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 2ba1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 R N 2.474 123.018 120.500 0.075 0.000 2.297 2 R HA 0.196 4.536 4.340 -0.000 0.000 0.197 2 R C 0.038 176.385 176.300 0.079 0.000 0.943 2 R CA 0.141 56.271 56.100 0.050 0.000 1.038 2 R CB 0.212 30.530 30.300 0.030 0.000 0.957 2 R HN 0.531 nan 8.270 nan 0.000 0.484 3 F N 1.960 121.901 119.950 -0.015 0.000 2.572 3 F HA 0.112 4.639 4.527 -0.000 0.000 0.370 3 F C 0.153 175.948 175.800 -0.008 0.000 1.103 3 F CA -0.571 57.424 58.000 -0.009 0.000 1.286 3 F CB 0.573 39.571 39.000 -0.004 0.000 1.105 3 F HN -0.251 nan 8.300 nan 0.000 0.583 4 V N 5.634 125.023 119.914 -0.874 0.000 3.007 4 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 4 V C -0.785 174.777 176.094 -0.887 0.000 1.120 4 V CA -1.218 60.673 62.300 -0.682 0.000 0.980 4 V CB 2.009 33.645 31.823 -0.312 0.000 1.033 4 V HN 0.796 nan 8.190 nan 0.000 0.429 5 M N 3.257 122.552 119.600 -0.508 0.000 2.598 5 M HA 0.610 5.089 4.480 -0.000 0.000 0.317 5 M C -2.764 173.468 176.300 -0.114 0.000 1.201 5 M CA -2.355 52.772 55.300 -0.287 0.000 0.971 5 M CB 1.994 34.523 32.600 -0.118 0.000 1.657 5 M HN 0.544 nan 8.290 nan 0.000 0.470 6 P HA 0.184 nan 4.420 nan 0.000 0.271 6 P C 0.560 177.905 177.300 0.074 0.000 1.220 6 P CA 0.728 63.854 63.100 0.043 0.000 0.768 6 P CB 0.758 32.487 31.700 0.048 0.000 0.848 7 G N 2.605 111.494 108.800 0.147 0.000 2.284 7 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 7 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 7 G C -0.159 174.880 174.900 0.231 0.000 1.009 7 G CA -0.347 44.847 45.100 0.157 0.000 0.625 7 G HN 0.505 nan 8.290 nan 0.000 0.501 8 D N 1.356 121.828 120.400 0.120 0.000 2.458 8 D HA 0.322 4.961 4.640 -0.000 0.000 0.243 8 D C 0.883 177.213 176.300 0.049 0.000 1.146 8 D CA 0.101 54.140 54.000 0.065 0.000 0.877 8 D CB 0.580 41.355 40.800 -0.042 0.000 1.176 8 D HN 0.310 nan 8.370 nan 0.000 0.461 9 R N 2.885 123.369 120.500 -0.028 0.000 2.347 9 R HA 0.173 4.513 4.340 -0.000 0.000 0.304 9 R C 1.040 177.183 176.300 -0.263 0.000 1.072 9 R CA -0.196 55.704 56.100 -0.333 0.000 0.980 9 R CB 0.529 30.634 30.300 -0.326 0.000 0.986 9 R HN 0.503 nan 8.270 nan 0.000 0.448 10 I N 1.639 122.014 120.570 -0.324 0.000 2.731 10 I HA 0.172 4.342 4.170 -0.000 0.000 0.260 10 I C 1.117 177.158 176.117 -0.127 0.000 1.138 10 I CA 0.636 61.806 61.300 -0.218 0.000 1.461 10 I CB 0.337 38.198 38.000 -0.231 0.000 1.128 10 I HN 0.796 nan 8.210 nan 0.000 0.438 11 G N 0.144 108.862 108.800 -0.138 0.000 2.336 11 G HA2 0.128 4.088 3.960 -0.000 0.000 0.300 11 G HA3 0.128 4.088 3.960 -0.000 0.000 0.300 11 G C -0.879 173.984 174.900 -0.062 0.000 1.375 11 G CA -0.246 44.857 45.100 0.005 0.000 0.885 11 G HN 0.116 nan 8.290 nan 0.000 0.599 12 S N -0.362 115.301 115.700 -0.063 0.000 2.572 12 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 12 S C 1.593 176.159 174.600 -0.058 0.000 1.341 12 S CA 0.824 58.975 58.200 -0.083 0.000 1.043 12 S CB 1.596 64.745 63.200 -0.085 0.000 0.887 12 S HN 2.196 nan 8.310 nan 0.000 0.516 13 A N 1.795 124.590 122.820 -0.043 0.000 2.248 13 A HA 0.021 4.341 4.320 -0.000 0.000 0.210 13 A C 1.752 179.314 177.584 -0.037 0.000 1.174 13 A CA 0.891 52.919 52.037 -0.015 0.000 0.750 13 A CB -0.708 18.294 19.000 0.002 0.000 0.780 13 A HN 0.961 nan 8.150 nan 0.000 0.478 14 E N 0.044 120.198 120.200 -0.076 0.000 2.102 14 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 14 E C 1.810 178.311 176.600 -0.164 0.000 0.971 14 E CA 0.974 57.318 56.400 -0.094 0.000 0.821 14 E CB -0.172 29.474 29.700 -0.089 0.000 0.777 14 E HN 0.925 nan 8.360 nan 0.000 0.460 15 E N 0.216 120.243 120.200 -0.288 0.000 2.208 15 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 15 E C -0.022 176.137 176.600 -0.735 0.000 0.988 15 E CA 0.755 56.808 56.400 -0.579 0.000 0.828 15 E CB -0.038 29.154 29.700 -0.846 0.000 0.763 15 E HN 0.251 nan 8.360 nan 0.000 0.478 16 Y N -0.200 120.073 120.300 -0.044 0.000 2.553 16 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 16 Y C -0.444 175.436 175.900 -0.032 0.000 1.019 16 Y CA -1.511 56.565 58.100 -0.039 0.000 1.032 16 Y CB 1.919 40.349 38.460 -0.050 0.000 1.284 16 Y HN -0.296 nan 8.280 nan 0.000 0.466 17 V N 3.109 123.114 119.914 0.152 0.000 2.432 17 V HA 0.113 4.232 4.120 -0.000 0.000 0.271 17 V C 0.195 176.330 176.094 0.068 0.000 1.046 17 V CA -1.049 61.299 62.300 0.079 0.000 0.945 17 V CB 1.050 32.907 31.823 0.056 0.000 0.992 17 V HN 0.595 nan 8.190 nan 0.000 0.471 18 K N 4.170 124.602 120.400 0.053 0.000 2.430 18 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 18 K C 0.370 176.991 176.600 0.035 0.000 1.063 18 K CA 0.412 56.724 56.287 0.042 0.000 1.071 18 K CB 0.238 32.769 32.500 0.051 0.000 0.899 18 K HN 0.871 nan 8.250 nan 0.000 0.473 19 G N 3.461 112.274 108.800 0.022 0.000 2.938 19 G HA2 0.223 4.183 3.960 -0.000 0.000 0.258 19 G HA3 0.223 4.183 3.960 -0.000 0.000 0.258 19 G C -1.110 173.803 174.900 0.021 0.000 1.356 19 G CA -0.690 44.420 45.100 0.017 0.000 1.052 19 G HN 0.677 nan 8.290 nan 0.000 0.550 20 E N -0.518 119.692 120.200 0.017 0.000 2.415 20 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 20 E C 0.973 177.586 176.600 0.021 0.000 0.995 20 E CA 1.189 57.602 56.400 0.022 0.000 0.915 20 E CB 0.722 30.432 29.700 0.017 0.000 0.951 20 E HN 1.060 nan 8.360 nan 0.000 0.449 21 G N 1.622 110.445 108.800 0.038 0.000 2.143 21 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 21 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 21 G C -0.085 174.851 174.900 0.061 0.000 0.981 21 G CA 0.073 45.199 45.100 0.043 0.000 0.665 21 G HN 0.388 nan 8.290 nan 0.000 0.528 22 V N 0.230 120.190 119.914 0.076 0.000 2.876 22 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 22 V C -0.261 175.933 176.094 0.167 0.000 1.085 22 V CA -0.728 61.618 62.300 0.076 0.000 0.945 22 V CB 1.987 33.812 31.823 0.003 0.000 1.017 22 V HN 0.819 nan 8.190 nan 0.000 0.428 23 Y N 0.440 120.795 120.300 0.092 0.000 2.576 23 Y HA 0.852 5.401 4.550 -0.000 0.000 0.346 23 Y C -0.626 175.370 175.900 0.160 0.000 1.018 23 Y CA -1.163 56.995 58.100 0.096 0.000 1.050 23 Y CB 1.685 40.186 38.460 0.068 0.000 1.280 23 Y HN 0.675 nan 8.280 nan 0.000 0.474 24 E N 1.405 121.768 120.200 0.273 0.000 2.207 24 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 24 E C -1.649 175.133 176.600 0.303 0.000 0.927 24 E CA -0.819 55.697 56.400 0.194 0.000 0.799 24 E CB 1.726 31.500 29.700 0.124 0.000 1.172 24 E HN 0.799 nan 8.360 nan 0.000 0.404 25 E N 2.095 122.464 120.200 0.281 0.000 2.481 25 E HA 0.327 4.677 4.350 -0.000 0.000 0.301 25 E C -0.550 176.188 176.600 0.231 0.000 0.948 25 E CA 0.200 56.755 56.400 0.258 0.000 0.804 25 E CB 0.984 30.852 29.700 0.281 0.000 1.265 25 E HN 0.765 nan 8.360 nan 0.000 0.406 26 G N 2.753 111.638 108.800 0.142 0.000 2.283 26 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.280 26 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.280 26 G C 0.898 175.854 174.900 0.092 0.000 1.029 26 G CA 0.817 45.983 45.100 0.110 0.000 0.840 26 G HN 1.629 nan 8.290 nan 0.000 0.505 27 G N -1.770 107.078 108.800 0.080 0.000 2.160 27 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.251 27 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.251 27 G C -0.039 174.868 174.900 0.011 0.000 1.008 27 G CA 0.900 46.024 45.100 0.040 0.000 0.724 27 G HN 1.003 nan 8.290 nan 0.000 0.514 28 E N -0.522 119.698 120.200 0.033 0.000 2.238 28 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 28 E C 0.137 176.600 176.600 -0.228 0.000 0.887 28 E CA -0.766 55.551 56.400 -0.138 0.000 0.769 28 E CB 1.858 31.442 29.700 -0.195 0.000 1.187 28 E HN 0.256 nan 8.360 nan 0.000 0.416 29 L N 2.979 123.977 121.223 -0.375 0.000 2.289 29 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 29 L C -0.509 175.973 176.870 -0.646 0.000 1.049 29 L CA -0.406 54.241 54.840 -0.321 0.000 0.804 29 L CB 0.330 42.301 42.059 -0.145 0.000 1.195 29 L HN 0.377 nan 8.230 nan 0.000 0.428 30 F N 0.873 120.542 119.950 -0.468 0.000 2.611 30 F HA 0.678 5.205 4.527 -0.000 0.000 0.324 30 F C 0.350 175.931 175.800 -0.364 0.000 1.061 30 F CA -0.821 56.886 58.000 -0.487 0.000 0.954 30 F CB 1.625 40.139 39.000 -0.810 0.000 1.301 30 F HN 0.372 nan 8.300 nan 0.000 0.482 31 A N 0.306 123.136 122.820 0.016 0.000 2.309 31 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 31 A C 0.360 178.047 177.584 0.171 0.000 1.165 31 A CA 0.216 52.272 52.037 0.031 0.000 0.821 31 A CB 0.605 19.584 19.000 -0.035 0.000 1.102 31 A HN 0.982 nan 8.150 nan 0.000 0.500 32 A N 2.092 125.035 122.820 0.205 0.000 2.140 32 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 32 A C 0.809 178.454 177.584 0.101 0.000 1.181 32 A CA 1.161 53.345 52.037 0.245 0.000 0.824 32 A CB -0.364 18.789 19.000 0.256 0.000 0.879 32 A HN 1.797 nan 8.150 nan 0.000 0.480 33 V N -4.327 115.621 119.914 0.057 0.000 3.074 33 V HA 0.895 5.014 4.120 -0.000 0.000 0.314 33 V C -0.107 175.976 176.094 -0.019 0.000 1.117 33 V CA -0.942 61.372 62.300 0.023 0.000 1.014 33 V CB 1.125 32.963 31.823 0.024 0.000 1.057 33 V HN 0.577 nan 8.190 nan 0.000 0.438 34 A N 0.597 123.407 122.820 -0.016 0.000 2.309 34 A HA 1.007 5.327 4.320 -0.000 0.000 0.298 34 A C 0.581 178.159 177.584 -0.010 0.000 1.165 34 A CA 0.394 52.393 52.037 -0.064 0.000 0.821 34 A CB 0.407 19.433 19.000 0.042 0.000 1.102 34 A HN 2.573 nan 8.150 nan 0.000 0.500 35 G N 0.748 109.507 108.800 -0.068 0.000 2.344 35 G HA2 0.318 4.278 3.960 -0.000 0.000 0.282 35 G HA3 0.318 4.278 3.960 -0.000 0.000 0.282 35 G C -1.106 173.813 174.900 0.031 0.000 1.281 35 G CA -0.654 44.480 45.100 0.056 0.000 0.877 35 G HN 0.763 nan 8.290 nan 0.000 0.494 36 K N 0.841 121.271 120.400 0.050 0.000 2.258 36 K HA 0.449 4.769 4.320 -0.000 0.000 0.284 36 K C -0.227 176.361 176.600 -0.021 0.000 1.051 36 K CA -0.627 55.681 56.287 0.034 0.000 0.923 36 K CB 0.816 33.342 32.500 0.044 0.000 1.046 36 K HN 0.446 nan 8.250 nan 0.000 0.474 37 L N 6.661 127.856 121.223 -0.047 0.000 2.313 37 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 37 L C -1.136 175.688 176.870 -0.077 0.000 1.092 37 L CA -0.219 54.571 54.840 -0.083 0.000 0.831 37 L CB 0.419 42.410 42.059 -0.114 0.000 1.159 37 L HN 0.623 nan 8.230 nan 0.000 0.442 38 I N 6.182 126.702 120.570 -0.083 0.000 2.498 38 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 38 I C -0.022 176.032 176.117 -0.106 0.000 1.032 38 I CA -0.083 61.172 61.300 -0.074 0.000 1.073 38 I CB 1.982 39.956 38.000 -0.042 0.000 1.251 38 I HN 0.408 nan 8.210 nan 0.000 0.426 39 I N 6.338 126.842 120.570 -0.110 0.000 2.503 39 I HA 0.302 4.472 4.170 -0.000 0.000 0.277 39 I C -0.105 175.987 176.117 -0.040 0.000 1.078 39 I CA -0.570 60.654 61.300 -0.125 0.000 1.184 39 I CB 0.392 38.261 38.000 -0.217 0.000 1.353 39 I HN 0.469 nan 8.210 nan 0.000 0.490 40 K N 6.422 126.809 120.400 -0.022 0.000 2.281 40 K HA 0.165 4.484 4.320 -0.000 0.000 0.272 40 K C -0.615 175.997 176.600 0.019 0.000 1.048 40 K CA -0.238 56.050 56.287 0.001 0.000 0.898 40 K CB 0.628 33.126 32.500 -0.003 0.000 1.128 40 K HN 0.423 nan 8.250 nan 0.000 0.460 41 D N 4.778 125.196 120.400 0.030 0.000 2.746 41 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 41 D C -0.016 176.319 176.300 0.059 0.000 1.140 41 D CA 0.600 54.623 54.000 0.037 0.000 0.707 41 D CB -0.376 40.438 40.800 0.024 0.000 1.034 41 D HN 0.892 nan 8.370 nan 0.000 0.423 42 R N -3.249 117.312 120.500 0.102 0.000 3.943 42 R HA -0.242 4.098 4.340 -0.000 0.000 0.459 42 R C 0.201 176.616 176.300 0.192 0.000 0.939 42 R CA 1.260 57.465 56.100 0.174 0.000 1.515 42 R CB -1.745 28.606 30.300 0.086 0.000 2.164 42 R HN 0.326 nan 8.270 nan 0.000 0.516 43 V N 2.016 121.985 119.914 0.092 0.000 2.372 43 V HA 0.462 4.582 4.120 -0.000 0.000 0.261 43 V C 0.858 176.947 176.094 -0.009 0.000 1.055 43 V CA 0.083 62.414 62.300 0.052 0.000 0.930 43 V CB 1.195 33.035 31.823 0.029 0.000 1.031 43 V HN 0.307 nan 8.190 nan 0.000 0.479 44 A N 6.379 129.171 122.820 -0.047 0.000 2.320 44 A HA 0.745 5.065 4.320 -0.000 0.000 0.287 44 A C 0.067 177.596 177.584 -0.093 0.000 1.181 44 A CA -0.473 51.465 52.037 -0.165 0.000 0.831 44 A CB 0.453 19.251 19.000 -0.336 0.000 1.102 44 A HN 0.975 nan 8.150 nan 0.000 0.513 45 K N 0.420 120.767 120.400 -0.089 0.000 2.509 45 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 45 K C -1.670 174.897 176.600 -0.056 0.000 0.987 45 K CA -0.793 55.464 56.287 -0.052 0.000 0.868 45 K CB 1.837 34.322 32.500 -0.026 0.000 1.421 45 K HN 0.270 nan 8.250 nan 0.000 0.444 46 V N 1.316 121.209 119.914 -0.035 0.000 2.495 46 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 46 V C -0.712 175.374 176.094 -0.013 0.000 1.031 46 V CA -0.770 61.509 62.300 -0.035 0.000 0.871 46 V CB 1.541 33.340 31.823 -0.040 0.000 0.988 46 V HN 0.790 nan 8.190 nan 0.000 0.432 47 E N 2.530 122.727 120.200 -0.006 0.000 1.932 47 E HA 0.183 4.533 4.350 -0.000 0.000 0.275 47 E C 0.210 176.821 176.600 0.019 0.000 1.159 47 E CA -0.028 56.377 56.400 0.008 0.000 0.905 47 E CB 0.983 30.691 29.700 0.013 0.000 1.059 47 E HN 0.650 nan 8.360 nan 0.000 0.400 48 S N 2.674 118.385 115.700 0.019 0.000 2.558 48 S HA -0.054 4.416 4.470 -0.000 0.000 0.287 48 S C 1.342 175.966 174.600 0.040 0.000 1.321 48 S CA -0.305 57.912 58.200 0.027 0.000 1.048 48 S CB 0.328 63.542 63.200 0.024 0.000 0.844 48 S HN 0.554 nan 8.310 nan 0.000 0.512 49 I N 1.812 122.415 120.570 0.055 0.000 3.111 49 I HA 0.228 4.398 4.170 -0.000 0.000 0.272 49 I C 0.906 177.048 176.117 0.042 0.000 1.268 49 I CA 0.338 61.675 61.300 0.062 0.000 1.467 49 I CB -0.025 38.029 38.000 0.089 0.000 1.087 49 I HN 0.414 nan 8.210 nan 0.000 0.467 50 S N 2.898 118.619 115.700 0.035 0.000 2.440 50 S HA 0.376 4.846 4.470 -0.000 0.000 0.142 50 S C -2.494 172.120 174.600 0.024 0.000 1.578 50 S CA -1.117 57.100 58.200 0.027 0.000 1.260 50 S CB 0.291 63.507 63.200 0.027 0.000 1.407 50 S HN 0.096 nan 8.310 nan 0.000 0.392 51 P HA 0.194 nan 4.420 nan 0.000 0.267 51 P C -0.635 176.677 177.300 0.019 0.000 1.200 51 P CA -0.117 62.994 63.100 0.020 0.000 0.772 51 P CB 0.535 32.245 31.700 0.017 0.000 0.855 52 I N 4.714 125.296 120.570 0.020 0.000 2.337 52 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 52 I C -1.624 174.505 176.117 0.021 0.000 1.041 52 I CA -2.374 58.938 61.300 0.020 0.000 1.199 52 I CB 1.202 39.213 38.000 0.018 0.000 1.370 52 I HN 0.201 nan 8.210 nan 0.000 0.470 53 P HA -0.039 nan 4.420 nan 0.000 0.265 53 P C -0.570 176.747 177.300 0.028 0.000 1.187 53 P CA 0.196 63.312 63.100 0.027 0.000 0.766 53 P CB 1.090 32.810 31.700 0.033 0.000 0.820 54 E N 3.125 123.341 120.200 0.027 0.000 2.182 54 E HA 0.251 4.601 4.350 -0.000 0.000 0.258 54 E C -0.282 176.336 176.600 0.029 0.000 0.879 54 E CA -0.813 55.602 56.400 0.026 0.000 0.754 54 E CB 0.688 30.401 29.700 0.022 0.000 1.162 54 E HN 0.382 nan 8.360 nan 0.000 0.419 55 I N 6.051 126.640 120.570 0.033 0.000 2.705 55 I HA -0.047 4.123 4.170 -0.000 0.000 0.291 55 I C 0.915 177.050 176.117 0.030 0.000 1.146 55 I CA -0.030 61.292 61.300 0.037 0.000 1.383 55 I CB -0.449 37.574 38.000 0.039 0.000 1.454 55 I HN 0.309 nan 8.210 nan 0.000 0.581 56 V N 3.367 123.298 119.914 0.029 0.000 3.653 56 V HA 0.400 4.520 4.120 -0.000 0.000 0.281 56 V C 0.341 176.451 176.094 0.025 0.000 1.132 56 V CA -1.000 61.315 62.300 0.024 0.000 0.915 56 V CB 0.847 32.683 31.823 0.021 0.000 1.241 56 V HN 0.634 nan 8.190 nan 0.000 0.441 57 K N 0.025 120.438 120.400 0.022 0.000 2.297 57 K HA 0.502 4.821 4.320 -0.000 0.000 0.286 57 K C 0.749 177.362 176.600 0.021 0.000 1.053 57 K CA 0.693 56.993 56.287 0.021 0.000 0.940 57 K CB 0.358 32.869 32.500 0.018 0.000 1.019 57 K HN 1.567 nan 8.250 nan 0.000 0.475 58 G N 3.150 111.964 108.800 0.024 0.000 2.176 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 58 G C -0.521 174.396 174.900 0.029 0.000 0.986 58 G CA -0.035 45.079 45.100 0.024 0.000 0.643 58 G HN 0.673 nan 8.290 nan 0.000 0.522 59 D N 0.043 120.465 120.400 0.036 0.000 2.229 59 D HA 0.554 5.194 4.640 -0.000 0.000 0.249 59 D C 0.659 177.001 176.300 0.069 0.000 1.027 59 D CA -0.351 53.676 54.000 0.046 0.000 0.923 59 D CB 1.862 42.690 40.800 0.046 0.000 1.174 59 D HN 0.141 nan 8.370 nan 0.000 0.443 60 V N 1.749 121.716 119.914 0.089 0.000 2.555 60 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 60 V C 0.523 176.755 176.094 0.231 0.000 1.044 60 V CA -0.289 62.099 62.300 0.147 0.000 1.026 60 V CB 1.113 33.031 31.823 0.159 0.000 0.981 60 V HN 0.243 nan 8.190 nan 0.000 0.480 61 V N 5.145 125.178 119.914 0.197 0.000 3.166 61 V HA 0.659 4.779 4.120 -0.000 0.000 0.317 61 V C -0.584 175.515 176.094 0.009 0.000 1.136 61 V CA -0.894 61.498 62.300 0.154 0.000 1.035 61 V CB 2.120 33.980 31.823 0.062 0.000 1.110 61 V HN 0.675 nan 8.190 nan 0.000 0.450 62 L N 0.968 122.065 121.223 -0.209 0.000 2.436 62 L HA 0.970 5.310 4.340 -0.000 0.000 0.268 62 L C -0.258 176.430 176.870 -0.304 0.000 0.974 62 L CA 0.446 54.981 54.840 -0.508 0.000 0.826 62 L CB 1.579 42.854 42.059 -1.308 0.000 1.291 62 L HN 0.878 nan 8.230 nan 0.000 0.406 63 G N 3.254 111.910 108.800 -0.240 0.000 2.649 63 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 63 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 63 G C -2.080 172.741 174.900 -0.133 0.000 1.426 63 G CA -0.943 44.063 45.100 -0.156 0.000 0.794 63 G HN 0.645 nan 8.290 nan 0.000 0.483 64 R N 0.358 120.798 120.500 -0.100 0.000 2.494 64 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 64 R C -0.641 175.628 176.300 -0.052 0.000 0.959 64 R CA -0.522 55.524 56.100 -0.090 0.000 0.864 64 R CB 1.839 32.077 30.300 -0.104 0.000 1.159 64 R HN 0.330 nan 8.270 nan 0.000 0.446 65 V N 5.627 125.520 119.914 -0.034 0.000 2.485 65 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 65 V C 1.317 177.449 176.094 0.063 0.000 1.022 65 V CA 0.132 62.446 62.300 0.024 0.000 1.067 65 V CB 1.161 33.015 31.823 0.052 0.000 0.967 65 V HN 0.698 nan 8.190 nan 0.000 0.479 66 V N 2.687 122.662 119.914 0.101 0.000 2.725 66 V HA 0.130 4.250 4.120 -0.000 0.000 0.247 66 V C 0.499 176.779 176.094 0.311 0.000 1.058 66 V CA 1.245 63.647 62.300 0.171 0.000 1.080 66 V CB -0.161 31.719 31.823 0.095 0.000 0.713 66 V HN 1.008 nan 8.190 nan 0.000 0.465 67 D N -1.201 119.314 120.400 0.193 0.000 2.787 67 D HA 0.299 4.939 4.640 -0.000 0.000 0.215 67 D C -1.376 174.957 176.300 0.055 0.000 1.246 67 D CA -0.332 53.718 54.000 0.082 0.000 0.798 67 D CB 1.387 42.184 40.800 -0.004 0.000 1.649 67 D HN -0.007 nan 8.370 nan 0.000 0.507 68 L N 4.188 125.426 121.223 0.025 0.000 2.272 68 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 68 L C 0.744 177.615 176.870 0.003 0.000 1.045 68 L CA -0.799 54.059 54.840 0.030 0.000 0.842 68 L CB 0.581 42.670 42.059 0.049 0.000 1.224 68 L HN 0.153 nan 8.230 nan 0.000 0.430 69 R N 1.239 121.743 120.500 0.008 0.000 2.726 69 R HA 0.044 4.384 4.340 -0.000 0.000 0.272 69 R C 0.975 177.284 176.300 0.014 0.000 1.097 69 R CA -0.339 55.761 56.100 -0.000 0.000 1.198 69 R CB 0.147 30.445 30.300 -0.004 0.000 1.114 69 R HN 0.418 nan 8.270 nan 0.000 0.550 70 N N 0.095 118.802 118.700 0.011 0.000 2.094 70 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 70 N C 1.165 176.705 175.510 0.051 0.000 1.023 70 N CA 2.360 55.425 53.050 0.025 0.000 0.857 70 N CB 0.186 38.684 38.487 0.018 0.000 1.013 70 N HN 0.607 nan 8.380 nan 0.000 0.426 71 S N -1.382 114.352 115.700 0.056 0.000 2.691 71 S HA 0.285 4.755 4.470 -0.000 0.000 0.241 71 S C 0.737 175.424 174.600 0.145 0.000 1.077 71 S CA -0.467 57.807 58.200 0.123 0.000 0.900 71 S CB 0.150 63.410 63.200 0.101 0.000 0.805 71 S HN 0.106 nan 8.310 nan 0.000 0.529 72 I N 2.709 123.302 120.570 0.039 0.000 2.474 72 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 72 I C 0.087 176.233 176.117 0.048 0.000 1.048 72 I CA -0.510 60.808 61.300 0.030 0.000 1.383 72 I CB 1.331 39.314 38.000 -0.027 0.000 1.412 72 I HN 0.380 nan 8.210 nan 0.000 0.531 73 A N 7.935 130.791 122.820 0.060 0.000 2.273 73 A HA 0.630 4.950 4.320 -0.000 0.000 0.315 73 A C -0.576 177.034 177.584 0.042 0.000 1.256 73 A CA -0.557 51.512 52.037 0.053 0.000 0.851 73 A CB 0.450 19.485 19.000 0.058 0.000 1.172 73 A HN 0.671 nan 8.150 nan 0.000 0.508 74 L N 4.033 125.280 121.223 0.041 0.000 2.278 74 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 74 L C -0.559 176.335 176.870 0.039 0.000 1.072 74 L CA 0.078 54.939 54.840 0.035 0.000 0.819 74 L CB 0.482 42.561 42.059 0.033 0.000 1.176 74 L HN 0.567 nan 8.230 nan 0.000 0.435 75 I N 2.939 123.523 120.570 0.024 0.000 2.441 75 I HA 0.227 4.396 4.170 -0.000 0.000 0.295 75 I C 0.280 176.397 176.117 0.000 0.000 0.994 75 I CA -0.487 60.820 61.300 0.010 0.000 1.144 75 I CB 2.176 40.177 38.000 0.001 0.000 1.314 75 I HN 0.583 nan 8.210 nan 0.000 0.445 76 E N 5.731 125.924 120.200 -0.012 0.000 1.932 76 E HA 0.232 4.581 4.350 -0.000 0.000 0.259 76 E C -0.838 175.741 176.600 -0.035 0.000 1.099 76 E CA -0.515 55.875 56.400 -0.018 0.000 0.970 76 E CB 0.691 30.379 29.700 -0.020 0.000 1.143 76 E HN 0.382 nan 8.360 nan 0.000 0.441 77 V N 3.326 123.224 119.914 -0.027 0.000 2.617 77 V HA -0.115 4.005 4.120 -0.000 0.000 0.304 77 V C 1.291 177.365 176.094 -0.034 0.000 1.040 77 V CA 1.257 63.537 62.300 -0.033 0.000 1.149 77 V CB 1.088 32.904 31.823 -0.011 0.000 0.914 77 V HN 0.780 nan 8.190 nan 0.000 0.487 78 S N 2.070 117.739 115.700 -0.052 0.000 2.930 78 S HA 0.255 4.725 4.470 -0.000 0.000 0.253 78 S C 0.589 175.186 174.600 -0.004 0.000 1.083 78 S CA 0.045 58.222 58.200 -0.038 0.000 0.836 78 S CB 0.648 63.807 63.200 -0.067 0.000 0.814 78 S HN 0.563 nan 8.310 nan 0.000 0.467 79 S N 0.656 116.354 115.700 -0.003 0.000 2.667 79 S HA 0.649 5.119 4.470 -0.000 0.000 0.292 79 S C -1.427 173.305 174.600 0.219 0.000 1.126 79 S CA -0.826 57.447 58.200 0.120 0.000 0.881 79 S CB 2.075 65.408 63.200 0.222 0.000 1.132 79 S HN 0.483 nan 8.310 nan 0.000 0.492 80 K N 1.942 122.510 120.400 0.280 0.000 2.572 80 K HA 0.287 4.607 4.320 -0.000 0.000 0.244 80 K C -0.629 176.105 176.600 0.223 0.000 0.965 80 K CA -0.535 55.904 56.287 0.253 0.000 0.943 80 K CB 0.687 33.263 32.500 0.125 0.000 1.154 80 K HN 0.572 nan 8.250 nan 0.000 0.447 81 K N 2.456 122.997 120.400 0.234 0.000 2.510 81 K HA -0.184 4.136 4.320 -0.000 0.000 0.272 81 K C 0.607 177.088 176.600 -0.199 0.000 1.025 81 K CA 2.125 58.191 56.287 -0.367 0.000 1.134 81 K CB -0.096 32.149 32.500 -0.425 0.000 0.827 81 K HN 0.954 nan 8.250 nan 0.000 0.485 82 G N 2.938 111.588 108.800 -0.250 0.000 2.231 82 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 82 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 82 G C -0.596 174.257 174.900 -0.077 0.000 0.996 82 G CA 0.109 45.125 45.100 -0.140 0.000 0.645 82 G HN 0.620 nan 8.290 nan 0.000 0.498 83 E N -0.623 119.551 120.200 -0.044 0.000 2.321 83 E HA 0.386 4.736 4.350 -0.000 0.000 0.281 83 E C 0.358 176.976 176.600 0.030 0.000 0.910 83 E CA -0.575 55.822 56.400 -0.004 0.000 0.770 83 E CB 1.148 30.856 29.700 0.013 0.000 1.225 83 E HN 0.207 nan 8.360 nan 0.000 0.417 84 N N 0.922 119.638 118.700 0.027 0.000 2.376 84 N HA -0.056 4.684 4.740 -0.000 0.000 0.177 84 N C 0.513 176.053 175.510 0.051 0.000 1.024 84 N CA 0.005 53.084 53.050 0.048 0.000 0.893 84 N CB 0.224 38.730 38.487 0.032 0.000 0.980 84 N HN 0.053 nan 8.380 nan 0.000 0.439 85 R N 2.152 122.674 120.500 0.038 0.000 2.458 85 R HA 0.084 4.424 4.340 -0.000 0.000 0.303 85 R C 0.087 176.412 176.300 0.042 0.000 1.013 85 R CA -0.138 55.982 56.100 0.034 0.000 1.026 85 R CB -0.038 30.278 30.300 0.027 0.000 0.948 85 R HN 0.036 nan 8.270 nan 0.000 0.417 86 G N 6.922 115.745 108.800 0.038 0.000 2.305 86 G HA2 0.118 4.078 3.960 -0.000 0.000 0.243 86 G HA3 0.118 4.078 3.960 -0.000 0.000 0.243 86 G C -2.040 172.881 174.900 0.035 0.000 1.288 86 G CA -0.842 44.281 45.100 0.038 0.000 0.901 86 G HN 0.625 nan 8.290 nan 0.000 0.516 87 P HA 0.052 nan 4.420 nan 0.000 0.273 87 P C 1.049 178.364 177.300 0.025 0.000 1.250 87 P CA -0.043 63.078 63.100 0.034 0.000 0.793 87 P CB 1.192 32.917 31.700 0.042 0.000 1.011 88 S N 0.296 116.009 115.700 0.022 0.000 2.348 88 S HA -0.100 4.370 4.470 -0.000 0.000 0.219 88 S C 1.126 175.734 174.600 0.015 0.000 1.033 88 S CA 0.499 58.709 58.200 0.016 0.000 0.974 88 S CB -1.257 61.952 63.200 0.015 0.000 0.868 88 S HN 0.646 nan 8.310 nan 0.000 0.459 89 N N 2.457 121.167 118.700 0.017 0.000 3.243 89 N HA 0.133 4.873 4.740 -0.000 0.000 0.310 89 N C -0.244 175.275 175.510 0.015 0.000 1.313 89 N CA -0.144 52.915 53.050 0.015 0.000 1.204 89 N CB -0.054 38.442 38.487 0.016 0.000 1.483 89 N HN 0.414 nan 8.380 nan 0.000 0.553 90 R N -0.497 120.011 120.500 0.013 0.000 2.541 90 R HA 0.641 4.981 4.340 -0.000 0.000 0.263 90 R C 0.765 177.069 176.300 0.006 0.000 1.112 90 R CA 0.162 56.268 56.100 0.010 0.000 1.170 90 R CB 0.931 31.236 30.300 0.008 0.000 1.167 90 R HN 0.512 nan 8.270 nan 0.000 0.582 91 G N -0.022 108.779 108.800 0.003 0.000 2.350 91 G HA2 0.046 4.006 3.960 -0.000 0.000 0.085 91 G HA3 0.046 4.006 3.960 -0.000 0.000 0.085 91 G C -1.387 173.514 174.900 0.001 0.000 1.159 91 G CA -0.823 44.278 45.100 0.003 0.000 1.146 91 G HN 0.419 nan 8.290 nan 0.000 0.449 92 I N 2.056 122.628 120.570 0.004 0.000 2.468 92 I HA 0.586 4.756 4.170 -0.000 0.000 0.285 92 I C 0.732 176.853 176.117 0.008 0.000 1.039 92 I CA -0.511 60.792 61.300 0.006 0.000 1.074 92 I CB 1.730 39.735 38.000 0.009 0.000 1.228 92 I HN 0.764 nan 8.210 nan 0.000 0.436 93 G N 6.266 115.071 108.800 0.008 0.000 2.531 93 G HA2 0.799 4.759 3.960 -0.000 0.000 0.313 93 G HA3 0.799 4.759 3.960 -0.000 0.000 0.313 93 G C -0.655 174.254 174.900 0.015 0.000 1.238 93 G CA -0.543 44.564 45.100 0.011 0.000 0.994 93 G HN 0.463 nan 8.290 nan 0.000 0.493 94 I N 0.107 120.688 120.570 0.019 0.000 2.465 94 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 94 I C -0.890 175.251 176.117 0.040 0.000 1.014 94 I CA -0.520 60.795 61.300 0.025 0.000 1.093 94 I CB 2.216 40.225 38.000 0.016 0.000 1.267 94 I HN 0.094 nan 8.210 nan 0.000 0.431 95 L N 6.618 127.872 121.223 0.052 0.000 2.343 95 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 95 L C -0.798 176.145 176.870 0.122 0.000 0.996 95 L CA -0.472 54.410 54.840 0.069 0.000 0.831 95 L CB 1.393 43.481 42.059 0.048 0.000 1.232 95 L HN 0.664 nan 8.230 nan 0.000 0.413 96 H N 3.586 122.659 119.070 0.006 0.000 2.473 96 H HA 0.185 4.741 4.556 -0.000 0.000 0.327 96 H C 0.965 176.295 175.328 0.004 0.000 1.105 96 H CA -0.826 55.226 56.048 0.006 0.000 1.280 96 H CB 2.025 31.789 29.762 0.005 0.000 1.450 96 H HN 0.589 nan 8.280 nan 0.000 0.492 97 V N 2.493 122.415 119.914 0.013 0.000 2.511 97 V HA -0.331 3.789 4.120 -0.000 0.000 0.257 97 V C 2.283 178.197 176.094 -0.301 0.000 1.088 97 V CA 1.920 64.148 62.300 -0.119 0.000 1.098 97 V CB -1.336 30.469 31.823 -0.030 0.000 0.674 97 V HN 0.798 nan 8.190 nan 0.000 0.470 98 S N 0.270 115.555 115.700 -0.692 0.000 2.442 98 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 98 S C 1.130 175.566 174.600 -0.273 0.000 1.007 98 S CA 1.225 59.120 58.200 -0.509 0.000 0.965 98 S CB -0.626 62.218 63.200 -0.593 0.000 0.773 98 S HN 0.702 nan 8.310 nan 0.000 0.504 99 N N 1.119 119.707 118.700 -0.187 0.000 3.170 99 N HA 0.390 5.130 4.740 -0.000 0.000 0.305 99 N C -0.105 175.370 175.510 -0.060 0.000 1.499 99 N CA 0.032 53.029 53.050 -0.088 0.000 1.110 99 N CB 1.527 39.996 38.487 -0.029 0.000 1.390 99 N HN 0.244 nan 8.380 nan 0.000 0.508 100 V N -0.283 119.587 119.914 -0.074 0.000 3.137 100 V HA 0.079 4.199 4.120 -0.000 0.000 0.236 100 V C 0.896 176.970 176.094 -0.035 0.000 1.260 100 V CA 0.734 63.009 62.300 -0.042 0.000 1.244 100 V CB 0.475 32.275 31.823 -0.038 0.000 1.016 100 V HN 0.455 nan 8.190 nan 0.000 0.477 101 D N -1.049 119.321 120.400 -0.051 0.000 2.742 101 D HA 0.035 4.674 4.640 -0.000 0.000 0.302 101 D C 0.652 176.920 176.300 -0.053 0.000 1.588 101 D CA 0.718 54.694 54.000 -0.038 0.000 0.873 101 D CB 0.092 40.878 40.800 -0.024 0.000 1.418 101 D HN 0.186 nan 8.370 nan 0.000 0.420 102 E N -0.172 119.977 120.200 -0.085 0.000 3.799 102 E HA -0.144 4.206 4.350 -0.000 0.000 0.320 102 E C 0.545 177.071 176.600 -0.123 0.000 0.760 102 E CA 1.498 57.834 56.400 -0.106 0.000 1.153 102 E CB -1.440 28.221 29.700 -0.066 0.000 1.589 102 E HN 0.646 nan 8.360 nan 0.000 0.448 103 G N -1.229 107.513 108.800 -0.096 0.000 2.537 103 G HA2 0.447 4.407 3.960 -0.000 0.000 0.297 103 G HA3 0.447 4.407 3.960 -0.000 0.000 0.297 103 G C -0.957 173.889 174.900 -0.090 0.000 1.310 103 G CA -0.370 44.697 45.100 -0.055 0.000 1.027 103 G HN 0.146 nan 8.290 nan 0.000 0.505 104 Y N 0.753 121.040 120.300 -0.023 0.000 2.854 104 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 104 Y C 0.199 176.086 175.900 -0.022 0.000 1.037 104 Y CA -0.843 57.242 58.100 -0.026 0.000 1.263 104 Y CB 1.073 39.522 38.460 -0.019 0.000 1.120 104 Y HN 0.363 nan 8.280 nan 0.000 0.532 105 V N 1.099 121.114 119.914 0.168 0.000 2.483 105 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 105 V C 0.319 176.477 176.094 0.106 0.000 1.035 105 V CA -1.000 61.362 62.300 0.102 0.000 0.896 105 V CB 1.831 33.682 31.823 0.046 0.000 0.986 105 V HN 0.618 nan 8.190 nan 0.000 0.447 106 K N 1.569 122.017 120.400 0.079 0.000 1.992 106 K HA 0.073 4.393 4.320 -0.000 0.000 0.210 106 K C 0.390 177.025 176.600 0.059 0.000 1.036 106 K CA 0.897 57.224 56.287 0.068 0.000 0.946 106 K CB 0.004 32.528 32.500 0.038 0.000 0.742 106 K HN 0.784 nan 8.250 nan 0.000 0.442 107 E N 0.772 120.998 120.200 0.043 0.000 2.404 107 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 107 E C 0.739 177.365 176.600 0.043 0.000 1.074 107 E CA 0.067 56.491 56.400 0.041 0.000 0.917 107 E CB 0.566 30.284 29.700 0.030 0.000 0.965 107 E HN 0.124 nan 8.360 nan 0.000 0.433 108 I N 1.462 122.060 120.570 0.047 0.000 3.526 108 I HA -0.107 4.063 4.170 -0.000 0.000 0.294 108 I C 1.562 177.705 176.117 0.042 0.000 1.229 108 I CA 0.809 62.138 61.300 0.049 0.000 1.408 108 I CB -0.595 37.445 38.000 0.066 0.000 1.127 108 I HN 0.531 nan 8.210 nan 0.000 0.439 109 S N 0.452 116.175 115.700 0.038 0.000 2.419 109 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 109 S C 1.475 176.097 174.600 0.036 0.000 1.019 109 S CA 0.987 59.209 58.200 0.038 0.000 0.982 109 S CB -0.234 62.984 63.200 0.028 0.000 0.789 109 S HN 0.393 nan 8.310 nan 0.000 0.490 110 E N 1.011 121.229 120.200 0.029 0.000 2.415 110 E HA 0.345 4.694 4.350 -0.000 0.000 0.197 110 E C 2.126 178.738 176.600 0.020 0.000 1.007 110 E CA 0.750 57.164 56.400 0.023 0.000 0.890 110 E CB -0.185 29.526 29.700 0.018 0.000 0.891 110 E HN 0.637 nan 8.360 nan 0.000 0.496 111 A N 0.919 123.754 122.820 0.024 0.000 1.874 111 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 111 A C 1.422 179.020 177.584 0.024 0.000 1.189 111 A CA 0.764 52.813 52.037 0.019 0.000 0.615 111 A CB 0.170 19.181 19.000 0.019 0.000 0.830 111 A HN 0.042 nan 8.150 nan 0.000 0.443 112 V N -2.369 117.566 119.914 0.034 0.000 3.158 112 V HA 0.745 4.865 4.120 -0.000 0.000 0.315 112 V C 0.348 176.473 176.094 0.052 0.000 1.148 112 V CA -0.296 62.028 62.300 0.040 0.000 1.042 112 V CB 1.525 33.373 31.823 0.042 0.000 1.101 112 V HN 0.504 nan 8.190 nan 0.000 0.448 113 G N -1.236 107.599 108.800 0.059 0.000 2.574 113 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 113 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 113 G C -1.963 173.005 174.900 0.113 0.000 1.298 113 G CA -0.646 44.503 45.100 0.081 0.000 0.952 113 G HN 0.537 nan 8.290 nan 0.000 0.477 114 Y N 1.604 121.909 120.300 0.008 0.000 2.587 114 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 114 Y C 1.158 177.059 175.900 0.001 0.000 1.061 114 Y CA -0.349 57.753 58.100 0.003 0.000 1.370 114 Y CB -0.170 38.292 38.460 0.003 0.000 1.163 114 Y HN 0.536 nan 8.280 nan 0.000 0.527 115 L N 3.815 124.798 121.223 -0.400 0.000 4.456 115 L HA -0.249 4.091 4.340 -0.000 0.000 0.394 115 L C -0.957 175.803 176.870 -0.184 0.000 1.078 115 L CA 0.360 54.954 54.840 -0.409 0.000 1.085 115 L CB -1.375 40.340 42.059 -0.574 0.000 2.131 115 L HN 0.535 nan 8.230 nan 0.000 0.635 116 D N 0.821 121.163 120.400 -0.097 0.000 2.225 116 D HA 0.532 5.172 4.640 -0.000 0.000 0.248 116 D C 0.220 176.483 176.300 -0.062 0.000 1.096 116 D CA -0.243 53.729 54.000 -0.046 0.000 0.863 116 D CB 1.242 42.046 40.800 0.007 0.000 1.156 116 D HN -0.075 nan 8.370 nan 0.000 0.450 117 I N 2.636 123.159 120.570 -0.079 0.000 2.452 117 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 117 I C 0.173 176.232 176.117 -0.097 0.000 1.079 117 I CA 0.117 61.346 61.300 -0.119 0.000 1.387 117 I CB 0.215 38.117 38.000 -0.163 0.000 1.404 117 I HN 0.183 nan 8.210 nan 0.000 0.522 118 L N 6.928 128.086 121.223 -0.108 0.000 2.342 118 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 118 L C -0.162 176.637 176.870 -0.118 0.000 1.008 118 L CA -0.855 53.941 54.840 -0.074 0.000 0.818 118 L CB 1.349 43.385 42.059 -0.039 0.000 1.296 118 L HN 0.553 nan 8.230 nan 0.000 0.427 119 K N 4.124 124.490 120.400 -0.058 0.000 2.484 119 K HA 0.589 4.908 4.320 -0.000 0.000 0.226 119 K C -0.906 175.712 176.600 0.030 0.000 1.031 119 K CA -0.347 55.922 56.287 -0.029 0.000 1.026 119 K CB 1.095 33.623 32.500 0.047 0.000 1.412 119 K HN 0.700 nan 8.250 nan 0.000 0.492 120 A N 3.026 125.856 122.820 0.017 0.000 2.298 120 A HA 0.641 4.960 4.320 -0.000 0.000 0.302 120 A C -0.724 176.895 177.584 0.059 0.000 1.177 120 A CA -0.764 51.294 52.037 0.035 0.000 0.912 120 A CB 0.818 19.828 19.000 0.018 0.000 1.331 120 A HN 0.746 nan 8.150 nan 0.000 0.504 121 R N -0.674 119.854 120.500 0.047 0.000 2.686 121 R HA 0.567 4.907 4.340 -0.000 0.000 0.283 121 R C -1.792 174.531 176.300 0.038 0.000 0.978 121 R CA -0.552 55.578 56.100 0.049 0.000 0.897 121 R CB 1.793 32.118 30.300 0.042 0.000 1.192 121 R HN 0.506 nan 8.270 nan 0.000 0.457 122 V N 5.931 125.869 119.914 0.039 0.000 2.530 122 V HA 0.097 4.217 4.120 -0.000 0.000 0.282 122 V C 1.170 177.279 176.094 0.026 0.000 1.048 122 V CA -0.280 62.039 62.300 0.032 0.000 0.997 122 V CB 1.270 33.113 31.823 0.033 0.000 0.987 122 V HN 0.775 nan 8.190 nan 0.000 0.477 123 I N 2.490 123.074 120.570 0.023 0.000 2.927 123 I HA 0.215 4.385 4.170 -0.000 0.000 0.268 123 I C 1.691 177.819 176.117 0.019 0.000 1.153 123 I CA 1.734 63.045 61.300 0.020 0.000 1.459 123 I CB -0.177 37.835 38.000 0.020 0.000 1.149 123 I HN 0.813 nan 8.210 nan 0.000 0.443 124 G N 0.056 108.868 108.800 0.019 0.000 3.824 124 G HA2 0.103 4.063 3.960 -0.000 0.000 0.198 124 G HA3 0.103 4.063 3.960 -0.000 0.000 0.198 124 G C -0.411 174.499 174.900 0.017 0.000 1.400 124 G CA 0.468 45.579 45.100 0.017 0.000 0.912 124 G HN 0.338 nan 8.290 nan 0.000 0.638 125 D N -1.056 119.354 120.400 0.017 0.000 2.713 125 D HA 0.120 4.760 4.640 -0.000 0.000 0.306 125 D C -0.264 176.045 176.300 0.015 0.000 1.299 125 D CA -0.344 53.666 54.000 0.015 0.000 0.823 125 D CB -0.227 40.581 40.800 0.013 0.000 1.353 125 D HN 0.184 nan 8.370 nan 0.000 0.447 126 N N -0.374 118.333 118.700 0.013 0.000 2.661 126 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 126 N C -0.278 175.240 175.510 0.013 0.000 1.142 126 N CA 0.697 53.754 53.050 0.011 0.000 0.727 126 N CB -1.103 37.389 38.487 0.009 0.000 1.099 126 N HN 0.473 nan 8.380 nan 0.000 0.558 127 L N -1.689 119.543 121.223 0.016 0.000 3.573 127 L HA -0.243 4.096 4.340 -0.000 0.000 0.578 127 L C 0.472 177.354 176.870 0.019 0.000 1.299 127 L CA 0.560 55.411 54.840 0.017 0.000 0.914 127 L CB -1.191 40.877 42.059 0.014 0.000 1.563 127 L HN 0.338 nan 8.230 nan 0.000 0.860 128 R N 1.681 122.194 120.500 0.021 0.000 2.220 128 R HA 0.569 4.909 4.340 -0.000 0.000 0.340 128 R C -0.097 176.219 176.300 0.027 0.000 1.076 128 R CA -0.484 55.631 56.100 0.025 0.000 0.920 128 R CB 0.521 30.836 30.300 0.025 0.000 1.062 128 R HN 0.389 nan 8.270 nan 0.000 0.469 129 L N 2.927 124.167 121.223 0.029 0.000 2.375 129 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 129 L C 0.054 176.940 176.870 0.026 0.000 1.058 129 L CA -0.640 54.216 54.840 0.027 0.000 0.803 129 L CB 1.837 43.910 42.059 0.023 0.000 1.212 129 L HN 0.733 nan 8.230 nan 0.000 0.451 130 S N -1.516 114.197 115.700 0.022 0.000 2.564 130 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 130 S C -0.237 174.372 174.600 0.015 0.000 1.124 130 S CA -0.291 57.917 58.200 0.014 0.000 0.869 130 S CB 1.961 65.167 63.200 0.009 0.000 1.105 130 S HN 0.680 nan 8.310 nan 0.000 0.472 131 T N -2.255 112.303 114.554 0.008 0.000 3.541 131 T HA 0.253 4.603 4.350 -0.000 0.000 0.309 131 T C 0.345 175.048 174.700 0.005 0.000 0.973 131 T CA -0.498 61.609 62.100 0.013 0.000 0.993 131 T CB -0.473 68.405 68.868 0.016 0.000 1.206 131 T HN 0.720 nan 8.240 nan 0.000 0.489 132 K N 0.983 121.380 120.400 -0.005 0.000 2.569 132 K HA 0.298 4.618 4.320 -0.000 0.000 0.193 132 K C 0.290 176.887 176.600 -0.004 0.000 1.026 132 K CA 0.068 56.347 56.287 -0.013 0.000 1.093 132 K CB 0.093 32.576 32.500 -0.030 0.000 0.849 132 K HN 0.463 nan 8.250 nan 0.000 0.509 133 E N 0.629 120.834 120.200 0.008 0.000 2.232 133 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 133 E C 0.232 176.844 176.600 0.021 0.000 0.973 133 E CA -0.791 55.617 56.400 0.014 0.000 0.849 133 E CB 1.246 30.957 29.700 0.019 0.000 1.198 133 E HN 0.076 nan 8.360 nan 0.000 0.407 134 E N 1.180 121.392 120.200 0.021 0.000 2.072 134 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 134 E C 1.663 178.287 176.600 0.041 0.000 0.985 134 E CA 0.914 57.330 56.400 0.027 0.000 0.801 134 E CB 0.100 29.814 29.700 0.022 0.000 0.750 134 E HN 0.606 nan 8.360 nan 0.000 0.452 135 E N -0.003 120.222 120.200 0.042 0.000 2.160 135 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 135 E C 0.573 177.217 176.600 0.073 0.000 0.991 135 E CA 0.620 57.053 56.400 0.056 0.000 0.810 135 E CB 0.211 29.941 29.700 0.049 0.000 0.742 135 E HN 0.038 nan 8.360 nan 0.000 0.466 136 M N -0.275 119.362 119.600 0.062 0.000 2.371 136 M HA 0.469 4.949 4.480 -0.000 0.000 0.301 136 M C 0.811 177.146 176.300 0.059 0.000 1.173 136 M CA 0.396 55.734 55.300 0.064 0.000 1.020 136 M CB 1.042 33.672 32.600 0.050 0.000 1.490 136 M HN 0.220 nan 8.290 nan 0.000 0.485 137 G N -0.068 108.765 108.800 0.055 0.000 2.293 137 G HA2 0.080 4.040 3.960 -0.000 0.000 0.282 137 G HA3 0.080 4.040 3.960 -0.000 0.000 0.282 137 G C -1.563 173.378 174.900 0.068 0.000 1.299 137 G CA -1.055 44.078 45.100 0.056 0.000 1.018 137 G HN 0.582 nan 8.290 nan 0.000 0.478 138 V N 1.019 120.992 119.914 0.098 0.000 2.686 138 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 138 V C 1.360 177.585 176.094 0.219 0.000 1.055 138 V CA 0.336 62.717 62.300 0.134 0.000 1.050 138 V CB 1.298 33.220 31.823 0.166 0.000 0.984 138 V HN 0.641 nan 8.190 nan 0.000 0.482 139 L N 3.502 124.762 121.223 0.061 0.000 2.672 139 L HA 0.401 4.741 4.340 -0.000 0.000 0.236 139 L C 0.910 177.458 176.870 -0.536 0.000 1.092 139 L CA 0.248 55.003 54.840 -0.142 0.000 0.887 139 L CB 0.344 42.316 42.059 -0.145 0.000 1.168 139 L HN 0.556 nan 8.230 nan 0.000 0.502 140 R N 1.031 121.383 120.500 -0.248 0.000 2.745 140 R HA 0.484 4.824 4.340 -0.000 0.000 0.290 140 R C -1.790 174.530 176.300 0.034 0.000 1.260 140 R CA -0.102 55.848 56.100 -0.249 0.000 1.045 140 R CB 1.518 31.678 30.300 -0.232 0.000 1.257 140 R HN -0.038 nan 8.270 nan 0.000 0.400 141 A N 5.790 128.749 122.820 0.231 0.000 2.305 141 A HA 0.636 4.955 4.320 -0.000 0.000 0.322 141 A C -0.571 177.069 177.584 0.093 0.000 1.187 141 A CA -0.632 51.497 52.037 0.153 0.000 0.825 141 A CB 0.917 20.018 19.000 0.169 0.000 1.164 141 A HN 0.623 nan 8.150 nan 0.000 0.498 142 L N 2.019 123.264 121.223 0.036 0.000 2.309 142 L HA 0.323 4.662 4.340 -0.000 0.000 0.282 142 L C 0.408 177.293 176.870 0.025 0.000 1.036 142 L CA -0.679 54.172 54.840 0.019 0.000 0.806 142 L CB 1.425 43.474 42.059 -0.017 0.000 1.220 142 L HN 0.856 nan 8.230 nan 0.000 0.429 143 C N 1.877 121.193 119.300 0.026 0.000 2.657 143 C HA 0.070 4.530 4.460 -0.000 0.000 0.420 143 C C 1.846 176.852 174.990 0.026 0.000 1.323 143 C CA -0.152 58.881 59.018 0.025 0.000 1.894 143 C CB 0.530 28.283 27.740 0.022 0.000 2.681 143 C HN 0.951 nan 8.230 nan 0.000 0.613 144 S N 2.824 118.542 115.700 0.030 0.000 2.478 144 S HA -0.071 4.398 4.470 -0.000 0.000 0.222 144 S C 1.638 176.257 174.600 0.030 0.000 1.008 144 S CA 1.144 59.367 58.200 0.038 0.000 0.928 144 S CB -0.287 62.940 63.200 0.044 0.000 0.781 144 S HN 0.917 nan 8.310 nan 0.000 0.518 145 N N 1.258 119.972 118.700 0.023 0.000 2.305 145 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 145 N C 1.493 177.013 175.510 0.016 0.000 1.019 145 N CA 1.436 54.497 53.050 0.018 0.000 0.869 145 N CB -0.080 38.416 38.487 0.015 0.000 1.000 145 N HN 0.521 nan 8.380 nan 0.000 0.431 146 C N -1.094 118.215 119.300 0.015 0.000 3.183 146 C HA 0.508 4.968 4.460 -0.000 0.000 0.285 146 C C 0.663 175.660 174.990 0.012 0.000 1.313 146 C CA -0.679 58.347 59.018 0.013 0.000 1.711 146 C CB -0.042 27.705 27.740 0.011 0.000 2.135 146 C HN 0.276 nan 8.230 nan 0.000 0.651 147 K N 0.871 121.279 120.400 0.014 0.000 3.495 147 K HA -0.202 4.118 4.320 -0.000 0.000 0.315 147 K C 0.413 177.016 176.600 0.005 0.000 1.301 147 K CA 1.829 58.122 56.287 0.009 0.000 0.985 147 K CB -2.765 29.739 32.500 0.008 0.000 1.244 147 K HN 0.835 nan 8.250 nan 0.000 0.433 148 T N -1.227 113.332 114.554 0.009 0.000 2.874 148 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 148 T C 0.321 175.030 174.700 0.016 0.000 0.994 148 T CA -0.763 61.343 62.100 0.009 0.000 1.015 148 T CB 2.304 71.179 68.868 0.011 0.000 1.028 148 T HN 0.219 nan 8.240 nan 0.000 0.523 149 E N 1.044 121.254 120.200 0.016 0.000 2.392 149 E HA 0.235 4.585 4.350 -0.000 0.000 0.264 149 E C -0.474 176.159 176.600 0.055 0.000 1.024 149 E CA -0.302 56.116 56.400 0.030 0.000 0.903 149 E CB 0.466 30.174 29.700 0.013 0.000 0.963 149 E HN 0.587 nan 8.360 nan 0.000 0.432 150 M N 3.182 122.841 119.600 0.097 0.000 2.363 150 M HA 0.302 4.782 4.480 -0.000 0.000 0.343 150 M C -0.669 175.736 176.300 0.175 0.000 1.165 150 M CA -1.008 54.355 55.300 0.104 0.000 1.046 150 M CB 1.874 34.520 32.600 0.077 0.000 1.648 150 M HN 0.275 nan 8.290 nan 0.000 0.452 151 V N 1.705 121.689 119.914 0.115 0.000 2.997 151 V HA 0.462 4.581 4.120 -0.000 0.000 0.311 151 V C 0.104 176.238 176.094 0.067 0.000 1.066 151 V CA -0.853 61.529 62.300 0.137 0.000 1.039 151 V CB 1.594 33.464 31.823 0.077 0.000 1.081 151 V HN 0.796 nan 8.190 nan 0.000 0.467 152 R N 1.565 122.106 120.500 0.068 0.000 2.457 152 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 152 R C -0.497 175.790 176.300 -0.022 0.000 1.024 152 R CA -0.360 55.705 56.100 -0.058 0.000 1.025 152 R CB 0.850 31.118 30.300 -0.053 0.000 1.063 152 R HN 0.886 nan 8.270 nan 0.000 0.493 153 E N 3.010 123.182 120.200 -0.047 0.000 2.542 153 E HA 0.229 4.579 4.350 -0.000 0.000 0.298 153 E C -0.281 176.300 176.600 -0.033 0.000 0.980 153 E CA 0.271 56.656 56.400 -0.025 0.000 0.792 153 E CB 0.896 30.586 29.700 -0.018 0.000 1.463 153 E HN 0.971 nan 8.360 nan 0.000 0.389 154 G N 4.611 113.396 108.800 -0.025 0.000 2.720 154 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.293 154 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.293 154 G C 0.299 175.176 174.900 -0.039 0.000 1.256 154 G CA 0.547 45.632 45.100 -0.024 0.000 0.974 154 G HN 0.577 nan 8.290 nan 0.000 0.551 155 D N 0.589 120.962 120.400 -0.045 0.000 2.513 155 D HA 0.423 5.062 4.640 -0.000 0.000 0.222 155 D C 0.258 176.510 176.300 -0.079 0.000 1.210 155 D CA -0.239 53.726 54.000 -0.058 0.000 0.825 155 D CB 0.820 41.597 40.800 -0.038 0.000 1.037 155 D HN 0.371 nan 8.370 nan 0.000 0.506 156 I N 0.895 121.416 120.570 -0.082 0.000 2.740 156 I HA 0.331 4.501 4.170 -0.000 0.000 0.303 156 I C -0.234 175.809 176.117 -0.122 0.000 1.044 156 I CA -0.879 60.368 61.300 -0.088 0.000 1.064 156 I CB 1.826 39.794 38.000 -0.053 0.000 1.249 156 I HN -0.144 nan 8.210 nan 0.000 0.433 157 L N 4.783 125.928 121.223 -0.129 0.000 2.353 157 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 157 L C 0.477 177.313 176.870 -0.057 0.000 1.085 157 L CA -0.486 54.271 54.840 -0.139 0.000 0.938 157 L CB 0.154 42.108 42.059 -0.175 0.000 1.312 157 L HN 0.439 nan 8.230 nan 0.000 0.429 158 K N 2.930 123.307 120.400 -0.038 0.000 2.316 158 K HA 0.107 4.427 4.320 -0.000 0.000 0.289 158 K C -0.395 176.207 176.600 0.004 0.000 1.070 158 K CA -0.305 55.974 56.287 -0.014 0.000 0.928 158 K CB 1.036 33.530 32.500 -0.011 0.000 1.039 158 K HN 0.578 nan 8.250 nan 0.000 0.480 159 C N 8.325 127.630 119.300 0.008 0.000 2.648 159 C HA 0.164 4.624 4.460 -0.000 0.000 0.419 159 C C -0.502 174.497 174.990 0.015 0.000 1.352 159 C CA -1.649 57.379 59.018 0.017 0.000 1.816 159 C CB 0.110 27.858 27.740 0.015 0.000 2.598 159 C HN 0.725 nan 8.230 nan 0.000 0.598 160 P HA -0.134 nan 4.420 nan 0.000 0.216 160 P C 1.199 178.506 177.300 0.012 0.000 1.153 160 P CA 1.652 64.762 63.100 0.016 0.000 0.848 160 P CB 0.171 31.883 31.700 0.020 0.000 0.787 161 E N -0.408 119.799 120.200 0.012 0.000 2.079 161 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 161 E C 2.212 178.816 176.600 0.008 0.000 0.961 161 E CA 0.950 57.356 56.400 0.009 0.000 0.823 161 E CB -0.683 29.023 29.700 0.009 0.000 0.789 161 E HN 0.240 nan 8.360 nan 0.000 0.459 162 C N -0.696 118.609 119.300 0.009 0.000 2.495 162 C HA 0.351 4.811 4.460 -0.000 0.000 0.275 162 C C 1.910 176.904 174.990 0.007 0.000 1.392 162 C CA 0.960 59.983 59.018 0.008 0.000 1.766 162 C CB -0.527 27.218 27.740 0.009 0.000 1.933 162 C HN 0.558 nan 8.230 nan 0.000 0.519 163 G N 0.959 109.763 108.800 0.007 0.000 2.304 163 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 163 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 163 G C 0.485 175.387 174.900 0.003 0.000 1.014 163 G CA 0.472 45.575 45.100 0.005 0.000 0.619 163 G HN 1.003 nan 8.290 nan 0.000 0.525 164 R N 0.651 121.154 120.500 0.004 0.000 2.638 164 R HA 0.364 4.704 4.340 -0.000 0.000 0.268 164 R C 0.629 176.929 176.300 -0.000 0.000 1.006 164 R CA 0.619 56.721 56.100 0.003 0.000 1.088 164 R CB 0.395 30.699 30.300 0.006 0.000 0.950 164 R HN 0.923 nan 8.270 nan 0.000 0.419 165 V N 0.138 120.049 119.914 -0.004 0.000 2.715 165 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 165 V C -0.721 175.366 176.094 -0.011 0.000 1.054 165 V CA -0.785 61.508 62.300 -0.011 0.000 0.928 165 V CB 1.906 33.720 31.823 -0.015 0.000 1.007 165 V HN 0.904 nan 8.190 nan 0.000 0.437 166 E N 1.863 122.051 120.200 -0.020 0.000 2.369 166 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 166 E C -1.439 175.141 176.600 -0.033 0.000 0.909 166 E CA -1.028 55.362 56.400 -0.018 0.000 0.775 166 E CB 2.988 32.683 29.700 -0.009 0.000 1.270 166 E HN 0.783 nan 8.360 nan 0.000 0.445 167 K N 2.648 123.033 120.400 -0.025 0.000 2.502 167 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 167 K C -1.224 175.363 176.600 -0.023 0.000 0.947 167 K CA -0.536 55.732 56.287 -0.032 0.000 0.834 167 K CB 0.875 33.362 32.500 -0.022 0.000 1.112 167 K HN 0.569 nan 8.250 nan 0.000 0.427 168 R N 1.759 122.239 120.500 -0.035 0.000 2.710 168 R HA 0.308 4.648 4.340 -0.000 0.000 0.270 168 R C -1.365 174.921 176.300 -0.023 0.000 1.021 168 R CA -1.285 54.805 56.100 -0.017 0.000 0.889 168 R CB 0.575 30.873 30.300 -0.003 0.000 1.243 168 R HN 0.245 nan 8.270 nan 0.000 0.464 169 K N 2.124 122.521 120.400 -0.004 0.000 2.405 169 K HA 0.089 4.409 4.320 -0.000 0.000 0.276 169 K C -0.795 175.811 176.600 0.009 0.000 1.099 169 K CA 0.442 56.729 56.287 0.000 0.000 1.120 169 K CB -0.199 32.306 32.500 0.009 0.000 0.877 169 K HN 0.531 nan 8.250 nan 0.000 0.472 170 I N 2.987 123.553 120.570 -0.005 0.000 2.460 170 I HA 0.165 4.335 4.170 -0.000 0.000 0.298 170 I C 0.378 176.535 176.117 0.066 0.000 0.989 170 I CA -0.846 60.462 61.300 0.013 0.000 1.173 170 I CB 1.888 39.825 38.000 -0.106 0.000 1.338 170 I HN 0.556 nan 8.210 nan 0.000 0.456 171 S N 2.090 117.875 115.700 0.141 0.000 2.601 171 S HA 0.119 4.588 4.470 -0.000 0.000 0.271 171 S C 1.324 176.004 174.600 0.133 0.000 1.305 171 S CA -0.243 58.033 58.200 0.126 0.000 1.022 171 S CB 0.963 64.245 63.200 0.135 0.000 0.940 171 S HN 0.790 nan 8.310 nan 0.000 0.525 172 T N 0.193 114.805 114.554 0.097 0.000 3.113 172 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 172 T C 0.222 174.982 174.700 0.100 0.000 1.143 172 T CA 0.756 62.907 62.100 0.085 0.000 1.090 172 T CB -0.266 68.637 68.868 0.059 0.000 0.922 172 T HN 0.539 nan 8.240 nan 0.000 0.521 173 D N 0.113 120.583 120.400 0.116 0.000 2.424 173 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 173 D C -0.323 176.036 176.300 0.099 0.000 1.150 173 D CA -0.572 53.490 54.000 0.103 0.000 0.831 173 D CB -0.413 40.452 40.800 0.109 0.000 0.981 173 D HN 0.510 nan 8.370 nan 0.000 0.500 174 Y N 1.205 121.526 120.300 0.035 0.000 2.717 174 Y HA 0.214 4.763 4.550 -0.000 0.000 0.330 174 Y C 1.778 177.692 175.900 0.022 0.000 1.217 174 Y CA 1.381 59.495 58.100 0.023 0.000 1.506 174 Y CB 0.534 39.002 38.460 0.015 0.000 1.268 174 Y HN 0.289 nan 8.280 nan 0.000 0.561 175 G N 4.371 112.880 108.800 -0.485 0.000 2.196 175 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.268 175 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.268 175 G C 1.197 176.057 174.900 -0.066 0.000 0.975 175 G CA 0.854 45.824 45.100 -0.217 0.000 0.648 175 G HN 0.702 nan 8.290 nan 0.000 0.538 176 K N -0.260 120.120 120.400 -0.034 0.000 2.228 176 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 176 K C 2.081 178.684 176.600 0.005 0.000 1.051 176 K CA 0.795 57.086 56.287 0.007 0.000 0.960 176 K CB -0.120 32.400 32.500 0.033 0.000 0.743 176 K HN 1.304 nan 8.250 nan 0.000 0.458 177 G N 1.637 110.433 108.800 -0.006 0.000 2.157 177 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 177 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 177 G C -0.286 174.670 174.900 0.093 0.000 0.979 177 G CA 0.226 45.338 45.100 0.021 0.000 0.650 177 G HN 0.374 nan 8.290 nan 0.000 0.529 178 E N -0.824 119.444 120.200 0.114 0.000 2.359 178 E HA 0.793 5.142 4.350 -0.000 0.000 0.266 178 E C 0.102 176.876 176.600 0.291 0.000 0.920 178 E CA -0.857 55.638 56.400 0.158 0.000 0.788 178 E CB 1.840 31.573 29.700 0.054 0.000 1.279 178 E HN 0.543 nan 8.360 nan 0.000 0.438 179 W N 0.000 121.289 121.300 -0.018 0.000 2.388 179 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 179 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 179 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535