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 2iaw_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 FPDGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF 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 0.000 176.088 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 3 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 4 P HA 0.186 nan 4.420 nan 0.000 0.266 4 P C -0.849 176.453 177.300 0.002 0.000 1.195 4 P CA -0.032 63.063 63.100 -0.008 0.000 0.768 4 P CB 1.014 32.718 31.700 0.006 0.000 0.838 5 V N 4.229 124.150 119.914 0.012 0.000 2.540 5 V HA 0.452 4.627 4.120 0.093 0.000 0.302 5 V C 0.561 176.679 176.094 0.041 0.000 1.035 5 V CA -0.764 61.557 62.300 0.036 0.000 0.873 5 V CB 1.651 33.499 31.823 0.042 0.000 0.992 5 V HN 0.512 nan 8.190 nan 0.000 0.428 6 I N 0.774 121.382 120.570 0.064 0.000 2.750 6 I HA 0.750 4.975 4.170 0.093 0.000 0.308 6 I C -0.399 175.728 176.117 0.016 0.000 1.016 6 I CA -0.553 60.779 61.300 0.054 0.000 1.098 6 I CB 2.288 40.349 38.000 0.102 0.000 1.279 6 I HN 0.609 nan 8.210 nan 0.000 0.454 7 E N 3.633 123.834 120.200 0.002 0.000 3.386 7 E HA 0.339 4.744 4.350 0.093 0.000 0.236 7 E C -2.481 174.124 176.600 0.009 0.000 1.227 7 E CA -1.557 54.824 56.400 -0.032 0.000 0.970 7 E CB 0.670 30.335 29.700 -0.058 0.000 1.343 7 E HN 0.558 nan 8.360 nan 0.000 0.397 8 P HA 0.057 nan 4.420 nan 0.000 0.272 8 P C -0.338 177.023 177.300 0.102 0.000 1.230 8 P CA -0.737 62.394 63.100 0.051 0.000 0.788 8 P CB 0.795 32.519 31.700 0.040 0.000 0.949 9 L N 1.998 123.278 121.223 0.094 0.000 2.418 9 L HA 0.252 4.648 4.340 0.093 0.000 0.274 9 L C -0.774 176.197 176.870 0.169 0.000 1.135 9 L CA 0.204 55.129 54.840 0.141 0.000 0.870 9 L CB -0.958 41.161 42.059 0.099 0.000 1.154 9 L HN 0.082 nan 8.230 nan 0.000 0.462 10 F N 3.334 123.311 119.950 0.045 0.000 2.408 10 F HA 0.454 5.037 4.527 0.092 0.000 0.344 10 F C 0.743 176.741 175.800 0.331 0.000 1.112 10 F CA -0.311 57.789 58.000 0.166 0.000 1.096 10 F CB 1.516 40.495 39.000 -0.035 0.000 1.129 10 F HN 0.396 nan 8.300 nan 0.000 0.486 11 T N 3.593 118.427 114.554 0.467 0.000 2.797 11 T HA 0.257 4.662 4.350 0.093 0.000 0.279 11 T C -0.342 174.563 174.700 0.341 0.000 0.991 11 T CA -0.856 61.452 62.100 0.347 0.000 0.979 11 T CB 1.217 70.166 68.868 0.136 0.000 0.943 11 T HN 0.320 nan 8.240 nan 0.000 0.444 12 K N 2.431 122.905 120.400 0.123 0.000 2.382 12 K HA 0.248 4.623 4.320 0.093 0.000 0.275 12 K C 0.330 176.820 176.600 -0.183 0.000 1.009 12 K CA 0.187 56.249 56.287 -0.375 0.000 0.970 12 K CB 0.200 32.392 32.500 -0.515 0.000 0.934 12 K HN 0.313 nan 8.250 nan 0.000 0.479 13 V N 1.710 121.497 119.914 -0.211 0.000 2.854 13 V HA 0.189 4.364 4.120 0.093 0.000 0.236 13 V C 0.534 176.603 176.094 -0.041 0.000 1.157 13 V CA 0.944 63.226 62.300 -0.029 0.000 1.187 13 V CB 0.733 32.632 31.823 0.126 0.000 0.949 13 V HN 0.922 nan 8.190 nan 0.000 0.488 14 T N -0.929 113.562 114.554 -0.104 0.000 2.802 14 T HA 0.493 4.898 4.350 0.093 0.000 0.311 14 T C -1.886 172.732 174.700 -0.137 0.000 1.405 14 T CA -0.460 61.594 62.100 -0.078 0.000 1.016 14 T CB 2.235 71.109 68.868 0.009 0.000 1.352 14 T HN 0.338 nan 8.240 nan 0.000 0.498 15 E N 0.504 120.645 120.200 -0.098 0.000 2.410 15 E HA 0.467 4.872 4.350 0.093 0.000 0.269 15 E C -1.260 175.310 176.600 -0.049 0.000 0.937 15 E CA -0.877 55.466 56.400 -0.096 0.000 0.793 15 E CB 1.251 30.892 29.700 -0.098 0.000 1.314 15 E HN 0.747 nan 8.360 nan 0.000 0.447 16 D N 1.092 121.471 120.400 -0.035 0.000 2.705 16 D HA -0.168 4.527 4.640 0.093 0.000 0.240 16 D C -0.799 175.493 176.300 -0.013 0.000 1.137 16 D CA 0.918 54.907 54.000 -0.018 0.000 0.677 16 D CB -0.982 39.807 40.800 -0.018 0.000 1.049 16 D HN 0.338 nan 8.370 nan 0.000 0.427 17 I N 0.551 121.119 120.570 -0.003 0.000 2.464 17 I HA 0.176 4.402 4.170 0.093 0.000 0.277 17 I C -2.272 173.851 176.117 0.010 0.000 1.040 17 I CA -1.772 59.528 61.300 0.001 0.000 1.153 17 I CB 1.599 39.605 38.000 0.010 0.000 1.274 17 I HN -0.376 nan 8.210 nan 0.000 0.469 18 P HA 0.036 nan 4.420 nan 0.000 0.260 18 P C 0.905 178.174 177.300 -0.053 0.000 1.207 18 P CA 0.741 63.825 63.100 -0.026 0.000 0.780 18 P CB 0.365 32.047 31.700 -0.030 0.000 0.789 19 G N 3.293 112.021 108.800 -0.120 0.000 2.176 19 G HA2 -0.201 3.815 3.960 0.093 0.000 0.252 19 G HA3 -0.201 3.815 3.960 0.093 0.000 0.252 19 G C 0.469 175.382 174.900 0.022 0.000 1.024 19 G CA -0.196 44.719 45.100 -0.308 0.000 0.755 19 G HN 0.823 nan 8.290 nan 0.000 0.507 20 A N -0.702 122.217 122.820 0.165 0.000 2.602 20 A HA 0.378 4.753 4.320 0.093 0.000 0.257 20 A C 0.772 178.542 177.584 0.310 0.000 0.973 20 A CA 1.790 53.953 52.037 0.209 0.000 0.862 20 A CB 0.157 19.273 19.000 0.194 0.000 0.855 20 A HN 0.671 nan 8.150 nan 0.000 0.492 21 E N 0.473 120.782 120.200 0.181 0.000 2.449 21 E HA 0.492 4.897 4.350 0.093 0.000 0.278 21 E C 0.389 177.036 176.600 0.078 0.000 1.059 21 E CA 0.163 56.667 56.400 0.173 0.000 0.854 21 E CB 1.389 31.197 29.700 0.180 0.000 1.465 21 E HN 1.802 nan 8.360 nan 0.000 0.462 22 G N 2.516 111.360 108.800 0.073 0.000 2.395 22 G HA2 -0.189 3.826 3.960 0.093 0.000 0.300 22 G HA3 -0.189 3.826 3.960 0.093 0.000 0.300 22 G C -2.287 172.569 174.900 -0.073 0.000 0.998 22 G CA 0.266 45.372 45.100 0.010 0.000 1.046 22 G HN 0.143 nan 8.290 nan 0.000 0.513 23 P HA 0.471 nan 4.420 nan 0.000 0.271 23 P C -0.080 177.020 177.300 -0.332 0.000 1.216 23 P CA 0.016 63.039 63.100 -0.128 0.000 0.771 23 P CB 2.148 34.011 31.700 0.272 0.000 0.864 24 V N 4.352 123.971 119.914 -0.491 0.000 3.077 24 V HA 0.505 4.680 4.120 0.093 0.000 0.299 24 V C -1.697 174.275 176.094 -0.203 0.000 1.276 24 V CA -0.749 61.233 62.300 -0.530 0.000 0.993 24 V CB 1.902 33.541 31.823 -0.308 0.000 1.076 24 V HN 0.235 nan 8.190 nan 0.000 0.434 25 F N 4.269 124.350 119.950 0.217 0.000 2.443 25 F HA 0.608 5.190 4.527 0.092 0.000 0.335 25 F C 0.379 176.344 175.800 0.275 0.000 1.104 25 F CA -0.352 57.836 58.000 0.313 0.000 1.013 25 F CB 1.585 40.767 39.000 0.303 0.000 1.136 25 F HN 0.782 nan 8.300 nan 0.000 0.470 26 D N 1.505 122.187 120.400 0.470 0.000 2.511 26 D HA 0.186 4.882 4.640 0.093 0.000 0.276 26 D C 0.434 176.897 176.300 0.272 0.000 1.220 26 D CA -0.483 53.712 54.000 0.325 0.000 1.077 26 D CB 0.619 41.597 40.800 0.297 0.000 1.126 26 D HN 0.443 nan 8.370 nan 0.000 0.583 27 K N -1.189 119.322 120.400 0.185 0.000 2.439 27 K HA 0.048 4.424 4.320 0.093 0.000 0.197 27 K C 0.729 177.403 176.600 0.122 0.000 1.041 27 K CA 0.425 56.791 56.287 0.131 0.000 0.970 27 K CB -0.045 32.503 32.500 0.081 0.000 0.773 27 K HN 0.280 nan 8.250 nan 0.000 0.479 28 N N -0.202 118.589 118.700 0.150 0.000 2.280 28 N HA 0.032 4.827 4.740 0.093 0.000 0.192 28 N C 0.737 176.336 175.510 0.149 0.000 1.109 28 N CA 0.756 53.883 53.050 0.128 0.000 0.855 28 N CB 1.289 39.848 38.487 0.121 0.000 0.974 28 N HN 0.301 nan 8.380 nan 0.000 0.482 29 G N 0.656 109.583 108.800 0.211 0.000 2.159 29 G HA2 -0.233 3.782 3.960 0.093 0.000 0.256 29 G HA3 -0.233 3.782 3.960 0.093 0.000 0.256 29 G C -0.360 174.764 174.900 0.374 0.000 0.977 29 G CA -0.078 45.180 45.100 0.263 0.000 0.652 29 G HN 0.247 nan 8.290 nan 0.000 0.531 30 D N -0.558 120.013 120.400 0.286 0.000 2.339 30 D HA 0.548 5.243 4.640 0.093 0.000 0.245 30 D C -0.094 176.228 176.300 0.036 0.000 1.115 30 D CA 0.035 54.102 54.000 0.112 0.000 0.917 30 D CB 0.832 41.627 40.800 -0.009 0.000 1.192 30 D HN 0.071 nan 8.370 nan 0.000 0.428 31 F N 2.130 121.775 119.950 -0.509 0.000 2.482 31 F HA 0.403 4.985 4.527 0.092 0.000 0.331 31 F C -1.358 173.971 175.800 -0.785 0.000 1.115 31 F CA -0.708 56.828 58.000 -0.774 0.000 0.955 31 F CB 0.627 39.119 39.000 -0.846 0.000 1.136 31 F HN 0.164 nan 8.300 nan 0.000 0.452 32 Y N 5.606 125.269 120.300 -1.061 0.000 2.570 32 Y HA 0.737 5.343 4.550 0.092 0.000 0.345 32 Y C -0.504 174.815 175.900 -0.968 0.000 1.014 32 Y CA -1.148 56.484 58.100 -0.780 0.000 1.063 32 Y CB 1.821 40.032 38.460 -0.416 0.000 1.272 32 Y HN 0.300 nan 8.280 nan 0.000 0.477 33 I N 1.715 122.034 120.570 -0.418 0.000 3.095 33 I HA 0.517 4.743 4.170 0.093 0.000 0.310 33 I C -1.058 174.975 176.117 -0.139 0.000 1.196 33 I CA -1.151 59.968 61.300 -0.301 0.000 0.985 33 I CB 2.306 40.151 38.000 -0.260 0.000 1.250 33 I HN 0.443 nan 8.210 nan 0.000 0.446 34 V N 0.054 119.918 119.914 -0.083 0.000 2.815 34 V HA 0.928 5.104 4.120 0.093 0.000 0.314 34 V C -0.096 175.982 176.094 -0.026 0.000 1.064 34 V CA -0.726 61.539 62.300 -0.058 0.000 0.952 34 V CB 1.634 33.423 31.823 -0.056 0.000 1.020 34 V HN 0.859 nan 8.190 nan 0.000 0.439 35 A N 4.008 126.806 122.820 -0.037 0.000 2.923 35 A HA 0.708 5.083 4.320 0.093 0.000 0.343 35 A C -1.484 176.075 177.584 -0.041 0.000 1.199 35 A CA -1.420 50.600 52.037 -0.027 0.000 0.878 35 A CB 0.445 19.425 19.000 -0.034 0.000 1.104 35 A HN 0.745 nan 8.150 nan 0.000 0.483 36 P HA -0.143 nan 4.420 nan 0.000 0.222 36 P C 0.625 177.891 177.300 -0.056 0.000 1.147 36 P CA 1.221 64.295 63.100 -0.044 0.000 0.790 36 P CB 0.358 32.049 31.700 -0.016 0.000 0.780 37 E N -0.585 119.582 120.200 -0.054 0.000 2.474 37 E HA 0.102 4.508 4.350 0.093 0.000 0.195 37 E C 0.120 176.692 176.600 -0.046 0.000 1.039 37 E CA -0.244 56.124 56.400 -0.053 0.000 0.881 37 E CB 0.272 29.934 29.700 -0.063 0.000 0.970 37 E HN 0.044 nan 8.360 nan 0.000 0.486 38 V N 2.508 122.394 119.914 -0.047 0.000 2.599 38 V HA -0.033 4.143 4.120 0.093 0.000 0.300 38 V C 0.311 176.378 176.094 -0.046 0.000 1.034 38 V CA 0.813 63.087 62.300 -0.043 0.000 1.115 38 V CB 0.465 32.262 31.823 -0.044 0.000 0.934 38 V HN 0.144 nan 8.190 nan 0.000 0.485 39 E N 3.029 123.206 120.200 -0.037 0.000 2.340 39 E HA 0.655 5.061 4.350 0.093 0.000 0.273 39 E C -1.630 174.951 176.600 -0.032 0.000 0.891 39 E CA -0.805 55.573 56.400 -0.037 0.000 0.757 39 E CB 2.809 32.492 29.700 -0.029 0.000 1.231 39 E HN 0.383 nan 8.360 nan 0.000 0.439 40 V N 2.447 122.340 119.914 -0.035 0.000 2.444 40 V HA 0.192 4.368 4.120 0.093 0.000 0.294 40 V C -0.170 175.906 176.094 -0.029 0.000 1.022 40 V CA -0.716 61.566 62.300 -0.031 0.000 0.850 40 V CB 0.973 32.775 31.823 -0.034 0.000 0.992 40 V HN 0.851 nan 8.190 nan 0.000 0.426 41 N N 3.907 122.594 118.700 -0.023 0.000 2.727 41 N HA -0.222 4.574 4.740 0.093 0.000 0.249 41 N C 1.106 176.605 175.510 -0.018 0.000 1.048 41 N CA 0.689 53.727 53.050 -0.020 0.000 0.714 41 N CB -0.736 37.737 38.487 -0.023 0.000 0.959 41 N HN 1.420 nan 8.380 nan 0.000 0.544 42 G N -1.537 107.254 108.800 -0.014 0.000 2.166 42 G HA2 -0.385 3.630 3.960 0.093 0.000 0.260 42 G HA3 -0.385 3.630 3.960 0.093 0.000 0.260 42 G C 0.056 174.948 174.900 -0.013 0.000 0.986 42 G CA 1.147 46.242 45.100 -0.008 0.000 0.683 42 G HN 0.403 nan 8.290 nan 0.000 0.527 43 K N 0.397 120.780 120.400 -0.027 0.000 2.208 43 K HA 0.648 5.024 4.320 0.093 0.000 0.247 43 K C -2.431 174.139 176.600 -0.051 0.000 0.953 43 K CA -2.375 53.889 56.287 -0.037 0.000 0.837 43 K CB 1.334 33.804 32.500 -0.051 0.000 1.131 43 K HN -0.077 nan 8.250 nan 0.000 0.431 44 P HA 0.078 nan 4.420 nan 0.000 0.265 44 P C -0.980 176.275 177.300 -0.075 0.000 1.193 44 P CA 0.009 63.056 63.100 -0.088 0.000 0.765 44 P CB 0.674 32.296 31.700 -0.129 0.000 0.823 45 A N 2.882 125.657 122.820 -0.075 0.000 3.165 45 A HA 0.505 4.881 4.320 0.093 0.000 0.212 45 A C 0.640 178.177 177.584 -0.077 0.000 0.935 45 A CA -0.219 51.775 52.037 -0.071 0.000 1.100 45 A CB -0.344 18.623 19.000 -0.056 0.000 1.260 45 A HN 0.558 nan 8.150 nan 0.000 0.532 46 G N 0.017 108.761 108.800 -0.093 0.000 2.614 46 G HA2 0.450 4.466 3.960 0.093 0.000 0.239 46 G HA3 0.450 4.466 3.960 0.093 0.000 0.239 46 G C -0.164 174.674 174.900 -0.105 0.000 1.240 46 G CA 0.097 45.141 45.100 -0.094 0.000 0.842 46 G HN 0.559 nan 8.290 nan 0.000 0.584 47 E N -0.615 119.531 120.200 -0.090 0.000 2.336 47 E HA 0.510 4.916 4.350 0.093 0.000 0.267 47 E C -0.886 175.660 176.600 -0.089 0.000 0.906 47 E CA -0.695 55.651 56.400 -0.090 0.000 0.781 47 E CB 2.589 32.251 29.700 -0.064 0.000 1.261 47 E HN 0.332 nan 8.360 nan 0.000 0.436 48 I N 2.360 122.877 120.570 -0.088 0.000 2.406 48 I HA 0.315 4.541 4.170 0.093 0.000 0.290 48 I C -1.131 174.969 176.117 -0.028 0.000 0.999 48 I CA -0.586 60.671 61.300 -0.072 0.000 1.124 48 I CB 0.940 38.880 38.000 -0.101 0.000 1.289 48 I HN 0.173 nan 8.210 nan 0.000 0.441 49 L N 6.023 127.233 121.223 -0.021 0.000 2.354 49 L HA 0.591 4.987 4.340 0.093 0.000 0.269 49 L C -0.088 176.762 176.870 -0.034 0.000 1.005 49 L CA -0.490 54.335 54.840 -0.025 0.000 0.819 49 L CB 1.759 43.780 42.059 -0.064 0.000 1.311 49 L HN 0.504 nan 8.230 nan 0.000 0.423 50 R N 2.365 122.813 120.500 -0.087 0.000 2.474 50 R HA 0.662 5.057 4.340 0.093 0.000 0.295 50 R C -1.267 174.887 176.300 -0.243 0.000 0.980 50 R CA -0.611 55.285 56.100 -0.341 0.000 0.934 50 R CB 0.921 31.022 30.300 -0.331 0.000 1.101 50 R HN 0.466 nan 8.270 nan 0.000 0.469 51 I N 3.339 123.751 120.570 -0.265 0.000 2.406 51 I HA 0.158 4.383 4.170 0.093 0.000 0.290 51 I C -0.385 175.713 176.117 -0.031 0.000 0.999 51 I CA -0.808 60.448 61.300 -0.072 0.000 1.124 51 I CB 1.481 39.532 38.000 0.086 0.000 1.289 51 I HN 0.655 nan 8.210 nan 0.000 0.441 52 D N 6.552 126.944 120.400 -0.014 0.000 2.336 52 D HA 0.150 4.846 4.640 0.093 0.000 0.249 52 D C 1.094 177.418 176.300 0.040 0.000 1.213 52 D CA -0.101 53.901 54.000 0.003 0.000 0.870 52 D CB 1.076 41.876 40.800 -0.001 0.000 1.076 52 D HN 0.440 nan 8.370 nan 0.000 0.483 53 L N 3.536 124.795 121.223 0.059 0.000 2.362 53 L HA -0.114 4.282 4.340 0.093 0.000 0.219 53 L C 2.175 179.088 176.870 0.072 0.000 1.134 53 L CA 0.742 55.633 54.840 0.084 0.000 0.807 53 L CB -0.051 42.069 42.059 0.103 0.000 0.927 53 L HN 0.316 nan 8.230 nan 0.000 0.447 54 K N -0.553 119.877 120.400 0.051 0.000 2.186 54 K HA -0.044 4.332 4.320 0.093 0.000 0.202 54 K C 1.929 178.547 176.600 0.030 0.000 1.052 54 K CA 1.704 58.016 56.287 0.041 0.000 0.965 54 K CB 0.083 32.603 32.500 0.033 0.000 0.746 54 K HN 0.398 nan 8.250 nan 0.000 0.457 55 T N -4.344 110.225 114.554 0.025 0.000 2.955 55 T HA 0.225 4.630 4.350 0.093 0.000 0.251 55 T C 1.421 176.127 174.700 0.010 0.000 1.002 55 T CA 0.520 62.629 62.100 0.015 0.000 0.970 55 T CB 0.879 69.752 68.868 0.009 0.000 1.091 55 T HN 0.268 nan 8.240 nan 0.000 0.495 56 G N 1.851 110.662 108.800 0.019 0.000 2.176 56 G HA2 -0.243 3.773 3.960 0.093 0.000 0.253 56 G HA3 -0.243 3.773 3.960 0.093 0.000 0.253 56 G C 0.014 174.916 174.900 0.004 0.000 0.979 56 G CA 0.131 45.240 45.100 0.015 0.000 0.641 56 G HN 0.665 nan 8.290 nan 0.000 0.530 57 K N 0.827 121.228 120.400 0.001 0.000 2.382 57 K HA 0.357 4.733 4.320 0.093 0.000 0.275 57 K C 0.383 176.974 176.600 -0.015 0.000 1.009 57 K CA 0.297 56.579 56.287 -0.008 0.000 0.970 57 K CB 0.536 33.032 32.500 -0.007 0.000 0.934 57 K HN 0.272 nan 8.250 nan 0.000 0.479 58 K N 1.441 121.829 120.400 -0.021 0.000 2.164 58 K HA 0.319 4.695 4.320 0.093 0.000 0.258 58 K C -0.613 175.969 176.600 -0.031 0.000 0.951 58 K CA -0.591 55.677 56.287 -0.031 0.000 0.844 58 K CB 1.962 34.444 32.500 -0.029 0.000 1.099 58 K HN 0.374 nan 8.250 nan 0.000 0.435 59 T N 1.213 115.744 114.554 -0.039 0.000 2.879 59 T HA 0.214 4.619 4.350 0.093 0.000 0.290 59 T C -0.710 173.977 174.700 -0.022 0.000 0.993 59 T CA -0.657 61.427 62.100 -0.026 0.000 0.975 59 T CB 1.450 70.304 68.868 -0.023 0.000 0.981 59 T HN 0.172 nan 8.240 nan 0.000 0.439 60 V N 5.571 125.476 119.914 -0.016 0.000 2.408 60 V HA 0.214 4.390 4.120 0.093 0.000 0.267 60 V C 1.461 177.554 176.094 -0.001 0.000 1.047 60 V CA -0.076 62.215 62.300 -0.015 0.000 0.937 60 V CB 0.224 32.034 31.823 -0.022 0.000 0.999 60 V HN 0.900 nan 8.190 nan 0.000 0.472 61 I N 1.859 122.436 120.570 0.012 0.000 3.462 61 I HA 0.331 4.557 4.170 0.093 0.000 0.290 61 I C 0.715 176.838 176.117 0.010 0.000 1.236 61 I CA 0.497 61.814 61.300 0.028 0.000 1.418 61 I CB 0.480 38.523 38.000 0.073 0.000 1.102 61 I HN 0.590 nan 8.210 nan 0.000 0.441 62 C N 1.337 120.624 119.300 -0.022 0.000 2.891 62 C HA 0.495 5.010 4.460 0.093 0.000 0.342 62 C C -0.777 174.150 174.990 -0.105 0.000 1.126 62 C CA -0.769 58.216 59.018 -0.054 0.000 1.322 62 C CB 1.513 29.202 27.740 -0.084 0.000 1.763 62 C HN 0.434 nan 8.230 nan 0.000 0.491 63 K N 5.818 126.154 120.400 -0.107 0.000 2.679 63 K HA 0.391 4.767 4.320 0.093 0.000 0.188 63 K C -2.378 174.114 176.600 -0.181 0.000 1.055 63 K CA -1.004 55.209 56.287 -0.123 0.000 1.006 63 K CB 0.943 33.404 32.500 -0.064 0.000 1.317 63 K HN 0.635 nan 8.250 nan 0.000 0.584 64 P HA 0.017 nan 4.420 nan 0.000 0.268 64 P C -1.143 176.000 177.300 -0.261 0.000 1.204 64 P CA 0.057 62.753 63.100 -0.673 0.000 0.768 64 P CB 1.027 32.092 31.700 -1.059 0.000 0.842 65 E N 1.384 121.584 120.200 -0.001 0.000 2.343 65 E HA 0.552 4.958 4.350 0.093 0.000 0.278 65 E C -1.731 175.014 176.600 0.242 0.000 0.910 65 E CA -1.142 55.314 56.400 0.093 0.000 0.757 65 E CB 1.378 31.110 29.700 0.052 0.000 1.218 65 E HN 0.033 nan 8.360 nan 0.000 0.435 66 V N 3.297 123.331 119.914 0.200 0.000 2.443 66 V HA 0.370 4.546 4.120 0.093 0.000 0.293 66 V C -0.318 175.896 176.094 0.199 0.000 1.021 66 V CA -1.068 61.346 62.300 0.189 0.000 0.848 66 V CB 1.065 32.980 31.823 0.154 0.000 0.998 66 V HN 0.840 nan 8.190 nan 0.000 0.424 67 N N 4.152 122.936 118.700 0.139 0.000 2.721 67 N HA -0.228 4.568 4.740 0.093 0.000 0.249 67 N C 1.207 176.788 175.510 0.120 0.000 1.072 67 N CA 1.619 54.754 53.050 0.142 0.000 0.710 67 N CB -1.022 37.575 38.487 0.183 0.000 0.993 67 N HN 1.529 nan 8.380 nan 0.000 0.547 68 G N -2.158 106.666 108.800 0.040 0.000 2.199 68 G HA2 -0.362 3.653 3.960 0.093 0.000 0.254 68 G HA3 -0.362 3.653 3.960 0.093 0.000 0.254 68 G C -0.172 174.602 174.900 -0.210 0.000 0.982 68 G CA 0.328 45.366 45.100 -0.104 0.000 0.632 68 G HN 0.451 nan 8.290 nan 0.000 0.529 69 Y N 1.842 122.138 120.300 -0.007 0.000 2.383 69 Y HA 0.512 5.118 4.550 0.093 0.000 0.344 69 Y C 1.369 177.246 175.900 -0.039 0.000 0.986 69 Y CA 0.110 58.196 58.100 -0.024 0.000 1.175 69 Y CB 1.224 39.671 38.460 -0.021 0.000 1.152 69 Y HN 0.301 nan 8.280 nan 0.000 0.511 70 G N 1.665 110.485 108.800 0.032 0.000 2.539 70 G HA2 0.449 4.465 3.960 0.093 0.000 0.258 70 G HA3 0.449 4.465 3.960 0.093 0.000 0.258 70 G C 0.235 175.108 174.900 -0.046 0.000 1.202 70 G CA -0.306 44.780 45.100 -0.022 0.000 0.851 70 G HN 0.819 nan 8.290 nan 0.000 0.556 71 G N -1.305 107.434 108.800 -0.102 0.000 2.502 71 G HA2 0.512 4.528 3.960 0.093 0.000 0.305 71 G HA3 0.512 4.528 3.960 0.093 0.000 0.305 71 G C -0.395 174.421 174.900 -0.141 0.000 1.190 71 G CA -0.754 44.266 45.100 -0.133 0.000 0.933 71 G HN 0.567 nan 8.290 nan 0.000 0.503 72 I N 2.107 122.592 120.570 -0.143 0.000 2.833 72 I HA 0.213 4.439 4.170 0.093 0.000 0.286 72 I C -2.279 173.783 176.117 -0.092 0.000 1.287 72 I CA -1.749 59.476 61.300 -0.125 0.000 1.046 72 I CB 1.995 39.898 38.000 -0.162 0.000 1.612 72 I HN 0.194 nan 8.210 nan 0.000 0.585 73 P HA 0.133 nan 4.420 nan 0.000 0.271 73 P C 0.260 177.530 177.300 -0.050 0.000 1.220 73 P CA 0.137 63.180 63.100 -0.094 0.000 0.768 73 P CB 1.957 33.581 31.700 -0.126 0.000 0.848 74 A N 2.867 125.671 122.820 -0.028 0.000 2.263 74 A HA 0.583 4.958 4.320 0.093 0.000 0.200 74 A C 0.787 178.388 177.584 0.028 0.000 1.428 74 A CA 0.648 52.696 52.037 0.017 0.000 1.050 74 A CB 0.176 19.201 19.000 0.041 0.000 1.226 74 A HN 0.609 nan 8.150 nan 0.000 0.501 75 G N -1.508 107.294 108.800 0.002 0.000 2.698 75 G HA2 0.503 4.518 3.960 0.093 0.000 0.293 75 G HA3 0.503 4.518 3.960 0.093 0.000 0.293 75 G C -1.342 173.554 174.900 -0.006 0.000 1.437 75 G CA -0.204 44.904 45.100 0.014 0.000 0.852 75 G HN 0.400 nan 8.290 nan 0.000 0.499 76 C N -0.047 119.255 119.300 0.002 0.000 3.090 76 C HA 0.898 5.414 4.460 0.093 0.000 0.305 76 C C -0.854 174.173 174.990 0.062 0.000 1.292 76 C CA -0.868 58.152 59.018 0.002 0.000 1.482 76 C CB 2.161 29.864 27.740 -0.061 0.000 1.897 76 C HN 0.754 nan 8.230 nan 0.000 0.469 77 Q N 0.255 120.133 119.800 0.131 0.000 2.379 77 Q HA 0.407 4.802 4.340 0.093 0.000 0.278 77 Q C -1.129 175.097 176.000 0.376 0.000 1.068 77 Q CA -0.262 55.697 55.803 0.260 0.000 0.816 77 Q CB 2.229 31.081 28.738 0.191 0.000 1.387 77 Q HN 0.914 nan 8.270 nan 0.000 0.413 78 C N 1.461 121.016 119.300 0.424 0.000 2.350 78 C HA 0.390 4.906 4.460 0.093 0.000 0.348 78 C C 0.332 175.611 174.990 0.481 0.000 1.260 78 C CA -0.157 59.091 59.018 0.383 0.000 1.966 78 C CB 0.499 28.400 27.740 0.268 0.000 2.380 78 C HN 0.769 nan 8.230 nan 0.000 0.535 79 D N 1.910 122.583 120.400 0.454 0.000 2.360 79 D HA 0.170 4.866 4.640 0.093 0.000 0.242 79 D C 1.075 177.347 176.300 -0.048 0.000 1.184 79 D CA 0.032 54.181 54.000 0.248 0.000 0.930 79 D CB 0.644 41.706 40.800 0.437 0.000 1.161 79 D HN 0.690 nan 8.370 nan 0.000 0.447 80 R N 0.633 120.905 120.500 -0.380 0.000 2.074 80 R HA -0.015 4.381 4.340 0.093 0.000 0.218 80 R C 0.778 176.935 176.300 -0.238 0.000 1.137 80 R CA 0.516 56.297 56.100 -0.533 0.000 0.998 80 R CB 0.065 29.616 30.300 -1.248 0.000 0.895 80 R HN 0.418 nan 8.270 nan 0.000 0.442 81 D N 0.297 120.604 120.400 -0.155 0.000 2.312 81 D HA 0.074 4.769 4.640 0.093 0.000 0.211 81 D C -0.190 176.118 176.300 0.014 0.000 0.964 81 D CA 0.778 54.747 54.000 -0.053 0.000 0.877 81 D CB 0.597 41.389 40.800 -0.013 0.000 0.924 81 D HN 0.278 nan 8.370 nan 0.000 0.515 82 A N 0.049 122.893 122.820 0.041 0.000 2.475 82 A HA 0.355 4.731 4.320 0.093 0.000 0.301 82 A C -0.542 177.085 177.584 0.072 0.000 1.059 82 A CA -0.725 51.350 52.037 0.064 0.000 0.710 82 A CB 1.135 20.188 19.000 0.088 0.000 1.288 82 A HN -0.012 nan 8.150 nan 0.000 0.408 83 N N 1.684 120.421 118.700 0.061 0.000 2.807 83 N HA 0.162 4.958 4.740 0.093 0.000 0.259 83 N C -0.513 175.027 175.510 0.050 0.000 1.149 83 N CA 0.104 53.193 53.050 0.065 0.000 1.042 83 N CB 0.055 38.581 38.487 0.065 0.000 1.367 83 N HN 0.719 nan 8.380 nan 0.000 0.516 84 Q N 2.211 122.056 119.800 0.075 0.000 2.416 84 Q HA 0.436 4.832 4.340 0.093 0.000 0.281 84 Q C -1.490 174.550 176.000 0.066 0.000 1.067 84 Q CA -0.942 54.874 55.803 0.021 0.000 0.809 84 Q CB 1.535 30.278 28.738 0.008 0.000 1.418 84 Q HN 0.230 nan 8.270 nan 0.000 0.411 85 L N 1.816 123.004 121.223 -0.058 0.000 2.309 85 L HA 0.534 4.930 4.340 0.093 0.000 0.282 85 L C -0.952 175.895 176.870 -0.037 0.000 1.036 85 L CA -0.790 54.047 54.840 -0.005 0.000 0.806 85 L CB 0.837 42.786 42.059 -0.183 0.000 1.220 85 L HN 0.590 nan 8.230 nan 0.000 0.429 86 F N 2.361 122.338 119.950 0.046 0.000 2.410 86 F HA 0.444 5.026 4.527 0.092 0.000 0.349 86 F C 0.088 175.845 175.800 -0.072 0.000 1.117 86 F CA -0.458 57.536 58.000 -0.009 0.000 1.104 86 F CB 1.692 40.683 39.000 -0.015 0.000 1.122 86 F HN -0.005 nan 8.300 nan 0.000 0.483 87 V N 3.632 123.540 119.914 -0.010 0.000 2.483 87 V HA 0.630 4.806 4.120 0.093 0.000 0.297 87 V C -0.154 175.902 176.094 -0.064 0.000 1.027 87 V CA -1.189 61.080 62.300 -0.051 0.000 0.855 87 V CB 1.494 33.250 31.823 -0.111 0.000 0.995 87 V HN 0.864 nan 8.190 nan 0.000 0.424 88 A N 3.496 126.287 122.820 -0.049 0.000 2.409 88 A HA 0.547 4.923 4.320 0.093 0.000 0.267 88 A C -0.200 177.346 177.584 -0.063 0.000 1.127 88 A CA -0.037 51.965 52.037 -0.058 0.000 0.795 88 A CB 0.197 19.175 19.000 -0.037 0.000 1.061 88 A HN 0.816 nan 8.150 nan 0.000 0.502 89 D N 2.998 123.353 120.400 -0.075 0.000 2.629 89 D HA 0.290 4.986 4.640 0.093 0.000 0.250 89 D C 0.742 177.011 176.300 -0.051 0.000 1.126 89 D CA -0.521 53.433 54.000 -0.076 0.000 0.852 89 D CB 1.196 41.929 40.800 -0.111 0.000 1.335 89 D HN 0.377 nan 8.370 nan 0.000 0.518 90 M N 2.388 121.972 119.600 -0.026 0.000 2.460 90 M HA -0.050 4.486 4.480 0.093 0.000 0.263 90 M C 1.391 177.715 176.300 0.040 0.000 1.071 90 M CA 0.983 56.310 55.300 0.044 0.000 1.096 90 M CB -0.192 32.480 32.600 0.121 0.000 1.408 90 M HN 0.295 nan 8.290 nan 0.000 0.463 91 R N -0.462 119.999 120.500 -0.065 0.000 2.221 91 R HA 0.287 4.682 4.340 0.093 0.000 0.195 91 R C 1.854 178.122 176.300 -0.053 0.000 0.956 91 R CA 0.563 56.621 56.100 -0.070 0.000 1.064 91 R CB -0.004 30.218 30.300 -0.130 0.000 1.049 91 R HN 0.367 nan 8.270 nan 0.000 0.534 92 L N -0.726 120.457 121.223 -0.067 0.000 2.616 92 L HA 0.287 4.683 4.340 0.093 0.000 0.229 92 L C 1.201 178.022 176.870 -0.082 0.000 1.110 92 L CA 0.438 55.239 54.840 -0.065 0.000 0.884 92 L CB 0.214 42.238 42.059 -0.058 0.000 1.115 92 L HN 0.321 nan 8.230 nan 0.000 0.481 93 G N 1.212 109.957 108.800 -0.093 0.000 2.848 93 G HA2 -0.272 3.743 3.960 0.093 0.000 0.246 93 G HA3 -0.272 3.743 3.960 0.093 0.000 0.246 93 G C -0.854 173.954 174.900 -0.153 0.000 1.374 93 G CA -0.046 44.972 45.100 -0.137 0.000 0.982 93 G HN 0.004 nan 8.290 nan 0.000 0.563 94 L N 1.357 122.466 121.223 -0.189 0.000 2.333 94 L HA 0.849 5.245 4.340 0.093 0.000 0.280 94 L C -0.237 176.532 176.870 -0.169 0.000 1.004 94 L CA -0.717 54.009 54.840 -0.189 0.000 0.820 94 L CB 1.360 43.248 42.059 -0.285 0.000 1.247 94 L HN 0.624 nan 8.230 nan 0.000 0.416 95 L N 5.124 126.263 121.223 -0.140 0.000 2.330 95 L HA 0.722 5.118 4.340 0.093 0.000 0.271 95 L C -0.867 175.859 176.870 -0.241 0.000 1.013 95 L CA -1.201 53.570 54.840 -0.115 0.000 0.816 95 L CB 2.111 44.117 42.059 -0.089 0.000 1.287 95 L HN 0.258 nan 8.230 nan 0.000 0.435 96 V N 2.418 122.174 119.914 -0.264 0.000 2.409 96 V HA 0.446 4.622 4.120 0.093 0.000 0.291 96 V C -0.224 175.754 176.094 -0.193 0.000 1.020 96 V CA -0.588 61.433 62.300 -0.466 0.000 0.848 96 V CB 2.071 33.516 31.823 -0.631 0.000 0.990 96 V HN 0.422 nan 8.190 nan 0.000 0.430 97 V N 4.849 124.653 119.914 -0.183 0.000 2.495 97 V HA 0.486 4.662 4.120 0.093 0.000 0.298 97 V C -0.264 175.770 176.094 -0.100 0.000 1.031 97 V CA -0.766 61.487 62.300 -0.078 0.000 0.871 97 V CB 1.848 33.602 31.823 -0.115 0.000 0.988 97 V HN 0.803 nan 8.190 nan 0.000 0.432 98 Q N 1.527 121.298 119.800 -0.048 0.000 2.212 98 Q HA 0.300 4.696 4.340 0.093 0.000 0.238 98 Q C 1.422 177.401 176.000 -0.035 0.000 0.955 98 Q CA 0.083 55.861 55.803 -0.041 0.000 0.906 98 Q CB 1.148 29.877 28.738 -0.016 0.000 1.215 98 Q HN 0.959 nan 8.270 nan 0.000 0.478 99 T N -2.619 111.927 114.554 -0.013 0.000 3.007 99 T HA -0.143 4.263 4.350 0.093 0.000 0.270 99 T C 0.787 175.520 174.700 0.055 0.000 1.107 99 T CA 1.336 63.457 62.100 0.035 0.000 1.118 99 T CB -0.108 68.812 68.868 0.087 0.000 0.889 99 T HN 0.597 nan 8.240 nan 0.000 0.506 100 D N 0.852 121.272 120.400 0.033 0.000 2.349 100 D HA 0.220 4.915 4.640 0.093 0.000 0.224 100 D C 1.693 178.014 176.300 0.035 0.000 1.029 100 D CA 0.596 54.616 54.000 0.034 0.000 0.879 100 D CB -0.741 40.073 40.800 0.023 0.000 0.906 100 D HN 0.582 nan 8.370 nan 0.000 0.528 101 G N 0.005 108.827 108.800 0.036 0.000 2.217 101 G HA2 -0.279 3.736 3.960 0.093 0.000 0.246 101 G HA3 -0.279 3.736 3.960 0.093 0.000 0.246 101 G C 0.559 175.514 174.900 0.092 0.000 0.990 101 G CA 0.450 45.579 45.100 0.048 0.000 0.627 101 G HN 0.789 nan 8.290 nan 0.000 0.522 102 T N -0.369 114.227 114.554 0.070 0.000 2.860 102 T HA 0.645 5.051 4.350 0.093 0.000 0.299 102 T C -0.037 174.743 174.700 0.133 0.000 1.045 102 T CA 0.455 62.598 62.100 0.072 0.000 1.071 102 T CB 1.638 70.496 68.868 -0.016 0.000 0.985 102 T HN 1.667 nan 8.240 nan 0.000 0.537 103 F N -1.801 118.104 119.950 -0.075 0.000 2.686 103 F HA 0.849 5.432 4.527 0.093 0.000 0.311 103 F C -1.278 174.463 175.800 -0.098 0.000 1.128 103 F CA -1.214 56.724 58.000 -0.103 0.000 0.946 103 F CB 1.496 40.431 39.000 -0.108 0.000 1.336 103 F HN 0.490 nan 8.300 nan 0.000 0.457 104 E N 0.997 121.114 120.200 -0.137 0.000 2.317 104 E HA 0.200 4.606 4.350 0.093 0.000 0.270 104 E C -1.642 174.949 176.600 -0.016 0.000 0.885 104 E CA -0.729 55.531 56.400 -0.233 0.000 0.760 104 E CB 2.601 32.199 29.700 -0.171 0.000 1.227 104 E HN 0.810 nan 8.360 nan 0.000 0.434 105 E N 3.691 123.867 120.200 -0.039 0.000 2.174 105 E HA 0.136 4.542 4.350 0.093 0.000 0.282 105 E C 0.338 176.890 176.600 -0.081 0.000 0.992 105 E CA -0.438 55.963 56.400 0.001 0.000 0.803 105 E CB 0.672 30.396 29.700 0.039 0.000 1.090 105 E HN 0.357 nan 8.360 nan 0.000 0.396 106 I N 2.428 122.915 120.570 -0.139 0.000 2.480 106 I HA 0.060 4.285 4.170 0.093 0.000 0.251 106 I C 0.894 176.916 176.117 -0.159 0.000 1.124 106 I CA 0.757 61.940 61.300 -0.194 0.000 1.444 106 I CB -0.691 37.071 38.000 -0.397 0.000 1.098 106 I HN 0.503 nan 8.210 nan 0.000 0.428 107 A N 0.399 123.121 122.820 -0.163 0.000 2.456 107 A HA 0.439 4.815 4.320 0.093 0.000 0.288 107 A C 0.535 178.052 177.584 -0.112 0.000 1.042 107 A CA -0.577 51.383 52.037 -0.129 0.000 0.738 107 A CB 1.252 20.152 19.000 -0.167 0.000 1.266 107 A HN 0.050 nan 8.150 nan 0.000 0.407 108 K N 0.567 120.922 120.400 -0.075 0.000 2.323 108 K HA 0.132 4.507 4.320 0.093 0.000 0.197 108 K C 0.152 176.718 176.600 -0.057 0.000 1.043 108 K CA 0.904 57.150 56.287 -0.067 0.000 0.997 108 K CB 0.265 32.733 32.500 -0.052 0.000 0.807 108 K HN 0.634 nan 8.250 nan 0.000 0.497 109 K N 0.983 121.357 120.400 -0.044 0.000 2.482 109 K HA 0.098 4.474 4.320 0.093 0.000 0.257 109 K C -1.227 175.369 176.600 -0.006 0.000 0.969 109 K CA -0.837 55.439 56.287 -0.018 0.000 0.842 109 K CB 1.823 34.320 32.500 -0.005 0.000 1.359 109 K HN -0.048 nan 8.250 nan 0.000 0.441 110 D N -0.729 119.693 120.400 0.036 0.000 2.478 110 D HA 0.009 4.705 4.640 0.093 0.000 0.274 110 D C 0.919 177.259 176.300 0.067 0.000 1.234 110 D CA -0.454 53.594 54.000 0.079 0.000 1.069 110 D CB 0.374 41.301 40.800 0.210 0.000 1.113 110 D HN 0.379 nan 8.370 nan 0.000 0.571 111 S N -1.542 114.205 115.700 0.078 0.000 2.500 111 S HA -0.131 4.395 4.470 0.093 0.000 0.239 111 S C 0.908 175.529 174.600 0.035 0.000 0.989 111 S CA 0.550 58.780 58.200 0.049 0.000 0.951 111 S CB -0.396 62.829 63.200 0.041 0.000 0.759 111 S HN 0.484 nan 8.310 nan 0.000 0.523 112 E N 0.484 120.708 120.200 0.040 0.000 2.501 112 E HA 0.266 4.672 4.350 0.093 0.000 0.201 112 E C 1.217 177.830 176.600 0.022 0.000 1.016 112 E CA 0.409 56.825 56.400 0.026 0.000 0.920 112 E CB 0.284 29.998 29.700 0.023 0.000 1.023 112 E HN 0.657 nan 8.360 nan 0.000 0.474 113 G N 2.413 111.228 108.800 0.026 0.000 2.159 113 G HA2 -0.338 3.677 3.960 0.093 0.000 0.256 113 G HA3 -0.338 3.677 3.960 0.093 0.000 0.256 113 G C 0.475 175.385 174.900 0.017 0.000 0.977 113 G CA 0.449 45.559 45.100 0.017 0.000 0.652 113 G HN 0.269 nan 8.290 nan 0.000 0.531 114 R N 0.244 120.763 120.500 0.031 0.000 2.490 114 R HA 0.510 4.906 4.340 0.093 0.000 0.280 114 R C 0.723 177.043 176.300 0.034 0.000 1.077 114 R CA -0.698 55.422 56.100 0.033 0.000 1.065 114 R CB 0.315 30.644 30.300 0.050 0.000 1.003 114 R HN 0.236 nan 8.270 nan 0.000 0.470 115 R N 2.324 122.835 120.500 0.018 0.000 2.623 115 R HA -0.042 4.354 4.340 0.093 0.000 0.271 115 R C 0.159 176.474 176.300 0.026 0.000 1.043 115 R CA 0.092 56.194 56.100 0.004 0.000 1.083 115 R CB 0.272 30.564 30.300 -0.013 0.000 0.974 115 R HN 0.479 nan 8.270 nan 0.000 0.436 116 M N 1.993 121.586 119.600 -0.012 0.000 2.243 116 M HA 0.048 4.584 4.480 0.093 0.000 0.341 116 M C -0.485 175.812 176.300 -0.005 0.000 1.130 116 M CA 0.861 56.133 55.300 -0.046 0.000 1.162 116 M CB 0.796 33.307 32.600 -0.147 0.000 1.497 116 M HN 0.459 nan 8.290 nan 0.000 0.456 117 Q N 1.935 121.765 119.800 0.051 0.000 2.205 117 Q HA 0.585 4.980 4.340 0.093 0.000 0.249 117 Q C 0.009 176.021 176.000 0.021 0.000 0.948 117 Q CA -0.582 55.278 55.803 0.094 0.000 0.895 117 Q CB 1.172 30.044 28.738 0.223 0.000 1.249 117 Q HN 0.976 nan 8.270 nan 0.000 0.458 118 G N 0.325 109.157 108.800 0.053 0.000 2.441 118 G HA2 0.245 4.261 3.960 0.093 0.000 0.243 118 G HA3 0.245 4.261 3.960 0.093 0.000 0.243 118 G C -0.536 174.371 174.900 0.011 0.000 1.281 118 G CA -0.248 44.874 45.100 0.036 0.000 0.854 118 G HN 0.574 nan 8.290 nan 0.000 0.560 119 C N 1.818 121.102 119.300 -0.027 0.000 2.470 119 C HA 0.504 5.020 4.460 0.093 0.000 0.341 119 C C 1.397 176.365 174.990 -0.038 0.000 1.190 119 C CA -0.747 58.247 59.018 -0.040 0.000 1.904 119 C CB 2.035 29.735 27.740 -0.067 0.000 2.354 119 C HN 0.950 nan 8.230 nan 0.000 0.509 120 N N -0.048 118.623 118.700 -0.048 0.000 2.612 120 N HA 0.084 4.880 4.740 0.093 0.000 0.224 120 N C -0.630 174.882 175.510 0.003 0.000 1.051 120 N CA 0.575 53.613 53.050 -0.021 0.000 0.889 120 N CB 0.570 39.025 38.487 -0.053 0.000 1.449 120 N HN 0.807 nan 8.380 nan 0.000 0.442 121 D N -0.481 119.915 120.400 -0.007 0.000 2.583 121 D HA 0.464 5.159 4.640 0.093 0.000 0.248 121 D C -1.144 175.157 176.300 0.002 0.000 1.209 121 D CA -0.287 53.721 54.000 0.013 0.000 0.848 121 D CB 2.310 43.132 40.800 0.035 0.000 1.431 121 D HN 0.348 nan 8.370 nan 0.000 0.436 122 C N -0.050 119.256 119.300 0.009 0.000 3.288 122 C HA 1.040 5.556 4.460 0.093 0.000 0.318 122 C C -1.297 173.698 174.990 0.008 0.000 1.356 122 C CA -0.847 58.161 59.018 -0.017 0.000 1.359 122 C CB 0.813 28.496 27.740 -0.095 0.000 1.688 122 C HN 0.721 nan 8.230 nan 0.000 0.467 123 A N 0.948 123.773 122.820 0.009 0.000 2.429 123 A HA 0.746 5.122 4.320 0.093 0.000 0.289 123 A C -1.315 176.340 177.584 0.117 0.000 1.043 123 A CA -0.161 51.934 52.037 0.097 0.000 0.722 123 A CB 0.554 19.632 19.000 0.130 0.000 1.243 123 A HN 0.785 nan 8.150 nan 0.000 0.415 124 F N 2.235 122.276 119.950 0.151 0.000 2.412 124 F HA 0.370 4.954 4.527 0.095 0.000 0.348 124 F C 0.964 176.841 175.800 0.129 0.000 1.102 124 F CA -0.112 57.912 58.000 0.039 0.000 1.196 124 F CB 1.197 40.165 39.000 -0.053 0.000 1.144 124 F HN 0.756 nan 8.300 nan 0.000 0.541 125 D N 1.374 121.999 120.400 0.375 0.000 2.423 125 D HA 0.052 4.748 4.640 0.093 0.000 0.255 125 D C 0.448 176.933 176.300 0.308 0.000 1.174 125 D CA -0.235 53.991 54.000 0.377 0.000 1.008 125 D CB 0.263 41.291 40.800 0.380 0.000 1.101 125 D HN 0.364 nan 8.370 nan 0.000 0.516 126 Y N -0.655 119.855 120.300 0.350 0.000 2.571 126 Y HA 0.034 4.640 4.550 0.095 0.000 0.294 126 Y C 1.573 177.539 175.900 0.110 0.000 1.141 126 Y CA 0.463 58.639 58.100 0.127 0.000 1.308 126 Y CB -0.538 37.858 38.460 -0.106 0.000 1.002 126 Y HN 0.530 nan 8.280 nan 0.000 0.551 127 E N -0.988 119.353 120.200 0.236 0.000 2.502 127 E HA 0.114 4.519 4.350 0.093 0.000 0.194 127 E C 1.603 178.166 176.600 -0.061 0.000 1.062 127 E CA 0.529 56.992 56.400 0.105 0.000 0.867 127 E CB -0.079 29.691 29.700 0.117 0.000 0.888 127 E HN 0.494 nan 8.360 nan 0.000 0.510 128 G N 1.721 110.307 108.800 -0.358 0.000 2.157 128 G HA2 -0.214 3.802 3.960 0.093 0.000 0.248 128 G HA3 -0.214 3.802 3.960 0.093 0.000 0.248 128 G C -0.009 174.717 174.900 -0.290 0.000 0.979 128 G CA -0.257 44.397 45.100 -0.743 0.000 0.650 128 G HN 0.148 nan 8.290 nan 0.000 0.529 129 N N -0.101 118.516 118.700 -0.138 0.000 2.524 129 N HA 0.526 5.322 4.740 0.093 0.000 0.283 129 N C -0.523 174.871 175.510 -0.193 0.000 1.142 129 N CA -0.237 52.689 53.050 -0.208 0.000 0.984 129 N CB 1.874 40.173 38.487 -0.313 0.000 1.155 129 N HN 0.257 nan 8.380 nan 0.000 0.467 130 L N 2.843 123.836 121.223 -0.385 0.000 2.294 130 L HA 0.450 4.846 4.340 0.093 0.000 0.283 130 L C -1.477 175.136 176.870 -0.427 0.000 1.015 130 L CA -0.636 53.931 54.840 -0.455 0.000 0.831 130 L CB 0.388 42.080 42.059 -0.612 0.000 1.217 130 L HN 0.430 nan 8.230 nan 0.000 0.420 131 W N 6.459 127.674 121.300 -0.142 0.000 2.351 131 W HA 0.672 5.387 4.660 0.092 0.000 0.311 131 W C -0.426 176.037 176.519 -0.093 0.000 1.168 131 W CA -0.251 57.036 57.345 -0.095 0.000 1.200 131 W CB 0.793 30.189 29.460 -0.107 0.000 1.221 131 W HN 0.272 nan 8.180 nan 0.000 0.519 132 I N 2.754 123.405 120.570 0.135 0.000 2.619 132 I HA 0.336 4.562 4.170 0.093 0.000 0.292 132 I C 0.105 176.269 176.117 0.078 0.000 1.100 132 I CA -1.094 60.248 61.300 0.070 0.000 1.043 132 I CB 2.229 40.257 38.000 0.046 0.000 1.239 132 I HN 0.339 nan 8.210 nan 0.000 0.420 133 T N 1.761 116.321 114.554 0.009 0.000 2.909 133 T HA 0.787 5.192 4.350 0.093 0.000 0.286 133 T C -0.134 174.550 174.700 -0.027 0.000 1.002 133 T CA -0.737 61.331 62.100 -0.053 0.000 1.074 133 T CB 1.851 70.642 68.868 -0.128 0.000 0.984 133 T HN 0.742 nan 8.240 nan 0.000 0.495 134 A N 3.595 126.392 122.820 -0.039 0.000 3.082 134 A HA 0.572 4.948 4.320 0.093 0.000 0.328 134 A C -2.042 175.468 177.584 -0.122 0.000 1.089 134 A CA -1.332 50.709 52.037 0.007 0.000 0.802 134 A CB 0.885 20.051 19.000 0.277 0.000 1.138 134 A HN 0.663 nan 8.150 nan 0.000 0.474 135 P HA 0.120 nan 4.420 nan 0.000 0.240 135 P C 0.745 177.810 177.300 -0.391 0.000 1.190 135 P CA 0.875 63.607 63.100 -0.612 0.000 0.781 135 P CB 0.347 31.114 31.700 -1.555 0.000 0.931 136 A N 0.284 123.024 122.820 -0.134 0.000 2.257 136 A HA 0.598 4.974 4.320 0.093 0.000 0.289 136 A C 1.044 178.774 177.584 0.243 0.000 1.095 136 A CA -0.047 52.032 52.037 0.070 0.000 0.836 136 A CB -0.224 18.885 19.000 0.182 0.000 1.111 136 A HN 0.181 nan 8.150 nan 0.000 0.497 137 G N -0.841 108.143 108.800 0.307 0.000 2.485 137 G HA2 0.428 4.443 3.960 0.093 0.000 0.260 137 G HA3 0.428 4.443 3.960 0.093 0.000 0.260 137 G C -0.150 174.808 174.900 0.096 0.000 1.459 137 G CA -0.528 44.678 45.100 0.177 0.000 1.060 137 G HN 0.822 nan 8.290 nan 0.000 0.546 138 E N -0.591 119.620 120.200 0.019 0.000 2.467 138 E HA 0.196 4.601 4.350 0.093 0.000 0.264 138 E C 0.807 177.419 176.600 0.019 0.000 1.020 138 E CA -0.219 56.187 56.400 0.010 0.000 0.945 138 E CB 0.877 30.561 29.700 -0.028 0.000 0.942 138 E HN 0.395 nan 8.360 nan 0.000 0.449 139 V N 0.349 120.256 119.914 -0.011 0.000 3.287 139 V HA 0.258 4.433 4.120 0.093 0.000 0.306 139 V C 0.569 176.607 176.094 -0.094 0.000 1.103 139 V CA -0.580 61.698 62.300 -0.038 0.000 1.159 139 V CB 0.436 32.218 31.823 -0.069 0.000 1.036 139 V HN 0.764 nan 8.190 nan 0.000 0.487 140 A N 3.782 126.516 122.820 -0.144 0.000 2.586 140 A HA 0.285 4.660 4.320 0.093 0.000 0.231 140 A C -0.501 176.838 177.584 -0.408 0.000 1.055 140 A CA 0.089 51.908 52.037 -0.364 0.000 0.756 140 A CB -0.585 18.156 19.000 -0.432 0.000 0.988 140 A HN 0.975 nan 8.150 nan 0.000 0.509 141 P HA 0.162 nan 4.420 nan 0.000 0.253 141 P C 0.425 177.537 177.300 -0.314 0.000 1.260 141 P CA 0.710 63.312 63.100 -0.831 0.000 0.800 141 P CB -0.223 31.124 31.700 -0.588 0.000 1.162 142 A N 0.981 123.692 122.820 -0.181 0.000 2.531 142 A HA 0.014 4.390 4.320 0.093 0.000 0.236 142 A C 0.227 177.809 177.584 -0.005 0.000 1.062 142 A CA 0.072 52.068 52.037 -0.069 0.000 0.760 142 A CB -0.537 18.432 19.000 -0.051 0.000 0.995 142 A HN 0.088 nan 8.150 nan 0.000 0.501 143 D N 0.203 120.621 120.400 0.030 0.000 2.493 143 D HA 0.076 4.771 4.640 0.093 0.000 0.240 143 D C -0.211 176.167 176.300 0.131 0.000 1.142 143 D CA 0.614 54.666 54.000 0.085 0.000 0.872 143 D CB 0.086 40.921 40.800 0.057 0.000 1.173 143 D HN 0.388 nan 8.370 nan 0.000 0.467 144 Y N 3.547 123.866 120.300 0.032 0.000 2.544 144 Y HA 0.258 4.866 4.550 0.097 0.000 0.330 144 Y C 0.217 176.157 175.900 0.067 0.000 1.136 144 Y CA -0.170 57.958 58.100 0.046 0.000 1.417 144 Y CB -0.035 38.460 38.460 0.057 0.000 1.229 144 Y HN 0.383 nan 8.280 nan 0.000 0.532 145 T N 5.637 120.028 114.554 -0.272 0.000 2.883 145 T HA 0.834 5.239 4.350 0.093 0.000 0.296 145 T C -0.991 173.589 174.700 -0.200 0.000 1.117 145 T CA -1.350 60.615 62.100 -0.225 0.000 1.006 145 T CB 2.310 71.151 68.868 -0.044 0.000 1.191 145 T HN 0.793 nan 8.240 nan 0.000 0.508 146 R N -0.576 119.936 120.500 0.019 0.000 2.740 146 R HA 0.641 5.037 4.340 0.093 0.000 0.273 146 R C -0.455 175.808 176.300 -0.062 0.000 0.998 146 R CA -0.880 55.241 56.100 0.035 0.000 0.900 146 R CB 1.375 31.696 30.300 0.036 0.000 1.223 146 R HN 0.735 nan 8.270 nan 0.000 0.466 147 S N 1.521 116.938 115.700 -0.471 0.000 2.667 147 S HA 0.085 4.611 4.470 0.093 0.000 0.251 147 S C 0.989 175.493 174.600 -0.159 0.000 1.075 147 S CA -0.611 57.077 58.200 -0.853 0.000 1.130 147 S CB 0.004 62.518 63.200 -1.144 0.000 0.795 147 S HN 0.551 nan 8.310 nan 0.000 0.462 148 M N 1.005 120.627 119.600 0.036 0.000 2.349 148 M HA 0.052 4.587 4.480 0.093 0.000 0.266 148 M C 1.910 178.200 176.300 -0.017 0.000 1.076 148 M CA 1.431 56.741 55.300 0.017 0.000 1.126 148 M CB -0.760 31.785 32.600 -0.092 0.000 1.392 148 M HN 0.563 nan 8.290 nan 0.000 0.440 149 Q N -0.892 118.903 119.800 -0.009 0.000 2.390 149 Q HA 0.077 4.473 4.340 0.093 0.000 0.216 149 Q C -0.010 176.004 176.000 0.023 0.000 0.916 149 Q CA 0.385 56.197 55.803 0.014 0.000 0.911 149 Q CB 0.900 29.661 28.738 0.037 0.000 1.035 149 Q HN 0.255 nan 8.270 nan 0.000 0.541 150 E N 1.017 121.229 120.200 0.021 0.000 2.227 150 E HA 0.265 4.671 4.350 0.093 0.000 0.268 150 E C -0.936 175.634 176.600 -0.051 0.000 0.907 150 E CA -0.450 55.994 56.400 0.073 0.000 0.786 150 E CB 1.518 31.377 29.700 0.266 0.000 1.191 150 E HN -0.001 nan 8.360 nan 0.000 0.411 151 K N 2.369 122.778 120.400 0.014 0.000 2.187 151 K HA 0.164 4.539 4.320 0.093 0.000 0.242 151 K C 0.048 176.669 176.600 0.034 0.000 1.179 151 K CA -0.056 56.207 56.287 -0.040 0.000 1.097 151 K CB -0.438 32.040 32.500 -0.036 0.000 1.634 151 K HN 0.376 nan 8.250 nan 0.000 0.335 152 F N -1.921 118.031 119.950 0.003 0.000 2.772 152 F HA 0.343 4.935 4.527 0.107 0.000 0.316 152 F C 0.586 176.381 175.800 -0.008 0.000 1.114 152 F CA -1.177 56.816 58.000 -0.011 0.000 1.191 152 F CB -0.028 38.963 39.000 -0.015 0.000 1.065 152 F HN 0.085 nan 8.300 nan 0.000 0.534 153 G N 0.948 109.661 108.800 -0.146 0.000 2.432 153 G HA2 0.473 4.489 3.960 0.093 0.000 0.257 153 G HA3 0.473 4.489 3.960 0.093 0.000 0.257 153 G C -0.616 174.310 174.900 0.044 0.000 1.238 153 G CA -0.153 44.892 45.100 -0.092 0.000 0.838 153 G HN 0.298 nan 8.290 nan 0.000 0.547 154 S N -0.059 115.643 115.700 0.003 0.000 2.677 154 S HA 0.682 5.208 4.470 0.093 0.000 0.304 154 S C -0.633 173.890 174.600 -0.128 0.000 1.108 154 S CA -0.638 57.525 58.200 -0.063 0.000 0.944 154 S CB 1.547 64.623 63.200 -0.207 0.000 1.127 154 S HN 0.432 nan 8.310 nan 0.000 0.511 155 I N 1.714 122.160 120.570 -0.207 0.000 2.474 155 I HA 0.481 4.706 4.170 0.093 0.000 0.294 155 I C -1.231 174.707 176.117 -0.297 0.000 1.005 155 I CA -0.579 60.625 61.300 -0.160 0.000 1.113 155 I CB 0.976 38.920 38.000 -0.094 0.000 1.289 155 I HN 0.627 nan 8.210 nan 0.000 0.436 156 Y N 3.365 123.659 120.300 -0.010 0.000 2.598 156 Y HA 0.541 5.147 4.550 0.094 0.000 0.340 156 Y C 0.029 175.877 175.900 -0.087 0.000 1.038 156 Y CA -0.620 57.460 58.100 -0.034 0.000 1.100 156 Y CB 2.063 40.501 38.460 -0.036 0.000 1.281 156 Y HN 0.576 nan 8.280 nan 0.000 0.488 157 C N 3.259 122.538 119.300 -0.035 0.000 2.346 157 C HA 0.569 5.085 4.460 0.093 0.000 0.326 157 C C -1.198 173.666 174.990 -0.210 0.000 1.224 157 C CA -0.920 57.843 59.018 -0.426 0.000 1.408 157 C CB -1.375 25.805 27.740 -0.933 0.000 2.089 157 C HN 0.665 nan 8.230 nan 0.000 0.456 158 F N 6.640 126.386 119.950 -0.340 0.000 2.391 158 F HA 0.538 5.120 4.527 0.092 0.000 0.359 158 F C 0.767 176.417 175.800 -0.250 0.000 1.122 158 F CA -0.109 57.759 58.000 -0.221 0.000 1.120 158 F CB 1.099 40.003 39.000 -0.160 0.000 1.142 158 F HN 0.740 nan 8.300 nan 0.000 0.483 159 T N 0.605 114.733 114.554 -0.709 0.000 2.912 159 T HA 0.229 4.635 4.350 0.093 0.000 0.280 159 T C 1.375 175.734 174.700 -0.569 0.000 0.989 159 T CA 0.073 61.849 62.100 -0.540 0.000 0.995 159 T CB 1.197 69.845 68.868 -0.368 0.000 1.077 159 T HN 0.645 nan 8.240 nan 0.000 0.531 160 T N -1.338 113.018 114.554 -0.329 0.000 2.881 160 T HA -0.135 4.270 4.350 0.093 0.000 0.270 160 T C 1.130 175.707 174.700 -0.205 0.000 1.068 160 T CA 1.301 63.266 62.100 -0.226 0.000 1.131 160 T CB -0.638 68.151 68.868 -0.130 0.000 0.871 160 T HN 0.827 nan 8.240 nan 0.000 0.479 161 D N 0.974 121.244 120.400 -0.216 0.000 2.325 161 D HA 0.227 4.922 4.640 0.093 0.000 0.225 161 D C 1.410 177.600 176.300 -0.184 0.000 1.096 161 D CA 0.292 54.200 54.000 -0.154 0.000 0.844 161 D CB -0.719 40.018 40.800 -0.105 0.000 0.925 161 D HN 0.599 nan 8.370 nan 0.000 0.513 162 G N 0.729 109.315 108.800 -0.357 0.000 2.160 162 G HA2 -0.247 3.769 3.960 0.093 0.000 0.244 162 G HA3 -0.247 3.769 3.960 0.093 0.000 0.244 162 G C -0.189 174.589 174.900 -0.203 0.000 1.022 162 G CA -0.252 44.628 45.100 -0.366 0.000 0.741 162 G HN 0.355 nan 8.290 nan 0.000 0.508 163 Q N -0.885 118.753 119.800 -0.269 0.000 2.241 163 Q HA 0.656 5.052 4.340 0.093 0.000 0.254 163 Q C 0.089 176.109 176.000 0.034 0.000 0.917 163 Q CA -0.844 54.919 55.803 -0.068 0.000 0.919 163 Q CB 1.645 30.334 28.738 -0.082 0.000 1.237 163 Q HN 0.366 nan 8.270 nan 0.000 0.434 164 M N 3.749 123.463 119.600 0.190 0.000 2.152 164 M HA 0.373 4.909 4.480 0.093 0.000 0.354 164 M C -1.471 174.938 176.300 0.181 0.000 1.173 164 M CA 0.017 55.466 55.300 0.248 0.000 1.110 164 M CB 0.007 32.702 32.600 0.159 0.000 1.366 164 M HN 0.513 nan 8.290 nan 0.000 0.415 165 I N 3.614 124.272 120.570 0.147 0.000 2.312 165 I HA 0.275 4.500 4.170 0.093 0.000 0.290 165 I C 0.096 176.286 176.117 0.122 0.000 1.008 165 I CA -0.658 60.701 61.300 0.097 0.000 1.226 165 I CB 1.434 39.425 38.000 -0.014 0.000 1.371 165 I HN 0.598 nan 8.210 nan 0.000 0.468 166 Q N 4.982 124.824 119.800 0.069 0.000 2.289 166 Q HA 0.115 4.510 4.340 0.093 0.000 0.273 166 Q C 0.658 176.565 176.000 -0.154 0.000 1.029 166 Q CA -0.171 55.499 55.803 -0.223 0.000 0.896 166 Q CB 1.162 29.750 28.738 -0.251 0.000 1.182 166 Q HN 0.745 nan 8.270 nan 0.000 0.385 167 V N -0.153 119.655 119.914 -0.177 0.000 3.635 167 V HA 0.388 4.563 4.120 0.093 0.000 0.266 167 V C 0.077 176.108 176.094 -0.106 0.000 1.316 167 V CA 0.241 62.483 62.300 -0.097 0.000 1.060 167 V CB 0.854 32.662 31.823 -0.026 0.000 0.820 167 V HN 0.659 nan 8.190 nan 0.000 0.447 168 D N -0.320 120.010 120.400 -0.117 0.000 2.639 168 D HA 0.648 5.344 4.640 0.093 0.000 0.271 168 D C -0.690 175.587 176.300 -0.039 0.000 1.254 168 D CA 0.731 54.709 54.000 -0.037 0.000 0.810 168 D CB 2.474 43.334 40.800 0.100 0.000 1.351 168 D HN 0.485 nan 8.370 nan 0.000 0.427 169 T N -2.053 112.477 114.554 -0.039 0.000 2.778 169 T HA 0.693 5.099 4.350 0.093 0.000 0.293 169 T C -0.057 174.566 174.700 -0.128 0.000 1.144 169 T CA -0.061 62.015 62.100 -0.041 0.000 1.010 169 T CB 1.192 70.025 68.868 -0.058 0.000 1.325 169 T HN 1.309 nan 8.240 nan 0.000 0.515 170 A N -0.236 122.535 122.820 -0.082 0.000 2.930 170 A HA -0.026 4.349 4.320 0.093 0.000 0.273 170 A C -0.153 177.266 177.584 -0.274 0.000 1.435 170 A CA 0.186 52.136 52.037 -0.145 0.000 0.780 170 A CB -2.791 16.101 19.000 -0.179 0.000 1.034 170 A HN 0.778 nan 8.150 nan 0.000 0.562 171 F N -0.598 119.252 119.950 -0.167 0.000 2.377 171 F HA 0.518 5.093 4.527 0.079 0.000 0.328 171 F C 1.097 176.805 175.800 -0.152 0.000 1.094 171 F CA 0.145 58.036 58.000 -0.181 0.000 1.093 171 F CB 1.154 40.039 39.000 -0.191 0.000 1.214 171 F HN 0.360 nan 8.300 nan 0.000 0.518 172 Q N 3.006 122.890 119.800 0.140 0.000 2.571 172 Q HA 0.236 4.632 4.340 0.093 0.000 0.222 172 Q C -1.152 174.952 176.000 0.173 0.000 1.167 172 Q CA -0.435 55.413 55.803 0.074 0.000 0.966 172 Q CB -0.271 28.518 28.738 0.086 0.000 1.274 172 Q HN 0.659 nan 8.270 nan 0.000 0.552 173 F N 2.874 122.767 119.950 -0.096 0.000 2.659 173 F HA -0.167 4.406 4.527 0.078 0.000 0.368 173 F C -2.285 173.474 175.800 -0.068 0.000 1.083 173 F CA -0.273 57.669 58.000 -0.097 0.000 1.195 173 F CB -0.295 38.644 39.000 -0.103 0.000 1.616 173 F HN 0.441 nan 8.300 nan 0.000 0.801 174 P HA 0.131 nan 4.420 nan 0.000 0.271 174 P C -0.106 177.074 177.300 -0.198 0.000 1.216 174 P CA 0.352 63.292 63.100 -0.267 0.000 0.776 174 P CB 1.980 33.377 31.700 -0.504 0.000 0.881 175 D N 1.764 122.122 120.400 -0.071 0.000 2.874 175 D HA 0.138 4.833 4.640 0.093 0.000 0.165 175 D C 0.619 176.921 176.300 0.004 0.000 1.410 175 D CA 0.159 54.175 54.000 0.026 0.000 1.561 175 D CB 0.115 41.027 40.800 0.188 0.000 1.417 175 D HN 0.379 nan 8.370 nan 0.000 0.196 176 G N 1.003 109.820 108.800 0.028 0.000 2.594 176 G HA2 0.459 4.475 3.960 0.093 0.000 0.243 176 G HA3 0.459 4.475 3.960 0.093 0.000 0.243 176 G C -0.267 174.611 174.900 -0.037 0.000 1.229 176 G CA -0.009 45.099 45.100 0.014 0.000 0.843 176 G HN 0.427 nan 8.290 nan 0.000 0.578 177 I N -0.291 120.258 120.570 -0.036 0.000 2.842 177 I HA 0.671 4.897 4.170 0.093 0.000 0.297 177 I C -0.753 175.326 176.117 -0.063 0.000 1.380 177 I CA -0.795 60.465 61.300 -0.066 0.000 1.018 177 I CB 2.048 40.026 38.000 -0.036 0.000 1.311 177 I HN 0.878 nan 8.210 nan 0.000 0.439 178 A N 5.372 128.122 122.820 -0.116 0.000 2.606 178 A HA 0.809 5.185 4.320 0.093 0.000 0.293 178 A C -2.041 175.506 177.584 -0.062 0.000 1.082 178 A CA -0.531 51.465 52.037 -0.069 0.000 0.685 178 A CB 1.923 20.779 19.000 -0.240 0.000 1.284 178 A HN 0.427 nan 8.150 nan 0.000 0.408 179 V N 1.154 121.088 119.914 0.033 0.000 2.495 179 V HA 0.609 4.785 4.120 0.093 0.000 0.298 179 V C 0.178 176.125 176.094 -0.245 0.000 1.031 179 V CA -0.564 61.605 62.300 -0.218 0.000 0.871 179 V CB 1.626 33.250 31.823 -0.332 0.000 0.988 179 V HN 0.938 nan 8.190 nan 0.000 0.432 180 R N 3.272 123.439 120.500 -0.555 0.000 2.407 180 R HA 0.511 4.907 4.340 0.093 0.000 0.303 180 R C -0.723 175.076 176.300 -0.834 0.000 0.981 180 R CA -0.424 55.163 56.100 -0.856 0.000 0.905 180 R CB 0.781 30.521 30.300 -0.933 0.000 1.099 180 R HN 0.821 nan 8.270 nan 0.000 0.459 181 H N 3.617 122.464 119.070 -0.373 0.000 2.621 181 H HA 0.299 4.911 4.556 0.094 0.000 0.360 181 H C 0.105 175.575 175.328 0.237 0.000 1.163 181 H CA -0.931 55.084 56.048 -0.055 0.000 1.194 181 H CB 1.593 31.261 29.762 -0.157 0.000 1.649 181 H HN 0.330 nan 8.280 nan 0.000 0.532 182 M N 1.348 121.192 119.600 0.406 0.000 2.232 182 M HA -0.036 4.500 4.480 0.093 0.000 0.321 182 M C 1.272 177.661 176.300 0.148 0.000 1.101 182 M CA -0.180 55.212 55.300 0.153 0.000 1.181 182 M CB 0.148 32.729 32.600 -0.032 0.000 1.432 182 M HN 0.544 nan 8.290 nan 0.000 0.457 183 N N 1.772 120.516 118.700 0.074 0.000 2.272 183 N HA -0.175 4.620 4.740 0.093 0.000 0.185 183 N C 0.770 176.316 175.510 0.060 0.000 1.014 183 N CA 1.383 54.470 53.050 0.063 0.000 0.870 183 N CB -0.393 38.108 38.487 0.023 0.000 0.975 183 N HN 0.603 nan 8.380 nan 0.000 0.433 184 D N -1.364 119.068 120.400 0.052 0.000 2.349 184 D HA 0.112 4.807 4.640 0.093 0.000 0.224 184 D C 1.197 177.555 176.300 0.096 0.000 1.029 184 D CA 0.635 54.663 54.000 0.045 0.000 0.879 184 D CB -0.310 40.501 40.800 0.017 0.000 0.906 184 D HN 0.227 nan 8.370 nan 0.000 0.528 185 G N 0.414 109.322 108.800 0.179 0.000 2.176 185 G HA2 -0.308 3.707 3.960 0.093 0.000 0.232 185 G HA3 -0.308 3.707 3.960 0.093 0.000 0.232 185 G C 0.279 175.407 174.900 0.381 0.000 0.986 185 G CA -0.056 45.227 45.100 0.305 0.000 0.643 185 G HN 0.602 nan 8.290 nan 0.000 0.522 186 R N 1.498 122.159 120.500 0.268 0.000 2.389 186 R HA 0.453 4.849 4.340 0.093 0.000 0.295 186 R C -2.356 174.120 176.300 0.293 0.000 1.075 186 R CA -1.397 54.850 56.100 0.245 0.000 1.005 186 R CB 0.582 30.960 30.300 0.129 0.000 0.987 186 R HN 0.082 nan 8.270 nan 0.000 0.452 187 P HA 0.041 nan 4.420 nan 0.000 0.276 187 P C -1.176 176.130 177.300 0.010 0.000 1.230 187 P CA 0.223 63.263 63.100 -0.100 0.000 0.776 187 P CB 0.288 31.940 31.700 -0.080 0.000 0.888 188 Y N 0.668 120.803 120.300 -0.275 0.000 2.563 188 Y HA 0.415 5.022 4.550 0.094 0.000 0.273 188 Y C -0.131 175.648 175.900 -0.201 0.000 1.034 188 Y CA -0.277 57.717 58.100 -0.178 0.000 1.217 188 Y CB 0.350 38.749 38.460 -0.101 0.000 1.380 188 Y HN 0.290 nan 8.280 nan 0.000 0.568 189 Q N 1.553 120.901 119.800 -0.753 0.000 2.359 189 Q HA 0.558 4.954 4.340 0.093 0.000 0.274 189 Q C -2.348 173.324 176.000 -0.546 0.000 1.074 189 Q CA -1.173 54.286 55.803 -0.574 0.000 0.810 189 Q CB 2.740 31.083 28.738 -0.658 0.000 1.342 189 Q HN 0.379 nan 8.270 nan 0.000 0.427 190 L N 4.305 125.266 121.223 -0.436 0.000 2.322 190 L HA 0.571 4.966 4.340 0.093 0.000 0.281 190 L C -1.512 175.187 176.870 -0.285 0.000 1.014 190 L CA -0.487 54.091 54.840 -0.436 0.000 0.815 190 L CB 1.459 43.199 42.059 -0.532 0.000 1.247 190 L HN 0.598 nan 8.230 nan 0.000 0.421 191 I N 5.890 126.270 120.570 -0.317 0.000 2.441 191 I HA 0.510 4.736 4.170 0.093 0.000 0.295 191 I C -0.599 175.397 176.117 -0.202 0.000 0.994 191 I CA -0.666 60.418 61.300 -0.359 0.000 1.144 191 I CB 1.799 39.445 38.000 -0.591 0.000 1.314 191 I HN 0.267 nan 8.210 nan 0.000 0.445 192 V N 4.699 124.553 119.914 -0.100 0.000 2.577 192 V HA 0.628 4.804 4.120 0.093 0.000 0.303 192 V C 0.251 176.334 176.094 -0.019 0.000 1.042 192 V CA -0.858 61.391 62.300 -0.085 0.000 0.872 192 V CB 1.842 33.588 31.823 -0.128 0.000 0.998 192 V HN 0.874 nan 8.190 nan 0.000 0.423 193 A N 3.429 126.225 122.820 -0.040 0.000 2.363 193 A HA 0.626 5.001 4.320 0.093 0.000 0.270 193 A C 0.002 177.634 177.584 0.080 0.000 1.121 193 A CA -0.239 51.821 52.037 0.039 0.000 0.800 193 A CB 0.419 19.442 19.000 0.039 0.000 1.052 193 A HN 0.878 nan 8.150 nan 0.000 0.493 194 E N 2.346 122.674 120.200 0.214 0.000 2.141 194 E HA 0.277 4.683 4.350 0.093 0.000 0.259 194 E C 0.350 177.078 176.600 0.213 0.000 0.883 194 E CA -0.363 56.200 56.400 0.271 0.000 0.744 194 E CB 0.777 30.814 29.700 0.561 0.000 1.150 194 E HN 0.730 nan 8.360 nan 0.000 0.420 195 T N 4.677 119.345 114.554 0.190 0.000 2.569 195 T HA -0.086 4.320 4.350 0.093 0.000 0.263 195 T C -1.088 173.649 174.700 0.062 0.000 1.074 195 T CA 1.314 63.480 62.100 0.110 0.000 1.176 195 T CB -0.691 68.200 68.868 0.039 0.000 0.863 195 T HN 0.525 nan 8.240 nan 0.000 0.410 196 P HA -0.024 nan 4.420 nan 0.000 0.223 196 P C 1.356 178.676 177.300 0.035 0.000 1.151 196 P CA 1.264 64.364 63.100 0.001 0.000 0.787 196 P CB -0.484 31.207 31.700 -0.015 0.000 0.788 197 T N -4.111 110.499 114.554 0.094 0.000 3.129 197 T HA 0.109 4.514 4.350 0.093 0.000 0.251 197 T C 0.833 175.584 174.700 0.085 0.000 1.117 197 T CA -0.160 62.004 62.100 0.106 0.000 1.034 197 T CB -0.692 68.287 68.868 0.186 0.000 0.968 197 T HN -0.097 nan 8.240 nan 0.000 0.526 198 K N 0.594 121.037 120.400 0.072 0.000 3.069 198 K HA -0.133 4.242 4.320 0.093 0.000 0.267 198 K C -0.537 176.100 176.600 0.061 0.000 1.082 198 K CA 0.882 57.211 56.287 0.070 0.000 0.782 198 K CB -1.947 30.584 32.500 0.052 0.000 1.230 198 K HN 0.622 nan 8.250 nan 0.000 0.488 199 K N 0.176 120.593 120.400 0.028 0.000 2.340 199 K HA 0.634 5.010 4.320 0.093 0.000 0.244 199 K C 0.155 176.685 176.600 -0.117 0.000 0.973 199 K CA -0.928 55.270 56.287 -0.149 0.000 0.828 199 K CB 1.659 33.943 32.500 -0.360 0.000 1.226 199 K HN -0.059 nan 8.250 nan 0.000 0.437 200 L N 1.627 122.703 121.223 -0.244 0.000 2.322 200 L HA 0.480 4.875 4.340 0.093 0.000 0.281 200 L C -1.127 175.631 176.870 -0.186 0.000 1.014 200 L CA -0.800 53.962 54.840 -0.129 0.000 0.815 200 L CB 0.870 42.854 42.059 -0.124 0.000 1.247 200 L HN 0.489 nan 8.230 nan 0.000 0.421 201 W N 1.497 122.761 121.300 -0.059 0.000 2.570 201 W HA 0.561 5.229 4.660 0.014 0.000 0.337 201 W C 0.213 176.605 176.519 -0.211 0.000 1.067 201 W CA -0.298 56.999 57.345 -0.081 0.000 1.229 201 W CB 2.066 31.529 29.460 0.006 0.000 1.355 201 W HN 0.453 nan 8.180 nan 0.000 0.555 202 S N 1.264 116.952 115.700 -0.021 0.000 2.566 202 S HA 0.790 5.315 4.470 0.093 0.000 0.298 202 S C -1.480 172.962 174.600 -0.264 0.000 1.083 202 S CA -0.746 57.338 58.200 -0.194 0.000 0.978 202 S CB 1.555 64.605 63.200 -0.250 0.000 1.073 202 S HN 0.384 nan 8.310 nan 0.000 0.491 203 Y N -0.594 119.642 120.300 -0.107 0.000 2.581 203 Y HA 0.480 5.087 4.550 0.095 0.000 0.345 203 Y C -0.549 175.271 175.900 -0.133 0.000 1.036 203 Y CA -1.109 56.945 58.100 -0.077 0.000 1.042 203 Y CB 1.273 39.671 38.460 -0.103 0.000 1.289 203 Y HN 0.573 nan 8.280 nan 0.000 0.471 204 D N 1.870 122.338 120.400 0.114 0.000 2.264 204 D HA 0.319 5.015 4.640 0.093 0.000 0.250 204 D C -0.441 175.856 176.300 -0.006 0.000 1.113 204 D CA 0.091 54.118 54.000 0.045 0.000 0.871 204 D CB 1.222 42.070 40.800 0.080 0.000 1.167 204 D HN 0.370 nan 8.370 nan 0.000 0.447 205 I N 3.419 123.941 120.570 -0.080 0.000 2.301 205 I HA 0.037 4.262 4.170 0.093 0.000 0.292 205 I C 1.493 177.620 176.117 0.017 0.000 1.046 205 I CA -0.338 60.898 61.300 -0.107 0.000 1.282 205 I CB 0.908 38.761 38.000 -0.245 0.000 1.409 205 I HN 0.008 nan 8.210 nan 0.000 0.484 206 K N 4.406 124.836 120.400 0.050 0.000 2.356 206 K HA 0.353 4.728 4.320 0.093 0.000 0.195 206 K C 0.610 177.257 176.600 0.077 0.000 1.037 206 K CA 0.042 56.367 56.287 0.063 0.000 1.014 206 K CB 0.787 33.322 32.500 0.059 0.000 0.815 206 K HN 0.857 nan 8.250 nan 0.000 0.507 207 G N 0.901 109.768 108.800 0.111 0.000 2.322 207 G HA2 0.178 4.194 3.960 0.093 0.000 0.295 207 G HA3 0.178 4.194 3.960 0.093 0.000 0.295 207 G C -3.201 171.803 174.900 0.174 0.000 1.369 207 G CA -1.027 44.142 45.100 0.116 0.000 0.821 207 G HN -0.311 nan 8.290 nan 0.000 0.536 208 P HA 0.343 nan 4.420 nan 0.000 0.260 208 P C 0.739 178.039 177.300 0.000 0.000 1.185 208 P CA 1.856 64.984 63.100 0.047 0.000 0.763 208 P CB 1.078 32.757 31.700 -0.035 0.000 0.776 209 A N 2.686 125.440 122.820 -0.111 0.000 2.861 209 A HA -0.274 4.102 4.320 0.093 0.000 0.261 209 A C -0.046 177.602 177.584 0.107 0.000 1.351 209 A CA 1.275 53.232 52.037 -0.132 0.000 0.904 209 A CB -2.462 16.431 19.000 -0.178 0.000 1.076 209 A HN 0.563 nan 8.150 nan 0.000 0.729 210 K N 0.374 120.914 120.400 0.234 0.000 2.507 210 K HA 0.693 5.069 4.320 0.093 0.000 0.253 210 K C -0.182 176.496 176.600 0.129 0.000 0.969 210 K CA 0.122 56.493 56.287 0.140 0.000 0.908 210 K CB 1.321 33.875 32.500 0.091 0.000 1.127 210 K HN 0.685 nan 8.250 nan 0.000 0.437 211 I N -1.507 119.099 120.570 0.060 0.000 2.646 211 I HA 0.605 4.831 4.170 0.093 0.000 0.299 211 I C -0.602 175.551 176.117 0.060 0.000 1.036 211 I CA -0.780 60.506 61.300 -0.023 0.000 1.074 211 I CB 2.165 39.986 38.000 -0.299 0.000 1.258 211 I HN 0.435 nan 8.210 nan 0.000 0.430 212 E N 2.283 122.565 120.200 0.136 0.000 2.456 212 E HA 0.403 4.809 4.350 0.093 0.000 0.276 212 E C -1.092 175.627 176.600 0.199 0.000 0.981 212 E CA -1.080 55.415 56.400 0.158 0.000 0.814 212 E CB 1.258 31.015 29.700 0.095 0.000 1.382 212 E HN 0.704 nan 8.360 nan 0.000 0.459 213 N N 1.618 120.401 118.700 0.138 0.000 2.727 213 N HA -0.179 4.617 4.740 0.093 0.000 0.251 213 N C -0.914 174.629 175.510 0.056 0.000 1.040 213 N CA 0.805 53.913 53.050 0.095 0.000 0.712 213 N CB -1.011 37.526 38.487 0.083 0.000 0.912 213 N HN 0.430 nan 8.380 nan 0.000 0.545 214 K N 1.121 121.532 120.400 0.018 0.000 2.451 214 K HA 0.093 4.468 4.320 0.093 0.000 0.280 214 K C -0.191 176.420 176.600 0.018 0.000 1.020 214 K CA 0.523 56.689 56.287 -0.201 0.000 1.008 214 K CB 0.478 32.863 32.500 -0.192 0.000 0.917 214 K HN 0.138 nan 8.250 nan 0.000 0.478 215 K N 2.474 122.918 120.400 0.073 0.000 2.527 215 K HA 0.223 4.599 4.320 0.093 0.000 0.260 215 K C -1.305 175.304 176.600 0.015 0.000 0.937 215 K CA -0.990 55.360 56.287 0.104 0.000 0.826 215 K CB 2.227 34.764 32.500 0.061 0.000 1.359 215 K HN 0.200 nan 8.250 nan 0.000 0.434 216 V N 2.568 122.317 119.914 -0.276 0.000 2.397 216 V HA 0.002 4.177 4.120 0.093 0.000 0.262 216 V C 0.248 176.145 176.094 -0.328 0.000 1.047 216 V CA 0.212 62.111 62.300 -0.668 0.000 1.003 216 V CB 0.013 31.415 31.823 -0.701 0.000 1.037 216 V HN 0.854 nan 8.190 nan 0.000 0.480 217 W N 4.817 125.830 121.300 -0.478 0.000 2.683 217 W HA 0.470 5.179 4.660 0.082 0.000 0.267 217 W C 0.967 177.253 176.519 -0.389 0.000 1.243 217 W CA 0.633 57.778 57.345 -0.333 0.000 1.380 217 W CB 0.463 29.766 29.460 -0.261 0.000 1.063 217 W HN 0.609 nan 8.180 nan 0.000 0.599 218 G N -0.083 108.499 108.800 -0.363 0.000 2.696 218 G HA2 0.400 4.415 3.960 0.093 0.000 0.295 218 G HA3 0.400 4.415 3.960 0.093 0.000 0.295 218 G C -2.075 172.480 174.900 -0.575 0.000 1.398 218 G CA -0.683 44.097 45.100 -0.533 0.000 0.920 218 G HN 0.037 nan 8.290 nan 0.000 0.492 219 H N 1.435 120.522 119.070 0.028 0.000 2.505 219 H HA 0.332 4.935 4.556 0.078 0.000 0.338 219 H C -0.329 175.137 175.328 0.229 0.000 1.057 219 H CA -0.470 55.618 56.048 0.067 0.000 1.202 219 H CB 2.088 31.859 29.762 0.015 0.000 1.466 219 H HN 0.176 nan 8.280 nan 0.000 0.499 220 I N 5.457 126.187 120.570 0.266 0.000 2.325 220 I HA 0.163 4.389 4.170 0.093 0.000 0.291 220 I C -2.021 174.209 176.117 0.190 0.000 1.019 220 I CA -2.412 59.051 61.300 0.273 0.000 1.302 220 I CB 0.810 38.943 38.000 0.220 0.000 1.401 220 I HN 0.237 nan 8.210 nan 0.000 0.485 221 P HA 0.332 nan 4.420 nan 0.000 0.269 221 P C 0.141 177.547 177.300 0.178 0.000 1.209 221 P CA 0.378 63.539 63.100 0.102 0.000 0.776 221 P CB 0.603 32.313 31.700 0.016 0.000 0.876 222 G N 1.059 109.937 108.800 0.130 0.000 2.629 222 G HA2 0.034 4.050 3.960 0.093 0.000 0.686 222 G HA3 0.034 4.050 3.960 0.093 0.000 0.686 222 G C 0.145 175.081 174.900 0.060 0.000 1.232 222 G CA -0.111 45.114 45.100 0.208 0.000 0.803 222 G HN 0.639 nan 8.290 nan 0.000 0.638 223 T N -1.924 112.677 114.554 0.077 0.000 3.084 223 T HA 0.340 4.745 4.350 0.093 0.000 0.270 223 T C 0.953 175.639 174.700 -0.025 0.000 1.008 223 T CA 0.763 62.850 62.100 -0.021 0.000 0.900 223 T CB -0.251 68.625 68.868 0.014 0.000 1.084 223 T HN 1.388 nan 8.240 nan 0.000 0.538 224 H N 0.949 120.052 119.070 0.056 0.000 2.895 224 H HA 0.297 4.918 4.556 0.107 0.000 0.371 224 H C -0.358 175.032 175.328 0.104 0.000 1.219 224 H CA -0.171 55.921 56.048 0.074 0.000 1.431 224 H CB 0.455 30.264 29.762 0.079 0.000 1.414 224 H HN 0.027 nan 8.280 nan 0.000 0.617 225 E N 0.698 121.009 120.200 0.185 0.000 2.344 225 E HA 0.341 4.746 4.350 0.093 0.000 0.270 225 E C 0.931 177.738 176.600 0.344 0.000 1.021 225 E CA 0.939 57.435 56.400 0.160 0.000 0.887 225 E CB 0.927 30.741 29.700 0.190 0.000 0.997 225 E HN 0.917 nan 8.360 nan 0.000 0.429 226 G N 1.222 110.128 108.800 0.177 0.000 2.295 226 G HA2 0.358 4.374 3.960 0.093 0.000 0.195 226 G HA3 0.358 4.374 3.960 0.093 0.000 0.195 226 G C 0.057 175.030 174.900 0.121 0.000 1.269 226 G CA -0.015 45.265 45.100 0.301 0.000 1.170 226 G HN 1.040 nan 8.290 nan 0.000 0.511 227 G N -1.570 107.411 108.800 0.301 0.000 2.325 227 G HA2 0.580 4.596 3.960 0.093 0.000 0.285 227 G HA3 0.580 4.596 3.960 0.093 0.000 0.285 227 G C 0.172 175.219 174.900 0.245 0.000 1.303 227 G CA 1.013 46.240 45.100 0.211 0.000 0.970 227 G HN 2.470 nan 8.290 nan 0.000 0.490 228 A N -0.126 122.808 122.820 0.189 0.000 2.520 228 A HA 0.528 4.903 4.320 0.093 0.000 0.245 228 A C 0.665 178.341 177.584 0.153 0.000 1.072 228 A CA 1.612 53.756 52.037 0.179 0.000 0.761 228 A CB 0.470 19.551 19.000 0.136 0.000 1.004 228 A HN 0.878 nan 8.150 nan 0.000 0.499 229 D N 1.529 122.029 120.400 0.166 0.000 3.300 229 D HA 0.363 5.058 4.640 0.093 0.000 0.214 229 D C 0.989 177.365 176.300 0.127 0.000 1.227 229 D CA 0.825 54.912 54.000 0.145 0.000 1.341 229 D CB 0.058 40.967 40.800 0.180 0.000 0.921 229 D HN 0.670 nan 8.370 nan 0.000 0.175 230 G N 0.281 109.165 108.800 0.140 0.000 2.537 230 G HA2 0.574 4.590 3.960 0.093 0.000 0.273 230 G HA3 0.574 4.590 3.960 0.093 0.000 0.273 230 G C 0.054 175.015 174.900 0.102 0.000 1.189 230 G CA -0.182 44.991 45.100 0.121 0.000 0.881 230 G HN 0.479 nan 8.290 nan 0.000 0.535 231 M N -0.438 119.204 119.600 0.069 0.000 2.622 231 M HA 0.741 5.276 4.480 0.093 0.000 0.276 231 M C -2.119 174.187 176.300 0.011 0.000 1.265 231 M CA -1.012 54.296 55.300 0.013 0.000 0.850 231 M CB 2.876 35.424 32.600 -0.086 0.000 1.720 231 M HN 0.343 nan 8.290 nan 0.000 0.465 232 D N 0.243 120.622 120.400 -0.035 0.000 2.648 232 D HA 0.497 5.193 4.640 0.093 0.000 0.244 232 D C -1.985 174.303 176.300 -0.021 0.000 1.244 232 D CA -0.210 53.805 54.000 0.026 0.000 0.772 232 D CB 2.286 43.220 40.800 0.225 0.000 1.379 232 D HN 0.510 nan 8.370 nan 0.000 0.428 233 F N 1.438 121.471 119.950 0.138 0.000 2.379 233 F HA 0.213 4.797 4.527 0.094 0.000 0.332 233 F C 1.192 177.030 175.800 0.062 0.000 1.096 233 F CA -0.447 57.621 58.000 0.112 0.000 1.105 233 F CB 0.877 39.910 39.000 0.054 0.000 1.189 233 F HN 0.151 nan 8.300 nan 0.000 0.515 234 D N 0.477 121.071 120.400 0.323 0.000 2.466 234 D HA 0.089 4.785 4.640 0.093 0.000 0.262 234 D C 0.667 177.018 176.300 0.084 0.000 1.177 234 D CA -0.485 53.561 54.000 0.076 0.000 1.035 234 D CB 0.193 41.248 40.800 0.425 0.000 1.105 234 D HN 0.735 nan 8.370 nan 0.000 0.551 235 E N -1.135 119.071 120.200 0.009 0.000 2.418 235 E HA -0.130 4.276 4.350 0.093 0.000 0.197 235 E C -0.098 176.541 176.600 0.066 0.000 1.026 235 E CA 0.589 56.999 56.400 0.017 0.000 0.862 235 E CB -0.205 29.486 29.700 -0.015 0.000 0.799 235 E HN 0.268 nan 8.360 nan 0.000 0.518 236 D N 0.772 121.246 120.400 0.123 0.000 2.368 236 D HA 0.069 4.765 4.640 0.093 0.000 0.218 236 D C -0.289 176.103 176.300 0.153 0.000 1.112 236 D CA -0.081 53.994 54.000 0.125 0.000 0.834 236 D CB 0.194 41.079 40.800 0.142 0.000 0.953 236 D HN 0.080 nan 8.370 nan 0.000 0.505 237 N N 0.419 119.215 118.700 0.160 0.000 2.782 237 N HA -0.195 4.600 4.740 0.093 0.000 0.251 237 N C -0.765 175.011 175.510 0.444 0.000 1.101 237 N CA 0.417 53.562 53.050 0.159 0.000 0.764 237 N CB -2.032 36.424 38.487 -0.051 0.000 1.122 237 N HN 0.402 nan 8.380 nan 0.000 0.561 238 N N 0.512 119.485 118.700 0.455 0.000 2.530 238 N HA 0.370 5.165 4.740 0.093 0.000 0.273 238 N C -0.080 175.731 175.510 0.501 0.000 1.173 238 N CA -0.384 52.953 53.050 0.479 0.000 0.967 238 N CB 0.942 39.699 38.487 0.451 0.000 1.109 238 N HN 0.138 nan 8.380 nan 0.000 0.453 239 L N 2.916 124.380 121.223 0.402 0.000 2.272 239 L HA 0.458 4.853 4.340 0.093 0.000 0.289 239 L C -1.495 175.466 176.870 0.152 0.000 1.032 239 L CA -0.501 54.376 54.840 0.063 0.000 0.810 239 L CB 0.712 42.721 42.059 -0.084 0.000 1.205 239 L HN 0.411 nan 8.230 nan 0.000 0.422 240 L N 5.863 127.106 121.223 0.032 0.000 2.309 240 L HA 0.664 5.060 4.340 0.093 0.000 0.282 240 L C -0.670 176.235 176.870 0.059 0.000 1.036 240 L CA -0.236 54.612 54.840 0.013 0.000 0.806 240 L CB 1.887 43.869 42.059 -0.129 0.000 1.220 240 L HN 0.325 nan 8.230 nan 0.000 0.429 241 V N 2.413 122.404 119.914 0.127 0.000 2.569 241 V HA 0.633 4.809 4.120 0.093 0.000 0.301 241 V C 0.038 176.228 176.094 0.160 0.000 1.044 241 V CA -1.094 61.299 62.300 0.156 0.000 0.874 241 V CB 1.708 33.689 31.823 0.263 0.000 1.002 241 V HN 0.839 nan 8.190 nan 0.000 0.424 242 A N 3.601 126.516 122.820 0.158 0.000 2.492 242 A HA 0.310 4.686 4.320 0.093 0.000 0.254 242 A C 0.347 178.058 177.584 0.212 0.000 1.091 242 A CA 0.127 52.272 52.037 0.179 0.000 0.768 242 A CB -0.274 18.845 19.000 0.197 0.000 1.028 242 A HN 0.951 nan 8.150 nan 0.000 0.498 243 N N 2.769 121.591 118.700 0.204 0.000 2.707 243 N HA 0.191 4.986 4.740 0.093 0.000 0.235 243 N C -0.725 174.954 175.510 0.282 0.000 1.028 243 N CA -0.536 52.669 53.050 0.259 0.000 0.906 243 N CB 0.290 38.908 38.487 0.219 0.000 1.131 243 N HN 0.763 nan 8.380 nan 0.000 0.509 244 W N 3.877 125.257 121.300 0.132 0.000 2.322 244 W HA 0.224 4.941 4.660 0.095 0.000 0.328 244 W C 1.288 177.890 176.519 0.138 0.000 1.395 244 W CA 1.677 59.082 57.345 0.100 0.000 1.267 244 W CB 0.440 29.956 29.460 0.092 0.000 1.259 244 W HN 0.759 nan 8.180 nan 0.000 0.560 245 G N 2.294 111.012 108.800 -0.135 0.000 2.217 245 G HA2 -0.382 3.634 3.960 0.093 0.000 0.246 245 G HA3 -0.382 3.634 3.960 0.093 0.000 0.246 245 G C 0.998 175.611 174.900 -0.478 0.000 0.990 245 G CA 0.580 45.574 45.100 -0.177 0.000 0.627 245 G HN 1.090 nan 8.290 nan 0.000 0.522 246 S N -0.578 114.797 115.700 -0.543 0.000 2.524 246 S HA 0.448 4.973 4.470 0.093 0.000 0.215 246 S C 1.573 176.071 174.600 -0.171 0.000 0.986 246 S CA 1.263 59.144 58.200 -0.531 0.000 0.911 246 S CB 0.043 63.015 63.200 -0.381 0.000 0.805 246 S HN 1.557 nan 8.310 nan 0.000 0.501 247 S N 0.160 115.708 115.700 -0.253 0.000 3.261 247 S HA -0.166 4.360 4.470 0.093 0.000 0.287 247 S C -0.275 173.968 174.600 -0.595 0.000 1.281 247 S CA 1.405 59.358 58.200 -0.413 0.000 1.053 247 S CB -1.948 60.979 63.200 -0.454 0.000 1.251 247 S HN 0.928 nan 8.310 nan 0.000 0.659 248 H N -1.180 117.739 119.070 -0.250 0.000 2.865 248 H HA 0.740 5.352 4.556 0.093 0.000 0.372 248 H C -0.160 175.103 175.328 -0.109 0.000 1.173 248 H CA -0.653 55.272 56.048 -0.204 0.000 1.147 248 H CB 0.833 30.503 29.762 -0.152 0.000 1.805 248 H HN 0.184 nan 8.280 nan 0.000 0.553 249 I N 2.226 122.816 120.570 0.034 0.000 2.354 249 I HA 0.177 4.403 4.170 0.093 0.000 0.292 249 I C -0.289 175.849 176.117 0.036 0.000 0.989 249 I CA -0.685 60.647 61.300 0.054 0.000 1.188 249 I CB 1.065 39.088 38.000 0.037 0.000 1.342 249 I HN 0.400 nan 8.210 nan 0.000 0.457 250 E N 5.821 126.048 120.200 0.046 0.000 2.277 250 E HA 0.412 4.818 4.350 0.093 0.000 0.274 250 E C -0.829 175.725 176.600 -0.076 0.000 1.022 250 E CA -0.585 55.779 56.400 -0.060 0.000 0.853 250 E CB 2.304 31.969 29.700 -0.058 0.000 1.086 250 E HN 0.180 nan 8.360 nan 0.000 0.397 251 V N 3.644 123.446 119.914 -0.186 0.000 2.378 251 V HA 0.323 4.499 4.120 0.093 0.000 0.288 251 V C -0.649 175.350 176.094 -0.159 0.000 1.016 251 V CA -0.645 61.618 62.300 -0.062 0.000 0.840 251 V CB 0.191 32.044 31.823 0.050 0.000 0.994 251 V HN 0.451 nan 8.190 nan 0.000 0.431 252 F N 2.339 122.371 119.950 0.137 0.000 2.422 252 F HA 0.735 5.317 4.527 0.092 0.000 0.333 252 F C 1.154 177.079 175.800 0.208 0.000 1.095 252 F CA -0.207 57.878 58.000 0.141 0.000 1.038 252 F CB 1.557 40.681 39.000 0.207 0.000 1.156 252 F HN 0.580 nan 8.300 nan 0.000 0.483 253 G N 1.909 110.890 108.800 0.301 0.000 2.621 253 G HA2 0.305 4.321 3.960 0.093 0.000 0.271 253 G HA3 0.305 4.321 3.960 0.093 0.000 0.271 253 G C -2.045 173.069 174.900 0.355 0.000 1.236 253 G CA -1.197 44.069 45.100 0.277 0.000 0.958 253 G HN 0.436 nan 8.290 nan 0.000 0.512 254 P HA 0.006 nan 4.420 nan 0.000 0.225 254 P C 0.695 178.224 177.300 0.382 0.000 1.148 254 P CA 0.942 64.267 63.100 0.376 0.000 0.779 254 P CB 0.319 32.166 31.700 0.246 0.000 0.780 255 D N -1.341 119.171 120.400 0.188 0.000 2.349 255 D HA 0.174 4.870 4.640 0.093 0.000 0.214 255 D C 1.444 177.532 176.300 -0.352 0.000 1.063 255 D CA 0.700 54.727 54.000 0.046 0.000 0.847 255 D CB 0.197 41.009 40.800 0.020 0.000 0.933 255 D HN 0.068 nan 8.370 nan 0.000 0.513 256 G N 0.671 109.100 108.800 -0.617 0.000 2.562 256 G HA2 -0.004 4.012 3.960 0.093 0.000 0.250 256 G HA3 -0.004 4.012 3.960 0.093 0.000 0.250 256 G C 0.706 175.249 174.900 -0.595 0.000 1.269 256 G CA -0.066 44.107 45.100 -1.545 0.000 0.919 256 G HN 0.901 nan 8.290 nan 0.000 0.574 257 G N -2.001 106.460 108.800 -0.563 0.000 2.596 257 G HA2 0.075 4.090 3.960 0.093 0.000 0.258 257 G HA3 0.075 4.090 3.960 0.093 0.000 0.258 257 G C 0.168 175.141 174.900 0.122 0.000 1.207 257 G CA 1.051 46.062 45.100 -0.148 0.000 0.954 257 G HN 1.562 nan 8.290 nan 0.000 0.551 258 Q N 1.638 121.496 119.800 0.096 0.000 2.221 258 Q HA 0.527 4.923 4.340 0.093 0.000 0.242 258 Q C -2.284 173.645 176.000 -0.118 0.000 0.940 258 Q CA -1.538 54.316 55.803 0.085 0.000 0.896 258 Q CB 1.015 29.753 28.738 -0.000 0.000 1.226 258 Q HN 0.343 nan 8.270 nan 0.000 0.463 259 P HA 0.003 nan 4.420 nan 0.000 0.267 259 P C 0.281 177.392 177.300 -0.315 0.000 1.200 259 P CA 0.039 62.665 63.100 -0.791 0.000 0.772 259 P CB 0.657 31.931 31.700 -0.710 0.000 0.855 260 K N 1.253 121.528 120.400 -0.208 0.000 2.356 260 K HA 0.233 4.608 4.320 0.093 0.000 0.195 260 K C 0.755 177.332 176.600 -0.038 0.000 1.037 260 K CA 0.691 56.936 56.287 -0.070 0.000 1.014 260 K CB 0.154 32.660 32.500 0.011 0.000 0.815 260 K HN 0.517 nan 8.250 nan 0.000 0.507 261 M N 0.117 119.686 119.600 -0.051 0.000 2.534 261 M HA 0.305 4.841 4.480 0.093 0.000 0.280 261 M C -1.805 174.476 176.300 -0.031 0.000 1.217 261 M CA -0.530 54.777 55.300 0.012 0.000 0.893 261 M CB 2.031 34.717 32.600 0.143 0.000 1.730 261 M HN -0.181 nan 8.290 nan 0.000 0.483 262 R N 2.852 123.348 120.500 -0.006 0.000 2.803 262 R HA 0.753 5.149 4.340 0.093 0.000 0.276 262 R C -1.363 174.995 176.300 0.096 0.000 0.978 262 R CA -0.837 55.267 56.100 0.008 0.000 0.939 262 R CB 2.136 32.393 30.300 -0.072 0.000 1.179 262 R HN 0.639 nan 8.270 nan 0.000 0.472 263 I N 2.095 122.715 120.570 0.083 0.000 2.355 263 I HA 0.298 4.524 4.170 0.093 0.000 0.288 263 I C -0.020 176.026 176.117 -0.119 0.000 0.999 263 I CA -0.920 60.379 61.300 -0.001 0.000 1.163 263 I CB 1.514 39.458 38.000 -0.093 0.000 1.316 263 I HN 0.289 nan 8.210 nan 0.000 0.454 264 R N 5.388 125.762 120.500 -0.210 0.000 2.401 264 R HA 0.331 4.726 4.340 0.093 0.000 0.299 264 R C -1.200 174.675 176.300 -0.708 0.000 1.064 264 R CA 0.111 55.858 56.100 -0.588 0.000 1.000 264 R CB 0.266 30.303 30.300 -0.437 0.000 0.973 264 R HN 0.659 nan 8.270 nan 0.000 0.438 265 C N 6.794 125.470 119.300 -1.041 0.000 2.397 265 C HA 0.495 5.011 4.460 0.093 0.000 0.343 265 C C -1.644 172.403 174.990 -1.571 0.000 1.188 265 C CA -1.308 56.666 59.018 -1.739 0.000 1.992 265 C CB 1.889 28.384 27.740 -2.075 0.000 2.358 265 C HN 0.751 nan 8.230 nan 0.000 0.518 266 P HA 0.213 nan 4.420 nan 0.000 0.235 266 P C -0.876 175.987 177.300 -0.728 0.000 1.725 266 P CA 0.391 62.892 63.100 -0.999 0.000 0.894 266 P CB -0.553 30.666 31.700 -0.802 0.000 1.704 267 F N -3.717 115.890 119.950 -0.571 0.000 2.746 267 F HA 0.391 4.972 4.527 0.091 0.000 0.311 267 F C 0.850 176.412 175.800 -0.398 0.000 1.135 267 F CA -1.187 56.565 58.000 -0.414 0.000 0.954 267 F CB 0.652 39.430 39.000 -0.371 0.000 1.276 267 F HN -0.250 nan 8.300 nan 0.000 0.440 268 E N 0.289 120.422 120.200 -0.112 0.000 2.385 268 E HA 0.143 4.549 4.350 0.093 0.000 0.194 268 E C -0.159 176.252 176.600 -0.316 0.000 1.013 268 E CA 0.537 56.790 56.400 -0.245 0.000 0.866 268 E CB 0.278 29.829 29.700 -0.248 0.000 0.832 268 E HN 0.603 nan 8.360 nan 0.000 0.500 269 K N 1.887 122.129 120.400 -0.264 0.000 3.084 269 K HA 0.260 4.635 4.320 0.093 0.000 0.172 269 K C -2.650 173.785 176.600 -0.275 0.000 1.078 269 K CA -1.800 54.107 56.287 -0.633 0.000 0.875 269 K CB 1.620 33.480 32.500 -1.067 0.000 1.064 269 K HN 0.055 nan 8.250 nan 0.000 0.597 270 P HA -0.049 nan 4.420 nan 0.000 0.268 270 P C 0.331 177.715 177.300 0.140 0.000 1.204 270 P CA 0.338 63.553 63.100 0.191 0.000 0.768 270 P CB 1.555 33.406 31.700 0.250 0.000 0.842 271 S N 2.006 117.751 115.700 0.076 0.000 2.599 271 S HA 0.160 4.685 4.470 0.093 0.000 0.236 271 S C 0.521 175.214 174.600 0.156 0.000 1.077 271 S CA 0.044 58.305 58.200 0.102 0.000 0.906 271 S CB -0.120 62.916 63.200 -0.274 0.000 0.804 271 S HN 0.594 nan 8.310 nan 0.000 0.497 272 N N -0.668 118.134 118.700 0.169 0.000 3.116 272 N HA 0.579 5.375 4.740 0.093 0.000 0.244 272 N C -2.470 173.183 175.510 0.239 0.000 1.485 272 N CA -0.771 52.396 53.050 0.195 0.000 0.884 272 N CB 1.601 40.196 38.487 0.180 0.000 1.415 272 N HN 0.271 nan 8.380 nan 0.000 0.524 273 L N -1.287 120.088 121.223 0.253 0.000 2.568 273 L HA 0.738 5.134 4.340 0.093 0.000 0.257 273 L C -1.481 175.611 176.870 0.370 0.000 1.024 273 L CA -0.660 54.347 54.840 0.278 0.000 0.854 273 L CB 1.814 43.980 42.059 0.178 0.000 1.460 273 L HN 0.693 nan 8.230 nan 0.000 0.409 274 H N -0.438 118.770 119.070 0.231 0.000 3.123 274 H HA 0.660 5.271 4.556 0.092 0.000 0.346 274 H C -1.738 173.786 175.328 0.328 0.000 1.138 274 H CA -0.420 55.826 56.048 0.330 0.000 1.273 274 H CB 1.338 31.360 29.762 0.434 0.000 1.926 274 H HN 0.580 nan 8.280 nan 0.000 0.524 275 F N 2.484 122.509 119.950 0.124 0.000 2.418 275 F HA 0.227 4.809 4.527 0.091 0.000 0.341 275 F C 0.878 176.810 175.800 0.220 0.000 1.120 275 F CA -0.032 58.059 58.000 0.152 0.000 1.232 275 F CB 0.729 39.749 39.000 0.034 0.000 1.175 275 F HN 0.317 nan 8.300 nan 0.000 0.569 276 K N 4.443 125.004 120.400 0.267 0.000 2.234 276 K HA 0.311 4.687 4.320 0.093 0.000 0.282 276 K C -2.600 173.894 176.600 -0.176 0.000 1.039 276 K CA -1.776 54.269 56.287 -0.402 0.000 0.928 276 K CB 0.785 33.049 32.500 -0.393 0.000 1.039 276 K HN 0.163 nan 8.250 nan 0.000 0.470 277 P HA -0.087 nan 4.420 nan 0.000 0.265 277 P C -0.843 176.418 177.300 -0.064 0.000 1.187 277 P CA 0.518 63.572 63.100 -0.076 0.000 0.766 277 P CB 0.507 32.170 31.700 -0.060 0.000 0.820 278 Q N -2.091 117.697 119.800 -0.021 0.000 2.452 278 Q HA -0.179 4.217 4.340 0.093 0.000 0.248 278 Q C 0.320 176.323 176.000 0.004 0.000 0.874 278 Q CA 1.883 57.679 55.803 -0.012 0.000 1.208 278 Q CB -2.786 25.942 28.738 -0.017 0.000 1.569 278 Q HN 0.771 nan 8.270 nan 0.000 0.579 279 T N -4.385 110.189 114.554 0.032 0.000 2.838 279 T HA 0.623 5.028 4.350 0.093 0.000 0.292 279 T C 0.442 175.235 174.700 0.155 0.000 1.113 279 T CA -0.886 61.253 62.100 0.065 0.000 1.008 279 T CB 1.687 70.586 68.868 0.053 0.000 1.259 279 T HN 0.031 nan 8.240 nan 0.000 0.520 280 K N 0.388 120.879 120.400 0.152 0.000 2.410 280 K HA 0.215 4.591 4.320 0.093 0.000 0.200 280 K C -0.064 176.641 176.600 0.175 0.000 1.023 280 K CA -0.154 56.284 56.287 0.251 0.000 1.149 280 K CB 0.291 32.874 32.500 0.139 0.000 0.859 280 K HN 0.533 nan 8.250 nan 0.000 0.514 281 T N 1.988 116.596 114.554 0.091 0.000 2.794 281 T HA 0.304 4.710 4.350 0.093 0.000 0.296 281 T C 0.147 174.703 174.700 -0.240 0.000 0.949 281 T CA -0.055 61.975 62.100 -0.116 0.000 1.101 281 T CB 0.851 69.698 68.868 -0.035 0.000 0.905 281 T HN 0.052 nan 8.240 nan 0.000 0.516 282 I N 3.598 123.756 120.570 -0.686 0.000 2.378 282 I HA 0.388 4.614 4.170 0.093 0.000 0.291 282 I C -0.627 175.233 176.117 -0.428 0.000 0.992 282 I CA -0.809 60.069 61.300 -0.705 0.000 1.154 282 I CB 1.224 38.470 38.000 -1.257 0.000 1.315 282 I HN 0.480 nan 8.210 nan 0.000 0.448 283 F N 5.667 125.573 119.950 -0.074 0.000 2.394 283 F HA 0.477 5.059 4.527 0.092 0.000 0.340 283 F C 0.142 176.079 175.800 0.228 0.000 1.105 283 F CA -0.526 57.529 58.000 0.091 0.000 1.124 283 F CB 1.482 40.508 39.000 0.043 0.000 1.145 283 F HN -0.006 nan 8.300 nan 0.000 0.505 284 V N 2.057 122.242 119.914 0.452 0.000 2.531 284 V HA 0.456 4.632 4.120 0.093 0.000 0.301 284 V C -0.255 176.097 176.094 0.430 0.000 1.034 284 V CA -0.988 61.592 62.300 0.467 0.000 0.865 284 V CB 1.965 34.165 31.823 0.629 0.000 0.995 284 V HN 0.837 nan 8.190 nan 0.000 0.424 285 T N 1.600 116.342 114.554 0.313 0.000 2.928 285 T HA 0.869 5.275 4.350 0.093 0.000 0.284 285 T C -0.587 174.158 174.700 0.075 0.000 1.008 285 T CA -0.668 61.561 62.100 0.214 0.000 1.057 285 T CB 1.909 70.897 68.868 0.199 0.000 1.018 285 T HN 0.898 nan 8.240 nan 0.000 0.493 286 E N -0.510 119.681 120.200 -0.016 0.000 2.392 286 E HA 0.362 4.767 4.350 0.093 0.000 0.279 286 E C -0.949 175.654 176.600 0.004 0.000 0.964 286 E CA -1.021 55.252 56.400 -0.211 0.000 0.777 286 E CB 0.679 29.922 29.700 -0.761 0.000 1.249 286 E HN 0.756 nan 8.360 nan 0.000 0.449 287 H N 0.006 119.066 119.070 -0.018 0.000 2.652 287 H HA 0.176 4.787 4.556 0.091 0.000 0.274 287 H C 0.947 176.261 175.328 -0.023 0.000 1.021 287 H CA 0.251 56.331 56.048 0.053 0.000 1.187 287 H CB 0.880 30.805 29.762 0.273 0.000 1.505 287 H HN 0.752 nan 8.280 nan 0.000 0.530 288 E N 1.703 121.906 120.200 0.004 0.000 2.046 288 E HA -0.127 4.279 4.350 0.093 0.000 0.190 288 E C 0.809 177.430 176.600 0.035 0.000 0.982 288 E CA 1.335 57.729 56.400 -0.010 0.000 0.800 288 E CB 0.234 29.918 29.700 -0.025 0.000 0.756 288 E HN 0.487 nan 8.360 nan 0.000 0.449 289 N N 0.037 118.762 118.700 0.042 0.000 2.220 289 N HA 0.101 4.896 4.740 0.093 0.000 0.195 289 N C -0.826 174.715 175.510 0.051 0.000 1.123 289 N CA 0.029 53.117 53.050 0.063 0.000 0.874 289 N CB 0.727 39.286 38.487 0.120 0.000 0.995 289 N HN 0.031 nan 8.380 nan 0.000 0.498 290 N N 0.666 119.411 118.700 0.075 0.000 2.681 290 N HA -0.176 4.619 4.740 0.093 0.000 0.259 290 N C -1.160 174.375 175.510 0.042 0.000 1.066 290 N CA 0.970 54.073 53.050 0.088 0.000 0.717 290 N CB -1.027 37.491 38.487 0.052 0.000 0.885 290 N HN 0.429 nan 8.380 nan 0.000 0.547 291 A N -1.065 121.774 122.820 0.031 0.000 2.583 291 A HA 0.850 5.226 4.320 0.093 0.000 0.289 291 A C -0.673 176.889 177.584 -0.037 0.000 1.151 291 A CA -0.517 51.480 52.037 -0.066 0.000 0.695 291 A CB 1.914 20.801 19.000 -0.189 0.000 1.290 291 A HN 0.066 nan 8.150 nan 0.000 0.419 292 V N -0.529 119.300 119.914 -0.142 0.000 2.735 292 V HA 0.660 4.836 4.120 0.093 0.000 0.310 292 V C -1.144 174.879 176.094 -0.118 0.000 1.061 292 V CA -0.286 62.054 62.300 0.068 0.000 0.913 292 V CB 1.470 33.432 31.823 0.231 0.000 1.005 292 V HN 0.922 nan 8.190 nan 0.000 0.428 293 W N 2.432 123.842 121.300 0.184 0.000 3.017 293 W HA 0.804 5.519 4.660 0.093 0.000 0.341 293 W C -0.377 176.159 176.519 0.029 0.000 1.180 293 W CA -0.834 56.627 57.345 0.193 0.000 1.097 293 W CB 1.597 31.332 29.460 0.458 0.000 1.468 293 W HN 0.530 nan 8.180 nan 0.000 0.584 294 K N 0.566 121.056 120.400 0.149 0.000 2.512 294 K HA 0.855 5.231 4.320 0.093 0.000 0.263 294 K C -1.446 175.029 176.600 -0.208 0.000 0.966 294 K CA -0.815 55.273 56.287 -0.332 0.000 0.851 294 K CB 2.706 34.609 32.500 -0.995 0.000 1.395 294 K HN 0.493 nan 8.250 nan 0.000 0.440 295 F N -1.550 118.095 119.950 -0.509 0.000 2.686 295 F HA 0.516 5.098 4.527 0.092 0.000 0.311 295 F C -1.324 174.314 175.800 -0.270 0.000 1.128 295 F CA -1.090 56.609 58.000 -0.500 0.000 0.946 295 F CB 1.548 39.951 39.000 -0.995 0.000 1.336 295 F HN 0.312 nan 8.300 nan 0.000 0.457 296 E N 2.583 122.759 120.200 -0.040 0.000 2.167 296 E HA 0.055 4.461 4.350 0.093 0.000 0.284 296 E C -0.978 175.731 176.600 0.182 0.000 1.016 296 E CA -0.270 56.112 56.400 -0.031 0.000 0.817 296 E CB 1.420 31.138 29.700 0.030 0.000 1.080 296 E HN 0.803 nan 8.360 nan 0.000 0.397 297 W N 3.157 124.375 121.300 -0.137 0.000 2.116 297 W HA 0.043 4.760 4.660 0.096 0.000 0.374 297 W C 0.747 177.336 176.519 0.116 0.000 1.445 297 W CA -0.387 57.005 57.345 0.078 0.000 1.582 297 W CB 0.810 30.318 29.460 0.080 0.000 1.263 297 W HN 0.493 nan 8.180 nan 0.000 0.683 298 Q N 0.432 119.585 119.800 -1.078 0.000 2.378 298 Q HA -0.066 4.330 4.340 0.093 0.000 0.205 298 Q C 0.201 175.938 176.000 -0.437 0.000 0.954 298 Q CA 1.030 56.359 55.803 -0.790 0.000 0.901 298 Q CB 0.252 28.330 28.738 -1.101 0.000 0.981 298 Q HN 0.325 nan 8.270 nan 0.000 0.483 299 R N -1.392 118.925 120.500 -0.306 0.000 2.756 299 R HA 0.327 4.723 4.340 0.093 0.000 0.273 299 R C -1.253 175.147 176.300 0.167 0.000 1.030 299 R CA -0.981 55.101 56.100 -0.031 0.000 0.887 299 R CB 0.398 30.676 30.300 -0.036 0.000 1.274 299 R HN -0.227 nan 8.270 nan 0.000 0.461 300 N N -0.466 118.272 118.700 0.064 0.000 2.371 300 N HA 0.234 5.029 4.740 0.093 0.000 0.243 300 N C -0.046 175.251 175.510 -0.355 0.000 1.287 300 N CA 0.720 53.762 53.050 -0.013 0.000 0.911 300 N CB 0.545 39.011 38.487 -0.034 0.000 1.142 300 N HN 0.683 nan 8.380 nan 0.000 0.451 301 G N -0.194 108.083 108.800 -0.872 0.000 2.569 301 G HA2 0.195 4.210 3.960 0.093 0.000 0.249 301 G HA3 0.195 4.210 3.960 0.093 0.000 0.249 301 G C -0.041 174.559 174.900 -0.500 0.000 1.216 301 G CA -0.239 43.928 45.100 -1.555 0.000 0.845 301 G HN 0.466 nan 8.290 nan 0.000 0.568 302 K N 0.764 120.990 120.400 -0.290 0.000 2.412 302 K HA 0.106 4.481 4.320 0.093 0.000 0.281 302 K C 0.635 177.256 176.600 0.035 0.000 1.027 302 K CA 0.091 56.360 56.287 -0.031 0.000 0.989 302 K CB 0.326 32.880 32.500 0.089 0.000 0.935 302 K HN 0.374 nan 8.250 nan 0.000 0.475 303 K N 3.778 124.234 120.400 0.094 0.000 2.489 303 K HA -0.053 4.323 4.320 0.093 0.000 0.278 303 K C 0.256 177.019 176.600 0.272 0.000 1.000 303 K CA 0.111 56.477 56.287 0.132 0.000 1.012 303 K CB 0.399 32.944 32.500 0.076 0.000 0.903 303 K HN 0.568 nan 8.250 nan 0.000 0.485 304 Q N 1.471 121.422 119.800 0.251 0.000 2.396 304 Q HA -0.067 4.329 4.340 0.093 0.000 0.221 304 Q C 0.935 177.185 176.000 0.416 0.000 1.025 304 Q CA 0.104 56.127 55.803 0.366 0.000 0.946 304 Q CB 0.125 29.081 28.738 0.364 0.000 1.224 304 Q HN 0.604 nan 8.270 nan 0.000 0.539 305 Y N 1.460 121.971 120.300 0.352 0.000 2.193 305 Y HA -0.275 4.332 4.550 0.093 0.000 0.285 305 Y C 2.284 178.211 175.900 0.045 0.000 1.166 305 Y CA 1.983 60.210 58.100 0.213 0.000 1.181 305 Y CB -0.495 38.057 38.460 0.154 0.000 0.976 305 Y HN 0.755 nan 8.280 nan 0.000 0.520 306 C N -0.353 118.956 119.300 0.016 0.000 2.437 306 C HA -0.019 4.497 4.460 0.093 0.000 0.283 306 C C 1.925 176.862 174.990 -0.088 0.000 1.424 306 C CA 0.788 59.735 59.018 -0.118 0.000 1.782 306 C CB -1.385 26.408 27.740 0.088 0.000 1.833 306 C HN 0.599 nan 8.230 nan 0.000 0.532 307 E N 1.490 121.675 120.200 -0.026 0.000 2.479 307 E HA 0.046 4.452 4.350 0.093 0.000 0.193 307 E C 0.934 177.468 176.600 -0.110 0.000 1.049 307 E CA 0.540 56.921 56.400 -0.032 0.000 0.870 307 E CB 0.289 30.001 29.700 0.020 0.000 0.944 307 E HN 0.877 nan 8.360 nan 0.000 0.492 308 T N -1.385 113.049 114.554 -0.200 0.000 2.912 308 T HA 0.542 4.948 4.350 0.093 0.000 0.280 308 T C 0.029 174.591 174.700 -0.231 0.000 0.989 308 T CA -0.807 61.138 62.100 -0.258 0.000 0.995 308 T CB 1.264 69.891 68.868 -0.401 0.000 1.077 308 T HN -0.091 nan 8.240 nan 0.000 0.531 309 L N 1.594 122.706 121.223 -0.186 0.000 2.322 309 L HA 0.489 4.884 4.340 0.093 0.000 0.281 309 L C 1.662 178.422 176.870 -0.184 0.000 1.014 309 L CA -1.000 53.755 54.840 -0.142 0.000 0.815 309 L CB 1.764 43.787 42.059 -0.060 0.000 1.247 309 L HN 0.845 nan 8.230 nan 0.000 0.421 310 K N 2.460 122.708 120.400 -0.254 0.000 2.097 310 K HA -0.039 4.336 4.320 0.093 0.000 0.205 310 K C 0.468 176.735 176.600 -0.556 0.000 1.050 310 K CA 1.585 57.591 56.287 -0.469 0.000 0.938 310 K CB 0.140 32.222 32.500 -0.698 0.000 0.718 310 K HN 0.445 nan 8.250 nan 0.000 0.442 311 F N 0.944 120.868 119.950 -0.045 0.000 2.942 311 F HA 0.328 4.911 4.527 0.093 0.000 0.324 311 F C 0.843 176.620 175.800 -0.038 0.000 1.265 311 F CA -0.736 57.243 58.000 -0.034 0.000 1.255 311 F CB 0.493 39.472 39.000 -0.034 0.000 1.048 311 F HN -0.024 nan 8.300 nan 0.000 0.512 312 G N -0.009 108.824 108.800 0.056 0.000 2.611 312 G HA2 0.352 4.367 3.960 0.093 0.000 0.273 312 G HA3 0.352 4.367 3.960 0.093 0.000 0.273 312 G C 0.941 175.865 174.900 0.040 0.000 1.305 312 G CA -0.243 44.879 45.100 0.036 0.000 1.010 312 G HN 0.286 nan 8.290 nan 0.000 0.509 313 I N -1.599 118.973 120.570 0.004 0.000 3.345 313 I HA 0.261 4.487 4.170 0.093 0.000 0.258 313 I C 0.659 176.849 176.117 0.123 0.000 1.134 313 I CA -0.095 61.185 61.300 -0.032 0.000 1.457 313 I CB 0.120 37.984 38.000 -0.227 0.000 1.425 313 I HN 0.267 nan 8.210 nan 0.000 0.461 314 F N 0.000 119.946 119.950 -0.006 0.000 2.286 314 F HA 0.000 4.583 4.527 0.093 0.000 0.279 314 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 314 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574