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 1klj_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLRXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 0.000 176.142 176.117 0.041 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 4.797 124.746 119.914 0.057 0.000 2.350 17 V HA 0.686 4.806 4.120 -0.001 0.000 0.276 17 V C 1.071 177.201 176.094 0.059 0.000 1.028 17 V CA 0.781 63.111 62.300 0.049 0.000 0.860 17 V CB 1.145 32.996 31.823 0.048 0.000 0.990 17 V HN 1.158 nan 8.190 nan 0.000 0.453 18 G N 3.831 112.653 108.800 0.037 0.000 2.142 18 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.225 18 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.225 18 G C 0.336 175.257 174.900 0.035 0.000 1.015 18 G CA 0.005 45.122 45.100 0.028 0.000 0.716 18 G HN 1.243 nan 8.290 nan 0.000 0.508 19 G N -1.000 107.818 108.800 0.030 0.000 2.971 19 G HA2 0.782 4.742 3.960 -0.001 0.000 0.235 19 G HA3 0.782 4.742 3.960 -0.001 0.000 0.235 19 G C -0.278 174.624 174.900 0.003 0.000 1.351 19 G CA -0.589 44.526 45.100 0.025 0.000 1.039 19 G HN 0.406 nan 8.290 nan 0.000 0.563 20 K N -1.281 119.114 120.400 -0.008 0.000 2.433 20 K HA 0.542 4.862 4.320 -0.001 0.000 0.252 20 K C -1.059 175.523 176.600 -0.030 0.000 1.015 20 K CA -0.834 55.444 56.287 -0.015 0.000 0.860 20 K CB 2.638 35.130 32.500 -0.013 0.000 1.359 20 K HN 0.209 nan 8.250 nan 0.000 0.452 21 V N 1.349 121.250 119.914 -0.022 0.000 2.655 21 V HA -0.046 4.074 4.120 -0.001 0.000 0.300 21 V C 0.147 176.228 176.094 -0.021 0.000 1.044 21 V CA -0.405 61.883 62.300 -0.020 0.000 1.095 21 V CB 0.926 32.764 31.823 0.025 0.000 0.952 21 V HN 0.805 nan 8.190 nan 0.000 0.485 22 c N 9.190 127.763 118.600 -0.044 0.000 2.566 22 c HA 0.382 4.952 4.570 -0.001 0.000 0.393 22 c C -1.962 172.113 174.090 -0.024 0.000 1.309 22 c CA -1.806 54.482 56.329 -0.069 0.000 1.801 22 c CB -0.115 42.313 42.510 -0.137 0.000 2.493 22 c HN 0.760 nan 8.230 nan 0.000 0.575 23 P HA 0.036 nan 4.420 nan 0.000 0.264 23 P C -0.652 176.508 177.300 -0.233 0.000 1.183 23 P CA 0.264 63.297 63.100 -0.113 0.000 0.763 23 P CB 0.370 32.011 31.700 -0.099 0.000 0.807 24 K N 2.664 122.752 120.400 -0.520 0.000 2.504 24 K HA 0.071 4.391 4.320 -0.001 0.000 0.278 24 K C 1.134 177.615 176.600 -0.198 0.000 1.025 24 K CA 1.104 57.040 56.287 -0.585 0.000 1.093 24 K CB -0.908 31.143 32.500 -0.749 0.000 0.873 24 K HN 0.781 nan 8.250 nan 0.000 0.483 25 G N 3.709 112.448 108.800 -0.101 0.000 2.254 25 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.225 25 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.225 25 G C 0.480 175.232 174.900 -0.247 0.000 1.003 25 G CA 0.274 45.304 45.100 -0.116 0.000 0.622 25 G HN 0.744 nan 8.290 nan 0.000 0.507 26 E N -0.696 119.353 120.200 -0.252 0.000 2.479 26 E HA 0.296 4.645 4.350 -0.001 0.000 0.193 26 E C 0.245 176.563 176.600 -0.470 0.000 1.049 26 E CA 0.454 56.671 56.400 -0.305 0.000 0.870 26 E CB 0.284 29.862 29.700 -0.204 0.000 0.944 26 E HN 0.415 nan 8.360 nan 0.000 0.492 27 c N 1.558 119.855 118.600 -0.504 0.000 3.206 27 c HA 0.189 4.759 4.570 -0.001 0.000 0.206 27 c C -1.361 172.325 174.090 -0.673 0.000 1.836 27 c CA -0.976 54.960 56.329 -0.655 0.000 1.382 27 c CB 0.233 42.524 42.510 -0.365 0.000 2.405 27 c HN 0.298 nan 8.230 nan 0.000 0.516 28 P HA -0.091 nan 4.420 nan 0.000 0.226 28 P C 0.795 177.906 177.300 -0.314 0.000 1.153 28 P CA 1.339 64.146 63.100 -0.488 0.000 0.777 28 P CB 0.036 31.472 31.700 -0.439 0.000 0.794 29 W N -0.225 121.087 121.300 0.019 0.000 3.077 29 W HA 0.363 5.023 4.660 0.001 0.000 0.266 29 W C 0.847 177.413 176.519 0.080 0.000 1.300 29 W CA -0.591 56.786 57.345 0.053 0.000 1.586 29 W CB -1.614 27.873 29.460 0.046 0.000 1.103 29 W HN -0.124 nan 8.180 nan 0.000 0.652 30 Q N 2.198 122.068 119.800 0.116 0.000 2.361 30 Q HA 0.271 4.611 4.340 -0.001 0.000 0.276 30 Q C -0.578 175.584 176.000 0.270 0.000 1.022 30 Q CA 0.357 56.283 55.803 0.204 0.000 0.898 30 Q CB 0.956 29.730 28.738 0.061 0.000 1.246 30 Q HN 0.101 nan 8.270 nan 0.000 0.410 31 V N 4.406 124.502 119.914 0.303 0.000 2.815 31 V HA 0.514 4.634 4.120 -0.001 0.000 0.314 31 V C -1.043 175.235 176.094 0.306 0.000 1.064 31 V CA -1.042 61.420 62.300 0.269 0.000 0.952 31 V CB 1.800 33.751 31.823 0.213 0.000 1.020 31 V HN 0.793 nan 8.190 nan 0.000 0.439 32 L N 4.125 125.434 121.223 0.143 0.000 2.319 32 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 32 L C -0.902 175.958 176.870 -0.016 0.000 1.005 32 L CA 0.059 54.887 54.840 -0.021 0.000 0.828 32 L CB 1.106 42.935 42.059 -0.384 0.000 1.227 32 L HN 0.524 nan 8.230 nan 0.000 0.415 33 L N 6.288 127.515 121.223 0.008 0.000 2.275 33 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 33 L C -0.721 176.120 176.870 -0.049 0.000 1.046 33 L CA -0.446 54.398 54.840 0.007 0.000 0.805 33 L CB 1.337 43.420 42.059 0.039 0.000 1.193 33 L HN 0.555 nan 8.230 nan 0.000 0.426 34 L N 4.014 125.209 121.223 -0.048 0.000 2.362 34 L HA 0.706 5.046 4.340 -0.001 0.000 0.271 34 L C -0.334 176.499 176.870 -0.062 0.000 1.002 34 L CA -0.708 54.090 54.840 -0.069 0.000 0.818 34 L CB 2.283 44.297 42.059 -0.076 0.000 1.298 34 L HN 0.297 nan 8.230 nan 0.000 0.420 38 G N -0.101 108.666 108.800 -0.055 0.000 2.194 38 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.236 38 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.236 38 G C 0.192 175.050 174.900 -0.070 0.000 0.987 38 G CA -0.024 45.040 45.100 -0.060 0.000 0.635 38 G HN 0.590 nan 8.290 nan 0.000 0.520 39 A N 0.134 122.913 122.820 -0.069 0.000 2.310 39 A HA 0.756 5.075 4.320 -0.001 0.000 0.299 39 A C 0.489 178.023 177.584 -0.084 0.000 1.147 39 A CA 0.574 52.568 52.037 -0.072 0.000 0.818 39 A CB 0.706 19.669 19.000 -0.061 0.000 1.096 39 A HN 0.923 nan 8.150 nan 0.000 0.495 40 Q N 0.955 120.702 119.800 -0.089 0.000 2.300 40 Q HA 0.243 4.583 4.340 -0.001 0.000 0.280 40 Q C 0.022 175.978 176.000 -0.073 0.000 1.033 40 Q CA 0.283 56.029 55.803 -0.094 0.000 0.903 40 Q CB 0.441 29.130 28.738 -0.082 0.000 1.195 40 Q HN 0.777 nan 8.270 nan 0.000 0.386 41 L N 3.671 124.847 121.223 -0.079 0.000 2.638 41 L HA 0.457 4.797 4.340 -0.001 0.000 0.195 41 L C -0.671 176.144 176.870 -0.093 0.000 1.065 41 L CA 0.428 55.209 54.840 -0.098 0.000 0.859 41 L CB 1.236 43.214 42.059 -0.135 0.000 1.269 41 L HN 0.786 nan 8.230 nan 0.000 0.484 42 c N -1.280 117.279 118.600 -0.069 0.000 3.295 42 c HA 0.745 5.315 4.570 -0.001 0.000 0.341 42 c C 0.268 174.392 174.090 0.056 0.000 1.418 42 c CA -0.567 55.740 56.329 -0.037 0.000 1.240 42 c CB 1.012 43.429 42.510 -0.156 0.000 1.562 42 c HN 0.562 nan 8.230 nan 0.000 0.457 43 G N -0.398 108.466 108.800 0.107 0.000 2.521 43 G HA2 0.806 4.765 3.960 -0.001 0.000 0.323 43 G HA3 0.806 4.765 3.960 -0.001 0.000 0.323 43 G C -0.399 174.598 174.900 0.162 0.000 1.211 43 G CA 0.209 45.429 45.100 0.199 0.000 0.979 43 G HN 1.434 nan 8.290 nan 0.000 0.490 44 G N -1.881 107.041 108.800 0.204 0.000 2.608 44 G HA2 0.564 4.524 3.960 -0.001 0.000 0.291 44 G HA3 0.564 4.524 3.960 -0.001 0.000 0.291 44 G C -1.357 173.677 174.900 0.223 0.000 1.425 44 G CA -0.380 44.838 45.100 0.196 0.000 0.787 44 G HN 0.686 nan 8.290 nan 0.000 0.484 45 T N 0.394 115.079 114.554 0.219 0.000 2.861 45 T HA 0.487 4.837 4.350 -0.001 0.000 0.287 45 T C -0.764 174.078 174.700 0.236 0.000 1.003 45 T CA -0.351 61.894 62.100 0.243 0.000 0.977 45 T CB 1.761 70.751 68.868 0.203 0.000 0.996 45 T HN 0.506 nan 8.240 nan 0.000 0.448 46 L N 5.182 126.569 121.223 0.273 0.000 2.315 46 L HA 0.477 4.816 4.340 -0.001 0.000 0.283 46 L C 0.779 177.785 176.870 0.228 0.000 1.089 46 L CA 0.076 55.067 54.840 0.252 0.000 0.833 46 L CB 0.067 42.283 42.059 0.261 0.000 1.170 46 L HN 0.776 nan 8.230 nan 0.000 0.442 47 I N 1.745 122.442 120.570 0.211 0.000 4.082 47 I HA 0.410 4.580 4.170 -0.001 0.000 0.337 47 I C 0.247 176.471 176.117 0.179 0.000 1.352 47 I CA -0.185 61.212 61.300 0.163 0.000 1.097 47 I CB -0.045 38.035 38.000 0.133 0.000 1.048 47 I HN 0.662 nan 8.210 nan 0.000 0.393 48 N N 0.779 119.614 118.700 0.224 0.000 3.261 48 N HA 0.002 4.742 4.740 -0.001 0.000 0.248 48 N C 0.264 175.888 175.510 0.189 0.000 1.498 48 N CA 0.467 53.649 53.050 0.220 0.000 0.884 48 N CB 1.317 39.994 38.487 0.316 0.000 1.428 48 N HN 0.009 nan 8.380 nan 0.000 0.517 49 T N -0.958 113.679 114.554 0.139 0.000 3.163 49 T HA 0.093 4.443 4.350 -0.001 0.000 0.260 49 T C 1.618 176.327 174.700 0.016 0.000 1.156 49 T CA 1.227 63.374 62.100 0.079 0.000 1.072 49 T CB -0.733 68.166 68.868 0.051 0.000 0.937 49 T HN 0.513 nan 8.240 nan 0.000 0.528 50 I N -5.691 114.862 120.570 -0.028 0.000 4.541 50 I HA 0.561 4.730 4.170 -0.001 0.000 0.337 50 I C -0.677 175.241 176.117 -0.333 0.000 1.338 50 I CA -1.242 59.907 61.300 -0.252 0.000 1.244 50 I CB 0.312 38.023 38.000 -0.481 0.000 1.417 50 I HN 0.014 nan 8.210 nan 0.000 0.501 51 W N 1.589 122.923 121.300 0.056 0.000 2.587 51 W HA 0.713 5.374 4.660 0.001 0.000 0.324 51 W C -0.851 175.717 176.519 0.081 0.000 1.040 51 W CA -1.066 56.315 57.345 0.059 0.000 1.222 51 W CB 2.131 31.621 29.460 0.051 0.000 1.381 51 W HN -0.342 nan 8.180 nan 0.000 0.483 52 V N 4.344 124.482 119.914 0.372 0.000 2.444 52 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 52 V C -0.352 175.896 176.094 0.256 0.000 1.022 52 V CA -1.041 61.420 62.300 0.268 0.000 0.850 52 V CB 1.561 33.510 31.823 0.210 0.000 0.992 52 V HN 0.296 nan 8.190 nan 0.000 0.426 53 V N 4.197 124.243 119.914 0.221 0.000 2.509 53 V HA 0.628 4.748 4.120 -0.001 0.000 0.284 53 V C 0.406 176.610 176.094 0.182 0.000 1.047 53 V CA 0.461 62.875 62.300 0.190 0.000 0.952 53 V CB 1.546 33.468 31.823 0.163 0.000 0.988 53 V HN 0.977 nan 8.190 nan 0.000 0.469 54 S N 2.384 118.188 115.700 0.174 0.000 3.605 54 S HA 0.905 5.375 4.470 -0.001 0.000 0.301 54 S C -0.791 173.862 174.600 0.088 0.000 1.083 54 S CA 0.139 58.436 58.200 0.162 0.000 1.109 54 S CB 1.621 64.976 63.200 0.259 0.000 1.364 54 S HN 1.046 nan 8.310 nan 0.000 0.758 55 A N 0.199 123.035 122.820 0.027 0.000 2.356 55 A HA 0.795 5.114 4.320 -0.001 0.000 0.310 55 A C 0.694 178.181 177.584 -0.161 0.000 1.075 55 A CA 0.088 52.041 52.037 -0.139 0.000 0.746 55 A CB 1.068 19.881 19.000 -0.312 0.000 1.221 55 A HN 1.109 nan 8.150 nan 0.000 0.443 56 A N 1.512 124.188 122.820 -0.238 0.000 1.883 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 56 A C 1.812 179.270 177.584 -0.210 0.000 1.186 56 A CA 2.012 53.867 52.037 -0.305 0.000 0.624 56 A CB -1.200 17.108 19.000 -1.153 0.000 0.822 56 A HN 1.187 nan 8.150 nan 0.000 0.444 57 H N -1.510 117.464 119.070 -0.161 0.000 2.518 57 H HA -0.127 4.428 4.556 -0.000 0.000 0.292 57 H C 1.824 177.105 175.328 -0.079 0.000 1.068 57 H CA 1.399 57.472 56.048 0.040 0.000 1.275 57 H CB -0.944 28.876 29.762 0.097 0.000 1.375 57 H HN 0.425 nan 8.280 nan 0.000 0.563 58 c N 0.797 119.010 118.600 -0.645 0.000 2.422 58 c HA 0.024 4.594 4.570 -0.001 0.000 0.286 58 c C 0.551 174.075 174.090 -0.943 0.000 1.412 58 c CA 0.165 56.012 56.329 -0.803 0.000 1.786 58 c CB -1.592 40.231 42.510 -1.146 0.000 1.835 58 c HN 0.296 nan 8.230 nan 0.000 0.533 59 F N 1.387 121.332 119.950 -0.009 0.000 2.492 59 F HA 0.332 4.859 4.527 0.000 0.000 0.327 59 F C 0.256 176.156 175.800 0.168 0.000 1.079 59 F CA -1.496 56.518 58.000 0.024 0.000 0.967 59 F CB 0.270 39.374 39.000 0.174 0.000 1.169 59 F HN 0.026 nan 8.300 nan 0.000 0.472 60 N N 0.864 119.510 118.700 -0.090 0.000 2.276 60 N HA -0.190 4.549 4.740 -0.001 0.000 0.279 60 N C -0.061 175.410 175.510 -0.065 0.000 1.379 60 N CA -0.007 53.038 53.050 -0.009 0.000 0.886 60 N CB -0.115 38.380 38.487 0.013 0.000 1.199 60 N HN 0.638 nan 8.380 nan 0.000 0.493 61 W N 0.848 122.168 121.300 0.033 0.000 2.538 61 W HA -0.093 4.567 4.660 -0.001 0.000 0.254 61 W C 1.451 177.974 176.519 0.006 0.000 1.249 61 W CA 0.305 57.668 57.345 0.030 0.000 1.253 61 W CB -0.206 29.265 29.460 0.019 0.000 1.130 61 W HN 0.624 nan 8.180 nan 0.000 0.618 62 R N -0.216 120.379 120.500 0.159 0.000 2.480 62 R HA 0.218 4.557 4.340 -0.001 0.000 0.277 62 R C 0.247 176.562 176.300 0.025 0.000 1.008 62 R CA 0.285 56.434 56.100 0.081 0.000 1.090 62 R CB -0.878 29.460 30.300 0.063 0.000 1.234 62 R HN 0.220 nan 8.270 nan 0.000 0.549 63 N N 0.092 118.795 118.700 0.006 0.000 2.184 63 N HA 0.202 4.942 4.740 -0.001 0.000 0.234 63 N C -0.798 174.694 175.510 -0.030 0.000 1.282 63 N CA -0.312 52.726 53.050 -0.020 0.000 0.877 63 N CB 0.817 39.285 38.487 -0.033 0.000 1.184 63 N HN 0.061 nan 8.380 nan 0.000 0.510 64 L N 2.187 123.400 121.223 -0.018 0.000 2.418 64 L HA 0.320 4.659 4.340 -0.001 0.000 0.274 64 L C -0.620 176.260 176.870 0.017 0.000 1.135 64 L CA 0.458 55.297 54.840 -0.001 0.000 0.870 64 L CB 0.481 42.559 42.059 0.032 0.000 1.154 64 L HN 0.047 nan 8.230 nan 0.000 0.462 65 I N 3.461 124.038 120.570 0.013 0.000 2.608 65 I HA 0.498 4.667 4.170 -0.001 0.000 0.295 65 I C -0.245 175.887 176.117 0.025 0.000 1.049 65 I CA -0.617 60.692 61.300 0.015 0.000 1.063 65 I CB 2.163 40.159 38.000 -0.006 0.000 1.248 65 I HN 0.562 nan 8.210 nan 0.000 0.424 66 A N 5.866 128.708 122.820 0.037 0.000 2.330 66 A HA 0.800 5.120 4.320 -0.001 0.000 0.327 66 A C -0.933 176.670 177.584 0.032 0.000 1.155 66 A CA -0.474 51.593 52.037 0.050 0.000 0.803 66 A CB 1.361 20.406 19.000 0.075 0.000 1.208 66 A HN 0.414 nan 8.150 nan 0.000 0.477 67 V N 4.312 124.239 119.914 0.021 0.000 2.407 67 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 67 V C -0.456 175.667 176.094 0.049 0.000 1.018 67 V CA -0.609 61.697 62.300 0.009 0.000 0.842 67 V CB 1.199 32.988 31.823 -0.056 0.000 0.996 67 V HN 0.775 nan 8.190 nan 0.000 0.426 68 L N 2.871 124.133 121.223 0.065 0.000 2.387 68 L HA 0.664 5.004 4.340 -0.001 0.000 0.266 68 L C 1.429 178.350 176.870 0.084 0.000 1.059 68 L CA 0.877 55.773 54.840 0.094 0.000 0.801 68 L CB 0.962 43.075 42.059 0.091 0.000 1.223 68 L HN 0.927 nan 8.230 nan 0.000 0.456 69 G N 1.347 110.208 108.800 0.102 0.000 2.166 69 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 69 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 69 G C 0.340 175.296 174.900 0.093 0.000 0.986 69 G CA 0.673 45.825 45.100 0.086 0.000 0.683 69 G HN 0.611 nan 8.290 nan 0.000 0.527 70 E N -0.651 119.646 120.200 0.161 0.000 2.343 70 E HA 0.609 4.959 4.350 -0.001 0.000 0.269 70 E C 0.799 177.662 176.600 0.438 0.000 1.047 70 E CA -0.261 56.258 56.400 0.198 0.000 0.874 70 E CB 0.771 30.493 29.700 0.038 0.000 1.033 70 E HN 0.479 nan 8.360 nan 0.000 0.409 71 H N 1.646 120.885 119.070 0.282 0.000 1.985 71 H HA 0.278 4.834 4.556 -0.001 0.000 0.159 71 H C -0.854 174.701 175.328 0.378 0.000 1.010 71 H CA 0.262 56.485 56.048 0.292 0.000 1.075 71 H CB 0.281 30.102 29.762 0.099 0.000 0.963 71 H HN 0.475 nan 8.280 nan 0.000 0.330 72 D N 1.195 121.534 120.400 -0.100 0.000 2.280 72 D HA 0.125 4.764 4.640 -0.001 0.000 0.236 72 D C 0.825 177.120 176.300 -0.009 0.000 1.082 72 D CA -0.252 53.685 54.000 -0.105 0.000 0.834 72 D CB 1.289 42.054 40.800 -0.058 0.000 1.100 72 D HN 0.474 nan 8.370 nan 0.000 0.486 73 L N 2.692 123.903 121.223 -0.020 0.000 2.551 73 L HA -0.075 4.265 4.340 -0.001 0.000 0.228 73 L C 1.867 178.703 176.870 -0.057 0.000 1.153 73 L CA 0.525 55.304 54.840 -0.101 0.000 0.851 73 L CB -0.158 41.798 42.059 -0.171 0.000 0.959 73 L HN 0.351 nan 8.230 nan 0.000 0.451 74 S N -2.295 113.392 115.700 -0.022 0.000 2.540 74 S HA 0.106 4.576 4.470 -0.001 0.000 0.218 74 S C 0.381 174.985 174.600 0.007 0.000 0.977 74 S CA -0.474 57.720 58.200 -0.010 0.000 0.918 74 S CB 0.233 63.430 63.200 -0.004 0.000 0.806 74 S HN 0.434 nan 8.310 nan 0.000 0.496 75 E N 0.489 120.701 120.200 0.019 0.000 2.308 75 E HA 0.293 4.643 4.350 -0.001 0.000 0.275 75 E C -1.859 174.785 176.600 0.072 0.000 0.890 75 E CA -0.674 55.751 56.400 0.042 0.000 0.754 75 E CB 1.388 31.108 29.700 0.034 0.000 1.207 75 E HN 0.447 nan 8.360 nan 0.000 0.426 76 H N 2.626 121.686 119.070 -0.018 0.000 2.552 76 H HA 0.213 4.769 4.556 -0.001 0.000 0.311 76 H C -0.285 175.031 175.328 -0.019 0.000 1.071 76 H CA -0.158 55.876 56.048 -0.022 0.000 1.307 76 H CB 1.099 30.846 29.762 -0.026 0.000 1.416 76 H HN 0.566 nan 8.280 nan 0.000 0.464 77 D N 2.422 122.603 120.400 -0.365 0.000 2.433 77 D HA 0.168 4.808 4.640 -0.001 0.000 0.211 77 D C 1.544 177.631 176.300 -0.354 0.000 1.114 77 D CA 0.342 54.179 54.000 -0.272 0.000 0.837 77 D CB 0.453 41.154 40.800 -0.165 0.000 0.984 77 D HN 0.811 nan 8.370 nan 0.000 0.505 78 G N 0.423 108.835 108.800 -0.647 0.000 2.194 78 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.236 78 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.236 78 G C 0.781 175.534 174.900 -0.244 0.000 0.987 78 G CA 0.317 45.192 45.100 -0.376 0.000 0.635 78 G HN 0.311 nan 8.290 nan 0.000 0.520 79 D N 0.856 121.086 120.400 -0.282 0.000 2.327 79 D HA 0.188 4.827 4.640 -0.001 0.000 0.205 79 D C 1.167 177.388 176.300 -0.131 0.000 0.989 79 D CA 0.527 54.395 54.000 -0.220 0.000 0.873 79 D CB 0.123 40.686 40.800 -0.395 0.000 0.955 79 D HN 0.633 nan 8.370 nan 0.000 0.515 80 E N 0.866 120.975 120.200 -0.151 0.000 2.418 80 E HA 0.152 4.502 4.350 -0.001 0.000 0.261 80 E C 0.082 176.686 176.600 0.007 0.000 1.070 80 E CA 0.533 56.905 56.400 -0.047 0.000 0.931 80 E CB 0.647 30.334 29.700 -0.021 0.000 0.954 80 E HN 0.011 nan 8.360 nan 0.000 0.439 81 Q N 0.834 120.651 119.800 0.029 0.000 2.285 81 Q HA 0.423 4.763 4.340 -0.001 0.000 0.269 81 Q C -1.303 174.719 176.000 0.036 0.000 1.030 81 Q CA -0.544 55.282 55.803 0.038 0.000 0.788 81 Q CB 2.218 30.979 28.738 0.039 0.000 1.266 81 Q HN 0.382 nan 8.270 nan 0.000 0.438 82 S N 2.328 118.049 115.700 0.035 0.000 2.454 82 S HA 0.621 5.091 4.470 -0.001 0.000 0.306 82 S C -0.820 173.798 174.600 0.030 0.000 1.100 82 S CA -0.671 57.545 58.200 0.027 0.000 1.087 82 S CB 0.669 63.881 63.200 0.021 0.000 1.019 82 S HN 0.341 nan 8.310 nan 0.000 0.480 83 R N 1.992 122.512 120.500 0.033 0.000 2.725 83 R HA 0.414 4.753 4.340 -0.001 0.000 0.277 83 R C -0.733 175.598 176.300 0.051 0.000 0.987 83 R CA -0.802 55.324 56.100 0.044 0.000 0.901 83 R CB 1.450 31.770 30.300 0.034 0.000 1.207 83 R HN 0.578 nan 8.270 nan 0.000 0.463 84 R N 0.715 121.262 120.500 0.078 0.000 2.390 84 R HA 0.273 4.613 4.340 -0.001 0.000 0.291 84 R C -0.124 176.211 176.300 0.057 0.000 1.070 84 R CA -0.484 55.648 56.100 0.054 0.000 1.014 84 R CB 0.966 31.280 30.300 0.024 0.000 1.007 84 R HN 0.200 nan 8.270 nan 0.000 0.466 85 V N 3.537 123.476 119.914 0.042 0.000 2.470 85 V HA 0.024 4.144 4.120 -0.001 0.000 0.276 85 V C 1.061 177.173 176.094 0.031 0.000 1.040 85 V CA 0.514 62.839 62.300 0.042 0.000 1.008 85 V CB 1.036 32.894 31.823 0.059 0.000 0.990 85 V HN 1.001 nan 8.190 nan 0.000 0.477 86 A N 4.389 127.219 122.820 0.015 0.000 1.984 86 A HA 0.173 4.493 4.320 -0.001 0.000 0.214 86 A C 0.861 178.447 177.584 0.004 0.000 1.173 86 A CA 0.519 52.557 52.037 0.001 0.000 0.673 86 A CB 0.175 19.185 19.000 0.018 0.000 0.830 86 A HN 0.750 nan 8.150 nan 0.000 0.453 87 Q N -1.082 118.720 119.800 0.004 0.000 2.353 87 Q HA 0.550 4.890 4.340 -0.001 0.000 0.275 87 Q C -2.267 173.739 176.000 0.011 0.000 1.029 87 Q CA -0.452 55.358 55.803 0.012 0.000 0.848 87 Q CB 2.457 31.201 28.738 0.011 0.000 1.390 87 Q HN 0.054 nan 8.270 nan 0.000 0.401 88 V N 4.759 124.661 119.914 -0.020 0.000 2.407 88 V HA 0.515 4.635 4.120 -0.001 0.000 0.291 88 V C -0.588 175.472 176.094 -0.057 0.000 1.018 88 V CA -0.462 61.768 62.300 -0.116 0.000 0.842 88 V CB 1.523 33.175 31.823 -0.284 0.000 0.996 88 V HN 0.668 nan 8.190 nan 0.000 0.426 89 I N 5.964 126.544 120.570 0.016 0.000 2.377 89 I HA 0.536 4.706 4.170 -0.001 0.000 0.293 89 I C -0.513 175.726 176.117 0.203 0.000 0.987 89 I CA -0.304 61.044 61.300 0.080 0.000 1.185 89 I CB 1.810 39.832 38.000 0.036 0.000 1.341 89 I HN 0.425 nan 8.210 nan 0.000 0.455 90 I N 8.012 128.725 120.570 0.238 0.000 2.498 90 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 90 I C -2.176 174.120 176.117 0.298 0.000 1.032 90 I CA -2.153 59.277 61.300 0.217 0.000 1.073 90 I CB 2.646 40.722 38.000 0.126 0.000 1.251 90 I HN 0.323 nan 8.210 nan 0.000 0.426 91 P HA -0.015 nan 4.420 nan 0.000 0.267 91 P C 0.515 177.857 177.300 0.070 0.000 1.201 91 P CA 0.035 63.084 63.100 -0.086 0.000 0.775 91 P CB 0.724 31.906 31.700 -0.863 0.000 0.854 92 S N 0.915 116.697 115.700 0.136 0.000 2.399 92 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 92 S C 1.643 176.270 174.600 0.044 0.000 1.022 92 S CA 1.736 60.000 58.200 0.107 0.000 0.983 92 S CB -1.973 61.297 63.200 0.117 0.000 0.803 92 S HN 0.665 nan 8.310 nan 0.000 0.480 93 T N -1.877 112.650 114.554 -0.046 0.000 3.155 93 T HA 0.024 4.374 4.350 -0.001 0.000 0.264 93 T C 0.290 175.001 174.700 0.018 0.000 1.160 93 T CA -0.026 62.009 62.100 -0.109 0.000 1.075 93 T CB -0.868 67.727 68.868 -0.455 0.000 0.921 93 T HN 0.501 nan 8.240 nan 0.000 0.533 94 Y N 1.762 122.022 120.300 -0.067 0.000 2.316 94 Y HA 0.505 5.054 4.550 -0.001 0.000 0.331 94 Y C -0.808 175.112 175.900 0.035 0.000 1.083 94 Y CA -1.942 56.165 58.100 0.012 0.000 1.206 94 Y CB 1.054 39.508 38.460 -0.010 0.000 1.195 94 Y HN -0.067 nan 8.280 nan 0.000 0.497 95 V N 9.486 128.898 119.914 -0.837 0.000 2.313 95 V HA 0.306 4.425 4.120 -0.001 0.000 0.278 95 V C -2.148 173.363 176.094 -0.972 0.000 1.017 95 V CA -2.169 59.722 62.300 -0.682 0.000 0.823 95 V CB 0.818 32.458 31.823 -0.306 0.000 1.010 95 V HN 0.747 nan 8.190 nan 0.000 0.443 96 P HA 0.042 nan 4.420 nan 0.000 0.264 96 P C 1.079 178.277 177.300 -0.171 0.000 1.173 96 P CA 1.644 64.567 63.100 -0.296 0.000 0.761 96 P CB 0.650 32.365 31.700 0.027 0.000 0.794 97 G N 1.233 110.015 108.800 -0.030 0.000 2.268 97 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.240 97 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.240 97 G C 0.458 175.304 174.900 -0.090 0.000 1.010 97 G CA 0.620 45.697 45.100 -0.038 0.000 0.618 97 G HN 0.905 nan 8.290 nan 0.000 0.516 98 T N -3.247 111.215 114.554 -0.153 0.000 2.898 98 T HA 0.660 5.010 4.350 -0.001 0.000 0.283 98 T C 1.362 176.012 174.700 -0.084 0.000 1.059 98 T CA 1.404 63.405 62.100 -0.166 0.000 0.958 98 T CB 1.530 70.284 68.868 -0.190 0.000 1.594 98 T HN 1.163 nan 8.240 nan 0.000 0.598 99 T N -2.639 111.825 114.554 -0.150 0.000 2.986 99 T HA 0.260 4.609 4.350 -0.001 0.000 0.264 99 T C 0.439 175.184 174.700 0.075 0.000 0.964 99 T CA -0.349 61.687 62.100 -0.106 0.000 0.895 99 T CB -0.663 67.765 68.868 -0.733 0.000 1.163 99 T HN 0.640 nan 8.240 nan 0.000 0.517 100 N N 1.245 119.972 118.700 0.046 0.000 2.518 100 N HA 0.025 4.765 4.740 -0.001 0.000 0.266 100 N C -0.499 175.098 175.510 0.145 0.000 1.196 100 N CA -0.146 52.924 53.050 0.033 0.000 0.947 100 N CB 0.060 38.525 38.487 -0.036 0.000 1.098 100 N HN 0.363 nan 8.380 nan 0.000 0.450 101 H N 0.315 119.446 119.070 0.102 0.000 2.770 101 H HA -0.172 4.384 4.556 -0.000 0.000 0.309 101 H C -0.784 174.422 175.328 -0.203 0.000 1.206 101 H CA 0.462 56.445 56.048 -0.107 0.000 1.147 101 H CB -1.428 28.227 29.762 -0.177 0.000 1.422 101 H HN 0.641 nan 8.280 nan 0.000 0.420 102 D N 1.124 121.509 120.400 -0.023 0.000 2.600 102 D HA 0.349 4.989 4.640 -0.001 0.000 0.226 102 D C 0.388 176.542 176.300 -0.243 0.000 1.119 102 D CA 0.066 54.007 54.000 -0.099 0.000 1.051 102 D CB -0.482 40.402 40.800 0.141 0.000 1.106 102 D HN 0.539 nan 8.370 nan 0.000 0.491 103 I N 0.457 120.780 120.570 -0.412 0.000 2.827 103 I HA 0.675 4.845 4.170 -0.001 0.000 0.298 103 I C -1.877 174.090 176.117 -0.250 0.000 1.235 103 I CA -0.764 60.314 61.300 -0.370 0.000 1.021 103 I CB 1.881 39.483 38.000 -0.662 0.000 1.259 103 I HN 0.188 nan 8.210 nan 0.000 0.427 104 A N 6.446 129.242 122.820 -0.040 0.000 2.455 104 A HA 0.733 5.053 4.320 -0.001 0.000 0.300 104 A C -2.179 175.500 177.584 0.160 0.000 1.040 104 A CA -0.463 51.626 52.037 0.087 0.000 0.697 104 A CB 1.773 20.865 19.000 0.153 0.000 1.265 104 A HN 0.661 nan 8.150 nan 0.000 0.407 105 L N 2.676 124.013 121.223 0.190 0.000 2.319 105 L HA 0.752 5.091 4.340 -0.001 0.000 0.281 105 L C -1.667 175.334 176.870 0.217 0.000 1.005 105 L CA -0.404 54.556 54.840 0.199 0.000 0.828 105 L CB 1.085 43.205 42.059 0.101 0.000 1.227 105 L HN 0.567 nan 8.230 nan 0.000 0.415 106 L N 5.082 126.458 121.223 0.255 0.000 2.322 106 L HA 0.586 4.926 4.340 -0.001 0.000 0.279 106 L C 0.031 177.044 176.870 0.238 0.000 1.036 106 L CA -0.097 54.855 54.840 0.187 0.000 0.807 106 L CB 1.418 43.554 42.059 0.127 0.000 1.226 106 L HN 0.595 nan 8.230 nan 0.000 0.433 107 R N 3.567 124.087 120.500 0.033 0.000 2.310 107 R HA 0.521 4.860 4.340 -0.001 0.000 0.324 107 R C -1.116 175.061 176.300 -0.205 0.000 0.955 107 R CA -0.659 55.245 56.100 -0.328 0.000 0.830 107 R CB 0.739 30.744 30.300 -0.491 0.000 1.154 107 R HN 0.603 nan 8.270 nan 0.000 0.458 108 L N 3.748 124.841 121.223 -0.218 0.000 2.439 108 L HA 0.051 4.391 4.340 -0.001 0.000 0.269 108 L C 1.603 178.429 176.870 -0.073 0.000 1.179 108 L CA -0.219 54.564 54.840 -0.096 0.000 0.828 108 L CB 0.620 42.632 42.059 -0.079 0.000 1.106 108 L HN 0.769 nan 8.230 nan 0.000 0.467 109 H N 1.608 120.620 119.070 -0.096 0.000 2.387 109 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 109 H C 0.115 175.392 175.328 -0.086 0.000 1.090 109 H CA 1.530 57.529 56.048 -0.083 0.000 1.332 109 H CB 0.388 30.123 29.762 -0.046 0.000 1.386 109 H HN 0.561 nan 8.280 nan 0.000 0.516 110 Q N -0.336 119.356 119.800 -0.181 0.000 2.421 110 Q HA 0.359 4.699 4.340 -0.001 0.000 0.280 110 Q C -2.707 173.219 176.000 -0.123 0.000 1.085 110 Q CA -2.421 53.249 55.803 -0.222 0.000 0.807 110 Q CB 2.949 31.554 28.738 -0.222 0.000 1.405 110 Q HN 0.163 nan 8.270 nan 0.000 0.419 111 P HA 0.015 nan 4.420 nan 0.000 0.271 111 P C -0.728 176.556 177.300 -0.027 0.000 1.218 111 P CA -0.374 62.687 63.100 -0.065 0.000 0.780 111 P CB 0.467 32.136 31.700 -0.051 0.000 0.901 112 V N 0.882 120.797 119.914 0.000 0.000 2.881 112 V HA 0.264 4.383 4.120 -0.001 0.000 0.303 112 V C 0.007 176.116 176.094 0.027 0.000 1.070 112 V CA -0.462 61.852 62.300 0.024 0.000 1.074 112 V CB 0.745 32.598 31.823 0.050 0.000 1.012 112 V HN 0.191 nan 8.190 nan 0.000 0.482 113 V N 5.275 125.206 119.914 0.030 0.000 2.364 113 V HA 0.309 4.429 4.120 -0.001 0.000 0.272 113 V C 0.421 176.541 176.094 0.043 0.000 1.036 113 V CA -0.545 61.773 62.300 0.030 0.000 0.880 113 V CB 0.950 32.788 31.823 0.024 0.000 0.991 113 V HN 0.758 nan 8.190 nan 0.000 0.460 114 L N 5.665 126.916 121.223 0.048 0.000 2.485 114 L HA 0.374 4.714 4.340 -0.001 0.000 0.275 114 L C 0.710 177.607 176.870 0.046 0.000 1.207 114 L CA 0.620 55.494 54.840 0.056 0.000 0.855 114 L CB 0.554 42.649 42.059 0.060 0.000 1.114 114 L HN 0.917 nan 8.230 nan 0.000 0.485 115 T N -2.750 111.832 114.554 0.046 0.000 2.731 115 T HA 0.189 4.538 4.350 -0.001 0.000 0.300 115 T C 0.357 175.055 174.700 -0.004 0.000 1.283 115 T CA -0.806 61.318 62.100 0.039 0.000 1.005 115 T CB 1.442 70.359 68.868 0.083 0.000 1.420 115 T HN 0.436 nan 8.240 nan 0.000 0.503 116 D N -0.150 120.212 120.400 -0.064 0.000 2.357 116 D HA -0.050 4.590 4.640 -0.001 0.000 0.216 116 D C 1.144 177.203 176.300 -0.402 0.000 0.973 116 D CA 1.533 55.388 54.000 -0.242 0.000 0.912 116 D CB -0.107 40.471 40.800 -0.370 0.000 0.900 116 D HN 0.694 nan 8.370 nan 0.000 0.501 117 H N -1.893 117.146 119.070 -0.051 0.000 2.874 117 H HA 0.263 4.819 4.556 -0.001 0.000 0.264 117 H C -0.106 175.187 175.328 -0.059 0.000 1.007 117 H CA -0.046 55.959 56.048 -0.071 0.000 1.207 117 H CB 1.155 30.884 29.762 -0.055 0.000 1.487 117 H HN -0.166 nan 8.280 nan 0.000 0.505 118 V N 2.203 122.159 119.914 0.070 0.000 2.325 118 V HA 0.367 4.487 4.120 -0.001 0.000 0.280 118 V C -0.836 175.301 176.094 0.071 0.000 1.016 118 V CA -0.676 61.665 62.300 0.069 0.000 0.818 118 V CB 1.549 33.421 31.823 0.082 0.000 1.019 118 V HN -0.049 nan 8.190 nan 0.000 0.434 119 V N 6.700 126.668 119.914 0.090 0.000 2.760 119 V HA 0.559 4.678 4.120 -0.001 0.000 0.309 119 V C -2.434 173.873 176.094 0.354 0.000 1.077 119 V CA -1.801 60.605 62.300 0.176 0.000 0.910 119 V CB 2.948 34.863 31.823 0.154 0.000 1.008 119 V HN 0.604 nan 8.190 nan 0.000 0.424 120 P HA 0.303 nan 4.420 nan 0.000 0.277 120 P C -1.079 176.402 177.300 0.302 0.000 1.240 120 P CA -0.397 62.888 63.100 0.309 0.000 0.798 120 P CB 1.800 33.614 31.700 0.189 0.000 0.979 121 L N 3.227 124.484 121.223 0.058 0.000 2.289 121 L HA 0.283 4.623 4.340 -0.001 0.000 0.285 121 L C -0.387 176.338 176.870 -0.242 0.000 1.049 121 L CA -0.618 53.924 54.840 -0.497 0.000 0.804 121 L CB 0.289 41.899 42.059 -0.748 0.000 1.195 121 L HN 0.433 nan 8.230 nan 0.000 0.428 122 C N 5.342 124.465 119.300 -0.295 0.000 2.590 122 C HA 0.157 4.617 4.460 -0.001 0.000 0.411 122 C C 0.452 175.462 174.990 0.033 0.000 1.420 122 C CA -0.658 58.276 59.018 -0.140 0.000 1.643 122 C CB -1.022 26.516 27.740 -0.338 0.000 2.528 122 C HN 0.661 nan 8.230 nan 0.000 0.606 123 L N 8.362 129.643 121.223 0.096 0.000 2.260 123 L HA 0.481 4.821 4.340 -0.001 0.000 0.289 123 L C -1.432 175.569 176.870 0.218 0.000 1.057 123 L CA -1.036 53.891 54.840 0.144 0.000 0.811 123 L CB 0.464 42.586 42.059 0.104 0.000 1.184 123 L HN 0.530 nan 8.230 nan 0.000 0.429 124 P HA 0.233 nan 4.420 nan 0.000 0.279 124 P C -0.945 176.463 177.300 0.180 0.000 1.276 124 P CA -0.553 62.724 63.100 0.295 0.000 0.801 124 P CB 0.939 32.793 31.700 0.257 0.000 1.127 125 E N -0.349 119.950 120.200 0.165 0.000 2.345 125 E HA 0.122 4.471 4.350 -0.001 0.000 0.259 125 E C 1.246 177.901 176.600 0.092 0.000 1.117 125 E CA -0.456 56.008 56.400 0.106 0.000 0.913 125 E CB 0.780 30.524 29.700 0.073 0.000 1.057 125 E HN 0.353 nan 8.360 nan 0.000 0.432 126 R N 0.786 121.325 120.500 0.065 0.000 2.082 126 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 126 R C 2.154 178.456 176.300 0.004 0.000 1.136 126 R CA 2.993 59.114 56.100 0.037 0.000 0.935 126 R CB -1.107 29.214 30.300 0.035 0.000 0.842 126 R HN 0.767 nan 8.270 nan 0.000 0.430 127 T N -0.989 113.575 114.554 0.016 0.000 2.622 127 T HA -0.204 4.146 4.350 -0.001 0.000 0.266 127 T C 0.988 175.685 174.700 -0.006 0.000 1.047 127 T CA 0.785 62.885 62.100 -0.001 0.000 1.159 127 T CB -0.921 67.954 68.868 0.012 0.000 0.863 127 T HN 0.233 nan 8.240 nan 0.000 0.422 128 F N 3.642 123.504 119.950 -0.146 0.000 2.642 128 F HA 0.379 4.905 4.527 -0.001 0.000 0.371 128 F C -0.009 175.625 175.800 -0.277 0.000 1.120 128 F CA -0.402 57.461 58.000 -0.229 0.000 1.331 128 F CB -0.086 38.759 39.000 -0.259 0.000 1.044 128 F HN 0.292 nan 8.300 nan 0.000 0.594 135 F N 1.365 121.332 119.950 0.029 0.000 2.458 135 F HA 0.623 5.149 4.527 -0.001 0.000 0.336 135 F C -0.181 175.662 175.800 0.072 0.000 1.114 135 F CA -0.276 57.754 58.000 0.051 0.000 0.987 135 F CB 2.317 41.356 39.000 0.066 0.000 1.130 135 F HN -0.094 nan 8.300 nan 0.000 0.458 136 S N 2.725 118.563 115.700 0.230 0.000 2.661 136 S HA 0.719 5.188 4.470 -0.001 0.000 0.285 136 S C -1.069 173.570 174.600 0.065 0.000 1.138 136 S CA -0.864 57.398 58.200 0.103 0.000 0.855 136 S CB 1.883 64.927 63.200 -0.261 0.000 1.136 136 S HN 0.371 nan 8.310 nan 0.000 0.484 137 L N 1.847 123.094 121.223 0.039 0.000 2.325 137 L HA 0.783 5.123 4.340 -0.001 0.000 0.278 137 L C -0.773 176.056 176.870 -0.068 0.000 1.023 137 L CA -0.948 53.896 54.840 0.005 0.000 0.811 137 L CB 1.485 43.530 42.059 -0.024 0.000 1.249 137 L HN 0.482 nan 8.230 nan 0.000 0.431 138 V N -0.448 119.475 119.914 0.015 0.000 2.823 138 V HA 0.917 5.037 4.120 -0.001 0.000 0.312 138 V C -0.304 175.823 176.094 0.055 0.000 1.072 138 V CA -0.539 61.814 62.300 0.087 0.000 0.937 138 V CB 1.571 33.512 31.823 0.196 0.000 1.013 138 V HN 0.877 nan 8.190 nan 0.000 0.430 139 S N 0.685 116.413 115.700 0.047 0.000 2.625 139 S HA 1.053 5.522 4.470 -0.001 0.000 0.271 139 S C -0.232 174.333 174.600 -0.059 0.000 1.161 139 S CA -0.248 57.920 58.200 -0.054 0.000 0.820 139 S CB 1.645 64.769 63.200 -0.126 0.000 1.137 139 S HN 2.443 nan 8.310 nan 0.000 0.470 140 G N -0.678 108.001 108.800 -0.200 0.000 2.321 140 G HA2 0.367 4.327 3.960 -0.001 0.000 0.298 140 G HA3 0.367 4.327 3.960 -0.001 0.000 0.298 140 G C -1.509 173.299 174.900 -0.154 0.000 1.385 140 G CA -0.836 44.206 45.100 -0.097 0.000 0.856 140 G HN 0.670 nan 8.290 nan 0.000 0.584 141 W N 1.344 122.653 121.300 0.014 0.000 3.015 141 W HA 0.393 5.052 4.660 -0.001 0.000 0.429 141 W C 1.104 177.623 176.519 0.000 0.000 0.976 141 W CA -0.145 57.199 57.345 -0.003 0.000 2.086 141 W CB 0.956 30.406 29.460 -0.016 0.000 1.125 141 W HN 0.841 nan 8.180 nan 0.000 0.721 142 G N 1.138 110.044 108.800 0.178 0.000 2.570 142 G HA2 0.074 4.034 3.960 -0.001 0.000 0.276 142 G HA3 0.074 4.034 3.960 -0.001 0.000 0.276 142 G C 0.195 175.143 174.900 0.080 0.000 1.346 142 G CA -0.492 44.678 45.100 0.116 0.000 1.034 142 G HN 0.087 nan 8.290 nan 0.000 0.512 143 Q N -0.787 119.048 119.800 0.057 0.000 2.349 143 Q HA 0.077 4.417 4.340 -0.001 0.000 0.287 143 Q C 0.882 176.904 176.000 0.036 0.000 1.044 143 Q CA 0.047 55.875 55.803 0.041 0.000 0.918 143 Q CB 0.965 29.721 28.738 0.029 0.000 1.242 143 Q HN 0.371 nan 8.270 nan 0.000 0.405 144 L N 2.110 123.351 121.223 0.030 0.000 2.567 144 L HA 0.189 4.528 4.340 -0.001 0.000 0.225 144 L C 0.108 176.990 176.870 0.020 0.000 1.119 144 L CA 0.431 55.285 54.840 0.023 0.000 0.871 144 L CB 0.158 42.229 42.059 0.020 0.000 1.036 144 L HN 0.480 nan 8.230 nan 0.000 0.459 145 L N -1.900 119.334 121.223 0.018 0.000 2.653 145 L HA 0.257 4.596 4.340 -0.001 0.000 0.257 145 L C -0.860 176.016 176.870 0.011 0.000 0.969 145 L CA -0.830 54.018 54.840 0.014 0.000 0.869 145 L CB 2.123 44.188 42.059 0.010 0.000 1.439 145 L HN -0.204 nan 8.230 nan 0.000 0.414 146 D N 2.696 123.100 120.400 0.006 0.000 2.458 146 D HA 0.183 4.823 4.640 -0.001 0.000 0.243 146 D C 0.131 176.431 176.300 0.001 0.000 1.146 146 D CA 0.485 54.486 54.000 0.001 0.000 0.877 146 D CB 0.707 41.503 40.800 -0.005 0.000 1.176 146 D HN 0.472 nan 8.370 nan 0.000 0.461 150 A N -0.041 122.788 122.820 0.014 0.000 2.340 150 A HA 0.739 5.059 4.320 -0.001 0.000 0.268 150 A C 1.148 178.749 177.584 0.029 0.000 1.100 150 A CA 0.728 52.776 52.037 0.018 0.000 0.803 150 A CB 0.092 19.102 19.000 0.016 0.000 1.043 150 A HN 2.077 nan 8.150 nan 0.000 0.488 151 T N -0.330 114.247 114.554 0.037 0.000 2.698 151 T HA 0.548 4.898 4.350 -0.001 0.000 0.295 151 T C 0.406 175.149 174.700 0.073 0.000 1.007 151 T CA 0.034 62.171 62.100 0.062 0.000 0.980 151 T CB 0.509 69.422 68.868 0.074 0.000 1.036 151 T HN 1.551 nan 8.240 nan 0.000 0.526 152 A N 0.358 123.246 122.820 0.114 0.000 2.295 152 A HA 0.660 4.979 4.320 -0.001 0.000 0.318 152 A C 1.197 178.892 177.584 0.187 0.000 1.134 152 A CA -0.982 51.124 52.037 0.115 0.000 0.827 152 A CB 0.398 19.442 19.000 0.074 0.000 1.136 152 A HN 0.916 nan 8.150 nan 0.000 0.493 153 L N -0.032 121.264 121.223 0.122 0.000 2.298 153 L HA 0.150 4.489 4.340 -0.001 0.000 0.209 153 L C 0.861 177.835 176.870 0.174 0.000 1.084 153 L CA 0.796 55.709 54.840 0.121 0.000 0.816 153 L CB -0.020 42.063 42.059 0.041 0.000 0.967 153 L HN 0.713 nan 8.230 nan 0.000 0.460 154 E N 0.659 120.901 120.200 0.069 0.000 2.202 154 E HA 0.283 4.633 4.350 -0.001 0.000 0.272 154 E C -1.038 175.434 176.600 -0.214 0.000 0.951 154 E CA -0.994 55.334 56.400 -0.121 0.000 0.813 154 E CB 2.551 32.132 29.700 -0.200 0.000 1.151 154 E HN -0.138 nan 8.360 nan 0.000 0.398 155 L N 3.271 124.224 121.223 -0.451 0.000 2.490 155 L HA 0.067 4.406 4.340 -0.001 0.000 0.274 155 L C -0.784 175.806 176.870 -0.467 0.000 1.201 155 L CA 0.788 55.071 54.840 -0.928 0.000 0.869 155 L CB 0.181 41.703 42.059 -0.895 0.000 1.123 155 L HN 0.494 nan 8.230 nan 0.000 0.484 156 M N 5.559 124.893 119.600 -0.444 0.000 2.537 156 M HA 0.539 5.018 4.480 -0.001 0.000 0.324 156 M C -0.706 175.486 176.300 -0.180 0.000 1.187 156 M CA -0.586 54.583 55.300 -0.218 0.000 0.993 156 M CB 1.510 34.029 32.600 -0.135 0.000 1.666 156 M HN 0.477 nan 8.290 nan 0.000 0.461 157 V N 3.376 123.230 119.914 -0.100 0.000 2.971 157 V HA 0.815 4.934 4.120 -0.001 0.000 0.309 157 V C -2.117 173.973 176.094 -0.006 0.000 1.130 157 V CA -0.776 61.485 62.300 -0.065 0.000 0.964 157 V CB 2.799 34.570 31.823 -0.087 0.000 1.029 157 V HN 0.806 nan 8.190 nan 0.000 0.427 158 L N 5.087 126.332 121.223 0.037 0.000 2.505 158 L HA 0.559 4.899 4.340 -0.001 0.000 0.266 158 L C -0.778 176.172 176.870 0.133 0.000 0.954 158 L CA -0.098 54.798 54.840 0.093 0.000 0.852 158 L CB 2.081 44.218 42.059 0.130 0.000 1.282 158 L HN 0.778 nan 8.230 nan 0.000 0.403 159 N N 3.913 122.710 118.700 0.161 0.000 2.408 159 N HA 0.536 5.276 4.740 -0.001 0.000 0.257 159 N C -0.987 174.746 175.510 0.372 0.000 1.064 159 N CA -0.340 52.842 53.050 0.220 0.000 0.952 159 N CB 1.031 39.599 38.487 0.136 0.000 1.093 159 N HN 0.590 nan 8.380 nan 0.000 0.490 160 V N 2.264 122.380 119.914 0.335 0.000 2.823 160 V HA 0.722 4.842 4.120 -0.001 0.000 0.312 160 V C -2.729 173.379 176.094 0.023 0.000 1.072 160 V CA -2.255 60.157 62.300 0.186 0.000 0.937 160 V CB 2.039 33.897 31.823 0.057 0.000 1.013 160 V HN 0.512 nan 8.190 nan 0.000 0.430 161 P HA 0.374 nan 4.420 nan 0.000 0.292 161 P C -0.955 176.108 177.300 -0.395 0.000 1.287 161 P CA -0.442 62.233 63.100 -0.709 0.000 0.800 161 P CB 1.391 32.563 31.700 -0.880 0.000 0.945 162 R N 3.285 123.598 120.500 -0.311 0.000 2.308 162 R HA 0.396 4.736 4.340 -0.001 0.000 0.305 162 R C -0.441 175.722 176.300 -0.228 0.000 1.053 162 R CA -0.445 55.553 56.100 -0.170 0.000 0.957 162 R CB 0.157 30.378 30.300 -0.132 0.000 1.022 162 R HN 0.327 nan 8.270 nan 0.000 0.461 163 L N 3.119 124.212 121.223 -0.218 0.000 2.376 163 L HA 0.438 4.778 4.340 -0.001 0.000 0.267 163 L C 0.286 177.060 176.870 -0.161 0.000 1.035 163 L CA -0.592 54.094 54.840 -0.256 0.000 0.800 163 L CB 0.960 42.773 42.059 -0.411 0.000 1.290 163 L HN 0.568 nan 8.230 nan 0.000 0.462 164 M N 0.154 119.666 119.600 -0.147 0.000 2.249 164 M HA 0.181 4.660 4.480 -0.001 0.000 0.351 164 M C 1.323 177.578 176.300 -0.076 0.000 1.180 164 M CA -0.129 55.110 55.300 -0.101 0.000 1.127 164 M CB 1.342 33.889 32.600 -0.089 0.000 1.546 164 M HN 0.866 nan 8.290 nan 0.000 0.461 165 T N -0.249 114.279 114.554 -0.043 0.000 2.685 165 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 165 T C 1.453 176.142 174.700 -0.019 0.000 1.034 165 T CA 1.793 63.882 62.100 -0.017 0.000 1.149 165 T CB -0.249 68.617 68.868 -0.003 0.000 0.860 165 T HN 0.731 nan 8.240 nan 0.000 0.449 166 Q N 1.153 120.937 119.800 -0.028 0.000 2.002 166 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 166 Q C 2.317 178.305 176.000 -0.020 0.000 0.988 166 Q CA 2.145 57.936 55.803 -0.020 0.000 0.843 166 Q CB -0.404 28.319 28.738 -0.025 0.000 0.908 166 Q HN 0.518 nan 8.270 nan 0.000 0.420 167 D N -0.133 120.242 120.400 -0.041 0.000 2.158 167 D HA -0.187 4.453 4.640 -0.001 0.000 0.197 167 D C 1.987 178.262 176.300 -0.041 0.000 0.995 167 D CA 1.299 55.272 54.000 -0.046 0.000 0.846 167 D CB -0.646 40.105 40.800 -0.083 0.000 0.941 167 D HN 0.386 nan 8.370 nan 0.000 0.456 168 c N 0.213 118.772 118.600 -0.069 0.000 2.432 168 c HA 0.036 4.606 4.570 -0.001 0.000 0.277 168 c C 1.223 175.358 174.090 0.075 0.000 1.249 168 c CA -0.208 56.100 56.329 -0.034 0.000 1.725 168 c CB -1.240 41.239 42.510 -0.052 0.000 2.028 168 c HN 0.302 nan 8.230 nan 0.000 0.477 169 L N 3.114 124.365 121.223 0.048 0.000 2.584 169 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 169 L C 1.050 177.951 176.870 0.051 0.000 1.195 169 L CA 0.161 55.035 54.840 0.056 0.000 0.920 169 L CB -0.160 41.923 42.059 0.041 0.000 1.173 169 L HN 0.445 nan 8.230 nan 0.000 0.489 176 I N 2.358 123.045 120.570 0.196 0.000 2.796 176 I HA 0.242 4.411 4.170 -0.001 0.000 0.279 176 I C 0.078 176.276 176.117 0.135 0.000 1.289 176 I CA -0.611 60.819 61.300 0.216 0.000 1.021 176 I CB 1.102 39.205 38.000 0.173 0.000 1.414 176 I HN 0.269 nan 8.210 nan 0.000 0.562 177 T N -0.241 114.396 114.554 0.137 0.000 2.701 177 T HA 0.088 4.437 4.350 -0.001 0.000 0.303 177 T C 1.169 175.891 174.700 0.038 0.000 1.030 177 T CA -0.217 61.940 62.100 0.095 0.000 1.010 177 T CB 0.758 69.714 68.868 0.148 0.000 1.007 177 T HN 0.634 nan 8.240 nan 0.000 0.532 178 E N -0.464 119.676 120.200 -0.099 0.000 2.511 178 E HA -0.041 4.308 4.350 -0.001 0.000 0.196 178 E C 0.414 176.859 176.600 -0.258 0.000 1.066 178 E CA 0.429 56.709 56.400 -0.200 0.000 0.871 178 E CB -0.429 29.090 29.700 -0.302 0.000 0.863 178 E HN 0.807 nan 8.360 nan 0.000 0.520 179 Y N 1.438 121.782 120.300 0.074 0.000 2.462 179 Y HA 0.226 4.775 4.550 -0.002 0.000 0.293 179 Y C 0.822 176.839 175.900 0.195 0.000 1.195 179 Y CA 0.013 58.197 58.100 0.141 0.000 1.276 179 Y CB -0.351 38.157 38.460 0.080 0.000 1.082 179 Y HN 0.071 nan 8.280 nan 0.000 0.514 180 M N -0.564 119.182 119.600 0.243 0.000 2.704 180 M HA 0.676 5.156 4.480 -0.001 0.000 0.284 180 M C -1.345 175.094 176.300 0.231 0.000 1.275 180 M CA -1.203 54.218 55.300 0.201 0.000 0.811 180 M CB 2.750 35.449 32.600 0.165 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -1.573 118.394 119.950 0.029 0.000 2.641 181 F HA 0.805 5.332 4.527 -0.000 0.000 0.308 181 F C -1.604 174.184 175.800 -0.021 0.000 1.105 181 F CA -1.258 56.723 58.000 -0.030 0.000 0.964 181 F CB 0.707 39.658 39.000 -0.082 0.000 1.294 181 F HN 0.698 nan 8.300 nan 0.000 0.442 182 c N 2.312 120.926 118.600 0.023 0.000 2.382 182 c HA 0.950 5.520 4.570 -0.001 0.000 0.363 182 c C 0.220 174.304 174.090 -0.010 0.000 1.213 182 c CA 0.005 56.298 56.329 -0.060 0.000 2.363 182 c CB 0.650 43.100 42.510 -0.100 0.000 2.397 182 c HN 1.160 nan 8.230 nan 0.000 0.573 183 A N 1.677 124.519 122.820 0.036 0.000 2.541 183 A HA 0.590 4.910 4.320 -0.001 0.000 0.285 183 A C -1.352 176.298 177.584 0.109 0.000 1.058 183 A CA -0.450 51.587 52.037 -0.000 0.000 0.886 183 A CB -0.002 18.967 19.000 -0.052 0.000 1.411 183 A HN 0.759 nan 8.150 nan 0.000 0.403 184 Y N 1.104 121.634 120.300 0.384 0.000 2.320 184 Y HA 0.423 4.973 4.550 -0.000 0.000 0.324 184 Y C 1.580 177.475 175.900 -0.009 0.000 1.190 184 Y CA 0.239 58.517 58.100 0.295 0.000 1.215 184 Y CB 1.776 40.345 38.460 0.182 0.000 1.221 184 Y HN 0.673 nan 8.280 nan 0.000 0.486 185 S N -1.416 114.275 115.700 -0.014 0.000 2.556 185 S HA -0.044 4.426 4.470 -0.001 0.000 0.216 185 S C 0.317 174.862 174.600 -0.091 0.000 0.970 185 S CA 0.002 58.013 58.200 -0.316 0.000 0.912 185 S CB -0.379 62.498 63.200 -0.539 0.000 0.790 185 S HN 0.766 nan 8.310 nan 0.000 0.504 186 D N 1.640 122.052 120.400 0.020 0.000 2.538 186 D HA 0.283 4.923 4.640 -0.001 0.000 0.234 186 D C 0.956 177.262 176.300 0.009 0.000 1.191 186 D CA -0.256 53.750 54.000 0.011 0.000 0.828 186 D CB -0.867 39.944 40.800 0.018 0.000 0.981 186 D HN 0.300 nan 8.370 nan 0.000 0.490 187 G N 1.465 110.273 108.800 0.013 0.000 2.352 187 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.283 187 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.283 187 G C 0.004 174.918 174.900 0.023 0.000 0.946 187 G CA 0.030 45.141 45.100 0.019 0.000 1.317 187 G HN 0.477 nan 8.290 nan 0.000 0.478 188 K N 0.659 121.130 120.400 0.117 0.000 2.543 188 K HA 0.239 4.559 4.320 -0.001 0.000 0.279 188 K C 0.395 177.165 176.600 0.284 0.000 1.001 188 K CA 1.378 57.793 56.287 0.214 0.000 1.088 188 K CB 0.324 32.988 32.500 0.272 0.000 0.863 188 K HN 0.671 nan 8.250 nan 0.000 0.488 189 D N -0.211 120.312 120.400 0.206 0.000 2.890 189 D HA 0.083 4.723 4.640 -0.001 0.000 0.306 189 D C -1.647 174.734 176.300 0.135 0.000 1.280 189 D CA -0.409 53.699 54.000 0.181 0.000 0.742 189 D CB 0.658 41.532 40.800 0.124 0.000 1.266 189 D HN 0.344 nan 8.370 nan 0.000 0.433 190 S N -0.476 115.290 115.700 0.109 0.000 2.537 190 S HA 0.834 5.304 4.470 -0.001 0.000 0.301 190 S C -0.266 174.345 174.600 0.019 0.000 1.092 190 S CA -0.675 57.572 58.200 0.080 0.000 1.048 190 S CB 1.115 64.387 63.200 0.121 0.000 1.053 190 S HN 0.633 nan 8.310 nan 0.000 0.501 191 c N 1.186 119.803 118.600 0.029 0.000 2.564 191 c HA 0.588 5.157 4.570 -0.001 0.000 0.381 191 c C 0.315 174.422 174.090 0.029 0.000 1.297 191 c CA -1.150 55.189 56.329 0.017 0.000 1.846 191 c CB 0.742 43.267 42.510 0.025 0.000 2.198 191 c HN 0.898 nan 8.230 nan 0.000 0.507 192 K N 0.790 121.205 120.400 0.026 0.000 2.412 192 K HA 0.412 4.732 4.320 -0.001 0.000 0.281 192 K C 0.950 177.581 176.600 0.052 0.000 1.027 192 K CA 1.188 57.499 56.287 0.041 0.000 0.989 192 K CB -0.004 32.511 32.500 0.026 0.000 0.935 192 K HN 1.123 nan 8.250 nan 0.000 0.475 193 G N 2.590 111.429 108.800 0.066 0.000 2.284 193 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.201 193 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.201 193 G C 0.384 175.351 174.900 0.112 0.000 0.998 193 G CA -0.105 45.043 45.100 0.080 0.000 0.651 193 G HN 0.650 nan 8.290 nan 0.000 0.489 194 D N 0.908 121.367 120.400 0.098 0.000 2.392 194 D HA 0.254 4.893 4.640 -0.001 0.000 0.206 194 D C 1.289 177.651 176.300 0.104 0.000 1.046 194 D CA 0.568 54.632 54.000 0.107 0.000 0.865 194 D CB 0.298 41.151 40.800 0.089 0.000 0.969 194 D HN 0.306 nan 8.370 nan 0.000 0.509 195 S N -0.275 115.484 115.700 0.098 0.000 2.561 195 S HA 0.273 4.743 4.470 -0.001 0.000 0.294 195 S C 1.556 176.174 174.600 0.030 0.000 1.294 195 S CA 0.979 59.243 58.200 0.107 0.000 1.055 195 S CB 0.716 64.065 63.200 0.249 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 2.049 110.861 108.800 0.020 0.000 2.205 196 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.261 196 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.261 196 G C 0.399 175.367 174.900 0.114 0.000 0.980 196 G CA 0.029 45.144 45.100 0.026 0.000 0.632 196 G HN 1.128 nan 8.290 nan 0.000 0.533 197 G N 0.518 109.403 108.800 0.142 0.000 2.562 197 G HA2 0.655 4.615 3.960 -0.001 0.000 0.275 197 G HA3 0.655 4.615 3.960 -0.001 0.000 0.275 197 G C -1.848 173.179 174.900 0.211 0.000 1.196 197 G CA -0.484 44.722 45.100 0.178 0.000 0.908 197 G HN 0.301 nan 8.290 nan 0.000 0.524 198 P HA 0.056 nan 4.420 nan 0.000 0.275 198 P C -0.896 176.543 177.300 0.231 0.000 1.227 198 P CA 0.052 63.286 63.100 0.224 0.000 0.781 198 P CB 0.961 32.791 31.700 0.217 0.000 0.906 199 H N 2.861 122.033 119.070 0.171 0.000 2.673 199 H HA 0.525 5.080 4.556 -0.001 0.000 0.293 199 H C -1.355 174.063 175.328 0.150 0.000 1.065 199 H CA -0.613 55.501 56.048 0.111 0.000 1.236 199 H CB 0.738 30.547 29.762 0.079 0.000 1.389 199 H HN 0.441 nan 8.280 nan 0.000 0.481 200 A N 4.559 127.294 122.820 -0.141 0.000 2.304 200 A HA 0.500 4.819 4.320 -0.001 0.000 0.323 200 A C -0.238 177.523 177.584 0.294 0.000 1.195 200 A CA -0.633 51.468 52.037 0.107 0.000 0.826 200 A CB 0.913 20.001 19.000 0.146 0.000 1.184 200 A HN 0.669 nan 8.150 nan 0.000 0.496 201 T N 2.422 117.179 114.554 0.338 0.000 2.824 201 T HA 0.359 4.709 4.350 -0.001 0.000 0.280 201 T C -0.379 174.418 174.700 0.162 0.000 0.995 201 T CA -0.186 62.076 62.100 0.269 0.000 1.009 201 T CB 0.617 69.551 68.868 0.110 0.000 0.955 201 T HN 0.668 nan 8.240 nan 0.000 0.452 202 H N 2.289 121.184 119.070 -0.292 0.000 2.489 202 H HA 0.383 4.939 4.556 0.000 0.000 0.322 202 H C -1.679 173.557 175.328 -0.153 0.000 1.091 202 H CA -0.333 55.279 56.048 -0.726 0.000 1.291 202 H CB 0.700 29.706 29.762 -1.260 0.000 1.436 202 H HN 0.678 nan 8.280 nan 0.000 0.480 203 Y N 5.170 125.173 120.300 -0.496 0.000 2.323 203 Y HA 0.173 4.723 4.550 0.000 0.000 0.322 203 Y C -0.039 175.737 175.900 -0.206 0.000 1.133 203 Y CA -0.819 57.167 58.100 -0.190 0.000 1.093 203 Y CB 0.592 39.052 38.460 -0.000 0.000 1.203 203 Y HN 0.814 nan 8.280 nan 0.000 0.427 204 R N 4.370 124.464 120.500 -0.676 0.000 3.264 204 R HA -0.196 4.144 4.340 -0.001 0.000 0.251 204 R C 0.768 176.919 176.300 -0.249 0.000 0.971 204 R CA 1.304 57.145 56.100 -0.433 0.000 0.658 204 R CB -1.614 28.468 30.300 -0.364 0.000 1.095 204 R HN 1.621 nan 8.270 nan 0.000 0.443 205 G N -0.927 107.680 108.800 -0.322 0.000 2.143 205 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.248 205 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.248 205 G C -0.005 174.738 174.900 -0.262 0.000 0.991 205 G CA 0.704 45.699 45.100 -0.174 0.000 0.689 205 G HN 0.473 nan 8.290 nan 0.000 0.522 206 T N -0.673 113.550 114.554 -0.553 0.000 3.032 206 T HA 0.467 4.817 4.350 -0.001 0.000 0.312 206 T C -0.716 173.649 174.700 -0.559 0.000 1.078 206 T CA -0.597 61.270 62.100 -0.388 0.000 1.028 206 T CB 1.180 69.899 68.868 -0.248 0.000 1.091 206 T HN 0.351 nan 8.240 nan 0.000 0.457 207 W N 2.454 123.571 121.300 -0.306 0.000 2.316 207 W HA 0.643 5.302 4.660 -0.001 0.000 0.321 207 W C -0.581 175.595 176.519 -0.571 0.000 1.203 207 W CA -0.295 56.892 57.345 -0.263 0.000 1.214 207 W CB 0.555 29.884 29.460 -0.219 0.000 1.169 207 W HN 0.558 nan 8.180 nan 0.000 0.561 208 Y N 1.939 122.288 120.300 0.082 0.000 2.524 208 Y HA 0.385 4.935 4.550 -0.001 0.000 0.347 208 Y C -0.457 175.450 175.900 0.011 0.000 1.005 208 Y CA -1.595 56.511 58.100 0.010 0.000 1.025 208 Y CB 1.014 39.517 38.460 0.072 0.000 1.275 208 Y HN 0.114 nan 8.280 nan 0.000 0.460 209 L N 2.579 123.888 121.223 0.143 0.000 2.456 209 L HA 0.276 4.616 4.340 -0.001 0.000 0.277 209 L C 0.842 177.826 176.870 0.190 0.000 1.124 209 L CA 0.829 55.749 54.840 0.133 0.000 0.880 209 L CB 0.016 42.138 42.059 0.105 0.000 1.192 209 L HN 0.928 nan 8.230 nan 0.000 0.463 210 T N 0.523 115.224 114.554 0.245 0.000 2.964 210 T HA 0.496 4.846 4.350 -0.001 0.000 0.249 210 T C 0.618 175.541 174.700 0.371 0.000 1.000 210 T CA 0.272 62.502 62.100 0.217 0.000 0.992 210 T CB 0.255 69.188 68.868 0.109 0.000 1.087 210 T HN 0.660 nan 8.240 nan 0.000 0.489 211 G N 0.548 109.676 108.800 0.546 0.000 2.660 211 G HA2 0.694 4.653 3.960 -0.001 0.000 0.294 211 G HA3 0.694 4.653 3.960 -0.001 0.000 0.294 211 G C -1.678 173.474 174.900 0.419 0.000 1.369 211 G CA -0.995 44.435 45.100 0.550 0.000 0.912 211 G HN 0.371 nan 8.290 nan 0.000 0.479 212 I N 1.096 121.858 120.570 0.320 0.000 2.406 212 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 212 I C 0.059 176.317 176.117 0.234 0.000 0.999 212 I CA -1.043 60.403 61.300 0.244 0.000 1.124 212 I CB 2.215 40.293 38.000 0.130 0.000 1.289 212 I HN 0.106 nan 8.210 nan 0.000 0.441 213 V N 5.672 125.735 119.914 0.249 0.000 2.475 213 V HA -0.018 4.102 4.120 -0.001 0.000 0.292 213 V C 0.685 176.786 176.094 0.012 0.000 1.003 213 V CA 0.632 62.973 62.300 0.069 0.000 1.120 213 V CB 0.483 32.377 31.823 0.119 0.000 0.937 213 V HN 0.929 nan 8.190 nan 0.000 0.476 214 S N 5.182 120.805 115.700 -0.129 0.000 3.641 214 S HA 0.460 4.930 4.470 -0.001 0.000 0.180 214 S C 0.208 174.856 174.600 0.079 0.000 0.854 214 S CA -0.286 57.974 58.200 0.102 0.000 1.343 214 S CB 0.473 63.729 63.200 0.092 0.000 0.685 214 S HN 0.858 nan 8.310 nan 0.000 0.724 215 W N 0.914 122.107 121.300 -0.179 0.000 2.537 215 W HA 0.711 5.371 4.660 -0.001 0.000 0.591 215 W C -0.118 176.283 176.519 -0.196 0.000 1.460 215 W CA -0.154 57.060 57.345 -0.217 0.000 1.308 215 W CB -0.446 28.893 29.460 -0.202 0.000 3.071 215 W HN 0.906 nan 8.180 nan 0.000 0.738 216 G N 0.444 109.241 108.800 -0.006 0.000 2.318 216 G HA2 0.166 4.125 3.960 -0.001 0.000 0.302 216 G HA3 0.166 4.125 3.960 -0.001 0.000 0.302 216 G C -1.545 173.374 174.900 0.032 0.000 1.633 216 G CA -0.976 43.903 45.100 -0.368 0.000 0.965 216 G HN 0.658 nan 8.290 nan 0.000 0.698 220 c N 1.539 120.110 118.600 -0.048 0.000 2.508 220 c HA 0.798 5.368 4.570 -0.001 0.000 0.330 220 c C 0.124 174.203 174.090 -0.018 0.000 1.435 220 c CA 0.172 56.482 56.329 -0.031 0.000 1.712 220 c CB -1.973 40.530 42.510 -0.012 0.000 2.741 220 c HN 0.740 nan 8.230 nan 0.000 0.562 221 T N 0.872 115.416 114.554 -0.018 0.000 4.252 221 T HA 0.135 4.485 4.350 -0.001 0.000 0.395 221 T C -0.454 174.275 174.700 0.048 0.000 1.131 221 T CA -0.433 61.660 62.100 -0.012 0.000 1.087 221 T CB 0.842 69.641 68.868 -0.115 0.000 1.218 221 T HN 0.073 nan 8.240 nan 0.000 0.470 222 V N 2.215 122.150 119.914 0.035 0.000 2.928 222 V HA 0.329 4.449 4.120 -0.001 0.000 0.307 222 V C 1.759 177.867 176.094 0.023 0.000 1.105 222 V CA 1.601 63.907 62.300 0.010 0.000 1.223 222 V CB 0.393 32.218 31.823 0.004 0.000 0.930 222 V HN 1.446 nan 8.190 nan 0.000 0.499 223 G N 2.098 110.830 108.800 -0.114 0.000 2.148 223 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 223 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 223 G C 0.064 174.670 174.900 -0.490 0.000 0.981 223 G CA 0.378 45.332 45.100 -0.242 0.000 0.670 223 G HN 0.875 nan 8.290 nan 0.000 0.528 224 H N -1.653 117.217 119.070 -0.334 0.000 2.895 224 H HA 0.647 5.202 4.556 -0.001 0.000 0.373 224 H C -0.757 174.271 175.328 -0.501 0.000 1.174 224 H CA -0.612 55.237 56.048 -0.332 0.000 1.144 224 H CB 1.657 31.329 29.762 -0.150 0.000 1.793 224 H HN 0.033 nan 8.280 nan 0.000 0.551 225 F N -0.399 119.585 119.950 0.056 0.000 2.557 225 F HA 0.472 4.998 4.527 -0.000 0.000 0.336 225 F C 1.210 176.940 175.800 -0.118 0.000 1.058 225 F CA -0.613 57.377 58.000 -0.018 0.000 0.988 225 F CB 1.076 40.050 39.000 -0.044 0.000 1.275 225 F HN 0.527 nan 8.300 nan 0.000 0.488 226 G N 0.186 109.050 108.800 0.108 0.000 2.420 226 G HA2 0.531 4.491 3.960 -0.001 0.000 0.284 226 G HA3 0.531 4.491 3.960 -0.001 0.000 0.284 226 G C -1.427 173.207 174.900 -0.443 0.000 1.177 226 G CA -0.528 44.447 45.100 -0.208 0.000 0.841 226 G HN 0.464 nan 8.290 nan 0.000 0.527 227 V N 0.919 120.298 119.914 -0.892 0.000 2.459 227 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 227 V C -1.090 174.374 176.094 -1.049 0.000 1.029 227 V CA -1.015 60.735 62.300 -0.916 0.000 0.874 227 V CB 0.754 31.739 31.823 -1.396 0.000 0.985 227 V HN 0.614 nan 8.190 nan 0.000 0.438 228 Y N 0.408 120.278 120.300 -0.717 0.000 2.477 228 Y HA 0.527 5.077 4.550 -0.001 0.000 0.347 228 Y C 0.770 176.370 175.900 -0.500 0.000 0.981 228 Y CA -0.901 56.798 58.100 -0.668 0.000 1.033 228 Y CB 1.971 39.784 38.460 -1.080 0.000 1.245 228 Y HN 0.605 nan 8.280 nan 0.000 0.455 229 T N 3.319 117.860 114.554 -0.022 0.000 2.902 229 T HA 0.073 4.422 4.350 -0.001 0.000 0.301 229 T C 0.402 175.294 174.700 0.320 0.000 1.012 229 T CA -0.295 61.883 62.100 0.131 0.000 1.151 229 T CB 0.082 68.995 68.868 0.076 0.000 0.946 229 T HN 0.373 nan 8.240 nan 0.000 0.542 230 R N 3.702 124.483 120.500 0.468 0.000 2.351 230 R HA 0.136 4.476 4.340 -0.001 0.000 0.321 230 R C 1.109 177.694 176.300 0.474 0.000 1.182 230 R CA -0.236 56.196 56.100 0.554 0.000 1.011 230 R CB -0.138 30.402 30.300 0.400 0.000 1.048 230 R HN 0.531 nan 8.270 nan 0.000 0.490 231 V N 2.376 122.531 119.914 0.402 0.000 2.380 231 V HA -0.338 3.782 4.120 -0.001 0.000 0.251 231 V C 2.396 178.697 176.094 0.346 0.000 1.063 231 V CA 2.327 64.850 62.300 0.371 0.000 1.055 231 V CB -0.534 31.449 31.823 0.266 0.000 0.657 231 V HN 0.850 nan 8.190 nan 0.000 0.455 232 S N 0.055 115.879 115.700 0.207 0.000 2.402 232 S HA -0.310 4.160 4.470 -0.001 0.000 0.233 232 S C 1.762 176.433 174.600 0.119 0.000 1.030 232 S CA 1.491 59.763 58.200 0.120 0.000 1.003 232 S CB -0.507 62.701 63.200 0.012 0.000 0.813 232 S HN 0.622 nan 8.310 nan 0.000 0.477 233 Q N -0.135 119.732 119.800 0.111 0.000 2.515 233 Q HA 0.095 4.435 4.340 -0.001 0.000 0.212 233 Q C 0.255 176.101 176.000 -0.257 0.000 0.970 233 Q CA 0.839 56.608 55.803 -0.058 0.000 0.941 233 Q CB -0.466 28.244 28.738 -0.047 0.000 0.998 233 Q HN 0.915 nan 8.270 nan 0.000 0.518 234 Y N -1.567 118.885 120.300 0.253 0.000 2.563 234 Y HA 0.150 4.700 4.550 -0.000 0.000 0.250 234 Y C 1.617 177.694 175.900 0.295 0.000 1.126 234 Y CA -0.524 57.730 58.100 0.256 0.000 1.231 234 Y CB 0.479 38.975 38.460 0.060 0.000 1.288 234 Y HN -0.064 nan 8.280 nan 0.000 0.537 235 I N 0.757 121.511 120.570 0.307 0.000 2.118 235 I HA -0.297 3.873 4.170 -0.001 0.000 0.241 235 I C 1.849 178.094 176.117 0.213 0.000 1.070 235 I CA 1.792 63.229 61.300 0.228 0.000 1.327 235 I CB -1.057 37.034 38.000 0.152 0.000 1.034 235 I HN 0.373 nan 8.210 nan 0.000 0.405 236 E N -0.517 119.812 120.200 0.215 0.000 2.077 236 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 236 E C 2.063 178.796 176.600 0.221 0.000 0.989 236 E CA 1.443 57.947 56.400 0.173 0.000 0.800 236 E CB -0.346 29.442 29.700 0.146 0.000 0.746 236 E HN 0.579 nan 8.360 nan 0.000 0.452 237 W N 1.721 123.114 121.300 0.155 0.000 2.353 237 W HA -0.192 4.467 4.660 -0.001 0.000 0.319 237 W C 1.869 178.428 176.519 0.067 0.000 1.207 237 W CA 1.481 58.932 57.345 0.176 0.000 1.291 237 W CB -0.485 29.186 29.460 0.352 0.000 1.159 237 W HN -0.062 nan 8.180 nan 0.000 0.478 238 L N 0.460 121.881 121.223 0.330 0.000 1.997 238 L HA -0.377 3.962 4.340 -0.001 0.000 0.216 238 L C 2.788 179.540 176.870 -0.197 0.000 1.074 238 L CA 2.059 56.909 54.840 0.017 0.000 0.763 238 L CB -1.154 40.990 42.059 0.142 0.000 0.890 238 L HN 0.184 nan 8.230 nan 0.000 0.434 239 Q N -0.310 119.440 119.800 -0.083 0.000 2.084 239 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 239 Q C 2.200 178.106 176.000 -0.157 0.000 0.978 239 Q CA 1.653 57.383 55.803 -0.123 0.000 0.844 239 Q CB -0.195 28.522 28.738 -0.035 0.000 0.898 239 Q HN 0.414 nan 8.270 nan 0.000 0.426 240 K N 1.278 121.598 120.400 -0.133 0.000 2.063 240 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 240 K C 1.990 178.464 176.600 -0.210 0.000 1.048 240 K CA 0.980 57.186 56.287 -0.135 0.000 0.928 240 K CB -0.128 32.310 32.500 -0.103 0.000 0.713 240 K HN 0.093 nan 8.250 nan 0.000 0.442 241 L N 0.145 121.157 121.223 -0.351 0.000 2.056 241 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 241 L C 2.585 179.219 176.870 -0.394 0.000 1.078 241 L CA 1.150 55.754 54.840 -0.393 0.000 0.749 241 L CB -0.246 41.456 42.059 -0.594 0.000 0.901 241 L HN 0.285 nan 8.230 nan 0.000 0.433 242 M N -0.956 118.304 119.600 -0.566 0.000 2.460 242 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 242 M C 1.798 178.025 176.300 -0.122 0.000 1.071 242 M CA 1.456 56.360 55.300 -0.659 0.000 1.096 242 M CB -0.059 32.013 32.600 -0.880 0.000 1.408 242 M HN 0.132 nan 8.290 nan 0.000 0.463 243 R N -1.043 119.396 120.500 -0.101 0.000 2.334 243 R HA 0.189 4.529 4.340 -0.001 0.000 0.216 243 R C 0.189 176.495 176.300 0.009 0.000 0.905 243 R CA -0.182 55.910 56.100 -0.013 0.000 1.064 243 R CB 0.440 30.722 30.300 -0.030 0.000 1.046 243 R HN 0.153 nan 8.270 nan 0.000 0.508 244 S N 0.466 116.168 115.700 0.003 0.000 2.707 244 S HA 0.221 4.691 4.470 -0.001 0.000 0.276 244 S C 0.004 174.643 174.600 0.064 0.000 1.179 244 S CA -0.693 57.516 58.200 0.015 0.000 0.992 244 S CB 1.543 64.731 63.200 -0.021 0.000 1.030 244 S HN 0.023 nan 8.310 nan 0.000 0.554 245 E N 1.595 121.822 120.200 0.046 0.000 2.277 245 E HA 0.342 4.692 4.350 -0.001 0.000 0.274 245 E C -2.387 174.246 176.600 0.054 0.000 1.022 245 E CA -2.078 54.353 56.400 0.052 0.000 0.853 245 E CB 0.413 30.131 29.700 0.030 0.000 1.086 245 E HN 0.275 nan 8.360 nan 0.000 0.397 246 P HA 0.105 nan 4.420 nan 0.000 0.267 246 P C -0.597 176.718 177.300 0.024 0.000 1.205 246 P CA 0.282 63.409 63.100 0.046 0.000 0.765 246 P CB 0.528 32.243 31.700 0.025 0.000 0.828 247 R N 4.009 124.520 120.500 0.019 0.000 2.604 247 R HA 0.482 4.822 4.340 -0.001 0.000 0.287 247 R C -2.221 174.078 176.300 -0.002 0.000 0.970 247 R CA -1.944 54.160 56.100 0.005 0.000 0.946 247 R CB 0.138 30.438 30.300 0.001 0.000 1.127 247 R HN 0.337 nan 8.270 nan 0.000 0.473 248 P HA 0.117 nan 4.420 nan 0.000 0.266 248 P C -0.378 176.906 177.300 -0.027 0.000 1.193 248 P CA 0.459 63.550 63.100 -0.015 0.000 0.770 248 P CB 0.622 32.313 31.700 -0.014 0.000 0.836 249 G N 0.018 108.797 108.800 -0.035 0.000 2.592 249 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.685 249 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.685 249 G C 0.202 175.064 174.900 -0.064 0.000 1.278 249 G CA -0.543 44.522 45.100 -0.059 0.000 0.822 249 G HN 0.278 nan 8.290 nan 0.000 0.652 250 V N 0.834 120.689 119.914 -0.097 0.000 2.575 250 V HA 0.293 4.413 4.120 -0.001 0.000 0.242 250 V C 1.087 177.087 176.094 -0.156 0.000 1.045 250 V CA 1.637 63.892 62.300 -0.075 0.000 1.065 250 V CB 0.024 31.834 31.823 -0.022 0.000 0.717 250 V HN 0.934 nan 8.190 nan 0.000 0.467 251 L N 1.479 122.497 121.223 -0.341 0.000 2.305 251 L HA 0.725 5.064 4.340 -0.001 0.000 0.284 251 L C -0.993 175.739 176.870 -0.230 0.000 1.013 251 L CA -0.685 53.903 54.840 -0.421 0.000 0.819 251 L CB 1.276 42.800 42.059 -0.892 0.000 1.227 251 L HN 0.149 nan 8.230 nan 0.000 0.417 252 L N 5.284 126.436 121.223 -0.120 0.000 2.386 252 L HA 0.655 4.995 4.340 -0.001 0.000 0.271 252 L C -0.901 175.977 176.870 0.014 0.000 0.993 252 L CA -0.349 54.461 54.840 -0.050 0.000 0.819 252 L CB 1.853 43.895 42.059 -0.029 0.000 1.294 252 L HN 0.650 nan 8.230 nan 0.000 0.414 253 R N 3.587 124.111 120.500 0.040 0.000 2.295 253 R HA 0.839 5.178 4.340 -0.001 0.000 0.324 253 R C -0.952 175.428 176.300 0.134 0.000 0.968 253 R CA -0.565 55.601 56.100 0.110 0.000 0.837 253 R CB 1.722 32.078 30.300 0.094 0.000 1.133 253 R HN 0.824 nan 8.270 nan 0.000 0.450 254 A N 4.968 127.931 122.820 0.238 0.000 2.337 254 A HA 0.639 4.959 4.320 -0.001 0.000 0.329 254 A C -2.439 175.388 177.584 0.404 0.000 1.146 254 A CA -2.104 50.072 52.037 0.232 0.000 0.800 254 A CB 0.892 19.936 19.000 0.073 0.000 1.220 254 A HN 0.399 nan 8.150 nan 0.000 0.472 255 P HA 0.323 nan 4.420 nan 0.000 0.267 255 P C -0.979 176.624 177.300 0.506 0.000 1.200 255 P CA 0.419 63.695 63.100 0.293 0.000 0.772 255 P CB 0.174 31.978 31.700 0.174 0.000 0.855 256 F N 2.353 122.375 119.950 0.121 0.000 2.596 256 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 256 F C -2.476 173.285 175.800 -0.065 0.000 1.116 256 F CA -2.398 55.609 58.000 0.012 0.000 0.957 256 F CB 0.688 39.508 39.000 -0.300 0.000 1.250 256 F HN 0.273 nan 8.300 nan 0.000 0.444 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.431 63.100 -1.115 0.000 0.800 257 P CB 0.000 31.323 31.700 -0.628 0.000 0.726