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 2qov_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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N -0.334 120.162 120.500 -0.008 0.000 2.574 2 R HA 0.733 5.073 4.340 -0.000 0.000 0.266 2 R C -0.570 175.724 176.300 -0.010 0.000 1.157 2 R CA -0.014 56.080 56.100 -0.009 0.000 1.187 2 R CB 0.858 31.152 30.300 -0.009 0.000 1.179 2 R HN 0.262 nan 8.270 nan 0.000 0.600 3 V N 1.372 121.279 119.914 -0.012 0.000 2.925 3 V HA 0.159 4.279 4.120 -0.000 0.000 0.311 3 V C 0.510 176.594 176.094 -0.018 0.000 1.104 3 V CA -0.848 61.443 62.300 -0.015 0.000 0.954 3 V CB 2.083 33.897 31.823 -0.015 0.000 1.022 3 V HN 0.833 nan 8.190 nan 0.000 0.427 4 K N 1.315 121.703 120.400 -0.019 0.000 2.015 4 K HA -0.156 4.164 4.320 -0.000 0.000 0.216 4 K C 1.343 177.926 176.600 -0.029 0.000 1.052 4 K CA 1.851 58.124 56.287 -0.023 0.000 0.937 4 K CB -0.131 32.355 32.500 -0.024 0.000 0.719 4 K HN 0.557 nan 8.250 nan 0.000 0.446 5 R N -0.186 120.294 120.500 -0.033 0.000 3.741 5 R HA -0.203 4.137 4.340 -0.000 0.000 0.292 5 R C 0.291 176.558 176.300 -0.055 0.000 1.176 5 R CA 0.670 56.744 56.100 -0.043 0.000 0.794 5 R CB -1.696 28.583 30.300 -0.036 0.000 1.213 5 R HN 0.554 nan 8.270 nan 0.000 0.494 6 G N -0.891 107.878 108.800 -0.053 0.000 2.887 6 G HA2 0.193 4.153 3.960 -0.000 0.000 0.210 6 G HA3 0.193 4.153 3.960 -0.000 0.000 0.210 6 G C 1.167 176.025 174.900 -0.070 0.000 1.964 6 G CA 0.345 45.409 45.100 -0.059 0.000 0.738 6 G HN 0.322 nan 8.290 nan 0.000 0.790 7 V N 0.747 120.630 119.914 -0.052 0.000 2.311 7 V HA -0.327 3.793 4.120 -0.000 0.000 0.259 7 V C 2.696 178.754 176.094 -0.061 0.000 1.086 7 V CA 2.643 64.914 62.300 -0.049 0.000 1.078 7 V CB -1.093 30.710 31.823 -0.033 0.000 0.668 7 V HN 0.393 nan 8.190 nan 0.000 0.452 8 I N 2.081 122.616 120.570 -0.058 0.000 2.093 8 I HA -0.304 3.866 4.170 -0.000 0.000 0.239 8 I C 2.926 178.992 176.117 -0.084 0.000 1.026 8 I CA 3.021 64.286 61.300 -0.058 0.000 1.295 8 I CB -1.433 36.536 38.000 -0.053 0.000 1.007 8 I HN 0.443 nan 8.210 nan 0.000 0.401 9 A N 0.789 123.528 122.820 -0.135 0.000 1.854 9 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 9 A C 2.345 179.753 177.584 -0.293 0.000 1.192 9 A CA 1.841 53.735 52.037 -0.239 0.000 0.611 9 A CB -0.806 17.996 19.000 -0.331 0.000 0.832 9 A HN 0.522 nan 8.150 nan 0.000 0.442 10 R N 0.274 120.628 120.500 -0.243 0.000 2.294 10 R HA -0.084 4.256 4.340 -0.000 0.000 0.250 10 R C 1.657 177.928 176.300 -0.049 0.000 1.181 10 R CA 1.947 57.964 56.100 -0.140 0.000 1.016 10 R CB -0.698 29.557 30.300 -0.075 0.000 0.869 10 R HN 0.379 nan 8.270 nan 0.000 0.476 11 A N 2.094 124.880 122.820 -0.056 0.000 1.849 11 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 11 A C 2.185 179.769 177.584 0.002 0.000 1.269 11 A CA 0.876 52.901 52.037 -0.020 0.000 0.605 11 A CB -0.617 18.369 19.000 -0.023 0.000 0.937 11 A HN 0.505 nan 8.150 nan 0.000 0.461 12 R N -0.571 119.926 120.500 -0.006 0.000 2.154 12 R HA -0.255 4.085 4.340 -0.000 0.000 0.248 12 R C 1.873 178.218 176.300 0.075 0.000 1.155 12 R CA 2.038 58.157 56.100 0.031 0.000 0.979 12 R CB -1.128 29.189 30.300 0.028 0.000 0.869 12 R HN 0.781 nan 8.270 nan 0.000 0.452 13 H N 0.721 119.713 119.070 -0.130 0.000 2.253 13 H HA -0.094 4.462 4.556 -0.000 0.000 0.296 13 H C 2.020 177.257 175.328 -0.151 0.000 1.067 13 H CA 1.709 57.589 56.048 -0.280 0.000 1.245 13 H CB 0.043 29.586 29.762 -0.364 0.000 1.364 13 H HN 0.189 nan 8.280 nan 0.000 0.494 14 K N 0.949 121.371 120.400 0.036 0.000 2.281 14 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 14 K C 2.191 178.799 176.600 0.013 0.000 1.046 14 K CA 0.715 57.006 56.287 0.006 0.000 0.938 14 K CB 0.081 32.585 32.500 0.006 0.000 0.737 14 K HN 0.098 nan 8.250 nan 0.000 0.458 15 K N 0.636 121.053 120.400 0.028 0.000 2.152 15 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 15 K C 1.590 178.209 176.600 0.031 0.000 1.048 15 K CA 1.311 57.614 56.287 0.027 0.000 0.933 15 K CB 0.049 32.571 32.500 0.038 0.000 0.721 15 K HN 0.085 nan 8.250 nan 0.000 0.447 16 I N 0.307 120.913 120.570 0.059 0.000 2.729 16 I HA -0.147 4.023 4.170 -0.000 0.000 0.256 16 I C 1.901 178.046 176.117 0.047 0.000 1.115 16 I CA 0.193 61.537 61.300 0.073 0.000 1.446 16 I CB -0.414 37.711 38.000 0.208 0.000 1.176 16 I HN 0.038 nan 8.210 nan 0.000 0.446 17 L N 0.807 122.059 121.223 0.048 0.000 2.270 17 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 17 L C 2.123 178.978 176.870 -0.026 0.000 1.107 17 L CA 1.954 56.805 54.840 0.018 0.000 0.772 17 L CB -0.754 41.298 42.059 -0.012 0.000 0.902 17 L HN 0.159 nan 8.230 nan 0.000 0.439 18 K N -1.413 118.971 120.400 -0.028 0.000 2.287 18 K HA 0.016 4.336 4.320 -0.000 0.000 0.199 18 K C 1.836 178.394 176.600 -0.071 0.000 1.061 18 K CA 0.425 56.684 56.287 -0.048 0.000 0.976 18 K CB -0.024 32.460 32.500 -0.027 0.000 0.898 18 K HN 0.386 nan 8.250 nan 0.000 0.492 19 Q N 0.316 120.087 119.800 -0.049 0.000 2.268 19 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 19 Q C -0.044 175.887 176.000 -0.114 0.000 0.988 19 Q CA 1.136 56.908 55.803 -0.053 0.000 0.883 19 Q CB -0.027 28.693 28.738 -0.029 0.000 0.911 19 Q HN 0.240 nan 8.270 nan 0.000 0.430 20 A N 1.172 123.876 122.820 -0.194 0.000 2.328 20 A HA 0.429 4.749 4.320 -0.000 0.000 0.318 20 A C -0.590 176.661 177.584 -0.555 0.000 1.347 20 A CA -0.499 51.239 52.037 -0.499 0.000 0.842 20 A CB 0.666 19.438 19.000 -0.381 0.000 1.148 20 A HN -0.143 nan 8.150 nan 0.000 0.499 21 K N 1.009 121.054 120.400 -0.592 0.000 2.541 21 K HA 0.612 4.932 4.320 -0.000 0.000 0.250 21 K C 0.399 176.856 176.600 -0.238 0.000 0.950 21 K CA 0.199 56.289 56.287 -0.328 0.000 0.805 21 K CB 1.745 34.154 32.500 -0.152 0.000 1.166 21 K HN 1.531 nan 8.250 nan 0.000 0.430 22 G N 2.210 110.954 108.800 -0.094 0.000 2.192 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 22 G C -0.363 174.738 174.900 0.334 0.000 0.999 22 G CA -0.431 44.735 45.100 0.110 0.000 0.659 22 G HN 0.518 nan 8.290 nan 0.000 0.503 23 Y N 0.042 120.377 120.300 0.060 0.000 2.308 23 Y HA 0.529 5.079 4.550 -0.000 0.000 0.329 23 Y C 0.866 176.839 175.900 0.121 0.000 1.111 23 Y CA -1.515 56.631 58.100 0.077 0.000 1.179 23 Y CB 0.817 39.307 38.460 0.049 0.000 1.201 23 Y HN 0.171 nan 8.280 nan 0.000 0.483 24 Y N 2.413 122.808 120.300 0.159 0.000 2.379 24 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 24 Y C 0.646 176.595 175.900 0.082 0.000 1.238 24 Y CA 0.536 58.690 58.100 0.089 0.000 1.405 24 Y CB 0.297 38.787 38.460 0.050 0.000 1.310 24 Y HN 0.861 nan 8.280 nan 0.000 0.569 25 G N 2.435 110.824 108.800 -0.686 0.000 2.750 25 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.228 25 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.228 25 G C 0.674 175.457 174.900 -0.196 0.000 1.367 25 G CA 0.075 44.807 45.100 -0.614 0.000 0.871 25 G HN 1.582 nan 8.290 nan 0.000 0.560 26 A N -0.457 122.276 122.820 -0.145 0.000 2.186 26 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 26 A C 2.327 179.904 177.584 -0.012 0.000 1.159 26 A CA 2.111 54.114 52.037 -0.056 0.000 0.680 26 A CB -0.438 18.535 19.000 -0.046 0.000 0.787 26 A HN 0.800 nan 8.150 nan 0.000 0.467 27 R N -0.481 120.019 120.500 -0.000 0.000 2.276 27 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 27 R C 1.394 177.760 176.300 0.111 0.000 1.161 27 R CA 1.506 57.663 56.100 0.096 0.000 1.007 27 R CB -0.220 30.178 30.300 0.164 0.000 0.867 27 R HN 0.498 nan 8.270 nan 0.000 0.472 28 S N -0.761 114.966 115.700 0.044 0.000 2.593 28 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 28 S C 0.182 174.774 174.600 -0.014 0.000 1.059 28 S CA -0.327 57.858 58.200 -0.024 0.000 0.953 28 S CB 0.768 63.946 63.200 -0.036 0.000 0.897 28 S HN 0.302 nan 8.310 nan 0.000 0.507 29 R N 1.494 121.995 120.500 0.002 0.000 3.057 29 R HA 0.740 5.080 4.340 -0.000 0.000 0.291 29 R C -0.639 175.668 176.300 0.011 0.000 1.394 29 R CA -0.146 55.956 56.100 0.004 0.000 1.630 29 R CB 0.634 30.937 30.300 0.004 0.000 1.268 29 R HN 0.126 nan 8.270 nan 0.000 0.621 30 V N 0.236 120.167 119.914 0.028 0.000 3.453 30 V HA 0.094 4.214 4.120 -0.000 0.000 0.307 30 V C -1.586 174.574 176.094 0.110 0.000 1.931 30 V CA -0.432 61.896 62.300 0.047 0.000 0.949 30 V CB 1.218 33.058 31.823 0.028 0.000 1.012 30 V HN 0.381 nan 8.190 nan 0.000 0.478 31 Y N 0.102 120.362 120.300 -0.067 0.000 3.324 31 Y HA 0.426 4.976 4.550 -0.000 0.000 0.187 31 Y C 2.138 178.027 175.900 -0.019 0.000 0.920 31 Y CA 1.456 59.500 58.100 -0.093 0.000 1.710 31 Y CB -0.195 38.099 38.460 -0.277 0.000 1.461 31 Y HN 0.519 nan 8.280 nan 0.000 0.360 32 R N 0.366 120.691 120.500 -0.291 0.000 2.227 32 R HA -0.266 4.074 4.340 -0.000 0.000 0.259 32 R C 1.854 178.017 176.300 -0.229 0.000 1.139 32 R CA 3.281 59.171 56.100 -0.349 0.000 0.969 32 R CB -0.988 29.225 30.300 -0.145 0.000 0.903 32 R HN 0.483 nan 8.270 nan 0.000 0.452 33 V N -3.634 116.220 119.914 -0.100 0.000 2.492 33 V HA 0.182 4.302 4.120 -0.000 0.000 0.241 33 V C 2.247 178.359 176.094 0.029 0.000 1.041 33 V CA 1.055 63.340 62.300 -0.025 0.000 1.057 33 V CB -0.984 30.833 31.823 -0.010 0.000 0.711 33 V HN 0.277 nan 8.190 nan 0.000 0.468 34 A N 0.671 123.517 122.820 0.044 0.000 1.954 34 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 34 A C 2.088 179.739 177.584 0.112 0.000 1.199 34 A CA 2.665 54.760 52.037 0.097 0.000 0.657 34 A CB -1.084 17.981 19.000 0.108 0.000 0.823 34 A HN 0.744 nan 8.150 nan 0.000 0.463 35 F N 0.394 120.280 119.950 -0.107 0.000 1.997 35 F HA -0.242 4.285 4.527 0.000 0.000 0.296 35 F C 2.636 178.402 175.800 -0.058 0.000 1.160 35 F CA 2.433 60.366 58.000 -0.112 0.000 1.176 35 F CB -0.822 37.919 39.000 -0.431 0.000 0.964 35 F HN 0.354 nan 8.300 nan 0.000 0.484 36 Q N 0.478 120.436 119.800 0.264 0.000 2.082 36 Q HA -0.329 4.011 4.340 -0.000 0.000 0.211 36 Q C 2.399 178.414 176.000 0.024 0.000 1.002 36 Q CA 2.058 57.945 55.803 0.140 0.000 0.868 36 Q CB -0.940 27.857 28.738 0.098 0.000 0.931 36 Q HN 0.615 nan 8.270 nan 0.000 0.414 37 A N 0.574 123.429 122.820 0.059 0.000 1.896 37 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 37 A C 2.391 180.031 177.584 0.092 0.000 1.206 37 A CA 2.217 54.307 52.037 0.089 0.000 0.647 37 A CB -1.216 17.908 19.000 0.206 0.000 0.828 37 A HN 0.250 nan 8.150 nan 0.000 0.455 38 V N 0.664 120.627 119.914 0.082 0.000 2.220 38 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 38 V C 2.447 178.501 176.094 -0.067 0.000 1.049 38 V CA 2.031 64.353 62.300 0.035 0.000 1.003 38 V CB -0.794 30.972 31.823 -0.096 0.000 0.634 38 V HN 0.570 nan 8.190 nan 0.000 0.444 39 I N -0.343 120.103 120.570 -0.207 0.000 2.132 39 I HA -0.365 3.805 4.170 -0.000 0.000 0.238 39 I C 2.558 178.605 176.117 -0.117 0.000 1.012 39 I CA 2.050 63.238 61.300 -0.187 0.000 1.288 39 I CB -1.479 36.421 38.000 -0.166 0.000 0.997 39 I HN 0.357 nan 8.210 nan 0.000 0.402 40 K N 0.684 121.019 120.400 -0.109 0.000 2.015 40 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 40 K C 2.150 178.651 176.600 -0.164 0.000 1.052 40 K CA 2.038 58.211 56.287 -0.190 0.000 0.937 40 K CB -0.794 31.642 32.500 -0.107 0.000 0.719 40 K HN 0.415 nan 8.250 nan 0.000 0.446 41 A N 0.361 123.205 122.820 0.040 0.000 1.863 41 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 41 A C 2.441 180.094 177.584 0.115 0.000 1.233 41 A CA 3.104 55.239 52.037 0.164 0.000 0.655 41 A CB -1.600 17.483 19.000 0.138 0.000 0.839 41 A HN 0.487 nan 8.150 nan 0.000 0.454 42 G N -1.315 107.510 108.800 0.042 0.000 2.574 42 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 42 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 42 G C 1.573 176.503 174.900 0.050 0.000 1.173 42 G CA 1.331 46.453 45.100 0.036 0.000 0.772 42 G HN 0.703 nan 8.290 nan 0.000 0.585 43 Q N -0.625 119.156 119.800 -0.032 0.000 2.096 43 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 43 Q C 2.345 178.334 176.000 -0.017 0.000 0.993 43 Q CA 1.980 57.748 55.803 -0.057 0.000 0.862 43 Q CB -0.371 28.229 28.738 -0.229 0.000 0.915 43 Q HN 0.751 nan 8.270 nan 0.000 0.416 44 Y N 0.005 120.319 120.300 0.023 0.000 2.089 44 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 44 Y C 2.616 178.526 175.900 0.018 0.000 1.139 44 Y CA 0.526 58.625 58.100 -0.001 0.000 1.123 44 Y CB -0.455 37.990 38.460 -0.024 0.000 0.980 44 Y HN 0.194 nan 8.280 nan 0.000 0.493 45 A N 0.113 123.063 122.820 0.216 0.000 1.896 45 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 45 A C 2.040 179.729 177.584 0.176 0.000 1.206 45 A CA 2.330 54.457 52.037 0.149 0.000 0.647 45 A CB -1.602 17.471 19.000 0.121 0.000 0.828 45 A HN 0.648 nan 8.150 nan 0.000 0.455 46 Y N 0.492 120.811 120.300 0.031 0.000 2.128 46 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 46 Y C 2.523 178.433 175.900 0.018 0.000 1.154 46 Y CA 2.062 60.172 58.100 0.016 0.000 1.149 46 Y CB -0.667 37.793 38.460 0.000 0.000 0.976 46 Y HN 0.375 nan 8.280 nan 0.000 0.505 47 R N 0.158 120.617 120.500 -0.068 0.000 2.070 47 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 47 R C 1.768 178.021 176.300 -0.077 0.000 1.147 47 R CA 2.081 58.079 56.100 -0.170 0.000 0.924 47 R CB -0.549 29.709 30.300 -0.069 0.000 0.827 47 R HN 0.282 nan 8.270 nan 0.000 0.431 48 D N 0.155 120.555 120.400 -0.000 0.000 2.228 48 D HA -0.184 4.456 4.640 -0.000 0.000 0.203 48 D C 1.844 178.127 176.300 -0.029 0.000 0.988 48 D CA 0.984 54.970 54.000 -0.024 0.000 0.864 48 D CB -0.310 40.481 40.800 -0.016 0.000 0.928 48 D HN 0.130 nan 8.370 nan 0.000 0.469 49 R N 0.080 120.587 120.500 0.013 0.000 2.226 49 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 49 R C 1.536 177.841 176.300 0.008 0.000 1.161 49 R CA 1.203 57.325 56.100 0.037 0.000 0.997 49 R CB 0.097 30.464 30.300 0.112 0.000 0.870 49 R HN 0.044 nan 8.270 nan 0.000 0.465 50 R N -1.325 119.156 120.500 -0.032 0.000 2.123 50 R HA 0.192 4.532 4.340 -0.000 0.000 0.209 50 R C 2.061 178.325 176.300 -0.059 0.000 1.078 50 R CA 0.848 56.924 56.100 -0.041 0.000 1.028 50 R CB -0.357 29.900 30.300 -0.072 0.000 0.939 50 R HN 0.211 nan 8.270 nan 0.000 0.463 51 Q N 0.509 120.261 119.800 -0.080 0.000 2.133 51 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 51 Q C 2.074 177.982 176.000 -0.153 0.000 0.991 51 Q CA 2.074 57.813 55.803 -0.107 0.000 0.867 51 Q CB -0.200 28.471 28.738 -0.111 0.000 0.911 51 Q HN 0.224 nan 8.270 nan 0.000 0.417 52 R N 1.230 121.629 120.500 -0.169 0.000 2.112 52 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 52 R C 1.791 177.967 176.300 -0.206 0.000 1.137 52 R CA 2.231 58.169 56.100 -0.270 0.000 0.944 52 R CB -0.176 30.020 30.300 -0.173 0.000 0.857 52 R HN 0.158 nan 8.270 nan 0.000 0.435 53 K N -0.103 120.258 120.400 -0.066 0.000 2.103 53 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 53 K C 2.409 178.986 176.600 -0.040 0.000 1.048 53 K CA 2.010 58.301 56.287 0.006 0.000 0.930 53 K CB -0.154 32.370 32.500 0.040 0.000 0.716 53 K HN 0.334 nan 8.250 nan 0.000 0.444 54 R N 0.918 121.371 120.500 -0.078 0.000 2.062 54 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 54 R C 2.484 178.700 176.300 -0.139 0.000 1.125 54 R CA 1.140 57.193 56.100 -0.079 0.000 0.966 54 R CB -0.205 30.052 30.300 -0.072 0.000 0.861 54 R HN 0.259 nan 8.270 nan 0.000 0.433 55 Q N 0.400 120.074 119.800 -0.210 0.000 1.948 55 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 55 Q C 2.042 177.862 176.000 -0.300 0.000 0.992 55 Q CA 1.877 57.519 55.803 -0.269 0.000 0.849 55 Q CB -0.391 28.120 28.738 -0.378 0.000 0.918 55 Q HN 0.314 nan 8.270 nan 0.000 0.421 56 F N 0.684 120.352 119.950 -0.471 0.000 2.115 56 F HA -0.321 4.206 4.527 0.000 0.000 0.300 56 F C 2.824 177.864 175.800 -1.267 0.000 1.092 56 F CA 1.057 58.512 58.000 -0.909 0.000 1.245 56 F CB -0.143 38.260 39.000 -0.996 0.000 0.995 56 F HN 0.149 nan 8.300 nan 0.000 0.481 57 R N 0.792 120.954 120.500 -0.564 0.000 2.075 57 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 57 R C 2.003 178.272 176.300 -0.051 0.000 1.140 57 R CA 1.808 57.830 56.100 -0.130 0.000 0.928 57 R CB -0.531 29.816 30.300 0.077 0.000 0.834 57 R HN 0.273 nan 8.270 nan 0.000 0.429 58 Q N 0.465 120.211 119.800 -0.090 0.000 2.515 58 Q HA -0.115 4.225 4.340 -0.000 0.000 0.215 58 Q C 1.744 177.685 176.000 -0.098 0.000 0.983 58 Q CA 0.642 56.400 55.803 -0.074 0.000 0.905 58 Q CB 0.072 28.763 28.738 -0.079 0.000 0.961 58 Q HN 0.377 nan 8.270 nan 0.000 0.503 59 L N -1.298 119.832 121.223 -0.154 0.000 2.269 59 L HA -0.018 4.322 4.340 -0.000 0.000 0.200 59 L C 1.468 178.305 176.870 -0.054 0.000 1.069 59 L CA 1.042 55.798 54.840 -0.139 0.000 0.804 59 L CB -0.673 41.278 42.059 -0.180 0.000 0.987 59 L HN 0.345 nan 8.230 nan 0.000 0.468 60 W N 1.424 122.716 121.300 -0.014 0.000 2.332 60 W HA -0.201 4.459 4.660 0.000 0.000 0.321 60 W C 2.708 179.159 176.519 -0.113 0.000 1.219 60 W CA 1.213 58.522 57.345 -0.061 0.000 1.277 60 W CB -1.270 28.165 29.460 -0.042 0.000 1.161 60 W HN 0.147 nan 8.180 nan 0.000 0.476 61 I N 0.753 121.386 120.570 0.105 0.000 2.229 61 I HA -0.380 3.790 4.170 -0.000 0.000 0.250 61 I C 2.543 178.512 176.117 -0.247 0.000 1.096 61 I CA 1.790 62.958 61.300 -0.220 0.000 1.358 61 I CB -1.101 36.724 38.000 -0.292 0.000 1.047 61 I HN -0.126 nan 8.210 nan 0.000 0.422 62 A N 1.383 124.133 122.820 -0.115 0.000 1.858 62 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 62 A C 2.415 179.958 177.584 -0.069 0.000 1.190 62 A CA 1.936 53.917 52.037 -0.092 0.000 0.617 62 A CB -0.563 18.400 19.000 -0.062 0.000 0.827 62 A HN 0.409 nan 8.150 nan 0.000 0.443 63 R N -0.369 120.106 120.500 -0.041 0.000 2.062 63 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 63 R C 1.939 178.200 176.300 -0.065 0.000 1.136 63 R CA 1.343 57.413 56.100 -0.051 0.000 0.948 63 R CB -0.720 29.553 30.300 -0.046 0.000 0.845 63 R HN 0.418 nan 8.270 nan 0.000 0.430 64 I N 2.277 122.821 120.570 -0.043 0.000 2.103 64 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 64 I C 2.165 178.340 176.117 0.097 0.000 1.036 64 I CA 1.879 63.195 61.300 0.026 0.000 1.300 64 I CB -1.658 36.433 38.000 0.152 0.000 1.010 64 I HN 0.265 nan 8.210 nan 0.000 0.406 65 N N 1.071 119.800 118.700 0.048 0.000 2.043 65 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 65 N C 1.848 177.399 175.510 0.068 0.000 1.037 65 N CA 2.234 55.359 53.050 0.125 0.000 0.851 65 N CB -0.290 38.210 38.487 0.022 0.000 1.027 65 N HN 0.363 nan 8.380 nan 0.000 0.422 66 A N 0.379 123.205 122.820 0.011 0.000 1.903 66 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 66 A C 2.413 180.004 177.584 0.011 0.000 1.191 66 A CA 2.522 54.561 52.037 0.003 0.000 0.638 66 A CB -1.563 17.425 19.000 -0.021 0.000 0.823 66 A HN 0.548 nan 8.150 nan 0.000 0.451 67 A N -0.304 122.508 122.820 -0.014 0.000 1.851 67 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 67 A C 2.573 180.257 177.584 0.166 0.000 1.195 67 A CA 2.594 54.648 52.037 0.027 0.000 0.622 67 A CB -1.276 17.560 19.000 -0.273 0.000 0.831 67 A HN 1.279 nan 8.150 nan 0.000 0.444 68 A N -1.000 121.881 122.820 0.101 0.000 1.978 68 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 68 A C 2.159 179.734 177.584 -0.015 0.000 1.170 68 A CA 2.085 54.083 52.037 -0.065 0.000 0.636 68 A CB -0.431 18.427 19.000 -0.236 0.000 0.810 68 A HN 0.426 nan 8.150 nan 0.000 0.448 69 R N -0.782 119.737 120.500 0.032 0.000 2.096 69 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 69 R C 2.220 178.530 176.300 0.016 0.000 1.127 69 R CA 1.682 57.800 56.100 0.030 0.000 0.968 69 R CB -0.518 29.803 30.300 0.034 0.000 0.861 69 R HN 0.510 nan 8.270 nan 0.000 0.440 70 Q N 0.169 119.983 119.800 0.023 0.000 2.297 70 Q HA -0.026 4.314 4.340 -0.000 0.000 0.208 70 Q C -0.490 175.508 176.000 -0.002 0.000 0.981 70 Q CA 1.085 56.899 55.803 0.018 0.000 0.876 70 Q CB -0.010 28.752 28.738 0.039 0.000 0.921 70 Q HN 0.276 nan 8.270 nan 0.000 0.446 71 N N -1.924 116.762 118.700 -0.023 0.000 2.525 71 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 71 N C -0.271 175.213 175.510 -0.043 0.000 1.242 71 N CA -0.005 53.013 53.050 -0.055 0.000 0.905 71 N CB 0.403 38.817 38.487 -0.121 0.000 1.258 71 N HN 0.013 nan 8.380 nan 0.000 0.551 72 G N -0.119 108.656 108.800 -0.043 0.000 3.090 72 G HA2 0.364 4.324 3.960 -0.000 0.000 0.259 72 G HA3 0.364 4.324 3.960 -0.000 0.000 0.259 72 G C -0.235 174.652 174.900 -0.020 0.000 0.797 72 G CA 0.527 45.613 45.100 -0.024 0.000 2.032 72 G HN 0.422 nan 8.290 nan 0.000 0.614 73 I N -0.106 120.454 120.570 -0.018 0.000 2.828 73 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 73 I C -0.563 175.577 176.117 0.039 0.000 1.459 73 I CA -0.849 60.455 61.300 0.006 0.000 1.015 73 I CB 2.181 40.164 38.000 -0.028 0.000 1.345 73 I HN 0.123 nan 8.210 nan 0.000 0.449 74 S N 5.520 121.276 115.700 0.093 0.000 2.501 74 S HA 0.358 4.828 4.470 -0.000 0.000 0.301 74 S C 0.885 175.632 174.600 0.245 0.000 1.096 74 S CA -0.375 57.911 58.200 0.143 0.000 1.063 74 S CB 0.999 64.268 63.200 0.115 0.000 1.042 74 S HN 0.823 nan 8.310 nan 0.000 0.494 75 Y N 4.021 124.435 120.300 0.189 0.000 2.096 75 Y HA -0.289 4.261 4.550 0.000 0.000 0.276 75 Y C 2.248 178.280 175.900 0.221 0.000 1.209 75 Y CA 2.496 60.771 58.100 0.291 0.000 1.137 75 Y CB -1.052 37.527 38.460 0.198 0.000 0.956 75 Y HN 0.786 nan 8.280 nan 0.000 0.506 76 S N 0.257 115.998 115.700 0.067 0.000 2.392 76 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 76 S C 1.837 176.380 174.600 -0.097 0.000 1.041 76 S CA 2.155 60.320 58.200 -0.057 0.000 1.100 76 S CB -0.420 62.811 63.200 0.051 0.000 1.029 76 S HN 0.507 nan 8.310 nan 0.000 0.424 77 K N 0.110 120.513 120.400 0.005 0.000 2.366 77 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 77 K C 1.772 178.403 176.600 0.053 0.000 1.044 77 K CA 0.418 56.711 56.287 0.012 0.000 0.973 77 K CB -0.196 32.326 32.500 0.037 0.000 0.767 77 K HN 0.426 nan 8.250 nan 0.000 0.475 78 F N 1.731 121.633 119.950 -0.081 0.000 2.014 78 F HA -0.265 4.262 4.527 -0.000 0.000 0.295 78 F C 2.149 177.893 175.800 -0.095 0.000 1.145 78 F CA 1.031 59.001 58.000 -0.050 0.000 1.178 78 F CB -0.078 38.935 39.000 0.021 0.000 0.972 78 F HN -0.102 nan 8.300 nan 0.000 0.476 79 I N 1.766 121.976 120.570 -0.600 0.000 2.163 79 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 79 I C 2.144 178.037 176.117 -0.374 0.000 1.085 79 I CA 2.253 63.143 61.300 -0.683 0.000 1.347 79 I CB -1.427 36.162 38.000 -0.684 0.000 1.044 79 I HN 0.520 nan 8.210 nan 0.000 0.408 80 N N 0.518 119.063 118.700 -0.258 0.000 2.184 80 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 80 N C 1.904 177.345 175.510 -0.115 0.000 1.011 80 N CA 1.528 54.489 53.050 -0.149 0.000 0.867 80 N CB -0.220 38.210 38.487 -0.095 0.000 0.993 80 N HN 0.512 nan 8.380 nan 0.000 0.433 81 G N 1.461 110.194 108.800 -0.110 0.000 2.414 81 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 81 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 81 G C 1.663 176.507 174.900 -0.093 0.000 1.188 81 G CA 0.457 45.520 45.100 -0.060 0.000 0.783 81 G HN 0.251 nan 8.290 nan 0.000 0.537 82 L N 0.414 121.529 121.223 -0.179 0.000 2.187 82 L HA -0.090 4.250 4.340 -0.000 0.000 0.213 82 L C 2.695 179.492 176.870 -0.122 0.000 1.100 82 L CA 1.520 56.262 54.840 -0.164 0.000 0.765 82 L CB -0.334 41.562 42.059 -0.271 0.000 0.904 82 L HN 0.237 nan 8.230 nan 0.000 0.437 83 K N 0.794 121.116 120.400 -0.130 0.000 1.984 83 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 83 K C 1.968 178.531 176.600 -0.063 0.000 1.046 83 K CA 1.339 57.570 56.287 -0.093 0.000 0.934 83 K CB 0.023 32.466 32.500 -0.096 0.000 0.717 83 K HN -0.071 nan 8.250 nan 0.000 0.438 84 K N 0.345 120.711 120.400 -0.057 0.000 2.555 84 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 84 K C 0.081 176.661 176.600 -0.032 0.000 1.032 84 K CA 0.721 56.986 56.287 -0.038 0.000 1.004 84 K CB 0.226 32.708 32.500 -0.030 0.000 0.804 84 K HN 0.256 nan 8.250 nan 0.000 0.496 85 A N 1.593 124.389 122.820 -0.040 0.000 3.245 85 A HA 0.134 4.454 4.320 -0.000 0.000 0.282 85 A C 0.101 177.667 177.584 -0.031 0.000 1.417 85 A CA -0.288 51.731 52.037 -0.031 0.000 1.149 85 A CB -0.112 18.869 19.000 -0.032 0.000 1.155 85 A HN 0.127 nan 8.150 nan 0.000 0.602 86 S N 0.374 116.058 115.700 -0.027 0.000 4.344 86 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 86 S C 1.324 175.908 174.600 -0.027 0.000 0.655 86 S CA 0.742 58.928 58.200 -0.023 0.000 1.293 86 S CB -1.402 61.788 63.200 -0.017 0.000 2.077 86 S HN 1.800 nan 8.310 nan 0.000 0.348 87 V N 2.629 122.525 119.914 -0.031 0.000 0.665 87 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 87 V C 1.030 177.098 176.094 -0.043 0.000 1.146 87 V CA 2.017 64.297 62.300 -0.033 0.000 3.179 87 V CB -1.706 30.103 31.823 -0.024 0.000 0.385 87 V HN 1.264 nan 8.190 nan 0.000 0.368 88 E N 0.043 120.222 120.200 -0.035 0.000 2.246 88 E HA -0.225 4.125 4.350 -0.000 0.000 0.173 88 E C 0.440 177.010 176.600 -0.050 0.000 1.532 88 E CA 0.971 57.349 56.400 -0.037 0.000 0.672 88 E CB -0.949 28.725 29.700 -0.042 0.000 1.078 88 E HN 0.560 nan 8.360 nan 0.000 0.338 89 I N 1.146 121.691 120.570 -0.042 0.000 2.138 89 I HA -0.211 3.959 4.170 -0.000 0.000 0.225 89 I C 1.672 177.756 176.117 -0.055 0.000 1.057 89 I CA 1.719 62.990 61.300 -0.049 0.000 1.343 89 I CB -0.965 37.011 38.000 -0.040 0.000 1.118 89 I HN 0.420 nan 8.210 nan 0.000 0.395 90 D N -0.348 120.022 120.400 -0.050 0.000 3.006 90 D HA -0.226 4.414 4.640 -0.000 0.000 0.208 90 D C 0.517 176.757 176.300 -0.100 0.000 1.116 90 D CA 1.219 55.186 54.000 -0.055 0.000 0.998 90 D CB -0.437 40.350 40.800 -0.022 0.000 1.124 90 D HN 0.329 nan 8.370 nan 0.000 0.413 91 R N -1.901 118.536 120.500 -0.105 0.000 3.619 91 R HA -0.277 4.063 4.340 -0.000 0.000 0.573 91 R C 0.445 176.639 176.300 -0.176 0.000 0.241 91 R CA 1.701 57.711 56.100 -0.149 0.000 1.771 91 R CB -0.358 29.810 30.300 -0.220 0.000 0.954 91 R HN 0.192 nan 8.270 nan 0.000 0.588 92 K N 0.182 120.440 120.400 -0.237 0.000 2.358 92 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 92 K C 1.492 177.739 176.600 -0.589 0.000 1.025 92 K CA 0.530 56.706 56.287 -0.186 0.000 1.104 92 K CB 0.299 32.834 32.500 0.059 0.000 0.855 92 K HN 0.411 nan 8.250 nan 0.000 0.531 93 I N -0.085 119.871 120.570 -1.022 0.000 2.685 93 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 93 I C 1.185 176.869 176.117 -0.722 0.000 1.102 93 I CA 0.409 60.729 61.300 -1.634 0.000 1.442 93 I CB 0.303 37.236 38.000 -1.777 0.000 1.194 93 I HN -0.021 nan 8.210 nan 0.000 0.448 94 L N 1.861 122.815 121.223 -0.447 0.000 2.261 94 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 94 L C 2.788 179.548 176.870 -0.182 0.000 1.114 94 L CA 1.816 56.515 54.840 -0.235 0.000 0.777 94 L CB -2.138 39.831 42.059 -0.149 0.000 0.910 94 L HN 0.397 nan 8.230 nan 0.000 0.440 95 A N 0.314 123.007 122.820 -0.211 0.000 2.234 95 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 95 A C 1.938 179.394 177.584 -0.212 0.000 1.167 95 A CA 1.438 53.394 52.037 -0.136 0.000 0.698 95 A CB -0.770 18.184 19.000 -0.077 0.000 0.779 95 A HN 0.551 nan 8.150 nan 0.000 0.475 96 D N 0.802 121.066 120.400 -0.226 0.000 2.311 96 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 96 D C 1.520 177.699 176.300 -0.200 0.000 0.972 96 D CA 1.265 55.136 54.000 -0.216 0.000 0.887 96 D CB -0.702 39.986 40.800 -0.186 0.000 0.915 96 D HN 0.693 nan 8.370 nan 0.000 0.497 97 I N -2.880 117.620 120.570 -0.117 0.000 2.953 97 I HA -0.058 4.112 4.170 -0.000 0.000 0.271 97 I C 1.795 177.881 176.117 -0.052 0.000 1.286 97 I CA 1.013 62.303 61.300 -0.016 0.000 1.449 97 I CB -0.557 37.477 38.000 0.057 0.000 1.086 97 I HN 0.068 nan 8.210 nan 0.000 0.483 98 A N 0.508 123.163 122.820 -0.275 0.000 2.278 98 A HA 0.342 4.662 4.320 -0.000 0.000 0.212 98 A C 1.934 179.369 177.584 -0.249 0.000 1.213 98 A CA 0.401 52.169 52.037 -0.449 0.000 0.840 98 A CB -0.156 18.120 19.000 -1.207 0.000 0.866 98 A HN 0.350 nan 8.150 nan 0.000 0.489 99 V N -1.891 117.878 119.914 -0.242 0.000 2.854 99 V HA 0.245 4.365 4.120 -0.000 0.000 0.236 99 V C 0.448 176.419 176.094 -0.206 0.000 1.157 99 V CA 0.466 62.573 62.300 -0.321 0.000 1.187 99 V CB -0.288 31.173 31.823 -0.603 0.000 0.949 99 V HN 0.460 nan 8.190 nan 0.000 0.488 100 F N 1.063 121.007 119.950 -0.011 0.000 2.421 100 F HA 0.446 4.973 4.527 -0.000 0.000 0.337 100 F C 0.543 176.355 175.800 0.020 0.000 1.105 100 F CA -0.302 57.700 58.000 0.004 0.000 1.049 100 F CB 1.200 40.198 39.000 -0.002 0.000 1.139 100 F HN 0.172 nan 8.300 nan 0.000 0.479 101 D N 2.319 122.856 120.400 0.227 0.000 2.746 101 D HA -0.219 4.421 4.640 -0.000 0.000 0.241 101 D C 0.977 177.364 176.300 0.146 0.000 1.140 101 D CA 0.576 54.663 54.000 0.145 0.000 0.707 101 D CB -0.552 40.324 40.800 0.127 0.000 1.034 101 D HN 0.711 nan 8.370 nan 0.000 0.423 102 K N -0.321 120.161 120.400 0.136 0.000 2.160 102 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 102 K C 2.058 178.767 176.600 0.181 0.000 1.047 102 K CA 1.606 57.987 56.287 0.157 0.000 0.930 102 K CB 0.073 32.642 32.500 0.116 0.000 0.720 102 K HN 0.317 nan 8.250 nan 0.000 0.450 103 V N 1.334 121.315 119.914 0.113 0.000 2.324 103 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 103 V C 1.355 177.497 176.094 0.081 0.000 1.060 103 V CA 1.444 63.786 62.300 0.070 0.000 1.042 103 V CB -0.890 30.961 31.823 0.047 0.000 0.650 103 V HN 0.393 nan 8.190 nan 0.000 0.450 104 A N -0.808 122.087 122.820 0.125 0.000 2.492 104 A HA 0.326 4.646 4.320 -0.000 0.000 0.236 104 A C 0.986 178.734 177.584 0.272 0.000 1.078 104 A CA 0.445 52.571 52.037 0.147 0.000 0.773 104 A CB -0.433 18.655 19.000 0.147 0.000 1.023 104 A HN 1.145 nan 8.150 nan 0.000 0.504 105 F N -0.141 119.831 119.950 0.037 0.000 2.586 105 F HA -0.351 4.176 4.527 0.000 0.000 0.638 105 F C 1.304 177.118 175.800 0.023 0.000 0.493 105 F CA 2.865 60.898 58.000 0.054 0.000 0.761 105 F CB -2.042 36.991 39.000 0.055 0.000 1.635 105 F HN 0.569 nan 8.300 nan 0.000 0.259 106 T N 1.034 115.194 114.554 -0.656 0.000 2.778 106 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 106 T C 2.016 176.452 174.700 -0.440 0.000 1.050 106 T CA 2.257 63.921 62.100 -0.727 0.000 1.137 106 T CB -0.756 67.956 68.868 -0.259 0.000 0.860 106 T HN 0.779 nan 8.240 nan 0.000 0.468 107 A N 0.652 123.331 122.820 -0.236 0.000 1.930 107 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 107 A C 2.229 179.749 177.584 -0.107 0.000 1.176 107 A CA 0.624 52.583 52.037 -0.130 0.000 0.632 107 A CB -0.688 18.277 19.000 -0.058 0.000 0.819 107 A HN 0.446 nan 8.150 nan 0.000 0.445 108 L N -0.051 121.121 121.223 -0.085 0.000 2.189 108 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 108 L C 2.453 179.361 176.870 0.063 0.000 1.097 108 L CA 1.085 55.947 54.840 0.037 0.000 0.764 108 L CB -0.405 41.761 42.059 0.178 0.000 0.900 108 L HN 0.287 nan 8.230 nan 0.000 0.436 109 V N -0.856 118.976 119.914 -0.137 0.000 2.261 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 109 V C 2.425 178.501 176.094 -0.030 0.000 1.047 109 V CA 1.919 64.142 62.300 -0.129 0.000 1.015 109 V CB -0.491 31.086 31.823 -0.410 0.000 0.642 109 V HN 0.371 nan 8.190 nan 0.000 0.446 110 E N 0.365 120.521 120.200 -0.072 0.000 2.118 110 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 110 E C 2.090 178.687 176.600 -0.004 0.000 0.992 110 E CA 1.326 57.703 56.400 -0.038 0.000 0.804 110 E CB -0.332 29.339 29.700 -0.048 0.000 0.741 110 E HN 0.452 nan 8.360 nan 0.000 0.458 111 K N -0.554 119.852 120.400 0.009 0.000 2.211 111 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 111 K C 1.537 178.156 176.600 0.031 0.000 1.047 111 K CA 1.298 57.597 56.287 0.019 0.000 0.935 111 K CB -0.198 32.317 32.500 0.026 0.000 0.728 111 K HN 0.175 nan 8.250 nan 0.000 0.452 112 A N 0.023 122.883 122.820 0.067 0.000 1.909 112 A HA 0.043 4.363 4.320 -0.000 0.000 0.210 112 A C 1.759 179.380 177.584 0.061 0.000 1.273 112 A CA 0.732 52.817 52.037 0.080 0.000 0.654 112 A CB -0.293 18.822 19.000 0.192 0.000 0.945 112 A HN 0.186 nan 8.150 nan 0.000 0.471 113 K N 0.138 120.575 120.400 0.061 0.000 2.144 113 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 113 K C 2.080 178.689 176.600 0.015 0.000 1.047 113 K CA 1.533 57.838 56.287 0.031 0.000 0.927 113 K CB -0.290 32.212 32.500 0.002 0.000 0.716 113 K HN 0.468 nan 8.250 nan 0.000 0.454 114 A N 0.817 123.642 122.820 0.010 0.000 1.935 114 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 114 A C 2.283 179.869 177.584 0.004 0.000 1.178 114 A CA 1.194 53.233 52.037 0.003 0.000 0.640 114 A CB -0.422 18.578 19.000 -0.001 0.000 0.825 114 A HN 0.305 nan 8.150 nan 0.000 0.447 115 A N -0.412 122.412 122.820 0.007 0.000 2.024 115 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 115 A C 1.447 179.031 177.584 -0.000 0.000 1.164 115 A CA 1.288 53.326 52.037 0.001 0.000 0.643 115 A CB -0.494 18.505 19.000 -0.001 0.000 0.806 115 A HN 0.374 nan 8.150 nan 0.000 0.451 116 L N -0.758 120.469 121.223 0.006 0.000 2.798 116 L HA 0.360 4.700 4.340 -0.000 0.000 0.254 116 L C 0.802 177.673 176.870 0.002 0.000 1.176 116 L CA 0.890 55.732 54.840 0.004 0.000 0.991 116 L CB -1.463 40.603 42.059 0.012 0.000 1.225 116 L HN 0.477 nan 8.230 nan 0.000 0.420 117 A N 0.000 122.820 122.820 -0.000 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 117 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486