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 3og0_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N -0.255 120.244 120.500 -0.002 0.000 2.417 2 R HA 0.842 5.182 4.340 -0.000 0.000 0.189 2 R C -0.490 175.808 176.300 -0.003 0.000 1.249 2 R CA -0.500 55.599 56.100 -0.003 0.000 1.171 2 R CB 0.630 30.927 30.300 -0.004 0.000 2.071 2 R HN 0.557 nan 8.270 nan 0.000 0.537 3 V N -0.063 119.849 119.914 -0.004 0.000 3.204 3 V HA 0.106 4.226 4.120 -0.000 0.000 0.298 3 V C -0.023 176.066 176.094 -0.008 0.000 1.328 3 V CA -0.616 61.681 62.300 -0.005 0.000 1.035 3 V CB 2.214 34.035 31.823 -0.003 0.000 1.095 3 V HN 0.707 nan 8.190 nan 0.000 0.442 4 K N 1.961 122.356 120.400 -0.009 0.000 2.035 4 K HA 0.295 4.615 4.320 -0.000 0.000 0.213 4 K C -0.276 176.313 176.600 -0.019 0.000 1.027 4 K CA 1.001 57.280 56.287 -0.013 0.000 0.950 4 K CB 0.070 32.563 32.500 -0.012 0.000 0.790 4 K HN 0.648 nan 8.250 nan 0.000 0.448 5 R N -0.441 120.047 120.500 -0.020 0.000 2.814 5 R HA -0.116 4.224 4.340 -0.000 0.000 0.292 5 R C -0.112 176.161 176.300 -0.045 0.000 0.983 5 R CA 0.029 56.110 56.100 -0.031 0.000 0.646 5 R CB -1.888 28.392 30.300 -0.033 0.000 1.571 5 R HN 0.810 nan 8.270 nan 0.000 0.422 6 G N -0.445 108.331 108.800 -0.039 0.000 3.482 6 G HA2 0.071 4.031 3.960 -0.000 0.000 0.120 6 G HA3 0.071 4.031 3.960 -0.000 0.000 0.120 6 G C 0.455 175.338 174.900 -0.029 0.000 1.169 6 G CA -0.046 45.028 45.100 -0.043 0.000 1.382 6 G HN 0.558 nan 8.290 nan 0.000 0.629 7 V N 0.149 120.052 119.914 -0.018 0.000 3.546 7 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 7 V C 1.222 177.314 176.094 -0.004 0.000 1.228 7 V CA 1.513 63.807 62.300 -0.010 0.000 1.184 7 V CB -0.270 31.549 31.823 -0.007 0.000 0.886 7 V HN 0.517 nan 8.190 nan 0.000 0.508 8 I N -1.600 118.966 120.570 -0.006 0.000 3.809 8 I HA 0.636 4.806 4.170 -0.000 0.000 0.325 8 I C 0.877 176.996 176.117 0.002 0.000 1.447 8 I CA 0.599 61.901 61.300 0.003 0.000 1.027 8 I CB 0.416 38.418 38.000 0.003 0.000 1.567 8 I HN 0.278 nan 8.210 nan 0.000 0.616 9 A N 1.653 124.465 122.820 -0.014 0.000 1.936 9 A HA 0.233 4.553 4.320 -0.000 0.000 0.197 9 A C 1.630 179.185 177.584 -0.048 0.000 2.189 9 A CA 0.255 52.266 52.037 -0.042 0.000 1.491 9 A CB -0.272 18.672 19.000 -0.093 0.000 1.021 9 A HN 0.347 nan 8.150 nan 0.000 0.537 10 R N 0.836 121.266 120.500 -0.117 0.000 2.377 10 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 10 R C 1.530 177.849 176.300 0.032 0.000 1.075 10 R CA 1.431 57.481 56.100 -0.083 0.000 1.035 10 R CB -0.458 29.778 30.300 -0.107 0.000 0.857 10 R HN 0.398 nan 8.270 nan 0.000 0.475 11 A N 2.792 125.626 122.820 0.024 0.000 1.828 11 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 11 A C 2.101 179.719 177.584 0.057 0.000 1.203 11 A CA 1.398 53.455 52.037 0.032 0.000 0.614 11 A CB -0.444 18.568 19.000 0.019 0.000 0.844 11 A HN 0.480 nan 8.150 nan 0.000 0.445 12 R N -0.487 120.056 120.500 0.071 0.000 2.083 12 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 12 R C 1.935 178.299 176.300 0.107 0.000 1.137 12 R CA 1.800 57.943 56.100 0.071 0.000 0.951 12 R CB -1.518 28.826 30.300 0.074 0.000 0.851 12 R HN 0.742 nan 8.270 nan 0.000 0.434 13 H N 1.230 120.305 119.070 0.008 0.000 2.289 13 H HA -0.147 4.409 4.556 -0.000 0.000 0.294 13 H C 2.182 177.577 175.328 0.111 0.000 1.095 13 H CA 2.313 58.392 56.048 0.053 0.000 1.256 13 H CB -0.006 29.664 29.762 -0.155 0.000 1.359 13 H HN 0.258 nan 8.280 nan 0.000 0.487 14 K N 0.900 121.401 120.400 0.168 0.000 2.280 14 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 14 K C 2.241 178.870 176.600 0.048 0.000 1.047 14 K CA 0.942 57.285 56.287 0.092 0.000 0.942 14 K CB 0.162 32.695 32.500 0.054 0.000 0.739 14 K HN 0.010 nan 8.250 nan 0.000 0.457 15 K N 0.781 121.204 120.400 0.038 0.000 2.044 15 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 15 K C 1.950 178.526 176.600 -0.041 0.000 1.049 15 K CA 0.953 57.238 56.287 -0.004 0.000 0.945 15 K CB -0.108 32.388 32.500 -0.007 0.000 0.724 15 K HN 0.083 nan 8.250 nan 0.000 0.440 16 I N 1.380 121.907 120.570 -0.073 0.000 2.233 16 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 16 I C 2.232 178.278 176.117 -0.118 0.000 1.093 16 I CA 0.575 61.775 61.300 -0.167 0.000 1.380 16 I CB -0.534 37.233 38.000 -0.387 0.000 1.067 16 I HN 0.060 nan 8.210 nan 0.000 0.413 17 L N 0.411 121.607 121.223 -0.044 0.000 2.189 17 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 17 L C 2.369 179.215 176.870 -0.040 0.000 1.097 17 L CA 1.821 56.656 54.840 -0.009 0.000 0.764 17 L CB -0.770 41.340 42.059 0.085 0.000 0.900 17 L HN 0.174 nan 8.230 nan 0.000 0.436 18 K N -0.574 119.800 120.400 -0.042 0.000 2.044 18 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 18 K C 1.825 178.370 176.600 -0.093 0.000 1.049 18 K CA 1.181 57.433 56.287 -0.057 0.000 0.945 18 K CB -0.036 32.441 32.500 -0.037 0.000 0.724 18 K HN 0.489 nan 8.250 nan 0.000 0.440 19 Q N -0.511 119.237 119.800 -0.087 0.000 2.561 19 Q HA -0.070 4.270 4.340 -0.000 0.000 0.217 19 Q C 1.297 177.211 176.000 -0.142 0.000 0.980 19 Q CA 0.937 56.686 55.803 -0.090 0.000 0.927 19 Q CB 0.094 28.795 28.738 -0.062 0.000 0.980 19 Q HN 0.267 nan 8.270 nan 0.000 0.525 20 A N -0.029 122.678 122.820 -0.188 0.000 2.259 20 A HA 0.074 4.394 4.320 -0.000 0.000 0.213 20 A C 0.306 177.546 177.584 -0.573 0.000 1.209 20 A CA -0.259 51.592 52.037 -0.310 0.000 0.910 20 A CB 0.532 19.517 19.000 -0.025 0.000 0.946 20 A HN -0.081 nan 8.150 nan 0.000 0.497 21 K N 0.571 120.768 120.400 -0.339 0.000 2.447 21 K HA 0.357 4.677 4.320 -0.000 0.000 0.281 21 K C 0.929 177.316 176.600 -0.356 0.000 1.031 21 K CA 0.966 57.093 56.287 -0.265 0.000 1.019 21 K CB 0.485 32.898 32.500 -0.146 0.000 0.918 21 K HN 0.732 nan 8.250 nan 0.000 0.476 22 G N 2.377 111.012 108.800 -0.274 0.000 2.367 22 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.181 22 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.181 22 G C 0.280 175.152 174.900 -0.047 0.000 1.000 22 G CA -0.463 44.525 45.100 -0.187 0.000 0.693 22 G HN 0.531 nan 8.290 nan 0.000 0.480 23 Y N -0.845 119.468 120.300 0.021 0.000 2.883 23 Y HA 0.625 5.175 4.550 -0.000 0.000 0.483 23 Y C 0.751 176.722 175.900 0.118 0.000 1.442 23 Y CA -0.294 57.837 58.100 0.050 0.000 2.027 23 Y CB 0.252 38.728 38.460 0.026 0.000 1.757 23 Y HN 0.195 nan 8.280 nan 0.000 0.680 24 Y N -0.791 119.617 120.300 0.181 0.000 2.588 24 Y HA 0.485 5.035 4.550 -0.000 0.000 0.343 24 Y C 0.319 176.255 175.900 0.059 0.000 1.065 24 Y CA -0.370 57.779 58.100 0.081 0.000 1.038 24 Y CB 1.430 39.918 38.460 0.048 0.000 1.297 24 Y HN 0.780 nan 8.280 nan 0.000 0.467 25 G N 1.679 110.028 108.800 -0.753 0.000 2.574 25 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.282 25 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.282 25 G C 0.658 175.466 174.900 -0.154 0.000 1.257 25 G CA 0.359 45.196 45.100 -0.439 0.000 0.956 25 G HN 1.668 nan 8.290 nan 0.000 0.560 26 A N -0.199 122.586 122.820 -0.058 0.000 2.235 26 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 26 A C 2.213 179.814 177.584 0.029 0.000 1.172 26 A CA 1.761 53.793 52.037 -0.010 0.000 0.786 26 A CB -0.304 18.701 19.000 0.008 0.000 0.804 26 A HN 0.812 nan 8.150 nan 0.000 0.479 27 R N 0.483 121.014 120.500 0.052 0.000 2.235 27 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 27 R C 1.054 177.447 176.300 0.155 0.000 1.059 27 R CA 1.541 57.699 56.100 0.097 0.000 0.997 27 R CB -0.044 30.324 30.300 0.112 0.000 0.884 27 R HN 0.511 nan 8.270 nan 0.000 0.462 28 S N -0.573 115.194 115.700 0.113 0.000 2.711 28 S HA 0.225 4.695 4.470 -0.000 0.000 0.247 28 S C 0.516 175.124 174.600 0.014 0.000 1.079 28 S CA -0.795 57.444 58.200 0.066 0.000 1.050 28 S CB 0.376 63.596 63.200 0.032 0.000 0.885 28 S HN 0.553 nan 8.310 nan 0.000 0.498 29 R N -1.486 119.031 120.500 0.028 0.000 2.570 29 R HA 0.319 4.659 4.340 -0.000 0.000 0.203 29 R C -1.039 175.296 176.300 0.059 0.000 0.968 29 R CA -0.175 55.942 56.100 0.027 0.000 1.514 29 R CB 0.356 30.659 30.300 0.004 0.000 1.719 29 R HN 0.225 nan 8.270 nan 0.000 0.503 30 V N 2.842 122.796 119.914 0.067 0.000 2.357 30 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 30 V C 0.403 176.580 176.094 0.139 0.000 1.018 30 V CA -0.819 61.543 62.300 0.104 0.000 0.841 30 V CB 1.183 33.053 31.823 0.079 0.000 0.991 30 V HN 0.211 nan 8.190 nan 0.000 0.437 31 Y N 5.434 125.782 120.300 0.080 0.000 1.993 31 Y HA -0.302 4.248 4.550 -0.000 0.000 0.267 31 Y C 2.509 178.467 175.900 0.097 0.000 1.155 31 Y CA 2.466 60.610 58.100 0.072 0.000 1.105 31 Y CB -0.020 38.504 38.460 0.107 0.000 0.960 31 Y HN 0.582 nan 8.280 nan 0.000 0.486 32 R N -0.730 119.945 120.500 0.291 0.000 2.204 32 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 32 R C 1.962 178.295 176.300 0.055 0.000 1.172 32 R CA 1.622 57.829 56.100 0.178 0.000 0.994 32 R CB -0.513 29.888 30.300 0.169 0.000 0.874 32 R HN 0.347 nan 8.270 nan 0.000 0.462 33 V N -0.624 119.314 119.914 0.039 0.000 2.492 33 V HA -0.042 4.078 4.120 -0.000 0.000 0.241 33 V C 2.256 178.348 176.094 -0.004 0.000 1.041 33 V CA 1.369 63.682 62.300 0.021 0.000 1.057 33 V CB -0.235 31.610 31.823 0.037 0.000 0.711 33 V HN 0.366 nan 8.190 nan 0.000 0.468 34 A N 0.025 122.821 122.820 -0.039 0.000 1.903 34 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 34 A C 2.111 179.627 177.584 -0.113 0.000 1.191 34 A CA 2.354 54.349 52.037 -0.070 0.000 0.638 34 A CB -0.875 18.039 19.000 -0.144 0.000 0.823 34 A HN 0.463 nan 8.150 nan 0.000 0.451 35 F N 0.703 120.407 119.950 -0.410 0.000 2.091 35 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 35 F C 2.578 178.270 175.800 -0.180 0.000 1.103 35 F CA 2.214 59.987 58.000 -0.379 0.000 1.228 35 F CB -0.592 38.130 39.000 -0.464 0.000 0.984 35 F HN 0.399 nan 8.300 nan 0.000 0.477 36 Q N -1.026 118.855 119.800 0.134 0.000 2.311 36 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 36 Q C 2.230 178.234 176.000 0.007 0.000 0.954 36 Q CA 0.905 56.741 55.803 0.056 0.000 0.885 36 Q CB -0.276 28.461 28.738 -0.002 0.000 0.963 36 Q HN 0.441 nan 8.270 nan 0.000 0.471 37 A N 0.242 123.053 122.820 -0.015 0.000 2.021 37 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 37 A C 2.179 179.728 177.584 -0.058 0.000 1.163 37 A CA 0.620 52.593 52.037 -0.107 0.000 0.676 37 A CB -0.090 18.851 19.000 -0.099 0.000 0.818 37 A HN 0.173 nan 8.150 nan 0.000 0.453 38 V N 0.651 120.588 119.914 0.038 0.000 2.302 38 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 38 V C 2.382 178.503 176.094 0.044 0.000 1.036 38 V CA 1.225 63.558 62.300 0.055 0.000 1.020 38 V CB -0.789 31.022 31.823 -0.021 0.000 0.657 38 V HN 0.443 nan 8.190 nan 0.000 0.453 39 I N -0.010 120.602 120.570 0.071 0.000 2.044 39 I HA -0.281 3.889 4.170 -0.000 0.000 0.234 39 I C 2.675 178.839 176.117 0.078 0.000 1.031 39 I CA 1.907 63.263 61.300 0.092 0.000 1.305 39 I CB -1.177 36.897 38.000 0.124 0.000 1.026 39 I HN 0.307 nan 8.210 nan 0.000 0.392 40 K N 0.802 121.234 120.400 0.053 0.000 2.030 40 K HA -0.257 4.063 4.320 -0.000 0.000 0.222 40 K C 2.128 178.747 176.600 0.032 0.000 1.056 40 K CA 2.164 58.492 56.287 0.068 0.000 0.957 40 K CB -0.901 31.548 32.500 -0.086 0.000 0.727 40 K HN 0.460 nan 8.250 nan 0.000 0.452 41 A N 0.541 123.275 122.820 -0.143 0.000 1.958 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 41 A C 2.453 180.086 177.584 0.081 0.000 1.178 41 A CA 2.566 54.545 52.037 -0.097 0.000 0.642 41 A CB -1.107 17.875 19.000 -0.031 0.000 0.816 41 A HN 0.510 nan 8.150 nan 0.000 0.453 42 G N -1.386 107.472 108.800 0.098 0.000 2.394 42 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 42 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 42 G C 1.595 176.596 174.900 0.168 0.000 1.165 42 G CA 0.904 46.076 45.100 0.120 0.000 0.784 42 G HN 0.654 nan 8.290 nan 0.000 0.535 43 Q N -0.383 119.535 119.800 0.197 0.000 1.942 43 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 43 Q C 2.304 178.458 176.000 0.256 0.000 0.987 43 Q CA 1.588 57.512 55.803 0.202 0.000 0.844 43 Q CB -0.486 28.361 28.738 0.181 0.000 0.911 43 Q HN 0.644 nan 8.270 nan 0.000 0.423 44 Y N 0.934 121.268 120.300 0.056 0.000 2.172 44 Y HA -0.375 4.175 4.550 -0.000 0.000 0.280 44 Y C 2.438 178.375 175.900 0.062 0.000 1.209 44 Y CA 0.570 58.697 58.100 0.045 0.000 1.171 44 Y CB -0.494 37.975 38.460 0.015 0.000 0.965 44 Y HN 0.246 nan 8.280 nan 0.000 0.520 45 A N 0.293 123.265 122.820 0.252 0.000 1.836 45 A HA -0.326 3.994 4.320 -0.000 0.000 0.215 45 A C 1.976 179.658 177.584 0.164 0.000 1.214 45 A CA 1.866 54.008 52.037 0.175 0.000 0.636 45 A CB -1.683 17.411 19.000 0.157 0.000 0.847 45 A HN 0.623 nan 8.150 nan 0.000 0.451 46 Y N 0.957 121.292 120.300 0.058 0.000 2.181 46 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 46 Y C 2.522 178.436 175.900 0.023 0.000 1.179 46 Y CA 2.756 60.878 58.100 0.037 0.000 1.179 46 Y CB -0.171 38.308 38.460 0.032 0.000 0.973 46 Y HN 0.396 nan 8.280 nan 0.000 0.519 47 R N 0.289 120.873 120.500 0.140 0.000 2.090 47 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 47 R C 0.717 176.972 176.300 -0.075 0.000 1.110 47 R CA 1.823 57.927 56.100 0.008 0.000 0.973 47 R CB -0.419 29.915 30.300 0.058 0.000 0.869 47 R HN 0.325 nan 8.270 nan 0.000 0.440 48 D N 0.426 120.809 120.400 -0.028 0.000 2.336 48 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 48 D C 1.418 177.692 176.300 -0.042 0.000 1.061 48 D CA 0.263 54.245 54.000 -0.030 0.000 0.875 48 D CB 0.086 40.893 40.800 0.010 0.000 0.904 48 D HN 0.115 nan 8.370 nan 0.000 0.525 49 R N 0.144 120.590 120.500 -0.089 0.000 2.189 49 R HA 0.050 4.390 4.340 -0.000 0.000 0.218 49 R C 1.523 177.760 176.300 -0.105 0.000 1.074 49 R CA 0.965 57.006 56.100 -0.099 0.000 0.991 49 R CB 0.249 30.443 30.300 -0.177 0.000 0.883 49 R HN -0.050 nan 8.270 nan 0.000 0.457 50 R N -1.121 119.300 120.500 -0.131 0.000 2.123 50 R HA 0.177 4.517 4.340 -0.000 0.000 0.209 50 R C 1.999 178.260 176.300 -0.066 0.000 1.078 50 R CA 0.411 56.451 56.100 -0.100 0.000 1.028 50 R CB -0.338 29.889 30.300 -0.121 0.000 0.939 50 R HN 0.053 nan 8.270 nan 0.000 0.463 51 Q N 0.878 120.636 119.800 -0.070 0.000 2.062 51 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 51 Q C 2.094 178.051 176.000 -0.071 0.000 0.996 51 Q CA 1.777 57.537 55.803 -0.071 0.000 0.859 51 Q CB -0.304 28.391 28.738 -0.071 0.000 0.920 51 Q HN 0.255 nan 8.270 nan 0.000 0.415 52 R N 0.841 121.319 120.500 -0.037 0.000 2.139 52 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 52 R C 1.869 178.224 176.300 0.091 0.000 1.145 52 R CA 1.617 57.733 56.100 0.026 0.000 0.976 52 R CB 0.081 30.440 30.300 0.097 0.000 0.866 52 R HN 0.120 nan 8.270 nan 0.000 0.449 53 K N -0.902 119.518 120.400 0.033 0.000 2.361 53 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 53 K C 1.891 178.482 176.600 -0.016 0.000 1.039 53 K CA 0.622 56.928 56.287 0.033 0.000 1.001 53 K CB 0.319 32.832 32.500 0.022 0.000 0.795 53 K HN 0.074 nan 8.250 nan 0.000 0.495 54 R N -0.012 120.459 120.500 -0.049 0.000 2.237 54 R HA 0.090 4.430 4.340 -0.000 0.000 0.195 54 R C 2.003 178.226 176.300 -0.128 0.000 0.956 54 R CA 0.496 56.553 56.100 -0.071 0.000 1.029 54 R CB 0.233 30.497 30.300 -0.060 0.000 0.972 54 R HN 0.003 nan 8.270 nan 0.000 0.493 55 Q N -0.841 118.854 119.800 -0.175 0.000 2.250 55 Q HA 0.109 4.449 4.340 -0.000 0.000 0.200 55 Q C 1.376 177.135 176.000 -0.401 0.000 0.941 55 Q CA 1.047 56.686 55.803 -0.273 0.000 0.872 55 Q CB 0.165 28.716 28.738 -0.311 0.000 0.965 55 Q HN 0.326 nan 8.270 nan 0.000 0.480 56 F N 0.195 119.884 119.950 -0.435 0.000 2.502 56 F HA -0.054 4.473 4.527 0.000 0.000 0.298 56 F C 2.452 177.496 175.800 -1.260 0.000 1.111 56 F CA 0.439 57.952 58.000 -0.811 0.000 1.445 56 F CB 0.313 38.834 39.000 -0.799 0.000 1.081 56 F HN -0.010 nan 8.300 nan 0.000 0.558 57 R N 0.550 120.722 120.500 -0.548 0.000 2.052 57 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 57 R C 1.382 177.580 176.300 -0.170 0.000 1.145 57 R CA 1.038 56.960 56.100 -0.296 0.000 0.952 57 R CB -0.664 29.589 30.300 -0.078 0.000 0.847 57 R HN 0.282 nan 8.270 nan 0.000 0.431 58 Q N 0.977 120.677 119.800 -0.166 0.000 2.362 58 Q HA -0.044 4.296 4.340 -0.000 0.000 0.210 58 Q C 1.116 177.024 176.000 -0.154 0.000 0.924 58 Q CA 0.203 55.925 55.803 -0.134 0.000 0.982 58 Q CB 0.190 28.854 28.738 -0.123 0.000 1.028 58 Q HN 0.238 nan 8.270 nan 0.000 0.482 59 L N -2.174 118.941 121.223 -0.180 0.000 2.598 59 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 59 L C 1.048 177.921 176.870 0.005 0.000 1.054 59 L CA 0.354 55.102 54.840 -0.153 0.000 0.934 59 L CB -0.395 41.496 42.059 -0.280 0.000 1.704 59 L HN 0.318 nan 8.230 nan 0.000 0.491 60 W N 1.399 122.731 121.300 0.054 0.000 2.332 60 W HA -0.190 4.470 4.660 0.000 0.000 0.321 60 W C 2.456 178.970 176.519 -0.009 0.000 1.219 60 W CA 0.773 58.145 57.345 0.044 0.000 1.277 60 W CB -1.195 28.310 29.460 0.075 0.000 1.161 60 W HN 0.130 nan 8.180 nan 0.000 0.476 61 I N 1.225 121.908 120.570 0.188 0.000 2.143 61 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 61 I C 2.679 178.716 176.117 -0.133 0.000 1.068 61 I CA 2.197 63.450 61.300 -0.079 0.000 1.326 61 I CB -1.627 36.229 38.000 -0.239 0.000 1.028 61 I HN -0.062 nan 8.210 nan 0.000 0.412 62 A N 0.831 123.604 122.820 -0.079 0.000 1.927 62 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 62 A C 2.427 179.988 177.584 -0.039 0.000 1.185 62 A CA 2.503 54.500 52.037 -0.068 0.000 0.639 62 A CB -0.605 18.366 19.000 -0.050 0.000 0.820 62 A HN 0.503 nan 8.150 nan 0.000 0.451 63 R N -0.480 120.019 120.500 -0.001 0.000 2.052 63 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 63 R C 1.879 178.149 176.300 -0.050 0.000 1.145 63 R CA 1.343 57.429 56.100 -0.022 0.000 0.952 63 R CB -1.167 29.129 30.300 -0.007 0.000 0.847 63 R HN 0.427 nan 8.270 nan 0.000 0.431 64 I N 2.760 123.328 120.570 -0.003 0.000 2.181 64 I HA -0.312 3.858 4.170 -0.000 0.000 0.247 64 I C 2.153 178.335 176.117 0.107 0.000 1.081 64 I CA 1.654 62.986 61.300 0.054 0.000 1.340 64 I CB -1.627 36.562 38.000 0.315 0.000 1.036 64 I HN 0.260 nan 8.210 nan 0.000 0.417 65 N N 1.030 119.784 118.700 0.090 0.000 2.223 65 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 65 N C 1.723 177.266 175.510 0.056 0.000 1.016 65 N CA 1.720 54.839 53.050 0.115 0.000 0.863 65 N CB 0.048 38.514 38.487 -0.036 0.000 0.983 65 N HN 0.402 nan 8.380 nan 0.000 0.429 66 A N 0.271 123.094 122.820 0.005 0.000 1.861 66 A HA 0.337 4.657 4.320 -0.000 0.000 0.212 66 A C 2.311 179.890 177.584 -0.009 0.000 1.199 66 A CA 1.304 53.338 52.037 -0.005 0.000 0.613 66 A CB -1.210 17.777 19.000 -0.021 0.000 0.846 66 A HN 0.311 nan 8.150 nan 0.000 0.446 67 A N 0.027 122.809 122.820 -0.064 0.000 2.042 67 A HA 0.049 4.369 4.320 -0.000 0.000 0.222 67 A C 2.368 180.061 177.584 0.181 0.000 1.167 67 A CA 2.350 54.341 52.037 -0.077 0.000 0.649 67 A CB -0.844 17.834 19.000 -0.536 0.000 0.809 67 A HN 1.006 nan 8.150 nan 0.000 0.457 68 A N -0.474 122.390 122.820 0.073 0.000 1.855 68 A HA -0.015 4.305 4.320 -0.000 0.000 0.213 68 A C 2.145 179.724 177.584 -0.008 0.000 1.195 68 A CA 1.719 53.708 52.037 -0.079 0.000 0.610 68 A CB -0.425 18.432 19.000 -0.238 0.000 0.837 68 A HN 0.427 nan 8.150 nan 0.000 0.444 69 R N -0.626 119.889 120.500 0.026 0.000 2.159 69 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 69 R C 1.956 178.274 176.300 0.029 0.000 1.131 69 R CA 1.880 58.001 56.100 0.034 0.000 0.982 69 R CB -0.356 29.966 30.300 0.037 0.000 0.868 69 R HN 0.502 nan 8.270 nan 0.000 0.453 70 Q N -0.971 118.848 119.800 0.032 0.000 2.408 70 Q HA 0.126 4.466 4.340 -0.000 0.000 0.205 70 Q C 0.105 176.130 176.000 0.041 0.000 0.919 70 Q CA 0.686 56.508 55.803 0.031 0.000 0.932 70 Q CB 0.315 29.068 28.738 0.025 0.000 1.058 70 Q HN 0.207 nan 8.270 nan 0.000 0.517 71 N N -0.835 117.895 118.700 0.050 0.000 2.338 71 N HA 0.307 5.047 4.740 -0.000 0.000 0.251 71 N C -0.053 175.466 175.510 0.016 0.000 1.199 71 N CA 0.562 53.638 53.050 0.044 0.000 0.879 71 N CB 0.738 39.273 38.487 0.080 0.000 1.159 71 N HN 0.235 nan 8.380 nan 0.000 0.514 72 G N 0.029 108.842 108.800 0.020 0.000 2.793 72 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 72 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 72 G C -0.482 174.437 174.900 0.033 0.000 2.112 72 G CA -0.071 45.042 45.100 0.023 0.000 1.556 72 G HN 0.263 nan 8.290 nan 0.000 0.534 73 I N 1.945 122.541 120.570 0.044 0.000 2.797 73 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 73 I C 0.946 177.111 176.117 0.080 0.000 1.033 73 I CA -0.053 61.289 61.300 0.071 0.000 1.071 73 I CB 2.031 40.094 38.000 0.105 0.000 1.255 73 I HN 0.878 nan 8.210 nan 0.000 0.445 74 S N 4.404 120.166 115.700 0.103 0.000 2.641 74 S HA 0.069 4.539 4.470 -0.000 0.000 0.261 74 S C 0.975 175.703 174.600 0.213 0.000 1.257 74 S CA 0.346 58.626 58.200 0.133 0.000 0.983 74 S CB 0.116 63.391 63.200 0.125 0.000 0.990 74 S HN 0.690 nan 8.310 nan 0.000 0.572 75 Y N 0.593 120.969 120.300 0.125 0.000 2.286 75 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 75 Y C 2.810 178.838 175.900 0.213 0.000 1.124 75 Y CA 1.853 60.076 58.100 0.205 0.000 1.178 75 Y CB -0.842 37.706 38.460 0.146 0.000 1.010 75 Y HN 0.791 nan 8.280 nan 0.000 0.536 76 S N 0.461 116.282 115.700 0.201 0.000 2.365 76 S HA -0.261 4.209 4.470 -0.000 0.000 0.221 76 S C 1.989 176.585 174.600 -0.007 0.000 1.037 76 S CA 2.049 60.298 58.200 0.081 0.000 1.060 76 S CB -0.411 62.861 63.200 0.120 0.000 0.974 76 S HN 0.568 nan 8.310 nan 0.000 0.427 77 K N -0.564 119.864 120.400 0.048 0.000 2.439 77 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 77 K C 1.656 178.276 176.600 0.033 0.000 1.041 77 K CA 0.650 56.954 56.287 0.029 0.000 0.970 77 K CB -0.200 32.328 32.500 0.048 0.000 0.773 77 K HN 0.550 nan 8.250 nan 0.000 0.479 78 F N 1.548 121.430 119.950 -0.112 0.000 2.025 78 F HA -0.179 4.348 4.527 -0.000 0.000 0.291 78 F C 2.084 177.786 175.800 -0.165 0.000 1.150 78 F CA 0.953 58.881 58.000 -0.120 0.000 1.166 78 F CB -0.159 38.796 39.000 -0.075 0.000 0.995 78 F HN -0.127 nan 8.300 nan 0.000 0.474 79 I N 1.454 121.771 120.570 -0.422 0.000 2.315 79 I HA -0.350 3.820 4.170 -0.000 0.000 0.251 79 I C 1.923 177.840 176.117 -0.334 0.000 1.125 79 I CA 1.943 62.956 61.300 -0.477 0.000 1.392 79 I CB -1.435 36.336 38.000 -0.382 0.000 1.065 79 I HN 0.514 nan 8.210 nan 0.000 0.424 80 N N 0.916 119.473 118.700 -0.239 0.000 2.013 80 N HA -0.172 4.568 4.740 -0.000 0.000 0.195 80 N C 1.991 177.396 175.510 -0.175 0.000 1.051 80 N CA 1.762 54.717 53.050 -0.159 0.000 0.851 80 N CB -0.409 38.019 38.487 -0.099 0.000 1.044 80 N HN 0.452 nan 8.380 nan 0.000 0.422 81 G N 1.101 109.791 108.800 -0.182 0.000 2.501 81 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 81 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 81 G C 1.628 176.385 174.900 -0.237 0.000 1.114 81 G CA 0.370 45.368 45.100 -0.171 0.000 0.757 81 G HN 0.250 nan 8.290 nan 0.000 0.559 82 L N -0.632 120.372 121.223 -0.364 0.000 2.034 82 L HA 0.092 4.432 4.340 -0.000 0.000 0.203 82 L C 2.790 179.528 176.870 -0.220 0.000 1.074 82 L CA 1.206 55.826 54.840 -0.366 0.000 0.748 82 L CB -0.368 41.359 42.059 -0.553 0.000 0.905 82 L HN 0.120 nan 8.230 nan 0.000 0.439 83 K N 0.103 120.387 120.400 -0.194 0.000 2.057 83 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 83 K C 2.154 178.694 176.600 -0.100 0.000 1.049 83 K CA 1.127 57.339 56.287 -0.124 0.000 0.931 83 K CB 0.167 32.605 32.500 -0.104 0.000 0.714 83 K HN 0.022 nan 8.250 nan 0.000 0.440 84 K N 0.060 120.398 120.400 -0.104 0.000 2.280 84 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 84 K C 1.355 177.909 176.600 -0.077 0.000 1.047 84 K CA 0.890 57.129 56.287 -0.079 0.000 0.942 84 K CB -0.094 32.361 32.500 -0.075 0.000 0.739 84 K HN 0.154 nan 8.250 nan 0.000 0.457 85 A N 1.755 124.517 122.820 -0.097 0.000 2.233 85 A HA 0.061 4.381 4.320 -0.000 0.000 0.230 85 A C 0.083 177.625 177.584 -0.071 0.000 1.347 85 A CA 0.316 52.301 52.037 -0.086 0.000 1.087 85 A CB -0.574 18.361 19.000 -0.107 0.000 0.871 85 A HN 0.221 nan 8.150 nan 0.000 0.519 86 S N -1.903 113.759 115.700 -0.062 0.000 3.215 86 S HA -0.091 4.379 4.470 -0.000 0.000 0.857 86 S C 0.750 175.318 174.600 -0.052 0.000 1.076 86 S CA 0.328 58.498 58.200 -0.050 0.000 1.173 86 S CB -1.595 61.581 63.200 -0.041 0.000 0.827 86 S HN 1.898 nan 8.310 nan 0.000 0.258 87 V N 3.000 122.887 119.914 -0.045 0.000 0.691 87 V HA -0.288 3.832 4.120 -0.000 0.000 0.092 87 V C 0.905 176.967 176.094 -0.053 0.000 0.770 87 V CA 1.935 64.209 62.300 -0.042 0.000 3.097 87 V CB -1.352 30.451 31.823 -0.034 0.000 0.182 87 V HN 2.141 nan 8.190 nan 0.000 0.068 88 E N -0.625 119.546 120.200 -0.048 0.000 7.054 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.352 88 E C -0.316 176.249 176.600 -0.059 0.000 0.918 88 E CA 1.060 57.427 56.400 -0.055 0.000 1.185 88 E CB -0.764 28.893 29.700 -0.071 0.000 0.924 88 E HN 0.670 nan 8.360 nan 0.000 0.289 89 I N 2.692 123.236 120.570 -0.043 0.000 4.398 89 I HA -0.045 4.125 4.170 -0.000 0.000 0.310 89 I C 0.623 176.727 176.117 -0.021 0.000 1.232 89 I CA 0.760 62.041 61.300 -0.033 0.000 1.312 89 I CB -0.363 37.626 38.000 -0.018 0.000 1.347 89 I HN 0.563 nan 8.210 nan 0.000 0.454 90 D N 2.137 122.522 120.400 -0.026 0.000 3.044 90 D HA -0.235 4.405 4.640 -0.000 0.000 0.223 90 D C 0.296 176.572 176.300 -0.040 0.000 1.191 90 D CA 0.826 54.810 54.000 -0.027 0.000 0.881 90 D CB -0.688 40.108 40.800 -0.007 0.000 1.115 90 D HN 0.399 nan 8.370 nan 0.000 0.408 91 R N -2.409 118.072 120.500 -0.032 0.000 3.511 91 R HA -0.270 4.070 4.340 -0.000 0.000 0.611 91 R C 0.928 177.203 176.300 -0.041 0.000 0.244 91 R CA 1.298 57.369 56.100 -0.047 0.000 1.881 91 R CB -0.591 29.634 30.300 -0.125 0.000 0.917 91 R HN 0.221 nan 8.270 nan 0.000 0.604 92 K N 0.573 120.954 120.400 -0.033 0.000 2.284 92 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 92 K C 2.037 178.406 176.600 -0.386 0.000 1.048 92 K CA 1.101 57.412 56.287 0.040 0.000 0.987 92 K CB 0.048 32.757 32.500 0.349 0.000 0.800 92 K HN 0.494 nan 8.250 nan 0.000 0.486 93 I N 0.943 120.855 120.570 -1.096 0.000 2.202 93 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 93 I C 1.254 176.892 176.117 -0.798 0.000 1.091 93 I CA 1.409 61.589 61.300 -1.866 0.000 1.368 93 I CB 0.117 36.928 38.000 -1.981 0.000 1.058 93 I HN 0.095 nan 8.210 nan 0.000 0.410 94 L N 1.459 122.401 121.223 -0.468 0.000 2.711 94 L HA 0.043 4.383 4.340 -0.000 0.000 0.242 94 L C 1.898 178.688 176.870 -0.134 0.000 1.153 94 L CA 0.400 55.088 54.840 -0.254 0.000 0.898 94 L CB -0.636 41.319 42.059 -0.172 0.000 1.044 94 L HN 0.355 nan 8.230 nan 0.000 0.437 95 A N -0.294 122.443 122.820 -0.139 0.000 2.387 95 A HA -0.013 4.307 4.320 -0.000 0.000 0.234 95 A C 1.586 179.125 177.584 -0.075 0.000 1.253 95 A CA 0.321 52.373 52.037 0.025 0.000 0.894 95 A CB -0.224 18.872 19.000 0.161 0.000 0.963 95 A HN 0.497 nan 8.150 nan 0.000 0.508 96 D N 0.721 121.023 120.400 -0.164 0.000 2.264 96 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 96 D C 1.474 177.760 176.300 -0.023 0.000 0.966 96 D CA 1.128 55.066 54.000 -0.102 0.000 0.864 96 D CB -0.846 39.865 40.800 -0.149 0.000 0.933 96 D HN 0.641 nan 8.370 nan 0.000 0.499 97 I N -2.897 117.648 120.570 -0.041 0.000 3.102 97 I HA -0.022 4.148 4.170 -0.000 0.000 0.278 97 I C 1.867 178.010 176.117 0.044 0.000 1.316 97 I CA 0.817 62.138 61.300 0.034 0.000 1.425 97 I CB -0.449 37.581 38.000 0.052 0.000 1.073 97 I HN 0.052 nan 8.210 nan 0.000 0.503 98 A N 0.951 123.684 122.820 -0.145 0.000 2.119 98 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 98 A C 2.226 179.704 177.584 -0.176 0.000 1.152 98 A CA 1.288 53.052 52.037 -0.455 0.000 0.708 98 A CB -0.394 18.058 19.000 -0.914 0.000 0.805 98 A HN 0.394 nan 8.150 nan 0.000 0.460 99 V N -1.736 118.190 119.914 0.020 0.000 2.575 99 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 99 V C 2.003 178.115 176.094 0.030 0.000 1.045 99 V CA 1.189 63.519 62.300 0.050 0.000 1.065 99 V CB -0.744 31.167 31.823 0.146 0.000 0.717 99 V HN 0.484 nan 8.190 nan 0.000 0.467 100 F N 0.097 120.026 119.950 -0.036 0.000 2.140 100 F HA 0.221 4.748 4.527 -0.000 0.000 0.278 100 F C 1.240 177.041 175.800 0.000 0.000 1.121 100 F CA 0.563 58.555 58.000 -0.014 0.000 1.139 100 F CB -0.335 38.658 39.000 -0.010 0.000 1.062 100 F HN 0.014 nan 8.300 nan 0.000 0.501 101 D N 0.784 121.328 120.400 0.240 0.000 2.494 101 D HA 0.115 4.755 4.640 -0.000 0.000 0.217 101 D C 0.758 177.145 176.300 0.145 0.000 1.153 101 D CA 0.166 54.256 54.000 0.149 0.000 0.954 101 D CB 0.455 41.330 40.800 0.125 0.000 1.034 101 D HN 0.165 nan 8.370 nan 0.000 0.518 102 K N 1.280 121.749 120.400 0.115 0.000 2.148 102 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 102 K C 1.877 178.576 176.600 0.165 0.000 1.050 102 K CA 0.675 57.045 56.287 0.138 0.000 0.942 102 K CB 0.318 32.867 32.500 0.082 0.000 0.724 102 K HN 0.228 nan 8.250 nan 0.000 0.446 103 V N 1.488 121.470 119.914 0.113 0.000 2.295 103 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 103 V C 2.372 178.523 176.094 0.096 0.000 1.049 103 V CA 2.059 64.412 62.300 0.089 0.000 1.024 103 V CB -0.809 31.051 31.823 0.062 0.000 0.648 103 V HN 0.355 nan 8.190 nan 0.000 0.447 104 A N -0.120 122.767 122.820 0.112 0.000 1.851 104 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 104 A C 2.159 179.827 177.584 0.138 0.000 1.195 104 A CA 2.276 54.378 52.037 0.107 0.000 0.622 104 A CB -0.921 18.145 19.000 0.110 0.000 0.831 104 A HN 0.521 nan 8.150 nan 0.000 0.444 105 F N 1.073 121.053 119.950 0.050 0.000 2.161 105 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 105 F C 2.450 178.286 175.800 0.060 0.000 1.089 105 F CA 2.204 60.242 58.000 0.063 0.000 1.282 105 F CB -0.387 38.639 39.000 0.044 0.000 1.010 105 F HN 0.209 nan 8.300 nan 0.000 0.485 106 T N -0.111 114.506 114.554 0.104 0.000 2.929 106 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 106 T C 1.887 176.560 174.700 -0.045 0.000 1.085 106 T CA 1.093 63.199 62.100 0.010 0.000 1.125 106 T CB -0.402 68.507 68.868 0.069 0.000 0.874 106 T HN 0.382 nan 8.240 nan 0.000 0.494 107 A N 0.113 122.917 122.820 -0.026 0.000 2.147 107 A HA 0.380 4.700 4.320 -0.000 0.000 0.211 107 A C 1.922 179.474 177.584 -0.052 0.000 1.160 107 A CA 0.148 52.169 52.037 -0.026 0.000 0.781 107 A CB -0.268 18.731 19.000 -0.001 0.000 0.842 107 A HN 0.482 nan 8.150 nan 0.000 0.475 108 L N -0.351 120.815 121.223 -0.095 0.000 2.591 108 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 108 L C 1.386 178.200 176.870 -0.092 0.000 1.133 108 L CA 0.248 55.029 54.840 -0.098 0.000 0.880 108 L CB 0.366 42.387 42.059 -0.063 0.000 1.033 108 L HN 0.220 nan 8.230 nan 0.000 0.450 109 V N -0.947 118.892 119.914 -0.124 0.000 3.125 109 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 109 V C 2.130 178.223 176.094 -0.002 0.000 1.113 109 V CA 0.928 63.239 62.300 0.018 0.000 1.106 109 V CB 0.716 32.474 31.823 -0.108 0.000 0.768 109 V HN 0.375 nan 8.190 nan 0.000 0.468 110 E N 1.486 121.666 120.200 -0.034 0.000 2.077 110 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 110 E C 2.016 178.597 176.600 -0.032 0.000 0.989 110 E CA 1.661 58.046 56.400 -0.024 0.000 0.800 110 E CB -0.222 29.464 29.700 -0.022 0.000 0.746 110 E HN 0.360 nan 8.360 nan 0.000 0.452 111 K N -0.171 120.201 120.400 -0.047 0.000 2.283 111 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 111 K C 1.573 178.122 176.600 -0.085 0.000 1.048 111 K CA 1.124 57.374 56.287 -0.061 0.000 0.948 111 K CB -0.381 32.078 32.500 -0.068 0.000 0.742 111 K HN 0.223 nan 8.250 nan 0.000 0.458 112 A N 0.587 123.353 122.820 -0.090 0.000 1.850 112 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 112 A C 1.732 179.275 177.584 -0.068 0.000 1.208 112 A CA 1.069 53.027 52.037 -0.131 0.000 0.609 112 A CB -0.304 18.594 19.000 -0.169 0.000 0.860 112 A HN 0.263 nan 8.150 nan 0.000 0.448 113 K N 0.389 120.777 120.400 -0.020 0.000 2.442 113 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 113 K C 2.029 178.616 176.600 -0.022 0.000 1.044 113 K CA 0.702 56.983 56.287 -0.009 0.000 0.941 113 K CB -0.298 32.206 32.500 0.006 0.000 0.759 113 K HN 0.466 nan 8.250 nan 0.000 0.472 114 A N 1.706 124.507 122.820 -0.033 0.000 1.851 114 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 114 A C 2.387 179.951 177.584 -0.034 0.000 1.195 114 A CA 2.086 54.103 52.037 -0.032 0.000 0.622 114 A CB -0.682 18.295 19.000 -0.038 0.000 0.831 114 A HN 0.341 nan 8.150 nan 0.000 0.444 115 A N -1.136 121.656 122.820 -0.047 0.000 1.898 115 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 115 A C 2.077 179.637 177.584 -0.039 0.000 1.183 115 A CA 1.348 53.358 52.037 -0.045 0.000 0.622 115 A CB -0.635 18.330 19.000 -0.059 0.000 0.824 115 A HN 0.628 nan 8.150 nan 0.000 0.444 116 L N -0.108 121.091 121.223 -0.041 0.000 2.064 116 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 116 L C 1.604 178.463 176.870 -0.018 0.000 1.077 116 L CA 1.723 56.545 54.840 -0.029 0.000 0.766 116 L CB -0.616 41.430 42.059 -0.021 0.000 0.890 116 L HN 0.422 nan 8.230 nan 0.000 0.435 117 A N 0.000 122.811 122.820 -0.016 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 117 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486