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 2yyz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSIRVVNLKK YFGKVKAVDG VSFEVKDGEF VALLGPSGCG KTTTLLMLAG DATA SEQUENCE IYKPTSGEIY FDDVLVNDIP PKYREVGMVF QNYALYPHMT VFENIAFPLR DATA SEQUENCE ARRISKDEVE KRVVEIARKL LIDNLLDRKP TQLSGGQQQR VALARALVKQ DATA SEQUENCE PKVLLFDEPL SNLDANLRMI MRAEIKHLQQ ELGITSVYVT HDQAEAMTMA DATA SEQUENCE SRIAVFNQGK LVQYGTPDEV YDSPKNMFVA SFIGNPPTNF LRDFSVSVEN DATA SEQUENCE KQTILKRDDV IIKLPEPVDV KLKEVVVGIR PEHCRISRER VENSIPGVVY DATA SEQUENCE VVEPLGRDII VNVKTEKGEI IKVFGDTGKA PQPGENVFLV PDLRKIHLFN DATA SEQUENCE PETEETIL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.246 177.300 -0.091 0.000 1.155 2 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 2 P CB 0.000 31.662 31.700 -0.064 0.000 0.726 3 S N 0.461 116.140 115.700 -0.034 0.000 2.576 3 S HA 0.574 5.252 4.470 0.346 0.000 0.272 3 S C 0.274 174.835 174.600 -0.064 0.000 1.352 3 S CA -0.417 57.771 58.200 -0.021 0.000 1.021 3 S CB 0.208 63.422 63.200 0.024 0.000 0.887 3 S HN 0.410 nan 8.310 nan 0.000 0.542 4 I N 1.159 121.709 120.570 -0.034 0.000 2.499 4 I HA 0.470 4.847 4.170 0.346 0.000 0.288 4 I C -0.009 176.128 176.117 0.033 0.000 1.048 4 I CA -0.495 60.796 61.300 -0.014 0.000 1.062 4 I CB 1.937 39.880 38.000 -0.095 0.000 1.238 4 I HN 0.682 nan 8.210 nan 0.000 0.426 5 R N 6.296 126.849 120.500 0.088 0.000 2.480 5 R HA 0.750 5.298 4.340 0.346 0.000 0.306 5 R C -1.409 174.889 176.300 -0.004 0.000 0.958 5 R CA -0.566 55.549 56.100 0.025 0.000 0.861 5 R CB 2.022 32.365 30.300 0.073 0.000 1.171 5 R HN 0.531 nan 8.270 nan 0.000 0.445 6 V N 2.178 121.922 119.914 -0.282 0.000 2.581 6 V HA 0.777 5.104 4.120 0.346 0.000 0.303 6 V C -1.103 174.904 176.094 -0.145 0.000 1.041 6 V CA -0.481 61.663 62.300 -0.260 0.000 0.907 6 V CB 2.000 33.540 31.823 -0.471 0.000 0.994 6 V HN 0.487 nan 8.190 nan 0.000 0.442 7 V N 4.320 124.206 119.914 -0.046 0.000 2.524 7 V HA 0.484 4.811 4.120 0.346 0.000 0.297 7 V C 0.214 176.300 176.094 -0.013 0.000 1.035 7 V CA -0.570 61.733 62.300 0.004 0.000 0.867 7 V CB 0.877 32.757 31.823 0.094 0.000 1.004 7 V HN 1.108 nan 8.190 nan 0.000 0.426 8 N N 2.556 121.250 118.700 -0.010 0.000 2.716 8 N HA -0.201 4.747 4.740 0.346 0.000 0.250 8 N C -0.162 175.327 175.510 -0.035 0.000 1.033 8 N CA 0.237 53.278 53.050 -0.015 0.000 0.727 8 N CB -0.623 37.855 38.487 -0.015 0.000 0.950 8 N HN 0.581 nan 8.380 nan 0.000 0.541 9 L N 0.369 121.576 121.223 -0.027 0.000 2.410 9 L HA 0.196 4.744 4.340 0.346 0.000 0.273 9 L C 0.400 177.243 176.870 -0.044 0.000 1.152 9 L CA 0.666 55.481 54.840 -0.041 0.000 0.855 9 L CB 0.550 42.602 42.059 -0.012 0.000 1.129 9 L HN 0.193 nan 8.230 nan 0.000 0.463 10 K N 3.731 124.055 120.400 -0.126 0.000 2.426 10 K HA 0.519 5.047 4.320 0.346 0.000 0.251 10 K C -1.311 175.122 176.600 -0.278 0.000 0.941 10 K CA -1.029 55.133 56.287 -0.207 0.000 0.808 10 K CB 2.494 34.743 32.500 -0.418 0.000 1.265 10 K HN 0.126 nan 8.250 nan 0.000 0.432 11 K N 2.217 122.456 120.400 -0.268 0.000 2.652 11 K HA 0.306 4.834 4.320 0.346 0.000 0.249 11 K C -1.961 174.427 176.600 -0.353 0.000 0.986 11 K CA -0.475 55.565 56.287 -0.412 0.000 0.867 11 K CB 0.597 32.826 32.500 -0.451 0.000 1.201 11 K HN 0.355 nan 8.250 nan 0.000 0.450 12 Y N 3.498 123.468 120.300 -0.551 0.000 2.361 12 Y HA 0.472 5.204 4.550 0.304 0.000 0.332 12 Y C -0.304 175.179 175.900 -0.695 0.000 1.101 12 Y CA -1.259 56.555 58.100 -0.477 0.000 1.137 12 Y CB 0.983 39.305 38.460 -0.230 0.000 1.207 12 Y HN 0.376 nan 8.280 nan 0.000 0.463 13 F N 1.546 121.524 119.950 0.048 0.000 2.359 13 F HA 0.500 5.236 4.527 0.349 0.000 0.370 13 F C 1.032 176.830 175.800 -0.003 0.000 1.077 13 F CA -0.315 57.681 58.000 -0.006 0.000 1.136 13 F CB 0.770 39.748 39.000 -0.036 0.000 1.387 13 F HN 0.772 nan 8.300 nan 0.000 0.468 14 G N 3.370 112.252 108.800 0.136 0.000 2.629 14 G HA2 -0.478 3.690 3.960 0.346 0.000 0.313 14 G HA3 -0.478 3.690 3.960 0.346 0.000 0.313 14 G C 1.170 176.074 174.900 0.006 0.000 1.217 14 G CA 0.894 46.035 45.100 0.069 0.000 0.994 14 G HN 0.684 nan 8.290 nan 0.000 0.549 15 K N 0.106 120.495 120.400 -0.018 0.000 2.366 15 K HA 0.409 4.937 4.320 0.346 0.000 0.198 15 K C 0.947 177.465 176.600 -0.137 0.000 1.044 15 K CA 1.048 57.283 56.287 -0.086 0.000 0.973 15 K CB -0.053 32.413 32.500 -0.055 0.000 0.767 15 K HN 0.494 nan 8.250 nan 0.000 0.475 16 V N 2.852 122.731 119.914 -0.058 0.000 2.405 16 V HA 0.075 4.403 4.120 0.346 0.000 0.264 16 V C 0.001 176.025 176.094 -0.117 0.000 1.048 16 V CA -0.388 61.892 62.300 -0.034 0.000 0.966 16 V CB 0.588 32.475 31.823 0.106 0.000 1.015 16 V HN 0.227 nan 8.190 nan 0.000 0.477 17 K N 4.235 124.503 120.400 -0.220 0.000 2.307 17 K HA 0.389 4.916 4.320 0.346 0.000 0.240 17 K C 1.336 177.939 176.600 0.004 0.000 1.214 17 K CA 0.105 56.236 56.287 -0.261 0.000 1.149 17 K CB 0.548 32.806 32.500 -0.404 0.000 1.668 17 K HN 0.814 nan 8.250 nan 0.000 0.314 18 A N 1.454 124.308 122.820 0.057 0.000 1.877 18 A HA -0.058 4.470 4.320 0.346 0.000 0.216 18 A C 0.888 178.536 177.584 0.106 0.000 1.186 18 A CA 1.051 53.153 52.037 0.108 0.000 0.620 18 A CB 0.268 19.393 19.000 0.209 0.000 0.822 18 A HN 0.298 nan 8.150 nan 0.000 0.443 19 V N 0.668 120.639 119.914 0.095 0.000 2.407 19 V HA 0.356 4.684 4.120 0.346 0.000 0.291 19 V C -1.052 175.135 176.094 0.155 0.000 1.018 19 V CA -0.390 61.989 62.300 0.131 0.000 0.842 19 V CB 1.484 33.369 31.823 0.104 0.000 0.996 19 V HN 0.396 nan 8.190 nan 0.000 0.426 20 D N 3.968 124.465 120.400 0.163 0.000 3.068 20 D HA 0.473 5.320 4.640 0.346 0.000 0.327 20 D C 0.576 176.937 176.300 0.102 0.000 1.361 20 D CA 0.506 54.617 54.000 0.186 0.000 0.877 20 D CB 0.216 41.110 40.800 0.157 0.000 1.088 20 D HN 0.945 nan 8.370 nan 0.000 0.489 21 G N 0.738 109.577 108.800 0.064 0.000 2.858 21 G HA2 0.042 4.209 3.960 0.346 0.000 0.272 21 G HA3 0.042 4.209 3.960 0.346 0.000 0.272 21 G C -0.339 174.584 174.900 0.039 0.000 1.003 21 G CA -0.245 44.874 45.100 0.032 0.000 1.241 21 G HN 0.764 nan 8.290 nan 0.000 0.569 22 V N -1.372 118.576 119.914 0.058 0.000 2.735 22 V HA 0.988 5.315 4.120 0.346 0.000 0.310 22 V C 0.084 176.218 176.094 0.068 0.000 1.061 22 V CA -0.675 61.671 62.300 0.077 0.000 0.913 22 V CB 2.312 34.237 31.823 0.170 0.000 1.005 22 V HN 1.088 nan 8.190 nan 0.000 0.428 23 S N 4.783 120.527 115.700 0.073 0.000 2.594 23 S HA 0.955 5.632 4.470 0.346 0.000 0.296 23 S C -0.895 173.764 174.600 0.098 0.000 1.124 23 S CA -0.491 57.723 58.200 0.024 0.000 1.011 23 S CB 1.201 64.414 63.200 0.021 0.000 1.016 23 S HN 1.354 nan 8.310 nan 0.000 0.485 24 F N 0.294 120.177 119.950 -0.112 0.000 2.741 24 F HA 0.839 5.546 4.527 0.300 0.000 0.311 24 F C -1.469 174.290 175.800 -0.068 0.000 1.149 24 F CA -1.259 56.605 58.000 -0.226 0.000 0.930 24 F CB 0.891 39.447 39.000 -0.740 0.000 1.312 24 F HN 0.411 nan 8.300 nan 0.000 0.450 25 E N 0.433 120.765 120.200 0.220 0.000 2.288 25 E HA 0.731 5.289 4.350 0.346 0.000 0.268 25 E C -1.885 174.944 176.600 0.382 0.000 0.885 25 E CA -1.145 55.371 56.400 0.193 0.000 0.767 25 E CB 2.329 32.115 29.700 0.144 0.000 1.220 25 E HN 0.609 nan 8.360 nan 0.000 0.427 26 V N 2.050 122.123 119.914 0.266 0.000 2.448 26 V HA 0.412 4.740 4.120 0.346 0.000 0.295 26 V C -0.251 175.930 176.094 0.146 0.000 1.025 26 V CA -1.125 61.333 62.300 0.263 0.000 0.859 26 V CB 1.483 33.450 31.823 0.241 0.000 0.988 26 V HN 0.552 nan 8.190 nan 0.000 0.431 27 K N 2.178 122.658 120.400 0.134 0.000 2.258 27 K HA 0.208 4.735 4.320 0.346 0.000 0.264 27 K C -0.022 176.610 176.600 0.054 0.000 1.007 27 K CA -0.213 56.123 56.287 0.082 0.000 0.941 27 K CB 0.217 32.762 32.500 0.076 0.000 0.966 27 K HN 0.757 nan 8.250 nan 0.000 0.480 28 D N 0.749 121.168 120.400 0.032 0.000 2.450 28 D HA 0.163 5.011 4.640 0.346 0.000 0.247 28 D C 0.959 177.277 176.300 0.029 0.000 1.162 28 D CA 1.775 55.784 54.000 0.014 0.000 0.879 28 D CB 0.246 41.053 40.800 0.012 0.000 1.163 28 D HN 0.598 nan 8.370 nan 0.000 0.472 29 G N 3.253 112.069 108.800 0.028 0.000 2.199 29 G HA2 -0.297 3.871 3.960 0.346 0.000 0.254 29 G HA3 -0.297 3.871 3.960 0.346 0.000 0.254 29 G C 0.443 175.388 174.900 0.076 0.000 0.982 29 G CA 0.342 45.470 45.100 0.047 0.000 0.632 29 G HN 0.644 nan 8.290 nan 0.000 0.529 30 E N -0.426 119.825 120.200 0.085 0.000 2.390 30 E HA 0.525 5.083 4.350 0.346 0.000 0.261 30 E C -0.672 176.035 176.600 0.178 0.000 1.076 30 E CA -0.875 55.602 56.400 0.127 0.000 0.905 30 E CB 0.352 30.130 29.700 0.129 0.000 0.984 30 E HN 0.249 nan 8.360 nan 0.000 0.427 31 F N 4.610 124.582 119.950 0.037 0.000 2.388 31 F HA 0.402 5.135 4.527 0.344 0.000 0.358 31 F C -1.226 174.600 175.800 0.045 0.000 1.122 31 F CA -0.817 57.202 58.000 0.031 0.000 1.056 31 F CB 0.895 39.868 39.000 -0.045 0.000 1.155 31 F HN 0.133 nan 8.300 nan 0.000 0.461 32 V N 5.840 125.985 119.914 0.384 0.000 2.540 32 V HA 0.678 5.006 4.120 0.346 0.000 0.302 32 V C -0.272 176.034 176.094 0.353 0.000 1.035 32 V CA -0.751 61.766 62.300 0.360 0.000 0.873 32 V CB 1.623 33.642 31.823 0.325 0.000 0.992 32 V HN 0.876 nan 8.190 nan 0.000 0.428 33 A N 5.874 128.900 122.820 0.343 0.000 2.301 33 A HA 0.838 5.365 4.320 0.346 0.000 0.312 33 A C -0.671 177.065 177.584 0.252 0.000 1.182 33 A CA -0.502 51.732 52.037 0.328 0.000 0.826 33 A CB 0.525 19.686 19.000 0.269 0.000 1.134 33 A HN 0.807 nan 8.150 nan 0.000 0.501 34 L N 3.130 124.492 121.223 0.230 0.000 2.262 34 L HA 0.494 5.042 4.340 0.346 0.000 0.288 34 L C -0.663 176.328 176.870 0.202 0.000 1.035 34 L CA -0.494 54.462 54.840 0.193 0.000 0.820 34 L CB 0.871 42.933 42.059 0.005 0.000 1.204 34 L HN 0.659 nan 8.230 nan 0.000 0.424 35 L N 3.273 124.674 121.223 0.298 0.000 2.365 35 L HA 1.032 5.579 4.340 0.346 0.000 0.273 35 L C -0.137 176.891 176.870 0.262 0.000 1.000 35 L CA 0.213 55.228 54.840 0.292 0.000 0.819 35 L CB 2.003 44.251 42.059 0.315 0.000 1.284 35 L HN 0.612 nan 8.230 nan 0.000 0.418 36 G N 3.456 112.382 108.800 0.210 0.000 2.316 36 G HA2 0.358 4.526 3.960 0.346 0.000 0.296 36 G HA3 0.358 4.526 3.960 0.346 0.000 0.296 36 G C -3.401 171.560 174.900 0.102 0.000 1.399 36 G CA -0.627 44.425 45.100 -0.080 0.000 0.833 36 G HN 0.512 nan 8.290 nan 0.000 0.565 37 P HA 0.334 nan 4.420 nan 0.000 0.273 37 P C 0.443 177.840 177.300 0.161 0.000 1.250 37 P CA -0.090 63.167 63.100 0.263 0.000 0.793 37 P CB 0.931 32.784 31.700 0.255 0.000 1.011 38 S N -0.545 115.235 115.700 0.133 0.000 2.552 38 S HA 0.302 4.980 4.470 0.346 0.000 0.289 38 S C 1.393 176.027 174.600 0.057 0.000 1.304 38 S CA 1.121 59.365 58.200 0.074 0.000 1.063 38 S CB -1.530 61.690 63.200 0.034 0.000 0.848 38 S HN 0.902 nan 8.310 nan 0.000 0.499 39 G N 2.408 111.235 108.800 0.046 0.000 2.176 39 G HA2 -0.313 3.854 3.960 0.346 0.000 0.253 39 G HA3 -0.313 3.854 3.960 0.346 0.000 0.253 39 G C 1.073 175.995 174.900 0.037 0.000 0.979 39 G CA 0.569 45.692 45.100 0.039 0.000 0.641 39 G HN 1.655 nan 8.290 nan 0.000 0.530 40 C N -0.575 118.746 119.300 0.036 0.000 2.514 40 C HA 0.571 5.239 4.460 0.346 0.000 0.271 40 C C 2.457 177.488 174.990 0.068 0.000 1.399 40 C CA 1.213 60.259 59.018 0.046 0.000 1.765 40 C CB -0.695 27.082 27.740 0.062 0.000 1.893 40 C HN 2.389 nan 8.230 nan 0.000 0.531 41 G N 1.660 110.464 108.800 0.007 0.000 2.179 41 G HA2 -0.306 3.862 3.960 0.346 0.000 0.220 41 G HA3 -0.306 3.862 3.960 0.346 0.000 0.220 41 G C 0.934 175.690 174.900 -0.239 0.000 0.990 41 G CA 0.594 45.688 45.100 -0.010 0.000 0.646 41 G HN 0.768 nan 8.290 nan 0.000 0.517 42 K N -0.132 119.987 120.400 -0.469 0.000 2.063 42 K HA -0.102 4.426 4.320 0.346 0.000 0.208 42 K C 2.078 178.528 176.600 -0.250 0.000 1.048 42 K CA 2.125 58.013 56.287 -0.666 0.000 0.928 42 K CB -0.779 31.433 32.500 -0.480 0.000 0.713 42 K HN 0.277 nan 8.250 nan 0.000 0.442 43 T N 0.979 115.484 114.554 -0.083 0.000 2.777 43 T HA -0.085 4.473 4.350 0.346 0.000 0.266 43 T C 1.940 176.700 174.700 0.099 0.000 1.040 43 T CA 1.833 63.946 62.100 0.021 0.000 1.141 43 T CB -0.485 68.418 68.868 0.059 0.000 0.868 43 T HN 0.386 nan 8.240 nan 0.000 0.444 44 T N 1.988 116.632 114.554 0.150 0.000 2.759 44 T HA -0.120 4.437 4.350 0.346 0.000 0.269 44 T C 2.248 177.077 174.700 0.216 0.000 1.042 44 T CA 1.600 63.874 62.100 0.290 0.000 1.140 44 T CB -0.651 68.385 68.868 0.280 0.000 0.864 44 T HN 0.413 nan 8.240 nan 0.000 0.455 45 T N 2.155 116.766 114.554 0.096 0.000 2.708 45 T HA -0.024 4.534 4.350 0.346 0.000 0.266 45 T C 1.892 176.679 174.700 0.146 0.000 1.037 45 T CA 0.839 63.013 62.100 0.123 0.000 1.146 45 T CB -0.471 68.453 68.868 0.093 0.000 0.865 45 T HN 0.133 nan 8.240 nan 0.000 0.435 46 L N 0.796 122.077 121.223 0.097 0.000 2.042 46 L HA 0.021 4.569 4.340 0.346 0.000 0.210 46 L C 2.145 179.076 176.870 0.103 0.000 1.076 46 L CA 1.553 56.451 54.840 0.097 0.000 0.749 46 L CB -0.512 41.574 42.059 0.044 0.000 0.893 46 L HN 0.248 nan 8.230 nan 0.000 0.432 47 L N -1.647 119.650 121.223 0.125 0.000 2.201 47 L HA -0.190 4.357 4.340 0.346 0.000 0.212 47 L C 2.470 179.422 176.870 0.137 0.000 1.105 47 L CA 1.039 55.941 54.840 0.102 0.000 0.775 47 L CB -0.376 41.728 42.059 0.076 0.000 0.913 47 L HN 0.351 nan 8.230 nan 0.000 0.440 48 M N -0.663 119.055 119.600 0.196 0.000 2.132 48 M HA -0.188 4.500 4.480 0.346 0.000 0.263 48 M C 2.257 178.616 176.300 0.098 0.000 1.065 48 M CA 1.671 57.061 55.300 0.150 0.000 1.122 48 M CB -0.251 32.424 32.600 0.126 0.000 1.365 48 M HN 0.247 nan 8.290 nan 0.000 0.411 49 L N -0.304 120.998 121.223 0.132 0.000 2.083 49 L HA -0.160 4.388 4.340 0.346 0.000 0.209 49 L C 2.742 179.714 176.870 0.171 0.000 1.083 49 L CA 1.102 56.052 54.840 0.183 0.000 0.752 49 L CB -0.938 41.255 42.059 0.223 0.000 0.899 49 L HN 0.288 nan 8.230 nan 0.000 0.433 50 A N -0.340 122.544 122.820 0.107 0.000 2.015 50 A HA 0.069 4.596 4.320 0.346 0.000 0.219 50 A C 1.918 179.515 177.584 0.022 0.000 1.163 50 A CA 1.298 53.374 52.037 0.065 0.000 0.646 50 A CB -0.585 18.431 19.000 0.026 0.000 0.806 50 A HN 0.572 nan 8.150 nan 0.000 0.448 51 G N -1.567 107.240 108.800 0.013 0.000 2.141 51 G HA2 -0.247 3.920 3.960 0.346 0.000 0.231 51 G HA3 -0.247 3.920 3.960 0.346 0.000 0.231 51 G C 0.729 175.629 174.900 -0.000 0.000 0.984 51 G CA 0.421 45.514 45.100 -0.012 0.000 0.660 51 G HN 0.448 nan 8.290 nan 0.000 0.525 52 I N -0.854 119.709 120.570 -0.012 0.000 2.500 52 I HA 0.147 4.525 4.170 0.346 0.000 0.252 52 I C 0.796 176.854 176.117 -0.098 0.000 1.142 52 I CA 0.640 61.892 61.300 -0.080 0.000 1.451 52 I CB -0.026 37.888 38.000 -0.143 0.000 1.093 52 I HN 0.155 nan 8.210 nan 0.000 0.430 53 Y N 1.362 121.694 120.300 0.053 0.000 2.341 53 Y HA 0.353 5.114 4.550 0.352 0.000 0.337 53 Y C 0.408 176.314 175.900 0.010 0.000 1.014 53 Y CA -1.539 56.596 58.100 0.058 0.000 1.111 53 Y CB 0.812 39.329 38.460 0.095 0.000 1.194 53 Y HN -0.122 nan 8.280 nan 0.000 0.462 54 K N 5.404 125.914 120.400 0.182 0.000 2.368 54 K HA 0.273 4.801 4.320 0.346 0.000 0.282 54 K C -2.595 174.007 176.600 0.003 0.000 1.035 54 K CA -1.535 54.785 56.287 0.056 0.000 0.973 54 K CB 0.471 32.987 32.500 0.027 0.000 0.957 54 K HN 0.315 nan 8.250 nan 0.000 0.474 55 P HA 0.014 nan 4.420 nan 0.000 0.269 55 P C 0.023 177.228 177.300 -0.157 0.000 1.209 55 P CA -0.201 62.833 63.100 -0.110 0.000 0.776 55 P CB 0.768 32.402 31.700 -0.111 0.000 0.876 56 T N -0.467 113.940 114.554 -0.245 0.000 2.821 56 T HA -0.000 4.557 4.350 0.346 0.000 0.267 56 T C 0.834 175.376 174.700 -0.264 0.000 1.046 56 T CA 1.535 63.457 62.100 -0.296 0.000 1.139 56 T CB -0.199 68.369 68.868 -0.499 0.000 0.871 56 T HN 0.737 nan 8.240 nan 0.000 0.454 57 S N -1.589 113.957 115.700 -0.256 0.000 2.636 57 S HA 0.617 5.295 4.470 0.346 0.000 0.266 57 S C -0.275 174.234 174.600 -0.151 0.000 1.147 57 S CA -0.248 57.841 58.200 -0.186 0.000 0.815 57 S CB 1.441 64.532 63.200 -0.182 0.000 1.119 57 S HN 1.005 nan 8.310 nan 0.000 0.470 58 G N 0.448 109.179 108.800 -0.115 0.000 2.631 58 G HA2 0.302 4.469 3.960 0.346 0.000 0.504 58 G HA3 0.302 4.469 3.960 0.346 0.000 0.504 58 G C -1.559 173.270 174.900 -0.118 0.000 1.306 58 G CA -0.205 44.839 45.100 -0.093 0.000 0.897 58 G HN 1.051 nan 8.290 nan 0.000 0.520 59 E N -1.237 118.889 120.200 -0.123 0.000 2.343 59 E HA 0.772 5.329 4.350 0.346 0.000 0.270 59 E C -0.376 176.055 176.600 -0.282 0.000 0.895 59 E CA -0.613 55.634 56.400 -0.255 0.000 0.767 59 E CB 2.152 31.664 29.700 -0.312 0.000 1.248 59 E HN 0.658 nan 8.360 nan 0.000 0.440 60 I N 2.305 122.627 120.570 -0.414 0.000 2.447 60 I HA 0.380 4.757 4.170 0.346 0.000 0.287 60 I C -1.245 174.634 176.117 -0.397 0.000 1.023 60 I CA -0.772 60.371 61.300 -0.261 0.000 1.083 60 I CB 0.958 38.877 38.000 -0.135 0.000 1.245 60 I HN 0.425 nan 8.210 nan 0.000 0.434 61 Y N 5.295 125.637 120.300 0.070 0.000 2.393 61 Y HA 0.524 5.281 4.550 0.344 0.000 0.341 61 Y C -0.543 175.578 175.900 0.368 0.000 0.988 61 Y CA -0.665 57.509 58.100 0.123 0.000 1.078 61 Y CB 1.623 40.123 38.460 0.066 0.000 1.203 61 Y HN 0.338 nan 8.280 nan 0.000 0.453 62 F N 3.389 123.415 119.950 0.127 0.000 2.388 62 F HA 0.205 4.935 4.527 0.339 0.000 0.358 62 F C 0.193 176.048 175.800 0.091 0.000 1.122 62 F CA -0.810 57.242 58.000 0.086 0.000 1.056 62 F CB 1.007 40.040 39.000 0.054 0.000 1.155 62 F HN 0.711 nan 8.300 nan 0.000 0.461 63 D N 1.412 121.934 120.400 0.204 0.000 3.608 63 D HA -0.312 4.535 4.640 0.346 0.000 0.152 63 D C 0.759 177.135 176.300 0.127 0.000 0.971 63 D CA 1.604 55.679 54.000 0.126 0.000 1.072 63 D CB -0.432 40.431 40.800 0.105 0.000 0.507 63 D HN 0.541 nan 8.370 nan 0.000 0.520 64 D N -0.180 120.280 120.400 0.100 0.000 2.312 64 D HA 0.075 4.922 4.640 0.346 0.000 0.211 64 D C 0.088 176.483 176.300 0.159 0.000 0.964 64 D CA 0.446 54.487 54.000 0.068 0.000 0.877 64 D CB 0.232 41.059 40.800 0.046 0.000 0.924 64 D HN 0.049 nan 8.370 nan 0.000 0.515 65 V N 1.599 121.651 119.914 0.230 0.000 2.394 65 V HA 0.192 4.520 4.120 0.346 0.000 0.282 65 V C -0.005 176.221 176.094 0.220 0.000 1.031 65 V CA -1.088 61.336 62.300 0.207 0.000 0.881 65 V CB 1.822 33.712 31.823 0.111 0.000 0.982 65 V HN -0.056 nan 8.190 nan 0.000 0.451 66 L N 6.723 128.021 121.223 0.124 0.000 2.433 66 L HA 0.215 4.763 4.340 0.346 0.000 0.275 66 L C 0.843 177.594 176.870 -0.198 0.000 1.128 66 L CA 0.662 55.378 54.840 -0.206 0.000 0.875 66 L CB 1.143 43.082 42.059 -0.201 0.000 1.171 66 L HN 0.636 nan 8.230 nan 0.000 0.463 67 V N 0.766 120.507 119.914 -0.288 0.000 3.427 67 V HA 0.276 4.603 4.120 0.346 0.000 0.305 67 V C 1.552 177.485 176.094 -0.269 0.000 1.412 67 V CA 0.151 62.267 62.300 -0.306 0.000 1.086 67 V CB -0.470 31.021 31.823 -0.553 0.000 0.964 67 V HN 0.757 nan 8.190 nan 0.000 0.439 68 N N 2.323 120.877 118.700 -0.243 0.000 2.069 68 N HA -0.204 4.744 4.740 0.346 0.000 0.196 68 N C 1.201 176.634 175.510 -0.128 0.000 1.024 68 N CA 2.364 55.306 53.050 -0.180 0.000 0.869 68 N CB -0.269 38.116 38.487 -0.170 0.000 1.035 68 N HN 0.569 nan 8.380 nan 0.000 0.434 69 D N -0.507 119.822 120.400 -0.119 0.000 2.349 69 D HA 0.082 4.930 4.640 0.346 0.000 0.214 69 D C -0.154 176.102 176.300 -0.072 0.000 1.063 69 D CA -0.026 53.925 54.000 -0.081 0.000 0.847 69 D CB 0.299 41.056 40.800 -0.072 0.000 0.933 69 D HN 0.149 nan 8.370 nan 0.000 0.513 70 I N 2.648 123.159 120.570 -0.099 0.000 2.352 70 I HA 0.194 4.572 4.170 0.346 0.000 0.290 70 I C -2.063 174.040 176.117 -0.022 0.000 1.036 70 I CA -2.764 58.495 61.300 -0.068 0.000 1.336 70 I CB 0.329 38.262 38.000 -0.112 0.000 1.407 70 I HN -0.346 nan 8.210 nan 0.000 0.497 71 P HA 0.111 nan 4.420 nan 0.000 0.268 71 P C -1.884 175.441 177.300 0.041 0.000 1.208 71 P CA -0.857 62.285 63.100 0.070 0.000 0.777 71 P CB -0.021 31.768 31.700 0.149 0.000 0.875 72 P HA -0.234 nan 4.420 nan 0.000 0.216 72 P C 1.144 178.425 177.300 -0.032 0.000 1.154 72 P CA 2.131 65.222 63.100 -0.015 0.000 0.865 72 P CB -0.218 31.471 31.700 -0.017 0.000 0.789 73 K N -2.155 118.186 120.400 -0.099 0.000 2.217 73 K HA -0.103 4.425 4.320 0.346 0.000 0.202 73 K C 1.322 177.791 176.600 -0.218 0.000 1.051 73 K CA 1.332 57.501 56.287 -0.197 0.000 0.952 73 K CB -0.920 31.385 32.500 -0.325 0.000 0.736 73 K HN 0.133 nan 8.250 nan 0.000 0.453 74 Y N 1.320 121.609 120.300 -0.017 0.000 2.511 74 Y HA 0.207 4.963 4.550 0.344 0.000 0.279 74 Y C 1.696 177.586 175.900 -0.017 0.000 1.157 74 Y CA -0.037 58.052 58.100 -0.017 0.000 1.300 74 Y CB 0.222 38.664 38.460 -0.030 0.000 1.052 74 Y HN -0.012 nan 8.280 nan 0.000 0.529 75 R N 0.259 120.814 120.500 0.092 0.000 2.246 75 R HA -0.007 4.540 4.340 0.346 0.000 0.199 75 R C 0.100 176.508 176.300 0.180 0.000 0.984 75 R CA 0.559 56.701 56.100 0.071 0.000 1.015 75 R CB -0.070 30.210 30.300 -0.033 0.000 0.930 75 R HN 0.329 nan 8.270 nan 0.000 0.475 76 E N 0.180 120.442 120.200 0.103 0.000 2.416 76 E HA -0.154 4.404 4.350 0.346 0.000 0.249 76 E C -1.026 175.623 176.600 0.081 0.000 1.124 76 E CA 0.161 56.608 56.400 0.078 0.000 0.732 76 E CB -1.324 28.431 29.700 0.092 0.000 1.286 76 E HN 0.027 nan 8.360 nan 0.000 0.394 77 V N 0.374 120.334 119.914 0.077 0.000 2.509 77 V HA 0.545 4.873 4.120 0.346 0.000 0.284 77 V C 1.025 177.100 176.094 -0.032 0.000 1.047 77 V CA 0.339 62.667 62.300 0.048 0.000 0.952 77 V CB 1.790 33.665 31.823 0.087 0.000 0.988 77 V HN 0.304 nan 8.190 nan 0.000 0.469 78 G N 4.784 113.529 108.800 -0.092 0.000 2.487 78 G HA2 0.626 4.794 3.960 0.346 0.000 0.314 78 G HA3 0.626 4.794 3.960 0.346 0.000 0.314 78 G C -0.695 174.041 174.900 -0.273 0.000 1.267 78 G CA -0.679 44.332 45.100 -0.150 0.000 0.937 78 G HN 0.535 nan 8.290 nan 0.000 0.481 79 M N 2.031 121.451 119.600 -0.300 0.000 2.264 79 M HA 0.393 5.080 4.480 0.346 0.000 0.352 79 M C -0.708 175.157 176.300 -0.725 0.000 1.173 79 M CA -0.714 54.254 55.300 -0.553 0.000 1.075 79 M CB 2.210 34.462 32.600 -0.579 0.000 1.621 79 M HN 0.122 nan 8.290 nan 0.000 0.457 80 V N 4.118 123.525 119.914 -0.844 0.000 2.407 80 V HA 0.483 4.811 4.120 0.346 0.000 0.291 80 V C -0.742 175.046 176.094 -0.509 0.000 1.018 80 V CA -0.553 61.394 62.300 -0.589 0.000 0.842 80 V CB 1.127 32.599 31.823 -0.585 0.000 0.996 80 V HN 0.641 nan 8.190 nan 0.000 0.426 81 F N 1.807 121.742 119.950 -0.025 0.000 2.457 81 F HA 0.400 5.134 4.527 0.344 0.000 0.330 81 F C 1.585 177.383 175.800 -0.004 0.000 1.069 81 F CA -0.695 57.291 58.000 -0.023 0.000 1.009 81 F CB 1.324 40.300 39.000 -0.040 0.000 1.276 81 F HN 0.399 nan 8.300 nan 0.000 0.492 82 Q N -0.051 119.857 119.800 0.179 0.000 2.167 82 Q HA -0.047 4.500 4.340 0.346 0.000 0.202 82 Q C -0.343 175.578 176.000 -0.132 0.000 0.970 82 Q CA 0.957 56.780 55.803 0.033 0.000 0.855 82 Q CB -0.148 28.606 28.738 0.026 0.000 0.911 82 Q HN 0.421 nan 8.270 nan 0.000 0.438 83 N N -0.287 118.350 118.700 -0.106 0.000 2.400 83 N HA 0.118 5.065 4.740 0.346 0.000 0.288 83 N C -0.275 175.153 175.510 -0.136 0.000 1.024 83 N CA -0.242 52.650 53.050 -0.264 0.000 0.894 83 N CB 0.858 39.234 38.487 -0.185 0.000 1.173 83 N HN 0.179 nan 8.380 nan 0.000 0.487 84 Y N 1.162 121.469 120.300 0.012 0.000 2.439 84 Y HA -0.041 4.716 4.550 0.346 0.000 0.292 84 Y C 1.650 177.521 175.900 -0.047 0.000 1.130 84 Y CA 0.223 58.326 58.100 0.005 0.000 1.254 84 Y CB 0.105 38.565 38.460 -0.001 0.000 1.000 84 Y HN 0.702 nan 8.280 nan 0.000 0.554 85 A N 0.353 123.172 122.820 -0.001 0.000 2.745 85 A HA -0.211 4.317 4.320 0.346 0.000 0.296 85 A C -0.387 177.047 177.584 -0.250 0.000 1.500 85 A CA 0.238 52.185 52.037 -0.149 0.000 0.766 85 A CB -2.351 16.562 19.000 -0.145 0.000 1.030 85 A HN 0.242 nan 8.150 nan 0.000 0.489 86 L N -0.793 120.331 121.223 -0.165 0.000 2.375 86 L HA 0.526 5.073 4.340 0.346 0.000 0.271 86 L C 0.411 177.092 176.870 -0.314 0.000 1.107 86 L CA -0.427 54.302 54.840 -0.185 0.000 0.806 86 L CB 0.335 42.376 42.059 -0.031 0.000 1.146 86 L HN 0.329 nan 8.230 nan 0.000 0.447 87 Y N 3.926 124.141 120.300 -0.141 0.000 2.477 87 Y HA 0.238 4.996 4.550 0.347 0.000 0.349 87 Y C -1.239 174.595 175.900 -0.110 0.000 0.977 87 Y CA -1.808 56.211 58.100 -0.135 0.000 1.214 87 Y CB 0.351 38.627 38.460 -0.307 0.000 1.124 87 Y HN 0.511 nan 8.280 nan 0.000 0.521 88 P HA -0.173 nan 4.420 nan 0.000 0.230 88 P C 0.583 177.946 177.300 0.106 0.000 1.158 88 P CA 1.531 64.681 63.100 0.084 0.000 0.769 88 P CB -0.036 31.713 31.700 0.082 0.000 0.807 89 H N -2.926 116.193 119.070 0.082 0.000 2.548 89 H HA 0.332 5.095 4.556 0.346 0.000 0.265 89 H C 0.862 176.218 175.328 0.046 0.000 0.969 89 H CA -0.194 55.885 56.048 0.052 0.000 1.155 89 H CB -0.501 29.284 29.762 0.038 0.000 1.394 89 H HN 0.017 nan 8.280 nan 0.000 0.570 90 M N 0.651 120.005 119.600 -0.410 0.000 2.528 90 M HA 0.232 4.920 4.480 0.346 0.000 0.318 90 M C 0.209 176.468 176.300 -0.069 0.000 1.195 90 M CA -0.792 54.344 55.300 -0.274 0.000 1.000 90 M CB 2.100 34.504 32.600 -0.326 0.000 1.615 90 M HN 0.136 nan 8.290 nan 0.000 0.469 91 T N 0.095 114.649 114.554 0.001 0.000 2.788 91 T HA 0.180 4.738 4.350 0.346 0.000 0.287 91 T C 1.215 175.960 174.700 0.073 0.000 1.007 91 T CA -0.595 61.536 62.100 0.051 0.000 1.005 91 T CB 0.869 69.785 68.868 0.080 0.000 1.012 91 T HN 0.446 nan 8.240 nan 0.000 0.530 92 V N 2.666 122.629 119.914 0.081 0.000 2.287 92 V HA -0.086 4.242 4.120 0.346 0.000 0.248 92 V C 2.027 178.182 176.094 0.102 0.000 1.053 92 V CA 2.224 64.566 62.300 0.071 0.000 1.027 92 V CB -1.041 30.818 31.823 0.059 0.000 0.646 92 V HN 0.900 nan 8.190 nan 0.000 0.447 93 F N 1.405 121.362 119.950 0.013 0.000 2.065 93 F HA -0.272 4.464 4.527 0.347 0.000 0.298 93 F C 2.479 178.301 175.800 0.036 0.000 1.112 93 F CA 2.416 60.428 58.000 0.022 0.000 1.212 93 F CB -0.207 38.803 39.000 0.016 0.000 0.975 93 F HN 0.243 nan 8.300 nan 0.000 0.476 94 E N -0.184 120.192 120.200 0.293 0.000 2.153 94 E HA -0.211 4.346 4.350 0.346 0.000 0.194 94 E C 1.939 178.597 176.600 0.097 0.000 0.988 94 E CA 1.013 57.527 56.400 0.190 0.000 0.811 94 E CB -0.385 29.412 29.700 0.161 0.000 0.746 94 E HN 0.514 nan 8.360 nan 0.000 0.466 95 N N 0.957 119.691 118.700 0.057 0.000 2.120 95 N HA -0.111 4.837 4.740 0.346 0.000 0.188 95 N C 1.960 177.508 175.510 0.064 0.000 1.024 95 N CA 1.031 54.113 53.050 0.053 0.000 0.852 95 N CB -0.028 38.473 38.487 0.023 0.000 1.003 95 N HN 0.193 nan 8.380 nan 0.000 0.424 96 I N 1.006 121.565 120.570 -0.019 0.000 2.353 96 I HA -0.144 4.234 4.170 0.346 0.000 0.248 96 I C 2.301 178.361 176.117 -0.095 0.000 1.119 96 I CA 0.621 61.884 61.300 -0.062 0.000 1.417 96 I CB -0.211 37.717 38.000 -0.120 0.000 1.078 96 I HN 0.024 nan 8.210 nan 0.000 0.421 97 A N 0.476 123.181 122.820 -0.192 0.000 2.066 97 A HA -0.182 4.346 4.320 0.346 0.000 0.218 97 A C 2.140 179.716 177.584 -0.013 0.000 1.157 97 A CA 0.688 52.609 52.037 -0.193 0.000 0.670 97 A CB -0.824 17.976 19.000 -0.333 0.000 0.804 97 A HN 0.403 nan 8.150 nan 0.000 0.453 98 F N 2.000 121.911 119.950 -0.066 0.000 2.063 98 F HA -0.193 4.541 4.527 0.345 0.000 0.298 98 F C -0.461 175.335 175.800 -0.007 0.000 1.105 98 F CA 2.605 60.597 58.000 -0.014 0.000 1.215 98 F CB -0.822 38.205 39.000 0.045 0.000 0.972 98 F HN 0.228 nan 8.300 nan 0.000 0.483 99 P HA -0.135 nan 4.420 nan 0.000 0.228 99 P C 1.195 178.414 177.300 -0.135 0.000 1.151 99 P CA 1.410 64.450 63.100 -0.100 0.000 0.770 99 P CB -0.340 31.365 31.700 0.009 0.000 0.786 100 L N -0.393 120.760 121.223 -0.116 0.000 2.629 100 L HA 0.168 4.716 4.340 0.346 0.000 0.230 100 L C 1.499 178.301 176.870 -0.112 0.000 1.151 100 L CA -0.467 54.315 54.840 -0.098 0.000 0.924 100 L CB -0.579 41.437 42.059 -0.071 0.000 1.137 100 L HN -0.009 nan 8.230 nan 0.000 0.457 101 R N 0.988 121.376 120.500 -0.186 0.000 2.441 101 R HA 0.527 5.075 4.340 0.346 0.000 0.284 101 R C 0.657 176.861 176.300 -0.160 0.000 1.070 101 R CA 0.691 56.683 56.100 -0.181 0.000 1.047 101 R CB 0.970 31.099 30.300 -0.285 0.000 1.016 101 R HN 0.040 nan 8.270 nan 0.000 0.477 102 A N 1.447 124.204 122.820 -0.106 0.000 3.797 102 A HA -0.224 4.304 4.320 0.346 0.000 0.251 102 A C 0.634 178.183 177.584 -0.059 0.000 0.963 102 A CA 1.049 53.037 52.037 -0.081 0.000 1.494 102 A CB -1.363 17.580 19.000 -0.095 0.000 0.978 102 A HN 0.881 nan 8.150 nan 0.000 0.821 103 R N -0.717 119.747 120.500 -0.060 0.000 1.523 103 R HA 0.591 5.139 4.340 0.346 0.000 0.081 103 R C 1.390 177.674 176.300 -0.027 0.000 0.519 103 R CA 0.533 56.609 56.100 -0.041 0.000 2.012 103 R CB 0.026 30.301 30.300 -0.042 0.000 0.617 103 R HN 0.574 nan 8.270 nan 0.000 0.747 104 R N -0.732 119.757 120.500 -0.018 0.000 2.982 104 R HA 0.310 4.858 4.340 0.346 0.000 0.096 104 R C -0.321 175.979 176.300 -0.001 0.000 0.536 104 R CA -0.651 55.444 56.100 -0.008 0.000 0.329 104 R CB -0.491 29.806 30.300 -0.005 0.000 0.440 104 R HN 0.461 nan 8.270 nan 0.000 0.319 105 I N 3.616 124.188 120.570 0.003 0.000 6.382 105 I HA -0.323 4.055 4.170 0.346 0.000 0.126 105 I C 0.122 176.249 176.117 0.016 0.000 1.458 105 I CA 0.863 62.168 61.300 0.009 0.000 2.495 105 I CB -1.629 36.376 38.000 0.009 0.000 2.764 105 I HN 0.837 nan 8.210 nan 0.000 0.289 106 S N 2.637 118.346 115.700 0.016 0.000 3.610 106 S HA -0.261 4.417 4.470 0.346 0.000 0.843 106 S C 0.397 175.015 174.600 0.030 0.000 1.377 106 S CA 0.508 58.720 58.200 0.020 0.000 0.943 106 S CB 0.192 63.405 63.200 0.021 0.000 0.392 106 S HN 0.777 nan 8.310 nan 0.000 0.413 107 K N 1.859 122.277 120.400 0.030 0.000 3.000 107 K HA 0.134 4.662 4.320 0.346 0.000 0.265 107 K C -0.361 176.270 176.600 0.053 0.000 1.260 107 K CA 0.571 56.883 56.287 0.042 0.000 1.209 107 K CB -1.485 31.032 32.500 0.028 0.000 1.484 107 K HN 0.635 nan 8.250 nan 0.000 0.283 108 D N -0.423 120.018 120.400 0.067 0.000 4.439 108 D HA -0.085 4.763 4.640 0.346 0.000 0.098 108 D C 0.563 176.906 176.300 0.071 0.000 0.423 108 D CA 0.040 54.094 54.000 0.089 0.000 0.602 108 D CB -0.509 40.335 40.800 0.073 0.000 1.633 108 D HN 0.323 nan 8.370 nan 0.000 0.146 109 E N 0.010 120.243 120.200 0.056 0.000 2.076 109 E HA 0.019 4.577 4.350 0.346 0.000 0.190 109 E C 0.611 177.242 176.600 0.051 0.000 0.979 109 E CA 0.926 57.352 56.400 0.044 0.000 0.807 109 E CB 0.281 29.997 29.700 0.027 0.000 0.761 109 E HN 0.145 nan 8.360 nan 0.000 0.454 110 V N 1.728 121.674 119.914 0.054 0.000 3.032 110 V HA 0.026 4.353 4.120 0.346 0.000 0.307 110 V C 1.227 177.426 176.094 0.174 0.000 1.097 110 V CA 1.180 63.513 62.300 0.054 0.000 1.191 110 V CB 0.545 32.395 31.823 0.044 0.000 0.964 110 V HN 0.682 nan 8.190 nan 0.000 0.494 111 E N 1.328 121.655 120.200 0.213 0.000 4.252 111 E HA -0.284 4.274 4.350 0.346 0.000 0.153 111 E C 1.341 178.079 176.600 0.229 0.000 0.999 111 E CA 1.757 58.450 56.400 0.487 0.000 2.672 111 E CB -1.502 28.444 29.700 0.410 0.000 1.576 111 E HN 0.658 nan 8.360 nan 0.000 0.598 112 K N 0.327 120.804 120.400 0.129 0.000 2.062 112 K HA 0.089 4.616 4.320 0.346 0.000 0.205 112 K C 2.207 178.837 176.600 0.049 0.000 1.051 112 K CA 1.243 57.576 56.287 0.077 0.000 0.941 112 K CB -0.150 32.383 32.500 0.055 0.000 0.719 112 K HN 0.213 nan 8.250 nan 0.000 0.440 113 R N 0.439 120.957 120.500 0.029 0.000 2.115 113 R HA -0.048 4.500 4.340 0.346 0.000 0.230 113 R C 2.245 178.530 176.300 -0.024 0.000 1.111 113 R CA 0.934 57.034 56.100 -0.001 0.000 0.976 113 R CB -0.276 30.015 30.300 -0.015 0.000 0.870 113 R HN 0.033 nan 8.270 nan 0.000 0.445 114 V N 0.396 120.279 119.914 -0.052 0.000 2.346 114 V HA -0.148 4.179 4.120 0.346 0.000 0.244 114 V C 2.287 178.373 176.094 -0.013 0.000 1.037 114 V CA 1.288 63.517 62.300 -0.119 0.000 1.029 114 V CB -0.241 31.322 31.823 -0.433 0.000 0.663 114 V HN 0.134 nan 8.190 nan 0.000 0.454 115 V N 0.179 120.136 119.914 0.071 0.000 2.407 115 V HA -0.279 4.049 4.120 0.346 0.000 0.248 115 V C 2.426 178.549 176.094 0.048 0.000 1.055 115 V CA 2.739 65.091 62.300 0.087 0.000 1.049 115 V CB -0.150 31.741 31.823 0.112 0.000 0.662 115 V HN 0.763 nan 8.190 nan 0.000 0.455 116 E N -0.174 120.048 120.200 0.037 0.000 2.033 116 E HA -0.295 4.263 4.350 0.346 0.000 0.199 116 E C 2.229 178.841 176.600 0.020 0.000 1.011 116 E CA 2.467 58.882 56.400 0.026 0.000 0.815 116 E CB -0.396 29.317 29.700 0.021 0.000 0.755 116 E HN 0.711 nan 8.360 nan 0.000 0.451 117 I N 0.264 120.840 120.570 0.010 0.000 2.252 117 I HA -0.226 4.151 4.170 0.346 0.000 0.245 117 I C 2.330 178.455 176.117 0.013 0.000 1.102 117 I CA 1.389 62.694 61.300 0.008 0.000 1.385 117 I CB -0.184 37.813 38.000 -0.005 0.000 1.064 117 I HN 0.252 nan 8.210 nan 0.000 0.414 118 A N 0.797 123.625 122.820 0.013 0.000 1.908 118 A HA -0.294 4.234 4.320 0.346 0.000 0.218 118 A C 2.411 180.010 177.584 0.025 0.000 1.181 118 A CA 2.049 54.098 52.037 0.020 0.000 0.627 118 A CB -0.721 18.300 19.000 0.034 0.000 0.818 118 A HN 0.512 nan 8.150 nan 0.000 0.445 119 R N -0.165 120.352 120.500 0.028 0.000 2.081 119 R HA -0.121 4.427 4.340 0.346 0.000 0.235 119 R C 2.129 178.443 176.300 0.023 0.000 1.131 119 R CA 1.844 57.959 56.100 0.026 0.000 0.960 119 R CB -0.247 30.069 30.300 0.027 0.000 0.856 119 R HN 0.520 nan 8.270 nan 0.000 0.436 120 K N -0.118 120.296 120.400 0.024 0.000 2.103 120 K HA -0.111 4.417 4.320 0.346 0.000 0.207 120 K C 1.496 178.113 176.600 0.029 0.000 1.048 120 K CA 0.990 57.293 56.287 0.027 0.000 0.930 120 K CB 0.006 32.523 32.500 0.029 0.000 0.716 120 K HN 0.217 nan 8.250 nan 0.000 0.444 121 L N 0.568 121.808 121.223 0.027 0.000 2.592 121 L HA 0.054 4.601 4.340 0.346 0.000 0.227 121 L C -0.087 176.795 176.870 0.021 0.000 1.127 121 L CA 0.274 55.131 54.840 0.028 0.000 0.884 121 L CB -0.489 41.585 42.059 0.024 0.000 1.065 121 L HN 0.217 nan 8.230 nan 0.000 0.457 122 L N 0.185 121.419 121.223 0.019 0.000 3.608 122 L HA -0.220 4.327 4.340 0.346 0.000 0.422 122 L C 0.867 177.745 176.870 0.014 0.000 1.260 122 L CA 1.053 55.903 54.840 0.016 0.000 0.889 122 L CB -1.627 40.439 42.059 0.013 0.000 1.821 122 L HN 0.428 nan 8.230 nan 0.000 0.884 123 I N -4.534 116.046 120.570 0.017 0.000 4.310 123 I HA 0.242 4.620 4.170 0.346 0.000 0.328 123 I C 1.507 177.641 176.117 0.029 0.000 1.406 123 I CA 0.088 61.398 61.300 0.017 0.000 1.174 123 I CB 0.281 38.286 38.000 0.009 0.000 1.279 123 I HN 0.168 nan 8.210 nan 0.000 0.471 124 D N 2.391 122.811 120.400 0.033 0.000 2.263 124 D HA -0.266 4.581 4.640 0.346 0.000 0.208 124 D C 1.109 177.435 176.300 0.043 0.000 0.971 124 D CA 1.690 55.717 54.000 0.046 0.000 0.867 124 D CB -0.804 40.022 40.800 0.043 0.000 0.929 124 D HN 0.801 nan 8.370 nan 0.000 0.492 125 N N 0.087 118.806 118.700 0.031 0.000 2.434 125 N HA 0.039 4.987 4.740 0.346 0.000 0.196 125 N C 1.156 176.682 175.510 0.026 0.000 1.183 125 N CA -0.087 52.978 53.050 0.025 0.000 0.849 125 N CB 0.014 38.512 38.487 0.018 0.000 0.992 125 N HN 0.198 nan 8.380 nan 0.000 0.460 126 L N -0.692 120.550 121.223 0.033 0.000 2.966 126 L HA 0.235 4.783 4.340 0.346 0.000 0.262 126 L C 1.083 177.983 176.870 0.049 0.000 1.165 126 L CA -0.237 54.622 54.840 0.032 0.000 0.978 126 L CB 0.260 42.333 42.059 0.023 0.000 1.337 126 L HN 0.078 nan 8.230 nan 0.000 0.563 127 L N 1.433 122.698 121.223 0.071 0.000 2.127 127 L HA -0.198 4.350 4.340 0.346 0.000 0.211 127 L C 2.030 178.968 176.870 0.113 0.000 1.089 127 L CA 2.051 56.965 54.840 0.123 0.000 0.757 127 L CB -0.554 41.610 42.059 0.175 0.000 0.899 127 L HN 0.467 nan 8.230 nan 0.000 0.434 128 D N -1.979 118.455 120.400 0.057 0.000 2.350 128 D HA -0.041 4.806 4.640 0.346 0.000 0.213 128 D C 0.900 177.218 176.300 0.031 0.000 1.031 128 D CA 0.052 54.069 54.000 0.029 0.000 0.861 128 D CB 0.010 40.808 40.800 -0.003 0.000 0.926 128 D HN 0.198 nan 8.370 nan 0.000 0.520 129 R N 0.282 120.804 120.500 0.036 0.000 2.580 129 R HA 0.508 5.055 4.340 0.346 0.000 0.267 129 R C 0.260 176.580 176.300 0.034 0.000 1.125 129 R CA -0.530 55.588 56.100 0.030 0.000 1.188 129 R CB 0.847 31.162 30.300 0.026 0.000 1.155 129 R HN -0.045 nan 8.270 nan 0.000 0.586 130 K N 0.589 121.006 120.400 0.028 0.000 2.328 130 K HA 0.249 4.777 4.320 0.346 0.000 0.246 130 K C -2.024 174.592 176.600 0.026 0.000 0.955 130 K CA -2.030 54.273 56.287 0.027 0.000 0.817 130 K CB 1.854 34.371 32.500 0.030 0.000 1.208 130 K HN 0.179 nan 8.250 nan 0.000 0.432 131 P HA -0.187 nan 4.420 nan 0.000 0.217 131 P C 0.868 178.187 177.300 0.032 0.000 1.148 131 P CA 1.504 64.619 63.100 0.025 0.000 0.834 131 P CB 0.126 31.842 31.700 0.026 0.000 0.783 132 T N 0.094 114.669 114.554 0.034 0.000 2.759 132 T HA -0.197 4.360 4.350 0.346 0.000 0.269 132 T C 1.617 176.334 174.700 0.030 0.000 1.042 132 T CA 1.395 63.515 62.100 0.035 0.000 1.140 132 T CB -0.672 68.217 68.868 0.035 0.000 0.864 132 T HN 0.470 nan 8.240 nan 0.000 0.455 133 Q N 0.289 120.104 119.800 0.026 0.000 2.403 133 Q HA 0.210 4.758 4.340 0.346 0.000 0.203 133 Q C -0.084 175.929 176.000 0.020 0.000 0.932 133 Q CA 0.019 55.835 55.803 0.022 0.000 0.945 133 Q CB -0.261 28.489 28.738 0.021 0.000 1.045 133 Q HN 0.326 nan 8.270 nan 0.000 0.511 134 L N 2.324 123.559 121.223 0.021 0.000 2.334 134 L HA 0.219 4.766 4.340 0.346 0.000 0.277 134 L C 0.397 177.279 176.870 0.020 0.000 1.075 134 L CA -0.116 54.733 54.840 0.014 0.000 0.804 134 L CB 1.753 43.815 42.059 0.004 0.000 1.174 134 L HN 0.205 nan 8.230 nan 0.000 0.438 135 S N 1.143 116.853 115.700 0.016 0.000 2.617 135 S HA 0.277 4.955 4.470 0.346 0.000 0.259 135 S C 1.282 175.900 174.600 0.029 0.000 1.301 135 S CA -0.111 58.104 58.200 0.025 0.000 0.984 135 S CB 0.790 64.002 63.200 0.020 0.000 0.954 135 S HN 0.773 nan 8.310 nan 0.000 0.572 136 G N 0.301 109.136 108.800 0.058 0.000 2.418 136 G HA2 0.050 4.218 3.960 0.346 0.000 0.217 136 G HA3 0.050 4.218 3.960 0.346 0.000 0.217 136 G C 1.367 176.287 174.900 0.034 0.000 1.158 136 G CA 0.535 45.699 45.100 0.106 0.000 0.771 136 G HN 0.987 nan 8.290 nan 0.000 0.545 137 G N 0.195 109.008 108.800 0.021 0.000 2.418 137 G HA2 -0.173 3.995 3.960 0.346 0.000 0.217 137 G HA3 -0.173 3.995 3.960 0.346 0.000 0.217 137 G C 1.804 176.669 174.900 -0.058 0.000 1.158 137 G CA 1.061 46.157 45.100 -0.005 0.000 0.771 137 G HN 0.509 nan 8.290 nan 0.000 0.545 138 Q N -0.339 119.430 119.800 -0.052 0.000 2.119 138 Q HA -0.052 4.495 4.340 0.346 0.000 0.201 138 Q C 2.759 178.679 176.000 -0.133 0.000 0.972 138 Q CA 1.063 56.827 55.803 -0.064 0.000 0.847 138 Q CB -0.114 28.606 28.738 -0.030 0.000 0.903 138 Q HN 0.558 nan 8.270 nan 0.000 0.433 139 Q N 0.289 119.975 119.800 -0.191 0.000 2.124 139 Q HA -0.241 4.306 4.340 0.346 0.000 0.202 139 Q C 2.069 177.634 176.000 -0.726 0.000 0.977 139 Q CA 1.315 56.916 55.803 -0.337 0.000 0.850 139 Q CB -0.045 28.560 28.738 -0.221 0.000 0.901 139 Q HN 0.291 nan 8.270 nan 0.000 0.429 140 Q N 1.008 120.273 119.800 -0.892 0.000 2.135 140 Q HA -0.166 4.381 4.340 0.346 0.000 0.204 140 Q C 1.795 177.627 176.000 -0.280 0.000 0.981 140 Q CA 1.541 56.891 55.803 -0.754 0.000 0.856 140 Q CB 0.121 28.690 28.738 -0.281 0.000 0.902 140 Q HN 0.223 nan 8.270 nan 0.000 0.425 141 R N -1.002 119.392 120.500 -0.177 0.000 2.090 141 R HA -0.041 4.507 4.340 0.346 0.000 0.228 141 R C 2.274 178.534 176.300 -0.066 0.000 1.110 141 R CA 1.215 57.273 56.100 -0.070 0.000 0.973 141 R CB -0.218 30.060 30.300 -0.037 0.000 0.869 141 R HN 0.139 nan 8.270 nan 0.000 0.440 142 V N 1.292 121.144 119.914 -0.103 0.000 2.295 142 V HA -0.254 4.073 4.120 0.346 0.000 0.246 142 V C 2.501 178.567 176.094 -0.047 0.000 1.049 142 V CA 2.042 64.303 62.300 -0.065 0.000 1.024 142 V CB -0.774 31.012 31.823 -0.062 0.000 0.648 142 V HN 0.396 nan 8.190 nan 0.000 0.447 143 A N -0.246 122.531 122.820 -0.072 0.000 1.908 143 A HA -0.218 4.309 4.320 0.346 0.000 0.218 143 A C 2.174 179.770 177.584 0.020 0.000 1.181 143 A CA 2.215 54.258 52.037 0.009 0.000 0.627 143 A CB -0.598 18.447 19.000 0.076 0.000 0.818 143 A HN 0.440 nan 8.150 nan 0.000 0.445 144 L N -0.355 120.874 121.223 0.011 0.000 2.056 144 L HA 0.011 4.558 4.340 0.346 0.000 0.207 144 L C 2.722 179.599 176.870 0.012 0.000 1.078 144 L CA 2.047 56.904 54.840 0.028 0.000 0.749 144 L CB -0.993 41.116 42.059 0.084 0.000 0.901 144 L HN 0.357 nan 8.230 nan 0.000 0.433 145 A N -0.287 122.537 122.820 0.005 0.000 1.917 145 A HA -0.311 4.217 4.320 0.346 0.000 0.219 145 A C 2.564 180.142 177.584 -0.010 0.000 1.182 145 A CA 2.136 54.171 52.037 -0.003 0.000 0.633 145 A CB -0.739 18.254 19.000 -0.011 0.000 0.819 145 A HN 0.515 nan 8.150 nan 0.000 0.448 146 R N -0.549 119.950 120.500 -0.002 0.000 2.081 146 R HA -0.113 4.435 4.340 0.346 0.000 0.235 146 R C 2.309 178.615 176.300 0.009 0.000 1.131 146 R CA 1.462 57.570 56.100 0.012 0.000 0.960 146 R CB -0.401 29.925 30.300 0.044 0.000 0.856 146 R HN 0.467 nan 8.270 nan 0.000 0.436 147 A N 0.826 123.643 122.820 -0.005 0.000 1.898 147 A HA -0.098 4.430 4.320 0.346 0.000 0.216 147 A C 2.131 179.690 177.584 -0.041 0.000 1.181 147 A CA 1.067 53.082 52.037 -0.037 0.000 0.620 147 A CB -0.399 18.543 19.000 -0.097 0.000 0.819 147 A HN 0.343 nan 8.150 nan 0.000 0.442 148 L N -0.871 120.335 121.223 -0.029 0.000 2.291 148 L HA -0.042 4.505 4.340 0.346 0.000 0.214 148 L C 2.304 179.165 176.870 -0.016 0.000 1.120 148 L CA 0.397 55.226 54.840 -0.019 0.000 0.799 148 L CB -0.201 41.858 42.059 0.000 0.000 0.925 148 L HN 0.290 nan 8.230 nan 0.000 0.446 149 V N 0.044 119.946 119.914 -0.019 0.000 2.759 149 V HA -0.208 4.120 4.120 0.346 0.000 0.256 149 V C 2.049 178.128 176.094 -0.024 0.000 1.080 149 V CA 1.577 63.862 62.300 -0.025 0.000 1.101 149 V CB -0.251 31.547 31.823 -0.041 0.000 0.698 149 V HN 0.409 nan 8.190 nan 0.000 0.477 150 K N -0.268 120.119 120.400 -0.022 0.000 2.487 150 K HA 0.105 4.633 4.320 0.346 0.000 0.192 150 K C 0.354 176.943 176.600 -0.018 0.000 1.027 150 K CA 0.048 56.321 56.287 -0.023 0.000 1.054 150 K CB 0.008 32.493 32.500 -0.025 0.000 0.824 150 K HN 0.586 nan 8.250 nan 0.000 0.510 151 Q N 0.600 120.391 119.800 -0.014 0.000 2.454 151 Q HA -0.139 4.408 4.340 0.346 0.000 0.341 151 Q C -2.410 173.587 176.000 -0.004 0.000 1.437 151 Q CA -0.195 55.605 55.803 -0.005 0.000 0.935 151 Q CB -1.488 27.250 28.738 0.001 0.000 1.164 151 Q HN 0.279 nan 8.270 nan 0.000 0.373 152 P HA -0.007 nan 4.420 nan 0.000 0.272 152 P C -0.025 177.274 177.300 -0.002 0.000 1.223 152 P CA 0.058 63.150 63.100 -0.013 0.000 0.784 152 P CB 0.859 32.533 31.700 -0.044 0.000 0.923 153 K N -0.004 120.404 120.400 0.013 0.000 2.356 153 K HA 0.194 4.721 4.320 0.346 0.000 0.195 153 K C 0.037 176.619 176.600 -0.030 0.000 1.037 153 K CA 0.417 56.709 56.287 0.008 0.000 1.014 153 K CB 0.456 32.980 32.500 0.040 0.000 0.815 153 K HN 0.239 nan 8.250 nan 0.000 0.507 154 V N 2.238 122.131 119.914 -0.035 0.000 2.686 154 V HA 0.240 4.568 4.120 0.346 0.000 0.306 154 V C -1.180 174.864 176.094 -0.083 0.000 1.065 154 V CA -0.987 61.265 62.300 -0.080 0.000 0.894 154 V CB 2.116 33.862 31.823 -0.129 0.000 1.004 154 V HN -0.008 nan 8.190 nan 0.000 0.424 155 L N 5.674 126.835 121.223 -0.103 0.000 2.282 155 L HA 0.605 5.152 4.340 0.346 0.000 0.288 155 L C -0.400 176.326 176.870 -0.241 0.000 1.033 155 L CA -0.245 54.457 54.840 -0.231 0.000 0.807 155 L CB 1.349 43.282 42.059 -0.209 0.000 1.209 155 L HN 0.502 nan 8.230 nan 0.000 0.423 156 L N 4.950 125.957 121.223 -0.360 0.000 2.318 156 L HA 0.443 4.991 4.340 0.346 0.000 0.277 156 L C -0.877 175.758 176.870 -0.391 0.000 1.008 156 L CA -0.385 54.311 54.840 -0.239 0.000 0.846 156 L CB 0.920 42.891 42.059 -0.147 0.000 1.220 156 L HN 0.311 nan 8.230 nan 0.000 0.423 157 F N 1.435 121.234 119.950 -0.252 0.000 2.408 157 F HA 0.297 5.029 4.527 0.341 0.000 0.344 157 F C 0.470 176.031 175.800 -0.400 0.000 1.112 157 F CA -0.523 57.256 58.000 -0.368 0.000 1.096 157 F CB 1.137 39.842 39.000 -0.491 0.000 1.129 157 F HN 0.346 nan 8.300 nan 0.000 0.486 158 D N 3.076 123.359 120.400 -0.194 0.000 2.461 158 D HA 0.151 4.999 4.640 0.346 0.000 0.240 158 D C -0.136 176.110 176.300 -0.089 0.000 1.094 158 D CA -0.448 53.476 54.000 -0.127 0.000 0.868 158 D CB 0.496 41.261 40.800 -0.058 0.000 1.062 158 D HN 0.566 nan 8.370 nan 0.000 0.530 159 E N 2.994 123.107 120.200 -0.145 0.000 2.199 159 E HA -0.175 4.382 4.350 0.346 0.000 0.208 159 E C -1.655 174.937 176.600 -0.014 0.000 1.310 159 E CA 0.575 56.940 56.400 -0.058 0.000 0.709 159 E CB -0.179 29.558 29.700 0.061 0.000 1.127 159 E HN 0.430 nan 8.360 nan 0.000 0.354 160 P HA -0.105 nan 4.420 nan 0.000 0.237 160 P C 0.886 178.289 177.300 0.173 0.000 1.178 160 P CA 0.818 63.982 63.100 0.107 0.000 0.766 160 P CB 0.207 32.030 31.700 0.206 0.000 0.876 161 L N -0.455 120.859 121.223 0.151 0.000 2.693 161 L HA 0.114 4.662 4.340 0.346 0.000 0.235 161 L C 2.422 179.360 176.870 0.113 0.000 1.127 161 L CA 0.484 55.421 54.840 0.162 0.000 0.914 161 L CB -0.473 41.689 42.059 0.171 0.000 1.193 161 L HN -0.016 nan 8.230 nan 0.000 0.502 162 S N -0.455 115.300 115.700 0.091 0.000 2.423 162 S HA -0.120 4.558 4.470 0.346 0.000 0.231 162 S C 1.549 176.188 174.600 0.065 0.000 1.014 162 S CA 1.023 59.279 58.200 0.093 0.000 0.965 162 S CB -0.251 63.022 63.200 0.121 0.000 0.785 162 S HN 0.410 nan 8.310 nan 0.000 0.495 163 N N 0.847 119.562 118.700 0.024 0.000 2.463 163 N HA 0.234 5.181 4.740 0.346 0.000 0.181 163 N C -0.154 175.372 175.510 0.026 0.000 1.078 163 N CA 0.069 53.114 53.050 -0.009 0.000 0.902 163 N CB -0.472 37.954 38.487 -0.102 0.000 0.970 163 N HN 0.331 nan 8.380 nan 0.000 0.451 164 L N 1.675 122.939 121.223 0.068 0.000 2.397 164 L HA 0.097 4.645 4.340 0.346 0.000 0.271 164 L C 0.626 177.539 176.870 0.070 0.000 1.148 164 L CA -0.151 54.746 54.840 0.095 0.000 0.825 164 L CB 0.336 42.472 42.059 0.129 0.000 1.117 164 L HN 0.040 nan 8.230 nan 0.000 0.456 165 D N 2.517 122.955 120.400 0.063 0.000 2.506 165 D HA -0.052 4.796 4.640 0.346 0.000 0.234 165 D C 0.920 177.249 176.300 0.047 0.000 1.143 165 D CA 0.705 54.735 54.000 0.049 0.000 0.871 165 D CB 1.404 42.231 40.800 0.044 0.000 1.190 165 D HN 0.736 nan 8.370 nan 0.000 0.459 166 A N 5.147 127.991 122.820 0.040 0.000 1.927 166 A HA -0.296 4.232 4.320 0.346 0.000 0.220 166 A C 1.790 179.392 177.584 0.029 0.000 1.185 166 A CA 1.979 54.037 52.037 0.035 0.000 0.639 166 A CB -0.510 18.509 19.000 0.031 0.000 0.820 166 A HN 0.816 nan 8.150 nan 0.000 0.451 167 N N 0.004 118.721 118.700 0.027 0.000 2.166 167 N HA -0.130 4.817 4.740 0.346 0.000 0.186 167 N C 1.353 176.877 175.510 0.024 0.000 1.019 167 N CA 1.488 54.552 53.050 0.022 0.000 0.856 167 N CB -0.583 37.916 38.487 0.020 0.000 0.993 167 N HN 0.340 nan 8.380 nan 0.000 0.426 168 L N 1.414 122.658 121.223 0.034 0.000 2.201 168 L HA 0.038 4.586 4.340 0.346 0.000 0.212 168 L C 2.536 179.432 176.870 0.044 0.000 1.105 168 L CA 1.003 55.868 54.840 0.041 0.000 0.775 168 L CB -0.668 41.423 42.059 0.054 0.000 0.913 168 L HN 0.116 nan 8.230 nan 0.000 0.440 169 R N -1.406 119.120 120.500 0.044 0.000 2.096 169 R HA -0.177 4.371 4.340 0.346 0.000 0.235 169 R C 2.225 178.537 176.300 0.020 0.000 1.127 169 R CA 1.506 57.633 56.100 0.044 0.000 0.968 169 R CB -0.360 29.965 30.300 0.043 0.000 0.861 169 R HN 0.335 nan 8.270 nan 0.000 0.440 170 M N 0.479 120.085 119.600 0.009 0.000 2.086 170 M HA -0.169 4.519 4.480 0.346 0.000 0.261 170 M C 2.080 178.377 176.300 -0.005 0.000 1.067 170 M CA 1.725 57.020 55.300 -0.008 0.000 1.116 170 M CB -0.019 32.576 32.600 -0.008 0.000 1.348 170 M HN 0.078 nan 8.290 nan 0.000 0.407 171 I N -0.277 120.300 120.570 0.011 0.000 2.226 171 I HA -0.331 4.046 4.170 0.346 0.000 0.245 171 I C 2.188 178.321 176.117 0.026 0.000 1.100 171 I CA 1.006 62.317 61.300 0.019 0.000 1.374 171 I CB -0.288 37.726 38.000 0.023 0.000 1.057 171 I HN 0.366 nan 8.210 nan 0.000 0.413 172 M N 0.407 120.027 119.600 0.033 0.000 2.288 172 M HA -0.084 4.604 4.480 0.346 0.000 0.266 172 M C 2.314 178.632 176.300 0.031 0.000 1.072 172 M CA 1.517 56.846 55.300 0.048 0.000 1.132 172 M CB -1.094 31.551 32.600 0.075 0.000 1.386 172 M HN 0.259 nan 8.290 nan 0.000 0.432 173 R N 0.629 121.127 120.500 -0.004 0.000 2.115 173 R HA 0.151 4.699 4.340 0.346 0.000 0.226 173 R C 2.079 178.292 176.300 -0.146 0.000 1.100 173 R CA 1.469 57.523 56.100 -0.077 0.000 0.980 173 R CB -1.566 28.667 30.300 -0.112 0.000 0.875 173 R HN 0.218 nan 8.270 nan 0.000 0.445 174 A N 1.299 124.061 122.820 -0.097 0.000 1.930 174 A HA -0.182 4.345 4.320 0.346 0.000 0.217 174 A C 2.199 179.766 177.584 -0.027 0.000 1.175 174 A CA 1.523 53.493 52.037 -0.113 0.000 0.627 174 A CB -0.527 18.497 19.000 0.039 0.000 0.815 174 A HN 0.548 nan 8.150 nan 0.000 0.443 175 E N -0.166 120.070 120.200 0.060 0.000 2.051 175 E HA -0.169 4.389 4.350 0.346 0.000 0.192 175 E C 1.829 178.471 176.600 0.070 0.000 0.991 175 E CA 1.407 57.872 56.400 0.108 0.000 0.799 175 E CB -0.220 29.527 29.700 0.079 0.000 0.748 175 E HN 0.663 nan 8.360 nan 0.000 0.449 176 I N 0.851 121.437 120.570 0.026 0.000 2.315 176 I HA -0.241 4.137 4.170 0.346 0.000 0.248 176 I C 2.647 178.767 176.117 0.004 0.000 1.117 176 I CA 0.946 62.273 61.300 0.045 0.000 1.404 176 I CB -0.264 37.756 38.000 0.035 0.000 1.071 176 I HN 0.109 nan 8.210 nan 0.000 0.419 177 K N 0.790 121.088 120.400 -0.171 0.000 2.009 177 K HA -0.246 4.282 4.320 0.346 0.000 0.210 177 K C 2.112 178.582 176.600 -0.217 0.000 1.049 177 K CA 1.990 58.080 56.287 -0.329 0.000 0.929 177 K CB -0.189 31.963 32.500 -0.580 0.000 0.714 177 K HN 0.403 nan 8.250 nan 0.000 0.440 178 H N -0.066 118.985 119.070 -0.031 0.000 2.357 178 H HA -0.115 4.650 4.556 0.348 0.000 0.301 178 H C 1.947 177.292 175.328 0.028 0.000 1.082 178 H CA 1.321 57.364 56.048 -0.008 0.000 1.342 178 H CB -0.008 29.745 29.762 -0.015 0.000 1.389 178 H HN 0.122 nan 8.280 nan 0.000 0.511 179 L N 0.731 122.045 121.223 0.151 0.000 1.989 179 L HA -0.224 4.324 4.340 0.346 0.000 0.211 179 L C 2.457 179.406 176.870 0.133 0.000 1.071 179 L CA 1.732 56.650 54.840 0.130 0.000 0.749 179 L CB -0.545 41.593 42.059 0.131 0.000 0.890 179 L HN 0.276 nan 8.230 nan 0.000 0.431 180 Q N -0.413 119.481 119.800 0.156 0.000 2.096 180 Q HA -0.277 4.271 4.340 0.346 0.000 0.204 180 Q C 2.209 178.294 176.000 0.142 0.000 0.982 180 Q CA 2.190 58.104 55.803 0.185 0.000 0.850 180 Q CB -0.236 28.684 28.738 0.302 0.000 0.901 180 Q HN 0.694 nan 8.270 nan 0.000 0.422 181 Q N -0.016 119.851 119.800 0.113 0.000 2.096 181 Q HA -0.226 4.322 4.340 0.346 0.000 0.208 181 Q C 1.962 178.009 176.000 0.080 0.000 0.993 181 Q CA 2.064 57.918 55.803 0.084 0.000 0.862 181 Q CB -0.028 28.753 28.738 0.071 0.000 0.915 181 Q HN 0.326 nan 8.270 nan 0.000 0.416 182 E N 0.014 120.265 120.200 0.085 0.000 2.107 182 E HA -0.072 4.486 4.350 0.346 0.000 0.191 182 E C 1.739 178.377 176.600 0.062 0.000 0.982 182 E CA 0.674 57.115 56.400 0.068 0.000 0.809 182 E CB 0.122 29.863 29.700 0.068 0.000 0.756 182 E HN 0.276 nan 8.360 nan 0.000 0.459 183 L N -1.274 119.993 121.223 0.073 0.000 2.240 183 L HA 0.128 4.676 4.340 0.346 0.000 0.211 183 L C 1.513 178.417 176.870 0.057 0.000 1.106 183 L CA 0.504 55.382 54.840 0.064 0.000 0.793 183 L CB -0.311 41.792 42.059 0.074 0.000 0.927 183 L HN 0.334 nan 8.230 nan 0.000 0.446 184 G N 1.263 110.103 108.800 0.066 0.000 2.203 184 G HA2 -0.307 3.861 3.960 0.346 0.000 0.263 184 G HA3 -0.307 3.861 3.960 0.346 0.000 0.263 184 G C 0.173 175.103 174.900 0.050 0.000 1.012 184 G CA 0.083 45.218 45.100 0.057 0.000 0.749 184 G HN 0.328 nan 8.290 nan 0.000 0.512 185 I N 1.795 122.398 120.570 0.055 0.000 2.325 185 I HA 0.192 4.570 4.170 0.346 0.000 0.291 185 I C 1.107 177.243 176.117 0.032 0.000 1.019 185 I CA -0.538 60.783 61.300 0.035 0.000 1.302 185 I CB 1.014 39.034 38.000 0.033 0.000 1.401 185 I HN 0.026 nan 8.210 nan 0.000 0.485 186 T N 4.865 119.420 114.554 0.001 0.000 2.819 186 T HA 0.001 4.559 4.350 0.346 0.000 0.282 186 T C 0.124 174.811 174.700 -0.022 0.000 1.013 186 T CA 0.309 62.400 62.100 -0.015 0.000 1.159 186 T CB -0.074 68.750 68.868 -0.074 0.000 1.007 186 T HN 0.587 nan 8.240 nan 0.000 0.514 187 S N 2.233 117.918 115.700 -0.024 0.000 2.571 187 S HA 0.561 5.238 4.470 0.346 0.000 0.284 187 S C -0.520 174.016 174.600 -0.106 0.000 1.128 187 S CA -0.807 57.352 58.200 -0.070 0.000 0.970 187 S CB 1.647 64.738 63.200 -0.182 0.000 1.039 187 S HN 0.503 nan 8.310 nan 0.000 0.485 188 V N 3.645 123.564 119.914 0.007 0.000 2.495 188 V HA 0.504 4.831 4.120 0.346 0.000 0.298 188 V C -1.367 174.821 176.094 0.155 0.000 1.031 188 V CA -0.667 61.683 62.300 0.083 0.000 0.871 188 V CB 1.459 33.368 31.823 0.143 0.000 0.988 188 V HN 0.910 nan 8.190 nan 0.000 0.432 189 Y N 3.599 123.912 120.300 0.021 0.000 2.327 189 Y HA 0.631 5.386 4.550 0.342 0.000 0.325 189 Y C -0.545 175.420 175.900 0.108 0.000 0.999 189 Y CA -0.675 57.465 58.100 0.067 0.000 1.195 189 Y CB 1.861 40.321 38.460 -0.000 0.000 1.132 189 Y HN 0.429 nan 8.280 nan 0.000 0.455 190 V N 5.831 125.773 119.914 0.047 0.000 2.406 190 V HA 0.457 4.785 4.120 0.346 0.000 0.272 190 V C -0.056 176.083 176.094 0.075 0.000 1.043 190 V CA 0.160 62.497 62.300 0.061 0.000 0.915 190 V CB 1.283 33.105 31.823 -0.001 0.000 0.988 190 V HN 0.839 nan 8.190 nan 0.000 0.466 191 T N 2.807 117.470 114.554 0.182 0.000 2.982 191 T HA 0.381 4.939 4.350 0.346 0.000 0.321 191 T C 0.283 175.101 174.700 0.197 0.000 1.229 191 T CA -0.394 61.806 62.100 0.167 0.000 1.044 191 T CB 1.076 70.097 68.868 0.255 0.000 1.184 191 T HN 0.952 nan 8.240 nan 0.000 0.477 192 H N 1.417 120.613 119.070 0.210 0.000 2.553 192 H HA 0.407 5.168 4.556 0.342 0.000 0.265 192 H C 0.225 175.707 175.328 0.256 0.000 0.964 192 H CA -0.149 56.067 56.048 0.280 0.000 1.156 192 H CB 0.335 30.230 29.762 0.221 0.000 1.411 192 H HN 0.283 nan 8.280 nan 0.000 0.558 193 D N 1.380 121.633 120.400 -0.246 0.000 2.359 193 D HA -0.015 4.832 4.640 0.346 0.000 0.230 193 D C 0.981 177.263 176.300 -0.030 0.000 1.118 193 D CA -0.381 53.513 54.000 -0.176 0.000 0.844 193 D CB 1.311 41.952 40.800 -0.265 0.000 1.059 193 D HN 0.579 nan 8.370 nan 0.000 0.493 194 Q N 3.816 123.583 119.800 -0.054 0.000 2.181 194 Q HA -0.162 4.386 4.340 0.346 0.000 0.205 194 Q C 1.600 177.583 176.000 -0.028 0.000 0.980 194 Q CA 1.912 57.709 55.803 -0.011 0.000 0.862 194 Q CB -0.414 28.270 28.738 -0.090 0.000 0.905 194 Q HN 0.334 nan 8.270 nan 0.000 0.429 195 A N 0.640 123.427 122.820 -0.056 0.000 1.933 195 A HA -0.218 4.310 4.320 0.346 0.000 0.218 195 A C 2.068 179.601 177.584 -0.085 0.000 1.175 195 A CA 1.470 53.469 52.037 -0.063 0.000 0.628 195 A CB -0.616 18.351 19.000 -0.055 0.000 0.814 195 A HN 0.540 nan 8.150 nan 0.000 0.444 196 E N -0.385 119.770 120.200 -0.074 0.000 2.031 196 E HA -0.115 4.443 4.350 0.346 0.000 0.193 196 E C 2.311 178.810 176.600 -0.169 0.000 0.994 196 E CA 1.020 57.356 56.400 -0.106 0.000 0.800 196 E CB -0.247 29.444 29.700 -0.015 0.000 0.752 196 E HN 0.572 nan 8.360 nan 0.000 0.447 197 A N 0.795 123.575 122.820 -0.067 0.000 1.908 197 A HA -0.214 4.314 4.320 0.346 0.000 0.218 197 A C 2.131 179.647 177.584 -0.113 0.000 1.181 197 A CA 1.527 53.531 52.037 -0.056 0.000 0.627 197 A CB -0.397 18.650 19.000 0.078 0.000 0.818 197 A HN 0.222 nan 8.150 nan 0.000 0.445 198 M N 0.158 119.706 119.600 -0.086 0.000 2.159 198 M HA -0.103 4.585 4.480 0.346 0.000 0.263 198 M C 2.234 178.436 176.300 -0.164 0.000 1.063 198 M CA 2.141 57.383 55.300 -0.097 0.000 1.110 198 M CB -1.631 30.928 32.600 -0.068 0.000 1.374 198 M HN 0.710 nan 8.290 nan 0.000 0.411 199 T N -3.339 111.095 114.554 -0.201 0.000 3.057 199 T HA 0.143 4.701 4.350 0.346 0.000 0.254 199 T C 1.682 176.167 174.700 -0.357 0.000 1.094 199 T CA 0.355 62.312 62.100 -0.238 0.000 1.088 199 T CB 0.058 68.807 68.868 -0.199 0.000 0.934 199 T HN 0.294 nan 8.240 nan 0.000 0.497 200 M N 0.728 120.035 119.600 -0.488 0.000 2.730 200 M HA 0.489 5.176 4.480 0.346 0.000 0.258 200 M C 1.250 176.921 176.300 -1.047 0.000 1.279 200 M CA 0.015 54.810 55.300 -0.842 0.000 1.183 200 M CB 0.369 32.310 32.600 -1.098 0.000 1.291 200 M HN 0.249 nan 8.290 nan 0.000 0.518 201 A N 0.046 122.458 122.820 -0.681 0.000 2.293 201 A HA 0.415 4.943 4.320 0.346 0.000 0.302 201 A C 1.089 178.551 177.584 -0.204 0.000 1.119 201 A CA -0.207 51.586 52.037 -0.407 0.000 0.823 201 A CB 0.835 19.805 19.000 -0.051 0.000 1.097 201 A HN 0.273 nan 8.150 nan 0.000 0.491 202 S N 1.305 116.966 115.700 -0.064 0.000 2.357 202 S HA 0.020 4.698 4.470 0.346 0.000 0.221 202 S C 0.951 175.522 174.600 -0.047 0.000 1.031 202 S CA 0.986 59.163 58.200 -0.038 0.000 0.982 202 S CB -0.127 63.087 63.200 0.024 0.000 0.853 202 S HN 0.710 nan 8.310 nan 0.000 0.458 203 R N -0.396 120.097 120.500 -0.011 0.000 2.725 203 R HA 0.627 5.174 4.340 0.346 0.000 0.277 203 R C -1.486 174.840 176.300 0.044 0.000 0.987 203 R CA -0.545 55.496 56.100 -0.098 0.000 0.901 203 R CB 1.866 31.959 30.300 -0.344 0.000 1.207 203 R HN 0.259 nan 8.270 nan 0.000 0.463 204 I N 1.562 122.154 120.570 0.038 0.000 2.418 204 I HA 0.386 4.764 4.170 0.346 0.000 0.287 204 I C -0.216 176.066 176.117 0.275 0.000 1.008 204 I CA -0.779 60.618 61.300 0.162 0.000 1.104 204 I CB 2.100 40.171 38.000 0.119 0.000 1.264 204 I HN 0.601 nan 8.210 nan 0.000 0.438 205 A N 6.893 129.892 122.820 0.299 0.000 2.279 205 A HA 0.608 5.135 4.320 0.346 0.000 0.306 205 A C -0.342 177.336 177.584 0.157 0.000 1.300 205 A CA -0.382 51.737 52.037 0.137 0.000 0.925 205 A CB 0.321 19.136 19.000 -0.309 0.000 1.152 205 A HN 0.477 nan 8.150 nan 0.000 0.544 206 V N 3.954 123.914 119.914 0.077 0.000 2.364 206 V HA 0.359 4.686 4.120 0.346 0.000 0.272 206 V C -0.568 175.558 176.094 0.054 0.000 1.036 206 V CA -0.094 62.302 62.300 0.161 0.000 0.880 206 V CB 0.154 32.079 31.823 0.169 0.000 0.991 206 V HN 0.689 nan 8.190 nan 0.000 0.460 207 F N 3.479 123.458 119.950 0.047 0.000 2.425 207 F HA 0.616 5.173 4.527 0.049 0.000 0.331 207 F C 0.422 176.168 175.800 -0.089 0.000 1.085 207 F CA -0.525 57.471 58.000 -0.008 0.000 1.028 207 F CB 1.675 40.670 39.000 -0.008 0.000 1.177 207 F HN 0.472 nan 8.300 nan 0.000 0.487 208 N N 1.430 120.100 118.700 -0.051 0.000 2.542 208 N HA 0.174 5.122 4.740 0.346 0.000 0.288 208 N C -1.327 174.069 175.510 -0.191 0.000 1.115 208 N CA -0.541 52.294 53.050 -0.357 0.000 0.924 208 N CB 1.081 38.947 38.487 -1.035 0.000 1.526 208 N HN 0.626 nan 8.380 nan 0.000 0.515 209 Q N 2.161 121.891 119.800 -0.117 0.000 2.453 209 Q HA -0.211 4.337 4.340 0.346 0.000 0.294 209 Q C 0.662 176.661 176.000 -0.002 0.000 1.295 209 Q CA 1.195 56.959 55.803 -0.064 0.000 0.853 209 Q CB -1.622 27.049 28.738 -0.112 0.000 1.193 209 Q HN 1.128 nan 8.270 nan 0.000 0.461 210 G N -1.174 107.674 108.800 0.081 0.000 2.176 210 G HA2 -0.286 3.881 3.960 0.346 0.000 0.253 210 G HA3 -0.286 3.881 3.960 0.346 0.000 0.253 210 G C -0.060 174.922 174.900 0.137 0.000 0.979 210 G CA 0.438 45.622 45.100 0.140 0.000 0.641 210 G HN 0.145 nan 8.290 nan 0.000 0.530 211 K N -0.222 120.211 120.400 0.056 0.000 2.207 211 K HA 0.599 5.127 4.320 0.346 0.000 0.255 211 K C -0.414 176.071 176.600 -0.191 0.000 0.941 211 K CA -1.176 55.089 56.287 -0.036 0.000 0.825 211 K CB 2.281 34.744 32.500 -0.062 0.000 1.119 211 K HN 0.199 nan 8.250 nan 0.000 0.430 212 L N 4.155 125.193 121.223 -0.309 0.000 2.363 212 L HA 0.045 4.592 4.340 0.346 0.000 0.286 212 L C 0.803 177.539 176.870 -0.224 0.000 1.106 212 L CA 0.346 54.885 54.840 -0.502 0.000 0.859 212 L CB 0.283 42.061 42.059 -0.468 0.000 1.223 212 L HN 0.480 nan 8.230 nan 0.000 0.446 213 V N 3.466 123.282 119.914 -0.164 0.000 2.379 213 V HA -0.045 4.282 4.120 0.346 0.000 0.245 213 V C 0.845 176.949 176.094 0.016 0.000 1.044 213 V CA 1.295 63.577 62.300 -0.030 0.000 1.036 213 V CB -0.659 31.204 31.823 0.066 0.000 0.664 213 V HN 0.889 nan 8.190 nan 0.000 0.453 214 Q N -1.494 118.320 119.800 0.022 0.000 2.386 214 Q HA 0.359 4.906 4.340 0.346 0.000 0.274 214 Q C -2.266 173.809 176.000 0.126 0.000 1.011 214 Q CA -0.670 55.179 55.803 0.075 0.000 0.867 214 Q CB 2.385 31.176 28.738 0.089 0.000 1.409 214 Q HN 0.261 nan 8.270 nan 0.000 0.395 215 Y N 1.847 122.134 120.300 -0.021 0.000 2.332 215 Y HA 0.779 5.549 4.550 0.366 0.000 0.326 215 Y C -0.709 175.201 175.900 0.016 0.000 0.978 215 Y CA 0.009 58.095 58.100 -0.023 0.000 1.205 215 Y CB 1.515 39.966 38.460 -0.015 0.000 1.131 215 Y HN 0.721 nan 8.280 nan 0.000 0.462 216 G N 2.093 110.769 108.800 -0.208 0.000 2.550 216 G HA2 0.416 4.584 3.960 0.346 0.000 0.293 216 G HA3 0.416 4.584 3.960 0.346 0.000 0.293 216 G C -0.919 173.874 174.900 -0.179 0.000 1.402 216 G CA -0.431 44.530 45.100 -0.232 0.000 0.784 216 G HN 0.671 nan 8.290 nan 0.000 0.482 217 T N -0.980 113.499 114.554 -0.125 0.000 2.802 217 T HA 0.385 4.942 4.350 0.346 0.000 0.305 217 T C -1.390 173.292 174.700 -0.029 0.000 1.053 217 T CA -0.592 61.460 62.100 -0.080 0.000 1.058 217 T CB 1.540 70.371 68.868 -0.062 0.000 0.988 217 T HN 0.123 nan 8.240 nan 0.000 0.539 218 P HA -0.118 nan 4.420 nan 0.000 0.216 218 P C 1.286 178.610 177.300 0.040 0.000 1.153 218 P CA 1.129 64.225 63.100 -0.007 0.000 0.858 218 P CB -0.005 31.658 31.700 -0.062 0.000 0.789 219 D N -0.580 119.831 120.400 0.019 0.000 2.123 219 D HA -0.167 4.681 4.640 0.346 0.000 0.196 219 D C 1.895 178.270 176.300 0.125 0.000 0.992 219 D CA 1.185 55.227 54.000 0.069 0.000 0.833 219 D CB -0.313 40.504 40.800 0.028 0.000 0.954 219 D HN 0.340 nan 8.370 nan 0.000 0.455 220 E N 0.263 120.504 120.200 0.069 0.000 2.031 220 E HA -0.139 4.418 4.350 0.346 0.000 0.193 220 E C 2.386 179.036 176.600 0.084 0.000 0.994 220 E CA 1.245 57.682 56.400 0.062 0.000 0.800 220 E CB -0.008 29.702 29.700 0.016 0.000 0.752 220 E HN 0.236 nan 8.360 nan 0.000 0.447 221 V N -0.752 119.215 119.914 0.088 0.000 2.626 221 V HA -0.220 4.108 4.120 0.346 0.000 0.252 221 V C 2.021 178.192 176.094 0.129 0.000 1.067 221 V CA 1.519 63.877 62.300 0.098 0.000 1.081 221 V CB -0.771 31.110 31.823 0.098 0.000 0.686 221 V HN 0.253 nan 8.190 nan 0.000 0.468 222 Y N 1.743 122.071 120.300 0.047 0.000 2.201 222 Y HA 0.035 4.791 4.550 0.344 0.000 0.292 222 Y C 2.294 178.262 175.900 0.114 0.000 1.119 222 Y CA 1.947 60.088 58.100 0.069 0.000 1.127 222 Y CB -0.185 38.308 38.460 0.056 0.000 1.019 222 Y HN 0.209 nan 8.280 nan 0.000 0.514 223 D N -0.330 120.208 120.400 0.231 0.000 2.117 223 D HA -0.058 4.790 4.640 0.346 0.000 0.198 223 D C 0.449 176.828 176.300 0.131 0.000 0.982 223 D CA 1.508 55.609 54.000 0.168 0.000 0.828 223 D CB -0.099 40.810 40.800 0.182 0.000 0.967 223 D HN 0.144 nan 8.370 nan 0.000 0.464 224 S N 1.565 117.312 115.700 0.078 0.000 2.060 224 S HA 0.248 4.925 4.470 0.346 0.000 0.156 224 S C -2.590 172.013 174.600 0.005 0.000 1.690 224 S CA -1.089 57.139 58.200 0.048 0.000 1.238 224 S CB 1.872 65.104 63.200 0.054 0.000 1.150 224 S HN 0.082 nan 8.310 nan 0.000 0.437 225 P HA 0.164 nan 4.420 nan 0.000 0.271 225 P C 0.532 177.860 177.300 0.046 0.000 1.216 225 P CA -0.249 62.847 63.100 -0.006 0.000 0.771 225 P CB 1.155 32.836 31.700 -0.032 0.000 0.864 226 K N 3.601 124.049 120.400 0.080 0.000 2.097 226 K HA -0.114 4.413 4.320 0.346 0.000 0.206 226 K C 0.917 177.596 176.600 0.131 0.000 1.049 226 K CA 1.299 57.640 56.287 0.091 0.000 0.933 226 K CB 0.067 32.619 32.500 0.086 0.000 0.717 226 K HN 0.735 nan 8.250 nan 0.000 0.442 227 N N -3.375 115.424 118.700 0.165 0.000 3.106 227 N HA 0.081 5.029 4.740 0.346 0.000 0.253 227 N C 0.296 175.873 175.510 0.111 0.000 1.506 227 N CA -0.730 52.431 53.050 0.185 0.000 0.876 227 N CB 0.377 38.934 38.487 0.117 0.000 1.452 227 N HN -0.238 nan 8.380 nan 0.000 0.542 228 M N -0.363 119.140 119.600 -0.161 0.000 2.108 228 M HA -0.108 4.580 4.480 0.346 0.000 0.261 228 M C 1.853 178.060 176.300 -0.155 0.000 1.066 228 M CA 1.976 56.943 55.300 -0.554 0.000 1.107 228 M CB -0.539 31.479 32.600 -0.970 0.000 1.356 228 M HN 0.558 nan 8.290 nan 0.000 0.406 229 F N 1.105 120.976 119.950 -0.132 0.000 2.065 229 F HA -0.222 4.521 4.527 0.360 0.000 0.298 229 F C 2.053 177.912 175.800 0.098 0.000 1.112 229 F CA 1.809 59.802 58.000 -0.012 0.000 1.212 229 F CB -0.539 38.441 39.000 -0.034 0.000 0.975 229 F HN -0.174 nan 8.300 nan 0.000 0.476 230 V N 0.784 120.666 119.914 -0.054 0.000 2.332 230 V HA -0.313 4.015 4.120 0.346 0.000 0.248 230 V C 2.786 178.859 176.094 -0.035 0.000 1.055 230 V CA 1.819 64.070 62.300 -0.082 0.000 1.038 230 V CB -1.826 30.038 31.823 0.070 0.000 0.651 230 V HN 0.525 nan 8.190 nan 0.000 0.450 231 A N 0.776 123.623 122.820 0.045 0.000 1.972 231 A HA -0.190 4.337 4.320 0.346 0.000 0.219 231 A C 2.489 180.109 177.584 0.061 0.000 1.169 231 A CA 2.126 54.208 52.037 0.076 0.000 0.635 231 A CB -0.628 18.509 19.000 0.228 0.000 0.810 231 A HN 0.702 nan 8.150 nan 0.000 0.446 232 S N -2.586 113.206 115.700 0.153 0.000 2.496 232 S HA 0.067 4.745 4.470 0.346 0.000 0.224 232 S C 1.418 176.025 174.600 0.013 0.000 0.996 232 S CA 0.889 59.175 58.200 0.143 0.000 0.927 232 S CB -0.386 62.983 63.200 0.281 0.000 0.774 232 S HN 0.415 nan 8.310 nan 0.000 0.524 233 F N 1.180 120.980 119.950 -0.250 0.000 2.694 233 F HA 0.509 5.259 4.527 0.371 0.000 0.292 233 F C 0.253 175.994 175.800 -0.099 0.000 1.121 233 F CA -0.598 57.255 58.000 -0.245 0.000 1.352 233 F CB 0.494 39.188 39.000 -0.510 0.000 1.107 233 F HN 0.076 nan 8.300 nan 0.000 0.597 234 I N 1.081 121.666 120.570 0.025 0.000 2.353 234 I HA 0.506 4.884 4.170 0.346 0.000 0.293 234 I C 0.546 176.696 176.117 0.054 0.000 0.992 234 I CA -0.097 61.239 61.300 0.060 0.000 1.268 234 I CB 0.345 38.426 38.000 0.135 0.000 1.387 234 I HN 0.223 nan 8.210 nan 0.000 0.478 235 G N 5.098 113.934 108.800 0.061 0.000 2.675 235 G HA2 -0.164 4.004 3.960 0.346 0.000 0.686 235 G HA3 -0.164 4.004 3.960 0.346 0.000 0.686 235 G C -0.946 173.954 174.900 0.000 0.000 1.215 235 G CA -0.845 44.304 45.100 0.083 0.000 0.777 235 G HN 0.806 nan 8.290 nan 0.000 0.638 236 N N 1.374 120.092 118.700 0.031 0.000 2.577 236 N HA 0.661 5.609 4.740 0.346 0.000 0.275 236 N C -2.373 173.165 175.510 0.046 0.000 1.091 236 N CA -1.354 51.696 53.050 0.000 0.000 0.843 236 N CB 1.998 40.476 38.487 -0.014 0.000 1.295 236 N HN 0.445 nan 8.380 nan 0.000 0.530 237 P HA 0.348 nan 4.420 nan 0.000 0.274 237 P C -2.507 174.752 177.300 -0.068 0.000 1.237 237 P CA -0.922 62.117 63.100 -0.103 0.000 0.793 237 P CB 0.431 32.020 31.700 -0.185 0.000 0.977 238 P HA 0.083 nan 4.420 nan 0.000 0.307 238 P C -0.532 176.672 177.300 -0.159 0.000 1.306 238 P CA -0.173 62.870 63.100 -0.095 0.000 0.742 238 P CB 0.045 31.684 31.700 -0.100 0.000 1.349 239 T N 0.981 115.390 114.554 -0.241 0.000 2.928 239 T HA 0.094 4.651 4.350 0.346 0.000 0.305 239 T C 0.252 174.560 174.700 -0.653 0.000 1.035 239 T CA 0.289 62.149 62.100 -0.400 0.000 1.145 239 T CB -0.978 67.617 68.868 -0.456 0.000 0.963 239 T HN 0.296 nan 8.240 nan 0.000 0.545 240 N N 1.788 120.223 118.700 -0.441 0.000 2.472 240 N HA 0.401 5.348 4.740 0.346 0.000 0.277 240 N C -0.910 174.347 175.510 -0.421 0.000 1.081 240 N CA -0.314 52.525 53.050 -0.353 0.000 0.973 240 N CB 0.535 38.939 38.487 -0.138 0.000 1.105 240 N HN 0.464 nan 8.380 nan 0.000 0.470 241 F N 1.775 121.751 119.950 0.043 0.000 2.420 241 F HA 0.467 5.201 4.527 0.345 0.000 0.342 241 F C -0.344 175.516 175.800 0.100 0.000 1.113 241 F CA -1.034 57.006 58.000 0.066 0.000 1.059 241 F CB 0.899 39.892 39.000 -0.010 0.000 1.128 241 F HN 0.113 nan 8.300 nan 0.000 0.475 242 L N 4.479 125.908 121.223 0.344 0.000 2.372 242 L HA 0.493 5.040 4.340 0.346 0.000 0.273 242 L C -0.166 176.952 176.870 0.414 0.000 0.989 242 L CA -0.498 54.549 54.840 0.345 0.000 0.841 242 L CB 1.488 43.794 42.059 0.413 0.000 1.225 242 L HN 0.554 nan 8.230 nan 0.000 0.414 243 R N 1.789 122.454 120.500 0.274 0.000 2.553 243 R HA 0.502 5.049 4.340 0.346 0.000 0.263 243 R C -0.504 175.887 176.300 0.152 0.000 1.066 243 R CA -0.771 55.458 56.100 0.216 0.000 1.135 243 R CB 0.521 30.887 30.300 0.110 0.000 1.148 243 R HN 0.601 nan 8.270 nan 0.000 0.558 244 D N -0.267 120.204 120.400 0.118 0.000 2.947 244 D HA -0.169 4.679 4.640 0.346 0.000 0.224 244 D C -0.992 175.266 176.300 -0.069 0.000 1.132 244 D CA 0.917 54.923 54.000 0.010 0.000 0.801 244 D CB -1.367 39.397 40.800 -0.060 0.000 1.097 244 D HN 0.268 nan 8.370 nan 0.000 0.431 245 F N 1.220 121.202 119.950 0.053 0.000 2.420 245 F HA 0.270 5.004 4.527 0.345 0.000 0.352 245 F C 1.305 177.128 175.800 0.039 0.000 1.108 245 F CA -0.018 58.010 58.000 0.047 0.000 1.162 245 F CB 1.149 40.182 39.000 0.056 0.000 1.118 245 F HN -0.324 nan 8.300 nan 0.000 0.510 246 S N 2.670 118.465 115.700 0.158 0.000 2.562 246 S HA 0.547 5.225 4.470 0.346 0.000 0.275 246 S C -0.431 174.246 174.600 0.127 0.000 1.281 246 S CA -0.734 57.531 58.200 0.108 0.000 1.045 246 S CB 1.388 64.620 63.200 0.053 0.000 0.962 246 S HN 0.297 nan 8.310 nan 0.000 0.503 247 V N 3.243 123.211 119.914 0.090 0.000 2.459 247 V HA 0.758 5.086 4.120 0.346 0.000 0.295 247 V C 0.047 176.170 176.094 0.048 0.000 1.029 247 V CA -0.426 61.917 62.300 0.071 0.000 0.874 247 V CB 1.507 33.365 31.823 0.059 0.000 0.985 247 V HN 1.042 nan 8.190 nan 0.000 0.438 248 S N 3.309 119.034 115.700 0.041 0.000 2.671 248 S HA 0.821 5.499 4.470 0.346 0.000 0.277 248 S C -1.234 173.378 174.600 0.021 0.000 1.165 248 S CA -0.837 57.380 58.200 0.029 0.000 0.822 248 S CB 2.015 65.232 63.200 0.029 0.000 1.150 248 S HN 0.377 nan 8.310 nan 0.000 0.479 249 V N 1.128 121.051 119.914 0.016 0.000 2.448 249 V HA 0.567 4.894 4.120 0.346 0.000 0.295 249 V C -0.760 175.340 176.094 0.010 0.000 1.025 249 V CA -0.376 61.931 62.300 0.010 0.000 0.859 249 V CB 1.202 33.029 31.823 0.007 0.000 0.988 249 V HN 0.936 nan 8.190 nan 0.000 0.431 250 E N 3.960 124.166 120.200 0.009 0.000 2.216 250 E HA 0.375 4.932 4.350 0.346 0.000 0.260 250 E C -0.266 176.337 176.600 0.004 0.000 0.880 250 E CA -0.658 55.746 56.400 0.007 0.000 0.765 250 E CB 1.151 30.857 29.700 0.010 0.000 1.174 250 E HN 0.632 nan 8.360 nan 0.000 0.417 251 N N 3.754 122.455 118.700 0.003 0.000 2.727 251 N HA -0.259 4.689 4.740 0.346 0.000 0.251 251 N C -0.551 174.958 175.510 -0.001 0.000 1.040 251 N CA 1.452 54.503 53.050 0.001 0.000 0.712 251 N CB -0.830 37.657 38.487 0.000 0.000 0.912 251 N HN 0.892 nan 8.380 nan 0.000 0.545 252 K N -3.243 117.157 120.400 -0.001 0.000 3.606 252 K HA -0.275 4.252 4.320 0.346 0.000 0.289 252 K C -0.284 176.313 176.600 -0.004 0.000 1.221 252 K CA 1.665 57.950 56.287 -0.003 0.000 1.028 252 K CB -0.827 31.670 32.500 -0.004 0.000 1.299 252 K HN 0.496 nan 8.250 nan 0.000 0.454 253 Q N 0.762 120.560 119.800 -0.004 0.000 2.235 253 Q HA 0.310 4.858 4.340 0.346 0.000 0.256 253 Q C -0.188 175.810 176.000 -0.003 0.000 0.951 253 Q CA -0.107 55.693 55.803 -0.006 0.000 0.890 253 Q CB 1.625 30.359 28.738 -0.007 0.000 1.279 253 Q HN -0.015 nan 8.270 nan 0.000 0.444 254 T N 2.957 117.507 114.554 -0.007 0.000 2.743 254 T HA 0.442 4.999 4.350 0.346 0.000 0.293 254 T C 0.229 174.930 174.700 0.001 0.000 0.945 254 T CA -0.389 61.710 62.100 -0.003 0.000 1.030 254 T CB 0.215 69.077 68.868 -0.011 0.000 0.912 254 T HN 0.250 nan 8.240 nan 0.000 0.483 255 I N 4.437 125.016 120.570 0.016 0.000 2.412 255 I HA 0.453 4.831 4.170 0.346 0.000 0.296 255 I C -0.180 175.969 176.117 0.053 0.000 0.987 255 I CA -0.942 60.376 61.300 0.029 0.000 1.180 255 I CB 1.473 39.493 38.000 0.034 0.000 1.340 255 I HN 0.461 nan 8.210 nan 0.000 0.455 256 L N 5.759 127.026 121.223 0.074 0.000 2.333 256 L HA 0.546 5.094 4.340 0.346 0.000 0.280 256 L C -0.218 176.817 176.870 0.275 0.000 1.004 256 L CA -0.653 54.281 54.840 0.157 0.000 0.820 256 L CB 1.635 43.718 42.059 0.039 0.000 1.247 256 L HN 0.514 nan 8.230 nan 0.000 0.416 257 K N 3.504 124.089 120.400 0.308 0.000 2.427 257 K HA 0.646 5.174 4.320 0.346 0.000 0.252 257 K C -1.034 175.588 176.600 0.036 0.000 0.931 257 K CA -0.893 55.513 56.287 0.199 0.000 0.793 257 K CB 3.238 35.793 32.500 0.091 0.000 1.211 257 K HN 0.448 nan 8.250 nan 0.000 0.426 258 R N 3.065 123.475 120.500 -0.151 0.000 2.531 258 R HA 0.081 4.629 4.340 0.346 0.000 0.293 258 R C -0.874 175.305 176.300 -0.201 0.000 1.124 258 R CA -0.106 55.760 56.100 -0.390 0.000 0.945 258 R CB 0.572 30.211 30.300 -1.101 0.000 1.195 258 R HN 0.801 nan 8.270 nan 0.000 0.433 259 D N 1.532 121.859 120.400 -0.123 0.000 3.771 259 D HA -0.317 4.531 4.640 0.346 0.000 0.145 259 D C 0.622 176.908 176.300 -0.024 0.000 0.892 259 D CA 2.072 56.034 54.000 -0.063 0.000 1.080 259 D CB -0.532 40.229 40.800 -0.065 0.000 0.498 259 D HN 0.834 nan 8.370 nan 0.000 0.499 260 D N 1.260 121.657 120.400 -0.005 0.000 2.317 260 D HA -0.028 4.820 4.640 0.346 0.000 0.211 260 D C 0.797 177.127 176.300 0.050 0.000 0.966 260 D CA 0.337 54.352 54.000 0.025 0.000 0.876 260 D CB -0.052 40.769 40.800 0.035 0.000 0.927 260 D HN 0.207 nan 8.370 nan 0.000 0.519 261 V N 1.827 121.776 119.914 0.057 0.000 2.455 261 V HA 0.200 4.528 4.120 0.346 0.000 0.273 261 V C 0.158 176.346 176.094 0.156 0.000 1.045 261 V CA -0.667 61.708 62.300 0.125 0.000 0.976 261 V CB 0.918 32.851 31.823 0.182 0.000 0.993 261 V HN 0.115 nan 8.190 nan 0.000 0.475 262 I N 6.760 127.413 120.570 0.137 0.000 2.436 262 I HA 0.622 5.000 4.170 0.346 0.000 0.289 262 I C -0.724 175.455 176.117 0.105 0.000 1.010 262 I CA -0.080 61.291 61.300 0.118 0.000 1.098 262 I CB 1.292 39.334 38.000 0.070 0.000 1.266 262 I HN 0.538 nan 8.210 nan 0.000 0.434 263 I N 7.521 128.149 120.570 0.097 0.000 2.468 263 I HA 0.365 4.743 4.170 0.346 0.000 0.284 263 I C -0.683 175.442 176.117 0.014 0.000 1.038 263 I CA -0.710 60.612 61.300 0.036 0.000 1.083 263 I CB 1.506 39.495 38.000 -0.019 0.000 1.223 263 I HN 0.524 nan 8.210 nan 0.000 0.443 264 K N 7.694 128.097 120.400 0.005 0.000 2.262 264 K HA 0.508 5.036 4.320 0.346 0.000 0.282 264 K C -0.770 175.818 176.600 -0.021 0.000 1.066 264 K CA -0.510 55.775 56.287 -0.003 0.000 0.901 264 K CB 0.827 33.327 32.500 0.000 0.000 1.089 264 K HN 0.574 nan 8.250 nan 0.000 0.476 265 L N 7.222 128.427 121.223 -0.029 0.000 2.416 265 L HA 0.117 4.664 4.340 0.346 0.000 0.272 265 L C -1.129 175.721 176.870 -0.034 0.000 1.161 265 L CA -1.506 53.309 54.840 -0.042 0.000 0.845 265 L CB 0.739 42.769 42.059 -0.050 0.000 1.119 265 L HN 0.691 nan 8.230 nan 0.000 0.464 266 P HA -0.092 nan 4.420 nan 0.000 0.215 266 P C -0.004 177.278 177.300 -0.029 0.000 1.157 266 P CA 1.188 64.268 63.100 -0.032 0.000 0.859 266 P CB 0.365 32.043 31.700 -0.037 0.000 0.786 267 E N 0.053 120.232 120.200 -0.034 0.000 2.202 267 E HA 0.379 4.937 4.350 0.346 0.000 0.272 267 E C -2.483 174.100 176.600 -0.028 0.000 0.951 267 E CA -2.706 53.676 56.400 -0.030 0.000 0.813 267 E CB 0.327 30.007 29.700 -0.033 0.000 1.151 267 E HN 0.032 nan 8.360 nan 0.000 0.398 268 P HA -0.066 nan 4.420 nan 0.000 0.260 268 P C -1.181 176.105 177.300 -0.024 0.000 1.172 268 P CA 0.375 63.464 63.100 -0.020 0.000 0.760 268 P CB 0.360 32.051 31.700 -0.015 0.000 0.773 269 V N 3.470 123.370 119.914 -0.024 0.000 2.709 269 V HA 0.256 4.584 4.120 0.346 0.000 0.308 269 V C -0.195 175.887 176.094 -0.019 0.000 1.062 269 V CA -0.527 61.757 62.300 -0.027 0.000 0.901 269 V CB 2.319 34.118 31.823 -0.039 0.000 1.003 269 V HN 0.338 nan 8.190 nan 0.000 0.425 270 D N 2.904 123.294 120.400 -0.017 0.000 2.380 270 D HA 0.439 5.287 4.640 0.346 0.000 0.230 270 D C -0.708 175.586 176.300 -0.010 0.000 1.154 270 D CA 0.209 54.202 54.000 -0.010 0.000 0.859 270 D CB 1.271 42.067 40.800 -0.007 0.000 1.045 270 D HN 0.251 nan 8.370 nan 0.000 0.495 271 V N 5.206 125.117 119.914 -0.006 0.000 2.378 271 V HA 0.234 4.562 4.120 0.346 0.000 0.288 271 V C 0.773 176.871 176.094 0.007 0.000 1.016 271 V CA -0.667 61.632 62.300 -0.002 0.000 0.840 271 V CB 1.645 33.466 31.823 -0.002 0.000 0.994 271 V HN 0.387 nan 8.190 nan 0.000 0.431 272 K N 3.841 124.247 120.400 0.010 0.000 2.404 272 K HA 0.397 4.924 4.320 0.346 0.000 0.194 272 K C -0.013 176.598 176.600 0.019 0.000 1.023 272 K CA 0.325 56.620 56.287 0.013 0.000 1.094 272 K CB 0.158 32.665 32.500 0.012 0.000 0.841 272 K HN 0.519 nan 8.250 nan 0.000 0.523 273 L N 0.491 121.728 121.223 0.025 0.000 2.352 273 L HA 0.318 4.865 4.340 0.346 0.000 0.269 273 L C 1.057 177.949 176.870 0.037 0.000 1.034 273 L CA -0.812 54.048 54.840 0.033 0.000 0.806 273 L CB 1.245 43.329 42.059 0.042 0.000 1.244 273 L HN -0.118 nan 8.230 nan 0.000 0.447 274 K N 0.251 120.674 120.400 0.038 0.000 2.314 274 K HA 0.165 4.693 4.320 0.346 0.000 0.198 274 K C -0.168 176.466 176.600 0.057 0.000 1.045 274 K CA 0.573 56.886 56.287 0.042 0.000 0.988 274 K CB 0.466 32.986 32.500 0.033 0.000 0.783 274 K HN 0.478 nan 8.250 nan 0.000 0.484 275 E N 1.064 121.303 120.200 0.063 0.000 2.256 275 E HA 0.297 4.855 4.350 0.346 0.000 0.268 275 E C -0.768 175.894 176.600 0.104 0.000 0.877 275 E CA -0.639 55.812 56.400 0.084 0.000 0.757 275 E CB 2.407 32.145 29.700 0.064 0.000 1.183 275 E HN -0.105 nan 8.360 nan 0.000 0.418 276 V N -1.138 118.866 119.914 0.150 0.000 3.078 276 V HA 0.644 4.972 4.120 0.346 0.000 0.311 276 V C -0.384 175.853 176.094 0.237 0.000 1.138 276 V CA -0.981 61.419 62.300 0.167 0.000 1.007 276 V CB 1.881 33.780 31.823 0.128 0.000 1.045 276 V HN 0.291 nan 8.190 nan 0.000 0.432 277 V N 2.285 122.360 119.914 0.269 0.000 2.465 277 V HA 0.485 4.813 4.120 0.346 0.000 0.279 277 V C 0.205 176.537 176.094 0.397 0.000 1.045 277 V CA -0.450 62.064 62.300 0.356 0.000 0.938 277 V CB 1.372 33.392 31.823 0.330 0.000 0.986 277 V HN 0.753 nan 8.190 nan 0.000 0.467 278 V N 3.680 123.782 119.914 0.313 0.000 2.439 278 V HA 0.677 5.005 4.120 0.346 0.000 0.282 278 V C 0.763 177.060 176.094 0.338 0.000 1.039 278 V CA -0.101 62.284 62.300 0.143 0.000 0.913 278 V CB 1.580 33.260 31.823 -0.237 0.000 0.983 278 V HN 1.009 nan 8.190 nan 0.000 0.460 279 G N 4.877 113.893 108.800 0.360 0.000 2.478 279 G HA2 0.724 4.891 3.960 0.346 0.000 0.317 279 G HA3 0.724 4.891 3.960 0.346 0.000 0.317 279 G C -1.009 173.968 174.900 0.128 0.000 1.259 279 G CA -0.414 44.910 45.100 0.373 0.000 0.933 279 G HN 0.612 nan 8.290 nan 0.000 0.478 280 I N 2.502 123.084 120.570 0.020 0.000 2.439 280 I HA 0.323 4.701 4.170 0.346 0.000 0.283 280 I C 0.364 176.474 176.117 -0.011 0.000 1.023 280 I CA -0.735 60.571 61.300 0.011 0.000 1.100 280 I CB 1.803 39.803 38.000 0.000 0.000 1.238 280 I HN 0.301 nan 8.210 nan 0.000 0.445 281 R N 6.464 126.995 120.500 0.051 0.000 2.491 281 R HA 0.157 4.705 4.340 0.346 0.000 0.283 281 R C -1.565 174.738 176.300 0.005 0.000 1.072 281 R CA -1.377 54.732 56.100 0.015 0.000 1.048 281 R CB 0.478 30.805 30.300 0.046 0.000 0.983 281 R HN 0.290 nan 8.270 nan 0.000 0.450 282 P HA -0.260 nan 4.420 nan 0.000 0.216 282 P C 0.902 178.295 177.300 0.156 0.000 1.154 282 P CA 1.446 64.532 63.100 -0.023 0.000 0.865 282 P CB 0.139 31.717 31.700 -0.203 0.000 0.789 283 E N -1.645 118.666 120.200 0.185 0.000 2.427 283 E HA -0.161 4.397 4.350 0.346 0.000 0.196 283 E C 0.442 177.001 176.600 -0.069 0.000 1.028 283 E CA 1.062 57.512 56.400 0.084 0.000 0.864 283 E CB -0.857 28.771 29.700 -0.120 0.000 0.813 283 E HN 0.425 nan 8.360 nan 0.000 0.514 284 H N 0.051 119.189 119.070 0.114 0.000 2.503 284 H HA 0.347 5.110 4.556 0.345 0.000 0.296 284 H C -0.547 174.802 175.328 0.035 0.000 1.097 284 H CA -0.533 55.547 56.048 0.054 0.000 1.055 284 H CB -0.387 29.388 29.762 0.022 0.000 1.580 284 H HN 0.076 nan 8.280 nan 0.000 0.546 285 C N 1.394 120.775 119.300 0.135 0.000 2.880 285 C HA 0.589 5.257 4.460 0.346 0.000 0.320 285 C C -0.961 174.079 174.990 0.085 0.000 1.176 285 C CA -0.742 58.330 59.018 0.091 0.000 1.390 285 C CB 1.449 29.227 27.740 0.064 0.000 1.846 285 C HN 0.428 nan 8.230 nan 0.000 0.478 286 R N 3.537 124.081 120.500 0.073 0.000 2.803 286 R HA 0.653 5.201 4.340 0.346 0.000 0.276 286 R C -1.234 175.109 176.300 0.072 0.000 0.978 286 R CA -0.636 55.506 56.100 0.071 0.000 0.939 286 R CB 1.584 31.921 30.300 0.062 0.000 1.179 286 R HN 0.705 nan 8.270 nan 0.000 0.472 287 I N 0.722 121.335 120.570 0.071 0.000 2.321 287 I HA 0.152 4.530 4.170 0.346 0.000 0.291 287 I C 0.347 176.521 176.117 0.095 0.000 0.998 287 I CA -0.171 61.176 61.300 0.078 0.000 1.227 287 I CB 1.766 39.800 38.000 0.058 0.000 1.368 287 I HN 0.340 nan 8.210 nan 0.000 0.466 288 S N 5.585 121.369 115.700 0.141 0.000 2.454 288 S HA 0.410 5.087 4.470 0.346 0.000 0.306 288 S C 1.009 175.758 174.600 0.249 0.000 1.100 288 S CA -0.723 57.572 58.200 0.159 0.000 1.087 288 S CB 1.057 64.337 63.200 0.133 0.000 1.019 288 S HN 0.628 nan 8.310 nan 0.000 0.480 289 R N 1.928 122.537 120.500 0.183 0.000 2.189 289 R HA 0.092 4.640 4.340 0.346 0.000 0.218 289 R C 0.812 177.302 176.300 0.316 0.000 1.074 289 R CA 0.666 56.889 56.100 0.204 0.000 0.991 289 R CB 0.079 30.447 30.300 0.113 0.000 0.883 289 R HN 0.669 nan 8.270 nan 0.000 0.457 290 E N 1.661 121.980 120.200 0.198 0.000 2.231 290 E HA 0.110 4.668 4.350 0.346 0.000 0.277 290 E C -0.797 175.590 176.600 -0.355 0.000 0.999 290 E CA -0.693 55.720 56.400 0.021 0.000 0.827 290 E CB 1.165 30.852 29.700 -0.022 0.000 1.101 290 E HN -0.066 nan 8.360 nan 0.000 0.393 291 R N 2.988 123.012 120.500 -0.792 0.000 2.404 291 R HA 0.124 4.672 4.340 0.346 0.000 0.315 291 R C -0.179 175.782 176.300 -0.564 0.000 1.032 291 R CA -0.117 55.189 56.100 -1.323 0.000 0.992 291 R CB 0.084 29.832 30.300 -0.920 0.000 0.959 291 R HN 0.382 nan 8.270 nan 0.000 0.428 292 V N 0.275 119.927 119.914 -0.437 0.000 3.126 292 V HA 0.475 4.803 4.120 0.346 0.000 0.314 292 V C -0.095 175.924 176.094 -0.126 0.000 1.138 292 V CA -1.157 61.026 62.300 -0.194 0.000 1.034 292 V CB 1.714 33.474 31.823 -0.106 0.000 1.075 292 V HN 0.762 nan 8.190 nan 0.000 0.442 293 E N 1.449 121.607 120.200 -0.071 0.000 2.415 293 E HA 0.095 4.653 4.350 0.346 0.000 0.262 293 E C 0.055 176.648 176.600 -0.011 0.000 1.038 293 E CA 0.532 56.911 56.400 -0.036 0.000 0.921 293 E CB 0.127 29.811 29.700 -0.027 0.000 0.950 293 E HN 0.875 nan 8.360 nan 0.000 0.438 294 N N 1.150 119.856 118.700 0.010 0.000 2.741 294 N HA -0.189 4.759 4.740 0.346 0.000 0.250 294 N C -0.886 174.650 175.510 0.044 0.000 1.115 294 N CA 1.262 54.326 53.050 0.023 0.000 0.724 294 N CB -1.686 36.803 38.487 0.003 0.000 1.090 294 N HN 0.485 nan 8.380 nan 0.000 0.558 295 S N -0.577 115.165 115.700 0.070 0.000 2.681 295 S HA 0.833 5.510 4.470 0.346 0.000 0.299 295 S C 0.063 174.771 174.600 0.181 0.000 1.113 295 S CA -0.838 57.436 58.200 0.124 0.000 1.013 295 S CB 2.369 65.656 63.200 0.145 0.000 1.076 295 S HN 0.187 nan 8.310 nan 0.000 0.534 296 I N 1.786 122.475 120.570 0.198 0.000 2.410 296 I HA 0.401 4.779 4.170 0.346 0.000 0.286 296 I C -2.646 173.561 176.117 0.150 0.000 1.009 296 I CA -2.532 58.877 61.300 0.181 0.000 1.111 296 I CB 2.174 40.266 38.000 0.154 0.000 1.262 296 I HN 0.443 nan 8.210 nan 0.000 0.443 297 P HA 0.303 nan 4.420 nan 0.000 0.268 297 P C -0.072 177.151 177.300 -0.129 0.000 1.205 297 P CA -0.083 62.954 63.100 -0.106 0.000 0.771 297 P CB 0.916 32.594 31.700 -0.036 0.000 0.858 298 G N 0.274 108.933 108.800 -0.235 0.000 2.550 298 G HA2 0.459 4.627 3.960 0.346 0.000 0.293 298 G HA3 0.459 4.627 3.960 0.346 0.000 0.293 298 G C -1.835 172.974 174.900 -0.151 0.000 1.402 298 G CA -0.417 44.599 45.100 -0.140 0.000 0.784 298 G HN 0.495 nan 8.290 nan 0.000 0.482 299 V N -0.074 119.797 119.914 -0.072 0.000 2.667 299 V HA 0.592 4.920 4.120 0.346 0.000 0.308 299 V C 0.132 176.236 176.094 0.017 0.000 1.048 299 V CA -0.671 61.611 62.300 -0.031 0.000 0.928 299 V CB 1.805 33.639 31.823 0.018 0.000 1.004 299 V HN 0.672 nan 8.190 nan 0.000 0.444 300 V N 7.455 127.378 119.914 0.015 0.000 2.450 300 V HA 0.006 4.334 4.120 0.346 0.000 0.281 300 V C 0.513 176.667 176.094 0.099 0.000 1.019 300 V CA 0.639 62.964 62.300 0.042 0.000 1.062 300 V CB 0.117 31.949 31.823 0.015 0.000 0.979 300 V HN 0.985 nan 8.190 nan 0.000 0.477 301 Y N 5.552 125.832 120.300 -0.032 0.000 2.266 301 Y HA 0.421 5.178 4.550 0.346 0.000 0.294 301 Y C 0.759 176.645 175.900 -0.024 0.000 1.127 301 Y CA 1.230 59.314 58.100 -0.027 0.000 1.140 301 Y CB 0.793 39.237 38.460 -0.026 0.000 1.071 301 Y HN 0.383 nan 8.280 nan 0.000 0.525 302 V N 0.283 120.223 119.914 0.045 0.000 3.077 302 V HA 0.561 4.889 4.120 0.346 0.000 0.299 302 V C -1.914 174.180 176.094 -0.000 0.000 1.276 302 V CA -0.873 61.404 62.300 -0.039 0.000 0.993 302 V CB 2.171 33.946 31.823 -0.079 0.000 1.076 302 V HN -0.242 nan 8.190 nan 0.000 0.434 303 V N 5.208 125.112 119.914 -0.018 0.000 2.487 303 V HA 0.660 4.988 4.120 0.346 0.000 0.298 303 V C -0.341 175.745 176.094 -0.014 0.000 1.028 303 V CA -0.449 61.844 62.300 -0.012 0.000 0.860 303 V CB 1.664 33.482 31.823 -0.008 0.000 0.991 303 V HN 0.958 nan 8.190 nan 0.000 0.427 304 E N 4.938 125.129 120.200 -0.015 0.000 2.343 304 E HA 0.521 5.078 4.350 0.346 0.000 0.270 304 E C -2.781 173.815 176.600 -0.007 0.000 0.895 304 E CA -2.095 54.297 56.400 -0.013 0.000 0.767 304 E CB 2.968 32.659 29.700 -0.015 0.000 1.248 304 E HN 0.419 nan 8.360 nan 0.000 0.440 305 P HA 0.170 nan 4.420 nan 0.000 0.275 305 P C -1.148 176.160 177.300 0.014 0.000 1.228 305 P CA -0.439 62.669 63.100 0.014 0.000 0.786 305 P CB 0.524 32.232 31.700 0.014 0.000 0.927 306 L N 2.470 123.713 121.223 0.035 0.000 2.504 306 L HA 0.542 5.090 4.340 0.346 0.000 0.265 306 L C 0.710 177.620 176.870 0.067 0.000 0.975 306 L CA 0.493 55.358 54.840 0.042 0.000 0.864 306 L CB 0.669 42.749 42.059 0.034 0.000 1.212 306 L HN 0.732 nan 8.230 nan 0.000 0.416 307 G N 4.245 113.071 108.800 0.043 0.000 2.651 307 G HA2 -0.424 3.744 3.960 0.346 0.000 0.315 307 G HA3 -0.424 3.744 3.960 0.346 0.000 0.315 307 G C 0.894 175.814 174.900 0.035 0.000 1.258 307 G CA 0.722 45.844 45.100 0.036 0.000 1.002 307 G HN 0.871 nan 8.290 nan 0.000 0.551 308 R N 1.401 121.920 120.500 0.031 0.000 2.297 308 R HA 0.127 4.674 4.340 0.346 0.000 0.197 308 R C -0.004 176.317 176.300 0.035 0.000 0.943 308 R CA 1.035 57.147 56.100 0.020 0.000 1.038 308 R CB -0.169 30.131 30.300 0.000 0.000 0.957 308 R HN 0.599 nan 8.270 nan 0.000 0.484 309 D N 0.743 121.188 120.400 0.074 0.000 2.449 309 D HA 0.251 5.098 4.640 0.346 0.000 0.250 309 D C -0.005 176.372 176.300 0.129 0.000 1.050 309 D CA -0.534 53.542 54.000 0.127 0.000 1.024 309 D CB 1.831 42.774 40.800 0.239 0.000 1.218 309 D HN 0.182 nan 8.370 nan 0.000 0.566 310 I N -2.028 118.631 120.570 0.148 0.000 2.530 310 I HA 0.471 4.849 4.170 0.346 0.000 0.297 310 I C -0.992 175.157 176.117 0.053 0.000 1.011 310 I CA -0.812 60.536 61.300 0.081 0.000 1.107 310 I CB 1.811 39.841 38.000 0.051 0.000 1.285 310 I HN 0.021 nan 8.210 nan 0.000 0.436 311 I N 6.313 126.859 120.570 -0.041 0.000 2.377 311 I HA 0.354 4.732 4.170 0.346 0.000 0.293 311 I C -0.166 175.903 176.117 -0.079 0.000 0.987 311 I CA -0.774 60.437 61.300 -0.148 0.000 1.185 311 I CB 1.808 39.678 38.000 -0.217 0.000 1.341 311 I HN 0.405 nan 8.210 nan 0.000 0.455 312 V N 6.827 126.695 119.914 -0.076 0.000 2.333 312 V HA 0.277 4.604 4.120 0.346 0.000 0.274 312 V C 0.018 176.090 176.094 -0.037 0.000 1.028 312 V CA -0.803 61.478 62.300 -0.032 0.000 0.851 312 V CB 0.946 32.765 31.823 -0.007 0.000 1.000 312 V HN 0.638 nan 8.190 nan 0.000 0.456 313 N N 3.667 122.364 118.700 -0.005 0.000 2.408 313 N HA 0.426 5.374 4.740 0.346 0.000 0.257 313 N C -0.664 174.875 175.510 0.049 0.000 1.064 313 N CA -0.177 52.884 53.050 0.018 0.000 0.952 313 N CB 1.598 40.127 38.487 0.070 0.000 1.093 313 N HN 0.459 nan 8.380 nan 0.000 0.490 314 V N 2.368 122.287 119.914 0.009 0.000 2.398 314 V HA 0.285 4.612 4.120 0.346 0.000 0.286 314 V C 0.233 176.307 176.094 -0.034 0.000 1.026 314 V CA -0.797 61.505 62.300 0.005 0.000 0.868 314 V CB 1.377 33.194 31.823 -0.010 0.000 0.982 314 V HN 0.541 nan 8.190 nan 0.000 0.443 315 K N 3.340 123.711 120.400 -0.049 0.000 2.211 315 K HA 0.489 5.017 4.320 0.346 0.000 0.275 315 K C 0.351 176.898 176.600 -0.088 0.000 1.024 315 K CA -0.332 55.871 56.287 -0.140 0.000 0.887 315 K CB 1.069 33.391 32.500 -0.297 0.000 1.084 315 K HN 0.906 nan 8.250 nan 0.000 0.463 316 T N 0.411 114.920 114.554 -0.076 0.000 2.874 316 T HA 0.155 4.713 4.350 0.346 0.000 0.281 316 T C 0.926 175.595 174.700 -0.052 0.000 0.994 316 T CA -0.499 61.574 62.100 -0.046 0.000 1.015 316 T CB 1.161 70.024 68.868 -0.008 0.000 1.028 316 T HN 0.655 nan 8.240 nan 0.000 0.523 317 E N -0.006 120.172 120.200 -0.037 0.000 2.265 317 E HA -0.082 4.476 4.350 0.346 0.000 0.196 317 E C 1.440 178.018 176.600 -0.036 0.000 0.996 317 E CA 0.827 57.206 56.400 -0.034 0.000 0.832 317 E CB -0.055 29.631 29.700 -0.024 0.000 0.756 317 E HN 0.488 nan 8.360 nan 0.000 0.491 318 K N -0.831 119.548 120.400 -0.035 0.000 2.458 318 K HA 0.097 4.625 4.320 0.346 0.000 0.194 318 K C 0.793 177.368 176.600 -0.041 0.000 1.024 318 K CA 0.587 56.853 56.287 -0.036 0.000 1.108 318 K CB 0.528 33.008 32.500 -0.032 0.000 0.846 318 K HN 0.208 nan 8.250 nan 0.000 0.518 319 G N 0.735 109.498 108.800 -0.062 0.000 2.159 319 G HA2 -0.314 3.854 3.960 0.346 0.000 0.256 319 G HA3 -0.314 3.854 3.960 0.346 0.000 0.256 319 G C -0.404 174.437 174.900 -0.098 0.000 0.977 319 G CA 0.156 45.201 45.100 -0.091 0.000 0.652 319 G HN 0.419 nan 8.290 nan 0.000 0.531 320 E N -0.034 120.127 120.200 -0.064 0.000 2.390 320 E HA 0.477 5.035 4.350 0.346 0.000 0.261 320 E C 0.535 177.082 176.600 -0.090 0.000 1.076 320 E CA -0.274 56.098 56.400 -0.046 0.000 0.905 320 E CB 0.941 30.645 29.700 0.006 0.000 0.984 320 E HN 0.193 nan 8.360 nan 0.000 0.427 321 I N 3.540 124.062 120.570 -0.079 0.000 2.330 321 I HA 0.219 4.596 4.170 0.346 0.000 0.289 321 I C -0.523 175.564 176.117 -0.050 0.000 1.001 321 I CA -0.525 60.721 61.300 -0.090 0.000 1.193 321 I CB 0.661 38.609 38.000 -0.087 0.000 1.345 321 I HN 0.379 nan 8.210 nan 0.000 0.461 322 I N 6.472 127.015 120.570 -0.044 0.000 2.330 322 I HA 0.312 4.690 4.170 0.346 0.000 0.289 322 I C 0.382 176.466 176.117 -0.055 0.000 1.001 322 I CA -0.734 60.543 61.300 -0.039 0.000 1.193 322 I CB 1.134 39.125 38.000 -0.015 0.000 1.345 322 I HN 0.366 nan 8.210 nan 0.000 0.461 323 K N 5.122 125.471 120.400 -0.086 0.000 2.201 323 K HA 0.683 5.211 4.320 0.346 0.000 0.278 323 K C -0.773 175.732 176.600 -0.159 0.000 1.027 323 K CA -0.491 55.716 56.287 -0.132 0.000 0.909 323 K CB 2.078 34.474 32.500 -0.173 0.000 1.062 323 K HN 0.303 nan 8.250 nan 0.000 0.465 324 V N 3.839 123.651 119.914 -0.169 0.000 2.841 324 V HA 0.342 4.670 4.120 0.346 0.000 0.310 324 V C -0.743 175.245 176.094 -0.177 0.000 1.090 324 V CA -1.027 61.199 62.300 -0.123 0.000 0.930 324 V CB 1.513 33.325 31.823 -0.019 0.000 1.014 324 V HN 0.566 nan 8.190 nan 0.000 0.425 325 F N 1.706 121.646 119.950 -0.016 0.000 2.484 325 F HA 0.489 5.223 4.527 0.345 0.000 0.360 325 F C 1.275 177.072 175.800 -0.006 0.000 1.101 325 F CA 0.383 58.374 58.000 -0.015 0.000 1.251 325 F CB 0.805 39.791 39.000 -0.024 0.000 1.132 325 F HN 0.577 nan 8.300 nan 0.000 0.570 326 G N 3.129 112.038 108.800 0.183 0.000 2.457 326 G HA2 0.202 4.370 3.960 0.346 0.000 0.316 326 G HA3 0.202 4.370 3.960 0.346 0.000 0.316 326 G C -0.138 174.824 174.900 0.103 0.000 1.030 326 G CA -0.498 44.666 45.100 0.106 0.000 1.073 326 G HN 0.552 nan 8.290 nan 0.000 0.430 327 D N 1.775 122.225 120.400 0.083 0.000 2.125 327 D HA 0.049 4.897 4.640 0.346 0.000 0.266 327 D C 2.129 178.450 176.300 0.034 0.000 1.124 327 D CA 0.930 54.962 54.000 0.053 0.000 0.913 327 D CB -0.148 40.678 40.800 0.043 0.000 0.964 327 D HN 0.310 nan 8.370 nan 0.000 0.370 328 T N -0.474 114.096 114.554 0.028 0.000 3.595 328 T HA 0.304 4.862 4.350 0.346 0.000 0.185 328 T C 1.544 176.256 174.700 0.021 0.000 0.714 328 T CA 0.477 62.589 62.100 0.019 0.000 2.571 328 T CB -1.005 67.872 68.868 0.014 0.000 2.075 328 T HN 0.316 nan 8.240 nan 0.000 0.333 329 G N 2.239 111.050 108.800 0.019 0.000 3.869 329 G HA2 -0.281 3.887 3.960 0.346 0.000 0.260 329 G HA3 -0.281 3.887 3.960 0.346 0.000 0.260 329 G C 0.451 175.360 174.900 0.016 0.000 0.870 329 G CA 1.556 46.666 45.100 0.017 0.000 0.731 329 G HN 0.621 nan 8.290 nan 0.000 1.403 330 K N -1.275 119.136 120.400 0.018 0.000 2.658 330 K HA 0.543 5.071 4.320 0.346 0.000 0.293 330 K C -0.229 176.382 176.600 0.019 0.000 1.026 330 K CA -0.007 56.290 56.287 0.018 0.000 0.871 330 K CB 1.102 33.609 32.500 0.013 0.000 1.524 330 K HN 1.195 nan 8.250 nan 0.000 0.400 331 A N 3.036 125.867 122.820 0.018 0.000 2.608 331 A HA 0.063 4.590 4.320 0.346 0.000 0.246 331 A C -2.134 175.457 177.584 0.013 0.000 0.998 331 A CA 0.099 52.146 52.037 0.016 0.000 0.796 331 A CB -1.003 18.003 19.000 0.010 0.000 0.895 331 A HN 0.257 nan 8.150 nan 0.000 0.508 332 P HA 0.170 nan 4.420 nan 0.000 0.271 332 P C -0.296 177.006 177.300 0.004 0.000 1.244 332 P CA -0.148 62.959 63.100 0.012 0.000 0.793 332 P CB 0.413 32.122 31.700 0.015 0.000 0.984 333 Q N 0.559 120.359 119.800 0.001 0.000 2.266 333 Q HA 0.390 4.938 4.340 0.346 0.000 0.261 333 Q C -2.298 173.694 176.000 -0.012 0.000 0.985 333 Q CA -2.290 53.508 55.803 -0.007 0.000 0.873 333 Q CB 0.423 29.157 28.738 -0.007 0.000 1.306 333 Q HN 0.254 nan 8.270 nan 0.000 0.447 334 P HA -0.005 nan 4.420 nan 0.000 0.262 334 P C 0.616 177.900 177.300 -0.026 0.000 1.182 334 P CA 1.211 64.289 63.100 -0.038 0.000 0.761 334 P CB 0.342 31.995 31.700 -0.078 0.000 0.795 335 G N 1.814 110.608 108.800 -0.010 0.000 2.213 335 G HA2 -0.206 3.961 3.960 0.346 0.000 0.226 335 G HA3 -0.206 3.961 3.960 0.346 0.000 0.226 335 G C 0.042 174.938 174.900 -0.007 0.000 0.992 335 G CA -0.452 44.645 45.100 -0.005 0.000 0.632 335 G HN 0.548 nan 8.290 nan 0.000 0.511 336 E N 1.707 121.901 120.200 -0.009 0.000 2.366 336 E HA 0.169 4.727 4.350 0.346 0.000 0.266 336 E C -0.168 176.408 176.600 -0.041 0.000 1.015 336 E CA -0.303 56.089 56.400 -0.014 0.000 0.906 336 E CB 0.313 30.010 29.700 -0.005 0.000 0.979 336 E HN 0.345 nan 8.360 nan 0.000 0.443 337 N N 2.619 121.284 118.700 -0.060 0.000 2.458 337 N HA 0.143 5.091 4.740 0.346 0.000 0.270 337 N C -0.130 175.256 175.510 -0.207 0.000 1.102 337 N CA 0.006 52.968 53.050 -0.147 0.000 0.967 337 N CB 1.381 39.787 38.487 -0.135 0.000 1.078 337 N HN 0.242 nan 8.380 nan 0.000 0.471 338 V N -0.886 118.815 119.914 -0.354 0.000 3.156 338 V HA 0.748 5.076 4.120 0.346 0.000 0.310 338 V C -1.232 174.484 176.094 -0.631 0.000 1.234 338 V CA -0.983 61.151 62.300 -0.278 0.000 1.065 338 V CB 1.723 33.504 31.823 -0.070 0.000 1.088 338 V HN 0.333 nan 8.190 nan 0.000 0.451 339 F N 0.432 120.397 119.950 0.026 0.000 2.539 339 F HA 0.697 5.432 4.527 0.346 0.000 0.318 339 F C -0.339 175.478 175.800 0.028 0.000 1.135 339 F CA -0.607 57.410 58.000 0.028 0.000 0.915 339 F CB 1.873 40.888 39.000 0.025 0.000 1.176 339 F HN 0.342 nan 8.300 nan 0.000 0.440 340 L N 4.326 125.643 121.223 0.155 0.000 2.313 340 L HA 0.403 4.951 4.340 0.346 0.000 0.282 340 L C -0.439 176.500 176.870 0.116 0.000 1.092 340 L CA -0.524 54.380 54.840 0.106 0.000 0.831 340 L CB 0.634 42.736 42.059 0.071 0.000 1.159 340 L HN 0.361 nan 8.230 nan 0.000 0.442 341 V N 5.524 125.493 119.914 0.093 0.000 2.257 341 V HA 0.263 4.591 4.120 0.346 0.000 0.269 341 V C -1.946 174.177 176.094 0.049 0.000 1.040 341 V CA -1.636 60.705 62.300 0.069 0.000 0.813 341 V CB 0.655 32.515 31.823 0.062 0.000 1.065 341 V HN 0.586 nan 8.190 nan 0.000 0.457 342 P HA 0.090 nan 4.420 nan 0.000 0.271 342 P C -0.398 176.906 177.300 0.006 0.000 1.216 342 P CA -0.138 62.974 63.100 0.020 0.000 0.776 342 P CB 0.925 32.620 31.700 -0.010 0.000 0.881 343 D N 2.869 123.279 120.400 0.016 0.000 2.346 343 D HA 0.002 4.849 4.640 0.346 0.000 0.267 343 D C 1.223 177.481 176.300 -0.071 0.000 1.320 343 D CA 0.142 54.130 54.000 -0.019 0.000 0.951 343 D CB -0.038 40.757 40.800 -0.009 0.000 1.079 343 D HN 0.256 nan 8.370 nan 0.000 0.509 344 L N 3.417 124.598 121.223 -0.069 0.000 2.456 344 L HA -0.070 4.478 4.340 0.346 0.000 0.224 344 L C 2.203 179.002 176.870 -0.118 0.000 1.148 344 L CA 0.591 55.377 54.840 -0.090 0.000 0.825 344 L CB -0.093 41.925 42.059 -0.067 0.000 0.937 344 L HN 0.299 nan 8.230 nan 0.000 0.450 345 R N -0.410 120.013 120.500 -0.128 0.000 2.246 345 R HA 0.016 4.563 4.340 0.346 0.000 0.199 345 R C 1.453 177.617 176.300 -0.227 0.000 0.984 345 R CA 0.365 56.375 56.100 -0.150 0.000 1.015 345 R CB 0.212 30.438 30.300 -0.123 0.000 0.930 345 R HN 0.156 nan 8.270 nan 0.000 0.475 346 K N 0.372 120.601 120.400 -0.285 0.000 2.358 346 K HA 0.227 4.754 4.320 0.346 0.000 0.200 346 K C 0.431 176.770 176.600 -0.435 0.000 1.030 346 K CA -0.088 55.939 56.287 -0.434 0.000 1.097 346 K CB 0.714 32.779 32.500 -0.724 0.000 0.862 346 K HN 0.123 nan 8.250 nan 0.000 0.534 347 I N 2.337 122.720 120.570 -0.313 0.000 2.752 347 I HA -0.104 4.274 4.170 0.346 0.000 0.287 347 I C 0.385 176.262 176.117 -0.399 0.000 1.188 347 I CA 0.475 61.616 61.300 -0.266 0.000 1.427 347 I CB 0.378 38.271 38.000 -0.178 0.000 1.365 347 I HN 0.105 nan 8.210 nan 0.000 0.585 348 H N 6.935 125.903 119.070 -0.170 0.000 2.567 348 H HA 0.611 5.376 4.556 0.349 0.000 0.345 348 H C -0.679 174.385 175.328 -0.440 0.000 1.169 348 H CA -0.554 55.286 56.048 -0.346 0.000 1.227 348 H CB 1.874 31.388 29.762 -0.415 0.000 1.607 348 H HN 0.361 nan 8.280 nan 0.000 0.534 349 L N 2.417 123.357 121.223 -0.472 0.000 2.401 349 L HA 0.426 4.974 4.340 0.346 0.000 0.266 349 L C -1.134 175.403 176.870 -0.554 0.000 0.991 349 L CA -0.637 53.985 54.840 -0.362 0.000 0.818 349 L CB 1.610 43.579 42.059 -0.150 0.000 1.321 349 L HN 0.373 nan 8.230 nan 0.000 0.413 350 F N 0.296 120.302 119.950 0.092 0.000 2.576 350 F HA 0.355 5.090 4.527 0.346 0.000 0.313 350 F C 0.418 176.246 175.800 0.047 0.000 1.078 350 F CA -0.893 57.146 58.000 0.066 0.000 0.921 350 F CB 1.427 40.464 39.000 0.061 0.000 1.232 350 F HN 0.398 nan 8.300 nan 0.000 0.459 351 N N 3.422 122.249 118.700 0.212 0.000 2.434 351 N HA 0.075 5.022 4.740 0.346 0.000 0.268 351 N C -1.947 173.630 175.510 0.112 0.000 1.256 351 N CA -1.149 51.978 53.050 0.128 0.000 0.914 351 N CB 1.244 39.785 38.487 0.090 0.000 1.088 351 N HN 0.237 nan 8.380 nan 0.000 0.478 352 P HA -0.069 nan 4.420 nan 0.000 0.220 352 P C 0.728 178.040 177.300 0.020 0.000 1.148 352 P CA 1.109 64.242 63.100 0.054 0.000 0.803 352 P CB 0.493 32.229 31.700 0.060 0.000 0.782 353 E N -0.968 119.247 120.200 0.026 0.000 2.021 353 E HA -0.083 4.474 4.350 0.346 0.000 0.189 353 E C 1.801 178.404 176.600 0.005 0.000 0.980 353 E CA 1.825 58.232 56.400 0.012 0.000 0.803 353 E CB -0.296 29.414 29.700 0.016 0.000 0.766 353 E HN 0.286 nan 8.360 nan 0.000 0.449 354 T N -2.289 112.276 114.554 0.018 0.000 3.065 354 T HA 0.070 4.628 4.350 0.346 0.000 0.252 354 T C 0.538 175.247 174.700 0.014 0.000 1.099 354 T CA 0.462 62.571 62.100 0.015 0.000 1.063 354 T CB 0.088 68.971 68.868 0.026 0.000 0.948 354 T HN 0.212 nan 8.240 nan 0.000 0.506 355 E N -0.224 119.988 120.200 0.019 0.000 3.673 355 E HA -0.194 4.364 4.350 0.346 0.000 0.309 355 E C -0.098 176.564 176.600 0.104 0.000 0.819 355 E CA 0.749 57.150 56.400 0.002 0.000 1.111 355 E CB -1.612 28.033 29.700 -0.092 0.000 1.561 355 E HN 0.687 nan 8.360 nan 0.000 0.450 356 E N 1.377 121.650 120.200 0.123 0.000 2.384 356 E HA 0.064 4.622 4.350 0.346 0.000 0.266 356 E C -0.495 176.247 176.600 0.237 0.000 1.012 356 E CA 0.435 56.925 56.400 0.149 0.000 0.901 356 E CB 0.676 30.430 29.700 0.089 0.000 0.967 356 E HN -0.017 nan 8.360 nan 0.000 0.435 357 T N 5.287 119.988 114.554 0.244 0.000 2.834 357 T HA 0.170 4.727 4.350 0.346 0.000 0.298 357 T C 1.166 175.870 174.700 0.006 0.000 0.966 357 T CA 0.080 62.245 62.100 0.108 0.000 1.141 357 T CB 0.095 68.989 68.868 0.044 0.000 0.905 357 T HN 0.565 nan 8.240 nan 0.000 0.535 358 I N 0.860 121.389 120.570 -0.068 0.000 4.323 358 I HA 0.484 4.862 4.170 0.346 0.000 0.328 358 I C 0.167 176.247 176.117 -0.060 0.000 1.310 358 I CA -0.083 61.195 61.300 -0.037 0.000 1.186 358 I CB 0.382 38.376 38.000 -0.010 0.000 1.130 358 I HN 0.340 nan 8.210 nan 0.000 0.411 359 L N 0.000 121.156 121.223 -0.112 0.000 2.949 359 L HA 0.000 4.548 4.340 0.346 0.000 0.249 359 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 359 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502