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 1nkq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HIKELXXXXX XQPFFFLKPT SSIVTPLSSS DATA SEQUENCE XXXXXXPANS TFNGLNEDGT NPGPIFIPRG VKVHHEIELA LIVSKHLSNV DATA SEQUENCE TKXKPEEVYD SISGVALALD LTARNVQDEA KKKGLPWTIS KGFDTFXPIS DATA SEQUENCE AIVSREKFSS YKSNLQDIFR VKCSVNGQLR QDGGTNLXLH PLHKILQHIS DATA SEQUENCE TXISLEPGDI ILTGTPAGVG ELKPGDRVHC ELLQNNDNIV DXNFECENRP DATA SEQUENCE GPYEFRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 Y N 3.354 123.748 120.300 0.156 0.000 2.500 3 Y HA 0.338 4.888 4.550 0.000 0.000 0.246 3 Y C 2.005 177.881 175.900 -0.040 0.000 1.146 3 Y CA -0.368 57.797 58.100 0.109 0.000 1.230 3 Y CB 0.145 38.625 38.460 0.034 0.000 1.214 3 Y HN 0.615 nan 8.280 nan 0.000 0.526 4 N N 0.677 119.483 118.700 0.176 0.000 2.091 4 N HA -0.302 4.438 4.740 0.000 0.000 0.193 4 N C 1.770 177.305 175.510 0.042 0.000 1.021 4 N CA 2.366 55.473 53.050 0.094 0.000 0.862 4 N CB -0.758 37.792 38.487 0.105 0.000 1.018 4 N HN 0.663 nan 8.380 nan 0.000 0.429 5 Y N 0.601 120.927 120.300 0.044 0.000 2.283 5 Y HA -0.130 4.420 4.550 0.000 0.000 0.285 5 Y C 2.194 178.122 175.900 0.047 0.000 1.176 5 Y CA 0.615 58.731 58.100 0.027 0.000 1.229 5 Y CB -0.673 37.788 38.460 0.002 0.000 0.975 5 Y HN -0.111 nan 8.280 nan 0.000 0.537 6 L N 1.118 121.874 121.223 -0.778 0.000 2.131 6 L HA -0.166 4.174 4.340 0.000 0.000 0.210 6 L C 2.149 178.920 176.870 -0.165 0.000 1.092 6 L CA 1.424 55.940 54.840 -0.541 0.000 0.759 6 L CB -0.810 40.981 42.059 -0.448 0.000 0.903 6 L HN 0.265 nan 8.230 nan 0.000 0.435 7 K N -0.903 119.443 120.400 -0.089 0.000 2.217 7 K HA 0.090 4.410 4.320 0.000 0.000 0.202 7 K C 1.753 178.354 176.600 0.003 0.000 1.051 7 K CA 1.098 57.375 56.287 -0.017 0.000 0.952 7 K CB -0.261 32.239 32.500 0.001 0.000 0.736 7 K HN 0.298 nan 8.250 nan 0.000 0.453 8 A N 1.005 123.829 122.820 0.008 0.000 2.275 8 A HA 0.277 4.597 4.320 0.000 0.000 0.212 8 A C 0.868 178.471 177.584 0.031 0.000 1.201 8 A CA 0.126 52.180 52.037 0.027 0.000 0.843 8 A CB -0.037 18.989 19.000 0.043 0.000 0.873 8 A HN 0.160 nan 8.150 nan 0.000 0.492 9 A N 0.464 123.299 122.820 0.025 0.000 2.350 9 A HA 0.439 4.759 4.320 0.000 0.000 0.293 9 A C 1.167 178.767 177.584 0.026 0.000 1.231 9 A CA -0.519 51.539 52.037 0.034 0.000 0.883 9 A CB 0.020 19.043 19.000 0.038 0.000 1.133 9 A HN 0.421 nan 8.150 nan 0.000 0.533 10 R N 1.288 121.802 120.500 0.023 0.000 2.153 10 R HA 0.010 4.350 4.340 0.000 0.000 0.218 10 R C 0.288 176.598 176.300 0.018 0.000 1.072 10 R CA 1.360 57.473 56.100 0.020 0.000 0.990 10 R CB -0.094 30.218 30.300 0.019 0.000 0.889 10 R HN 0.889 nan 8.270 nan 0.000 0.452 11 K N -0.468 119.942 120.400 0.017 0.000 2.579 11 K HA 0.451 4.772 4.320 0.000 0.000 0.284 11 K C -1.235 175.375 176.600 0.017 0.000 0.990 11 K CA -0.731 55.565 56.287 0.014 0.000 0.880 11 K CB 1.525 34.028 32.500 0.005 0.000 1.488 11 K HN -0.167 nan 8.250 nan 0.000 0.425 12 I N 2.512 123.093 120.570 0.019 0.000 2.468 12 I HA 0.389 4.559 4.170 0.000 0.000 0.285 12 I C -0.813 175.300 176.117 -0.005 0.000 1.039 12 I CA -0.899 60.412 61.300 0.018 0.000 1.074 12 I CB 1.536 39.561 38.000 0.041 0.000 1.228 12 I HN 0.511 nan 8.210 nan 0.000 0.436 13 I N 4.503 125.049 120.570 -0.039 0.000 2.493 13 I HA 0.661 4.831 4.170 0.000 0.000 0.298 13 I C -0.635 175.393 176.117 -0.149 0.000 0.998 13 I CA -0.597 60.653 61.300 -0.084 0.000 1.137 13 I CB 1.829 39.783 38.000 -0.077 0.000 1.310 13 I HN 0.442 nan 8.210 nan 0.000 0.445 14 C N 5.366 124.453 119.300 -0.354 0.000 2.712 14 C HA 0.624 5.084 4.460 0.000 0.000 0.308 14 C C -0.116 174.575 174.990 -0.498 0.000 1.201 14 C CA -0.744 57.960 59.018 -0.522 0.000 1.554 14 C CB 1.701 28.835 27.740 -1.010 0.000 2.117 14 C HN 0.770 nan 8.230 nan 0.000 0.480 15 I N 2.051 122.433 120.570 -0.314 0.000 2.412 15 I HA 0.663 4.833 4.170 0.000 0.000 0.296 15 I C 0.523 176.365 176.117 -0.458 0.000 0.987 15 I CA 0.347 61.360 61.300 -0.479 0.000 1.180 15 I CB 1.373 39.181 38.000 -0.320 0.000 1.340 15 I HN 0.868 nan 8.210 nan 0.000 0.455 16 G N 4.692 112.983 108.800 -0.849 0.000 2.511 16 G HA2 0.386 4.346 3.960 0.000 0.000 0.316 16 G HA3 0.386 4.346 3.960 0.000 0.000 0.316 16 G C -0.577 173.999 174.900 -0.540 0.000 1.210 16 G CA -0.935 43.702 45.100 -0.770 0.000 0.969 16 G HN 0.778 nan 8.290 nan 0.000 0.492 17 R N -0.295 120.103 120.500 -0.171 0.000 2.670 17 R HA -0.214 4.126 4.340 0.000 0.000 0.240 17 R C 0.312 176.611 176.300 -0.001 0.000 0.829 17 R CA 0.869 56.968 56.100 -0.002 0.000 0.606 17 R CB -1.096 29.258 30.300 0.088 0.000 1.372 17 R HN 0.662 nan 8.270 nan 0.000 0.525 18 N N 0.489 119.237 118.700 0.079 0.000 2.238 18 N HA 0.066 4.806 4.740 0.000 0.000 0.235 18 N C -1.145 174.413 175.510 0.080 0.000 1.209 18 N CA -0.092 53.014 53.050 0.094 0.000 0.879 18 N CB 0.596 39.119 38.487 0.059 0.000 1.136 18 N HN 0.206 nan 8.380 nan 0.000 0.517 19 Y N 0.409 120.696 120.300 -0.022 0.000 2.442 19 Y HA 0.510 5.060 4.550 0.000 0.000 0.344 19 Y C -0.087 175.791 175.900 -0.038 0.000 0.976 19 Y CA -0.912 57.170 58.100 -0.030 0.000 1.040 19 Y CB 1.813 40.255 38.460 -0.029 0.000 1.228 19 Y HN -0.043 nan 8.280 nan 0.000 0.451 20 A N 1.553 124.408 122.820 0.058 0.000 2.401 20 A HA 0.591 4.911 4.320 0.000 0.000 0.259 20 A C 0.701 178.285 177.584 0.000 0.000 1.103 20 A CA 0.362 52.410 52.037 0.018 0.000 0.789 20 A CB 0.306 19.297 19.000 -0.014 0.000 1.035 20 A HN 1.008 nan 8.150 nan 0.000 0.491 21 A N 1.893 124.666 122.820 -0.079 0.000 2.197 21 A HA 0.397 4.717 4.320 0.000 0.000 0.210 21 A C 0.473 177.700 177.584 -0.596 0.000 1.180 21 A CA 0.595 52.456 52.037 -0.293 0.000 0.846 21 A CB -0.036 18.766 19.000 -0.330 0.000 0.884 21 A HN 0.910 nan 8.150 nan 0.000 0.487 22 H N -2.340 116.742 119.070 0.021 0.000 2.894 22 H HA 0.365 4.922 4.556 0.000 0.000 0.367 22 H C 0.637 175.969 175.328 0.006 0.000 1.144 22 H CA -0.656 55.399 56.048 0.012 0.000 1.180 22 H CB 1.636 31.404 29.762 0.009 0.000 1.758 22 H HN 0.029 nan 8.280 nan 0.000 0.541 23 I N 1.977 122.619 120.570 0.120 0.000 2.300 23 I HA -0.353 3.817 4.170 0.000 0.000 0.252 23 I C 2.364 178.510 176.117 0.049 0.000 1.119 23 I CA 2.105 63.441 61.300 0.060 0.000 1.384 23 I CB -0.248 37.780 38.000 0.047 0.000 1.062 23 I HN 0.804 nan 8.210 nan 0.000 0.426 24 K N 1.128 121.566 120.400 0.064 0.000 2.032 24 K HA -0.234 4.086 4.320 0.000 0.000 0.209 24 K C 1.748 178.365 176.600 0.029 0.000 1.048 24 K CA 1.836 58.145 56.287 0.037 0.000 0.927 24 K CB -1.309 31.208 32.500 0.028 0.000 0.712 24 K HN 0.810 nan 8.250 nan 0.000 0.441 25 E N 0.065 120.293 120.200 0.046 0.000 2.409 25 E HA -0.044 4.306 4.350 0.000 0.000 0.198 25 E C 1.016 177.612 176.600 -0.007 0.000 1.024 25 E CA 0.027 56.442 56.400 0.024 0.000 0.861 25 E CB -0.511 29.215 29.700 0.043 0.000 0.788 25 E HN 0.349 nan 8.360 nan 0.000 0.521 34 P HA 0.776 nan 4.420 nan 0.000 0.285 34 P C -0.895 176.182 177.300 -0.372 0.000 1.269 34 P CA -0.369 62.499 63.100 -0.387 0.000 0.844 34 P CB 0.765 32.002 31.700 -0.772 0.000 1.094 35 F N -0.389 119.252 119.950 -0.515 0.000 2.579 35 F HA 0.780 5.307 4.527 0.000 0.000 0.324 35 F C -1.185 174.182 175.800 -0.721 0.000 1.058 35 F CA -1.406 56.328 58.000 -0.444 0.000 0.944 35 F CB 1.115 39.991 39.000 -0.207 0.000 1.245 35 F HN 0.052 nan 8.300 nan 0.000 0.477 36 F N 1.629 121.681 119.950 0.170 0.000 2.577 36 F HA 0.789 5.316 4.527 0.000 0.000 0.318 36 F C -0.792 175.080 175.800 0.120 0.000 1.065 36 F CA -1.206 56.793 58.000 -0.001 0.000 0.929 36 F CB 2.248 41.198 39.000 -0.083 0.000 1.237 36 F HN 0.613 nan 8.300 nan 0.000 0.468 37 F N -0.424 119.662 119.950 0.227 0.000 2.678 37 F HA 0.794 5.321 4.527 0.000 0.000 0.308 37 F C -2.138 173.745 175.800 0.138 0.000 1.118 37 F CA -1.530 56.552 58.000 0.137 0.000 0.959 37 F CB 0.819 39.909 39.000 0.149 0.000 1.305 37 F HN 0.295 nan 8.300 nan 0.000 0.443 38 L N 2.171 123.571 121.223 0.296 0.000 2.375 38 L HA 0.638 4.978 4.340 0.000 0.000 0.268 38 L C -0.355 176.694 176.870 0.298 0.000 1.058 38 L CA -0.895 54.056 54.840 0.186 0.000 0.803 38 L CB 1.670 43.795 42.059 0.111 0.000 1.212 38 L HN 0.677 nan 8.230 nan 0.000 0.451 39 K N 1.832 122.345 120.400 0.189 0.000 2.422 39 K HA 0.481 4.801 4.320 0.000 0.000 0.251 39 K C -2.599 174.049 176.600 0.079 0.000 0.933 39 K CA -1.611 54.784 56.287 0.179 0.000 0.798 39 K CB 2.401 35.022 32.500 0.202 0.000 1.238 39 K HN 0.299 nan 8.250 nan 0.000 0.428 40 P HA 0.039 nan 4.420 nan 0.000 0.284 40 P C 0.467 177.736 177.300 -0.051 0.000 1.253 40 P CA -0.341 62.745 63.100 -0.023 0.000 0.800 40 P CB 1.222 32.880 31.700 -0.070 0.000 0.961 41 T N -1.821 112.707 114.554 -0.042 0.000 2.977 41 T HA -0.135 4.215 4.350 0.000 0.000 0.271 41 T C 1.577 176.182 174.700 -0.159 0.000 1.105 41 T CA 1.430 63.506 62.100 -0.040 0.000 1.116 41 T CB -1.108 67.768 68.868 0.013 0.000 0.878 41 T HN 0.476 nan 8.240 nan 0.000 0.509 42 S N 1.899 117.408 115.700 -0.318 0.000 2.547 42 S HA -0.033 4.438 4.470 0.000 0.000 0.235 42 S C 1.934 175.929 174.600 -1.008 0.000 0.980 42 S CA 0.598 58.216 58.200 -0.970 0.000 0.941 42 S CB -0.724 62.085 63.200 -0.651 0.000 0.763 42 S HN 0.728 nan 8.310 nan 0.000 0.532 43 S N 0.314 115.774 115.700 -0.400 0.000 2.556 43 S HA 0.368 4.838 4.470 0.000 0.000 0.216 43 S C 0.405 174.975 174.600 -0.050 0.000 0.970 43 S CA -0.715 57.380 58.200 -0.175 0.000 0.912 43 S CB -0.651 62.541 63.200 -0.013 0.000 0.790 43 S HN 0.512 nan 8.310 nan 0.000 0.504 44 I N 1.670 122.203 120.570 -0.061 0.000 2.696 44 I HA 0.385 4.555 4.170 0.000 0.000 0.284 44 I C -0.171 176.036 176.117 0.150 0.000 1.129 44 I CA -0.379 60.961 61.300 0.067 0.000 1.410 44 I CB 1.455 39.513 38.000 0.097 0.000 1.399 44 I HN 0.107 nan 8.210 nan 0.000 0.579 45 V N 4.945 124.948 119.914 0.148 0.000 2.969 45 V HA 0.549 4.669 4.120 0.000 0.000 0.304 45 V C -0.473 175.794 176.094 0.289 0.000 1.192 45 V CA -0.184 62.232 62.300 0.194 0.000 0.962 45 V CB 2.582 34.496 31.823 0.152 0.000 1.045 45 V HN 0.924 nan 8.190 nan 0.000 0.428 46 T N 4.186 118.909 114.554 0.281 0.000 2.930 46 T HA 0.732 5.082 4.350 0.000 0.000 0.290 46 T C -3.026 171.747 174.700 0.122 0.000 1.052 46 T CA -2.264 60.008 62.100 0.287 0.000 1.017 46 T CB 1.996 70.835 68.868 -0.048 0.000 1.137 46 T HN 0.619 nan 8.240 nan 0.000 0.511 47 P HA 0.087 nan 4.420 nan 0.000 0.267 47 P C 1.009 178.161 177.300 -0.247 0.000 1.200 47 P CA -0.270 62.510 63.100 -0.534 0.000 0.772 47 P CB 0.618 31.965 31.700 -0.588 0.000 0.855 48 L N 1.676 122.775 121.223 -0.207 0.000 2.651 48 L HA -0.167 4.173 4.340 0.000 0.000 0.236 48 L C 1.778 178.584 176.870 -0.106 0.000 1.173 48 L CA 1.517 56.285 54.840 -0.120 0.000 0.843 48 L CB -0.818 41.186 42.059 -0.091 0.000 0.964 48 L HN 0.486 nan 8.230 nan 0.000 0.454 49 S N -3.273 112.353 115.700 -0.123 0.000 2.559 49 S HA -0.002 4.468 4.470 0.000 0.000 0.226 49 S C 1.858 176.412 174.600 -0.078 0.000 1.000 49 S CA 0.162 58.312 58.200 -0.082 0.000 0.948 49 S CB 0.267 63.427 63.200 -0.067 0.000 0.870 49 S HN 0.429 nan 8.310 nan 0.000 0.497 50 S N 1.159 116.777 115.700 -0.138 0.000 2.419 50 S HA 0.056 4.526 4.470 0.000 0.000 0.233 50 S C 0.859 175.344 174.600 -0.191 0.000 1.016 50 S CA 0.810 58.874 58.200 -0.227 0.000 0.974 50 S CB -0.265 62.609 63.200 -0.543 0.000 0.786 50 S HN 0.474 nan 8.310 nan 0.000 0.492 59 A N 0.656 123.478 122.820 0.003 0.000 2.481 59 A HA -0.210 4.110 4.320 0.000 0.000 0.204 59 A C 1.019 178.601 177.584 -0.003 0.000 1.187 59 A CA 2.166 54.205 52.037 0.003 0.000 0.928 59 A CB -1.201 17.799 19.000 -0.000 0.000 0.788 59 A HN 0.683 nan 8.150 nan 0.000 0.548 60 N N 0.257 118.950 118.700 -0.012 0.000 2.375 60 N HA 0.082 4.822 4.740 0.000 0.000 0.220 60 N C -0.200 175.285 175.510 -0.042 0.000 1.170 60 N CA 0.365 53.396 53.050 -0.032 0.000 0.833 60 N CB 0.101 38.573 38.487 -0.026 0.000 1.069 60 N HN 0.340 nan 8.380 nan 0.000 0.479 61 S N 0.534 116.222 115.700 -0.019 0.000 2.489 61 S HA 0.190 4.660 4.470 0.000 0.000 0.277 61 S C 1.274 175.883 174.600 0.015 0.000 1.230 61 S CA -0.508 57.694 58.200 0.002 0.000 1.053 61 S CB 0.621 63.829 63.200 0.013 0.000 0.955 61 S HN 0.374 nan 8.310 nan 0.000 0.488 62 T N 2.328 116.902 114.554 0.034 0.000 3.069 62 T HA 0.342 4.692 4.350 0.000 0.000 0.252 62 T C -0.258 174.664 174.700 0.369 0.000 1.053 62 T CA -0.267 61.898 62.100 0.109 0.000 0.964 62 T CB -0.407 68.415 68.868 -0.076 0.000 1.005 62 T HN 0.521 nan 8.240 nan 0.000 0.532 63 F N 1.316 121.322 119.950 0.094 0.000 2.688 63 F HA 0.376 4.903 4.527 0.000 0.000 0.332 63 F C -1.152 174.679 175.800 0.051 0.000 1.131 63 F CA -1.195 56.858 58.000 0.087 0.000 1.113 63 F CB 0.979 40.026 39.000 0.077 0.000 1.359 63 F HN -0.041 nan 8.300 nan 0.000 0.551 64 N N 4.178 122.514 118.700 -0.608 0.000 2.433 64 N HA 0.432 5.172 4.740 0.000 0.000 0.270 64 N C 0.153 175.265 175.510 -0.663 0.000 1.354 64 N CA 0.536 53.315 53.050 -0.453 0.000 0.889 64 N CB 0.671 39.031 38.487 -0.212 0.000 1.285 64 N HN 1.144 nan 8.380 nan 0.000 0.503 65 G N 1.035 108.957 108.800 -1.463 0.000 2.758 65 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 65 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 65 G C -0.604 173.990 174.900 -0.510 0.000 1.389 65 G CA -0.724 43.865 45.100 -0.851 0.000 0.845 65 G HN 0.184 nan 8.290 nan 0.000 0.572 66 L N 0.988 122.129 121.223 -0.137 0.000 2.453 66 L HA 0.307 4.647 4.340 0.000 0.000 0.261 66 L C 1.183 178.014 176.870 -0.065 0.000 1.179 66 L CA -1.093 53.724 54.840 -0.038 0.000 0.813 66 L CB 0.392 42.478 42.059 0.045 0.000 1.110 66 L HN 0.600 nan 8.230 nan 0.000 0.466 67 N N 0.683 119.352 118.700 -0.052 0.000 2.317 67 N HA -0.032 4.708 4.740 0.000 0.000 0.245 67 N C 0.846 176.341 175.510 -0.024 0.000 1.294 67 N CA -0.162 52.861 53.050 -0.046 0.000 0.924 67 N CB 0.607 39.065 38.487 -0.048 0.000 1.186 67 N HN 0.606 nan 8.380 nan 0.000 0.495 68 E N 0.151 120.341 120.200 -0.017 0.000 2.118 68 E HA -0.221 4.129 4.350 0.000 0.000 0.195 68 E C 0.089 176.696 176.600 0.010 0.000 0.992 68 E CA 1.267 57.665 56.400 -0.003 0.000 0.804 68 E CB 0.030 29.729 29.700 -0.002 0.000 0.741 68 E HN 0.564 nan 8.360 nan 0.000 0.458 69 D N -1.148 119.260 120.400 0.013 0.000 2.324 69 D HA 0.022 4.662 4.640 0.000 0.000 0.235 69 D C 1.134 177.470 176.300 0.059 0.000 1.095 69 D CA 0.777 54.802 54.000 0.041 0.000 0.871 69 D CB -0.005 40.823 40.800 0.046 0.000 0.906 69 D HN 0.334 nan 8.370 nan 0.000 0.522 70 G N -0.739 108.076 108.800 0.025 0.000 2.162 70 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 70 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 70 G C 0.382 175.288 174.900 0.009 0.000 0.976 70 G CA 0.577 45.688 45.100 0.017 0.000 0.655 70 G HN 0.683 nan 8.290 nan 0.000 0.533 71 T N -0.684 113.842 114.554 -0.047 0.000 2.902 71 T HA 0.582 4.932 4.350 0.000 0.000 0.280 71 T C 0.108 174.758 174.700 -0.083 0.000 0.992 71 T CA 0.236 62.238 62.100 -0.163 0.000 1.015 71 T CB 1.155 69.843 68.868 -0.300 0.000 1.044 71 T HN 0.594 nan 8.240 nan 0.000 0.520 72 N N 2.489 121.145 118.700 -0.073 0.000 2.785 72 N HA 0.341 5.081 4.740 0.000 0.000 0.224 72 N C -3.104 172.413 175.510 0.012 0.000 1.448 72 N CA -1.156 51.897 53.050 0.006 0.000 0.748 72 N CB 1.061 39.621 38.487 0.122 0.000 1.385 72 N HN 0.257 nan 8.380 nan 0.000 0.538 73 P HA 0.368 nan 4.420 nan 0.000 0.267 73 P C 0.081 177.384 177.300 0.005 0.000 1.209 73 P CA 0.319 63.393 63.100 -0.043 0.000 0.763 73 P CB 1.012 32.666 31.700 -0.077 0.000 0.816 74 G N 3.392 112.205 108.800 0.021 0.000 2.356 74 G HA2 0.430 4.391 3.960 0.000 0.000 0.294 74 G HA3 0.430 4.391 3.960 0.000 0.000 0.294 74 G C -3.362 171.519 174.900 -0.032 0.000 1.423 74 G CA -0.854 44.243 45.100 -0.005 0.000 0.806 74 G HN 0.232 nan 8.290 nan 0.000 0.527 75 P HA 0.546 nan 4.420 nan 0.000 0.282 75 P C -0.471 176.619 177.300 -0.351 0.000 1.287 75 P CA -0.582 62.369 63.100 -0.248 0.000 0.792 75 P CB 1.503 32.983 31.700 -0.368 0.000 1.163 76 I N 0.333 120.770 120.570 -0.222 0.000 2.304 76 I HA 0.241 4.411 4.170 0.000 0.000 0.291 76 I C 0.083 176.120 176.117 -0.133 0.000 1.018 76 I CA -0.602 60.612 61.300 -0.144 0.000 1.260 76 I CB 0.073 38.027 38.000 -0.077 0.000 1.390 76 I HN 0.142 nan 8.210 nan 0.000 0.475 77 F N 6.740 126.768 119.950 0.130 0.000 2.404 77 F HA 0.329 4.856 4.527 0.000 0.000 0.358 77 F C 0.383 176.246 175.800 0.106 0.000 1.120 77 F CA -0.810 57.253 58.000 0.105 0.000 1.144 77 F CB 0.706 39.762 39.000 0.094 0.000 1.133 77 F HN 0.200 nan 8.300 nan 0.000 0.495 78 I N 5.926 126.652 120.570 0.260 0.000 2.337 78 I HA 0.231 4.401 4.170 0.000 0.000 0.291 78 I C -2.318 173.831 176.117 0.053 0.000 1.046 78 I CA -2.812 58.569 61.300 0.135 0.000 1.324 78 I CB 0.496 38.548 38.000 0.086 0.000 1.409 78 I HN 0.226 nan 8.210 nan 0.000 0.494 79 P HA 0.113 nan 4.420 nan 0.000 0.269 79 P C -0.273 177.055 177.300 0.047 0.000 1.209 79 P CA -0.406 62.631 63.100 -0.105 0.000 0.776 79 P CB 0.425 31.780 31.700 -0.574 0.000 0.876 80 R N 2.476 123.047 120.500 0.119 0.000 2.502 80 R HA 0.212 4.552 4.340 0.000 0.000 0.292 80 R C 1.516 177.873 176.300 0.095 0.000 0.998 80 R CA 0.940 57.085 56.100 0.076 0.000 1.056 80 R CB -1.368 28.955 30.300 0.038 0.000 0.939 80 R HN 0.932 nan 8.270 nan 0.000 0.411 81 G N 1.188 110.040 108.800 0.085 0.000 2.184 81 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 81 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 81 G C 0.092 175.078 174.900 0.142 0.000 0.975 81 G CA 0.216 45.403 45.100 0.145 0.000 0.642 81 G HN 0.438 nan 8.290 nan 0.000 0.536 82 V N 1.450 121.384 119.914 0.034 0.000 2.481 82 V HA 0.550 4.670 4.120 0.000 0.000 0.286 82 V C 0.022 176.044 176.094 -0.120 0.000 1.042 82 V CA -0.796 61.429 62.300 -0.124 0.000 0.928 82 V CB 1.784 33.509 31.823 -0.164 0.000 0.986 82 V HN 0.175 nan 8.190 nan 0.000 0.462 83 K N 4.131 124.414 120.400 -0.195 0.000 2.281 83 K HA 0.474 4.794 4.320 0.000 0.000 0.272 83 K C -0.798 175.679 176.600 -0.205 0.000 1.048 83 K CA -0.410 55.780 56.287 -0.162 0.000 0.898 83 K CB 1.525 33.914 32.500 -0.185 0.000 1.128 83 K HN 0.393 nan 8.250 nan 0.000 0.460 84 V N 3.934 123.777 119.914 -0.119 0.000 2.439 84 V HA 0.222 4.342 4.120 0.000 0.000 0.282 84 V C 0.220 176.286 176.094 -0.046 0.000 1.039 84 V CA -0.668 61.551 62.300 -0.134 0.000 0.913 84 V CB 0.585 32.321 31.823 -0.145 0.000 0.983 84 V HN 0.646 nan 8.190 nan 0.000 0.460 85 H N 3.097 122.036 119.070 -0.218 0.000 2.457 85 H HA 0.504 5.060 4.556 0.000 0.000 0.335 85 H C -0.513 174.661 175.328 -0.257 0.000 1.115 85 H CA -0.830 55.061 56.048 -0.262 0.000 1.219 85 H CB 1.437 31.053 29.762 -0.244 0.000 1.471 85 H HN 0.910 nan 8.280 nan 0.000 0.491 86 H N -0.023 119.009 119.070 -0.063 0.000 2.463 86 H HA 0.434 4.990 4.556 0.000 0.000 0.332 86 H C -0.936 174.329 175.328 -0.105 0.000 1.127 86 H CA -0.989 54.989 56.048 -0.118 0.000 1.238 86 H CB 1.103 30.794 29.762 -0.118 0.000 1.478 86 H HN 0.564 nan 8.280 nan 0.000 0.499 87 E N 2.675 122.930 120.200 0.093 0.000 2.409 87 E HA 0.214 4.564 4.350 0.000 0.000 0.259 87 E C -1.096 175.510 176.600 0.010 0.000 0.932 87 E CA -0.720 55.707 56.400 0.044 0.000 0.809 87 E CB 1.858 31.565 29.700 0.012 0.000 1.341 87 E HN 0.519 nan 8.360 nan 0.000 0.405 88 I N 2.741 123.303 120.570 -0.014 0.000 2.529 88 I HA 0.118 4.288 4.170 0.000 0.000 0.284 88 I C -0.390 175.673 176.117 -0.090 0.000 1.082 88 I CA 0.599 61.861 61.300 -0.064 0.000 1.406 88 I CB 0.324 38.270 38.000 -0.091 0.000 1.405 88 I HN 0.472 nan 8.210 nan 0.000 0.548 89 E N 6.017 126.180 120.200 -0.062 0.000 2.412 89 E HA 0.351 4.701 4.350 0.000 0.000 0.279 89 E C -1.502 175.076 176.600 -0.036 0.000 0.984 89 E CA -0.980 55.392 56.400 -0.047 0.000 0.788 89 E CB 2.131 31.825 29.700 -0.010 0.000 1.277 89 E HN 0.539 nan 8.360 nan 0.000 0.455 90 L N 1.562 122.771 121.223 -0.022 0.000 2.305 90 L HA 0.666 5.006 4.340 0.000 0.000 0.281 90 L C -0.921 175.908 176.870 -0.067 0.000 1.085 90 L CA -0.287 54.503 54.840 -0.083 0.000 0.813 90 L CB 0.553 42.553 42.059 -0.097 0.000 1.157 90 L HN 0.709 nan 8.230 nan 0.000 0.436 91 A N 6.718 129.483 122.820 -0.093 0.000 2.318 91 A HA 0.648 4.968 4.320 0.000 0.000 0.324 91 A C -0.823 176.709 177.584 -0.086 0.000 1.170 91 A CA -0.678 51.326 52.037 -0.054 0.000 0.810 91 A CB 0.958 19.954 19.000 -0.007 0.000 1.198 91 A HN 0.761 nan 8.150 nan 0.000 0.484 92 L N 2.249 123.441 121.223 -0.051 0.000 2.325 92 L HA 0.455 4.795 4.340 0.000 0.000 0.279 92 L C -0.962 175.889 176.870 -0.031 0.000 1.054 92 L CA -0.668 54.144 54.840 -0.047 0.000 0.804 92 L CB 1.451 43.499 42.059 -0.018 0.000 1.200 92 L HN 0.547 nan 8.230 nan 0.000 0.436 93 I N 3.114 123.655 120.570 -0.048 0.000 2.388 93 I HA 0.184 4.354 4.170 0.000 0.000 0.281 93 I C 0.142 176.240 176.117 -0.031 0.000 1.046 93 I CA -0.280 60.998 61.300 -0.036 0.000 1.187 93 I CB 1.218 39.151 38.000 -0.112 0.000 1.351 93 I HN 0.154 nan 8.210 nan 0.000 0.472 94 V N 4.745 124.647 119.914 -0.020 0.000 2.788 94 V HA 0.062 4.182 4.120 0.000 0.000 0.307 94 V C 1.185 177.246 176.094 -0.055 0.000 1.069 94 V CA 0.607 62.885 62.300 -0.036 0.000 1.173 94 V CB 0.902 32.701 31.823 -0.040 0.000 0.925 94 V HN 0.931 nan 8.190 nan 0.000 0.492 95 S N 1.717 117.374 115.700 -0.072 0.000 2.730 95 S HA 0.349 4.819 4.470 0.000 0.000 0.244 95 S C -0.042 174.490 174.600 -0.113 0.000 1.022 95 S CA -0.510 57.638 58.200 -0.086 0.000 1.014 95 S CB -0.036 63.113 63.200 -0.085 0.000 0.963 95 S HN 0.925 nan 8.310 nan 0.000 0.540 96 K N -0.177 120.141 120.400 -0.138 0.000 2.615 96 K HA 0.365 4.685 4.320 0.000 0.000 0.291 96 K C -1.625 174.850 176.600 -0.210 0.000 1.017 96 K CA -0.952 55.225 56.287 -0.184 0.000 0.882 96 K CB 0.312 32.773 32.500 -0.065 0.000 1.522 96 K HN 0.055 nan 8.250 nan 0.000 0.412 97 H N 1.111 120.177 119.070 -0.006 0.000 2.848 97 H HA 0.236 4.792 4.556 0.000 0.000 0.317 97 H C -0.546 174.776 175.328 -0.010 0.000 1.046 97 H CA 0.124 56.167 56.048 -0.009 0.000 1.470 97 H CB 0.511 30.268 29.762 -0.009 0.000 1.483 97 H HN 0.289 nan 8.280 nan 0.000 0.548 98 L N 2.955 124.228 121.223 0.084 0.000 2.388 98 L HA 0.218 4.558 4.340 0.000 0.000 0.267 98 L C 0.012 176.895 176.870 0.022 0.000 0.995 98 L CA -0.289 54.574 54.840 0.039 0.000 0.864 98 L CB 1.579 43.643 42.059 0.008 0.000 1.216 98 L HN 0.393 nan 8.230 nan 0.000 0.430 99 S N 3.296 119.007 115.700 0.019 0.000 2.707 99 S HA 0.403 4.873 4.470 0.000 0.000 0.303 99 S C -0.004 174.588 174.600 -0.014 0.000 1.132 99 S CA -0.502 57.695 58.200 -0.005 0.000 1.046 99 S CB 0.585 63.783 63.200 -0.003 0.000 1.004 99 S HN 0.718 nan 8.310 nan 0.000 0.483 100 N N 1.643 120.324 118.700 -0.031 0.000 2.738 100 N HA -0.126 4.614 4.740 0.000 0.000 0.249 100 N C -0.347 175.156 175.510 -0.011 0.000 1.047 100 N CA 0.700 53.733 53.050 -0.029 0.000 0.707 100 N CB -1.574 36.899 38.487 -0.025 0.000 0.937 100 N HN 0.413 nan 8.380 nan 0.000 0.545 101 V N 0.747 120.658 119.914 -0.006 0.000 2.637 101 V HA 0.093 4.213 4.120 0.000 0.000 0.296 101 V C 2.101 178.208 176.094 0.022 0.000 1.046 101 V CA 0.673 62.981 62.300 0.013 0.000 1.066 101 V CB 1.400 33.236 31.823 0.022 0.000 0.968 101 V HN 0.566 nan 8.190 nan 0.000 0.483 102 T N 1.766 116.338 114.554 0.029 0.000 2.939 102 T HA 0.134 4.485 4.350 0.000 0.000 0.254 102 T C 0.489 175.222 174.700 0.055 0.000 1.041 102 T CA 0.477 62.600 62.100 0.038 0.000 1.142 102 T CB 0.121 69.008 68.868 0.031 0.000 0.874 102 T HN 0.739 nan 8.240 nan 0.000 0.452 106 P HA -0.209 nan 4.420 nan 0.000 0.218 106 P C 0.179 177.491 177.300 0.019 0.000 1.148 106 P CA 1.601 64.626 63.100 -0.125 0.000 0.822 106 P CB 0.337 31.942 31.700 -0.157 0.000 0.784 107 E N 0.431 120.634 120.200 0.004 0.000 2.208 107 E HA -0.123 4.227 4.350 0.000 0.000 0.193 107 E C 1.942 178.612 176.600 0.117 0.000 0.988 107 E CA 0.789 57.221 56.400 0.054 0.000 0.828 107 E CB -0.714 28.997 29.700 0.018 0.000 0.763 107 E HN 0.445 nan 8.360 nan 0.000 0.478 108 E N 0.346 120.599 120.200 0.088 0.000 2.268 108 E HA -0.107 4.243 4.350 0.000 0.000 0.195 108 E C 1.792 178.471 176.600 0.131 0.000 0.995 108 E CA 0.594 57.056 56.400 0.104 0.000 0.836 108 E CB 0.084 29.827 29.700 0.071 0.000 0.763 108 E HN 0.089 nan 8.360 nan 0.000 0.491 109 V N 0.717 120.722 119.914 0.152 0.000 2.332 109 V HA -0.296 3.824 4.120 0.000 0.000 0.248 109 V C 2.017 178.223 176.094 0.188 0.000 1.055 109 V CA 1.952 64.346 62.300 0.158 0.000 1.038 109 V CB -0.580 31.346 31.823 0.172 0.000 0.651 109 V HN 0.367 nan 8.190 nan 0.000 0.450 110 Y N 1.455 121.830 120.300 0.125 0.000 2.224 110 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 110 Y C 2.250 178.218 175.900 0.113 0.000 1.146 110 Y CA 1.916 60.119 58.100 0.171 0.000 1.182 110 Y CB -0.225 38.345 38.460 0.183 0.000 0.983 110 Y HN 0.331 nan 8.280 nan 0.000 0.524 111 D N -0.917 119.585 120.400 0.170 0.000 2.312 111 D HA -0.081 4.559 4.640 0.000 0.000 0.211 111 D C 1.675 177.968 176.300 -0.013 0.000 0.964 111 D CA 1.273 55.309 54.000 0.059 0.000 0.877 111 D CB 0.002 40.869 40.800 0.112 0.000 0.924 111 D HN 0.312 nan 8.370 nan 0.000 0.515 112 S N 0.035 115.739 115.700 0.005 0.000 2.540 112 S HA 0.185 4.655 4.470 0.000 0.000 0.218 112 S C 1.059 175.638 174.600 -0.035 0.000 0.977 112 S CA -0.374 57.821 58.200 -0.009 0.000 0.918 112 S CB 0.392 63.605 63.200 0.021 0.000 0.806 112 S HN 0.338 nan 8.310 nan 0.000 0.496 113 I N -1.706 118.827 120.570 -0.062 0.000 3.108 113 I HA 0.632 4.802 4.170 0.000 0.000 0.312 113 I C 0.618 176.657 176.117 -0.130 0.000 1.095 113 I CA -0.974 60.288 61.300 -0.064 0.000 1.000 113 I CB 2.025 40.023 38.000 -0.002 0.000 1.229 113 I HN -0.033 nan 8.210 nan 0.000 0.454 114 S N 0.384 116.017 115.700 -0.111 0.000 2.578 114 S HA 0.703 5.173 4.470 0.000 0.000 0.228 114 S C 0.499 175.007 174.600 -0.153 0.000 1.022 114 S CA 0.144 58.256 58.200 -0.148 0.000 0.967 114 S CB 0.233 63.368 63.200 -0.109 0.000 0.914 114 S HN 1.492 nan 8.310 nan 0.000 0.515 115 G N 0.071 108.822 108.800 -0.082 0.000 2.315 115 G HA2 0.446 4.406 3.960 0.000 0.000 0.294 115 G HA3 0.446 4.406 3.960 0.000 0.000 0.294 115 G C -1.890 173.020 174.900 0.016 0.000 1.300 115 G CA -0.158 44.931 45.100 -0.017 0.000 0.843 115 G HN 0.478 nan 8.290 nan 0.000 0.527 116 V N -0.554 119.369 119.914 0.015 0.000 3.074 116 V HA 0.997 5.117 4.120 0.000 0.000 0.314 116 V C 0.397 176.363 176.094 -0.213 0.000 1.117 116 V CA 0.022 62.236 62.300 -0.143 0.000 1.014 116 V CB 1.608 33.237 31.823 -0.323 0.000 1.057 116 V HN 2.143 nan 8.190 nan 0.000 0.438 117 A N 1.453 124.144 122.820 -0.214 0.000 2.593 117 A HA 0.896 5.217 4.320 0.000 0.000 0.290 117 A C -1.973 175.548 177.584 -0.105 0.000 1.126 117 A CA -0.563 51.382 52.037 -0.154 0.000 0.695 117 A CB 1.725 20.654 19.000 -0.119 0.000 1.290 117 A HN 0.890 nan 8.150 nan 0.000 0.414 118 L N 0.899 122.099 121.223 -0.038 0.000 2.287 118 L HA 0.845 5.185 4.340 0.000 0.000 0.287 118 L C 0.044 176.936 176.870 0.036 0.000 1.022 118 L CA 0.117 54.945 54.840 -0.020 0.000 0.814 118 L CB 0.980 43.035 42.059 -0.008 0.000 1.217 118 L HN 1.271 nan 8.230 nan 0.000 0.420 119 A N 5.292 128.119 122.820 0.013 0.000 2.469 119 A HA 0.770 5.090 4.320 0.000 0.000 0.299 119 A C -1.586 175.986 177.584 -0.021 0.000 1.098 119 A CA -0.625 51.423 52.037 0.019 0.000 0.737 119 A CB 1.344 20.367 19.000 0.038 0.000 1.312 119 A HN 0.678 nan 8.150 nan 0.000 0.414 120 L N 1.532 122.717 121.223 -0.062 0.000 2.298 120 L HA 0.329 4.669 4.340 0.000 0.000 0.284 120 L C -0.822 176.013 176.870 -0.058 0.000 1.013 120 L CA -0.553 54.233 54.840 -0.090 0.000 0.824 120 L CB 1.580 43.523 42.059 -0.193 0.000 1.221 120 L HN 0.833 nan 8.230 nan 0.000 0.418 121 D N 5.256 125.653 120.400 -0.006 0.000 2.494 121 D HA 0.233 4.873 4.640 0.000 0.000 0.217 121 D C -0.271 176.019 176.300 -0.017 0.000 1.153 121 D CA -0.186 53.847 54.000 0.055 0.000 0.954 121 D CB 0.286 41.178 40.800 0.153 0.000 1.034 121 D HN 0.260 nan 8.370 nan 0.000 0.518 122 L N 2.678 123.814 121.223 -0.145 0.000 2.397 122 L HA 0.342 4.682 4.340 0.000 0.000 0.271 122 L C 0.423 177.092 176.870 -0.335 0.000 1.148 122 L CA -0.061 54.538 54.840 -0.401 0.000 0.825 122 L CB 1.171 42.704 42.059 -0.876 0.000 1.117 122 L HN 0.297 nan 8.230 nan 0.000 0.456 123 T N 1.487 115.872 114.554 -0.281 0.000 2.886 123 T HA 0.450 4.800 4.350 0.000 0.000 0.292 123 T C -0.151 174.530 174.700 -0.033 0.000 1.012 123 T CA -0.551 61.512 62.100 -0.061 0.000 0.982 123 T CB 1.860 70.666 68.868 -0.103 0.000 1.018 123 T HN 0.626 nan 8.240 nan 0.000 0.451 124 A N 2.564 125.503 122.820 0.198 0.000 2.807 124 A HA 0.564 4.884 4.320 0.000 0.000 0.307 124 A C 1.814 179.277 177.584 -0.202 0.000 1.532 124 A CA -0.074 52.002 52.037 0.065 0.000 1.215 124 A CB -0.537 18.603 19.000 0.232 0.000 1.127 124 A HN 1.047 nan 8.150 nan 0.000 0.543 125 R N 2.808 123.092 120.500 -0.361 0.000 2.115 125 R HA -0.284 4.056 4.340 0.000 0.000 0.239 125 R C 1.711 177.770 176.300 -0.402 0.000 1.133 125 R CA 2.464 58.273 56.100 -0.486 0.000 0.935 125 R CB -1.611 28.163 30.300 -0.876 0.000 0.853 125 R HN 0.944 nan 8.270 nan 0.000 0.433 126 N N 0.860 119.307 118.700 -0.422 0.000 2.166 126 N HA -0.099 4.642 4.740 0.000 0.000 0.186 126 N C 1.774 176.997 175.510 -0.480 0.000 1.019 126 N CA 2.060 54.860 53.050 -0.417 0.000 0.856 126 N CB -0.881 37.325 38.487 -0.468 0.000 0.993 126 N HN 0.339 nan 8.380 nan 0.000 0.426 127 V N 1.077 120.644 119.914 -0.579 0.000 2.515 127 V HA -0.176 3.944 4.120 0.000 0.000 0.250 127 V C 2.796 178.788 176.094 -0.171 0.000 1.058 127 V CA 1.725 63.833 62.300 -0.320 0.000 1.064 127 V CB -0.848 30.909 31.823 -0.110 0.000 0.675 127 V HN 0.409 nan 8.190 nan 0.000 0.461 128 Q N -0.166 119.468 119.800 -0.277 0.000 2.083 128 Q HA -0.218 4.122 4.340 0.000 0.000 0.198 128 Q C 1.932 177.737 176.000 -0.327 0.000 0.969 128 Q CA 1.696 57.260 55.803 -0.399 0.000 0.838 128 Q CB -0.088 28.309 28.738 -0.569 0.000 0.900 128 Q HN 0.581 nan 8.270 nan 0.000 0.436 129 D N 0.593 120.845 120.400 -0.247 0.000 2.149 129 D HA -0.210 4.430 4.640 0.000 0.000 0.198 129 D C 1.621 177.877 176.300 -0.073 0.000 0.990 129 D CA 1.330 55.237 54.000 -0.154 0.000 0.839 129 D CB -0.089 40.641 40.800 -0.117 0.000 0.948 129 D HN 0.507 nan 8.370 nan 0.000 0.460 130 E N 0.578 120.761 120.200 -0.029 0.000 2.072 130 E HA -0.119 4.231 4.350 0.000 0.000 0.191 130 E C 2.016 178.633 176.600 0.028 0.000 0.985 130 E CA 0.947 57.375 56.400 0.046 0.000 0.801 130 E CB 0.039 29.835 29.700 0.160 0.000 0.750 130 E HN 0.138 nan 8.360 nan 0.000 0.452 131 A N 1.435 124.253 122.820 -0.003 0.000 1.902 131 A HA -0.205 4.115 4.320 0.000 0.000 0.217 131 A C 2.062 179.681 177.584 0.058 0.000 1.181 131 A CA 1.733 53.789 52.037 0.031 0.000 0.623 131 A CB -0.392 18.620 19.000 0.020 0.000 0.818 131 A HN 0.175 nan 8.150 nan 0.000 0.443 132 K N -0.115 120.291 120.400 0.010 0.000 2.009 132 K HA -0.145 4.175 4.320 0.000 0.000 0.210 132 K C 1.694 178.320 176.600 0.044 0.000 1.049 132 K CA 1.785 58.107 56.287 0.058 0.000 0.929 132 K CB -0.204 32.289 32.500 -0.011 0.000 0.714 132 K HN 0.370 nan 8.250 nan 0.000 0.440 133 K N 0.687 121.099 120.400 0.020 0.000 2.555 133 K HA -0.053 4.267 4.320 0.000 0.000 0.193 133 K C 0.862 177.479 176.600 0.027 0.000 1.032 133 K CA 0.744 57.044 56.287 0.021 0.000 1.004 133 K CB 0.206 32.715 32.500 0.014 0.000 0.804 133 K HN 0.057 nan 8.250 nan 0.000 0.496 134 K N -0.941 119.481 120.400 0.037 0.000 2.483 134 K HA 0.108 4.429 4.320 0.000 0.000 0.206 134 K C 0.304 176.928 176.600 0.041 0.000 1.086 134 K CA 0.173 56.481 56.287 0.035 0.000 1.052 134 K CB 1.608 34.130 32.500 0.037 0.000 0.904 134 K HN 0.161 nan 8.250 nan 0.000 0.557 135 G N 2.220 111.051 108.800 0.052 0.000 2.305 135 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 135 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 135 G C -0.067 174.868 174.900 0.059 0.000 1.036 135 G CA 0.441 45.573 45.100 0.053 0.000 0.887 135 G HN 0.154 nan 8.290 nan 0.000 0.505 136 L N 0.044 121.318 121.223 0.085 0.000 2.331 136 L HA 0.589 4.929 4.340 0.000 0.000 0.268 136 L C -1.336 175.621 176.870 0.145 0.000 1.015 136 L CA -2.448 52.444 54.840 0.086 0.000 0.807 136 L CB 1.260 43.361 42.059 0.070 0.000 1.293 136 L HN -0.033 nan 8.230 nan 0.000 0.451 137 P HA -0.043 nan 4.420 nan 0.000 0.272 137 P C -0.496 176.975 177.300 0.284 0.000 1.223 137 P CA -0.159 63.033 63.100 0.152 0.000 0.784 137 P CB 0.569 32.312 31.700 0.070 0.000 0.923 138 W N 0.685 121.950 121.300 -0.058 0.000 3.139 138 W HA 0.020 4.680 4.660 0.000 0.000 0.260 138 W C 2.116 178.578 176.519 -0.095 0.000 1.312 138 W CA 0.372 57.658 57.345 -0.098 0.000 1.606 138 W CB -1.803 27.559 29.460 -0.164 0.000 1.118 138 W HN 0.277 nan 8.180 nan 0.000 0.675 139 T N 1.372 116.014 114.554 0.148 0.000 2.620 139 T HA -0.255 4.095 4.350 0.000 0.000 0.267 139 T C 1.806 176.459 174.700 -0.078 0.000 1.044 139 T CA 2.021 64.149 62.100 0.046 0.000 1.161 139 T CB -0.284 68.590 68.868 0.010 0.000 0.862 139 T HN -0.110 nan 8.240 nan 0.000 0.438 140 I N 1.762 122.239 120.570 -0.155 0.000 2.179 140 I HA -0.127 4.043 4.170 0.000 0.000 0.242 140 I C 2.860 178.732 176.117 -0.408 0.000 1.088 140 I CA 1.786 62.843 61.300 -0.405 0.000 1.357 140 I CB -1.654 36.120 38.000 -0.376 0.000 1.051 140 I HN 0.378 nan 8.210 nan 0.000 0.409 141 S N 0.332 115.955 115.700 -0.128 0.000 2.442 141 S HA -0.137 4.333 4.470 0.000 0.000 0.236 141 S C 1.774 176.459 174.600 0.142 0.000 1.007 141 S CA 0.903 59.118 58.200 0.026 0.000 0.965 141 S CB -0.109 63.027 63.200 -0.106 0.000 0.773 141 S HN 0.301 nan 8.310 nan 0.000 0.504 142 K N 0.436 120.877 120.400 0.069 0.000 2.354 142 K HA 0.286 4.606 4.320 0.000 0.000 0.194 142 K C 1.530 178.260 176.600 0.218 0.000 1.038 142 K CA 0.761 57.156 56.287 0.179 0.000 1.052 142 K CB 0.248 32.800 32.500 0.086 0.000 0.861 142 K HN 0.483 nan 8.250 nan 0.000 0.535 143 G N 0.019 108.811 108.800 -0.013 0.000 3.453 143 G HA2 0.132 4.092 3.960 0.000 0.000 0.263 143 G HA3 0.132 4.092 3.960 0.000 0.000 0.263 143 G C 0.060 174.783 174.900 -0.295 0.000 1.060 143 G CA -0.402 44.639 45.100 -0.098 0.000 0.793 143 G HN -0.027 nan 8.290 nan 0.000 0.532 144 F N 1.771 121.320 119.950 -0.668 0.000 2.626 144 F HA 0.067 4.594 4.527 0.000 0.000 0.354 144 F C 0.879 176.386 175.800 -0.488 0.000 1.168 144 F CA -0.318 57.172 58.000 -0.851 0.000 1.368 144 F CB 0.591 38.618 39.000 -1.621 0.000 1.092 144 F HN 0.024 nan 8.300 nan 0.000 0.612 145 D N 0.932 121.299 120.400 -0.055 0.000 2.478 145 D HA 0.009 4.649 4.640 0.000 0.000 0.234 145 D C 1.148 177.578 176.300 0.216 0.000 1.154 145 D CA 1.545 55.567 54.000 0.037 0.000 0.874 145 D CB 0.328 41.210 40.800 0.137 0.000 1.198 145 D HN 0.782 nan 8.370 nan 0.000 0.455 146 T N -1.746 112.930 114.554 0.204 0.000 6.387 146 T HA -0.267 4.083 4.350 0.000 0.000 0.290 146 T C 0.372 175.255 174.700 0.305 0.000 1.901 146 T CA 0.590 62.828 62.100 0.230 0.000 3.035 146 T CB -2.132 66.867 68.868 0.219 0.000 1.917 146 T HN 0.207 nan 8.240 nan 0.000 1.121 150 I N 0.651 121.319 120.570 0.163 0.000 2.913 150 I HA 0.657 4.827 4.170 0.000 0.000 0.302 150 I C -0.081 176.281 176.117 0.409 0.000 1.246 150 I CA -0.397 61.050 61.300 0.246 0.000 1.010 150 I CB 2.223 40.348 38.000 0.207 0.000 1.259 150 I HN 0.627 nan 8.210 nan 0.000 0.434 151 S N 5.042 120.931 115.700 0.314 0.000 2.671 151 S HA 0.799 5.269 4.470 0.000 0.000 0.272 151 S C 0.161 174.840 174.600 0.132 0.000 1.174 151 S CA -0.222 58.142 58.200 0.273 0.000 1.004 151 S CB 1.334 64.612 63.200 0.129 0.000 1.077 151 S HN 0.854 nan 8.310 nan 0.000 0.553 152 A N 0.107 122.775 122.820 -0.252 0.000 2.287 152 A HA 0.561 4.881 4.320 0.000 0.000 0.273 152 A C 0.182 177.608 177.584 -0.263 0.000 1.091 152 A CA -0.814 50.805 52.037 -0.697 0.000 0.817 152 A CB -0.203 18.275 19.000 -0.870 0.000 1.069 152 A HN 0.913 nan 8.150 nan 0.000 0.492 153 I N 0.661 121.058 120.570 -0.289 0.000 2.720 153 I HA 0.354 4.525 4.170 0.000 0.000 0.287 153 I C -0.778 175.204 176.117 -0.224 0.000 1.090 153 I CA -0.219 60.822 61.300 -0.432 0.000 1.384 153 I CB 1.085 38.672 38.000 -0.688 0.000 1.420 153 I HN 0.274 nan 8.210 nan 0.000 0.575 154 V N 6.794 126.610 119.914 -0.162 0.000 2.313 154 V HA 0.234 4.354 4.120 0.000 0.000 0.278 154 V C 0.201 176.268 176.094 -0.044 0.000 1.017 154 V CA -0.509 61.768 62.300 -0.038 0.000 0.823 154 V CB 0.919 32.785 31.823 0.072 0.000 1.010 154 V HN 0.814 nan 8.190 nan 0.000 0.443 155 S N 4.213 119.846 115.700 -0.113 0.000 2.568 155 S HA 0.057 4.527 4.470 0.000 0.000 0.282 155 S C 1.553 175.909 174.600 -0.407 0.000 1.338 155 S CA -0.332 57.752 58.200 -0.193 0.000 1.045 155 S CB 0.457 63.565 63.200 -0.154 0.000 0.873 155 S HN 0.908 nan 8.310 nan 0.000 0.516 156 R N 1.573 121.729 120.500 -0.574 0.000 2.200 156 R HA -0.131 4.209 4.340 0.000 0.000 0.234 156 R C 0.890 176.688 176.300 -0.837 0.000 1.127 156 R CA 1.415 56.773 56.100 -1.236 0.000 0.989 156 R CB -0.304 29.543 30.300 -0.756 0.000 0.869 156 R HN 0.439 nan 8.270 nan 0.000 0.459 157 E N 1.722 121.691 120.200 -0.384 0.000 2.118 157 E HA -0.127 4.223 4.350 0.000 0.000 0.195 157 E C 1.544 178.067 176.600 -0.129 0.000 0.992 157 E CA 1.456 57.759 56.400 -0.161 0.000 0.804 157 E CB -0.061 29.580 29.700 -0.098 0.000 0.741 157 E HN 0.409 nan 8.360 nan 0.000 0.458 158 K N -0.347 119.954 120.400 -0.165 0.000 2.442 158 K HA -0.086 4.234 4.320 0.000 0.000 0.198 158 K C 0.416 177.112 176.600 0.160 0.000 1.044 158 K CA 0.922 57.210 56.287 0.002 0.000 0.948 158 K CB -0.016 32.509 32.500 0.042 0.000 0.762 158 K HN 0.284 nan 8.250 nan 0.000 0.472 159 F N -2.501 117.575 119.950 0.210 0.000 2.815 159 F HA 0.300 4.827 4.527 0.000 0.000 0.323 159 F C 1.057 177.029 175.800 0.286 0.000 1.151 159 F CA -0.731 57.428 58.000 0.266 0.000 1.191 159 F CB -0.578 38.566 39.000 0.240 0.000 1.069 159 F HN -0.174 nan 8.300 nan 0.000 0.514 160 S N -0.019 115.807 115.700 0.211 0.000 2.442 160 S HA -0.193 4.277 4.470 0.000 0.000 0.236 160 S C 1.804 176.364 174.600 -0.067 0.000 1.007 160 S CA 1.242 59.487 58.200 0.076 0.000 0.965 160 S CB -1.028 62.212 63.200 0.068 0.000 0.773 160 S HN 0.536 nan 8.310 nan 0.000 0.504 161 S N -0.338 115.346 115.700 -0.026 0.000 2.607 161 S HA 0.125 4.595 4.470 0.000 0.000 0.224 161 S C 0.434 174.727 174.600 -0.512 0.000 0.969 161 S CA -0.227 57.804 58.200 -0.281 0.000 0.927 161 S CB -0.722 62.267 63.200 -0.351 0.000 0.772 161 S HN 0.663 nan 8.310 nan 0.000 0.533 162 Y N 0.945 121.224 120.300 -0.035 0.000 2.720 162 Y HA 0.462 5.012 4.550 0.000 0.000 0.268 162 Y C 1.671 177.517 175.900 -0.090 0.000 1.142 162 Y CA -1.119 56.943 58.100 -0.063 0.000 1.193 162 Y CB 0.216 38.631 38.460 -0.075 0.000 1.176 162 Y HN 0.158 nan 8.280 nan 0.000 0.542 163 K N 0.849 121.168 120.400 -0.135 0.000 2.147 163 K HA -0.158 4.162 4.320 0.000 0.000 0.205 163 K C 1.751 178.301 176.600 -0.084 0.000 1.049 163 K CA 1.778 57.915 56.287 -0.250 0.000 0.936 163 K CB 0.005 32.100 32.500 -0.676 0.000 0.722 163 K HN 0.411 nan 8.250 nan 0.000 0.446 164 S N -0.331 115.317 115.700 -0.086 0.000 2.650 164 S HA -0.001 4.469 4.470 0.000 0.000 0.219 164 S C 0.653 175.239 174.600 -0.023 0.000 0.960 164 S CA 0.455 58.624 58.200 -0.053 0.000 0.925 164 S CB 0.011 63.168 63.200 -0.071 0.000 0.775 164 S HN 0.420 nan 8.310 nan 0.000 0.525 165 N N 0.042 118.744 118.700 0.002 0.000 2.228 165 N HA 0.132 4.873 4.740 0.000 0.000 0.237 165 N C 0.667 176.159 175.510 -0.029 0.000 1.382 165 N CA 0.168 53.219 53.050 0.003 0.000 0.787 165 N CB -0.023 38.480 38.487 0.026 0.000 1.320 165 N HN 0.282 nan 8.380 nan 0.000 0.507 166 L N -0.919 120.290 121.223 -0.023 0.000 2.362 166 L HA 0.170 4.510 4.340 0.000 0.000 0.219 166 L C 2.001 178.815 176.870 -0.094 0.000 1.134 166 L CA 1.610 56.374 54.840 -0.126 0.000 0.807 166 L CB -0.925 41.118 42.059 -0.026 0.000 0.927 166 L HN 0.129 nan 8.230 nan 0.000 0.447 167 Q N 0.529 120.324 119.800 -0.009 0.000 2.226 167 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 167 Q C 1.118 177.104 176.000 -0.023 0.000 0.975 167 Q CA 1.965 57.781 55.803 0.021 0.000 0.866 167 Q CB -0.196 28.568 28.738 0.043 0.000 0.915 167 Q HN 0.712 nan 8.270 nan 0.000 0.440 168 D N -0.892 119.459 120.400 -0.081 0.000 2.433 168 D HA 0.084 4.724 4.640 0.000 0.000 0.211 168 D C 1.389 177.582 176.300 -0.178 0.000 1.114 168 D CA 0.249 54.193 54.000 -0.093 0.000 0.837 168 D CB 0.214 40.976 40.800 -0.063 0.000 0.984 168 D HN 0.565 nan 8.370 nan 0.000 0.505 169 I N -3.032 117.316 120.570 -0.370 0.000 3.059 169 I HA 0.156 4.326 4.170 0.000 0.000 0.270 169 I C 0.192 175.958 176.117 -0.585 0.000 1.238 169 I CA 0.206 61.168 61.300 -0.564 0.000 1.478 169 I CB -0.183 37.294 38.000 -0.871 0.000 1.097 169 I HN -0.332 nan 8.210 nan 0.000 0.455 170 F N 1.894 121.765 119.950 -0.132 0.000 2.399 170 F HA 0.629 5.156 4.527 0.000 0.000 0.328 170 F C 0.537 176.307 175.800 -0.051 0.000 1.084 170 F CA -0.769 57.169 58.000 -0.105 0.000 1.053 170 F CB 1.054 39.988 39.000 -0.109 0.000 1.209 170 F HN -0.091 nan 8.300 nan 0.000 0.502 171 R N 1.362 121.972 120.500 0.182 0.000 2.566 171 R HA 0.646 4.986 4.340 0.000 0.000 0.271 171 R C -2.090 174.245 176.300 0.059 0.000 1.071 171 R CA -0.745 55.412 56.100 0.095 0.000 0.915 171 R CB 2.032 32.358 30.300 0.044 0.000 1.228 171 R HN 0.602 nan 8.270 nan 0.000 0.449 172 V N 0.431 120.360 119.914 0.025 0.000 2.628 172 V HA 0.713 4.833 4.120 0.000 0.000 0.306 172 V C -0.976 175.083 176.094 -0.058 0.000 1.045 172 V CA -0.803 61.480 62.300 -0.027 0.000 0.905 172 V CB 1.896 33.689 31.823 -0.050 0.000 0.997 172 V HN 0.730 nan 8.190 nan 0.000 0.436 173 K N 2.995 123.345 120.400 -0.083 0.000 2.469 173 K HA 0.755 5.075 4.320 0.000 0.000 0.254 173 K C -1.662 174.849 176.600 -0.149 0.000 0.939 173 K CA -0.438 55.788 56.287 -0.102 0.000 0.812 173 K CB 2.294 34.739 32.500 -0.092 0.000 1.301 173 K HN 0.885 nan 8.250 nan 0.000 0.433 174 C N 1.127 120.337 119.300 -0.150 0.000 2.609 174 C HA 0.687 5.148 4.460 0.000 0.000 0.313 174 C C -0.978 173.901 174.990 -0.185 0.000 1.175 174 C CA -0.091 58.802 59.018 -0.208 0.000 1.434 174 C CB 1.184 28.756 27.740 -0.280 0.000 2.005 174 C HN 0.844 nan 8.230 nan 0.000 0.471 175 S N 2.821 118.427 115.700 -0.157 0.000 2.541 175 S HA 0.745 5.215 4.470 0.000 0.000 0.280 175 S C -1.275 173.288 174.600 -0.061 0.000 1.112 175 S CA -0.536 57.621 58.200 -0.071 0.000 0.925 175 S CB 1.886 65.106 63.200 0.033 0.000 1.067 175 S HN 0.709 nan 8.310 nan 0.000 0.479 176 V N 3.563 123.450 119.914 -0.045 0.000 2.444 176 V HA 0.448 4.568 4.120 0.000 0.000 0.294 176 V C -0.271 175.829 176.094 0.009 0.000 1.022 176 V CA -0.951 61.337 62.300 -0.019 0.000 0.850 176 V CB 1.190 33.008 31.823 -0.008 0.000 0.992 176 V HN 0.995 nan 8.190 nan 0.000 0.426 177 N N 4.113 122.821 118.700 0.015 0.000 2.727 177 N HA -0.227 4.513 4.740 0.000 0.000 0.249 177 N C 1.179 176.694 175.510 0.008 0.000 1.048 177 N CA 1.551 54.608 53.050 0.011 0.000 0.714 177 N CB -1.129 37.366 38.487 0.012 0.000 0.959 177 N HN 1.547 nan 8.380 nan 0.000 0.544 178 G N -1.226 107.582 108.800 0.012 0.000 2.241 178 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 178 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 178 G C -0.096 174.815 174.900 0.017 0.000 0.998 178 G CA 0.461 45.568 45.100 0.011 0.000 0.621 178 G HN 0.523 nan 8.290 nan 0.000 0.519 179 Q N 0.227 120.035 119.800 0.014 0.000 2.279 179 Q HA 0.617 4.957 4.340 0.000 0.000 0.256 179 Q C -0.090 175.914 176.000 0.006 0.000 0.937 179 Q CA -0.757 55.053 55.803 0.011 0.000 0.933 179 Q CB 2.012 30.757 28.738 0.011 0.000 1.189 179 Q HN 0.354 nan 8.270 nan 0.000 0.417 180 L N 2.977 124.203 121.223 0.005 0.000 2.367 180 L HA 0.125 4.465 4.340 0.000 0.000 0.275 180 L C 0.394 177.259 176.870 -0.008 0.000 1.129 180 L CA 0.950 55.786 54.840 -0.006 0.000 0.839 180 L CB 0.441 42.498 42.059 -0.002 0.000 1.133 180 L HN 0.655 nan 8.230 nan 0.000 0.453 181 R N 2.140 122.628 120.500 -0.019 0.000 2.350 181 R HA 0.264 4.604 4.340 0.000 0.000 0.199 181 R C -0.361 175.941 176.300 0.004 0.000 0.876 181 R CA -0.110 55.997 56.100 0.012 0.000 1.062 181 R CB 0.520 30.867 30.300 0.078 0.000 1.263 181 R HN 0.631 nan 8.270 nan 0.000 0.641 182 Q N 0.817 120.604 119.800 -0.023 0.000 2.353 182 Q HA 0.295 4.635 4.340 0.000 0.000 0.268 182 Q C -1.606 174.359 176.000 -0.059 0.000 1.045 182 Q CA -0.545 55.232 55.803 -0.043 0.000 0.811 182 Q CB 2.609 31.319 28.738 -0.047 0.000 1.305 182 Q HN -0.146 nan 8.270 nan 0.000 0.447 183 D N 1.249 121.616 120.400 -0.054 0.000 2.474 183 D HA 0.362 5.002 4.640 0.000 0.000 0.234 183 D C -1.377 174.910 176.300 -0.023 0.000 1.323 183 D CA -0.036 53.941 54.000 -0.039 0.000 0.915 183 D CB 0.708 41.492 40.800 -0.026 0.000 1.487 183 D HN 0.687 nan 8.370 nan 0.000 0.524 184 G N 0.131 108.921 108.800 -0.017 0.000 2.660 184 G HA2 0.690 4.650 3.960 0.000 0.000 0.294 184 G HA3 0.690 4.650 3.960 0.000 0.000 0.294 184 G C -0.222 174.737 174.900 0.098 0.000 1.369 184 G CA -0.509 44.615 45.100 0.041 0.000 0.912 184 G HN 0.369 nan 8.290 nan 0.000 0.479 185 G N -1.288 107.589 108.800 0.128 0.000 2.488 185 G HA2 0.468 4.428 3.960 0.000 0.000 0.318 185 G HA3 0.468 4.428 3.960 0.000 0.000 0.318 185 G C 1.103 176.124 174.900 0.201 0.000 1.188 185 G CA 0.494 45.673 45.100 0.132 0.000 0.944 185 G HN 1.089 nan 8.290 nan 0.000 0.495 186 T N -1.672 112.976 114.554 0.157 0.000 3.163 186 T HA -0.120 4.231 4.350 0.000 0.000 0.260 186 T C 1.556 176.225 174.700 -0.051 0.000 1.156 186 T CA 1.074 63.225 62.100 0.086 0.000 1.072 186 T CB -0.276 68.679 68.868 0.145 0.000 0.937 186 T HN 0.520 nan 8.240 nan 0.000 0.528 187 N N 0.957 119.642 118.700 -0.024 0.000 2.461 187 N HA 0.117 4.858 4.740 0.000 0.000 0.188 187 N C 0.439 175.901 175.510 -0.080 0.000 1.134 187 N CA 0.062 53.081 53.050 -0.052 0.000 0.878 187 N CB -0.436 38.033 38.487 -0.030 0.000 0.972 187 N HN 0.435 nan 8.380 nan 0.000 0.456 191 H N 3.016 121.991 119.070 -0.158 0.000 2.685 191 H HA 0.336 4.892 4.556 0.000 0.000 0.307 191 H C -2.349 172.879 175.328 -0.167 0.000 1.017 191 H CA -1.637 54.322 56.048 -0.149 0.000 1.237 191 H CB 1.094 30.780 29.762 -0.126 0.000 1.409 191 H HN -0.047 nan 8.280 nan 0.000 0.488 192 P HA -0.121 nan 4.420 nan 0.000 0.267 192 P C 0.746 177.962 177.300 -0.141 0.000 1.201 192 P CA -0.350 62.672 63.100 -0.131 0.000 0.775 192 P CB 1.330 32.951 31.700 -0.132 0.000 0.854 193 L N 2.191 123.396 121.223 -0.029 0.000 2.021 193 L HA -0.236 4.104 4.340 0.000 0.000 0.215 193 L C 2.794 179.675 176.870 0.020 0.000 1.074 193 L CA 2.150 57.002 54.840 0.020 0.000 0.760 193 L CB -2.016 40.092 42.059 0.081 0.000 0.889 193 L HN 0.628 nan 8.230 nan 0.000 0.433 194 H N -1.517 117.583 119.070 0.049 0.000 2.456 194 H HA -0.159 4.397 4.556 0.000 0.000 0.296 194 H C 2.044 177.406 175.328 0.057 0.000 1.079 194 H CA 1.583 57.662 56.048 0.050 0.000 1.322 194 H CB -0.081 29.708 29.762 0.045 0.000 1.388 194 H HN 0.260 nan 8.280 nan 0.000 0.538 195 K N 0.721 120.840 120.400 -0.469 0.000 2.186 195 K HA 0.158 4.478 4.320 0.000 0.000 0.202 195 K C 2.447 179.032 176.600 -0.024 0.000 1.052 195 K CA 0.522 56.673 56.287 -0.226 0.000 0.965 195 K CB 0.117 32.452 32.500 -0.276 0.000 0.746 195 K HN 0.228 nan 8.250 nan 0.000 0.457 196 I N 0.556 121.117 120.570 -0.014 0.000 2.142 196 I HA -0.311 3.859 4.170 0.000 0.000 0.240 196 I C 1.929 178.068 176.117 0.037 0.000 1.078 196 I CA 1.262 62.602 61.300 0.067 0.000 1.343 196 I CB -0.297 37.740 38.000 0.062 0.000 1.046 196 I HN 0.115 nan 8.210 nan 0.000 0.405 197 L N 0.134 121.369 121.223 0.019 0.000 2.017 197 L HA -0.245 4.095 4.340 0.000 0.000 0.208 197 L C 2.775 179.642 176.870 -0.006 0.000 1.073 197 L CA 1.359 56.200 54.840 0.001 0.000 0.745 197 L CB -0.794 41.280 42.059 0.026 0.000 0.894 197 L HN 0.386 nan 8.230 nan 0.000 0.432 198 Q N -0.048 119.772 119.800 0.033 0.000 2.061 198 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 198 Q C 2.210 178.227 176.000 0.028 0.000 0.984 198 Q CA 2.224 58.052 55.803 0.042 0.000 0.846 198 Q CB -0.257 28.532 28.738 0.083 0.000 0.902 198 Q HN 0.537 nan 8.270 nan 0.000 0.421 199 H N 0.359 119.395 119.070 -0.057 0.000 2.321 199 H HA 0.001 4.557 4.556 0.000 0.000 0.300 199 H C 2.128 177.340 175.328 -0.194 0.000 1.087 199 H CA 2.017 58.014 56.048 -0.085 0.000 1.319 199 H CB -0.335 29.404 29.762 -0.038 0.000 1.379 199 H HN 0.247 nan 8.280 nan 0.000 0.501 200 I N 0.021 120.377 120.570 -0.357 0.000 2.208 200 I HA -0.301 3.869 4.170 0.000 0.000 0.245 200 I C 2.588 178.491 176.117 -0.356 0.000 1.097 200 I CA 1.505 62.477 61.300 -0.547 0.000 1.363 200 I CB -0.517 37.190 38.000 -0.488 0.000 1.051 200 I HN 0.412 nan 8.210 nan 0.000 0.413 201 S N 0.232 115.803 115.700 -0.216 0.000 2.419 201 S HA -0.142 4.328 4.470 0.000 0.000 0.235 201 S C 1.361 175.874 174.600 -0.146 0.000 1.019 201 S CA 1.082 59.198 58.200 -0.140 0.000 0.982 201 S CB -1.255 61.902 63.200 -0.073 0.000 0.789 201 S HN 0.611 nan 8.310 nan 0.000 0.490 205 S N 5.690 121.344 115.700 -0.076 0.000 2.573 205 S HA 0.468 4.938 4.470 0.000 0.000 0.277 205 S C -0.097 174.484 174.600 -0.032 0.000 1.346 205 S CA -0.134 58.039 58.200 -0.046 0.000 1.034 205 S CB 0.571 63.762 63.200 -0.014 0.000 0.879 205 S HN 0.318 nan 8.310 nan 0.000 0.528 206 L N 2.249 123.462 121.223 -0.016 0.000 2.334 206 L HA 0.582 4.922 4.340 0.000 0.000 0.276 206 L C 0.201 177.074 176.870 0.005 0.000 1.014 206 L CA -0.553 54.276 54.840 -0.018 0.000 0.815 206 L CB 1.411 43.449 42.059 -0.036 0.000 1.268 206 L HN 0.746 nan 8.230 nan 0.000 0.428 207 E N 1.770 121.951 120.200 -0.032 0.000 2.392 207 E HA 0.555 4.905 4.350 0.000 0.000 0.269 207 E C -2.839 173.658 176.600 -0.173 0.000 0.924 207 E CA -2.606 53.718 56.400 -0.128 0.000 0.784 207 E CB 1.713 31.415 29.700 0.004 0.000 1.292 207 E HN 0.173 nan 8.360 nan 0.000 0.447 208 P HA 0.004 nan 4.420 nan 0.000 0.261 208 P C 0.591 177.848 177.300 -0.071 0.000 1.173 208 P CA 1.962 64.961 63.100 -0.167 0.000 0.760 208 P CB 0.470 32.055 31.700 -0.191 0.000 0.783 209 G N 2.151 110.935 108.800 -0.026 0.000 2.254 209 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 209 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 209 G C -0.074 174.849 174.900 0.038 0.000 1.003 209 G CA -0.393 44.722 45.100 0.024 0.000 0.622 209 G HN 0.498 nan 8.290 nan 0.000 0.507 210 D N 0.947 121.352 120.400 0.008 0.000 2.455 210 D HA 0.399 5.039 4.640 0.000 0.000 0.241 210 D C 0.807 177.124 176.300 0.029 0.000 1.138 210 D CA 0.448 54.455 54.000 0.012 0.000 0.877 210 D CB 0.834 41.627 40.800 -0.012 0.000 1.187 210 D HN 0.394 nan 8.370 nan 0.000 0.451 211 I N 3.334 123.929 120.570 0.041 0.000 2.336 211 I HA 0.196 4.366 4.170 0.000 0.000 0.292 211 I C -0.175 175.953 176.117 0.019 0.000 0.991 211 I CA -0.722 60.610 61.300 0.054 0.000 1.227 211 I CB 1.194 39.251 38.000 0.095 0.000 1.366 211 I HN 0.025 nan 8.210 nan 0.000 0.466 212 I N 7.469 128.043 120.570 0.007 0.000 2.355 212 I HA 0.352 4.522 4.170 0.000 0.000 0.288 212 I C -0.112 176.000 176.117 -0.008 0.000 0.999 212 I CA -0.602 60.693 61.300 -0.009 0.000 1.163 212 I CB 1.283 39.278 38.000 -0.009 0.000 1.316 212 I HN 0.377 nan 8.210 nan 0.000 0.454 213 L N 6.049 127.259 121.223 -0.022 0.000 2.265 213 L HA 0.274 4.614 4.340 0.000 0.000 0.288 213 L C 1.373 178.238 176.870 -0.009 0.000 1.058 213 L CA -0.247 54.586 54.840 -0.013 0.000 0.809 213 L CB 1.252 43.304 42.059 -0.011 0.000 1.179 213 L HN 0.681 nan 8.230 nan 0.000 0.429 214 T N -1.189 113.379 114.554 0.025 0.000 3.219 214 T HA 0.401 4.751 4.350 0.000 0.000 0.249 214 T C 0.749 175.530 174.700 0.134 0.000 1.099 214 T CA 0.132 62.266 62.100 0.058 0.000 0.988 214 T CB 0.074 68.979 68.868 0.062 0.000 0.999 214 T HN 0.936 nan 8.240 nan 0.000 0.550 215 G N -0.257 108.615 108.800 0.120 0.000 2.555 215 G HA2 0.211 4.172 3.960 0.000 0.000 0.686 215 G HA3 0.211 4.172 3.960 0.000 0.000 0.686 215 G C -0.708 174.229 174.900 0.061 0.000 1.275 215 G CA -0.474 44.731 45.100 0.175 0.000 0.871 215 G HN 0.564 nan 8.290 nan 0.000 0.603 216 T N 1.872 116.346 114.554 -0.134 0.000 2.907 216 T HA 0.842 5.192 4.350 0.000 0.000 0.292 216 T C -2.414 171.808 174.700 -0.796 0.000 1.043 216 T CA -0.912 60.913 62.100 -0.459 0.000 1.003 216 T CB 2.306 71.067 68.868 -0.179 0.000 1.084 216 T HN 0.605 nan 8.240 nan 0.000 0.483 217 P HA 0.464 nan 4.420 nan 0.000 0.279 217 P C -0.842 176.323 177.300 -0.224 0.000 1.276 217 P CA -0.497 62.266 63.100 -0.562 0.000 0.801 217 P CB 0.484 31.930 31.700 -0.423 0.000 1.127 218 A N -0.549 122.200 122.820 -0.118 0.000 2.448 218 A HA 0.431 4.751 4.320 0.000 0.000 0.239 218 A C 1.242 178.774 177.584 -0.087 0.000 1.080 218 A CA 0.860 52.843 52.037 -0.091 0.000 0.779 218 A CB -1.479 17.467 19.000 -0.090 0.000 1.026 218 A HN 0.893 nan 8.150 nan 0.000 0.499 219 G N -0.578 108.172 108.800 -0.083 0.000 2.159 219 G HA2 0.022 3.982 3.960 0.000 0.000 0.170 219 G HA3 0.022 3.982 3.960 0.000 0.000 0.170 219 G C 0.326 175.169 174.900 -0.094 0.000 1.007 219 G CA 0.039 45.100 45.100 -0.066 0.000 0.672 219 G HN 1.996 nan 8.290 nan 0.000 0.507 220 V N 0.873 120.678 119.914 -0.182 0.000 2.720 220 V HA 0.522 4.642 4.120 0.000 0.000 0.307 220 V C 0.989 176.747 176.094 -0.560 0.000 1.071 220 V CA 1.828 63.895 62.300 -0.388 0.000 1.199 220 V CB 1.097 32.704 31.823 -0.360 0.000 0.900 220 V HN 1.403 nan 8.190 nan 0.000 0.494 221 G N 4.375 112.609 108.800 -0.944 0.000 2.921 221 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 221 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 221 G C -1.211 173.348 174.900 -0.567 0.000 1.370 221 G CA -0.492 44.235 45.100 -0.622 0.000 0.847 221 G HN 0.870 nan 8.290 nan 0.000 0.532 222 E N -0.678 119.423 120.200 -0.165 0.000 2.204 222 E HA 0.581 4.931 4.350 0.000 0.000 0.276 222 E C -0.896 175.747 176.600 0.072 0.000 0.974 222 E CA -0.575 55.840 56.400 0.023 0.000 0.815 222 E CB 1.346 31.086 29.700 0.067 0.000 1.119 222 E HN 0.272 nan 8.360 nan 0.000 0.393 223 L N 3.924 125.186 121.223 0.066 0.000 2.322 223 L HA 0.508 4.848 4.340 0.000 0.000 0.281 223 L C -0.016 176.872 176.870 0.030 0.000 1.014 223 L CA -0.816 54.059 54.840 0.057 0.000 0.815 223 L CB 1.504 43.582 42.059 0.032 0.000 1.247 223 L HN 0.411 nan 8.230 nan 0.000 0.421 224 K N 3.793 124.212 120.400 0.033 0.000 2.385 224 K HA 0.526 4.846 4.320 0.000 0.000 0.248 224 K C -2.593 174.027 176.600 0.034 0.000 0.955 224 K CA -2.013 54.292 56.287 0.029 0.000 0.816 224 K CB 2.668 35.185 32.500 0.028 0.000 1.250 224 K HN 0.173 nan 8.250 nan 0.000 0.434 225 P HA -0.018 nan 4.420 nan 0.000 0.261 225 P C 0.518 177.842 177.300 0.040 0.000 1.183 225 P CA 0.852 63.982 63.100 0.049 0.000 0.761 225 P CB 0.407 32.143 31.700 0.060 0.000 0.785 226 G N 2.448 111.271 108.800 0.038 0.000 2.238 226 G HA2 -0.162 3.799 3.960 0.000 0.000 0.217 226 G HA3 -0.162 3.799 3.960 0.000 0.000 0.217 226 G C -0.079 174.837 174.900 0.026 0.000 0.996 226 G CA -0.333 44.785 45.100 0.031 0.000 0.632 226 G HN 0.500 nan 8.290 nan 0.000 0.503 227 D N 1.220 121.637 120.400 0.028 0.000 2.382 227 D HA 0.575 5.215 4.640 0.000 0.000 0.240 227 D C 0.893 177.211 176.300 0.030 0.000 1.146 227 D CA 0.980 54.996 54.000 0.027 0.000 0.897 227 D CB 0.627 41.446 40.800 0.031 0.000 1.197 227 D HN 0.872 nan 8.370 nan 0.000 0.432 228 R N 0.646 121.163 120.500 0.028 0.000 2.387 228 R HA 0.587 4.927 4.340 0.000 0.000 0.314 228 R C -0.752 175.576 176.300 0.046 0.000 0.958 228 R CA -0.828 55.293 56.100 0.034 0.000 0.846 228 R CB 0.683 30.993 30.300 0.017 0.000 1.147 228 R HN 0.334 nan 8.270 nan 0.000 0.447 229 V N 3.042 123.003 119.914 0.080 0.000 2.417 229 V HA 0.431 4.551 4.120 0.000 0.000 0.291 229 V C -0.795 175.396 176.094 0.161 0.000 1.024 229 V CA -0.923 61.427 62.300 0.083 0.000 0.861 229 V CB 1.183 33.050 31.823 0.072 0.000 0.985 229 V HN 0.971 nan 8.190 nan 0.000 0.436 230 H N 3.828 122.895 119.070 -0.005 0.000 2.589 230 H HA 0.701 5.257 4.556 0.000 0.000 0.335 230 H C -0.883 174.438 175.328 -0.011 0.000 1.019 230 H CA -0.568 55.481 56.048 0.002 0.000 1.213 230 H CB 1.251 31.003 29.762 -0.016 0.000 1.472 230 H HN 0.790 nan 8.280 nan 0.000 0.508 231 C N 4.961 124.098 119.300 -0.272 0.000 2.779 231 C HA 0.711 5.171 4.460 0.000 0.000 0.314 231 C C -0.769 174.032 174.990 -0.315 0.000 1.231 231 C CA -0.830 58.029 59.018 -0.266 0.000 1.652 231 C CB 1.516 29.214 27.740 -0.070 0.000 2.198 231 C HN 0.955 nan 8.230 nan 0.000 0.483 232 E N 1.104 121.167 120.200 -0.229 0.000 2.390 232 E HA 0.575 4.925 4.350 0.000 0.000 0.280 232 E C -2.164 174.392 176.600 -0.074 0.000 0.992 232 E CA -0.729 55.585 56.400 -0.144 0.000 0.790 232 E CB 1.788 31.386 29.700 -0.171 0.000 1.248 232 E HN 0.624 nan 8.360 nan 0.000 0.447 233 L N 3.158 124.361 121.223 -0.033 0.000 2.333 233 L HA 0.536 4.876 4.340 0.000 0.000 0.280 233 L C -1.266 175.624 176.870 0.033 0.000 1.004 233 L CA -0.924 53.911 54.840 -0.008 0.000 0.820 233 L CB 1.096 43.137 42.059 -0.031 0.000 1.247 233 L HN 0.580 nan 8.230 nan 0.000 0.416 234 L N 4.266 125.527 121.223 0.062 0.000 2.346 234 L HA 0.537 4.877 4.340 0.000 0.000 0.274 234 L C -0.604 176.331 176.870 0.107 0.000 1.007 234 L CA -0.638 54.239 54.840 0.063 0.000 0.818 234 L CB 2.004 44.078 42.059 0.025 0.000 1.284 234 L HN 0.609 nan 8.230 nan 0.000 0.424 235 Q N 3.077 122.903 119.800 0.043 0.000 2.327 235 Q HA 0.266 4.606 4.340 0.000 0.000 0.270 235 Q C -0.585 175.299 176.000 -0.192 0.000 1.022 235 Q CA -0.454 55.296 55.803 -0.089 0.000 0.773 235 Q CB 1.027 29.749 28.738 -0.026 0.000 1.251 235 Q HN 0.683 nan 8.270 nan 0.000 0.457 236 N N 4.080 122.613 118.700 -0.278 0.000 2.721 236 N HA -0.232 4.508 4.740 0.000 0.000 0.249 236 N C -0.808 174.638 175.510 -0.107 0.000 1.072 236 N CA 1.212 54.128 53.050 -0.224 0.000 0.710 236 N CB -0.979 37.338 38.487 -0.283 0.000 0.993 236 N HN 0.913 nan 8.380 nan 0.000 0.547 237 N N -1.098 117.557 118.700 -0.075 0.000 2.782 237 N HA -0.159 4.581 4.740 0.000 0.000 0.251 237 N C -1.314 174.186 175.510 -0.017 0.000 1.101 237 N CA 1.297 54.327 53.050 -0.033 0.000 0.764 237 N CB -0.636 37.836 38.487 -0.026 0.000 1.122 237 N HN 0.504 nan 8.380 nan 0.000 0.561 238 D N 0.638 121.027 120.400 -0.018 0.000 2.344 238 D HA 0.136 4.776 4.640 0.000 0.000 0.239 238 D C 0.230 176.541 176.300 0.018 0.000 1.064 238 D CA -0.366 53.635 54.000 0.001 0.000 0.829 238 D CB 0.740 41.541 40.800 0.001 0.000 1.129 238 D HN 0.016 nan 8.370 nan 0.000 0.506 239 N N 2.364 121.078 118.700 0.024 0.000 2.411 239 N HA -0.018 4.722 4.740 0.000 0.000 0.265 239 N C 0.905 176.439 175.510 0.040 0.000 1.266 239 N CA 0.387 53.456 53.050 0.032 0.000 0.889 239 N CB 0.660 39.168 38.487 0.035 0.000 1.069 239 N HN 0.513 nan 8.380 nan 0.000 0.476 240 I N 0.492 121.091 120.570 0.048 0.000 4.403 240 I HA 0.289 4.459 4.170 0.000 0.000 0.331 240 I C -0.589 175.552 176.117 0.041 0.000 1.327 240 I CA -0.211 61.123 61.300 0.057 0.000 1.175 240 I CB 0.651 38.707 38.000 0.094 0.000 1.165 240 I HN -0.005 nan 8.210 nan 0.000 0.413 241 V N 2.243 122.175 119.914 0.030 0.000 2.711 241 V HA 0.524 4.644 4.120 0.000 0.000 0.304 241 V C -1.441 174.667 176.094 0.023 0.000 1.097 241 V CA -0.461 61.852 62.300 0.023 0.000 0.906 241 V CB 2.290 34.117 31.823 0.007 0.000 1.015 241 V HN 0.274 nan 8.190 nan 0.000 0.427 245 F N 0.588 120.542 119.950 0.007 0.000 2.613 245 F HA 0.425 4.952 4.527 0.000 0.000 0.314 245 F C -0.096 175.686 175.800 -0.030 0.000 1.075 245 F CA -0.710 57.278 58.000 -0.021 0.000 0.945 245 F CB 1.875 40.858 39.000 -0.029 0.000 1.310 245 F HN 0.258 nan 8.300 nan 0.000 0.467 246 E N 0.226 120.511 120.200 0.141 0.000 2.266 246 E HA 0.591 4.941 4.350 0.000 0.000 0.268 246 E C -1.654 174.964 176.600 0.029 0.000 0.879 246 E CA -0.809 55.627 56.400 0.060 0.000 0.762 246 E CB 1.872 31.583 29.700 0.019 0.000 1.199 246 E HN 0.498 nan 8.360 nan 0.000 0.422 247 C N 1.506 120.821 119.300 0.025 0.000 2.401 247 C HA 0.607 5.067 4.460 0.000 0.000 0.365 247 C C 0.207 175.217 174.990 0.034 0.000 1.250 247 C CA -0.287 58.741 59.018 0.017 0.000 2.131 247 C CB 0.008 27.764 27.740 0.027 0.000 2.445 247 C HN 0.865 nan 8.230 nan 0.000 0.550 248 E N 1.179 121.417 120.200 0.063 0.000 2.408 248 E HA 0.260 4.610 4.350 0.000 0.000 0.275 248 E C -1.017 175.722 176.600 0.232 0.000 0.935 248 E CA -0.682 55.802 56.400 0.140 0.000 0.775 248 E CB 1.204 31.002 29.700 0.164 0.000 1.277 248 E HN 0.679 nan 8.360 nan 0.000 0.455 249 N N 1.909 120.727 118.700 0.197 0.000 2.479 249 N HA 0.051 4.791 4.740 0.000 0.000 0.257 249 N C -0.373 175.265 175.510 0.212 0.000 1.232 249 N CA 0.203 53.351 53.050 0.164 0.000 0.920 249 N CB 0.717 39.263 38.487 0.098 0.000 1.105 249 N HN 0.369 nan 8.380 nan 0.000 0.444 250 R N 2.335 122.911 120.500 0.126 0.000 2.265 250 R HA 0.264 4.604 4.340 0.000 0.000 0.314 250 R C -2.109 174.122 176.300 -0.114 0.000 1.053 250 R CA -1.054 55.018 56.100 -0.047 0.000 0.931 250 R CB 0.434 30.722 30.300 -0.021 0.000 1.024 250 R HN 0.340 nan 8.270 nan 0.000 0.457 251 P HA 0.237 nan 4.420 nan 0.000 0.296 251 P C -0.557 176.690 177.300 -0.087 0.000 1.295 251 P CA 0.077 63.087 63.100 -0.150 0.000 0.754 251 P CB 0.352 31.927 31.700 -0.208 0.000 1.311 252 G N -0.470 108.302 108.800 -0.047 0.000 2.746 252 G HA2 -0.101 3.859 3.960 0.000 0.000 0.685 252 G HA3 -0.101 3.859 3.960 0.000 0.000 0.685 252 G C -1.847 173.073 174.900 0.034 0.000 1.350 252 G CA -0.230 44.869 45.100 -0.001 0.000 0.837 252 G HN 0.479 nan 8.290 nan 0.000 0.564 253 P HA 0.047 nan 4.420 nan 0.000 0.241 253 P C 0.628 177.963 177.300 0.059 0.000 1.191 253 P CA 0.552 63.677 63.100 0.041 0.000 0.771 253 P CB 0.135 31.854 31.700 0.032 0.000 0.929 254 Y N 2.206 122.517 120.300 0.017 0.000 2.578 254 Y HA 0.157 4.707 4.550 0.000 0.000 0.339 254 Y C 0.316 176.241 175.900 0.040 0.000 1.231 254 Y CA 0.331 58.459 58.100 0.047 0.000 1.461 254 Y CB 0.431 38.947 38.460 0.095 0.000 1.323 254 Y HN -0.059 nan 8.280 nan 0.000 0.590 255 E N 6.423 126.019 120.200 -1.007 0.000 2.522 255 E HA 0.127 4.477 4.350 0.000 0.000 0.315 255 E C -1.974 174.211 176.600 -0.692 0.000 0.917 255 E CA -0.722 55.318 56.400 -0.601 0.000 0.796 255 E CB 0.453 29.997 29.700 -0.259 0.000 1.323 255 E HN 0.561 nan 8.360 nan 0.000 0.397 256 F N 4.688 124.340 119.950 -0.496 0.000 2.578 256 F HA 0.296 4.823 4.527 0.000 0.000 0.381 256 F C -0.430 175.289 175.800 -0.135 0.000 1.069 256 F CA 0.429 58.313 58.000 -0.193 0.000 1.231 256 F CB 0.387 39.419 39.000 0.053 0.000 1.086 256 F HN 0.379 nan 8.300 nan 0.000 0.564 257 R N 5.449 125.375 120.500 -0.955 0.000 2.502 257 R HA 0.171 4.511 4.340 0.000 0.000 0.300 257 R C -0.483 175.341 176.300 -0.794 0.000 0.984 257 R CA -0.966 54.693 56.100 -0.734 0.000 0.882 257 R CB 1.855 31.928 30.300 -0.379 0.000 1.180 257 R HN 0.740 nan 8.270 nan 0.000 0.444 258 E N 0.000 119.823 120.200 -0.629 0.000 2.725 258 E HA 0.000 4.350 4.350 0.000 0.000 0.291 258 E CA 0.000 56.201 56.400 -0.331 0.000 0.976 258 E CB 0.000 29.621 29.700 -0.131 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440