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 1bul_1_A DATA FIRST_RESID 26 DATA SEQUENCE NTKGIDEIKN LETDFNGRIG VYALDTGSGK SFXSYRANER FPLcSSFKGF DATA SEQUENCE LAAAVLKGSQ DNRLNLNQIV NYNTRSLEFH SPITTKYKDN GMSLGDMAAA DATA SEQUENCE ALQYSDNGAT NIILRYIGGP EGMTKFMRSI GDEDFRLDRW ELDLNTAIPG DATA SEQUENCE DERDTSTPAA VAKSLKTLAL GNILSEHEKE TYQTWLKGNT TGAARIRASV DATA SEQUENCE PSDWVVGDKT GScGAYGTAN DYAVVWPKXN RAPLIISVYT TKNEKEAKHE DATA SEQUENCE DKVIAEASRI AIDNLK 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.538 175.510 0.046 0.000 1.280 26 N CA 0.000 53.072 53.050 0.037 0.000 0.885 26 N CB 0.000 38.512 38.487 0.042 0.000 1.341 27 T N 2.269 116.855 114.554 0.053 0.000 2.867 27 T HA -0.048 4.299 4.350 -0.006 0.000 0.290 27 T C 0.302 175.061 174.700 0.099 0.000 1.025 27 T CA 0.571 62.712 62.100 0.069 0.000 1.146 27 T CB -0.126 68.782 68.868 0.065 0.000 1.024 27 T HN 0.259 nan 8.240 nan 0.000 0.519 28 K N 2.064 122.522 120.400 0.096 0.000 2.513 28 K HA 0.030 4.347 4.320 -0.006 0.000 0.275 28 K C 1.576 178.272 176.600 0.160 0.000 1.025 28 K CA 1.126 57.468 56.287 0.091 0.000 1.125 28 K CB -0.213 32.327 32.500 0.067 0.000 0.843 28 K HN 0.969 nan 8.250 nan 0.000 0.486 29 G N 3.252 112.099 108.800 0.077 0.000 2.302 29 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.263 29 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.263 29 G C 0.917 175.940 174.900 0.205 0.000 0.995 29 G CA 0.365 45.495 45.100 0.052 0.000 0.622 29 G HN 0.564 nan 8.290 nan 0.000 0.538 30 I N 1.578 122.300 120.570 0.254 0.000 2.179 30 I HA -0.081 4.086 4.170 -0.006 0.000 0.242 30 I C 2.368 178.498 176.117 0.023 0.000 1.088 30 I CA 2.225 63.616 61.300 0.152 0.000 1.357 30 I CB -1.066 37.000 38.000 0.111 0.000 1.051 30 I HN 0.133 nan 8.210 nan 0.000 0.409 31 D N 0.387 120.806 120.400 0.031 0.000 2.144 31 D HA -0.199 4.438 4.640 -0.006 0.000 0.199 31 D C 2.128 178.412 176.300 -0.025 0.000 0.984 31 D CA 0.984 54.987 54.000 0.005 0.000 0.834 31 D CB -0.156 40.654 40.800 0.017 0.000 0.955 31 D HN 0.437 nan 8.370 nan 0.000 0.465 32 E N -0.157 120.027 120.200 -0.026 0.000 2.077 32 E HA -0.159 4.188 4.350 -0.006 0.000 0.193 32 E C 2.030 178.581 176.600 -0.082 0.000 0.989 32 E CA 0.460 56.831 56.400 -0.048 0.000 0.800 32 E CB -0.027 29.637 29.700 -0.059 0.000 0.746 32 E HN 0.107 nan 8.360 nan 0.000 0.452 33 I N 1.081 121.579 120.570 -0.120 0.000 2.439 33 I HA -0.189 3.977 4.170 -0.006 0.000 0.251 33 I C 1.829 177.749 176.117 -0.328 0.000 1.139 33 I CA 1.301 62.464 61.300 -0.227 0.000 1.438 33 I CB 0.024 37.872 38.000 -0.252 0.000 1.085 33 I HN -0.034 nan 8.210 nan 0.000 0.427 34 K N 0.186 120.406 120.400 -0.301 0.000 2.097 34 K HA -0.129 4.188 4.320 -0.006 0.000 0.205 34 K C 1.809 178.401 176.600 -0.013 0.000 1.050 34 K CA 1.406 57.613 56.287 -0.134 0.000 0.938 34 K CB -0.248 32.240 32.500 -0.019 0.000 0.718 34 K HN 0.341 nan 8.250 nan 0.000 0.442 35 N N 1.220 119.909 118.700 -0.019 0.000 2.188 35 N HA -0.138 4.599 4.740 -0.006 0.000 0.184 35 N C 1.757 177.285 175.510 0.030 0.000 1.018 35 N CA 0.713 53.771 53.050 0.014 0.000 0.858 35 N CB -0.290 38.200 38.487 0.003 0.000 0.989 35 N HN 0.049 nan 8.380 nan 0.000 0.426 36 L N 1.860 123.087 121.223 0.005 0.000 2.012 36 L HA -0.133 4.204 4.340 -0.006 0.000 0.210 36 L C 2.213 179.146 176.870 0.105 0.000 1.073 36 L CA 1.797 56.653 54.840 0.026 0.000 0.748 36 L CB -0.673 41.370 42.059 -0.026 0.000 0.891 36 L HN 0.215 nan 8.230 nan 0.000 0.431 37 E N -1.409 118.861 120.200 0.116 0.000 2.077 37 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 37 E C 1.888 178.635 176.600 0.245 0.000 0.989 37 E CA 1.789 58.337 56.400 0.247 0.000 0.800 37 E CB -0.108 29.755 29.700 0.272 0.000 0.746 37 E HN 0.574 nan 8.360 nan 0.000 0.452 38 T N 1.001 115.649 114.554 0.156 0.000 2.746 38 T HA -0.138 4.208 4.350 -0.006 0.000 0.267 38 T C 1.215 175.984 174.700 0.114 0.000 1.039 38 T CA 1.421 63.593 62.100 0.120 0.000 1.142 38 T CB -0.297 68.621 68.868 0.084 0.000 0.866 38 T HN 0.202 nan 8.240 nan 0.000 0.444 39 D N 0.379 120.852 120.400 0.122 0.000 2.144 39 D HA -0.016 4.620 4.640 -0.006 0.000 0.200 39 D C 1.622 178.023 176.300 0.169 0.000 0.978 39 D CA 0.554 54.623 54.000 0.116 0.000 0.833 39 D CB -0.360 40.498 40.800 0.097 0.000 0.961 39 D HN 0.327 nan 8.370 nan 0.000 0.470 40 F N 1.264 121.244 119.950 0.050 0.000 2.234 40 F HA -0.040 4.483 4.527 -0.006 0.000 0.299 40 F C 0.804 176.646 175.800 0.069 0.000 1.087 40 F CA 1.155 59.192 58.000 0.062 0.000 1.340 40 F CB -0.205 38.841 39.000 0.078 0.000 1.031 40 F HN -0.027 nan 8.300 nan 0.000 0.500 41 N N -0.335 118.366 118.700 0.002 0.000 2.780 41 N HA -0.142 4.595 4.740 -0.006 0.000 0.247 41 N C -0.028 175.340 175.510 -0.238 0.000 1.076 41 N CA 0.239 53.231 53.050 -0.098 0.000 0.688 41 N CB -1.361 37.061 38.487 -0.109 0.000 0.957 41 N HN 0.672 nan 8.380 nan 0.000 0.551 42 G N 0.153 108.896 108.800 -0.095 0.000 2.793 42 G HA2 0.565 4.522 3.960 -0.006 0.000 0.248 42 G HA3 0.565 4.522 3.960 -0.006 0.000 0.248 42 G C -1.403 173.675 174.900 0.298 0.000 1.198 42 G CA -0.630 44.464 45.100 -0.011 0.000 0.865 42 G HN 0.258 nan 8.290 nan 0.000 0.534 43 R N -0.334 120.438 120.500 0.453 0.000 2.561 43 R HA 0.685 5.021 4.340 -0.006 0.000 0.297 43 R C -1.298 175.383 176.300 0.636 0.000 0.969 43 R CA -0.549 55.825 56.100 0.458 0.000 0.879 43 R CB 1.428 31.895 30.300 0.279 0.000 1.178 43 R HN 0.397 nan 8.270 nan 0.000 0.445 44 I N 2.611 123.509 120.570 0.546 0.000 2.433 44 I HA 0.485 4.651 4.170 -0.006 0.000 0.292 44 I C 0.134 176.480 176.117 0.382 0.000 1.001 44 I CA -0.897 60.627 61.300 0.373 0.000 1.119 44 I CB 2.344 40.498 38.000 0.257 0.000 1.289 44 I HN 0.732 nan 8.210 nan 0.000 0.438 45 G N 5.335 114.117 108.800 -0.030 0.000 2.609 45 G HA2 0.681 4.637 3.960 -0.006 0.000 0.308 45 G HA3 0.681 4.637 3.960 -0.006 0.000 0.308 45 G C -1.290 173.611 174.900 0.001 0.000 1.369 45 G CA -0.354 44.704 45.100 -0.070 0.000 0.958 45 G HN 0.341 nan 8.290 nan 0.000 0.499 46 V N 1.912 121.936 119.914 0.183 0.000 2.841 46 V HA 0.628 4.744 4.120 -0.006 0.000 0.310 46 V C -1.543 174.720 176.094 0.282 0.000 1.090 46 V CA -0.914 61.524 62.300 0.230 0.000 0.930 46 V CB 2.081 34.077 31.823 0.288 0.000 1.014 46 V HN 0.782 nan 8.190 nan 0.000 0.425 47 Y N 2.624 123.019 120.300 0.158 0.000 2.362 47 Y HA 0.776 5.322 4.550 -0.006 0.000 0.326 47 Y C -0.440 175.547 175.900 0.144 0.000 1.083 47 Y CA -0.393 57.787 58.100 0.135 0.000 1.073 47 Y CB 1.668 40.178 38.460 0.082 0.000 1.211 47 Y HN 0.898 nan 8.280 nan 0.000 0.433 48 A N 5.756 128.395 122.820 -0.301 0.000 2.386 48 A HA 0.819 5.135 4.320 -0.006 0.000 0.311 48 A C -2.449 174.943 177.584 -0.319 0.000 1.068 48 A CA -0.669 51.289 52.037 -0.132 0.000 0.743 48 A CB 1.616 20.611 19.000 -0.008 0.000 1.258 48 A HN 0.782 nan 8.150 nan 0.000 0.429 49 L N 1.505 122.675 121.223 -0.089 0.000 2.436 49 L HA 0.581 4.917 4.340 -0.006 0.000 0.268 49 L C -1.336 175.525 176.870 -0.014 0.000 0.974 49 L CA -0.247 54.571 54.840 -0.038 0.000 0.826 49 L CB 2.112 44.258 42.059 0.145 0.000 1.291 49 L HN 0.678 nan 8.230 nan 0.000 0.406 50 D N 2.212 122.599 120.400 -0.021 0.000 2.359 50 D HA 0.165 4.801 4.640 -0.006 0.000 0.230 50 D C 0.922 177.210 176.300 -0.021 0.000 1.118 50 D CA 0.239 54.220 54.000 -0.033 0.000 0.844 50 D CB 1.667 42.451 40.800 -0.027 0.000 1.059 50 D HN 0.751 nan 8.370 nan 0.000 0.493 51 T N 0.231 114.765 114.554 -0.033 0.000 3.113 51 T HA 0.067 4.414 4.350 -0.006 0.000 0.263 51 T C 1.584 176.276 174.700 -0.013 0.000 1.143 51 T CA 0.618 62.709 62.100 -0.016 0.000 1.090 51 T CB 0.190 69.046 68.868 -0.021 0.000 0.922 51 T HN 0.319 nan 8.240 nan 0.000 0.521 52 G N 1.596 110.381 108.800 -0.024 0.000 2.437 52 G HA2 0.003 3.960 3.960 -0.006 0.000 0.212 52 G HA3 0.003 3.960 3.960 -0.006 0.000 0.212 52 G C 1.803 176.698 174.900 -0.009 0.000 1.174 52 G CA 0.671 45.760 45.100 -0.018 0.000 0.811 52 G HN 0.664 nan 8.290 nan 0.000 0.537 53 S N -1.288 114.406 115.700 -0.009 0.000 2.497 53 S HA 0.384 4.851 4.470 -0.006 0.000 0.218 53 S C 1.862 176.465 174.600 0.005 0.000 1.023 53 S CA 1.116 59.315 58.200 -0.001 0.000 0.913 53 S CB 0.352 63.551 63.200 -0.001 0.000 0.800 53 S HN 1.529 nan 8.310 nan 0.000 0.505 54 G N 1.335 110.139 108.800 0.006 0.000 2.176 54 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.253 54 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.253 54 G C -0.049 174.861 174.900 0.016 0.000 0.979 54 G CA 0.158 45.268 45.100 0.016 0.000 0.641 54 G HN 0.579 nan 8.290 nan 0.000 0.530 55 K N 0.838 121.243 120.400 0.008 0.000 2.202 55 K HA 0.584 4.901 4.320 -0.006 0.000 0.264 55 K C 0.623 177.216 176.600 -0.012 0.000 1.010 55 K CA 0.532 56.823 56.287 0.007 0.000 0.940 55 K CB 1.062 33.569 32.500 0.012 0.000 0.983 55 K HN 0.573 nan 8.250 nan 0.000 0.475 56 S N 1.069 116.757 115.700 -0.020 0.000 2.705 56 S HA 0.695 5.162 4.470 -0.006 0.000 0.280 56 S C -1.326 173.271 174.600 -0.004 0.000 1.174 56 S CA -0.933 57.209 58.200 -0.098 0.000 0.823 56 S CB 1.191 64.258 63.200 -0.222 0.000 1.162 56 S HN 0.566 nan 8.310 nan 0.000 0.487 60 Y N 2.083 122.266 120.300 -0.194 0.000 2.298 60 Y HA 0.458 5.005 4.550 -0.005 0.000 0.322 60 Y C 0.264 176.200 175.900 0.059 0.000 1.138 60 Y CA -0.568 57.475 58.100 -0.095 0.000 1.127 60 Y CB 0.808 39.249 38.460 -0.032 0.000 1.178 60 Y HN 0.827 nan 8.280 nan 0.000 0.428 61 R N 2.835 123.096 120.500 -0.399 0.000 3.627 61 R HA -0.274 4.063 4.340 -0.006 0.000 0.281 61 R C 0.984 177.326 176.300 0.071 0.000 1.140 61 R CA 0.794 56.792 56.100 -0.169 0.000 0.761 61 R CB -1.557 28.682 30.300 -0.102 0.000 1.181 61 R HN 0.686 nan 8.270 nan 0.000 0.472 62 A N 1.428 124.282 122.820 0.056 0.000 2.070 62 A HA -0.172 4.145 4.320 -0.006 0.000 0.220 62 A C 1.687 179.314 177.584 0.072 0.000 1.159 62 A CA 1.548 53.655 52.037 0.117 0.000 0.656 62 A CB -0.251 18.866 19.000 0.195 0.000 0.800 62 A HN 0.624 nan 8.150 nan 0.000 0.453 63 N N -0.115 118.609 118.700 0.040 0.000 2.230 63 N HA 0.054 4.790 4.740 -0.006 0.000 0.202 63 N C -0.167 175.348 175.510 0.009 0.000 1.119 63 N CA -0.047 53.007 53.050 0.007 0.000 0.851 63 N CB -0.031 38.445 38.487 -0.018 0.000 0.990 63 N HN 0.534 nan 8.380 nan 0.000 0.497 64 E N 0.685 120.921 120.200 0.060 0.000 2.283 64 E HA 0.305 4.652 4.350 -0.006 0.000 0.267 64 E C -0.330 176.271 176.600 0.003 0.000 1.045 64 E CA -0.707 55.683 56.400 -0.016 0.000 0.884 64 E CB 1.714 31.361 29.700 -0.090 0.000 1.106 64 E HN 0.083 nan 8.360 nan 0.000 0.408 65 R N 1.319 121.723 120.500 -0.161 0.000 2.410 65 R HA 0.416 4.753 4.340 -0.006 0.000 0.288 65 R C -0.868 175.244 176.300 -0.313 0.000 1.051 65 R CA -0.029 55.994 56.100 -0.129 0.000 1.021 65 R CB 0.513 30.736 30.300 -0.129 0.000 1.032 65 R HN 0.318 nan 8.270 nan 0.000 0.481 66 F N 1.902 121.821 119.950 -0.051 0.000 2.613 66 F HA 0.365 4.889 4.527 -0.005 0.000 0.310 66 F C -2.131 173.699 175.800 0.051 0.000 1.085 66 F CA -2.712 55.313 58.000 0.041 0.000 0.945 66 F CB 1.953 41.040 39.000 0.145 0.000 1.298 66 F HN 0.308 nan 8.300 nan 0.000 0.455 67 P HA 0.212 nan 4.420 nan 0.000 0.271 67 P C 0.515 178.013 177.300 0.330 0.000 1.216 67 P CA 0.089 63.315 63.100 0.211 0.000 0.776 67 P CB 0.754 32.566 31.700 0.186 0.000 0.881 68 L N 1.963 123.338 121.223 0.252 0.000 2.131 68 L HA -0.095 4.242 4.340 -0.006 0.000 0.206 68 L C 1.112 178.214 176.870 0.387 0.000 1.087 68 L CA 0.944 56.023 54.840 0.398 0.000 0.767 68 L CB -0.480 41.755 42.059 0.293 0.000 0.917 68 L HN 0.570 nan 8.230 nan 0.000 0.441 69 c N -1.807 116.970 118.600 0.294 0.000 0.168 69 c HA -0.303 4.264 4.570 -0.006 0.000 0.017 69 c C 2.268 176.575 174.090 0.362 0.000 0.171 69 c CA 0.199 56.686 56.329 0.263 0.000 0.499 69 c CB -1.669 40.952 42.510 0.184 0.000 3.212 69 c HN 0.490 nan 8.230 nan 0.000 1.118 70 S N 1.123 116.954 115.700 0.218 0.000 2.555 70 S HA -0.079 4.387 4.470 -0.006 0.000 0.230 70 S C 1.784 176.374 174.600 -0.016 0.000 0.978 70 S CA 1.269 59.535 58.200 0.111 0.000 0.934 70 S CB -0.338 62.871 63.200 0.015 0.000 0.766 70 S HN 1.018 nan 8.310 nan 0.000 0.533 71 S N 2.342 118.106 115.700 0.108 0.000 2.419 71 S HA -0.197 4.270 4.470 -0.006 0.000 0.235 71 S C 1.712 176.443 174.600 0.218 0.000 1.019 71 S CA 1.197 59.439 58.200 0.070 0.000 0.982 71 S CB -0.977 62.348 63.200 0.209 0.000 0.789 71 S HN 0.704 nan 8.310 nan 0.000 0.490 72 F N 1.985 122.147 119.950 0.353 0.000 2.333 72 F HA 0.227 4.751 4.527 -0.005 0.000 0.300 72 F C 1.765 177.786 175.800 0.368 0.000 1.083 72 F CA 0.626 58.944 58.000 0.530 0.000 1.395 72 F CB -0.627 38.723 39.000 0.584 0.000 1.056 72 F HN 0.070 nan 8.300 nan 0.000 0.529 73 K N 0.951 120.882 120.400 -0.782 0.000 2.209 73 K HA -0.038 4.279 4.320 -0.006 0.000 0.204 73 K C 2.425 178.958 176.600 -0.112 0.000 1.048 73 K CA 1.081 57.036 56.287 -0.554 0.000 0.940 73 K CB -0.791 31.404 32.500 -0.508 0.000 0.729 73 K HN 0.504 nan 8.250 nan 0.000 0.451 74 G N 0.289 109.058 108.800 -0.051 0.000 2.443 74 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.219 74 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.219 74 G C 1.058 176.127 174.900 0.281 0.000 1.131 74 G CA 0.400 45.561 45.100 0.101 0.000 0.775 74 G HN 0.132 nan 8.290 nan 0.000 0.547 75 F N -0.219 119.945 119.950 0.356 0.000 2.473 75 F HA 0.256 4.780 4.527 -0.004 0.000 0.294 75 F C 2.214 178.093 175.800 0.132 0.000 1.103 75 F CA -0.473 57.677 58.000 0.251 0.000 1.442 75 F CB -0.579 38.531 39.000 0.184 0.000 1.097 75 F HN 0.097 nan 8.300 nan 0.000 0.547 76 L N 0.732 122.136 121.223 0.302 0.000 2.046 76 L HA -0.058 4.278 4.340 -0.006 0.000 0.208 76 L C 2.378 179.298 176.870 0.083 0.000 1.077 76 L CA 1.928 56.865 54.840 0.163 0.000 0.747 76 L CB -1.111 41.045 42.059 0.161 0.000 0.896 76 L HN 0.040 nan 8.230 nan 0.000 0.432 77 A N -0.428 122.491 122.820 0.165 0.000 1.940 77 A HA -0.123 4.194 4.320 -0.006 0.000 0.219 77 A C 2.444 180.169 177.584 0.235 0.000 1.176 77 A CA 1.818 54.018 52.037 0.272 0.000 0.631 77 A CB -1.144 18.118 19.000 0.438 0.000 0.814 77 A HN 0.584 nan 8.150 nan 0.000 0.446 78 A N -0.306 122.550 122.820 0.060 0.000 1.930 78 A HA 0.224 4.541 4.320 -0.006 0.000 0.217 78 A C 2.460 179.853 177.584 -0.319 0.000 1.175 78 A CA 1.833 53.715 52.037 -0.259 0.000 0.627 78 A CB -0.872 17.920 19.000 -0.346 0.000 0.815 78 A HN 1.013 nan 8.150 nan 0.000 0.443 79 A N -0.495 121.978 122.820 -0.579 0.000 1.933 79 A HA 0.014 4.330 4.320 -0.006 0.000 0.218 79 A C 2.202 179.505 177.584 -0.468 0.000 1.175 79 A CA 1.722 53.062 52.037 -1.161 0.000 0.628 79 A CB -0.843 17.482 19.000 -1.126 0.000 0.814 79 A HN 0.360 nan 8.150 nan 0.000 0.444 80 V N 0.083 119.876 119.914 -0.200 0.000 2.343 80 V HA -0.248 3.869 4.120 -0.006 0.000 0.247 80 V C 2.550 178.618 176.094 -0.043 0.000 1.051 80 V CA 1.894 64.154 62.300 -0.067 0.000 1.036 80 V CB -0.739 31.105 31.823 0.034 0.000 0.654 80 V HN 0.569 nan 8.190 nan 0.000 0.451 81 L N -0.215 120.989 121.223 -0.033 0.000 2.083 81 L HA -0.198 4.138 4.340 -0.006 0.000 0.209 81 L C 2.606 179.439 176.870 -0.063 0.000 1.083 81 L CA 1.579 56.380 54.840 -0.064 0.000 0.752 81 L CB -0.522 41.446 42.059 -0.151 0.000 0.899 81 L HN 0.281 nan 8.230 nan 0.000 0.433 82 K N 0.619 120.972 120.400 -0.078 0.000 2.097 82 K HA -0.096 4.220 4.320 -0.006 0.000 0.206 82 K C 1.926 178.525 176.600 -0.002 0.000 1.049 82 K CA 1.504 57.787 56.287 -0.005 0.000 0.933 82 K CB -0.761 31.799 32.500 0.099 0.000 0.717 82 K HN 0.219 nan 8.250 nan 0.000 0.442 83 G N -0.483 108.296 108.800 -0.035 0.000 2.422 83 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.218 83 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.218 83 G C 1.642 176.541 174.900 -0.001 0.000 1.146 83 G CA 1.088 46.183 45.100 -0.008 0.000 0.769 83 G HN 0.438 nan 8.290 nan 0.000 0.547 84 S N -0.127 115.566 115.700 -0.012 0.000 2.348 84 S HA -0.208 4.259 4.470 -0.006 0.000 0.221 84 S C 2.359 176.964 174.600 0.009 0.000 1.033 84 S CA 1.999 60.198 58.200 -0.002 0.000 1.010 84 S CB -0.418 62.784 63.200 0.004 0.000 0.891 84 S HN 0.547 nan 8.310 nan 0.000 0.442 85 Q N 0.052 119.858 119.800 0.010 0.000 2.096 85 Q HA -0.181 4.155 4.340 -0.006 0.000 0.204 85 Q C 1.154 177.163 176.000 0.015 0.000 0.982 85 Q CA 2.035 57.847 55.803 0.016 0.000 0.850 85 Q CB -0.322 28.427 28.738 0.017 0.000 0.901 85 Q HN 0.476 nan 8.270 nan 0.000 0.422 86 D N 0.462 120.873 120.400 0.019 0.000 2.348 86 D HA -0.068 4.569 4.640 -0.006 0.000 0.216 86 D C -0.006 176.306 176.300 0.020 0.000 0.970 86 D CA 0.431 54.444 54.000 0.022 0.000 0.889 86 D CB -0.056 40.763 40.800 0.032 0.000 0.912 86 D HN 0.310 nan 8.370 nan 0.000 0.524 87 N N -0.272 118.438 118.700 0.016 0.000 2.747 87 N HA -0.237 4.500 4.740 -0.006 0.000 0.249 87 N C 0.789 176.313 175.510 0.024 0.000 1.107 87 N CA 0.471 53.531 53.050 0.016 0.000 0.707 87 N CB -0.947 37.547 38.487 0.012 0.000 1.054 87 N HN 0.372 nan 8.380 nan 0.000 0.555 88 R N 0.259 120.777 120.500 0.029 0.000 2.280 88 R HA 0.103 4.440 4.340 -0.006 0.000 0.195 88 R C 0.358 176.690 176.300 0.053 0.000 0.935 88 R CA 0.629 56.755 56.100 0.044 0.000 1.033 88 R CB 0.253 30.582 30.300 0.049 0.000 0.964 88 R HN 0.312 nan 8.270 nan 0.000 0.489 89 L N -3.881 117.361 121.223 0.031 0.000 2.720 89 L HA 0.540 4.876 4.340 -0.006 0.000 0.261 89 L C -1.615 175.248 176.870 -0.010 0.000 1.046 89 L CA -1.193 53.655 54.840 0.014 0.000 0.886 89 L CB 1.256 43.301 42.059 -0.023 0.000 1.493 89 L HN -0.276 nan 8.230 nan 0.000 0.407 90 N N 0.519 119.202 118.700 -0.027 0.000 2.399 90 N HA 0.467 5.204 4.740 -0.006 0.000 0.284 90 N C 0.310 175.798 175.510 -0.037 0.000 1.025 90 N CA -0.536 52.504 53.050 -0.017 0.000 0.885 90 N CB 2.223 40.711 38.487 0.001 0.000 1.339 90 N HN 0.932 nan 8.380 nan 0.000 0.487 91 L N 2.111 123.327 121.223 -0.011 0.000 2.353 91 L HA -0.083 4.253 4.340 -0.006 0.000 0.220 91 L C 1.412 178.287 176.870 0.009 0.000 1.133 91 L CA 0.759 55.603 54.840 0.007 0.000 0.798 91 L CB -0.162 41.943 42.059 0.077 0.000 0.922 91 L HN 0.499 nan 8.230 nan 0.000 0.445 92 N N -0.140 118.566 118.700 0.009 0.000 2.467 92 N HA -0.070 4.667 4.740 -0.006 0.000 0.184 92 N C 0.826 176.340 175.510 0.006 0.000 1.106 92 N CA 0.105 53.162 53.050 0.011 0.000 0.892 92 N CB 0.066 38.561 38.487 0.014 0.000 0.969 92 N HN 0.291 nan 8.380 nan 0.000 0.454 93 Q N 1.647 121.446 119.800 -0.001 0.000 2.300 93 Q HA 0.039 4.376 4.340 -0.006 0.000 0.280 93 Q C -0.427 175.590 176.000 0.030 0.000 1.033 93 Q CA 0.235 56.048 55.803 0.017 0.000 0.903 93 Q CB 0.350 29.099 28.738 0.019 0.000 1.195 93 Q HN 0.028 nan 8.270 nan 0.000 0.386 94 I N 5.556 126.154 120.570 0.047 0.000 2.416 94 I HA 0.121 4.287 4.170 -0.006 0.000 0.288 94 I C -0.400 175.782 176.117 0.108 0.000 1.051 94 I CA -0.346 60.989 61.300 0.058 0.000 1.375 94 I CB 0.646 38.670 38.000 0.041 0.000 1.407 94 I HN 0.416 nan 8.210 nan 0.000 0.516 95 V N 7.732 127.735 119.914 0.149 0.000 2.364 95 V HA 0.289 4.406 4.120 -0.006 0.000 0.272 95 V C 0.352 176.617 176.094 0.285 0.000 1.036 95 V CA -0.824 61.617 62.300 0.235 0.000 0.880 95 V CB 0.753 32.734 31.823 0.264 0.000 0.991 95 V HN 0.635 nan 8.190 nan 0.000 0.460 96 N N 4.731 123.561 118.700 0.216 0.000 2.456 96 N HA 0.423 5.159 4.740 -0.006 0.000 0.288 96 N C -0.541 175.101 175.510 0.219 0.000 1.059 96 N CA -0.276 52.850 53.050 0.126 0.000 0.946 96 N CB 1.873 40.389 38.487 0.048 0.000 1.150 96 N HN 0.882 nan 8.380 nan 0.000 0.479 97 Y N -0.568 119.756 120.300 0.040 0.000 2.898 97 Y HA 0.237 4.784 4.550 -0.006 0.000 0.249 97 Y C 0.878 176.794 175.900 0.025 0.000 1.108 97 Y CA -0.896 57.224 58.100 0.033 0.000 1.184 97 Y CB -0.978 37.507 38.460 0.042 0.000 1.245 97 Y HN 0.359 nan 8.280 nan 0.000 0.611 98 N N 0.870 119.444 118.700 -0.210 0.000 2.519 98 N HA -0.143 4.594 4.740 -0.006 0.000 0.186 98 N C 0.683 176.163 175.510 -0.051 0.000 1.062 98 N CA 1.692 54.640 53.050 -0.171 0.000 0.910 98 N CB -0.329 38.070 38.487 -0.147 0.000 0.958 98 N HN 0.589 nan 8.380 nan 0.000 0.445 99 T N -3.424 111.129 114.554 -0.002 0.000 3.228 99 T HA 0.272 4.619 4.350 -0.006 0.000 0.278 99 T C 0.297 175.021 174.700 0.041 0.000 1.014 99 T CA -0.744 61.365 62.100 0.015 0.000 0.904 99 T CB 0.244 69.117 68.868 0.008 0.000 1.110 99 T HN 0.116 nan 8.240 nan 0.000 0.541 100 R N 2.000 122.549 120.500 0.081 0.000 2.445 100 R HA 0.534 4.871 4.340 -0.006 0.000 0.308 100 R C -0.448 175.912 176.300 0.100 0.000 0.961 100 R CA -0.393 55.763 56.100 0.094 0.000 0.862 100 R CB 1.185 31.569 30.300 0.140 0.000 1.144 100 R HN 0.359 nan 8.270 nan 0.000 0.447 101 S N 4.786 120.525 115.700 0.066 0.000 2.548 101 S HA 0.277 4.744 4.470 -0.006 0.000 0.277 101 S C 0.300 174.944 174.600 0.074 0.000 1.315 101 S CA -0.777 57.461 58.200 0.064 0.000 1.050 101 S CB 0.790 64.016 63.200 0.044 0.000 0.918 101 S HN 0.469 nan 8.310 nan 0.000 0.497 102 L N 2.038 123.311 121.223 0.083 0.000 2.375 102 L HA 0.429 4.766 4.340 -0.006 0.000 0.271 102 L C 0.666 177.584 176.870 0.080 0.000 1.107 102 L CA -0.822 54.063 54.840 0.076 0.000 0.806 102 L CB 0.510 42.614 42.059 0.074 0.000 1.146 102 L HN 0.632 nan 8.230 nan 0.000 0.447 103 E N 0.888 121.143 120.200 0.092 0.000 2.409 103 E HA 0.075 4.422 4.350 -0.006 0.000 0.257 103 E C -0.635 176.081 176.600 0.193 0.000 1.150 103 E CA -0.216 56.273 56.400 0.148 0.000 0.942 103 E CB 0.399 30.198 29.700 0.165 0.000 0.979 103 E HN 0.264 nan 8.360 nan 0.000 0.447 104 F N 2.173 122.175 119.950 0.086 0.000 2.608 104 F HA 0.040 4.564 4.527 -0.006 0.000 0.380 104 F C 0.408 176.312 175.800 0.173 0.000 1.083 104 F CA 0.543 58.606 58.000 0.106 0.000 1.266 104 F CB -0.010 39.051 39.000 0.101 0.000 1.076 104 F HN 0.646 nan 8.300 nan 0.000 0.574 105 H N 2.986 121.808 119.070 -0.414 0.000 3.025 105 H HA -0.174 4.378 4.556 -0.006 0.000 0.350 105 H C -1.115 174.169 175.328 -0.073 0.000 1.201 105 H CA 0.473 56.358 56.048 -0.272 0.000 1.164 105 H CB -1.327 28.346 29.762 -0.148 0.000 1.593 105 H HN 0.566 nan 8.280 nan 0.000 0.420 106 S N 4.781 120.314 115.700 -0.278 0.000 2.204 106 S HA 0.162 4.629 4.470 -0.006 0.000 0.178 106 S C -1.342 173.107 174.600 -0.252 0.000 1.493 106 S CA -0.123 57.954 58.200 -0.206 0.000 1.266 106 S CB 1.146 64.299 63.200 -0.078 0.000 1.232 106 S HN 0.528 nan 8.310 nan 0.000 0.406 107 P HA -0.101 nan 4.420 nan 0.000 0.216 107 P C 1.112 178.227 177.300 -0.308 0.000 1.150 107 P CA 1.043 63.951 63.100 -0.321 0.000 0.837 107 P CB 0.097 31.598 31.700 -0.332 0.000 0.786 108 I N 0.165 120.554 120.570 -0.301 0.000 2.429 108 I HA -0.080 4.087 4.170 -0.006 0.000 0.247 108 I C 2.542 178.630 176.117 -0.047 0.000 1.099 108 I CA 1.966 63.128 61.300 -0.230 0.000 1.422 108 I CB -2.287 35.578 38.000 -0.225 0.000 1.112 108 I HN 0.076 nan 8.210 nan 0.000 0.430 109 T N -0.589 113.954 114.554 -0.018 0.000 2.833 109 T HA -0.168 4.179 4.350 -0.006 0.000 0.269 109 T C 1.848 176.663 174.700 0.191 0.000 1.054 109 T CA 1.974 64.140 62.100 0.109 0.000 1.135 109 T CB -1.212 67.591 68.868 -0.109 0.000 0.869 109 T HN 0.462 nan 8.240 nan 0.000 0.466 110 T N 0.726 115.295 114.554 0.025 0.000 2.777 110 T HA -0.013 4.334 4.350 -0.006 0.000 0.266 110 T C 1.928 176.583 174.700 -0.076 0.000 1.040 110 T CA 0.895 62.994 62.100 -0.002 0.000 1.141 110 T CB -0.401 68.427 68.868 -0.067 0.000 0.868 110 T HN 0.404 nan 8.240 nan 0.000 0.444 111 K N 0.172 120.447 120.400 -0.208 0.000 2.147 111 K HA -0.030 4.287 4.320 -0.006 0.000 0.205 111 K C 0.951 177.270 176.600 -0.469 0.000 1.049 111 K CA 1.182 57.218 56.287 -0.418 0.000 0.936 111 K CB -0.139 31.943 32.500 -0.697 0.000 0.722 111 K HN 0.495 nan 8.250 nan 0.000 0.446 112 Y N 0.367 120.673 120.300 0.011 0.000 2.636 112 Y HA 0.172 4.719 4.550 -0.006 0.000 0.260 112 Y C 1.555 177.422 175.900 -0.054 0.000 1.177 112 Y CA -0.494 57.611 58.100 0.008 0.000 1.209 112 Y CB 0.204 38.692 38.460 0.047 0.000 1.166 112 Y HN -0.101 nan 8.280 nan 0.000 0.531 113 K N 0.635 121.043 120.400 0.014 0.000 2.152 113 K HA -0.197 4.119 4.320 -0.006 0.000 0.206 113 K C 0.886 177.289 176.600 -0.329 0.000 1.048 113 K CA 2.053 58.179 56.287 -0.268 0.000 0.933 113 K CB 0.114 32.575 32.500 -0.064 0.000 0.721 113 K HN 0.215 nan 8.250 nan 0.000 0.447 114 D N 0.377 120.688 120.400 -0.148 0.000 2.117 114 D HA -0.116 4.521 4.640 -0.006 0.000 0.197 114 D C 1.179 177.409 176.300 -0.116 0.000 0.987 114 D CA 1.075 55.006 54.000 -0.116 0.000 0.829 114 D CB -0.060 40.704 40.800 -0.059 0.000 0.961 114 D HN 0.249 nan 8.370 nan 0.000 0.460 115 N N -0.449 118.204 118.700 -0.079 0.000 2.184 115 N HA 0.236 4.972 4.740 -0.006 0.000 0.206 115 N C 0.827 176.299 175.510 -0.062 0.000 1.151 115 N CA 0.602 53.619 53.050 -0.056 0.000 0.878 115 N CB 1.945 40.426 38.487 -0.010 0.000 1.014 115 N HN 0.158 nan 8.380 nan 0.000 0.512 116 G N 2.015 110.743 108.800 -0.120 0.000 2.782 116 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.228 116 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.228 116 G C -0.482 174.470 174.900 0.087 0.000 1.372 116 G CA -0.042 45.041 45.100 -0.029 0.000 0.862 116 G HN 0.247 nan 8.290 nan 0.000 0.547 117 M N -1.382 118.313 119.600 0.159 0.000 2.569 117 M HA 0.743 5.219 4.480 -0.006 0.000 0.279 117 M C 0.354 176.671 176.300 0.027 0.000 1.253 117 M CA -0.385 54.926 55.300 0.019 0.000 0.867 117 M CB 1.936 34.520 32.600 -0.027 0.000 1.727 117 M HN 1.845 nan 8.290 nan 0.000 0.467 118 S N 0.984 116.667 115.700 -0.028 0.000 2.576 118 S HA 0.133 4.599 4.470 -0.006 0.000 0.272 118 S C 0.757 175.347 174.600 -0.017 0.000 1.352 118 S CA -0.582 57.612 58.200 -0.011 0.000 1.021 118 S CB 0.897 64.087 63.200 -0.016 0.000 0.887 118 S HN 0.819 nan 8.310 nan 0.000 0.542 119 L N 2.742 123.942 121.223 -0.037 0.000 2.131 119 L HA 0.148 4.485 4.340 -0.006 0.000 0.210 119 L C 2.241 179.077 176.870 -0.056 0.000 1.092 119 L CA 2.316 57.095 54.840 -0.102 0.000 0.759 119 L CB -1.589 40.315 42.059 -0.259 0.000 0.903 119 L HN 0.977 nan 8.230 nan 0.000 0.435 120 G N -1.136 107.674 108.800 0.016 0.000 2.404 120 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.215 120 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.215 120 G C 1.268 176.172 174.900 0.007 0.000 1.174 120 G CA 0.768 45.952 45.100 0.140 0.000 0.780 120 G HN 0.402 nan 8.290 nan 0.000 0.537 121 D N -0.138 120.240 120.400 -0.038 0.000 2.144 121 D HA -0.068 4.569 4.640 -0.006 0.000 0.200 121 D C 2.290 178.488 176.300 -0.170 0.000 0.978 121 D CA 0.592 54.523 54.000 -0.114 0.000 0.833 121 D CB -0.241 40.489 40.800 -0.116 0.000 0.961 121 D HN 0.316 nan 8.370 nan 0.000 0.470 122 M N 0.224 119.748 119.600 -0.126 0.000 2.175 122 M HA -0.110 4.367 4.480 -0.006 0.000 0.264 122 M C 1.960 178.149 176.300 -0.186 0.000 1.063 122 M CA 1.364 56.591 55.300 -0.121 0.000 1.119 122 M CB 0.144 32.704 32.600 -0.067 0.000 1.377 122 M HN 0.002 nan 8.290 nan 0.000 0.415 123 A N 0.255 122.930 122.820 -0.242 0.000 1.902 123 A HA -0.047 4.269 4.320 -0.006 0.000 0.217 123 A C 2.281 179.468 177.584 -0.662 0.000 1.181 123 A CA 1.805 53.645 52.037 -0.329 0.000 0.623 123 A CB -1.145 17.736 19.000 -0.200 0.000 0.818 123 A HN 0.631 nan 8.150 nan 0.000 0.443 124 A N -0.104 122.090 122.820 -1.043 0.000 1.902 124 A HA 0.146 4.463 4.320 -0.006 0.000 0.217 124 A C 2.502 179.802 177.584 -0.473 0.000 1.181 124 A CA 2.130 53.449 52.037 -1.198 0.000 0.623 124 A CB -1.005 17.314 19.000 -1.135 0.000 0.818 124 A HN 1.053 nan 8.150 nan 0.000 0.443 125 A N -0.112 122.544 122.820 -0.272 0.000 1.902 125 A HA 0.162 4.479 4.320 -0.006 0.000 0.217 125 A C 2.510 180.067 177.584 -0.046 0.000 1.181 125 A CA 2.055 54.049 52.037 -0.071 0.000 0.623 125 A CB -1.062 17.890 19.000 -0.080 0.000 0.818 125 A HN 1.112 nan 8.150 nan 0.000 0.443 126 A N -0.430 122.324 122.820 -0.111 0.000 1.917 126 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 126 A C 2.240 179.772 177.584 -0.087 0.000 1.182 126 A CA 1.710 53.699 52.037 -0.079 0.000 0.633 126 A CB -0.550 18.399 19.000 -0.085 0.000 0.819 126 A HN 0.611 nan 8.150 nan 0.000 0.448 127 L N -1.101 120.050 121.223 -0.120 0.000 2.071 127 L HA -0.149 4.188 4.340 -0.006 0.000 0.201 127 L C 2.755 179.563 176.870 -0.103 0.000 1.076 127 L CA 1.477 56.255 54.840 -0.102 0.000 0.755 127 L CB -0.441 41.584 42.059 -0.057 0.000 0.915 127 L HN 0.456 nan 8.230 nan 0.000 0.445 128 Q N -1.191 118.548 119.800 -0.100 0.000 2.224 128 Q HA -0.183 4.154 4.340 -0.006 0.000 0.203 128 Q C 0.815 176.628 176.000 -0.312 0.000 0.970 128 Q CA 1.516 57.221 55.803 -0.164 0.000 0.865 128 Q CB 0.107 28.776 28.738 -0.116 0.000 0.922 128 Q HN 0.578 nan 8.270 nan 0.000 0.445 129 Y N -1.522 118.744 120.300 -0.056 0.000 2.588 129 Y HA 0.241 4.787 4.550 -0.006 0.000 0.247 129 Y C 0.657 176.609 175.900 0.087 0.000 1.157 129 Y CA -0.312 57.785 58.100 -0.004 0.000 1.215 129 Y CB 1.136 39.558 38.460 -0.064 0.000 1.245 129 Y HN -0.164 nan 8.280 nan 0.000 0.534 130 S N 1.329 117.104 115.700 0.125 0.000 3.473 130 S HA -0.237 4.229 4.470 -0.006 0.000 0.339 130 S C 0.025 174.747 174.600 0.205 0.000 1.148 130 S CA 0.732 59.004 58.200 0.119 0.000 0.969 130 S CB -1.183 62.089 63.200 0.119 0.000 0.936 130 S HN 0.607 nan 8.310 nan 0.000 0.530 131 D N 0.972 121.436 120.400 0.106 0.000 2.502 131 D HA 0.008 4.644 4.640 -0.006 0.000 0.249 131 D C 1.280 177.617 176.300 0.062 0.000 1.188 131 D CA 0.127 54.139 54.000 0.021 0.000 0.890 131 D CB 0.253 41.028 40.800 -0.041 0.000 1.140 131 D HN 0.401 nan 8.370 nan 0.000 0.505 132 N N 2.914 121.681 118.700 0.112 0.000 2.270 132 N HA -0.078 4.659 4.740 -0.006 0.000 0.181 132 N C 1.772 177.344 175.510 0.103 0.000 1.016 132 N CA 0.737 53.879 53.050 0.153 0.000 0.870 132 N CB -0.040 38.584 38.487 0.227 0.000 0.979 132 N HN 0.569 nan 8.380 nan 0.000 0.431 133 G N 0.842 109.661 108.800 0.032 0.000 2.404 133 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.215 133 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.215 133 G C 1.670 176.530 174.900 -0.067 0.000 1.174 133 G CA 1.064 46.149 45.100 -0.025 0.000 0.780 133 G HN 0.396 nan 8.290 nan 0.000 0.537 134 A N 0.300 123.070 122.820 -0.082 0.000 1.908 134 A HA -0.036 4.281 4.320 -0.006 0.000 0.218 134 A C 2.534 180.127 177.584 0.014 0.000 1.181 134 A CA 2.528 54.518 52.037 -0.078 0.000 0.627 134 A CB -1.005 17.947 19.000 -0.080 0.000 0.818 134 A HN 0.306 nan 8.150 nan 0.000 0.445 135 T N 0.210 114.800 114.554 0.059 0.000 2.674 135 T HA -0.151 4.196 4.350 -0.006 0.000 0.265 135 T C 1.796 176.633 174.700 0.227 0.000 1.039 135 T CA 1.723 63.904 62.100 0.135 0.000 1.150 135 T CB -0.499 68.462 68.868 0.155 0.000 0.864 135 T HN 0.670 nan 8.240 nan 0.000 0.427 136 N N 0.310 119.154 118.700 0.240 0.000 2.216 136 N HA 0.073 4.810 4.740 -0.006 0.000 0.183 136 N C 1.877 177.547 175.510 0.267 0.000 1.017 136 N CA 0.630 53.884 53.050 0.341 0.000 0.861 136 N CB -0.143 38.519 38.487 0.292 0.000 0.986 136 N HN 0.297 nan 8.380 nan 0.000 0.428 137 I N 1.147 121.796 120.570 0.131 0.000 2.179 137 I HA -0.256 3.911 4.170 -0.006 0.000 0.242 137 I C 2.016 178.222 176.117 0.147 0.000 1.088 137 I CA 1.139 62.490 61.300 0.085 0.000 1.357 137 I CB -0.159 37.826 38.000 -0.024 0.000 1.051 137 I HN 0.131 nan 8.210 nan 0.000 0.409 138 I N 0.427 121.112 120.570 0.192 0.000 2.226 138 I HA -0.277 3.889 4.170 -0.006 0.000 0.245 138 I C 1.963 178.224 176.117 0.241 0.000 1.100 138 I CA 1.236 62.707 61.300 0.284 0.000 1.374 138 I CB -0.243 37.883 38.000 0.211 0.000 1.057 138 I HN 0.178 nan 8.210 nan 0.000 0.413 139 L N 1.158 122.523 121.223 0.238 0.000 2.879 139 L HA -0.111 4.226 4.340 -0.006 0.000 0.254 139 L C 1.844 178.860 176.870 0.243 0.000 1.157 139 L CA 0.342 55.299 54.840 0.194 0.000 0.886 139 L CB -0.800 41.338 42.059 0.131 0.000 1.076 139 L HN 0.256 nan 8.230 nan 0.000 0.446 140 R N -0.969 119.458 120.500 -0.122 0.000 2.579 140 R HA -0.296 4.040 4.340 -0.006 0.000 0.239 140 R C 0.960 176.846 176.300 -0.690 0.000 0.966 140 R CA 2.189 58.002 56.100 -0.479 0.000 0.934 140 R CB -0.753 29.073 30.300 -0.789 0.000 0.766 140 R HN 0.476 nan 8.270 nan 0.000 0.503 141 Y N -2.756 117.588 120.300 0.074 0.000 2.512 141 Y HA 0.228 4.775 4.550 -0.006 0.000 0.268 141 Y C 1.827 177.747 175.900 0.033 0.000 1.102 141 Y CA -0.321 57.808 58.100 0.048 0.000 1.261 141 Y CB 0.535 39.018 38.460 0.037 0.000 1.250 141 Y HN -0.114 nan 8.280 nan 0.000 0.506 142 I N -0.911 119.752 120.570 0.155 0.000 3.645 142 I HA 0.313 4.479 4.170 -0.006 0.000 0.300 142 I C 1.392 177.548 176.117 0.064 0.000 1.260 142 I CA 1.218 62.571 61.300 0.089 0.000 1.365 142 I CB -0.706 37.337 38.000 0.071 0.000 1.077 142 I HN 0.333 nan 8.210 nan 0.000 0.439 143 G N 1.542 110.382 108.800 0.066 0.000 2.164 143 G HA2 -0.010 3.947 3.960 -0.006 0.000 0.212 143 G HA3 -0.010 3.947 3.960 -0.006 0.000 0.212 143 G C 0.823 175.735 174.900 0.020 0.000 1.031 143 G CA 0.364 45.499 45.100 0.058 0.000 0.730 143 G HN 0.875 nan 8.290 nan 0.000 0.501 144 G N -0.751 108.031 108.800 -0.030 0.000 2.692 144 G HA2 -0.011 3.946 3.960 -0.006 0.000 0.248 144 G HA3 -0.011 3.946 3.960 -0.006 0.000 0.248 144 G C -0.650 174.029 174.900 -0.368 0.000 1.340 144 G CA 0.358 45.248 45.100 -0.350 0.000 0.896 144 G HN 0.645 nan 8.290 nan 0.000 0.570 145 P HA -0.063 nan 4.420 nan 0.000 0.216 145 P C 1.701 178.918 177.300 -0.139 0.000 1.154 145 P CA 2.054 64.934 63.100 -0.365 0.000 0.865 145 P CB -0.055 31.380 31.700 -0.442 0.000 0.789 146 E N -1.024 119.116 120.200 -0.101 0.000 2.051 146 E HA -0.126 4.221 4.350 -0.006 0.000 0.192 146 E C 2.318 178.926 176.600 0.013 0.000 0.991 146 E CA 1.342 57.728 56.400 -0.023 0.000 0.799 146 E CB -0.928 28.770 29.700 -0.003 0.000 0.748 146 E HN 0.266 nan 8.360 nan 0.000 0.449 147 G N 1.138 109.944 108.800 0.010 0.000 2.402 147 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.216 147 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.216 147 G C 1.555 176.506 174.900 0.086 0.000 1.162 147 G CA 0.946 46.074 45.100 0.048 0.000 0.777 147 G HN 0.103 nan 8.290 nan 0.000 0.539 148 M N 1.088 120.734 119.600 0.076 0.000 2.086 148 M HA -0.023 4.454 4.480 -0.006 0.000 0.261 148 M C 2.563 178.967 176.300 0.173 0.000 1.067 148 M CA 2.137 57.526 55.300 0.148 0.000 1.116 148 M CB -0.806 31.906 32.600 0.187 0.000 1.348 148 M HN 0.126 nan 8.290 nan 0.000 0.407 149 T N 0.465 115.134 114.554 0.191 0.000 2.746 149 T HA -0.161 4.185 4.350 -0.006 0.000 0.267 149 T C 1.812 176.562 174.700 0.085 0.000 1.039 149 T CA 1.772 63.999 62.100 0.212 0.000 1.142 149 T CB -0.232 68.727 68.868 0.150 0.000 0.866 149 T HN 0.427 nan 8.240 nan 0.000 0.444 150 K N 0.200 120.642 120.400 0.069 0.000 2.057 150 K HA -0.066 4.250 4.320 -0.006 0.000 0.207 150 K C 1.981 178.595 176.600 0.023 0.000 1.049 150 K CA 1.272 57.582 56.287 0.039 0.000 0.931 150 K CB -0.354 32.176 32.500 0.049 0.000 0.714 150 K HN 0.284 nan 8.250 nan 0.000 0.440 151 F N 1.632 121.538 119.950 -0.072 0.000 2.126 151 F HA -0.236 4.288 4.527 -0.006 0.000 0.299 151 F C 2.002 177.694 175.800 -0.180 0.000 1.096 151 F CA 1.431 59.367 58.000 -0.106 0.000 1.255 151 F CB -0.072 38.870 39.000 -0.096 0.000 0.997 151 F HN -0.064 nan 8.300 nan 0.000 0.479 152 M N 0.147 119.540 119.600 -0.346 0.000 2.159 152 M HA -0.137 4.339 4.480 -0.006 0.000 0.263 152 M C 2.173 178.241 176.300 -0.386 0.000 1.063 152 M CA 1.310 56.287 55.300 -0.539 0.000 1.110 152 M CB -1.237 30.975 32.600 -0.648 0.000 1.374 152 M HN 0.122 nan 8.290 nan 0.000 0.411 153 R N 0.427 120.792 120.500 -0.226 0.000 2.081 153 R HA -0.072 4.265 4.340 -0.006 0.000 0.235 153 R C 2.331 178.509 176.300 -0.204 0.000 1.131 153 R CA 1.821 57.824 56.100 -0.162 0.000 0.960 153 R CB -1.285 28.964 30.300 -0.085 0.000 0.856 153 R HN 0.573 nan 8.270 nan 0.000 0.436 154 S N 1.172 116.722 115.700 -0.250 0.000 2.442 154 S HA -0.088 4.379 4.470 -0.006 0.000 0.236 154 S C 1.915 176.333 174.600 -0.304 0.000 1.007 154 S CA 1.108 59.162 58.200 -0.243 0.000 0.965 154 S CB -0.532 62.540 63.200 -0.214 0.000 0.773 154 S HN 0.546 nan 8.310 nan 0.000 0.504 155 I N -3.020 117.293 120.570 -0.428 0.000 3.875 155 I HA 0.581 4.748 4.170 -0.006 0.000 0.329 155 I C 1.329 177.282 176.117 -0.272 0.000 1.295 155 I CA 0.187 61.257 61.300 -0.385 0.000 1.129 155 I CB -0.257 37.424 38.000 -0.531 0.000 1.008 155 I HN 0.366 nan 8.210 nan 0.000 0.413 156 G N 1.318 109.979 108.800 -0.232 0.000 2.179 156 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.220 156 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.220 156 G C -0.247 174.552 174.900 -0.168 0.000 0.990 156 G CA 0.126 45.122 45.100 -0.173 0.000 0.646 156 G HN 0.510 nan 8.290 nan 0.000 0.517 157 D N 0.886 121.162 120.400 -0.206 0.000 2.347 157 D HA 0.415 5.051 4.640 -0.006 0.000 0.235 157 D C 1.226 177.464 176.300 -0.103 0.000 1.149 157 D CA -0.334 53.564 54.000 -0.170 0.000 0.850 157 D CB 0.700 41.357 40.800 -0.240 0.000 1.061 157 D HN 0.287 nan 8.370 nan 0.000 0.487 158 E N 2.300 122.455 120.200 -0.074 0.000 2.447 158 E HA -0.010 4.337 4.350 -0.006 0.000 0.195 158 E C 0.436 177.023 176.600 -0.023 0.000 1.028 158 E CA 0.317 56.688 56.400 -0.048 0.000 0.876 158 E CB 0.728 30.397 29.700 -0.053 0.000 0.885 158 E HN 0.607 nan 8.360 nan 0.000 0.500 159 D N 0.134 120.526 120.400 -0.013 0.000 2.259 159 D HA -0.034 4.602 4.640 -0.006 0.000 0.216 159 D C 0.613 176.935 176.300 0.036 0.000 0.961 159 D CA -0.075 53.923 54.000 -0.004 0.000 0.878 159 D CB 0.109 40.893 40.800 -0.025 0.000 1.009 159 D HN 0.028 nan 8.370 nan 0.000 0.490 160 F N 3.283 123.183 119.950 -0.083 0.000 2.629 160 F HA -0.032 4.492 4.527 -0.006 0.000 0.377 160 F C 0.536 176.309 175.800 -0.045 0.000 1.101 160 F CA 0.116 58.084 58.000 -0.053 0.000 1.301 160 F CB 0.378 39.333 39.000 -0.075 0.000 1.062 160 F HN -0.144 nan 8.300 nan 0.000 0.583 161 R N 6.315 126.535 120.500 -0.468 0.000 2.518 161 R HA 0.568 4.904 4.340 -0.006 0.000 0.287 161 R C -2.457 173.554 176.300 -0.481 0.000 1.135 161 R CA -1.088 54.848 56.100 -0.274 0.000 0.967 161 R CB 0.924 31.142 30.300 -0.136 0.000 1.212 161 R HN 0.644 nan 8.270 nan 0.000 0.422 162 L N 3.059 124.095 121.223 -0.312 0.000 2.287 162 L HA 0.452 4.789 4.340 -0.006 0.000 0.287 162 L C -0.338 176.393 176.870 -0.231 0.000 1.022 162 L CA 0.191 54.824 54.840 -0.344 0.000 0.814 162 L CB 1.521 43.417 42.059 -0.272 0.000 1.217 162 L HN 0.803 nan 8.230 nan 0.000 0.420 163 D N 3.704 123.965 120.400 -0.233 0.000 2.473 163 D HA 0.177 4.813 4.640 -0.006 0.000 0.230 163 D C 0.267 176.475 176.300 -0.153 0.000 1.097 163 D CA 0.197 54.101 54.000 -0.160 0.000 0.861 163 D CB 1.043 41.778 40.800 -0.107 0.000 1.114 163 D HN 0.454 nan 8.370 nan 0.000 0.500 164 R N -0.455 119.936 120.500 -0.182 0.000 2.888 164 R HA 0.454 4.791 4.340 -0.006 0.000 0.264 164 R C -1.034 175.177 176.300 -0.149 0.000 1.045 164 R CA -0.800 55.251 56.100 -0.081 0.000 0.962 164 R CB 1.574 31.889 30.300 0.026 0.000 1.210 164 R HN -0.142 nan 8.270 nan 0.000 0.479 165 W N 0.397 121.693 121.300 -0.005 0.000 2.225 165 W HA 0.293 4.949 4.660 -0.006 0.000 0.377 165 W C 0.403 176.963 176.519 0.069 0.000 1.418 165 W CA -0.354 57.012 57.345 0.035 0.000 1.562 165 W CB 0.379 29.869 29.460 0.051 0.000 1.297 165 W HN 0.117 nan 8.180 nan 0.000 0.686 166 E N 1.059 121.505 120.200 0.410 0.000 2.313 166 E HA 0.144 4.491 4.350 -0.006 0.000 0.276 166 E C -0.091 176.659 176.600 0.251 0.000 1.031 166 E CA -0.202 56.386 56.400 0.312 0.000 0.857 166 E CB 1.121 31.021 29.700 0.334 0.000 1.040 166 E HN 0.289 nan 8.360 nan 0.000 0.408 167 L N 2.706 124.040 121.223 0.185 0.000 2.872 167 L HA 0.085 4.421 4.340 -0.006 0.000 0.245 167 L C 1.142 178.089 176.870 0.129 0.000 1.211 167 L CA 0.189 55.131 54.840 0.169 0.000 1.013 167 L CB 0.061 42.200 42.059 0.134 0.000 1.326 167 L HN 0.341 nan 8.230 nan 0.000 0.525 168 D N 0.449 120.929 120.400 0.135 0.000 2.219 168 D HA -0.119 4.517 4.640 -0.006 0.000 0.205 168 D C 2.002 178.354 176.300 0.086 0.000 0.970 168 D CA 1.125 55.186 54.000 0.103 0.000 0.851 168 D CB 0.206 41.075 40.800 0.115 0.000 0.943 168 D HN 0.402 nan 8.370 nan 0.000 0.488 169 L N -0.757 120.518 121.223 0.087 0.000 2.633 169 L HA 0.054 4.390 4.340 -0.006 0.000 0.235 169 L C 1.069 177.981 176.870 0.070 0.000 1.163 169 L CA 1.058 55.922 54.840 0.040 0.000 0.859 169 L CB -0.565 41.477 42.059 -0.027 0.000 0.973 169 L HN -0.175 nan 8.230 nan 0.000 0.451 170 N N 0.179 118.940 118.700 0.101 0.000 2.322 170 N HA -0.025 4.711 4.740 -0.006 0.000 0.194 170 N C 1.529 177.109 175.510 0.117 0.000 1.126 170 N CA 0.963 54.084 53.050 0.118 0.000 0.845 170 N CB 0.014 38.577 38.487 0.126 0.000 0.976 170 N HN 0.663 nan 8.380 nan 0.000 0.475 171 T N -1.032 113.581 114.554 0.098 0.000 2.759 171 T HA -0.120 4.226 4.350 -0.006 0.000 0.269 171 T C 1.301 176.101 174.700 0.166 0.000 1.042 171 T CA 1.081 63.253 62.100 0.120 0.000 1.140 171 T CB -0.315 68.604 68.868 0.086 0.000 0.864 171 T HN 0.247 nan 8.240 nan 0.000 0.455 172 A N 0.819 123.698 122.820 0.099 0.000 2.745 172 A HA -0.128 4.189 4.320 -0.006 0.000 0.296 172 A C 0.359 177.831 177.584 -0.186 0.000 1.500 172 A CA 0.671 52.743 52.037 0.058 0.000 0.766 172 A CB -2.697 16.415 19.000 0.188 0.000 1.030 172 A HN 0.762 nan 8.150 nan 0.000 0.489 173 I N 0.383 120.815 120.570 -0.229 0.000 2.533 173 I HA 0.176 4.343 4.170 -0.006 0.000 0.284 173 I C -1.748 174.101 176.117 -0.447 0.000 1.109 173 I CA -1.851 59.166 61.300 -0.472 0.000 1.412 173 I CB 0.616 38.511 38.000 -0.175 0.000 1.396 173 I HN 0.121 nan 8.210 nan 0.000 0.543 174 P HA 0.005 nan 4.420 nan 0.000 0.262 174 P C 0.833 178.008 177.300 -0.207 0.000 1.182 174 P CA 0.810 63.709 63.100 -0.334 0.000 0.761 174 P CB 0.588 32.116 31.700 -0.285 0.000 0.795 175 G N 2.350 111.048 108.800 -0.170 0.000 2.284 175 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.247 175 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.247 175 G C 0.282 175.112 174.900 -0.116 0.000 1.012 175 G CA 0.041 45.063 45.100 -0.130 0.000 0.618 175 G HN 0.622 nan 8.290 nan 0.000 0.521 176 D N 1.241 121.568 120.400 -0.123 0.000 2.383 176 D HA 0.362 4.999 4.640 -0.006 0.000 0.252 176 D C 1.371 177.615 176.300 -0.093 0.000 1.166 176 D CA -0.015 53.927 54.000 -0.096 0.000 0.879 176 D CB 0.480 41.224 40.800 -0.092 0.000 1.164 176 D HN 0.531 nan 8.370 nan 0.000 0.462 177 E N 2.441 122.591 120.200 -0.083 0.000 2.489 177 E HA 0.027 4.373 4.350 -0.006 0.000 0.193 177 E C 0.232 176.778 176.600 -0.090 0.000 1.057 177 E CA -0.005 56.343 56.400 -0.086 0.000 0.866 177 E CB 0.441 30.094 29.700 -0.078 0.000 0.916 177 E HN 0.267 nan 8.360 nan 0.000 0.500 178 R N 1.950 122.402 120.500 -0.081 0.000 2.491 178 R HA 0.007 4.344 4.340 -0.006 0.000 0.283 178 R C -0.248 175.988 176.300 -0.108 0.000 1.072 178 R CA 0.104 56.150 56.100 -0.090 0.000 1.048 178 R CB 0.286 30.546 30.300 -0.066 0.000 0.983 178 R HN 0.073 nan 8.270 nan 0.000 0.450 179 D N 0.626 120.927 120.400 -0.165 0.000 2.723 179 D HA -0.156 4.481 4.640 -0.006 0.000 0.236 179 D C -0.220 175.983 176.300 -0.162 0.000 1.138 179 D CA 1.684 55.559 54.000 -0.208 0.000 0.676 179 D CB -0.990 39.724 40.800 -0.144 0.000 1.069 179 D HN 0.748 nan 8.370 nan 0.000 0.430 180 T N -4.071 110.369 114.554 -0.189 0.000 2.907 180 T HA 0.766 5.112 4.350 -0.006 0.000 0.290 180 T C -0.172 174.418 174.700 -0.183 0.000 1.066 180 T CA -0.498 61.529 62.100 -0.122 0.000 1.012 180 T CB 3.376 72.195 68.868 -0.081 0.000 1.184 180 T HN 0.077 nan 8.240 nan 0.000 0.522 181 S N -0.662 114.971 115.700 -0.113 0.000 2.703 181 S HA 0.760 5.227 4.470 -0.006 0.000 0.273 181 S C -1.168 173.379 174.600 -0.088 0.000 1.178 181 S CA -0.292 57.851 58.200 -0.096 0.000 0.838 181 S CB 1.171 64.348 63.200 -0.039 0.000 1.178 181 S HN 1.424 nan 8.310 nan 0.000 0.494 182 T N 0.026 114.529 114.554 -0.084 0.000 2.918 182 T HA 0.634 4.981 4.350 -0.006 0.000 0.286 182 T C -2.454 172.155 174.700 -0.152 0.000 1.026 182 T CA -1.811 60.260 62.100 -0.048 0.000 1.031 182 T CB 1.308 70.166 68.868 -0.017 0.000 1.046 182 T HN 0.256 nan 8.240 nan 0.000 0.479 183 P HA -0.024 nan 4.420 nan 0.000 0.216 183 P C 1.620 178.908 177.300 -0.021 0.000 1.150 183 P CA 1.440 64.510 63.100 -0.049 0.000 0.837 183 P CB -0.173 31.567 31.700 0.067 0.000 0.786 184 A N 0.032 122.794 122.820 -0.097 0.000 1.877 184 A HA -0.112 4.205 4.320 -0.006 0.000 0.216 184 A C 2.325 179.725 177.584 -0.307 0.000 1.186 184 A CA 2.119 53.943 52.037 -0.354 0.000 0.620 184 A CB -1.634 17.197 19.000 -0.282 0.000 0.822 184 A HN 0.183 nan 8.150 nan 0.000 0.443 185 A N -0.649 122.068 122.820 -0.173 0.000 1.902 185 A HA 0.001 4.318 4.320 -0.006 0.000 0.217 185 A C 2.232 179.749 177.584 -0.113 0.000 1.181 185 A CA 1.778 53.732 52.037 -0.139 0.000 0.623 185 A CB -0.929 18.022 19.000 -0.082 0.000 0.818 185 A HN 0.383 nan 8.150 nan 0.000 0.443 186 V N -0.227 119.663 119.914 -0.039 0.000 2.343 186 V HA -0.253 3.863 4.120 -0.006 0.000 0.247 186 V C 3.049 179.173 176.094 0.051 0.000 1.051 186 V CA 1.987 64.344 62.300 0.095 0.000 1.036 186 V CB -1.133 30.810 31.823 0.200 0.000 0.654 186 V HN 0.624 nan 8.190 nan 0.000 0.451 187 A N -0.380 122.437 122.820 -0.005 0.000 1.898 187 A HA -0.244 4.072 4.320 -0.006 0.000 0.216 187 A C 2.345 179.895 177.584 -0.058 0.000 1.181 187 A CA 2.082 54.125 52.037 0.009 0.000 0.620 187 A CB -0.484 18.543 19.000 0.045 0.000 0.819 187 A HN 0.515 nan 8.150 nan 0.000 0.442 188 K N -0.131 120.170 120.400 -0.165 0.000 2.032 188 K HA -0.135 4.182 4.320 -0.006 0.000 0.209 188 K C 2.200 178.725 176.600 -0.124 0.000 1.048 188 K CA 1.757 57.954 56.287 -0.150 0.000 0.927 188 K CB -0.217 32.169 32.500 -0.191 0.000 0.712 188 K HN 0.421 nan 8.250 nan 0.000 0.441 189 S N 1.213 116.806 115.700 -0.178 0.000 2.368 189 S HA -0.138 4.329 4.470 -0.006 0.000 0.225 189 S C 1.745 176.296 174.600 -0.081 0.000 1.030 189 S CA 1.100 59.138 58.200 -0.269 0.000 0.999 189 S CB -0.263 62.562 63.200 -0.625 0.000 0.844 189 S HN 0.298 nan 8.310 nan 0.000 0.459 190 L N 2.029 123.305 121.223 0.089 0.000 2.046 190 L HA 0.000 4.337 4.340 -0.006 0.000 0.208 190 L C 2.144 179.111 176.870 0.162 0.000 1.077 190 L CA 1.837 56.827 54.840 0.250 0.000 0.747 190 L CB -0.465 41.674 42.059 0.134 0.000 0.896 190 L HN 0.128 nan 8.230 nan 0.000 0.432 191 K N -1.502 118.941 120.400 0.072 0.000 2.057 191 K HA -0.152 4.165 4.320 -0.006 0.000 0.206 191 K C 1.922 178.550 176.600 0.047 0.000 1.050 191 K CA 1.776 58.094 56.287 0.052 0.000 0.935 191 K CB -0.171 32.346 32.500 0.029 0.000 0.715 191 K HN 0.366 nan 8.250 nan 0.000 0.439 192 T N 1.677 116.235 114.554 0.006 0.000 2.720 192 T HA -0.125 4.221 4.350 -0.006 0.000 0.268 192 T C 1.748 176.455 174.700 0.011 0.000 1.037 192 T CA 1.371 63.458 62.100 -0.022 0.000 1.144 192 T CB -0.077 68.735 68.868 -0.092 0.000 0.864 192 T HN 0.145 nan 8.240 nan 0.000 0.444 193 L N 0.293 121.549 121.223 0.054 0.000 2.049 193 L HA 0.087 4.423 4.340 -0.006 0.000 0.203 193 L C 2.964 179.954 176.870 0.201 0.000 1.074 193 L CA 1.146 56.037 54.840 0.086 0.000 0.749 193 L CB -0.513 41.602 42.059 0.094 0.000 0.907 193 L HN 0.198 nan 8.230 nan 0.000 0.439 194 A N -0.628 122.394 122.820 0.337 0.000 2.016 194 A HA 0.065 4.381 4.320 -0.006 0.000 0.217 194 A C 1.876 179.587 177.584 0.213 0.000 1.162 194 A CA 1.029 53.283 52.037 0.362 0.000 0.662 194 A CB -0.135 19.041 19.000 0.294 0.000 0.812 194 A HN 0.414 nan 8.150 nan 0.000 0.450 195 L N -1.916 119.391 121.223 0.140 0.000 3.086 195 L HA 0.305 4.642 4.340 -0.006 0.000 0.274 195 L C 1.319 178.228 176.870 0.065 0.000 1.184 195 L CA -0.058 54.842 54.840 0.101 0.000 1.002 195 L CB 0.444 42.547 42.059 0.074 0.000 1.383 195 L HN 0.352 nan 8.230 nan 0.000 0.582 196 G N -0.304 108.528 108.800 0.053 0.000 2.695 196 G HA2 0.053 4.009 3.960 -0.006 0.000 0.213 196 G HA3 0.053 4.009 3.960 -0.006 0.000 0.213 196 G C -0.039 174.873 174.900 0.020 0.000 1.406 196 G CA -0.170 44.944 45.100 0.023 0.000 1.049 196 G HN 0.058 nan 8.290 nan 0.000 0.573 197 N N -0.715 117.987 118.700 0.003 0.000 2.282 197 N HA 0.143 4.879 4.740 -0.006 0.000 0.240 197 N C 1.550 177.056 175.510 -0.007 0.000 1.182 197 N CA -0.315 52.736 53.050 0.002 0.000 0.874 197 N CB 0.221 38.708 38.487 -0.001 0.000 1.126 197 N HN 0.228 nan 8.380 nan 0.000 0.516 198 I N 0.124 120.685 120.570 -0.014 0.000 2.233 198 I HA -0.005 4.161 4.170 -0.006 0.000 0.243 198 I C 0.824 176.942 176.117 0.001 0.000 1.093 198 I CA 0.843 62.130 61.300 -0.022 0.000 1.380 198 I CB -0.521 37.449 38.000 -0.049 0.000 1.067 198 I HN 0.134 nan 8.210 nan 0.000 0.413 199 L N 1.028 122.253 121.223 0.003 0.000 2.357 199 L HA 0.196 4.533 4.340 -0.006 0.000 0.273 199 L C 0.888 177.764 176.870 0.011 0.000 1.080 199 L CA -0.374 54.466 54.840 0.002 0.000 0.803 199 L CB 1.378 43.424 42.059 -0.022 0.000 1.174 199 L HN 0.198 nan 8.230 nan 0.000 0.443 200 S N 0.321 116.030 115.700 0.015 0.000 2.634 200 S HA 0.045 4.512 4.470 -0.006 0.000 0.261 200 S C 0.921 175.540 174.600 0.033 0.000 1.271 200 S CA -0.432 57.784 58.200 0.026 0.000 0.985 200 S CB 1.166 64.388 63.200 0.036 0.000 0.968 200 S HN 0.766 nan 8.310 nan 0.000 0.568 201 E N 0.075 120.299 120.200 0.040 0.000 2.070 201 E HA -0.321 4.026 4.350 -0.006 0.000 0.197 201 E C 1.930 178.556 176.600 0.044 0.000 1.004 201 E CA 1.628 58.052 56.400 0.040 0.000 0.805 201 E CB -0.333 29.391 29.700 0.040 0.000 0.744 201 E HN 0.853 nan 8.360 nan 0.000 0.451 202 H N -0.173 118.879 119.070 -0.029 0.000 2.357 202 H HA -0.107 4.446 4.556 -0.005 0.000 0.301 202 H C 1.809 177.093 175.328 -0.072 0.000 1.082 202 H CA 1.755 57.775 56.048 -0.047 0.000 1.342 202 H CB 0.335 30.070 29.762 -0.045 0.000 1.389 202 H HN 0.137 nan 8.280 nan 0.000 0.511 203 E N 0.752 120.903 120.200 -0.082 0.000 2.110 203 E HA -0.094 4.252 4.350 -0.006 0.000 0.193 203 E C 2.376 178.880 176.600 -0.161 0.000 0.988 203 E CA 0.921 57.220 56.400 -0.168 0.000 0.804 203 E CB 0.024 29.680 29.700 -0.075 0.000 0.745 203 E HN 0.426 nan 8.360 nan 0.000 0.458 204 K N 0.199 120.563 120.400 -0.060 0.000 2.097 204 K HA -0.159 4.158 4.320 -0.006 0.000 0.206 204 K C 2.149 178.741 176.600 -0.014 0.000 1.049 204 K CA 1.269 57.575 56.287 0.033 0.000 0.933 204 K CB -0.029 32.509 32.500 0.063 0.000 0.717 204 K HN 0.152 nan 8.250 nan 0.000 0.442 205 E N 0.251 120.382 120.200 -0.116 0.000 2.051 205 E HA -0.169 4.177 4.350 -0.006 0.000 0.192 205 E C 1.547 178.002 176.600 -0.241 0.000 0.991 205 E CA 1.553 57.857 56.400 -0.160 0.000 0.799 205 E CB 0.136 29.725 29.700 -0.185 0.000 0.748 205 E HN 0.198 nan 8.360 nan 0.000 0.449 206 T N 0.176 114.491 114.554 -0.398 0.000 2.746 206 T HA -0.186 4.160 4.350 -0.006 0.000 0.267 206 T C 1.489 175.797 174.700 -0.653 0.000 1.039 206 T CA 1.343 63.081 62.100 -0.604 0.000 1.142 206 T CB -0.516 67.881 68.868 -0.784 0.000 0.866 206 T HN 0.293 nan 8.240 nan 0.000 0.444 207 Y N 2.105 122.092 120.300 -0.521 0.000 2.145 207 Y HA -0.147 4.400 4.550 -0.004 0.000 0.286 207 Y C 2.515 178.407 175.900 -0.013 0.000 1.145 207 Y CA 1.200 59.154 58.100 -0.243 0.000 1.148 207 Y CB -0.652 37.762 38.460 -0.076 0.000 0.981 207 Y HN 0.275 nan 8.280 nan 0.000 0.507 208 Q N -1.261 118.533 119.800 -0.009 0.000 2.124 208 Q HA -0.167 4.170 4.340 -0.006 0.000 0.202 208 Q C 2.103 178.103 176.000 0.000 0.000 0.977 208 Q CA 2.133 57.955 55.803 0.032 0.000 0.850 208 Q CB -0.310 28.491 28.738 0.103 0.000 0.901 208 Q HN 0.404 nan 8.270 nan 0.000 0.429 209 T N 0.020 114.540 114.554 -0.056 0.000 2.746 209 T HA -0.156 4.190 4.350 -0.006 0.000 0.267 209 T C 1.108 175.899 174.700 0.152 0.000 1.039 209 T CA 1.057 63.154 62.100 -0.006 0.000 1.142 209 T CB -0.212 68.626 68.868 -0.049 0.000 0.866 209 T HN 0.376 nan 8.240 nan 0.000 0.444 210 W N 1.424 122.715 121.300 -0.016 0.000 2.355 210 W HA 0.119 4.775 4.660 -0.006 0.000 0.309 210 W C 2.109 178.593 176.519 -0.058 0.000 1.206 210 W CA -0.016 57.322 57.345 -0.012 0.000 1.284 210 W CB -1.401 28.082 29.460 0.039 0.000 1.145 210 W HN 0.255 nan 8.180 nan 0.000 0.502 211 L N 0.262 121.552 121.223 0.113 0.000 2.046 211 L HA -0.237 4.099 4.340 -0.006 0.000 0.208 211 L C 2.424 179.323 176.870 0.048 0.000 1.077 211 L CA 1.489 56.331 54.840 0.002 0.000 0.747 211 L CB -0.806 41.190 42.059 -0.105 0.000 0.896 211 L HN -0.069 nan 8.230 nan 0.000 0.432 212 K N -0.204 120.248 120.400 0.087 0.000 2.209 212 K HA -0.084 4.233 4.320 -0.006 0.000 0.204 212 K C 1.808 178.434 176.600 0.044 0.000 1.048 212 K CA 1.226 57.563 56.287 0.083 0.000 0.940 212 K CB -0.330 32.204 32.500 0.056 0.000 0.729 212 K HN 0.388 nan 8.250 nan 0.000 0.451 213 G N 1.441 110.271 108.800 0.050 0.000 3.088 213 G HA2 -0.106 3.851 3.960 -0.006 0.000 0.212 213 G HA3 -0.106 3.851 3.960 -0.006 0.000 0.212 213 G C 0.220 175.094 174.900 -0.044 0.000 1.173 213 G CA -0.441 44.673 45.100 0.023 0.000 0.779 213 G HN 0.266 nan 8.290 nan 0.000 0.540 214 N N 0.846 119.509 118.700 -0.062 0.000 2.412 214 N HA -0.024 4.713 4.740 -0.006 0.000 0.254 214 N C 1.386 176.786 175.510 -0.184 0.000 1.232 214 N CA 1.023 53.988 53.050 -0.141 0.000 0.880 214 N CB 0.725 39.134 38.487 -0.130 0.000 1.076 214 N HN 0.102 nan 8.380 nan 0.000 0.458 215 T N -1.447 112.923 114.554 -0.307 0.000 3.069 215 T HA 0.004 4.350 4.350 -0.006 0.000 0.252 215 T C 1.213 175.783 174.700 -0.217 0.000 1.053 215 T CA 0.420 62.340 62.100 -0.301 0.000 0.964 215 T CB -0.162 68.386 68.868 -0.533 0.000 1.005 215 T HN 0.576 nan 8.240 nan 0.000 0.532 216 T N -2.023 112.413 114.554 -0.197 0.000 3.174 216 T HA 0.470 4.816 4.350 -0.006 0.000 0.269 216 T C 1.361 175.982 174.700 -0.132 0.000 1.017 216 T CA 0.036 62.050 62.100 -0.144 0.000 0.899 216 T CB 0.187 68.973 68.868 -0.136 0.000 1.077 216 T HN 0.338 nan 8.240 nan 0.000 0.552 217 G N 0.034 108.759 108.800 -0.126 0.000 3.651 217 G HA2 0.530 4.486 3.960 -0.006 0.000 0.279 217 G HA3 0.530 4.486 3.960 -0.006 0.000 0.279 217 G C 1.261 176.107 174.900 -0.090 0.000 1.024 217 G CA 0.168 45.196 45.100 -0.121 0.000 0.813 217 G HN 0.514 nan 8.290 nan 0.000 0.518 218 A N 0.899 123.675 122.820 -0.074 0.000 1.948 218 A HA 0.180 4.497 4.320 -0.006 0.000 0.220 218 A C 2.490 180.041 177.584 -0.055 0.000 1.177 218 A CA 2.201 54.205 52.037 -0.055 0.000 0.636 218 A CB -0.254 18.719 19.000 -0.044 0.000 0.815 218 A HN 0.832 nan 8.150 nan 0.000 0.449 219 A N -1.529 121.255 122.820 -0.060 0.000 2.275 219 A HA 0.277 4.594 4.320 -0.006 0.000 0.212 219 A C 1.787 179.326 177.584 -0.075 0.000 1.201 219 A CA 0.261 52.264 52.037 -0.056 0.000 0.843 219 A CB -0.034 18.943 19.000 -0.039 0.000 0.873 219 A HN 0.553 nan 8.150 nan 0.000 0.492 220 R N -0.931 119.513 120.500 -0.092 0.000 1.866 220 R HA 0.445 4.781 4.340 -0.006 0.000 0.115 220 R C 1.351 177.596 176.300 -0.092 0.000 1.738 220 R CA -0.171 55.863 56.100 -0.109 0.000 1.723 220 R CB -0.451 29.761 30.300 -0.148 0.000 1.274 220 R HN 0.215 nan 8.270 nan 0.000 0.535 221 I N 1.635 122.151 120.570 -0.090 0.000 2.194 221 I HA -0.301 3.865 4.170 -0.006 0.000 0.246 221 I C 2.493 178.585 176.117 -0.042 0.000 1.093 221 I CA 1.504 62.768 61.300 -0.059 0.000 1.355 221 I CB -0.329 37.646 38.000 -0.040 0.000 1.046 221 I HN 0.286 nan 8.210 nan 0.000 0.413 222 R N 0.689 121.165 120.500 -0.040 0.000 2.127 222 R HA -0.141 4.195 4.340 -0.006 0.000 0.238 222 R C 2.272 178.546 176.300 -0.044 0.000 1.134 222 R CA 1.398 57.484 56.100 -0.023 0.000 0.975 222 R CB -0.440 29.846 30.300 -0.024 0.000 0.865 222 R HN 0.393 nan 8.270 nan 0.000 0.447 223 A N 0.755 123.539 122.820 -0.060 0.000 2.167 223 A HA -0.070 4.246 4.320 -0.006 0.000 0.214 223 A C 1.991 179.520 177.584 -0.092 0.000 1.151 223 A CA 1.240 53.235 52.037 -0.070 0.000 0.735 223 A CB -0.125 18.835 19.000 -0.066 0.000 0.802 223 A HN 0.376 nan 8.150 nan 0.000 0.467 224 S N -0.793 114.848 115.700 -0.097 0.000 2.548 224 S HA 0.275 4.741 4.470 -0.006 0.000 0.215 224 S C 0.519 175.003 174.600 -0.193 0.000 0.976 224 S CA 0.320 58.444 58.200 -0.126 0.000 0.908 224 S CB -0.869 62.268 63.200 -0.105 0.000 0.781 224 S HN 0.836 nan 8.310 nan 0.000 0.519 225 V N -1.126 118.665 119.914 -0.204 0.000 2.919 225 V HA 0.731 4.848 4.120 -0.006 0.000 0.316 225 V C -2.797 173.042 176.094 -0.424 0.000 1.077 225 V CA -2.761 59.299 62.300 -0.400 0.000 0.977 225 V CB 0.945 32.647 31.823 -0.202 0.000 1.039 225 V HN 0.044 nan 8.190 nan 0.000 0.441 226 P HA 0.151 nan 4.420 nan 0.000 0.269 226 P C 1.073 178.242 177.300 -0.218 0.000 1.215 226 P CA 0.438 63.264 63.100 -0.456 0.000 0.780 226 P CB 1.103 32.461 31.700 -0.570 0.000 0.898 227 S N 0.913 116.555 115.700 -0.096 0.000 2.407 227 S HA -0.237 4.230 4.470 -0.006 0.000 0.235 227 S C 1.152 175.795 174.600 0.072 0.000 1.036 227 S CA 1.676 59.871 58.200 -0.008 0.000 1.013 227 S CB -1.043 62.152 63.200 -0.009 0.000 0.820 227 S HN 0.651 nan 8.310 nan 0.000 0.476 228 D N -0.954 119.521 120.400 0.125 0.000 2.349 228 D HA 0.013 4.649 4.640 -0.006 0.000 0.224 228 D C -0.334 176.188 176.300 0.370 0.000 1.029 228 D CA -0.273 53.853 54.000 0.210 0.000 0.879 228 D CB -0.509 40.403 40.800 0.186 0.000 0.906 228 D HN 0.465 nan 8.370 nan 0.000 0.528 229 W N 0.775 122.097 121.300 0.037 0.000 2.376 229 W HA 0.452 5.111 4.660 -0.001 0.000 0.322 229 W C -0.105 176.466 176.519 0.087 0.000 1.160 229 W CA -1.221 56.163 57.345 0.065 0.000 1.218 229 W CB 1.090 30.577 29.460 0.045 0.000 1.205 229 W HN -0.361 nan 8.180 nan 0.000 0.559 230 V N 4.516 124.624 119.914 0.323 0.000 2.394 230 V HA 0.458 4.575 4.120 -0.006 0.000 0.282 230 V C -0.136 176.183 176.094 0.376 0.000 1.031 230 V CA -0.978 61.494 62.300 0.287 0.000 0.881 230 V CB 1.079 33.026 31.823 0.207 0.000 0.982 230 V HN 0.249 nan 8.190 nan 0.000 0.451 231 V N 3.264 123.340 119.914 0.269 0.000 2.628 231 V HA 0.867 4.983 4.120 -0.006 0.000 0.306 231 V C 0.502 176.719 176.094 0.204 0.000 1.045 231 V CA -0.415 62.012 62.300 0.213 0.000 0.905 231 V CB 2.009 33.902 31.823 0.117 0.000 0.997 231 V HN 0.969 nan 8.190 nan 0.000 0.436 232 G N 2.899 111.802 108.800 0.172 0.000 2.626 232 G HA2 0.718 4.675 3.960 -0.006 0.000 0.304 232 G HA3 0.718 4.675 3.960 -0.006 0.000 0.304 232 G C -1.405 173.506 174.900 0.019 0.000 1.385 232 G CA -0.303 44.878 45.100 0.135 0.000 0.957 232 G HN 0.774 nan 8.290 nan 0.000 0.504 233 D N 0.460 120.835 120.400 -0.042 0.000 2.664 233 D HA 0.647 5.284 4.640 -0.006 0.000 0.292 233 D C -1.332 174.815 176.300 -0.255 0.000 1.214 233 D CA -0.918 53.005 54.000 -0.129 0.000 0.932 233 D CB 2.493 43.213 40.800 -0.133 0.000 1.420 233 D HN 0.284 nan 8.370 nan 0.000 0.471 234 K N 0.454 120.546 120.400 -0.513 0.000 2.581 234 K HA 0.395 4.712 4.320 -0.006 0.000 0.249 234 K C -0.956 175.258 176.600 -0.643 0.000 0.966 234 K CA -0.298 55.628 56.287 -0.601 0.000 0.811 234 K CB 1.412 33.447 32.500 -0.775 0.000 1.223 234 K HN 0.608 nan 8.250 nan 0.000 0.438 235 T N -0.165 114.151 114.554 -0.397 0.000 2.881 235 T HA 0.846 5.193 4.350 -0.006 0.000 0.278 235 T C 0.292 174.833 174.700 -0.265 0.000 0.982 235 T CA -0.719 61.182 62.100 -0.331 0.000 0.989 235 T CB 1.614 70.332 68.868 -0.249 0.000 1.058 235 T HN 0.594 nan 8.240 nan 0.000 0.529 236 G N -0.270 108.397 108.800 -0.222 0.000 2.739 236 G HA2 0.525 4.481 3.960 -0.006 0.000 0.292 236 G HA3 0.525 4.481 3.960 -0.006 0.000 0.292 236 G C -1.255 173.588 174.900 -0.094 0.000 1.444 236 G CA -0.802 44.234 45.100 -0.106 0.000 1.144 236 G HN 0.739 nan 8.290 nan 0.000 0.550 237 S N 1.028 116.713 115.700 -0.025 0.000 2.789 237 S HA 0.233 4.699 4.470 -0.006 0.000 0.286 237 S C 0.592 175.262 174.600 0.116 0.000 1.153 237 S CA -0.516 57.700 58.200 0.026 0.000 1.084 237 S CB 1.148 64.357 63.200 0.014 0.000 1.036 237 S HN 0.706 nan 8.310 nan 0.000 0.484 238 c N 1.570 120.262 118.600 0.153 0.000 2.446 238 c HA 0.214 4.781 4.570 -0.006 0.000 0.279 238 c C 2.091 176.268 174.090 0.145 0.000 1.366 238 c CA 0.922 57.347 56.329 0.159 0.000 1.763 238 c CB -1.399 41.219 42.510 0.180 0.000 1.929 238 c HN 1.227 nan 8.230 nan 0.000 0.509 239 G N -0.057 108.840 108.800 0.162 0.000 2.143 239 G HA2 0.101 4.058 3.960 -0.006 0.000 0.248 239 G HA3 0.101 4.058 3.960 -0.006 0.000 0.248 239 G C -0.110 174.830 174.900 0.067 0.000 0.991 239 G CA 0.409 45.571 45.100 0.103 0.000 0.689 239 G HN 1.237 nan 8.290 nan 0.000 0.522 240 A N -1.706 121.181 122.820 0.112 0.000 2.594 240 A HA 0.753 5.070 4.320 -0.006 0.000 0.295 240 A C 0.292 177.993 177.584 0.195 0.000 1.071 240 A CA 0.162 52.246 52.037 0.079 0.000 0.685 240 A CB 0.433 19.519 19.000 0.144 0.000 1.285 240 A HN 1.455 nan 8.150 nan 0.000 0.405 241 Y N 0.124 120.456 120.300 0.053 0.000 3.396 241 Y HA -0.232 4.315 4.550 -0.006 0.000 0.214 241 Y C 1.695 177.652 175.900 0.095 0.000 1.203 241 Y CA 1.810 59.944 58.100 0.057 0.000 1.401 241 Y CB -1.512 36.984 38.460 0.060 0.000 1.409 241 Y HN 2.390 nan 8.280 nan 0.000 0.594 242 G N 0.068 108.976 108.800 0.179 0.000 2.361 242 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.294 242 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.294 242 G C 0.184 175.289 174.900 0.341 0.000 1.004 242 G CA 0.691 45.930 45.100 0.232 0.000 0.870 242 G HN 0.562 nan 8.290 nan 0.000 0.510 243 T N 0.464 115.205 114.554 0.311 0.000 2.749 243 T HA 0.672 5.019 4.350 -0.006 0.000 0.295 243 T C 0.418 175.250 174.700 0.220 0.000 0.936 243 T CA 0.592 62.868 62.100 0.294 0.000 1.060 243 T CB 1.658 70.692 68.868 0.278 0.000 0.904 243 T HN 1.514 nan 8.240 nan 0.000 0.500 244 A N 4.156 127.057 122.820 0.134 0.000 2.606 244 A HA 0.841 5.158 4.320 -0.006 0.000 0.293 244 A C -0.892 176.596 177.584 -0.159 0.000 1.082 244 A CA -1.185 50.816 52.037 -0.060 0.000 0.685 244 A CB 1.607 20.458 19.000 -0.249 0.000 1.284 244 A HN 0.876 nan 8.150 nan 0.000 0.408 245 N N 0.131 118.650 118.700 -0.303 0.000 3.106 245 N HA 0.756 5.492 4.740 -0.006 0.000 0.253 245 N C -1.783 173.438 175.510 -0.483 0.000 1.506 245 N CA -0.506 52.219 53.050 -0.541 0.000 0.876 245 N CB 1.539 39.355 38.487 -1.117 0.000 1.452 245 N HN 0.548 nan 8.380 nan 0.000 0.542 246 D N -2.246 117.841 120.400 -0.521 0.000 2.745 246 D HA 0.377 5.014 4.640 -0.006 0.000 0.221 246 D C -1.994 174.194 176.300 -0.188 0.000 1.237 246 D CA -0.354 53.425 54.000 -0.368 0.000 0.781 246 D CB 0.985 41.628 40.800 -0.261 0.000 1.575 246 D HN 0.570 nan 8.370 nan 0.000 0.482 247 Y N 0.649 120.882 120.300 -0.112 0.000 2.553 247 Y HA 0.964 5.511 4.550 -0.004 0.000 0.347 247 Y C -1.219 174.657 175.900 -0.040 0.000 1.019 247 Y CA -1.244 56.850 58.100 -0.010 0.000 1.032 247 Y CB 1.337 39.858 38.460 0.102 0.000 1.284 247 Y HN 0.554 nan 8.280 nan 0.000 0.466 248 A N 1.218 124.179 122.820 0.235 0.000 2.608 248 A HA 0.728 5.044 4.320 -0.006 0.000 0.292 248 A C -2.174 175.409 177.584 -0.001 0.000 1.066 248 A CA -0.834 51.260 52.037 0.095 0.000 0.676 248 A CB 1.303 20.310 19.000 0.011 0.000 1.277 248 A HN 0.816 nan 8.150 nan 0.000 0.413 249 V N 1.149 120.982 119.914 -0.136 0.000 2.370 249 V HA 0.522 4.639 4.120 -0.006 0.000 0.283 249 V C -0.427 175.341 176.094 -0.543 0.000 1.023 249 V CA -0.474 61.571 62.300 -0.425 0.000 0.857 249 V CB 1.214 32.646 31.823 -0.651 0.000 0.985 249 V HN 0.657 nan 8.190 nan 0.000 0.443 250 V N 4.239 123.867 119.914 -0.476 0.000 2.384 250 V HA 0.408 4.525 4.120 -0.006 0.000 0.287 250 V C -0.649 175.204 176.094 -0.402 0.000 1.020 250 V CA -0.648 61.497 62.300 -0.259 0.000 0.850 250 V CB 1.935 33.752 31.823 -0.011 0.000 0.987 250 V HN 0.837 nan 8.190 nan 0.000 0.436 251 W N 5.948 127.202 121.300 -0.077 0.000 2.295 251 W HA 0.370 5.025 4.660 -0.008 0.000 0.333 251 W C -2.558 173.743 176.519 -0.362 0.000 0.990 251 W CA -2.255 54.985 57.345 -0.175 0.000 1.453 251 W CB 1.351 30.750 29.460 -0.103 0.000 1.263 251 W HN 0.393 nan 8.180 nan 0.000 0.380 252 P HA 0.065 nan 4.420 nan 0.000 0.274 252 P C 0.294 177.216 177.300 -0.631 0.000 1.231 252 P CA -0.189 62.069 63.100 -1.403 0.000 0.790 252 P CB 1.004 31.689 31.700 -1.693 0.000 0.951 256 R N -0.005 120.437 120.500 -0.097 0.000 2.774 256 R HA 0.804 5.140 4.340 -0.006 0.000 0.272 256 R C -0.569 175.691 176.300 -0.067 0.000 1.000 256 R CA -0.744 55.292 56.100 -0.107 0.000 0.906 256 R CB 1.701 31.879 30.300 -0.202 0.000 1.227 256 R HN 0.109 nan 8.270 nan 0.000 0.468 257 A N 2.257 125.044 122.820 -0.055 0.000 2.406 257 A HA 0.402 4.719 4.320 -0.006 0.000 0.243 257 A C -2.201 175.325 177.584 -0.096 0.000 1.082 257 A CA -0.990 51.032 52.037 -0.024 0.000 0.786 257 A CB -0.301 18.684 19.000 -0.024 0.000 1.029 257 A HN 0.330 nan 8.150 nan 0.000 0.495 258 P HA 0.343 nan 4.420 nan 0.000 0.269 258 P C -0.994 176.137 177.300 -0.281 0.000 1.215 258 P CA -0.070 62.796 63.100 -0.390 0.000 0.780 258 P CB 0.341 31.705 31.700 -0.561 0.000 0.898 259 L N 2.633 123.666 121.223 -0.316 0.000 2.342 259 L HA 0.441 4.777 4.340 -0.006 0.000 0.271 259 L C -0.263 176.511 176.870 -0.159 0.000 1.008 259 L CA -0.296 54.441 54.840 -0.172 0.000 0.818 259 L CB 1.166 43.158 42.059 -0.112 0.000 1.296 259 L HN 0.244 nan 8.230 nan 0.000 0.427 260 I N 4.426 124.966 120.570 -0.051 0.000 2.362 260 I HA 0.421 4.588 4.170 -0.006 0.000 0.289 260 I C -0.498 175.672 176.117 0.088 0.000 0.994 260 I CA -0.378 60.930 61.300 0.013 0.000 1.158 260 I CB 1.535 39.582 38.000 0.078 0.000 1.315 260 I HN 0.294 nan 8.210 nan 0.000 0.451 261 I N 4.412 125.040 120.570 0.097 0.000 2.509 261 I HA 0.378 4.544 4.170 -0.006 0.000 0.293 261 I C 0.145 176.383 176.117 0.202 0.000 1.020 261 I CA -0.509 60.870 61.300 0.130 0.000 1.088 261 I CB 1.836 39.881 38.000 0.075 0.000 1.267 261 I HN 0.447 nan 8.210 nan 0.000 0.430 262 S N 5.341 121.188 115.700 0.245 0.000 2.733 262 S HA 0.693 5.160 4.470 -0.006 0.000 0.294 262 S C -1.116 173.640 174.600 0.260 0.000 1.149 262 S CA -0.357 58.035 58.200 0.321 0.000 1.034 262 S CB 0.976 64.400 63.200 0.374 0.000 1.015 262 S HN 0.307 nan 8.310 nan 0.000 0.486 263 V N 6.200 126.195 119.914 0.136 0.000 2.483 263 V HA 0.567 4.684 4.120 -0.006 0.000 0.297 263 V C -1.496 174.473 176.094 -0.208 0.000 1.027 263 V CA -0.574 61.730 62.300 0.006 0.000 0.855 263 V CB 1.162 32.943 31.823 -0.070 0.000 0.995 263 V HN 0.854 nan 8.190 nan 0.000 0.424 264 Y N 2.258 122.381 120.300 -0.296 0.000 2.425 264 Y HA 0.756 5.304 4.550 -0.004 0.000 0.344 264 Y C 0.507 176.130 175.900 -0.463 0.000 0.969 264 Y CA -0.636 57.221 58.100 -0.404 0.000 1.052 264 Y CB 2.602 40.684 38.460 -0.632 0.000 1.215 264 Y HN 0.751 nan 8.280 nan 0.000 0.451 265 T N -1.246 113.317 114.554 0.015 0.000 2.896 265 T HA 0.839 5.186 4.350 -0.006 0.000 0.297 265 T C -0.752 174.244 174.700 0.494 0.000 1.108 265 T CA -0.778 61.473 62.100 0.253 0.000 1.004 265 T CB 2.216 71.104 68.868 0.033 0.000 1.159 265 T HN 0.621 nan 8.240 nan 0.000 0.499 266 T N 0.136 115.058 114.554 0.614 0.000 2.786 266 T HA 0.610 4.957 4.350 -0.006 0.000 0.316 266 T C -1.810 173.104 174.700 0.357 0.000 1.503 266 T CA -0.745 61.631 62.100 0.459 0.000 1.019 266 T CB 1.781 70.864 68.868 0.359 0.000 1.415 266 T HN 0.863 nan 8.240 nan 0.000 0.496 267 K N 1.018 121.553 120.400 0.225 0.000 2.433 267 K HA 0.524 4.841 4.320 -0.006 0.000 0.252 267 K C 0.122 176.821 176.600 0.164 0.000 1.015 267 K CA -0.877 55.457 56.287 0.079 0.000 0.860 267 K CB 1.150 33.627 32.500 -0.039 0.000 1.359 267 K HN 0.407 nan 8.250 nan 0.000 0.452 268 N N 0.489 119.257 118.700 0.113 0.000 2.299 268 N HA 0.017 4.754 4.740 -0.006 0.000 0.187 268 N C -1.003 174.664 175.510 0.262 0.000 1.099 268 N CA 0.265 53.418 53.050 0.172 0.000 0.867 268 N CB 0.429 38.959 38.487 0.071 0.000 0.974 268 N HN 0.350 nan 8.380 nan 0.000 0.477 269 E N 0.133 120.424 120.200 0.151 0.000 2.174 269 E HA 0.153 4.499 4.350 -0.006 0.000 0.282 269 E C 0.575 177.015 176.600 -0.266 0.000 0.992 269 E CA -0.276 56.122 56.400 -0.004 0.000 0.803 269 E CB 1.793 31.462 29.700 -0.051 0.000 1.090 269 E HN 0.011 nan 8.360 nan 0.000 0.396 270 K N 2.795 122.851 120.400 -0.574 0.000 2.147 270 K HA -0.158 4.159 4.320 -0.006 0.000 0.205 270 K C 1.249 177.518 176.600 -0.552 0.000 1.049 270 K CA 1.299 56.863 56.287 -1.205 0.000 0.936 270 K CB 0.340 32.330 32.500 -0.850 0.000 0.722 270 K HN 0.545 nan 8.250 nan 0.000 0.446 271 E N 0.316 120.338 120.200 -0.297 0.000 2.474 271 E HA 0.043 4.389 4.350 -0.006 0.000 0.194 271 E C 0.033 176.559 176.600 -0.123 0.000 1.041 271 E CA 0.135 56.430 56.400 -0.175 0.000 0.874 271 E CB -0.113 29.514 29.700 -0.123 0.000 0.914 271 E HN 0.238 nan 8.360 nan 0.000 0.498 272 A N 1.459 124.210 122.820 -0.115 0.000 2.531 272 A HA 0.401 4.718 4.320 -0.006 0.000 0.236 272 A C 0.543 178.105 177.584 -0.037 0.000 1.062 272 A CA 0.521 52.518 52.037 -0.066 0.000 0.760 272 A CB 0.010 18.975 19.000 -0.058 0.000 0.995 272 A HN 0.413 nan 8.150 nan 0.000 0.501 273 K N 2.422 122.803 120.400 -0.032 0.000 2.098 273 K HA 0.512 4.828 4.320 -0.006 0.000 0.261 273 K C 0.342 176.974 176.600 0.053 0.000 0.987 273 K CA 0.084 56.337 56.287 -0.057 0.000 0.916 273 K CB 0.135 32.574 32.500 -0.102 0.000 1.039 273 K HN 1.089 nan 8.250 nan 0.000 0.455 274 H N -0.743 118.393 119.070 0.110 0.000 2.607 274 H HA 0.363 4.914 4.556 -0.008 0.000 0.367 274 H C -0.970 174.450 175.328 0.154 0.000 1.181 274 H CA -0.263 55.884 56.048 0.164 0.000 1.402 274 H CB 1.060 30.890 29.762 0.113 0.000 1.474 274 H HN 0.664 nan 8.280 nan 0.000 0.596 275 E N 1.870 122.314 120.200 0.405 0.000 2.207 275 E HA 0.056 4.403 4.350 -0.006 0.000 0.250 275 E C -0.356 176.296 176.600 0.087 0.000 0.890 275 E CA -0.619 55.931 56.400 0.250 0.000 0.749 275 E CB 1.268 31.136 29.700 0.280 0.000 1.193 275 E HN 0.618 nan 8.360 nan 0.000 0.423 276 D N 2.364 122.821 120.400 0.094 0.000 2.123 276 D HA -0.175 4.462 4.640 -0.006 0.000 0.196 276 D C 1.273 177.542 176.300 -0.051 0.000 0.992 276 D CA 1.328 55.316 54.000 -0.021 0.000 0.833 276 D CB 0.253 41.051 40.800 -0.003 0.000 0.954 276 D HN 0.305 nan 8.370 nan 0.000 0.455 277 K N 0.319 120.707 120.400 -0.021 0.000 2.103 277 K HA -0.081 4.236 4.320 -0.006 0.000 0.207 277 K C 2.151 178.706 176.600 -0.075 0.000 1.048 277 K CA 0.558 56.822 56.287 -0.038 0.000 0.930 277 K CB -0.022 32.472 32.500 -0.010 0.000 0.716 277 K HN 0.030 nan 8.250 nan 0.000 0.444 278 V N 1.650 121.500 119.914 -0.108 0.000 2.358 278 V HA -0.223 3.894 4.120 -0.006 0.000 0.246 278 V C 2.151 178.111 176.094 -0.223 0.000 1.047 278 V CA 1.515 63.691 62.300 -0.206 0.000 1.035 278 V CB -0.330 31.230 31.823 -0.439 0.000 0.658 278 V HN 0.267 nan 8.190 nan 0.000 0.452 279 I N 0.435 120.876 120.570 -0.215 0.000 2.179 279 I HA -0.242 3.925 4.170 -0.006 0.000 0.242 279 I C 2.674 178.708 176.117 -0.138 0.000 1.088 279 I CA 1.522 62.709 61.300 -0.188 0.000 1.357 279 I CB -0.564 37.319 38.000 -0.193 0.000 1.051 279 I HN 0.294 nan 8.210 nan 0.000 0.409 280 A N 0.350 123.098 122.820 -0.120 0.000 1.902 280 A HA -0.268 4.048 4.320 -0.006 0.000 0.217 280 A C 2.204 179.728 177.584 -0.099 0.000 1.181 280 A CA 2.078 54.055 52.037 -0.100 0.000 0.623 280 A CB -0.539 18.409 19.000 -0.087 0.000 0.818 280 A HN 0.410 nan 8.150 nan 0.000 0.443 281 E N 0.224 120.364 120.200 -0.101 0.000 2.150 281 E HA -0.012 4.335 4.350 -0.006 0.000 0.193 281 E C 1.938 178.473 176.600 -0.107 0.000 0.985 281 E CA 1.404 57.745 56.400 -0.100 0.000 0.814 281 E CB -0.433 29.215 29.700 -0.087 0.000 0.752 281 E HN 0.465 nan 8.360 nan 0.000 0.466 282 A N -0.128 122.630 122.820 -0.103 0.000 1.930 282 A HA -0.146 4.171 4.320 -0.006 0.000 0.217 282 A C 2.406 179.945 177.584 -0.076 0.000 1.175 282 A CA 1.824 53.815 52.037 -0.078 0.000 0.627 282 A CB -0.930 18.036 19.000 -0.056 0.000 0.815 282 A HN 0.327 nan 8.150 nan 0.000 0.443 283 S N -0.670 114.985 115.700 -0.075 0.000 2.355 283 S HA -0.187 4.279 4.470 -0.006 0.000 0.222 283 S C 2.244 176.785 174.600 -0.098 0.000 1.031 283 S CA 1.390 59.552 58.200 -0.063 0.000 0.993 283 S CB -0.406 62.762 63.200 -0.053 0.000 0.859 283 S HN 0.609 nan 8.310 nan 0.000 0.453 284 R N 0.401 120.831 120.500 -0.116 0.000 2.083 284 R HA -0.069 4.268 4.340 -0.006 0.000 0.237 284 R C 2.263 178.455 176.300 -0.180 0.000 1.137 284 R CA 1.937 57.954 56.100 -0.138 0.000 0.951 284 R CB -0.572 29.649 30.300 -0.133 0.000 0.851 284 R HN 0.526 nan 8.270 nan 0.000 0.434 285 I N 0.818 121.259 120.570 -0.214 0.000 2.163 285 I HA -0.288 3.879 4.170 -0.006 0.000 0.243 285 I C 2.674 178.462 176.117 -0.549 0.000 1.085 285 I CA 1.452 62.555 61.300 -0.327 0.000 1.347 285 I CB -0.486 37.331 38.000 -0.305 0.000 1.044 285 I HN 0.303 nan 8.210 nan 0.000 0.408 286 A N 1.129 123.631 122.820 -0.530 0.000 1.865 286 A HA -0.206 4.110 4.320 -0.006 0.000 0.217 286 A C 2.316 179.714 177.584 -0.311 0.000 1.191 286 A CA 1.738 53.425 52.037 -0.584 0.000 0.623 286 A CB -0.956 17.976 19.000 -0.113 0.000 0.826 286 A HN 0.400 nan 8.150 nan 0.000 0.444 287 I N -0.175 120.298 120.570 -0.161 0.000 2.208 287 I HA -0.231 3.935 4.170 -0.006 0.000 0.245 287 I C 1.349 177.427 176.117 -0.065 0.000 1.097 287 I CA 1.533 62.803 61.300 -0.050 0.000 1.363 287 I CB -0.391 37.623 38.000 0.024 0.000 1.051 287 I HN 0.242 nan 8.210 nan 0.000 0.413 288 D N 0.446 120.765 120.400 -0.136 0.000 2.355 288 D HA -0.021 4.615 4.640 -0.006 0.000 0.218 288 D C 0.747 176.966 176.300 -0.135 0.000 1.004 288 D CA 0.704 54.634 54.000 -0.116 0.000 0.880 288 D CB -0.119 40.603 40.800 -0.129 0.000 0.911 288 D HN 0.365 nan 8.370 nan 0.000 0.528 289 N N 0.427 118.995 118.700 -0.220 0.000 2.497 289 N HA 0.122 4.859 4.740 -0.006 0.000 0.284 289 N C -0.278 175.215 175.510 -0.027 0.000 1.459 289 N CA -0.093 52.855 53.050 -0.171 0.000 0.899 289 N CB 1.475 39.765 38.487 -0.329 0.000 1.316 289 N HN 0.101 nan 8.380 nan 0.000 0.500 290 L N 0.978 122.196 121.223 -0.009 0.000 2.416 290 L HA 0.239 4.575 4.340 -0.006 0.000 0.272 290 L C 0.597 177.500 176.870 0.056 0.000 1.161 290 L CA 0.641 55.510 54.840 0.048 0.000 0.845 290 L CB 0.542 42.611 42.059 0.016 0.000 1.119 290 L HN 0.027 nan 8.230 nan 0.000 0.464 291 K N 0.000 120.442 120.400 0.070 0.000 2.780 291 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 291 K CA 0.000 56.319 56.287 0.053 0.000 0.838 291 K CB 0.000 32.541 32.500 0.069 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543