 nan 8.290 nan 0.000 0.493 137 I N 0.173 120.494 120.570 -0.416 0.000 2.436 137 I HA 0.425 4.595 4.170 0.001 0.000 0.289 137 I C -0.064 175.932 176.117 -0.201 0.000 1.010 137 I CA -0.858 60.331 61.300 -0.185 0.000 1.098 137 I CB 1.915 39.925 38.000 0.017 0.000 1.266 137 I HN 0.281 nan 8.210 nan 0.000 0.434 138 V N 6.291 126.161 119.914 -0.073 0.000 2.612 138 V HA 0.877 4.997 4.120 0.001 0.000 0.301 138 V C -0.274 175.859 176.094 0.066 0.000 1.046 138 V CA 0.057 62.403 62.300 0.077 0.000 0.946 138 V CB 1.893 33.865 31.823 0.248 0.000 1.003 138 V HN 0.907 nan 8.190 nan 0.000 0.459 139 S N 3.642 119.394 115.700 0.086 0.000 2.579 139 S HA 1.024 5.494 4.470 0.001 0.000 0.272 139 S C -0.400 174.205 174.600 0.008 0.000 1.141 139 S CA -0.147 58.063 58.200 0.016 0.000 0.843 139 S CB 1.716 64.914 63.200 -0.002 0.000 1.122 139 S HN 1.961 nan 8.310 nan 0.000 0.468 140 G N -0.243 108.505 108.800 -0.086 0.000 2.313 140 G HA2 0.449 4.409 3.960 0.001 0.000 0.296 140 G HA3 0.449 4.409 3.960 0.001 0.000 0.296 140 G C -1.275 173.510 174.900 -0.191 0.000 1.356 140 G CA -0.837 44.221 45.100 -0.071 0.000 0.833 140 G HN 0.562 nan 8.290 nan 0.000 0.552 141 F N 1.515 121.458 119.950 -0.011 0.000 2.639 141 F HA 0.403 4.930 4.527 0.001 0.000 0.300 141 F C 1.813 177.610 175.800 -0.005 0.000 1.109 141 F CA 0.215 58.208 58.000 -0.013 0.000 1.335 141 F CB 0.720 39.709 39.000 -0.019 0.000 1.014 141 F HN 0.634 nan 8.300 nan 0.000 0.537 142 G N 0.272 109.150 108.800 0.130 0.000 2.653 142 G HA2 0.243 4.204 3.960 0.001 0.000 0.265 142 G HA3 0.243 4.204 3.960 0.001 0.000 0.265 142 G C -0.081 174.852 174.900 0.055 0.000 1.237 142 G CA -0.735 44.419 45.100 0.090 0.000 0.946 142 G HN 0.153 nan 8.290 nan 0.000 0.522 143 R N -1.048 119.480 120.500 0.047 0.000 2.566 143 R HA 0.095 4.436 4.340 0.001 0.000 0.273 143 R C 1.817 178.097 176.300 -0.033 0.000 0.981 143 R CA 0.947 57.062 56.100 0.025 0.000 1.091 143 R CB 0.393 30.719 30.300 0.043 0.000 0.924 143 R HN 0.681 nan 8.270 nan 0.000 0.411 144 T N -1.315 113.182 114.554 -0.094 0.000 3.065 144 T HA 0.066 4.417 4.350 0.001 0.000 0.252 144 T C 0.050 174.395 174.700 -0.590 0.000 1.099 144 T CA 0.278 62.202 62.100 -0.293 0.000 1.063 144 T CB -0.012 68.677 68.868 -0.297 0.000 0.948 144 T HN 0.642 nan 8.240 nan 0.000 0.506 145 H N -0.675 118.407 119.070 0.021 0.000 2.996 145 H HA 0.440 4.997 4.556 0.001 0.000 0.368 145 H C 0.746 176.085 175.328 0.019 0.000 1.185 145 H CA -0.803 55.255 56.048 0.017 0.000 1.160 145 H CB 1.894 31.665 29.762 0.015 0.000 1.820 145 H HN -0.014 nan 8.280 nan 0.000 0.547 146 E N 1.507 121.782 120.200 0.125 0.000 2.108 146 E HA -0.216 4.135 4.350 0.001 0.000 0.203 146 E C 0.008 176.652 176.600 0.074 0.000 1.022 146 E CA 1.615 58.060 56.400 0.075 0.000 0.823 146 E CB 0.302 30.036 29.700 0.056 0.000 0.744 146 E HN 0.369 nan 8.360 nan 0.000 0.456 150 R N -0.135 120.414 120.500 0.080 0.000 2.549 150 R HA 0.429 4.770 4.340 0.001 0.000 0.267 150 R C -0.003 176.340 176.300 0.071 0.000 1.045 150 R CA -0.684 55.458 56.100 0.070 0.000 1.115 150 R CB 0.706 31.045 30.300 0.065 0.000 1.121 150 R HN 0.436 nan 8.270 nan 0.000 0.543 151 Q N 0.869 120.714 119.800 0.075 0.000 2.330 151 Q HA -0.009 4.332 4.340 0.001 0.000 0.279 151 Q C -0.295 175.763 176.000 0.096 0.000 1.024 151 Q CA 0.470 56.327 55.803 0.089 0.000 0.900 151 Q CB 1.366 30.159 28.738 0.091 0.000 1.221 151 Q HN 0.502 nan 8.270 nan 0.000 0.396 152 S N 0.716 116.485 115.700 0.114 0.000 2.576 152 S HA 0.082 4.553 4.470 0.001 0.000 0.276 152 S C 1.162 175.881 174.600 0.198 0.000 1.339 152 S CA 0.145 58.415 58.200 0.115 0.000 1.039 152 S CB 0.497 63.738 63.200 0.069 0.000 0.902 152 S HN 0.681 nan 8.310 nan 0.000 0.516 153 T N 2.237 116.884 114.554 0.155 0.000 3.065 153 T HA 0.282 4.633 4.350 0.001 0.000 0.252 153 T C 0.549 175.403 174.700 0.257 0.000 1.099 153 T CA -0.040 62.166 62.100 0.178 0.000 1.063 153 T CB 0.028 68.954 68.868 0.096 0.000 0.948 153 T HN 0.402 nan 8.240 nan 0.000 0.506 154 R N 1.119 121.720 120.500 0.168 0.000 2.514 154 R HA 0.517 4.858 4.340 0.001 0.000 0.301 154 R C -0.968 175.193 176.300 -0.231 0.000 0.962 154 R CA -1.148 54.974 56.100 0.036 0.000 0.882 154 R CB 1.714 32.005 30.300 -0.015 0.000 1.143 154 R HN 0.227 nan 8.270 nan 0.000 0.452 155 L N 2.856 123.769 121.223 -0.517 0.000 2.361 155 L HA 0.236 4.577 4.340 0.001 0.000 0.278 155 L C -0.298 176.317 176.870 -0.426 0.000 1.113 155 L CA 0.691 54.981 54.840 -0.916 0.000 0.849 155 L CB 0.166 41.679 42.059 -0.910 0.000 1.155 155 L HN 0.419 nan 8.230 nan 0.000 0.452 156 K N 5.477 125.664 120.400 -0.356 0.000 2.221 156 K HA 0.772 5.093 4.320 0.001 0.000 0.243 156 K C -0.756 175.751 176.600 -0.155 0.000 0.968 156 K CA -0.776 55.393 56.287 -0.198 0.000 0.846 156 K CB 1.992 34.409 32.500 -0.139 0.000 1.141 156 K HN 0.750 nan 8.250 nan 0.000 0.434 157 M N 0.370 119.910 119.600 -0.101 0.000 2.593 157 M HA 0.698 5.179 4.480 0.001 0.000 0.290 157 M C -1.714 174.566 176.300 -0.034 0.000 1.244 157 M CA -1.140 54.124 55.300 -0.060 0.000 0.857 157 M CB 1.922 34.486 32.600 -0.059 0.000 1.738 157 M HN 0.410 nan 8.290 nan 0.000 0.461 158 L N 1.008 122.223 121.223 -0.013 0.000 2.588 158 L HA 0.493 4.833 4.340 0.001 0.000 0.263 158 L C -1.357 175.507 176.870 -0.010 0.000 0.935 158 L CA -0.035 54.802 54.840 -0.004 0.000 0.891 158 L CB 2.383 44.448 42.059 0.009 0.000 1.318 158 L HN 0.970 nan 8.230 nan 0.000 0.409 159 E N 3.645 123.838 120.200 -0.011 0.000 2.257 159 E HA 0.540 4.890 4.350 0.001 0.000 0.278 159 E C -1.121 175.465 176.600 -0.023 0.000 1.049 159 E CA -0.517 55.866 56.400 -0.028 0.000 0.876 159 E CB 0.931 30.625 29.700 -0.010 0.000 1.035 159 E HN 0.516 nan 8.360 nan 0.000 0.419 160 V N 2.539 122.419 119.914 -0.057 0.000 2.531 160 V HA 0.563 4.684 4.120 0.001 0.000 0.301 160 V C -2.614 173.436 176.094 -0.074 0.000 1.034 160 V CA -2.825 59.461 62.300 -0.023 0.000 0.865 160 V CB 1.250 33.096 31.823 0.038 0.000 0.995 160 V HN 0.610 nan 8.190 nan 0.000 0.424 161 P HA 0.233 nan 4.420 nan 0.000 0.269 161 P C -0.998 176.280 177.300 -0.036 0.000 1.209 161 P CA 0.153 63.241 63.100 -0.021 0.000 0.776 161 P CB 0.147 31.863 31.700 0.027 0.000 0.876 162 Y N 0.917 121.222 120.300 0.008 0.000 2.425 162 Y HA 0.156 4.707 4.550 0.002 0.000 0.331 162 Y C 0.711 176.568 175.900 -0.073 0.000 1.157 162 Y CA 0.392 58.481 58.100 -0.018 0.000 1.372 162 Y CB 0.283 38.699 38.460 -0.075 0.000 1.253 162 Y HN 0.051 nan 8.280 nan 0.000 0.536 163 V N 3.965 123.917 119.914 0.064 0.000 2.472 163 V HA 0.085 4.206 4.120 0.001 0.000 0.290 163 V C -0.212 175.832 176.094 -0.083 0.000 1.037 163 V CA -1.297 60.917 62.300 -0.144 0.000 0.908 163 V CB 1.597 33.097 31.823 -0.539 0.000 0.985 163 V HN 0.759 nan 8.190 nan 0.000 0.454 164 D N 3.090 123.435 120.400 -0.093 0.000 2.533 164 D HA -0.027 4.614 4.640 0.001 0.000 0.236 164 D C 1.314 177.580 176.300 -0.058 0.000 1.137 164 D CA 0.176 54.137 54.000 -0.064 0.000 0.867 164 D CB 0.665 41.436 40.800 -0.048 0.000 1.170 164 D HN 0.497 nan 8.370 nan 0.000 0.474 165 R N 3.286 123.763 120.500 -0.039 0.000 2.117 165 R HA -0.233 4.108 4.340 0.001 0.000 0.243 165 R C 1.850 178.149 176.300 -0.002 0.000 1.143 165 R CA 1.829 57.920 56.100 -0.016 0.000 0.968 165 R CB -0.206 30.081 30.300 -0.021 0.000 0.863 165 R HN 0.655 nan 8.270 nan 0.000 0.444 166 N N -0.685 118.012 118.700 -0.005 0.000 2.106 166 N HA -0.115 4.625 4.740 0.001 0.000 0.188 166 N C 1.370 176.894 175.510 0.024 0.000 1.029 166 N CA 1.682 54.737 53.050 0.009 0.000 0.848 166 N CB 0.011 38.501 38.487 0.004 0.000 1.007 166 N HN 0.165 nan 8.380 nan 0.000 0.423 167 S N 0.496 116.206 115.700 0.017 0.000 2.370 167 S HA -0.167 4.304 4.470 0.001 0.000 0.226 167 S C 2.276 176.930 174.600 0.090 0.000 1.033 167 S CA 1.054 59.283 58.200 0.049 0.000 1.011 167 S CB -0.726 62.486 63.200 0.019 0.000 0.852 167 S HN 0.566 nan 8.310 nan 0.000 0.457 168 c N 2.412 121.025 118.600 0.021 0.000 2.413 168 c HA -0.106 4.465 4.570 0.001 0.000 0.277 168 c C 2.494 176.655 174.090 0.118 0.000 1.228 168 c CA 1.143 57.505 56.329 0.054 0.000 1.731 168 c CB -1.138 41.368 42.510 -0.007 0.000 2.042 168 c HN 0.551 nan 8.230 nan 0.000 0.468 169 K N 0.190 120.641 120.400 0.086 0.000 2.097 169 K HA -0.056 4.265 4.320 0.001 0.000 0.205 169 K C 1.929 178.583 176.600 0.090 0.000 1.050 169 K CA 1.314 57.657 56.287 0.093 0.000 0.938 169 K CB -0.292 32.248 32.500 0.068 0.000 0.718 169 K HN 0.546 nan 8.250 nan 0.000 0.442 170 L N 1.122 122.394 121.223 0.081 0.000 2.141 170 L HA -0.155 4.186 4.340 0.001 0.000 0.209 170 L C 2.576 179.495 176.870 0.083 0.000 1.094 170 L CA 1.205 56.087 54.840 0.070 0.000 0.763 170 L CB -0.493 41.604 42.059 0.062 0.000 0.908 170 L HN 0.268 nan 8.230 nan 0.000 0.437 171 S N -2.062 113.717 115.700 0.131 0.000 2.453 171 S HA -0.060 4.410 4.470 0.001 0.000 0.231 171 S C 1.135 175.796 174.600 0.102 0.000 1.005 171 S CA 0.276 58.553 58.200 0.128 0.000 0.949 171 S CB -0.073 63.276 63.200 0.249 0.000 0.774 171 S HN 0.265 nan 8.310 nan 0.000 0.510 172 S N -0.105 115.673 115.700 0.130 0.000 2.565 172 S HA 0.552 5.023 4.470 0.001 0.000 0.290 172 S C 0.793 175.431 174.600 0.065 0.000 1.150 172 S CA -0.618 57.682 58.200 0.167 0.000 1.058 172 S CB 1.587 64.960 63.200 0.289 0.000 1.032 172 S HN 0.340 nan 8.310 nan 0.000 0.510 173 S N 2.564 118.244 115.700 -0.034 0.000 2.446 173 S HA 0.236 4.707 4.470 0.001 0.000 0.225 173 S C -0.135 174.164 174.600 -0.502 0.000 1.016 173 S CA 0.482 58.469 58.200 -0.355 0.000 0.943 173 S CB -0.177 62.629 63.200 -0.656 0.000 0.786 173 S HN 0.649 nan 8.310 nan 0.000 0.508 174 F N 0.615 120.610 119.950 0.074 0.000 2.450 174 F HA 0.523 5.051 4.527 0.001 0.000 0.328 174 F C 0.112 175.973 175.800 0.102 0.000 1.068 174 F CA -1.510 56.503 58.000 0.022 0.000 1.007 174 F CB 0.334 39.237 39.000 -0.162 0.000 1.251 174 F HN -0.168 nan 8.300 nan 0.000 0.492 175 I N 3.315 124.034 120.570 0.248 0.000 2.517 175 I HA 0.023 4.194 4.170 0.001 0.000 0.285 175 I C -0.320 175.952 176.117 0.258 0.000 1.106 175 I CA 0.274 61.686 61.300 0.187 0.000 1.402 175 I CB 0.013 38.081 38.000 0.114 0.000 1.399 175 I HN 0.181 nan 8.210 nan 0.000 0.535 176 I N 6.705 127.413 120.570 0.231 0.000 2.287 176 I HA 0.122 4.293 4.170 0.001 0.000 0.290 176 I C 0.981 177.178 176.117 0.133 0.000 1.069 176 I CA -0.256 61.177 61.300 0.222 0.000 1.237 176 I CB -0.067 38.033 38.000 0.168 0.000 1.418 176 I HN 0.616 nan 8.210 nan 0.000 0.481 177 T N 2.558 117.183 114.554 0.118 0.000 2.754 177 T HA 0.133 4.483 4.350 0.001 0.000 0.286 177 T C 0.952 175.663 174.700 0.018 0.000 0.997 177 T CA -0.226 61.898 62.100 0.041 0.000 0.982 177 T CB 1.087 69.945 68.868 -0.015 0.000 1.027 177 T HN 0.573 nan 8.240 nan 0.000 0.529 178 Q N 0.062 119.844 119.800 -0.030 0.000 2.369 178 Q HA -0.021 4.320 4.340 0.001 0.000 0.206 178 Q C 1.424 177.392 176.000 -0.053 0.000 0.963 178 Q CA 0.613 56.393 55.803 -0.039 0.000 0.894 178 Q CB -0.073 28.628 28.738 -0.061 0.000 0.965 178 Q HN 0.582 nan 8.270 nan 0.000 0.475 179 N N -0.220 118.428 118.700 -0.088 0.000 2.398 179 N HA 0.082 4.823 4.740 0.001 0.000 0.188 179 N C 0.095 175.673 175.510 0.113 0.000 1.122 179 N CA 0.530 53.558 53.050 -0.037 0.000 0.866 179 N CB 0.382 38.793 38.487 -0.127 0.000 0.970 179 N HN 0.256 nan 8.380 nan 0.000 0.462 180 M N 0.050 119.713 119.600 0.104 0.000 2.724 180 M HA 0.507 4.988 4.480 0.001 0.000 0.310 180 M C -0.887 175.529 176.300 0.194 0.000 1.217 180 M CA -1.067 54.303 55.300 0.117 0.000 0.894 180 M CB 2.217 34.874 32.600 0.094 0.000 1.719 180 M HN -0.064 nan 8.290 nan 0.000 0.479 181 F N -1.485 118.477 119.950 0.021 0.000 2.668 181 F HA 0.783 5.310 4.527 0.001 0.000 0.309 181 F C -1.658 174.158 175.800 0.027 0.000 1.117 181 F CA -1.273 56.730 58.000 0.005 0.000 0.951 181 F CB 0.798 39.793 39.000 -0.007 0.000 1.323 181 F HN 0.509 nan 8.300 nan 0.000 0.451 182 c N 2.367 121.058 118.600 0.153 0.000 2.370 182 c HA 0.977 5.548 4.570 0.001 0.000 0.354 182 c C 0.115 174.299 174.090 0.155 0.000 1.218 182 c CA 0.170 56.524 56.329 0.042 0.000 2.154 182 c CB 0.473 42.927 42.510 -0.094 0.000 2.391 182 c HN 1.096 nan 8.230 nan 0.000 0.540 183 A N 2.011 124.917 122.820 0.143 0.000 2.547 183 A HA 0.943 5.264 4.320 0.001 0.000 0.297 183 A C -0.240 177.480 177.584 0.227 0.000 1.056 183 A CA 0.393 52.508 52.037 0.129 0.000 0.688 183 A CB 1.151 20.174 19.000 0.039 0.000 1.282 183 A HN 2.047 nan 8.150 nan 0.000 0.400 184 G N -0.112 108.805 108.800 0.195 0.000 2.288 184 G HA2 0.449 4.410 3.960 0.001 0.000 0.227 184 G HA3 0.449 4.410 3.960 0.001 0.000 0.227 184 G C 1.045 176.139 174.900 0.323 0.000 1.339 184 G CA 0.966 46.237 45.100 0.284 0.000 1.057 184 G HN 2.345 nan 8.290 nan 0.000 0.470 185 T N -0.778 113.784 114.554 0.013 0.000 2.990 185 T HA -0.427 3.924 4.350 0.001 0.000 0.235 185 T C 1.321 176.026 174.700 0.007 0.000 1.110 185 T CA 2.844 64.946 62.100 0.004 0.000 1.131 185 T CB -0.914 67.963 68.868 0.015 0.000 0.791 185 T HN 1.468 nan 8.240 nan 0.000 0.512 186 K N 3.031 123.444 120.400 0.022 0.000 2.453 186 K HA 0.016 4.337 4.320 0.001 0.000 0.280 186 K C 0.247 176.857 176.600 0.017 0.000 1.045 186 K CA 0.300 56.601 56.287 0.023 0.000 1.059 186 K CB 0.131 32.650 32.500 0.032 0.000 0.901 186 K HN 0.570 nan 8.250 nan 0.000 0.475 187 Q N 4.210 124.019 119.800 0.015 0.000 3.247 187 Q HA 0.069 4.410 4.340 0.001 0.000 0.326 187 Q C -0.954 175.057 176.000 0.018 0.000 1.402 187 Q CA 0.253 56.065 55.803 0.014 0.000 0.994 187 Q CB 0.182 28.930 28.738 0.017 0.000 1.647 187 Q HN 0.551 nan 8.270 nan 0.000 0.523 188 E N 0.919 121.130 120.200 0.018 0.000 2.278 188 E HA 0.379 4.730 4.350 0.001 0.000 0.272 188 E C -1.247 175.369 176.600 0.026 0.000 0.890 188 E CA -0.443 55.967 56.400 0.016 0.000 0.770 188 E CB 1.882 31.591 29.700 0.017 0.000 1.212 188 E HN 0.123 nan 8.360 nan 0.000 0.415 189 D N 0.396 120.809 120.400 0.021 0.000 2.738 189 D HA 0.399 5.040 4.640 0.001 0.000 0.308 189 D C -1.242 175.073 176.300 0.025 0.000 1.311 189 D CA -0.427 53.596 54.000 0.037 0.000 0.799 189 D CB 1.813 42.633 40.800 0.033 0.000 1.332 189 D HN 0.453 nan 8.370 nan 0.000 0.441 190 A N -0.060 122.781 122.820 0.034 0.000 2.327 190 A HA 0.585 4.905 4.320 0.001 0.000 0.255 190 A C 0.061 177.641 177.584 -0.006 0.000 1.099 190 A CA -0.094 51.953 52.037 0.017 0.000 0.801 190 A CB 0.605 19.613 19.000 0.014 0.000 1.062 190 A HN 0.571 nan 8.150 nan 0.000 0.496 191 c N -1.058 117.544 118.600 0.002 0.000 3.340 191 c HA 0.529 5.100 4.570 0.001 0.000 0.333 191 c C -0.104 174.007 174.090 0.034 0.000 1.464 191 c CA -0.500 55.836 56.329 0.012 0.000 1.337 191 c CB 1.103 43.620 42.510 0.013 0.000 1.740 191 c HN 1.011 nan 8.230 nan 0.000 0.450 192 Q N 0.486 120.315 119.800 0.048 0.000 2.269 192 Q HA 0.363 4.703 4.340 0.001 0.000 0.300 192 Q C 1.117 177.171 176.000 0.090 0.000 1.070 192 Q CA 1.888 57.738 55.803 0.078 0.000 0.957 192 Q CB 0.181 28.963 28.738 0.073 0.000 1.131 192 Q HN 1.489 nan 8.270 nan 0.000 0.377 193 G N 3.758 112.627 108.800 0.114 0.000 2.254 193 G HA2 -0.216 3.745 3.960 0.001 0.000 0.225 193 G HA3 -0.216 3.745 3.960 0.001 0.000 0.225 193 G C 0.410 175.364 174.900 0.090 0.000 1.003 193 G CA 0.199 45.365 45.100 0.110 0.000 0.622 193 G HN 0.742 nan 8.290 nan 0.000 0.507 194 D N 1.211 121.658 120.400 0.078 0.000 2.347 194 D HA 0.166 4.807 4.640 0.001 0.000 0.213 194 D C 1.375 177.712 176.300 0.062 0.000 0.985 194 D CA 0.769 54.810 54.000 0.068 0.000 0.879 194 D CB 0.051 40.880 40.800 0.049 0.000 0.919 194 D HN 0.371 nan 8.370 nan 0.000 0.526 195 S N -0.497 115.250 115.700 0.078 0.000 2.573 195 S HA 0.245 4.715 4.470 0.001 0.000 0.297 195 S C 1.586 176.188 174.600 0.004 0.000 1.280 195 S CA 0.805 59.061 58.200 0.094 0.000 1.061 195 S CB 0.834 64.174 63.200 0.232 0.000 0.812 195 S HN 0.477 nan 8.310 nan 0.000 0.500 196 G N 2.252 111.049 108.800 -0.005 0.000 2.212 196 G HA2 -0.226 3.735 3.960 0.001 0.000 0.266 196 G HA3 -0.226 3.735 3.960 0.001 0.000 0.266 196 G C 0.484 175.406 174.900 0.038 0.000 0.978 196 G CA 0.165 45.247 45.100 -0.030 0.000 0.632 196 G HN 1.126 nan 8.290 nan 0.000 0.537 197 G N 0.296 109.139 108.800 0.071 0.000 2.621 197 G HA2 0.581 4.542 3.960 0.001 0.000 0.271 197 G HA3 0.581 4.542 3.960 0.001 0.000 0.271 197 G C -2.255 172.752 174.900 0.178 0.000 1.236 197 G CA -0.443 44.728 45.100 0.118 0.000 0.958 197 G HN 0.298 nan 8.290 nan 0.000 0.512 198 P HA 0.182 nan 4.420 nan 0.000 0.282 198 P C -0.796 176.663 177.300 0.265 0.000 1.249 198 P CA -0.142 63.096 63.100 0.230 0.000 0.806 198 P CB 0.993 32.846 31.700 0.255 0.000 0.984 199 H N 2.707 121.874 119.070 0.163 0.000 2.800 199 H HA 0.435 4.992 4.556 0.001 0.000 0.322 199 H C -1.287 174.085 175.328 0.074 0.000 0.979 199 H CA -0.720 55.375 56.048 0.078 0.000 1.277 199 H CB 0.994 30.715 29.762 -0.068 0.000 1.484 199 H HN 0.178 nan 8.280 nan 0.000 0.512 200 V N 2.840 122.687 119.914 -0.111 0.000 2.715 200 V HA 0.667 4.788 4.120 0.001 0.000 0.310 200 V C -0.218 175.845 176.094 -0.051 0.000 1.054 200 V CA -0.697 61.589 62.300 -0.023 0.000 0.928 200 V CB 1.817 33.594 31.823 -0.078 0.000 1.007 200 V HN 0.711 nan 8.190 nan 0.000 0.437 201 T N 3.665 118.267 114.554 0.079 0.000 2.809 201 T HA 0.497 4.848 4.350 0.001 0.000 0.284 201 T C -0.273 174.474 174.700 0.078 0.000 0.992 201 T CA -0.420 61.728 62.100 0.081 0.000 0.957 201 T CB 1.237 70.200 68.868 0.160 0.000 0.942 201 T HN 0.927 nan 8.240 nan 0.000 0.439 202 R N 2.748 123.193 120.500 -0.091 0.000 2.340 202 R HA 0.491 4.832 4.340 0.001 0.000 0.300 202 R C -1.380 174.934 176.300 0.024 0.000 1.069 202 R CA -0.354 55.547 56.100 -0.333 0.000 0.984 202 R CB 0.341 30.257 30.300 -0.640 0.000 1.003 202 R HN 0.540 nan 8.270 nan 0.000 0.459 203 F N 4.625 124.585 119.950 0.017 0.000 2.539 203 F HA 0.269 4.797 4.527 0.001 0.000 0.328 203 F C -0.498 175.383 175.800 0.134 0.000 1.148 203 F CA -0.753 57.324 58.000 0.129 0.000 0.940 203 F CB 1.170 40.344 39.000 0.290 0.000 1.194 203 F HN 0.685 nan 8.300 nan 0.000 0.438 204 K N 4.977 125.074 120.400 -0.506 0.000 3.278 204 K HA -0.290 4.031 4.320 0.001 0.000 0.270 204 K C -0.258 176.273 176.600 -0.115 0.000 0.955 204 K CA 1.300 57.403 56.287 -0.306 0.000 0.723 204 K CB -1.188 31.145 32.500 -0.278 0.000 1.382 204 K HN 0.925 nan 8.250 nan 0.000 0.461 205 D N -2.166 118.154 120.400 -0.133 0.000 3.028 205 D HA -0.124 4.516 4.640 0.001 0.000 0.207 205 D C -0.760 175.514 176.300 -0.044 0.000 1.100 205 D CA 2.122 56.079 54.000 -0.072 0.000 0.995 205 D CB -0.484 40.316 40.800 0.000 0.000 1.108 205 D HN 0.484 nan 8.370 nan 0.000 0.421 206 T N 0.251 114.749 114.554 -0.094 0.000 2.792 206 T HA 0.460 4.811 4.350 0.001 0.000 0.280 206 T C -0.487 174.028 174.700 -0.307 0.000 0.990 206 T CA -0.460 61.554 62.100 -0.144 0.000 0.960 206 T CB 0.806 69.589 68.868 -0.143 0.000 0.939 206 T HN -0.060 nan 8.240 nan 0.000 0.439 207 Y N 2.532 122.622 120.300 -0.349 0.000 2.383 207 Y HA 0.495 5.046 4.550 0.001 0.000 0.344 207 Y C -0.215 175.327 175.900 -0.597 0.000 0.986 207 Y CA -0.952 56.900 58.100 -0.413 0.000 1.175 207 Y CB 0.329 38.386 38.460 -0.671 0.000 1.152 207 Y HN 0.543 nan 8.280 nan 0.000 0.511 208 F N 2.008 121.917 119.950 -0.069 0.000 2.443 208 F HA 0.399 4.927 4.527 0.001 0.000 0.335 208 F C 0.022 175.793 175.800 -0.048 0.000 1.104 208 F CA -1.234 56.747 58.000 -0.032 0.000 1.013 208 F CB 1.265 40.325 39.000 0.099 0.000 1.136 208 F HN 0.125 nan 8.300 nan 0.000 0.470 209 V N 3.735 123.716 119.914 0.112 0.000 2.446 209 V HA 0.128 4.249 4.120 0.001 0.000 0.276 209 V C 0.649 176.867 176.094 0.208 0.000 1.030 209 V CA 0.799 63.168 62.300 0.114 0.000 1.033 209 V CB 0.493 32.364 31.823 0.080 0.000 0.993 209 V HN 1.027 nan 8.190 nan 0.000 0.477 210 T N 2.848 117.564 114.554 0.270 0.000 2.969 210 T HA 0.475 4.826 4.350 0.001 0.000 0.250 210 T C 0.643 175.565 174.700 0.370 0.000 1.021 210 T CA 0.388 62.659 62.100 0.285 0.000 1.003 210 T CB 0.548 69.607 68.868 0.318 0.000 1.040 210 T HN 1.064 nan 8.240 nan 0.000 0.492 211 G N 0.488 109.545 108.800 0.429 0.000 2.684 211 G HA2 0.660 4.621 3.960 0.001 0.000 0.290 211 G HA3 0.660 4.621 3.960 0.001 0.000 0.290 211 G C -1.974 173.140 174.900 0.358 0.000 1.425 211 G CA -1.011 44.341 45.100 0.420 0.000 0.822 211 G HN 0.303 nan 8.290 nan 0.000 0.482 212 I N 0.906 121.655 120.570 0.298 0.000 2.418 212 I HA 0.254 4.425 4.170 0.001 0.000 0.287 212 I C 0.162 176.373 176.117 0.156 0.000 1.008 212 I CA -0.941 60.484 61.300 0.209 0.000 1.104 212 I CB 2.165 40.230 38.000 0.108 0.000 1.264 212 I HN 0.171 nan 8.210 nan 0.000 0.438 213 V N 5.402 125.394 119.914 0.130 0.000 2.506 213 V HA -0.079 4.042 4.120 0.001 0.000 0.296 213 V C 0.996 177.032 176.094 -0.097 0.000 1.004 213 V CA 0.790 62.992 62.300 -0.165 0.000 1.150 213 V CB 0.623 32.416 31.823 -0.050 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.452 121.018 115.700 -0.223 0.000 2.738 214 S HA 0.315 4.786 4.470 0.001 0.000 0.216 214 S C 0.139 174.856 174.600 0.195 0.000 0.968 214 S CA 0.199 58.455 58.200 0.092 0.000 0.879 214 S CB 0.433 63.700 63.200 0.111 0.000 0.837 214 S HN 0.891 nan 8.310 nan 0.000 0.622 215 W N -0.530 120.666 121.300 -0.174 0.000 2.923 215 W HA 0.628 5.288 4.660 0.001 0.000 0.373 215 W C -0.646 175.741 176.519 -0.221 0.000 1.205 215 W CA -0.596 56.608 57.345 -0.235 0.000 1.180 215 W CB 0.378 29.597 29.460 -0.402 0.000 1.477 215 W HN 0.523 nan 8.180 nan 0.000 0.581 216 G N 0.184 109.054 108.800 0.116 0.000 2.579 216 G HA2 0.391 4.351 3.960 0.001 0.000 0.292 216 G HA3 0.391 4.351 3.960 0.001 0.000 0.292 216 G C -2.050 172.966 174.900 0.192 0.000 1.484 216 G CA -0.951 44.154 45.100 0.009 0.000 0.813 216 G HN 0.403 nan 8.290 nan 0.000 0.515 217 E N 0.850 121.163 120.200 0.189 0.000 1.893 217 E HA 0.450 4.801 4.350 0.001 0.000 0.269 217 E C 0.954 177.602 176.600 0.079 0.000 1.129 217 E CA 0.729 57.239 56.400 0.182 0.000 0.904 217 E CB 0.675 30.512 29.700 0.229 0.000 1.077 217 E HN 1.359 nan 8.360 nan 0.000 0.407 221 A N 0.923 123.738 122.820 -0.008 0.000 2.945 221 A HA -0.247 4.074 4.320 0.001 0.000 0.263 221 A C 1.086 178.655 177.584 -0.025 0.000 1.293 221 A CA 2.073 54.104 52.037 -0.009 0.000 0.944 221 A CB -1.535 17.470 19.000 0.008 0.000 1.093 221 A HN 0.946 nan 8.150 nan 0.000 0.786 222 R N -1.228 119.250 120.500 -0.037 0.000 2.234 222 R HA 0.334 4.674 4.340 0.001 0.000 0.102 222 R C 1.956 178.201 176.300 -0.091 0.000 0.560 222 R CA 0.323 56.395 56.100 -0.047 0.000 1.847 222 R CB -0.578 29.701 30.300 -0.035 0.000 0.534 222 R HN 1.333 nan 8.270 nan 0.000 0.684 223 G N 0.890 109.576 108.800 -0.191 0.000 2.340 223 G HA2 -0.325 3.636 3.960 0.001 0.000 0.302 223 G HA3 -0.325 3.636 3.960 0.001 0.000 0.302 223 G C -0.030 174.632 174.900 -0.397 0.000 1.027 223 G CA 1.387 46.352 45.100 -0.224 0.000 0.695 223 G HN 0.238 nan 8.290 nan 0.000 0.541 224 K N -1.285 118.812 120.400 -0.505 0.000 2.350 224 K HA 0.709 5.029 4.320 0.001 0.000 0.241 224 K C -0.878 175.249 176.600 -0.788 0.000 0.994 224 K CA -0.711 55.277 56.287 -0.498 0.000 0.839 224 K CB 1.709 34.099 32.500 -0.184 0.000 1.244 224 K HN 0.135 nan 8.250 nan 0.000 0.443 225 Y N -1.513 118.768 120.300 -0.031 0.000 2.669 225 Y HA 0.438 4.989 4.550 0.001 0.000 0.335 225 Y C 0.693 176.517 175.900 -0.128 0.000 1.116 225 Y CA -1.186 56.888 58.100 -0.045 0.000 1.081 225 Y CB 1.256 39.702 38.460 -0.023 0.000 1.297 225 Y HN 0.685 nan 8.280 nan 0.000 0.484 226 G N 1.556 110.405 108.800 0.081 0.000 2.390 226 G HA2 0.503 4.464 3.960 0.001 0.000 0.270 226 G HA3 0.503 4.464 3.960 0.001 0.000 0.270 226 G C -0.868 173.814 174.900 -0.363 0.000 1.211 226 G CA -0.358 44.639 45.100 -0.173 0.000 0.842 226 G HN 0.328 nan 8.290 nan 0.000 0.519 227 I N 1.839 121.943 120.570 -0.776 0.000 2.354 227 I HA 0.366 4.537 4.170 0.001 0.000 0.292 227 I C -0.813 174.712 176.117 -0.987 0.000 0.989 227 I CA -1.129 59.621 61.300 -0.916 0.000 1.188 227 I CB 0.880 37.921 38.000 -1.599 0.000 1.342 227 I HN 0.351 nan 8.210 nan 0.000 0.457 228 Y N 2.667 122.524 120.300 -0.738 0.000 2.524 228 Y HA 0.382 4.933 4.550 0.001 0.000 0.344 228 Y C 0.791 176.431 175.900 -0.433 0.000 1.012 228 Y CA -0.840 56.848 58.100 -0.686 0.000 1.068 228 Y CB 1.724 39.387 38.460 -1.329 0.000 1.249 228 Y HN 0.404 nan 8.280 nan 0.000 0.468 229 T N 2.844 117.395 114.554 -0.005 0.000 2.814 229 T HA 0.091 4.442 4.350 0.001 0.000 0.297 229 T C -0.026 174.847 174.700 0.289 0.000 0.956 229 T CA -0.625 61.552 62.100 0.129 0.000 1.123 229 T CB 0.118 69.030 68.868 0.074 0.000 0.902 229 T HN 0.345 nan 8.240 nan 0.000 0.528 230 K N 4.058 124.691 120.400 0.389 0.000 2.294 230 K HA 0.128 4.448 4.320 0.001 0.000 0.288 230 K C 1.116 177.936 176.600 0.366 0.000 1.072 230 K CA -0.293 56.257 56.287 0.439 0.000 0.960 230 K CB 0.087 32.759 32.500 0.286 0.000 1.043 230 K HN 0.378 nan 8.250 nan 0.000 0.455 231 V N 3.222 123.340 119.914 0.341 0.000 2.380 231 V HA -0.307 3.813 4.120 0.001 0.000 0.251 231 V C 2.381 178.627 176.094 0.253 0.000 1.063 231 V CA 2.434 64.921 62.300 0.312 0.000 1.055 231 V CB -0.849 31.131 31.823 0.262 0.000 0.657 231 V HN 0.959 nan 8.190 nan 0.000 0.455 232 T N -0.882 113.754 114.554 0.137 0.000 2.803 232 T HA -0.180 4.171 4.350 0.001 0.000 0.269 232 T C 1.794 176.511 174.700 0.027 0.000 1.052 232 T CA 1.433 63.569 62.100 0.060 0.000 1.136 232 T CB -0.521 68.331 68.868 -0.025 0.000 0.864 232 T HN 0.509 nan 8.240 nan 0.000 0.467 233 A N -0.008 122.790 122.820 -0.037 0.000 2.216 233 A HA 0.348 4.669 4.320 0.001 0.000 0.214 233 A C 1.235 178.521 177.584 -0.497 0.000 1.160 233 A CA 0.410 52.266 52.037 -0.301 0.000 0.725 233 A CB -0.731 17.982 19.000 -0.478 0.000 0.784 233 A HN 0.610 nan 8.150 nan 0.000 0.472 234 F N -1.863 118.160 119.950 0.122 0.000 2.825 234 F HA 0.303 4.830 4.527 0.001 0.000 0.322 234 F C 1.184 177.155 175.800 0.286 0.000 1.127 234 F CA -0.448 57.677 58.000 0.208 0.000 1.164 234 F CB -0.028 39.051 39.000 0.132 0.000 1.101 234 F HN 0.011 nan 8.300 nan 0.000 0.529 235 L N 0.093 121.504 121.223 0.312 0.000 2.042 235 L HA -0.229 4.112 4.340 0.001 0.000 0.210 235 L C 2.334 179.337 176.870 0.222 0.000 1.076 235 L CA 1.637 56.623 54.840 0.243 0.000 0.749 235 L CB -0.439 41.714 42.059 0.157 0.000 0.893 235 L HN 0.132 nan 8.230 nan 0.000 0.432 236 K N -1.159 119.371 120.400 0.217 0.000 2.103 236 K HA -0.200 4.121 4.320 0.001 0.000 0.204 236 K C 1.949 178.679 176.600 0.217 0.000 1.052 236 K CA 1.493 57.884 56.287 0.172 0.000 0.945 236 K CB -0.261 32.322 32.500 0.139 0.000 0.722 236 K HN 0.304 nan 8.250 nan 0.000 0.443 237 W N 2.030 123.427 121.300 0.161 0.000 2.355 237 W HA -0.167 4.494 4.660 0.001 0.000 0.309 237 W C 1.632 178.230 176.519 0.131 0.000 1.206 237 W CA 1.363 58.820 57.345 0.186 0.000 1.284 237 W CB -0.182 29.502 29.460 0.374 0.000 1.145 237 W HN -0.098 nan 8.180 nan 0.000 0.502 238 I N 0.453 121.288 120.570 0.441 0.000 2.127 238 I HA -0.343 3.828 4.170 0.001 0.000 0.241 238 I C 2.100 178.202 176.117 -0.025 0.000 1.075 238 I CA 2.114 63.545 61.300 0.219 0.000 1.334 238 I CB -0.760 37.418 38.000 0.297 0.000 1.040 238 I HN -0.076 nan 8.210 nan 0.000 0.405 239 D N 0.475 120.887 120.400 0.020 0.000 2.104 239 D HA -0.173 4.467 4.640 0.001 0.000 0.194 239 D C 2.390 178.621 176.300 -0.115 0.000 0.994 239 D CA 1.263 55.239 54.000 -0.040 0.000 0.830 239 D CB 0.016 40.824 40.800 0.012 0.000 0.959 239 D HN 0.104 nan 8.370 nan 0.000 0.452 240 R N -0.159 120.267 120.500 -0.124 0.000 2.091 240 R HA -0.067 4.274 4.340 0.001 0.000 0.238 240 R C 2.359 178.498 176.300 -0.269 0.000 1.136 240 R CA 1.245 57.240 56.100 -0.174 0.000 0.959 240 R CB -0.256 29.938 30.300 -0.176 0.000 0.856 240 R HN 0.110 nan 8.270 nan 0.000 0.437 241 S N 0.819 116.277 115.700 -0.403 0.000 2.399 241 S HA -0.079 4.392 4.470 0.001 0.000 0.231 241 S C 1.748 176.098 174.600 -0.415 0.000 1.022 241 S CA 1.164 59.097 58.200 -0.446 0.000 0.983 241 S CB -0.015 62.830 63.200 -0.591 0.000 0.803 241 S HN 0.287 nan 8.310 nan 0.000 0.480 242 M N 0.345 119.621 119.600 -0.541 0.000 2.659 242 M HA 0.087 4.568 4.480 0.001 0.000 0.243 242 M C 1.410 177.544 176.300 -0.277 0.000 1.111 242 M CA 0.793 55.588 55.300 -0.840 0.000 1.070 242 M CB -0.124 32.035 32.600 -0.736 0.000 1.525 242 M HN 0.055 nan 8.290 nan 0.000 0.517 243 K N -0.212 120.088 120.400 -0.166 0.000 2.361 243 K HA 0.061 4.382 4.320 0.001 0.000 0.194 243 K C 0.878 177.454 176.600 -0.041 0.000 1.032 243 K CA 0.479 56.724 56.287 -0.070 0.000 1.048 243 K CB 0.498 32.954 32.500 -0.073 0.000 0.842 243 K HN 0.340 nan 8.250 nan 0.000 0.526 244 T N 0.000 114.528 114.554 -0.043 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 244 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658