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 2iat_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 NLGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV 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 0.000 176.085 176.117 -0.053 0.000 1.063 3 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 3 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 4 P HA 0.236 nan 4.420 nan 0.000 0.264 4 P C -0.932 176.372 177.300 0.006 0.000 1.193 4 P CA -0.168 62.928 63.100 -0.007 0.000 0.763 4 P CB 0.675 32.380 31.700 0.008 0.000 0.810 5 V N 4.673 124.596 119.914 0.015 0.000 2.487 5 V HA 0.436 4.610 4.120 0.090 0.000 0.298 5 V C 0.393 176.511 176.094 0.040 0.000 1.028 5 V CA -0.719 61.606 62.300 0.042 0.000 0.860 5 V CB 1.444 33.302 31.823 0.059 0.000 0.991 5 V HN 0.442 nan 8.190 nan 0.000 0.427 6 I N 0.978 121.583 120.570 0.059 0.000 2.607 6 I HA 0.702 4.926 4.170 0.090 0.000 0.305 6 I C -0.219 175.900 176.117 0.003 0.000 0.995 6 I CA -0.414 60.914 61.300 0.047 0.000 1.148 6 I CB 1.914 39.974 38.000 0.099 0.000 1.323 6 I HN 0.579 nan 8.210 nan 0.000 0.461 7 E N 4.754 124.948 120.200 -0.010 0.000 3.303 7 E HA 0.333 4.737 4.350 0.090 0.000 0.215 7 E C -2.366 174.232 176.600 -0.002 0.000 1.181 7 E CA -1.591 54.782 56.400 -0.045 0.000 0.998 7 E CB 0.640 30.296 29.700 -0.073 0.000 1.312 7 E HN 0.592 nan 8.360 nan 0.000 0.412 8 P HA 0.069 nan 4.420 nan 0.000 0.272 8 P C -0.337 177.027 177.300 0.106 0.000 1.240 8 P CA -0.697 62.435 63.100 0.054 0.000 0.791 8 P CB 1.011 32.756 31.700 0.076 0.000 0.978 9 L N 1.933 123.218 121.223 0.105 0.000 2.418 9 L HA 0.267 4.661 4.340 0.090 0.000 0.274 9 L C -0.682 176.302 176.870 0.190 0.000 1.135 9 L CA -0.001 54.930 54.840 0.150 0.000 0.870 9 L CB -1.032 41.090 42.059 0.104 0.000 1.154 9 L HN 0.157 nan 8.230 nan 0.000 0.462 10 F N 3.472 123.450 119.950 0.047 0.000 2.408 10 F HA 0.407 4.987 4.527 0.089 0.000 0.344 10 F C 0.757 176.763 175.800 0.343 0.000 1.112 10 F CA -0.337 57.765 58.000 0.169 0.000 1.096 10 F CB 1.452 40.413 39.000 -0.065 0.000 1.129 10 F HN 0.406 nan 8.300 nan 0.000 0.486 11 T N 3.575 118.415 114.554 0.477 0.000 2.797 11 T HA 0.211 4.615 4.350 0.090 0.000 0.279 11 T C -0.390 174.521 174.700 0.351 0.000 0.991 11 T CA -0.873 61.438 62.100 0.352 0.000 0.979 11 T CB 1.334 70.283 68.868 0.135 0.000 0.943 11 T HN 0.279 nan 8.240 nan 0.000 0.444 12 K N 2.392 122.869 120.400 0.127 0.000 2.448 12 K HA 0.220 4.594 4.320 0.090 0.000 0.278 12 K C 0.316 176.830 176.600 -0.144 0.000 1.009 12 K CA 0.221 56.315 56.287 -0.320 0.000 0.995 12 K CB 0.123 32.369 32.500 -0.422 0.000 0.917 12 K HN 0.324 nan 8.250 nan 0.000 0.481 13 V N 1.703 121.517 119.914 -0.166 0.000 2.854 13 V HA 0.198 4.372 4.120 0.090 0.000 0.236 13 V C 0.566 176.655 176.094 -0.009 0.000 1.157 13 V CA 0.954 63.263 62.300 0.014 0.000 1.187 13 V CB 0.652 32.594 31.823 0.199 0.000 0.949 13 V HN 0.912 nan 8.190 nan 0.000 0.488 14 T N -0.911 113.600 114.554 -0.073 0.000 2.802 14 T HA 0.529 4.933 4.350 0.090 0.000 0.311 14 T C -1.832 172.794 174.700 -0.123 0.000 1.405 14 T CA -0.442 61.619 62.100 -0.065 0.000 1.016 14 T CB 2.288 71.158 68.868 0.003 0.000 1.352 14 T HN 0.313 nan 8.240 nan 0.000 0.498 15 E N 0.596 120.739 120.200 -0.095 0.000 2.393 15 E HA 0.512 4.916 4.350 0.090 0.000 0.265 15 E C -1.127 175.440 176.600 -0.055 0.000 0.941 15 E CA -0.764 55.580 56.400 -0.092 0.000 0.801 15 E CB 1.010 30.653 29.700 -0.095 0.000 1.313 15 E HN 0.730 nan 8.360 nan 0.000 0.435 16 D N 0.813 121.187 120.400 -0.045 0.000 2.737 16 D HA -0.184 4.510 4.640 0.090 0.000 0.238 16 D C -0.943 175.336 176.300 -0.035 0.000 1.157 16 D CA 0.790 54.770 54.000 -0.033 0.000 0.694 16 D CB -1.162 39.620 40.800 -0.031 0.000 1.021 16 D HN 0.183 nan 8.370 nan 0.000 0.420 17 I N 0.250 120.801 120.570 -0.032 0.000 2.428 17 I HA 0.228 4.452 4.170 0.090 0.000 0.279 17 I C -2.270 173.822 176.117 -0.042 0.000 1.040 17 I CA -1.842 59.437 61.300 -0.036 0.000 1.171 17 I CB 1.453 39.436 38.000 -0.028 0.000 1.312 17 I HN -0.294 nan 8.210 nan 0.000 0.470 18 P HA 0.086 nan 4.420 nan 0.000 0.256 18 P C 0.969 178.192 177.300 -0.127 0.000 1.189 18 P CA 0.668 63.717 63.100 -0.085 0.000 0.808 18 P CB 0.287 31.944 31.700 -0.073 0.000 0.793 19 G N 3.472 112.137 108.800 -0.225 0.000 2.147 19 G HA2 -0.208 3.806 3.960 0.090 0.000 0.244 19 G HA3 -0.208 3.806 3.960 0.090 0.000 0.244 19 G C 0.453 175.275 174.900 -0.130 0.000 1.005 19 G CA -0.240 44.605 45.100 -0.426 0.000 0.713 19 G HN 0.805 nan 8.290 nan 0.000 0.515 20 A N -0.499 122.334 122.820 0.021 0.000 2.568 20 A HA 0.360 4.734 4.320 0.090 0.000 0.273 20 A C 0.806 178.529 177.584 0.231 0.000 0.978 20 A CA 1.802 53.910 52.037 0.118 0.000 0.946 20 A CB 0.059 19.135 19.000 0.127 0.000 0.842 20 A HN 0.584 nan 8.150 nan 0.000 0.484 21 E N 0.862 121.142 120.200 0.134 0.000 2.442 21 E HA 0.534 4.938 4.350 0.090 0.000 0.271 21 E C 0.615 177.249 176.600 0.055 0.000 1.002 21 E CA 0.012 56.496 56.400 0.139 0.000 0.864 21 E CB 1.554 31.347 29.700 0.156 0.000 1.573 21 E HN 1.550 nan 8.360 nan 0.000 0.456 22 G N 2.832 111.671 108.800 0.064 0.000 2.421 22 G HA2 -0.193 3.821 3.960 0.090 0.000 0.300 22 G HA3 -0.193 3.821 3.960 0.090 0.000 0.300 22 G C -2.192 172.682 174.900 -0.044 0.000 0.974 22 G CA 0.236 45.349 45.100 0.022 0.000 1.062 22 G HN 0.157 nan 8.290 nan 0.000 0.514 23 P HA 0.368 nan 4.420 nan 0.000 0.265 23 P C -0.045 177.126 177.300 -0.215 0.000 1.193 23 P CA 0.243 63.311 63.100 -0.055 0.000 0.765 23 P CB 2.003 33.896 31.700 0.321 0.000 0.823 24 V N 4.647 124.339 119.914 -0.369 0.000 3.077 24 V HA 0.515 4.689 4.120 0.090 0.000 0.299 24 V C -1.650 174.381 176.094 -0.105 0.000 1.276 24 V CA -0.760 61.278 62.300 -0.438 0.000 0.993 24 V CB 1.931 33.587 31.823 -0.279 0.000 1.076 24 V HN 0.269 nan 8.190 nan 0.000 0.434 25 F N 4.174 124.242 119.950 0.196 0.000 2.469 25 F HA 0.617 5.198 4.527 0.089 0.000 0.332 25 F C 0.322 176.289 175.800 0.278 0.000 1.103 25 F CA -0.380 57.807 58.000 0.311 0.000 0.979 25 F CB 1.712 40.881 39.000 0.283 0.000 1.137 25 F HN 0.779 nan 8.300 nan 0.000 0.463 26 D N 1.306 122.004 120.400 0.495 0.000 2.511 26 D HA 0.187 4.881 4.640 0.090 0.000 0.276 26 D C 0.405 176.863 176.300 0.264 0.000 1.220 26 D CA -0.552 53.648 54.000 0.333 0.000 1.077 26 D CB 0.540 41.532 40.800 0.319 0.000 1.126 26 D HN 0.432 nan 8.370 nan 0.000 0.583 27 K N -1.103 119.402 120.400 0.174 0.000 2.442 27 K HA 0.016 4.390 4.320 0.090 0.000 0.198 27 K C 0.680 177.346 176.600 0.111 0.000 1.042 27 K CA 0.572 56.929 56.287 0.116 0.000 0.958 27 K CB -0.123 32.418 32.500 0.067 0.000 0.766 27 K HN 0.266 nan 8.250 nan 0.000 0.474 28 N N -0.386 118.401 118.700 0.145 0.000 2.236 28 N HA 0.047 4.841 4.740 0.090 0.000 0.196 28 N C 0.719 176.310 175.510 0.135 0.000 1.114 28 N CA 0.746 53.869 53.050 0.121 0.000 0.859 28 N CB 1.465 40.021 38.487 0.116 0.000 0.982 28 N HN 0.310 nan 8.380 nan 0.000 0.493 29 G N 0.742 109.656 108.800 0.190 0.000 2.176 29 G HA2 -0.225 3.789 3.960 0.090 0.000 0.253 29 G HA3 -0.225 3.789 3.960 0.090 0.000 0.253 29 G C -0.391 174.722 174.900 0.355 0.000 0.979 29 G CA -0.117 45.115 45.100 0.219 0.000 0.641 29 G HN 0.244 nan 8.290 nan 0.000 0.530 30 D N -0.331 120.233 120.400 0.274 0.000 2.345 30 D HA 0.496 5.190 4.640 0.090 0.000 0.247 30 D C 0.015 176.309 176.300 -0.009 0.000 1.108 30 D CA -0.056 53.994 54.000 0.082 0.000 0.894 30 D CB 0.868 41.632 40.800 -0.060 0.000 1.203 30 D HN 0.180 nan 8.370 nan 0.000 0.430 31 F N 2.236 121.862 119.950 -0.540 0.000 2.421 31 F HA 0.380 4.961 4.527 0.089 0.000 0.337 31 F C -0.938 174.364 175.800 -0.830 0.000 1.105 31 F CA -0.620 56.854 58.000 -0.877 0.000 1.049 31 F CB 0.710 39.115 39.000 -0.992 0.000 1.139 31 F HN 0.218 nan 8.300 nan 0.000 0.479 32 Y N 5.660 125.362 120.300 -0.996 0.000 2.545 32 Y HA 0.647 5.251 4.550 0.089 0.000 0.348 32 Y C -0.653 174.694 175.900 -0.923 0.000 1.002 32 Y CA -1.170 56.485 58.100 -0.742 0.000 1.039 32 Y CB 1.788 40.013 38.460 -0.391 0.000 1.271 32 Y HN 0.221 nan 8.280 nan 0.000 0.467 33 I N 2.663 122.979 120.570 -0.423 0.000 2.802 33 I HA 0.471 4.695 4.170 0.090 0.000 0.298 33 I C -0.891 175.130 176.117 -0.161 0.000 1.176 33 I CA -1.094 60.012 61.300 -0.325 0.000 1.025 33 I CB 2.071 39.894 38.000 -0.294 0.000 1.243 33 I HN 0.441 nan 8.210 nan 0.000 0.424 34 V N 1.070 120.919 119.914 -0.109 0.000 2.547 34 V HA 0.925 5.099 4.120 0.090 0.000 0.299 34 V C 0.122 176.181 176.094 -0.058 0.000 1.040 34 V CA -0.667 61.584 62.300 -0.082 0.000 0.913 34 V CB 1.527 33.306 31.823 -0.074 0.000 0.992 34 V HN 0.870 nan 8.190 nan 0.000 0.449 35 A N 5.141 127.921 122.820 -0.067 0.000 2.786 35 A HA 0.679 5.053 4.320 0.090 0.000 0.346 35 A C -1.237 176.303 177.584 -0.073 0.000 1.265 35 A CA -1.421 50.577 52.037 -0.064 0.000 0.858 35 A CB 0.375 19.336 19.000 -0.066 0.000 1.118 35 A HN 0.771 nan 8.150 nan 0.000 0.482 36 P HA -0.189 nan 4.420 nan 0.000 0.217 36 P C 0.620 177.868 177.300 -0.086 0.000 1.150 36 P CA 1.275 64.332 63.100 -0.071 0.000 0.832 36 P CB 0.303 31.980 31.700 -0.038 0.000 0.787 37 E N -0.298 119.845 120.200 -0.094 0.000 2.463 37 E HA 0.093 4.497 4.350 0.090 0.000 0.191 37 E C 0.102 176.653 176.600 -0.081 0.000 1.083 37 E CA -0.279 56.065 56.400 -0.094 0.000 0.872 37 E CB -0.035 29.596 29.700 -0.115 0.000 0.966 37 E HN 0.084 nan 8.360 nan 0.000 0.491 38 V N 2.188 122.056 119.914 -0.078 0.000 2.572 38 V HA 0.033 4.207 4.120 0.090 0.000 0.291 38 V C 0.289 176.344 176.094 -0.065 0.000 1.039 38 V CA 0.507 62.767 62.300 -0.066 0.000 1.055 38 V CB 0.792 32.576 31.823 -0.064 0.000 0.969 38 V HN 0.146 nan 8.190 nan 0.000 0.482 39 E N 2.569 122.736 120.200 -0.055 0.000 2.343 39 E HA 0.693 5.097 4.350 0.090 0.000 0.270 39 E C -1.342 175.232 176.600 -0.043 0.000 0.895 39 E CA -0.873 55.496 56.400 -0.051 0.000 0.767 39 E CB 2.723 32.395 29.700 -0.046 0.000 1.248 39 E HN 0.553 nan 8.360 nan 0.000 0.440 40 V N -0.150 119.738 119.914 -0.043 0.000 2.409 40 V HA 0.435 4.609 4.120 0.090 0.000 0.290 40 V C -0.418 175.655 176.094 -0.035 0.000 1.017 40 V CA -0.898 61.380 62.300 -0.038 0.000 0.841 40 V CB 0.690 32.489 31.823 -0.040 0.000 1.003 40 V HN 0.870 nan 8.190 nan 0.000 0.426 41 N N 3.793 122.476 118.700 -0.029 0.000 2.725 41 N HA -0.168 4.626 4.740 0.090 0.000 0.251 41 N C 1.243 176.739 175.510 -0.024 0.000 1.031 41 N CA 1.206 54.241 53.050 -0.025 0.000 0.720 41 N CB -1.102 37.370 38.487 -0.027 0.000 0.930 41 N HN 1.923 nan 8.380 nan 0.000 0.543 42 G N -1.379 107.407 108.800 -0.023 0.000 2.184 42 G HA2 -0.385 3.629 3.960 0.090 0.000 0.264 42 G HA3 -0.385 3.629 3.960 0.090 0.000 0.264 42 G C 0.037 174.923 174.900 -0.023 0.000 0.975 42 G CA 0.963 46.052 45.100 -0.018 0.000 0.642 42 G HN 0.498 nan 8.290 nan 0.000 0.536 43 K N 0.879 121.258 120.400 -0.036 0.000 2.123 43 K HA 0.528 4.902 4.320 0.090 0.000 0.259 43 K C -2.665 173.901 176.600 -0.058 0.000 0.960 43 K CA -2.277 53.982 56.287 -0.046 0.000 0.872 43 K CB 1.607 34.071 32.500 -0.059 0.000 1.079 43 K HN -0.066 nan 8.250 nan 0.000 0.440 44 P HA -0.075 nan 4.420 nan 0.000 0.264 44 P C -0.898 176.358 177.300 -0.074 0.000 1.183 44 P CA 0.312 63.359 63.100 -0.087 0.000 0.763 44 P CB 0.544 32.181 31.700 -0.106 0.000 0.807 45 A N 3.186 125.959 122.820 -0.078 0.000 3.214 45 A HA 0.491 4.865 4.320 0.090 0.000 0.203 45 A C 0.656 178.190 177.584 -0.083 0.000 0.960 45 A CA -0.157 51.836 52.037 -0.073 0.000 1.113 45 A CB -0.383 18.581 19.000 -0.060 0.000 1.280 45 A HN 0.573 nan 8.150 nan 0.000 0.573 46 G N 0.115 108.856 108.800 -0.099 0.000 2.559 46 G HA2 0.431 4.445 3.960 0.090 0.000 0.235 46 G HA3 0.431 4.445 3.960 0.090 0.000 0.235 46 G C -0.156 174.676 174.900 -0.113 0.000 1.266 46 G CA 0.154 45.191 45.100 -0.105 0.000 0.847 46 G HN 0.570 nan 8.290 nan 0.000 0.583 47 E N -0.391 119.748 120.200 -0.102 0.000 2.336 47 E HA 0.479 4.883 4.350 0.090 0.000 0.267 47 E C -0.806 175.732 176.600 -0.103 0.000 0.906 47 E CA -0.733 55.606 56.400 -0.101 0.000 0.781 47 E CB 2.616 32.270 29.700 -0.077 0.000 1.261 47 E HN 0.324 nan 8.360 nan 0.000 0.436 48 I N 2.765 123.274 120.570 -0.102 0.000 2.382 48 I HA 0.287 4.510 4.170 0.090 0.000 0.286 48 I C -1.073 175.016 176.117 -0.047 0.000 1.002 48 I CA -0.556 60.690 61.300 -0.091 0.000 1.135 48 I CB 0.667 38.596 38.000 -0.119 0.000 1.288 48 I HN 0.182 nan 8.210 nan 0.000 0.448 49 L N 6.309 127.506 121.223 -0.044 0.000 2.342 49 L HA 0.587 4.981 4.340 0.090 0.000 0.271 49 L C -0.023 176.824 176.870 -0.038 0.000 1.008 49 L CA -0.516 54.300 54.840 -0.040 0.000 0.818 49 L CB 1.676 43.687 42.059 -0.080 0.000 1.296 49 L HN 0.503 nan 8.230 nan 0.000 0.427 50 R N 2.669 123.122 120.500 -0.078 0.000 2.338 50 R HA 0.632 5.025 4.340 0.090 0.000 0.317 50 R C -1.380 174.779 176.300 -0.234 0.000 0.968 50 R CA -0.594 55.336 56.100 -0.283 0.000 0.849 50 R CB 0.895 31.048 30.300 -0.246 0.000 1.128 50 R HN 0.481 nan 8.270 nan 0.000 0.448 51 I N 3.414 123.817 120.570 -0.279 0.000 2.378 51 I HA 0.168 4.392 4.170 0.090 0.000 0.291 51 I C -0.282 175.799 176.117 -0.059 0.000 0.992 51 I CA -0.891 60.340 61.300 -0.115 0.000 1.154 51 I CB 1.336 39.324 38.000 -0.021 0.000 1.315 51 I HN 0.711 nan 8.210 nan 0.000 0.448 52 D N 5.584 125.967 120.400 -0.027 0.000 2.339 52 D HA 0.205 4.899 4.640 0.090 0.000 0.256 52 D C 1.094 177.422 176.300 0.047 0.000 1.214 52 D CA -0.185 53.814 54.000 -0.002 0.000 0.877 52 D CB 0.945 41.744 40.800 -0.003 0.000 1.111 52 D HN 0.447 nan 8.370 nan 0.000 0.478 53 L N 3.691 124.958 121.223 0.072 0.000 2.201 53 L HA -0.064 4.330 4.340 0.090 0.000 0.212 53 L C 2.330 179.258 176.870 0.098 0.000 1.105 53 L CA 0.666 55.576 54.840 0.117 0.000 0.775 53 L CB -0.302 41.842 42.059 0.141 0.000 0.913 53 L HN 0.545 nan 8.230 nan 0.000 0.440 54 K N -0.056 120.385 120.400 0.068 0.000 2.211 54 K HA -0.138 4.236 4.320 0.090 0.000 0.203 54 K C 1.837 178.462 176.600 0.042 0.000 1.050 54 K CA 1.803 58.122 56.287 0.053 0.000 0.945 54 K CB 0.187 32.711 32.500 0.040 0.000 0.732 54 K HN 0.431 nan 8.250 nan 0.000 0.451 55 T N -5.745 108.832 114.554 0.037 0.000 2.989 55 T HA 0.243 4.647 4.350 0.090 0.000 0.250 55 T C 1.261 175.975 174.700 0.023 0.000 0.981 55 T CA 0.517 62.632 62.100 0.025 0.000 0.980 55 T CB 0.850 69.727 68.868 0.015 0.000 1.133 55 T HN 0.228 nan 8.240 nan 0.000 0.489 56 G N 1.750 110.569 108.800 0.032 0.000 2.176 56 G HA2 -0.204 3.810 3.960 0.090 0.000 0.232 56 G HA3 -0.204 3.810 3.960 0.090 0.000 0.232 56 G C -0.045 174.860 174.900 0.007 0.000 0.986 56 G CA -0.042 45.075 45.100 0.029 0.000 0.643 56 G HN 0.662 nan 8.290 nan 0.000 0.522 57 K N 0.903 121.303 120.400 0.001 0.000 2.401 57 K HA 0.347 4.721 4.320 0.090 0.000 0.278 57 K C 0.409 176.996 176.600 -0.022 0.000 1.018 57 K CA 0.297 56.577 56.287 -0.011 0.000 0.981 57 K CB 0.506 33.000 32.500 -0.010 0.000 0.933 57 K HN 0.268 nan 8.250 nan 0.000 0.477 58 K N 1.410 121.793 120.400 -0.029 0.000 2.123 58 K HA 0.320 4.694 4.320 0.090 0.000 0.259 58 K C -0.639 175.938 176.600 -0.038 0.000 0.960 58 K CA -0.554 55.708 56.287 -0.042 0.000 0.872 58 K CB 1.876 34.350 32.500 -0.043 0.000 1.079 58 K HN 0.368 nan 8.250 nan 0.000 0.440 59 T N 1.062 115.589 114.554 -0.045 0.000 3.031 59 T HA 0.127 4.531 4.350 0.090 0.000 0.305 59 T C -1.294 173.389 174.700 -0.028 0.000 0.985 59 T CA -0.695 61.386 62.100 -0.032 0.000 1.008 59 T CB 1.370 70.222 68.868 -0.027 0.000 1.005 59 T HN 0.401 nan 8.240 nan 0.000 0.444 60 V N 7.009 126.909 119.914 -0.024 0.000 2.389 60 V HA 0.451 4.625 4.120 0.090 0.000 0.264 60 V C 1.089 177.178 176.094 -0.008 0.000 1.049 60 V CA -0.226 62.060 62.300 -0.023 0.000 0.932 60 V CB -0.484 31.319 31.823 -0.034 0.000 1.011 60 V HN 0.914 nan 8.190 nan 0.000 0.475 61 I N 3.797 124.370 120.570 0.006 0.000 3.030 61 I HA 0.341 4.565 4.170 0.090 0.000 0.270 61 I C 0.740 176.862 176.117 0.009 0.000 1.211 61 I CA 0.447 61.759 61.300 0.021 0.000 1.479 61 I CB 0.170 38.204 38.000 0.057 0.000 1.105 61 I HN 0.627 nan 8.210 nan 0.000 0.447 62 C N 1.361 120.648 119.300 -0.022 0.000 2.782 62 C HA 0.495 5.009 4.460 0.090 0.000 0.328 62 C C -0.569 174.363 174.990 -0.096 0.000 1.145 62 C CA -0.742 58.249 59.018 -0.046 0.000 1.358 62 C CB 1.634 29.326 27.740 -0.080 0.000 1.841 62 C HN 0.447 nan 8.230 nan 0.000 0.477 63 K N 5.398 125.740 120.400 -0.095 0.000 2.920 63 K HA 0.336 4.710 4.320 0.090 0.000 0.175 63 K C -2.407 174.101 176.600 -0.153 0.000 1.099 63 K CA -0.915 55.305 56.287 -0.111 0.000 0.939 63 K CB 0.924 33.391 32.500 -0.056 0.000 1.148 63 K HN 0.640 nan 8.250 nan 0.000 0.613 64 P HA -0.034 nan 4.420 nan 0.000 0.264 64 P C -1.077 176.070 177.300 -0.256 0.000 1.193 64 P CA 0.255 62.955 63.100 -0.667 0.000 0.763 64 P CB 0.909 31.930 31.700 -1.131 0.000 0.810 65 E N 1.755 121.965 120.200 0.016 0.000 2.352 65 E HA 0.543 4.947 4.350 0.090 0.000 0.280 65 E C -1.745 175.002 176.600 0.245 0.000 0.930 65 E CA -1.155 55.310 56.400 0.108 0.000 0.765 65 E CB 1.382 31.126 29.700 0.074 0.000 1.219 65 E HN 0.047 nan 8.360 nan 0.000 0.434 66 V N 3.311 123.343 119.914 0.196 0.000 2.409 66 V HA 0.390 4.564 4.120 0.090 0.000 0.290 66 V C -0.458 175.756 176.094 0.199 0.000 1.017 66 V CA -1.087 61.322 62.300 0.181 0.000 0.841 66 V CB 0.969 32.876 31.823 0.140 0.000 1.003 66 V HN 0.833 nan 8.190 nan 0.000 0.426 67 N N 3.972 122.761 118.700 0.150 0.000 2.735 67 N HA -0.209 4.585 4.740 0.090 0.000 0.248 67 N C 1.159 176.775 175.510 0.178 0.000 1.083 67 N CA 1.567 54.713 53.050 0.161 0.000 0.703 67 N CB -1.186 37.408 38.487 0.180 0.000 1.005 67 N HN 1.579 nan 8.380 nan 0.000 0.550 68 G N -2.083 106.769 108.800 0.086 0.000 2.176 68 G HA2 -0.363 3.651 3.960 0.090 0.000 0.253 68 G HA3 -0.363 3.651 3.960 0.090 0.000 0.253 68 G C -0.223 174.586 174.900 -0.151 0.000 0.979 68 G CA 0.376 45.445 45.100 -0.052 0.000 0.641 68 G HN 0.475 nan 8.290 nan 0.000 0.530 69 Y N 1.569 121.871 120.300 0.003 0.000 2.367 69 Y HA 0.524 5.128 4.550 0.090 0.000 0.342 69 Y C 1.333 177.219 175.900 -0.022 0.000 0.979 69 Y CA -0.130 57.965 58.100 -0.008 0.000 1.161 69 Y CB 1.369 39.827 38.460 -0.004 0.000 1.155 69 Y HN 0.290 nan 8.280 nan 0.000 0.503 70 G N 1.706 110.537 108.800 0.051 0.000 2.527 70 G HA2 0.413 4.427 3.960 0.090 0.000 0.248 70 G HA3 0.413 4.427 3.960 0.090 0.000 0.248 70 G C 0.299 175.186 174.900 -0.022 0.000 1.231 70 G CA -0.155 44.941 45.100 -0.007 0.000 0.838 70 G HN 0.812 nan 8.290 nan 0.000 0.570 71 G N -0.959 107.793 108.800 -0.080 0.000 2.511 71 G HA2 0.536 4.550 3.960 0.090 0.000 0.316 71 G HA3 0.536 4.550 3.960 0.090 0.000 0.316 71 G C -0.325 174.501 174.900 -0.124 0.000 1.210 71 G CA -0.814 44.221 45.100 -0.108 0.000 0.969 71 G HN 0.601 nan 8.290 nan 0.000 0.492 72 I N 1.971 122.467 120.570 -0.123 0.000 2.833 72 I HA 0.211 4.435 4.170 0.090 0.000 0.286 72 I C -2.259 173.804 176.117 -0.090 0.000 1.287 72 I CA -1.645 59.585 61.300 -0.117 0.000 1.046 72 I CB 1.898 39.809 38.000 -0.149 0.000 1.612 72 I HN 0.209 nan 8.210 nan 0.000 0.585 73 P HA 0.051 nan 4.420 nan 0.000 0.266 73 P C 0.341 177.609 177.300 -0.054 0.000 1.215 73 P CA 0.301 63.342 63.100 -0.098 0.000 0.763 73 P CB 1.892 33.512 31.700 -0.135 0.000 0.806 74 A N 3.423 126.227 122.820 -0.026 0.000 2.226 74 A HA 0.541 4.914 4.320 0.090 0.000 0.207 74 A C 0.920 178.523 177.584 0.030 0.000 1.293 74 A CA 0.614 52.663 52.037 0.020 0.000 0.968 74 A CB 0.214 19.248 19.000 0.057 0.000 1.044 74 A HN 0.594 nan 8.150 nan 0.000 0.493 75 G N -1.507 107.296 108.800 0.006 0.000 2.696 75 G HA2 0.509 4.522 3.960 0.090 0.000 0.295 75 G HA3 0.509 4.522 3.960 0.090 0.000 0.295 75 G C -1.197 173.702 174.900 -0.002 0.000 1.398 75 G CA -0.288 44.822 45.100 0.018 0.000 0.920 75 G HN 0.335 nan 8.290 nan 0.000 0.492 76 C N -0.106 119.201 119.300 0.012 0.000 2.994 76 C HA 0.910 5.424 4.460 0.090 0.000 0.304 76 C C -1.016 174.021 174.990 0.078 0.000 1.273 76 C CA -0.894 58.131 59.018 0.011 0.000 1.537 76 C CB 2.170 29.878 27.740 -0.054 0.000 2.001 76 C HN 0.718 nan 8.230 nan 0.000 0.471 77 Q N 0.468 120.354 119.800 0.143 0.000 2.320 77 Q HA 0.327 4.721 4.340 0.090 0.000 0.272 77 Q C -1.187 175.055 176.000 0.403 0.000 1.023 77 Q CA -0.183 55.795 55.803 0.293 0.000 0.855 77 Q CB 2.005 30.883 28.738 0.233 0.000 1.367 77 Q HN 0.943 nan 8.270 nan 0.000 0.406 78 C N 1.819 121.370 119.300 0.419 0.000 2.401 78 C HA 0.423 4.936 4.460 0.090 0.000 0.365 78 C C 0.423 175.682 174.990 0.448 0.000 1.250 78 C CA -0.046 59.187 59.018 0.358 0.000 2.131 78 C CB 0.486 28.375 27.740 0.248 0.000 2.445 78 C HN 0.786 nan 8.230 nan 0.000 0.550 79 D N 1.813 122.460 120.400 0.412 0.000 2.358 79 D HA 0.217 4.911 4.640 0.090 0.000 0.244 79 D C 1.016 177.280 176.300 -0.060 0.000 1.163 79 D CA -0.067 54.085 54.000 0.255 0.000 0.945 79 D CB 0.683 41.757 40.800 0.455 0.000 1.152 79 D HN 0.684 nan 8.370 nan 0.000 0.451 80 R N 0.556 120.838 120.500 -0.363 0.000 2.072 80 R HA -0.006 4.388 4.340 0.090 0.000 0.214 80 R C 0.771 176.926 176.300 -0.242 0.000 1.168 80 R CA 0.406 56.192 56.100 -0.524 0.000 1.020 80 R CB 0.023 29.573 30.300 -1.249 0.000 0.914 80 R HN 0.423 nan 8.270 nan 0.000 0.449 81 D N 0.440 120.745 120.400 -0.159 0.000 2.350 81 D HA 0.041 4.735 4.640 0.090 0.000 0.216 81 D C -0.217 176.091 176.300 0.014 0.000 0.968 81 D CA 0.811 54.782 54.000 -0.048 0.000 0.894 81 D CB 0.507 41.301 40.800 -0.009 0.000 0.909 81 D HN 0.278 nan 8.370 nan 0.000 0.520 82 A N 0.121 122.960 122.820 0.032 0.000 2.520 82 A HA 0.303 4.677 4.320 0.090 0.000 0.298 82 A C -0.542 177.076 177.584 0.057 0.000 1.051 82 A CA -0.731 51.337 52.037 0.053 0.000 0.690 82 A CB 1.038 20.082 19.000 0.074 0.000 1.281 82 A HN -0.017 nan 8.150 nan 0.000 0.402 83 N N 2.088 120.816 118.700 0.047 0.000 2.895 83 N HA 0.105 4.899 4.740 0.090 0.000 0.277 83 N C -0.371 175.157 175.510 0.030 0.000 1.185 83 N CA 0.185 53.265 53.050 0.050 0.000 1.106 83 N CB 0.064 38.585 38.487 0.056 0.000 1.422 83 N HN 0.734 nan 8.380 nan 0.000 0.521 84 Q N 1.882 121.707 119.800 0.042 0.000 2.456 84 Q HA 0.462 4.856 4.340 0.090 0.000 0.283 84 Q C -1.341 174.665 176.000 0.011 0.000 1.084 84 Q CA -0.965 54.828 55.803 -0.017 0.000 0.801 84 Q CB 1.558 30.271 28.738 -0.042 0.000 1.434 84 Q HN 0.206 nan 8.270 nan 0.000 0.419 85 L N 1.781 122.941 121.223 -0.105 0.000 2.296 85 L HA 0.515 4.909 4.340 0.090 0.000 0.286 85 L C -0.931 175.877 176.870 -0.103 0.000 1.023 85 L CA -0.722 54.082 54.840 -0.059 0.000 0.812 85 L CB 0.815 42.746 42.059 -0.213 0.000 1.223 85 L HN 0.590 nan 8.230 nan 0.000 0.421 86 F N 2.691 122.667 119.950 0.044 0.000 2.411 86 F HA 0.384 4.965 4.527 0.089 0.000 0.355 86 F C 0.129 175.883 175.800 -0.077 0.000 1.117 86 F CA -0.423 57.568 58.000 -0.015 0.000 1.139 86 F CB 1.536 40.526 39.000 -0.016 0.000 1.120 86 F HN 0.059 nan 8.300 nan 0.000 0.493 87 V N 3.898 123.798 119.914 -0.024 0.000 2.448 87 V HA 0.603 4.777 4.120 0.090 0.000 0.295 87 V C -0.065 175.988 176.094 -0.070 0.000 1.025 87 V CA -1.110 61.155 62.300 -0.059 0.000 0.859 87 V CB 1.495 33.247 31.823 -0.118 0.000 0.988 87 V HN 0.828 nan 8.190 nan 0.000 0.431 88 A N 3.517 126.305 122.820 -0.053 0.000 2.354 88 A HA 0.507 4.881 4.320 0.090 0.000 0.281 88 A C -0.176 177.371 177.584 -0.062 0.000 1.174 88 A CA -0.128 51.874 52.037 -0.060 0.000 0.828 88 A CB 0.147 19.124 19.000 -0.038 0.000 1.099 88 A HN 0.810 nan 8.150 nan 0.000 0.516 89 D N 3.293 123.649 120.400 -0.074 0.000 2.492 89 D HA 0.280 4.974 4.640 0.090 0.000 0.248 89 D C 0.837 177.114 176.300 -0.039 0.000 1.101 89 D CA -0.525 53.432 54.000 -0.072 0.000 0.840 89 D CB 1.103 41.841 40.800 -0.105 0.000 1.209 89 D HN 0.392 nan 8.370 nan 0.000 0.524 90 M N 2.503 122.095 119.600 -0.013 0.000 2.446 90 M HA -0.090 4.444 4.480 0.090 0.000 0.263 90 M C 1.380 177.723 176.300 0.072 0.000 1.066 90 M CA 1.144 56.477 55.300 0.056 0.000 1.087 90 M CB -0.272 32.385 32.600 0.094 0.000 1.406 90 M HN 0.311 nan 8.290 nan 0.000 0.459 91 R N -0.676 119.818 120.500 -0.010 0.000 2.257 91 R HA 0.301 4.695 4.340 0.090 0.000 0.195 91 R C 1.824 178.114 176.300 -0.017 0.000 0.921 91 R CA 0.521 56.621 56.100 -0.000 0.000 1.069 91 R CB -0.003 30.273 30.300 -0.041 0.000 1.115 91 R HN 0.363 nan 8.270 nan 0.000 0.571 92 L N -0.495 120.703 121.223 -0.043 0.000 2.640 92 L HA 0.301 4.695 4.340 0.090 0.000 0.230 92 L C 1.186 178.013 176.870 -0.072 0.000 1.123 92 L CA 0.406 55.216 54.840 -0.051 0.000 0.900 92 L CB 0.258 42.287 42.059 -0.050 0.000 1.146 92 L HN 0.322 nan 8.230 nan 0.000 0.484 93 G N 0.941 109.691 108.800 -0.083 0.000 2.833 93 G HA2 -0.246 3.768 3.960 0.090 0.000 0.260 93 G HA3 -0.246 3.768 3.960 0.090 0.000 0.260 93 G C -0.555 174.257 174.900 -0.146 0.000 1.412 93 G CA -0.223 44.800 45.100 -0.129 0.000 0.986 93 G HN 0.018 nan 8.290 nan 0.000 0.556 94 L N 1.228 122.344 121.223 -0.178 0.000 2.362 94 L HA 0.795 5.189 4.340 0.090 0.000 0.275 94 L C -0.514 176.257 176.870 -0.164 0.000 0.998 94 L CA -0.758 53.972 54.840 -0.183 0.000 0.820 94 L CB 1.383 43.278 42.059 -0.274 0.000 1.270 94 L HN 0.597 nan 8.230 nan 0.000 0.415 95 L N 4.446 125.582 121.223 -0.145 0.000 2.354 95 L HA 0.650 5.044 4.340 0.090 0.000 0.264 95 L C -0.886 175.842 176.870 -0.236 0.000 1.008 95 L CA -1.015 53.749 54.840 -0.125 0.000 0.819 95 L CB 2.409 44.410 42.059 -0.096 0.000 1.339 95 L HN 0.210 nan 8.230 nan 0.000 0.420 96 V N 2.409 122.171 119.914 -0.254 0.000 2.407 96 V HA 0.417 4.591 4.120 0.090 0.000 0.291 96 V C -0.269 175.709 176.094 -0.192 0.000 1.018 96 V CA -0.554 61.477 62.300 -0.447 0.000 0.842 96 V CB 2.055 33.527 31.823 -0.584 0.000 0.996 96 V HN 0.429 nan 8.190 nan 0.000 0.426 97 V N 5.049 124.852 119.914 -0.185 0.000 2.459 97 V HA 0.487 4.661 4.120 0.090 0.000 0.295 97 V C -0.170 175.858 176.094 -0.111 0.000 1.029 97 V CA -0.805 61.443 62.300 -0.087 0.000 0.874 97 V CB 1.787 33.541 31.823 -0.115 0.000 0.985 97 V HN 0.764 nan 8.190 nan 0.000 0.438 98 Q N 1.620 121.387 119.800 -0.056 0.000 2.227 98 Q HA 0.276 4.670 4.340 0.090 0.000 0.245 98 Q C 1.430 177.405 176.000 -0.041 0.000 0.926 98 Q CA 0.072 55.845 55.803 -0.050 0.000 0.895 98 Q CB 1.315 30.037 28.738 -0.025 0.000 1.230 98 Q HN 0.974 nan 8.270 nan 0.000 0.450 99 T N -2.295 112.245 114.554 -0.023 0.000 2.929 99 T HA -0.169 4.235 4.350 0.090 0.000 0.271 99 T C 0.839 175.570 174.700 0.051 0.000 1.085 99 T CA 1.466 63.585 62.100 0.032 0.000 1.125 99 T CB -0.096 68.824 68.868 0.086 0.000 0.874 99 T HN 0.617 nan 8.240 nan 0.000 0.494 100 D N 1.037 121.454 120.400 0.029 0.000 2.349 100 D HA 0.188 4.882 4.640 0.090 0.000 0.224 100 D C 1.697 178.015 176.300 0.030 0.000 1.029 100 D CA 0.682 54.699 54.000 0.028 0.000 0.879 100 D CB -0.743 40.068 40.800 0.017 0.000 0.906 100 D HN 0.610 nan 8.370 nan 0.000 0.528 101 G N 0.053 108.872 108.800 0.031 0.000 2.194 101 G HA2 -0.258 3.756 3.960 0.090 0.000 0.236 101 G HA3 -0.258 3.756 3.960 0.090 0.000 0.236 101 G C 0.507 175.459 174.900 0.087 0.000 0.987 101 G CA 0.424 45.551 45.100 0.045 0.000 0.635 101 G HN 0.803 nan 8.290 nan 0.000 0.520 102 T N -0.432 114.158 114.554 0.061 0.000 2.904 102 T HA 0.720 5.124 4.350 0.090 0.000 0.290 102 T C -0.041 174.726 174.700 0.112 0.000 1.018 102 T CA 0.266 62.400 62.100 0.057 0.000 1.075 102 T CB 1.689 70.540 68.868 -0.029 0.000 0.986 102 T HN 1.613 nan 8.240 nan 0.000 0.523 103 F N -1.386 118.517 119.950 -0.078 0.000 2.685 103 F HA 0.883 5.464 4.527 0.091 0.000 0.315 103 F C -1.268 174.473 175.800 -0.097 0.000 1.126 103 F CA -1.250 56.687 58.000 -0.104 0.000 0.950 103 F CB 1.523 40.458 39.000 -0.109 0.000 1.360 103 F HN 0.459 nan 8.300 nan 0.000 0.469 104 E N 1.028 121.192 120.200 -0.061 0.000 2.275 104 E HA 0.191 4.595 4.350 0.090 0.000 0.270 104 E C -1.687 174.926 176.600 0.022 0.000 0.882 104 E CA -0.670 55.643 56.400 -0.144 0.000 0.758 104 E CB 2.523 32.145 29.700 -0.129 0.000 1.195 104 E HN 0.832 nan 8.360 nan 0.000 0.419 105 E N 3.281 123.489 120.200 0.013 0.000 2.316 105 E HA 0.097 4.501 4.350 0.090 0.000 0.275 105 E C 0.851 177.415 176.600 -0.059 0.000 1.029 105 E CA -0.353 56.061 56.400 0.023 0.000 0.871 105 E CB 0.613 30.334 29.700 0.034 0.000 1.022 105 E HN 0.331 nan 8.360 nan 0.000 0.418 106 I N 2.559 123.061 120.570 -0.115 0.000 2.339 106 I HA 0.068 4.292 4.170 0.090 0.000 0.245 106 I C 0.826 176.869 176.117 -0.123 0.000 1.096 106 I CA 0.824 62.025 61.300 -0.165 0.000 1.408 106 I CB -0.848 36.938 38.000 -0.358 0.000 1.092 106 I HN 0.415 nan 8.210 nan 0.000 0.423 107 A N 0.615 123.354 122.820 -0.135 0.000 2.408 107 A HA 0.454 4.828 4.320 0.090 0.000 0.295 107 A C 0.651 178.179 177.584 -0.093 0.000 1.040 107 A CA -0.573 51.406 52.037 -0.097 0.000 0.707 107 A CB 1.463 20.397 19.000 -0.109 0.000 1.235 107 A HN -0.044 nan 8.150 nan 0.000 0.418 108 K N 0.854 121.218 120.400 -0.060 0.000 2.211 108 K HA 0.110 4.484 4.320 0.090 0.000 0.201 108 K C 0.218 176.788 176.600 -0.050 0.000 1.052 108 K CA 1.139 57.392 56.287 -0.056 0.000 0.973 108 K CB 0.137 32.612 32.500 -0.042 0.000 0.766 108 K HN 0.711 nan 8.250 nan 0.000 0.466 109 K N 0.843 121.221 120.400 -0.036 0.000 2.466 109 K HA 0.131 4.504 4.320 0.090 0.000 0.260 109 K C -0.938 175.661 176.600 -0.002 0.000 1.011 109 K CA -0.835 55.444 56.287 -0.014 0.000 0.871 109 K CB 1.576 34.075 32.500 -0.001 0.000 1.404 109 K HN -0.087 nan 8.250 nan 0.000 0.450 110 D N -0.916 119.509 120.400 0.041 0.000 2.511 110 D HA 0.037 4.731 4.640 0.090 0.000 0.276 110 D C 0.925 177.266 176.300 0.068 0.000 1.220 110 D CA -0.520 53.529 54.000 0.083 0.000 1.077 110 D CB 0.343 41.273 40.800 0.217 0.000 1.126 110 D HN 0.398 nan 8.370 nan 0.000 0.583 111 S N -1.306 114.440 115.700 0.077 0.000 2.440 111 S HA -0.181 4.343 4.470 0.090 0.000 0.238 111 S C 1.042 175.662 174.600 0.033 0.000 1.010 111 S CA 0.760 58.987 58.200 0.045 0.000 0.972 111 S CB -0.445 62.774 63.200 0.033 0.000 0.774 111 S HN 0.485 nan 8.310 nan 0.000 0.501 112 E N 0.674 120.899 120.200 0.041 0.000 2.463 112 E HA 0.268 4.672 4.350 0.090 0.000 0.193 112 E C 1.341 177.956 176.600 0.025 0.000 1.041 112 E CA 0.446 56.863 56.400 0.028 0.000 0.879 112 E CB 0.007 29.723 29.700 0.026 0.000 0.997 112 E HN 0.680 nan 8.360 nan 0.000 0.478 113 G N 2.072 110.889 108.800 0.027 0.000 2.184 113 G HA2 -0.345 3.669 3.960 0.090 0.000 0.264 113 G HA3 -0.345 3.669 3.960 0.090 0.000 0.264 113 G C 0.376 175.288 174.900 0.020 0.000 0.975 113 G CA 0.212 45.323 45.100 0.019 0.000 0.642 113 G HN 0.231 nan 8.290 nan 0.000 0.536 114 R N 0.339 120.860 120.500 0.034 0.000 2.441 114 R HA 0.435 4.828 4.340 0.090 0.000 0.284 114 R C 0.669 176.992 176.300 0.037 0.000 1.070 114 R CA -0.905 55.216 56.100 0.035 0.000 1.047 114 R CB 0.501 30.830 30.300 0.048 0.000 1.016 114 R HN 0.058 nan 8.270 nan 0.000 0.477 115 R N 1.881 122.393 120.500 0.019 0.000 2.638 115 R HA -0.075 4.319 4.340 0.090 0.000 0.268 115 R C 0.369 176.685 176.300 0.026 0.000 1.006 115 R CA 0.111 56.215 56.100 0.006 0.000 1.088 115 R CB 0.087 30.380 30.300 -0.011 0.000 0.950 115 R HN 0.444 nan 8.270 nan 0.000 0.419 116 M N 2.041 121.633 119.600 -0.013 0.000 2.240 116 M HA 0.025 4.559 4.480 0.090 0.000 0.333 116 M C -0.054 176.242 176.300 -0.007 0.000 1.110 116 M CA 0.894 56.164 55.300 -0.050 0.000 1.173 116 M CB 0.601 33.114 32.600 -0.145 0.000 1.458 116 M HN 0.350 nan 8.290 nan 0.000 0.458 117 Q N 1.615 121.434 119.800 0.032 0.000 2.257 117 Q HA 0.581 4.975 4.340 0.090 0.000 0.262 117 Q C -0.098 175.921 176.000 0.033 0.000 0.997 117 Q CA -0.728 55.133 55.803 0.098 0.000 0.873 117 Q CB 1.419 30.305 28.738 0.246 0.000 1.312 117 Q HN 0.979 nan 8.270 nan 0.000 0.450 118 G N 0.554 109.394 108.800 0.066 0.000 2.380 118 G HA2 0.192 4.206 3.960 0.090 0.000 0.242 118 G HA3 0.192 4.206 3.960 0.090 0.000 0.242 118 G C -0.394 174.521 174.900 0.025 0.000 1.298 118 G CA -0.222 44.908 45.100 0.050 0.000 0.878 118 G HN 0.579 nan 8.290 nan 0.000 0.542 119 C N 1.908 121.197 119.300 -0.018 0.000 2.399 119 C HA 0.493 5.007 4.460 0.090 0.000 0.348 119 C C 1.460 176.432 174.990 -0.030 0.000 1.183 119 C CA -0.729 58.270 59.018 -0.031 0.000 2.023 119 C CB 1.928 29.631 27.740 -0.063 0.000 2.361 119 C HN 0.958 nan 8.230 nan 0.000 0.521 120 N N -0.121 118.554 118.700 -0.042 0.000 2.529 120 N HA 0.081 4.875 4.740 0.090 0.000 0.231 120 N C -0.697 174.817 175.510 0.006 0.000 1.072 120 N CA 0.503 53.542 53.050 -0.018 0.000 0.854 120 N CB 0.604 39.056 38.487 -0.059 0.000 1.465 120 N HN 0.800 nan 8.380 nan 0.000 0.452 121 D N -0.350 120.047 120.400 -0.005 0.000 2.583 121 D HA 0.450 5.144 4.640 0.090 0.000 0.248 121 D C -1.156 175.144 176.300 0.001 0.000 1.209 121 D CA -0.262 53.747 54.000 0.014 0.000 0.848 121 D CB 2.332 43.154 40.800 0.037 0.000 1.431 121 D HN 0.335 nan 8.370 nan 0.000 0.436 122 C N 0.061 119.367 119.300 0.009 0.000 3.241 122 C HA 1.044 5.558 4.460 0.090 0.000 0.312 122 C C -1.221 173.779 174.990 0.017 0.000 1.350 122 C CA -0.842 58.166 59.018 -0.016 0.000 1.415 122 C CB 0.822 28.502 27.740 -0.100 0.000 1.770 122 C HN 0.714 nan 8.230 nan 0.000 0.466 123 A N 0.836 123.670 122.820 0.023 0.000 2.429 123 A HA 0.743 5.117 4.320 0.090 0.000 0.289 123 A C -1.246 176.429 177.584 0.151 0.000 1.043 123 A CA -0.199 51.909 52.037 0.117 0.000 0.722 123 A CB 0.662 19.748 19.000 0.143 0.000 1.243 123 A HN 0.867 nan 8.150 nan 0.000 0.415 124 F N 2.467 122.530 119.950 0.188 0.000 2.438 124 F HA 0.317 4.899 4.527 0.092 0.000 0.356 124 F C 0.854 176.753 175.800 0.164 0.000 1.099 124 F CA -0.095 57.956 58.000 0.086 0.000 1.185 124 F CB 1.190 40.228 39.000 0.064 0.000 1.115 124 F HN 0.792 nan 8.300 nan 0.000 0.526 125 D N 2.296 122.941 120.400 0.408 0.000 2.423 125 D HA 0.010 4.704 4.640 0.090 0.000 0.255 125 D C 0.427 176.922 176.300 0.324 0.000 1.174 125 D CA -0.267 53.983 54.000 0.415 0.000 1.008 125 D CB 0.296 41.351 40.800 0.425 0.000 1.101 125 D HN 0.600 nan 8.370 nan 0.000 0.516 126 Y N -1.133 119.331 120.300 0.274 0.000 2.632 126 Y HA -0.045 4.560 4.550 0.092 0.000 0.301 126 Y C 1.494 177.425 175.900 0.051 0.000 1.172 126 Y CA -0.066 58.060 58.100 0.044 0.000 1.328 126 Y CB 0.285 38.627 38.460 -0.197 0.000 1.016 126 Y HN 0.323 nan 8.280 nan 0.000 0.529 127 E N -0.447 119.858 120.200 0.175 0.000 2.479 127 E HA 0.071 4.475 4.350 0.090 0.000 0.193 127 E C 1.682 178.233 176.600 -0.082 0.000 1.049 127 E CA 0.640 57.085 56.400 0.075 0.000 0.870 127 E CB 0.537 30.297 29.700 0.099 0.000 0.944 127 E HN 0.566 nan 8.360 nan 0.000 0.492 128 G N 1.868 110.445 108.800 -0.372 0.000 2.157 128 G HA2 -0.212 3.802 3.960 0.090 0.000 0.239 128 G HA3 -0.212 3.802 3.960 0.090 0.000 0.239 128 G C 0.140 174.884 174.900 -0.260 0.000 0.982 128 G CA -0.176 44.492 45.100 -0.719 0.000 0.650 128 G HN 0.142 nan 8.290 nan 0.000 0.527 129 N N 0.128 118.758 118.700 -0.117 0.000 2.472 129 N HA 0.461 5.254 4.740 0.090 0.000 0.277 129 N C -0.430 174.950 175.510 -0.216 0.000 1.081 129 N CA -0.283 52.649 53.050 -0.198 0.000 0.973 129 N CB 1.912 40.220 38.487 -0.298 0.000 1.105 129 N HN 0.249 nan 8.380 nan 0.000 0.470 130 L N 3.476 124.466 121.223 -0.389 0.000 2.255 130 L HA 0.402 4.796 4.340 0.090 0.000 0.289 130 L C -1.246 175.324 176.870 -0.499 0.000 1.046 130 L CA -0.608 53.920 54.840 -0.520 0.000 0.816 130 L CB 0.148 41.789 42.059 -0.698 0.000 1.197 130 L HN 0.417 nan 8.230 nan 0.000 0.427 131 W N 6.701 127.906 121.300 -0.159 0.000 2.338 131 W HA 0.622 5.335 4.660 0.089 0.000 0.307 131 W C -0.424 176.030 176.519 -0.109 0.000 1.167 131 W CA -0.243 57.035 57.345 -0.112 0.000 1.208 131 W CB 0.620 30.007 29.460 -0.123 0.000 1.228 131 W HN 0.286 nan 8.180 nan 0.000 0.499 132 I N 2.832 123.462 120.570 0.101 0.000 2.582 132 I HA 0.378 4.602 4.170 0.090 0.000 0.292 132 I C 0.126 176.284 176.117 0.068 0.000 1.066 132 I CA -1.161 60.171 61.300 0.055 0.000 1.053 132 I CB 2.177 40.194 38.000 0.028 0.000 1.241 132 I HN 0.305 nan 8.210 nan 0.000 0.421 133 T N 1.772 116.329 114.554 0.005 0.000 2.845 133 T HA 0.750 5.153 4.350 0.090 0.000 0.288 133 T C -0.125 174.562 174.700 -0.021 0.000 0.980 133 T CA -0.731 61.336 62.100 -0.055 0.000 1.071 133 T CB 1.668 70.462 68.868 -0.124 0.000 0.941 133 T HN 0.726 nan 8.240 nan 0.000 0.487 134 A N 4.699 127.517 122.820 -0.003 0.000 2.978 134 A HA 0.564 4.938 4.320 0.090 0.000 0.341 134 A C -1.700 175.847 177.584 -0.061 0.000 1.105 134 A CA -1.518 50.547 52.037 0.048 0.000 0.819 134 A CB 0.751 19.944 19.000 0.322 0.000 1.080 134 A HN 0.689 nan 8.150 nan 0.000 0.476 135 P HA 0.056 nan 4.420 nan 0.000 0.231 135 P C 0.771 177.925 177.300 -0.243 0.000 1.168 135 P CA 0.979 63.790 63.100 -0.482 0.000 0.779 135 P CB 0.335 31.244 31.700 -1.319 0.000 0.844 136 A N 0.251 123.054 122.820 -0.030 0.000 2.246 136 A HA 0.600 4.974 4.320 0.090 0.000 0.291 136 A C 1.011 178.765 177.584 0.284 0.000 1.103 136 A CA -0.048 52.083 52.037 0.158 0.000 0.844 136 A CB -0.137 19.006 19.000 0.239 0.000 1.136 136 A HN 0.182 nan 8.150 nan 0.000 0.500 137 G N -0.982 107.980 108.800 0.269 0.000 2.582 137 G HA2 0.450 4.464 3.960 0.090 0.000 0.232 137 G HA3 0.450 4.464 3.960 0.090 0.000 0.232 137 G C -0.236 174.705 174.900 0.068 0.000 1.458 137 G CA -0.555 44.611 45.100 0.110 0.000 1.062 137 G HN 0.809 nan 8.290 nan 0.000 0.566 138 E N -0.412 119.784 120.200 -0.007 0.000 2.481 138 E HA 0.213 4.617 4.350 0.090 0.000 0.263 138 E C 0.807 177.415 176.600 0.013 0.000 0.992 138 E CA -0.241 56.158 56.400 -0.002 0.000 0.938 138 E CB 0.980 30.658 29.700 -0.037 0.000 0.933 138 E HN 0.395 nan 8.360 nan 0.000 0.453 139 V N 0.408 120.316 119.914 -0.009 0.000 3.376 139 V HA 0.346 4.520 4.120 0.090 0.000 0.303 139 V C 0.536 176.581 176.094 -0.082 0.000 1.100 139 V CA -0.615 61.669 62.300 -0.026 0.000 1.126 139 V CB 0.592 32.382 31.823 -0.055 0.000 1.085 139 V HN 0.752 nan 8.190 nan 0.000 0.480 140 A N 2.847 125.591 122.820 -0.126 0.000 2.547 140 A HA 0.346 4.720 4.320 0.090 0.000 0.233 140 A C -0.507 176.839 177.584 -0.397 0.000 1.067 140 A CA -0.179 51.653 52.037 -0.341 0.000 0.763 140 A CB -0.634 18.133 19.000 -0.389 0.000 1.007 140 A HN 0.947 nan 8.150 nan 0.000 0.506 141 P HA 0.036 nan 4.420 nan 0.000 0.242 141 P C 0.528 177.646 177.300 -0.305 0.000 1.197 141 P CA 1.027 63.643 63.100 -0.807 0.000 0.765 141 P CB -0.277 31.128 31.700 -0.492 0.000 0.936 142 A N 1.066 123.784 122.820 -0.169 0.000 2.498 142 A HA 0.027 4.401 4.320 0.090 0.000 0.239 142 A C 0.241 177.836 177.584 0.019 0.000 1.068 142 A CA -0.037 51.967 52.037 -0.055 0.000 0.766 142 A CB -0.536 18.434 19.000 -0.049 0.000 1.003 142 A HN 0.056 nan 8.150 nan 0.000 0.497 143 D N 0.452 120.880 120.400 0.047 0.000 2.493 143 D HA 0.027 4.721 4.640 0.090 0.000 0.240 143 D C -0.039 176.337 176.300 0.126 0.000 1.142 143 D CA 0.645 54.704 54.000 0.098 0.000 0.872 143 D CB 0.053 40.890 40.800 0.062 0.000 1.173 143 D HN 0.429 nan 8.370 nan 0.000 0.467 144 Y N 3.053 123.385 120.300 0.053 0.000 2.620 144 Y HA 0.225 4.830 4.550 0.093 0.000 0.330 144 Y C -0.295 175.655 175.900 0.083 0.000 1.186 144 Y CA 0.430 58.570 58.100 0.066 0.000 1.467 144 Y CB 0.426 38.933 38.460 0.078 0.000 1.262 144 Y HN 0.263 nan 8.280 nan 0.000 0.550 145 T N 7.075 121.333 114.554 -0.493 0.000 2.894 145 T HA 0.519 4.923 4.350 0.090 0.000 0.309 145 T C -1.425 173.087 174.700 -0.313 0.000 1.208 145 T CA -1.099 60.779 62.100 -0.370 0.000 1.016 145 T CB 1.647 70.429 68.868 -0.144 0.000 1.192 145 T HN 0.756 nan 8.240 nan 0.000 0.491 146 R N -0.541 119.948 120.500 -0.020 0.000 2.651 146 R HA 0.620 5.013 4.340 0.090 0.000 0.278 146 R C -0.172 176.103 176.300 -0.041 0.000 1.010 146 R CA -0.861 55.283 56.100 0.074 0.000 0.896 146 R CB 1.109 31.481 30.300 0.119 0.000 1.211 146 R HN 0.606 nan 8.270 nan 0.000 0.456 147 S N 2.735 118.157 115.700 -0.463 0.000 2.967 147 S HA 0.028 4.552 4.470 0.090 0.000 0.254 147 S C 1.012 175.571 174.600 -0.069 0.000 1.089 147 S CA -0.464 57.291 58.200 -0.743 0.000 1.183 147 S CB -0.068 62.553 63.200 -0.966 0.000 0.848 147 S HN 0.601 nan 8.310 nan 0.000 0.477 148 M N 1.002 120.658 119.600 0.093 0.000 2.319 148 M HA 0.042 4.576 4.480 0.090 0.000 0.265 148 M C 1.996 178.294 176.300 -0.004 0.000 1.068 148 M CA 1.472 56.794 55.300 0.038 0.000 1.118 148 M CB -0.830 31.723 32.600 -0.079 0.000 1.395 148 M HN 0.576 nan 8.290 nan 0.000 0.435 149 Q N -1.108 118.686 119.800 -0.010 0.000 2.481 149 Q HA 0.076 4.470 4.340 0.090 0.000 0.219 149 Q C 0.104 176.107 176.000 0.006 0.000 0.920 149 Q CA 0.240 56.047 55.803 0.008 0.000 0.915 149 Q CB 0.838 29.596 28.738 0.032 0.000 1.057 149 Q HN 0.255 nan 8.270 nan 0.000 0.581 150 E N 1.275 121.469 120.200 -0.010 0.000 2.227 150 E HA 0.233 4.637 4.350 0.090 0.000 0.268 150 E C -0.727 175.810 176.600 -0.105 0.000 0.990 150 E CA -0.324 56.092 56.400 0.026 0.000 0.856 150 E CB 1.125 30.957 29.700 0.221 0.000 1.159 150 E HN 0.013 nan 8.360 nan 0.000 0.401 151 K N 2.089 122.483 120.400 -0.009 0.000 2.307 151 K HA 0.143 4.517 4.320 0.090 0.000 0.240 151 K C 0.027 176.652 176.600 0.041 0.000 1.214 151 K CA -0.079 56.184 56.287 -0.039 0.000 1.149 151 K CB -0.492 31.988 32.500 -0.034 0.000 1.668 151 K HN 0.346 nan 8.250 nan 0.000 0.314 152 F N -2.131 117.832 119.950 0.020 0.000 2.735 152 F HA 0.359 4.949 4.527 0.105 0.000 0.308 152 F C 0.576 176.384 175.800 0.015 0.000 1.112 152 F CA -1.239 56.765 58.000 0.006 0.000 1.235 152 F CB -0.020 38.979 39.000 -0.001 0.000 1.027 152 F HN 0.007 nan 8.300 nan 0.000 0.528 153 G N 0.901 109.674 108.800 -0.046 0.000 2.403 153 G HA2 0.480 4.494 3.960 0.090 0.000 0.259 153 G HA3 0.480 4.494 3.960 0.090 0.000 0.259 153 G C -0.614 174.339 174.900 0.089 0.000 1.244 153 G CA -0.169 44.922 45.100 -0.015 0.000 0.849 153 G HN 0.306 nan 8.290 nan 0.000 0.532 154 S N 0.116 115.837 115.700 0.035 0.000 2.715 154 S HA 0.713 5.237 4.470 0.090 0.000 0.307 154 S C -0.672 173.850 174.600 -0.129 0.000 1.119 154 S CA -0.650 57.523 58.200 -0.046 0.000 0.937 154 S CB 1.522 64.604 63.200 -0.195 0.000 1.150 154 S HN 0.429 nan 8.310 nan 0.000 0.521 155 I N 1.485 121.915 120.570 -0.233 0.000 2.545 155 I HA 0.477 4.701 4.170 0.090 0.000 0.292 155 I C -1.366 174.570 176.117 -0.301 0.000 1.040 155 I CA -0.554 60.639 61.300 -0.178 0.000 1.068 155 I CB 1.193 39.113 38.000 -0.133 0.000 1.251 155 I HN 0.649 nan 8.210 nan 0.000 0.424 156 Y N 3.327 123.611 120.300 -0.026 0.000 2.602 156 Y HA 0.565 5.170 4.550 0.092 0.000 0.342 156 Y C -0.002 175.829 175.900 -0.115 0.000 1.029 156 Y CA -0.651 57.419 58.100 -0.050 0.000 1.080 156 Y CB 2.200 40.634 38.460 -0.043 0.000 1.284 156 Y HN 0.580 nan 8.280 nan 0.000 0.485 157 C N 3.199 122.474 119.300 -0.041 0.000 2.478 157 C HA 0.490 5.003 4.460 0.090 0.000 0.334 157 C C -1.201 173.637 174.990 -0.254 0.000 1.106 157 C CA -0.938 57.819 59.018 -0.435 0.000 1.363 157 C CB -1.563 25.629 27.740 -0.914 0.000 1.941 157 C HN 0.682 nan 8.230 nan 0.000 0.436 158 F N 6.970 126.710 119.950 -0.349 0.000 2.404 158 F HA 0.450 5.030 4.527 0.089 0.000 0.359 158 F C 1.014 176.651 175.800 -0.272 0.000 1.134 158 F CA 0.023 57.879 58.000 -0.240 0.000 1.160 158 F CB 0.782 39.667 39.000 -0.191 0.000 1.186 158 F HN 0.733 nan 8.300 nan 0.000 0.526 159 T N 0.854 114.997 114.554 -0.685 0.000 2.828 159 T HA 0.148 4.551 4.350 0.090 0.000 0.290 159 T C 1.545 175.883 174.700 -0.604 0.000 1.019 159 T CA 0.033 61.799 62.100 -0.557 0.000 1.031 159 T CB 1.120 69.763 68.868 -0.375 0.000 1.001 159 T HN 0.682 nan 8.240 nan 0.000 0.531 160 T N -1.257 113.092 114.554 -0.341 0.000 2.849 160 T HA -0.159 4.245 4.350 0.090 0.000 0.270 160 T C 1.098 175.673 174.700 -0.209 0.000 1.066 160 T CA 1.329 63.294 62.100 -0.225 0.000 1.130 160 T CB -0.629 68.162 68.868 -0.129 0.000 0.864 160 T HN 0.840 nan 8.240 nan 0.000 0.481 161 D N 0.986 121.248 120.400 -0.229 0.000 2.370 161 D HA 0.236 4.929 4.640 0.090 0.000 0.230 161 D C 1.355 177.538 176.300 -0.194 0.000 1.143 161 D CA 0.213 54.116 54.000 -0.162 0.000 0.834 161 D CB -0.753 39.979 40.800 -0.112 0.000 0.944 161 D HN 0.600 nan 8.370 nan 0.000 0.504 162 G N 0.878 109.462 108.800 -0.360 0.000 2.176 162 G HA2 -0.260 3.754 3.960 0.090 0.000 0.252 162 G HA3 -0.260 3.754 3.960 0.090 0.000 0.252 162 G C -0.183 174.570 174.900 -0.245 0.000 1.024 162 G CA -0.181 44.710 45.100 -0.350 0.000 0.755 162 G HN 0.366 nan 8.290 nan 0.000 0.507 163 Q N -0.847 118.744 119.800 -0.348 0.000 2.314 163 Q HA 0.591 4.985 4.340 0.090 0.000 0.259 163 Q C 0.142 176.112 176.000 -0.050 0.000 0.951 163 Q CA -0.891 54.833 55.803 -0.132 0.000 0.909 163 Q CB 1.557 30.226 28.738 -0.116 0.000 1.236 163 Q HN 0.343 nan 8.270 nan 0.000 0.444 164 M N 4.537 124.221 119.600 0.140 0.000 2.435 164 M HA 0.317 4.851 4.480 0.090 0.000 0.344 164 M C -1.272 175.125 176.300 0.161 0.000 1.329 164 M CA 0.116 55.539 55.300 0.206 0.000 1.320 164 M CB -0.263 32.420 32.600 0.140 0.000 1.309 164 M HN 0.480 nan 8.290 nan 0.000 0.451 165 I N 3.491 124.134 120.570 0.123 0.000 2.321 165 I HA 0.254 4.478 4.170 0.090 0.000 0.291 165 I C 0.100 176.284 176.117 0.110 0.000 0.998 165 I CA -0.666 60.687 61.300 0.088 0.000 1.227 165 I CB 1.463 39.449 38.000 -0.022 0.000 1.368 165 I HN 0.565 nan 8.210 nan 0.000 0.466 166 Q N 5.129 124.960 119.800 0.051 0.000 2.293 166 Q HA 0.137 4.531 4.340 0.090 0.000 0.263 166 Q C 0.659 176.567 176.000 -0.154 0.000 1.002 166 Q CA -0.279 55.373 55.803 -0.252 0.000 0.910 166 Q CB 1.241 29.794 28.738 -0.308 0.000 1.185 166 Q HN 0.748 nan 8.270 nan 0.000 0.401 167 V N 0.065 119.883 119.914 -0.161 0.000 3.644 167 V HA 0.350 4.523 4.120 0.090 0.000 0.267 167 V C 0.130 176.173 176.094 -0.085 0.000 1.277 167 V CA 0.339 62.589 62.300 -0.083 0.000 1.096 167 V CB 0.568 32.382 31.823 -0.015 0.000 0.828 167 V HN 0.672 nan 8.190 nan 0.000 0.446 168 D N -1.756 118.582 120.400 -0.103 0.000 2.694 168 D HA 0.550 5.244 4.640 0.090 0.000 0.260 168 D C -0.927 175.360 176.300 -0.020 0.000 1.250 168 D CA 0.357 54.347 54.000 -0.016 0.000 0.763 168 D CB 2.261 43.136 40.800 0.124 0.000 1.311 168 D HN 0.168 nan 8.370 nan 0.000 0.420 169 T N -0.664 113.885 114.554 -0.009 0.000 2.696 169 T HA 0.642 5.046 4.350 0.090 0.000 0.291 169 T C -0.868 173.769 174.700 -0.104 0.000 1.095 169 T CA 0.808 62.899 62.100 -0.015 0.000 1.026 169 T CB 0.680 69.523 68.868 -0.043 0.000 1.390 169 T HN 1.272 nan 8.240 nan 0.000 0.513 170 A N 0.314 123.090 122.820 -0.073 0.000 2.869 170 A HA -0.081 4.293 4.320 0.090 0.000 0.280 170 A C -0.174 177.241 177.584 -0.282 0.000 1.458 170 A CA 0.842 52.786 52.037 -0.154 0.000 0.776 170 A CB -2.758 16.122 19.000 -0.199 0.000 1.028 170 A HN 0.596 nan 8.150 nan 0.000 0.547 171 F N -0.726 119.136 119.950 -0.147 0.000 2.397 171 F HA 0.502 5.078 4.527 0.081 0.000 0.331 171 F C 1.049 176.773 175.800 -0.127 0.000 1.090 171 F CA -0.037 57.865 58.000 -0.163 0.000 1.065 171 F CB 1.312 40.210 39.000 -0.170 0.000 1.184 171 F HN 0.345 nan 8.300 nan 0.000 0.499 172 Q N 3.812 123.710 119.800 0.162 0.000 2.673 172 Q HA 0.221 4.615 4.340 0.090 0.000 0.224 172 Q C -1.128 174.997 176.000 0.209 0.000 1.226 172 Q CA -0.482 55.380 55.803 0.098 0.000 1.019 172 Q CB -0.190 28.604 28.738 0.094 0.000 1.312 172 Q HN 0.695 nan 8.270 nan 0.000 0.566 173 F N 2.855 122.775 119.950 -0.051 0.000 2.659 173 F HA -0.160 4.413 4.527 0.076 0.000 0.368 173 F C -2.322 173.471 175.800 -0.012 0.000 1.083 173 F CA -0.442 57.533 58.000 -0.042 0.000 1.195 173 F CB -0.209 38.774 39.000 -0.028 0.000 1.616 173 F HN 0.435 nan 8.300 nan 0.000 0.801 174 P HA 0.084 nan 4.420 nan 0.000 0.267 174 P C -0.297 176.883 177.300 -0.199 0.000 1.205 174 P CA 0.279 63.230 63.100 -0.248 0.000 0.765 174 P CB 1.467 32.904 31.700 -0.438 0.000 0.828 175 N N 2.087 120.755 118.700 -0.052 0.000 2.683 175 N HA 0.161 4.955 4.740 0.090 0.000 0.135 175 N C 0.623 176.141 175.510 0.014 0.000 1.546 175 N CA 0.140 53.215 53.050 0.041 0.000 1.140 175 N CB -0.226 38.397 38.487 0.226 0.000 1.077 175 N HN 0.405 nan 8.380 nan 0.000 0.390 176 G N 0.966 109.792 108.800 0.042 0.000 2.594 176 G HA2 0.436 4.450 3.960 0.090 0.000 0.243 176 G HA3 0.436 4.450 3.960 0.090 0.000 0.243 176 G C -0.469 174.413 174.900 -0.031 0.000 1.229 176 G CA -0.032 45.080 45.100 0.020 0.000 0.843 176 G HN 0.471 nan 8.290 nan 0.000 0.578 177 I N -0.088 120.462 120.570 -0.032 0.000 2.787 177 I HA 0.653 4.877 4.170 0.090 0.000 0.294 177 I C -0.672 175.411 176.117 -0.056 0.000 1.365 177 I CA -0.757 60.505 61.300 -0.063 0.000 1.029 177 I CB 1.985 39.963 38.000 -0.036 0.000 1.313 177 I HN 0.851 nan 8.210 nan 0.000 0.431 178 A N 5.702 128.455 122.820 -0.113 0.000 2.587 178 A HA 0.840 5.213 4.320 0.090 0.000 0.293 178 A C -1.998 175.548 177.584 -0.064 0.000 1.087 178 A CA -0.536 51.461 52.037 -0.065 0.000 0.692 178 A CB 2.012 20.866 19.000 -0.244 0.000 1.291 178 A HN 0.416 nan 8.150 nan 0.000 0.407 179 V N 1.317 121.244 119.914 0.023 0.000 2.540 179 V HA 0.573 4.747 4.120 0.090 0.000 0.302 179 V C 0.177 176.074 176.094 -0.328 0.000 1.035 179 V CA -0.641 61.508 62.300 -0.252 0.000 0.873 179 V CB 1.686 33.283 31.823 -0.377 0.000 0.992 179 V HN 0.910 nan 8.190 nan 0.000 0.428 180 R N 3.539 123.669 120.500 -0.615 0.000 2.312 180 R HA 0.475 4.869 4.340 0.090 0.000 0.311 180 R C -0.922 174.890 176.300 -0.813 0.000 1.004 180 R CA -0.498 55.075 56.100 -0.878 0.000 0.902 180 R CB 0.699 30.447 30.300 -0.921 0.000 1.073 180 R HN 0.814 nan 8.270 nan 0.000 0.457 181 H N 3.763 122.639 119.070 -0.323 0.000 2.621 181 H HA 0.288 4.899 4.556 0.091 0.000 0.360 181 H C 0.260 175.705 175.328 0.195 0.000 1.163 181 H CA -0.814 55.210 56.048 -0.040 0.000 1.194 181 H CB 1.687 31.300 29.762 -0.248 0.000 1.649 181 H HN 0.341 nan 8.280 nan 0.000 0.532 182 M N 1.285 121.057 119.600 0.287 0.000 2.202 182 M HA -0.009 4.525 4.480 0.090 0.000 0.316 182 M C 1.260 177.618 176.300 0.097 0.000 1.138 182 M CA -0.244 55.078 55.300 0.036 0.000 1.151 182 M CB 0.220 32.752 32.600 -0.112 0.000 1.422 182 M HN 0.545 nan 8.290 nan 0.000 0.471 183 N N 1.584 120.310 118.700 0.044 0.000 2.272 183 N HA -0.168 4.626 4.740 0.090 0.000 0.185 183 N C 0.754 176.310 175.510 0.077 0.000 1.014 183 N CA 1.223 54.311 53.050 0.063 0.000 0.870 183 N CB -0.304 38.204 38.487 0.036 0.000 0.975 183 N HN 0.569 nan 8.380 nan 0.000 0.433 184 D N -1.397 119.041 120.400 0.064 0.000 2.349 184 D HA 0.101 4.795 4.640 0.090 0.000 0.224 184 D C 1.195 177.558 176.300 0.105 0.000 1.029 184 D CA 0.661 54.701 54.000 0.067 0.000 0.879 184 D CB -0.341 40.482 40.800 0.037 0.000 0.906 184 D HN 0.228 nan 8.370 nan 0.000 0.528 185 G N 0.585 109.490 108.800 0.175 0.000 2.176 185 G HA2 -0.306 3.708 3.960 0.090 0.000 0.232 185 G HA3 -0.306 3.708 3.960 0.090 0.000 0.232 185 G C 0.281 175.376 174.900 0.325 0.000 0.986 185 G CA -0.032 45.241 45.100 0.289 0.000 0.643 185 G HN 0.584 nan 8.290 nan 0.000 0.522 186 R N 1.403 122.045 120.500 0.235 0.000 2.347 186 R HA 0.440 4.834 4.340 0.090 0.000 0.304 186 R C -2.483 173.993 176.300 0.293 0.000 1.072 186 R CA -1.477 54.758 56.100 0.224 0.000 0.980 186 R CB 0.545 30.912 30.300 0.112 0.000 0.986 186 R HN 0.068 nan 8.270 nan 0.000 0.448 187 P HA 0.037 nan 4.420 nan 0.000 0.276 187 P C -1.143 176.176 177.300 0.032 0.000 1.243 187 P CA 0.202 63.291 63.100 -0.018 0.000 0.768 187 P CB 0.293 32.006 31.700 0.023 0.000 0.856 188 Y N 1.548 121.692 120.300 -0.259 0.000 2.476 188 Y HA 0.431 5.037 4.550 0.092 0.000 0.261 188 Y C -0.129 175.646 175.900 -0.209 0.000 1.077 188 Y CA -0.216 57.777 58.100 -0.179 0.000 1.240 188 Y CB 0.375 38.772 38.460 -0.107 0.000 1.317 188 Y HN 0.268 nan 8.280 nan 0.000 0.540 189 Q N 1.475 120.834 119.800 -0.736 0.000 2.309 189 Q HA 0.514 4.908 4.340 0.090 0.000 0.273 189 Q C -2.445 173.204 176.000 -0.584 0.000 1.040 189 Q CA -1.042 54.386 55.803 -0.626 0.000 0.834 189 Q CB 2.675 30.960 28.738 -0.755 0.000 1.345 189 Q HN 0.379 nan 8.270 nan 0.000 0.414 190 L N 4.667 125.607 121.223 -0.473 0.000 2.317 190 L HA 0.642 5.036 4.340 0.090 0.000 0.281 190 L C -1.497 175.197 176.870 -0.294 0.000 1.024 190 L CA -0.280 54.277 54.840 -0.471 0.000 0.810 190 L CB 1.550 43.236 42.059 -0.621 0.000 1.240 190 L HN 0.692 nan 8.230 nan 0.000 0.427 191 I N 5.241 125.625 120.570 -0.310 0.000 2.433 191 I HA 0.518 4.742 4.170 0.090 0.000 0.292 191 I C -1.057 174.950 176.117 -0.184 0.000 1.001 191 I CA -0.805 60.299 61.300 -0.326 0.000 1.119 191 I CB 2.017 39.674 38.000 -0.571 0.000 1.289 191 I HN 0.250 nan 8.210 nan 0.000 0.438 192 V N 5.239 125.113 119.914 -0.067 0.000 2.577 192 V HA 0.579 4.752 4.120 0.090 0.000 0.303 192 V C 0.106 176.212 176.094 0.020 0.000 1.042 192 V CA -0.676 61.588 62.300 -0.060 0.000 0.872 192 V CB 1.806 33.557 31.823 -0.121 0.000 0.998 192 V HN 0.816 nan 8.190 nan 0.000 0.423 193 A N 3.465 126.279 122.820 -0.010 0.000 2.331 193 A HA 0.652 5.026 4.320 0.090 0.000 0.283 193 A C -0.002 177.650 177.584 0.114 0.000 1.142 193 A CA -0.274 51.805 52.037 0.070 0.000 0.812 193 A CB 0.455 19.490 19.000 0.058 0.000 1.074 193 A HN 0.880 nan 8.150 nan 0.000 0.497 194 E N 2.556 122.904 120.200 0.246 0.000 2.255 194 E HA 0.269 4.673 4.350 0.090 0.000 0.245 194 E C 0.393 177.140 176.600 0.246 0.000 0.909 194 E CA -0.332 56.250 56.400 0.304 0.000 0.747 194 E CB 0.595 30.631 29.700 0.560 0.000 1.215 194 E HN 0.755 nan 8.360 nan 0.000 0.424 195 T N 4.467 119.159 114.554 0.231 0.000 2.516 195 T HA -0.138 4.265 4.350 0.090 0.000 0.261 195 T C -0.981 173.773 174.700 0.089 0.000 1.130 195 T CA 1.669 63.863 62.100 0.157 0.000 1.193 195 T CB -0.991 67.959 68.868 0.135 0.000 0.864 195 T HN 0.534 nan 8.240 nan 0.000 0.410 196 P HA -0.104 nan 4.420 nan 0.000 0.219 196 P C 1.492 178.817 177.300 0.041 0.000 1.146 196 P CA 1.663 64.775 63.100 0.020 0.000 0.808 196 P CB -0.534 31.173 31.700 0.012 0.000 0.779 197 T N -4.328 110.287 114.554 0.103 0.000 3.148 197 T HA 0.085 4.489 4.350 0.090 0.000 0.253 197 T C 0.891 175.645 174.700 0.090 0.000 1.134 197 T CA -0.049 62.118 62.100 0.113 0.000 1.051 197 T CB -0.685 68.300 68.868 0.196 0.000 0.959 197 T HN -0.067 nan 8.240 nan 0.000 0.525 198 K N 0.423 120.867 120.400 0.074 0.000 3.129 198 K HA -0.126 4.248 4.320 0.090 0.000 0.273 198 K C -0.535 176.104 176.600 0.065 0.000 1.123 198 K CA 0.865 57.192 56.287 0.066 0.000 0.800 198 K CB -1.906 30.619 32.500 0.042 0.000 1.238 198 K HN 0.610 nan 8.250 nan 0.000 0.492 199 K N 0.136 120.561 120.400 0.043 0.000 2.328 199 K HA 0.631 5.005 4.320 0.090 0.000 0.246 199 K C 0.053 176.597 176.600 -0.094 0.000 0.955 199 K CA -0.870 55.337 56.287 -0.135 0.000 0.817 199 K CB 1.722 34.043 32.500 -0.298 0.000 1.208 199 K HN -0.056 nan 8.250 nan 0.000 0.432 200 L N 1.985 123.061 121.223 -0.244 0.000 2.333 200 L HA 0.481 4.875 4.340 0.090 0.000 0.280 200 L C -1.225 175.545 176.870 -0.167 0.000 1.004 200 L CA -0.783 53.999 54.840 -0.098 0.000 0.820 200 L CB 0.954 42.960 42.059 -0.089 0.000 1.247 200 L HN 0.508 nan 8.230 nan 0.000 0.416 201 W N 1.721 123.009 121.300 -0.020 0.000 2.570 201 W HA 0.605 5.271 4.660 0.011 0.000 0.337 201 W C 0.193 176.631 176.519 -0.136 0.000 1.067 201 W CA -0.302 57.019 57.345 -0.040 0.000 1.229 201 W CB 2.053 31.548 29.460 0.058 0.000 1.355 201 W HN 0.447 nan 8.180 nan 0.000 0.555 202 S N 1.116 116.838 115.700 0.037 0.000 2.570 202 S HA 0.808 5.332 4.470 0.090 0.000 0.286 202 S C -1.513 172.995 174.600 -0.153 0.000 1.099 202 S CA -0.820 57.316 58.200 -0.107 0.000 0.913 202 S CB 1.599 64.659 63.200 -0.233 0.000 1.085 202 S HN 0.442 nan 8.310 nan 0.000 0.480 203 Y N -0.549 119.683 120.300 -0.114 0.000 2.588 203 Y HA 0.479 5.084 4.550 0.092 0.000 0.343 203 Y C -0.742 175.064 175.900 -0.157 0.000 1.065 203 Y CA -1.193 56.855 58.100 -0.087 0.000 1.038 203 Y CB 1.536 39.936 38.460 -0.100 0.000 1.297 203 Y HN 0.567 nan 8.280 nan 0.000 0.467 204 D N 2.051 122.501 120.400 0.085 0.000 2.249 204 D HA 0.344 5.038 4.640 0.090 0.000 0.246 204 D C -0.556 175.725 176.300 -0.032 0.000 1.114 204 D CA -0.024 53.982 54.000 0.010 0.000 0.854 204 D CB 1.657 42.492 40.800 0.057 0.000 1.132 204 D HN 0.374 nan 8.370 nan 0.000 0.461 205 I N 3.295 123.799 120.570 -0.111 0.000 2.301 205 I HA 0.029 4.252 4.170 0.090 0.000 0.292 205 I C 1.548 177.667 176.117 0.003 0.000 1.046 205 I CA -0.339 60.884 61.300 -0.128 0.000 1.282 205 I CB 0.864 38.700 38.000 -0.274 0.000 1.409 205 I HN -0.001 nan 8.210 nan 0.000 0.484 206 K N 4.395 124.820 120.400 0.041 0.000 2.361 206 K HA 0.329 4.703 4.320 0.090 0.000 0.196 206 K C 0.675 177.318 176.600 0.071 0.000 1.039 206 K CA 0.070 56.392 56.287 0.057 0.000 1.001 206 K CB 0.645 33.177 32.500 0.054 0.000 0.795 206 K HN 0.853 nan 8.250 nan 0.000 0.495 207 G N 0.827 109.689 108.800 0.103 0.000 2.322 207 G HA2 0.188 4.202 3.960 0.090 0.000 0.295 207 G HA3 0.188 4.202 3.960 0.090 0.000 0.295 207 G C -3.172 171.829 174.900 0.169 0.000 1.369 207 G CA -1.031 44.136 45.100 0.111 0.000 0.821 207 G HN -0.297 nan 8.290 nan 0.000 0.536 208 P HA 0.350 nan 4.420 nan 0.000 0.260 208 P C 0.688 177.986 177.300 -0.003 0.000 1.185 208 P CA 1.821 64.947 63.100 0.042 0.000 0.763 208 P CB 1.046 32.722 31.700 -0.039 0.000 0.776 209 A N 2.652 125.418 122.820 -0.089 0.000 2.847 209 A HA -0.209 4.165 4.320 0.090 0.000 0.263 209 A C 0.239 177.888 177.584 0.108 0.000 1.391 209 A CA 1.103 53.074 52.037 -0.110 0.000 0.866 209 A CB -1.914 16.980 19.000 -0.176 0.000 1.057 209 A HN 0.443 nan 8.150 nan 0.000 0.673 210 K N 0.521 121.059 120.400 0.230 0.000 2.527 210 K HA 0.613 4.986 4.320 0.090 0.000 0.240 210 K C -0.280 176.395 176.600 0.126 0.000 0.989 210 K CA -0.026 56.344 56.287 0.139 0.000 0.985 210 K CB 0.617 33.170 32.500 0.088 0.000 1.221 210 K HN 0.882 nan 8.250 nan 0.000 0.458 211 I N -1.028 119.585 120.570 0.071 0.000 2.569 211 I HA 0.566 4.790 4.170 0.090 0.000 0.296 211 I C -0.329 175.837 176.117 0.082 0.000 1.028 211 I CA -0.725 60.571 61.300 -0.006 0.000 1.082 211 I CB 2.077 39.926 38.000 -0.252 0.000 1.264 211 I HN 0.300 nan 8.210 nan 0.000 0.429 212 E N 2.687 122.973 120.200 0.143 0.000 2.450 212 E HA 0.419 4.822 4.350 0.090 0.000 0.272 212 E C -1.171 175.544 176.600 0.191 0.000 0.967 212 E CA -1.287 55.211 56.400 0.164 0.000 0.818 212 E CB 1.551 31.308 29.700 0.095 0.000 1.401 212 E HN 0.781 nan 8.360 nan 0.000 0.450 213 N N 1.192 119.967 118.700 0.125 0.000 2.696 213 N HA -0.220 4.574 4.740 0.090 0.000 0.256 213 N C -0.853 174.670 175.510 0.022 0.000 1.031 213 N CA 0.417 53.512 53.050 0.075 0.000 0.730 213 N CB -0.892 37.634 38.487 0.066 0.000 0.894 213 N HN 0.304 nan 8.380 nan 0.000 0.544 214 K N 1.678 122.055 120.400 -0.038 0.000 2.484 214 K HA 0.082 4.455 4.320 0.090 0.000 0.280 214 K C -0.049 176.534 176.600 -0.030 0.000 1.013 214 K CA 0.392 56.502 56.287 -0.295 0.000 1.029 214 K CB 0.564 32.894 32.500 -0.283 0.000 0.902 214 K HN 0.319 nan 8.250 nan 0.000 0.481 215 K N 2.737 123.156 120.400 0.032 0.000 2.532 215 K HA 0.204 4.578 4.320 0.090 0.000 0.265 215 K C -1.501 175.071 176.600 -0.048 0.000 0.948 215 K CA -0.856 55.474 56.287 0.071 0.000 0.842 215 K CB 1.851 34.370 32.500 0.033 0.000 1.392 215 K HN 0.315 nan 8.250 nan 0.000 0.436 216 V N 4.557 124.256 119.914 -0.359 0.000 2.352 216 V HA 0.055 4.229 4.120 0.090 0.000 0.253 216 V C 0.470 176.336 176.094 -0.379 0.000 1.083 216 V CA -0.113 61.732 62.300 -0.758 0.000 0.993 216 V CB -0.020 31.338 31.823 -0.774 0.000 1.111 216 V HN 0.861 nan 8.190 nan 0.000 0.490 217 W N 4.868 125.883 121.300 -0.475 0.000 2.494 217 W HA 0.350 5.058 4.660 0.080 0.000 0.286 217 W C 1.053 177.353 176.519 -0.364 0.000 1.218 217 W CA 0.913 58.062 57.345 -0.327 0.000 1.313 217 W CB 0.347 29.657 29.460 -0.250 0.000 1.105 217 W HN 0.569 nan 8.180 nan 0.000 0.561 218 G N -0.580 107.992 108.800 -0.381 0.000 2.690 218 G HA2 0.400 4.414 3.960 0.090 0.000 0.293 218 G HA3 0.400 4.414 3.960 0.090 0.000 0.293 218 G C -2.062 172.549 174.900 -0.482 0.000 1.399 218 G CA -0.753 44.026 45.100 -0.535 0.000 0.890 218 G HN 0.066 nan 8.290 nan 0.000 0.485 219 H N 0.660 119.766 119.070 0.061 0.000 2.505 219 H HA 0.393 4.994 4.556 0.074 0.000 0.338 219 H C -0.604 174.861 175.328 0.229 0.000 1.057 219 H CA -0.333 55.761 56.048 0.077 0.000 1.202 219 H CB 2.241 32.007 29.762 0.007 0.000 1.466 219 H HN 0.184 nan 8.280 nan 0.000 0.499 220 I N 5.469 126.197 120.570 0.264 0.000 2.371 220 I HA 0.147 4.371 4.170 0.090 0.000 0.290 220 I C -1.950 174.260 176.117 0.156 0.000 1.028 220 I CA -1.713 59.731 61.300 0.240 0.000 1.345 220 I CB 0.659 38.775 38.000 0.194 0.000 1.407 220 I HN 0.325 nan 8.210 nan 0.000 0.501 221 P HA 0.361 nan 4.420 nan 0.000 0.269 221 P C -0.003 177.393 177.300 0.160 0.000 1.209 221 P CA 0.181 63.324 63.100 0.070 0.000 0.776 221 P CB 0.599 32.289 31.700 -0.017 0.000 0.876 222 G N 1.193 110.066 108.800 0.121 0.000 2.690 222 G HA2 -0.014 3.999 3.960 0.090 0.000 0.686 222 G HA3 -0.014 3.999 3.960 0.090 0.000 0.686 222 G C 0.159 175.079 174.900 0.033 0.000 1.277 222 G CA -0.117 45.113 45.100 0.215 0.000 0.799 222 G HN 0.610 nan 8.290 nan 0.000 0.613 223 T N -2.033 112.544 114.554 0.039 0.000 3.145 223 T HA 0.345 4.749 4.350 0.090 0.000 0.281 223 T C 0.877 175.522 174.700 -0.091 0.000 1.003 223 T CA 0.743 62.803 62.100 -0.067 0.000 0.901 223 T CB -0.205 68.656 68.868 -0.012 0.000 1.112 223 T HN 1.378 nan 8.240 nan 0.000 0.535 224 H N 0.923 119.999 119.070 0.010 0.000 2.822 224 H HA 0.335 4.954 4.556 0.105 0.000 0.373 224 H C -0.390 174.945 175.328 0.012 0.000 1.223 224 H CA -0.180 55.875 56.048 0.011 0.000 1.436 224 H CB 0.550 30.320 29.762 0.014 0.000 1.439 224 H HN 0.048 nan 8.280 nan 0.000 0.618 225 E N 0.684 120.919 120.200 0.058 0.000 2.344 225 E HA 0.336 4.740 4.350 0.090 0.000 0.270 225 E C 0.826 177.460 176.600 0.056 0.000 1.021 225 E CA 0.890 57.291 56.400 0.001 0.000 0.887 225 E CB 1.064 30.778 29.700 0.024 0.000 0.997 225 E HN 0.906 nan 8.360 nan 0.000 0.429 226 G N 1.318 110.100 108.800 -0.030 0.000 2.255 226 G HA2 0.330 4.344 3.960 0.090 0.000 0.216 226 G HA3 0.330 4.344 3.960 0.090 0.000 0.216 226 G C 0.005 174.895 174.900 -0.017 0.000 1.307 226 G CA 0.031 45.151 45.100 0.033 0.000 1.162 226 G HN 0.969 nan 8.290 nan 0.000 0.494 227 G N -1.556 107.314 108.800 0.117 0.000 2.302 227 G HA2 0.584 4.598 3.960 0.090 0.000 0.264 227 G HA3 0.584 4.598 3.960 0.090 0.000 0.264 227 G C 0.215 175.205 174.900 0.150 0.000 1.335 227 G CA 1.046 46.220 45.100 0.124 0.000 0.982 227 G HN 2.450 nan 8.290 nan 0.000 0.473 228 A N 0.113 123.018 122.820 0.142 0.000 2.545 228 A HA 0.482 4.855 4.320 0.090 0.000 0.253 228 A C 0.722 178.383 177.584 0.128 0.000 1.074 228 A CA 1.701 53.820 52.037 0.137 0.000 0.760 228 A CB 0.164 19.238 19.000 0.124 0.000 1.005 228 A HN 0.811 nan 8.150 nan 0.000 0.506 229 D N 2.141 122.611 120.400 0.117 0.000 3.059 229 D HA 0.333 5.026 4.640 0.090 0.000 0.231 229 D C 1.126 177.488 176.300 0.103 0.000 1.331 229 D CA 0.903 54.973 54.000 0.117 0.000 1.288 229 D CB -0.053 40.800 40.800 0.088 0.000 0.922 229 D HN 0.634 nan 8.370 nan 0.000 0.197 230 G N 0.185 109.043 108.800 0.098 0.000 2.537 230 G HA2 0.550 4.564 3.960 0.090 0.000 0.273 230 G HA3 0.550 4.564 3.960 0.090 0.000 0.273 230 G C 0.001 174.948 174.900 0.079 0.000 1.189 230 G CA -0.099 45.060 45.100 0.098 0.000 0.881 230 G HN 0.498 nan 8.290 nan 0.000 0.535 231 M N -0.349 119.286 119.600 0.058 0.000 2.603 231 M HA 0.713 5.246 4.480 0.090 0.000 0.275 231 M C -2.290 174.006 176.300 -0.006 0.000 1.226 231 M CA -0.985 54.315 55.300 0.000 0.000 0.870 231 M CB 2.864 35.412 32.600 -0.087 0.000 1.716 231 M HN 0.366 nan 8.290 nan 0.000 0.482 232 D N 0.596 120.965 120.400 -0.051 0.000 2.648 232 D HA 0.523 5.217 4.640 0.090 0.000 0.244 232 D C -2.013 174.264 176.300 -0.038 0.000 1.244 232 D CA -0.197 53.810 54.000 0.011 0.000 0.772 232 D CB 2.284 43.210 40.800 0.211 0.000 1.379 232 D HN 0.616 nan 8.370 nan 0.000 0.428 233 F N 1.142 121.161 119.950 0.115 0.000 2.397 233 F HA 0.238 4.820 4.527 0.092 0.000 0.331 233 F C 1.086 176.888 175.800 0.003 0.000 1.090 233 F CA -0.645 57.404 58.000 0.083 0.000 1.065 233 F CB 1.165 40.187 39.000 0.036 0.000 1.184 233 F HN 0.157 nan 8.300 nan 0.000 0.499 234 D N 0.458 121.026 120.400 0.281 0.000 2.432 234 D HA 0.076 4.770 4.640 0.090 0.000 0.258 234 D C 0.781 177.119 176.300 0.064 0.000 1.146 234 D CA -0.565 53.459 54.000 0.039 0.000 1.015 234 D CB 0.310 41.368 40.800 0.431 0.000 1.107 234 D HN 0.746 nan 8.370 nan 0.000 0.529 235 E N -0.663 119.533 120.200 -0.007 0.000 2.267 235 E HA -0.231 4.173 4.350 0.090 0.000 0.197 235 E C 0.085 176.727 176.600 0.071 0.000 0.998 235 E CA 1.091 57.505 56.400 0.023 0.000 0.830 235 E CB -0.287 29.413 29.700 0.000 0.000 0.751 235 E HN 0.323 nan 8.360 nan 0.000 0.491 236 D N 0.564 121.037 120.400 0.123 0.000 2.328 236 D HA 0.038 4.732 4.640 0.090 0.000 0.221 236 D C -0.243 176.146 176.300 0.148 0.000 1.072 236 D CA 0.070 54.146 54.000 0.127 0.000 0.850 236 D CB 0.133 41.020 40.800 0.145 0.000 0.922 236 D HN 0.116 nan 8.370 nan 0.000 0.516 237 N N 0.198 118.990 118.700 0.154 0.000 2.829 237 N HA -0.190 4.604 4.740 0.090 0.000 0.250 237 N C -0.860 174.916 175.510 0.443 0.000 1.090 237 N CA 0.359 53.491 53.050 0.136 0.000 0.781 237 N CB -2.128 36.321 38.487 -0.064 0.000 1.124 237 N HN 0.373 nan 8.380 nan 0.000 0.559 238 N N 0.523 119.500 118.700 0.461 0.000 2.514 238 N HA 0.356 5.150 4.740 0.090 0.000 0.277 238 N C -0.085 175.723 175.510 0.497 0.000 1.126 238 N CA -0.422 52.916 53.050 0.479 0.000 0.978 238 N CB 0.953 39.714 38.487 0.457 0.000 1.106 238 N HN 0.145 nan 8.380 nan 0.000 0.461 239 L N 3.384 124.853 121.223 0.410 0.000 2.257 239 L HA 0.402 4.796 4.340 0.090 0.000 0.290 239 L C -1.476 175.478 176.870 0.141 0.000 1.044 239 L CA -0.478 54.401 54.840 0.065 0.000 0.810 239 L CB 0.457 42.437 42.059 -0.131 0.000 1.193 239 L HN 0.407 nan 8.230 nan 0.000 0.425 240 L N 6.296 127.534 121.223 0.025 0.000 2.276 240 L HA 0.565 4.958 4.340 0.090 0.000 0.286 240 L C -0.518 176.378 176.870 0.043 0.000 1.061 240 L CA -0.073 54.766 54.840 -0.002 0.000 0.807 240 L CB 1.611 43.582 42.059 -0.147 0.000 1.177 240 L HN 0.313 nan 8.230 nan 0.000 0.429 241 V N 2.276 122.258 119.914 0.113 0.000 2.531 241 V HA 0.676 4.850 4.120 0.090 0.000 0.301 241 V C 0.162 176.334 176.094 0.130 0.000 1.034 241 V CA -1.128 61.250 62.300 0.129 0.000 0.865 241 V CB 1.668 33.618 31.823 0.211 0.000 0.995 241 V HN 0.818 nan 8.190 nan 0.000 0.424 242 A N 3.386 126.277 122.820 0.118 0.000 2.444 242 A HA 0.298 4.672 4.320 0.090 0.000 0.273 242 A C 0.388 178.047 177.584 0.125 0.000 1.136 242 A CA 0.007 52.117 52.037 0.123 0.000 0.799 242 A CB -0.432 18.641 19.000 0.122 0.000 1.081 242 A HN 0.945 nan 8.150 nan 0.000 0.509 243 N N 3.436 122.212 118.700 0.127 0.000 2.767 243 N HA 0.271 5.064 4.740 0.090 0.000 0.238 243 N C -0.386 175.201 175.510 0.129 0.000 1.083 243 N CA -0.482 52.659 53.050 0.153 0.000 0.964 243 N CB 0.092 38.668 38.487 0.149 0.000 1.252 243 N HN 0.733 nan 8.380 nan 0.000 0.512 244 L N 3.612 124.914 121.223 0.132 0.000 2.559 244 L HA 0.138 4.532 4.340 0.090 0.000 0.274 244 L C 1.293 178.247 176.870 0.139 0.000 1.205 244 L CA 1.189 56.088 54.840 0.099 0.000 0.907 244 L CB 0.224 42.322 42.059 0.064 0.000 1.153 244 L HN 0.816 nan 8.230 nan 0.000 0.490 245 G N 1.996 110.819 108.800 0.039 0.000 2.194 245 G HA2 -0.331 3.682 3.960 0.090 0.000 0.236 245 G HA3 -0.331 3.682 3.960 0.090 0.000 0.236 245 G C 0.811 175.471 174.900 -0.400 0.000 0.987 245 G CA 0.557 45.644 45.100 -0.021 0.000 0.635 245 G HN 0.953 nan 8.290 nan 0.000 0.520 246 S N -0.712 114.713 115.700 -0.459 0.000 2.511 246 S HA 0.452 4.976 4.470 0.090 0.000 0.214 246 S C 1.541 176.095 174.600 -0.077 0.000 0.997 246 S CA 1.274 59.204 58.200 -0.451 0.000 0.908 246 S CB 0.067 63.062 63.200 -0.341 0.000 0.803 246 S HN 1.539 nan 8.310 nan 0.000 0.504 247 S N 0.246 115.878 115.700 -0.113 0.000 3.228 247 S HA -0.150 4.374 4.470 0.090 0.000 0.282 247 S C -0.349 173.993 174.600 -0.429 0.000 1.286 247 S CA 1.277 59.325 58.200 -0.253 0.000 1.066 247 S CB -1.912 61.111 63.200 -0.295 0.000 1.277 247 S HN 0.931 nan 8.310 nan 0.000 0.661 248 H N -1.168 117.779 119.070 -0.206 0.000 2.928 248 H HA 0.739 5.349 4.556 0.090 0.000 0.371 248 H C -0.312 174.963 175.328 -0.088 0.000 1.186 248 H CA -0.643 55.300 56.048 -0.175 0.000 1.134 248 H CB 0.867 30.543 29.762 -0.144 0.000 1.824 248 H HN 0.191 nan 8.280 nan 0.000 0.554 249 I N 2.350 122.961 120.570 0.068 0.000 2.382 249 I HA 0.181 4.405 4.170 0.090 0.000 0.286 249 I C -0.434 175.704 176.117 0.035 0.000 1.002 249 I CA -0.792 60.545 61.300 0.062 0.000 1.135 249 I CB 1.177 39.213 38.000 0.060 0.000 1.288 249 I HN 0.400 nan 8.210 nan 0.000 0.448 250 E N 5.938 126.163 120.200 0.043 0.000 2.366 250 E HA 0.307 4.711 4.350 0.090 0.000 0.266 250 E C -0.642 175.937 176.600 -0.035 0.000 1.051 250 E CA -0.423 55.950 56.400 -0.045 0.000 0.884 250 E CB 2.119 31.786 29.700 -0.055 0.000 1.006 250 E HN 0.194 nan 8.360 nan 0.000 0.417 251 V N 3.924 123.761 119.914 -0.129 0.000 2.350 251 V HA 0.296 4.470 4.120 0.090 0.000 0.285 251 V C -0.543 175.520 176.094 -0.052 0.000 1.014 251 V CA -0.614 61.677 62.300 -0.016 0.000 0.831 251 V CB 0.021 31.877 31.823 0.054 0.000 1.000 251 V HN 0.452 nan 8.190 nan 0.000 0.433 252 F N 2.317 122.344 119.950 0.128 0.000 2.399 252 F HA 0.716 5.296 4.527 0.088 0.000 0.334 252 F C 1.214 177.140 175.800 0.210 0.000 1.097 252 F CA -0.132 57.950 58.000 0.136 0.000 1.076 252 F CB 1.527 40.640 39.000 0.189 0.000 1.162 252 F HN 0.574 nan 8.300 nan 0.000 0.495 253 G N 2.246 111.239 108.800 0.322 0.000 2.616 253 G HA2 0.266 4.280 3.960 0.090 0.000 0.268 253 G HA3 0.266 4.280 3.960 0.090 0.000 0.268 253 G C -1.983 173.139 174.900 0.369 0.000 1.213 253 G CA -1.219 44.051 45.100 0.284 0.000 0.926 253 G HN 0.438 nan 8.290 nan 0.000 0.523 254 P HA -0.089 nan 4.420 nan 0.000 0.217 254 P C 0.855 178.406 177.300 0.418 0.000 1.148 254 P CA 1.251 64.570 63.100 0.365 0.000 0.834 254 P CB 0.260 32.103 31.700 0.238 0.000 0.783 255 D N -2.127 118.420 120.400 0.246 0.000 2.349 255 D HA 0.157 4.851 4.640 0.090 0.000 0.214 255 D C 1.478 177.609 176.300 -0.281 0.000 1.063 255 D CA 0.931 55.005 54.000 0.123 0.000 0.847 255 D CB 0.211 41.043 40.800 0.054 0.000 0.933 255 D HN 0.109 nan 8.370 nan 0.000 0.513 256 G N 0.805 109.278 108.800 -0.545 0.000 2.512 256 G HA2 -0.029 3.985 3.960 0.090 0.000 0.254 256 G HA3 -0.029 3.985 3.960 0.090 0.000 0.254 256 G C 0.749 175.298 174.900 -0.586 0.000 1.199 256 G CA 0.089 44.275 45.100 -1.524 0.000 0.941 256 G HN 0.921 nan 8.290 nan 0.000 0.569 257 G N -1.768 106.681 108.800 -0.585 0.000 2.588 257 G HA2 0.055 4.069 3.960 0.090 0.000 0.273 257 G HA3 0.055 4.069 3.960 0.090 0.000 0.273 257 G C 0.145 175.128 174.900 0.138 0.000 1.211 257 G CA 1.197 46.210 45.100 -0.144 0.000 0.958 257 G HN 1.618 nan 8.290 nan 0.000 0.543 258 Q N 1.684 121.529 119.800 0.075 0.000 2.226 258 Q HA 0.558 4.952 4.340 0.090 0.000 0.256 258 Q C -2.363 173.491 176.000 -0.244 0.000 0.962 258 Q CA -1.634 54.177 55.803 0.012 0.000 0.887 258 Q CB 1.226 29.936 28.738 -0.048 0.000 1.282 258 Q HN 0.347 nan 8.270 nan 0.000 0.449 259 P HA 0.001 nan 4.420 nan 0.000 0.268 259 P C 0.205 177.298 177.300 -0.344 0.000 1.205 259 P CA 0.149 62.717 63.100 -0.886 0.000 0.771 259 P CB 0.456 31.643 31.700 -0.856 0.000 0.858 260 K N 2.758 123.035 120.400 -0.206 0.000 2.426 260 K HA 0.231 4.605 4.320 0.090 0.000 0.193 260 K C 0.485 177.063 176.600 -0.036 0.000 1.028 260 K CA 0.413 56.656 56.287 -0.073 0.000 1.047 260 K CB 0.254 32.757 32.500 0.005 0.000 0.821 260 K HN 0.419 nan 8.250 nan 0.000 0.513 261 M N 0.520 120.086 119.600 -0.055 0.000 2.605 261 M HA 0.314 4.848 4.480 0.090 0.000 0.281 261 M C -2.045 174.240 176.300 -0.025 0.000 1.166 261 M CA -0.596 54.708 55.300 0.007 0.000 0.875 261 M CB 1.975 34.651 32.600 0.126 0.000 1.732 261 M HN -0.044 nan 8.290 nan 0.000 0.504 262 R N 3.063 123.564 120.500 0.001 0.000 2.740 262 R HA 0.756 5.150 4.340 0.090 0.000 0.282 262 R C -1.306 175.054 176.300 0.100 0.000 0.969 262 R CA -0.846 55.263 56.100 0.014 0.000 0.918 262 R CB 2.244 32.508 30.300 -0.060 0.000 1.175 262 R HN 0.652 nan 8.270 nan 0.000 0.464 263 I N 2.310 122.930 120.570 0.083 0.000 2.354 263 I HA 0.287 4.511 4.170 0.090 0.000 0.286 263 I C -0.015 176.015 176.117 -0.145 0.000 1.007 263 I CA -0.924 60.368 61.300 -0.014 0.000 1.167 263 I CB 1.445 39.383 38.000 -0.103 0.000 1.320 263 I HN 0.256 nan 8.210 nan 0.000 0.458 264 R N 5.446 125.791 120.500 -0.258 0.000 2.347 264 R HA 0.327 4.721 4.340 0.090 0.000 0.304 264 R C -1.206 174.634 176.300 -0.768 0.000 1.072 264 R CA 0.038 55.748 56.100 -0.651 0.000 0.980 264 R CB 0.215 30.220 30.300 -0.493 0.000 0.986 264 R HN 0.632 nan 8.270 nan 0.000 0.448 265 C N 6.906 125.566 119.300 -1.065 0.000 2.365 265 C HA 0.483 4.997 4.460 0.090 0.000 0.349 265 C C -1.493 172.540 174.990 -1.596 0.000 1.191 265 C CA -1.221 56.743 59.018 -1.757 0.000 2.114 265 C CB 1.968 28.597 27.740 -1.851 0.000 2.367 265 C HN 0.755 nan 8.230 nan 0.000 0.530 266 P HA 0.185 nan 4.420 nan 0.000 0.243 266 P C -0.808 176.051 177.300 -0.735 0.000 1.668 266 P CA 0.439 62.918 63.100 -1.035 0.000 0.898 266 P CB -0.433 30.738 31.700 -0.882 0.000 1.637 267 F N -3.604 116.036 119.950 -0.516 0.000 2.741 267 F HA 0.455 5.035 4.527 0.088 0.000 0.311 267 F C 1.030 176.672 175.800 -0.263 0.000 1.149 267 F CA -1.127 56.685 58.000 -0.313 0.000 0.930 267 F CB 0.835 39.681 39.000 -0.256 0.000 1.312 267 F HN -0.277 nan 8.300 nan 0.000 0.450 268 E N 0.197 120.460 120.200 0.105 0.000 2.340 268 E HA 0.128 4.532 4.350 0.090 0.000 0.194 268 E C -0.062 176.585 176.600 0.078 0.000 0.996 268 E CA 0.441 56.854 56.400 0.022 0.000 0.869 268 E CB 0.280 29.986 29.700 0.010 0.000 0.835 268 E HN 0.609 nan 8.360 nan 0.000 0.493 269 K N 2.531 123.037 120.400 0.176 0.000 2.847 269 K HA 0.273 4.647 4.320 0.090 0.000 0.213 269 K C -2.558 174.094 176.600 0.087 0.000 1.174 269 K CA -1.815 54.536 56.287 0.107 0.000 1.095 269 K CB 1.405 33.952 32.500 0.079 0.000 1.581 269 K HN 0.114 nan 8.250 nan 0.000 0.514 270 P HA -0.041 nan 4.420 nan 0.000 0.268 270 P C 0.142 177.459 177.300 0.027 0.000 1.204 270 P CA 0.342 63.581 63.100 0.233 0.000 0.768 270 P CB 1.986 33.860 31.700 0.291 0.000 0.842 271 S N 2.695 118.361 115.700 -0.056 0.000 2.811 271 S HA 0.125 4.649 4.470 0.090 0.000 0.237 271 S C 0.555 175.165 174.600 0.017 0.000 1.038 271 S CA 0.296 58.403 58.200 -0.156 0.000 0.881 271 S CB -0.088 62.788 63.200 -0.541 0.000 0.815 271 S HN 0.631 nan 8.310 nan 0.000 0.582 272 N N -0.981 117.769 118.700 0.085 0.000 2.647 272 N HA 0.613 5.407 4.740 0.090 0.000 0.266 272 N C -1.955 173.679 175.510 0.207 0.000 1.373 272 N CA -0.731 52.406 53.050 0.144 0.000 0.807 272 N CB 1.644 40.218 38.487 0.146 0.000 1.513 272 N HN 0.267 nan 8.380 nan 0.000 0.505 273 L N -1.231 120.128 121.223 0.227 0.000 2.491 273 L HA 0.742 5.136 4.340 0.090 0.000 0.254 273 L C -1.284 175.795 176.870 0.348 0.000 1.048 273 L CA -0.743 54.248 54.840 0.253 0.000 0.855 273 L CB 1.761 43.908 42.059 0.147 0.000 1.466 273 L HN 0.692 nan 8.230 nan 0.000 0.409 274 H N -0.821 118.381 119.070 0.221 0.000 3.140 274 H HA 0.641 5.250 4.556 0.089 0.000 0.336 274 H C -1.817 173.712 175.328 0.335 0.000 1.142 274 H CA -0.390 55.860 56.048 0.336 0.000 1.308 274 H CB 1.209 31.224 29.762 0.422 0.000 1.970 274 H HN 0.553 nan 8.280 nan 0.000 0.521 275 F N 2.526 122.522 119.950 0.076 0.000 2.382 275 F HA 0.262 4.842 4.527 0.089 0.000 0.331 275 F C 0.749 176.654 175.800 0.176 0.000 1.121 275 F CA -0.168 57.904 58.000 0.120 0.000 1.183 275 F CB 0.851 39.862 39.000 0.018 0.000 1.207 275 F HN 0.329 nan 8.300 nan 0.000 0.555 276 K N 4.392 124.933 120.400 0.235 0.000 2.258 276 K HA 0.320 4.694 4.320 0.090 0.000 0.284 276 K C -2.611 173.883 176.600 -0.177 0.000 1.051 276 K CA -1.796 54.268 56.287 -0.372 0.000 0.923 276 K CB 0.770 33.123 32.500 -0.245 0.000 1.046 276 K HN 0.170 nan 8.250 nan 0.000 0.474 277 P HA -0.119 nan 4.420 nan 0.000 0.263 277 P C -0.809 176.450 177.300 -0.070 0.000 1.175 277 P CA 0.623 63.669 63.100 -0.089 0.000 0.761 277 P CB 0.471 32.120 31.700 -0.085 0.000 0.794 278 Q N -1.913 117.872 119.800 -0.024 0.000 2.406 278 Q HA -0.187 4.207 4.340 0.090 0.000 0.236 278 Q C 0.340 176.343 176.000 0.005 0.000 0.799 278 Q CA 1.954 57.749 55.803 -0.014 0.000 1.286 278 Q CB -2.732 25.992 28.738 -0.023 0.000 1.615 278 Q HN 0.755 nan 8.270 nan 0.000 0.621 279 T N -4.405 110.171 114.554 0.037 0.000 2.838 279 T HA 0.626 5.030 4.350 0.090 0.000 0.292 279 T C 0.577 175.382 174.700 0.175 0.000 1.113 279 T CA -0.819 61.323 62.100 0.071 0.000 1.008 279 T CB 1.759 70.654 68.868 0.046 0.000 1.259 279 T HN 0.028 nan 8.240 nan 0.000 0.520 280 K N 0.292 120.787 120.400 0.158 0.000 2.404 280 K HA 0.180 4.554 4.320 0.090 0.000 0.194 280 K C 0.091 176.780 176.600 0.147 0.000 1.023 280 K CA -0.047 56.389 56.287 0.248 0.000 1.094 280 K CB 0.190 32.772 32.500 0.138 0.000 0.841 280 K HN 0.550 nan 8.250 nan 0.000 0.523 281 T N 2.266 116.852 114.554 0.053 0.000 2.779 281 T HA 0.239 4.643 4.350 0.090 0.000 0.296 281 T C 0.176 174.725 174.700 -0.253 0.000 0.938 281 T CA 0.110 62.125 62.100 -0.143 0.000 1.119 281 T CB 0.573 69.400 68.868 -0.068 0.000 0.891 281 T HN 0.060 nan 8.240 nan 0.000 0.526 282 I N 3.945 124.106 120.570 -0.681 0.000 2.355 282 I HA 0.352 4.576 4.170 0.090 0.000 0.288 282 I C -0.405 175.414 176.117 -0.496 0.000 0.999 282 I CA -0.749 60.093 61.300 -0.764 0.000 1.163 282 I CB 0.991 38.203 38.000 -1.314 0.000 1.316 282 I HN 0.525 nan 8.210 nan 0.000 0.454 283 F N 5.726 125.584 119.950 -0.153 0.000 2.427 283 F HA 0.405 4.986 4.527 0.089 0.000 0.352 283 F C 0.246 176.151 175.800 0.175 0.000 1.100 283 F CA -0.439 57.577 58.000 0.026 0.000 1.191 283 F CB 1.289 40.267 39.000 -0.036 0.000 1.128 283 F HN 0.067 nan 8.300 nan 0.000 0.533 284 V N 2.021 122.185 119.914 0.416 0.000 2.588 284 V HA 0.451 4.625 4.120 0.090 0.000 0.304 284 V C -0.258 176.103 176.094 0.445 0.000 1.042 284 V CA -0.912 61.662 62.300 0.456 0.000 0.877 284 V CB 2.106 34.303 31.823 0.624 0.000 0.996 284 V HN 0.812 nan 8.190 nan 0.000 0.425 285 T N 1.269 116.010 114.554 0.311 0.000 2.859 285 T HA 0.858 5.262 4.350 0.090 0.000 0.281 285 T C -0.647 174.092 174.700 0.064 0.000 1.005 285 T CA -0.720 61.507 62.100 0.211 0.000 1.025 285 T CB 1.868 70.848 68.868 0.187 0.000 0.977 285 T HN 0.841 nan 8.240 nan 0.000 0.458 286 E N 0.441 120.624 120.200 -0.029 0.000 2.343 286 E HA 0.414 4.818 4.350 0.090 0.000 0.270 286 E C -0.552 176.085 176.600 0.063 0.000 0.895 286 E CA -1.114 55.165 56.400 -0.202 0.000 0.767 286 E CB 1.098 30.285 29.700 -0.855 0.000 1.248 286 E HN 0.757 nan 8.360 nan 0.000 0.440 287 H N -0.232 118.813 119.070 -0.041 0.000 2.586 287 H HA 0.130 4.739 4.556 0.089 0.000 0.273 287 H C 0.927 176.256 175.328 0.001 0.000 0.997 287 H CA 0.150 56.195 56.048 -0.006 0.000 1.177 287 H CB 0.813 30.587 29.762 0.020 0.000 1.471 287 H HN 0.744 nan 8.280 nan 0.000 0.538 288 E N 1.678 121.941 120.200 0.105 0.000 2.021 288 E HA -0.106 4.298 4.350 0.090 0.000 0.189 288 E C 0.843 177.488 176.600 0.075 0.000 0.980 288 E CA 1.038 57.490 56.400 0.087 0.000 0.803 288 E CB 0.237 29.996 29.700 0.097 0.000 0.766 288 E HN 0.462 nan 8.360 nan 0.000 0.449 289 N N 0.365 119.110 118.700 0.075 0.000 2.236 289 N HA 0.098 4.892 4.740 0.090 0.000 0.196 289 N C -0.707 174.829 175.510 0.043 0.000 1.114 289 N CA 0.039 53.135 53.050 0.075 0.000 0.859 289 N CB 0.584 39.152 38.487 0.134 0.000 0.982 289 N HN 0.094 nan 8.380 nan 0.000 0.493 290 N N 0.397 119.127 118.700 0.049 0.000 2.727 290 N HA -0.182 4.612 4.740 0.090 0.000 0.251 290 N C -1.034 174.486 175.510 0.016 0.000 1.040 290 N CA 0.864 53.937 53.050 0.039 0.000 0.712 290 N CB -0.973 37.513 38.487 -0.002 0.000 0.912 290 N HN 0.403 nan 8.380 nan 0.000 0.545 291 A N -0.902 121.928 122.820 0.018 0.000 2.437 291 A HA 0.869 5.243 4.320 0.090 0.000 0.288 291 A C -0.232 177.348 177.584 -0.006 0.000 1.201 291 A CA -0.486 51.515 52.037 -0.060 0.000 0.795 291 A CB 1.904 20.783 19.000 -0.202 0.000 1.359 291 A HN 0.024 nan 8.150 nan 0.000 0.435 292 V N -0.668 119.193 119.914 -0.089 0.000 2.656 292 V HA 0.603 4.777 4.120 0.090 0.000 0.307 292 V C -1.104 174.980 176.094 -0.016 0.000 1.051 292 V CA -0.303 62.068 62.300 0.119 0.000 0.893 292 V CB 1.272 33.238 31.823 0.239 0.000 0.999 292 V HN 0.932 nan 8.190 nan 0.000 0.426 293 W N 2.388 123.824 121.300 0.228 0.000 3.055 293 W HA 0.828 5.542 4.660 0.090 0.000 0.340 293 W C -0.411 176.134 176.519 0.044 0.000 1.180 293 W CA -0.896 56.588 57.345 0.230 0.000 1.077 293 W CB 1.486 31.255 29.460 0.514 0.000 1.479 293 W HN 0.547 nan 8.180 nan 0.000 0.593 294 K N 0.598 121.092 120.400 0.155 0.000 2.557 294 K HA 0.740 5.114 4.320 0.090 0.000 0.261 294 K C -1.535 174.903 176.600 -0.271 0.000 0.932 294 K CA -0.750 55.308 56.287 -0.382 0.000 0.829 294 K CB 2.169 34.028 32.500 -1.069 0.000 1.358 294 K HN 0.484 nan 8.250 nan 0.000 0.430 295 F N -1.138 118.496 119.950 -0.527 0.000 2.664 295 F HA 0.579 5.160 4.527 0.089 0.000 0.317 295 F C -1.169 174.460 175.800 -0.286 0.000 1.108 295 F CA -1.100 56.594 58.000 -0.510 0.000 0.957 295 F CB 1.542 39.942 39.000 -1.000 0.000 1.365 295 F HN 0.302 nan 8.300 nan 0.000 0.475 296 E N 2.361 122.554 120.200 -0.012 0.000 2.167 296 E HA 0.055 4.459 4.350 0.090 0.000 0.284 296 E C -1.042 175.706 176.600 0.248 0.000 1.016 296 E CA -0.270 56.136 56.400 0.010 0.000 0.817 296 E CB 1.442 31.166 29.700 0.041 0.000 1.080 296 E HN 0.815 nan 8.360 nan 0.000 0.397 297 W N 3.140 124.406 121.300 -0.056 0.000 2.116 297 W HA 0.042 4.758 4.660 0.093 0.000 0.374 297 W C 0.748 177.346 176.519 0.131 0.000 1.445 297 W CA -0.429 56.988 57.345 0.120 0.000 1.582 297 W CB 0.827 30.356 29.460 0.114 0.000 1.263 297 W HN 0.489 nan 8.180 nan 0.000 0.683 298 Q N 0.425 119.624 119.800 -1.000 0.000 2.297 298 Q HA -0.081 4.313 4.340 0.090 0.000 0.204 298 Q C 0.262 176.012 176.000 -0.416 0.000 0.962 298 Q CA 1.120 56.463 55.803 -0.767 0.000 0.879 298 Q CB 0.188 28.304 28.738 -1.037 0.000 0.947 298 Q HN 0.324 nan 8.270 nan 0.000 0.462 299 R N -1.275 119.045 120.500 -0.300 0.000 2.762 299 R HA 0.345 4.739 4.340 0.090 0.000 0.271 299 R C -1.220 175.205 176.300 0.208 0.000 1.038 299 R CA -0.996 55.096 56.100 -0.013 0.000 0.906 299 R CB 0.412 30.696 30.300 -0.027 0.000 1.259 299 R HN -0.228 nan 8.270 nan 0.000 0.457 300 N N -0.494 118.267 118.700 0.101 0.000 2.415 300 N HA 0.239 5.033 4.740 0.090 0.000 0.248 300 N C -0.044 175.319 175.510 -0.244 0.000 1.271 300 N CA 0.706 53.779 53.050 0.039 0.000 0.913 300 N CB 0.672 39.156 38.487 -0.005 0.000 1.129 300 N HN 0.682 nan 8.380 nan 0.000 0.444 301 G N -0.155 108.201 108.800 -0.741 0.000 2.562 301 G HA2 0.253 4.267 3.960 0.090 0.000 0.275 301 G HA3 0.253 4.267 3.960 0.090 0.000 0.275 301 G C -0.099 174.505 174.900 -0.494 0.000 1.196 301 G CA -0.247 43.955 45.100 -1.498 0.000 0.908 301 G HN 0.442 nan 8.290 nan 0.000 0.524 302 K N 0.371 120.588 120.400 -0.304 0.000 2.350 302 K HA 0.154 4.528 4.320 0.090 0.000 0.279 302 K C 0.549 177.168 176.600 0.031 0.000 1.027 302 K CA 0.013 56.284 56.287 -0.027 0.000 0.969 302 K CB 0.408 32.966 32.500 0.098 0.000 0.954 302 K HN 0.344 nan 8.250 nan 0.000 0.474 303 K N 3.555 124.016 120.400 0.102 0.000 2.448 303 K HA -0.018 4.356 4.320 0.090 0.000 0.278 303 K C 0.229 176.988 176.600 0.265 0.000 1.009 303 K CA -0.056 56.305 56.287 0.123 0.000 0.995 303 K CB 0.477 33.009 32.500 0.053 0.000 0.917 303 K HN 0.549 nan 8.250 nan 0.000 0.481 304 Q N 1.509 121.453 119.800 0.241 0.000 2.382 304 Q HA -0.042 4.351 4.340 0.090 0.000 0.229 304 Q C 0.974 177.197 176.000 0.371 0.000 1.006 304 Q CA 0.178 56.197 55.803 0.361 0.000 0.916 304 Q CB 0.338 29.297 28.738 0.367 0.000 1.235 304 Q HN 0.676 nan 8.270 nan 0.000 0.512 305 Y N 1.036 121.530 120.300 0.323 0.000 2.151 305 Y HA -0.313 4.291 4.550 0.091 0.000 0.284 305 Y C 2.347 178.249 175.900 0.003 0.000 1.166 305 Y CA 2.126 60.325 58.100 0.164 0.000 1.163 305 Y CB -0.013 38.523 38.460 0.127 0.000 0.974 305 Y HN 0.772 nan 8.280 nan 0.000 0.511 306 C N 0.149 119.426 119.300 -0.039 0.000 2.422 306 C HA -0.076 4.437 4.460 0.090 0.000 0.286 306 C C 1.814 176.737 174.990 -0.112 0.000 1.412 306 C CA 0.940 59.866 59.018 -0.152 0.000 1.786 306 C CB -1.355 26.418 27.740 0.056 0.000 1.835 306 C HN 0.610 nan 8.230 nan 0.000 0.533 307 E N 1.416 121.584 120.200 -0.053 0.000 2.479 307 E HA 0.049 4.453 4.350 0.090 0.000 0.193 307 E C 0.946 177.463 176.600 -0.139 0.000 1.049 307 E CA 0.513 56.880 56.400 -0.056 0.000 0.870 307 E CB 0.291 29.992 29.700 0.002 0.000 0.944 307 E HN 0.887 nan 8.360 nan 0.000 0.492 308 T N -1.318 113.094 114.554 -0.237 0.000 2.881 308 T HA 0.548 4.951 4.350 0.090 0.000 0.278 308 T C 0.053 174.609 174.700 -0.240 0.000 0.982 308 T CA -0.795 61.130 62.100 -0.291 0.000 0.989 308 T CB 1.197 69.809 68.868 -0.427 0.000 1.058 308 T HN -0.080 nan 8.240 nan 0.000 0.529 309 L N 1.354 122.463 121.223 -0.190 0.000 2.333 309 L HA 0.490 4.884 4.340 0.090 0.000 0.280 309 L C 1.534 178.303 176.870 -0.168 0.000 1.004 309 L CA -1.030 53.728 54.840 -0.137 0.000 0.820 309 L CB 1.858 43.884 42.059 -0.055 0.000 1.247 309 L HN 0.838 nan 8.230 nan 0.000 0.416 310 K N 2.577 122.835 120.400 -0.237 0.000 2.097 310 K HA -0.050 4.324 4.320 0.090 0.000 0.205 310 K C 0.754 177.019 176.600 -0.557 0.000 1.050 310 K CA 1.779 57.797 56.287 -0.450 0.000 0.938 310 K CB 0.115 32.215 32.500 -0.666 0.000 0.718 310 K HN 0.489 nan 8.250 nan 0.000 0.442 311 F N 0.793 120.720 119.950 -0.038 0.000 2.684 311 F HA 0.321 4.902 4.527 0.091 0.000 0.298 311 F C 0.913 176.700 175.800 -0.023 0.000 1.120 311 F CA -0.530 57.454 58.000 -0.027 0.000 1.332 311 F CB 0.369 39.356 39.000 -0.021 0.000 0.986 311 F HN -0.041 nan 8.300 nan 0.000 0.524 312 G N 0.432 109.274 108.800 0.070 0.000 2.594 312 G HA2 0.250 4.264 3.960 0.090 0.000 0.243 312 G HA3 0.250 4.264 3.960 0.090 0.000 0.243 312 G C 1.022 175.950 174.900 0.046 0.000 1.229 312 G CA -0.337 44.798 45.100 0.059 0.000 0.843 312 G HN 0.037 nan 8.290 nan 0.000 0.578 313 I N -0.057 120.558 120.570 0.075 0.000 2.512 313 I HA 0.213 4.437 4.170 0.090 0.000 0.247 313 I C 0.837 176.862 176.117 -0.153 0.000 1.094 313 I CA 0.517 61.811 61.300 -0.010 0.000 1.427 313 I CB -0.960 37.092 38.000 0.087 0.000 1.149 313 I HN 0.238 nan 8.210 nan 0.000 0.438 314 F N 0.000 119.946 119.950 -0.007 0.000 2.286 314 F HA 0.000 4.581 4.527 0.090 0.000 0.279 314 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 314 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574