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 3h7u_1_A DATA FIRST_RESID 4 DATA SEQUENCE AITFFKLNTG AKFPSVGLGT WQASPGLVGD AVAAAVKIGY RHIDCAQIYG DATA SEQUENCE NEKEIGAVLK KLFEDRVVKR EDLFITSKLW CTDHDPQDVP EALNRTLKDL DATA SEQUENCE QLEYVDLYLI HWPARIKKGS VGIKPENLLP VDIPSTWKAM EALYDSGKAR DATA SEQUENCE AIGVSNFSTK KLADLLELAR VPPAVNQVEC HPSWRQTKLQ EFCKSKGVHL DATA SEQUENCE SAYSPLGSPG TTWLKSDVLK NPILNMVAEK LGKSPAQVAL RWGLQMGHSV DATA SEQUENCE LPKSTNEGRI KENFNVFDWS IPDYMFAKFA EIEQARLVTG SFLVHETLSP DATA SEQUENCE YKSIEELWDG EI 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.503 177.584 -0.134 0.000 1.274 4 A CA 0.000 51.954 52.037 -0.139 0.000 0.836 4 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 5 I N 1.507 121.908 120.570 -0.283 0.000 6.631 5 I HA -0.240 3.929 4.170 -0.002 0.000 0.126 5 I C 1.031 176.955 176.117 -0.322 0.000 1.826 5 I CA 0.780 61.841 61.300 -0.398 0.000 2.046 5 I CB -2.281 35.526 38.000 -0.322 0.000 3.516 5 I HN 0.646 nan 8.210 nan 0.000 0.172 6 T N -0.811 113.481 114.554 -0.436 0.000 3.065 6 T HA 0.354 4.703 4.350 -0.002 0.000 0.252 6 T C 0.211 174.814 174.700 -0.161 0.000 1.099 6 T CA 0.711 62.553 62.100 -0.430 0.000 1.063 6 T CB 0.097 68.661 68.868 -0.507 0.000 0.948 6 T HN 0.699 nan 8.240 nan 0.000 0.506 7 F N -0.903 118.808 119.950 -0.399 0.000 2.741 7 F HA 0.752 5.281 4.527 0.004 0.000 0.311 7 F C -2.216 173.258 175.800 -0.543 0.000 1.149 7 F CA -2.671 55.137 58.000 -0.320 0.000 0.930 7 F CB 0.782 39.679 39.000 -0.172 0.000 1.312 7 F HN -0.153 nan 8.300 nan 0.000 0.450 8 F N 1.303 121.303 119.950 0.083 0.000 2.551 8 F HA 0.545 5.069 4.527 -0.005 0.000 0.316 8 F C -0.211 175.686 175.800 0.163 0.000 1.089 8 F CA -0.942 57.058 58.000 0.001 0.000 0.915 8 F CB 2.365 41.279 39.000 -0.143 0.000 1.186 8 F HN 0.564 nan 8.300 nan 0.000 0.456 9 K N 3.374 123.964 120.400 0.318 0.000 2.234 9 K HA 0.540 4.859 4.320 -0.002 0.000 0.282 9 K C -0.818 175.872 176.600 0.150 0.000 1.039 9 K CA -0.320 56.111 56.287 0.240 0.000 0.928 9 K CB 0.634 33.256 32.500 0.203 0.000 1.039 9 K HN 0.617 nan 8.250 nan 0.000 0.470 10 L N 3.157 124.443 121.223 0.105 0.000 2.439 10 L HA 0.142 4.481 4.340 -0.002 0.000 0.259 10 L C 1.507 178.415 176.870 0.063 0.000 1.129 10 L CA -0.767 54.105 54.840 0.054 0.000 0.803 10 L CB 0.636 42.706 42.059 0.017 0.000 1.161 10 L HN 0.808 nan 8.230 nan 0.000 0.462 11 N N -0.889 117.837 118.700 0.043 0.000 2.519 11 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 11 N C 1.174 176.712 175.510 0.046 0.000 1.062 11 N CA 1.305 54.376 53.050 0.035 0.000 0.910 11 N CB -0.806 37.688 38.487 0.012 0.000 0.958 11 N HN 0.778 nan 8.380 nan 0.000 0.445 12 T N -5.281 109.312 114.554 0.066 0.000 3.113 12 T HA 0.347 4.696 4.350 -0.002 0.000 0.256 12 T C 1.531 176.283 174.700 0.085 0.000 1.131 12 T CA 0.518 62.678 62.100 0.100 0.000 1.074 12 T CB -0.317 68.641 68.868 0.149 0.000 0.944 12 T HN 0.433 nan 8.240 nan 0.000 0.516 13 G N 1.160 110.006 108.800 0.076 0.000 2.213 13 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.236 13 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.236 13 G C 0.363 175.309 174.900 0.077 0.000 0.991 13 G CA -0.137 45.004 45.100 0.068 0.000 0.629 13 G HN 1.177 nan 8.290 nan 0.000 0.517 14 A N 0.492 123.374 122.820 0.103 0.000 2.462 14 A HA 0.592 4.911 4.320 -0.002 0.000 0.243 14 A C 0.540 178.218 177.584 0.158 0.000 1.076 14 A CA 0.453 52.573 52.037 0.138 0.000 0.773 14 A CB 0.279 19.407 19.000 0.214 0.000 1.010 14 A HN 0.424 nan 8.150 nan 0.000 0.493 15 K N 1.064 121.541 120.400 0.129 0.000 2.258 15 K HA 0.301 4.620 4.320 -0.002 0.000 0.284 15 K C -1.265 175.457 176.600 0.203 0.000 1.051 15 K CA 0.065 56.412 56.287 0.101 0.000 0.923 15 K CB 0.811 33.188 32.500 -0.205 0.000 1.046 15 K HN 0.520 nan 8.250 nan 0.000 0.474 16 F N 5.908 125.827 119.950 -0.050 0.000 2.361 16 F HA 0.343 4.866 4.527 -0.006 0.000 0.364 16 F C -2.388 173.338 175.800 -0.124 0.000 1.117 16 F CA -3.243 54.518 58.000 -0.398 0.000 1.071 16 F CB 0.847 39.561 39.000 -0.476 0.000 1.188 16 F HN 0.354 nan 8.300 nan 0.000 0.464 17 P HA 0.045 nan 4.420 nan 0.000 0.265 17 P C 0.409 177.652 177.300 -0.094 0.000 1.193 17 P CA 0.325 63.401 63.100 -0.039 0.000 0.765 17 P CB 0.690 32.457 31.700 0.111 0.000 0.823 18 S N 1.312 117.047 115.700 0.060 0.000 2.453 18 S HA 0.021 4.490 4.470 -0.002 0.000 0.231 18 S C 0.619 175.328 174.600 0.182 0.000 1.005 18 S CA 0.412 58.720 58.200 0.179 0.000 0.949 18 S CB -0.280 63.010 63.200 0.151 0.000 0.774 18 S HN 0.234 nan 8.310 nan 0.000 0.510 19 V N 1.507 121.536 119.914 0.191 0.000 2.409 19 V HA 0.757 4.876 4.120 -0.002 0.000 0.291 19 V C 0.422 176.570 176.094 0.090 0.000 1.020 19 V CA -0.341 62.052 62.300 0.154 0.000 0.848 19 V CB 1.069 32.995 31.823 0.171 0.000 0.990 19 V HN 0.426 nan 8.190 nan 0.000 0.430 20 G N 3.237 111.939 108.800 -0.162 0.000 2.448 20 G HA2 0.626 4.585 3.960 -0.002 0.000 0.324 20 G HA3 0.626 4.585 3.960 -0.002 0.000 0.324 20 G C -1.329 173.603 174.900 0.053 0.000 1.203 20 G CA -0.820 43.990 45.100 -0.483 0.000 0.954 20 G HN 0.607 nan 8.290 nan 0.000 0.480 21 L N 2.255 123.565 121.223 0.144 0.000 2.313 21 L HA 0.611 4.950 4.340 -0.002 0.000 0.282 21 L C 0.925 177.844 176.870 0.081 0.000 1.092 21 L CA -0.166 54.713 54.840 0.064 0.000 0.831 21 L CB 0.474 42.429 42.059 -0.173 0.000 1.159 21 L HN 0.549 nan 8.230 nan 0.000 0.442 22 G N 2.297 111.163 108.800 0.110 0.000 2.503 22 G HA2 0.410 4.369 3.960 -0.002 0.000 0.257 22 G HA3 0.410 4.369 3.960 -0.002 0.000 0.257 22 G C 0.447 175.417 174.900 0.117 0.000 1.214 22 G CA 0.277 45.468 45.100 0.152 0.000 0.839 22 G HN 0.821 nan 8.290 nan 0.000 0.559 23 T N -2.401 112.253 114.554 0.165 0.000 3.144 23 T HA 0.067 4.416 4.350 -0.002 0.000 0.290 23 T C 0.056 174.769 174.700 0.022 0.000 0.966 23 T CA -0.559 61.618 62.100 0.129 0.000 0.907 23 T CB -0.134 68.862 68.868 0.214 0.000 1.152 23 T HN 0.448 nan 8.240 nan 0.000 0.532 24 W N 3.518 124.529 121.300 -0.483 0.000 2.251 24 W HA 0.389 5.048 4.660 -0.002 0.000 0.327 24 W C 0.585 176.889 176.519 -0.357 0.000 1.361 24 W CA -0.192 56.625 57.345 -0.881 0.000 1.234 24 W CB -0.026 28.873 29.460 -0.935 0.000 1.212 24 W HN 0.541 nan 8.180 nan 0.000 0.557 25 Q N 1.987 121.487 119.800 -0.499 0.000 2.489 25 Q HA -0.235 4.104 4.340 -0.002 0.000 0.259 25 Q C -0.105 175.742 176.000 -0.254 0.000 0.934 25 Q CA 1.015 56.521 55.803 -0.495 0.000 1.131 25 Q CB -2.061 26.174 28.738 -0.839 0.000 1.472 25 Q HN 0.596 nan 8.270 nan 0.000 0.560 26 A N 1.473 124.209 122.820 -0.140 0.000 2.279 26 A HA 0.543 4.862 4.320 -0.002 0.000 0.306 26 A C 0.661 178.221 177.584 -0.041 0.000 1.300 26 A CA 0.159 52.151 52.037 -0.075 0.000 0.925 26 A CB 0.535 19.514 19.000 -0.035 0.000 1.152 26 A HN 0.421 nan 8.150 nan 0.000 0.544 27 S N 3.148 118.819 115.700 -0.049 0.000 2.576 27 S HA 0.223 4.692 4.470 -0.002 0.000 0.272 27 S C -1.737 172.858 174.600 -0.009 0.000 1.352 27 S CA -0.516 57.667 58.200 -0.029 0.000 1.021 27 S CB 0.269 63.448 63.200 -0.036 0.000 0.887 27 S HN 0.435 nan 8.310 nan 0.000 0.542 28 P HA -0.027 nan 4.420 nan 0.000 0.216 28 P C 1.587 178.885 177.300 -0.004 0.000 1.150 28 P CA 1.705 64.809 63.100 0.006 0.000 0.843 28 P CB -0.428 31.277 31.700 0.009 0.000 0.787 29 G N -1.352 107.441 108.800 -0.011 0.000 2.511 29 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.217 29 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.217 29 G C 1.292 176.180 174.900 -0.020 0.000 1.133 29 G CA 0.341 45.432 45.100 -0.015 0.000 0.792 29 G HN 0.250 nan 8.290 nan 0.000 0.539 30 L N -0.420 120.789 121.223 -0.024 0.000 2.575 30 L HA 0.235 4.574 4.340 -0.002 0.000 0.228 30 L C 2.514 179.365 176.870 -0.031 0.000 1.075 30 L CA -0.065 54.757 54.840 -0.030 0.000 0.867 30 L CB 0.306 42.342 42.059 -0.038 0.000 1.097 30 L HN 0.090 nan 8.230 nan 0.000 0.485 31 V N 0.484 120.384 119.914 -0.023 0.000 2.515 31 V HA -0.115 4.003 4.120 -0.002 0.000 0.250 31 V C 2.298 178.375 176.094 -0.029 0.000 1.058 31 V CA 2.117 64.405 62.300 -0.020 0.000 1.064 31 V CB -0.221 31.605 31.823 0.006 0.000 0.675 31 V HN 0.474 nan 8.190 nan 0.000 0.461 32 G N -0.677 108.106 108.800 -0.028 0.000 2.421 32 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 32 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 32 G C 1.279 176.149 174.900 -0.049 0.000 1.171 32 G CA 1.010 46.087 45.100 -0.038 0.000 0.775 32 G HN 0.538 nan 8.290 nan 0.000 0.543 33 D N 0.837 121.211 120.400 -0.044 0.000 2.178 33 D HA 0.028 4.667 4.640 -0.002 0.000 0.202 33 D C 2.758 179.022 176.300 -0.061 0.000 0.974 33 D CA 1.022 54.994 54.000 -0.047 0.000 0.841 33 D CB -0.307 40.471 40.800 -0.037 0.000 0.953 33 D HN 0.306 nan 8.370 nan 0.000 0.478 34 A N 0.511 123.291 122.820 -0.066 0.000 1.873 34 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 34 A C 2.513 180.019 177.584 -0.130 0.000 1.186 34 A CA 1.141 53.123 52.037 -0.093 0.000 0.616 34 A CB -0.761 18.189 19.000 -0.084 0.000 0.823 34 A HN 0.133 nan 8.150 nan 0.000 0.442 35 V N 0.000 119.851 119.914 -0.106 0.000 2.343 35 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 35 V C 3.068 179.091 176.094 -0.117 0.000 1.051 35 V CA 1.992 64.222 62.300 -0.116 0.000 1.036 35 V CB -1.287 30.491 31.823 -0.075 0.000 0.654 35 V HN 0.622 nan 8.190 nan 0.000 0.451 36 A N 0.012 122.776 122.820 -0.094 0.000 1.883 36 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 36 A C 2.431 179.969 177.584 -0.075 0.000 1.186 36 A CA 2.257 54.247 52.037 -0.080 0.000 0.624 36 A CB -0.843 18.119 19.000 -0.064 0.000 0.822 36 A HN 0.582 nan 8.150 nan 0.000 0.444 37 A N -0.265 122.506 122.820 -0.083 0.000 1.902 37 A HA 0.179 4.498 4.320 -0.002 0.000 0.217 37 A C 2.513 180.036 177.584 -0.101 0.000 1.181 37 A CA 2.093 54.087 52.037 -0.072 0.000 0.623 37 A CB -1.022 17.939 19.000 -0.065 0.000 0.818 37 A HN 1.053 nan 8.150 nan 0.000 0.443 38 A N -0.520 122.175 122.820 -0.208 0.000 1.877 38 A HA -0.032 4.286 4.320 -0.002 0.000 0.216 38 A C 2.228 179.726 177.584 -0.142 0.000 1.186 38 A CA 1.883 53.690 52.037 -0.384 0.000 0.620 38 A CB -1.022 17.499 19.000 -0.798 0.000 0.822 38 A HN 0.415 nan 8.150 nan 0.000 0.443 39 V N 0.125 119.982 119.914 -0.095 0.000 2.407 39 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 39 V C 2.434 178.527 176.094 -0.001 0.000 1.055 39 V CA 2.329 64.620 62.300 -0.016 0.000 1.049 39 V CB -0.691 31.124 31.823 -0.013 0.000 0.662 39 V HN 0.540 nan 8.190 nan 0.000 0.455 40 K N -0.247 120.145 120.400 -0.013 0.000 2.097 40 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 40 K C 2.009 178.625 176.600 0.027 0.000 1.049 40 K CA 1.503 57.796 56.287 0.009 0.000 0.933 40 K CB -0.273 32.228 32.500 0.002 0.000 0.717 40 K HN 0.387 nan 8.250 nan 0.000 0.442 41 I N -0.534 120.050 120.570 0.023 0.000 2.493 41 I HA -0.159 4.010 4.170 -0.002 0.000 0.254 41 I C 1.382 177.512 176.117 0.022 0.000 1.160 41 I CA 1.245 62.579 61.300 0.055 0.000 1.445 41 I CB 0.154 38.211 38.000 0.096 0.000 1.086 41 I HN 0.496 nan 8.210 nan 0.000 0.433 42 G N -1.358 107.400 108.800 -0.071 0.000 2.273 42 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.162 42 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.162 42 G C -0.023 174.698 174.900 -0.298 0.000 1.006 42 G CA -0.741 44.314 45.100 -0.076 0.000 0.704 42 G HN 0.084 nan 8.290 nan 0.000 0.487 43 Y N 1.097 120.966 120.300 -0.718 0.000 2.597 43 Y HA 0.470 5.019 4.550 -0.001 0.000 0.336 43 Y C 1.644 177.517 175.900 -0.046 0.000 1.216 43 Y CA 0.260 58.094 58.100 -0.443 0.000 1.463 43 Y CB 0.614 38.889 38.460 -0.310 0.000 1.303 43 Y HN -0.003 nan 8.280 nan 0.000 0.576 44 R N 1.982 122.642 120.500 0.268 0.000 2.629 44 R HA 0.115 4.454 4.340 -0.002 0.000 0.408 44 R C -0.965 175.571 176.300 0.395 0.000 1.057 44 R CA -0.153 56.114 56.100 0.278 0.000 1.119 44 R CB -0.056 30.381 30.300 0.228 0.000 1.403 44 R HN 0.839 nan 8.270 nan 0.000 0.576 45 H N -0.052 119.190 119.070 0.286 0.000 3.083 45 H HA 0.365 4.919 4.556 -0.004 0.000 0.339 45 H C -1.225 174.284 175.328 0.302 0.000 1.020 45 H CA -0.613 55.625 56.048 0.317 0.000 1.360 45 H CB 1.365 31.230 29.762 0.171 0.000 1.811 45 H HN -0.148 nan 8.280 nan 0.000 0.493 46 I N 4.188 125.088 120.570 0.550 0.000 2.436 46 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 46 I C -0.419 175.958 176.117 0.434 0.000 1.010 46 I CA -0.527 60.976 61.300 0.338 0.000 1.098 46 I CB 1.450 39.579 38.000 0.215 0.000 1.266 46 I HN 0.712 nan 8.210 nan 0.000 0.434 47 D N 5.310 125.910 120.400 0.334 0.000 2.317 47 D HA 0.494 5.133 4.640 -0.002 0.000 0.234 47 D C -0.770 175.729 176.300 0.332 0.000 1.112 47 D CA 0.125 54.349 54.000 0.373 0.000 0.840 47 D CB 0.891 41.901 40.800 0.349 0.000 1.078 47 D HN 0.501 nan 8.370 nan 0.000 0.486 48 C N 2.841 122.307 119.300 0.276 0.000 2.771 48 C HA 1.040 5.499 4.460 -0.002 0.000 0.333 48 C C -0.244 174.733 174.990 -0.021 0.000 1.267 48 C CA -0.602 58.542 59.018 0.210 0.000 1.721 48 C CB 0.964 28.802 27.740 0.162 0.000 2.222 48 C HN 0.789 nan 8.230 nan 0.000 0.485 49 A N 0.253 122.923 122.820 -0.251 0.000 2.577 49 A HA 0.508 4.827 4.320 -0.002 0.000 0.297 49 A C 0.303 177.745 177.584 -0.237 0.000 1.060 49 A CA -0.159 51.609 52.037 -0.448 0.000 0.697 49 A CB 0.979 19.322 19.000 -1.095 0.000 1.281 49 A HN 0.827 nan 8.150 nan 0.000 0.402 50 Q N 0.891 120.668 119.800 -0.038 0.000 2.096 50 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 50 Q C 1.223 177.193 176.000 -0.049 0.000 0.982 50 Q CA 2.369 58.187 55.803 0.024 0.000 0.850 50 Q CB -0.073 28.740 28.738 0.126 0.000 0.901 50 Q HN 0.875 nan 8.270 nan 0.000 0.422 51 I N 0.835 121.309 120.570 -0.159 0.000 2.916 51 I HA -0.194 3.975 4.170 -0.002 0.000 0.267 51 I C 1.055 177.161 176.117 -0.019 0.000 1.263 51 I CA 0.700 61.805 61.300 -0.326 0.000 1.471 51 I CB -0.347 37.098 38.000 -0.926 0.000 1.089 51 I HN 0.141 nan 8.210 nan 0.000 0.468 52 Y N 0.980 121.299 120.300 0.032 0.000 2.571 52 Y HA 0.262 4.810 4.550 -0.003 0.000 0.294 52 Y C 2.184 178.126 175.900 0.071 0.000 1.141 52 Y CA -0.009 58.164 58.100 0.122 0.000 1.308 52 Y CB -1.222 37.354 38.460 0.194 0.000 1.002 52 Y HN 0.284 nan 8.280 nan 0.000 0.551 53 G N 1.312 110.208 108.800 0.160 0.000 2.160 53 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.251 53 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.251 53 G C 0.430 175.382 174.900 0.088 0.000 1.008 53 G CA 0.660 45.814 45.100 0.090 0.000 0.724 53 G HN 0.528 nan 8.290 nan 0.000 0.514 54 N N -1.136 117.633 118.700 0.115 0.000 2.142 54 N HA 0.110 4.849 4.740 -0.002 0.000 0.233 54 N C 0.917 176.477 175.510 0.083 0.000 1.335 54 N CA 0.469 53.574 53.050 0.092 0.000 0.837 54 N CB -0.018 38.531 38.487 0.104 0.000 1.238 54 N HN 0.376 nan 8.380 nan 0.000 0.501 55 E N 1.202 121.451 120.200 0.081 0.000 2.150 55 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 55 E C 1.044 177.670 176.600 0.043 0.000 0.985 55 E CA 0.867 57.308 56.400 0.067 0.000 0.814 55 E CB 0.110 29.849 29.700 0.064 0.000 0.752 55 E HN 0.408 nan 8.360 nan 0.000 0.466 56 K N 0.760 121.182 120.400 0.036 0.000 2.057 56 K HA -0.180 4.138 4.320 -0.002 0.000 0.207 56 K C 2.006 178.614 176.600 0.013 0.000 1.049 56 K CA 1.315 57.615 56.287 0.022 0.000 0.931 56 K CB 0.001 32.514 32.500 0.021 0.000 0.714 56 K HN -0.007 nan 8.250 nan 0.000 0.440 57 E N 0.765 120.975 120.200 0.016 0.000 2.152 57 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 57 E C 1.821 178.418 176.600 -0.005 0.000 0.983 57 E CA 0.748 57.151 56.400 0.005 0.000 0.818 57 E CB -0.061 29.643 29.700 0.008 0.000 0.758 57 E HN 0.251 nan 8.360 nan 0.000 0.467 58 I N 0.367 120.942 120.570 0.008 0.000 2.179 58 I HA -0.202 3.967 4.170 -0.002 0.000 0.242 58 I C 2.387 178.487 176.117 -0.029 0.000 1.088 58 I CA 1.336 62.634 61.300 -0.003 0.000 1.357 58 I CB -0.606 37.412 38.000 0.031 0.000 1.051 58 I HN 0.205 nan 8.210 nan 0.000 0.409 59 G N 0.501 109.292 108.800 -0.014 0.000 2.440 59 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 59 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 59 G C 1.859 176.731 174.900 -0.047 0.000 1.154 59 G CA 0.863 45.948 45.100 -0.025 0.000 0.767 59 G HN 0.499 nan 8.290 nan 0.000 0.552 60 A N -0.137 122.662 122.820 -0.035 0.000 1.933 60 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 60 A C 2.574 180.116 177.584 -0.070 0.000 1.175 60 A CA 1.814 53.828 52.037 -0.039 0.000 0.628 60 A CB -0.703 18.283 19.000 -0.024 0.000 0.814 60 A HN 0.434 nan 8.150 nan 0.000 0.444 61 V N -0.035 119.829 119.914 -0.084 0.000 2.488 61 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 61 V C 2.359 178.327 176.094 -0.210 0.000 1.046 61 V CA 1.654 63.885 62.300 -0.115 0.000 1.053 61 V CB -0.390 31.378 31.823 -0.091 0.000 0.679 61 V HN 0.584 nan 8.190 nan 0.000 0.458 62 L N 0.164 121.227 121.223 -0.267 0.000 2.042 62 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 62 L C 2.725 179.158 176.870 -0.729 0.000 1.076 62 L CA 2.115 56.611 54.840 -0.573 0.000 0.749 62 L CB -0.861 40.924 42.059 -0.456 0.000 0.893 62 L HN 0.307 nan 8.230 nan 0.000 0.432 63 K N 1.377 121.600 120.400 -0.295 0.000 2.032 63 K HA -0.272 4.047 4.320 -0.002 0.000 0.209 63 K C 2.122 178.669 176.600 -0.088 0.000 1.048 63 K CA 1.975 58.206 56.287 -0.093 0.000 0.927 63 K CB -0.135 32.359 32.500 -0.010 0.000 0.712 63 K HN 0.221 nan 8.250 nan 0.000 0.441 64 K N 0.639 120.970 120.400 -0.114 0.000 2.057 64 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 64 K C 2.393 178.945 176.600 -0.080 0.000 1.049 64 K CA 1.147 57.392 56.287 -0.070 0.000 0.931 64 K CB -0.120 32.341 32.500 -0.064 0.000 0.714 64 K HN 0.140 nan 8.250 nan 0.000 0.440 65 L N 0.214 121.328 121.223 -0.181 0.000 2.083 65 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 65 L C 2.289 179.152 176.870 -0.012 0.000 1.083 65 L CA 0.994 55.747 54.840 -0.146 0.000 0.752 65 L CB -0.461 41.453 42.059 -0.242 0.000 0.899 65 L HN 0.141 nan 8.230 nan 0.000 0.433 66 F N 0.161 120.114 119.950 0.005 0.000 2.113 66 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 66 F C 2.644 178.448 175.800 0.006 0.000 1.103 66 F CA 1.208 59.212 58.000 0.006 0.000 1.248 66 F CB -0.975 38.026 39.000 0.002 0.000 0.999 66 F HN 0.136 nan 8.300 nan 0.000 0.475 67 E N 0.246 120.556 120.200 0.183 0.000 2.085 67 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 67 E C 1.079 177.722 176.600 0.071 0.000 0.994 67 E CA 1.643 58.104 56.400 0.103 0.000 0.801 67 E CB -0.094 29.645 29.700 0.065 0.000 0.743 67 E HN 0.217 nan 8.360 nan 0.000 0.453 68 D N -0.171 120.263 120.400 0.056 0.000 2.349 68 D HA 0.016 4.654 4.640 -0.002 0.000 0.224 68 D C 0.073 176.402 176.300 0.050 0.000 1.029 68 D CA 0.245 54.269 54.000 0.039 0.000 0.879 68 D CB 0.089 40.901 40.800 0.019 0.000 0.906 68 D HN 0.167 nan 8.370 nan 0.000 0.528 69 R N -1.106 119.439 120.500 0.077 0.000 3.776 69 R HA -0.149 4.190 4.340 -0.002 0.000 0.312 69 R C 1.042 177.386 176.300 0.074 0.000 1.181 69 R CA 0.035 56.182 56.100 0.078 0.000 0.836 69 R CB -2.394 27.938 30.300 0.053 0.000 1.324 69 R HN 0.139 nan 8.270 nan 0.000 0.501 70 V N 0.130 120.089 119.914 0.074 0.000 2.358 70 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 70 V C 1.308 177.456 176.094 0.089 0.000 1.047 70 V CA 1.979 64.317 62.300 0.063 0.000 1.035 70 V CB -0.060 31.784 31.823 0.035 0.000 0.658 70 V HN 0.356 nan 8.190 nan 0.000 0.452 71 V N -3.737 116.263 119.914 0.144 0.000 3.216 71 V HA 0.556 4.675 4.120 -0.002 0.000 0.302 71 V C -1.072 175.171 176.094 0.248 0.000 1.286 71 V CA -1.498 60.908 62.300 0.178 0.000 1.048 71 V CB 2.115 34.056 31.823 0.196 0.000 1.081 71 V HN 0.131 nan 8.190 nan 0.000 0.442 72 K N 0.502 120.988 120.400 0.143 0.000 2.118 72 K HA 0.544 4.862 4.320 -0.002 0.000 0.254 72 K C 0.721 177.268 176.600 -0.089 0.000 0.961 72 K CA -0.881 55.411 56.287 0.009 0.000 0.876 72 K CB 1.981 34.468 32.500 -0.021 0.000 1.077 72 K HN 0.765 nan 8.250 nan 0.000 0.440 73 R N 2.341 122.528 120.500 -0.522 0.000 2.103 73 R HA -0.203 4.136 4.340 -0.002 0.000 0.242 73 R C 1.673 177.909 176.300 -0.106 0.000 1.142 73 R CA 2.248 58.007 56.100 -0.567 0.000 0.960 73 R CB -0.221 29.652 30.300 -0.711 0.000 0.858 73 R HN 0.778 nan 8.270 nan 0.000 0.439 74 E N -0.399 119.772 120.200 -0.049 0.000 2.338 74 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 74 E C 0.277 176.918 176.600 0.067 0.000 1.007 74 E CA 1.290 57.715 56.400 0.041 0.000 0.849 74 E CB -0.147 29.558 29.700 0.007 0.000 0.774 74 E HN 0.457 nan 8.360 nan 0.000 0.506 75 D N 0.497 120.940 120.400 0.071 0.000 2.349 75 D HA 0.111 4.750 4.640 -0.002 0.000 0.214 75 D C 0.057 176.455 176.300 0.164 0.000 1.063 75 D CA -0.066 53.996 54.000 0.103 0.000 0.847 75 D CB 0.320 41.171 40.800 0.084 0.000 0.933 75 D HN 0.123 nan 8.370 nan 0.000 0.513 76 L N 0.276 121.611 121.223 0.188 0.000 2.322 76 L HA 0.415 4.754 4.340 -0.002 0.000 0.279 76 L C -1.147 175.876 176.870 0.255 0.000 1.036 76 L CA -0.811 54.176 54.840 0.246 0.000 0.807 76 L CB 1.529 43.757 42.059 0.282 0.000 1.226 76 L HN -0.228 nan 8.230 nan 0.000 0.433 77 F N 5.619 125.684 119.950 0.192 0.000 2.375 77 F HA 0.555 5.083 4.527 0.002 0.000 0.361 77 F C -0.688 175.240 175.800 0.212 0.000 1.117 77 F CA -0.704 57.408 58.000 0.187 0.000 1.037 77 F CB 0.721 39.823 39.000 0.169 0.000 1.192 77 F HN 0.179 nan 8.300 nan 0.000 0.452 78 I N 5.269 125.888 120.570 0.082 0.000 2.362 78 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 78 I C -0.097 176.123 176.117 0.171 0.000 0.994 78 I CA -0.374 61.034 61.300 0.180 0.000 1.158 78 I CB 1.488 39.522 38.000 0.056 0.000 1.315 78 I HN 0.456 nan 8.210 nan 0.000 0.451 79 T N 4.733 119.503 114.554 0.360 0.000 2.824 79 T HA 0.507 4.856 4.350 -0.002 0.000 0.280 79 T C 0.117 174.970 174.700 0.256 0.000 0.995 79 T CA -0.332 61.974 62.100 0.343 0.000 1.009 79 T CB 2.004 71.157 68.868 0.475 0.000 0.955 79 T HN 0.650 nan 8.240 nan 0.000 0.452 80 S N 1.828 117.681 115.700 0.256 0.000 2.740 80 S HA 0.761 5.230 4.470 -0.002 0.000 0.300 80 S C -1.657 173.059 174.600 0.194 0.000 1.147 80 S CA -0.887 57.452 58.200 0.232 0.000 0.871 80 S CB 1.091 64.446 63.200 0.258 0.000 1.173 80 S HN 0.626 nan 8.310 nan 0.000 0.510 81 K N 1.114 121.550 120.400 0.061 0.000 2.501 81 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 81 K C -1.723 174.826 176.600 -0.085 0.000 0.934 81 K CA -0.763 55.406 56.287 -0.197 0.000 0.797 81 K CB 1.953 34.233 32.500 -0.367 0.000 1.270 81 K HN 0.434 nan 8.250 nan 0.000 0.431 82 L N 3.554 124.577 121.223 -0.333 0.000 2.315 82 L HA 0.228 4.567 4.340 -0.002 0.000 0.283 82 L C -0.282 176.785 176.870 0.329 0.000 1.089 82 L CA -0.033 54.795 54.840 -0.020 0.000 0.833 82 L CB 0.187 42.115 42.059 -0.219 0.000 1.170 82 L HN 0.638 nan 8.230 nan 0.000 0.442 83 W N 5.794 127.234 121.300 0.234 0.000 2.161 83 W HA 0.087 4.746 4.660 -0.003 0.000 0.344 83 W C 0.793 177.481 176.519 0.282 0.000 1.262 83 W CA -0.930 56.572 57.345 0.261 0.000 1.270 83 W CB 1.307 30.874 29.460 0.178 0.000 1.126 83 W HN 0.642 nan 8.180 nan 0.000 0.598 84 C N 1.543 120.155 119.300 -1.146 0.000 2.409 84 C HA -0.196 4.263 4.460 -0.002 0.000 0.288 84 C C 2.571 177.259 174.990 -0.503 0.000 1.395 84 C CA 1.776 60.248 59.018 -0.909 0.000 1.792 84 C CB -1.917 25.135 27.740 -1.148 0.000 1.847 84 C HN 0.756 nan 8.230 nan 0.000 0.534 85 T N -2.395 112.011 114.554 -0.246 0.000 3.085 85 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 85 T C 0.477 175.234 174.700 0.095 0.000 1.127 85 T CA 1.249 63.365 62.100 0.028 0.000 1.103 85 T CB -0.246 68.757 68.868 0.224 0.000 0.921 85 T HN 0.457 nan 8.240 nan 0.000 0.510 86 D N 0.169 120.666 120.400 0.162 0.000 2.623 86 D HA 0.167 4.806 4.640 -0.002 0.000 0.252 86 D C 0.879 177.328 176.300 0.248 0.000 1.294 86 D CA -0.264 53.859 54.000 0.205 0.000 0.824 86 D CB -0.203 40.740 40.800 0.238 0.000 1.070 86 D HN 0.552 nan 8.370 nan 0.000 0.487 87 H N 0.150 119.248 119.070 0.046 0.000 2.502 87 H HA -0.035 4.520 4.556 -0.002 0.000 0.283 87 H C 0.698 176.060 175.328 0.058 0.000 1.015 87 H CA 0.303 56.383 56.048 0.055 0.000 1.298 87 H CB 0.802 30.584 29.762 0.034 0.000 1.411 87 H HN 0.117 nan 8.280 nan 0.000 0.556 88 D N 1.043 121.544 120.400 0.167 0.000 2.455 88 D HA -0.047 4.591 4.640 -0.002 0.000 0.241 88 D C -1.719 174.634 176.300 0.089 0.000 1.138 88 D CA -1.503 52.561 54.000 0.106 0.000 0.877 88 D CB 1.542 42.389 40.800 0.077 0.000 1.187 88 D HN 0.076 nan 8.370 nan 0.000 0.451 89 P HA -0.174 nan 4.420 nan 0.000 0.217 89 P C 1.213 178.543 177.300 0.050 0.000 1.148 89 P CA 1.204 64.337 63.100 0.054 0.000 0.828 89 P CB 0.146 31.872 31.700 0.044 0.000 0.783 90 Q N -0.416 119.413 119.800 0.049 0.000 2.119 90 Q HA -0.177 4.162 4.340 -0.002 0.000 0.201 90 Q C 1.205 177.238 176.000 0.055 0.000 0.972 90 Q CA 1.445 57.275 55.803 0.044 0.000 0.847 90 Q CB -0.297 28.465 28.738 0.039 0.000 0.903 90 Q HN 0.202 nan 8.270 nan 0.000 0.433 91 D N -0.463 119.980 120.400 0.071 0.000 2.289 91 D HA -0.063 4.576 4.640 -0.002 0.000 0.207 91 D C 1.871 178.233 176.300 0.104 0.000 0.966 91 D CA 0.389 54.441 54.000 0.087 0.000 0.868 91 D CB 0.280 41.141 40.800 0.101 0.000 0.943 91 D HN 0.123 nan 8.370 nan 0.000 0.514 92 V N 2.440 122.415 119.914 0.101 0.000 2.261 92 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 92 V C -0.583 175.580 176.094 0.116 0.000 1.047 92 V CA 1.807 64.182 62.300 0.126 0.000 1.015 92 V CB -1.397 30.483 31.823 0.096 0.000 0.642 92 V HN 0.186 nan 8.190 nan 0.000 0.446 93 P HA -0.160 nan 4.420 nan 0.000 0.219 93 P C 1.549 178.866 177.300 0.028 0.000 1.150 93 P CA 1.443 64.561 63.100 0.030 0.000 0.814 93 P CB 0.094 31.802 31.700 0.012 0.000 0.787 94 E N 0.371 120.600 120.200 0.048 0.000 2.077 94 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 94 E C 2.016 178.657 176.600 0.067 0.000 0.989 94 E CA 1.162 57.591 56.400 0.049 0.000 0.800 94 E CB -0.433 29.301 29.700 0.056 0.000 0.746 94 E HN 0.065 nan 8.360 nan 0.000 0.452 95 A N 1.033 123.919 122.820 0.110 0.000 1.902 95 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 95 A C 2.126 179.789 177.584 0.130 0.000 1.181 95 A CA 1.298 53.431 52.037 0.160 0.000 0.623 95 A CB -0.639 18.506 19.000 0.242 0.000 0.818 95 A HN 0.387 nan 8.150 nan 0.000 0.443 96 L N 0.337 121.591 121.223 0.051 0.000 2.056 96 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 96 L C 1.755 178.555 176.870 -0.117 0.000 1.078 96 L CA 2.096 56.821 54.840 -0.193 0.000 0.749 96 L CB -0.847 40.931 42.059 -0.470 0.000 0.901 96 L HN 0.307 nan 8.230 nan 0.000 0.433 97 N N -0.069 118.598 118.700 -0.054 0.000 2.166 97 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 97 N C 1.929 177.433 175.510 -0.010 0.000 1.019 97 N CA 1.166 54.195 53.050 -0.034 0.000 0.856 97 N CB -0.207 38.270 38.487 -0.016 0.000 0.993 97 N HN 0.410 nan 8.380 nan 0.000 0.426 98 R N -0.084 120.426 120.500 0.016 0.000 2.066 98 R HA -0.008 4.331 4.340 -0.002 0.000 0.232 98 R C 2.017 178.334 176.300 0.028 0.000 1.131 98 R CA 1.402 57.521 56.100 0.031 0.000 0.955 98 R CB -0.536 29.798 30.300 0.056 0.000 0.851 98 R HN 0.170 nan 8.270 nan 0.000 0.432 99 T N 1.723 116.295 114.554 0.031 0.000 2.720 99 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 99 T C 1.870 176.567 174.700 -0.005 0.000 1.037 99 T CA 1.115 63.233 62.100 0.030 0.000 1.144 99 T CB -0.134 68.768 68.868 0.057 0.000 0.864 99 T HN 0.124 nan 8.240 nan 0.000 0.444 100 L N 0.628 121.827 121.223 -0.039 0.000 2.046 100 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 100 L C 2.681 179.540 176.870 -0.018 0.000 1.077 100 L CA 1.411 56.224 54.840 -0.045 0.000 0.747 100 L CB -0.483 41.539 42.059 -0.063 0.000 0.896 100 L HN 0.223 nan 8.230 nan 0.000 0.432 101 K N 0.175 120.571 120.400 -0.007 0.000 2.026 101 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 101 K C 1.671 178.277 176.600 0.010 0.000 1.048 101 K CA 1.922 58.211 56.287 0.004 0.000 0.929 101 K CB -0.001 32.504 32.500 0.008 0.000 0.713 101 K HN 0.213 nan 8.250 nan 0.000 0.439 102 D N 0.806 121.215 120.400 0.015 0.000 2.117 102 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 102 D C 1.841 178.151 176.300 0.017 0.000 0.982 102 D CA 1.010 55.022 54.000 0.020 0.000 0.828 102 D CB -0.065 40.753 40.800 0.030 0.000 0.967 102 D HN 0.248 nan 8.370 nan 0.000 0.464 103 L N 0.036 121.268 121.223 0.015 0.000 2.552 103 L HA 0.006 4.345 4.340 -0.002 0.000 0.227 103 L C 0.218 177.096 176.870 0.014 0.000 1.146 103 L CA 0.280 55.127 54.840 0.013 0.000 0.858 103 L CB -0.296 41.769 42.059 0.011 0.000 0.969 103 L HN 0.043 nan 8.230 nan 0.000 0.451 104 Q N 0.352 120.161 119.800 0.016 0.000 2.463 104 Q HA -0.183 4.156 4.340 -0.002 0.000 0.299 104 Q C -0.730 175.298 176.000 0.046 0.000 1.353 104 Q CA 0.470 56.291 55.803 0.031 0.000 0.828 104 Q CB -1.807 26.955 28.738 0.040 0.000 1.157 104 Q HN 0.469 nan 8.270 nan 0.000 0.436 105 L N -1.180 120.042 121.223 -0.001 0.000 2.323 105 L HA 0.353 4.692 4.340 -0.002 0.000 0.265 105 L C 1.198 178.031 176.870 -0.062 0.000 1.012 105 L CA -0.742 54.064 54.840 -0.058 0.000 0.820 105 L CB 1.395 43.370 42.059 -0.139 0.000 1.334 105 L HN 0.067 nan 8.230 nan 0.000 0.427 106 E N 0.260 120.420 120.200 -0.067 0.000 2.415 106 E HA 0.054 4.403 4.350 -0.002 0.000 0.197 106 E C -1.155 175.495 176.600 0.084 0.000 1.007 106 E CA 0.370 56.784 56.400 0.023 0.000 0.890 106 E CB 0.658 30.409 29.700 0.086 0.000 0.891 106 E HN 0.500 nan 8.360 nan 0.000 0.496 107 Y N -2.000 118.254 120.300 -0.076 0.000 2.609 107 Y HA 0.500 5.048 4.550 -0.003 0.000 0.336 107 Y C -0.729 175.113 175.900 -0.098 0.000 1.129 107 Y CA -1.878 56.161 58.100 -0.102 0.000 1.040 107 Y CB 0.742 39.135 38.460 -0.112 0.000 1.310 107 Y HN -0.244 nan 8.280 nan 0.000 0.460 108 V N -1.000 118.875 119.914 -0.065 0.000 2.713 108 V HA 0.426 4.545 4.120 -0.002 0.000 0.307 108 V C 0.089 176.189 176.094 0.010 0.000 1.052 108 V CA -0.470 61.765 62.300 -0.108 0.000 0.967 108 V CB 1.908 33.699 31.823 -0.054 0.000 1.019 108 V HN 1.011 nan 8.190 nan 0.000 0.459 109 D N 1.014 121.301 120.400 -0.188 0.000 2.234 109 D HA 0.095 4.734 4.640 -0.002 0.000 0.205 109 D C 0.072 176.199 176.300 -0.287 0.000 0.962 109 D CA 1.359 55.098 54.000 -0.435 0.000 0.855 109 D CB 0.694 40.651 40.800 -1.406 0.000 0.951 109 D HN 0.420 nan 8.370 nan 0.000 0.500 110 L N -0.042 121.144 121.223 -0.062 0.000 2.493 110 L HA 0.333 4.672 4.340 -0.002 0.000 0.265 110 L C -2.039 174.974 176.870 0.239 0.000 0.954 110 L CA -0.910 54.018 54.840 0.147 0.000 0.844 110 L CB 2.212 44.443 42.059 0.287 0.000 1.302 110 L HN -0.240 nan 8.230 nan 0.000 0.405 111 Y N 5.072 125.405 120.300 0.054 0.000 2.361 111 Y HA 0.735 5.285 4.550 -0.001 0.000 0.337 111 Y C -1.461 174.473 175.900 0.056 0.000 0.965 111 Y CA -1.056 57.072 58.100 0.047 0.000 1.091 111 Y CB 1.553 40.028 38.460 0.024 0.000 1.182 111 Y HN 0.556 nan 8.280 nan 0.000 0.450 112 L N 6.672 127.778 121.223 -0.194 0.000 2.334 112 L HA 0.523 4.862 4.340 -0.002 0.000 0.276 112 L C -0.349 176.381 176.870 -0.234 0.000 1.014 112 L CA -1.055 53.698 54.840 -0.144 0.000 0.815 112 L CB 2.061 44.074 42.059 -0.077 0.000 1.268 112 L HN 0.534 nan 8.230 nan 0.000 0.428 113 I N 2.211 122.730 120.570 -0.085 0.000 2.581 113 I HA -0.089 4.080 4.170 -0.002 0.000 0.285 113 I C 1.334 177.534 176.117 0.139 0.000 1.129 113 I CA 0.331 61.632 61.300 0.001 0.000 1.397 113 I CB 0.438 38.481 38.000 0.073 0.000 1.399 113 I HN 0.729 nan 8.210 nan 0.000 0.537 114 H N 5.941 125.086 119.070 0.126 0.000 2.326 114 H HA -0.048 4.507 4.556 -0.002 0.000 0.301 114 H C -0.292 175.065 175.328 0.048 0.000 1.081 114 H CA 1.119 57.262 56.048 0.158 0.000 1.334 114 H CB 0.453 30.455 29.762 0.400 0.000 1.385 114 H HN 0.532 nan 8.280 nan 0.000 0.504 115 W N -0.683 120.826 121.300 0.349 0.000 3.107 115 W HA 0.295 4.956 4.660 0.002 0.000 0.331 115 W C -2.302 174.336 176.519 0.199 0.000 1.204 115 W CA -2.426 55.046 57.345 0.211 0.000 1.184 115 W CB 1.273 30.733 29.460 0.000 0.000 1.421 115 W HN -0.086 nan 8.180 nan 0.000 0.544 116 P HA 0.321 nan 4.420 nan 0.000 0.220 116 P C -0.680 176.689 177.300 0.115 0.000 1.806 116 P CA 0.519 63.669 63.100 0.084 0.000 0.976 116 P CB 0.014 31.432 31.700 -0.469 0.000 1.952 117 A N 1.856 124.708 122.820 0.053 0.000 2.604 117 A HA 0.676 4.995 4.320 -0.002 0.000 0.295 117 A C -0.730 176.557 177.584 -0.496 0.000 1.067 117 A CA -0.843 51.112 52.037 -0.138 0.000 0.683 117 A CB 1.768 20.681 19.000 -0.145 0.000 1.281 117 A HN 0.150 nan 8.150 nan 0.000 0.407 118 R N 0.419 120.677 120.500 -0.404 0.000 2.589 118 R HA 0.785 5.124 4.340 -0.002 0.000 0.293 118 R C -1.229 174.898 176.300 -0.289 0.000 0.963 118 R CA -0.517 55.320 56.100 -0.438 0.000 0.905 118 R CB 1.774 31.918 30.300 -0.259 0.000 1.144 118 R HN 0.642 nan 8.270 nan 0.000 0.459 119 I N 1.621 122.037 120.570 -0.256 0.000 2.647 119 I HA 0.292 4.461 4.170 -0.002 0.000 0.295 119 I C -0.184 175.892 176.117 -0.069 0.000 1.078 119 I CA -1.053 60.163 61.300 -0.140 0.000 1.048 119 I CB 2.494 40.431 38.000 -0.104 0.000 1.239 119 I HN 0.306 nan 8.210 nan 0.000 0.421 120 K N 4.450 124.829 120.400 -0.035 0.000 2.414 120 K HA 0.166 4.485 4.320 -0.002 0.000 0.272 120 K C -0.280 176.340 176.600 0.033 0.000 0.993 120 K CA -0.301 55.983 56.287 -0.005 0.000 0.964 120 K CB 0.510 33.005 32.500 -0.008 0.000 0.925 120 K HN 0.417 nan 8.250 nan 0.000 0.487 121 K N 0.381 120.807 120.400 0.045 0.000 2.319 121 K HA 0.056 4.375 4.320 -0.002 0.000 0.265 121 K C 0.921 177.554 176.600 0.054 0.000 1.000 121 K CA 0.601 56.929 56.287 0.068 0.000 0.943 121 K CB 0.595 33.134 32.500 0.066 0.000 0.950 121 K HN 0.946 nan 8.250 nan 0.000 0.485 122 G N 0.481 109.319 108.800 0.062 0.000 2.192 122 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.193 122 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.193 122 G C -0.199 174.724 174.900 0.038 0.000 0.999 122 G CA -0.372 44.755 45.100 0.044 0.000 0.659 122 G HN 0.464 nan 8.290 nan 0.000 0.503 123 S N -0.575 115.153 115.700 0.047 0.000 2.482 123 S HA 0.589 5.058 4.470 -0.002 0.000 0.303 123 S C 1.322 175.950 174.600 0.047 0.000 1.091 123 S CA -0.119 58.104 58.200 0.039 0.000 1.057 123 S CB 2.407 65.627 63.200 0.034 0.000 1.031 123 S HN 0.349 nan 8.310 nan 0.000 0.485 124 V N 2.511 122.442 119.914 0.029 0.000 2.255 124 V HA 0.036 4.155 4.120 -0.002 0.000 0.243 124 V C 1.683 177.787 176.094 0.016 0.000 1.038 124 V CA 1.656 63.967 62.300 0.018 0.000 1.008 124 V CB -0.950 30.876 31.823 0.006 0.000 0.645 124 V HN 0.910 nan 8.190 nan 0.000 0.449 125 G N 0.451 109.258 108.800 0.012 0.000 2.544 125 G HA2 0.366 4.325 3.960 -0.002 0.000 0.242 125 G HA3 0.366 4.325 3.960 -0.002 0.000 0.242 125 G C -0.402 174.516 174.900 0.029 0.000 1.247 125 G CA -0.312 44.792 45.100 0.007 0.000 0.840 125 G HN 0.130 nan 8.290 nan 0.000 0.578 126 I N 1.008 121.597 120.570 0.032 0.000 2.365 126 I HA 0.331 4.500 4.170 -0.002 0.000 0.291 126 I C 0.437 176.574 176.117 0.033 0.000 1.004 126 I CA -0.439 60.900 61.300 0.066 0.000 1.311 126 I CB 1.048 39.123 38.000 0.124 0.000 1.401 126 I HN 0.603 nan 8.210 nan 0.000 0.491 127 K N 7.020 127.430 120.400 0.017 0.000 2.426 127 K HA 0.577 4.896 4.320 -0.002 0.000 0.251 127 K C -2.600 173.969 176.600 -0.052 0.000 0.941 127 K CA -1.563 54.715 56.287 -0.016 0.000 0.808 127 K CB 2.542 35.027 32.500 -0.025 0.000 1.265 127 K HN 0.056 nan 8.250 nan 0.000 0.432 128 P HA -0.150 nan 4.420 nan 0.000 0.220 128 P C 0.358 177.530 177.300 -0.213 0.000 1.148 128 P CA 1.191 64.173 63.100 -0.196 0.000 0.803 128 P CB 0.250 31.691 31.700 -0.431 0.000 0.782 129 E N 0.221 120.314 120.200 -0.178 0.000 2.209 129 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 129 E C 1.397 177.940 176.600 -0.095 0.000 0.993 129 E CA 1.180 57.500 56.400 -0.133 0.000 0.819 129 E CB -0.981 28.663 29.700 -0.094 0.000 0.745 129 E HN 0.493 nan 8.360 nan 0.000 0.477 130 N N -0.409 118.244 118.700 -0.078 0.000 2.336 130 N HA 0.105 4.844 4.740 -0.002 0.000 0.189 130 N C -0.481 174.984 175.510 -0.074 0.000 1.113 130 N CA -0.300 52.716 53.050 -0.056 0.000 0.858 130 N CB 0.307 38.779 38.487 -0.024 0.000 0.970 130 N HN 0.048 nan 8.380 nan 0.000 0.471 131 L N 1.624 122.787 121.223 -0.100 0.000 2.426 131 L HA 0.263 4.602 4.340 -0.002 0.000 0.271 131 L C -0.155 176.642 176.870 -0.122 0.000 1.169 131 L CA 0.051 54.817 54.840 -0.123 0.000 0.836 131 L CB 0.657 42.634 42.059 -0.138 0.000 1.112 131 L HN -0.015 nan 8.230 nan 0.000 0.465 132 L N 3.192 124.335 121.223 -0.134 0.000 2.301 132 L HA 0.579 4.918 4.340 -0.002 0.000 0.264 132 L C -2.247 174.540 176.870 -0.138 0.000 1.016 132 L CA -2.121 52.648 54.840 -0.118 0.000 0.821 132 L CB 1.759 43.761 42.059 -0.095 0.000 1.346 132 L HN 0.352 nan 8.230 nan 0.000 0.429 133 P HA 0.068 nan 4.420 nan 0.000 0.267 133 P C -0.987 176.251 177.300 -0.104 0.000 1.200 133 P CA -0.179 62.847 63.100 -0.123 0.000 0.772 133 P CB 0.527 32.175 31.700 -0.087 0.000 0.855 134 V N 2.167 122.013 119.914 -0.112 0.000 2.612 134 V HA 0.404 4.523 4.120 -0.002 0.000 0.301 134 V C 0.107 176.202 176.094 0.003 0.000 1.046 134 V CA 0.047 62.317 62.300 -0.050 0.000 0.946 134 V CB 1.626 33.407 31.823 -0.069 0.000 1.003 134 V HN 0.523 nan 8.190 nan 0.000 0.459 135 D N 2.744 123.188 120.400 0.074 0.000 2.472 135 D HA 0.288 4.927 4.640 -0.002 0.000 0.248 135 D C 0.635 177.013 176.300 0.131 0.000 1.271 135 D CA -0.375 53.672 54.000 0.079 0.000 0.888 135 D CB 0.764 41.602 40.800 0.063 0.000 1.337 135 D HN 0.200 nan 8.370 nan 0.000 0.526 136 I N 2.367 123.018 120.570 0.135 0.000 2.315 136 I HA -0.056 4.113 4.170 -0.002 0.000 0.248 136 I C -0.780 175.454 176.117 0.195 0.000 1.117 136 I CA 0.520 61.934 61.300 0.189 0.000 1.404 136 I CB -1.858 36.263 38.000 0.201 0.000 1.071 136 I HN 0.306 nan 8.210 nan 0.000 0.419 137 P HA -0.080 nan 4.420 nan 0.000 0.215 137 P C 2.054 179.460 177.300 0.177 0.000 1.153 137 P CA 1.486 64.684 63.100 0.164 0.000 0.853 137 P CB 0.072 31.835 31.700 0.105 0.000 0.788 138 S N -1.175 114.603 115.700 0.131 0.000 2.368 138 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 138 S C 1.918 176.584 174.600 0.109 0.000 1.029 138 S CA 1.795 60.059 58.200 0.106 0.000 0.988 138 S CB -1.395 61.853 63.200 0.081 0.000 0.838 138 S HN 0.258 nan 8.310 nan 0.000 0.462 139 T N 1.141 115.770 114.554 0.124 0.000 2.746 139 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 139 T C 1.336 176.104 174.700 0.112 0.000 1.039 139 T CA 0.933 63.081 62.100 0.081 0.000 1.142 139 T CB -0.302 68.567 68.868 0.002 0.000 0.866 139 T HN 0.584 nan 8.240 nan 0.000 0.444 140 W N 2.213 123.509 121.300 -0.007 0.000 2.388 140 W HA -0.083 4.577 4.660 0.001 0.000 0.294 140 W C 1.913 178.436 176.519 0.007 0.000 1.212 140 W CA 0.953 58.292 57.345 -0.010 0.000 1.271 140 W CB -0.120 29.341 29.460 0.001 0.000 1.126 140 W HN 0.256 nan 8.180 nan 0.000 0.535 141 K N 0.161 120.604 120.400 0.071 0.000 2.103 141 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 141 K C 2.245 178.793 176.600 -0.087 0.000 1.048 141 K CA 1.636 57.910 56.287 -0.022 0.000 0.930 141 K CB -0.447 32.082 32.500 0.048 0.000 0.716 141 K HN 0.086 nan 8.250 nan 0.000 0.444 142 A N 1.142 123.930 122.820 -0.053 0.000 1.930 142 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 142 A C 2.095 179.616 177.584 -0.106 0.000 1.175 142 A CA 1.214 53.222 52.037 -0.048 0.000 0.627 142 A CB -0.301 18.698 19.000 -0.001 0.000 0.815 142 A HN 0.121 nan 8.150 nan 0.000 0.443 143 M N -0.233 119.240 119.600 -0.211 0.000 2.108 143 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 143 M C 1.858 177.928 176.300 -0.384 0.000 1.066 143 M CA 1.539 56.645 55.300 -0.322 0.000 1.107 143 M CB -1.488 30.737 32.600 -0.625 0.000 1.356 143 M HN 0.534 nan 8.290 nan 0.000 0.406 144 E N 0.305 120.203 120.200 -0.504 0.000 2.110 144 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 144 E C 2.072 178.626 176.600 -0.077 0.000 0.988 144 E CA 1.249 57.462 56.400 -0.311 0.000 0.804 144 E CB -0.135 29.398 29.700 -0.279 0.000 0.745 144 E HN 0.523 nan 8.360 nan 0.000 0.458 145 A N 1.000 123.771 122.820 -0.081 0.000 1.930 145 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 145 A C 2.143 179.707 177.584 -0.033 0.000 1.175 145 A CA 0.908 52.923 52.037 -0.037 0.000 0.627 145 A CB -0.472 18.508 19.000 -0.033 0.000 0.815 145 A HN 0.130 nan 8.150 nan 0.000 0.443 146 L N -2.151 119.050 121.223 -0.036 0.000 2.093 146 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 146 L C 2.571 179.433 176.870 -0.013 0.000 1.085 146 L CA 1.609 56.431 54.840 -0.031 0.000 0.755 146 L CB -0.659 41.388 42.059 -0.021 0.000 0.904 146 L HN 0.600 nan 8.230 nan 0.000 0.435 147 Y N 1.289 121.518 120.300 -0.119 0.000 2.163 147 Y HA -0.269 4.280 4.550 -0.000 0.000 0.288 147 Y C 2.284 178.132 175.900 -0.086 0.000 1.136 147 Y CA 1.710 59.748 58.100 -0.103 0.000 1.147 147 Y CB -0.226 38.157 38.460 -0.129 0.000 0.987 147 Y HN 0.178 nan 8.280 nan 0.000 0.509 148 D N -0.388 119.965 120.400 -0.080 0.000 2.149 148 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 148 D C 2.304 178.489 176.300 -0.192 0.000 0.990 148 D CA 1.857 55.765 54.000 -0.154 0.000 0.839 148 D CB -0.491 40.290 40.800 -0.031 0.000 0.948 148 D HN 0.506 nan 8.370 nan 0.000 0.460 149 S N -1.256 114.359 115.700 -0.142 0.000 2.558 149 S HA 0.246 4.715 4.470 -0.002 0.000 0.217 149 S C 1.757 176.267 174.600 -0.150 0.000 0.975 149 S CA 0.770 58.896 58.200 -0.123 0.000 0.912 149 S CB 0.475 63.626 63.200 -0.081 0.000 0.776 149 S HN 0.324 nan 8.310 nan 0.000 0.526 150 G N 1.728 110.405 108.800 -0.205 0.000 2.179 150 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 150 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 150 G C 0.968 175.795 174.900 -0.121 0.000 0.977 150 G CA 0.457 45.431 45.100 -0.210 0.000 0.641 150 G HN 0.438 nan 8.290 nan 0.000 0.533 151 K N 0.162 120.512 120.400 -0.083 0.000 2.147 151 K HA 0.226 4.545 4.320 -0.002 0.000 0.205 151 K C 1.331 177.913 176.600 -0.029 0.000 1.049 151 K CA 1.386 57.645 56.287 -0.046 0.000 0.936 151 K CB -0.041 32.411 32.500 -0.080 0.000 0.722 151 K HN 0.992 nan 8.250 nan 0.000 0.446 152 A N 1.158 123.960 122.820 -0.029 0.000 2.310 152 A HA 0.363 4.682 4.320 -0.002 0.000 0.304 152 A C 0.545 178.165 177.584 0.061 0.000 1.231 152 A CA -0.601 51.454 52.037 0.031 0.000 0.799 152 A CB 0.872 19.914 19.000 0.070 0.000 1.162 152 A HN 0.086 nan 8.150 nan 0.000 0.486 153 R N 1.110 121.639 120.500 0.049 0.000 2.189 153 R HA 0.146 4.485 4.340 -0.002 0.000 0.218 153 R C 0.655 177.064 176.300 0.183 0.000 1.074 153 R CA 1.337 57.441 56.100 0.006 0.000 0.991 153 R CB 0.183 30.440 30.300 -0.071 0.000 0.883 153 R HN 0.744 nan 8.270 nan 0.000 0.457 154 A N 1.085 124.021 122.820 0.194 0.000 2.515 154 A HA 0.618 4.937 4.320 -0.002 0.000 0.298 154 A C -0.697 176.981 177.584 0.157 0.000 1.059 154 A CA -0.884 51.277 52.037 0.207 0.000 0.698 154 A CB 1.367 20.452 19.000 0.142 0.000 1.289 154 A HN 0.229 nan 8.150 nan 0.000 0.404 155 I N -0.792 119.826 120.570 0.079 0.000 2.646 155 I HA 0.989 5.158 4.170 -0.002 0.000 0.299 155 I C 0.159 176.399 176.117 0.205 0.000 1.036 155 I CA -0.761 60.580 61.300 0.069 0.000 1.074 155 I CB 2.268 40.152 38.000 -0.193 0.000 1.258 155 I HN 0.876 nan 8.210 nan 0.000 0.430 156 G N 3.090 112.038 108.800 0.248 0.000 2.706 156 G HA2 0.689 4.648 3.960 -0.002 0.000 0.307 156 G HA3 0.689 4.648 3.960 -0.002 0.000 0.307 156 G C -1.131 173.808 174.900 0.064 0.000 1.307 156 G CA -0.184 45.025 45.100 0.182 0.000 0.790 156 G HN 1.076 nan 8.290 nan 0.000 0.503 157 V N -3.026 116.773 119.914 -0.192 0.000 3.158 157 V HA 0.963 5.082 4.120 -0.002 0.000 0.311 157 V C -0.340 175.623 176.094 -0.218 0.000 1.181 157 V CA -0.559 61.488 62.300 -0.421 0.000 1.054 157 V CB 1.407 32.452 31.823 -1.296 0.000 1.085 157 V HN 1.402 nan 8.190 nan 0.000 0.446 158 S N 0.919 116.552 115.700 -0.111 0.000 2.541 158 S HA 0.542 5.011 4.470 -0.002 0.000 0.271 158 S C -0.224 174.475 174.600 0.164 0.000 1.133 158 S CA -0.071 58.152 58.200 0.038 0.000 0.876 158 S CB 1.092 64.300 63.200 0.012 0.000 1.105 158 S HN 1.294 nan 8.310 nan 0.000 0.470 159 N N 1.053 119.846 118.700 0.154 0.000 2.747 159 N HA -0.163 4.576 4.740 -0.002 0.000 0.249 159 N C -1.082 174.648 175.510 0.367 0.000 1.107 159 N CA 0.958 54.135 53.050 0.212 0.000 0.707 159 N CB -1.655 36.610 38.487 -0.369 0.000 1.054 159 N HN 0.604 nan 8.380 nan 0.000 0.555 160 F N 1.321 121.317 119.950 0.077 0.000 2.405 160 F HA 0.206 4.730 4.527 -0.005 0.000 0.355 160 F C 1.541 177.405 175.800 0.107 0.000 1.121 160 F CA -0.873 57.155 58.000 0.047 0.000 1.112 160 F CB 0.935 39.929 39.000 -0.010 0.000 1.126 160 F HN -0.034 nan 8.300 nan 0.000 0.481 161 S N 1.499 117.321 115.700 0.202 0.000 2.587 161 S HA 0.003 4.472 4.470 -0.002 0.000 0.260 161 S C 1.205 175.843 174.600 0.065 0.000 1.353 161 S CA -0.333 57.971 58.200 0.173 0.000 0.995 161 S CB 0.934 64.203 63.200 0.116 0.000 0.912 161 S HN 0.697 nan 8.310 nan 0.000 0.568 162 T N 1.023 115.561 114.554 -0.026 0.000 2.665 162 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 162 T C 1.735 176.253 174.700 -0.302 0.000 1.035 162 T CA 1.857 63.821 62.100 -0.227 0.000 1.151 162 T CB -0.473 68.207 68.868 -0.313 0.000 0.862 162 T HN 0.761 nan 8.240 nan 0.000 0.438 163 K N 1.047 121.337 120.400 -0.184 0.000 2.026 163 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 163 K C 2.286 178.833 176.600 -0.089 0.000 1.048 163 K CA 1.306 57.502 56.287 -0.152 0.000 0.929 163 K CB -0.039 32.405 32.500 -0.094 0.000 0.713 163 K HN 0.220 nan 8.250 nan 0.000 0.439 164 K N 0.378 120.741 120.400 -0.061 0.000 2.097 164 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 164 K C 2.113 178.806 176.600 0.154 0.000 1.050 164 K CA 1.078 57.337 56.287 -0.047 0.000 0.938 164 K CB -0.163 32.158 32.500 -0.299 0.000 0.718 164 K HN 0.103 nan 8.250 nan 0.000 0.442 165 L N 1.155 122.504 121.223 0.210 0.000 2.056 165 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 165 L C 2.203 179.163 176.870 0.150 0.000 1.078 165 L CA 1.732 56.698 54.840 0.210 0.000 0.749 165 L CB -0.689 41.496 42.059 0.211 0.000 0.901 165 L HN 0.109 nan 8.230 nan 0.000 0.433 166 A N -0.672 122.197 122.820 0.082 0.000 1.883 166 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 166 A C 2.000 179.628 177.584 0.073 0.000 1.186 166 A CA 2.016 54.131 52.037 0.131 0.000 0.624 166 A CB -0.915 18.015 19.000 -0.117 0.000 0.822 166 A HN 0.537 nan 8.150 nan 0.000 0.444 167 D N -0.597 119.816 120.400 0.022 0.000 2.144 167 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 167 D C 1.818 178.123 176.300 0.007 0.000 0.984 167 D CA 1.225 55.233 54.000 0.013 0.000 0.834 167 D CB -0.380 40.420 40.800 -0.001 0.000 0.955 167 D HN 0.352 nan 8.370 nan 0.000 0.465 168 L N 0.488 121.710 121.223 -0.002 0.000 2.027 168 L HA -0.042 4.297 4.340 -0.002 0.000 0.206 168 L C 2.127 178.916 176.870 -0.135 0.000 1.074 168 L CA 1.289 56.067 54.840 -0.103 0.000 0.745 168 L CB -0.624 41.309 42.059 -0.209 0.000 0.898 168 L HN -0.006 nan 8.230 nan 0.000 0.433 169 L N -0.537 120.637 121.223 -0.081 0.000 2.079 169 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 169 L C 2.511 179.375 176.870 -0.009 0.000 1.081 169 L CA 1.455 56.264 54.840 -0.052 0.000 0.752 169 L CB -0.581 41.483 42.059 0.007 0.000 0.896 169 L HN 0.370 nan 8.230 nan 0.000 0.433 170 E N -0.089 120.121 120.200 0.016 0.000 2.160 170 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 170 E C 1.664 178.276 176.600 0.020 0.000 0.991 170 E CA 1.457 57.871 56.400 0.025 0.000 0.810 170 E CB 0.008 29.727 29.700 0.031 0.000 0.742 170 E HN 0.473 nan 8.360 nan 0.000 0.466 171 L N -2.547 118.686 121.223 0.016 0.000 2.672 171 L HA 0.392 4.731 4.340 -0.002 0.000 0.236 171 L C 0.827 177.733 176.870 0.060 0.000 1.092 171 L CA -0.192 54.670 54.840 0.035 0.000 0.887 171 L CB -0.449 41.634 42.059 0.039 0.000 1.168 171 L HN -0.229 nan 8.230 nan 0.000 0.502 172 A N 1.018 123.867 122.820 0.048 0.000 2.462 172 A HA 0.303 4.622 4.320 -0.002 0.000 0.243 172 A C 1.561 179.230 177.584 0.141 0.000 1.076 172 A CA 0.087 52.209 52.037 0.142 0.000 0.773 172 A CB 0.184 19.221 19.000 0.061 0.000 1.010 172 A HN 0.415 nan 8.150 nan 0.000 0.493 173 R N 1.650 122.254 120.500 0.173 0.000 2.062 173 R HA 0.010 4.348 4.340 -0.002 0.000 0.229 173 R C -0.142 176.219 176.300 0.101 0.000 1.128 173 R CA 1.411 57.577 56.100 0.111 0.000 0.960 173 R CB -0.109 30.245 30.300 0.090 0.000 0.855 173 R HN 0.499 nan 8.270 nan 0.000 0.432 174 V N 4.477 124.479 119.914 0.147 0.000 2.350 174 V HA 0.319 4.438 4.120 -0.002 0.000 0.276 174 V C -2.201 174.021 176.094 0.215 0.000 1.028 174 V CA -2.025 60.307 62.300 0.053 0.000 0.860 174 V CB 1.272 32.977 31.823 -0.196 0.000 0.990 174 V HN 0.307 nan 8.190 nan 0.000 0.453 175 P HA 0.273 nan 4.420 nan 0.000 0.275 175 P C -2.752 174.594 177.300 0.078 0.000 1.227 175 P CA -1.878 61.245 63.100 0.038 0.000 0.781 175 P CB 0.266 31.955 31.700 -0.019 0.000 0.906 176 P HA -0.044 nan 4.420 nan 0.000 0.264 176 P C 0.690 177.987 177.300 -0.005 0.000 1.183 176 P CA 0.506 63.602 63.100 -0.006 0.000 0.763 176 P CB 0.199 31.712 31.700 -0.312 0.000 0.807 177 A N 3.271 126.109 122.820 0.030 0.000 1.975 177 A HA 0.125 4.444 4.320 -0.002 0.000 0.215 177 A C 0.660 178.238 177.584 -0.011 0.000 1.170 177 A CA 1.332 53.368 52.037 -0.002 0.000 0.656 177 A CB 0.001 18.999 19.000 -0.003 0.000 0.821 177 A HN 0.422 nan 8.150 nan 0.000 0.449 178 V N 0.154 120.055 119.914 -0.021 0.000 2.971 178 V HA 0.390 4.509 4.120 -0.002 0.000 0.309 178 V C -1.432 174.632 176.094 -0.050 0.000 1.130 178 V CA -0.980 61.313 62.300 -0.012 0.000 0.964 178 V CB 2.002 33.807 31.823 -0.030 0.000 1.029 178 V HN 0.383 nan 8.190 nan 0.000 0.427 179 N N 2.877 121.546 118.700 -0.053 0.000 2.524 179 N HA 0.273 5.012 4.740 -0.002 0.000 0.261 179 N C -0.764 174.737 175.510 -0.015 0.000 0.998 179 N CA -0.336 52.678 53.050 -0.060 0.000 0.915 179 N CB 1.748 40.204 38.487 -0.052 0.000 1.187 179 N HN 0.805 nan 8.380 nan 0.000 0.507 180 Q N 3.233 123.059 119.800 0.044 0.000 2.322 180 Q HA 0.519 4.858 4.340 -0.002 0.000 0.256 180 Q C -0.844 175.239 176.000 0.140 0.000 0.960 180 Q CA -0.575 55.305 55.803 0.127 0.000 0.934 180 Q CB 0.703 29.569 28.738 0.212 0.000 1.200 180 Q HN 0.490 nan 8.270 nan 0.000 0.435 181 V N 0.393 120.290 119.914 -0.027 0.000 3.114 181 V HA 0.476 4.595 4.120 -0.002 0.000 0.308 181 V C -0.601 174.995 176.094 -0.831 0.000 1.168 181 V CA -1.254 60.855 62.300 -0.317 0.000 1.015 181 V CB 1.712 33.436 31.823 -0.166 0.000 1.050 181 V HN 0.871 nan 8.190 nan 0.000 0.433 182 E N 0.654 120.078 120.200 -1.294 0.000 2.480 182 E HA 0.309 4.658 4.350 -0.002 0.000 0.258 182 E C -0.905 175.514 176.600 -0.303 0.000 0.984 182 E CA 0.167 56.064 56.400 -0.838 0.000 0.930 182 E CB 0.572 30.016 29.700 -0.427 0.000 0.936 182 E HN 0.991 nan 8.360 nan 0.000 0.466 183 C N 5.693 124.883 119.300 -0.183 0.000 2.871 183 C HA 0.571 5.030 4.460 -0.002 0.000 0.378 183 C C -1.694 173.318 174.990 0.037 0.000 1.052 183 C CA -0.367 58.528 59.018 -0.205 0.000 1.250 183 C CB 0.169 27.679 27.740 -0.385 0.000 1.689 183 C HN 1.059 nan 8.230 nan 0.000 0.506 184 H N 2.470 121.687 119.070 0.244 0.000 2.902 184 H HA 0.510 5.068 4.556 0.004 0.000 0.297 184 H C -2.963 172.290 175.328 -0.125 0.000 1.406 184 H CA -1.218 54.950 56.048 0.199 0.000 1.134 184 H CB 0.014 29.846 29.762 0.116 0.000 1.833 184 H HN 0.071 nan 8.280 nan 0.000 0.527 185 P HA -0.041 nan 4.420 nan 0.000 0.222 185 P C 0.534 177.738 177.300 -0.161 0.000 1.147 185 P CA 1.698 64.342 63.100 -0.760 0.000 0.790 185 P CB 0.179 31.470 31.700 -0.682 0.000 0.780 186 S N -3.116 112.714 115.700 0.216 0.000 2.575 186 S HA 0.057 4.525 4.470 -0.002 0.000 0.215 186 S C 0.090 174.877 174.600 0.311 0.000 0.966 186 S CA -0.193 58.160 58.200 0.255 0.000 0.911 186 S CB -0.355 63.014 63.200 0.282 0.000 0.780 186 S HN 0.337 nan 8.310 nan 0.000 0.514 187 W N 1.619 122.750 121.300 -0.282 0.000 2.183 187 W HA 0.305 4.984 4.660 0.033 0.000 0.289 187 W C -0.238 176.109 176.519 -0.286 0.000 1.029 187 W CA -0.589 56.539 57.345 -0.361 0.000 1.264 187 W CB 0.440 29.589 29.460 -0.518 0.000 1.232 187 W HN 0.048 nan 8.180 nan 0.000 0.311 188 R N 1.224 121.502 120.500 -0.370 0.000 2.193 188 R HA -0.048 4.291 4.340 -0.002 0.000 0.213 188 R C 1.087 177.227 176.300 -0.267 0.000 1.055 188 R CA 0.834 56.870 56.100 -0.107 0.000 0.995 188 R CB 0.107 30.415 30.300 0.014 0.000 0.893 188 R HN 0.344 nan 8.270 nan 0.000 0.459 189 Q N -0.143 119.301 119.800 -0.593 0.000 2.475 189 Q HA -0.197 4.142 4.340 -0.002 0.000 0.280 189 Q C 0.880 176.715 176.000 -0.275 0.000 1.234 189 Q CA 1.325 56.833 55.803 -0.491 0.000 0.873 189 Q CB -1.991 26.504 28.738 -0.404 0.000 1.256 189 Q HN 0.623 nan 8.270 nan 0.000 0.475 190 T N -3.094 111.322 114.554 -0.229 0.000 2.788 190 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 190 T C 1.559 176.198 174.700 -0.101 0.000 1.044 190 T CA 1.331 63.354 62.100 -0.128 0.000 1.139 190 T CB 0.053 68.865 68.868 -0.092 0.000 0.867 190 T HN 0.449 nan 8.240 nan 0.000 0.454 191 K N 0.521 120.847 120.400 -0.122 0.000 2.002 191 K HA -0.076 4.243 4.320 -0.002 0.000 0.209 191 K C 2.357 178.942 176.600 -0.024 0.000 1.048 191 K CA 1.478 57.724 56.287 -0.069 0.000 0.930 191 K CB -0.416 32.030 32.500 -0.090 0.000 0.714 191 K HN 0.323 nan 8.250 nan 0.000 0.438 192 L N 1.783 122.971 121.223 -0.059 0.000 2.083 192 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 192 L C 2.518 179.403 176.870 0.025 0.000 1.083 192 L CA 1.884 56.725 54.840 0.001 0.000 0.752 192 L CB -0.740 41.294 42.059 -0.041 0.000 0.899 192 L HN 0.323 nan 8.230 nan 0.000 0.433 193 Q N 0.105 119.874 119.800 -0.051 0.000 2.084 193 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 193 Q C 2.202 178.186 176.000 -0.028 0.000 0.978 193 Q CA 2.268 58.033 55.803 -0.063 0.000 0.844 193 Q CB -0.405 28.281 28.738 -0.087 0.000 0.898 193 Q HN 0.695 nan 8.270 nan 0.000 0.426 194 E N -1.147 119.050 120.200 -0.004 0.000 2.051 194 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 194 E C 1.741 178.360 176.600 0.031 0.000 0.991 194 E CA 1.181 57.586 56.400 0.008 0.000 0.799 194 E CB -0.372 29.339 29.700 0.018 0.000 0.748 194 E HN 0.482 nan 8.360 nan 0.000 0.449 195 F N 1.184 121.104 119.950 -0.050 0.000 2.102 195 F HA -0.239 4.280 4.527 -0.014 0.000 0.298 195 F C 2.360 178.134 175.800 -0.043 0.000 1.105 195 F CA 1.600 59.576 58.000 -0.040 0.000 1.239 195 F CB -0.621 38.358 39.000 -0.035 0.000 0.991 195 F HN 0.171 nan 8.300 nan 0.000 0.474 196 C N 1.022 120.305 119.300 -0.028 0.000 2.398 196 C HA -0.226 4.233 4.460 -0.002 0.000 0.276 196 C C 2.809 177.697 174.990 -0.170 0.000 1.222 196 C CA 1.638 60.585 59.018 -0.118 0.000 1.746 196 C CB -1.233 26.476 27.740 -0.053 0.000 2.039 196 C HN 0.549 nan 8.230 nan 0.000 0.470 197 K N 0.831 121.160 120.400 -0.119 0.000 2.032 197 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 197 K C 2.051 178.575 176.600 -0.127 0.000 1.048 197 K CA 1.989 58.220 56.287 -0.094 0.000 0.927 197 K CB -0.251 32.212 32.500 -0.061 0.000 0.712 197 K HN 0.401 nan 8.250 nan 0.000 0.441 198 S N 0.569 116.162 115.700 -0.178 0.000 2.419 198 S HA -0.031 4.438 4.470 -0.002 0.000 0.233 198 S C 1.320 175.774 174.600 -0.242 0.000 1.016 198 S CA 1.009 59.094 58.200 -0.191 0.000 0.974 198 S CB 0.031 63.114 63.200 -0.196 0.000 0.786 198 S HN 0.265 nan 8.310 nan 0.000 0.492 199 K N 0.172 120.366 120.400 -0.343 0.000 2.374 199 K HA 0.256 4.575 4.320 -0.002 0.000 0.196 199 K C 1.190 177.688 176.600 -0.170 0.000 1.023 199 K CA 0.532 56.636 56.287 -0.304 0.000 1.103 199 K CB 0.168 32.383 32.500 -0.476 0.000 0.848 199 K HN 0.391 nan 8.250 nan 0.000 0.528 200 G N 1.451 110.175 108.800 -0.126 0.000 2.147 200 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.244 200 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.244 200 G C 0.043 174.918 174.900 -0.042 0.000 1.005 200 G CA 0.258 45.322 45.100 -0.061 0.000 0.713 200 G HN 0.111 nan 8.290 nan 0.000 0.515 201 V N 0.653 120.526 119.914 -0.068 0.000 2.439 201 V HA 0.520 4.639 4.120 -0.002 0.000 0.282 201 V C 0.578 176.667 176.094 -0.009 0.000 1.039 201 V CA -0.828 61.448 62.300 -0.041 0.000 0.913 201 V CB 1.547 33.326 31.823 -0.073 0.000 0.983 201 V HN 0.500 nan 8.190 nan 0.000 0.460 202 H N 4.377 123.404 119.070 -0.072 0.000 2.646 202 H HA 0.483 5.041 4.556 0.002 0.000 0.325 202 H C -0.537 174.744 175.328 -0.078 0.000 1.075 202 H CA -0.245 55.753 56.048 -0.083 0.000 1.421 202 H CB 1.067 30.793 29.762 -0.060 0.000 1.461 202 H HN 0.638 nan 8.280 nan 0.000 0.525 203 L N 4.588 125.407 121.223 -0.674 0.000 2.276 203 L HA 0.343 4.682 4.340 -0.002 0.000 0.286 203 L C -0.472 175.991 176.870 -0.677 0.000 1.061 203 L CA -0.187 54.350 54.840 -0.505 0.000 0.807 203 L CB 0.815 42.670 42.059 -0.341 0.000 1.177 203 L HN 0.606 nan 8.230 nan 0.000 0.429 204 S N 4.072 119.623 115.700 -0.248 0.000 2.478 204 S HA 0.741 5.210 4.470 -0.002 0.000 0.312 204 S C -0.333 174.283 174.600 0.026 0.000 1.094 204 S CA -0.597 57.624 58.200 0.036 0.000 1.081 204 S CB 1.346 64.777 63.200 0.386 0.000 1.007 204 S HN 0.796 nan 8.310 nan 0.000 0.475 205 A N 4.837 127.679 122.820 0.036 0.000 2.279 205 A HA 0.568 4.887 4.320 -0.002 0.000 0.306 205 A C -0.302 177.405 177.584 0.206 0.000 1.300 205 A CA -0.559 51.476 52.037 -0.004 0.000 0.925 205 A CB -0.348 18.630 19.000 -0.037 0.000 1.152 205 A HN 0.937 nan 8.150 nan 0.000 0.544 206 Y N 1.323 121.705 120.300 0.138 0.000 2.326 206 Y HA 0.496 5.049 4.550 0.005 0.000 0.324 206 Y C 0.651 176.686 175.900 0.224 0.000 1.291 206 Y CA -1.048 57.164 58.100 0.187 0.000 1.348 206 Y CB 0.243 38.812 38.460 0.182 0.000 1.294 206 Y HN 0.753 nan 8.280 nan 0.000 0.525 207 S N 1.567 117.615 115.700 0.580 0.000 3.491 207 S HA -0.131 4.338 4.470 -0.002 0.000 0.371 207 S C -1.728 173.082 174.600 0.350 0.000 0.980 207 S CA 0.651 59.112 58.200 0.435 0.000 1.204 207 S CB -1.310 62.191 63.200 0.502 0.000 0.915 207 S HN 0.854 nan 8.310 nan 0.000 0.482 208 P HA 0.004 nan 4.420 nan 0.000 0.230 208 P C 0.869 178.315 177.300 0.243 0.000 1.158 208 P CA 0.703 63.993 63.100 0.316 0.000 0.769 208 P CB 0.010 31.886 31.700 0.293 0.000 0.807 209 L N -1.768 119.548 121.223 0.156 0.000 2.640 209 L HA 0.369 4.708 4.340 -0.002 0.000 0.230 209 L C 1.426 178.273 176.870 -0.038 0.000 1.123 209 L CA 0.470 55.353 54.840 0.071 0.000 0.900 209 L CB -0.763 41.337 42.059 0.068 0.000 1.146 209 L HN 0.044 nan 8.230 nan 0.000 0.484 210 G N 0.038 108.774 108.800 -0.106 0.000 2.143 210 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.248 210 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.248 210 G C 0.538 175.378 174.900 -0.100 0.000 0.991 210 G CA 0.394 45.333 45.100 -0.268 0.000 0.689 210 G HN 0.316 nan 8.290 nan 0.000 0.522 211 S N -0.457 115.241 115.700 -0.003 0.000 3.524 211 S HA -0.158 4.311 4.470 -0.002 0.000 0.377 211 S C 0.166 174.701 174.600 -0.109 0.000 0.949 211 S CA 1.147 59.340 58.200 -0.012 0.000 1.264 211 S CB -0.306 62.940 63.200 0.077 0.000 0.918 211 S HN 0.713 nan 8.310 nan 0.000 0.517 212 P HA 0.014 nan 4.420 nan 0.000 0.222 212 P C 1.547 178.761 177.300 -0.144 0.000 1.147 212 P CA 1.367 64.399 63.100 -0.112 0.000 0.790 212 P CB -0.467 31.187 31.700 -0.078 0.000 0.780 213 G N -0.546 108.153 108.800 -0.169 0.000 2.813 213 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.209 213 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.209 213 G C 0.406 175.128 174.900 -0.296 0.000 1.150 213 G CA 0.205 45.183 45.100 -0.204 0.000 0.785 213 G HN 0.216 nan 8.290 nan 0.000 0.535 214 T N 1.234 115.558 114.554 -0.382 0.000 2.737 214 T HA 0.295 4.644 4.350 -0.002 0.000 0.296 214 T C 1.919 176.294 174.700 -0.541 0.000 0.922 214 T CA 0.447 62.185 62.100 -0.604 0.000 1.079 214 T CB 1.405 69.788 68.868 -0.809 0.000 0.892 214 T HN 0.284 nan 8.240 nan 0.000 0.514 215 T N 0.284 114.589 114.554 -0.415 0.000 2.867 215 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 215 T C 1.567 176.223 174.700 -0.073 0.000 1.057 215 T CA 0.539 62.540 62.100 -0.165 0.000 1.136 215 T CB -0.191 68.666 68.868 -0.019 0.000 0.874 215 T HN 0.864 nan 8.240 nan 0.000 0.466 216 W N 1.321 122.631 121.300 0.016 0.000 3.388 216 W HA 0.544 5.203 4.660 -0.003 0.000 0.324 216 W C -0.365 176.183 176.519 0.049 0.000 1.250 216 W CA -0.974 56.392 57.345 0.035 0.000 1.809 216 W CB -0.730 28.760 29.460 0.050 0.000 1.083 216 W HN 0.191 nan 8.180 nan 0.000 0.685 217 L N 2.171 123.329 121.223 -0.109 0.000 2.334 217 L HA 0.431 4.770 4.340 -0.002 0.000 0.273 217 L C 0.563 177.401 176.870 -0.053 0.000 1.013 217 L CA -1.094 53.711 54.840 -0.059 0.000 0.816 217 L CB 1.455 43.399 42.059 -0.191 0.000 1.278 217 L HN -0.383 nan 8.230 nan 0.000 0.431 218 K N 0.872 121.261 120.400 -0.018 0.000 2.350 218 K HA 0.069 4.388 4.320 -0.002 0.000 0.279 218 K C 0.417 176.982 176.600 -0.059 0.000 1.027 218 K CA 0.073 56.343 56.287 -0.028 0.000 0.969 218 K CB 1.322 33.815 32.500 -0.011 0.000 0.954 218 K HN 0.489 nan 8.250 nan 0.000 0.474 219 S N 2.577 118.240 115.700 -0.061 0.000 2.699 219 S HA 0.033 4.502 4.470 -0.002 0.000 0.251 219 S C 0.119 174.680 174.600 -0.065 0.000 1.179 219 S CA -0.355 57.801 58.200 -0.073 0.000 1.200 219 S CB -0.200 62.959 63.200 -0.068 0.000 0.848 219 S HN 0.302 nan 8.310 nan 0.000 0.472 220 D N 0.429 120.789 120.400 -0.065 0.000 2.346 220 D HA 0.054 4.693 4.640 -0.002 0.000 0.206 220 D C 1.932 178.192 176.300 -0.067 0.000 1.001 220 D CA 0.409 54.375 54.000 -0.056 0.000 0.871 220 D CB 0.353 41.128 40.800 -0.041 0.000 0.943 220 D HN 0.328 nan 8.370 nan 0.000 0.518 221 V N 1.345 121.200 119.914 -0.100 0.000 2.255 221 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 221 V C 2.463 178.515 176.094 -0.070 0.000 1.051 221 V CA 1.265 63.498 62.300 -0.112 0.000 1.018 221 V CB -0.398 31.286 31.823 -0.231 0.000 0.641 221 V HN 0.229 nan 8.190 nan 0.000 0.445 222 L N -0.603 120.587 121.223 -0.056 0.000 2.551 222 L HA -0.057 4.282 4.340 -0.002 0.000 0.228 222 L C 2.008 178.860 176.870 -0.030 0.000 1.153 222 L CA 1.024 55.848 54.840 -0.027 0.000 0.851 222 L CB -0.455 41.595 42.059 -0.016 0.000 0.959 222 L HN 0.336 nan 8.230 nan 0.000 0.451 223 K N -0.424 119.951 120.400 -0.041 0.000 2.374 223 K HA 0.046 4.365 4.320 -0.002 0.000 0.196 223 K C 0.679 177.249 176.600 -0.050 0.000 1.023 223 K CA -0.273 55.989 56.287 -0.041 0.000 1.103 223 K CB 0.098 32.575 32.500 -0.039 0.000 0.848 223 K HN 0.192 nan 8.250 nan 0.000 0.528 224 N N 2.224 120.888 118.700 -0.060 0.000 2.454 224 N HA -0.025 4.714 4.740 -0.002 0.000 0.260 224 N C -2.100 173.353 175.510 -0.096 0.000 1.218 224 N CA -1.009 51.993 53.050 -0.080 0.000 0.904 224 N CB 1.169 39.596 38.487 -0.100 0.000 1.065 224 N HN -0.162 nan 8.380 nan 0.000 0.462 225 P HA -0.046 nan 4.420 nan 0.000 0.217 225 P C 1.413 178.632 177.300 -0.136 0.000 1.150 225 P CA 1.022 64.065 63.100 -0.095 0.000 0.832 225 P CB 0.304 31.956 31.700 -0.079 0.000 0.787 226 I N -1.234 119.217 120.570 -0.199 0.000 2.179 226 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 226 I C 2.373 178.262 176.117 -0.380 0.000 1.088 226 I CA 1.187 62.301 61.300 -0.310 0.000 1.357 226 I CB -0.613 37.133 38.000 -0.422 0.000 1.051 226 I HN -0.089 nan 8.210 nan 0.000 0.409 227 L N 0.768 121.780 121.223 -0.352 0.000 2.042 227 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 227 L C 2.344 179.174 176.870 -0.068 0.000 1.076 227 L CA 1.764 56.481 54.840 -0.204 0.000 0.749 227 L CB -0.462 41.558 42.059 -0.065 0.000 0.893 227 L HN 0.303 nan 8.230 nan 0.000 0.432 228 N N -0.434 118.222 118.700 -0.074 0.000 2.244 228 N HA -0.196 4.543 4.740 -0.002 0.000 0.183 228 N C 1.856 177.343 175.510 -0.038 0.000 1.016 228 N CA 1.528 54.555 53.050 -0.039 0.000 0.866 228 N CB -0.144 38.318 38.487 -0.041 0.000 0.980 228 N HN 0.423 nan 8.380 nan 0.000 0.430 229 M N 1.409 120.970 119.600 -0.064 0.000 2.117 229 M HA -0.100 4.379 4.480 -0.002 0.000 0.262 229 M C 1.803 178.091 176.300 -0.019 0.000 1.065 229 M CA 1.277 56.548 55.300 -0.048 0.000 1.114 229 M CB -0.520 32.037 32.600 -0.071 0.000 1.361 229 M HN -0.141 nan 8.290 nan 0.000 0.408 230 V N 1.275 121.179 119.914 -0.017 0.000 2.295 230 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 230 V C 2.850 178.994 176.094 0.084 0.000 1.049 230 V CA 1.806 64.151 62.300 0.074 0.000 1.024 230 V CB -1.670 30.259 31.823 0.176 0.000 0.648 230 V HN 0.625 nan 8.190 nan 0.000 0.447 231 A N -0.403 122.455 122.820 0.063 0.000 1.892 231 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 231 A C 2.348 179.917 177.584 -0.026 0.000 1.188 231 A CA 2.107 54.156 52.037 0.019 0.000 0.631 231 A CB -0.537 18.475 19.000 0.019 0.000 0.822 231 A HN 0.532 nan 8.150 nan 0.000 0.447 232 E N 0.247 120.437 120.200 -0.016 0.000 2.072 232 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 232 E C 1.947 178.535 176.600 -0.020 0.000 0.985 232 E CA 1.419 57.805 56.400 -0.024 0.000 0.801 232 E CB -0.212 29.477 29.700 -0.018 0.000 0.750 232 E HN 0.656 nan 8.360 nan 0.000 0.452 233 K N 0.032 120.432 120.400 -0.000 0.000 2.097 233 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 233 K C 2.213 178.814 176.600 0.002 0.000 1.049 233 K CA 0.916 57.210 56.287 0.013 0.000 0.933 233 K CB -0.006 32.519 32.500 0.042 0.000 0.717 233 K HN 0.196 nan 8.250 nan 0.000 0.442 234 L N -0.414 120.801 121.223 -0.014 0.000 2.567 234 L HA 0.133 4.472 4.340 -0.002 0.000 0.225 234 L C 0.850 177.620 176.870 -0.168 0.000 1.119 234 L CA 0.174 54.977 54.840 -0.062 0.000 0.871 234 L CB 0.031 42.063 42.059 -0.044 0.000 1.036 234 L HN 0.358 nan 8.230 nan 0.000 0.459 235 G N 1.110 109.825 108.800 -0.141 0.000 2.272 235 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.280 235 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.280 235 G C -0.028 174.724 174.900 -0.247 0.000 1.067 235 G CA 0.105 45.111 45.100 -0.157 0.000 0.902 235 G HN 0.187 nan 8.290 nan 0.000 0.500 236 K N -0.163 120.072 120.400 -0.275 0.000 2.400 236 K HA 0.725 5.044 4.320 -0.002 0.000 0.246 236 K C 0.647 177.158 176.600 -0.149 0.000 0.995 236 K CA -0.133 55.952 56.287 -0.337 0.000 0.840 236 K CB 1.643 33.739 32.500 -0.672 0.000 1.293 236 K HN 0.582 nan 8.250 nan 0.000 0.445 237 S N 0.061 115.707 115.700 -0.089 0.000 2.603 237 S HA 0.229 4.697 4.470 -0.002 0.000 0.268 237 S C -1.835 172.781 174.600 0.027 0.000 1.317 237 S CA -0.817 57.371 58.200 -0.020 0.000 1.012 237 S CB 0.993 64.196 63.200 0.004 0.000 0.926 237 S HN 0.229 nan 8.310 nan 0.000 0.539 238 P HA -0.101 nan 4.420 nan 0.000 0.216 238 P C 1.592 178.948 177.300 0.094 0.000 1.153 238 P CA 2.043 65.179 63.100 0.060 0.000 0.858 238 P CB -0.236 31.481 31.700 0.028 0.000 0.789 239 A N -0.477 122.392 122.820 0.082 0.000 1.902 239 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 239 A C 2.263 179.936 177.584 0.149 0.000 1.181 239 A CA 1.674 53.773 52.037 0.104 0.000 0.623 239 A CB -1.361 17.690 19.000 0.086 0.000 0.818 239 A HN 0.192 nan 8.150 nan 0.000 0.443 240 Q N -0.549 119.346 119.800 0.160 0.000 2.096 240 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 240 Q C 2.145 178.380 176.000 0.392 0.000 0.982 240 Q CA 1.711 57.670 55.803 0.260 0.000 0.850 240 Q CB -0.355 28.526 28.738 0.239 0.000 0.901 240 Q HN 0.508 nan 8.270 nan 0.000 0.422 241 V N 0.804 120.930 119.914 0.353 0.000 2.343 241 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 241 V C 2.261 178.552 176.094 0.329 0.000 1.051 241 V CA 1.775 64.334 62.300 0.431 0.000 1.036 241 V CB -1.000 31.043 31.823 0.368 0.000 0.654 241 V HN 0.408 nan 8.190 nan 0.000 0.451 242 A N -0.208 122.766 122.820 0.256 0.000 1.908 242 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 242 A C 2.220 179.981 177.584 0.295 0.000 1.181 242 A CA 1.945 54.125 52.037 0.239 0.000 0.627 242 A CB -0.518 18.585 19.000 0.171 0.000 0.818 242 A HN 0.513 nan 8.150 nan 0.000 0.445 243 L N -1.598 119.754 121.223 0.216 0.000 2.044 243 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 243 L C 2.737 179.632 176.870 0.041 0.000 1.075 243 L CA 1.558 56.484 54.840 0.144 0.000 0.747 243 L CB -0.412 41.699 42.059 0.087 0.000 0.903 243 L HN 0.344 nan 8.230 nan 0.000 0.435 244 R N -0.169 120.322 120.500 -0.014 0.000 2.096 244 R HA -0.244 4.095 4.340 -0.002 0.000 0.235 244 R C 2.051 178.274 176.300 -0.128 0.000 1.127 244 R CA 1.571 57.529 56.100 -0.236 0.000 0.968 244 R CB -0.859 29.102 30.300 -0.565 0.000 0.861 244 R HN 0.438 nan 8.270 nan 0.000 0.440 245 W N 0.222 121.431 121.300 -0.152 0.000 2.335 245 W HA -0.083 4.578 4.660 0.003 0.000 0.311 245 W C 1.918 178.360 176.519 -0.128 0.000 1.213 245 W CA 2.378 59.623 57.345 -0.167 0.000 1.274 245 W CB -0.880 28.340 29.460 -0.401 0.000 1.148 245 W HN 0.166 nan 8.180 nan 0.000 0.498 246 G N 0.840 109.624 108.800 -0.025 0.000 2.446 246 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 246 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 246 G C 1.545 176.000 174.900 -0.742 0.000 1.168 246 G CA 1.420 46.260 45.100 -0.433 0.000 0.771 246 G HN 0.360 nan 8.290 nan 0.000 0.551 247 L N -0.156 120.862 121.223 -0.341 0.000 2.012 247 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 247 L C 3.129 179.813 176.870 -0.311 0.000 1.073 247 L CA 1.470 56.172 54.840 -0.229 0.000 0.748 247 L CB -0.536 41.410 42.059 -0.189 0.000 0.891 247 L HN 0.287 nan 8.230 nan 0.000 0.431 248 Q N -0.914 118.639 119.800 -0.412 0.000 2.291 248 Q HA -0.126 4.213 4.340 -0.002 0.000 0.205 248 Q C 2.117 177.830 176.000 -0.478 0.000 0.970 248 Q CA 0.929 56.437 55.803 -0.492 0.000 0.876 248 Q CB 0.008 28.334 28.738 -0.687 0.000 0.935 248 Q HN 0.475 nan 8.270 nan 0.000 0.455 249 M N -1.209 118.050 119.600 -0.569 0.000 2.630 249 M HA 0.044 4.523 4.480 -0.002 0.000 0.254 249 M C 0.986 177.069 176.300 -0.362 0.000 1.092 249 M CA 1.026 56.018 55.300 -0.514 0.000 1.087 249 M CB -0.070 31.990 32.600 -0.901 0.000 1.453 249 M HN 0.399 nan 8.290 nan 0.000 0.509 250 G N 1.991 110.603 108.800 -0.314 0.000 2.140 250 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.211 250 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.211 250 G C -0.043 174.720 174.900 -0.229 0.000 1.013 250 G CA 0.244 45.300 45.100 -0.072 0.000 0.705 250 G HN 0.707 nan 8.290 nan 0.000 0.508 251 H N -1.450 117.465 119.070 -0.258 0.000 2.865 251 H HA 0.797 5.344 4.556 -0.016 0.000 0.372 251 H C 0.404 175.605 175.328 -0.212 0.000 1.173 251 H CA -0.233 55.521 56.048 -0.490 0.000 1.147 251 H CB 1.436 30.973 29.762 -0.375 0.000 1.805 251 H HN 0.472 nan 8.280 nan 0.000 0.553 252 S N 0.874 116.600 115.700 0.042 0.000 2.600 252 S HA 0.436 4.905 4.470 -0.002 0.000 0.265 252 S C 0.461 175.248 174.600 0.312 0.000 1.325 252 S CA -0.232 58.156 58.200 0.313 0.000 1.002 252 S CB 1.204 64.621 63.200 0.362 0.000 0.921 252 S HN 0.767 nan 8.310 nan 0.000 0.554 253 V N -0.981 119.084 119.914 0.251 0.000 2.789 253 V HA 0.621 4.740 4.120 -0.002 0.000 0.311 253 V C -0.586 175.614 176.094 0.177 0.000 1.073 253 V CA -1.064 61.379 62.300 0.239 0.000 0.921 253 V CB 1.297 33.252 31.823 0.220 0.000 1.009 253 V HN 0.913 nan 8.190 nan 0.000 0.426 254 L N 3.617 124.961 121.223 0.202 0.000 2.999 254 L HA 0.412 4.751 4.340 -0.002 0.000 0.263 254 L C -2.305 174.681 176.870 0.194 0.000 1.320 254 L CA -1.344 53.597 54.840 0.169 0.000 0.913 254 L CB 1.105 43.299 42.059 0.225 0.000 1.296 254 L HN 0.490 nan 8.230 nan 0.000 0.546 255 P HA -0.035 nan 4.420 nan 0.000 0.264 255 P C -0.513 176.883 177.300 0.160 0.000 1.193 255 P CA 0.150 63.364 63.100 0.189 0.000 0.763 255 P CB 1.023 32.843 31.700 0.201 0.000 0.810 256 K N 2.541 123.015 120.400 0.123 0.000 2.183 256 K HA 0.465 4.784 4.320 -0.002 0.000 0.274 256 K C -0.868 175.751 176.600 0.032 0.000 1.009 256 K CA -0.363 55.965 56.287 0.070 0.000 0.888 256 K CB 0.903 33.439 32.500 0.059 0.000 1.078 256 K HN 0.468 nan 8.250 nan 0.000 0.459 257 S N 1.440 117.139 115.700 -0.000 0.000 2.537 257 S HA 0.265 4.734 4.470 -0.002 0.000 0.271 257 S C -0.086 174.486 174.600 -0.047 0.000 1.148 257 S CA -0.421 57.768 58.200 -0.019 0.000 0.868 257 S CB 1.122 64.326 63.200 0.006 0.000 1.115 257 S HN 0.659 nan 8.310 nan 0.000 0.461 258 T N 0.046 114.571 114.554 -0.049 0.000 3.134 258 T HA 0.310 4.659 4.350 -0.002 0.000 0.260 258 T C 0.250 174.923 174.700 -0.043 0.000 1.027 258 T CA -0.358 61.711 62.100 -0.053 0.000 0.913 258 T CB -0.407 68.428 68.868 -0.055 0.000 1.046 258 T HN 0.467 nan 8.240 nan 0.000 0.553 259 N N 1.604 120.284 118.700 -0.033 0.000 2.424 259 N HA 0.129 4.868 4.740 -0.002 0.000 0.271 259 N C 0.740 176.242 175.510 -0.012 0.000 0.985 259 N CA -0.155 52.882 53.050 -0.021 0.000 0.921 259 N CB 2.059 40.538 38.487 -0.013 0.000 1.149 259 N HN 0.366 nan 8.380 nan 0.000 0.492 260 E N 3.013 123.206 120.200 -0.012 0.000 2.097 260 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 260 E C 1.484 178.097 176.600 0.022 0.000 1.000 260 E CA 1.830 58.228 56.400 -0.003 0.000 0.804 260 E CB -0.197 29.502 29.700 -0.003 0.000 0.740 260 E HN 0.839 nan 8.360 nan 0.000 0.454 261 G N 0.635 109.449 108.800 0.023 0.000 2.421 261 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 261 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 261 G C 1.629 176.562 174.900 0.055 0.000 1.171 261 G CA 0.742 45.864 45.100 0.037 0.000 0.775 261 G HN 0.182 nan 8.290 nan 0.000 0.543 262 R N -0.122 120.406 120.500 0.046 0.000 2.096 262 R HA 0.074 4.413 4.340 -0.002 0.000 0.235 262 R C 2.584 178.948 176.300 0.107 0.000 1.127 262 R CA 0.925 57.063 56.100 0.064 0.000 0.968 262 R CB -0.416 29.909 30.300 0.042 0.000 0.861 262 R HN 0.376 nan 8.270 nan 0.000 0.440 263 I N 1.144 121.766 120.570 0.087 0.000 2.208 263 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 263 I C 2.506 178.790 176.117 0.279 0.000 1.097 263 I CA 1.304 62.679 61.300 0.126 0.000 1.363 263 I CB -0.234 37.746 38.000 -0.032 0.000 1.051 263 I HN 0.057 nan 8.210 nan 0.000 0.413 264 K N 1.504 122.023 120.400 0.198 0.000 2.026 264 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 264 K C 1.999 178.738 176.600 0.232 0.000 1.048 264 K CA 1.886 58.310 56.287 0.229 0.000 0.929 264 K CB -0.383 32.204 32.500 0.146 0.000 0.713 264 K HN 0.344 nan 8.250 nan 0.000 0.439 265 E N -0.069 120.230 120.200 0.165 0.000 2.085 265 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 265 E C 1.328 178.024 176.600 0.159 0.000 0.994 265 E CA 1.571 58.051 56.400 0.133 0.000 0.801 265 E CB -0.160 29.596 29.700 0.093 0.000 0.743 265 E HN 0.345 nan 8.360 nan 0.000 0.453 266 N N -0.308 118.512 118.700 0.200 0.000 2.381 266 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 266 N C 1.194 176.807 175.510 0.171 0.000 1.025 266 N CA 0.632 53.801 53.050 0.198 0.000 0.888 266 N CB -0.270 38.370 38.487 0.254 0.000 0.965 266 N HN 0.210 nan 8.380 nan 0.000 0.438 267 F N 1.354 121.314 119.950 0.016 0.000 2.743 267 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 267 F C 0.330 176.051 175.800 -0.132 0.000 1.131 267 F CA -0.010 57.899 58.000 -0.151 0.000 1.426 267 F CB 0.041 38.954 39.000 -0.146 0.000 1.116 267 F HN -0.141 nan 8.300 nan 0.000 0.583 268 N N 0.891 119.603 118.700 0.018 0.000 3.254 268 N HA 0.087 4.826 4.740 -0.002 0.000 0.308 268 N C 0.496 176.035 175.510 0.047 0.000 1.281 268 N CA 0.389 53.464 53.050 0.041 0.000 1.212 268 N CB 0.178 38.748 38.487 0.138 0.000 1.478 268 N HN 0.205 nan 8.380 nan 0.000 0.548 269 V N -3.417 116.219 119.914 -0.464 0.000 3.199 269 V HA 0.389 4.508 4.120 -0.002 0.000 0.331 269 V C 0.277 175.780 176.094 -0.986 0.000 1.446 269 V CA -0.151 61.779 62.300 -0.616 0.000 1.120 269 V CB -0.894 30.543 31.823 -0.643 0.000 1.051 269 V HN -0.017 nan 8.190 nan 0.000 0.495 270 F N 1.552 121.318 119.950 -0.306 0.000 2.712 270 F HA 0.344 4.868 4.527 -0.004 0.000 0.297 270 F C 1.683 177.355 175.800 -0.214 0.000 1.114 270 F CA 0.154 57.965 58.000 -0.315 0.000 1.305 270 F CB 0.212 39.037 39.000 -0.292 0.000 1.086 270 F HN 0.325 nan 8.300 nan 0.000 0.599 271 D N -0.029 120.419 120.400 0.080 0.000 2.358 271 D HA 0.008 4.647 4.640 -0.002 0.000 0.224 271 D C 0.022 176.464 176.300 0.237 0.000 1.123 271 D CA 0.042 54.131 54.000 0.147 0.000 0.833 271 D CB -0.385 40.522 40.800 0.178 0.000 0.946 271 D HN 0.401 nan 8.370 nan 0.000 0.505 272 W N 0.010 121.295 121.300 -0.025 0.000 2.989 272 W HA 0.520 5.182 4.660 0.003 0.000 0.344 272 W C -1.576 174.919 176.519 -0.040 0.000 1.233 272 W CA -1.046 56.284 57.345 -0.025 0.000 1.187 272 W CB 0.416 29.865 29.460 -0.018 0.000 1.443 272 W HN -0.080 nan 8.180 nan 0.000 0.573 273 S N -0.002 115.733 115.700 0.058 0.000 2.618 273 S HA 0.729 5.198 4.470 -0.002 0.000 0.277 273 S C -1.172 173.509 174.600 0.135 0.000 1.138 273 S CA -0.939 57.160 58.200 -0.168 0.000 0.844 273 S CB 2.184 65.291 63.200 -0.155 0.000 1.127 273 S HN 0.449 nan 8.310 nan 0.000 0.474 274 I N 2.629 123.222 120.570 0.038 0.000 2.337 274 I HA 0.337 4.506 4.170 -0.002 0.000 0.291 274 I C -2.173 174.029 176.117 0.142 0.000 1.046 274 I CA -2.135 59.300 61.300 0.224 0.000 1.324 274 I CB 0.870 39.053 38.000 0.305 0.000 1.409 274 I HN 0.469 nan 8.210 nan 0.000 0.494 275 P HA 0.048 nan 4.420 nan 0.000 0.270 275 P C 0.060 177.469 177.300 0.181 0.000 1.223 275 P CA -0.182 63.003 63.100 0.142 0.000 0.785 275 P CB 0.782 32.578 31.700 0.160 0.000 0.923 276 D N 0.075 120.559 120.400 0.140 0.000 2.123 276 D HA -0.209 4.430 4.640 -0.002 0.000 0.196 276 D C 1.636 178.101 176.300 0.275 0.000 0.992 276 D CA 1.713 55.815 54.000 0.171 0.000 0.833 276 D CB -0.574 40.293 40.800 0.112 0.000 0.954 276 D HN 0.457 nan 8.370 nan 0.000 0.455 277 Y N 1.113 121.503 120.300 0.149 0.000 2.200 277 Y HA -0.112 4.438 4.550 0.001 0.000 0.290 277 Y C 2.451 178.461 175.900 0.183 0.000 1.137 277 Y CA 1.256 59.441 58.100 0.142 0.000 1.163 277 Y CB -0.294 38.224 38.460 0.095 0.000 0.988 277 Y HN -0.153 nan 8.280 nan 0.000 0.518 278 M N -1.447 118.233 119.600 0.134 0.000 2.108 278 M HA -0.218 4.261 4.480 -0.002 0.000 0.261 278 M C 2.066 178.531 176.300 0.275 0.000 1.066 278 M CA 1.918 57.287 55.300 0.115 0.000 1.107 278 M CB -0.657 32.091 32.600 0.247 0.000 1.356 278 M HN 0.378 nan 8.290 nan 0.000 0.406 279 F N 1.165 121.242 119.950 0.211 0.000 2.161 279 F HA -0.181 4.323 4.527 -0.038 0.000 0.300 279 F C 2.373 178.346 175.800 0.289 0.000 1.089 279 F CA 1.518 59.690 58.000 0.287 0.000 1.282 279 F CB -0.329 38.732 39.000 0.101 0.000 1.010 279 F HN 0.075 nan 8.300 nan 0.000 0.485 280 A N 0.092 123.018 122.820 0.176 0.000 1.978 280 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 280 A C 2.190 179.739 177.584 -0.058 0.000 1.170 280 A CA 1.752 53.807 52.037 0.030 0.000 0.636 280 A CB -0.662 18.336 19.000 -0.004 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.448 281 K N -1.268 119.057 120.400 -0.124 0.000 2.211 281 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 281 K C 1.341 177.828 176.600 -0.187 0.000 1.050 281 K CA 1.251 57.417 56.287 -0.201 0.000 0.945 281 K CB -0.331 31.991 32.500 -0.296 0.000 0.732 281 K HN 0.555 nan 8.250 nan 0.000 0.451 282 F N 1.120 120.953 119.950 -0.195 0.000 2.269 282 F HA -0.159 4.367 4.527 -0.003 0.000 0.301 282 F C 2.359 178.060 175.800 -0.165 0.000 1.082 282 F CA 0.772 58.640 58.000 -0.220 0.000 1.360 282 F CB -0.292 38.534 39.000 -0.289 0.000 1.041 282 F HN 0.035 nan 8.300 nan 0.000 0.512 283 A N 0.383 123.226 122.820 0.038 0.000 2.125 283 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 283 A C 1.925 179.500 177.584 -0.014 0.000 1.156 283 A CA 1.671 53.718 52.037 0.017 0.000 0.671 283 A CB -0.852 18.152 19.000 0.008 0.000 0.794 283 A HN 0.600 nan 8.150 nan 0.000 0.459 284 E N -0.430 119.742 120.200 -0.046 0.000 2.463 284 E HA 0.218 4.567 4.350 -0.002 0.000 0.193 284 E C -0.084 176.481 176.600 -0.059 0.000 1.041 284 E CA -0.481 55.890 56.400 -0.049 0.000 0.879 284 E CB -0.212 29.454 29.700 -0.057 0.000 0.997 284 E HN 0.575 nan 8.360 nan 0.000 0.478 285 I N 2.949 123.476 120.570 -0.071 0.000 2.588 285 I HA -0.006 4.163 4.170 -0.002 0.000 0.283 285 I C 0.804 176.906 176.117 -0.024 0.000 1.119 285 I CA -0.215 61.041 61.300 -0.072 0.000 1.419 285 I CB 0.597 38.535 38.000 -0.102 0.000 1.394 285 I HN 0.071 nan 8.210 nan 0.000 0.562 286 E N 6.131 126.325 120.200 -0.011 0.000 2.413 286 E HA 0.053 4.402 4.350 -0.002 0.000 0.263 286 E C -0.484 176.156 176.600 0.067 0.000 1.015 286 E CA -0.024 56.389 56.400 0.022 0.000 0.916 286 E CB 0.576 30.286 29.700 0.018 0.000 0.947 286 E HN 0.333 nan 8.360 nan 0.000 0.440 287 Q N 0.389 120.254 119.800 0.108 0.000 2.316 287 Q HA 0.687 5.026 4.340 -0.002 0.000 0.264 287 Q C -0.885 175.287 176.000 0.287 0.000 0.987 287 Q CA -0.754 55.185 55.803 0.227 0.000 0.852 287 Q CB 2.205 31.059 28.738 0.193 0.000 1.287 287 Q HN 0.510 nan 8.270 nan 0.000 0.448 288 A N 2.446 125.455 122.820 0.315 0.000 2.555 288 A HA 0.505 4.824 4.320 -0.002 0.000 0.297 288 A C -1.035 176.349 177.584 -0.332 0.000 1.060 288 A CA -0.771 51.272 52.037 0.010 0.000 0.710 288 A CB 1.408 20.402 19.000 -0.009 0.000 1.282 288 A HN 0.645 nan 8.150 nan 0.000 0.399 289 R N 2.558 122.412 120.500 -1.076 0.000 2.347 289 R HA 0.432 4.770 4.340 -0.002 0.000 0.304 289 R C -0.087 175.917 176.300 -0.493 0.000 1.072 289 R CA -0.387 54.902 56.100 -1.353 0.000 0.980 289 R CB 0.270 29.536 30.300 -1.725 0.000 0.986 289 R HN 0.787 nan 8.270 nan 0.000 0.448 290 L N 3.900 124.986 121.223 -0.228 0.000 2.127 290 L HA 0.063 4.402 4.340 -0.002 0.000 0.203 290 L C 0.419 177.364 176.870 0.125 0.000 1.080 290 L CA 0.551 55.391 54.840 0.000 0.000 0.768 290 L CB 0.237 42.343 42.059 0.079 0.000 0.924 290 L HN 0.382 nan 8.230 nan 0.000 0.444 291 V N 0.719 120.731 119.914 0.163 0.000 2.270 291 V HA 0.039 4.158 4.120 -0.002 0.000 0.263 291 V C 1.320 177.673 176.094 0.431 0.000 1.066 291 V CA 0.271 62.824 62.300 0.422 0.000 0.857 291 V CB 0.575 32.766 31.823 0.613 0.000 1.099 291 V HN 0.398 nan 8.190 nan 0.000 0.476 292 T N -0.226 114.575 114.554 0.411 0.000 3.067 292 T HA 0.116 4.465 4.350 -0.002 0.000 0.261 292 T C 1.595 176.671 174.700 0.626 0.000 1.110 292 T CA 0.731 63.097 62.100 0.443 0.000 1.113 292 T CB 0.065 69.091 68.868 0.262 0.000 0.917 292 T HN 1.315 nan 8.240 nan 0.000 0.499 293 G N 1.576 110.679 108.800 0.504 0.000 2.179 293 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.257 293 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.257 293 G C 1.074 175.862 174.900 -0.186 0.000 1.010 293 G CA 1.031 46.160 45.100 0.049 0.000 0.736 293 G HN 1.137 nan 8.290 nan 0.000 0.513 294 S N -0.097 115.620 115.700 0.030 0.000 2.419 294 S HA -0.151 4.318 4.470 -0.002 0.000 0.235 294 S C 2.069 176.631 174.600 -0.064 0.000 1.019 294 S CA 1.888 60.076 58.200 -0.019 0.000 0.982 294 S CB -0.700 62.520 63.200 0.034 0.000 0.789 294 S HN 1.521 nan 8.310 nan 0.000 0.490 295 F N 1.099 120.944 119.950 -0.176 0.000 2.408 295 F HA 0.256 4.781 4.527 -0.003 0.000 0.300 295 F C 1.458 177.154 175.800 -0.173 0.000 1.090 295 F CA 0.478 58.369 58.000 -0.182 0.000 1.427 295 F CB -0.441 38.425 39.000 -0.225 0.000 1.070 295 F HN 0.142 nan 8.300 nan 0.000 0.549 296 L N 0.560 121.321 121.223 -0.769 0.000 2.693 296 L HA 0.295 4.634 4.340 -0.002 0.000 0.235 296 L C -0.228 176.516 176.870 -0.210 0.000 1.127 296 L CA -0.307 54.180 54.840 -0.589 0.000 0.914 296 L CB 0.594 42.151 42.059 -0.837 0.000 1.193 296 L HN -0.063 nan 8.230 nan 0.000 0.502 297 V N -0.052 119.776 119.914 -0.144 0.000 2.459 297 V HA 0.471 4.590 4.120 -0.002 0.000 0.295 297 V C -0.703 175.417 176.094 0.044 0.000 1.029 297 V CA -0.559 61.720 62.300 -0.035 0.000 0.874 297 V CB 1.740 33.525 31.823 -0.064 0.000 0.985 297 V HN 0.152 nan 8.190 nan 0.000 0.438 298 H N 2.945 121.984 119.070 -0.051 0.000 3.123 298 H HA 0.198 4.752 4.556 -0.002 0.000 0.346 298 H C 0.560 175.862 175.328 -0.043 0.000 1.138 298 H CA -0.055 55.965 56.048 -0.047 0.000 1.273 298 H CB 2.350 32.078 29.762 -0.055 0.000 1.926 298 H HN 0.853 nan 8.280 nan 0.000 0.524 299 E N 1.158 121.133 120.200 -0.376 0.000 2.153 299 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 299 E C 0.947 177.551 176.600 0.006 0.000 0.988 299 E CA 2.013 58.316 56.400 -0.160 0.000 0.811 299 E CB 0.181 29.759 29.700 -0.204 0.000 0.746 299 E HN 0.571 nan 8.360 nan 0.000 0.466 300 T N -2.338 112.347 114.554 0.218 0.000 2.955 300 T HA 0.243 4.592 4.350 -0.002 0.000 0.251 300 T C 1.514 176.291 174.700 0.129 0.000 1.002 300 T CA -0.282 61.924 62.100 0.177 0.000 0.970 300 T CB 0.012 68.974 68.868 0.156 0.000 1.091 300 T HN 0.134 nan 8.240 nan 0.000 0.495 301 L N 1.101 122.432 121.223 0.180 0.000 2.766 301 L HA 0.481 4.820 4.340 -0.002 0.000 0.242 301 L C 0.665 177.483 176.870 -0.087 0.000 1.136 301 L CA -0.256 54.531 54.840 -0.089 0.000 0.933 301 L CB 0.894 42.721 42.059 -0.386 0.000 1.241 301 L HN 0.211 nan 8.230 nan 0.000 0.522 302 S N -0.776 114.905 115.700 -0.031 0.000 2.568 302 S HA 0.479 4.948 4.470 -0.002 0.000 0.293 302 S C -1.998 172.488 174.600 -0.190 0.000 1.089 302 S CA -1.247 56.891 58.200 -0.102 0.000 0.945 302 S CB 1.618 64.797 63.200 -0.035 0.000 1.077 302 S HN -0.181 nan 8.310 nan 0.000 0.485 303 P HA 0.032 nan 4.420 nan 0.000 0.222 303 P C -0.866 176.055 177.300 -0.632 0.000 1.147 303 P CA 1.106 63.875 63.100 -0.551 0.000 0.790 303 P CB -0.085 31.117 31.700 -0.829 0.000 0.780 304 Y N -0.550 119.673 120.300 -0.128 0.000 2.402 304 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 304 Y C 1.424 177.262 175.900 -0.103 0.000 0.960 304 Y CA -0.857 57.160 58.100 -0.138 0.000 1.228 304 Y CB 0.935 39.271 38.460 -0.206 0.000 1.120 304 Y HN -0.251 nan 8.280 nan 0.000 0.491 305 K N 1.281 121.702 120.400 0.035 0.000 2.366 305 K HA 0.066 4.385 4.320 -0.002 0.000 0.198 305 K C 0.185 176.780 176.600 -0.007 0.000 1.044 305 K CA 0.666 56.953 56.287 -0.001 0.000 0.973 305 K CB 0.257 32.747 32.500 -0.016 0.000 0.767 305 K HN 0.644 nan 8.250 nan 0.000 0.475 306 S N -1.415 114.293 115.700 0.013 0.000 2.596 306 S HA 0.325 4.794 4.470 -0.002 0.000 0.270 306 S C 0.715 175.313 174.600 -0.005 0.000 1.155 306 S CA -0.902 57.299 58.200 0.002 0.000 0.827 306 S CB 0.763 63.969 63.200 0.010 0.000 1.130 306 S HN -0.034 nan 8.310 nan 0.000 0.467 307 I N 1.229 121.809 120.570 0.017 0.000 2.208 307 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 307 I C 2.813 178.999 176.117 0.115 0.000 1.097 307 I CA 1.943 63.282 61.300 0.065 0.000 1.363 307 I CB -0.289 37.800 38.000 0.148 0.000 1.051 307 I HN 0.943 nan 8.210 nan 0.000 0.413 308 E N 1.004 121.268 120.200 0.106 0.000 2.097 308 E HA -0.279 4.070 4.350 -0.002 0.000 0.196 308 E C 2.032 178.673 176.600 0.068 0.000 1.000 308 E CA 1.568 58.038 56.400 0.117 0.000 0.804 308 E CB 0.033 29.781 29.700 0.079 0.000 0.740 308 E HN 0.517 nan 8.360 nan 0.000 0.454 309 E N 0.141 120.353 120.200 0.020 0.000 2.072 309 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 309 E C 2.221 178.751 176.600 -0.116 0.000 0.985 309 E CA 0.836 57.244 56.400 0.012 0.000 0.801 309 E CB -0.147 29.598 29.700 0.074 0.000 0.750 309 E HN 0.210 nan 8.360 nan 0.000 0.452 310 L N -0.034 120.975 121.223 -0.358 0.000 2.043 310 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 310 L C 1.339 177.718 176.870 -0.818 0.000 1.075 310 L CA 1.822 56.080 54.840 -0.970 0.000 0.752 310 L CB -0.417 40.938 42.059 -1.173 0.000 0.891 310 L HN 0.205 nan 8.230 nan 0.000 0.432 311 W N -0.061 121.158 121.300 -0.136 0.000 3.316 311 W HA 0.206 4.868 4.660 0.003 0.000 0.327 311 W C 0.318 176.814 176.519 -0.039 0.000 1.232 311 W CA -0.301 57.009 57.345 -0.059 0.000 1.805 311 W CB -0.081 29.388 29.460 0.014 0.000 1.090 311 W HN 0.103 nan 8.180 nan 0.000 0.654 312 D N 0.512 120.956 120.400 0.073 0.000 2.686 312 D HA -0.207 4.432 4.640 -0.002 0.000 0.235 312 D C 1.488 177.841 176.300 0.089 0.000 1.160 312 D CA 1.796 55.828 54.000 0.053 0.000 0.645 312 D CB -1.299 39.508 40.800 0.011 0.000 1.039 312 D HN 0.569 nan 8.370 nan 0.000 0.423 313 G N 0.147 109.023 108.800 0.127 0.000 2.176 313 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.253 313 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.253 313 G C 0.171 175.163 174.900 0.152 0.000 0.979 313 G CA 0.339 45.510 45.100 0.119 0.000 0.641 313 G HN 0.496 nan 8.290 nan 0.000 0.530 314 E N 0.183 120.512 120.200 0.214 0.000 1.852 314 E HA 0.552 4.901 4.350 -0.002 0.000 0.276 314 E C -0.007 176.764 176.600 0.284 0.000 1.163 314 E CA -0.127 56.410 56.400 0.229 0.000 1.117 314 E CB 0.412 30.236 29.700 0.208 0.000 1.124 314 E HN 0.451 nan 8.360 nan 0.000 0.458 315 I N 0.000 120.723 120.570 0.255 0.000 2.984 315 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 315 I CA 0.000 61.380 61.300 0.133 0.000 1.566 315 I CB 0.000 38.051 38.000 0.085 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494