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 3p90_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGQLP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEEVDET DATA SEQUENCE SAEDEGVSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VFRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.182 177.300 -0.197 0.000 1.155 6 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 6 P CB 0.000 31.581 31.700 -0.198 0.000 0.726 7 Q N 0.828 120.539 119.800 -0.149 0.000 2.271 7 Q HA 0.410 4.731 4.340 -0.033 0.000 0.273 7 Q C -0.117 175.829 176.000 -0.090 0.000 1.051 7 Q CA 0.013 55.767 55.803 -0.082 0.000 0.901 7 Q CB 0.985 29.706 28.738 -0.029 0.000 1.174 7 Q HN 0.243 nan 8.270 nan 0.000 0.385 8 V N 3.181 123.101 119.914 0.009 0.000 2.357 8 V HA 0.324 4.424 4.120 -0.033 0.000 0.284 8 V C -0.463 175.722 176.094 0.151 0.000 1.018 8 V CA -0.598 61.777 62.300 0.125 0.000 0.841 8 V CB 1.440 33.375 31.823 0.185 0.000 0.991 8 V HN 0.699 nan 8.190 nan 0.000 0.437 9 E N 4.581 124.879 120.200 0.164 0.000 2.255 9 E HA 0.524 4.855 4.350 -0.033 0.000 0.256 9 E C -1.486 175.161 176.600 0.080 0.000 0.887 9 E CA -0.572 55.881 56.400 0.088 0.000 0.782 9 E CB 1.673 31.442 29.700 0.115 0.000 1.214 9 E HN 0.561 nan 8.360 nan 0.000 0.417 10 L N 5.537 126.724 121.223 -0.062 0.000 2.276 10 L HA 0.571 4.892 4.340 -0.033 0.000 0.286 10 L C -1.573 175.091 176.870 -0.343 0.000 1.061 10 L CA -0.000 54.776 54.840 -0.106 0.000 0.807 10 L CB 0.267 42.269 42.059 -0.094 0.000 1.177 10 L HN 0.565 nan 8.230 nan 0.000 0.429 11 F N 5.527 125.182 119.950 -0.491 0.000 2.411 11 F HA 0.590 5.096 4.527 -0.034 0.000 0.352 11 F C 0.157 175.733 175.800 -0.373 0.000 1.123 11 F CA -0.644 57.011 58.000 -0.574 0.000 1.044 11 F CB 1.690 39.974 39.000 -1.195 0.000 1.135 11 F HN 0.425 nan 8.300 nan 0.000 0.461 12 V N 0.486 120.349 119.914 -0.085 0.000 3.046 12 V HA 0.579 4.680 4.120 -0.033 0.000 0.316 12 V C -0.606 175.509 176.094 0.035 0.000 1.104 12 V CA -1.433 60.858 62.300 -0.015 0.000 1.006 12 V CB 1.811 33.617 31.823 -0.029 0.000 1.058 12 V HN 0.682 nan 8.190 nan 0.000 0.440 13 K N 1.994 122.436 120.400 0.070 0.000 2.322 13 K HA 0.663 4.963 4.320 -0.033 0.000 0.283 13 K C 0.178 176.821 176.600 0.071 0.000 1.042 13 K CA 0.235 56.571 56.287 0.081 0.000 0.958 13 K CB 0.945 33.503 32.500 0.097 0.000 0.984 13 K HN 1.216 nan 8.250 nan 0.000 0.473 14 A N 3.358 126.215 122.820 0.063 0.000 2.332 14 A HA 0.477 4.777 4.320 -0.033 0.000 0.258 14 A C 0.533 178.154 177.584 0.063 0.000 1.087 14 A CA -0.026 52.043 52.037 0.055 0.000 0.802 14 A CB 0.689 19.716 19.000 0.046 0.000 1.042 14 A HN 0.933 nan 8.150 nan 0.000 0.489 15 G N -0.521 108.315 108.800 0.061 0.000 2.531 15 G HA2 0.355 4.295 3.960 -0.033 0.000 0.253 15 G HA3 0.355 4.295 3.960 -0.033 0.000 0.253 15 G C 1.272 176.204 174.900 0.054 0.000 1.439 15 G CA 0.510 45.649 45.100 0.065 0.000 1.056 15 G HN 1.339 nan 8.290 nan 0.000 0.555 16 S N -0.224 115.509 115.700 0.054 0.000 2.442 16 S HA -0.143 4.307 4.470 -0.033 0.000 0.236 16 S C 1.442 176.065 174.600 0.038 0.000 1.007 16 S CA 1.841 60.069 58.200 0.047 0.000 0.965 16 S CB -0.233 62.996 63.200 0.049 0.000 0.773 16 S HN 0.635 nan 8.310 nan 0.000 0.504 17 D N 0.144 120.565 120.400 0.036 0.000 2.350 17 D HA 0.260 4.880 4.640 -0.033 0.000 0.213 17 D C 1.455 177.772 176.300 0.029 0.000 1.031 17 D CA 0.569 54.586 54.000 0.030 0.000 0.861 17 D CB -0.750 40.066 40.800 0.026 0.000 0.926 17 D HN 0.537 nan 8.370 nan 0.000 0.520 18 G N -0.304 108.516 108.800 0.033 0.000 2.162 18 G HA2 -0.256 3.685 3.960 -0.033 0.000 0.260 18 G HA3 -0.256 3.685 3.960 -0.033 0.000 0.260 18 G C 0.921 175.839 174.900 0.030 0.000 0.976 18 G CA 0.623 45.743 45.100 0.033 0.000 0.655 18 G HN 0.844 nan 8.290 nan 0.000 0.533 19 A N -0.244 122.592 122.820 0.027 0.000 1.989 19 A HA 0.647 4.948 4.320 -0.033 0.000 0.201 19 A C 1.217 178.812 177.584 0.017 0.000 1.720 19 A CA 1.451 53.498 52.037 0.018 0.000 0.956 19 A CB 0.101 19.109 19.000 0.014 0.000 1.094 19 A HN 0.994 nan 8.150 nan 0.000 0.561 20 K N 0.285 120.701 120.400 0.026 0.000 2.149 20 K HA 0.527 4.827 4.320 -0.033 0.000 0.245 20 K C -0.624 176.003 176.600 0.045 0.000 1.024 20 K CA -0.427 55.880 56.287 0.033 0.000 0.899 20 K CB 0.522 33.044 32.500 0.037 0.000 1.038 20 K HN 0.249 nan 8.250 nan 0.000 0.496 21 I N 1.910 122.516 120.570 0.060 0.000 2.598 21 I HA 0.047 4.197 4.170 -0.033 0.000 0.284 21 I C 0.920 177.091 176.117 0.089 0.000 1.140 21 I CA 0.033 61.381 61.300 0.079 0.000 1.420 21 I CB 0.328 38.401 38.000 0.122 0.000 1.387 21 I HN 0.796 nan 8.210 nan 0.000 0.553 22 G N 4.373 113.229 108.800 0.093 0.000 2.535 22 G HA2 0.149 4.089 3.960 -0.033 0.000 0.303 22 G HA3 0.149 4.089 3.960 -0.033 0.000 0.303 22 G C -0.352 174.630 174.900 0.135 0.000 1.237 22 G CA -0.669 44.494 45.100 0.106 0.000 0.986 22 G HN 0.697 nan 8.290 nan 0.000 0.494 23 N N -1.728 117.066 118.700 0.156 0.000 2.475 23 N HA 0.313 5.033 4.740 -0.033 0.000 0.267 23 N C -0.918 174.718 175.510 0.209 0.000 1.169 23 N CA 0.053 53.225 53.050 0.204 0.000 0.947 23 N CB 0.588 39.228 38.487 0.254 0.000 1.061 23 N HN 0.517 nan 8.380 nan 0.000 0.466 24 C N 6.965 126.399 119.300 0.222 0.000 3.181 24 C HA 0.254 4.694 4.460 -0.033 0.000 0.414 24 C C -1.996 173.103 174.990 0.181 0.000 1.016 24 C CA -0.928 58.237 59.018 0.244 0.000 1.287 24 C CB 0.906 28.788 27.740 0.237 0.000 1.665 24 C HN 0.768 nan 8.230 nan 0.000 0.549 25 P HA 0.019 nan 4.420 nan 0.000 0.225 25 P C 1.309 178.507 177.300 -0.170 0.000 1.156 25 P CA 1.246 64.267 63.100 -0.133 0.000 0.787 25 P CB 0.044 31.492 31.700 -0.420 0.000 0.802 26 F N 0.825 120.791 119.950 0.028 0.000 2.163 26 F HA -0.090 4.414 4.527 -0.040 0.000 0.297 26 F C 2.621 178.460 175.800 0.065 0.000 1.094 26 F CA 1.222 59.245 58.000 0.038 0.000 1.290 26 F CB -1.350 37.675 39.000 0.040 0.000 1.017 26 F HN -0.120 nan 8.300 nan 0.000 0.483 27 S N -0.231 115.634 115.700 0.275 0.000 2.353 27 S HA -0.305 4.145 4.470 -0.033 0.000 0.222 27 S C 2.012 176.745 174.600 0.221 0.000 1.035 27 S CA 1.596 59.917 58.200 0.202 0.000 1.025 27 S CB -0.581 62.723 63.200 0.173 0.000 0.902 27 S HN 0.459 nan 8.310 nan 0.000 0.440 28 Q N 1.196 121.110 119.800 0.190 0.000 2.119 28 Q HA -0.154 4.167 4.340 -0.033 0.000 0.201 28 Q C 2.312 178.399 176.000 0.145 0.000 0.972 28 Q CA 1.283 57.192 55.803 0.177 0.000 0.847 28 Q CB -0.100 28.679 28.738 0.068 0.000 0.903 28 Q HN 0.511 nan 8.270 nan 0.000 0.433 29 R N 0.151 120.706 120.500 0.093 0.000 2.094 29 R HA -0.181 4.140 4.340 -0.033 0.000 0.239 29 R C 2.147 178.503 176.300 0.093 0.000 1.137 29 R CA 1.901 58.037 56.100 0.060 0.000 0.943 29 R CB -0.429 29.879 30.300 0.014 0.000 0.850 29 R HN 0.347 nan 8.270 nan 0.000 0.433 30 L N -0.312 120.987 121.223 0.126 0.000 2.109 30 L HA -0.086 4.234 4.340 -0.033 0.000 0.207 30 L C 2.509 179.449 176.870 0.117 0.000 1.086 30 L CA 1.127 56.023 54.840 0.094 0.000 0.760 30 L CB -0.519 41.592 42.059 0.087 0.000 0.910 30 L HN 0.271 nan 8.230 nan 0.000 0.437 31 F N 0.518 120.476 119.950 0.012 0.000 2.095 31 F HA -0.344 4.162 4.527 -0.034 0.000 0.298 31 F C 2.639 178.498 175.800 0.098 0.000 1.104 31 F CA 1.325 59.368 58.000 0.072 0.000 1.232 31 F CB 0.070 39.157 39.000 0.145 0.000 0.987 31 F HN 0.013 nan 8.300 nan 0.000 0.475 32 M N -0.333 119.392 119.600 0.209 0.000 2.086 32 M HA -0.240 4.220 4.480 -0.033 0.000 0.261 32 M C 1.995 178.340 176.300 0.074 0.000 1.067 32 M CA 1.475 56.813 55.300 0.065 0.000 1.116 32 M CB -0.556 32.037 32.600 -0.010 0.000 1.348 32 M HN 0.056 nan 8.290 nan 0.000 0.407 33 V N 0.940 120.876 119.914 0.038 0.000 2.282 33 V HA -0.293 3.807 4.120 -0.033 0.000 0.249 33 V C 2.291 178.352 176.094 -0.055 0.000 1.057 33 V CA 1.847 64.140 62.300 -0.012 0.000 1.032 33 V CB -0.749 31.057 31.823 -0.027 0.000 0.645 33 V HN 0.462 nan 8.190 nan 0.000 0.447 34 L N -1.487 119.634 121.223 -0.170 0.000 2.017 34 L HA -0.194 4.127 4.340 -0.033 0.000 0.208 34 L C 2.463 179.228 176.870 -0.176 0.000 1.073 34 L CA 1.861 56.420 54.840 -0.468 0.000 0.745 34 L CB -0.634 40.638 42.059 -1.313 0.000 0.894 34 L HN 0.501 nan 8.230 nan 0.000 0.432 35 W N 1.151 122.416 121.300 -0.059 0.000 2.333 35 W HA -0.221 4.419 4.660 -0.033 0.000 0.316 35 W C 2.280 178.856 176.519 0.095 0.000 1.215 35 W CA 1.580 59.051 57.345 0.210 0.000 1.278 35 W CB -0.578 28.980 29.460 0.163 0.000 1.154 35 W HN 0.102 nan 8.180 nan 0.000 0.486 36 L N 0.764 122.188 121.223 0.335 0.000 2.127 36 L HA -0.242 4.078 4.340 -0.033 0.000 0.211 36 L C 2.543 179.514 176.870 0.169 0.000 1.089 36 L CA 1.230 56.187 54.840 0.194 0.000 0.757 36 L CB -0.784 41.309 42.059 0.058 0.000 0.899 36 L HN -0.220 nan 8.230 nan 0.000 0.434 37 K N -0.048 120.426 120.400 0.123 0.000 2.288 37 K HA -0.003 4.298 4.320 -0.033 0.000 0.201 37 K C 1.575 178.321 176.600 0.243 0.000 1.048 37 K CA 0.970 57.321 56.287 0.108 0.000 0.956 37 K CB -0.127 32.340 32.500 -0.056 0.000 0.746 37 K HN 0.437 nan 8.250 nan 0.000 0.461 38 G N 1.061 110.007 108.800 0.244 0.000 2.205 38 G HA2 -0.261 3.680 3.960 -0.033 0.000 0.261 38 G HA3 -0.261 3.680 3.960 -0.033 0.000 0.261 38 G C 0.355 175.440 174.900 0.308 0.000 0.980 38 G CA 0.418 45.676 45.100 0.264 0.000 0.632 38 G HN 0.236 nan 8.290 nan 0.000 0.533 39 V N 1.312 121.397 119.914 0.285 0.000 3.139 39 V HA 0.494 4.594 4.120 -0.033 0.000 0.307 39 V C 0.994 177.271 176.094 0.305 0.000 1.095 39 V CA 1.100 63.553 62.300 0.255 0.000 1.160 39 V CB 1.177 32.953 31.823 -0.078 0.000 1.003 39 V HN 0.364 nan 8.190 nan 0.000 0.489 40 T N 7.700 122.393 114.554 0.231 0.000 2.743 40 T HA 0.559 4.889 4.350 -0.033 0.000 0.293 40 T C -0.575 174.250 174.700 0.208 0.000 0.945 40 T CA 0.194 62.380 62.100 0.143 0.000 1.030 40 T CB -0.054 68.851 68.868 0.061 0.000 0.912 40 T HN 0.585 nan 8.240 nan 0.000 0.483 41 F N 1.602 121.517 119.950 -0.059 0.000 2.715 41 F HA 0.787 5.294 4.527 -0.033 0.000 0.318 41 F C -0.901 174.833 175.800 -0.110 0.000 1.141 41 F CA -1.275 56.684 58.000 -0.068 0.000 0.950 41 F CB 1.554 40.526 39.000 -0.047 0.000 1.374 41 F HN 0.290 nan 8.300 nan 0.000 0.477 42 N N -0.327 118.317 118.700 -0.092 0.000 2.697 42 N HA 0.727 5.448 4.740 -0.033 0.000 0.272 42 N C -2.109 173.276 175.510 -0.208 0.000 1.381 42 N CA -0.438 52.437 53.050 -0.293 0.000 0.797 42 N CB 2.771 41.107 38.487 -0.252 0.000 1.523 42 N HN 0.588 nan 8.380 nan 0.000 0.518 43 V N 0.612 120.324 119.914 -0.337 0.000 2.588 43 V HA 0.545 4.645 4.120 -0.033 0.000 0.304 43 V C -0.622 175.226 176.094 -0.410 0.000 1.042 43 V CA -0.560 61.503 62.300 -0.396 0.000 0.877 43 V CB 1.712 33.213 31.823 -0.536 0.000 0.996 43 V HN 0.680 nan 8.190 nan 0.000 0.425 44 T N 2.426 116.659 114.554 -0.536 0.000 2.906 44 T HA 0.412 4.742 4.350 -0.033 0.000 0.302 44 T C 0.105 174.611 174.700 -0.323 0.000 1.002 44 T CA -0.479 61.322 62.100 -0.499 0.000 0.988 44 T CB 1.283 69.612 68.868 -0.898 0.000 0.972 44 T HN 0.952 nan 8.240 nan 0.000 0.447 45 T N 0.595 115.054 114.554 -0.159 0.000 2.899 45 T HA 0.571 4.901 4.350 -0.033 0.000 0.295 45 T C -0.044 174.666 174.700 0.017 0.000 1.033 45 T CA -0.556 61.511 62.100 -0.055 0.000 1.084 45 T CB 0.597 69.450 68.868 -0.025 0.000 0.979 45 T HN 0.284 nan 8.240 nan 0.000 0.532 46 V N 3.034 122.987 119.914 0.066 0.000 2.443 46 V HA 0.315 4.416 4.120 -0.033 0.000 0.293 46 V C -0.204 175.939 176.094 0.082 0.000 1.021 46 V CA -1.019 61.347 62.300 0.109 0.000 0.848 46 V CB 1.485 33.411 31.823 0.170 0.000 0.998 46 V HN 1.031 nan 8.190 nan 0.000 0.424 47 D N 3.723 124.165 120.400 0.069 0.000 2.359 47 D HA 0.059 4.679 4.640 -0.033 0.000 0.250 47 D C 1.519 177.855 176.300 0.059 0.000 1.264 47 D CA 0.242 54.276 54.000 0.057 0.000 0.911 47 D CB 1.626 42.453 40.800 0.046 0.000 1.056 47 D HN 0.741 nan 8.370 nan 0.000 0.499 48 T N 1.037 115.626 114.554 0.059 0.000 3.098 48 T HA -0.082 4.248 4.350 -0.033 0.000 0.266 48 T C 1.210 175.934 174.700 0.039 0.000 1.145 48 T CA 0.765 62.897 62.100 0.054 0.000 1.092 48 T CB -0.020 68.880 68.868 0.053 0.000 0.908 48 T HN 0.357 nan 8.240 nan 0.000 0.526 49 K N 0.471 120.892 120.400 0.036 0.000 2.367 49 K HA 0.244 4.545 4.320 -0.033 0.000 0.194 49 K C 0.651 177.267 176.600 0.026 0.000 1.027 49 K CA 0.036 56.339 56.287 0.027 0.000 1.075 49 K CB 0.522 33.036 32.500 0.024 0.000 0.845 49 K HN 0.214 nan 8.250 nan 0.000 0.529 50 R N 1.391 121.911 120.500 0.032 0.000 2.754 50 R HA 0.216 4.536 4.340 -0.033 0.000 0.255 50 R C -0.994 175.331 176.300 0.041 0.000 1.723 50 R CA -0.304 55.815 56.100 0.031 0.000 1.596 50 R CB 0.966 31.284 30.300 0.029 0.000 1.424 50 R HN -0.052 nan 8.270 nan 0.000 0.662 51 R N 0.879 121.403 120.500 0.041 0.000 2.438 51 R HA 0.124 4.444 4.340 -0.033 0.000 0.287 51 R C 0.684 177.013 176.300 0.048 0.000 1.077 51 R CA 0.021 56.152 56.100 0.052 0.000 1.034 51 R CB 0.870 31.197 30.300 0.044 0.000 0.993 51 R HN 0.289 nan 8.270 nan 0.000 0.459 52 T N -0.991 113.602 114.554 0.066 0.000 2.860 52 T HA 0.034 4.364 4.350 -0.033 0.000 0.299 52 T C 1.091 175.816 174.700 0.042 0.000 1.045 52 T CA -0.656 61.479 62.100 0.059 0.000 1.071 52 T CB 0.955 69.874 68.868 0.086 0.000 0.985 52 T HN 0.570 nan 8.240 nan 0.000 0.537 53 E N 0.935 121.154 120.200 0.031 0.000 2.070 53 E HA -0.168 4.162 4.350 -0.033 0.000 0.197 53 E C 2.267 178.876 176.600 0.016 0.000 1.004 53 E CA 1.758 58.169 56.400 0.017 0.000 0.805 53 E CB -0.617 29.091 29.700 0.014 0.000 0.744 53 E HN 0.774 nan 8.360 nan 0.000 0.451 54 T N 1.230 115.807 114.554 0.039 0.000 2.565 54 T HA -0.211 4.120 4.350 -0.033 0.000 0.265 54 T C 2.126 176.834 174.700 0.014 0.000 1.082 54 T CA 1.876 64.005 62.100 0.049 0.000 1.173 54 T CB -0.498 68.436 68.868 0.108 0.000 0.864 54 T HN -0.009 nan 8.240 nan 0.000 0.425 55 V N 1.307 121.244 119.914 0.038 0.000 2.287 55 V HA -0.247 3.854 4.120 -0.033 0.000 0.248 55 V C 2.649 178.690 176.094 -0.088 0.000 1.053 55 V CA 1.875 64.163 62.300 -0.021 0.000 1.027 55 V CB -0.799 31.085 31.823 0.100 0.000 0.646 55 V HN 0.499 nan 8.190 nan 0.000 0.447 56 Q N -0.443 119.330 119.800 -0.044 0.000 2.152 56 Q HA -0.268 4.053 4.340 -0.033 0.000 0.206 56 Q C 2.453 178.393 176.000 -0.099 0.000 0.985 56 Q CA 1.913 57.677 55.803 -0.065 0.000 0.863 56 Q CB -0.207 28.511 28.738 -0.033 0.000 0.904 56 Q HN 0.521 nan 8.270 nan 0.000 0.422 57 K N 0.415 120.763 120.400 -0.087 0.000 2.137 57 K HA -0.059 4.242 4.320 -0.033 0.000 0.202 57 K C 1.902 178.415 176.600 -0.145 0.000 1.052 57 K CA 0.529 56.760 56.287 -0.093 0.000 0.961 57 K CB 0.105 32.572 32.500 -0.055 0.000 0.741 57 K HN 0.214 nan 8.250 nan 0.000 0.452 58 L N -0.108 121.001 121.223 -0.191 0.000 2.072 58 L HA -0.101 4.219 4.340 -0.033 0.000 0.205 58 L C 1.415 178.000 176.870 -0.475 0.000 1.079 58 L CA 0.560 55.227 54.840 -0.287 0.000 0.752 58 L CB 0.088 41.964 42.059 -0.305 0.000 0.906 58 L HN 0.168 nan 8.230 nan 0.000 0.436 59 C N 0.386 119.347 119.300 -0.566 0.000 3.188 59 C HA 0.355 4.796 4.460 -0.033 0.000 0.230 59 C C -1.258 173.518 174.990 -0.356 0.000 1.239 59 C CA -1.408 57.215 59.018 -0.659 0.000 1.494 59 C CB -0.188 26.761 27.740 -1.318 0.000 1.798 59 C HN 0.120 nan 8.230 nan 0.000 0.458 60 P HA -0.016 nan 4.420 nan 0.000 0.219 60 P C 1.556 178.776 177.300 -0.134 0.000 1.146 60 P CA 1.456 64.461 63.100 -0.158 0.000 0.808 60 P CB 0.138 31.761 31.700 -0.129 0.000 0.779 61 G N -1.258 107.450 108.800 -0.153 0.000 2.534 61 G HA2 0.123 4.063 3.960 -0.033 0.000 0.217 61 G HA3 0.123 4.063 3.960 -0.033 0.000 0.217 61 G C 1.276 176.123 174.900 -0.089 0.000 1.128 61 G CA 0.638 45.671 45.100 -0.113 0.000 0.784 61 G HN 0.417 nan 8.290 nan 0.000 0.542 62 G N -1.089 107.648 108.800 -0.104 0.000 2.176 62 G HA2 -0.273 3.668 3.960 -0.033 0.000 0.253 62 G HA3 -0.273 3.668 3.960 -0.033 0.000 0.253 62 G C 0.337 175.241 174.900 0.008 0.000 0.979 62 G CA 0.306 45.382 45.100 -0.040 0.000 0.641 62 G HN 0.617 nan 8.290 nan 0.000 0.530 63 Q N -0.194 119.598 119.800 -0.013 0.000 2.315 63 Q HA 0.643 4.964 4.340 -0.033 0.000 0.289 63 Q C 0.366 176.475 176.000 0.181 0.000 1.044 63 Q CA 0.751 56.577 55.803 0.039 0.000 0.920 63 Q CB 0.782 29.520 28.738 0.000 0.000 1.214 63 Q HN 0.533 nan 8.270 nan 0.000 0.392 64 L N 3.740 125.045 121.223 0.137 0.000 2.422 64 L HA 0.568 4.888 4.340 -0.033 0.000 0.264 64 L C -2.210 174.706 176.870 0.075 0.000 0.984 64 L CA -2.314 52.624 54.840 0.163 0.000 0.819 64 L CB 2.061 44.205 42.059 0.142 0.000 1.330 64 L HN 0.586 nan 8.230 nan 0.000 0.410 65 P HA 0.326 nan 4.420 nan 0.000 0.272 65 P C -1.234 176.169 177.300 0.172 0.000 1.230 65 P CA -0.083 63.073 63.100 0.093 0.000 0.788 65 P CB 0.541 32.299 31.700 0.097 0.000 0.949 66 F N -0.511 119.505 119.950 0.111 0.000 2.626 66 F HA 0.670 5.176 4.527 -0.035 0.000 0.311 66 F C -1.958 173.942 175.800 0.166 0.000 1.088 66 F CA -1.676 56.375 58.000 0.086 0.000 0.949 66 F CB 0.918 39.919 39.000 0.003 0.000 1.322 66 F HN 0.164 nan 8.300 nan 0.000 0.461 67 L N 3.639 125.088 121.223 0.377 0.000 2.322 67 L HA 0.715 5.035 4.340 -0.033 0.000 0.281 67 L C -1.503 175.638 176.870 0.452 0.000 1.014 67 L CA -0.899 54.126 54.840 0.308 0.000 0.815 67 L CB 1.582 43.758 42.059 0.194 0.000 1.247 67 L HN 0.864 nan 8.230 nan 0.000 0.421 68 L N 5.821 127.310 121.223 0.445 0.000 2.272 68 L HA 0.460 4.780 4.340 -0.033 0.000 0.289 68 L C -1.742 175.354 176.870 0.376 0.000 1.032 68 L CA 0.020 55.106 54.840 0.410 0.000 0.810 68 L CB 0.939 43.260 42.059 0.436 0.000 1.205 68 L HN 0.656 nan 8.230 nan 0.000 0.422 69 Y N 6.189 126.627 120.300 0.230 0.000 2.349 69 Y HA 0.585 5.115 4.550 -0.033 0.000 0.324 69 Y C 0.774 176.786 175.900 0.187 0.000 1.005 69 Y CA 0.327 58.551 58.100 0.208 0.000 1.240 69 Y CB 1.200 39.810 38.460 0.250 0.000 1.117 69 Y HN 1.004 nan 8.280 nan 0.000 0.463 70 G N 3.267 111.978 108.800 -0.150 0.000 2.602 70 G HA2 -0.451 3.489 3.960 -0.033 0.000 0.310 70 G HA3 -0.451 3.489 3.960 -0.033 0.000 0.310 70 G C 1.012 175.940 174.900 0.047 0.000 1.183 70 G CA 1.145 46.203 45.100 -0.069 0.000 0.979 70 G HN 1.204 nan 8.290 nan 0.000 0.545 71 T N -1.023 113.576 114.554 0.075 0.000 3.040 71 T HA 0.467 4.798 4.350 -0.033 0.000 0.250 71 T C 0.702 175.444 174.700 0.069 0.000 1.058 71 T CA 1.354 63.492 62.100 0.063 0.000 0.988 71 T CB 0.610 69.502 68.868 0.040 0.000 0.993 71 T HN 0.769 nan 8.240 nan 0.000 0.519 72 E N 0.968 121.239 120.200 0.119 0.000 2.204 72 E HA 0.528 4.858 4.350 -0.033 0.000 0.276 72 E C -1.263 175.390 176.600 0.088 0.000 0.974 72 E CA -0.786 55.647 56.400 0.056 0.000 0.815 72 E CB 1.685 31.401 29.700 0.027 0.000 1.119 72 E HN 0.066 nan 8.360 nan 0.000 0.393 73 V N 4.918 124.793 119.914 -0.065 0.000 2.472 73 V HA 0.288 4.388 4.120 -0.033 0.000 0.290 73 V C -0.446 175.513 176.094 -0.225 0.000 1.037 73 V CA -0.553 61.728 62.300 -0.031 0.000 0.908 73 V CB 1.336 33.048 31.823 -0.184 0.000 0.985 73 V HN 0.705 nan 8.190 nan 0.000 0.454 74 H N 2.594 121.641 119.070 -0.039 0.000 2.547 74 H HA 0.538 5.074 4.556 -0.033 0.000 0.342 74 H C -0.087 175.246 175.328 0.009 0.000 1.048 74 H CA -0.363 55.623 56.048 -0.103 0.000 1.204 74 H CB 2.390 32.014 29.762 -0.231 0.000 1.493 74 H HN 0.779 nan 8.280 nan 0.000 0.511 75 T N -0.302 114.288 114.554 0.060 0.000 2.905 75 T HA 0.284 4.614 4.350 -0.033 0.000 0.283 75 T C -0.168 174.559 174.700 0.044 0.000 1.031 75 T CA -0.859 61.284 62.100 0.072 0.000 1.002 75 T CB 2.131 71.001 68.868 0.004 0.000 1.200 75 T HN 0.670 nan 8.240 nan 0.000 0.560 76 D N -0.235 120.179 120.400 0.024 0.000 4.535 76 D HA -0.129 4.492 4.640 -0.033 0.000 0.236 76 D C 0.912 177.235 176.300 0.038 0.000 1.142 76 D CA 0.727 54.729 54.000 0.002 0.000 1.102 76 D CB -0.800 40.002 40.800 0.003 0.000 0.703 76 D HN 0.734 nan 8.370 nan 0.000 0.331 77 T N 2.807 117.381 114.554 0.033 0.000 2.620 77 T HA -0.223 4.108 4.350 -0.033 0.000 0.267 77 T C 1.667 176.445 174.700 0.130 0.000 1.044 77 T CA 1.720 63.894 62.100 0.123 0.000 1.161 77 T CB -0.148 68.879 68.868 0.265 0.000 0.862 77 T HN 0.435 nan 8.240 nan 0.000 0.438 78 N N 0.838 119.613 118.700 0.125 0.000 2.104 78 N HA -0.063 4.657 4.740 -0.033 0.000 0.190 78 N C 1.842 177.400 175.510 0.081 0.000 1.024 78 N CA 1.110 54.221 53.050 0.103 0.000 0.853 78 N CB -0.204 38.338 38.487 0.092 0.000 1.008 78 N HN 0.465 nan 8.380 nan 0.000 0.424 79 K N 0.401 120.846 120.400 0.075 0.000 2.103 79 K HA 0.102 4.403 4.320 -0.033 0.000 0.204 79 K C 2.081 178.741 176.600 0.100 0.000 1.052 79 K CA 0.474 56.808 56.287 0.079 0.000 0.945 79 K CB 0.000 32.538 32.500 0.063 0.000 0.722 79 K HN 0.136 nan 8.250 nan 0.000 0.443 80 I N 1.049 121.673 120.570 0.090 0.000 2.226 80 I HA -0.272 3.879 4.170 -0.033 0.000 0.245 80 I C 2.548 178.724 176.117 0.097 0.000 1.100 80 I CA 1.278 62.630 61.300 0.085 0.000 1.374 80 I CB -0.213 37.838 38.000 0.084 0.000 1.057 80 I HN 0.259 nan 8.210 nan 0.000 0.413 81 E N 1.141 121.386 120.200 0.075 0.000 2.051 81 E HA -0.258 4.072 4.350 -0.033 0.000 0.192 81 E C 2.052 178.667 176.600 0.025 0.000 0.991 81 E CA 1.489 57.914 56.400 0.042 0.000 0.799 81 E CB 0.054 29.782 29.700 0.046 0.000 0.748 81 E HN 0.499 nan 8.360 nan 0.000 0.449 82 E N -0.166 120.064 120.200 0.049 0.000 2.058 82 E HA -0.204 4.126 4.350 -0.033 0.000 0.194 82 E C 1.886 178.505 176.600 0.031 0.000 0.997 82 E CA 1.268 57.690 56.400 0.036 0.000 0.801 82 E CB -0.300 29.433 29.700 0.055 0.000 0.746 82 E HN 0.262 nan 8.360 nan 0.000 0.450 83 F N 1.503 121.394 119.950 -0.098 0.000 2.091 83 F HA -0.234 4.273 4.527 -0.033 0.000 0.299 83 F C 1.904 177.561 175.800 -0.237 0.000 1.103 83 F CA 1.444 59.339 58.000 -0.176 0.000 1.228 83 F CB -0.254 38.585 39.000 -0.269 0.000 0.984 83 F HN -0.071 nan 8.300 nan 0.000 0.477 84 L N -0.015 121.072 121.223 -0.227 0.000 2.012 84 L HA -0.225 4.096 4.340 -0.033 0.000 0.210 84 L C 2.496 179.178 176.870 -0.312 0.000 1.073 84 L CA 1.897 56.529 54.840 -0.347 0.000 0.748 84 L CB -0.783 41.179 42.059 -0.162 0.000 0.891 84 L HN 0.183 nan 8.230 nan 0.000 0.431 85 E N 0.324 120.413 120.200 -0.186 0.000 2.077 85 E HA -0.205 4.126 4.350 -0.033 0.000 0.193 85 E C 2.071 178.578 176.600 -0.156 0.000 0.989 85 E CA 1.495 57.817 56.400 -0.131 0.000 0.800 85 E CB -0.073 29.585 29.700 -0.069 0.000 0.746 85 E HN 0.385 nan 8.360 nan 0.000 0.452 86 A N 0.135 122.834 122.820 -0.202 0.000 1.898 86 A HA -0.091 4.209 4.320 -0.033 0.000 0.216 86 A C 2.403 179.840 177.584 -0.245 0.000 1.181 86 A CA 1.930 53.856 52.037 -0.185 0.000 0.620 86 A CB -0.703 18.209 19.000 -0.148 0.000 0.819 86 A HN 0.361 nan 8.150 nan 0.000 0.442 87 V N -3.090 116.558 119.914 -0.443 0.000 2.992 87 V HA 0.306 4.406 4.120 -0.033 0.000 0.250 87 V C 0.884 176.824 176.094 -0.256 0.000 1.090 87 V CA 0.414 62.453 62.300 -0.435 0.000 1.101 87 V CB -0.557 30.753 31.823 -0.856 0.000 0.743 87 V HN 0.278 nan 8.190 nan 0.000 0.468 88 L N 3.378 124.426 121.223 -0.293 0.000 2.352 88 L HA 0.468 4.788 4.340 -0.033 0.000 0.272 88 L C -0.230 176.642 176.870 0.002 0.000 1.109 88 L CA -0.360 54.338 54.840 -0.236 0.000 0.952 88 L CB 0.104 41.860 42.059 -0.505 0.000 1.314 88 L HN 0.583 nan 8.230 nan 0.000 0.427 89 C N 0.376 119.764 119.300 0.147 0.000 3.044 89 C HA 0.773 5.214 4.460 -0.033 0.000 0.315 89 C C -2.572 172.493 174.990 0.125 0.000 1.320 89 C CA -2.697 56.383 59.018 0.104 0.000 1.582 89 C CB 1.644 29.401 27.740 0.029 0.000 2.039 89 C HN 0.319 nan 8.230 nan 0.000 0.466 90 P HA 0.135 nan 4.420 nan 0.000 0.267 90 P C -1.535 175.776 177.300 0.018 0.000 1.201 90 P CA -0.286 62.834 63.100 0.033 0.000 0.775 90 P CB 0.146 31.860 31.700 0.023 0.000 0.854 91 P HA -0.001 nan 4.420 nan 0.000 0.222 91 P C 1.267 178.518 177.300 -0.082 0.000 1.153 91 P CA 1.145 64.227 63.100 -0.031 0.000 0.798 91 P CB 0.240 31.919 31.700 -0.034 0.000 0.796 92 R N -0.971 119.445 120.500 -0.139 0.000 2.103 92 R HA -0.112 4.209 4.340 -0.033 0.000 0.242 92 R C 0.353 176.299 176.300 -0.590 0.000 1.142 92 R CA 1.372 57.228 56.100 -0.407 0.000 0.960 92 R CB -0.407 29.595 30.300 -0.496 0.000 0.858 92 R HN 0.333 nan 8.270 nan 0.000 0.439 93 Y N -0.934 119.372 120.300 0.010 0.000 2.524 93 Y HA 0.358 4.888 4.550 -0.032 0.000 0.347 93 Y C -2.235 173.669 175.900 0.006 0.000 1.005 93 Y CA -3.367 54.740 58.100 0.012 0.000 1.025 93 Y CB 1.617 40.081 38.460 0.006 0.000 1.275 93 Y HN -0.078 nan 8.280 nan 0.000 0.460 94 P HA 0.105 nan 4.420 nan 0.000 0.274 94 P C -0.805 176.537 177.300 0.071 0.000 1.231 94 P CA -0.543 62.610 63.100 0.090 0.000 0.790 94 P CB 1.008 32.753 31.700 0.075 0.000 0.951 95 K N 2.333 122.759 120.400 0.044 0.000 2.350 95 K HA 0.197 4.497 4.320 -0.033 0.000 0.279 95 K C 0.928 177.540 176.600 0.020 0.000 1.027 95 K CA -0.104 56.197 56.287 0.024 0.000 0.969 95 K CB 0.308 32.818 32.500 0.017 0.000 0.954 95 K HN 0.520 nan 8.250 nan 0.000 0.474 96 L N 1.366 122.594 121.223 0.008 0.000 2.701 96 L HA 0.194 4.514 4.340 -0.033 0.000 0.238 96 L C 0.677 177.548 176.870 0.000 0.000 1.106 96 L CA -0.181 54.661 54.840 0.003 0.000 0.898 96 L CB 0.433 42.489 42.059 -0.006 0.000 1.188 96 L HN 0.549 nan 8.230 nan 0.000 0.508 97 A N 1.402 124.222 122.820 0.000 0.000 2.540 97 A HA 0.421 4.721 4.320 -0.033 0.000 0.239 97 A C 0.805 178.395 177.584 0.010 0.000 1.061 97 A CA 0.226 52.264 52.037 0.002 0.000 0.758 97 A CB 0.049 19.049 19.000 0.001 0.000 0.991 97 A HN 0.276 nan 8.150 nan 0.000 0.502 98 A N 2.149 124.976 122.820 0.012 0.000 2.520 98 A HA 0.351 4.651 4.320 -0.033 0.000 0.235 98 A C 1.193 178.791 177.584 0.023 0.000 1.065 98 A CA 0.009 52.060 52.037 0.023 0.000 0.764 98 A CB -0.086 18.928 19.000 0.023 0.000 1.002 98 A HN 0.939 nan 8.150 nan 0.000 0.502 99 L N 1.344 122.586 121.223 0.031 0.000 2.072 99 L HA -0.043 4.277 4.340 -0.033 0.000 0.205 99 L C 0.576 177.464 176.870 0.031 0.000 1.079 99 L CA 0.721 55.578 54.840 0.028 0.000 0.752 99 L CB -0.405 41.671 42.059 0.028 0.000 0.906 99 L HN 0.659 nan 8.230 nan 0.000 0.436 100 N N 0.754 119.482 118.700 0.047 0.000 2.414 100 N HA 0.141 4.861 4.740 -0.033 0.000 0.256 100 N C -1.886 173.652 175.510 0.046 0.000 1.029 100 N CA -1.157 51.929 53.050 0.060 0.000 0.948 100 N CB 1.518 40.068 38.487 0.106 0.000 1.102 100 N HN -0.101 nan 8.380 nan 0.000 0.496 101 P HA -0.167 nan 4.420 nan 0.000 0.217 101 P C 1.122 178.403 177.300 -0.032 0.000 1.148 101 P CA 1.103 64.203 63.100 -0.001 0.000 0.828 101 P CB 0.473 32.174 31.700 0.001 0.000 0.783 102 E N -0.522 119.664 120.200 -0.024 0.000 2.268 102 E HA -0.108 4.222 4.350 -0.033 0.000 0.195 102 E C 1.575 177.950 176.600 -0.374 0.000 0.995 102 E CA 0.732 57.050 56.400 -0.136 0.000 0.836 102 E CB -0.221 29.453 29.700 -0.045 0.000 0.763 102 E HN 0.139 nan 8.360 nan 0.000 0.491 103 S N 1.214 116.806 115.700 -0.180 0.000 2.419 103 S HA -0.111 4.340 4.470 -0.033 0.000 0.235 103 S C 1.392 175.883 174.600 -0.181 0.000 1.019 103 S CA 0.819 58.904 58.200 -0.192 0.000 0.982 103 S CB -0.199 63.039 63.200 0.063 0.000 0.789 103 S HN 0.356 nan 8.310 nan 0.000 0.490 104 N N 1.085 119.711 118.700 -0.122 0.000 2.521 104 N HA -0.009 4.711 4.740 -0.033 0.000 0.188 104 N C 1.436 176.883 175.510 -0.106 0.000 1.146 104 N CA 1.350 54.349 53.050 -0.085 0.000 0.893 104 N CB -0.030 38.429 38.487 -0.046 0.000 0.975 104 N HN 0.711 nan 8.380 nan 0.000 0.451 105 T N -3.563 110.886 114.554 -0.176 0.000 2.989 105 T HA 0.348 4.679 4.350 -0.033 0.000 0.250 105 T C 0.879 175.465 174.700 -0.189 0.000 0.981 105 T CA -0.162 61.847 62.100 -0.151 0.000 0.980 105 T CB 0.019 68.817 68.868 -0.118 0.000 1.133 105 T HN 0.087 nan 8.240 nan 0.000 0.489 106 A N 1.332 123.944 122.820 -0.348 0.000 2.580 106 A HA 0.463 4.764 4.320 -0.033 0.000 0.244 106 A C 1.805 179.297 177.584 -0.152 0.000 1.045 106 A CA 0.668 52.506 52.037 -0.331 0.000 0.761 106 A CB -1.299 17.318 19.000 -0.638 0.000 0.962 106 A HN 1.709 nan 8.150 nan 0.000 0.512 107 G N 1.430 110.187 108.800 -0.072 0.000 2.179 107 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.260 107 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.260 107 G C 0.824 175.738 174.900 0.025 0.000 0.977 107 G CA 0.527 45.626 45.100 -0.002 0.000 0.641 107 G HN 0.824 nan 8.290 nan 0.000 0.533 108 L N 1.152 122.375 121.223 0.000 0.000 2.187 108 L HA -0.017 4.304 4.340 -0.033 0.000 0.213 108 L C 2.527 179.442 176.870 0.074 0.000 1.100 108 L CA 1.852 56.709 54.840 0.027 0.000 0.765 108 L CB -0.342 41.721 42.059 0.007 0.000 0.904 108 L HN 0.528 nan 8.230 nan 0.000 0.437 109 D N -0.420 120.021 120.400 0.068 0.000 2.349 109 D HA -0.079 4.542 4.640 -0.033 0.000 0.224 109 D C 1.870 178.244 176.300 0.124 0.000 1.029 109 D CA 0.376 54.430 54.000 0.090 0.000 0.879 109 D CB -0.132 40.703 40.800 0.058 0.000 0.906 109 D HN 0.356 nan 8.370 nan 0.000 0.528 110 I N -0.485 120.172 120.570 0.145 0.000 2.353 110 I HA -0.151 4.000 4.170 -0.033 0.000 0.248 110 I C 2.090 178.354 176.117 0.244 0.000 1.119 110 I CA 0.572 61.972 61.300 0.166 0.000 1.417 110 I CB -0.299 37.795 38.000 0.157 0.000 1.078 110 I HN -0.131 nan 8.210 nan 0.000 0.421 111 F N 1.910 121.938 119.950 0.131 0.000 2.095 111 F HA -0.252 4.257 4.527 -0.031 0.000 0.298 111 F C 2.540 178.493 175.800 0.254 0.000 1.104 111 F CA 1.600 59.727 58.000 0.211 0.000 1.232 111 F CB -0.386 38.706 39.000 0.155 0.000 0.987 111 F HN 0.002 nan 8.300 nan 0.000 0.475 112 A N -0.058 122.906 122.820 0.240 0.000 1.972 112 A HA -0.163 4.137 4.320 -0.033 0.000 0.219 112 A C 2.256 179.865 177.584 0.041 0.000 1.169 112 A CA 1.475 53.581 52.037 0.115 0.000 0.635 112 A CB -0.513 18.569 19.000 0.136 0.000 0.810 112 A HN 0.331 nan 8.150 nan 0.000 0.446 113 K N -1.130 119.313 120.400 0.072 0.000 2.103 113 K HA -0.081 4.219 4.320 -0.033 0.000 0.204 113 K C 1.794 178.421 176.600 0.046 0.000 1.052 113 K CA 1.307 57.621 56.287 0.045 0.000 0.945 113 K CB -0.535 31.995 32.500 0.051 0.000 0.722 113 K HN 0.591 nan 8.250 nan 0.000 0.443 114 F N 2.512 122.414 119.950 -0.079 0.000 2.095 114 F HA -0.200 4.317 4.527 -0.015 0.000 0.298 114 F C 2.235 177.966 175.800 -0.114 0.000 1.104 114 F CA 1.450 59.390 58.000 -0.101 0.000 1.232 114 F CB -0.513 38.380 39.000 -0.179 0.000 0.987 114 F HN -0.128 nan 8.300 nan 0.000 0.475 115 S N 0.756 116.150 115.700 -0.511 0.000 2.365 115 S HA -0.241 4.209 4.470 -0.033 0.000 0.225 115 S C 2.346 176.742 174.600 -0.340 0.000 1.039 115 S CA 1.439 59.300 58.200 -0.566 0.000 1.033 115 S CB -1.065 61.959 63.200 -0.294 0.000 0.887 115 S HN 0.621 nan 8.310 nan 0.000 0.447 116 A N 0.340 123.060 122.820 -0.167 0.000 1.902 116 A HA -0.146 4.154 4.320 -0.033 0.000 0.217 116 A C 1.982 179.520 177.584 -0.077 0.000 1.181 116 A CA 1.776 53.758 52.037 -0.091 0.000 0.623 116 A CB -0.955 18.027 19.000 -0.029 0.000 0.818 116 A HN 0.602 nan 8.150 nan 0.000 0.443 117 Y N -0.342 119.825 120.300 -0.221 0.000 2.145 117 Y HA -0.131 4.400 4.550 -0.031 0.000 0.286 117 Y C 1.920 177.689 175.900 -0.219 0.000 1.145 117 Y CA 1.681 59.663 58.100 -0.196 0.000 1.148 117 Y CB -0.330 38.013 38.460 -0.195 0.000 0.981 117 Y HN 0.245 nan 8.280 nan 0.000 0.507 118 I N 0.052 120.346 120.570 -0.460 0.000 2.876 118 I HA -0.085 4.066 4.170 -0.033 0.000 0.264 118 I C 1.809 177.721 176.117 -0.342 0.000 1.204 118 I CA 1.139 62.132 61.300 -0.512 0.000 1.485 118 I CB -0.268 37.349 38.000 -0.639 0.000 1.103 118 I HN 0.080 nan 8.210 nan 0.000 0.446 119 K N -0.158 120.073 120.400 -0.281 0.000 2.323 119 K HA 0.037 4.337 4.320 -0.033 0.000 0.197 119 K C 0.727 177.239 176.600 -0.147 0.000 1.043 119 K CA -0.120 56.054 56.287 -0.189 0.000 0.997 119 K CB -0.195 32.212 32.500 -0.155 0.000 0.807 119 K HN 0.181 nan 8.250 nan 0.000 0.497 120 N N 1.180 119.794 118.700 -0.143 0.000 2.357 120 N HA -0.101 4.620 4.740 -0.033 0.000 0.257 120 N C 0.403 175.850 175.510 -0.104 0.000 1.250 120 N CA 0.358 53.348 53.050 -0.101 0.000 0.862 120 N CB 0.628 39.070 38.487 -0.075 0.000 1.066 120 N HN 0.079 nan 8.380 nan 0.000 0.468 121 S N 1.305 116.962 115.700 -0.071 0.000 2.666 121 S HA 0.131 4.582 4.470 -0.033 0.000 0.239 121 S C 0.161 174.739 174.600 -0.037 0.000 1.031 121 S CA -0.645 57.520 58.200 -0.059 0.000 1.015 121 S CB -0.146 63.021 63.200 -0.054 0.000 0.981 121 S HN 0.580 nan 8.310 nan 0.000 0.547 122 N N 3.764 122.447 118.700 -0.029 0.000 2.469 122 N HA 0.327 5.048 4.740 -0.033 0.000 0.239 122 N C -1.823 173.685 175.510 -0.003 0.000 1.053 122 N CA -2.140 50.902 53.050 -0.014 0.000 0.937 122 N CB 1.408 39.889 38.487 -0.009 0.000 1.163 122 N HN 0.057 nan 8.380 nan 0.000 0.509 123 P HA -0.125 nan 4.420 nan 0.000 0.221 123 P C 0.734 178.047 177.300 0.022 0.000 1.145 123 P CA 0.842 63.949 63.100 0.012 0.000 0.795 123 P CB 0.213 31.919 31.700 0.010 0.000 0.775 124 A N -0.998 121.832 122.820 0.016 0.000 2.121 124 A HA -0.063 4.237 4.320 -0.033 0.000 0.218 124 A C 1.967 179.566 177.584 0.025 0.000 1.154 124 A CA 1.009 53.057 52.037 0.019 0.000 0.679 124 A CB -1.028 17.980 19.000 0.013 0.000 0.795 124 A HN 0.214 nan 8.150 nan 0.000 0.458 125 L N -1.186 120.054 121.223 0.028 0.000 2.766 125 L HA 0.308 4.628 4.340 -0.033 0.000 0.242 125 L C 1.345 178.252 176.870 0.062 0.000 1.136 125 L CA 0.730 55.590 54.840 0.035 0.000 0.933 125 L CB -0.426 41.647 42.059 0.023 0.000 1.241 125 L HN 0.377 nan 8.230 nan 0.000 0.522 126 N N -0.345 118.399 118.700 0.074 0.000 2.223 126 N HA -0.205 4.515 4.740 -0.033 0.000 0.185 126 N C 1.313 176.921 175.510 0.163 0.000 1.016 126 N CA 1.781 54.913 53.050 0.137 0.000 0.863 126 N CB 0.171 38.725 38.487 0.111 0.000 0.983 126 N HN 0.281 nan 8.380 nan 0.000 0.429 127 D N -0.647 119.813 120.400 0.100 0.000 2.162 127 D HA -0.104 4.516 4.640 -0.033 0.000 0.203 127 D C 1.583 177.912 176.300 0.048 0.000 0.967 127 D CA 0.412 54.460 54.000 0.080 0.000 0.840 127 D CB -0.535 40.302 40.800 0.062 0.000 0.972 127 D HN 0.357 nan 8.370 nan 0.000 0.482 128 N N 1.174 119.900 118.700 0.043 0.000 2.039 128 N HA -0.139 4.581 4.740 -0.033 0.000 0.193 128 N C 2.067 177.583 175.510 0.010 0.000 1.044 128 N CA 0.866 53.931 53.050 0.026 0.000 0.847 128 N CB -0.370 38.132 38.487 0.026 0.000 1.030 128 N HN 0.157 nan 8.380 nan 0.000 0.422 129 L N 0.890 122.133 121.223 0.033 0.000 2.081 129 L HA -0.176 4.145 4.340 -0.033 0.000 0.212 129 L C 2.682 179.460 176.870 -0.153 0.000 1.080 129 L CA 1.487 56.342 54.840 0.024 0.000 0.754 129 L CB -0.543 41.607 42.059 0.151 0.000 0.893 129 L HN 0.404 nan 8.230 nan 0.000 0.433 130 E N 0.488 120.544 120.200 -0.239 0.000 2.047 130 E HA -0.281 4.049 4.350 -0.033 0.000 0.191 130 E C 2.245 178.707 176.600 -0.231 0.000 0.987 130 E CA 1.347 57.413 56.400 -0.557 0.000 0.799 130 E CB 0.082 29.605 29.700 -0.295 0.000 0.752 130 E HN 0.307 nan 8.360 nan 0.000 0.449 131 K N -0.141 120.214 120.400 -0.074 0.000 2.032 131 K HA -0.155 4.145 4.320 -0.033 0.000 0.209 131 K C 2.120 178.715 176.600 -0.007 0.000 1.048 131 K CA 1.690 57.976 56.287 -0.002 0.000 0.927 131 K CB -0.492 32.018 32.500 0.016 0.000 0.712 131 K HN 0.202 nan 8.250 nan 0.000 0.441 132 G N 1.705 110.486 108.800 -0.031 0.000 2.469 132 G HA2 -0.286 3.654 3.960 -0.033 0.000 0.219 132 G HA3 -0.286 3.654 3.960 -0.033 0.000 0.219 132 G C 1.412 176.300 174.900 -0.021 0.000 1.150 132 G CA 1.068 46.157 45.100 -0.018 0.000 0.763 132 G HN 0.341 nan 8.290 nan 0.000 0.561 133 L N 0.540 121.709 121.223 -0.089 0.000 1.994 133 L HA 0.072 4.393 4.340 -0.033 0.000 0.208 133 L C 2.767 179.669 176.870 0.053 0.000 1.071 133 L CA 1.448 56.238 54.840 -0.083 0.000 0.745 133 L CB -0.712 41.147 42.059 -0.333 0.000 0.892 133 L HN 0.234 nan 8.230 nan 0.000 0.431 134 L N -0.475 120.810 121.223 0.102 0.000 2.013 134 L HA -0.310 4.010 4.340 -0.033 0.000 0.212 134 L C 2.676 179.676 176.870 0.217 0.000 1.073 134 L CA 1.889 56.901 54.840 0.287 0.000 0.753 134 L CB -0.666 41.560 42.059 0.279 0.000 0.890 134 L HN 0.289 nan 8.230 nan 0.000 0.432 135 K N -0.295 120.164 120.400 0.099 0.000 2.032 135 K HA -0.198 4.102 4.320 -0.033 0.000 0.209 135 K C 2.207 178.814 176.600 0.013 0.000 1.048 135 K CA 1.548 57.855 56.287 0.034 0.000 0.927 135 K CB -0.312 32.200 32.500 0.020 0.000 0.712 135 K HN 0.326 nan 8.250 nan 0.000 0.441 136 A N 1.066 123.909 122.820 0.039 0.000 1.933 136 A HA -0.144 4.157 4.320 -0.033 0.000 0.218 136 A C 2.083 179.696 177.584 0.048 0.000 1.175 136 A CA 1.285 53.346 52.037 0.039 0.000 0.628 136 A CB -0.584 18.450 19.000 0.057 0.000 0.814 136 A HN 0.188 nan 8.150 nan 0.000 0.444 137 L N -1.027 120.259 121.223 0.104 0.000 2.083 137 L HA -0.176 4.145 4.340 -0.033 0.000 0.209 137 L C 2.570 179.405 176.870 -0.058 0.000 1.083 137 L CA 1.759 56.691 54.840 0.153 0.000 0.752 137 L CB -0.275 42.032 42.059 0.414 0.000 0.899 137 L HN 0.303 nan 8.230 nan 0.000 0.433 138 K N -0.093 120.151 120.400 -0.261 0.000 2.103 138 K HA -0.088 4.213 4.320 -0.033 0.000 0.204 138 K C 1.820 178.265 176.600 -0.258 0.000 1.052 138 K CA 1.135 57.090 56.287 -0.553 0.000 0.945 138 K CB -0.281 31.890 32.500 -0.548 0.000 0.722 138 K HN 0.037 nan 8.250 nan 0.000 0.443 139 V N 1.119 120.958 119.914 -0.127 0.000 2.295 139 V HA -0.230 3.870 4.120 -0.033 0.000 0.246 139 V C 2.236 178.312 176.094 -0.029 0.000 1.049 139 V CA 1.730 63.993 62.300 -0.062 0.000 1.024 139 V CB -0.601 31.203 31.823 -0.032 0.000 0.648 139 V HN 0.327 nan 8.190 nan 0.000 0.447 140 L N 0.853 122.065 121.223 -0.018 0.000 2.012 140 L HA -0.213 4.107 4.340 -0.033 0.000 0.210 140 L C 2.109 178.984 176.870 0.007 0.000 1.073 140 L CA 2.589 57.437 54.840 0.012 0.000 0.748 140 L CB -0.930 41.150 42.059 0.034 0.000 0.891 140 L HN 0.436 nan 8.230 nan 0.000 0.431 141 D N -0.935 119.439 120.400 -0.043 0.000 2.133 141 D HA -0.233 4.388 4.640 -0.033 0.000 0.195 141 D C 1.863 178.122 176.300 -0.067 0.000 0.997 141 D CA 1.386 55.350 54.000 -0.060 0.000 0.840 141 D CB -0.047 40.652 40.800 -0.168 0.000 0.947 141 D HN 0.370 nan 8.370 nan 0.000 0.452 142 N N -0.811 117.843 118.700 -0.077 0.000 2.104 142 N HA -0.216 4.505 4.740 -0.033 0.000 0.190 142 N C 1.565 177.061 175.510 -0.024 0.000 1.024 142 N CA 0.903 53.921 53.050 -0.053 0.000 0.853 142 N CB -0.645 37.817 38.487 -0.042 0.000 1.008 142 N HN 0.382 nan 8.380 nan 0.000 0.424 143 Y N 1.295 121.540 120.300 -0.092 0.000 2.181 143 Y HA -0.019 4.512 4.550 -0.032 0.000 0.288 143 Y C 2.077 177.914 175.900 -0.105 0.000 1.146 143 Y CA 1.250 59.296 58.100 -0.091 0.000 1.164 143 Y CB -0.329 38.074 38.460 -0.095 0.000 0.982 143 Y HN -0.013 nan 8.280 nan 0.000 0.515 144 L N -0.574 120.571 121.223 -0.129 0.000 2.217 144 L HA -0.140 4.181 4.340 -0.033 0.000 0.211 144 L C 2.243 178.999 176.870 -0.191 0.000 1.107 144 L CA 1.673 56.394 54.840 -0.198 0.000 0.783 144 L CB -0.722 41.252 42.059 -0.141 0.000 0.919 144 L HN 0.345 nan 8.230 nan 0.000 0.442 145 T N -5.215 109.251 114.554 -0.148 0.000 3.081 145 T HA 0.094 4.424 4.350 -0.033 0.000 0.250 145 T C 0.860 175.474 174.700 -0.143 0.000 1.100 145 T CA -0.184 61.844 62.100 -0.120 0.000 1.038 145 T CB 0.000 68.825 68.868 -0.073 0.000 0.962 145 T HN 0.028 nan 8.240 nan 0.000 0.516 146 S N 3.879 119.456 115.700 -0.206 0.000 2.465 146 S HA 0.408 4.859 4.470 -0.033 0.000 0.279 146 S C -2.526 171.940 174.600 -0.223 0.000 1.201 146 S CA -1.033 57.050 58.200 -0.195 0.000 1.053 146 S CB 0.796 63.870 63.200 -0.209 0.000 0.953 146 S HN 0.257 nan 8.310 nan 0.000 0.488 147 P HA 0.042 nan 4.420 nan 0.000 0.262 147 P C -0.440 176.774 177.300 -0.142 0.000 1.182 147 P CA 0.186 63.208 63.100 -0.130 0.000 0.761 147 P CB 0.286 31.934 31.700 -0.086 0.000 0.795 148 L N 6.225 127.366 121.223 -0.138 0.000 2.468 148 L HA 0.218 4.539 4.340 -0.033 0.000 0.254 148 L C -1.032 175.803 176.870 -0.058 0.000 1.171 148 L CA -1.797 52.982 54.840 -0.102 0.000 0.809 148 L CB 0.082 42.088 42.059 -0.088 0.000 1.155 148 L HN 0.267 nan 8.230 nan 0.000 0.473 149 P HA -0.170 nan 4.420 nan 0.000 0.218 149 P C 1.140 178.428 177.300 -0.019 0.000 1.148 149 P CA 0.760 63.847 63.100 -0.021 0.000 0.822 149 P CB 0.260 31.954 31.700 -0.009 0.000 0.784 150 E N 0.764 120.953 120.200 -0.018 0.000 2.130 150 E HA -0.221 4.110 4.350 -0.033 0.000 0.196 150 E C 1.253 177.840 176.600 -0.022 0.000 0.998 150 E CA 1.451 57.841 56.400 -0.015 0.000 0.806 150 E CB -0.737 28.956 29.700 -0.012 0.000 0.738 150 E HN 0.368 nan 8.360 nan 0.000 0.459 151 E N -0.204 119.976 120.200 -0.033 0.000 2.445 151 E HA 0.049 4.380 4.350 -0.033 0.000 0.189 151 E C 0.001 176.581 176.600 -0.033 0.000 1.069 151 E CA -0.191 56.187 56.400 -0.037 0.000 0.871 151 E CB 0.495 30.163 29.700 -0.052 0.000 0.991 151 E HN 0.038 nan 8.360 nan 0.000 0.481 152 V N 2.781 122.679 119.914 -0.028 0.000 2.625 152 V HA -0.152 3.948 4.120 -0.033 0.000 0.305 152 V C -0.038 176.043 176.094 -0.022 0.000 1.055 152 V CA 0.719 63.005 62.300 -0.024 0.000 1.209 152 V CB -0.021 31.791 31.823 -0.018 0.000 0.877 152 V HN 0.410 nan 8.190 nan 0.000 0.489 153 D N 3.020 123.406 120.400 -0.023 0.000 2.882 153 D HA -0.193 4.427 4.640 -0.033 0.000 0.229 153 D C 0.299 176.588 176.300 -0.019 0.000 1.167 153 D CA 1.589 55.577 54.000 -0.020 0.000 0.759 153 D CB -0.810 39.980 40.800 -0.016 0.000 1.088 153 D HN 1.058 nan 8.370 nan 0.000 0.425 154 E N -0.370 119.816 120.200 -0.023 0.000 2.133 154 E HA 0.576 4.906 4.350 -0.033 0.000 0.274 154 E C -0.137 176.448 176.600 -0.024 0.000 0.930 154 E CA -0.750 55.637 56.400 -0.022 0.000 0.770 154 E CB 1.608 31.295 29.700 -0.021 0.000 1.104 154 E HN 0.122 nan 8.360 nan 0.000 0.403 155 T N -0.182 114.359 114.554 -0.021 0.000 2.933 155 T HA 0.370 4.701 4.350 -0.033 0.000 0.305 155 T C -0.466 174.222 174.700 -0.019 0.000 1.092 155 T CA -1.014 61.073 62.100 -0.022 0.000 1.008 155 T CB 1.636 70.491 68.868 -0.021 0.000 1.102 155 T HN 0.361 nan 8.240 nan 0.000 0.469 156 S N 0.994 116.683 115.700 -0.020 0.000 2.499 156 S HA 0.568 5.018 4.470 -0.033 0.000 0.279 156 S C 1.648 176.239 174.600 -0.016 0.000 1.219 156 S CA -0.196 57.994 58.200 -0.017 0.000 1.062 156 S CB 0.518 63.708 63.200 -0.017 0.000 0.978 156 S HN 1.132 nan 8.310 nan 0.000 0.489 157 A N 4.341 127.153 122.820 -0.014 0.000 1.940 157 A HA -0.048 4.252 4.320 -0.033 0.000 0.219 157 A C 1.912 179.488 177.584 -0.013 0.000 1.176 157 A CA 1.282 53.312 52.037 -0.013 0.000 0.631 157 A CB -0.519 18.475 19.000 -0.011 0.000 0.814 157 A HN 0.888 nan 8.150 nan 0.000 0.446 158 E N -0.168 120.024 120.200 -0.012 0.000 2.478 158 E HA -0.066 4.264 4.350 -0.033 0.000 0.198 158 E C -0.360 176.232 176.600 -0.014 0.000 1.046 158 E CA 0.848 57.241 56.400 -0.012 0.000 0.870 158 E CB -0.162 29.531 29.700 -0.011 0.000 0.818 158 E HN 0.701 nan 8.360 nan 0.000 0.527 159 D N 0.459 120.849 120.400 -0.016 0.000 2.908 159 D HA 0.079 4.700 4.640 -0.033 0.000 0.361 159 D C -0.864 175.422 176.300 -0.023 0.000 1.416 159 D CA -0.140 53.848 54.000 -0.019 0.000 0.796 159 D CB 0.556 41.344 40.800 -0.020 0.000 1.185 159 D HN -0.034 nan 8.370 nan 0.000 0.451 160 E N 0.354 120.541 120.200 -0.021 0.000 2.415 160 E HA 0.332 4.663 4.350 -0.033 0.000 0.263 160 E C 1.214 177.798 176.600 -0.027 0.000 0.995 160 E CA 0.271 56.658 56.400 -0.023 0.000 0.915 160 E CB 0.777 30.466 29.700 -0.019 0.000 0.951 160 E HN 0.378 nan 8.360 nan 0.000 0.449 161 G N 1.880 110.661 108.800 -0.031 0.000 2.160 161 G HA2 -0.255 3.686 3.960 -0.033 0.000 0.251 161 G HA3 -0.255 3.686 3.960 -0.033 0.000 0.251 161 G C -0.057 174.815 174.900 -0.045 0.000 1.008 161 G CA 0.106 45.184 45.100 -0.037 0.000 0.724 161 G HN 0.364 nan 8.290 nan 0.000 0.514 162 V N 0.308 120.195 119.914 -0.046 0.000 2.487 162 V HA 0.709 4.809 4.120 -0.033 0.000 0.298 162 V C 0.823 176.880 176.094 -0.062 0.000 1.028 162 V CA -0.194 62.075 62.300 -0.053 0.000 0.860 162 V CB 1.714 33.513 31.823 -0.040 0.000 0.991 162 V HN 0.503 nan 8.190 nan 0.000 0.427 163 S N 2.766 118.417 115.700 -0.082 0.000 2.572 163 S HA 0.169 4.620 4.470 -0.033 0.000 0.279 163 S C 0.615 175.167 174.600 -0.081 0.000 1.341 163 S CA -0.119 58.024 58.200 -0.094 0.000 1.043 163 S CB 0.723 63.842 63.200 -0.136 0.000 0.887 163 S HN 0.749 nan 8.310 nan 0.000 0.516 164 Q N 1.658 121.411 119.800 -0.079 0.000 2.164 164 Q HA 0.102 4.422 4.340 -0.033 0.000 0.226 164 Q C 0.237 176.178 176.000 -0.098 0.000 0.813 164 Q CA -0.110 55.648 55.803 -0.075 0.000 0.978 164 Q CB 0.377 29.080 28.738 -0.058 0.000 1.149 164 Q HN 0.816 nan 8.270 nan 0.000 0.489 165 R N 0.170 120.604 120.500 -0.109 0.000 2.811 165 R HA 0.065 4.385 4.340 -0.033 0.000 0.265 165 R C 0.643 176.825 176.300 -0.197 0.000 1.026 165 R CA 0.358 56.381 56.100 -0.128 0.000 1.142 165 R CB 0.781 31.016 30.300 -0.109 0.000 1.027 165 R HN -0.213 nan 8.270 nan 0.000 0.465 166 K N 0.460 120.675 120.400 -0.309 0.000 2.067 166 K HA 0.092 4.393 4.320 -0.033 0.000 0.203 166 K C -0.012 176.176 176.600 -0.686 0.000 1.048 166 K CA 0.908 56.803 56.287 -0.653 0.000 0.954 166 K CB 0.035 31.889 32.500 -1.076 0.000 0.737 166 K HN 0.329 nan 8.250 nan 0.000 0.444 167 F N -0.303 119.679 119.950 0.053 0.000 2.671 167 F HA 0.244 4.752 4.527 -0.033 0.000 0.373 167 F C 1.485 177.247 175.800 -0.064 0.000 1.122 167 F CA -1.061 57.010 58.000 0.118 0.000 1.082 167 F CB 0.023 39.102 39.000 0.133 0.000 1.399 167 F HN -0.277 nan 8.300 nan 0.000 0.509 168 L N 0.071 121.344 121.223 0.083 0.000 2.034 168 L HA -0.261 4.059 4.340 -0.033 0.000 0.217 168 L C 1.192 178.136 176.870 0.122 0.000 1.077 168 L CA 2.210 57.046 54.840 -0.006 0.000 0.769 168 L CB -0.270 41.796 42.059 0.011 0.000 0.890 168 L HN 0.650 nan 8.230 nan 0.000 0.435 169 D N -1.667 118.808 120.400 0.125 0.000 2.469 169 D HA 0.306 4.926 4.640 -0.033 0.000 0.215 169 D C 0.349 176.691 176.300 0.070 0.000 1.154 169 D CA 0.656 54.719 54.000 0.106 0.000 0.832 169 D CB 0.707 41.564 40.800 0.095 0.000 1.008 169 D HN 0.352 nan 8.370 nan 0.000 0.506 170 G N -0.099 108.743 108.800 0.070 0.000 2.291 170 G HA2 -0.156 3.785 3.960 -0.033 0.000 0.249 170 G HA3 -0.156 3.785 3.960 -0.033 0.000 0.249 170 G C -0.267 174.690 174.900 0.095 0.000 1.340 170 G CA -0.558 44.572 45.100 0.051 0.000 1.017 170 G HN -0.008 nan 8.290 nan 0.000 0.470 171 N N 1.316 120.072 118.700 0.094 0.000 2.280 171 N HA 0.190 4.910 4.740 -0.033 0.000 0.192 171 N C -0.225 175.476 175.510 0.318 0.000 1.109 171 N CA 0.554 53.672 53.050 0.113 0.000 0.855 171 N CB 0.478 38.983 38.487 0.029 0.000 0.974 171 N HN 0.468 nan 8.380 nan 0.000 0.482 172 E N 0.356 120.733 120.200 0.295 0.000 2.207 172 E HA 0.301 4.632 4.350 -0.033 0.000 0.270 172 E C 0.052 176.712 176.600 0.099 0.000 0.927 172 E CA -0.707 55.820 56.400 0.212 0.000 0.799 172 E CB 2.047 31.803 29.700 0.093 0.000 1.172 172 E HN 0.031 nan 8.360 nan 0.000 0.404 173 L N 1.996 123.088 121.223 -0.217 0.000 2.455 173 L HA 0.122 4.442 4.340 -0.033 0.000 0.272 173 L C 1.020 177.813 176.870 -0.129 0.000 1.174 173 L CA 0.253 54.870 54.840 -0.370 0.000 0.869 173 L CB 0.113 41.851 42.059 -0.534 0.000 1.130 173 L HN 0.618 nan 8.230 nan 0.000 0.474 174 T N -0.745 113.764 114.554 -0.075 0.000 2.905 174 T HA 0.437 4.768 4.350 -0.033 0.000 0.283 174 T C 1.223 175.902 174.700 -0.035 0.000 1.031 174 T CA -0.961 61.122 62.100 -0.029 0.000 1.002 174 T CB 0.947 69.820 68.868 0.009 0.000 1.200 174 T HN 0.399 nan 8.240 nan 0.000 0.560 175 L N 0.474 121.686 121.223 -0.019 0.000 2.079 175 L HA -0.086 4.235 4.340 -0.033 0.000 0.210 175 L C 3.245 180.106 176.870 -0.014 0.000 1.081 175 L CA 1.731 56.561 54.840 -0.016 0.000 0.752 175 L CB -1.137 40.916 42.059 -0.009 0.000 0.896 175 L HN 0.944 nan 8.230 nan 0.000 0.433 176 A N 0.304 123.119 122.820 -0.008 0.000 1.873 176 A HA -0.282 4.018 4.320 -0.033 0.000 0.218 176 A C 1.977 179.567 177.584 0.010 0.000 1.193 176 A CA 2.268 54.301 52.037 -0.006 0.000 0.629 176 A CB -0.675 18.323 19.000 -0.004 0.000 0.826 176 A HN 0.456 nan 8.150 nan 0.000 0.447 177 D N -0.291 120.123 120.400 0.023 0.000 2.097 177 D HA -0.151 4.469 4.640 -0.033 0.000 0.195 177 D C 2.127 178.401 176.300 -0.043 0.000 0.989 177 D CA 1.700 55.717 54.000 0.028 0.000 0.827 177 D CB -0.613 40.159 40.800 -0.048 0.000 0.966 177 D HN 0.493 nan 8.370 nan 0.000 0.456 178 C N 1.038 120.307 119.300 -0.052 0.000 2.413 178 C HA -0.129 4.312 4.460 -0.033 0.000 0.277 178 C C 2.520 177.491 174.990 -0.032 0.000 1.265 178 C CA 0.424 59.420 59.018 -0.036 0.000 1.752 178 C CB -1.274 26.451 27.740 -0.024 0.000 1.998 178 C HN 0.366 nan 8.230 nan 0.000 0.489 179 N N 0.714 119.391 118.700 -0.038 0.000 2.109 179 N HA -0.070 4.650 4.740 -0.033 0.000 0.188 179 N C 1.518 176.975 175.510 -0.089 0.000 1.034 179 N CA 1.215 54.221 53.050 -0.073 0.000 0.846 179 N CB -0.466 37.988 38.487 -0.054 0.000 1.010 179 N HN 0.355 nan 8.380 nan 0.000 0.425 180 L N 0.671 121.872 121.223 -0.037 0.000 2.027 180 L HA 0.104 4.425 4.340 -0.033 0.000 0.206 180 L C 2.124 178.988 176.870 -0.010 0.000 1.074 180 L CA 1.264 56.100 54.840 -0.006 0.000 0.745 180 L CB -0.744 41.358 42.059 0.072 0.000 0.898 180 L HN 0.226 nan 8.230 nan 0.000 0.433 181 L N -0.331 120.859 121.223 -0.054 0.000 2.012 181 L HA -0.183 4.137 4.340 -0.033 0.000 0.210 181 L C -0.181 176.761 176.870 0.120 0.000 1.073 181 L CA 1.488 56.226 54.840 -0.170 0.000 0.748 181 L CB -1.900 39.839 42.059 -0.534 0.000 0.891 181 L HN 0.242 nan 8.230 nan 0.000 0.431 182 P HA -0.176 nan 4.420 nan 0.000 0.218 182 P C 1.297 178.658 177.300 0.102 0.000 1.148 182 P CA 1.419 64.622 63.100 0.172 0.000 0.822 182 P CB 0.056 31.770 31.700 0.024 0.000 0.784 183 K N -0.769 119.611 120.400 -0.035 0.000 2.031 183 K HA -0.012 4.289 4.320 -0.033 0.000 0.205 183 K C 2.067 178.747 176.600 0.133 0.000 1.049 183 K CA 0.983 57.235 56.287 -0.059 0.000 0.939 183 K CB -0.660 31.701 32.500 -0.232 0.000 0.717 183 K HN 0.117 nan 8.250 nan 0.000 0.438 184 L N 0.158 121.446 121.223 0.108 0.000 2.131 184 L HA -0.223 4.098 4.340 -0.033 0.000 0.210 184 L C 2.535 179.483 176.870 0.131 0.000 1.092 184 L CA 1.330 56.229 54.840 0.099 0.000 0.759 184 L CB -0.458 41.638 42.059 0.061 0.000 0.903 184 L HN 0.330 nan 8.230 nan 0.000 0.435 185 H N 0.341 119.497 119.070 0.144 0.000 2.326 185 H HA -0.145 4.391 4.556 -0.033 0.000 0.301 185 H C 2.192 177.567 175.328 0.078 0.000 1.081 185 H CA 1.801 57.981 56.048 0.221 0.000 1.334 185 H CB -0.013 29.980 29.762 0.384 0.000 1.385 185 H HN 0.152 nan 8.280 nan 0.000 0.504 186 I N -0.513 120.083 120.570 0.044 0.000 2.151 186 I HA -0.321 3.829 4.170 -0.033 0.000 0.243 186 I C 2.339 178.172 176.117 -0.473 0.000 1.080 186 I CA 1.322 62.552 61.300 -0.116 0.000 1.339 186 I CB -0.379 37.710 38.000 0.149 0.000 1.039 186 I HN 0.177 nan 8.210 nan 0.000 0.409 187 V N 0.264 119.822 119.914 -0.593 0.000 2.252 187 V HA -0.355 3.746 4.120 -0.033 0.000 0.249 187 V C 2.483 178.369 176.094 -0.347 0.000 1.056 187 V CA 1.992 63.756 62.300 -0.893 0.000 1.022 187 V CB -0.754 30.799 31.823 -0.451 0.000 0.641 187 V HN 0.480 nan 8.190 nan 0.000 0.445 188 Q N -0.664 119.050 119.800 -0.144 0.000 2.030 188 Q HA -0.200 4.120 4.340 -0.033 0.000 0.204 188 Q C 2.356 178.317 176.000 -0.065 0.000 0.986 188 Q CA 2.239 58.031 55.803 -0.018 0.000 0.843 188 Q CB -0.352 28.406 28.738 0.034 0.000 0.904 188 Q HN 0.570 nan 8.270 nan 0.000 0.420 189 V N 0.118 119.916 119.914 -0.194 0.000 2.343 189 V HA -0.224 3.877 4.120 -0.033 0.000 0.247 189 V C 2.269 178.310 176.094 -0.088 0.000 1.051 189 V CA 1.466 63.657 62.300 -0.182 0.000 1.036 189 V CB -0.458 31.188 31.823 -0.294 0.000 0.654 189 V HN 0.175 nan 8.190 nan 0.000 0.451 190 V N -1.221 118.647 119.914 -0.076 0.000 2.323 190 V HA -0.234 3.867 4.120 -0.033 0.000 0.244 190 V C 2.509 178.722 176.094 0.199 0.000 1.041 190 V CA 2.072 64.432 62.300 0.099 0.000 1.025 190 V CB -0.691 31.148 31.823 0.028 0.000 0.656 190 V HN 0.617 nan 8.190 nan 0.000 0.451 191 C N -0.275 119.139 119.300 0.189 0.000 2.422 191 C HA -0.132 4.309 4.460 -0.033 0.000 0.279 191 C C 2.769 177.915 174.990 0.261 0.000 1.305 191 C CA 0.885 60.081 59.018 0.296 0.000 1.757 191 C CB -0.959 27.028 27.740 0.411 0.000 1.962 191 C HN 0.530 nan 8.230 nan 0.000 0.499 192 K N 1.001 121.492 120.400 0.151 0.000 2.026 192 K HA -0.181 4.120 4.320 -0.033 0.000 0.208 192 K C 2.143 178.743 176.600 -0.000 0.000 1.048 192 K CA 1.523 57.855 56.287 0.075 0.000 0.929 192 K CB -0.140 32.367 32.500 0.013 0.000 0.713 192 K HN 0.248 nan 8.250 nan 0.000 0.439 193 K N -0.250 120.088 120.400 -0.103 0.000 2.155 193 K HA -0.110 4.190 4.320 -0.033 0.000 0.203 193 K C 0.915 177.298 176.600 -0.361 0.000 1.052 193 K CA 1.526 57.611 56.287 -0.336 0.000 0.948 193 K CB 0.114 32.240 32.500 -0.624 0.000 0.728 193 K HN 0.162 nan 8.250 nan 0.000 0.448 194 Y N -1.405 118.923 120.300 0.046 0.000 2.471 194 Y HA 0.362 4.901 4.550 -0.018 0.000 0.249 194 Y C 1.093 176.994 175.900 0.003 0.000 1.116 194 Y CA -0.405 57.707 58.100 0.019 0.000 1.240 194 Y CB 0.999 39.461 38.460 0.004 0.000 1.251 194 Y HN -0.118 nan 8.280 nan 0.000 0.527 195 R N -0.525 120.082 120.500 0.179 0.000 2.531 195 R HA 0.275 4.596 4.340 -0.033 0.000 0.316 195 R C 1.151 177.586 176.300 0.225 0.000 0.955 195 R CA 0.528 56.721 56.100 0.155 0.000 1.120 195 R CB 0.571 30.944 30.300 0.122 0.000 1.361 195 R HN 0.284 nan 8.270 nan 0.000 0.534 196 G N 2.095 111.000 108.800 0.175 0.000 2.258 196 G HA2 -0.323 3.618 3.960 -0.033 0.000 0.274 196 G HA3 -0.323 3.618 3.960 -0.033 0.000 0.274 196 G C -0.113 174.898 174.900 0.185 0.000 1.021 196 G CA 0.810 45.993 45.100 0.139 0.000 0.798 196 G HN 0.375 nan 8.290 nan 0.000 0.507 197 F N 2.027 122.040 119.950 0.106 0.000 2.436 197 F HA 0.688 5.200 4.527 -0.026 0.000 0.340 197 F C 0.529 176.369 175.800 0.067 0.000 1.113 197 F CA 0.052 58.120 58.000 0.114 0.000 1.022 197 F CB 1.775 40.919 39.000 0.242 0.000 1.128 197 F HN 0.255 nan 8.300 nan 0.000 0.466 198 T N 4.374 118.563 114.554 -0.610 0.000 2.906 198 T HA 0.532 4.863 4.350 -0.033 0.000 0.295 198 T C -0.306 173.938 174.700 -0.760 0.000 1.061 198 T CA -0.934 60.921 62.100 -0.409 0.000 1.000 198 T CB 1.503 70.249 68.868 -0.203 0.000 1.103 198 T HN 0.551 nan 8.240 nan 0.000 0.486 199 I N 2.714 123.109 120.570 -0.290 0.000 2.662 199 I HA 0.151 4.301 4.170 -0.033 0.000 0.285 199 I C -2.039 173.853 176.117 -0.374 0.000 1.161 199 I CA -1.551 59.619 61.300 -0.217 0.000 1.415 199 I CB 0.078 38.104 38.000 0.042 0.000 1.385 199 I HN 0.427 nan 8.210 nan 0.000 0.552 200 P HA 0.055 nan 4.420 nan 0.000 0.267 200 P C 0.323 177.328 177.300 -0.492 0.000 1.209 200 P CA -0.098 62.602 63.100 -0.665 0.000 0.763 200 P CB 0.402 31.514 31.700 -0.980 0.000 0.816 201 E N 2.583 122.576 120.200 -0.345 0.000 2.393 201 E HA -0.206 4.124 4.350 -0.033 0.000 0.201 201 E C 1.435 177.861 176.600 -0.290 0.000 1.025 201 E CA 1.025 57.186 56.400 -0.398 0.000 0.856 201 E CB -0.192 29.172 29.700 -0.560 0.000 0.771 201 E HN 0.510 nan 8.360 nan 0.000 0.526 202 A N 0.811 123.508 122.820 -0.206 0.000 2.169 202 A HA -0.006 4.295 4.320 -0.033 0.000 0.212 202 A C 0.441 178.192 177.584 0.279 0.000 1.153 202 A CA 0.020 52.047 52.037 -0.017 0.000 0.756 202 A CB 0.015 19.009 19.000 -0.009 0.000 0.813 202 A HN 0.054 nan 8.150 nan 0.000 0.471 203 F N 1.011 120.953 119.950 -0.012 0.000 2.652 203 F HA 0.296 4.802 4.527 -0.034 0.000 0.352 203 F C 1.308 177.153 175.800 0.075 0.000 1.259 203 F CA -0.937 57.082 58.000 0.033 0.000 1.249 203 F CB -0.313 38.720 39.000 0.056 0.000 1.628 203 F HN 0.138 nan 8.300 nan 0.000 0.654 204 R N 0.804 121.437 120.500 0.223 0.000 2.189 204 R HA -0.036 4.285 4.340 -0.033 0.000 0.218 204 R C 2.186 178.598 176.300 0.187 0.000 1.074 204 R CA 0.789 56.999 56.100 0.184 0.000 0.991 204 R CB -0.496 29.859 30.300 0.092 0.000 0.883 204 R HN 0.660 nan 8.270 nan 0.000 0.457 205 G N 0.195 109.075 108.800 0.133 0.000 2.414 205 G HA2 -0.180 3.761 3.960 -0.033 0.000 0.215 205 G HA3 -0.180 3.761 3.960 -0.033 0.000 0.215 205 G C 1.517 176.491 174.900 0.123 0.000 1.188 205 G CA 0.530 45.676 45.100 0.077 0.000 0.783 205 G HN 0.130 nan 8.290 nan 0.000 0.537 206 V N 0.462 120.488 119.914 0.185 0.000 2.332 206 V HA -0.182 3.918 4.120 -0.033 0.000 0.248 206 V C 2.366 178.595 176.094 0.226 0.000 1.055 206 V CA 1.970 64.416 62.300 0.243 0.000 1.038 206 V CB -0.615 31.386 31.823 0.298 0.000 0.651 206 V HN 0.371 nan 8.190 nan 0.000 0.450 207 F N 0.742 120.750 119.950 0.096 0.000 2.171 207 F HA -0.154 4.353 4.527 -0.034 0.000 0.300 207 F C 2.536 178.341 175.800 0.009 0.000 1.090 207 F CA 1.923 59.947 58.000 0.039 0.000 1.293 207 F CB -0.196 38.821 39.000 0.028 0.000 1.013 207 F HN -0.069 nan 8.300 nan 0.000 0.486 208 R N -1.463 119.062 120.500 0.042 0.000 2.062 208 R HA -0.165 4.156 4.340 -0.033 0.000 0.229 208 R C 2.157 178.393 176.300 -0.106 0.000 1.128 208 R CA 1.400 57.461 56.100 -0.065 0.000 0.960 208 R CB -0.895 29.413 30.300 0.013 0.000 0.855 208 R HN 0.329 nan 8.270 nan 0.000 0.432 209 Y N 1.555 121.750 120.300 -0.175 0.000 1.967 209 Y HA -0.338 4.192 4.550 -0.034 0.000 0.260 209 Y C 1.796 177.532 175.900 -0.272 0.000 1.181 209 Y CA 2.009 60.002 58.100 -0.178 0.000 1.097 209 Y CB -0.723 37.677 38.460 -0.099 0.000 0.934 209 Y HN 0.035 nan 8.280 nan 0.000 0.492 210 L N -1.160 119.814 121.223 -0.415 0.000 2.201 210 L HA -0.182 4.138 4.340 -0.033 0.000 0.212 210 L C 2.453 178.837 176.870 -0.810 0.000 1.105 210 L CA 1.221 55.573 54.840 -0.813 0.000 0.775 210 L CB -0.632 41.008 42.059 -0.699 0.000 0.913 210 L HN 0.120 nan 8.230 nan 0.000 0.440 211 S N -0.074 115.293 115.700 -0.556 0.000 2.368 211 S HA -0.113 4.338 4.470 -0.033 0.000 0.224 211 S C 1.747 176.216 174.600 -0.217 0.000 1.029 211 S CA 1.090 59.061 58.200 -0.382 0.000 0.988 211 S CB -0.199 62.735 63.200 -0.443 0.000 0.838 211 S HN 0.456 nan 8.310 nan 0.000 0.462 212 N N 1.253 119.818 118.700 -0.225 0.000 2.354 212 N HA 0.138 4.858 4.740 -0.033 0.000 0.179 212 N C 1.718 177.262 175.510 0.057 0.000 1.021 212 N CA 0.892 53.876 53.050 -0.110 0.000 0.887 212 N CB -0.273 38.035 38.487 -0.297 0.000 0.974 212 N HN 0.384 nan 8.380 nan 0.000 0.437 213 A N 0.399 123.128 122.820 -0.152 0.000 1.897 213 A HA -0.106 4.194 4.320 -0.033 0.000 0.215 213 A C 1.688 179.256 177.584 -0.027 0.000 1.181 213 A CA 0.911 52.770 52.037 -0.298 0.000 0.620 213 A CB -0.700 17.697 19.000 -1.005 0.000 0.821 213 A HN 0.181 nan 8.150 nan 0.000 0.443 214 Y N -0.133 120.156 120.300 -0.018 0.000 2.293 214 Y HA 0.020 4.549 4.550 -0.034 0.000 0.291 214 Y C 2.805 178.719 175.900 0.024 0.000 1.137 214 Y CA 0.083 58.240 58.100 0.096 0.000 1.202 214 Y CB -1.071 37.415 38.460 0.043 0.000 0.990 214 Y HN 0.324 nan 8.280 nan 0.000 0.537 215 A N -0.143 122.767 122.820 0.150 0.000 2.216 215 A HA -0.069 4.231 4.320 -0.033 0.000 0.214 215 A C 1.159 178.772 177.584 0.049 0.000 1.160 215 A CA 0.495 52.577 52.037 0.075 0.000 0.725 215 A CB -0.335 18.692 19.000 0.045 0.000 0.784 215 A HN -0.009 nan 8.150 nan 0.000 0.472 216 R N 0.386 120.915 120.500 0.048 0.000 2.229 216 R HA 0.181 4.502 4.340 -0.033 0.000 0.332 216 R C 0.817 177.032 176.300 -0.141 0.000 0.989 216 R CA 0.162 56.242 56.100 -0.034 0.000 0.842 216 R CB 0.903 31.169 30.300 -0.056 0.000 1.119 216 R HN 0.761 nan 8.270 nan 0.000 0.456 217 E N 1.760 121.830 120.200 -0.218 0.000 2.209 217 E HA -0.237 4.094 4.350 -0.033 0.000 0.196 217 E C 0.145 176.243 176.600 -0.837 0.000 0.993 217 E CA 1.438 57.602 56.400 -0.393 0.000 0.819 217 E CB 0.151 29.699 29.700 -0.253 0.000 0.745 217 E HN 0.491 nan 8.360 nan 0.000 0.477 218 E N 0.297 119.963 120.200 -0.891 0.000 2.153 218 E HA -0.136 4.194 4.350 -0.033 0.000 0.194 218 E C 1.476 177.705 176.600 -0.617 0.000 0.988 218 E CA 1.314 57.057 56.400 -1.096 0.000 0.811 218 E CB -0.273 28.993 29.700 -0.724 0.000 0.746 218 E HN 0.375 nan 8.360 nan 0.000 0.466 219 F N 0.715 120.357 119.950 -0.513 0.000 2.123 219 F HA 0.141 4.647 4.527 -0.035 0.000 0.289 219 F C 2.167 177.758 175.800 -0.348 0.000 1.099 219 F CA 1.146 58.924 58.000 -0.371 0.000 1.234 219 F CB -0.792 38.050 39.000 -0.263 0.000 1.034 219 F HN -0.003 nan 8.300 nan 0.000 0.479 220 A N -0.410 122.181 122.820 -0.382 0.000 1.883 220 A HA -0.193 4.108 4.320 -0.033 0.000 0.217 220 A C 2.295 179.599 177.584 -0.468 0.000 1.186 220 A CA 2.221 53.989 52.037 -0.449 0.000 0.624 220 A CB -1.371 17.508 19.000 -0.202 0.000 0.822 220 A HN 0.426 nan 8.150 nan 0.000 0.444 221 S N -0.883 114.554 115.700 -0.438 0.000 2.555 221 S HA -0.025 4.425 4.470 -0.033 0.000 0.230 221 S C 1.578 175.983 174.600 -0.326 0.000 0.978 221 S CA 1.366 59.383 58.200 -0.306 0.000 0.934 221 S CB -0.255 62.807 63.200 -0.230 0.000 0.766 221 S HN 0.892 nan 8.310 nan 0.000 0.533 222 T N -2.690 111.550 114.554 -0.523 0.000 3.040 222 T HA 0.254 4.585 4.350 -0.033 0.000 0.266 222 T C 0.400 174.906 174.700 -0.323 0.000 1.005 222 T CA -0.349 61.413 62.100 -0.564 0.000 0.906 222 T CB -0.627 67.711 68.868 -0.882 0.000 1.082 222 T HN 0.136 nan 8.240 nan 0.000 0.531 223 C N 4.319 123.348 119.300 -0.451 0.000 2.629 223 C HA 0.418 4.858 4.460 -0.033 0.000 0.410 223 C C -1.684 173.213 174.990 -0.156 0.000 1.339 223 C CA -1.179 57.576 59.018 -0.438 0.000 1.810 223 C CB -0.075 27.240 27.740 -0.708 0.000 2.549 223 C HN 0.455 nan 8.230 nan 0.000 0.589 224 P HA 0.105 nan 4.420 nan 0.000 0.271 224 P C -0.354 176.974 177.300 0.047 0.000 1.233 224 P CA -0.039 63.090 63.100 0.049 0.000 0.789 224 P CB 0.417 32.182 31.700 0.107 0.000 0.951 225 D N 1.058 121.487 120.400 0.049 0.000 2.443 225 D HA -0.045 4.576 4.640 -0.033 0.000 0.239 225 D C 1.020 177.360 176.300 0.067 0.000 1.136 225 D CA 0.290 54.315 54.000 0.041 0.000 0.879 225 D CB 0.194 41.014 40.800 0.033 0.000 1.195 225 D HN 0.297 nan 8.370 nan 0.000 0.443 226 D N 1.410 121.841 120.400 0.051 0.000 2.157 226 D HA -0.239 4.381 4.640 -0.033 0.000 0.191 226 D C 1.629 177.956 176.300 0.045 0.000 1.004 226 D CA 1.330 55.351 54.000 0.035 0.000 0.854 226 D CB 0.027 40.823 40.800 -0.008 0.000 0.936 226 D HN 0.649 nan 8.370 nan 0.000 0.446 227 E N 0.171 120.396 120.200 0.042 0.000 2.085 227 E HA -0.211 4.120 4.350 -0.033 0.000 0.194 227 E C 1.769 178.422 176.600 0.089 0.000 0.994 227 E CA 1.000 57.432 56.400 0.054 0.000 0.801 227 E CB 0.203 29.928 29.700 0.041 0.000 0.743 227 E HN 0.153 nan 8.360 nan 0.000 0.453 228 E N 0.613 120.869 120.200 0.095 0.000 2.031 228 E HA -0.186 4.145 4.350 -0.033 0.000 0.193 228 E C 2.280 178.980 176.600 0.167 0.000 0.994 228 E CA 1.056 57.527 56.400 0.117 0.000 0.800 228 E CB -0.348 29.416 29.700 0.107 0.000 0.752 228 E HN 0.454 nan 8.360 nan 0.000 0.447 229 I N 1.197 121.875 120.570 0.181 0.000 2.151 229 I HA -0.297 3.853 4.170 -0.033 0.000 0.243 229 I C 2.248 178.557 176.117 0.320 0.000 1.080 229 I CA 1.444 62.896 61.300 0.253 0.000 1.339 229 I CB -0.383 37.722 38.000 0.175 0.000 1.039 229 I HN 0.112 nan 8.210 nan 0.000 0.409 230 E N 0.662 121.000 120.200 0.229 0.000 2.150 230 E HA -0.170 4.161 4.350 -0.033 0.000 0.193 230 E C 2.316 179.128 176.600 0.353 0.000 0.985 230 E CA 0.967 57.545 56.400 0.296 0.000 0.814 230 E CB -0.059 29.709 29.700 0.114 0.000 0.752 230 E HN 0.475 nan 8.360 nan 0.000 0.466 231 L N 0.457 121.821 121.223 0.235 0.000 2.109 231 L HA -0.093 4.227 4.340 -0.033 0.000 0.207 231 L C 2.524 179.493 176.870 0.165 0.000 1.086 231 L CA 0.773 55.724 54.840 0.184 0.000 0.760 231 L CB -0.324 41.808 42.059 0.123 0.000 0.910 231 L HN 0.129 nan 8.230 nan 0.000 0.437 232 A N -0.824 122.107 122.820 0.185 0.000 1.978 232 A HA -0.245 4.056 4.320 -0.033 0.000 0.220 232 A C 1.768 179.333 177.584 -0.031 0.000 1.170 232 A CA 1.677 53.771 52.037 0.096 0.000 0.636 232 A CB -0.668 18.421 19.000 0.148 0.000 0.810 232 A HN 0.489 nan 8.150 nan 0.000 0.448 233 Y N -1.255 119.108 120.300 0.105 0.000 2.458 233 Y HA 0.156 4.693 4.550 -0.022 0.000 0.256 233 Y C 2.037 177.834 175.900 -0.171 0.000 1.159 233 Y CA 0.355 58.468 58.100 0.021 0.000 1.261 233 Y CB 0.362 38.897 38.460 0.125 0.000 1.119 233 Y HN 0.441 nan 8.280 nan 0.000 0.524 234 E N 0.465 120.666 120.200 0.002 0.000 2.274 234 E HA -0.223 4.107 4.350 -0.033 0.000 0.194 234 E C 1.692 178.193 176.600 -0.165 0.000 0.996 234 E CA 0.772 57.094 56.400 -0.130 0.000 0.840 234 E CB 0.257 30.012 29.700 0.093 0.000 0.772 234 E HN 0.587 nan 8.360 nan 0.000 0.491 235 Q N 0.022 119.756 119.800 -0.111 0.000 2.062 235 Q HA -0.100 4.220 4.340 -0.033 0.000 0.196 235 Q C 2.386 178.306 176.000 -0.133 0.000 0.967 235 Q CA 1.532 57.275 55.803 -0.101 0.000 0.832 235 Q CB 0.280 28.974 28.738 -0.073 0.000 0.899 235 Q HN 0.317 nan 8.270 nan 0.000 0.442 236 V N -2.289 117.536 119.914 -0.149 0.000 2.488 236 V HA 0.051 4.152 4.120 -0.033 0.000 0.246 236 V C 2.004 177.980 176.094 -0.195 0.000 1.046 236 V CA 1.467 63.678 62.300 -0.148 0.000 1.053 236 V CB -0.895 30.849 31.823 -0.133 0.000 0.679 236 V HN 0.294 nan 8.190 nan 0.000 0.458 237 A N 1.974 124.620 122.820 -0.291 0.000 1.968 237 A HA -0.102 4.199 4.320 -0.033 0.000 0.217 237 A C 2.293 179.656 177.584 -0.368 0.000 1.169 237 A CA 1.681 53.468 52.037 -0.417 0.000 0.638 237 A CB -0.541 17.999 19.000 -0.768 0.000 0.812 237 A HN 0.806 nan 8.150 nan 0.000 0.446 238 K N -0.291 119.908 120.400 -0.335 0.000 2.439 238 K HA 0.227 4.527 4.320 -0.033 0.000 0.197 238 K C 1.743 178.281 176.600 -0.103 0.000 1.041 238 K CA 0.999 57.186 56.287 -0.166 0.000 0.970 238 K CB -0.341 32.093 32.500 -0.110 0.000 0.773 238 K HN 0.216 nan 8.250 nan 0.000 0.479 239 A N 1.841 124.589 122.820 -0.120 0.000 1.933 239 A HA -0.057 4.243 4.320 -0.033 0.000 0.218 239 A C 1.134 178.676 177.584 -0.071 0.000 1.175 239 A CA 0.538 52.523 52.037 -0.086 0.000 0.628 239 A CB -0.408 18.538 19.000 -0.091 0.000 0.814 239 A HN 0.384 nan 8.150 nan 0.000 0.444 240 L N 1.493 122.665 121.223 -0.085 0.000 2.638 240 L HA 0.160 4.480 4.340 -0.033 0.000 0.273 240 L C -0.118 176.730 176.870 -0.038 0.000 1.147 240 L CA 0.379 55.178 54.840 -0.067 0.000 0.941 240 L CB -0.209 41.794 42.059 -0.094 0.000 1.251 240 L HN 0.156 nan 8.230 nan 0.000 0.479 241 K N 0.000 120.385 120.400 -0.025 0.000 2.780 241 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 241 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 241 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543