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 2iav_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEAENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.089 176.117 -0.047 0.000 1.063 3 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 3 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 4 P HA 0.250 nan 4.420 nan 0.000 0.265 4 P C -0.864 176.439 177.300 0.005 0.000 1.193 4 P CA -0.148 62.949 63.100 -0.005 0.000 0.765 4 P CB 0.692 32.399 31.700 0.011 0.000 0.823 5 V N 4.018 123.941 119.914 0.014 0.000 2.680 5 V HA 0.512 4.692 4.120 0.099 0.000 0.309 5 V C 0.375 176.495 176.094 0.043 0.000 1.052 5 V CA -0.733 61.590 62.300 0.038 0.000 0.908 5 V CB 1.682 33.532 31.823 0.045 0.000 1.001 5 V HN 0.459 nan 8.190 nan 0.000 0.431 6 I N 0.501 121.108 120.570 0.062 0.000 2.693 6 I HA 0.729 4.959 4.170 0.099 0.000 0.303 6 I C -0.407 175.716 176.117 0.010 0.000 1.025 6 I CA -0.516 60.816 61.300 0.053 0.000 1.086 6 I CB 2.306 40.369 38.000 0.105 0.000 1.268 6 I HN 0.624 nan 8.210 nan 0.000 0.440 7 E N 4.373 124.571 120.200 -0.004 0.000 3.374 7 E HA 0.335 4.744 4.350 0.099 0.000 0.223 7 E C -2.457 174.147 176.600 0.006 0.000 1.210 7 E CA -1.546 54.830 56.400 -0.041 0.000 0.987 7 E CB 0.566 30.225 29.700 -0.068 0.000 1.322 7 E HN 0.573 nan 8.360 nan 0.000 0.404 8 P HA 0.093 nan 4.420 nan 0.000 0.274 8 P C -0.272 177.096 177.300 0.113 0.000 1.246 8 P CA -0.745 62.394 63.100 0.065 0.000 0.795 8 P CB 0.944 32.696 31.700 0.086 0.000 1.006 9 L N 1.463 122.749 121.223 0.104 0.000 2.410 9 L HA 0.268 4.667 4.340 0.099 0.000 0.273 9 L C -0.739 176.241 176.870 0.184 0.000 1.152 9 L CA 0.207 55.135 54.840 0.146 0.000 0.855 9 L CB -0.723 41.398 42.059 0.103 0.000 1.129 9 L HN 0.092 nan 8.230 nan 0.000 0.463 10 F N 3.174 123.144 119.950 0.033 0.000 2.415 10 F HA 0.466 5.052 4.527 0.098 0.000 0.348 10 F C 0.623 176.616 175.800 0.321 0.000 1.119 10 F CA -0.348 57.742 58.000 0.149 0.000 1.069 10 F CB 1.602 40.565 39.000 -0.062 0.000 1.124 10 F HN 0.411 nan 8.300 nan 0.000 0.472 11 T N 3.486 118.308 114.554 0.446 0.000 2.794 11 T HA 0.270 4.679 4.350 0.099 0.000 0.280 11 T C -0.337 174.561 174.700 0.330 0.000 0.987 11 T CA -0.848 61.450 62.100 0.330 0.000 0.993 11 T CB 1.290 70.235 68.868 0.128 0.000 0.939 11 T HN 0.304 nan 8.240 nan 0.000 0.449 12 K N 2.322 122.788 120.400 0.109 0.000 2.382 12 K HA 0.273 4.653 4.320 0.099 0.000 0.275 12 K C 0.320 176.819 176.600 -0.169 0.000 1.009 12 K CA 0.127 56.214 56.287 -0.333 0.000 0.970 12 K CB 0.214 32.429 32.500 -0.476 0.000 0.934 12 K HN 0.311 nan 8.250 nan 0.000 0.479 13 V N 1.633 121.430 119.914 -0.195 0.000 2.854 13 V HA 0.194 4.374 4.120 0.099 0.000 0.236 13 V C 0.634 176.698 176.094 -0.049 0.000 1.157 13 V CA 0.943 63.221 62.300 -0.035 0.000 1.187 13 V CB 0.635 32.526 31.823 0.113 0.000 0.949 13 V HN 0.917 nan 8.190 nan 0.000 0.488 14 T N -0.868 113.626 114.554 -0.100 0.000 2.769 14 T HA 0.490 4.899 4.350 0.099 0.000 0.306 14 T C -2.011 172.605 174.700 -0.140 0.000 1.400 14 T CA -0.544 61.508 62.100 -0.080 0.000 1.007 14 T CB 2.081 70.950 68.868 0.002 0.000 1.392 14 T HN 0.361 nan 8.240 nan 0.000 0.500 15 E N 0.566 120.706 120.200 -0.101 0.000 2.446 15 E HA 0.382 4.791 4.350 0.099 0.000 0.276 15 E C -1.382 175.184 176.600 -0.057 0.000 0.969 15 E CA -0.916 55.422 56.400 -0.103 0.000 0.800 15 E CB 1.388 31.022 29.700 -0.110 0.000 1.341 15 E HN 0.775 nan 8.360 nan 0.000 0.460 16 D N 0.995 121.368 120.400 -0.045 0.000 2.746 16 D HA -0.170 4.530 4.640 0.099 0.000 0.241 16 D C -0.685 175.603 176.300 -0.020 0.000 1.140 16 D CA 0.967 54.952 54.000 -0.026 0.000 0.707 16 D CB -1.183 39.602 40.800 -0.024 0.000 1.034 16 D HN 0.348 nan 8.370 nan 0.000 0.423 17 I N 0.513 121.074 120.570 -0.015 0.000 2.437 17 I HA 0.192 4.421 4.170 0.099 0.000 0.279 17 I C -2.277 173.841 176.117 0.003 0.000 1.028 17 I CA -1.900 59.394 61.300 -0.009 0.000 1.142 17 I CB 1.708 39.703 38.000 -0.009 0.000 1.266 17 I HN -0.361 nan 8.210 nan 0.000 0.461 18 P HA 0.043 nan 4.420 nan 0.000 0.261 18 P C 0.904 178.220 177.300 0.027 0.000 1.203 18 P CA 0.746 63.855 63.100 0.015 0.000 0.767 18 P CB 0.461 32.165 31.700 0.007 0.000 0.785 19 G N 3.330 112.160 108.800 0.051 0.000 2.143 19 G HA2 -0.218 3.801 3.960 0.099 0.000 0.248 19 G HA3 -0.218 3.801 3.960 0.099 0.000 0.248 19 G C 0.471 175.416 174.900 0.075 0.000 0.991 19 G CA -0.165 44.980 45.100 0.076 0.000 0.689 19 G HN 0.827 nan 8.290 nan 0.000 0.522 20 A N -0.637 122.217 122.820 0.057 0.000 2.602 20 A HA 0.357 4.737 4.320 0.099 0.000 0.257 20 A C 0.757 178.391 177.584 0.082 0.000 0.973 20 A CA 1.888 53.957 52.037 0.054 0.000 0.862 20 A CB 0.105 19.136 19.000 0.052 0.000 0.855 20 A HN 0.660 nan 8.150 nan 0.000 0.492 21 E N 0.623 120.857 120.200 0.057 0.000 2.456 21 E HA 0.509 4.919 4.350 0.099 0.000 0.278 21 E C 0.451 177.068 176.600 0.029 0.000 1.034 21 E CA 0.164 56.607 56.400 0.072 0.000 0.846 21 E CB 1.447 31.190 29.700 0.072 0.000 1.460 21 E HN 1.771 nan 8.360 nan 0.000 0.463 22 G N 2.548 111.371 108.800 0.038 0.000 2.395 22 G HA2 -0.191 3.829 3.960 0.099 0.000 0.300 22 G HA3 -0.191 3.829 3.960 0.099 0.000 0.300 22 G C -2.249 172.597 174.900 -0.092 0.000 0.998 22 G CA 0.293 45.386 45.100 -0.012 0.000 1.046 22 G HN 0.157 nan 8.290 nan 0.000 0.513 23 P HA 0.452 nan 4.420 nan 0.000 0.268 23 P C -0.078 177.017 177.300 -0.342 0.000 1.204 23 P CA 0.052 63.054 63.100 -0.164 0.000 0.768 23 P CB 2.119 33.965 31.700 0.245 0.000 0.842 24 V N 4.273 123.885 119.914 -0.503 0.000 3.077 24 V HA 0.490 4.669 4.120 0.099 0.000 0.299 24 V C -1.608 174.371 176.094 -0.190 0.000 1.276 24 V CA -0.748 61.273 62.300 -0.465 0.000 0.993 24 V CB 1.821 33.467 31.823 -0.295 0.000 1.076 24 V HN 0.244 nan 8.190 nan 0.000 0.434 25 F N 4.267 124.369 119.950 0.254 0.000 2.450 25 F HA 0.609 5.195 4.527 0.099 0.000 0.332 25 F C 0.437 176.402 175.800 0.274 0.000 1.093 25 F CA -0.308 57.887 58.000 0.325 0.000 1.003 25 F CB 1.516 40.704 39.000 0.314 0.000 1.151 25 F HN 0.777 nan 8.300 nan 0.000 0.474 26 D N 1.298 121.979 120.400 0.469 0.000 2.506 26 D HA 0.185 4.884 4.640 0.099 0.000 0.272 26 D C 0.433 176.892 176.300 0.264 0.000 1.214 26 D CA -0.505 53.684 54.000 0.315 0.000 1.067 26 D CB 0.582 41.550 40.800 0.280 0.000 1.117 26 D HN 0.454 nan 8.370 nan 0.000 0.578 27 K N -1.110 119.393 120.400 0.173 0.000 2.362 27 K HA 0.021 4.401 4.320 0.099 0.000 0.200 27 K C 0.725 177.394 176.600 0.116 0.000 1.046 27 K CA 0.571 56.930 56.287 0.119 0.000 0.952 27 K CB -0.097 32.444 32.500 0.068 0.000 0.753 27 K HN 0.291 nan 8.250 nan 0.000 0.466 28 N N -0.220 118.567 118.700 0.145 0.000 2.280 28 N HA 0.037 4.837 4.740 0.099 0.000 0.192 28 N C 0.733 176.331 175.510 0.147 0.000 1.109 28 N CA 0.752 53.876 53.050 0.123 0.000 0.855 28 N CB 1.363 39.918 38.487 0.114 0.000 0.974 28 N HN 0.319 nan 8.380 nan 0.000 0.482 29 G N 0.644 109.573 108.800 0.214 0.000 2.157 29 G HA2 -0.227 3.792 3.960 0.099 0.000 0.248 29 G HA3 -0.227 3.792 3.960 0.099 0.000 0.248 29 G C -0.301 174.825 174.900 0.377 0.000 0.979 29 G CA -0.118 45.144 45.100 0.270 0.000 0.650 29 G HN 0.249 nan 8.290 nan 0.000 0.529 30 D N -0.534 120.035 120.400 0.283 0.000 2.339 30 D HA 0.548 5.247 4.640 0.099 0.000 0.245 30 D C -0.155 176.166 176.300 0.035 0.000 1.115 30 D CA 0.137 54.201 54.000 0.107 0.000 0.917 30 D CB 0.913 41.702 40.800 -0.019 0.000 1.192 30 D HN 0.063 nan 8.370 nan 0.000 0.428 31 F N 1.844 121.479 119.950 -0.527 0.000 2.495 31 F HA 0.405 4.991 4.527 0.098 0.000 0.327 31 F C -1.335 173.992 175.800 -0.788 0.000 1.103 31 F CA -0.698 56.834 58.000 -0.780 0.000 0.949 31 F CB 0.782 39.266 39.000 -0.861 0.000 1.142 31 F HN 0.163 nan 8.300 nan 0.000 0.457 32 Y N 5.487 125.161 120.300 -1.045 0.000 2.545 32 Y HA 0.728 5.337 4.550 0.099 0.000 0.348 32 Y C -0.649 174.695 175.900 -0.926 0.000 1.002 32 Y CA -1.191 56.470 58.100 -0.732 0.000 1.039 32 Y CB 1.834 40.056 38.460 -0.397 0.000 1.271 32 Y HN 0.268 nan 8.280 nan 0.000 0.467 33 I N 2.177 122.515 120.570 -0.387 0.000 2.994 33 I HA 0.513 4.743 4.170 0.099 0.000 0.306 33 I C -0.853 175.183 176.117 -0.135 0.000 1.195 33 I CA -1.149 59.983 61.300 -0.280 0.000 1.001 33 I CB 2.116 39.986 38.000 -0.215 0.000 1.244 33 I HN 0.449 nan 8.210 nan 0.000 0.437 34 V N 0.342 120.200 119.914 -0.093 0.000 2.769 34 V HA 0.941 5.120 4.120 0.099 0.000 0.312 34 V C 0.029 176.100 176.094 -0.038 0.000 1.058 34 V CA -0.690 61.572 62.300 -0.065 0.000 0.952 34 V CB 1.608 33.393 31.823 -0.063 0.000 1.019 34 V HN 0.882 nan 8.190 nan 0.000 0.445 35 A N 3.912 126.709 122.820 -0.038 0.000 2.938 35 A HA 0.702 5.082 4.320 0.099 0.000 0.344 35 A C -1.526 176.043 177.584 -0.025 0.000 1.142 35 A CA -1.382 50.642 52.037 -0.023 0.000 0.841 35 A CB 0.486 19.470 19.000 -0.027 0.000 1.083 35 A HN 0.744 nan 8.150 nan 0.000 0.479 36 P HA -0.131 nan 4.420 nan 0.000 0.222 36 P C 0.608 177.895 177.300 -0.022 0.000 1.147 36 P CA 1.240 64.329 63.100 -0.019 0.000 0.790 36 P CB 0.371 32.077 31.700 0.009 0.000 0.780 37 E N -0.712 119.485 120.200 -0.004 0.000 2.463 37 E HA 0.108 4.517 4.350 0.099 0.000 0.193 37 E C 0.055 176.648 176.600 -0.011 0.000 1.041 37 E CA -0.288 56.112 56.400 -0.001 0.000 0.879 37 E CB 0.278 29.993 29.700 0.026 0.000 0.997 37 E HN 0.013 nan 8.360 nan 0.000 0.478 38 V N 2.317 122.218 119.914 -0.021 0.000 2.585 38 V HA 0.003 4.183 4.120 0.099 0.000 0.296 38 V C 0.312 176.387 176.094 -0.032 0.000 1.035 38 V CA 0.679 62.964 62.300 -0.024 0.000 1.084 38 V CB 0.706 32.511 31.823 -0.030 0.000 0.953 38 V HN 0.150 nan 8.190 nan 0.000 0.483 39 E N 2.876 123.060 120.200 -0.026 0.000 2.369 39 E HA 0.699 5.109 4.350 0.099 0.000 0.270 39 E C -1.656 174.929 176.600 -0.026 0.000 0.909 39 E CA -0.812 55.571 56.400 -0.029 0.000 0.775 39 E CB 2.811 32.497 29.700 -0.023 0.000 1.270 39 E HN 0.375 nan 8.360 nan 0.000 0.445 40 V N 2.172 122.069 119.914 -0.029 0.000 2.483 40 V HA 0.198 4.377 4.120 0.099 0.000 0.297 40 V C -0.209 175.869 176.094 -0.026 0.000 1.027 40 V CA -0.706 61.579 62.300 -0.026 0.000 0.855 40 V CB 1.090 32.896 31.823 -0.030 0.000 0.995 40 V HN 0.864 nan 8.190 nan 0.000 0.424 41 N N 3.820 122.508 118.700 -0.020 0.000 2.721 41 N HA -0.235 4.565 4.740 0.099 0.000 0.249 41 N C 1.120 176.620 175.510 -0.017 0.000 1.072 41 N CA 0.715 53.754 53.050 -0.018 0.000 0.710 41 N CB -0.713 37.760 38.487 -0.022 0.000 0.993 41 N HN 1.433 nan 8.380 nan 0.000 0.547 42 G N -1.753 107.039 108.800 -0.014 0.000 2.189 42 G HA2 -0.372 3.648 3.960 0.099 0.000 0.267 42 G HA3 -0.372 3.648 3.960 0.099 0.000 0.267 42 G C 0.102 174.992 174.900 -0.017 0.000 0.975 42 G CA 1.043 46.137 45.100 -0.010 0.000 0.644 42 G HN 0.333 nan 8.290 nan 0.000 0.537 43 K N 0.581 120.964 120.400 -0.029 0.000 2.156 43 K HA 0.660 5.039 4.320 0.099 0.000 0.250 43 K C -2.417 174.152 176.600 -0.052 0.000 0.955 43 K CA -2.623 53.640 56.287 -0.040 0.000 0.855 43 K CB 0.915 33.385 32.500 -0.051 0.000 1.101 43 K HN -0.044 nan 8.250 nan 0.000 0.434 44 P HA 0.087 nan 4.420 nan 0.000 0.265 44 P C -0.912 176.348 177.300 -0.066 0.000 1.193 44 P CA 0.041 63.091 63.100 -0.084 0.000 0.765 44 P CB 0.580 32.207 31.700 -0.121 0.000 0.823 45 A N 2.908 125.690 122.820 -0.064 0.000 3.165 45 A HA 0.509 4.888 4.320 0.099 0.000 0.212 45 A C 0.645 178.190 177.584 -0.065 0.000 0.935 45 A CA -0.200 51.802 52.037 -0.059 0.000 1.100 45 A CB -0.310 18.662 19.000 -0.047 0.000 1.260 45 A HN 0.555 nan 8.150 nan 0.000 0.532 46 G N -0.124 108.629 108.800 -0.078 0.000 2.636 46 G HA2 0.479 4.498 3.960 0.099 0.000 0.246 46 G HA3 0.479 4.498 3.960 0.099 0.000 0.246 46 G C -0.191 174.654 174.900 -0.092 0.000 1.216 46 G CA 0.005 45.059 45.100 -0.078 0.000 0.854 46 G HN 0.521 nan 8.290 nan 0.000 0.572 47 E N -0.887 119.265 120.200 -0.081 0.000 2.369 47 E HA 0.492 4.902 4.350 0.099 0.000 0.270 47 E C -0.888 175.661 176.600 -0.084 0.000 0.909 47 E CA -0.665 55.686 56.400 -0.082 0.000 0.775 47 E CB 2.626 32.291 29.700 -0.057 0.000 1.270 47 E HN 0.325 nan 8.360 nan 0.000 0.445 48 I N 2.460 122.979 120.570 -0.084 0.000 2.406 48 I HA 0.327 4.557 4.170 0.099 0.000 0.290 48 I C -1.110 174.991 176.117 -0.027 0.000 0.999 48 I CA -0.640 60.618 61.300 -0.069 0.000 1.124 48 I CB 0.922 38.863 38.000 -0.098 0.000 1.289 48 I HN 0.171 nan 8.210 nan 0.000 0.441 49 L N 6.057 127.270 121.223 -0.017 0.000 2.354 49 L HA 0.575 4.974 4.340 0.099 0.000 0.269 49 L C -0.062 176.800 176.870 -0.015 0.000 1.005 49 L CA -0.465 54.363 54.840 -0.019 0.000 0.819 49 L CB 1.771 43.797 42.059 -0.055 0.000 1.311 49 L HN 0.496 nan 8.230 nan 0.000 0.423 50 R N 2.531 122.992 120.500 -0.065 0.000 2.368 50 R HA 0.631 5.031 4.340 0.099 0.000 0.302 50 R C -1.231 174.944 176.300 -0.207 0.000 1.002 50 R CA -0.631 55.297 56.100 -0.288 0.000 0.929 50 R CB 0.851 30.982 30.300 -0.282 0.000 1.073 50 R HN 0.457 nan 8.270 nan 0.000 0.464 51 I N 3.418 123.852 120.570 -0.226 0.000 2.378 51 I HA 0.148 4.377 4.170 0.099 0.000 0.291 51 I C -0.270 175.827 176.117 -0.034 0.000 0.992 51 I CA -0.855 60.411 61.300 -0.057 0.000 1.154 51 I CB 1.370 39.430 38.000 0.099 0.000 1.315 51 I HN 0.600 nan 8.210 nan 0.000 0.448 52 D N 6.458 126.846 120.400 -0.020 0.000 2.344 52 D HA 0.129 4.828 4.640 0.099 0.000 0.253 52 D C 1.195 177.511 176.300 0.028 0.000 1.255 52 D CA 0.005 54.003 54.000 -0.004 0.000 0.894 52 D CB 0.945 41.742 40.800 -0.005 0.000 1.067 52 D HN 0.437 nan 8.370 nan 0.000 0.492 53 L N 3.496 124.743 121.223 0.041 0.000 2.265 53 L HA -0.146 4.254 4.340 0.099 0.000 0.215 53 L C 2.183 179.090 176.870 0.062 0.000 1.117 53 L CA 0.871 55.750 54.840 0.065 0.000 0.782 53 L CB -0.106 41.999 42.059 0.077 0.000 0.914 53 L HN 0.336 nan 8.230 nan 0.000 0.441 54 K N -0.657 119.769 120.400 0.044 0.000 2.228 54 K HA -0.044 4.335 4.320 0.099 0.000 0.202 54 K C 1.846 178.461 176.600 0.025 0.000 1.051 54 K CA 1.669 57.978 56.287 0.036 0.000 0.960 54 K CB 0.095 32.613 32.500 0.029 0.000 0.743 54 K HN 0.429 nan 8.250 nan 0.000 0.458 55 T N -4.564 110.002 114.554 0.020 0.000 2.958 55 T HA 0.223 4.632 4.350 0.099 0.000 0.256 55 T C 1.407 176.111 174.700 0.006 0.000 0.983 55 T CA 0.491 62.597 62.100 0.010 0.000 0.924 55 T CB 0.881 69.752 68.868 0.006 0.000 1.136 55 T HN 0.248 nan 8.240 nan 0.000 0.506 56 G N 1.946 110.754 108.800 0.013 0.000 2.179 56 G HA2 -0.265 3.755 3.960 0.099 0.000 0.260 56 G HA3 -0.265 3.755 3.960 0.099 0.000 0.260 56 G C 0.012 174.912 174.900 0.001 0.000 0.977 56 G CA 0.272 45.377 45.100 0.009 0.000 0.641 56 G HN 0.690 nan 8.290 nan 0.000 0.533 57 K N 0.689 121.088 120.400 -0.002 0.000 2.295 57 K HA 0.435 4.814 4.320 0.099 0.000 0.270 57 K C 0.398 176.989 176.600 -0.014 0.000 1.011 57 K CA 0.191 56.473 56.287 -0.009 0.000 0.953 57 K CB 0.594 33.088 32.500 -0.009 0.000 0.956 57 K HN 0.248 nan 8.250 nan 0.000 0.477 58 K N 1.319 121.708 120.400 -0.019 0.000 2.164 58 K HA 0.331 4.710 4.320 0.099 0.000 0.258 58 K C -0.752 175.832 176.600 -0.027 0.000 0.951 58 K CA -0.640 55.631 56.287 -0.027 0.000 0.844 58 K CB 2.012 34.497 32.500 -0.025 0.000 1.099 58 K HN 0.416 nan 8.250 nan 0.000 0.435 59 T N 1.043 115.576 114.554 -0.034 0.000 2.848 59 T HA 0.216 4.625 4.350 0.099 0.000 0.285 59 T C -0.569 174.120 174.700 -0.018 0.000 0.995 59 T CA -0.701 61.386 62.100 -0.022 0.000 0.970 59 T CB 1.546 70.402 68.868 -0.020 0.000 0.976 59 T HN 0.166 nan 8.240 nan 0.000 0.441 60 V N 5.141 125.047 119.914 -0.014 0.000 2.427 60 V HA 0.188 4.367 4.120 0.099 0.000 0.268 60 V C 1.506 177.600 176.094 -0.001 0.000 1.046 60 V CA -0.095 62.197 62.300 -0.013 0.000 0.970 60 V CB 0.055 31.866 31.823 -0.020 0.000 1.001 60 V HN 0.902 nan 8.190 nan 0.000 0.476 61 I N 1.856 122.433 120.570 0.011 0.000 3.035 61 I HA 0.294 4.524 4.170 0.099 0.000 0.271 61 I C 0.761 176.883 176.117 0.009 0.000 1.190 61 I CA 0.548 61.863 61.300 0.025 0.000 1.472 61 I CB 0.402 38.442 38.000 0.067 0.000 1.116 61 I HN 0.591 nan 8.210 nan 0.000 0.443 62 C N 1.382 120.669 119.300 -0.022 0.000 2.891 62 C HA 0.502 5.022 4.460 0.099 0.000 0.342 62 C C -0.756 174.174 174.990 -0.100 0.000 1.126 62 C CA -0.773 58.212 59.018 -0.054 0.000 1.322 62 C CB 1.492 29.181 27.740 -0.085 0.000 1.763 62 C HN 0.446 nan 8.230 nan 0.000 0.491 63 K N 5.939 126.277 120.400 -0.102 0.000 2.753 63 K HA 0.403 4.783 4.320 0.099 0.000 0.185 63 K C -2.449 174.054 176.600 -0.162 0.000 1.071 63 K CA -0.900 55.319 56.287 -0.113 0.000 0.999 63 K CB 0.963 33.428 32.500 -0.058 0.000 1.244 63 K HN 0.639 nan 8.250 nan 0.000 0.594 64 P HA 0.082 nan 4.420 nan 0.000 0.276 64 P C -1.185 175.985 177.300 -0.218 0.000 1.230 64 P CA -0.089 62.666 63.100 -0.574 0.000 0.776 64 P CB 1.178 32.205 31.700 -1.122 0.000 0.888 65 E N 1.284 121.501 120.200 0.027 0.000 2.343 65 E HA 0.551 4.960 4.350 0.099 0.000 0.278 65 E C -1.699 175.049 176.600 0.247 0.000 0.910 65 E CA -1.145 55.320 56.400 0.108 0.000 0.757 65 E CB 1.438 31.176 29.700 0.064 0.000 1.218 65 E HN 0.035 nan 8.360 nan 0.000 0.435 66 V N 3.336 123.375 119.914 0.209 0.000 2.407 66 V HA 0.368 4.548 4.120 0.099 0.000 0.291 66 V C -0.294 175.925 176.094 0.207 0.000 1.018 66 V CA -1.084 61.330 62.300 0.191 0.000 0.842 66 V CB 1.020 32.939 31.823 0.159 0.000 0.996 66 V HN 0.845 nan 8.190 nan 0.000 0.426 67 N N 4.095 122.884 118.700 0.148 0.000 2.721 67 N HA -0.231 4.569 4.740 0.099 0.000 0.249 67 N C 1.201 176.798 175.510 0.145 0.000 1.072 67 N CA 1.579 54.721 53.050 0.154 0.000 0.710 67 N CB -1.048 37.552 38.487 0.189 0.000 0.993 67 N HN 1.542 nan 8.380 nan 0.000 0.547 68 G N -2.050 106.788 108.800 0.064 0.000 2.217 68 G HA2 -0.360 3.659 3.960 0.099 0.000 0.246 68 G HA3 -0.360 3.659 3.960 0.099 0.000 0.246 68 G C -0.166 174.629 174.900 -0.175 0.000 0.990 68 G CA 0.301 45.353 45.100 -0.080 0.000 0.627 68 G HN 0.451 nan 8.290 nan 0.000 0.522 69 Y N 1.907 122.209 120.300 0.003 0.000 2.452 69 Y HA 0.502 5.112 4.550 0.099 0.000 0.348 69 Y C 1.409 177.296 175.900 -0.022 0.000 0.985 69 Y CA 0.050 58.144 58.100 -0.010 0.000 1.214 69 Y CB 1.151 39.609 38.460 -0.004 0.000 1.136 69 Y HN 0.302 nan 8.280 nan 0.000 0.523 70 G N 1.868 110.699 108.800 0.052 0.000 2.527 70 G HA2 0.406 4.426 3.960 0.099 0.000 0.248 70 G HA3 0.406 4.426 3.960 0.099 0.000 0.248 70 G C 0.352 175.240 174.900 -0.021 0.000 1.231 70 G CA -0.282 44.816 45.100 -0.003 0.000 0.838 70 G HN 0.828 nan 8.290 nan 0.000 0.570 71 G N -0.938 107.818 108.800 -0.073 0.000 2.537 71 G HA2 0.479 4.498 3.960 0.099 0.000 0.273 71 G HA3 0.479 4.498 3.960 0.099 0.000 0.273 71 G C -0.169 174.666 174.900 -0.108 0.000 1.189 71 G CA -0.720 44.319 45.100 -0.102 0.000 0.881 71 G HN 0.595 nan 8.290 nan 0.000 0.535 72 I N 2.344 122.852 120.570 -0.104 0.000 2.833 72 I HA 0.207 4.437 4.170 0.099 0.000 0.286 72 I C -2.217 173.861 176.117 -0.064 0.000 1.287 72 I CA -1.720 59.526 61.300 -0.091 0.000 1.046 72 I CB 1.828 39.758 38.000 -0.117 0.000 1.612 72 I HN 0.222 nan 8.210 nan 0.000 0.585 73 P HA 0.124 nan 4.420 nan 0.000 0.271 73 P C 0.257 177.531 177.300 -0.043 0.000 1.220 73 P CA 0.173 63.225 63.100 -0.081 0.000 0.768 73 P CB 2.175 33.805 31.700 -0.118 0.000 0.848 74 A N 3.081 125.886 122.820 -0.025 0.000 2.263 74 A HA 0.572 4.951 4.320 0.099 0.000 0.200 74 A C 0.812 178.403 177.584 0.013 0.000 1.428 74 A CA 0.622 52.664 52.037 0.009 0.000 1.050 74 A CB 0.201 19.222 19.000 0.035 0.000 1.226 74 A HN 0.610 nan 8.150 nan 0.000 0.501 75 G N -1.364 107.434 108.800 -0.004 0.000 2.720 75 G HA2 0.503 4.523 3.960 0.099 0.000 0.295 75 G HA3 0.503 4.523 3.960 0.099 0.000 0.295 75 G C -1.284 173.612 174.900 -0.005 0.000 1.437 75 G CA -0.207 44.898 45.100 0.007 0.000 0.886 75 G HN 0.423 nan 8.290 nan 0.000 0.509 76 C N 0.262 119.562 119.300 -0.001 0.000 2.994 76 C HA 0.881 5.400 4.460 0.099 0.000 0.305 76 C C -0.789 174.243 174.990 0.069 0.000 1.251 76 C CA -0.942 58.081 59.018 0.008 0.000 1.478 76 C CB 2.090 29.792 27.740 -0.063 0.000 1.922 76 C HN 0.746 nan 8.230 nan 0.000 0.472 77 Q N 0.270 120.168 119.800 0.163 0.000 2.389 77 Q HA 0.414 4.814 4.340 0.099 0.000 0.277 77 Q C -1.037 175.205 176.000 0.403 0.000 1.082 77 Q CA -0.275 55.717 55.803 0.314 0.000 0.810 77 Q CB 2.310 31.273 28.738 0.376 0.000 1.374 77 Q HN 0.907 nan 8.270 nan 0.000 0.422 78 C N 1.438 120.976 119.300 0.397 0.000 2.401 78 C HA 0.356 4.875 4.460 0.099 0.000 0.365 78 C C 0.386 175.576 174.990 0.334 0.000 1.250 78 C CA -0.094 59.117 59.018 0.322 0.000 2.131 78 C CB 0.471 28.344 27.740 0.223 0.000 2.445 78 C HN 0.760 nan 8.230 nan 0.000 0.550 79 D N 1.709 122.291 120.400 0.303 0.000 2.371 79 D HA 0.186 4.885 4.640 0.099 0.000 0.242 79 D C 1.049 177.277 176.300 -0.120 0.000 1.218 79 D CA -0.023 54.025 54.000 0.081 0.000 0.945 79 D CB 0.627 41.621 40.800 0.323 0.000 1.137 79 D HN 0.688 nan 8.370 nan 0.000 0.464 80 R N 0.398 120.667 120.500 -0.386 0.000 2.087 80 R HA 0.001 4.401 4.340 0.099 0.000 0.213 80 R C 0.746 176.905 176.300 -0.235 0.000 1.137 80 R CA 0.438 56.221 56.100 -0.528 0.000 1.022 80 R CB 0.099 29.669 30.300 -1.217 0.000 0.920 80 R HN 0.407 nan 8.270 nan 0.000 0.451 81 D N 0.331 120.649 120.400 -0.137 0.000 2.317 81 D HA 0.086 4.786 4.640 0.099 0.000 0.211 81 D C -0.154 176.158 176.300 0.020 0.000 0.966 81 D CA 0.721 54.701 54.000 -0.033 0.000 0.876 81 D CB 0.659 41.465 40.800 0.009 0.000 0.927 81 D HN 0.268 nan 8.370 nan 0.000 0.519 82 A N 0.125 122.968 122.820 0.038 0.000 2.475 82 A HA 0.355 4.735 4.320 0.099 0.000 0.301 82 A C -0.552 177.067 177.584 0.058 0.000 1.059 82 A CA -0.723 51.347 52.037 0.057 0.000 0.710 82 A CB 1.182 20.230 19.000 0.079 0.000 1.288 82 A HN -0.019 nan 8.150 nan 0.000 0.408 83 N N 1.706 120.435 118.700 0.049 0.000 2.807 83 N HA 0.172 4.972 4.740 0.099 0.000 0.259 83 N C -0.579 174.954 175.510 0.038 0.000 1.149 83 N CA 0.113 53.194 53.050 0.051 0.000 1.042 83 N CB 0.075 38.595 38.487 0.055 0.000 1.367 83 N HN 0.718 nan 8.380 nan 0.000 0.516 84 Q N 2.313 122.145 119.800 0.054 0.000 2.418 84 Q HA 0.423 4.823 4.340 0.099 0.000 0.282 84 Q C -1.464 174.564 176.000 0.047 0.000 1.044 84 Q CA -0.937 54.870 55.803 0.008 0.000 0.813 84 Q CB 1.478 30.215 28.738 -0.002 0.000 1.428 84 Q HN 0.237 nan 8.270 nan 0.000 0.402 85 L N 1.807 122.991 121.223 -0.065 0.000 2.309 85 L HA 0.522 4.922 4.340 0.099 0.000 0.282 85 L C -0.882 175.968 176.870 -0.032 0.000 1.036 85 L CA -0.774 54.058 54.840 -0.013 0.000 0.806 85 L CB 0.680 42.630 42.059 -0.182 0.000 1.220 85 L HN 0.580 nan 8.230 nan 0.000 0.429 86 F N 2.363 122.358 119.950 0.075 0.000 2.405 86 F HA 0.415 5.001 4.527 0.098 0.000 0.355 86 F C 0.110 175.888 175.800 -0.037 0.000 1.121 86 F CA -0.464 57.556 58.000 0.033 0.000 1.112 86 F CB 1.585 40.636 39.000 0.085 0.000 1.126 86 F HN 0.004 nan 8.300 nan 0.000 0.481 87 V N 3.734 123.655 119.914 0.012 0.000 2.443 87 V HA 0.602 4.782 4.120 0.099 0.000 0.293 87 V C -0.089 175.976 176.094 -0.049 0.000 1.021 87 V CA -1.186 61.091 62.300 -0.038 0.000 0.848 87 V CB 1.396 33.160 31.823 -0.098 0.000 0.998 87 V HN 0.865 nan 8.190 nan 0.000 0.424 88 A N 3.552 126.351 122.820 -0.034 0.000 2.409 88 A HA 0.522 4.901 4.320 0.099 0.000 0.267 88 A C -0.154 177.402 177.584 -0.047 0.000 1.127 88 A CA -0.002 52.009 52.037 -0.044 0.000 0.795 88 A CB 0.162 19.146 19.000 -0.027 0.000 1.061 88 A HN 0.803 nan 8.150 nan 0.000 0.502 89 D N 3.065 123.433 120.400 -0.054 0.000 2.629 89 D HA 0.296 4.995 4.640 0.099 0.000 0.250 89 D C 0.777 177.069 176.300 -0.015 0.000 1.126 89 D CA -0.522 53.447 54.000 -0.051 0.000 0.852 89 D CB 1.140 41.889 40.800 -0.084 0.000 1.335 89 D HN 0.379 nan 8.370 nan 0.000 0.518 90 M N 2.494 122.106 119.600 0.020 0.000 2.460 90 M HA -0.047 4.493 4.480 0.099 0.000 0.263 90 M C 1.376 177.762 176.300 0.142 0.000 1.071 90 M CA 0.956 56.321 55.300 0.109 0.000 1.096 90 M CB -0.185 32.532 32.600 0.195 0.000 1.408 90 M HN 0.303 nan 8.290 nan 0.000 0.463 91 R N -0.528 119.990 120.500 0.031 0.000 2.221 91 R HA 0.286 4.685 4.340 0.099 0.000 0.195 91 R C 1.805 178.106 176.300 0.001 0.000 0.956 91 R CA 0.557 56.673 56.100 0.027 0.000 1.064 91 R CB 0.107 30.389 30.300 -0.031 0.000 1.049 91 R HN 0.369 nan 8.270 nan 0.000 0.534 92 L N -0.797 120.412 121.223 -0.023 0.000 2.664 92 L HA 0.286 4.686 4.340 0.099 0.000 0.233 92 L C 1.180 178.017 176.870 -0.054 0.000 1.113 92 L CA 0.422 55.244 54.840 -0.031 0.000 0.896 92 L CB 0.377 42.422 42.059 -0.025 0.000 1.163 92 L HN 0.328 nan 8.230 nan 0.000 0.497 93 G N 1.284 110.045 108.800 -0.065 0.000 2.833 93 G HA2 -0.285 3.734 3.960 0.099 0.000 0.260 93 G HA3 -0.285 3.734 3.960 0.099 0.000 0.260 93 G C -0.766 174.056 174.900 -0.130 0.000 1.412 93 G CA 0.002 45.035 45.100 -0.112 0.000 0.986 93 G HN 0.008 nan 8.290 nan 0.000 0.556 94 L N 1.398 122.520 121.223 -0.167 0.000 2.333 94 L HA 0.841 5.241 4.340 0.099 0.000 0.280 94 L C -0.223 176.555 176.870 -0.152 0.000 1.004 94 L CA -0.697 54.041 54.840 -0.169 0.000 0.820 94 L CB 1.378 43.284 42.059 -0.255 0.000 1.247 94 L HN 0.607 nan 8.230 nan 0.000 0.416 95 L N 5.132 126.280 121.223 -0.124 0.000 2.330 95 L HA 0.714 5.113 4.340 0.099 0.000 0.271 95 L C -0.836 175.898 176.870 -0.227 0.000 1.013 95 L CA -1.179 53.603 54.840 -0.097 0.000 0.816 95 L CB 2.091 44.112 42.059 -0.062 0.000 1.287 95 L HN 0.262 nan 8.230 nan 0.000 0.435 96 V N 2.469 122.230 119.914 -0.255 0.000 2.448 96 V HA 0.440 4.620 4.120 0.099 0.000 0.295 96 V C -0.262 175.719 176.094 -0.188 0.000 1.025 96 V CA -0.575 61.451 62.300 -0.456 0.000 0.859 96 V CB 2.137 33.573 31.823 -0.645 0.000 0.988 96 V HN 0.419 nan 8.190 nan 0.000 0.431 97 V N 4.906 124.713 119.914 -0.178 0.000 2.448 97 V HA 0.478 4.658 4.120 0.099 0.000 0.295 97 V C -0.252 175.784 176.094 -0.097 0.000 1.025 97 V CA -0.785 61.468 62.300 -0.078 0.000 0.859 97 V CB 1.796 33.555 31.823 -0.108 0.000 0.988 97 V HN 0.791 nan 8.190 nan 0.000 0.431 98 Q N 1.602 121.376 119.800 -0.045 0.000 2.256 98 Q HA 0.291 4.690 4.340 0.099 0.000 0.232 98 Q C 1.458 177.441 176.000 -0.029 0.000 0.965 98 Q CA 0.122 55.903 55.803 -0.038 0.000 0.908 98 Q CB 1.170 29.900 28.738 -0.013 0.000 1.209 98 Q HN 0.961 nan 8.270 nan 0.000 0.489 99 T N -2.546 112.004 114.554 -0.007 0.000 2.962 99 T HA -0.151 4.259 4.350 0.099 0.000 0.270 99 T C 0.818 175.553 174.700 0.059 0.000 1.088 99 T CA 1.351 63.477 62.100 0.044 0.000 1.127 99 T CB -0.111 68.810 68.868 0.089 0.000 0.883 99 T HN 0.601 nan 8.240 nan 0.000 0.493 100 D N 1.050 121.472 120.400 0.036 0.000 2.363 100 D HA 0.198 4.897 4.640 0.099 0.000 0.226 100 D C 1.709 178.031 176.300 0.036 0.000 1.020 100 D CA 0.665 54.686 54.000 0.035 0.000 0.892 100 D CB -0.813 40.002 40.800 0.024 0.000 0.900 100 D HN 0.600 nan 8.370 nan 0.000 0.531 101 G N -0.106 108.717 108.800 0.038 0.000 2.195 101 G HA2 -0.272 3.748 3.960 0.099 0.000 0.246 101 G HA3 -0.272 3.748 3.960 0.099 0.000 0.246 101 G C 0.537 175.488 174.900 0.084 0.000 0.984 101 G CA 0.474 45.602 45.100 0.047 0.000 0.633 101 G HN 0.812 nan 8.290 nan 0.000 0.525 102 T N -0.509 114.086 114.554 0.069 0.000 2.868 102 T HA 0.679 5.089 4.350 0.099 0.000 0.292 102 T C -0.038 174.749 174.700 0.144 0.000 1.028 102 T CA 0.388 62.538 62.100 0.083 0.000 1.059 102 T CB 1.676 70.545 68.868 0.001 0.000 0.991 102 T HN 1.660 nan 8.240 nan 0.000 0.531 103 F N -1.688 118.219 119.950 -0.071 0.000 2.662 103 F HA 0.851 5.438 4.527 0.100 0.000 0.312 103 F C -1.321 174.423 175.800 -0.093 0.000 1.113 103 F CA -1.238 56.704 58.000 -0.097 0.000 0.951 103 F CB 1.489 40.428 39.000 -0.101 0.000 1.344 103 F HN 0.485 nan 8.300 nan 0.000 0.462 104 E N 1.160 121.251 120.200 -0.182 0.000 2.293 104 E HA 0.187 4.596 4.350 0.099 0.000 0.270 104 E C -1.574 175.001 176.600 -0.041 0.000 0.879 104 E CA -0.702 55.536 56.400 -0.271 0.000 0.756 104 E CB 2.531 32.120 29.700 -0.185 0.000 1.208 104 E HN 0.824 nan 8.360 nan 0.000 0.428 105 E N 3.997 124.164 120.200 -0.055 0.000 2.229 105 E HA 0.109 4.519 4.350 0.099 0.000 0.283 105 E C 0.372 176.923 176.600 -0.082 0.000 1.030 105 E CA -0.402 56.001 56.400 0.004 0.000 0.836 105 E CB 0.624 30.347 29.700 0.038 0.000 1.068 105 E HN 0.361 nan 8.360 nan 0.000 0.401 106 I N 2.505 122.995 120.570 -0.133 0.000 2.584 106 I HA 0.081 4.310 4.170 0.099 0.000 0.255 106 I C 0.821 176.849 176.117 -0.148 0.000 1.145 106 I CA 0.662 61.851 61.300 -0.186 0.000 1.462 106 I CB -0.603 37.173 38.000 -0.374 0.000 1.102 106 I HN 0.491 nan 8.210 nan 0.000 0.433 107 A N 0.452 123.185 122.820 -0.145 0.000 2.456 107 A HA 0.426 4.805 4.320 0.099 0.000 0.288 107 A C 0.541 178.063 177.584 -0.104 0.000 1.042 107 A CA -0.575 51.392 52.037 -0.116 0.000 0.738 107 A CB 1.142 20.052 19.000 -0.150 0.000 1.266 107 A HN 0.042 nan 8.150 nan 0.000 0.407 108 K N 0.613 120.971 120.400 -0.070 0.000 2.262 108 K HA 0.102 4.481 4.320 0.099 0.000 0.200 108 K C 0.206 176.775 176.600 -0.053 0.000 1.049 108 K CA 0.966 57.216 56.287 -0.062 0.000 0.979 108 K CB 0.197 32.667 32.500 -0.049 0.000 0.773 108 K HN 0.639 nan 8.250 nan 0.000 0.474 109 K N 0.921 121.296 120.400 -0.042 0.000 2.482 109 K HA 0.100 4.479 4.320 0.099 0.000 0.257 109 K C -1.181 175.412 176.600 -0.011 0.000 0.969 109 K CA -0.874 55.402 56.287 -0.019 0.000 0.842 109 K CB 1.790 34.286 32.500 -0.006 0.000 1.359 109 K HN -0.050 nan 8.250 nan 0.000 0.441 110 D N -0.679 119.738 120.400 0.028 0.000 2.478 110 D HA 0.000 4.700 4.640 0.099 0.000 0.274 110 D C 0.892 177.226 176.300 0.056 0.000 1.234 110 D CA -0.449 53.590 54.000 0.065 0.000 1.069 110 D CB 0.317 41.230 40.800 0.188 0.000 1.113 110 D HN 0.386 nan 8.370 nan 0.000 0.571 111 S N -1.612 114.128 115.700 0.067 0.000 2.507 111 S HA -0.109 4.421 4.470 0.099 0.000 0.235 111 S C 0.899 175.516 174.600 0.028 0.000 0.988 111 S CA 0.455 58.678 58.200 0.040 0.000 0.944 111 S CB -0.369 62.849 63.200 0.030 0.000 0.762 111 S HN 0.478 nan 8.310 nan 0.000 0.526 112 E N 0.509 120.729 120.200 0.034 0.000 2.501 112 E HA 0.265 4.674 4.350 0.099 0.000 0.201 112 E C 1.236 177.846 176.600 0.018 0.000 1.016 112 E CA 0.432 56.845 56.400 0.021 0.000 0.920 112 E CB 0.321 30.032 29.700 0.019 0.000 1.023 112 E HN 0.653 nan 8.360 nan 0.000 0.474 113 G N 2.440 111.253 108.800 0.021 0.000 2.159 113 G HA2 -0.332 3.687 3.960 0.099 0.000 0.256 113 G HA3 -0.332 3.687 3.960 0.099 0.000 0.256 113 G C 0.462 175.370 174.900 0.014 0.000 0.977 113 G CA 0.420 45.528 45.100 0.013 0.000 0.652 113 G HN 0.271 nan 8.290 nan 0.000 0.531 114 R N 0.476 120.992 120.500 0.027 0.000 2.490 114 R HA 0.511 4.910 4.340 0.099 0.000 0.280 114 R C 0.758 177.076 176.300 0.030 0.000 1.077 114 R CA -0.705 55.412 56.100 0.029 0.000 1.065 114 R CB 0.330 30.657 30.300 0.045 0.000 1.003 114 R HN 0.306 nan 8.270 nan 0.000 0.470 115 R N 2.440 122.949 120.500 0.015 0.000 2.585 115 R HA -0.073 4.327 4.340 0.099 0.000 0.275 115 R C 0.259 176.576 176.300 0.028 0.000 1.018 115 R CA 0.051 56.154 56.100 0.004 0.000 1.072 115 R CB 0.186 30.479 30.300 -0.011 0.000 0.953 115 R HN 0.464 nan 8.270 nan 0.000 0.419 116 M N 2.057 121.652 119.600 -0.007 0.000 2.248 116 M HA 0.010 4.549 4.480 0.099 0.000 0.337 116 M C -0.388 175.919 176.300 0.012 0.000 1.121 116 M CA 0.885 56.164 55.300 -0.035 0.000 1.155 116 M CB 0.752 33.273 32.600 -0.132 0.000 1.514 116 M HN 0.445 nan 8.290 nan 0.000 0.452 117 Q N 1.772 121.616 119.800 0.074 0.000 2.214 117 Q HA 0.587 4.986 4.340 0.099 0.000 0.251 117 Q C 0.001 176.025 176.000 0.040 0.000 0.936 117 Q CA -0.612 55.256 55.803 0.108 0.000 0.894 117 Q CB 1.201 30.073 28.738 0.223 0.000 1.252 117 Q HN 0.965 nan 8.270 nan 0.000 0.448 118 G N 0.442 109.277 108.800 0.058 0.000 2.441 118 G HA2 0.261 4.280 3.960 0.099 0.000 0.243 118 G HA3 0.261 4.280 3.960 0.099 0.000 0.243 118 G C -0.515 174.399 174.900 0.023 0.000 1.281 118 G CA -0.253 44.874 45.100 0.046 0.000 0.854 118 G HN 0.588 nan 8.290 nan 0.000 0.560 119 C N 1.811 121.106 119.300 -0.008 0.000 2.470 119 C HA 0.509 5.029 4.460 0.099 0.000 0.341 119 C C 1.385 176.359 174.990 -0.028 0.000 1.190 119 C CA -0.739 58.265 59.018 -0.024 0.000 1.904 119 C CB 2.008 29.721 27.740 -0.045 0.000 2.354 119 C HN 0.947 nan 8.230 nan 0.000 0.509 120 N N -0.072 118.602 118.700 -0.044 0.000 2.594 120 N HA 0.087 4.886 4.740 0.099 0.000 0.237 120 N C -0.617 174.892 175.510 -0.002 0.000 1.057 120 N CA 0.547 53.582 53.050 -0.025 0.000 0.883 120 N CB 0.610 39.054 38.487 -0.071 0.000 1.538 120 N HN 0.819 nan 8.380 nan 0.000 0.451 121 D N -0.528 119.867 120.400 -0.009 0.000 2.596 121 D HA 0.459 5.158 4.640 0.099 0.000 0.262 121 D C -1.202 175.100 176.300 0.004 0.000 1.210 121 D CA -0.265 53.742 54.000 0.011 0.000 0.873 121 D CB 2.232 43.051 40.800 0.032 0.000 1.408 121 D HN 0.332 nan 8.370 nan 0.000 0.441 122 C N -0.132 119.176 119.300 0.014 0.000 3.288 122 C HA 1.034 5.553 4.460 0.099 0.000 0.318 122 C C -1.367 173.633 174.990 0.016 0.000 1.356 122 C CA -0.802 58.209 59.018 -0.012 0.000 1.359 122 C CB 0.811 28.502 27.740 -0.082 0.000 1.688 122 C HN 0.730 nan 8.230 nan 0.000 0.467 123 A N 1.069 123.892 122.820 0.006 0.000 2.429 123 A HA 0.747 5.126 4.320 0.099 0.000 0.289 123 A C -1.271 176.363 177.584 0.083 0.000 1.043 123 A CA -0.172 51.921 52.037 0.094 0.000 0.722 123 A CB 0.506 19.579 19.000 0.121 0.000 1.243 123 A HN 0.796 nan 8.150 nan 0.000 0.415 124 F N 2.213 122.255 119.950 0.154 0.000 2.412 124 F HA 0.359 4.946 4.527 0.101 0.000 0.348 124 F C 1.006 176.882 175.800 0.127 0.000 1.102 124 F CA 0.090 58.121 58.000 0.051 0.000 1.196 124 F CB 1.152 40.126 39.000 -0.043 0.000 1.144 124 F HN 0.753 nan 8.300 nan 0.000 0.541 125 D N 1.453 122.066 120.400 0.356 0.000 2.423 125 D HA 0.035 4.734 4.640 0.099 0.000 0.255 125 D C 0.417 176.894 176.300 0.296 0.000 1.174 125 D CA -0.258 53.959 54.000 0.361 0.000 1.008 125 D CB 0.318 41.341 40.800 0.373 0.000 1.101 125 D HN 0.378 nan 8.370 nan 0.000 0.516 126 Y N -0.692 119.817 120.300 0.348 0.000 2.571 126 Y HA 0.032 4.642 4.550 0.101 0.000 0.294 126 Y C 1.510 177.476 175.900 0.110 0.000 1.141 126 Y CA 0.476 58.654 58.100 0.129 0.000 1.308 126 Y CB -0.587 37.806 38.460 -0.112 0.000 1.002 126 Y HN 0.545 nan 8.280 nan 0.000 0.551 127 E N -0.989 119.346 120.200 0.224 0.000 2.502 127 E HA 0.148 4.558 4.350 0.099 0.000 0.194 127 E C 1.618 178.190 176.600 -0.046 0.000 1.062 127 E CA 0.486 56.950 56.400 0.106 0.000 0.867 127 E CB -0.067 29.700 29.700 0.112 0.000 0.888 127 E HN 0.475 nan 8.360 nan 0.000 0.510 128 G N 1.646 110.249 108.800 -0.329 0.000 2.157 128 G HA2 -0.222 3.797 3.960 0.099 0.000 0.248 128 G HA3 -0.222 3.797 3.960 0.099 0.000 0.248 128 G C -0.039 174.745 174.900 -0.193 0.000 0.979 128 G CA -0.269 44.461 45.100 -0.616 0.000 0.650 128 G HN 0.158 nan 8.290 nan 0.000 0.529 129 N N -0.121 118.512 118.700 -0.111 0.000 2.518 129 N HA 0.538 5.337 4.740 0.099 0.000 0.283 129 N C -0.503 174.845 175.510 -0.269 0.000 1.119 129 N CA -0.243 52.668 53.050 -0.231 0.000 0.983 129 N CB 1.893 40.182 38.487 -0.330 0.000 1.139 129 N HN 0.274 nan 8.380 nan 0.000 0.465 130 L N 2.672 123.608 121.223 -0.477 0.000 2.298 130 L HA 0.461 4.860 4.340 0.099 0.000 0.284 130 L C -1.516 175.071 176.870 -0.472 0.000 1.013 130 L CA -0.624 53.860 54.840 -0.594 0.000 0.824 130 L CB 0.480 42.067 42.059 -0.787 0.000 1.221 130 L HN 0.433 nan 8.230 nan 0.000 0.418 131 W N 6.557 127.740 121.300 -0.195 0.000 2.390 131 W HA 0.675 5.394 4.660 0.098 0.000 0.312 131 W C -0.483 175.973 176.519 -0.105 0.000 1.123 131 W CA -0.242 57.031 57.345 -0.119 0.000 1.202 131 W CB 0.913 30.299 29.460 -0.122 0.000 1.251 131 W HN 0.275 nan 8.180 nan 0.000 0.511 132 I N 2.932 123.584 120.570 0.136 0.000 2.569 132 I HA 0.311 4.541 4.170 0.099 0.000 0.290 132 I C 0.151 176.324 176.117 0.093 0.000 1.088 132 I CA -1.086 60.260 61.300 0.076 0.000 1.047 132 I CB 2.199 40.233 38.000 0.058 0.000 1.237 132 I HN 0.327 nan 8.210 nan 0.000 0.421 133 T N 2.003 116.571 114.554 0.024 0.000 2.882 133 T HA 0.763 5.173 4.350 0.099 0.000 0.287 133 T C -0.107 174.586 174.700 -0.012 0.000 0.992 133 T CA -0.684 61.396 62.100 -0.033 0.000 1.076 133 T CB 1.724 70.526 68.868 -0.111 0.000 0.961 133 T HN 0.734 nan 8.240 nan 0.000 0.490 134 A N 4.268 127.078 122.820 -0.017 0.000 3.030 134 A HA 0.578 4.958 4.320 0.099 0.000 0.335 134 A C -2.002 175.513 177.584 -0.115 0.000 1.089 134 A CA -1.384 50.666 52.037 0.021 0.000 0.807 134 A CB 0.909 20.087 19.000 0.295 0.000 1.099 134 A HN 0.682 nan 8.150 nan 0.000 0.474 135 P HA 0.125 nan 4.420 nan 0.000 0.240 135 P C 0.756 177.829 177.300 -0.379 0.000 1.190 135 P CA 0.774 63.527 63.100 -0.578 0.000 0.781 135 P CB 0.337 31.170 31.700 -1.444 0.000 0.931 136 A N 0.416 123.146 122.820 -0.151 0.000 2.272 136 A HA 0.565 4.945 4.320 0.099 0.000 0.275 136 A C 1.107 178.798 177.584 0.178 0.000 1.096 136 A CA 0.017 52.059 52.037 0.007 0.000 0.822 136 A CB -0.343 18.709 19.000 0.087 0.000 1.088 136 A HN 0.185 nan 8.150 nan 0.000 0.495 137 G N -0.709 108.234 108.800 0.239 0.000 2.485 137 G HA2 0.410 4.429 3.960 0.099 0.000 0.260 137 G HA3 0.410 4.429 3.960 0.099 0.000 0.260 137 G C -0.082 174.860 174.900 0.071 0.000 1.459 137 G CA -0.476 44.712 45.100 0.146 0.000 1.060 137 G HN 0.829 nan 8.290 nan 0.000 0.546 138 E N -0.717 119.488 120.200 0.009 0.000 2.437 138 E HA 0.228 4.638 4.350 0.099 0.000 0.263 138 E C 0.807 177.417 176.600 0.016 0.000 1.030 138 E CA -0.267 56.137 56.400 0.007 0.000 0.934 138 E CB 0.964 30.647 29.700 -0.028 0.000 0.943 138 E HN 0.398 nan 8.360 nan 0.000 0.444 139 V N 0.225 120.136 119.914 -0.005 0.000 3.237 139 V HA 0.268 4.447 4.120 0.099 0.000 0.305 139 V C 0.520 176.565 176.094 -0.081 0.000 1.096 139 V CA -0.633 61.653 62.300 -0.023 0.000 1.130 139 V CB 0.420 32.212 31.823 -0.052 0.000 1.048 139 V HN 0.761 nan 8.190 nan 0.000 0.484 140 A N 3.501 126.246 122.820 -0.124 0.000 2.587 140 A HA 0.294 4.674 4.320 0.099 0.000 0.233 140 A C -0.563 176.781 177.584 -0.400 0.000 1.049 140 A CA 0.056 51.881 52.037 -0.354 0.000 0.754 140 A CB -0.598 18.163 19.000 -0.397 0.000 0.977 140 A HN 0.968 nan 8.150 nan 0.000 0.509 141 P HA 0.166 nan 4.420 nan 0.000 0.253 141 P C 0.438 177.551 177.300 -0.311 0.000 1.260 141 P CA 0.714 63.325 63.100 -0.816 0.000 0.800 141 P CB -0.235 31.124 31.700 -0.568 0.000 1.162 142 A N 0.787 123.503 122.820 -0.173 0.000 2.466 142 A HA 0.057 4.436 4.320 0.099 0.000 0.238 142 A C 0.222 177.810 177.584 0.008 0.000 1.074 142 A CA -0.010 51.990 52.037 -0.061 0.000 0.774 142 A CB -0.460 18.511 19.000 -0.049 0.000 1.015 142 A HN 0.062 nan 8.150 nan 0.000 0.498 143 D N -0.297 120.126 120.400 0.038 0.000 2.488 143 D HA 0.114 4.813 4.640 0.099 0.000 0.238 143 D C -0.312 176.065 176.300 0.129 0.000 1.138 143 D CA 0.629 54.683 54.000 0.090 0.000 0.873 143 D CB 0.097 40.932 40.800 0.058 0.000 1.183 143 D HN 0.375 nan 8.370 nan 0.000 0.458 144 Y N 3.120 123.446 120.300 0.044 0.000 2.526 144 Y HA 0.278 4.890 4.550 0.103 0.000 0.330 144 Y C 0.266 176.210 175.900 0.073 0.000 1.156 144 Y CA -0.063 58.071 58.100 0.057 0.000 1.419 144 Y CB 0.127 38.628 38.460 0.068 0.000 1.250 144 Y HN 0.363 nan 8.280 nan 0.000 0.540 145 T N 5.730 120.064 114.554 -0.367 0.000 2.883 145 T HA 0.791 5.200 4.350 0.099 0.000 0.301 145 T C -1.093 173.433 174.700 -0.290 0.000 1.158 145 T CA -1.313 60.632 62.100 -0.259 0.000 1.007 145 T CB 2.265 71.089 68.868 -0.073 0.000 1.186 145 T HN 0.822 nan 8.240 nan 0.000 0.499 146 R N -0.232 120.255 120.500 -0.022 0.000 2.668 146 R HA 0.547 4.947 4.340 0.099 0.000 0.272 146 R C -0.518 175.752 176.300 -0.050 0.000 1.019 146 R CA -0.700 55.398 56.100 -0.004 0.000 0.894 146 R CB 1.258 31.564 30.300 0.011 0.000 1.228 146 R HN 0.824 nan 8.270 nan 0.000 0.460 147 S N 2.085 117.523 115.700 -0.436 0.000 2.767 147 S HA 0.068 4.597 4.470 0.099 0.000 0.253 147 S C 1.085 175.613 174.600 -0.121 0.000 1.082 147 S CA -0.585 57.147 58.200 -0.779 0.000 1.148 147 S CB -0.113 62.438 63.200 -1.082 0.000 0.808 147 S HN 0.542 nan 8.310 nan 0.000 0.466 148 M N 1.110 120.738 119.600 0.046 0.000 2.254 148 M HA 0.018 4.558 4.480 0.099 0.000 0.265 148 M C 1.991 178.277 176.300 -0.023 0.000 1.066 148 M CA 1.566 56.866 55.300 0.001 0.000 1.123 148 M CB -0.912 31.616 32.600 -0.121 0.000 1.388 148 M HN 0.566 nan 8.290 nan 0.000 0.425 149 Q N -1.006 118.787 119.800 -0.012 0.000 2.423 149 Q HA 0.081 4.480 4.340 0.099 0.000 0.231 149 Q C -0.025 175.989 176.000 0.022 0.000 0.894 149 Q CA 0.341 56.151 55.803 0.012 0.000 0.938 149 Q CB 0.985 29.744 28.738 0.036 0.000 1.079 149 Q HN 0.282 nan 8.270 nan 0.000 0.552 150 E N 0.837 121.047 120.200 0.018 0.000 2.277 150 E HA 0.284 4.694 4.350 0.099 0.000 0.266 150 E C -0.918 175.652 176.600 -0.051 0.000 0.901 150 E CA -0.484 55.956 56.400 0.066 0.000 0.782 150 E CB 1.528 31.377 29.700 0.247 0.000 1.228 150 E HN -0.034 nan 8.360 nan 0.000 0.424 151 K N 2.125 122.534 120.400 0.015 0.000 2.222 151 K HA 0.182 4.561 4.320 0.099 0.000 0.243 151 K C 0.022 176.636 176.600 0.022 0.000 1.160 151 K CA -0.084 56.177 56.287 -0.042 0.000 1.090 151 K CB -0.405 32.072 32.500 -0.038 0.000 1.694 151 K HN 0.371 nan 8.250 nan 0.000 0.361 152 F N -2.039 117.900 119.950 -0.019 0.000 2.724 152 F HA 0.347 4.940 4.527 0.111 0.000 0.310 152 F C 0.626 176.406 175.800 -0.034 0.000 1.107 152 F CA -1.150 56.828 58.000 -0.036 0.000 1.218 152 F CB -0.012 38.967 39.000 -0.035 0.000 1.042 152 F HN 0.062 nan 8.300 nan 0.000 0.540 153 G N 0.967 109.668 108.800 -0.164 0.000 2.483 153 G HA2 0.466 4.485 3.960 0.099 0.000 0.248 153 G HA3 0.466 4.485 3.960 0.099 0.000 0.248 153 G C -0.592 174.319 174.900 0.019 0.000 1.248 153 G CA -0.128 44.910 45.100 -0.103 0.000 0.838 153 G HN 0.303 nan 8.290 nan 0.000 0.566 154 S N -0.134 115.559 115.700 -0.011 0.000 2.677 154 S HA 0.701 5.231 4.470 0.099 0.000 0.304 154 S C -0.646 173.884 174.600 -0.115 0.000 1.108 154 S CA -0.636 57.514 58.200 -0.084 0.000 0.944 154 S CB 1.536 64.587 63.200 -0.248 0.000 1.127 154 S HN 0.439 nan 8.310 nan 0.000 0.511 155 I N 1.589 122.036 120.570 -0.205 0.000 2.545 155 I HA 0.471 4.700 4.170 0.099 0.000 0.292 155 I C -1.343 174.592 176.117 -0.303 0.000 1.040 155 I CA -0.541 60.673 61.300 -0.142 0.000 1.068 155 I CB 1.123 39.097 38.000 -0.044 0.000 1.251 155 I HN 0.637 nan 8.210 nan 0.000 0.424 156 Y N 3.292 123.594 120.300 0.003 0.000 2.562 156 Y HA 0.543 5.154 4.550 0.101 0.000 0.343 156 Y C 0.054 175.906 175.900 -0.080 0.000 1.025 156 Y CA -0.595 57.489 58.100 -0.028 0.000 1.082 156 Y CB 2.122 40.565 38.460 -0.030 0.000 1.264 156 Y HN 0.577 nan 8.280 nan 0.000 0.478 157 C N 3.325 122.608 119.300 -0.029 0.000 2.346 157 C HA 0.544 5.064 4.460 0.099 0.000 0.326 157 C C -1.131 173.723 174.990 -0.226 0.000 1.224 157 C CA -0.942 57.825 59.018 -0.418 0.000 1.408 157 C CB -1.329 25.861 27.740 -0.917 0.000 2.089 157 C HN 0.687 nan 8.230 nan 0.000 0.456 158 F N 6.730 126.470 119.950 -0.349 0.000 2.350 158 F HA 0.487 5.073 4.527 0.098 0.000 0.365 158 F C 0.883 176.523 175.800 -0.266 0.000 1.122 158 F CA -0.085 57.772 58.000 -0.239 0.000 1.139 158 F CB 0.940 39.835 39.000 -0.175 0.000 1.220 158 F HN 0.746 nan 8.300 nan 0.000 0.499 159 T N 0.612 114.711 114.554 -0.759 0.000 2.847 159 T HA 0.198 4.608 4.350 0.099 0.000 0.279 159 T C 1.473 175.824 174.700 -0.581 0.000 0.984 159 T CA 0.068 61.828 62.100 -0.568 0.000 0.988 159 T CB 1.179 69.812 68.868 -0.392 0.000 1.040 159 T HN 0.647 nan 8.240 nan 0.000 0.528 160 T N -1.185 113.171 114.554 -0.330 0.000 2.849 160 T HA -0.160 4.250 4.350 0.099 0.000 0.270 160 T C 1.180 175.759 174.700 -0.202 0.000 1.066 160 T CA 1.402 63.373 62.100 -0.215 0.000 1.130 160 T CB -0.683 68.113 68.868 -0.119 0.000 0.864 160 T HN 0.832 nan 8.240 nan 0.000 0.481 161 D N 1.005 121.274 120.400 -0.219 0.000 2.325 161 D HA 0.229 4.929 4.640 0.099 0.000 0.225 161 D C 1.439 177.623 176.300 -0.193 0.000 1.096 161 D CA 0.369 54.274 54.000 -0.158 0.000 0.844 161 D CB -0.704 40.030 40.800 -0.110 0.000 0.925 161 D HN 0.642 nan 8.370 nan 0.000 0.513 162 G N 0.540 109.115 108.800 -0.376 0.000 2.137 162 G HA2 -0.242 3.777 3.960 0.099 0.000 0.237 162 G HA3 -0.242 3.777 3.960 0.099 0.000 0.237 162 G C -0.163 174.592 174.900 -0.241 0.000 1.002 162 G CA -0.303 44.573 45.100 -0.373 0.000 0.702 162 G HN 0.342 nan 8.290 nan 0.000 0.515 163 Q N -0.760 118.848 119.800 -0.319 0.000 2.241 163 Q HA 0.645 5.044 4.340 0.099 0.000 0.254 163 Q C 0.124 176.104 176.000 -0.032 0.000 0.917 163 Q CA -0.768 54.967 55.803 -0.113 0.000 0.919 163 Q CB 1.603 30.269 28.738 -0.120 0.000 1.237 163 Q HN 0.362 nan 8.270 nan 0.000 0.434 164 M N 3.956 123.644 119.600 0.146 0.000 2.152 164 M HA 0.365 4.905 4.480 0.099 0.000 0.354 164 M C -1.448 174.942 176.300 0.151 0.000 1.173 164 M CA 0.065 55.490 55.300 0.208 0.000 1.110 164 M CB -0.064 32.620 32.600 0.140 0.000 1.366 164 M HN 0.497 nan 8.290 nan 0.000 0.415 165 I N 3.479 124.123 120.570 0.124 0.000 2.330 165 I HA 0.277 4.506 4.170 0.099 0.000 0.289 165 I C 0.064 176.265 176.117 0.141 0.000 1.001 165 I CA -0.701 60.653 61.300 0.090 0.000 1.193 165 I CB 1.514 39.501 38.000 -0.021 0.000 1.345 165 I HN 0.587 nan 8.210 nan 0.000 0.461 166 Q N 4.996 124.860 119.800 0.107 0.000 2.271 166 Q HA 0.105 4.505 4.340 0.099 0.000 0.273 166 Q C 0.662 176.580 176.000 -0.137 0.000 1.051 166 Q CA -0.151 55.549 55.803 -0.172 0.000 0.901 166 Q CB 1.093 29.704 28.738 -0.212 0.000 1.174 166 Q HN 0.748 nan 8.270 nan 0.000 0.385 167 V N -0.063 119.754 119.914 -0.162 0.000 3.635 167 V HA 0.389 4.569 4.120 0.099 0.000 0.266 167 V C 0.088 176.111 176.094 -0.118 0.000 1.316 167 V CA 0.234 62.477 62.300 -0.096 0.000 1.060 167 V CB 0.863 32.673 31.823 -0.020 0.000 0.820 167 V HN 0.650 nan 8.190 nan 0.000 0.447 168 D N -0.295 120.024 120.400 -0.136 0.000 2.639 168 D HA 0.641 5.340 4.640 0.099 0.000 0.271 168 D C -0.741 175.493 176.300 -0.109 0.000 1.254 168 D CA 0.726 54.674 54.000 -0.087 0.000 0.810 168 D CB 2.467 43.281 40.800 0.023 0.000 1.351 168 D HN 0.480 nan 8.370 nan 0.000 0.427 169 T N -2.097 112.369 114.554 -0.147 0.000 2.812 169 T HA 0.696 5.105 4.350 0.099 0.000 0.294 169 T C 0.020 174.549 174.700 -0.285 0.000 1.159 169 T CA -0.061 61.949 62.100 -0.151 0.000 1.008 169 T CB 1.300 70.093 68.868 -0.125 0.000 1.289 169 T HN 1.276 nan 8.240 nan 0.000 0.514 170 A N -0.255 122.447 122.820 -0.196 0.000 3.009 170 A HA -0.022 4.357 4.320 0.099 0.000 0.264 170 A C -0.180 177.179 177.584 -0.374 0.000 1.408 170 A CA 0.125 52.021 52.037 -0.235 0.000 0.789 170 A CB -2.787 16.069 19.000 -0.239 0.000 1.040 170 A HN 0.769 nan 8.150 nan 0.000 0.576 171 F N -0.390 119.450 119.950 -0.183 0.000 2.379 171 F HA 0.513 5.084 4.527 0.074 0.000 0.332 171 F C 1.101 176.800 175.800 -0.167 0.000 1.096 171 F CA -0.030 57.851 58.000 -0.199 0.000 1.105 171 F CB 1.204 40.075 39.000 -0.216 0.000 1.189 171 F HN 0.358 nan 8.300 nan 0.000 0.515 172 Q N 3.250 123.138 119.800 0.147 0.000 2.681 172 Q HA 0.225 4.625 4.340 0.099 0.000 0.222 172 Q C -1.118 174.970 176.000 0.146 0.000 1.258 172 Q CA -0.377 55.467 55.803 0.069 0.000 1.014 172 Q CB -0.347 28.441 28.738 0.084 0.000 1.384 172 Q HN 0.656 nan 8.270 nan 0.000 0.570 173 F N 2.718 122.601 119.950 -0.112 0.000 2.659 173 F HA -0.165 4.413 4.527 0.085 0.000 0.368 173 F C -2.296 173.445 175.800 -0.100 0.000 1.083 173 F CA -0.383 57.544 58.000 -0.122 0.000 1.195 173 F CB -0.294 38.630 39.000 -0.128 0.000 1.616 173 F HN 0.435 nan 8.300 nan 0.000 0.801 174 P HA 0.122 nan 4.420 nan 0.000 0.268 174 P C -0.288 176.872 177.300 -0.235 0.000 1.205 174 P CA 0.320 63.246 63.100 -0.290 0.000 0.771 174 P CB 1.624 33.077 31.700 -0.411 0.000 0.858 175 N N 1.700 120.337 118.700 -0.105 0.000 2.711 175 N HA 0.174 4.974 4.740 0.099 0.000 0.140 175 N C 0.436 175.942 175.510 -0.006 0.000 1.711 175 N CA 0.210 53.262 53.050 0.004 0.000 1.234 175 N CB -0.232 38.360 38.487 0.173 0.000 0.931 175 N HN 0.406 nan 8.380 nan 0.000 0.489 176 G N 1.001 109.814 108.800 0.022 0.000 2.636 176 G HA2 0.451 4.470 3.960 0.099 0.000 0.246 176 G HA3 0.451 4.470 3.960 0.099 0.000 0.246 176 G C -0.450 174.424 174.900 -0.043 0.000 1.216 176 G CA -0.006 45.100 45.100 0.009 0.000 0.854 176 G HN 0.496 nan 8.290 nan 0.000 0.572 177 I N -0.410 120.137 120.570 -0.038 0.000 2.842 177 I HA 0.661 4.890 4.170 0.099 0.000 0.297 177 I C -0.757 175.325 176.117 -0.059 0.000 1.380 177 I CA -0.769 60.490 61.300 -0.068 0.000 1.018 177 I CB 2.045 40.022 38.000 -0.038 0.000 1.311 177 I HN 0.886 nan 8.210 nan 0.000 0.439 178 A N 5.370 128.124 122.820 -0.109 0.000 2.612 178 A HA 0.793 5.173 4.320 0.099 0.000 0.293 178 A C -2.058 175.494 177.584 -0.054 0.000 1.075 178 A CA -0.524 51.480 52.037 -0.055 0.000 0.680 178 A CB 1.905 20.776 19.000 -0.214 0.000 1.279 178 A HN 0.416 nan 8.150 nan 0.000 0.411 179 V N 1.336 121.267 119.914 0.029 0.000 2.448 179 V HA 0.575 4.754 4.120 0.099 0.000 0.295 179 V C 0.234 176.162 176.094 -0.278 0.000 1.025 179 V CA -0.561 61.600 62.300 -0.232 0.000 0.859 179 V CB 1.564 33.175 31.823 -0.354 0.000 0.988 179 V HN 0.926 nan 8.190 nan 0.000 0.431 180 R N 3.529 123.698 120.500 -0.552 0.000 2.349 180 R HA 0.464 4.863 4.340 0.099 0.000 0.299 180 R C -0.651 175.169 176.300 -0.799 0.000 1.027 180 R CA -0.388 55.204 56.100 -0.847 0.000 0.958 180 R CB 0.620 30.390 30.300 -0.883 0.000 1.047 180 R HN 0.805 nan 8.270 nan 0.000 0.468 181 H N 3.882 122.748 119.070 -0.340 0.000 2.621 181 H HA 0.271 4.888 4.556 0.100 0.000 0.360 181 H C 0.225 175.710 175.328 0.262 0.000 1.163 181 H CA -0.904 55.135 56.048 -0.014 0.000 1.194 181 H CB 1.557 31.255 29.762 -0.106 0.000 1.649 181 H HN 0.350 nan 8.280 nan 0.000 0.532 182 M N 1.322 121.181 119.600 0.433 0.000 2.207 182 M HA -0.064 4.476 4.480 0.099 0.000 0.311 182 M C 1.319 177.717 176.300 0.164 0.000 1.127 182 M CA -0.083 55.314 55.300 0.162 0.000 1.181 182 M CB 0.105 32.680 32.600 -0.041 0.000 1.409 182 M HN 0.552 nan 8.290 nan 0.000 0.461 183 N N 1.634 120.389 118.700 0.092 0.000 2.272 183 N HA -0.166 4.633 4.740 0.099 0.000 0.185 183 N C 0.836 176.401 175.510 0.093 0.000 1.014 183 N CA 1.365 54.468 53.050 0.089 0.000 0.870 183 N CB -0.377 38.144 38.487 0.056 0.000 0.975 183 N HN 0.604 nan 8.380 nan 0.000 0.433 184 D N -1.242 119.207 120.400 0.081 0.000 2.349 184 D HA 0.075 4.775 4.640 0.099 0.000 0.224 184 D C 1.218 177.586 176.300 0.113 0.000 1.029 184 D CA 0.798 54.845 54.000 0.078 0.000 0.879 184 D CB -0.297 40.532 40.800 0.049 0.000 0.906 184 D HN 0.240 nan 8.370 nan 0.000 0.528 185 G N 0.850 109.763 108.800 0.189 0.000 2.195 185 G HA2 -0.299 3.721 3.960 0.099 0.000 0.224 185 G HA3 -0.299 3.721 3.960 0.099 0.000 0.224 185 G C 0.311 175.433 174.900 0.371 0.000 0.990 185 G CA -0.039 45.239 45.100 0.296 0.000 0.639 185 G HN 0.745 nan 8.290 nan 0.000 0.514 186 R N 0.794 121.456 120.500 0.269 0.000 2.401 186 R HA 0.518 4.917 4.340 0.099 0.000 0.299 186 R C -2.683 173.808 176.300 0.319 0.000 1.064 186 R CA -1.206 55.044 56.100 0.250 0.000 1.000 186 R CB 0.325 30.705 30.300 0.134 0.000 0.973 186 R HN 0.117 nan 8.270 nan 0.000 0.438 187 P HA -0.017 nan 4.420 nan 0.000 0.271 187 P C -1.149 176.182 177.300 0.052 0.000 1.220 187 P CA 0.005 63.078 63.100 -0.044 0.000 0.768 187 P CB 0.166 31.845 31.700 -0.033 0.000 0.848 188 Y N 0.889 121.041 120.300 -0.247 0.000 2.563 188 Y HA 0.417 5.028 4.550 0.101 0.000 0.273 188 Y C -0.145 175.641 175.900 -0.189 0.000 1.034 188 Y CA -0.246 57.757 58.100 -0.160 0.000 1.217 188 Y CB 0.296 38.706 38.460 -0.084 0.000 1.380 188 Y HN 0.287 nan 8.280 nan 0.000 0.568 189 Q N 1.493 120.851 119.800 -0.737 0.000 2.359 189 Q HA 0.551 4.951 4.340 0.099 0.000 0.274 189 Q C -2.361 173.314 176.000 -0.541 0.000 1.074 189 Q CA -1.152 54.312 55.803 -0.566 0.000 0.810 189 Q CB 2.717 31.056 28.738 -0.665 0.000 1.342 189 Q HN 0.367 nan 8.270 nan 0.000 0.427 190 L N 4.402 125.359 121.223 -0.443 0.000 2.307 190 L HA 0.563 4.962 4.340 0.099 0.000 0.284 190 L C -1.470 175.224 176.870 -0.294 0.000 1.023 190 L CA -0.461 54.110 54.840 -0.447 0.000 0.810 190 L CB 1.433 43.162 42.059 -0.550 0.000 1.231 190 L HN 0.590 nan 8.230 nan 0.000 0.423 191 I N 6.020 126.396 120.570 -0.322 0.000 2.433 191 I HA 0.477 4.707 4.170 0.099 0.000 0.292 191 I C -0.614 175.373 176.117 -0.218 0.000 1.001 191 I CA -0.659 60.422 61.300 -0.365 0.000 1.119 191 I CB 1.771 39.414 38.000 -0.595 0.000 1.289 191 I HN 0.245 nan 8.210 nan 0.000 0.438 192 V N 4.891 124.725 119.914 -0.133 0.000 2.531 192 V HA 0.602 4.782 4.120 0.099 0.000 0.301 192 V C 0.361 176.400 176.094 -0.091 0.000 1.034 192 V CA -0.850 61.370 62.300 -0.132 0.000 0.865 192 V CB 1.810 33.517 31.823 -0.194 0.000 0.995 192 V HN 0.877 nan 8.190 nan 0.000 0.424 193 A N 3.580 126.345 122.820 -0.092 0.000 2.401 193 A HA 0.572 4.952 4.320 0.099 0.000 0.259 193 A C 0.084 177.658 177.584 -0.016 0.000 1.103 193 A CA -0.167 51.857 52.037 -0.021 0.000 0.789 193 A CB 0.324 19.328 19.000 0.006 0.000 1.035 193 A HN 0.883 nan 8.150 nan 0.000 0.491 194 E N 2.444 122.707 120.200 0.104 0.000 2.149 194 E HA 0.272 4.682 4.350 0.099 0.000 0.255 194 E C 0.322 177.015 176.600 0.154 0.000 0.888 194 E CA -0.359 56.132 56.400 0.152 0.000 0.742 194 E CB 0.718 30.648 29.700 0.384 0.000 1.164 194 E HN 0.724 nan 8.360 nan 0.000 0.422 195 T N 4.519 119.160 114.554 0.146 0.000 2.569 195 T HA -0.076 4.334 4.350 0.099 0.000 0.263 195 T C -1.084 173.640 174.700 0.040 0.000 1.074 195 T CA 1.293 63.441 62.100 0.081 0.000 1.176 195 T CB -0.669 68.209 68.868 0.018 0.000 0.863 195 T HN 0.520 nan 8.240 nan 0.000 0.410 196 P HA -0.020 nan 4.420 nan 0.000 0.226 196 P C 1.359 178.672 177.300 0.023 0.000 1.153 196 P CA 1.243 64.335 63.100 -0.014 0.000 0.777 196 P CB -0.473 31.209 31.700 -0.030 0.000 0.794 197 T N -4.118 110.484 114.554 0.079 0.000 3.129 197 T HA 0.105 4.515 4.350 0.099 0.000 0.251 197 T C 0.815 175.559 174.700 0.073 0.000 1.117 197 T CA -0.108 62.050 62.100 0.096 0.000 1.034 197 T CB -0.668 68.307 68.868 0.179 0.000 0.968 197 T HN -0.103 nan 8.240 nan 0.000 0.526 198 K N 0.468 120.902 120.400 0.057 0.000 3.129 198 K HA -0.120 4.259 4.320 0.099 0.000 0.273 198 K C -0.541 176.080 176.600 0.035 0.000 1.123 198 K CA 0.817 57.137 56.287 0.054 0.000 0.800 198 K CB -2.004 30.522 32.500 0.044 0.000 1.238 198 K HN 0.603 nan 8.250 nan 0.000 0.492 199 K N 0.177 120.578 120.400 0.001 0.000 2.328 199 K HA 0.630 5.010 4.320 0.099 0.000 0.246 199 K C 0.104 176.621 176.600 -0.139 0.000 0.955 199 K CA -0.896 55.283 56.287 -0.179 0.000 0.817 199 K CB 1.648 33.953 32.500 -0.324 0.000 1.208 199 K HN -0.050 nan 8.250 nan 0.000 0.432 200 L N 1.744 122.807 121.223 -0.267 0.000 2.322 200 L HA 0.485 4.885 4.340 0.099 0.000 0.281 200 L C -1.143 175.590 176.870 -0.227 0.000 1.014 200 L CA -0.824 53.919 54.840 -0.160 0.000 0.815 200 L CB 0.935 42.908 42.059 -0.143 0.000 1.247 200 L HN 0.489 nan 8.230 nan 0.000 0.421 201 W N 1.534 122.762 121.300 -0.120 0.000 2.570 201 W HA 0.580 5.254 4.660 0.023 0.000 0.337 201 W C 0.247 176.620 176.519 -0.242 0.000 1.067 201 W CA -0.278 56.988 57.345 -0.131 0.000 1.229 201 W CB 2.067 31.476 29.460 -0.084 0.000 1.355 201 W HN 0.461 nan 8.180 nan 0.000 0.555 202 S N 1.201 116.876 115.700 -0.041 0.000 2.600 202 S HA 0.806 5.336 4.470 0.099 0.000 0.300 202 S C -1.520 172.902 174.600 -0.297 0.000 1.087 202 S CA -0.760 57.317 58.200 -0.205 0.000 0.965 202 S CB 1.641 64.677 63.200 -0.274 0.000 1.089 202 S HN 0.382 nan 8.310 nan 0.000 0.496 203 Y N -0.738 119.497 120.300 -0.109 0.000 2.588 203 Y HA 0.468 5.078 4.550 0.101 0.000 0.343 203 Y C -0.675 175.141 175.900 -0.140 0.000 1.065 203 Y CA -1.102 56.949 58.100 -0.082 0.000 1.038 203 Y CB 1.287 39.682 38.460 -0.108 0.000 1.297 203 Y HN 0.571 nan 8.280 nan 0.000 0.467 204 D N 2.042 122.504 120.400 0.103 0.000 2.277 204 D HA 0.318 5.017 4.640 0.099 0.000 0.249 204 D C -0.398 175.900 176.300 -0.005 0.000 1.134 204 D CA 0.092 54.117 54.000 0.041 0.000 0.863 204 D CB 1.212 42.060 40.800 0.079 0.000 1.143 204 D HN 0.381 nan 8.370 nan 0.000 0.458 205 I N 3.535 124.059 120.570 -0.078 0.000 2.322 205 I HA 0.035 4.264 4.170 0.099 0.000 0.292 205 I C 1.623 177.755 176.117 0.025 0.000 1.060 205 I CA -0.302 60.941 61.300 -0.097 0.000 1.309 205 I CB 0.828 38.695 38.000 -0.222 0.000 1.415 205 I HN 0.038 nan 8.210 nan 0.000 0.492 206 K N 4.577 125.009 120.400 0.054 0.000 2.356 206 K HA 0.327 4.707 4.320 0.099 0.000 0.195 206 K C 0.719 177.365 176.600 0.077 0.000 1.037 206 K CA 0.083 56.409 56.287 0.065 0.000 1.014 206 K CB 0.810 33.345 32.500 0.058 0.000 0.815 206 K HN 0.844 nan 8.250 nan 0.000 0.507 207 G N 1.182 110.047 108.800 0.109 0.000 2.320 207 G HA2 0.195 4.215 3.960 0.099 0.000 0.296 207 G HA3 0.195 4.215 3.960 0.099 0.000 0.296 207 G C -3.232 171.766 174.900 0.164 0.000 1.306 207 G CA -1.002 44.164 45.100 0.109 0.000 0.836 207 G HN -0.305 nan 8.290 nan 0.000 0.517 208 P HA 0.355 nan 4.420 nan 0.000 0.262 208 P C 0.685 177.974 177.300 -0.018 0.000 1.199 208 P CA 1.771 64.887 63.100 0.028 0.000 0.763 208 P CB 1.120 32.792 31.700 -0.047 0.000 0.790 209 A N 2.686 125.427 122.820 -0.131 0.000 2.847 209 A HA -0.270 4.109 4.320 0.099 0.000 0.263 209 A C -0.054 177.585 177.584 0.093 0.000 1.391 209 A CA 1.230 53.186 52.037 -0.135 0.000 0.866 209 A CB -2.489 16.396 19.000 -0.192 0.000 1.057 209 A HN 0.565 nan 8.150 nan 0.000 0.673 210 K N 0.263 120.795 120.400 0.220 0.000 2.521 210 K HA 0.686 5.065 4.320 0.099 0.000 0.248 210 K C -0.214 176.460 176.600 0.124 0.000 0.978 210 K CA 0.117 56.483 56.287 0.131 0.000 0.947 210 K CB 1.275 33.825 32.500 0.084 0.000 1.165 210 K HN 0.694 nan 8.250 nan 0.000 0.445 211 I N -1.512 119.092 120.570 0.057 0.000 2.646 211 I HA 0.622 4.852 4.170 0.099 0.000 0.299 211 I C -0.591 175.561 176.117 0.058 0.000 1.036 211 I CA -0.764 60.522 61.300 -0.024 0.000 1.074 211 I CB 2.168 39.990 38.000 -0.297 0.000 1.258 211 I HN 0.433 nan 8.210 nan 0.000 0.430 212 E N 1.887 122.171 120.200 0.140 0.000 2.456 212 E HA 0.331 4.740 4.350 0.099 0.000 0.278 212 E C -0.948 175.769 176.600 0.196 0.000 1.034 212 E CA -1.093 55.404 56.400 0.162 0.000 0.846 212 E CB 1.088 30.845 29.700 0.094 0.000 1.460 212 E HN 0.726 nan 8.360 nan 0.000 0.463 213 N N 1.474 120.253 118.700 0.132 0.000 2.756 213 N HA -0.178 4.622 4.740 0.099 0.000 0.248 213 N C -1.113 174.428 175.510 0.051 0.000 1.062 213 N CA 0.712 53.816 53.050 0.090 0.000 0.696 213 N CB -0.866 37.670 38.487 0.082 0.000 0.946 213 N HN 0.454 nan 8.380 nan 0.000 0.548 214 K N 1.183 121.597 120.400 0.023 0.000 2.447 214 K HA 0.060 4.440 4.320 0.099 0.000 0.281 214 K C -0.394 176.224 176.600 0.030 0.000 1.031 214 K CA 0.447 56.625 56.287 -0.182 0.000 1.019 214 K CB 0.343 32.762 32.500 -0.136 0.000 0.918 214 K HN 0.203 nan 8.250 nan 0.000 0.476 215 K N 2.574 123.018 120.400 0.073 0.000 2.502 215 K HA 0.237 4.617 4.320 0.099 0.000 0.257 215 K C -1.261 175.331 176.600 -0.012 0.000 0.938 215 K CA -1.020 55.322 56.287 0.091 0.000 0.819 215 K CB 2.241 34.776 32.500 0.057 0.000 1.333 215 K HN 0.188 nan 8.250 nan 0.000 0.434 216 V N 2.647 122.377 119.914 -0.306 0.000 2.381 216 V HA -0.001 4.179 4.120 0.099 0.000 0.257 216 V C 0.364 176.255 176.094 -0.339 0.000 1.057 216 V CA 0.136 62.027 62.300 -0.680 0.000 1.013 216 V CB -0.188 31.197 31.823 -0.730 0.000 1.069 216 V HN 0.848 nan 8.190 nan 0.000 0.484 217 W N 4.827 125.845 121.300 -0.470 0.000 2.588 217 W HA 0.431 5.145 4.660 0.089 0.000 0.277 217 W C 0.993 177.294 176.519 -0.363 0.000 1.221 217 W CA 0.695 57.849 57.345 -0.319 0.000 1.355 217 W CB 0.431 29.740 29.460 -0.252 0.000 1.083 217 W HN 0.585 nan 8.180 nan 0.000 0.581 218 G N 0.171 108.763 108.800 -0.346 0.000 2.719 218 G HA2 0.363 4.382 3.960 0.099 0.000 0.298 218 G HA3 0.363 4.382 3.960 0.099 0.000 0.298 218 G C -2.069 172.532 174.900 -0.500 0.000 1.411 218 G CA -0.685 44.119 45.100 -0.493 0.000 0.991 218 G HN 0.055 nan 8.290 nan 0.000 0.509 219 H N 2.125 121.218 119.070 0.038 0.000 2.481 219 H HA 0.336 4.943 4.556 0.085 0.000 0.333 219 H C -0.287 175.173 175.328 0.220 0.000 1.066 219 H CA -0.420 55.669 56.048 0.068 0.000 1.209 219 H CB 2.143 31.913 29.762 0.013 0.000 1.445 219 H HN 0.186 nan 8.280 nan 0.000 0.488 220 I N 5.518 126.237 120.570 0.248 0.000 2.315 220 I HA 0.182 4.411 4.170 0.099 0.000 0.291 220 I C -2.026 174.199 176.117 0.181 0.000 1.006 220 I CA -2.380 59.076 61.300 0.259 0.000 1.265 220 I CB 1.008 39.132 38.000 0.207 0.000 1.387 220 I HN 0.240 nan 8.210 nan 0.000 0.475 221 P HA 0.314 nan 4.420 nan 0.000 0.269 221 P C 0.139 177.545 177.300 0.177 0.000 1.215 221 P CA 0.432 63.592 63.100 0.100 0.000 0.780 221 P CB 0.576 32.286 31.700 0.017 0.000 0.898 222 G N 0.926 109.805 108.800 0.131 0.000 2.662 222 G HA2 0.026 4.045 3.960 0.099 0.000 0.686 222 G HA3 0.026 4.045 3.960 0.099 0.000 0.686 222 G C 0.135 175.062 174.900 0.045 0.000 1.271 222 G CA -0.107 45.115 45.100 0.203 0.000 0.816 222 G HN 0.685 nan 8.290 nan 0.000 0.608 223 T N -2.259 112.332 114.554 0.063 0.000 3.145 223 T HA 0.358 4.768 4.350 0.099 0.000 0.281 223 T C 0.889 175.556 174.700 -0.054 0.000 1.003 223 T CA 0.769 62.843 62.100 -0.043 0.000 0.901 223 T CB -0.287 68.585 68.868 0.007 0.000 1.112 223 T HN 1.464 nan 8.240 nan 0.000 0.535 224 H N 0.877 119.983 119.070 0.060 0.000 2.836 224 H HA 0.310 4.935 4.556 0.114 0.000 0.368 224 H C -0.356 175.035 175.328 0.104 0.000 1.164 224 H CA -0.170 55.925 56.048 0.078 0.000 1.425 224 H CB 0.489 30.302 29.762 0.086 0.000 1.414 224 H HN 0.094 nan 8.280 nan 0.000 0.614 225 E N 0.718 121.020 120.200 0.171 0.000 2.344 225 E HA 0.325 4.735 4.350 0.099 0.000 0.270 225 E C 0.921 177.723 176.600 0.335 0.000 1.021 225 E CA 0.947 57.433 56.400 0.144 0.000 0.887 225 E CB 1.033 30.825 29.700 0.154 0.000 0.997 225 E HN 0.908 nan 8.360 nan 0.000 0.429 226 G N 1.201 110.092 108.800 0.152 0.000 2.295 226 G HA2 0.328 4.348 3.960 0.099 0.000 0.195 226 G HA3 0.328 4.348 3.960 0.099 0.000 0.195 226 G C 0.039 175.002 174.900 0.104 0.000 1.269 226 G CA -0.044 45.202 45.100 0.244 0.000 1.170 226 G HN 1.026 nan 8.290 nan 0.000 0.511 227 G N -1.579 107.393 108.800 0.287 0.000 2.302 227 G HA2 0.574 4.594 3.960 0.099 0.000 0.276 227 G HA3 0.574 4.594 3.960 0.099 0.000 0.276 227 G C 0.191 175.231 174.900 0.234 0.000 1.316 227 G CA 1.019 46.243 45.100 0.207 0.000 0.988 227 G HN 2.479 nan 8.290 nan 0.000 0.479 228 A N -0.025 122.901 122.820 0.177 0.000 2.524 228 A HA 0.518 4.897 4.320 0.099 0.000 0.250 228 A C 0.664 178.334 177.584 0.144 0.000 1.078 228 A CA 1.624 53.762 52.037 0.169 0.000 0.761 228 A CB 0.386 19.460 19.000 0.123 0.000 1.012 228 A HN 0.863 nan 8.150 nan 0.000 0.500 229 D N 1.780 122.282 120.400 0.170 0.000 3.305 229 D HA 0.389 5.088 4.640 0.099 0.000 0.221 229 D C 1.035 177.416 176.300 0.135 0.000 1.187 229 D CA 0.843 54.935 54.000 0.153 0.000 1.276 229 D CB 0.042 40.966 40.800 0.206 0.000 0.924 229 D HN 0.651 nan 8.370 nan 0.000 0.189 230 G N 0.063 108.957 108.800 0.155 0.000 2.504 230 G HA2 0.581 4.600 3.960 0.099 0.000 0.288 230 G HA3 0.581 4.600 3.960 0.099 0.000 0.288 230 G C -0.019 174.951 174.900 0.116 0.000 1.182 230 G CA -0.209 44.971 45.100 0.133 0.000 0.894 230 G HN 0.494 nan 8.290 nan 0.000 0.521 231 M N -0.505 119.146 119.600 0.085 0.000 2.644 231 M HA 0.711 5.251 4.480 0.099 0.000 0.273 231 M C -2.211 174.108 176.300 0.033 0.000 1.253 231 M CA -0.993 54.325 55.300 0.030 0.000 0.852 231 M CB 2.862 35.419 32.600 -0.073 0.000 1.708 231 M HN 0.348 nan 8.290 nan 0.000 0.471 232 D N 0.427 120.822 120.400 -0.008 0.000 2.648 232 D HA 0.501 5.200 4.640 0.099 0.000 0.244 232 D C -1.937 174.357 176.300 -0.011 0.000 1.244 232 D CA -0.204 53.824 54.000 0.047 0.000 0.772 232 D CB 2.283 43.234 40.800 0.252 0.000 1.379 232 D HN 0.511 nan 8.370 nan 0.000 0.428 233 F N 1.431 121.469 119.950 0.147 0.000 2.379 233 F HA 0.194 4.782 4.527 0.101 0.000 0.332 233 F C 1.219 177.058 175.800 0.066 0.000 1.096 233 F CA -0.474 57.597 58.000 0.119 0.000 1.105 233 F CB 0.815 39.853 39.000 0.064 0.000 1.189 233 F HN 0.151 nan 8.300 nan 0.000 0.515 234 D N 0.592 121.190 120.400 0.330 0.000 2.451 234 D HA 0.071 4.771 4.640 0.099 0.000 0.259 234 D C 0.756 177.117 176.300 0.102 0.000 1.201 234 D CA -0.465 53.603 54.000 0.114 0.000 1.028 234 D CB 0.201 41.295 40.800 0.490 0.000 1.095 234 D HN 0.743 nan 8.370 nan 0.000 0.539 235 E N -1.028 119.186 120.200 0.024 0.000 2.418 235 E HA -0.155 4.254 4.350 0.099 0.000 0.197 235 E C -0.051 176.595 176.600 0.077 0.000 1.026 235 E CA 0.673 57.089 56.400 0.027 0.000 0.862 235 E CB -0.212 29.484 29.700 -0.008 0.000 0.799 235 E HN 0.289 nan 8.360 nan 0.000 0.518 236 D N 0.825 121.305 120.400 0.133 0.000 2.368 236 D HA 0.059 4.759 4.640 0.099 0.000 0.218 236 D C -0.288 176.111 176.300 0.165 0.000 1.112 236 D CA -0.041 54.040 54.000 0.136 0.000 0.834 236 D CB 0.172 41.061 40.800 0.149 0.000 0.953 236 D HN 0.106 nan 8.370 nan 0.000 0.505 237 N N 0.372 119.177 118.700 0.174 0.000 2.782 237 N HA -0.198 4.601 4.740 0.099 0.000 0.251 237 N C -0.756 175.023 175.510 0.448 0.000 1.101 237 N CA 0.411 53.565 53.050 0.174 0.000 0.764 237 N CB -2.109 36.357 38.487 -0.035 0.000 1.122 237 N HN 0.404 nan 8.380 nan 0.000 0.561 238 N N 0.571 119.544 118.700 0.456 0.000 2.530 238 N HA 0.342 5.141 4.740 0.099 0.000 0.273 238 N C -0.070 175.736 175.510 0.493 0.000 1.173 238 N CA -0.367 52.969 53.050 0.477 0.000 0.967 238 N CB 0.865 39.623 38.487 0.452 0.000 1.109 238 N HN 0.138 nan 8.380 nan 0.000 0.453 239 L N 3.057 124.514 121.223 0.389 0.000 2.272 239 L HA 0.432 4.831 4.340 0.099 0.000 0.289 239 L C -1.470 175.487 176.870 0.146 0.000 1.032 239 L CA -0.475 54.398 54.840 0.056 0.000 0.810 239 L CB 0.666 42.678 42.059 -0.077 0.000 1.205 239 L HN 0.419 nan 8.230 nan 0.000 0.422 240 L N 6.007 127.249 121.223 0.031 0.000 2.289 240 L HA 0.632 5.031 4.340 0.099 0.000 0.285 240 L C -0.638 176.269 176.870 0.062 0.000 1.049 240 L CA -0.215 54.632 54.840 0.011 0.000 0.804 240 L CB 1.770 43.755 42.059 -0.125 0.000 1.195 240 L HN 0.304 nan 8.230 nan 0.000 0.428 241 V N 2.584 122.575 119.914 0.129 0.000 2.525 241 V HA 0.610 4.789 4.120 0.099 0.000 0.299 241 V C 0.115 176.312 176.094 0.172 0.000 1.034 241 V CA -1.058 61.340 62.300 0.162 0.000 0.863 241 V CB 1.698 33.676 31.823 0.258 0.000 0.999 241 V HN 0.835 nan 8.190 nan 0.000 0.423 242 A N 3.677 126.604 122.820 0.178 0.000 2.491 242 A HA 0.271 4.650 4.320 0.099 0.000 0.261 242 A C 0.409 178.135 177.584 0.237 0.000 1.101 242 A CA 0.154 52.316 52.037 0.209 0.000 0.772 242 A CB -0.299 18.846 19.000 0.242 0.000 1.043 242 A HN 0.949 nan 8.150 nan 0.000 0.501 243 N N 2.977 121.814 118.700 0.228 0.000 2.817 243 N HA 0.163 4.963 4.740 0.099 0.000 0.234 243 N C -0.634 175.058 175.510 0.303 0.000 1.066 243 N CA -0.547 52.666 53.050 0.273 0.000 0.926 243 N CB 0.249 38.876 38.487 0.232 0.000 1.176 243 N HN 0.769 nan 8.380 nan 0.000 0.506 244 W N 3.906 125.295 121.300 0.149 0.000 2.347 244 W HA 0.187 4.909 4.660 0.103 0.000 0.333 244 W C 1.265 177.863 176.519 0.131 0.000 1.383 244 W CA 1.593 59.010 57.345 0.120 0.000 1.283 244 W CB 0.368 29.893 29.460 0.108 0.000 1.253 244 W HN 0.748 nan 8.180 nan 0.000 0.563 245 G N 2.384 111.141 108.800 -0.072 0.000 2.194 245 G HA2 -0.377 3.642 3.960 0.099 0.000 0.236 245 G HA3 -0.377 3.642 3.960 0.099 0.000 0.236 245 G C 0.971 175.581 174.900 -0.484 0.000 0.987 245 G CA 0.539 45.547 45.100 -0.153 0.000 0.635 245 G HN 1.084 nan 8.290 nan 0.000 0.520 246 S N -0.580 114.815 115.700 -0.509 0.000 2.524 246 S HA 0.440 4.970 4.470 0.099 0.000 0.215 246 S C 1.578 176.095 174.600 -0.138 0.000 0.986 246 S CA 1.268 59.185 58.200 -0.473 0.000 0.911 246 S CB 0.036 63.063 63.200 -0.289 0.000 0.805 246 S HN 1.556 nan 8.310 nan 0.000 0.501 247 S N 0.259 115.828 115.700 -0.217 0.000 3.261 247 S HA -0.165 4.364 4.470 0.099 0.000 0.287 247 S C -0.343 173.934 174.600 -0.539 0.000 1.281 247 S CA 1.364 59.341 58.200 -0.372 0.000 1.053 247 S CB -2.013 60.930 63.200 -0.428 0.000 1.251 247 S HN 0.928 nan 8.310 nan 0.000 0.659 248 H N -1.113 117.830 119.070 -0.211 0.000 2.821 248 H HA 0.717 5.333 4.556 0.099 0.000 0.373 248 H C -0.119 175.162 175.328 -0.078 0.000 1.165 248 H CA -0.652 55.294 56.048 -0.171 0.000 1.154 248 H CB 0.819 30.503 29.762 -0.130 0.000 1.765 248 H HN 0.194 nan 8.280 nan 0.000 0.549 249 I N 2.437 123.039 120.570 0.053 0.000 2.336 249 I HA 0.168 4.397 4.170 0.099 0.000 0.292 249 I C -0.193 175.952 176.117 0.047 0.000 0.991 249 I CA -0.672 60.670 61.300 0.070 0.000 1.227 249 I CB 0.959 38.993 38.000 0.056 0.000 1.366 249 I HN 0.409 nan 8.210 nan 0.000 0.466 250 E N 5.904 126.136 120.200 0.054 0.000 2.313 250 E HA 0.414 4.823 4.350 0.099 0.000 0.272 250 E C -0.806 175.754 176.600 -0.067 0.000 1.038 250 E CA -0.573 55.797 56.400 -0.049 0.000 0.863 250 E CB 2.279 31.946 29.700 -0.055 0.000 1.060 250 E HN 0.192 nan 8.360 nan 0.000 0.402 251 V N 3.407 123.216 119.914 -0.174 0.000 2.407 251 V HA 0.323 4.502 4.120 0.099 0.000 0.291 251 V C -0.636 175.372 176.094 -0.143 0.000 1.018 251 V CA -0.686 61.579 62.300 -0.058 0.000 0.842 251 V CB 0.239 32.083 31.823 0.035 0.000 0.996 251 V HN 0.450 nan 8.190 nan 0.000 0.426 252 F N 2.327 122.356 119.950 0.131 0.000 2.399 252 F HA 0.723 5.309 4.527 0.098 0.000 0.334 252 F C 1.204 177.124 175.800 0.201 0.000 1.097 252 F CA -0.142 57.940 58.000 0.137 0.000 1.076 252 F CB 1.498 40.617 39.000 0.198 0.000 1.162 252 F HN 0.591 nan 8.300 nan 0.000 0.495 253 G N 2.222 111.196 108.800 0.289 0.000 2.616 253 G HA2 0.265 4.284 3.960 0.099 0.000 0.268 253 G HA3 0.265 4.284 3.960 0.099 0.000 0.268 253 G C -1.957 173.148 174.900 0.343 0.000 1.213 253 G CA -1.180 44.082 45.100 0.270 0.000 0.926 253 G HN 0.440 nan 8.290 nan 0.000 0.523 254 P HA -0.067 nan 4.420 nan 0.000 0.218 254 P C 0.812 178.338 177.300 0.378 0.000 1.146 254 P CA 1.156 64.467 63.100 0.351 0.000 0.813 254 P CB 0.262 32.104 31.700 0.237 0.000 0.778 255 D N -1.785 118.734 120.400 0.198 0.000 2.349 255 D HA 0.173 4.872 4.640 0.099 0.000 0.214 255 D C 1.454 177.552 176.300 -0.336 0.000 1.063 255 D CA 0.792 54.828 54.000 0.059 0.000 0.847 255 D CB 0.045 40.859 40.800 0.024 0.000 0.933 255 D HN 0.076 nan 8.370 nan 0.000 0.513 256 G N 0.633 109.091 108.800 -0.570 0.000 2.569 256 G HA2 -0.006 4.014 3.960 0.099 0.000 0.259 256 G HA3 -0.006 4.014 3.960 0.099 0.000 0.259 256 G C 0.741 175.293 174.900 -0.580 0.000 1.263 256 G CA 0.024 44.227 45.100 -1.494 0.000 0.928 256 G HN 0.930 nan 8.290 nan 0.000 0.572 257 G N -2.063 106.406 108.800 -0.550 0.000 2.742 257 G HA2 0.060 4.080 3.960 0.099 0.000 0.255 257 G HA3 0.060 4.080 3.960 0.099 0.000 0.255 257 G C 0.178 175.158 174.900 0.134 0.000 1.322 257 G CA 1.072 46.091 45.100 -0.136 0.000 0.967 257 G HN 1.540 nan 8.290 nan 0.000 0.556 258 Q N 1.624 121.481 119.800 0.095 0.000 2.205 258 Q HA 0.532 4.931 4.340 0.099 0.000 0.249 258 Q C -2.327 173.593 176.000 -0.133 0.000 0.948 258 Q CA -1.552 54.295 55.803 0.074 0.000 0.895 258 Q CB 1.074 29.807 28.738 -0.009 0.000 1.249 258 Q HN 0.329 nan 8.270 nan 0.000 0.458 259 P HA 0.018 nan 4.420 nan 0.000 0.268 259 P C 0.303 177.425 177.300 -0.296 0.000 1.205 259 P CA 0.041 62.699 63.100 -0.738 0.000 0.771 259 P CB 0.673 31.973 31.700 -0.666 0.000 0.858 260 K N 1.624 121.907 120.400 -0.194 0.000 2.361 260 K HA 0.183 4.563 4.320 0.099 0.000 0.196 260 K C 0.817 177.396 176.600 -0.035 0.000 1.039 260 K CA 0.797 57.046 56.287 -0.064 0.000 1.001 260 K CB 0.108 32.617 32.500 0.015 0.000 0.795 260 K HN 0.529 nan 8.250 nan 0.000 0.495 261 M N -0.029 119.542 119.600 -0.049 0.000 2.603 261 M HA 0.304 4.844 4.480 0.099 0.000 0.275 261 M C -1.802 174.479 176.300 -0.033 0.000 1.226 261 M CA -0.583 54.724 55.300 0.012 0.000 0.870 261 M CB 2.023 34.706 32.600 0.138 0.000 1.716 261 M HN -0.199 nan 8.290 nan 0.000 0.482 262 R N 2.611 123.109 120.500 -0.004 0.000 2.803 262 R HA 0.755 5.154 4.340 0.099 0.000 0.276 262 R C -1.385 174.971 176.300 0.094 0.000 0.978 262 R CA -0.859 55.247 56.100 0.011 0.000 0.939 262 R CB 2.124 32.386 30.300 -0.063 0.000 1.179 262 R HN 0.652 nan 8.270 nan 0.000 0.472 263 I N 2.037 122.656 120.570 0.082 0.000 2.382 263 I HA 0.315 4.544 4.170 0.099 0.000 0.285 263 I C -0.050 175.996 176.117 -0.118 0.000 1.007 263 I CA -0.932 60.364 61.300 -0.007 0.000 1.142 263 I CB 1.480 39.422 38.000 -0.098 0.000 1.289 263 I HN 0.279 nan 8.210 nan 0.000 0.453 264 R N 5.335 125.704 120.500 -0.219 0.000 2.389 264 R HA 0.379 4.778 4.340 0.099 0.000 0.295 264 R C -1.185 174.687 176.300 -0.714 0.000 1.075 264 R CA 0.072 55.816 56.100 -0.593 0.000 1.005 264 R CB 0.371 30.393 30.300 -0.464 0.000 0.987 264 R HN 0.671 nan 8.270 nan 0.000 0.452 265 C N 6.518 125.204 119.300 -1.023 0.000 2.397 265 C HA 0.505 5.024 4.460 0.099 0.000 0.343 265 C C -1.630 172.413 174.990 -1.579 0.000 1.188 265 C CA -1.286 56.694 59.018 -1.731 0.000 1.992 265 C CB 1.925 28.508 27.740 -1.929 0.000 2.358 265 C HN 0.755 nan 8.230 nan 0.000 0.518 266 P HA 0.206 nan 4.420 nan 0.000 0.235 266 P C -0.861 175.973 177.300 -0.776 0.000 1.725 266 P CA 0.431 62.910 63.100 -1.034 0.000 0.894 266 P CB -0.520 30.678 31.700 -0.835 0.000 1.704 267 F N -3.781 115.829 119.950 -0.567 0.000 2.769 267 F HA 0.402 4.987 4.527 0.097 0.000 0.313 267 F C 0.677 176.245 175.800 -0.387 0.000 1.146 267 F CA -1.109 56.645 58.000 -0.410 0.000 0.934 267 F CB 0.364 39.143 39.000 -0.368 0.000 1.283 267 F HN -0.349 nan 8.300 nan 0.000 0.443 268 E N -0.117 120.036 120.200 -0.078 0.000 2.250 268 E HA 0.100 4.510 4.350 0.099 0.000 0.192 268 E C -0.215 176.227 176.600 -0.263 0.000 0.986 268 E CA 0.622 56.895 56.400 -0.211 0.000 0.849 268 E CB 0.193 29.754 29.700 -0.232 0.000 0.797 268 E HN 0.466 nan 8.360 nan 0.000 0.482 269 K N 1.714 121.970 120.400 -0.240 0.000 3.022 269 K HA 0.206 4.586 4.320 0.099 0.000 0.178 269 K C -2.651 173.844 176.600 -0.175 0.000 1.089 269 K CA -1.613 54.338 56.287 -0.561 0.000 0.916 269 K CB 1.246 33.067 32.500 -1.132 0.000 1.159 269 K HN -0.016 nan 8.250 nan 0.000 0.592 270 P HA -0.064 nan 4.420 nan 0.000 0.265 270 P C 0.278 177.752 177.300 0.290 0.000 1.193 270 P CA 0.410 63.674 63.100 0.274 0.000 0.765 270 P CB 1.510 33.396 31.700 0.309 0.000 0.823 271 S N 1.969 117.855 115.700 0.311 0.000 2.599 271 S HA 0.163 4.693 4.470 0.099 0.000 0.236 271 S C 0.540 175.308 174.600 0.279 0.000 1.077 271 S CA -0.004 58.423 58.200 0.379 0.000 0.906 271 S CB -0.090 63.330 63.200 0.366 0.000 0.804 271 S HN 0.602 nan 8.310 nan 0.000 0.497 272 N N -0.612 118.243 118.700 0.258 0.000 3.116 272 N HA 0.578 5.378 4.740 0.099 0.000 0.244 272 N C -2.521 173.152 175.510 0.272 0.000 1.485 272 N CA -0.766 52.426 53.050 0.237 0.000 0.884 272 N CB 1.604 40.211 38.487 0.200 0.000 1.415 272 N HN 0.260 nan 8.380 nan 0.000 0.524 273 L N -1.279 120.111 121.223 0.278 0.000 2.671 273 L HA 0.746 5.146 4.340 0.099 0.000 0.259 273 L C -1.523 175.589 176.870 0.403 0.000 1.021 273 L CA -0.612 54.408 54.840 0.301 0.000 0.871 273 L CB 1.814 43.995 42.059 0.204 0.000 1.472 273 L HN 0.719 nan 8.230 nan 0.000 0.410 274 H N -0.314 118.911 119.070 0.259 0.000 3.140 274 H HA 0.658 5.273 4.556 0.098 0.000 0.336 274 H C -1.796 173.758 175.328 0.377 0.000 1.142 274 H CA -0.422 55.844 56.048 0.363 0.000 1.308 274 H CB 1.265 31.297 29.762 0.451 0.000 1.970 274 H HN 0.593 nan 8.280 nan 0.000 0.521 275 F N 2.474 122.492 119.950 0.113 0.000 2.389 275 F HA 0.242 4.828 4.527 0.098 0.000 0.337 275 F C 0.875 176.791 175.800 0.193 0.000 1.112 275 F CA -0.141 57.944 58.000 0.143 0.000 1.192 275 F CB 0.754 39.768 39.000 0.023 0.000 1.185 275 F HN 0.313 nan 8.300 nan 0.000 0.552 276 K N 4.554 125.103 120.400 0.248 0.000 2.297 276 K HA 0.278 4.657 4.320 0.099 0.000 0.286 276 K C -2.573 173.905 176.600 -0.204 0.000 1.053 276 K CA -1.674 54.359 56.287 -0.424 0.000 0.940 276 K CB 0.659 32.967 32.500 -0.320 0.000 1.019 276 K HN 0.181 nan 8.250 nan 0.000 0.475 277 P HA -0.083 nan 4.420 nan 0.000 0.265 277 P C -0.824 176.429 177.300 -0.079 0.000 1.187 277 P CA 0.540 63.577 63.100 -0.104 0.000 0.766 277 P CB 0.545 32.192 31.700 -0.087 0.000 0.820 278 Q N -2.103 117.677 119.800 -0.034 0.000 2.416 278 Q HA -0.169 4.231 4.340 0.099 0.000 0.235 278 Q C 0.327 176.325 176.000 -0.004 0.000 0.773 278 Q CA 1.912 57.701 55.803 -0.023 0.000 1.286 278 Q CB -2.746 25.976 28.738 -0.028 0.000 1.556 278 Q HN 0.760 nan 8.270 nan 0.000 0.650 279 T N -4.356 110.214 114.554 0.025 0.000 2.838 279 T HA 0.620 5.029 4.350 0.099 0.000 0.292 279 T C 0.513 175.305 174.700 0.152 0.000 1.113 279 T CA -0.816 61.321 62.100 0.061 0.000 1.008 279 T CB 1.716 70.613 68.868 0.048 0.000 1.259 279 T HN 0.021 nan 8.240 nan 0.000 0.520 280 K N 0.345 120.832 120.400 0.145 0.000 2.417 280 K HA 0.191 4.571 4.320 0.099 0.000 0.196 280 K C -0.010 176.682 176.600 0.153 0.000 1.023 280 K CA -0.060 56.365 56.287 0.230 0.000 1.122 280 K CB 0.227 32.800 32.500 0.121 0.000 0.850 280 K HN 0.544 nan 8.250 nan 0.000 0.521 281 T N 2.137 116.736 114.554 0.074 0.000 2.761 281 T HA 0.299 4.709 4.350 0.099 0.000 0.296 281 T C 0.178 174.748 174.700 -0.217 0.000 0.934 281 T CA -0.086 61.942 62.100 -0.119 0.000 1.091 281 T CB 0.819 69.670 68.868 -0.029 0.000 0.896 281 T HN 0.043 nan 8.240 nan 0.000 0.515 282 I N 3.777 123.962 120.570 -0.641 0.000 2.339 282 I HA 0.360 4.590 4.170 0.099 0.000 0.290 282 I C -0.509 175.370 176.117 -0.397 0.000 0.994 282 I CA -0.804 60.102 61.300 -0.658 0.000 1.191 282 I CB 1.045 38.336 38.000 -1.181 0.000 1.343 282 I HN 0.477 nan 8.210 nan 0.000 0.458 283 F N 5.800 125.724 119.950 -0.043 0.000 2.410 283 F HA 0.398 4.983 4.527 0.098 0.000 0.348 283 F C 0.243 176.191 175.800 0.247 0.000 1.106 283 F CA -0.428 57.645 58.000 0.122 0.000 1.163 283 F CB 1.244 40.314 39.000 0.117 0.000 1.129 283 F HN 0.017 nan 8.300 nan 0.000 0.516 284 V N 2.284 122.468 119.914 0.450 0.000 2.531 284 V HA 0.441 4.620 4.120 0.099 0.000 0.301 284 V C -0.221 176.144 176.094 0.451 0.000 1.034 284 V CA -0.975 61.612 62.300 0.479 0.000 0.865 284 V CB 1.936 34.135 31.823 0.626 0.000 0.995 284 V HN 0.838 nan 8.190 nan 0.000 0.424 285 T N 1.676 116.436 114.554 0.343 0.000 2.928 285 T HA 0.859 5.269 4.350 0.099 0.000 0.284 285 T C -0.592 174.195 174.700 0.145 0.000 1.008 285 T CA -0.685 61.556 62.100 0.236 0.000 1.057 285 T CB 1.870 70.856 68.868 0.196 0.000 1.018 285 T HN 0.887 nan 8.240 nan 0.000 0.493 286 E N 0.345 120.553 120.200 0.014 0.000 2.372 286 E HA 0.641 5.051 4.350 0.099 0.000 0.279 286 E C -0.086 176.463 176.600 -0.086 0.000 0.946 286 E CA -1.157 55.160 56.400 -0.138 0.000 0.769 286 E CB 1.138 30.400 29.700 -0.730 0.000 1.230 286 E HN 0.546 nan 8.360 nan 0.000 0.442 287 A N 1.492 124.275 122.820 -0.063 0.000 2.267 287 A HA 0.047 4.426 4.320 0.099 0.000 0.213 287 A C 1.702 179.256 177.584 -0.049 0.000 1.192 287 A CA 0.719 52.767 52.037 0.019 0.000 0.851 287 A CB -0.413 18.719 19.000 0.220 0.000 0.881 287 A HN 0.784 nan 8.150 nan 0.000 0.494 288 E N 0.892 121.013 120.200 -0.132 0.000 2.028 288 E HA -0.187 4.223 4.350 0.099 0.000 0.191 288 E C 1.084 177.664 176.600 -0.034 0.000 0.988 288 E CA 1.711 58.055 56.400 -0.093 0.000 0.799 288 E CB -0.187 29.459 29.700 -0.090 0.000 0.755 288 E HN 0.671 nan 8.360 nan 0.000 0.447 289 N N 0.308 118.991 118.700 -0.027 0.000 2.236 289 N HA 0.097 4.896 4.740 0.099 0.000 0.196 289 N C -0.790 174.718 175.510 -0.004 0.000 1.114 289 N CA 0.143 53.201 53.050 0.013 0.000 0.859 289 N CB 0.571 39.108 38.487 0.083 0.000 0.982 289 N HN 0.094 nan 8.380 nan 0.000 0.493 290 N N 0.543 119.237 118.700 -0.010 0.000 2.696 290 N HA -0.184 4.616 4.740 0.099 0.000 0.256 290 N C -1.122 174.378 175.510 -0.018 0.000 1.031 290 N CA 0.942 53.992 53.050 0.000 0.000 0.730 290 N CB -1.057 37.434 38.487 0.008 0.000 0.894 290 N HN 0.411 nan 8.380 nan 0.000 0.544 291 A N -1.007 121.798 122.820 -0.026 0.000 2.564 291 A HA 0.844 5.223 4.320 0.099 0.000 0.288 291 A C -0.559 177.009 177.584 -0.028 0.000 1.164 291 A CA -0.536 51.452 52.037 -0.082 0.000 0.712 291 A CB 1.968 20.862 19.000 -0.177 0.000 1.303 291 A HN 0.055 nan 8.150 nan 0.000 0.418 292 V N -0.416 119.437 119.914 -0.101 0.000 2.656 292 V HA 0.654 4.833 4.120 0.099 0.000 0.307 292 V C -1.109 174.951 176.094 -0.056 0.000 1.051 292 V CA -0.327 62.031 62.300 0.097 0.000 0.893 292 V CB 1.297 33.261 31.823 0.235 0.000 0.999 292 V HN 0.917 nan 8.190 nan 0.000 0.426 293 W N 2.470 123.885 121.300 0.191 0.000 3.017 293 W HA 0.811 5.530 4.660 0.099 0.000 0.341 293 W C -0.332 176.201 176.519 0.024 0.000 1.180 293 W CA -0.869 56.595 57.345 0.198 0.000 1.097 293 W CB 1.599 31.344 29.460 0.474 0.000 1.468 293 W HN 0.547 nan 8.180 nan 0.000 0.584 294 K N 0.615 121.095 120.400 0.134 0.000 2.508 294 K HA 0.853 5.232 4.320 0.099 0.000 0.260 294 K C -1.438 175.045 176.600 -0.194 0.000 0.949 294 K CA -0.788 55.299 56.287 -0.333 0.000 0.834 294 K CB 2.660 34.567 32.500 -0.988 0.000 1.365 294 K HN 0.488 nan 8.250 nan 0.000 0.437 295 F N -1.482 118.168 119.950 -0.500 0.000 2.662 295 F HA 0.515 5.101 4.527 0.098 0.000 0.312 295 F C -1.306 174.335 175.800 -0.265 0.000 1.113 295 F CA -1.089 56.620 58.000 -0.485 0.000 0.951 295 F CB 1.550 39.977 39.000 -0.954 0.000 1.344 295 F HN 0.324 nan 8.300 nan 0.000 0.462 296 E N 2.596 122.756 120.200 -0.066 0.000 2.167 296 E HA 0.050 4.460 4.350 0.099 0.000 0.284 296 E C -0.960 175.722 176.600 0.136 0.000 1.016 296 E CA -0.260 56.107 56.400 -0.054 0.000 0.817 296 E CB 1.421 31.131 29.700 0.017 0.000 1.080 296 E HN 0.811 nan 8.360 nan 0.000 0.397 297 W N 3.151 124.349 121.300 -0.171 0.000 2.030 297 W HA 0.040 4.761 4.660 0.102 0.000 0.412 297 W C 0.719 177.295 176.519 0.096 0.000 1.715 297 W CA -0.388 56.980 57.345 0.038 0.000 1.895 297 W CB 0.805 30.279 29.460 0.022 0.000 1.381 297 W HN 0.488 nan 8.180 nan 0.000 0.717 298 Q N 0.423 119.621 119.800 -1.004 0.000 2.378 298 Q HA -0.057 4.343 4.340 0.099 0.000 0.205 298 Q C 0.153 175.885 176.000 -0.447 0.000 0.954 298 Q CA 0.992 56.330 55.803 -0.776 0.000 0.901 298 Q CB 0.244 28.329 28.738 -1.089 0.000 0.981 298 Q HN 0.311 nan 8.270 nan 0.000 0.483 299 R N -1.353 118.957 120.500 -0.317 0.000 2.741 299 R HA 0.331 4.730 4.340 0.099 0.000 0.274 299 R C -1.263 175.139 176.300 0.171 0.000 1.029 299 R CA -0.979 55.096 56.100 -0.041 0.000 0.880 299 R CB 0.432 30.708 30.300 -0.040 0.000 1.264 299 R HN -0.227 nan 8.270 nan 0.000 0.465 300 N N -0.443 118.304 118.700 0.077 0.000 2.371 300 N HA 0.222 5.022 4.740 0.099 0.000 0.243 300 N C 0.004 175.341 175.510 -0.289 0.000 1.287 300 N CA 0.761 53.820 53.050 0.015 0.000 0.911 300 N CB 0.475 38.946 38.487 -0.027 0.000 1.142 300 N HN 0.689 nan 8.380 nan 0.000 0.451 301 G N -0.254 108.074 108.800 -0.787 0.000 2.539 301 G HA2 0.201 4.221 3.960 0.099 0.000 0.258 301 G HA3 0.201 4.221 3.960 0.099 0.000 0.258 301 G C -0.058 174.540 174.900 -0.504 0.000 1.202 301 G CA -0.242 43.948 45.100 -1.517 0.000 0.851 301 G HN 0.459 nan 8.290 nan 0.000 0.556 302 K N 0.613 120.824 120.400 -0.314 0.000 2.412 302 K HA 0.110 4.489 4.320 0.099 0.000 0.281 302 K C 0.616 177.228 176.600 0.020 0.000 1.027 302 K CA 0.121 56.385 56.287 -0.039 0.000 0.989 302 K CB 0.335 32.890 32.500 0.092 0.000 0.935 302 K HN 0.368 nan 8.250 nan 0.000 0.475 303 K N 3.699 124.149 120.400 0.083 0.000 2.489 303 K HA -0.031 4.348 4.320 0.099 0.000 0.278 303 K C 0.199 176.954 176.600 0.259 0.000 1.000 303 K CA 0.005 56.361 56.287 0.116 0.000 1.012 303 K CB 0.453 32.988 32.500 0.058 0.000 0.903 303 K HN 0.552 nan 8.250 nan 0.000 0.485 304 Q N 1.548 121.491 119.800 0.240 0.000 2.382 304 Q HA -0.064 4.336 4.340 0.099 0.000 0.229 304 Q C 0.906 177.143 176.000 0.395 0.000 1.006 304 Q CA 0.116 56.132 55.803 0.355 0.000 0.916 304 Q CB 0.196 29.146 28.738 0.353 0.000 1.235 304 Q HN 0.612 nan 8.270 nan 0.000 0.512 305 Y N 1.615 122.116 120.300 0.335 0.000 2.193 305 Y HA -0.286 4.324 4.550 0.100 0.000 0.285 305 Y C 2.260 178.180 175.900 0.033 0.000 1.166 305 Y CA 2.086 60.309 58.100 0.204 0.000 1.181 305 Y CB -0.460 38.089 38.460 0.149 0.000 0.976 305 Y HN 0.761 nan 8.280 nan 0.000 0.520 306 C N -0.222 119.065 119.300 -0.021 0.000 2.449 306 C HA -0.010 4.510 4.460 0.099 0.000 0.283 306 C C 1.913 176.843 174.990 -0.100 0.000 1.453 306 C CA 0.762 59.688 59.018 -0.154 0.000 1.779 306 C CB -1.432 26.328 27.740 0.034 0.000 1.779 306 C HN 0.613 nan 8.230 nan 0.000 0.546 307 E N 1.470 121.647 120.200 -0.040 0.000 2.474 307 E HA 0.038 4.447 4.350 0.099 0.000 0.194 307 E C 1.094 177.627 176.600 -0.113 0.000 1.041 307 E CA 0.606 56.981 56.400 -0.042 0.000 0.874 307 E CB 0.279 29.984 29.700 0.008 0.000 0.914 307 E HN 0.876 nan 8.360 nan 0.000 0.498 308 T N -1.313 113.124 114.554 -0.195 0.000 2.824 308 T HA 0.505 4.914 4.350 0.099 0.000 0.277 308 T C 0.055 174.626 174.700 -0.214 0.000 0.975 308 T CA -0.732 61.220 62.100 -0.247 0.000 0.966 308 T CB 1.086 69.732 68.868 -0.371 0.000 1.054 308 T HN -0.082 nan 8.240 nan 0.000 0.533 309 L N 1.414 122.534 121.223 -0.171 0.000 2.356 309 L HA 0.466 4.865 4.340 0.099 0.000 0.277 309 L C 1.534 178.316 176.870 -0.147 0.000 0.996 309 L CA -1.002 53.767 54.840 -0.119 0.000 0.822 309 L CB 1.974 44.007 42.059 -0.043 0.000 1.256 309 L HN 0.862 nan 8.230 nan 0.000 0.413 310 K N 2.702 122.985 120.400 -0.195 0.000 2.063 310 K HA -0.073 4.307 4.320 0.099 0.000 0.208 310 K C 0.472 176.768 176.600 -0.507 0.000 1.048 310 K CA 1.797 57.851 56.287 -0.388 0.000 0.928 310 K CB 0.118 32.280 32.500 -0.563 0.000 0.713 310 K HN 0.434 nan 8.250 nan 0.000 0.442 311 F N 0.685 120.614 119.950 -0.034 0.000 2.963 311 F HA 0.333 4.920 4.527 0.100 0.000 0.321 311 F C 0.624 176.412 175.800 -0.019 0.000 1.234 311 F CA -0.694 57.292 58.000 -0.023 0.000 1.296 311 F CB 0.789 39.777 39.000 -0.019 0.000 0.981 311 F HN -0.045 nan 8.300 nan 0.000 0.507 312 G N -0.143 108.698 108.800 0.067 0.000 2.504 312 G HA2 0.496 4.515 3.960 0.099 0.000 0.288 312 G HA3 0.496 4.515 3.960 0.099 0.000 0.288 312 G C 0.720 175.647 174.900 0.045 0.000 1.182 312 G CA -0.331 44.803 45.100 0.057 0.000 0.894 312 G HN 0.263 nan 8.290 nan 0.000 0.521 313 I N -0.612 119.997 120.570 0.065 0.000 2.685 313 I HA 0.239 4.469 4.170 0.099 0.000 0.251 313 I C 0.543 176.597 176.117 -0.104 0.000 1.102 313 I CA 0.055 61.351 61.300 -0.007 0.000 1.442 313 I CB -0.096 37.926 38.000 0.037 0.000 1.194 313 I HN 0.247 nan 8.210 nan 0.000 0.448 314 F N 0.000 119.944 119.950 -0.011 0.000 2.286 314 F HA 0.000 4.586 4.527 0.099 0.000 0.279 314 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 314 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574