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 2h6j_1_A DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.588 177.584 0.007 0.000 1.274 9 A CA 0.000 52.041 52.037 0.006 0.000 0.836 9 A CB 0.000 19.002 19.000 0.004 0.000 0.831 10 E N 0.790 120.995 120.200 0.008 0.000 1.846 10 E HA -0.126 4.224 4.350 0.000 0.000 0.197 10 E C 0.287 176.898 176.600 0.018 0.000 0.749 10 E CA 0.612 57.019 56.400 0.011 0.000 1.689 10 E CB -1.305 28.404 29.700 0.014 0.000 4.286 10 E HN 0.895 nan 8.360 nan 0.000 0.672 11 Q N 1.168 120.982 119.800 0.024 0.000 2.639 11 Q HA 0.342 4.682 4.340 0.000 0.000 0.301 11 Q C 1.300 177.320 176.000 0.034 0.000 1.029 11 Q CA 0.066 55.891 55.803 0.037 0.000 0.936 11 Q CB -0.095 28.666 28.738 0.037 0.000 1.354 11 Q HN 0.716 nan 8.270 nan 0.000 0.417 12 I N -0.491 120.090 120.570 0.018 0.000 2.617 12 I HA -0.135 4.035 4.170 0.000 0.000 0.256 12 I C 1.700 177.821 176.117 0.007 0.000 1.167 12 I CA 0.603 61.903 61.300 -0.000 0.000 1.469 12 I CB -0.623 37.360 38.000 -0.028 0.000 1.098 12 I HN 0.227 nan 8.210 nan 0.000 0.436 13 M N 0.795 120.418 119.600 0.038 0.000 2.202 13 M HA -0.187 4.293 4.480 0.000 0.000 0.262 13 M C 2.706 179.129 176.300 0.206 0.000 1.063 13 M CA 1.804 57.182 55.300 0.129 0.000 1.097 13 M CB -1.949 30.767 32.600 0.194 0.000 1.382 13 M HN 0.394 nan 8.290 nan 0.000 0.413 14 R N 0.957 121.534 120.500 0.130 0.000 2.070 14 R HA -0.149 4.191 4.340 0.000 0.000 0.232 14 R C 1.810 178.180 176.300 0.118 0.000 1.138 14 R CA 2.222 58.395 56.100 0.122 0.000 0.936 14 R CB -1.938 28.408 30.300 0.078 0.000 0.839 14 R HN 0.467 nan 8.270 nan 0.000 0.429 15 D N -0.073 120.373 120.400 0.076 0.000 2.137 15 D HA -0.155 4.486 4.640 0.000 0.000 0.193 15 D C 2.185 178.528 176.300 0.072 0.000 0.993 15 D CA 1.802 55.835 54.000 0.055 0.000 0.846 15 D CB -0.278 40.536 40.800 0.024 0.000 0.990 15 D HN 0.496 nan 8.370 nan 0.000 0.448 16 R N 0.717 121.243 120.500 0.043 0.000 2.159 16 R HA -0.205 4.135 4.340 0.000 0.000 0.249 16 R C 2.471 178.911 176.300 0.233 0.000 1.136 16 R CA 1.613 57.734 56.100 0.035 0.000 0.951 16 R CB -0.837 29.325 30.300 -0.229 0.000 0.876 16 R HN 0.072 nan 8.270 nan 0.000 0.440 17 S N 0.155 116.112 115.700 0.429 0.000 2.389 17 S HA -0.303 4.167 4.470 0.000 0.000 0.229 17 S C 2.490 177.185 174.600 0.158 0.000 1.048 17 S CA 2.196 60.726 58.200 0.549 0.000 1.117 17 S CB -0.573 62.907 63.200 0.466 0.000 1.020 17 S HN 0.709 nan 8.310 nan 0.000 0.430 18 E N 1.139 121.406 120.200 0.110 0.000 2.114 18 E HA -0.196 4.154 4.350 0.000 0.000 0.199 18 E C 1.940 178.526 176.600 -0.024 0.000 1.008 18 E CA 1.655 58.071 56.400 0.026 0.000 0.810 18 E CB -1.172 28.552 29.700 0.039 0.000 0.739 18 E HN 0.549 nan 8.360 nan 0.000 0.456 19 L N -0.613 120.614 121.223 0.007 0.000 2.043 19 L HA -0.164 4.176 4.340 0.000 0.000 0.212 19 L C 2.822 179.658 176.870 -0.056 0.000 1.075 19 L CA 2.062 56.898 54.840 -0.006 0.000 0.752 19 L CB -0.345 41.728 42.059 0.023 0.000 0.891 19 L HN 0.465 nan 8.230 nan 0.000 0.432 20 A N -0.154 122.585 122.820 -0.135 0.000 1.843 20 A HA -0.151 4.169 4.320 0.000 0.000 0.213 20 A C 2.623 179.982 177.584 -0.375 0.000 1.202 20 A CA 2.001 53.864 52.037 -0.291 0.000 0.607 20 A CB -1.016 17.634 19.000 -0.583 0.000 0.847 20 A HN 0.447 nan 8.150 nan 0.000 0.445 21 R N -0.855 119.331 120.500 -0.525 0.000 2.133 21 R HA -0.258 4.082 4.340 0.000 0.000 0.245 21 R C 2.529 178.750 176.300 -0.132 0.000 1.137 21 R CA 3.730 59.654 56.100 -0.293 0.000 0.947 21 R CB -1.970 28.234 30.300 -0.159 0.000 0.865 21 R HN 0.851 nan 8.270 nan 0.000 0.437 22 K N -0.356 119.986 120.400 -0.096 0.000 1.991 22 K HA 0.033 4.353 4.320 0.000 0.000 0.212 22 K C 2.856 179.435 176.600 -0.035 0.000 1.049 22 K CA 1.861 58.120 56.287 -0.046 0.000 0.932 22 K CB -1.726 30.757 32.500 -0.029 0.000 0.717 22 K HN 0.792 nan 8.250 nan 0.000 0.441 23 G N 0.615 109.391 108.800 -0.038 0.000 2.462 23 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 23 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 23 G C 1.782 176.682 174.900 -0.001 0.000 1.121 23 G CA 1.039 46.131 45.100 -0.014 0.000 0.758 23 G HN 0.531 nan 8.290 nan 0.000 0.559 24 I N 1.076 121.634 120.570 -0.020 0.000 2.162 24 I HA -0.110 4.060 4.170 0.000 0.000 0.238 24 I C 3.318 179.441 176.117 0.010 0.000 1.076 24 I CA 0.888 62.192 61.300 0.006 0.000 1.353 24 I CB -0.410 37.584 38.000 -0.012 0.000 1.063 24 I HN 0.228 nan 8.210 nan 0.000 0.408 25 A N 1.134 123.951 122.820 -0.005 0.000 1.884 25 A HA -0.264 4.056 4.320 0.000 0.000 0.219 25 A C 2.211 179.799 177.584 0.007 0.000 1.197 25 A CA 2.397 54.435 52.037 0.001 0.000 0.637 25 A CB -1.285 17.712 19.000 -0.005 0.000 0.827 25 A HN 0.461 nan 8.150 nan 0.000 0.450 26 R N 0.561 121.064 120.500 0.006 0.000 4.886 26 R HA 0.450 4.790 4.340 0.000 0.000 0.181 26 R C 0.478 176.790 176.300 0.019 0.000 1.989 26 R CA 0.809 56.915 56.100 0.010 0.000 1.623 26 R CB -1.816 28.488 30.300 0.007 0.000 1.383 26 R HN 1.540 nan 8.270 nan 0.000 0.847 27 G N -1.503 107.311 108.800 0.023 0.000 2.632 27 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 27 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 27 G C -0.154 174.766 174.900 0.033 0.000 1.465 27 G CA -0.184 44.937 45.100 0.035 0.000 0.824 27 G HN 0.946 nan 8.290 nan 0.000 0.509 28 R N -0.178 120.344 120.500 0.036 0.000 2.890 28 R HA 0.575 4.915 4.340 0.000 0.000 0.271 28 R C 0.650 176.965 176.300 0.025 0.000 0.983 28 R CA 1.062 57.180 56.100 0.029 0.000 1.145 28 R CB -0.429 29.892 30.300 0.034 0.000 1.050 28 R HN 1.178 nan 8.270 nan 0.000 0.465 29 S N -1.469 114.241 115.700 0.017 0.000 2.689 29 S HA 0.795 5.265 4.470 0.000 0.000 0.306 29 S C -0.952 173.653 174.600 0.008 0.000 1.104 29 S CA -0.456 57.750 58.200 0.010 0.000 0.973 29 S CB 2.092 65.296 63.200 0.007 0.000 1.121 29 S HN 0.701 nan 8.310 nan 0.000 0.523 30 V N 1.373 121.288 119.914 0.003 0.000 2.841 30 V HA 0.634 4.754 4.120 0.000 0.000 0.310 30 V C -1.143 174.959 176.094 0.013 0.000 1.090 30 V CA -0.653 61.653 62.300 0.010 0.000 0.930 30 V CB 2.018 33.840 31.823 -0.002 0.000 1.014 30 V HN 0.655 nan 8.190 nan 0.000 0.425 31 V N 3.680 123.607 119.914 0.022 0.000 2.588 31 V HA 0.705 4.825 4.120 0.000 0.000 0.304 31 V C -0.631 175.459 176.094 -0.006 0.000 1.042 31 V CA -0.616 61.694 62.300 0.017 0.000 0.877 31 V CB 2.028 33.861 31.823 0.016 0.000 0.996 31 V HN 0.612 nan 8.190 nan 0.000 0.425 32 V N 5.477 125.370 119.914 -0.034 0.000 2.735 32 V HA 0.757 4.877 4.120 0.000 0.000 0.310 32 V C -0.725 175.316 176.094 -0.088 0.000 1.061 32 V CA -0.586 61.604 62.300 -0.184 0.000 0.913 32 V CB 1.793 33.459 31.823 -0.260 0.000 1.005 32 V HN 0.831 nan 8.190 nan 0.000 0.428 33 L N 1.322 122.451 121.223 -0.157 0.000 2.479 33 L HA 0.872 5.212 4.340 0.000 0.000 0.255 33 L C -0.354 176.352 176.870 -0.273 0.000 1.026 33 L CA -0.572 54.173 54.840 -0.159 0.000 0.842 33 L CB 1.695 43.893 42.059 0.232 0.000 1.444 33 L HN 0.424 nan 8.230 nan 0.000 0.409 34 T N 2.059 116.250 114.554 -0.604 0.000 2.749 34 T HA 0.749 5.099 4.350 0.000 0.000 0.287 34 T C -0.515 174.116 174.700 -0.114 0.000 0.970 34 T CA 0.006 61.890 62.100 -0.360 0.000 0.980 34 T CB 0.431 69.040 68.868 -0.431 0.000 0.924 34 T HN 0.642 nan 8.240 nan 0.000 0.456 35 F N 0.841 120.682 119.950 -0.181 0.000 3.470 35 F HA 0.774 5.301 4.527 0.000 0.000 0.323 35 F C 1.599 177.368 175.800 -0.052 0.000 1.340 35 F CA -0.935 57.014 58.000 -0.086 0.000 0.997 35 F CB -0.196 38.779 39.000 -0.041 0.000 1.631 35 F HN 0.361 nan 8.300 nan 0.000 0.497 36 R N 0.364 120.967 120.500 0.172 0.000 2.055 36 R HA 0.017 4.357 4.340 0.000 0.000 0.228 36 R C 1.377 177.501 176.300 -0.293 0.000 1.143 36 R CA 2.171 58.270 56.100 -0.002 0.000 0.945 36 R CB -2.088 28.327 30.300 0.192 0.000 0.841 36 R HN 0.756 nan 8.270 nan 0.000 0.429 37 D N -1.372 118.688 120.400 -0.567 0.000 2.144 37 D HA 0.084 4.724 4.640 0.000 0.000 0.200 37 D C 1.404 177.345 176.300 -0.599 0.000 0.978 37 D CA 2.164 55.874 54.000 -0.484 0.000 0.833 37 D CB 0.330 40.981 40.800 -0.248 0.000 0.961 37 D HN 0.650 nan 8.370 nan 0.000 0.470 38 G N -1.431 106.741 108.800 -1.047 0.000 3.815 38 G HA2 0.048 4.008 3.960 0.000 0.000 0.112 38 G HA3 0.048 4.008 3.960 0.000 0.000 0.112 38 G C -0.873 173.713 174.900 -0.522 0.000 2.124 38 G CA 0.089 44.843 45.100 -0.576 0.000 0.991 38 G HN 0.128 nan 8.290 nan 0.000 0.287 39 V N 1.202 120.914 119.914 -0.338 0.000 2.817 39 V HA 0.654 4.774 4.120 0.000 0.000 0.303 39 V C -1.484 174.677 176.094 0.112 0.000 1.151 39 V CA -0.522 61.721 62.300 -0.097 0.000 0.929 39 V CB 1.978 33.745 31.823 -0.093 0.000 1.030 39 V HN 0.786 nan 8.190 nan 0.000 0.427 40 L N 5.216 126.519 121.223 0.133 0.000 2.322 40 L HA 0.759 5.099 4.340 0.000 0.000 0.281 40 L C -1.336 175.384 176.870 -0.250 0.000 1.014 40 L CA 0.076 54.963 54.840 0.079 0.000 0.815 40 L CB 1.311 43.404 42.059 0.057 0.000 1.247 40 L HN 0.466 nan 8.230 nan 0.000 0.421 41 F N 5.051 125.033 119.950 0.053 0.000 2.402 41 F HA 0.623 5.150 4.527 0.000 0.000 0.355 41 F C -0.306 175.499 175.800 0.008 0.000 1.123 41 F CA -0.669 57.352 58.000 0.035 0.000 1.021 41 F CB 1.771 40.801 39.000 0.050 0.000 1.160 41 F HN 0.121 nan 8.300 nan 0.000 0.451 42 V N 2.980 122.972 119.914 0.130 0.000 2.525 42 V HA 0.898 5.018 4.120 0.000 0.000 0.299 42 V C -0.560 175.577 176.094 0.071 0.000 1.034 42 V CA -0.834 61.512 62.300 0.076 0.000 0.863 42 V CB 1.460 33.298 31.823 0.024 0.000 0.999 42 V HN 0.861 nan 8.190 nan 0.000 0.423 43 A N 2.879 125.739 122.820 0.066 0.000 2.517 43 A HA 0.796 5.116 4.320 0.000 0.000 0.297 43 A C -0.113 177.497 177.584 0.042 0.000 1.050 43 A CA -0.096 51.971 52.037 0.050 0.000 0.694 43 A CB 1.433 20.467 19.000 0.056 0.000 1.277 43 A HN 1.204 nan 8.150 nan 0.000 0.400 44 E N 1.383 121.602 120.200 0.032 0.000 2.311 44 E HA 0.294 4.644 4.350 0.000 0.000 0.247 44 E C -0.336 176.287 176.600 0.039 0.000 1.215 44 E CA 0.507 56.925 56.400 0.030 0.000 0.957 44 E CB -0.333 29.381 29.700 0.023 0.000 1.020 44 E HN 0.656 nan 8.360 nan 0.000 0.461 45 N N 3.561 122.287 118.700 0.043 0.000 2.617 45 N HA 0.279 5.019 4.740 0.000 0.000 0.263 45 N C -1.786 173.750 175.510 0.043 0.000 1.074 45 N CA -2.121 50.961 53.050 0.053 0.000 0.841 45 N CB 2.119 40.656 38.487 0.082 0.000 1.221 45 N HN 0.174 nan 8.380 nan 0.000 0.529 46 P HA -0.100 nan 4.420 nan 0.000 0.218 46 P C 0.425 177.736 177.300 0.019 0.000 1.149 46 P CA 0.522 63.634 63.100 0.020 0.000 0.817 46 P CB 0.234 31.941 31.700 0.011 0.000 0.785 47 S N 0.018 115.727 115.700 0.015 0.000 2.563 47 S HA 0.065 4.535 4.470 0.000 0.000 0.284 47 S C 1.500 176.122 174.600 0.036 0.000 1.331 47 S CA 0.585 58.787 58.200 0.005 0.000 1.047 47 S CB 0.100 63.283 63.200 -0.028 0.000 0.859 47 S HN 0.351 nan 8.310 nan 0.000 0.514 48 T N 1.526 116.094 114.554 0.023 0.000 3.015 48 T HA 0.391 4.741 4.350 0.000 0.000 0.250 48 T C 1.247 175.976 174.700 0.050 0.000 1.057 48 T CA 0.461 62.588 62.100 0.045 0.000 1.066 48 T CB 0.012 68.896 68.868 0.027 0.000 0.959 48 T HN 0.640 nan 8.240 nan 0.000 0.488 49 A N 1.110 123.925 122.820 -0.008 0.000 2.026 49 A HA 0.580 4.900 4.320 0.000 0.000 0.198 49 A C 0.764 178.215 177.584 -0.221 0.000 1.390 49 A CA -0.269 51.722 52.037 -0.075 0.000 0.915 49 A CB 0.183 19.148 19.000 -0.059 0.000 0.974 49 A HN 0.475 nan 8.150 nan 0.000 0.477 50 L N 2.903 124.027 121.223 -0.165 0.000 2.260 50 L HA 0.399 4.739 4.340 0.000 0.000 0.289 50 L C -0.313 176.542 176.870 -0.024 0.000 1.057 50 L CA -0.899 53.830 54.840 -0.185 0.000 0.811 50 L CB 0.320 42.153 42.059 -0.376 0.000 1.184 50 L HN 0.300 nan 8.230 nan 0.000 0.429 51 H N 2.608 121.779 119.070 0.169 0.000 2.505 51 H HA 0.420 4.976 4.556 0.000 0.000 0.358 51 H C 0.611 176.109 175.328 0.283 0.000 1.304 51 H CA -0.280 55.880 56.048 0.188 0.000 1.393 51 H CB 0.965 30.837 29.762 0.182 0.000 1.591 51 H HN 0.564 nan 8.280 nan 0.000 0.595 52 K N 0.007 120.620 120.400 0.356 0.000 2.521 52 K HA 0.449 4.769 4.320 0.000 0.000 0.213 52 K C -0.036 176.646 176.600 0.135 0.000 1.223 52 K CA 0.213 56.627 56.287 0.211 0.000 1.013 52 K CB 0.272 32.824 32.500 0.087 0.000 1.017 52 K HN 0.269 nan 8.250 nan 0.000 0.591 53 V N 0.723 120.751 119.914 0.190 0.000 2.789 53 V HA 0.794 4.914 4.120 0.000 0.000 0.311 53 V C -0.649 175.564 176.094 0.197 0.000 1.073 53 V CA -0.559 61.812 62.300 0.117 0.000 0.921 53 V CB 1.708 33.535 31.823 0.006 0.000 1.009 53 V HN 0.371 nan 8.190 nan 0.000 0.426 54 S N 2.090 117.867 115.700 0.129 0.000 2.607 54 S HA 0.503 4.973 4.470 0.000 0.000 0.273 54 S C -0.997 173.196 174.600 -0.679 0.000 1.148 54 S CA -0.654 57.480 58.200 -0.110 0.000 0.833 54 S CB 1.954 65.140 63.200 -0.023 0.000 1.130 54 S HN 0.922 nan 8.310 nan 0.000 0.470 55 E N 1.406 120.849 120.200 -1.261 0.000 2.324 55 E HA 0.466 4.816 4.350 0.000 0.000 0.271 55 E C 0.845 177.173 176.600 -0.453 0.000 1.028 55 E CA 0.014 55.621 56.400 -1.320 0.000 0.890 55 E CB 0.873 29.963 29.700 -1.016 0.000 1.004 55 E HN 0.655 nan 8.360 nan 0.000 0.431 56 L N 4.909 126.015 121.223 -0.195 0.000 2.316 56 L HA 0.204 4.544 4.340 0.000 0.000 0.207 56 L C 0.565 177.521 176.870 0.143 0.000 1.070 56 L CA 0.942 55.779 54.840 -0.006 0.000 0.820 56 L CB -0.767 41.369 42.059 0.129 0.000 0.992 56 L HN 0.772 nan 8.230 nan 0.000 0.466 57 Y N -2.086 118.183 120.300 -0.051 0.000 3.044 57 Y HA 0.425 4.975 4.550 0.000 0.000 0.295 57 Y C 0.673 176.578 175.900 0.009 0.000 1.754 57 Y CA -0.557 57.534 58.100 -0.016 0.000 1.082 57 Y CB 0.048 38.519 38.460 0.018 0.000 1.973 57 Y HN 0.049 nan 8.280 nan 0.000 0.427 58 D N 0.184 120.246 120.400 -0.563 0.000 2.117 58 D HA -0.043 4.597 4.640 0.000 0.000 0.197 58 D C 0.680 176.957 176.300 -0.039 0.000 0.987 58 D CA 1.583 55.382 54.000 -0.336 0.000 0.829 58 D CB 0.205 40.785 40.800 -0.368 0.000 0.961 58 D HN 0.214 nan 8.370 nan 0.000 0.460 59 R N -0.198 120.353 120.500 0.086 0.000 2.690 59 R HA 0.360 4.700 4.340 0.000 0.000 0.419 59 R C -0.498 175.915 176.300 0.188 0.000 1.090 59 R CA -0.206 55.970 56.100 0.127 0.000 1.064 59 R CB 0.454 30.821 30.300 0.111 0.000 1.391 59 R HN 0.126 nan 8.270 nan 0.000 0.586 60 L N -0.350 120.999 121.223 0.211 0.000 2.385 60 L HA 0.739 5.079 4.340 0.000 0.000 0.273 60 L C 0.302 177.302 176.870 0.217 0.000 0.990 60 L CA -1.037 53.948 54.840 0.242 0.000 0.821 60 L CB 2.474 44.691 42.059 0.263 0.000 1.279 60 L HN 0.078 nan 8.230 nan 0.000 0.412 61 G N 1.386 110.362 108.800 0.293 0.000 2.481 61 G HA2 0.705 4.665 3.960 0.000 0.000 0.315 61 G HA3 0.705 4.665 3.960 0.000 0.000 0.315 61 G C -2.025 173.012 174.900 0.227 0.000 1.231 61 G CA -0.356 44.867 45.100 0.204 0.000 0.968 61 G HN 0.348 nan 8.290 nan 0.000 0.482 62 F N 1.045 120.905 119.950 -0.150 0.000 2.578 62 F HA 0.799 5.326 4.527 0.000 0.000 0.311 62 F C -0.525 175.207 175.800 -0.114 0.000 1.094 62 F CA -1.011 56.962 58.000 -0.046 0.000 0.923 62 F CB 2.273 41.273 39.000 0.001 0.000 1.230 62 F HN 0.827 nan 8.300 nan 0.000 0.450 63 A N 3.879 126.309 122.820 -0.650 0.000 2.488 63 A HA 0.926 5.246 4.320 0.000 0.000 0.295 63 A C -1.752 175.353 177.584 -0.798 0.000 1.045 63 A CA 0.015 51.755 52.037 -0.494 0.000 0.703 63 A CB 1.005 20.009 19.000 0.007 0.000 1.271 63 A HN 1.668 nan 8.150 nan 0.000 0.400 64 A N 0.733 123.097 122.820 -0.759 0.000 2.486 64 A HA 1.007 5.327 4.320 0.000 0.000 0.277 64 A C -0.527 176.700 177.584 -0.596 0.000 1.282 64 A CA -0.143 51.484 52.037 -0.684 0.000 0.784 64 A CB 1.142 19.754 19.000 -0.647 0.000 1.350 64 A HN 2.332 nan 8.150 nan 0.000 0.454 65 V N -3.845 115.841 119.914 -0.379 0.000 3.098 65 V HA 0.899 5.019 4.120 0.000 0.000 0.294 65 V C 0.062 176.267 176.094 0.185 0.000 1.351 65 V CA 0.015 62.244 62.300 -0.119 0.000 0.999 65 V CB 0.715 32.510 31.823 -0.047 0.000 1.104 65 V HN 2.820 nan 8.190 nan 0.000 0.438 66 G N 0.565 109.552 108.800 0.312 0.000 2.306 66 G HA2 0.502 4.462 3.960 0.000 0.000 0.262 66 G HA3 0.502 4.462 3.960 0.000 0.000 0.262 66 G C -0.237 174.852 174.900 0.314 0.000 1.263 66 G CA 0.198 45.465 45.100 0.278 0.000 1.088 66 G HN 1.981 nan 8.290 nan 0.000 0.489 67 K N -0.753 119.719 120.400 0.121 0.000 2.416 67 K HA 0.527 4.847 4.320 0.000 0.000 0.283 67 K C 0.946 177.381 176.600 -0.274 0.000 1.037 67 K CA 0.734 57.011 56.287 -0.017 0.000 0.995 67 K CB 0.045 32.489 32.500 -0.094 0.000 0.938 67 K HN 1.571 nan 8.250 nan 0.000 0.475 68 Y N 3.399 123.414 120.300 -0.475 0.000 1.940 68 Y HA -0.443 4.107 4.550 0.000 0.000 0.250 68 Y C 2.379 177.695 175.900 -0.974 0.000 1.132 68 Y CA 3.432 60.923 58.100 -1.014 0.000 1.079 68 Y CB -0.313 37.925 38.460 -0.370 0.000 0.940 68 Y HN 0.951 nan 8.280 nan 0.000 0.490 69 N N 0.513 118.898 118.700 -0.526 0.000 2.111 69 N HA -0.294 4.446 4.740 0.000 0.000 0.197 69 N C 1.598 176.795 175.510 -0.522 0.000 1.011 69 N CA 2.385 55.126 53.050 -0.516 0.000 0.880 69 N CB -1.002 37.338 38.487 -0.245 0.000 1.031 69 N HN 0.682 nan 8.380 nan 0.000 0.444 70 E N 0.018 119.887 120.200 -0.553 0.000 2.072 70 E HA -0.116 4.234 4.350 0.000 0.000 0.191 70 E C 1.781 178.201 176.600 -0.300 0.000 0.985 70 E CA 1.473 57.482 56.400 -0.653 0.000 0.801 70 E CB -0.250 28.910 29.700 -0.901 0.000 0.750 70 E HN 0.667 nan 8.360 nan 0.000 0.452 71 F N 0.682 120.597 119.950 -0.058 0.000 2.615 71 F HA 0.184 4.711 4.527 0.000 0.000 0.297 71 F C 1.903 177.756 175.800 0.088 0.000 1.124 71 F CA 0.501 58.575 58.000 0.123 0.000 1.451 71 F CB -0.512 38.597 39.000 0.182 0.000 1.103 71 F HN -0.136 nan 8.300 nan 0.000 0.569 72 E N 1.624 121.646 120.200 -0.297 0.000 2.038 72 E HA -0.225 4.125 4.350 0.000 0.000 0.195 72 E C 1.666 178.205 176.600 -0.103 0.000 1.000 72 E CA 2.083 58.317 56.400 -0.276 0.000 0.803 72 E CB -0.529 28.682 29.700 -0.816 0.000 0.750 72 E HN 0.407 nan 8.360 nan 0.000 0.448 73 N N 0.092 118.737 118.700 -0.093 0.000 1.997 73 N HA -0.179 4.561 4.740 0.000 0.000 0.198 73 N C 1.813 177.379 175.510 0.094 0.000 1.063 73 N CA 1.861 54.918 53.050 0.011 0.000 0.860 73 N CB -0.641 37.903 38.487 0.095 0.000 1.063 73 N HN 0.157 nan 8.380 nan 0.000 0.424 74 L N 0.457 121.829 121.223 0.247 0.000 2.211 74 L HA -0.253 4.087 4.340 0.000 0.000 0.216 74 L C 2.591 179.643 176.870 0.304 0.000 1.092 74 L CA 1.130 56.220 54.840 0.416 0.000 0.767 74 L CB -0.360 42.063 42.059 0.608 0.000 0.894 74 L HN 0.262 nan 8.230 nan 0.000 0.437 75 R N 0.362 120.858 120.500 -0.006 0.000 2.055 75 R HA -0.102 4.238 4.340 0.000 0.000 0.228 75 R C 2.460 178.587 176.300 -0.288 0.000 1.143 75 R CA 1.293 57.038 56.100 -0.591 0.000 0.945 75 R CB -0.128 29.844 30.300 -0.546 0.000 0.841 75 R HN 0.326 nan 8.270 nan 0.000 0.429 76 R N 0.199 120.610 120.500 -0.148 0.000 2.097 76 R HA -0.143 4.197 4.340 0.000 0.000 0.236 76 R C 2.360 178.611 176.300 -0.081 0.000 1.135 76 R CA 1.651 57.690 56.100 -0.101 0.000 0.934 76 R CB -0.738 29.520 30.300 -0.069 0.000 0.846 76 R HN 0.281 nan 8.270 nan 0.000 0.431 77 A N 0.953 123.742 122.820 -0.051 0.000 1.971 77 A HA -0.207 4.113 4.320 0.000 0.000 0.222 77 A C 2.372 179.885 177.584 -0.118 0.000 1.182 77 A CA 2.179 54.177 52.037 -0.066 0.000 0.649 77 A CB -1.255 17.716 19.000 -0.048 0.000 0.818 77 A HN 0.560 nan 8.150 nan 0.000 0.458 78 G N -0.150 108.564 108.800 -0.143 0.000 2.424 78 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 78 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 78 G C 1.422 176.278 174.900 -0.074 0.000 1.202 78 G CA 0.867 45.870 45.100 -0.162 0.000 0.793 78 G HN 0.349 nan 8.290 nan 0.000 0.534 79 I N 0.975 121.494 120.570 -0.086 0.000 2.147 79 I HA -0.228 3.942 4.170 0.000 0.000 0.245 79 I C 2.867 178.953 176.117 -0.051 0.000 1.059 79 I CA 1.142 62.408 61.300 -0.057 0.000 1.320 79 I CB -1.298 36.657 38.000 -0.075 0.000 1.021 79 I HN 0.035 nan 8.210 nan 0.000 0.415 80 V N 0.345 120.224 119.914 -0.058 0.000 2.221 80 V HA -0.313 3.807 4.120 0.000 0.000 0.242 80 V C 2.528 178.575 176.094 -0.078 0.000 1.041 80 V CA 2.260 64.524 62.300 -0.060 0.000 0.995 80 V CB -0.979 30.814 31.823 -0.051 0.000 0.635 80 V HN 0.464 nan 8.190 nan 0.000 0.448 81 H N 0.245 119.231 119.070 -0.139 0.000 2.501 81 H HA -0.220 4.336 4.556 0.000 0.000 0.296 81 H C 1.880 177.106 175.328 -0.170 0.000 1.115 81 H CA 1.837 57.795 56.048 -0.150 0.000 1.242 81 H CB -0.070 29.574 29.762 -0.196 0.000 1.363 81 H HN 0.432 nan 8.280 nan 0.000 0.537 82 A N -0.143 122.529 122.820 -0.247 0.000 1.861 82 A HA -0.069 4.251 4.320 0.000 0.000 0.212 82 A C 2.202 179.502 177.584 -0.475 0.000 1.199 82 A CA 1.061 52.835 52.037 -0.439 0.000 0.613 82 A CB -0.306 18.438 19.000 -0.427 0.000 0.846 82 A HN 0.443 nan 8.150 nan 0.000 0.446 83 D N -0.367 119.896 120.400 -0.229 0.000 2.116 83 D HA -0.179 4.461 4.640 0.000 0.000 0.193 83 D C 1.982 178.241 176.300 -0.068 0.000 0.998 83 D CA 1.259 55.227 54.000 -0.053 0.000 0.836 83 D CB -0.275 40.523 40.800 -0.003 0.000 0.951 83 D HN 0.184 nan 8.370 nan 0.000 0.449 84 M N 0.229 119.748 119.600 -0.135 0.000 2.073 84 M HA -0.180 4.300 4.480 0.000 0.000 0.258 84 M C 2.234 178.491 176.300 -0.072 0.000 1.070 84 M CA 1.547 56.782 55.300 -0.108 0.000 1.103 84 M CB -0.794 31.701 32.600 -0.174 0.000 1.321 84 M HN 0.009 nan 8.290 nan 0.000 0.405 85 R N -0.952 119.442 120.500 -0.178 0.000 2.120 85 R HA -0.082 4.258 4.340 0.000 0.000 0.234 85 R C 2.287 178.628 176.300 0.068 0.000 1.123 85 R CA 1.232 57.314 56.100 -0.030 0.000 0.975 85 R CB -0.700 29.512 30.300 -0.148 0.000 0.866 85 R HN 0.550 nan 8.270 nan 0.000 0.446 86 G N -0.365 108.430 108.800 -0.009 0.000 2.422 86 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 86 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 86 G C 1.155 176.147 174.900 0.153 0.000 1.140 86 G CA 0.372 45.546 45.100 0.123 0.000 0.775 86 G HN 0.315 nan 8.290 nan 0.000 0.545 87 Y N 1.209 121.512 120.300 0.006 0.000 2.206 87 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 87 Y C 3.092 178.952 175.900 -0.067 0.000 1.123 87 Y CA 1.588 59.677 58.100 -0.019 0.000 1.142 87 Y CB -0.318 38.119 38.460 -0.038 0.000 1.006 87 Y HN 0.213 nan 8.280 nan 0.000 0.518 88 S N -1.221 114.473 115.700 -0.011 0.000 2.399 88 S HA -0.131 4.339 4.470 0.000 0.000 0.231 88 S C 0.987 175.298 174.600 -0.481 0.000 1.022 88 S CA 1.695 59.723 58.200 -0.287 0.000 0.983 88 S CB -0.234 62.754 63.200 -0.353 0.000 0.803 88 S HN 0.559 nan 8.310 nan 0.000 0.480 89 Y N -0.391 119.870 120.300 -0.064 0.000 3.057 89 Y HA 0.520 5.070 4.550 0.000 0.000 0.148 89 Y C -0.159 175.712 175.900 -0.049 0.000 0.877 89 Y CA -0.503 57.563 58.100 -0.058 0.000 1.833 89 Y CB 0.444 38.878 38.460 -0.043 0.000 1.278 89 Y HN 0.117 nan 8.280 nan 0.000 0.357 90 D N -1.167 119.350 120.400 0.195 0.000 2.871 90 D HA 0.247 4.887 4.640 0.000 0.000 0.209 90 D C -0.083 176.295 176.300 0.130 0.000 1.292 90 D CA -0.477 53.590 54.000 0.111 0.000 0.869 90 D CB 1.274 42.122 40.800 0.079 0.000 1.663 90 D HN 0.209 nan 8.370 nan 0.000 0.557 91 R N 1.768 122.366 120.500 0.163 0.000 2.198 91 R HA -0.252 4.088 4.340 0.000 0.000 0.258 91 R C 2.006 178.441 176.300 0.225 0.000 1.173 91 R CA 1.989 58.254 56.100 0.276 0.000 0.991 91 R CB -0.653 29.778 30.300 0.218 0.000 0.879 91 R HN 0.448 nan 8.270 nan 0.000 0.460 92 R N 1.715 122.289 120.500 0.123 0.000 2.328 92 R HA -0.086 4.254 4.340 0.000 0.000 0.207 92 R C 1.166 177.501 176.300 0.058 0.000 1.056 92 R CA 1.672 57.821 56.100 0.082 0.000 1.016 92 R CB -0.673 29.657 30.300 0.050 0.000 0.872 92 R HN 0.364 nan 8.270 nan 0.000 0.471 93 D N -0.766 119.663 120.400 0.048 0.000 2.407 93 D HA 0.115 4.755 4.640 0.000 0.000 0.208 93 D C -0.393 175.887 176.300 -0.033 0.000 1.083 93 D CA 0.116 54.103 54.000 -0.021 0.000 0.844 93 D CB 0.756 41.499 40.800 -0.095 0.000 0.967 93 D HN 0.203 nan 8.370 nan 0.000 0.506 94 V N 2.519 122.438 119.914 0.009 0.000 2.479 94 V HA 0.152 4.272 4.120 0.000 0.000 0.281 94 V C 1.013 177.119 176.094 0.020 0.000 1.031 94 V CA 0.244 62.505 62.300 -0.064 0.000 1.038 94 V CB 0.828 32.511 31.823 -0.233 0.000 0.981 94 V HN 0.186 nan 8.190 nan 0.000 0.478 95 T N 1.789 116.343 114.554 -0.001 0.000 2.807 95 T HA 0.620 4.970 4.350 0.000 0.000 0.277 95 T C 1.124 175.852 174.700 0.047 0.000 1.006 95 T CA 0.013 62.137 62.100 0.041 0.000 1.006 95 T CB 1.768 70.649 68.868 0.021 0.000 1.274 95 T HN 0.546 nan 8.240 nan 0.000 0.569 96 G N -0.417 108.428 108.800 0.074 0.000 2.441 96 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 96 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 96 G C 1.532 176.324 174.900 -0.180 0.000 1.164 96 G CA 0.461 45.601 45.100 0.067 0.000 0.811 96 G HN 0.793 nan 8.290 nan 0.000 0.535 97 R N 0.813 121.207 120.500 -0.177 0.000 2.103 97 R HA -0.085 4.255 4.340 0.000 0.000 0.242 97 R C 2.651 178.813 176.300 -0.230 0.000 1.142 97 R CA 2.023 57.929 56.100 -0.324 0.000 0.960 97 R CB -0.367 29.894 30.300 -0.065 0.000 0.858 97 R HN 0.307 nan 8.270 nan 0.000 0.439 98 S N 0.630 116.266 115.700 -0.107 0.000 2.354 98 S HA -0.153 4.317 4.470 0.000 0.000 0.219 98 S C 1.810 176.364 174.600 -0.076 0.000 1.035 98 S CA 1.605 59.774 58.200 -0.052 0.000 1.037 98 S CB -0.368 62.840 63.200 0.014 0.000 0.956 98 S HN 0.251 nan 8.310 nan 0.000 0.428 99 L N 1.309 122.511 121.223 -0.035 0.000 2.187 99 L HA -0.135 4.205 4.340 0.000 0.000 0.213 99 L C 2.463 179.358 176.870 0.042 0.000 1.100 99 L CA 1.091 55.917 54.840 -0.023 0.000 0.765 99 L CB -0.708 41.417 42.059 0.109 0.000 0.904 99 L HN 0.309 nan 8.230 nan 0.000 0.437 100 A N 0.189 122.946 122.820 -0.105 0.000 1.824 100 A HA -0.215 4.105 4.320 0.000 0.000 0.215 100 A C 2.113 179.663 177.584 -0.057 0.000 1.209 100 A CA 1.782 53.727 52.037 -0.152 0.000 0.614 100 A CB -0.790 17.791 19.000 -0.699 0.000 0.852 100 A HN 0.419 nan 8.150 nan 0.000 0.447 101 N N 0.425 119.044 118.700 -0.134 0.000 2.064 101 N HA -0.320 4.420 4.740 0.000 0.000 0.200 101 N C 1.968 177.425 175.510 -0.087 0.000 1.028 101 N CA 2.054 55.052 53.050 -0.086 0.000 0.880 101 N CB -0.839 37.593 38.487 -0.091 0.000 1.062 101 N HN 0.522 nan 8.380 nan 0.000 0.454 102 A N 1.071 123.786 122.820 -0.175 0.000 1.873 102 A HA -0.269 4.051 4.320 0.000 0.000 0.219 102 A C 2.121 179.600 177.584 -0.175 0.000 1.269 102 A CA 2.082 53.935 52.037 -0.308 0.000 0.671 102 A CB -1.607 17.014 19.000 -0.632 0.000 0.842 102 A HN 0.489 nan 8.150 nan 0.000 0.460 103 Y N -0.290 119.944 120.300 -0.110 0.000 2.139 103 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 103 Y C 2.976 178.855 175.900 -0.034 0.000 1.179 103 Y CA 1.277 59.357 58.100 -0.035 0.000 1.161 103 Y CB -0.461 38.016 38.460 0.029 0.000 0.970 103 Y HN 0.429 nan 8.280 nan 0.000 0.511 104 A N -0.010 122.883 122.820 0.122 0.000 1.849 104 A HA -0.370 3.950 4.320 0.000 0.000 0.217 104 A C 2.144 179.736 177.584 0.013 0.000 1.202 104 A CA 2.223 54.286 52.037 0.042 0.000 0.629 104 A CB -1.163 17.841 19.000 0.008 0.000 0.834 104 A HN 0.559 nan 8.150 nan 0.000 0.447 105 Q N -1.211 118.581 119.800 -0.014 0.000 2.112 105 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 105 Q C 2.161 178.148 176.000 -0.022 0.000 0.987 105 Q CA 2.392 58.178 55.803 -0.028 0.000 0.858 105 Q CB -0.344 28.362 28.738 -0.053 0.000 0.905 105 Q HN 0.687 nan 8.270 nan 0.000 0.420 106 T N 1.297 115.838 114.554 -0.022 0.000 2.674 106 T HA -0.139 4.211 4.350 0.000 0.000 0.265 106 T C 1.877 176.569 174.700 -0.013 0.000 1.039 106 T CA 1.345 63.431 62.100 -0.025 0.000 1.150 106 T CB -0.279 68.583 68.868 -0.011 0.000 0.864 106 T HN 0.232 nan 8.240 nan 0.000 0.427 107 L N 0.669 121.914 121.223 0.038 0.000 2.017 107 L HA -0.027 4.313 4.340 0.000 0.000 0.208 107 L C 3.059 179.956 176.870 0.045 0.000 1.073 107 L CA 1.411 56.276 54.840 0.041 0.000 0.745 107 L CB -1.090 41.020 42.059 0.085 0.000 0.894 107 L HN 0.385 nan 8.230 nan 0.000 0.432 108 G N -0.797 108.015 108.800 0.020 0.000 2.503 108 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 108 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 108 G C 1.535 176.486 174.900 0.086 0.000 1.131 108 G CA 1.569 46.689 45.100 0.034 0.000 0.756 108 G HN 0.350 nan 8.290 nan 0.000 0.572 109 T N 1.115 115.691 114.554 0.037 0.000 2.770 109 T HA 0.035 4.385 4.350 0.000 0.000 0.263 109 T C 2.398 177.109 174.700 0.019 0.000 1.039 109 T CA 0.824 62.936 62.100 0.020 0.000 1.142 109 T CB -0.144 68.714 68.868 -0.016 0.000 0.868 109 T HN 0.258 nan 8.240 nan 0.000 0.435 110 I N 0.647 121.206 120.570 -0.020 0.000 2.113 110 I HA -0.238 3.932 4.170 0.000 0.000 0.242 110 I C 2.180 178.322 176.117 0.042 0.000 1.064 110 I CA 1.649 62.906 61.300 -0.072 0.000 1.320 110 I CB -0.487 37.363 38.000 -0.250 0.000 1.028 110 I HN 0.111 nan 8.210 nan 0.000 0.406 111 F N 1.843 121.784 119.950 -0.016 0.000 2.043 111 F HA -0.317 4.210 4.527 0.000 0.000 0.297 111 F C 2.683 178.500 175.800 0.029 0.000 1.118 111 F CA 2.490 60.516 58.000 0.042 0.000 1.202 111 F CB -0.809 38.216 39.000 0.041 0.000 0.965 111 F HN 0.012 nan 8.300 nan 0.000 0.482 112 T N -0.716 113.887 114.554 0.082 0.000 2.867 112 T HA -0.137 4.213 4.350 0.000 0.000 0.268 112 T C 1.633 176.299 174.700 -0.058 0.000 1.057 112 T CA 1.864 63.954 62.100 -0.016 0.000 1.136 112 T CB -0.186 68.713 68.868 0.052 0.000 0.874 112 T HN 0.407 nan 8.240 nan 0.000 0.466 113 E N -0.204 119.973 120.200 -0.037 0.000 2.306 113 E HA 0.162 4.512 4.350 0.000 0.000 0.201 113 E C 0.783 177.360 176.600 -0.040 0.000 0.874 113 E CA -0.275 56.102 56.400 -0.038 0.000 0.972 113 E CB 0.222 29.907 29.700 -0.024 0.000 0.957 113 E HN 0.171 nan 8.360 nan 0.000 0.492 114 Q N 2.054 121.831 119.800 -0.037 0.000 2.414 114 Q HA -0.049 4.291 4.340 0.000 0.000 0.288 114 Q C -1.658 174.334 176.000 -0.014 0.000 1.086 114 Q CA -0.382 55.410 55.803 -0.018 0.000 0.943 114 Q CB 0.538 29.271 28.738 -0.009 0.000 1.282 114 Q HN -0.032 nan 8.270 nan 0.000 0.438 115 P HA -0.121 nan 4.420 nan 0.000 0.223 115 P C -0.628 176.675 177.300 0.005 0.000 1.151 115 P CA 1.302 64.401 63.100 -0.001 0.000 0.787 115 P CB 0.390 32.096 31.700 0.010 0.000 0.788 116 K N 0.522 120.946 120.400 0.041 0.000 2.535 116 K HA 0.339 4.659 4.320 0.000 0.000 0.250 116 K C -2.753 173.925 176.600 0.130 0.000 0.948 116 K CA -2.485 53.838 56.287 0.060 0.000 0.796 116 K CB 2.601 35.144 32.500 0.071 0.000 1.216 116 K HN -0.216 nan 8.250 nan 0.000 0.432 117 P HA -0.069 nan 4.420 nan 0.000 0.271 117 P C -0.913 176.633 177.300 0.411 0.000 1.238 117 P CA -0.102 63.154 63.100 0.260 0.000 0.794 117 P CB 0.373 32.262 31.700 0.315 0.000 0.959 118 Y N 0.033 120.473 120.300 0.232 0.000 2.367 118 Y HA 0.160 4.710 4.550 0.000 0.000 0.342 118 Y C 1.032 177.048 175.900 0.193 0.000 0.979 118 Y CA -0.616 57.593 58.100 0.183 0.000 1.161 118 Y CB 0.256 38.828 38.460 0.185 0.000 1.155 118 Y HN 0.353 nan 8.280 nan 0.000 0.503 119 E N 3.556 123.860 120.200 0.174 0.000 1.842 119 E HA 0.317 4.667 4.350 0.000 0.000 0.278 119 E C -0.918 175.771 176.600 0.148 0.000 1.171 119 E CA -0.024 56.440 56.400 0.106 0.000 1.127 119 E CB 0.110 29.833 29.700 0.038 0.000 1.100 119 E HN 0.234 nan 8.360 nan 0.000 0.456 120 V N 1.103 121.154 119.914 0.229 0.000 3.147 120 V HA 0.689 4.809 4.120 0.000 0.000 0.306 120 V C -0.416 175.810 176.094 0.219 0.000 1.209 120 V CA -0.867 61.584 62.300 0.251 0.000 1.023 120 V CB 2.154 34.172 31.823 0.324 0.000 1.059 120 V HN 0.458 nan 8.190 nan 0.000 0.435 121 E N 2.174 122.451 120.200 0.129 0.000 2.291 121 E HA 0.811 5.161 4.350 0.000 0.000 0.276 121 E C -1.518 175.047 176.600 -0.059 0.000 0.896 121 E CA -0.376 56.063 56.400 0.064 0.000 0.774 121 E CB 1.956 31.689 29.700 0.055 0.000 1.227 121 E HN 0.679 nan 8.360 nan 0.000 0.413 122 I N 0.691 121.190 120.570 -0.117 0.000 2.646 122 I HA 0.649 4.819 4.170 0.000 0.000 0.299 122 I C -0.502 175.456 176.117 -0.265 0.000 1.036 122 I CA -1.153 59.961 61.300 -0.311 0.000 1.074 122 I CB 2.246 40.004 38.000 -0.404 0.000 1.258 122 I HN 0.694 nan 8.210 nan 0.000 0.430 123 C N 6.457 125.546 119.300 -0.351 0.000 2.364 123 C HA 0.721 5.181 4.460 0.000 0.000 0.324 123 C C -0.606 174.349 174.990 -0.058 0.000 1.234 123 C CA -0.287 58.653 59.018 -0.130 0.000 1.417 123 C CB 0.537 28.253 27.740 -0.040 0.000 2.101 123 C HN 0.522 nan 8.230 nan 0.000 0.466 124 V N 5.681 125.661 119.914 0.111 0.000 2.459 124 V HA 0.836 4.956 4.120 0.000 0.000 0.295 124 V C 0.436 176.723 176.094 0.323 0.000 1.029 124 V CA -0.088 62.361 62.300 0.249 0.000 0.874 124 V CB 1.454 33.441 31.823 0.273 0.000 0.985 124 V HN 1.119 nan 8.190 nan 0.000 0.438 125 A N 3.625 126.663 122.820 0.362 0.000 2.393 125 A HA 0.921 5.241 4.320 0.000 0.000 0.306 125 A C -0.284 177.479 177.584 0.298 0.000 1.050 125 A CA -0.214 52.014 52.037 0.317 0.000 0.724 125 A CB 1.699 20.892 19.000 0.323 0.000 1.248 125 A HN 1.062 nan 8.150 nan 0.000 0.424 126 E N 0.895 121.229 120.200 0.223 0.000 2.224 126 E HA 0.592 4.942 4.350 0.000 0.000 0.265 126 E C -1.431 175.236 176.600 0.113 0.000 0.878 126 E CA -0.715 55.797 56.400 0.186 0.000 0.759 126 E CB 1.697 31.509 29.700 0.187 0.000 1.164 126 E HN 1.057 nan 8.360 nan 0.000 0.414 127 V N 2.773 122.745 119.914 0.098 0.000 2.328 127 V HA 0.641 4.761 4.120 0.000 0.000 0.278 127 V C 1.359 177.470 176.094 0.028 0.000 1.021 127 V CA -0.399 61.921 62.300 0.032 0.000 0.838 127 V CB 0.938 32.770 31.823 0.015 0.000 0.999 127 V HN 1.178 nan 8.190 nan 0.000 0.447 128 G N 4.059 112.865 108.800 0.010 0.000 3.590 128 G HA2 0.138 4.098 3.960 0.000 0.000 0.232 128 G HA3 0.138 4.098 3.960 0.000 0.000 0.232 128 G C 0.768 175.677 174.900 0.015 0.000 1.239 128 G CA 0.478 45.585 45.100 0.011 0.000 0.861 128 G HN 1.216 nan 8.290 nan 0.000 0.580 129 R N -0.367 120.143 120.500 0.018 0.000 3.519 129 R HA 0.496 4.836 4.340 0.000 0.000 0.213 129 R C 1.548 177.852 176.300 0.006 0.000 0.909 129 R CA 1.443 57.553 56.100 0.017 0.000 1.155 129 R CB -0.873 29.438 30.300 0.017 0.000 0.779 129 R HN 2.199 nan 8.270 nan 0.000 0.448 130 V N -1.114 118.802 119.914 0.004 0.000 2.838 130 V HA 0.565 4.685 4.120 0.000 0.000 0.356 130 V C 1.023 177.115 176.094 -0.003 0.000 1.302 130 V CA 1.054 63.353 62.300 -0.001 0.000 1.495 130 V CB -0.325 31.498 31.823 0.000 0.000 1.505 130 V HN 1.343 nan 8.190 nan 0.000 0.574 131 G N 0.134 108.931 108.800 -0.006 0.000 4.328 131 G HA2 0.236 4.196 3.960 0.000 0.000 0.133 131 G HA3 0.236 4.196 3.960 0.000 0.000 0.133 131 G C 0.701 175.596 174.900 -0.008 0.000 1.397 131 G CA 0.711 45.807 45.100 -0.006 0.000 1.001 131 G HN 1.488 nan 8.290 nan 0.000 0.325 132 S N 2.421 118.118 115.700 -0.006 0.000 2.536 132 S HA 0.204 4.674 4.470 0.000 0.000 0.290 132 S C -0.978 173.615 174.600 -0.012 0.000 1.302 132 S CA 0.681 58.877 58.200 -0.007 0.000 1.037 132 S CB 0.796 63.994 63.200 -0.004 0.000 0.804 132 S HN 0.471 nan 8.310 nan 0.000 0.506 133 P HA 0.216 nan 4.420 nan 0.000 0.258 133 P C -0.066 177.222 177.300 -0.020 0.000 1.559 133 P CA -0.047 63.044 63.100 -0.016 0.000 0.855 133 P CB -0.767 30.927 31.700 -0.012 0.000 1.594 134 K N 0.378 120.765 120.400 -0.020 0.000 2.234 134 K HA 0.612 4.932 4.320 0.000 0.000 0.282 134 K C 0.277 176.855 176.600 -0.037 0.000 1.039 134 K CA -0.411 55.861 56.287 -0.024 0.000 0.928 134 K CB 0.575 33.066 32.500 -0.013 0.000 1.039 134 K HN 0.261 nan 8.250 nan 0.000 0.470 135 A N 4.778 127.570 122.820 -0.047 0.000 2.328 135 A HA 0.610 4.930 4.320 0.000 0.000 0.284 135 A C -1.657 175.880 177.584 -0.079 0.000 1.160 135 A CA -1.327 50.669 52.037 -0.069 0.000 0.818 135 A CB -0.349 18.607 19.000 -0.073 0.000 1.087 135 A HN 0.787 nan 8.150 nan 0.000 0.504 136 P HA -0.008 nan 4.420 nan 0.000 0.271 136 P C -0.643 176.596 177.300 -0.101 0.000 1.197 136 P CA 0.357 63.406 63.100 -0.086 0.000 0.777 136 P CB 0.392 32.020 31.700 -0.120 0.000 0.827 137 Q N 0.373 120.132 119.800 -0.067 0.000 2.372 137 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 137 Q C -1.782 174.148 176.000 -0.116 0.000 1.078 137 Q CA -0.694 55.037 55.803 -0.120 0.000 0.806 137 Q CB 1.269 29.973 28.738 -0.056 0.000 1.332 137 Q HN 0.230 nan 8.270 nan 0.000 0.435 138 L N 3.387 124.453 121.223 -0.262 0.000 2.362 138 L HA 0.583 4.923 4.340 0.000 0.000 0.271 138 L C -1.524 175.127 176.870 -0.364 0.000 1.002 138 L CA -0.382 54.345 54.840 -0.189 0.000 0.818 138 L CB 1.709 43.674 42.059 -0.156 0.000 1.298 138 L HN 0.716 nan 8.230 nan 0.000 0.420 139 Y N 1.631 121.939 120.300 0.012 0.000 2.425 139 Y HA 0.793 5.343 4.550 0.000 0.000 0.344 139 Y C 0.430 176.323 175.900 -0.011 0.000 0.969 139 Y CA -0.769 57.337 58.100 0.011 0.000 1.052 139 Y CB 1.724 40.207 38.460 0.040 0.000 1.215 139 Y HN 0.513 nan 8.280 nan 0.000 0.451 140 R N 2.697 123.275 120.500 0.131 0.000 2.476 140 R HA 0.815 5.155 4.340 0.000 0.000 0.305 140 R C -1.884 174.443 176.300 0.045 0.000 0.965 140 R CA -0.683 55.446 56.100 0.047 0.000 0.867 140 R CB 0.488 30.798 30.300 0.017 0.000 1.176 140 R HN 0.657 nan 8.270 nan 0.000 0.447 141 I N 1.727 122.298 120.570 0.003 0.000 2.406 141 I HA 0.503 4.673 4.170 0.000 0.000 0.290 141 I C 0.965 177.070 176.117 -0.021 0.000 0.999 141 I CA -0.748 60.548 61.300 -0.006 0.000 1.124 141 I CB 2.299 40.298 38.000 -0.001 0.000 1.289 141 I HN 0.763 nan 8.210 nan 0.000 0.441 142 T N 1.428 115.946 114.554 -0.060 0.000 2.902 142 T HA 0.272 4.622 4.350 0.000 0.000 0.280 142 T C 1.209 175.829 174.700 -0.133 0.000 0.992 142 T CA -0.360 61.695 62.100 -0.075 0.000 1.015 142 T CB 0.525 69.259 68.868 -0.222 0.000 1.044 142 T HN 0.613 nan 8.240 nan 0.000 0.520 143 Y N 0.542 120.833 120.300 -0.015 0.000 2.516 143 Y HA -0.079 4.471 4.550 0.000 0.000 0.284 143 Y C 1.308 177.143 175.900 -0.109 0.000 1.166 143 Y CA 1.237 59.356 58.100 0.030 0.000 1.350 143 Y CB -0.959 37.553 38.460 0.086 0.000 0.967 143 Y HN 0.712 nan 8.280 nan 0.000 0.568 144 D N -0.865 118.982 120.400 -0.923 0.000 2.479 144 D HA 0.209 4.849 4.640 0.000 0.000 0.218 144 D C 1.284 177.284 176.300 -0.500 0.000 1.177 144 D CA 0.186 53.557 54.000 -1.049 0.000 0.830 144 D CB 0.066 39.834 40.800 -1.721 0.000 1.014 144 D HN 0.452 nan 8.370 nan 0.000 0.503 145 G N 0.182 108.801 108.800 -0.301 0.000 2.325 145 G HA2 -0.153 3.807 3.960 0.000 0.000 0.248 145 G HA3 -0.153 3.807 3.960 0.000 0.000 0.248 145 G C -0.348 174.463 174.900 -0.148 0.000 1.108 145 G CA -0.015 44.992 45.100 -0.155 0.000 0.881 145 G HN 0.318 nan 8.290 nan 0.000 0.494 146 S N 0.627 116.228 115.700 -0.165 0.000 2.478 146 S HA 0.812 5.282 4.470 0.000 0.000 0.312 146 S C 0.278 174.849 174.600 -0.047 0.000 1.094 146 S CA -0.721 57.410 58.200 -0.115 0.000 1.081 146 S CB 1.702 64.806 63.200 -0.160 0.000 1.007 146 S HN 0.882 nan 8.310 nan 0.000 0.475 147 I N 1.001 121.569 120.570 -0.003 0.000 2.740 147 I HA 0.890 5.060 4.170 0.000 0.000 0.303 147 I C -0.554 175.600 176.117 0.062 0.000 1.044 147 I CA -1.430 59.905 61.300 0.059 0.000 1.064 147 I CB 0.848 38.914 38.000 0.111 0.000 1.249 147 I HN 0.432 nan 8.210 nan 0.000 0.433 148 V N 0.086 120.051 119.914 0.084 0.000 3.012 148 V HA 0.527 4.647 4.120 0.000 0.000 0.307 148 V C -1.017 175.058 176.094 -0.032 0.000 1.166 148 V CA -0.730 61.586 62.300 0.028 0.000 0.974 148 V CB 2.059 33.882 31.823 -0.000 0.000 1.040 148 V HN 0.848 nan 8.190 nan 0.000 0.428 149 D N 1.169 121.509 120.400 -0.100 0.000 2.468 149 D HA 0.297 4.937 4.640 0.000 0.000 0.218 149 D C -0.296 175.861 176.300 -0.238 0.000 1.155 149 D CA -0.109 53.722 54.000 -0.281 0.000 0.924 149 D CB 1.790 42.473 40.800 -0.195 0.000 1.029 149 D HN 0.696 nan 8.370 nan 0.000 0.515 150 E N 1.191 121.239 120.200 -0.254 0.000 2.167 150 E HA 0.089 4.439 4.350 0.000 0.000 0.284 150 E C 0.579 177.034 176.600 -0.242 0.000 1.016 150 E CA -0.221 56.074 56.400 -0.174 0.000 0.817 150 E CB 1.251 30.895 29.700 -0.094 0.000 1.080 150 E HN 0.273 nan 8.360 nan 0.000 0.397 151 Q N 2.588 122.214 119.800 -0.290 0.000 2.396 151 Q HA 0.024 4.364 4.340 0.000 0.000 0.209 151 Q C 0.628 176.363 176.000 -0.443 0.000 0.906 151 Q CA 0.296 55.865 55.803 -0.391 0.000 0.927 151 Q CB 0.474 28.926 28.738 -0.477 0.000 1.069 151 Q HN 0.624 nan 8.270 nan 0.000 0.523 152 H N -0.816 118.174 119.070 -0.133 0.000 2.296 152 H HA 0.208 4.764 4.556 0.000 0.000 0.328 152 H C 0.104 175.073 175.328 -0.597 0.000 1.162 152 H CA 0.697 56.598 56.048 -0.245 0.000 1.717 152 H CB 0.300 30.222 29.762 0.267 0.000 1.514 152 H HN -0.062 nan 8.280 nan 0.000 0.621 153 F N -0.891 119.118 119.950 0.098 0.000 2.664 153 F HA 0.551 5.078 4.527 0.000 0.000 0.317 153 F C -0.546 175.245 175.800 -0.015 0.000 1.108 153 F CA -1.114 56.893 58.000 0.011 0.000 0.957 153 F CB 1.531 40.533 39.000 0.004 0.000 1.365 153 F HN -0.224 nan 8.300 nan 0.000 0.475 154 V N 1.366 121.365 119.914 0.142 0.000 2.888 154 V HA 0.789 4.909 4.120 0.000 0.000 0.309 154 V C -1.209 174.913 176.094 0.046 0.000 1.114 154 V CA -0.824 61.515 62.300 0.065 0.000 0.940 154 V CB 2.253 34.082 31.823 0.011 0.000 1.021 154 V HN 0.596 nan 8.190 nan 0.000 0.426 155 V N 4.938 124.871 119.914 0.031 0.000 2.841 155 V HA 0.771 4.891 4.120 0.000 0.000 0.310 155 V C -0.429 175.672 176.094 0.011 0.000 1.090 155 V CA -0.432 61.878 62.300 0.017 0.000 0.930 155 V CB 1.905 33.735 31.823 0.012 0.000 1.014 155 V HN 1.004 nan 8.190 nan 0.000 0.425 156 M N 2.338 121.940 119.600 0.004 0.000 2.603 156 M HA 0.918 5.398 4.480 0.000 0.000 0.275 156 M C -0.211 176.091 176.300 0.003 0.000 1.226 156 M CA -0.229 55.074 55.300 0.005 0.000 0.870 156 M CB 2.305 34.902 32.600 -0.005 0.000 1.716 156 M HN 1.409 nan 8.290 nan 0.000 0.482 157 G N 0.032 108.839 108.800 0.012 0.000 2.662 157 G HA2 0.410 4.370 3.960 0.000 0.000 0.686 157 G HA3 0.410 4.370 3.960 0.000 0.000 0.686 157 G C 0.146 175.054 174.900 0.014 0.000 1.271 157 G CA -0.082 45.026 45.100 0.014 0.000 0.816 157 G HN 2.375 nan 8.290 nan 0.000 0.608 158 G N -0.432 108.377 108.800 0.016 0.000 2.629 158 G HA2 0.196 4.156 3.960 0.000 0.000 0.335 158 G HA3 0.196 4.156 3.960 0.000 0.000 0.335 158 G C 0.994 175.899 174.900 0.008 0.000 1.347 158 G CA 2.072 47.179 45.100 0.012 0.000 0.979 158 G HN 2.739 nan 8.290 nan 0.000 0.534 159 T N -2.345 112.213 114.554 0.006 0.000 2.762 159 T HA 0.560 4.910 4.350 0.000 0.000 0.303 159 T C 1.460 176.161 174.700 0.002 0.000 0.977 159 T CA 0.702 62.805 62.100 0.004 0.000 0.961 159 T CB 1.076 69.945 68.868 0.001 0.000 0.944 159 T HN 1.314 nan 8.240 nan 0.000 0.481 160 T N 0.445 115.002 114.554 0.004 0.000 2.851 160 T HA 0.021 4.371 4.350 0.000 0.000 0.262 160 T C 2.155 176.853 174.700 -0.003 0.000 1.043 160 T CA 1.138 63.240 62.100 0.002 0.000 1.140 160 T CB -0.998 67.875 68.868 0.009 0.000 0.872 160 T HN 0.767 nan 8.240 nan 0.000 0.446 161 E N 3.422 123.621 120.200 -0.002 0.000 2.119 161 E HA -0.222 4.128 4.350 0.000 0.000 0.221 161 E C 0.574 177.166 176.600 -0.013 0.000 1.062 161 E CA 2.258 58.655 56.400 -0.006 0.000 0.894 161 E CB -2.727 26.971 29.700 -0.003 0.000 0.785 161 E HN 0.689 nan 8.360 nan 0.000 0.472 162 P HA -0.126 nan 4.420 nan 0.000 0.213 162 P C 1.846 179.130 177.300 -0.027 0.000 1.170 162 P CA 1.871 64.959 63.100 -0.019 0.000 0.898 162 P CB -0.342 31.349 31.700 -0.016 0.000 0.787 163 I N -0.238 120.318 120.570 -0.024 0.000 2.264 163 I HA -0.232 3.938 4.170 0.000 0.000 0.248 163 I C 2.689 178.782 176.117 -0.040 0.000 1.111 163 I CA 1.405 62.687 61.300 -0.031 0.000 1.382 163 I CB -1.154 36.834 38.000 -0.020 0.000 1.060 163 I HN -0.081 nan 8.210 nan 0.000 0.418 164 A N 1.771 124.573 122.820 -0.030 0.000 1.834 164 A HA -0.258 4.062 4.320 0.000 0.000 0.216 164 A C 2.544 180.098 177.584 -0.051 0.000 1.203 164 A CA 3.069 55.087 52.037 -0.031 0.000 0.621 164 A CB -1.456 17.535 19.000 -0.016 0.000 0.841 164 A HN 0.513 nan 8.150 nan 0.000 0.446 165 T N -1.624 112.903 114.554 -0.045 0.000 2.788 165 T HA 0.016 4.366 4.350 0.000 0.000 0.268 165 T C 1.858 176.513 174.700 -0.075 0.000 1.044 165 T CA 1.672 63.739 62.100 -0.055 0.000 1.139 165 T CB -0.772 68.072 68.868 -0.040 0.000 0.867 165 T HN 0.776 nan 8.240 nan 0.000 0.454 166 A N 0.877 123.656 122.820 -0.070 0.000 2.194 166 A HA 0.049 4.369 4.320 0.000 0.000 0.220 166 A C 2.304 179.816 177.584 -0.120 0.000 1.162 166 A CA 1.407 53.395 52.037 -0.080 0.000 0.674 166 A CB -0.664 18.297 19.000 -0.064 0.000 0.789 166 A HN 0.529 nan 8.150 nan 0.000 0.470 167 M N -2.299 117.212 119.600 -0.148 0.000 2.838 167 M HA 0.043 4.523 4.480 0.000 0.000 0.251 167 M C 2.654 178.788 176.300 -0.277 0.000 1.393 167 M CA 1.118 56.269 55.300 -0.248 0.000 1.196 167 M CB -0.929 31.515 32.600 -0.259 0.000 1.276 167 M HN 0.466 nan 8.290 nan 0.000 0.541 168 R N 1.566 121.955 120.500 -0.185 0.000 2.140 168 R HA -0.126 4.214 4.340 0.000 0.000 0.250 168 R C 1.295 177.498 176.300 -0.161 0.000 1.150 168 R CA 2.255 58.262 56.100 -0.154 0.000 0.966 168 R CB -2.267 27.979 30.300 -0.089 0.000 0.869 168 R HN 0.630 nan 8.270 nan 0.000 0.445 169 E N -0.343 119.773 120.200 -0.140 0.000 2.597 169 E HA 0.541 4.891 4.350 0.000 0.000 0.235 169 E C 0.440 176.958 176.600 -0.137 0.000 1.155 169 E CA 0.186 56.515 56.400 -0.119 0.000 1.199 169 E CB -0.148 29.501 29.700 -0.084 0.000 1.409 169 E HN 0.791 nan 8.360 nan 0.000 0.453 170 S N -2.386 113.201 115.700 -0.187 0.000 2.848 170 S HA 0.190 4.660 4.470 0.000 0.000 0.163 170 S C 0.100 174.542 174.600 -0.264 0.000 0.810 170 S CA 0.543 58.629 58.200 -0.191 0.000 1.607 170 S CB -1.157 61.934 63.200 -0.183 0.000 1.189 170 S HN 1.407 nan 8.310 nan 0.000 0.610 171 Y N 0.976 121.064 120.300 -0.352 0.000 2.323 171 Y HA 0.855 5.405 4.550 0.000 0.000 0.331 171 Y C 0.118 175.952 175.900 -0.109 0.000 1.092 171 Y CA -0.437 57.393 58.100 -0.449 0.000 1.150 171 Y CB 0.694 38.575 38.460 -0.964 0.000 1.200 171 Y HN 0.922 nan 8.280 nan 0.000 0.472 172 R N 1.800 122.350 120.500 0.083 0.000 2.533 172 R HA 0.809 5.149 4.340 0.000 0.000 0.288 172 R C -0.093 176.324 176.300 0.194 0.000 1.039 172 R CA -0.349 55.814 56.100 0.105 0.000 0.909 172 R CB 0.497 30.823 30.300 0.044 0.000 1.195 172 R HN 2.603 nan 8.270 nan 0.000 0.438 173 A N 0.485 123.395 122.820 0.150 0.000 2.409 173 A HA 0.458 4.778 4.320 0.000 0.000 0.246 173 A C 1.548 179.199 177.584 0.111 0.000 1.099 173 A CA 1.489 53.606 52.037 0.134 0.000 0.789 173 A CB -0.762 18.298 19.000 0.101 0.000 1.053 173 A HN 2.548 nan 8.150 nan 0.000 0.503 174 D N -1.526 118.933 120.400 0.098 0.000 3.044 174 D HA -0.184 4.456 4.640 0.000 0.000 0.223 174 D C 0.309 176.687 176.300 0.129 0.000 1.191 174 D CA 1.304 55.361 54.000 0.094 0.000 0.881 174 D CB -2.289 38.547 40.800 0.061 0.000 1.115 174 D HN 0.998 nan 8.370 nan 0.000 0.408 175 L N 0.542 121.859 121.223 0.157 0.000 2.667 175 L HA 0.253 4.593 4.340 0.000 0.000 0.278 175 L C 0.868 177.818 176.870 0.134 0.000 1.217 175 L CA 0.208 55.126 54.840 0.130 0.000 0.935 175 L CB 0.605 42.751 42.059 0.146 0.000 1.193 175 L HN 0.524 nan 8.230 nan 0.000 0.493 176 D N 3.060 123.499 120.400 0.065 0.000 2.370 176 D HA -0.025 4.615 4.640 0.000 0.000 0.235 176 D C 1.044 177.285 176.300 -0.098 0.000 1.228 176 D CA 0.672 54.701 54.000 0.048 0.000 0.884 176 D CB 1.043 41.850 40.800 0.012 0.000 1.201 176 D HN 0.352 nan 8.370 nan 0.000 0.456 177 L N 2.026 123.188 121.223 -0.102 0.000 2.005 177 L HA 0.016 4.356 4.340 0.000 0.000 0.207 177 L C 2.663 179.367 176.870 -0.277 0.000 1.072 177 L CA 2.637 57.251 54.840 -0.376 0.000 0.744 177 L CB -2.303 39.719 42.059 -0.061 0.000 0.895 177 L HN 0.772 nan 8.230 nan 0.000 0.433 178 E N -0.125 119.998 120.200 -0.127 0.000 2.118 178 E HA -0.070 4.280 4.350 0.000 0.000 0.195 178 E C 2.457 178.995 176.600 -0.104 0.000 0.992 178 E CA 2.520 58.863 56.400 -0.095 0.000 0.804 178 E CB -1.030 28.640 29.700 -0.050 0.000 0.741 178 E HN 1.219 nan 8.360 nan 0.000 0.458 179 A N 0.512 123.270 122.820 -0.103 0.000 1.898 179 A HA 0.410 4.730 4.320 0.000 0.000 0.214 179 A C 2.823 180.337 177.584 -0.116 0.000 1.183 179 A CA 1.935 53.920 52.037 -0.087 0.000 0.622 179 A CB -0.548 18.420 19.000 -0.055 0.000 0.824 179 A HN 0.999 nan 8.150 nan 0.000 0.444 180 A N -0.345 122.358 122.820 -0.195 0.000 1.972 180 A HA -0.014 4.306 4.320 0.000 0.000 0.219 180 A C 2.162 179.632 177.584 -0.190 0.000 1.169 180 A CA 1.786 53.688 52.037 -0.224 0.000 0.635 180 A CB -0.831 17.851 19.000 -0.530 0.000 0.810 180 A HN 0.377 nan 8.150 nan 0.000 0.446 181 V N -0.195 119.597 119.914 -0.203 0.000 2.427 181 V HA -0.163 3.957 4.120 0.000 0.000 0.248 181 V C 2.755 178.796 176.094 -0.088 0.000 1.051 181 V CA 1.812 64.032 62.300 -0.135 0.000 1.048 181 V CB -1.429 30.324 31.823 -0.117 0.000 0.666 181 V HN 0.605 nan 8.190 nan 0.000 0.456 182 G N 0.393 109.142 108.800 -0.084 0.000 2.484 182 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 182 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 182 G C 1.479 176.340 174.900 -0.065 0.000 1.219 182 G CA 0.938 46.000 45.100 -0.064 0.000 0.791 182 G HN 0.294 nan 8.290 nan 0.000 0.550 183 I N 2.091 122.618 120.570 -0.072 0.000 2.161 183 I HA -0.333 3.837 4.170 0.000 0.000 0.246 183 I C 3.128 179.196 176.117 -0.082 0.000 1.048 183 I CA 1.809 63.059 61.300 -0.084 0.000 1.314 183 I CB -1.310 36.638 38.000 -0.087 0.000 1.014 183 I HN 0.300 nan 8.210 nan 0.000 0.418 184 A N -0.065 122.718 122.820 -0.061 0.000 1.835 184 A HA -0.114 4.206 4.320 0.000 0.000 0.213 184 A C 2.510 180.070 177.584 -0.040 0.000 1.210 184 A CA 1.492 53.502 52.037 -0.044 0.000 0.605 184 A CB -1.289 17.698 19.000 -0.022 0.000 0.860 184 A HN 0.231 nan 8.150 nan 0.000 0.447 185 V N 1.253 121.143 119.914 -0.039 0.000 2.439 185 V HA -0.338 3.782 4.120 0.000 0.000 0.253 185 V C 2.541 178.616 176.094 -0.032 0.000 1.074 185 V CA 3.171 65.452 62.300 -0.030 0.000 1.076 185 V CB -1.528 30.276 31.823 -0.031 0.000 0.664 185 V HN 0.814 nan 8.190 nan 0.000 0.461 186 N N -0.308 118.368 118.700 -0.040 0.000 2.047 186 N HA -0.108 4.632 4.740 0.000 0.000 0.193 186 N C 2.149 177.634 175.510 -0.040 0.000 1.055 186 N CA 2.318 55.344 53.050 -0.040 0.000 0.847 186 N CB -1.214 37.244 38.487 -0.049 0.000 1.038 186 N HN 0.790 nan 8.380 nan 0.000 0.427 187 A N 0.357 123.146 122.820 -0.051 0.000 2.009 187 A HA 0.116 4.436 4.320 0.000 0.000 0.222 187 A C 2.853 180.416 177.584 -0.035 0.000 1.175 187 A CA 3.095 55.102 52.037 -0.051 0.000 0.651 187 A CB -1.303 17.655 19.000 -0.069 0.000 0.815 187 A HN 1.420 nan 8.150 nan 0.000 0.459 188 L N -1.371 119.835 121.223 -0.028 0.000 2.083 188 L HA 0.062 4.402 4.340 0.000 0.000 0.209 188 L C 3.002 179.863 176.870 -0.015 0.000 1.083 188 L CA 2.975 57.805 54.840 -0.018 0.000 0.752 188 L CB -2.431 39.621 42.059 -0.012 0.000 0.899 188 L HN 0.756 nan 8.230 nan 0.000 0.433 189 R N -0.118 120.371 120.500 -0.018 0.000 2.148 189 R HA 0.166 4.506 4.340 0.000 0.000 0.223 189 R C 2.030 178.319 176.300 -0.017 0.000 1.088 189 R CA 1.544 57.634 56.100 -0.016 0.000 0.985 189 R CB -1.777 28.512 30.300 -0.018 0.000 0.880 189 R HN 1.267 nan 8.270 nan 0.000 0.451 190 Q N 0.522 120.309 119.800 -0.022 0.000 3.141 190 Q HA 0.473 4.813 4.340 0.000 0.000 0.304 190 Q C 1.121 177.110 176.000 -0.018 0.000 1.305 190 Q CA 0.309 56.098 55.803 -0.022 0.000 0.929 190 Q CB -1.027 27.693 28.738 -0.029 0.000 1.701 190 Q HN 1.125 nan 8.270 nan 0.000 0.483 191 G N -2.232 106.560 108.800 -0.013 0.000 4.589 191 G HA2 0.464 4.424 3.960 0.000 0.000 0.218 191 G HA3 0.464 4.424 3.960 0.000 0.000 0.218 191 G C 0.353 175.250 174.900 -0.006 0.000 0.678 191 G CA 0.567 45.661 45.100 -0.010 0.000 0.859 191 G HN 1.561 nan 8.290 nan 0.000 0.650 202 D N -0.102 120.297 120.400 -0.002 0.000 2.848 202 D HA 0.498 5.138 4.640 0.000 0.000 0.303 202 D C 0.129 176.428 176.300 -0.003 0.000 1.665 202 D CA 0.789 54.786 54.000 -0.003 0.000 0.807 202 D CB 1.160 41.956 40.800 -0.008 0.000 1.288 202 D HN 0.451 nan 8.370 nan 0.000 0.441 203 V N 0.643 120.557 119.914 -0.000 0.000 3.503 203 V HA 0.577 4.697 4.120 0.000 0.000 0.300 203 V C 1.242 177.337 176.094 0.002 0.000 1.099 203 V CA 0.341 62.641 62.300 0.000 0.000 1.117 203 V CB 0.437 32.261 31.823 0.002 0.000 1.122 203 V HN 0.170 nan 8.190 nan 0.000 0.476 204 A N 1.703 124.524 122.820 0.002 0.000 2.810 204 A HA 0.453 4.773 4.320 0.000 0.000 0.247 204 A C 0.970 178.559 177.584 0.009 0.000 1.576 204 A CA 1.035 53.074 52.037 0.003 0.000 1.294 204 A CB -0.792 18.209 19.000 0.002 0.000 0.976 204 A HN 1.327 nan 8.150 nan 0.000 0.631 205 S N 0.525 116.232 115.700 0.011 0.000 2.078 205 S HA 0.642 5.112 4.470 0.000 0.000 0.168 205 S C -0.441 174.171 174.600 0.020 0.000 1.542 205 S CA -0.483 57.726 58.200 0.016 0.000 1.223 205 S CB -0.978 62.230 63.200 0.013 0.000 1.152 205 S HN 0.473 nan 8.310 nan 0.000 0.452 206 L N -0.060 121.177 121.223 0.024 0.000 2.828 206 L HA 0.898 5.238 4.340 0.000 0.000 0.264 206 L C -0.358 176.533 176.870 0.035 0.000 1.106 206 L CA -1.279 53.580 54.840 0.031 0.000 0.955 206 L CB 0.925 42.999 42.059 0.025 0.000 1.558 206 L HN 0.194 nan 8.230 nan 0.000 0.386 207 E N 0.051 120.276 120.200 0.042 0.000 2.210 207 E HA 0.772 5.122 4.350 0.000 0.000 0.266 207 E C -1.376 175.242 176.600 0.030 0.000 0.883 207 E CA -0.636 55.781 56.400 0.029 0.000 0.761 207 E CB 2.277 32.002 29.700 0.041 0.000 1.156 207 E HN 0.441 nan 8.360 nan 0.000 0.412 208 V N 0.011 119.929 119.914 0.007 0.000 2.876 208 V HA 1.005 5.125 4.120 0.000 0.000 0.312 208 V C -0.048 176.033 176.094 -0.022 0.000 1.085 208 V CA -0.085 62.229 62.300 0.024 0.000 0.945 208 V CB 1.468 33.299 31.823 0.013 0.000 1.017 208 V HN 1.468 nan 8.190 nan 0.000 0.428 209 A N 2.477 125.301 122.820 0.007 0.000 2.581 209 A HA 0.981 5.301 4.320 0.000 0.000 0.290 209 A C -1.587 175.998 177.584 0.002 0.000 1.119 209 A CA -0.458 51.488 52.037 -0.151 0.000 0.670 209 A CB 2.106 20.836 19.000 -0.450 0.000 1.280 209 A HN 1.672 nan 8.150 nan 0.000 0.425 210 V N -0.238 119.586 119.914 -0.149 0.000 3.120 210 V HA 0.671 4.791 4.120 0.000 0.000 0.303 210 V C -1.963 174.130 176.094 -0.001 0.000 1.238 210 V CA -0.607 61.744 62.300 0.085 0.000 1.008 210 V CB 1.914 33.838 31.823 0.169 0.000 1.064 210 V HN 0.984 nan 8.190 nan 0.000 0.434 211 L N 4.456 125.781 121.223 0.172 0.000 2.315 211 L HA 0.516 4.856 4.340 0.000 0.000 0.278 211 L C -0.135 176.756 176.870 0.036 0.000 1.088 211 L CA 0.169 55.110 54.840 0.168 0.000 0.899 211 L CB 0.510 42.741 42.059 0.288 0.000 1.277 211 L HN 0.709 nan 8.230 nan 0.000 0.431 212 D N 2.201 122.611 120.400 0.017 0.000 2.359 212 D HA -0.026 4.614 4.640 0.000 0.000 0.250 212 D C 1.004 177.286 176.300 -0.031 0.000 1.264 212 D CA 0.246 54.229 54.000 -0.027 0.000 0.911 212 D CB 0.803 41.602 40.800 -0.001 0.000 1.056 212 D HN 0.535 nan 8.370 nan 0.000 0.499 213 Q N 2.376 122.130 119.800 -0.076 0.000 2.515 213 Q HA -0.168 4.172 4.340 0.000 0.000 0.215 213 Q C 1.442 177.420 176.000 -0.036 0.000 0.983 213 Q CA 1.013 56.783 55.803 -0.055 0.000 0.905 213 Q CB 0.264 28.950 28.738 -0.087 0.000 0.961 213 Q HN 0.554 nan 8.270 nan 0.000 0.503 214 S N -0.497 115.184 115.700 -0.033 0.000 2.345 214 S HA -0.079 4.391 4.470 0.000 0.000 0.219 214 S C 0.934 175.531 174.600 -0.006 0.000 1.031 214 S CA -0.108 58.082 58.200 -0.017 0.000 0.984 214 S CB -0.194 63.000 63.200 -0.011 0.000 0.874 214 S HN 0.213 nan 8.310 nan 0.000 0.451 215 R N 3.241 123.741 120.500 0.001 0.000 2.705 215 R HA 0.086 4.426 4.340 0.000 0.000 0.264 215 R C -1.336 174.967 176.300 0.005 0.000 0.988 215 R CA -0.178 55.927 56.100 0.008 0.000 1.103 215 R CB 0.132 30.444 30.300 0.019 0.000 0.950 215 R HN 0.364 nan 8.270 nan 0.000 0.427 216 P HA 0.045 nan 4.420 nan 0.000 0.224 216 P C 0.264 177.561 177.300 -0.005 0.000 1.159 216 P CA 1.016 64.116 63.100 -0.000 0.000 0.824 216 P CB 0.396 32.096 31.700 0.000 0.000 0.833 217 R N -0.039 120.456 120.500 -0.008 0.000 2.151 217 R HA 0.510 4.850 4.340 0.000 0.000 0.121 217 R C 2.743 179.026 176.300 -0.029 0.000 1.786 217 R CA 1.204 57.287 56.100 -0.028 0.000 1.534 217 R CB -1.748 28.532 30.300 -0.032 0.000 1.290 217 R HN -0.011 nan 8.270 nan 0.000 0.464 218 R N -0.853 119.632 120.500 -0.025 0.000 2.224 218 R HA -0.102 4.238 4.340 0.000 0.000 0.255 218 R C 2.485 178.821 176.300 0.060 0.000 1.130 218 R CA 4.063 60.164 56.100 0.001 0.000 0.957 218 R CB -1.953 28.369 30.300 0.037 0.000 0.907 218 R HN 2.563 nan 8.270 nan 0.000 0.446 219 A N -3.013 119.849 122.820 0.070 0.000 3.408 219 A HA -0.116 4.204 4.320 0.000 0.000 0.269 219 A C 0.590 178.281 177.584 0.178 0.000 1.124 219 A CA 1.573 53.667 52.037 0.094 0.000 0.999 219 A CB -2.173 16.873 19.000 0.078 0.000 1.067 219 A HN 1.931 nan 8.150 nan 0.000 0.815 220 F N -1.131 118.831 119.950 0.021 0.000 2.536 220 F HA 0.694 5.221 4.527 0.000 0.000 0.322 220 F C -0.147 175.667 175.800 0.024 0.000 1.144 220 F CA 0.493 58.514 58.000 0.035 0.000 0.924 220 F CB 1.046 40.059 39.000 0.021 0.000 1.181 220 F HN 0.811 nan 8.300 nan 0.000 0.438 221 R N 4.350 124.651 120.500 -0.332 0.000 2.771 221 R HA 0.872 5.212 4.340 0.000 0.000 0.274 221 R C -1.383 174.650 176.300 -0.445 0.000 0.987 221 R CA -1.116 54.847 56.100 -0.229 0.000 0.908 221 R CB 1.491 31.746 30.300 -0.074 0.000 1.213 221 R HN 0.812 nan 8.270 nan 0.000 0.468 222 R N 1.854 122.199 120.500 -0.258 0.000 2.532 222 R HA 0.590 4.930 4.340 0.000 0.000 0.295 222 R C -0.238 175.995 176.300 -0.110 0.000 0.968 222 R CA -0.959 55.006 56.100 -0.225 0.000 0.916 222 R CB 1.548 31.757 30.300 -0.153 0.000 1.124 222 R HN 0.461 nan 8.270 nan 0.000 0.463 223 I N 3.083 123.602 120.570 -0.084 0.000 2.347 223 I HA 0.127 4.297 4.170 0.000 0.000 0.294 223 I C 1.222 177.320 176.117 -0.031 0.000 1.090 223 I CA -0.045 61.230 61.300 -0.043 0.000 1.314 223 I CB 0.075 38.057 38.000 -0.030 0.000 1.423 223 I HN 0.815 nan 8.210 nan 0.000 0.503 224 A N 5.964 128.772 122.820 -0.019 0.000 2.238 224 A HA 0.401 4.721 4.320 0.000 0.000 0.276 224 A C 1.540 179.122 177.584 -0.003 0.000 1.464 224 A CA 0.748 52.781 52.037 -0.007 0.000 0.835 224 A CB -0.687 18.314 19.000 0.002 0.000 1.277 224 A HN 0.779 nan 8.150 nan 0.000 0.534 225 G N -2.325 106.478 108.800 0.005 0.000 2.508 225 G HA2 0.059 4.019 3.960 0.000 0.000 0.212 225 G HA3 0.059 4.019 3.960 0.000 0.000 0.212 225 G C 1.284 176.186 174.900 0.003 0.000 1.206 225 G CA 1.220 46.324 45.100 0.005 0.000 0.822 225 G HN 0.642 nan 8.290 nan 0.000 0.550 226 T N 1.619 116.175 114.554 0.004 0.000 2.836 226 T HA -0.089 4.261 4.350 0.000 0.000 0.268 226 T C 2.224 176.925 174.700 0.000 0.000 1.080 226 T CA 1.644 63.746 62.100 0.003 0.000 1.128 226 T CB -0.166 68.705 68.868 0.005 0.000 0.839 226 T HN 0.402 nan 8.240 nan 0.000 0.507 227 A N -0.557 122.262 122.820 -0.001 0.000 2.343 227 A HA 0.486 4.806 4.320 0.000 0.000 0.223 227 A C 1.967 179.547 177.584 -0.008 0.000 1.214 227 A CA -0.222 51.813 52.037 -0.003 0.000 0.900 227 A CB -0.143 18.855 19.000 -0.002 0.000 0.942 227 A HN 0.447 nan 8.150 nan 0.000 0.507 228 L N -0.576 120.642 121.223 -0.008 0.000 2.131 228 L HA -0.077 4.263 4.340 0.000 0.000 0.206 228 L C 2.249 179.112 176.870 -0.013 0.000 1.087 228 L CA 0.873 55.705 54.840 -0.012 0.000 0.767 228 L CB -0.221 41.832 42.059 -0.009 0.000 0.917 228 L HN 0.343 nan 8.230 nan 0.000 0.441 229 E N 0.885 121.080 120.200 -0.009 0.000 2.063 229 E HA -0.332 4.018 4.350 0.000 0.000 0.221 229 E C 1.452 178.045 176.600 -0.012 0.000 1.052 229 E CA 1.886 58.281 56.400 -0.009 0.000 0.891 229 E CB -0.995 28.701 29.700 -0.006 0.000 0.792 229 E HN 0.684 nan 8.360 nan 0.000 0.482 230 Q N 0.779 120.572 119.800 -0.011 0.000 2.216 230 Q HA 0.085 4.425 4.340 0.000 0.000 0.175 230 Q C 1.140 177.128 176.000 -0.020 0.000 0.816 230 Q CA 0.370 56.165 55.803 -0.013 0.000 1.016 230 Q CB -0.278 28.454 28.738 -0.010 0.000 1.400 230 Q HN 0.302 nan 8.270 nan 0.000 0.373 231 L N -1.360 119.848 121.223 -0.025 0.000 2.726 231 L HA 0.188 4.528 4.340 0.000 0.000 0.287 231 L C 0.043 176.890 176.870 -0.039 0.000 1.047 231 L CA -0.294 54.524 54.840 -0.036 0.000 1.304 231 L CB 0.924 42.959 42.059 -0.040 0.000 2.440 231 L HN 0.222 nan 8.230 nan 0.000 0.569 232 V N 4.265 124.160 119.914 -0.031 0.000 2.432 232 V HA 0.402 4.522 4.120 0.000 0.000 0.271 232 V C -2.001 174.078 176.094 -0.025 0.000 1.046 232 V CA -1.397 60.886 62.300 -0.029 0.000 0.945 232 V CB 1.123 32.933 31.823 -0.022 0.000 0.992 232 V HN 0.016 nan 8.190 nan 0.000 0.471 233 P HA 0.383 nan 4.420 nan 0.000 0.280 233 P C -0.180 177.108 177.300 -0.020 0.000 1.244 233 P CA -0.252 62.834 63.100 -0.024 0.000 0.784 233 P CB 1.595 33.278 31.700 -0.028 0.000 0.913 234 A N 2.631 125.441 122.820 -0.017 0.000 2.311 234 A HA 0.467 4.787 4.320 0.000 0.000 0.272 234 A C 0.890 178.465 177.584 -0.015 0.000 1.438 234 A CA 0.338 52.366 52.037 -0.014 0.000 0.819 234 A CB -1.020 17.973 19.000 -0.012 0.000 1.336 234 A HN 0.697 nan 8.150 nan 0.000 0.528 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440