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 2qam_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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 R N -0.076 120.422 120.500 -0.004 0.000 2.802 2 R HA 0.312 4.652 4.340 -0.000 0.000 0.264 2 R C -0.428 175.869 176.300 -0.005 0.000 0.996 2 R CA 0.973 57.070 56.100 -0.005 0.000 1.123 2 R CB 0.331 30.627 30.300 -0.006 0.000 0.996 2 R HN 0.258 nan 8.270 nan 0.000 0.444 3 V N 4.795 124.705 119.914 -0.006 0.000 2.487 3 V HA 0.143 4.263 4.120 -0.000 0.000 0.298 3 V C 1.126 177.214 176.094 -0.010 0.000 1.028 3 V CA -0.713 61.583 62.300 -0.007 0.000 0.860 3 V CB 1.656 33.476 31.823 -0.005 0.000 0.991 3 V HN 0.906 nan 8.190 nan 0.000 0.427 4 K N 2.403 122.797 120.400 -0.010 0.000 2.007 4 K HA -0.243 4.077 4.320 -0.000 0.000 0.231 4 K C 1.061 177.650 176.600 -0.018 0.000 1.044 4 K CA 2.293 58.571 56.287 -0.014 0.000 0.996 4 K CB -0.171 32.321 32.500 -0.013 0.000 0.738 4 K HN 0.617 nan 8.250 nan 0.000 0.447 5 R N -0.491 119.999 120.500 -0.018 0.000 3.267 5 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 5 R C 0.117 176.395 176.300 -0.036 0.000 0.993 5 R CA 0.346 56.431 56.100 -0.024 0.000 0.670 5 R CB -1.537 28.750 30.300 -0.022 0.000 1.125 5 R HN 0.641 nan 8.270 nan 0.000 0.434 6 G N -0.956 107.822 108.800 -0.037 0.000 2.474 6 G HA2 0.142 4.102 3.960 -0.000 0.000 0.182 6 G HA3 0.142 4.102 3.960 -0.000 0.000 0.182 6 G C 0.941 175.810 174.900 -0.051 0.000 1.702 6 G CA 0.166 45.238 45.100 -0.047 0.000 0.708 6 G HN 0.332 nan 8.290 nan 0.000 0.753 7 V N -0.020 119.872 119.914 -0.037 0.000 2.392 7 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 7 V C 2.576 178.654 176.094 -0.027 0.000 1.059 7 V CA 1.949 64.230 62.300 -0.032 0.000 1.051 7 V CB -0.683 31.127 31.823 -0.021 0.000 0.658 7 V HN 0.224 nan 8.190 nan 0.000 0.455 8 I N 1.049 121.606 120.570 -0.021 0.000 2.700 8 I HA -0.007 4.163 4.170 -0.000 0.000 0.261 8 I C 2.307 178.417 176.117 -0.011 0.000 1.219 8 I CA 1.177 62.470 61.300 -0.011 0.000 1.463 8 I CB -0.669 37.328 38.000 -0.006 0.000 1.092 8 I HN 0.398 nan 8.210 nan 0.000 0.452 9 A N 1.190 123.989 122.820 -0.036 0.000 1.849 9 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 9 A C 2.091 179.627 177.584 -0.081 0.000 1.269 9 A CA 0.952 52.952 52.037 -0.061 0.000 0.605 9 A CB -0.652 18.280 19.000 -0.112 0.000 0.937 9 A HN 0.477 nan 8.150 nan 0.000 0.461 10 R N 0.320 120.737 120.500 -0.139 0.000 2.389 10 R HA 0.305 4.645 4.340 -0.000 0.000 0.210 10 R C 1.087 177.384 176.300 -0.005 0.000 1.157 10 R CA 0.983 57.010 56.100 -0.123 0.000 1.169 10 R CB -0.447 29.767 30.300 -0.144 0.000 1.004 10 R HN 0.332 nan 8.270 nan 0.000 0.482 11 A N 1.990 124.817 122.820 0.011 0.000 1.909 11 A HA -0.026 4.294 4.320 -0.000 0.000 0.210 11 A C 2.095 179.706 177.584 0.045 0.000 1.273 11 A CA 0.394 52.443 52.037 0.021 0.000 0.654 11 A CB -0.265 18.740 19.000 0.009 0.000 0.945 11 A HN 0.489 nan 8.150 nan 0.000 0.471 12 R N -1.095 119.440 120.500 0.058 0.000 2.189 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 12 R C 1.841 178.200 176.300 0.099 0.000 1.092 12 R CA 1.497 57.637 56.100 0.065 0.000 0.989 12 R CB -0.751 29.594 30.300 0.076 0.000 0.876 12 R HN 0.691 nan 8.270 nan 0.000 0.457 13 H N 1.195 120.249 119.070 -0.028 0.000 2.276 13 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 13 H C 1.708 177.046 175.328 0.017 0.000 1.073 13 H CA 1.838 57.839 56.048 -0.078 0.000 1.311 13 H CB 0.174 29.788 29.762 -0.247 0.000 1.379 13 H HN 0.187 nan 8.280 nan 0.000 0.494 14 K N 0.882 121.352 120.400 0.117 0.000 2.147 14 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 14 K C 2.303 178.919 176.600 0.026 0.000 1.049 14 K CA 0.774 57.098 56.287 0.062 0.000 0.936 14 K CB 0.162 32.685 32.500 0.038 0.000 0.722 14 K HN 0.032 nan 8.250 nan 0.000 0.446 15 K N 1.034 121.445 120.400 0.019 0.000 1.977 15 K HA -0.199 4.121 4.320 -0.000 0.000 0.218 15 K C 1.978 178.549 176.600 -0.048 0.000 1.051 15 K CA 1.783 58.060 56.287 -0.015 0.000 0.953 15 K CB -0.410 32.080 32.500 -0.017 0.000 0.727 15 K HN 0.043 nan 8.250 nan 0.000 0.445 16 I N 1.356 121.884 120.570 -0.069 0.000 2.118 16 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 16 I C 1.492 177.555 176.117 -0.091 0.000 1.070 16 I CA 0.681 61.889 61.300 -0.152 0.000 1.327 16 I CB -0.484 37.349 38.000 -0.277 0.000 1.034 16 I HN 0.163 nan 8.210 nan 0.000 0.405 17 L N 1.325 122.547 121.223 -0.001 0.000 2.530 17 L HA -0.015 4.325 4.340 -0.000 0.000 0.247 17 L C 1.003 177.856 176.870 -0.028 0.000 1.416 17 L CA 1.084 55.932 54.840 0.014 0.000 1.202 17 L CB -1.219 40.895 42.059 0.092 0.000 1.415 17 L HN 0.300 nan 8.230 nan 0.000 0.443 18 K N -0.350 120.002 120.400 -0.079 0.000 2.623 18 K HA -0.000 4.320 4.320 -0.000 0.000 0.162 18 K C 1.002 177.516 176.600 -0.143 0.000 2.231 18 K CA 0.147 56.380 56.287 -0.090 0.000 1.364 18 K CB -0.210 32.256 32.500 -0.057 0.000 2.500 18 K HN 0.407 nan 8.250 nan 0.000 0.525 19 Q N 0.515 120.230 119.800 -0.142 0.000 2.541 19 Q HA 0.061 4.401 4.340 -0.000 0.000 0.215 19 Q C 1.248 177.066 176.000 -0.303 0.000 0.977 19 Q CA 0.973 56.681 55.803 -0.157 0.000 0.934 19 Q CB 0.356 29.029 28.738 -0.109 0.000 0.988 19 Q HN 0.373 nan 8.270 nan 0.000 0.521 20 A N 0.287 122.868 122.820 -0.399 0.000 2.252 20 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 20 A C 0.465 177.523 177.584 -0.877 0.000 1.188 20 A CA -0.238 51.307 52.037 -0.821 0.000 0.863 20 A CB 0.416 19.220 19.000 -0.327 0.000 0.893 20 A HN -0.068 nan 8.150 nan 0.000 0.495 21 K N 0.596 120.739 120.400 -0.428 0.000 2.473 21 K HA 0.171 4.491 4.320 -0.000 0.000 0.277 21 K C 1.131 177.582 176.600 -0.248 0.000 1.052 21 K CA 1.191 57.327 56.287 -0.251 0.000 1.114 21 K CB -0.071 32.344 32.500 -0.140 0.000 0.869 21 K HN 0.835 nan 8.250 nan 0.000 0.481 22 G N 3.053 111.796 108.800 -0.096 0.000 2.316 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 22 G C -0.038 175.012 174.900 0.249 0.000 0.999 22 G CA -0.476 44.656 45.100 0.054 0.000 0.649 22 G HN 0.565 nan 8.290 nan 0.000 0.489 23 Y N 0.244 120.577 120.300 0.056 0.000 2.336 23 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 23 Y C 1.021 176.988 175.900 0.111 0.000 1.211 23 Y CA -1.148 56.997 58.100 0.076 0.000 1.346 23 Y CB 0.552 39.038 38.460 0.043 0.000 1.271 23 Y HN 0.225 nan 8.280 nan 0.000 0.538 24 Y N 1.913 122.314 120.300 0.168 0.000 2.330 24 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 24 Y C 0.763 176.714 175.900 0.085 0.000 1.278 24 Y CA 0.235 58.392 58.100 0.094 0.000 1.453 24 Y CB 0.239 38.733 38.460 0.056 0.000 1.342 24 Y HN 0.858 nan 8.280 nan 0.000 0.590 25 G N 1.881 110.021 108.800 -1.099 0.000 2.668 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.266 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.266 25 G C 0.869 175.603 174.900 -0.277 0.000 1.328 25 G CA 0.431 45.044 45.100 -0.812 0.000 0.911 25 G HN 1.649 nan 8.290 nan 0.000 0.567 26 A N -0.776 121.934 122.820 -0.184 0.000 2.093 26 A HA -0.147 4.173 4.320 -0.000 0.000 0.222 26 A C 2.434 180.008 177.584 -0.017 0.000 1.162 26 A CA 2.331 54.326 52.037 -0.069 0.000 0.655 26 A CB -0.450 18.524 19.000 -0.043 0.000 0.805 26 A HN 0.757 nan 8.150 nan 0.000 0.461 27 R N -0.455 120.041 120.500 -0.006 0.000 2.204 27 R HA -0.129 4.211 4.340 -0.000 0.000 0.253 27 R C 0.713 177.086 176.300 0.122 0.000 1.172 27 R CA 1.562 57.723 56.100 0.101 0.000 0.994 27 R CB -0.203 30.202 30.300 0.176 0.000 0.874 27 R HN 0.486 nan 8.270 nan 0.000 0.462 28 S N -0.493 115.241 115.700 0.057 0.000 2.754 28 S HA 0.156 4.626 4.470 -0.000 0.000 0.247 28 S C -0.571 174.029 174.600 -0.000 0.000 1.031 28 S CA -0.509 57.692 58.200 0.001 0.000 1.014 28 S CB 0.532 63.731 63.200 -0.001 0.000 0.918 28 S HN 0.334 nan 8.310 nan 0.000 0.519 29 R N -0.258 120.250 120.500 0.013 0.000 3.189 29 R HA 0.558 4.898 4.340 -0.000 0.000 0.222 29 R C -0.808 175.515 176.300 0.038 0.000 1.735 29 R CA -0.358 55.755 56.100 0.021 0.000 1.129 29 R CB -0.261 30.043 30.300 0.007 0.000 1.549 29 R HN 0.049 nan 8.270 nan 0.000 0.525 30 V N 0.998 120.958 119.914 0.078 0.000 7.103 30 V HA 0.153 4.273 4.120 -0.000 0.000 0.053 30 V C -1.389 174.844 176.094 0.231 0.000 0.790 30 V CA 1.012 63.383 62.300 0.118 0.000 0.566 30 V CB 0.154 32.025 31.823 0.080 0.000 1.029 30 V HN 0.639 nan 8.190 nan 0.000 0.736 31 Y N 0.234 120.548 120.300 0.024 0.000 2.330 31 Y HA 0.099 4.649 4.550 -0.000 0.000 0.102 31 Y C 1.691 177.623 175.900 0.053 0.000 0.986 31 Y CA 1.101 59.202 58.100 0.001 0.000 1.735 31 Y CB -0.653 37.782 38.460 -0.042 0.000 1.107 31 Y HN 0.302 nan 8.280 nan 0.000 0.217 32 R N 0.788 121.296 120.500 0.014 0.000 2.228 32 R HA -0.189 4.151 4.340 -0.000 0.000 0.259 32 R C 1.805 178.040 176.300 -0.109 0.000 1.183 32 R CA 2.603 58.650 56.100 -0.090 0.000 1.002 32 R CB -0.456 29.867 30.300 0.038 0.000 0.879 32 R HN 0.504 nan 8.270 nan 0.000 0.467 33 V N -3.622 116.262 119.914 -0.050 0.000 2.922 33 V HA 0.272 4.392 4.120 -0.000 0.000 0.242 33 V C 1.994 178.086 176.094 -0.003 0.000 1.094 33 V CA 0.995 63.279 62.300 -0.026 0.000 1.106 33 V CB 0.011 31.830 31.823 -0.007 0.000 0.799 33 V HN 0.173 nan 8.190 nan 0.000 0.474 34 A N -0.106 122.708 122.820 -0.010 0.000 2.019 34 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 34 A C 2.013 179.581 177.584 -0.026 0.000 1.164 34 A CA 2.039 54.084 52.037 0.013 0.000 0.644 34 A CB -0.823 18.172 19.000 -0.007 0.000 0.805 34 A HN 0.662 nan 8.150 nan 0.000 0.449 35 F N 0.609 120.368 119.950 -0.319 0.000 2.074 35 F HA -0.090 4.437 4.527 -0.000 0.000 0.293 35 F C 2.373 178.054 175.800 -0.198 0.000 1.116 35 F CA 1.838 59.626 58.000 -0.354 0.000 1.212 35 F CB -0.760 37.861 39.000 -0.632 0.000 0.998 35 F HN 0.303 nan 8.300 nan 0.000 0.471 36 Q N -0.107 119.776 119.800 0.139 0.000 2.515 36 Q HA -0.125 4.215 4.340 -0.000 0.000 0.215 36 Q C 2.005 178.018 176.000 0.023 0.000 0.983 36 Q CA 0.785 56.612 55.803 0.040 0.000 0.905 36 Q CB -0.315 28.396 28.738 -0.044 0.000 0.961 36 Q HN 0.509 nan 8.270 nan 0.000 0.503 37 A N 0.040 122.894 122.820 0.057 0.000 1.864 37 A HA -0.053 4.267 4.320 -0.000 0.000 0.213 37 A C 2.214 179.853 177.584 0.092 0.000 1.266 37 A CA 0.624 52.704 52.037 0.072 0.000 0.612 37 A CB -0.707 18.430 19.000 0.228 0.000 0.940 37 A HN 0.153 nan 8.150 nan 0.000 0.463 38 V N 1.278 121.263 119.914 0.118 0.000 2.250 38 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 38 V C 2.470 178.574 176.094 0.017 0.000 1.060 38 V CA 2.107 64.445 62.300 0.062 0.000 1.030 38 V CB -0.938 30.837 31.823 -0.080 0.000 0.643 38 V HN 0.512 nan 8.190 nan 0.000 0.445 39 I N -0.421 120.162 120.570 0.020 0.000 2.074 39 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 39 I C 2.608 178.694 176.117 -0.053 0.000 1.037 39 I CA 1.993 63.307 61.300 0.023 0.000 1.301 39 I CB -1.240 36.812 38.000 0.087 0.000 1.016 39 I HN 0.346 nan 8.210 nan 0.000 0.400 40 K N 0.714 121.044 120.400 -0.117 0.000 2.020 40 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 40 K C 2.153 178.603 176.600 -0.249 0.000 1.050 40 K CA 1.880 57.988 56.287 -0.299 0.000 0.929 40 K CB -0.666 31.600 32.500 -0.390 0.000 0.714 40 K HN 0.396 nan 8.250 nan 0.000 0.443 41 A N 0.497 123.266 122.820 -0.085 0.000 1.927 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 41 A C 2.449 180.075 177.584 0.070 0.000 1.185 41 A CA 2.585 54.651 52.037 0.049 0.000 0.639 41 A CB -1.268 17.808 19.000 0.127 0.000 0.820 41 A HN 0.474 nan 8.150 nan 0.000 0.451 42 G N -1.226 107.595 108.800 0.035 0.000 2.446 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 42 G C 1.618 176.567 174.900 0.080 0.000 1.168 42 G CA 1.161 46.293 45.100 0.053 0.000 0.771 42 G HN 0.655 nan 8.290 nan 0.000 0.551 43 Q N -0.670 119.142 119.800 0.020 0.000 1.990 43 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 43 Q C 2.320 178.430 176.000 0.183 0.000 0.980 43 Q CA 1.289 57.120 55.803 0.046 0.000 0.832 43 Q CB -0.393 28.302 28.738 -0.071 0.000 0.897 43 Q HN 0.692 nan 8.270 nan 0.000 0.427 44 Y N 0.050 120.371 120.300 0.036 0.000 2.365 44 Y HA -0.300 4.250 4.550 -0.000 0.000 0.287 44 Y C 2.190 178.108 175.900 0.030 0.000 1.162 44 Y CA -0.028 58.084 58.100 0.021 0.000 1.260 44 Y CB 0.010 38.466 38.460 -0.007 0.000 0.976 44 Y HN 0.253 nan 8.280 nan 0.000 0.548 45 A N -0.336 122.611 122.820 0.213 0.000 1.844 45 A HA -0.195 4.125 4.320 -0.000 0.000 0.212 45 A C 1.798 179.461 177.584 0.131 0.000 1.221 45 A CA 0.847 52.966 52.037 0.136 0.000 0.607 45 A CB -1.425 17.647 19.000 0.120 0.000 0.878 45 A HN 0.508 nan 8.150 nan 0.000 0.451 46 Y N 0.752 121.077 120.300 0.042 0.000 2.181 46 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 46 Y C 2.557 178.472 175.900 0.026 0.000 1.179 46 Y CA 2.502 60.619 58.100 0.028 0.000 1.179 46 Y CB -0.134 38.341 38.460 0.025 0.000 0.973 46 Y HN 0.327 nan 8.280 nan 0.000 0.519 47 R N 0.146 120.792 120.500 0.244 0.000 2.055 47 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 47 R C 1.521 177.831 176.300 0.017 0.000 1.143 47 R CA 1.973 58.164 56.100 0.151 0.000 0.945 47 R CB -0.428 29.977 30.300 0.175 0.000 0.841 47 R HN 0.279 nan 8.270 nan 0.000 0.429 48 D N 0.132 120.538 120.400 0.009 0.000 2.351 48 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 48 D C 1.698 177.947 176.300 -0.084 0.000 0.968 48 D CA 0.676 54.643 54.000 -0.056 0.000 0.899 48 D CB -0.155 40.609 40.800 -0.060 0.000 0.907 48 D HN 0.109 nan 8.370 nan 0.000 0.514 49 R N 0.020 120.468 120.500 -0.086 0.000 2.293 49 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 49 R C 1.470 177.690 176.300 -0.135 0.000 1.091 49 R CA 0.937 56.966 56.100 -0.117 0.000 1.004 49 R CB 0.174 30.370 30.300 -0.174 0.000 0.865 49 R HN 0.019 nan 8.270 nan 0.000 0.469 50 R N -1.689 118.732 120.500 -0.131 0.000 2.164 50 R HA 0.192 4.532 4.340 -0.000 0.000 0.198 50 R C 1.914 178.149 176.300 -0.109 0.000 1.028 50 R CA 0.443 56.475 56.100 -0.114 0.000 1.083 50 R CB -0.066 30.172 30.300 -0.104 0.000 1.026 50 R HN 0.152 nan 8.270 nan 0.000 0.514 51 Q N 0.593 120.325 119.800 -0.114 0.000 2.197 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 51 Q C 2.007 177.886 176.000 -0.202 0.000 0.984 51 Q CA 1.497 57.218 55.803 -0.138 0.000 0.869 51 Q CB -0.140 28.518 28.738 -0.134 0.000 0.906 51 Q HN 0.229 nan 8.270 nan 0.000 0.426 52 R N 1.657 122.023 120.500 -0.222 0.000 2.080 52 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 52 R C 1.736 177.861 176.300 -0.292 0.000 1.137 52 R CA 1.758 57.655 56.100 -0.337 0.000 0.943 52 R CB -0.052 30.099 30.300 -0.249 0.000 0.846 52 R HN 0.105 nan 8.270 nan 0.000 0.431 53 K N -0.145 120.169 120.400 -0.143 0.000 2.360 53 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 53 K C 2.175 178.707 176.600 -0.113 0.000 1.046 53 K CA 1.377 57.622 56.287 -0.069 0.000 0.940 53 K CB -0.016 32.469 32.500 -0.025 0.000 0.748 53 K HN 0.331 nan 8.250 nan 0.000 0.465 54 R N 0.717 121.121 120.500 -0.160 0.000 2.039 54 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 54 R C 2.314 178.483 176.300 -0.218 0.000 1.220 54 R CA 0.585 56.594 56.100 -0.152 0.000 0.993 54 R CB -0.406 29.818 30.300 -0.126 0.000 0.881 54 R HN 0.122 nan 8.270 nan 0.000 0.450 55 Q N 0.628 120.267 119.800 -0.268 0.000 2.084 55 Q HA -0.263 4.077 4.340 -0.000 0.000 0.215 55 Q C 2.011 177.830 176.000 -0.302 0.000 1.020 55 Q CA 2.297 57.920 55.803 -0.300 0.000 0.887 55 Q CB -0.508 27.985 28.738 -0.408 0.000 0.975 55 Q HN 0.325 nan 8.270 nan 0.000 0.413 56 F N 0.251 119.917 119.950 -0.474 0.000 2.095 56 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 56 F C 2.839 177.857 175.800 -1.304 0.000 1.104 56 F CA 0.810 58.286 58.000 -0.873 0.000 1.232 56 F CB -0.166 38.282 39.000 -0.921 0.000 0.987 56 F HN 0.117 nan 8.300 nan 0.000 0.475 57 R N 0.728 120.775 120.500 -0.755 0.000 2.113 57 R HA -0.255 4.085 4.340 -0.000 0.000 0.231 57 R C 2.184 178.391 176.300 -0.154 0.000 1.129 57 R CA 2.285 58.145 56.100 -0.400 0.000 0.915 57 R CB -0.609 29.633 30.300 -0.097 0.000 0.837 57 R HN 0.280 nan 8.270 nan 0.000 0.430 58 Q N 0.315 120.030 119.800 -0.140 0.000 2.133 58 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 58 Q C 2.115 178.064 176.000 -0.084 0.000 0.991 58 Q CA 1.787 57.533 55.803 -0.094 0.000 0.867 58 Q CB -0.283 28.393 28.738 -0.104 0.000 0.911 58 Q HN 0.366 nan 8.270 nan 0.000 0.417 59 L N -0.101 121.035 121.223 -0.145 0.000 1.956 59 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 59 L C 1.805 178.688 176.870 0.021 0.000 1.073 59 L CA 2.061 56.844 54.840 -0.094 0.000 0.762 59 L CB -1.119 40.869 42.059 -0.119 0.000 0.889 59 L HN 0.481 nan 8.230 nan 0.000 0.433 60 W N 0.581 121.903 121.300 0.038 0.000 2.301 60 W HA -0.266 4.394 4.660 0.000 0.000 0.325 60 W C 2.800 179.343 176.519 0.040 0.000 1.250 60 W CA 1.105 58.461 57.345 0.018 0.000 1.261 60 W CB -1.462 28.015 29.460 0.028 0.000 1.157 60 W HN 0.226 nan 8.180 nan 0.000 0.473 61 I N 0.604 121.345 120.570 0.285 0.000 2.236 61 I HA -0.358 3.812 4.170 -0.000 0.000 0.249 61 I C 2.528 178.657 176.117 0.021 0.000 1.102 61 I CA 1.799 63.173 61.300 0.124 0.000 1.365 61 I CB -0.941 37.003 38.000 -0.094 0.000 1.051 61 I HN -0.108 nan 8.210 nan 0.000 0.420 62 A N 0.869 123.698 122.820 0.015 0.000 2.019 62 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 62 A C 2.330 179.936 177.584 0.037 0.000 1.164 62 A CA 1.551 53.586 52.037 -0.003 0.000 0.644 62 A CB -0.416 18.576 19.000 -0.012 0.000 0.805 62 A HN 0.438 nan 8.150 nan 0.000 0.449 63 R N -0.674 119.871 120.500 0.075 0.000 2.074 63 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 63 R C 1.857 178.203 176.300 0.077 0.000 1.137 63 R CA 0.819 56.947 56.100 0.047 0.000 0.998 63 R CB -0.500 29.814 30.300 0.025 0.000 0.895 63 R HN 0.349 nan 8.270 nan 0.000 0.442 64 I N 2.590 123.267 120.570 0.179 0.000 2.074 64 I HA -0.378 3.792 4.170 -0.000 0.000 0.238 64 I C 2.162 178.520 176.117 0.402 0.000 1.037 64 I CA 1.903 63.400 61.300 0.329 0.000 1.301 64 I CB -1.604 36.710 38.000 0.525 0.000 1.016 64 I HN 0.252 nan 8.210 nan 0.000 0.400 65 N N 1.197 120.169 118.700 0.455 0.000 2.104 65 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 65 N C 1.795 177.425 175.510 0.200 0.000 1.024 65 N CA 2.081 55.368 53.050 0.397 0.000 0.853 65 N CB -0.223 38.412 38.487 0.247 0.000 1.008 65 N HN 0.371 nan 8.380 nan 0.000 0.424 66 A N 0.121 123.011 122.820 0.118 0.000 1.908 66 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 66 A C 2.373 179.979 177.584 0.037 0.000 1.181 66 A CA 2.164 54.234 52.037 0.055 0.000 0.627 66 A CB -1.323 17.688 19.000 0.019 0.000 0.818 66 A HN 0.520 nan 8.150 nan 0.000 0.445 67 A N -0.323 122.502 122.820 0.009 0.000 1.840 67 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 67 A C 2.551 180.230 177.584 0.159 0.000 1.198 67 A CA 1.965 53.967 52.037 -0.057 0.000 0.608 67 A CB -1.228 17.464 19.000 -0.514 0.000 0.839 67 A HN 1.146 nan 8.150 nan 0.000 0.443 68 A N -0.496 122.487 122.820 0.270 0.000 1.948 68 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 68 A C 2.175 179.766 177.584 0.012 0.000 1.177 68 A CA 2.268 54.323 52.037 0.030 0.000 0.636 68 A CB -0.457 18.448 19.000 -0.160 0.000 0.815 68 A HN 0.427 nan 8.150 nan 0.000 0.449 69 R N -0.587 119.956 120.500 0.072 0.000 2.096 69 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 69 R C 2.267 178.587 176.300 0.032 0.000 1.127 69 R CA 1.765 57.897 56.100 0.053 0.000 0.968 69 R CB -0.567 29.772 30.300 0.065 0.000 0.861 69 R HN 0.592 nan 8.270 nan 0.000 0.440 70 Q N 0.080 119.903 119.800 0.039 0.000 2.197 70 Q HA -0.119 4.221 4.340 -0.000 0.000 0.207 70 Q C 0.292 176.304 176.000 0.021 0.000 0.984 70 Q CA 1.579 57.400 55.803 0.030 0.000 0.869 70 Q CB -0.105 28.656 28.738 0.038 0.000 0.906 70 Q HN 0.302 nan 8.270 nan 0.000 0.426 71 N N -1.753 116.953 118.700 0.010 0.000 2.483 71 N HA 0.271 5.011 4.740 -0.000 0.000 0.278 71 N C 0.563 176.055 175.510 -0.030 0.000 1.355 71 N CA 0.853 53.889 53.050 -0.025 0.000 0.896 71 N CB -0.551 37.886 38.487 -0.083 0.000 1.100 71 N HN 0.166 nan 8.380 nan 0.000 0.460 72 G N -0.977 107.792 108.800 -0.053 0.000 3.651 72 G HA2 0.390 4.350 3.960 -0.000 0.000 0.279 72 G HA3 0.390 4.350 3.960 -0.000 0.000 0.279 72 G C -0.399 174.482 174.900 -0.032 0.000 1.024 72 G CA 0.188 45.268 45.100 -0.034 0.000 0.813 72 G HN 0.286 nan 8.290 nan 0.000 0.518 73 I N 1.238 121.777 120.570 -0.050 0.000 2.730 73 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 73 I C 0.166 176.295 176.117 0.020 0.000 1.089 73 I CA -0.886 60.401 61.300 -0.022 0.000 1.041 73 I CB 2.298 40.270 38.000 -0.046 0.000 1.235 73 I HN 0.039 nan 8.210 nan 0.000 0.423 74 S N 5.328 121.074 115.700 0.077 0.000 2.652 74 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 74 S C 0.996 175.734 174.600 0.231 0.000 1.243 74 S CA -0.173 58.110 58.200 0.138 0.000 0.999 74 S CB 0.565 63.840 63.200 0.125 0.000 0.973 74 S HN 0.697 nan 8.310 nan 0.000 0.544 75 Y N 2.475 122.878 120.300 0.172 0.000 1.993 75 Y HA -0.301 4.249 4.550 -0.000 0.000 0.267 75 Y C 2.693 178.709 175.900 0.193 0.000 1.155 75 Y CA 2.956 61.199 58.100 0.239 0.000 1.105 75 Y CB -1.239 37.320 38.460 0.165 0.000 0.960 75 Y HN 0.889 nan 8.280 nan 0.000 0.486 76 S N 0.435 116.313 115.700 0.297 0.000 2.401 76 S HA -0.372 4.098 4.470 -0.000 0.000 0.236 76 S C 1.897 176.508 174.600 0.018 0.000 1.058 76 S CA 2.077 60.363 58.200 0.143 0.000 1.151 76 S CB -0.903 62.399 63.200 0.170 0.000 1.049 76 S HN 0.564 nan 8.310 nan 0.000 0.432 77 K N 0.582 121.022 120.400 0.067 0.000 2.097 77 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 77 K C 1.926 178.568 176.600 0.070 0.000 1.049 77 K CA 1.349 57.667 56.287 0.051 0.000 0.933 77 K CB -0.413 32.124 32.500 0.062 0.000 0.717 77 K HN 0.530 nan 8.250 nan 0.000 0.442 78 F N 1.832 121.720 119.950 -0.102 0.000 2.010 78 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 78 F C 2.252 177.944 175.800 -0.179 0.000 1.146 78 F CA 1.073 58.991 58.000 -0.136 0.000 1.181 78 F CB -0.123 38.798 39.000 -0.132 0.000 0.965 78 F HN -0.075 nan 8.300 nan 0.000 0.480 79 I N 1.549 121.772 120.570 -0.578 0.000 2.335 79 I HA -0.344 3.826 4.170 -0.000 0.000 0.251 79 I C 1.984 177.905 176.117 -0.328 0.000 1.129 79 I CA 2.013 62.917 61.300 -0.660 0.000 1.402 79 I CB -1.358 36.239 38.000 -0.673 0.000 1.069 79 I HN 0.485 nan 8.210 nan 0.000 0.424 80 N N 0.310 118.894 118.700 -0.193 0.000 2.289 80 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 80 N C 1.882 177.343 175.510 -0.082 0.000 1.016 80 N CA 1.125 54.116 53.050 -0.098 0.000 0.872 80 N CB -0.052 38.410 38.487 -0.042 0.000 0.973 80 N HN 0.457 nan 8.380 nan 0.000 0.433 81 G N 1.259 110.013 108.800 -0.076 0.000 2.425 81 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 81 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 81 G C 1.530 176.379 174.900 -0.083 0.000 1.201 81 G CA 0.108 45.184 45.100 -0.040 0.000 0.799 81 G HN 0.196 nan 8.290 nan 0.000 0.534 82 L N 0.506 121.628 121.223 -0.168 0.000 2.263 82 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 82 L C 2.643 179.426 176.870 -0.145 0.000 1.111 82 L CA 1.326 56.051 54.840 -0.191 0.000 0.773 82 L CB -0.329 41.510 42.059 -0.368 0.000 0.906 82 L HN 0.196 nan 8.230 nan 0.000 0.439 83 K N 1.172 121.487 120.400 -0.140 0.000 1.974 83 K HA -0.121 4.199 4.320 -0.000 0.000 0.211 83 K C 1.953 178.514 176.600 -0.065 0.000 1.039 83 K CA 1.544 57.772 56.287 -0.099 0.000 0.947 83 K CB -0.194 32.251 32.500 -0.091 0.000 0.735 83 K HN 0.035 nan 8.250 nan 0.000 0.441 84 K N 0.515 120.883 120.400 -0.053 0.000 2.152 84 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 84 K C 0.678 177.257 176.600 -0.035 0.000 1.048 84 K CA 1.000 57.266 56.287 -0.036 0.000 0.933 84 K CB -0.364 32.119 32.500 -0.027 0.000 0.721 84 K HN 0.269 nan 8.250 nan 0.000 0.447 85 A N 2.232 125.027 122.820 -0.043 0.000 3.051 85 A HA 0.067 4.387 4.320 -0.000 0.000 0.275 85 A C -0.049 177.510 177.584 -0.040 0.000 1.900 85 A CA 0.109 52.123 52.037 -0.038 0.000 1.496 85 A CB -0.660 18.315 19.000 -0.041 0.000 1.013 85 A HN 0.223 nan 8.150 nan 0.000 0.611 86 S N 0.271 115.952 115.700 -0.033 0.000 3.229 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.319 86 S C 1.454 176.032 174.600 -0.036 0.000 0.897 86 S CA 0.554 58.736 58.200 -0.030 0.000 1.333 86 S CB -1.634 61.552 63.200 -0.024 0.000 0.914 86 S HN 1.683 nan 8.310 nan 0.000 0.498 87 V N -0.870 119.018 119.914 -0.042 0.000 0.565 87 V HA -0.388 3.732 4.120 -0.000 0.000 0.092 87 V C 0.834 176.891 176.094 -0.063 0.000 1.978 87 V CA 1.956 64.227 62.300 -0.048 0.000 3.460 87 V CB -1.441 30.360 31.823 -0.037 0.000 0.751 87 V HN 0.984 nan 8.190 nan 0.000 0.781 88 E N 0.169 120.336 120.200 -0.055 0.000 2.755 88 E HA -0.227 4.123 4.350 -0.000 0.000 0.164 88 E C 0.513 177.068 176.600 -0.074 0.000 1.934 88 E CA 0.944 57.307 56.400 -0.061 0.000 0.658 88 E CB -0.766 28.890 29.700 -0.073 0.000 1.053 88 E HN 0.634 nan 8.360 nan 0.000 0.334 89 I N 2.130 122.665 120.570 -0.059 0.000 2.104 89 I HA -0.210 3.960 4.170 -0.000 0.000 0.218 89 I C 1.615 177.688 176.117 -0.073 0.000 1.048 89 I CA 1.577 62.840 61.300 -0.061 0.000 1.344 89 I CB -1.165 36.807 38.000 -0.047 0.000 1.116 89 I HN 0.507 nan 8.210 nan 0.000 0.392 90 D N -0.093 120.269 120.400 -0.063 0.000 3.039 90 D HA -0.229 4.411 4.640 -0.000 0.000 0.222 90 D C 0.877 177.118 176.300 -0.097 0.000 1.179 90 D CA 1.305 55.265 54.000 -0.066 0.000 0.880 90 D CB -0.497 40.277 40.800 -0.045 0.000 1.115 90 D HN 0.357 nan 8.370 nan 0.000 0.416 91 R N -1.148 119.293 120.500 -0.099 0.000 3.603 91 R HA -0.330 4.010 4.340 -0.000 0.000 0.560 91 R C 0.755 176.977 176.300 -0.129 0.000 0.241 91 R CA 2.250 58.278 56.100 -0.120 0.000 1.735 91 R CB -0.641 29.549 30.300 -0.183 0.000 0.912 91 R HN 0.290 nan 8.270 nan 0.000 0.603 92 K N -1.210 119.066 120.400 -0.207 0.000 2.558 92 K HA 0.262 4.582 4.320 -0.000 0.000 0.215 92 K C 1.310 177.570 176.600 -0.566 0.000 1.298 92 K CA 0.581 56.780 56.287 -0.146 0.000 1.008 92 K CB 0.535 33.114 32.500 0.130 0.000 1.073 92 K HN 0.457 nan 8.250 nan 0.000 0.606 93 I N 0.394 120.340 120.570 -1.040 0.000 2.729 93 I HA -0.065 4.105 4.170 -0.000 0.000 0.256 93 I C 0.998 176.641 176.117 -0.790 0.000 1.115 93 I CA 0.459 60.716 61.300 -1.739 0.000 1.446 93 I CB 0.387 37.352 38.000 -1.725 0.000 1.176 93 I HN -0.004 nan 8.210 nan 0.000 0.446 94 L N 1.728 122.668 121.223 -0.470 0.000 2.456 94 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 94 L C 2.394 179.151 176.870 -0.188 0.000 1.148 94 L CA 1.343 56.028 54.840 -0.258 0.000 0.825 94 L CB -1.898 40.063 42.059 -0.164 0.000 0.937 94 L HN 0.347 nan 8.230 nan 0.000 0.450 95 A N 0.270 122.962 122.820 -0.214 0.000 2.250 95 A HA -0.109 4.211 4.320 -0.000 0.000 0.208 95 A C 1.552 179.065 177.584 -0.119 0.000 1.254 95 A CA 0.724 52.720 52.037 -0.068 0.000 0.858 95 A CB -0.849 18.151 19.000 0.001 0.000 0.820 95 A HN 0.556 nan 8.150 nan 0.000 0.484 96 D N -0.352 119.926 120.400 -0.202 0.000 2.355 96 D HA -0.098 4.542 4.640 -0.000 0.000 0.218 96 D C 1.373 177.543 176.300 -0.216 0.000 1.004 96 D CA 0.604 54.459 54.000 -0.241 0.000 0.880 96 D CB -0.626 40.001 40.800 -0.288 0.000 0.911 96 D HN 0.616 nan 8.370 nan 0.000 0.528 97 I N -2.911 117.597 120.570 -0.103 0.000 3.164 97 I HA 0.029 4.199 4.170 -0.000 0.000 0.278 97 I C 1.737 177.818 176.117 -0.059 0.000 1.320 97 I CA 0.773 62.064 61.300 -0.015 0.000 1.422 97 I CB -0.321 37.723 38.000 0.073 0.000 1.066 97 I HN 0.070 nan 8.210 nan 0.000 0.503 98 A N 0.491 123.158 122.820 -0.255 0.000 2.251 98 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 98 A C 1.876 179.245 177.584 -0.358 0.000 1.187 98 A CA 0.424 52.111 52.037 -0.582 0.000 0.823 98 A CB -0.124 18.180 19.000 -1.160 0.000 0.846 98 A HN 0.350 nan 8.150 nan 0.000 0.486 99 V N -1.782 117.972 119.914 -0.266 0.000 2.870 99 V HA 0.256 4.376 4.120 -0.000 0.000 0.232 99 V C 0.613 176.688 176.094 -0.031 0.000 1.161 99 V CA 0.349 62.491 62.300 -0.265 0.000 1.204 99 V CB -0.483 31.000 31.823 -0.568 0.000 1.003 99 V HN 0.442 nan 8.190 nan 0.000 0.499 100 F N 0.794 120.715 119.950 -0.049 0.000 2.397 100 F HA 0.427 4.954 4.527 -0.000 0.000 0.331 100 F C 0.814 176.604 175.800 -0.017 0.000 1.090 100 F CA -0.217 57.766 58.000 -0.028 0.000 1.065 100 F CB 1.043 40.029 39.000 -0.025 0.000 1.184 100 F HN 0.201 nan 8.300 nan 0.000 0.499 101 D N 1.558 122.074 120.400 0.193 0.000 2.746 101 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 101 D C 1.117 177.480 176.300 0.106 0.000 1.129 101 D CA 0.652 54.723 54.000 0.117 0.000 0.691 101 D CB -0.670 40.196 40.800 0.111 0.000 1.077 101 D HN 0.655 nan 8.370 nan 0.000 0.432 102 K N -0.578 119.878 120.400 0.093 0.000 2.218 102 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 102 K C 1.954 178.622 176.600 0.113 0.000 1.046 102 K CA 1.479 57.807 56.287 0.069 0.000 0.933 102 K CB 0.078 32.605 32.500 0.045 0.000 0.728 102 K HN 0.253 nan 8.250 nan 0.000 0.454 103 V N 1.231 121.201 119.914 0.093 0.000 2.332 103 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 103 V C 1.546 177.704 176.094 0.108 0.000 1.055 103 V CA 1.526 63.877 62.300 0.084 0.000 1.038 103 V CB -0.733 31.124 31.823 0.056 0.000 0.651 103 V HN 0.413 nan 8.190 nan 0.000 0.450 104 A N -1.345 121.546 122.820 0.120 0.000 2.281 104 A HA 0.368 4.688 4.320 -0.000 0.000 0.271 104 A C 1.086 178.826 177.584 0.261 0.000 1.196 104 A CA 0.468 52.586 52.037 0.135 0.000 0.807 104 A CB -0.285 18.786 19.000 0.119 0.000 1.138 104 A HN 0.928 nan 8.150 nan 0.000 0.506 105 F N -2.036 117.928 119.950 0.023 0.000 2.568 105 F HA -0.347 4.180 4.527 -0.000 0.000 0.650 105 F C 1.476 177.280 175.800 0.007 0.000 0.492 105 F CA 2.977 61.000 58.000 0.037 0.000 0.801 105 F CB -1.850 37.168 39.000 0.029 0.000 1.661 105 F HN 0.545 nan 8.300 nan 0.000 0.261 106 T N 1.284 115.796 114.554 -0.070 0.000 2.803 106 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 106 T C 2.013 176.574 174.700 -0.231 0.000 1.052 106 T CA 1.903 63.872 62.100 -0.218 0.000 1.136 106 T CB -0.772 68.099 68.868 0.004 0.000 0.864 106 T HN 0.739 nan 8.240 nan 0.000 0.467 107 A N 1.335 124.081 122.820 -0.124 0.000 1.898 107 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 107 A C 2.263 179.782 177.584 -0.109 0.000 1.181 107 A CA 1.028 53.014 52.037 -0.085 0.000 0.620 107 A CB -0.730 18.251 19.000 -0.031 0.000 0.819 107 A HN 0.490 nan 8.150 nan 0.000 0.442 108 L N -0.266 120.879 121.223 -0.131 0.000 2.012 108 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 108 L C 2.508 179.349 176.870 -0.048 0.000 1.073 108 L CA 1.446 56.252 54.840 -0.056 0.000 0.748 108 L CB -1.116 40.951 42.059 0.013 0.000 0.891 108 L HN 0.240 nan 8.230 nan 0.000 0.431 109 V N 0.114 119.814 119.914 -0.357 0.000 2.231 109 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 109 V C 2.627 178.614 176.094 -0.177 0.000 1.058 109 V CA 2.322 64.348 62.300 -0.456 0.000 1.022 109 V CB -0.683 30.729 31.823 -0.685 0.000 0.640 109 V HN 0.487 nan 8.190 nan 0.000 0.445 110 E N 1.126 121.233 120.200 -0.156 0.000 2.038 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 110 E C 2.065 178.637 176.600 -0.045 0.000 1.000 110 E CA 2.048 58.397 56.400 -0.086 0.000 0.803 110 E CB -0.526 29.130 29.700 -0.073 0.000 0.750 110 E HN 0.505 nan 8.360 nan 0.000 0.448 111 K N 0.308 120.686 120.400 -0.038 0.000 2.127 111 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 111 K C 1.852 178.450 176.600 -0.003 0.000 1.047 111 K CA 2.001 58.277 56.287 -0.018 0.000 0.927 111 K CB -0.802 31.689 32.500 -0.016 0.000 0.716 111 K HN 0.197 nan 8.250 nan 0.000 0.450 112 A N 0.537 123.373 122.820 0.027 0.000 1.874 112 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 112 A C 1.933 179.534 177.584 0.028 0.000 1.189 112 A CA 1.541 53.608 52.037 0.050 0.000 0.615 112 A CB -0.409 18.701 19.000 0.184 0.000 0.830 112 A HN 0.377 nan 8.150 nan 0.000 0.443 113 K N 0.077 120.484 120.400 0.011 0.000 2.074 113 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 113 K C 2.264 178.860 176.600 -0.008 0.000 1.048 113 K CA 1.322 57.605 56.287 -0.006 0.000 0.926 113 K CB -0.386 32.095 32.500 -0.032 0.000 0.713 113 K HN 0.442 nan 8.250 nan 0.000 0.444 114 A N 1.599 124.412 122.820 -0.012 0.000 1.877 114 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 114 A C 2.423 180.002 177.584 -0.009 0.000 1.186 114 A CA 1.919 53.948 52.037 -0.012 0.000 0.620 114 A CB -0.804 18.187 19.000 -0.014 0.000 0.822 114 A HN 0.350 nan 8.150 nan 0.000 0.443 115 A N -0.662 122.153 122.820 -0.008 0.000 1.883 115 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 115 A C 1.975 179.555 177.584 -0.007 0.000 1.186 115 A CA 1.850 53.882 52.037 -0.010 0.000 0.624 115 A CB -0.590 18.401 19.000 -0.014 0.000 0.822 115 A HN 0.413 nan 8.150 nan 0.000 0.444 116 L N -0.609 120.613 121.223 -0.002 0.000 2.275 116 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 116 L C 1.864 178.734 176.870 -0.001 0.000 1.119 116 L CA 0.937 55.778 54.840 0.000 0.000 0.790 116 L CB -1.183 40.880 42.059 0.007 0.000 0.919 116 L HN 0.416 nan 8.230 nan 0.000 0.443 117 A N 0.000 122.818 122.820 -0.003 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486