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 3dxn_1_A DATA FIRST_RESID 19 DATA SEQUENCE LSDRYQRVKK LGSXXYGEVL LCKDKXTGAE RAIKIIKKSS VTTTSNSGAL DATA SEQUENCE LDEVAVLKQL DHPNIMKLYE FFEDKRNYYL VMEVYRGGEL FDEIILRQKF DATA SEQUENCE SEVDAAVIMK QVLSGTTYLH KHNIVHRDLK PENLLLESKS XDALIKIVDF DATA SEQUENCE GLSAHFXXXX XXXERLGTAY YIAPEVLRKK YDEKCDVWSC GVILYILLCG DATA SEQUENCE YPPFGGQTDQ EILKRVEKGK FSFDPPDWTQ VSDEAKQLVK LMLTYEPSKR DATA SEQUENCE ISAEEALNHP WIVKFCSQK 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.708 176.870 -0.270 0.000 1.165 19 L CA 0.000 54.548 54.840 -0.487 0.000 0.813 19 L CB 0.000 41.816 42.059 -0.405 0.000 0.961 20 S N 0.014 115.615 115.700 -0.165 0.000 2.517 20 S HA 0.088 4.559 4.470 0.001 0.000 0.214 20 S C 1.288 175.827 174.600 -0.102 0.000 0.991 20 S CA 0.836 58.982 58.200 -0.091 0.000 0.906 20 S CB 0.048 63.215 63.200 -0.055 0.000 0.789 20 S HN 0.786 nan 8.310 nan 0.000 0.513 21 D N 1.647 121.957 120.400 -0.150 0.000 2.162 21 D HA 0.004 4.644 4.640 0.001 0.000 0.203 21 D C 2.001 178.177 176.300 -0.206 0.000 0.967 21 D CA 0.672 54.579 54.000 -0.155 0.000 0.840 21 D CB 0.020 40.725 40.800 -0.158 0.000 0.972 21 D HN 0.108 nan 8.370 nan 0.000 0.482 22 R N -0.769 119.546 120.500 -0.308 0.000 2.100 22 R HA 0.064 4.405 4.340 0.001 0.000 0.220 22 R C -0.382 175.562 176.300 -0.594 0.000 1.091 22 R CA 0.861 56.650 56.100 -0.518 0.000 0.986 22 R CB -0.032 29.813 30.300 -0.759 0.000 0.888 22 R HN 0.114 nan 8.270 nan 0.000 0.444 23 Y N -0.360 119.870 120.300 -0.117 0.000 2.446 23 Y HA 0.415 4.965 4.550 0.001 0.000 0.345 23 Y C -0.647 175.219 175.900 -0.056 0.000 0.984 23 Y CA -1.185 56.873 58.100 -0.070 0.000 1.058 23 Y CB 1.831 40.260 38.460 -0.052 0.000 1.220 23 Y HN -0.054 nan 8.280 nan 0.000 0.455 24 Q N 3.207 123.086 119.800 0.131 0.000 2.325 24 Q HA 0.341 4.682 4.340 0.001 0.000 0.262 24 Q C -0.680 175.357 176.000 0.062 0.000 0.968 24 Q CA -0.816 55.025 55.803 0.062 0.000 0.877 24 Q CB 1.036 29.792 28.738 0.030 0.000 1.253 24 Q HN 0.661 nan 8.270 nan 0.000 0.448 25 R N 3.399 123.924 120.500 0.042 0.000 2.489 25 R HA 0.151 4.492 4.340 0.001 0.000 0.287 25 R C -0.476 175.833 176.300 0.015 0.000 1.053 25 R CA 0.077 56.193 56.100 0.027 0.000 1.036 25 R CB 0.475 30.789 30.300 0.023 0.000 0.966 25 R HN 0.717 nan 8.270 nan 0.000 0.432 26 V N 4.481 124.399 119.914 0.007 0.000 2.627 26 V HA 0.070 4.191 4.120 0.001 0.000 0.239 26 V C 0.187 176.277 176.094 -0.006 0.000 1.077 26 V CA 1.292 63.591 62.300 -0.001 0.000 1.103 26 V CB -0.228 31.592 31.823 -0.006 0.000 0.802 26 V HN 0.902 nan 8.190 nan 0.000 0.482 27 K N 0.033 120.424 120.400 -0.014 0.000 2.579 27 K HA 0.430 4.750 4.320 0.001 0.000 0.284 27 K C -1.141 175.447 176.600 -0.021 0.000 0.990 27 K CA -0.856 55.421 56.287 -0.016 0.000 0.880 27 K CB 2.243 34.730 32.500 -0.023 0.000 1.488 27 K HN -0.069 nan 8.250 nan 0.000 0.425 28 K N 1.757 122.150 120.400 -0.012 0.000 2.249 28 K HA 0.214 4.535 4.320 0.001 0.000 0.280 28 K C 0.043 176.629 176.600 -0.022 0.000 1.033 28 K CA -0.312 55.971 56.287 -0.007 0.000 0.946 28 K CB 0.616 33.121 32.500 0.009 0.000 1.005 28 K HN 0.681 nan 8.250 nan 0.000 0.469 29 L N 1.960 123.166 121.223 -0.028 0.000 2.467 29 L HA 0.318 4.658 4.340 0.001 0.000 0.213 29 L C 1.006 177.902 176.870 0.043 0.000 1.053 29 L CA 0.114 54.919 54.840 -0.057 0.000 0.847 29 L CB 0.706 42.639 42.059 -0.211 0.000 1.075 29 L HN 0.835 nan 8.230 nan 0.000 0.479 30 G N -1.375 107.470 108.800 0.074 0.000 2.559 30 G HA2 0.663 4.623 3.960 0.001 0.000 0.291 30 G HA3 0.663 4.623 3.960 0.001 0.000 0.291 30 G C -1.558 173.384 174.900 0.070 0.000 1.424 30 G CA 0.407 45.565 45.100 0.096 0.000 0.786 30 G HN 0.125 nan 8.290 nan 0.000 0.485 35 G N 0.033 108.896 108.800 0.105 0.000 2.435 35 G HA2 0.413 4.373 3.960 0.001 0.000 0.228 35 G HA3 0.413 4.373 3.960 0.001 0.000 0.228 35 G C -1.789 173.140 174.900 0.048 0.000 1.198 35 G CA -0.751 44.377 45.100 0.046 0.000 0.948 35 G HN -0.131 nan 8.290 nan 0.000 0.487 36 E N -0.884 119.339 120.200 0.039 0.000 2.214 36 E HA 0.633 4.983 4.350 0.001 0.000 0.274 36 E C -0.636 176.000 176.600 0.060 0.000 0.977 36 E CA -0.350 56.077 56.400 0.046 0.000 0.827 36 E CB 1.986 31.707 29.700 0.036 0.000 1.130 36 E HN 0.400 nan 8.360 nan 0.000 0.394 37 V N 4.752 124.709 119.914 0.071 0.000 2.448 37 V HA 0.442 4.563 4.120 0.001 0.000 0.295 37 V C -0.483 175.639 176.094 0.047 0.000 1.025 37 V CA -0.742 61.609 62.300 0.086 0.000 0.859 37 V CB 1.027 32.945 31.823 0.159 0.000 0.988 37 V HN 0.541 nan 8.190 nan 0.000 0.431 38 L N 4.737 125.978 121.223 0.030 0.000 2.346 38 L HA 0.588 4.929 4.340 0.001 0.000 0.274 38 L C -0.675 176.174 176.870 -0.034 0.000 1.007 38 L CA -0.906 53.933 54.840 -0.002 0.000 0.818 38 L CB 2.043 44.110 42.059 0.014 0.000 1.284 38 L HN 0.468 nan 8.230 nan 0.000 0.424 39 L N 2.656 123.844 121.223 -0.058 0.000 2.278 39 L HA 0.436 4.777 4.340 0.001 0.000 0.287 39 L C -0.753 176.097 176.870 -0.032 0.000 1.072 39 L CA 0.302 55.102 54.840 -0.067 0.000 0.819 39 L CB 0.459 42.463 42.059 -0.090 0.000 1.176 39 L HN 0.621 nan 8.230 nan 0.000 0.435 40 C N 2.930 122.213 119.300 -0.029 0.000 2.707 40 C HA 0.689 5.149 4.460 0.001 0.000 0.313 40 C C -0.133 174.892 174.990 0.059 0.000 1.209 40 C CA -0.979 58.046 59.018 0.012 0.000 1.635 40 C CB 2.042 29.772 27.740 -0.017 0.000 2.206 40 C HN 0.728 nan 8.230 nan 0.000 0.485 41 K N 0.819 121.281 120.400 0.102 0.000 2.138 41 K HA 0.334 4.654 4.320 0.001 0.000 0.263 41 K C -0.534 176.173 176.600 0.179 0.000 0.965 41 K CA -0.539 55.812 56.287 0.107 0.000 0.868 41 K CB 1.613 34.143 32.500 0.051 0.000 1.083 41 K HN 0.846 nan 8.250 nan 0.000 0.443 42 D N 2.624 123.115 120.400 0.152 0.000 2.358 42 D HA 0.057 4.698 4.640 0.001 0.000 0.258 42 D C 0.074 176.349 176.300 -0.042 0.000 1.223 42 D CA 0.162 54.192 54.000 0.050 0.000 0.886 42 D CB 0.636 41.459 40.800 0.039 0.000 1.120 42 D HN 0.221 nan 8.370 nan 0.000 0.482 46 G N 0.374 109.166 108.800 -0.013 0.000 3.969 46 G HA2 0.661 4.621 3.960 0.001 0.000 0.291 46 G HA3 0.661 4.621 3.960 0.001 0.000 0.291 46 G C 0.559 175.461 174.900 0.004 0.000 1.016 46 G CA 0.964 46.061 45.100 -0.005 0.000 0.819 46 G HN 1.377 nan 8.290 nan 0.000 0.493 47 A N 0.307 123.127 122.820 -0.001 0.000 2.386 47 A HA 0.598 4.918 4.320 0.001 0.000 0.248 47 A C 0.190 177.782 177.584 0.013 0.000 1.082 47 A CA -0.187 51.845 52.037 -0.008 0.000 0.789 47 A CB 0.523 19.494 19.000 -0.048 0.000 1.025 47 A HN 0.348 nan 8.150 nan 0.000 0.490 48 E N 1.013 121.217 120.200 0.007 0.000 2.249 48 E HA 0.440 4.790 4.350 0.001 0.000 0.280 48 E C -0.489 176.115 176.600 0.006 0.000 1.016 48 E CA -0.475 55.934 56.400 0.015 0.000 0.830 48 E CB 0.970 30.676 29.700 0.009 0.000 1.081 48 E HN 0.466 nan 8.360 nan 0.000 0.395 49 R N 0.606 121.106 120.500 -0.000 0.000 2.771 49 R HA 0.571 4.911 4.340 0.001 0.000 0.274 49 R C -1.154 175.138 176.300 -0.014 0.000 0.987 49 R CA -1.021 55.075 56.100 -0.007 0.000 0.908 49 R CB 2.031 32.289 30.300 -0.069 0.000 1.213 49 R HN 0.536 nan 8.270 nan 0.000 0.468 50 A N 2.967 125.818 122.820 0.051 0.000 2.249 50 A HA 0.598 4.918 4.320 0.001 0.000 0.314 50 A C -0.145 177.474 177.584 0.059 0.000 1.290 50 A CA -0.561 51.514 52.037 0.064 0.000 0.893 50 A CB 0.141 19.266 19.000 0.208 0.000 1.165 50 A HN 0.591 nan 8.150 nan 0.000 0.530 51 I N 2.491 123.067 120.570 0.009 0.000 2.362 51 I HA 0.291 4.461 4.170 0.001 0.000 0.289 51 I C 0.261 176.422 176.117 0.072 0.000 0.994 51 I CA -0.420 60.890 61.300 0.016 0.000 1.158 51 I CB 1.774 39.731 38.000 -0.071 0.000 1.315 51 I HN 0.620 nan 8.210 nan 0.000 0.451 52 K N 7.181 127.632 120.400 0.085 0.000 2.248 52 K HA 0.445 4.766 4.320 0.001 0.000 0.281 52 K C -0.771 175.867 176.600 0.062 0.000 1.054 52 K CA -0.590 55.738 56.287 0.069 0.000 0.903 52 K CB 0.809 33.329 32.500 0.034 0.000 1.077 52 K HN 0.483 nan 8.250 nan 0.000 0.474 53 I N 6.921 127.516 120.570 0.041 0.000 2.307 53 I HA 0.248 4.418 4.170 0.001 0.000 0.289 53 I C 0.029 176.109 176.117 -0.062 0.000 1.021 53 I CA -0.533 60.745 61.300 -0.036 0.000 1.224 53 I CB 0.575 38.580 38.000 0.008 0.000 1.376 53 I HN 0.516 nan 8.210 nan 0.000 0.470 54 I N 5.908 126.419 120.570 -0.099 0.000 2.330 54 I HA 0.242 4.413 4.170 0.001 0.000 0.289 54 I C 0.860 176.929 176.117 -0.080 0.000 1.001 54 I CA -0.527 60.743 61.300 -0.050 0.000 1.193 54 I CB 1.144 39.114 38.000 -0.049 0.000 1.345 54 I HN 0.637 nan 8.210 nan 0.000 0.461 55 K N 4.958 125.311 120.400 -0.077 0.000 2.322 55 K HA 0.207 4.527 4.320 0.001 0.000 0.283 55 K C 0.705 177.264 176.600 -0.067 0.000 1.042 55 K CA -0.343 55.888 56.287 -0.093 0.000 0.958 55 K CB 0.460 32.922 32.500 -0.063 0.000 0.984 55 K HN 0.573 nan 8.250 nan 0.000 0.473 56 K N 0.675 121.013 120.400 -0.103 0.000 2.103 56 K HA -0.108 4.212 4.320 0.001 0.000 0.207 56 K C 2.283 178.887 176.600 0.007 0.000 1.048 56 K CA 2.180 58.443 56.287 -0.039 0.000 0.930 56 K CB 0.092 32.528 32.500 -0.106 0.000 0.716 56 K HN 0.652 nan 8.250 nan 0.000 0.444 57 S N -0.261 115.429 115.700 -0.017 0.000 2.423 57 S HA -0.094 4.376 4.470 0.001 0.000 0.231 57 S C 2.261 176.860 174.600 -0.002 0.000 1.014 57 S CA 1.282 59.480 58.200 -0.003 0.000 0.965 57 S CB -0.355 62.837 63.200 -0.013 0.000 0.785 57 S HN 0.552 nan 8.310 nan 0.000 0.495 58 S N 0.897 116.588 115.700 -0.016 0.000 2.461 58 S HA 0.273 4.743 4.470 0.001 0.000 0.228 58 S C 0.838 175.423 174.600 -0.025 0.000 1.005 58 S CA 0.656 58.841 58.200 -0.025 0.000 0.942 58 S CB -0.339 62.839 63.200 -0.037 0.000 0.776 58 S HN 0.338 nan 8.310 nan 0.000 0.514 59 V N -2.471 117.439 119.914 -0.006 0.000 2.715 59 V HA 0.913 5.033 4.120 0.001 0.000 0.310 59 V C -0.167 176.003 176.094 0.126 0.000 1.054 59 V CA -0.379 61.940 62.300 0.031 0.000 0.928 59 V CB 0.639 32.408 31.823 -0.089 0.000 1.007 59 V HN 0.261 nan 8.190 nan 0.000 0.437 60 T N 0.959 115.612 114.554 0.164 0.000 2.749 60 T HA 0.592 4.942 4.350 0.001 0.000 0.287 60 T C 0.202 175.057 174.700 0.259 0.000 0.970 60 T CA -0.127 62.076 62.100 0.172 0.000 0.980 60 T CB 0.764 69.694 68.868 0.104 0.000 0.924 60 T HN 1.099 nan 8.240 nan 0.000 0.456 61 T N 2.402 117.112 114.554 0.259 0.000 2.901 61 T HA 0.521 4.872 4.350 0.001 0.000 0.301 61 T C 1.353 176.114 174.700 0.101 0.000 1.012 61 T CA 0.781 63.022 62.100 0.235 0.000 1.135 61 T CB -0.005 69.003 68.868 0.232 0.000 0.936 61 T HN 0.773 nan 8.240 nan 0.000 0.539 62 T N 2.118 116.685 114.554 0.021 0.000 3.040 62 T HA 0.458 4.808 4.350 0.001 0.000 0.266 62 T C 0.678 175.337 174.700 -0.068 0.000 1.005 62 T CA 0.359 62.446 62.100 -0.023 0.000 0.906 62 T CB 0.093 68.938 68.868 -0.039 0.000 1.082 62 T HN 0.747 nan 8.240 nan 0.000 0.531 63 S N 0.802 116.462 115.700 -0.067 0.000 2.697 63 S HA 0.636 5.106 4.470 0.001 0.000 0.289 63 S C -0.527 174.073 174.600 0.000 0.000 1.149 63 S CA -0.687 57.476 58.200 -0.062 0.000 0.850 63 S CB 1.003 64.136 63.200 -0.112 0.000 1.151 63 S HN 0.487 nan 8.310 nan 0.000 0.491 64 N N 0.136 118.840 118.700 0.007 0.000 2.347 64 N HA 0.275 5.015 4.740 0.001 0.000 0.253 64 N C 1.134 176.676 175.510 0.053 0.000 1.274 64 N CA -0.096 52.973 53.050 0.031 0.000 0.941 64 N CB 0.189 38.688 38.487 0.020 0.000 1.200 64 N HN 0.706 nan 8.380 nan 0.000 0.514 65 S N -2.462 113.277 115.700 0.066 0.000 2.423 65 S HA -0.007 4.464 4.470 0.001 0.000 0.231 65 S C 1.709 176.352 174.600 0.072 0.000 1.014 65 S CA 0.541 58.796 58.200 0.091 0.000 0.965 65 S CB -1.001 62.256 63.200 0.095 0.000 0.785 65 S HN 0.782 nan 8.310 nan 0.000 0.495 66 G N 0.178 109.007 108.800 0.047 0.000 2.939 66 G HA2 0.467 4.428 3.960 0.001 0.000 0.210 66 G HA3 0.467 4.428 3.960 0.001 0.000 0.210 66 G C 1.281 176.190 174.900 0.015 0.000 1.160 66 G CA 0.321 45.440 45.100 0.032 0.000 0.770 66 G HN 0.667 nan 8.290 nan 0.000 0.543 67 A N 0.378 123.211 122.820 0.022 0.000 1.975 67 A HA 0.286 4.606 4.320 0.001 0.000 0.215 67 A C 2.135 179.742 177.584 0.038 0.000 1.170 67 A CA 0.921 52.981 52.037 0.038 0.000 0.656 67 A CB -0.201 18.824 19.000 0.042 0.000 0.821 67 A HN 0.341 nan 8.150 nan 0.000 0.449 68 L N 0.061 121.242 121.223 -0.071 0.000 2.056 68 L HA -0.051 4.289 4.340 0.001 0.000 0.207 68 L C 2.698 179.324 176.870 -0.408 0.000 1.078 68 L CA 2.145 56.724 54.840 -0.435 0.000 0.749 68 L CB -0.637 41.164 42.059 -0.430 0.000 0.901 68 L HN 0.339 nan 8.230 nan 0.000 0.433 69 L N -1.167 119.936 121.223 -0.201 0.000 2.131 69 L HA -0.072 4.268 4.340 0.001 0.000 0.210 69 L C 2.378 179.167 176.870 -0.135 0.000 1.092 69 L CA 2.684 57.431 54.840 -0.154 0.000 0.759 69 L CB -2.596 39.465 42.059 0.003 0.000 0.903 69 L HN 0.555 nan 8.230 nan 0.000 0.435 70 D N -1.276 119.067 120.400 -0.095 0.000 2.149 70 D HA -0.170 4.470 4.640 0.001 0.000 0.201 70 D C 2.030 178.279 176.300 -0.085 0.000 0.972 70 D CA 0.894 54.855 54.000 -0.064 0.000 0.835 70 D CB -0.291 40.491 40.800 -0.029 0.000 0.966 70 D HN 0.733 nan 8.370 nan 0.000 0.476 71 E N 0.016 120.144 120.200 -0.120 0.000 2.107 71 E HA -0.062 4.288 4.350 0.001 0.000 0.191 71 E C 2.627 179.116 176.600 -0.185 0.000 0.982 71 E CA 0.689 57.017 56.400 -0.119 0.000 0.809 71 E CB 0.044 29.687 29.700 -0.095 0.000 0.756 71 E HN 0.443 nan 8.360 nan 0.000 0.459 72 V N 1.717 121.444 119.914 -0.311 0.000 2.332 72 V HA -0.288 3.832 4.120 0.001 0.000 0.248 72 V C 2.467 178.462 176.094 -0.164 0.000 1.055 72 V CA 1.861 63.963 62.300 -0.329 0.000 1.038 72 V CB -0.782 30.703 31.823 -0.562 0.000 0.651 72 V HN 0.257 nan 8.190 nan 0.000 0.450 73 A N -0.424 122.324 122.820 -0.121 0.000 1.978 73 A HA -0.160 4.160 4.320 0.001 0.000 0.220 73 A C 2.323 179.876 177.584 -0.052 0.000 1.170 73 A CA 2.169 54.168 52.037 -0.063 0.000 0.636 73 A CB -0.516 18.458 19.000 -0.044 0.000 0.810 73 A HN 0.396 nan 8.150 nan 0.000 0.448 74 V N -0.136 119.743 119.914 -0.058 0.000 2.407 74 V HA -0.153 3.967 4.120 0.001 0.000 0.245 74 V C 2.440 178.510 176.094 -0.040 0.000 1.041 74 V CA 1.500 63.771 62.300 -0.049 0.000 1.040 74 V CB -0.752 31.048 31.823 -0.039 0.000 0.671 74 V HN 0.555 nan 8.190 nan 0.000 0.455 75 L N -0.292 120.918 121.223 -0.021 0.000 2.131 75 L HA -0.160 4.180 4.340 0.001 0.000 0.210 75 L C 2.477 179.367 176.870 0.034 0.000 1.092 75 L CA 1.518 56.393 54.840 0.060 0.000 0.759 75 L CB -0.651 41.438 42.059 0.051 0.000 0.903 75 L HN 0.302 nan 8.230 nan 0.000 0.435 76 K N -0.153 120.232 120.400 -0.024 0.000 2.288 76 K HA -0.138 4.182 4.320 0.001 0.000 0.201 76 K C 2.027 178.603 176.600 -0.041 0.000 1.048 76 K CA 0.907 57.171 56.287 -0.038 0.000 0.956 76 K CB 0.015 32.497 32.500 -0.031 0.000 0.746 76 K HN 0.424 nan 8.250 nan 0.000 0.461 77 Q N 0.398 120.176 119.800 -0.036 0.000 2.331 77 Q HA 0.078 4.419 4.340 0.001 0.000 0.203 77 Q C 0.062 176.040 176.000 -0.037 0.000 0.944 77 Q CA 0.093 55.873 55.803 -0.038 0.000 0.892 77 Q CB 0.157 28.867 28.738 -0.047 0.000 0.983 77 Q HN 0.246 nan 8.270 nan 0.000 0.482 78 L N 2.042 123.243 121.223 -0.036 0.000 2.513 78 L HA 0.014 4.355 4.340 0.001 0.000 0.272 78 L C -0.244 176.629 176.870 0.004 0.000 1.187 78 L CA 0.134 54.986 54.840 0.020 0.000 0.895 78 L CB 0.149 42.210 42.059 0.004 0.000 1.147 78 L HN -0.017 nan 8.230 nan 0.000 0.483 79 D N 3.006 123.418 120.400 0.020 0.000 2.358 79 D HA 0.292 4.932 4.640 0.001 0.000 0.253 79 D C -1.135 174.976 176.300 -0.316 0.000 1.288 79 D CA -0.187 53.753 54.000 -0.101 0.000 0.950 79 D CB 0.566 41.349 40.800 -0.029 0.000 1.197 79 D HN 0.415 nan 8.370 nan 0.000 0.550 80 H N 3.160 121.938 119.070 -0.487 0.000 3.029 80 H HA 0.258 4.814 4.556 0.001 0.000 0.358 80 H C -2.186 172.962 175.328 -0.299 0.000 1.129 80 H CA -1.442 54.257 56.048 -0.582 0.000 1.230 80 H CB 2.532 31.658 29.762 -1.060 0.000 1.827 80 H HN 0.077 nan 8.280 nan 0.000 0.530 81 P HA -0.066 nan 4.420 nan 0.000 0.218 81 P C 0.020 177.275 177.300 -0.075 0.000 1.146 81 P CA 1.374 64.320 63.100 -0.256 0.000 0.813 81 P CB 0.269 31.778 31.700 -0.318 0.000 0.778 82 N N -1.309 117.453 118.700 0.103 0.000 2.273 82 N HA 0.253 4.994 4.740 0.001 0.000 0.231 82 N C -0.261 175.297 175.510 0.079 0.000 1.134 82 N CA -0.121 53.005 53.050 0.127 0.000 0.856 82 N CB 0.276 38.859 38.487 0.161 0.000 1.068 82 N HN 0.116 nan 8.380 nan 0.000 0.510 83 I N 1.000 121.596 120.570 0.043 0.000 2.499 83 I HA 0.262 4.432 4.170 0.001 0.000 0.288 83 I C -0.422 175.731 176.117 0.059 0.000 1.048 83 I CA -0.806 60.485 61.300 -0.016 0.000 1.062 83 I CB 1.673 39.543 38.000 -0.217 0.000 1.238 83 I HN -0.060 nan 8.210 nan 0.000 0.426 84 M N 4.940 124.655 119.600 0.192 0.000 2.327 84 M HA 0.033 4.514 4.480 0.001 0.000 0.353 84 M C 0.029 176.428 176.300 0.165 0.000 1.539 84 M CA 0.160 55.560 55.300 0.167 0.000 1.039 84 M CB -0.392 32.295 32.600 0.146 0.000 1.967 84 M HN 0.350 nan 8.290 nan 0.000 0.459 85 K N 3.227 123.641 120.400 0.023 0.000 2.368 85 K HA 0.289 4.609 4.320 0.001 0.000 0.282 85 K C -1.136 175.345 176.600 -0.198 0.000 1.035 85 K CA -0.294 55.910 56.287 -0.138 0.000 0.973 85 K CB 0.434 32.744 32.500 -0.317 0.000 0.957 85 K HN 0.540 nan 8.250 nan 0.000 0.474 86 L N 6.070 127.191 121.223 -0.171 0.000 2.272 86 L HA 0.294 4.634 4.340 0.001 0.000 0.289 86 L C -0.607 176.138 176.870 -0.208 0.000 1.032 86 L CA 0.155 54.921 54.840 -0.123 0.000 0.810 86 L CB 0.711 42.744 42.059 -0.043 0.000 1.205 86 L HN 0.797 nan 8.230 nan 0.000 0.422 87 Y N 1.734 122.055 120.300 0.035 0.000 2.314 87 Y HA 0.336 4.886 4.550 0.001 0.000 0.294 87 Y C 0.588 176.485 175.900 -0.004 0.000 1.139 87 Y CA 0.177 58.297 58.100 0.034 0.000 1.162 87 Y CB 0.440 38.937 38.460 0.062 0.000 1.121 87 Y HN 0.428 nan 8.280 nan 0.000 0.529 88 E N -0.486 119.782 120.200 0.113 0.000 2.343 88 E HA 0.294 4.644 4.350 0.001 0.000 0.270 88 E C -1.904 174.571 176.600 -0.209 0.000 0.895 88 E CA -0.862 55.444 56.400 -0.158 0.000 0.767 88 E CB 2.672 32.157 29.700 -0.358 0.000 1.248 88 E HN -0.031 nan 8.360 nan 0.000 0.440 89 F N 2.484 122.120 119.950 -0.523 0.000 2.659 89 F HA 0.473 5.000 4.527 0.000 0.000 0.342 89 F C -1.743 173.862 175.800 -0.325 0.000 1.168 89 F CA -0.720 57.091 58.000 -0.315 0.000 1.003 89 F CB 0.463 39.382 39.000 -0.135 0.000 1.267 89 F HN 0.252 nan 8.300 nan 0.000 0.463 90 F N 3.142 122.934 119.950 -0.263 0.000 2.483 90 F HA 0.648 5.176 4.527 0.000 0.000 0.329 90 F C -0.012 175.626 175.800 -0.270 0.000 1.064 90 F CA -0.868 57.040 58.000 -0.154 0.000 0.986 90 F CB 1.502 40.517 39.000 0.025 0.000 1.218 90 F HN 0.339 nan 8.300 nan 0.000 0.484 91 E N 0.342 120.614 120.200 0.120 0.000 2.356 91 E HA 0.373 4.723 4.350 0.001 0.000 0.275 91 E C -1.660 175.000 176.600 0.099 0.000 0.904 91 E CA -0.754 55.661 56.400 0.025 0.000 0.757 91 E CB 2.843 32.532 29.700 -0.018 0.000 1.232 91 E HN 0.687 nan 8.360 nan 0.000 0.442 92 D N -0.050 120.375 120.400 0.042 0.000 2.867 92 D HA 0.265 4.905 4.640 0.001 0.000 0.308 92 D C 0.486 176.755 176.300 -0.053 0.000 1.202 92 D CA -0.531 53.488 54.000 0.031 0.000 1.035 92 D CB -0.073 40.787 40.800 0.100 0.000 1.427 92 D HN 0.330 nan 8.370 nan 0.000 0.570 93 K N -0.641 119.739 120.400 -0.034 0.000 2.504 93 K HA 0.034 4.354 4.320 0.001 0.000 0.195 93 K C 1.931 178.481 176.600 -0.085 0.000 1.036 93 K CA 1.514 57.770 56.287 -0.052 0.000 0.984 93 K CB -0.625 31.860 32.500 -0.025 0.000 0.788 93 K HN 0.441 nan 8.250 nan 0.000 0.488 94 R N -1.006 119.434 120.500 -0.100 0.000 2.215 94 R HA 0.140 4.481 4.340 0.001 0.000 0.190 94 R C -0.447 175.716 176.300 -0.227 0.000 0.968 94 R CA 0.148 56.177 56.100 -0.117 0.000 1.122 94 R CB 0.777 31.046 30.300 -0.052 0.000 1.151 94 R HN 0.366 nan 8.270 nan 0.000 0.582 95 N N -0.782 117.720 118.700 -0.331 0.000 2.357 95 N HA 0.200 4.940 4.740 0.001 0.000 0.284 95 N C -1.753 173.301 175.510 -0.760 0.000 1.236 95 N CA -0.490 52.223 53.050 -0.560 0.000 0.774 95 N CB 1.450 39.511 38.487 -0.710 0.000 1.534 95 N HN -0.042 nan 8.380 nan 0.000 0.478 96 Y N 0.489 120.496 120.300 -0.489 0.000 2.323 96 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 96 Y C -0.446 175.115 175.900 -0.565 0.000 1.092 96 Y CA -0.264 57.580 58.100 -0.428 0.000 1.150 96 Y CB 0.712 39.088 38.460 -0.140 0.000 1.200 96 Y HN 0.337 nan 8.280 nan 0.000 0.472 97 Y N 3.452 123.740 120.300 -0.020 0.000 2.328 97 Y HA 0.500 5.050 4.550 0.001 0.000 0.333 97 Y C -1.054 174.866 175.900 0.032 0.000 0.958 97 Y CA -0.944 57.191 58.100 0.057 0.000 1.167 97 Y CB 0.911 39.493 38.460 0.203 0.000 1.151 97 Y HN 0.378 nan 8.280 nan 0.000 0.470 98 L N 4.675 126.015 121.223 0.195 0.000 2.295 98 L HA 0.452 4.792 4.340 0.001 0.000 0.281 98 L C -0.579 176.357 176.870 0.110 0.000 1.018 98 L CA -0.434 54.499 54.840 0.155 0.000 0.841 98 L CB 1.264 43.384 42.059 0.102 0.000 1.218 98 L HN 0.386 nan 8.230 nan 0.000 0.424 99 V N 5.198 125.169 119.914 0.095 0.000 2.368 99 V HA 0.401 4.521 4.120 0.001 0.000 0.266 99 V C 0.478 176.682 176.094 0.184 0.000 1.045 99 V CA -0.094 62.259 62.300 0.088 0.000 0.899 99 V CB 0.653 32.532 31.823 0.094 0.000 1.006 99 V HN 0.716 nan 8.190 nan 0.000 0.470 100 M N 3.215 122.926 119.600 0.185 0.000 2.849 100 M HA 0.511 4.991 4.480 0.001 0.000 0.299 100 M C 0.331 176.853 176.300 0.369 0.000 1.223 100 M CA -0.793 54.653 55.300 0.242 0.000 0.856 100 M CB 1.511 34.196 32.600 0.143 0.000 1.680 100 M HN 0.728 nan 8.290 nan 0.000 0.506 101 E N 0.214 120.647 120.200 0.388 0.000 2.408 101 E HA 0.274 4.624 4.350 0.001 0.000 0.259 101 E C -0.609 176.155 176.600 0.274 0.000 1.110 101 E CA -0.753 55.885 56.400 0.397 0.000 0.929 101 E CB 0.869 30.765 29.700 0.328 0.000 0.971 101 E HN 0.389 nan 8.360 nan 0.000 0.438 102 V N 2.440 122.477 119.914 0.205 0.000 2.811 102 V HA 0.189 4.309 4.120 0.001 0.000 0.302 102 V C -1.030 175.210 176.094 0.244 0.000 1.063 102 V CA -0.008 62.384 62.300 0.154 0.000 1.088 102 V CB -0.079 31.785 31.823 0.068 0.000 0.982 102 V HN 0.675 nan 8.190 nan 0.000 0.485 103 Y N 4.157 124.491 120.300 0.056 0.000 2.433 103 Y HA 0.731 5.282 4.550 0.000 0.000 0.337 103 Y C 0.048 175.976 175.900 0.046 0.000 1.026 103 Y CA -1.215 56.916 58.100 0.053 0.000 1.037 103 Y CB 1.591 40.086 38.460 0.058 0.000 1.245 103 Y HN 0.519 nan 8.280 nan 0.000 0.443 104 R N 1.826 122.361 120.500 0.059 0.000 2.509 104 R HA 0.261 4.601 4.340 0.001 0.000 0.297 104 R C 1.149 177.480 176.300 0.053 0.000 0.951 104 R CA 0.408 56.500 56.100 -0.013 0.000 1.103 104 R CB 1.284 31.585 30.300 0.001 0.000 1.283 104 R HN 1.005 nan 8.270 nan 0.000 0.534 105 G N 0.609 109.493 108.800 0.140 0.000 3.284 105 G HA2 0.363 4.324 3.960 0.001 0.000 0.236 105 G HA3 0.363 4.324 3.960 0.001 0.000 0.236 105 G C 0.720 175.722 174.900 0.171 0.000 1.158 105 G CA 0.313 45.494 45.100 0.135 0.000 0.774 105 G HN 0.403 nan 8.290 nan 0.000 0.545 106 G N 0.433 109.374 108.800 0.234 0.000 2.569 106 G HA2 -0.233 3.728 3.960 0.001 0.000 0.259 106 G HA3 -0.233 3.728 3.960 0.001 0.000 0.259 106 G C -0.218 174.847 174.900 0.276 0.000 1.263 106 G CA 0.068 45.327 45.100 0.266 0.000 0.928 106 G HN 0.558 nan 8.290 nan 0.000 0.572 107 E N -0.798 119.530 120.200 0.214 0.000 2.249 107 E HA 0.577 4.927 4.350 0.001 0.000 0.263 107 E C 1.179 177.878 176.600 0.165 0.000 0.950 107 E CA -0.825 55.674 56.400 0.165 0.000 0.827 107 E CB 1.861 31.665 29.700 0.174 0.000 1.220 107 E HN 0.445 nan 8.360 nan 0.000 0.411 108 L N 1.092 122.392 121.223 0.128 0.000 2.131 108 L HA -0.104 4.236 4.340 0.001 0.000 0.210 108 L C 1.779 178.751 176.870 0.170 0.000 1.092 108 L CA 1.562 56.472 54.840 0.117 0.000 0.759 108 L CB -0.439 41.639 42.059 0.031 0.000 0.903 108 L HN 0.700 nan 8.230 nan 0.000 0.435 109 F N 0.447 120.429 119.950 0.055 0.000 2.120 109 F HA -0.317 4.211 4.527 0.000 0.000 0.300 109 F C 2.186 178.042 175.800 0.094 0.000 1.095 109 F CA 2.146 60.190 58.000 0.074 0.000 1.249 109 F CB -0.221 38.816 39.000 0.062 0.000 0.995 109 F HN 0.258 nan 8.300 nan 0.000 0.480 110 D N 0.045 120.584 120.400 0.233 0.000 2.097 110 D HA -0.168 4.473 4.640 0.001 0.000 0.195 110 D C 2.121 178.456 176.300 0.058 0.000 0.989 110 D CA 1.315 55.397 54.000 0.136 0.000 0.827 110 D CB -0.429 40.468 40.800 0.162 0.000 0.966 110 D HN 0.386 nan 8.370 nan 0.000 0.456 111 E N 0.625 120.892 120.200 0.112 0.000 2.153 111 E HA -0.086 4.264 4.350 0.001 0.000 0.194 111 E C 2.461 179.133 176.600 0.121 0.000 0.988 111 E CA 0.193 56.674 56.400 0.136 0.000 0.811 111 E CB -0.120 29.749 29.700 0.281 0.000 0.746 111 E HN 0.432 nan 8.360 nan 0.000 0.466 112 I N 0.708 121.368 120.570 0.149 0.000 2.252 112 I HA -0.246 3.924 4.170 0.001 0.000 0.245 112 I C 2.357 178.425 176.117 -0.083 0.000 1.102 112 I CA 0.829 62.197 61.300 0.114 0.000 1.385 112 I CB -0.244 37.766 38.000 0.016 0.000 1.064 112 I HN 0.037 nan 8.210 nan 0.000 0.414 113 I N 0.478 120.946 120.570 -0.171 0.000 2.226 113 I HA -0.298 3.872 4.170 0.001 0.000 0.245 113 I C 2.434 178.492 176.117 -0.097 0.000 1.100 113 I CA 1.495 62.705 61.300 -0.150 0.000 1.374 113 I CB -0.309 37.606 38.000 -0.142 0.000 1.057 113 I HN 0.192 nan 8.210 nan 0.000 0.413 114 L N 0.035 121.207 121.223 -0.085 0.000 2.056 114 L HA -0.139 4.201 4.340 0.001 0.000 0.207 114 L C 2.649 179.432 176.870 -0.146 0.000 1.078 114 L CA 1.456 56.243 54.840 -0.089 0.000 0.749 114 L CB -0.411 41.609 42.059 -0.064 0.000 0.901 114 L HN 0.147 nan 8.230 nan 0.000 0.433 115 R N -1.255 119.104 120.500 -0.235 0.000 2.223 115 R HA 0.044 4.384 4.340 0.001 0.000 0.198 115 R C 0.974 177.100 176.300 -0.289 0.000 0.984 115 R CA 0.228 56.107 56.100 -0.368 0.000 1.018 115 R CB 0.257 30.081 30.300 -0.793 0.000 0.945 115 R HN 0.343 nan 8.270 nan 0.000 0.479 116 Q N -0.438 119.246 119.800 -0.193 0.000 2.540 116 Q HA -0.299 4.041 4.340 0.001 0.000 0.186 116 Q C -0.282 175.673 176.000 -0.075 0.000 2.876 116 Q CA 2.270 58.009 55.803 -0.108 0.000 0.213 116 Q CB -1.106 27.579 28.738 -0.089 0.000 0.199 116 Q HN 0.402 nan 8.270 nan 0.000 0.403 117 K N -0.531 119.788 120.400 -0.135 0.000 2.435 117 K HA 0.728 5.048 4.320 0.001 0.000 0.251 117 K C -1.201 175.313 176.600 -0.144 0.000 0.954 117 K CA -0.730 55.519 56.287 -0.063 0.000 0.820 117 K CB 1.476 33.904 32.500 -0.120 0.000 1.292 117 K HN -0.060 nan 8.250 nan 0.000 0.436 118 F N 0.942 120.807 119.950 -0.141 0.000 2.470 118 F HA 0.346 4.874 4.527 0.000 0.000 0.329 118 F C 0.632 176.357 175.800 -0.125 0.000 1.072 118 F CA -0.560 57.375 58.000 -0.109 0.000 0.989 118 F CB 2.060 41.011 39.000 -0.083 0.000 1.193 118 F HN 0.733 nan 8.300 nan 0.000 0.481 119 S N 0.343 116.081 115.700 0.063 0.000 2.584 119 S HA 0.117 4.588 4.470 0.001 0.000 0.270 119 S C 0.798 175.385 174.600 -0.022 0.000 1.346 119 S CA -0.583 57.614 58.200 -0.004 0.000 1.018 119 S CB 0.755 63.952 63.200 -0.005 0.000 0.899 119 S HN 0.743 nan 8.310 nan 0.000 0.542 120 E N 0.223 120.341 120.200 -0.137 0.000 2.153 120 E HA -0.116 4.235 4.350 0.001 0.000 0.194 120 E C 1.911 178.203 176.600 -0.513 0.000 0.988 120 E CA 1.009 57.209 56.400 -0.333 0.000 0.811 120 E CB -0.231 29.035 29.700 -0.723 0.000 0.746 120 E HN 0.539 nan 8.360 nan 0.000 0.466 121 V N 1.871 121.640 119.914 -0.243 0.000 2.307 121 V HA -0.220 3.900 4.120 0.001 0.000 0.245 121 V C 1.438 177.499 176.094 -0.054 0.000 1.045 121 V CA 2.159 64.432 62.300 -0.044 0.000 1.024 121 V CB -0.145 31.747 31.823 0.116 0.000 0.651 121 V HN 0.131 nan 8.190 nan 0.000 0.449 122 D N 0.305 120.710 120.400 0.008 0.000 2.144 122 D HA -0.041 4.600 4.640 0.001 0.000 0.200 122 D C 2.177 178.506 176.300 0.050 0.000 0.978 122 D CA 1.524 55.569 54.000 0.074 0.000 0.833 122 D CB -0.333 40.579 40.800 0.187 0.000 0.961 122 D HN 0.554 nan 8.370 nan 0.000 0.470 123 A N 1.050 123.894 122.820 0.040 0.000 1.898 123 A HA -0.009 4.311 4.320 0.001 0.000 0.216 123 A C 2.304 179.923 177.584 0.058 0.000 1.181 123 A CA 2.017 54.070 52.037 0.028 0.000 0.620 123 A CB -0.654 18.432 19.000 0.143 0.000 0.819 123 A HN 0.223 nan 8.150 nan 0.000 0.442 124 A N -0.598 122.130 122.820 -0.154 0.000 1.930 124 A HA 0.032 4.352 4.320 0.001 0.000 0.217 124 A C 2.211 179.698 177.584 -0.162 0.000 1.175 124 A CA 1.681 53.465 52.037 -0.422 0.000 0.627 124 A CB -0.851 17.588 19.000 -0.936 0.000 0.815 124 A HN 0.358 nan 8.150 nan 0.000 0.443 125 V N 0.111 119.962 119.914 -0.105 0.000 2.343 125 V HA -0.273 3.847 4.120 0.001 0.000 0.247 125 V C 2.415 178.492 176.094 -0.029 0.000 1.051 125 V CA 2.109 64.380 62.300 -0.049 0.000 1.036 125 V CB -0.637 31.174 31.823 -0.021 0.000 0.654 125 V HN 0.577 nan 8.190 nan 0.000 0.451 126 I N -0.973 119.576 120.570 -0.035 0.000 2.163 126 I HA -0.247 3.923 4.170 0.001 0.000 0.240 126 I C 2.510 178.610 176.117 -0.028 0.000 1.081 126 I CA 1.401 62.672 61.300 -0.048 0.000 1.353 126 I CB -0.337 37.587 38.000 -0.127 0.000 1.054 126 I HN 0.238 nan 8.210 nan 0.000 0.407 127 M N 0.271 119.873 119.600 0.002 0.000 2.229 127 M HA -0.189 4.292 4.480 0.001 0.000 0.264 127 M C 2.247 178.575 176.300 0.048 0.000 1.063 127 M CA 1.522 56.851 55.300 0.048 0.000 1.114 127 M CB -1.111 31.589 32.600 0.168 0.000 1.387 127 M HN 0.169 nan 8.290 nan 0.000 0.420 128 K N 0.322 120.741 120.400 0.032 0.000 2.063 128 K HA -0.206 4.114 4.320 0.001 0.000 0.208 128 K C 1.953 178.570 176.600 0.029 0.000 1.048 128 K CA 1.524 57.828 56.287 0.029 0.000 0.928 128 K CB 0.075 32.578 32.500 0.004 0.000 0.713 128 K HN 0.430 nan 8.250 nan 0.000 0.442 129 Q N -0.110 119.701 119.800 0.018 0.000 2.046 129 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 129 Q C 2.168 178.179 176.000 0.019 0.000 0.975 129 Q CA 1.558 57.378 55.803 0.027 0.000 0.836 129 Q CB -0.002 28.745 28.738 0.014 0.000 0.896 129 Q HN 0.135 nan 8.270 nan 0.000 0.428 130 V N 1.411 121.323 119.914 -0.004 0.000 2.287 130 V HA -0.274 3.846 4.120 0.001 0.000 0.248 130 V C 2.194 178.265 176.094 -0.037 0.000 1.053 130 V CA 1.688 63.972 62.300 -0.027 0.000 1.027 130 V CB -0.536 31.264 31.823 -0.038 0.000 0.646 130 V HN 0.331 nan 8.190 nan 0.000 0.447 131 L N -0.431 120.783 121.223 -0.015 0.000 2.156 131 L HA -0.088 4.252 4.340 0.001 0.000 0.208 131 L C 2.577 179.427 176.870 -0.034 0.000 1.095 131 L CA 1.177 56.003 54.840 -0.023 0.000 0.770 131 L CB -0.498 41.573 42.059 0.020 0.000 0.914 131 L HN 0.286 nan 8.230 nan 0.000 0.439 132 S N 0.146 115.850 115.700 0.007 0.000 2.356 132 S HA -0.122 4.349 4.470 0.001 0.000 0.223 132 S C 2.055 176.570 174.600 -0.142 0.000 1.032 132 S CA 1.311 59.535 58.200 0.040 0.000 1.005 132 S CB -0.606 62.700 63.200 0.178 0.000 0.867 132 S HN 0.590 nan 8.310 nan 0.000 0.449 133 G N 1.270 109.975 108.800 -0.158 0.000 2.402 133 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 133 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 133 G C 1.455 176.207 174.900 -0.246 0.000 1.162 133 G CA 1.429 46.336 45.100 -0.321 0.000 0.777 133 G HN 0.487 nan 8.290 nan 0.000 0.539 134 T N 1.034 115.468 114.554 -0.200 0.000 2.746 134 T HA -0.112 4.238 4.350 0.001 0.000 0.267 134 T C 2.639 177.080 174.700 -0.432 0.000 1.039 134 T CA 1.758 63.675 62.100 -0.304 0.000 1.142 134 T CB -0.558 68.135 68.868 -0.291 0.000 0.866 134 T HN 0.274 nan 8.240 nan 0.000 0.444 135 T N 0.990 115.386 114.554 -0.264 0.000 2.684 135 T HA -0.147 4.203 4.350 0.001 0.000 0.267 135 T C 1.616 176.259 174.700 -0.095 0.000 1.036 135 T CA 1.426 63.433 62.100 -0.155 0.000 1.148 135 T CB -0.551 68.285 68.868 -0.053 0.000 0.863 135 T HN 0.487 nan 8.240 nan 0.000 0.436 136 Y N 1.468 121.615 120.300 -0.255 0.000 2.181 136 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 136 Y C 2.039 177.913 175.900 -0.043 0.000 1.146 136 Y CA 1.102 59.084 58.100 -0.197 0.000 1.164 136 Y CB -0.406 37.770 38.460 -0.472 0.000 0.982 136 Y HN 0.126 nan 8.280 nan 0.000 0.515 137 L N -0.907 120.315 121.223 -0.001 0.000 2.046 137 L HA -0.280 4.060 4.340 0.001 0.000 0.208 137 L C 2.335 179.271 176.870 0.110 0.000 1.077 137 L CA 1.735 56.594 54.840 0.032 0.000 0.747 137 L CB -0.745 41.324 42.059 0.016 0.000 0.896 137 L HN 0.374 nan 8.230 nan 0.000 0.432 138 H N -0.326 118.706 119.070 -0.063 0.000 2.457 138 H HA -0.113 4.443 4.556 0.001 0.000 0.294 138 H C 1.792 177.027 175.328 -0.155 0.000 1.064 138 H CA 0.561 56.567 56.048 -0.070 0.000 1.330 138 H CB 0.222 29.961 29.762 -0.038 0.000 1.395 138 H HN 0.272 nan 8.280 nan 0.000 0.541 139 K N 0.280 120.578 120.400 -0.169 0.000 2.504 139 K HA -0.060 4.261 4.320 0.001 0.000 0.195 139 K C 0.180 176.371 176.600 -0.681 0.000 1.036 139 K CA 0.705 56.729 56.287 -0.437 0.000 0.984 139 K CB 0.240 32.386 32.500 -0.590 0.000 0.788 139 K HN 0.512 nan 8.250 nan 0.000 0.488 140 H N -0.954 118.015 119.070 -0.169 0.000 2.649 140 H HA 0.213 4.770 4.556 0.001 0.000 0.258 140 H C -0.561 174.714 175.328 -0.088 0.000 1.165 140 H CA -0.540 55.416 56.048 -0.154 0.000 1.006 140 H CB 0.483 30.112 29.762 -0.221 0.000 1.743 140 H HN 0.024 nan 8.280 nan 0.000 0.609 141 N N 0.952 119.643 118.700 -0.016 0.000 2.721 141 N HA -0.168 4.572 4.740 0.001 0.000 0.249 141 N C -1.017 174.497 175.510 0.007 0.000 1.072 141 N CA 0.719 53.754 53.050 -0.024 0.000 0.710 141 N CB -1.256 37.208 38.487 -0.038 0.000 0.993 141 N HN 0.517 nan 8.380 nan 0.000 0.547 142 I N 0.218 120.821 120.570 0.056 0.000 2.330 142 I HA 0.296 4.467 4.170 0.001 0.000 0.289 142 I C 0.559 176.769 176.117 0.155 0.000 1.001 142 I CA -1.135 60.222 61.300 0.095 0.000 1.193 142 I CB 1.532 39.597 38.000 0.109 0.000 1.345 142 I HN -0.068 nan 8.210 nan 0.000 0.461 143 V N 3.822 123.810 119.914 0.124 0.000 2.435 143 V HA 0.359 4.479 4.120 0.001 0.000 0.290 143 V C 0.751 176.989 176.094 0.241 0.000 1.030 143 V CA -0.232 62.179 62.300 0.185 0.000 0.881 143 V CB 1.483 33.373 31.823 0.111 0.000 0.983 143 V HN 0.768 nan 8.190 nan 0.000 0.445 144 H N 4.748 123.949 119.070 0.218 0.000 2.317 144 H HA 0.056 4.612 4.556 0.000 0.000 0.304 144 H C 1.967 177.383 175.328 0.146 0.000 1.067 144 H CA 1.942 58.105 56.048 0.192 0.000 1.352 144 H CB 0.270 30.140 29.762 0.180 0.000 1.398 144 H HN 0.949 nan 8.280 nan 0.000 0.510 145 R N -0.053 120.647 120.500 0.335 0.000 3.928 145 R HA -0.204 4.137 4.340 0.001 0.000 0.417 145 R C -0.224 176.187 176.300 0.185 0.000 0.647 145 R CA 1.833 58.028 56.100 0.159 0.000 1.610 145 R CB -1.767 28.557 30.300 0.039 0.000 2.164 145 R HN 0.447 nan 8.270 nan 0.000 0.406 146 D N 0.626 121.282 120.400 0.427 0.000 2.772 146 D HA 0.308 4.949 4.640 0.001 0.000 0.272 146 D C -0.146 176.220 176.300 0.110 0.000 1.314 146 D CA -0.181 54.001 54.000 0.304 0.000 0.835 146 D CB 0.075 41.073 40.800 0.329 0.000 1.080 146 D HN 0.211 nan 8.370 nan 0.000 0.482 147 L N 1.862 123.013 121.223 -0.121 0.000 2.477 147 L HA 0.184 4.524 4.340 0.001 0.000 0.272 147 L C 0.507 177.201 176.870 -0.292 0.000 1.157 147 L CA 0.568 55.181 54.840 -0.379 0.000 0.889 147 L CB 0.191 42.082 42.059 -0.281 0.000 1.158 147 L HN 0.108 nan 8.230 nan 0.000 0.473 148 K N 2.476 122.647 120.400 -0.382 0.000 2.607 148 K HA 0.433 4.753 4.320 0.001 0.000 0.287 148 K C -2.764 173.629 176.600 -0.345 0.000 0.996 148 K CA -1.538 54.360 56.287 -0.649 0.000 0.876 148 K CB 1.333 33.353 32.500 -0.800 0.000 1.496 148 K HN -0.111 nan 8.250 nan 0.000 0.415 149 P HA -0.182 nan 4.420 nan 0.000 0.217 149 P C 0.321 177.648 177.300 0.046 0.000 1.148 149 P CA 1.421 64.513 63.100 -0.014 0.000 0.828 149 P CB 0.140 31.942 31.700 0.171 0.000 0.783 150 E N -0.908 119.293 120.200 0.001 0.000 2.160 150 E HA -0.141 4.209 4.350 0.001 0.000 0.195 150 E C 1.269 177.855 176.600 -0.022 0.000 0.991 150 E CA 0.949 57.330 56.400 -0.031 0.000 0.810 150 E CB -0.679 28.932 29.700 -0.148 0.000 0.742 150 E HN 0.256 nan 8.360 nan 0.000 0.466 151 N N -0.120 118.553 118.700 -0.045 0.000 2.322 151 N HA 0.088 4.828 4.740 0.001 0.000 0.194 151 N C -0.650 174.837 175.510 -0.038 0.000 1.126 151 N CA 0.249 53.289 53.050 -0.017 0.000 0.845 151 N CB 0.463 38.962 38.487 0.020 0.000 0.976 151 N HN 0.123 nan 8.380 nan 0.000 0.475 152 L N 1.547 122.740 121.223 -0.050 0.000 2.295 152 L HA 0.443 4.784 4.340 0.001 0.000 0.281 152 L C -0.436 176.411 176.870 -0.038 0.000 1.018 152 L CA -0.376 54.436 54.840 -0.046 0.000 0.841 152 L CB 1.182 43.209 42.059 -0.052 0.000 1.218 152 L HN -0.233 nan 8.230 nan 0.000 0.424 153 L N 4.060 125.233 121.223 -0.083 0.000 2.334 153 L HA 0.548 4.889 4.340 0.001 0.000 0.275 153 L C -0.316 176.546 176.870 -0.013 0.000 1.036 153 L CA -0.696 54.069 54.840 -0.125 0.000 0.807 153 L CB 1.855 43.625 42.059 -0.481 0.000 1.231 153 L HN 0.441 nan 8.230 nan 0.000 0.438 154 L N 2.034 123.307 121.223 0.084 0.000 2.275 154 L HA 0.215 4.556 4.340 0.001 0.000 0.288 154 L C 1.334 178.306 176.870 0.170 0.000 1.046 154 L CA -0.098 54.810 54.840 0.114 0.000 0.805 154 L CB 1.661 43.792 42.059 0.120 0.000 1.193 154 L HN 0.733 nan 8.230 nan 0.000 0.426 155 E N 1.772 122.048 120.200 0.127 0.000 2.077 155 E HA -0.142 4.209 4.350 0.001 0.000 0.193 155 E C 0.338 177.016 176.600 0.131 0.000 0.989 155 E CA 1.282 57.767 56.400 0.141 0.000 0.800 155 E CB 0.405 30.159 29.700 0.090 0.000 0.746 155 E HN 0.772 nan 8.360 nan 0.000 0.452 156 S N -1.674 114.086 115.700 0.100 0.000 2.790 156 S HA 0.372 4.842 4.470 0.001 0.000 0.292 156 S C -0.785 173.855 174.600 0.068 0.000 1.197 156 S CA -1.058 57.187 58.200 0.075 0.000 0.851 156 S CB 1.016 64.249 63.200 0.055 0.000 1.217 156 S HN 0.037 nan 8.310 nan 0.000 0.526 157 K N 1.355 121.785 120.400 0.050 0.000 2.765 157 K HA 0.632 4.952 4.320 0.001 0.000 0.246 157 K C 0.158 176.780 176.600 0.036 0.000 1.254 157 K CA 0.113 56.426 56.287 0.044 0.000 1.219 157 K CB -0.021 32.500 32.500 0.035 0.000 1.747 157 K HN 0.738 nan 8.250 nan 0.000 0.372 161 A N 0.871 123.711 122.820 0.033 0.000 2.488 161 A HA 0.617 4.937 4.320 0.001 0.000 0.249 161 A C 0.467 178.073 177.584 0.036 0.000 1.083 161 A CA 0.083 52.144 52.037 0.040 0.000 0.768 161 A CB -0.186 18.846 19.000 0.054 0.000 1.017 161 A HN 0.698 nan 8.150 nan 0.000 0.496 162 L N 3.150 124.392 121.223 0.032 0.000 2.416 162 L HA 0.148 4.488 4.340 0.001 0.000 0.272 162 L C 0.197 177.085 176.870 0.030 0.000 1.161 162 L CA -0.324 54.530 54.840 0.023 0.000 0.845 162 L CB 0.419 42.486 42.059 0.012 0.000 1.119 162 L HN 0.510 nan 8.230 nan 0.000 0.464 163 I N 3.690 124.272 120.570 0.020 0.000 2.416 163 I HA 0.170 4.340 4.170 0.001 0.000 0.288 163 I C 0.102 176.227 176.117 0.013 0.000 1.051 163 I CA -0.029 61.279 61.300 0.014 0.000 1.375 163 I CB 0.884 38.885 38.000 0.001 0.000 1.407 163 I HN 0.592 nan 8.210 nan 0.000 0.516 164 K N 6.882 127.284 120.400 0.004 0.000 2.426 164 K HA 0.556 4.876 4.320 0.001 0.000 0.254 164 K C -0.681 175.929 176.600 0.017 0.000 0.936 164 K CA -0.672 55.624 56.287 0.014 0.000 0.801 164 K CB 2.518 35.028 32.500 0.016 0.000 1.139 164 K HN 0.425 nan 8.250 nan 0.000 0.424 165 I N 2.852 123.461 120.570 0.065 0.000 2.496 165 I HA 0.114 4.284 4.170 0.001 0.000 0.285 165 I C 0.069 176.365 176.117 0.298 0.000 1.080 165 I CA -0.371 61.012 61.300 0.139 0.000 1.404 165 I CB 0.898 38.982 38.000 0.139 0.000 1.403 165 I HN 0.249 nan 8.210 nan 0.000 0.539 166 V N 5.483 125.536 119.914 0.232 0.000 3.046 166 V HA 0.390 4.510 4.120 0.001 0.000 0.316 166 V C -0.360 175.806 176.094 0.120 0.000 1.104 166 V CA -0.139 62.229 62.300 0.113 0.000 1.006 166 V CB 1.912 33.698 31.823 -0.062 0.000 1.058 166 V HN 0.944 nan 8.190 nan 0.000 0.440 167 D N 1.496 121.733 120.400 -0.272 0.000 3.090 167 D HA -0.191 4.449 4.640 0.001 0.000 0.215 167 D C -0.226 175.739 176.300 -0.559 0.000 1.140 167 D CA 1.565 55.354 54.000 -0.352 0.000 0.937 167 D CB -1.758 39.003 40.800 -0.065 0.000 1.108 167 D HN 0.562 nan 8.370 nan 0.000 0.420 168 F N -1.171 118.583 119.950 -0.328 0.000 2.506 168 F HA 0.456 4.984 4.527 0.001 0.000 0.351 168 F C 1.778 177.440 175.800 -0.229 0.000 1.136 168 F CA 0.011 57.782 58.000 -0.382 0.000 1.298 168 F CB 0.430 39.394 39.000 -0.060 0.000 1.145 168 F HN 0.040 nan 8.300 nan 0.000 0.593 169 G N 2.278 111.085 108.800 0.012 0.000 2.168 169 G HA2 -0.294 3.666 3.960 0.001 0.000 0.263 169 G HA3 -0.294 3.666 3.960 0.001 0.000 0.263 169 G C 0.503 175.390 174.900 -0.021 0.000 0.977 169 G CA 0.497 45.614 45.100 0.028 0.000 0.659 169 G HN 0.731 nan 8.290 nan 0.000 0.533 170 L N 1.010 122.161 121.223 -0.120 0.000 2.408 170 L HA 0.099 4.439 4.340 0.001 0.000 0.215 170 L C 2.938 179.861 176.870 0.087 0.000 1.081 170 L CA 1.345 56.140 54.840 -0.074 0.000 0.840 170 L CB -0.233 41.637 42.059 -0.315 0.000 1.002 170 L HN 0.432 nan 8.230 nan 0.000 0.468 171 S N 0.440 116.186 115.700 0.076 0.000 2.474 171 S HA -0.084 4.387 4.470 0.001 0.000 0.235 171 S C 1.843 176.464 174.600 0.035 0.000 0.997 171 S CA 0.772 59.043 58.200 0.117 0.000 0.949 171 S CB -0.213 63.052 63.200 0.107 0.000 0.766 171 S HN 0.310 nan 8.310 nan 0.000 0.517 172 A N 0.249 123.031 122.820 -0.064 0.000 2.251 172 A HA 0.294 4.614 4.320 0.001 0.000 0.209 172 A C 1.370 178.578 177.584 -0.627 0.000 1.187 172 A CA 0.555 52.416 52.037 -0.292 0.000 0.823 172 A CB -0.390 18.395 19.000 -0.357 0.000 0.846 172 A HN 0.712 nan 8.150 nan 0.000 0.486 173 H N -3.309 115.579 119.070 -0.302 0.000 3.207 173 H HA 0.408 4.964 4.556 0.001 0.000 0.237 173 H C -0.318 174.606 175.328 -0.673 0.000 0.959 173 H CA 0.054 55.742 56.048 -0.601 0.000 1.091 173 H CB 0.450 29.619 29.762 -0.988 0.000 1.447 173 H HN 0.406 nan 8.280 nan 0.000 0.477 183 R N 0.410 120.894 120.500 -0.027 0.000 2.339 183 R HA 0.296 4.636 4.340 0.001 0.000 0.199 183 R C 0.969 177.274 176.300 0.008 0.000 1.018 183 R CA 0.497 56.590 56.100 -0.011 0.000 1.036 183 R CB -0.490 29.804 30.300 -0.010 0.000 0.899 183 R HN 0.411 nan 8.270 nan 0.000 0.473 184 L N -0.179 121.045 121.223 0.002 0.000 2.805 184 L HA 0.296 4.637 4.340 0.001 0.000 0.237 184 L C 0.818 177.741 176.870 0.089 0.000 1.252 184 L CA 0.181 55.027 54.840 0.010 0.000 1.064 184 L CB -0.087 41.949 42.059 -0.039 0.000 1.361 184 L HN 0.241 nan 8.230 nan 0.000 0.474 185 G N -0.417 108.459 108.800 0.128 0.000 2.350 185 G HA2 -0.347 3.614 3.960 0.001 0.000 0.298 185 G HA3 -0.347 3.614 3.960 0.001 0.000 0.298 185 G C 0.925 176.026 174.900 0.335 0.000 1.037 185 G CA 0.770 46.016 45.100 0.243 0.000 1.074 185 G HN 0.353 nan 8.290 nan 0.000 0.511 186 T N -1.341 113.319 114.554 0.177 0.000 3.057 186 T HA 0.409 4.760 4.350 0.001 0.000 0.254 186 T C 2.587 177.388 174.700 0.168 0.000 1.094 186 T CA 1.569 63.810 62.100 0.235 0.000 1.088 186 T CB -0.163 68.770 68.868 0.109 0.000 0.934 186 T HN 1.154 nan 8.240 nan 0.000 0.497 187 A N -0.234 122.579 122.820 -0.012 0.000 1.969 187 A HA 0.033 4.353 4.320 0.001 0.000 0.218 187 A C 1.821 179.347 177.584 -0.097 0.000 1.169 187 A CA 1.117 53.090 52.037 -0.106 0.000 0.635 187 A CB -0.896 17.974 19.000 -0.217 0.000 0.810 187 A HN 0.700 nan 8.150 nan 0.000 0.445 188 Y N -1.828 118.423 120.300 -0.082 0.000 2.207 188 Y HA -0.271 4.280 4.550 0.001 0.000 0.287 188 Y C 1.856 177.598 175.900 -0.263 0.000 1.156 188 Y CA 1.786 59.710 58.100 -0.294 0.000 1.182 188 Y CB -0.301 37.721 38.460 -0.731 0.000 0.979 188 Y HN 0.491 nan 8.280 nan 0.000 0.521 189 Y N -1.729 118.756 120.300 0.308 0.000 2.449 189 Y HA 0.205 4.755 4.550 0.001 0.000 0.254 189 Y C 0.406 176.465 175.900 0.266 0.000 1.140 189 Y CA -0.913 57.349 58.100 0.270 0.000 1.272 189 Y CB 0.181 38.754 38.460 0.189 0.000 1.114 189 Y HN -0.084 nan 8.280 nan 0.000 0.525 190 I N 1.513 122.237 120.570 0.256 0.000 2.588 190 I HA 0.289 4.459 4.170 0.001 0.000 0.283 190 I C 0.556 176.593 176.117 -0.134 0.000 1.119 190 I CA -0.378 60.958 61.300 0.060 0.000 1.419 190 I CB 0.370 38.346 38.000 -0.039 0.000 1.394 190 I HN 0.138 nan 8.210 nan 0.000 0.562 191 A N 8.655 131.268 122.820 -0.344 0.000 2.388 191 A HA 0.431 4.751 4.320 0.001 0.000 0.257 191 A C -1.728 175.385 177.584 -0.787 0.000 1.095 191 A CA -1.046 50.430 52.037 -0.935 0.000 0.791 191 A CB -0.290 18.353 19.000 -0.594 0.000 1.029 191 A HN 0.691 nan 8.150 nan 0.000 0.489 192 P HA -0.161 nan 4.420 nan 0.000 0.218 192 P C 0.665 177.680 177.300 -0.475 0.000 1.146 192 P CA 1.527 64.198 63.100 -0.715 0.000 0.813 192 P CB 0.198 31.285 31.700 -1.022 0.000 0.778 193 E N -0.895 119.027 120.200 -0.464 0.000 2.152 193 E HA -0.090 4.260 4.350 0.001 0.000 0.192 193 E C 1.919 178.446 176.600 -0.122 0.000 0.983 193 E CA 0.744 57.002 56.400 -0.237 0.000 0.818 193 E CB -1.144 28.458 29.700 -0.163 0.000 0.758 193 E HN 0.059 nan 8.360 nan 0.000 0.467 194 V N 1.142 120.927 119.914 -0.215 0.000 2.407 194 V HA -0.226 3.894 4.120 0.001 0.000 0.248 194 V C 2.109 178.115 176.094 -0.146 0.000 1.055 194 V CA 1.423 63.572 62.300 -0.251 0.000 1.049 194 V CB -0.528 31.015 31.823 -0.468 0.000 0.662 194 V HN 0.263 nan 8.190 nan 0.000 0.455 195 L N -0.516 120.606 121.223 -0.167 0.000 2.141 195 L HA -0.069 4.271 4.340 0.001 0.000 0.209 195 L C 2.486 179.311 176.870 -0.075 0.000 1.094 195 L CA 1.324 56.092 54.840 -0.119 0.000 0.763 195 L CB -0.537 41.438 42.059 -0.141 0.000 0.908 195 L HN 0.205 nan 8.230 nan 0.000 0.437 196 R N 0.655 121.109 120.500 -0.076 0.000 2.313 196 R HA 0.046 4.386 4.340 0.001 0.000 0.199 196 R C 0.951 177.245 176.300 -0.009 0.000 0.958 196 R CA 0.680 56.754 56.100 -0.042 0.000 1.047 196 R CB -0.158 30.111 30.300 -0.051 0.000 0.955 196 R HN 0.264 nan 8.270 nan 0.000 0.481 197 K N 0.067 120.481 120.400 0.023 0.000 3.117 197 K HA -0.221 4.099 4.320 0.001 0.000 0.269 197 K C -0.072 176.568 176.600 0.067 0.000 1.098 197 K CA 1.965 58.299 56.287 0.078 0.000 0.785 197 K CB -2.910 29.610 32.500 0.033 0.000 1.242 197 K HN 0.543 nan 8.250 nan 0.000 0.491 198 K N -0.465 119.987 120.400 0.086 0.000 2.896 198 K HA 0.620 4.941 4.320 0.001 0.000 0.228 198 K C -0.637 175.984 176.600 0.035 0.000 1.151 198 K CA -0.120 56.166 56.287 -0.002 0.000 1.035 198 K CB -0.056 32.426 32.500 -0.030 0.000 1.263 198 K HN 1.547 nan 8.250 nan 0.000 0.574 199 Y N -1.002 119.247 120.300 -0.084 0.000 2.602 199 Y HA 0.853 5.404 4.550 0.001 0.000 0.342 199 Y C -0.126 175.727 175.900 -0.078 0.000 1.029 199 Y CA -1.160 56.887 58.100 -0.089 0.000 1.080 199 Y CB 1.861 40.266 38.460 -0.091 0.000 1.284 199 Y HN 0.468 nan 8.280 nan 0.000 0.485 200 D N -0.903 119.523 120.400 0.044 0.000 3.224 200 D HA 0.116 4.756 4.640 0.001 0.000 0.268 200 D C 0.885 177.197 176.300 0.020 0.000 1.310 200 D CA -0.087 53.886 54.000 -0.044 0.000 1.035 200 D CB -0.335 40.413 40.800 -0.087 0.000 1.293 200 D HN 0.586 nan 8.370 nan 0.000 0.630 201 E N 0.303 120.428 120.200 -0.125 0.000 2.274 201 E HA -0.139 4.211 4.350 0.001 0.000 0.194 201 E C 1.095 177.655 176.600 -0.067 0.000 0.996 201 E CA 0.795 57.006 56.400 -0.315 0.000 0.840 201 E CB -0.232 28.960 29.700 -0.847 0.000 0.772 201 E HN 0.249 nan 8.360 nan 0.000 0.491 202 K N 1.048 121.459 120.400 0.018 0.000 2.280 202 K HA -0.072 4.249 4.320 0.001 0.000 0.202 202 K C 2.332 179.021 176.600 0.148 0.000 1.047 202 K CA 1.081 57.430 56.287 0.103 0.000 0.942 202 K CB -0.912 31.631 32.500 0.072 0.000 0.739 202 K HN 0.494 nan 8.250 nan 0.000 0.457 203 C N 0.514 119.888 119.300 0.123 0.000 2.419 203 C HA -0.022 4.439 4.460 0.001 0.000 0.281 203 C C 1.862 176.965 174.990 0.189 0.000 1.336 203 C CA 0.301 59.384 59.018 0.108 0.000 1.770 203 C CB -0.511 27.242 27.740 0.021 0.000 1.929 203 C HN 0.276 nan 8.230 nan 0.000 0.509 204 D N 1.367 121.903 120.400 0.225 0.000 2.149 204 D HA -0.049 4.592 4.640 0.001 0.000 0.201 204 D C 2.436 178.856 176.300 0.199 0.000 0.972 204 D CA 1.316 55.457 54.000 0.236 0.000 0.835 204 D CB -0.206 40.803 40.800 0.350 0.000 0.966 204 D HN 0.477 nan 8.370 nan 0.000 0.476 205 V N 0.909 120.956 119.914 0.222 0.000 2.343 205 V HA -0.192 3.928 4.120 0.001 0.000 0.247 205 V C 2.222 178.415 176.094 0.165 0.000 1.051 205 V CA 1.208 63.607 62.300 0.164 0.000 1.036 205 V CB -0.521 31.400 31.823 0.164 0.000 0.654 205 V HN 0.375 nan 8.190 nan 0.000 0.451 206 W N 1.373 122.697 121.300 0.040 0.000 2.333 206 W HA -0.231 4.429 4.660 0.000 0.000 0.316 206 W C 2.573 179.122 176.519 0.050 0.000 1.215 206 W CA 2.307 59.667 57.345 0.025 0.000 1.278 206 W CB -0.569 28.887 29.460 -0.006 0.000 1.154 206 W HN 0.339 nan 8.180 nan 0.000 0.486 207 S N 0.427 116.341 115.700 0.357 0.000 2.374 207 S HA -0.244 4.226 4.470 0.001 0.000 0.227 207 S C 1.877 176.553 174.600 0.128 0.000 1.037 207 S CA 1.802 60.166 58.200 0.274 0.000 1.024 207 S CB -1.022 62.305 63.200 0.212 0.000 0.861 207 S HN 0.345 nan 8.310 nan 0.000 0.456 208 C N 1.383 120.722 119.300 0.065 0.000 2.425 208 C HA 0.005 4.465 4.460 0.001 0.000 0.277 208 C C 2.927 177.898 174.990 -0.031 0.000 1.280 208 C CA 0.456 59.479 59.018 0.009 0.000 1.744 208 C CB -1.788 25.956 27.740 0.006 0.000 1.989 208 C HN 0.743 nan 8.230 nan 0.000 0.491 209 G N 0.299 109.043 108.800 -0.092 0.000 2.418 209 G HA2 -0.142 3.818 3.960 0.001 0.000 0.217 209 G HA3 -0.142 3.818 3.960 0.001 0.000 0.217 209 G C 1.664 176.442 174.900 -0.203 0.000 1.158 209 G CA 1.272 46.253 45.100 -0.198 0.000 0.771 209 G HN 0.398 nan 8.290 nan 0.000 0.545 210 V N 1.176 120.972 119.914 -0.198 0.000 2.343 210 V HA -0.154 3.967 4.120 0.001 0.000 0.247 210 V C 2.785 178.921 176.094 0.069 0.000 1.051 210 V CA 1.525 63.760 62.300 -0.108 0.000 1.036 210 V CB -0.403 31.438 31.823 0.029 0.000 0.654 210 V HN 0.390 nan 8.190 nan 0.000 0.451 211 I N -0.481 120.169 120.570 0.134 0.000 2.163 211 I HA -0.262 3.909 4.170 0.001 0.000 0.243 211 I C 2.424 178.549 176.117 0.013 0.000 1.085 211 I CA 1.478 62.844 61.300 0.111 0.000 1.347 211 I CB -0.419 37.601 38.000 0.033 0.000 1.044 211 I HN 0.315 nan 8.210 nan 0.000 0.408 212 L N 0.245 121.455 121.223 -0.022 0.000 2.012 212 L HA -0.281 4.059 4.340 0.001 0.000 0.210 212 L C 2.476 179.322 176.870 -0.040 0.000 1.073 212 L CA 1.902 56.700 54.840 -0.070 0.000 0.748 212 L CB -1.031 40.960 42.059 -0.114 0.000 0.891 212 L HN 0.235 nan 8.230 nan 0.000 0.431 213 Y N -0.094 120.150 120.300 -0.094 0.000 2.114 213 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 213 Y C 2.390 178.249 175.900 -0.068 0.000 1.165 213 Y CA 2.370 60.485 58.100 0.025 0.000 1.148 213 Y CB -0.194 38.199 38.460 -0.112 0.000 0.972 213 Y HN 0.237 nan 8.280 nan 0.000 0.504 214 I N -0.245 120.406 120.570 0.135 0.000 2.226 214 I HA -0.349 3.822 4.170 0.001 0.000 0.245 214 I C 2.225 178.295 176.117 -0.079 0.000 1.100 214 I CA 1.255 62.566 61.300 0.017 0.000 1.374 214 I CB -0.422 37.613 38.000 0.059 0.000 1.057 214 I HN 0.273 nan 8.210 nan 0.000 0.413 215 L N -0.017 121.144 121.223 -0.103 0.000 2.131 215 L HA -0.207 4.133 4.340 0.001 0.000 0.210 215 L C 2.384 179.189 176.870 -0.109 0.000 1.092 215 L CA 1.256 56.016 54.840 -0.132 0.000 0.759 215 L CB -0.433 41.442 42.059 -0.307 0.000 0.903 215 L HN 0.303 nan 8.230 nan 0.000 0.435 216 L N -0.965 120.078 121.223 -0.301 0.000 2.209 216 L HA -0.115 4.226 4.340 0.001 0.000 0.207 216 L C 2.404 178.829 176.870 -0.742 0.000 1.094 216 L CA 0.803 55.325 54.840 -0.529 0.000 0.790 216 L CB -0.189 41.420 42.059 -0.749 0.000 0.932 216 L HN 0.544 nan 8.230 nan 0.000 0.447 217 C N -3.758 115.069 119.300 -0.788 0.000 3.449 217 C HA 0.621 5.081 4.460 0.001 0.000 0.404 217 C C 1.621 176.362 174.990 -0.416 0.000 1.383 217 C CA 0.096 58.622 59.018 -0.820 0.000 1.936 217 C CB 0.446 27.383 27.740 -1.338 0.000 2.738 217 C HN 0.600 nan 8.230 nan 0.000 0.663 218 G N 0.472 109.099 108.800 -0.289 0.000 2.176 218 G HA2 -0.090 3.870 3.960 0.001 0.000 0.232 218 G HA3 -0.090 3.870 3.960 0.001 0.000 0.232 218 G C -0.296 174.646 174.900 0.069 0.000 0.986 218 G CA 0.607 45.673 45.100 -0.057 0.000 0.643 218 G HN 1.481 nan 8.290 nan 0.000 0.522 219 Y N -1.591 118.735 120.300 0.043 0.000 2.562 219 Y HA 0.815 5.365 4.550 0.001 0.000 0.345 219 Y C -2.793 173.193 175.900 0.144 0.000 1.045 219 Y CA -2.994 55.142 58.100 0.061 0.000 1.028 219 Y CB 0.920 39.428 38.460 0.080 0.000 1.297 219 Y HN 0.052 nan 8.280 nan 0.000 0.463 220 P HA 0.133 nan 4.420 nan 0.000 0.271 220 P C -2.239 174.967 177.300 -0.158 0.000 1.218 220 P CA -1.462 61.596 63.100 -0.071 0.000 0.780 220 P CB 1.348 32.906 31.700 -0.236 0.000 0.901 221 P HA 0.002 nan 4.420 nan 0.000 0.222 221 P C -0.240 176.432 177.300 -1.046 0.000 1.153 221 P CA 1.223 63.413 63.100 -1.516 0.000 0.798 221 P CB 0.078 30.338 31.700 -2.401 0.000 0.796 222 F N 0.029 119.915 119.950 -0.108 0.000 2.552 222 F HA 0.577 5.104 4.527 0.000 0.000 0.369 222 F C 1.129 177.021 175.800 0.153 0.000 1.112 222 F CA -0.978 57.046 58.000 0.041 0.000 1.129 222 F CB 1.018 40.056 39.000 0.064 0.000 1.360 222 F HN -0.169 nan 8.300 nan 0.000 0.473 223 G N 0.399 109.362 108.800 0.272 0.000 2.606 223 G HA2 0.783 4.744 3.960 0.001 0.000 0.262 223 G HA3 0.783 4.744 3.960 0.001 0.000 0.262 223 G C -0.211 174.821 174.900 0.219 0.000 1.394 223 G CA -0.619 44.673 45.100 0.321 0.000 1.044 223 G HN 1.020 nan 8.290 nan 0.000 0.553 224 G N -4.614 104.301 108.800 0.192 0.000 2.312 224 G HA2 0.508 4.469 3.960 0.001 0.000 0.347 224 G HA3 0.508 4.469 3.960 0.001 0.000 0.347 224 G C 0.295 175.252 174.900 0.096 0.000 1.564 224 G CA 0.744 45.907 45.100 0.105 0.000 0.981 224 G HN 1.180 nan 8.290 nan 0.000 0.678 225 Q N -1.219 118.619 119.800 0.063 0.000 2.123 225 Q HA 0.400 4.740 4.340 0.001 0.000 0.199 225 Q C 1.791 177.812 176.000 0.035 0.000 0.966 225 Q CA 2.666 58.503 55.803 0.057 0.000 0.845 225 Q CB -0.340 28.423 28.738 0.042 0.000 0.907 225 Q HN 2.279 nan 8.270 nan 0.000 0.439 226 T N -3.687 110.872 114.554 0.008 0.000 2.942 226 T HA 0.460 4.810 4.350 0.001 0.000 0.289 226 T C -0.154 174.511 174.700 -0.058 0.000 1.044 226 T CA -0.136 61.954 62.100 -0.016 0.000 1.023 226 T CB 1.596 70.457 68.868 -0.010 0.000 1.123 226 T HN 0.102 nan 8.240 nan 0.000 0.512 227 D N -0.015 120.339 120.400 -0.077 0.000 2.182 227 D HA -0.090 4.550 4.640 0.001 0.000 0.201 227 D C 1.954 178.202 176.300 -0.087 0.000 0.986 227 D CA 1.252 55.184 54.000 -0.115 0.000 0.847 227 D CB -0.116 40.627 40.800 -0.095 0.000 0.942 227 D HN 0.665 nan 8.370 nan 0.000 0.467 228 Q N 0.794 120.561 119.800 -0.055 0.000 2.084 228 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 228 Q C 1.799 177.778 176.000 -0.034 0.000 0.978 228 Q CA 1.707 57.485 55.803 -0.041 0.000 0.844 228 Q CB -0.115 28.606 28.738 -0.028 0.000 0.898 228 Q HN 0.549 nan 8.270 nan 0.000 0.426 229 E N -0.873 119.313 120.200 -0.024 0.000 2.285 229 E HA -0.099 4.252 4.350 0.001 0.000 0.194 229 E C 1.789 178.390 176.600 0.002 0.000 0.997 229 E CA 0.729 57.126 56.400 -0.005 0.000 0.845 229 E CB -0.231 29.475 29.700 0.009 0.000 0.782 229 E HN 0.439 nan 8.360 nan 0.000 0.491 230 I N 1.256 121.807 120.570 -0.032 0.000 2.233 230 I HA -0.229 3.942 4.170 0.001 0.000 0.243 230 I C 2.452 178.547 176.117 -0.036 0.000 1.093 230 I CA 0.954 62.232 61.300 -0.037 0.000 1.380 230 I CB -0.175 37.707 38.000 -0.197 0.000 1.067 230 I HN 0.108 nan 8.210 nan 0.000 0.413 231 L N 0.398 121.578 121.223 -0.071 0.000 2.191 231 L HA -0.183 4.158 4.340 0.001 0.000 0.212 231 L C 2.487 179.317 176.870 -0.066 0.000 1.103 231 L CA 0.967 55.758 54.840 -0.081 0.000 0.769 231 L CB -0.551 41.459 42.059 -0.082 0.000 0.908 231 L HN 0.180 nan 8.230 nan 0.000 0.438 232 K N 0.246 120.624 120.400 -0.037 0.000 2.155 232 K HA -0.062 4.259 4.320 0.001 0.000 0.203 232 K C 2.161 178.757 176.600 -0.006 0.000 1.052 232 K CA 1.077 57.351 56.287 -0.022 0.000 0.948 232 K CB -0.176 32.319 32.500 -0.009 0.000 0.728 232 K HN 0.327 nan 8.250 nan 0.000 0.448 233 R N 0.359 120.874 120.500 0.024 0.000 2.115 233 R HA -0.012 4.328 4.340 0.001 0.000 0.226 233 R C 2.285 178.565 176.300 -0.033 0.000 1.100 233 R CA 0.678 56.833 56.100 0.090 0.000 0.980 233 R CB -0.249 30.178 30.300 0.212 0.000 0.875 233 R HN -0.084 nan 8.270 nan 0.000 0.445 234 V N 1.248 121.044 119.914 -0.196 0.000 2.358 234 V HA -0.212 3.908 4.120 0.001 0.000 0.246 234 V C 2.421 178.370 176.094 -0.243 0.000 1.047 234 V CA 1.661 63.670 62.300 -0.485 0.000 1.035 234 V CB -0.425 31.200 31.823 -0.331 0.000 0.658 234 V HN 0.331 nan 8.190 nan 0.000 0.452 235 E N 0.909 121.044 120.200 -0.108 0.000 2.110 235 E HA -0.242 4.108 4.350 0.001 0.000 0.193 235 E C 2.382 179.023 176.600 0.067 0.000 0.988 235 E CA 1.942 58.346 56.400 0.007 0.000 0.804 235 E CB 0.007 29.694 29.700 -0.023 0.000 0.745 235 E HN 0.646 nan 8.360 nan 0.000 0.458 236 K N 0.091 120.494 120.400 0.004 0.000 2.097 236 K HA -0.048 4.272 4.320 0.001 0.000 0.205 236 K C 1.897 178.486 176.600 -0.017 0.000 1.050 236 K CA 1.730 57.999 56.287 -0.031 0.000 0.938 236 K CB -1.174 31.332 32.500 0.010 0.000 0.718 236 K HN 0.416 nan 8.250 nan 0.000 0.442 237 G N -0.863 108.020 108.800 0.137 0.000 2.179 237 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 237 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 237 G C 0.451 175.692 174.900 0.568 0.000 0.977 237 G CA 0.595 45.934 45.100 0.398 0.000 0.641 237 G HN 0.654 nan 8.290 nan 0.000 0.533 238 K N -0.121 120.515 120.400 0.393 0.000 2.276 238 K HA 0.672 4.993 4.320 0.001 0.000 0.283 238 K C -0.113 176.713 176.600 0.377 0.000 1.044 238 K CA 0.135 56.576 56.287 0.256 0.000 0.944 238 K CB 0.556 33.099 32.500 0.072 0.000 1.012 238 K HN 1.025 nan 8.250 nan 0.000 0.472 239 F N -1.609 118.311 119.950 -0.050 0.000 2.643 239 F HA 0.782 5.309 4.527 0.000 0.000 0.314 239 F C -0.264 175.301 175.800 -0.392 0.000 1.096 239 F CA -1.038 56.764 58.000 -0.330 0.000 0.953 239 F CB 1.437 39.997 39.000 -0.733 0.000 1.345 239 F HN 0.506 nan 8.300 nan 0.000 0.468 240 S N 0.314 115.845 115.700 -0.281 0.000 2.599 240 S HA 0.736 5.206 4.470 0.001 0.000 0.294 240 S C -1.505 172.826 174.600 -0.448 0.000 1.094 240 S CA -0.662 57.298 58.200 -0.400 0.000 0.931 240 S CB 1.603 64.711 63.200 -0.152 0.000 1.093 240 S HN 0.518 nan 8.310 nan 0.000 0.488 241 F N 2.500 122.260 119.950 -0.317 0.000 2.395 241 F HA 0.302 4.829 4.527 0.001 0.000 0.347 241 F C 0.249 175.986 175.800 -0.104 0.000 1.157 241 F CA -1.451 56.161 58.000 -0.647 0.000 1.272 241 F CB 0.000 38.608 39.000 -0.653 0.000 1.607 241 F HN 0.589 nan 8.300 nan 0.000 0.571 242 D N 1.962 122.527 120.400 0.275 0.000 2.264 242 D HA 0.277 4.918 4.640 0.001 0.000 0.249 242 D C -2.808 173.708 176.300 0.360 0.000 1.070 242 D CA -2.236 51.935 54.000 0.285 0.000 0.912 242 D CB 1.087 42.019 40.800 0.220 0.000 1.193 242 D HN 0.117 nan 8.370 nan 0.000 0.427 243 P HA 0.180 nan 4.420 nan 0.000 0.274 243 P C -1.898 175.487 177.300 0.143 0.000 1.237 243 P CA -1.064 62.141 63.100 0.175 0.000 0.793 243 P CB 0.145 31.913 31.700 0.114 0.000 0.977 244 P HA 0.106 nan 4.420 nan 0.000 0.261 244 P C 0.534 177.873 177.300 0.065 0.000 1.268 244 P CA 0.445 63.593 63.100 0.081 0.000 0.833 244 P CB 0.274 32.001 31.700 0.045 0.000 1.231 245 D N -0.664 119.788 120.400 0.087 0.000 2.183 245 D HA -0.103 4.537 4.640 0.001 0.000 0.203 245 D C 1.013 177.172 176.300 -0.235 0.000 0.969 245 D CA 1.119 55.081 54.000 -0.063 0.000 0.842 245 D CB -0.074 40.721 40.800 -0.008 0.000 0.957 245 D HN 0.341 nan 8.370 nan 0.000 0.484 246 W N 0.961 122.263 121.300 0.003 0.000 3.114 246 W HA 0.040 4.700 4.660 0.000 0.000 0.279 246 W C 2.227 178.714 176.519 -0.054 0.000 1.277 246 W CA 0.082 57.394 57.345 -0.056 0.000 1.630 246 W CB -0.051 29.417 29.460 0.013 0.000 1.087 246 W HN -0.171 nan 8.180 nan 0.000 0.637 247 T N 0.242 114.892 114.554 0.159 0.000 2.665 247 T HA -0.244 4.106 4.350 0.001 0.000 0.268 247 T C 1.597 176.331 174.700 0.057 0.000 1.035 247 T CA 1.344 63.504 62.100 0.100 0.000 1.151 247 T CB -0.182 68.731 68.868 0.073 0.000 0.862 247 T HN 0.046 nan 8.240 nan 0.000 0.438 248 Q N 0.491 120.303 119.800 0.020 0.000 2.392 248 Q HA 0.236 4.576 4.340 0.001 0.000 0.203 248 Q C 0.490 176.491 176.000 0.001 0.000 0.917 248 Q CA 0.016 55.825 55.803 0.009 0.000 0.939 248 Q CB -0.123 28.612 28.738 -0.006 0.000 1.063 248 Q HN 0.359 nan 8.270 nan 0.000 0.516 249 V N 2.930 122.827 119.914 -0.028 0.000 2.655 249 V HA -0.006 4.115 4.120 0.001 0.000 0.300 249 V C 0.913 177.021 176.094 0.024 0.000 1.044 249 V CA -0.148 62.123 62.300 -0.049 0.000 1.095 249 V CB 0.797 32.550 31.823 -0.117 0.000 0.952 249 V HN 0.306 nan 8.190 nan 0.000 0.485 250 S N 3.102 118.852 115.700 0.083 0.000 2.573 250 S HA 0.027 4.498 4.470 0.001 0.000 0.277 250 S C 0.761 175.408 174.600 0.078 0.000 1.346 250 S CA -0.347 57.951 58.200 0.164 0.000 1.034 250 S CB 0.624 64.068 63.200 0.406 0.000 0.879 250 S HN 0.713 nan 8.310 nan 0.000 0.528 251 D N 1.399 121.852 120.400 0.088 0.000 2.144 251 D HA -0.115 4.526 4.640 0.001 0.000 0.199 251 D C 2.064 178.395 176.300 0.052 0.000 0.984 251 D CA 1.505 55.529 54.000 0.039 0.000 0.834 251 D CB -0.216 40.618 40.800 0.057 0.000 0.955 251 D HN 0.877 nan 8.370 nan 0.000 0.465 252 E N 1.134 121.434 120.200 0.166 0.000 2.208 252 E HA -0.064 4.286 4.350 0.001 0.000 0.193 252 E C 1.972 178.637 176.600 0.109 0.000 0.988 252 E CA 0.739 57.299 56.400 0.268 0.000 0.828 252 E CB -0.340 29.612 29.700 0.419 0.000 0.763 252 E HN 0.190 nan 8.360 nan 0.000 0.478 253 A N 2.363 125.064 122.820 -0.198 0.000 1.873 253 A HA -0.165 4.155 4.320 0.001 0.000 0.215 253 A C 2.174 179.440 177.584 -0.530 0.000 1.186 253 A CA 1.587 53.108 52.037 -0.859 0.000 0.616 253 A CB -0.324 18.166 19.000 -0.850 0.000 0.823 253 A HN 0.177 nan 8.150 nan 0.000 0.442 254 K N -0.397 119.755 120.400 -0.414 0.000 2.097 254 K HA -0.160 4.160 4.320 0.001 0.000 0.205 254 K C 2.284 178.765 176.600 -0.198 0.000 1.050 254 K CA 1.499 57.419 56.287 -0.612 0.000 0.938 254 K CB -0.232 31.779 32.500 -0.815 0.000 0.718 254 K HN 0.582 nan 8.250 nan 0.000 0.442 255 Q N 0.649 120.398 119.800 -0.084 0.000 2.096 255 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 255 Q C 2.203 178.179 176.000 -0.039 0.000 0.982 255 Q CA 1.259 57.087 55.803 0.042 0.000 0.850 255 Q CB -0.162 28.675 28.738 0.164 0.000 0.901 255 Q HN 0.180 nan 8.270 nan 0.000 0.422 256 L N 0.004 121.076 121.223 -0.252 0.000 2.027 256 L HA -0.128 4.212 4.340 0.001 0.000 0.206 256 L C 2.119 178.843 176.870 -0.244 0.000 1.074 256 L CA 1.370 55.914 54.840 -0.492 0.000 0.745 256 L CB -0.539 41.111 42.059 -0.682 0.000 0.898 256 L HN -0.017 nan 8.230 nan 0.000 0.433 257 V N -0.027 119.773 119.914 -0.190 0.000 2.282 257 V HA -0.358 3.762 4.120 0.001 0.000 0.249 257 V C 2.665 178.770 176.094 0.019 0.000 1.057 257 V CA 2.152 64.404 62.300 -0.080 0.000 1.032 257 V CB -0.725 31.133 31.823 0.058 0.000 0.645 257 V HN 0.468 nan 8.190 nan 0.000 0.447 258 K N -0.460 120.058 120.400 0.197 0.000 2.063 258 K HA -0.157 4.163 4.320 0.001 0.000 0.208 258 K C 2.088 178.777 176.600 0.149 0.000 1.048 258 K CA 1.512 57.966 56.287 0.279 0.000 0.928 258 K CB -0.312 32.339 32.500 0.252 0.000 0.713 258 K HN 0.384 nan 8.250 nan 0.000 0.442 259 L N 0.204 121.468 121.223 0.069 0.000 2.093 259 L HA -0.134 4.206 4.340 0.001 0.000 0.208 259 L C 2.407 179.306 176.870 0.048 0.000 1.085 259 L CA 1.050 55.929 54.840 0.065 0.000 0.755 259 L CB -0.245 41.840 42.059 0.042 0.000 0.904 259 L HN 0.220 nan 8.230 nan 0.000 0.435 260 M N -0.916 118.670 119.600 -0.023 0.000 2.349 260 M HA -0.078 4.403 4.480 0.001 0.000 0.266 260 M C 1.253 177.490 176.300 -0.105 0.000 1.076 260 M CA 1.263 56.537 55.300 -0.043 0.000 1.126 260 M CB 0.083 32.622 32.600 -0.102 0.000 1.392 260 M HN 0.178 nan 8.290 nan 0.000 0.440 261 L N -0.087 121.012 121.223 -0.205 0.000 2.848 261 L HA 0.175 4.515 4.340 0.001 0.000 0.240 261 L C 0.745 177.700 176.870 0.142 0.000 1.232 261 L CA -0.352 54.214 54.840 -0.457 0.000 1.031 261 L CB -0.250 41.257 42.059 -0.919 0.000 1.338 261 L HN 0.044 nan 8.230 nan 0.000 0.509 262 T N -1.662 113.055 114.554 0.271 0.000 2.851 262 T HA 0.008 4.358 4.350 0.001 0.000 0.298 262 T C 0.948 175.942 174.700 0.491 0.000 0.977 262 T CA 0.141 62.456 62.100 0.358 0.000 1.126 262 T CB 0.781 69.789 68.868 0.234 0.000 0.916 262 T HN 0.217 nan 8.240 nan 0.000 0.529 263 Y N 3.556 124.064 120.300 0.347 0.000 2.114 263 Y HA 0.013 4.563 4.550 0.000 0.000 0.284 263 Y C 1.397 177.362 175.900 0.108 0.000 1.143 263 Y CA 1.455 59.699 58.100 0.240 0.000 1.135 263 Y CB 0.059 38.606 38.460 0.145 0.000 0.980 263 Y HN 0.702 nan 8.280 nan 0.000 0.499 264 E N 1.565 121.913 120.200 0.247 0.000 2.328 264 E HA -0.039 4.311 4.350 0.001 0.000 0.265 264 E C -1.876 174.772 176.600 0.081 0.000 1.057 264 E CA -1.156 55.322 56.400 0.129 0.000 0.916 264 E CB 0.674 30.453 29.700 0.131 0.000 0.993 264 E HN 0.302 nan 8.360 nan 0.000 0.446 265 P HA -0.083 nan 4.420 nan 0.000 0.222 265 P C 0.835 178.163 177.300 0.045 0.000 1.153 265 P CA 0.808 63.924 63.100 0.027 0.000 0.798 265 P CB 0.398 32.086 31.700 -0.020 0.000 0.796 266 S N -0.456 115.267 115.700 0.038 0.000 2.402 266 S HA -0.107 4.363 4.470 0.001 0.000 0.229 266 S C 2.141 176.773 174.600 0.054 0.000 1.021 266 S CA 1.754 59.977 58.200 0.037 0.000 0.974 266 S CB -0.888 62.330 63.200 0.028 0.000 0.800 266 S HN 0.287 nan 8.310 nan 0.000 0.484 267 K N 1.322 121.765 120.400 0.071 0.000 2.400 267 K HA 0.218 4.539 4.320 0.001 0.000 0.194 267 K C 0.947 177.606 176.600 0.098 0.000 1.033 267 K CA 0.086 56.423 56.287 0.082 0.000 1.021 267 K CB -0.278 32.277 32.500 0.092 0.000 0.808 267 K HN 0.314 nan 8.250 nan 0.000 0.505 268 R N 1.146 121.711 120.500 0.107 0.000 2.442 268 R HA 0.262 4.603 4.340 0.001 0.000 0.291 268 R C 0.340 176.703 176.300 0.106 0.000 1.069 268 R CA -0.244 55.931 56.100 0.125 0.000 1.022 268 R CB -0.013 30.377 30.300 0.150 0.000 0.976 268 R HN 0.550 nan 8.270 nan 0.000 0.443 269 I N 1.443 122.076 120.570 0.105 0.000 2.813 269 I HA 0.102 4.272 4.170 0.001 0.000 0.287 269 I C 0.504 176.683 176.117 0.103 0.000 1.196 269 I CA -0.451 60.909 61.300 0.099 0.000 1.421 269 I CB 0.952 39.013 38.000 0.101 0.000 1.365 269 I HN 0.586 nan 8.210 nan 0.000 0.591 270 S N 4.022 119.782 115.700 0.100 0.000 2.634 270 S HA 0.469 4.940 4.470 0.001 0.000 0.261 270 S C 1.230 175.896 174.600 0.110 0.000 1.271 270 S CA -0.285 57.984 58.200 0.115 0.000 0.985 270 S CB 1.380 64.641 63.200 0.101 0.000 0.968 270 S HN 0.948 nan 8.310 nan 0.000 0.568 271 A N 0.114 123.005 122.820 0.119 0.000 1.933 271 A HA -0.089 4.231 4.320 0.001 0.000 0.218 271 A C 2.141 179.750 177.584 0.042 0.000 1.175 271 A CA 1.712 53.776 52.037 0.045 0.000 0.628 271 A CB -1.148 17.802 19.000 -0.083 0.000 0.814 271 A HN 0.985 nan 8.150 nan 0.000 0.444 272 E N -0.320 119.912 120.200 0.054 0.000 2.072 272 E HA -0.187 4.164 4.350 0.001 0.000 0.191 272 E C 1.936 178.579 176.600 0.073 0.000 0.985 272 E CA 1.158 57.590 56.400 0.053 0.000 0.801 272 E CB -0.094 29.634 29.700 0.046 0.000 0.750 272 E HN 0.738 nan 8.360 nan 0.000 0.452 273 E N -0.038 120.213 120.200 0.084 0.000 2.077 273 E HA -0.203 4.147 4.350 0.001 0.000 0.193 273 E C 2.003 178.689 176.600 0.143 0.000 0.989 273 E CA 0.893 57.356 56.400 0.106 0.000 0.800 273 E CB -0.108 29.655 29.700 0.105 0.000 0.746 273 E HN 0.314 nan 8.360 nan 0.000 0.452 274 A N 1.127 124.021 122.820 0.122 0.000 1.902 274 A HA -0.167 4.154 4.320 0.001 0.000 0.217 274 A C 2.150 179.830 177.584 0.159 0.000 1.181 274 A CA 1.012 53.126 52.037 0.127 0.000 0.623 274 A CB -0.496 18.548 19.000 0.073 0.000 0.818 274 A HN 0.239 nan 8.150 nan 0.000 0.443 275 L N 0.078 121.370 121.223 0.116 0.000 2.083 275 L HA -0.086 4.254 4.340 0.001 0.000 0.209 275 L C 1.254 178.195 176.870 0.117 0.000 1.083 275 L CA 2.177 57.080 54.840 0.105 0.000 0.752 275 L CB -0.645 41.455 42.059 0.068 0.000 0.899 275 L HN 0.330 nan 8.230 nan 0.000 0.433 276 N N -1.524 117.248 118.700 0.121 0.000 2.398 276 N HA -0.049 4.692 4.740 0.001 0.000 0.188 276 N C 0.124 175.711 175.510 0.129 0.000 1.122 276 N CA 0.102 53.213 53.050 0.102 0.000 0.866 276 N CB -0.361 38.171 38.487 0.075 0.000 0.970 276 N HN 0.417 nan 8.380 nan 0.000 0.462 277 H N 1.090 120.221 119.070 0.102 0.000 2.897 277 H HA 0.009 4.566 4.556 0.001 0.000 0.347 277 H C -1.466 173.949 175.328 0.146 0.000 1.068 277 H CA -0.968 55.158 56.048 0.131 0.000 1.426 277 H CB 1.229 31.093 29.762 0.170 0.000 1.410 277 H HN -0.019 nan 8.280 nan 0.000 0.597 278 P HA -0.227 nan 4.420 nan 0.000 0.220 278 P C 1.362 178.759 177.300 0.162 0.000 1.155 278 P CA 1.702 64.739 63.100 -0.105 0.000 0.880 278 P CB -0.231 31.330 31.700 -0.231 0.000 0.790 279 W N -0.047 121.421 121.300 0.280 0.000 2.381 279 W HA -0.144 4.516 4.660 0.001 0.000 0.301 279 W C 1.924 178.632 176.519 0.316 0.000 1.205 279 W CA 1.216 58.777 57.345 0.359 0.000 1.285 279 W CB -0.603 29.081 29.460 0.373 0.000 1.133 279 W HN -0.222 nan 8.180 nan 0.000 0.521 280 I N -0.029 120.687 120.570 0.244 0.000 2.163 280 I HA -0.253 3.917 4.170 0.001 0.000 0.240 280 I C 2.250 178.336 176.117 -0.053 0.000 1.081 280 I CA 1.315 62.609 61.300 -0.010 0.000 1.353 280 I CB -1.736 36.344 38.000 0.133 0.000 1.054 280 I HN -0.146 nan 8.210 nan 0.000 0.407 281 V N 1.323 121.246 119.914 0.014 0.000 2.332 281 V HA -0.312 3.808 4.120 0.001 0.000 0.248 281 V C 2.650 178.698 176.094 -0.077 0.000 1.055 281 V CA 2.020 64.306 62.300 -0.024 0.000 1.038 281 V CB -0.790 31.028 31.823 -0.009 0.000 0.651 281 V HN 0.435 nan 8.190 nan 0.000 0.450 282 K N -0.325 120.014 120.400 -0.101 0.000 1.973 282 K HA -0.182 4.138 4.320 0.001 0.000 0.212 282 K C 2.012 178.417 176.600 -0.325 0.000 1.047 282 K CA 2.127 58.278 56.287 -0.226 0.000 0.937 282 K CB -0.315 32.029 32.500 -0.261 0.000 0.721 282 K HN 0.383 nan 8.250 nan 0.000 0.440 283 F N 0.306 120.064 119.950 -0.320 0.000 2.661 283 F HA -0.055 4.472 4.527 0.001 0.000 0.298 283 F C 2.039 177.686 175.800 -0.254 0.000 1.137 283 F CA 0.324 58.124 58.000 -0.334 0.000 1.454 283 F CB 0.129 38.790 39.000 -0.565 0.000 1.103 283 F HN 0.169 nan 8.300 nan 0.000 0.577 284 C N -0.870 118.378 119.300 -0.085 0.000 2.799 284 C HA 0.064 4.524 4.460 0.001 0.000 0.267 284 C C 2.187 177.142 174.990 -0.060 0.000 1.257 284 C CA 0.679 59.656 59.018 -0.068 0.000 1.702 284 C CB -1.331 26.368 27.740 -0.069 0.000 1.934 284 C HN 0.426 nan 8.230 nan 0.000 0.594 285 S N -0.301 115.351 115.700 -0.079 0.000 2.582 285 S HA 0.411 4.881 4.470 0.001 0.000 0.234 285 S C 0.653 175.203 174.600 -0.083 0.000 0.961 285 S CA 1.018 59.175 58.200 -0.072 0.000 0.953 285 S CB -0.500 62.656 63.200 -0.072 0.000 0.800 285 S HN 1.018 nan 8.310 nan 0.000 0.471 286 Q N -0.408 119.340 119.800 -0.087 0.000 2.419 286 Q HA -0.116 4.225 4.340 0.001 0.000 0.316 286 Q C -0.311 175.606 176.000 -0.137 0.000 1.434 286 Q CA 1.336 57.090 55.803 -0.082 0.000 0.780 286 Q CB -2.793 25.913 28.738 -0.053 0.000 1.083 286 Q HN 0.821 nan 8.270 nan 0.000 0.357 287 K N 0.000 120.250 120.400 -0.250 0.000 2.780 287 K HA 0.000 4.320 4.320 0.001 0.000 0.191 287 K CA 0.000 56.058 56.287 -0.381 0.000 0.838 287 K CB 0.000 32.254 32.500 -0.411 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543