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 3kcr_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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 R N 1.553 122.048 120.500 -0.009 0.000 2.449 2 R HA 0.495 4.835 4.340 -0.000 0.000 0.296 2 R C -0.915 175.377 176.300 -0.013 0.000 1.047 2 R CA 0.426 56.520 56.100 -0.010 0.000 1.018 2 R CB 0.321 30.615 30.300 -0.010 0.000 0.962 2 R HN 0.634 nan 8.270 nan 0.000 0.428 3 V N 4.915 124.820 119.914 -0.015 0.000 2.851 3 V HA 0.200 4.320 4.120 -0.000 0.000 0.307 3 V C 0.244 176.325 176.094 -0.021 0.000 1.129 3 V CA -0.882 61.407 62.300 -0.018 0.000 0.932 3 V CB 1.809 33.621 31.823 -0.017 0.000 1.024 3 V HN 0.887 nan 8.190 nan 0.000 0.426 4 K N 1.729 122.113 120.400 -0.028 0.000 2.286 4 K HA 0.387 4.707 4.320 -0.000 0.000 0.203 4 K C 0.732 177.309 176.600 -0.039 0.000 1.078 4 K CA 0.560 56.829 56.287 -0.031 0.000 0.957 4 K CB 0.363 32.844 32.500 -0.032 0.000 1.018 4 K HN 0.650 nan 8.250 nan 0.000 0.484 5 R N -2.405 118.064 120.500 -0.052 0.000 2.868 5 R HA -0.077 4.263 4.340 -0.000 0.000 0.498 5 R C 0.732 176.973 176.300 -0.098 0.000 0.719 5 R CA 0.229 56.286 56.100 -0.071 0.000 1.240 5 R CB -1.765 28.495 30.300 -0.068 0.000 2.006 5 R HN 0.395 nan 8.270 nan 0.000 0.418 6 G N 0.035 108.784 108.800 -0.084 0.000 2.813 6 G HA2 0.193 4.153 3.960 -0.000 0.000 0.209 6 G HA3 0.193 4.153 3.960 -0.000 0.000 0.209 6 G C 0.738 175.572 174.900 -0.110 0.000 1.150 6 G CA 1.139 46.183 45.100 -0.093 0.000 0.785 6 G HN 0.164 nan 8.290 nan 0.000 0.535 7 V N -0.450 119.398 119.914 -0.110 0.000 3.399 7 V HA 0.428 4.548 4.120 -0.000 0.000 0.357 7 V C 0.344 176.372 176.094 -0.110 0.000 1.480 7 V CA -0.155 62.083 62.300 -0.103 0.000 1.263 7 V CB 0.584 32.364 31.823 -0.072 0.000 1.103 7 V HN 0.121 nan 8.190 nan 0.000 0.533 8 I N 0.134 120.620 120.570 -0.140 0.000 4.655 8 I HA 0.559 4.729 4.170 -0.000 0.000 0.333 8 I C 1.771 177.770 176.117 -0.196 0.000 1.312 8 I CA 1.438 62.662 61.300 -0.126 0.000 1.270 8 I CB 1.009 38.956 38.000 -0.089 0.000 1.318 8 I HN 0.172 nan 8.210 nan 0.000 0.456 9 A N 0.936 123.567 122.820 -0.314 0.000 2.267 9 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 9 A C 1.757 178.853 177.584 -0.813 0.000 1.192 9 A CA 0.301 51.960 52.037 -0.630 0.000 0.851 9 A CB -0.314 18.345 19.000 -0.569 0.000 0.881 9 A HN 0.430 nan 8.150 nan 0.000 0.494 10 R N -2.149 118.112 120.500 -0.398 0.000 2.572 10 R HA 0.551 4.891 4.340 -0.000 0.000 0.370 10 R C 0.617 176.829 176.300 -0.148 0.000 1.005 10 R CA 0.728 56.671 56.100 -0.261 0.000 1.146 10 R CB 0.118 30.309 30.300 -0.183 0.000 1.390 10 R HN 0.171 nan 8.270 nan 0.000 0.553 11 A N 1.211 123.948 122.820 -0.138 0.000 2.508 11 A HA 0.355 4.675 4.320 -0.000 0.000 0.250 11 A C 0.918 178.471 177.584 -0.052 0.000 1.208 11 A CA -0.476 51.518 52.037 -0.072 0.000 0.960 11 A CB 0.290 19.256 19.000 -0.058 0.000 1.099 11 A HN 0.216 nan 8.150 nan 0.000 0.542 12 R N -1.012 119.439 120.500 -0.082 0.000 2.592 12 R HA 0.243 4.583 4.340 -0.000 0.000 0.439 12 R C -0.049 176.237 176.300 -0.022 0.000 0.995 12 R CA 0.036 56.120 56.100 -0.026 0.000 1.141 12 R CB 0.263 30.549 30.300 -0.023 0.000 1.495 12 R HN 0.393 nan 8.270 nan 0.000 0.579 13 H N -0.879 117.964 119.070 -0.379 0.000 3.643 13 H HA 0.273 4.829 4.556 -0.000 0.000 0.256 13 H C 0.712 175.978 175.328 -0.104 0.000 1.107 13 H CA -0.135 55.596 56.048 -0.528 0.000 1.175 13 H CB 0.825 30.073 29.762 -0.857 0.000 1.519 13 H HN -0.082 nan 8.280 nan 0.000 0.565 14 K N 0.107 120.526 120.400 0.032 0.000 2.438 14 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 14 K C 1.424 178.043 176.600 0.032 0.000 1.081 14 K CA -0.026 56.284 56.287 0.038 0.000 1.053 14 K CB 1.314 33.813 32.500 -0.002 0.000 0.908 14 K HN -0.052 nan 8.250 nan 0.000 0.556 15 K N 1.349 121.769 120.400 0.034 0.000 2.103 15 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 15 K C 1.270 177.918 176.600 0.080 0.000 1.052 15 K CA 0.993 57.308 56.287 0.047 0.000 0.945 15 K CB 0.283 32.809 32.500 0.042 0.000 0.722 15 K HN 0.074 nan 8.250 nan 0.000 0.443 16 I N 0.941 121.588 120.570 0.129 0.000 3.891 16 I HA 0.020 4.190 4.170 -0.000 0.000 0.331 16 I C 0.951 177.192 176.117 0.208 0.000 1.406 16 I CA 0.138 61.555 61.300 0.195 0.000 1.139 16 I CB 0.408 38.591 38.000 0.305 0.000 1.056 16 I HN 0.103 nan 8.210 nan 0.000 0.399 17 L N 0.212 121.525 121.223 0.151 0.000 2.701 17 L HA 0.219 4.559 4.340 -0.000 0.000 0.238 17 L C 1.873 178.772 176.870 0.047 0.000 1.106 17 L CA 0.187 55.101 54.840 0.123 0.000 0.898 17 L CB 0.282 42.425 42.059 0.140 0.000 1.188 17 L HN -0.017 nan 8.230 nan 0.000 0.508 18 K N 0.529 120.950 120.400 0.035 0.000 2.417 18 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 18 K C 0.515 177.102 176.600 -0.021 0.000 1.023 18 K CA 0.406 56.691 56.287 -0.004 0.000 1.122 18 K CB 0.408 32.910 32.500 0.004 0.000 0.850 18 K HN 0.421 nan 8.250 nan 0.000 0.521 19 Q N -1.250 118.550 119.800 0.001 0.000 2.155 19 Q HA 0.262 4.602 4.340 -0.000 0.000 0.220 19 Q C 0.376 176.379 176.000 0.005 0.000 0.819 19 Q CA -0.136 55.679 55.803 0.020 0.000 1.032 19 Q CB 1.366 30.147 28.738 0.071 0.000 1.151 19 Q HN 0.126 nan 8.270 nan 0.000 0.487 20 A N 1.112 123.869 122.820 -0.106 0.000 2.665 20 A HA 0.098 4.418 4.320 -0.000 0.000 0.268 20 A C 0.132 177.367 177.584 -0.582 0.000 1.044 20 A CA -0.508 51.417 52.037 -0.187 0.000 0.993 20 A CB 0.210 19.231 19.000 0.035 0.000 1.229 20 A HN 0.201 nan 8.150 nan 0.000 0.576 21 K N -0.373 119.736 120.400 -0.486 0.000 2.380 21 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 21 K C 0.994 177.223 176.600 -0.619 0.000 0.990 21 K CA 0.636 56.674 56.287 -0.415 0.000 0.946 21 K CB 0.277 32.641 32.500 -0.227 0.000 0.937 21 K HN 1.212 nan 8.250 nan 0.000 0.491 22 G N 0.878 109.448 108.800 -0.382 0.000 2.184 22 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 22 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 22 G C -0.322 174.392 174.900 -0.310 0.000 0.975 22 G CA 0.357 45.266 45.100 -0.318 0.000 0.642 22 G HN 0.702 nan 8.290 nan 0.000 0.536 23 Y N -1.212 118.989 120.300 -0.165 0.000 2.316 23 Y HA 0.521 5.071 4.550 -0.000 0.000 0.324 23 Y C 0.672 176.471 175.900 -0.167 0.000 1.267 23 Y CA -1.097 56.981 58.100 -0.037 0.000 1.311 23 Y CB 0.771 39.264 38.460 0.056 0.000 1.267 23 Y HN 0.045 nan 8.280 nan 0.000 0.516 24 Y N 1.405 121.822 120.300 0.195 0.000 2.783 24 Y HA 0.432 4.982 4.550 -0.000 0.000 0.382 24 Y C 0.582 176.525 175.900 0.072 0.000 1.076 24 Y CA -0.217 57.945 58.100 0.103 0.000 1.530 24 Y CB 0.423 38.927 38.460 0.074 0.000 1.546 24 Y HN 0.764 nan 8.280 nan 0.000 0.537 25 G N -0.449 108.423 108.800 0.120 0.000 2.619 25 G HA2 0.329 4.289 3.960 -0.000 0.000 0.146 25 G HA3 0.329 4.289 3.960 -0.000 0.000 0.146 25 G C 0.510 175.442 174.900 0.053 0.000 1.192 25 G CA -0.069 45.083 45.100 0.087 0.000 1.063 25 G HN 0.134 nan 8.290 nan 0.000 0.538 26 A N 0.050 122.900 122.820 0.050 0.000 2.125 26 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 26 A C 2.167 179.779 177.584 0.048 0.000 1.156 26 A CA 1.810 53.871 52.037 0.039 0.000 0.671 26 A CB -0.516 18.504 19.000 0.034 0.000 0.794 26 A HN 0.516 nan 8.150 nan 0.000 0.459 27 R N 0.315 120.862 120.500 0.079 0.000 2.211 27 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 27 R C 2.032 178.407 176.300 0.125 0.000 1.144 27 R CA 1.670 57.851 56.100 0.134 0.000 0.992 27 R CB -0.352 30.080 30.300 0.221 0.000 0.869 27 R HN 0.720 nan 8.270 nan 0.000 0.462 28 S N -0.478 115.245 115.700 0.039 0.000 2.514 28 S HA 0.141 4.611 4.470 -0.000 0.000 0.223 28 S C 1.811 176.407 174.600 -0.007 0.000 1.046 28 S CA -0.514 57.671 58.200 -0.026 0.000 0.914 28 S CB 0.264 63.397 63.200 -0.112 0.000 0.807 28 S HN 0.152 nan 8.310 nan 0.000 0.497 29 R N 0.499 121.003 120.500 0.008 0.000 2.093 29 R HA 0.270 4.610 4.340 -0.000 0.000 0.224 29 R C -0.136 176.192 176.300 0.047 0.000 1.101 29 R CA 0.690 56.800 56.100 0.018 0.000 0.979 29 R CB 0.000 30.311 30.300 0.017 0.000 0.877 29 R HN 0.254 nan 8.270 nan 0.000 0.441 30 V N -0.030 119.917 119.914 0.055 0.000 2.715 30 V HA 0.038 4.158 4.120 -0.000 0.000 0.310 30 V C 0.211 176.357 176.094 0.087 0.000 1.054 30 V CA -0.742 61.607 62.300 0.083 0.000 0.928 30 V CB 1.785 33.647 31.823 0.065 0.000 1.007 30 V HN 0.121 nan 8.190 nan 0.000 0.437 31 Y N 4.342 124.658 120.300 0.028 0.000 2.070 31 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 31 Y C 2.415 178.326 175.900 0.018 0.000 1.148 31 Y CA 2.594 60.672 58.100 -0.036 0.000 1.125 31 Y CB -0.242 38.126 38.460 -0.153 0.000 0.975 31 Y HN 0.722 nan 8.280 nan 0.000 0.492 32 R N 0.395 120.727 120.500 -0.279 0.000 2.168 32 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 32 R C 1.309 177.556 176.300 -0.088 0.000 1.123 32 R CA 2.693 58.730 56.100 -0.105 0.000 0.928 32 R CB -1.032 29.295 30.300 0.044 0.000 0.873 32 R HN 0.348 nan 8.270 nan 0.000 0.434 33 V N -2.582 117.301 119.914 -0.051 0.000 3.067 33 V HA 0.568 4.688 4.120 -0.000 0.000 0.388 33 V C 0.230 176.323 176.094 -0.002 0.000 1.330 33 V CA 0.449 62.735 62.300 -0.023 0.000 1.501 33 V CB 0.171 31.998 31.823 0.006 0.000 1.382 33 V HN 0.384 nan 8.190 nan 0.000 0.532 34 A N 0.459 123.258 122.820 -0.036 0.000 2.631 34 A HA 0.541 4.861 4.320 -0.000 0.000 0.258 34 A C 0.218 177.817 177.584 0.026 0.000 1.027 34 A CA 0.264 52.310 52.037 0.015 0.000 1.015 34 A CB 0.121 19.142 19.000 0.034 0.000 1.206 34 A HN 0.886 nan 8.150 nan 0.000 0.556 35 F N -0.719 119.074 119.950 -0.262 0.000 2.988 35 F HA 0.342 4.869 4.527 -0.000 0.000 0.333 35 F C 0.758 176.434 175.800 -0.208 0.000 1.243 35 F CA 0.318 58.121 58.000 -0.328 0.000 1.041 35 F CB 0.364 38.848 39.000 -0.860 0.000 1.354 35 F HN 0.194 nan 8.300 nan 0.000 0.505 36 Q N -0.037 119.563 119.800 -0.333 0.000 2.254 36 Q HA 0.415 4.755 4.340 -0.000 0.000 0.259 36 Q C 1.158 177.036 176.000 -0.203 0.000 0.815 36 Q CA 0.839 56.437 55.803 -0.343 0.000 0.961 36 Q CB 1.032 29.623 28.738 -0.245 0.000 1.140 36 Q HN 0.336 nan 8.270 nan 0.000 0.502 37 A N -0.136 122.617 122.820 -0.111 0.000 2.431 37 A HA 0.241 4.561 4.320 -0.000 0.000 0.239 37 A C 1.126 178.685 177.584 -0.040 0.000 1.230 37 A CA 0.119 52.110 52.037 -0.077 0.000 0.928 37 A CB 0.792 19.767 19.000 -0.042 0.000 1.006 37 A HN 0.225 nan 8.150 nan 0.000 0.520 38 V N -0.413 119.499 119.914 -0.003 0.000 3.661 38 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 38 V C 1.759 177.872 176.094 0.032 0.000 1.315 38 V CA 0.715 63.057 62.300 0.069 0.000 1.072 38 V CB -0.385 31.515 31.823 0.127 0.000 0.830 38 V HN 0.515 nan 8.190 nan 0.000 0.443 39 I N 0.497 121.052 120.570 -0.026 0.000 2.058 39 I HA -0.285 3.885 4.170 -0.000 0.000 0.235 39 I C 2.531 178.619 176.117 -0.048 0.000 1.053 39 I CA 2.246 63.520 61.300 -0.043 0.000 1.313 39 I CB -0.672 37.273 38.000 -0.092 0.000 1.039 39 I HN 0.216 nan 8.210 nan 0.000 0.396 40 K N 1.137 121.468 120.400 -0.114 0.000 2.107 40 K HA -0.263 4.057 4.320 -0.000 0.000 0.211 40 K C 2.253 178.760 176.600 -0.156 0.000 1.049 40 K CA 1.810 57.960 56.287 -0.228 0.000 0.927 40 K CB -0.530 31.785 32.500 -0.309 0.000 0.714 40 K HN 0.432 nan 8.250 nan 0.000 0.452 41 A N 1.321 124.148 122.820 0.012 0.000 1.865 41 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 41 A C 2.480 180.175 177.584 0.186 0.000 1.191 41 A CA 2.074 54.211 52.037 0.165 0.000 0.623 41 A CB -1.240 17.838 19.000 0.129 0.000 0.826 41 A HN 0.464 nan 8.150 nan 0.000 0.444 42 G N -1.765 107.109 108.800 0.125 0.000 2.650 42 G HA2 0.022 3.982 3.960 -0.000 0.000 0.214 42 G HA3 0.022 3.982 3.960 -0.000 0.000 0.214 42 G C 1.395 176.397 174.900 0.169 0.000 1.136 42 G CA 0.652 45.834 45.100 0.137 0.000 0.789 42 G HN 0.461 nan 8.290 nan 0.000 0.536 43 Q N -0.179 119.700 119.800 0.132 0.000 2.137 43 Q HA 0.047 4.387 4.340 -0.000 0.000 0.198 43 Q C 1.840 177.999 176.000 0.264 0.000 0.960 43 Q CA 0.788 56.690 55.803 0.165 0.000 0.847 43 Q CB -0.319 28.432 28.738 0.021 0.000 0.915 43 Q HN 0.765 nan 8.270 nan 0.000 0.448 44 Y N 0.318 120.651 120.300 0.054 0.000 2.475 44 Y HA 0.020 4.570 4.550 0.000 0.000 0.289 44 Y C 2.317 178.211 175.900 -0.011 0.000 1.121 44 Y CA 0.098 58.203 58.100 0.008 0.000 1.257 44 Y CB 0.171 38.622 38.460 -0.016 0.000 1.026 44 Y HN 0.118 nan 8.280 nan 0.000 0.555 45 A N 0.026 122.960 122.820 0.191 0.000 1.877 45 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 45 A C 1.890 179.494 177.584 0.033 0.000 1.186 45 A CA 1.711 53.804 52.037 0.094 0.000 0.620 45 A CB -1.230 17.843 19.000 0.121 0.000 0.822 45 A HN 0.622 nan 8.150 nan 0.000 0.443 46 Y N 0.486 120.830 120.300 0.074 0.000 2.293 46 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 46 Y C 2.426 178.357 175.900 0.051 0.000 1.137 46 Y CA 1.930 60.063 58.100 0.055 0.000 1.202 46 Y CB -0.282 38.206 38.460 0.047 0.000 0.990 46 Y HN 0.335 nan 8.280 nan 0.000 0.537 47 R N 0.009 120.317 120.500 -0.320 0.000 2.093 47 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 47 R C 0.377 176.530 176.300 -0.247 0.000 1.101 47 R CA 1.652 57.599 56.100 -0.254 0.000 0.979 47 R CB -0.246 30.072 30.300 0.031 0.000 0.877 47 R HN 0.214 nan 8.270 nan 0.000 0.441 48 D N 0.446 120.742 120.400 -0.173 0.000 2.370 48 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 48 D C 0.729 176.947 176.300 -0.136 0.000 1.143 48 D CA 0.174 54.085 54.000 -0.149 0.000 0.834 48 D CB 0.363 41.086 40.800 -0.128 0.000 0.944 48 D HN 0.286 nan 8.370 nan 0.000 0.504 49 R N -0.272 120.107 120.500 -0.202 0.000 2.308 49 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 49 R C 1.549 177.767 176.300 -0.136 0.000 0.898 49 R CA -0.039 55.978 56.100 -0.138 0.000 1.046 49 R CB 0.666 30.874 30.300 -0.154 0.000 1.026 49 R HN -0.056 nan 8.270 nan 0.000 0.512 50 R N 0.763 121.138 120.500 -0.209 0.000 2.072 50 R HA 0.046 4.386 4.340 -0.000 0.000 0.214 50 R C 1.951 178.181 176.300 -0.117 0.000 1.168 50 R CA 0.726 56.734 56.100 -0.153 0.000 1.020 50 R CB -0.638 29.553 30.300 -0.182 0.000 0.914 50 R HN 0.182 nan 8.270 nan 0.000 0.449 51 Q N 0.938 120.653 119.800 -0.142 0.000 2.297 51 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 51 Q C 2.054 177.953 176.000 -0.168 0.000 0.981 51 Q CA 1.225 56.938 55.803 -0.150 0.000 0.876 51 Q CB 0.090 28.735 28.738 -0.155 0.000 0.921 51 Q HN 0.160 nan 8.270 nan 0.000 0.446 52 R N 0.450 120.885 120.500 -0.107 0.000 2.082 52 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 52 R C 1.788 178.121 176.300 0.055 0.000 1.140 52 R CA 1.816 57.896 56.100 -0.033 0.000 0.920 52 R CB 0.068 30.426 30.300 0.097 0.000 0.828 52 R HN 0.061 nan 8.270 nan 0.000 0.430 53 K N -0.074 120.393 120.400 0.112 0.000 2.519 53 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 53 K C 1.988 178.588 176.600 0.000 0.000 1.041 53 K CA 0.889 57.263 56.287 0.145 0.000 0.954 53 K CB 0.045 32.597 32.500 0.086 0.000 0.774 53 K HN 0.202 nan 8.250 nan 0.000 0.480 54 R N 0.376 120.815 120.500 -0.101 0.000 2.105 54 R HA 0.009 4.349 4.340 -0.000 0.000 0.214 54 R C 2.099 178.238 176.300 -0.269 0.000 1.091 54 R CA 0.735 56.735 56.100 -0.166 0.000 1.007 54 R CB 0.090 30.305 30.300 -0.140 0.000 0.912 54 R HN 0.161 nan 8.270 nan 0.000 0.450 55 Q N -0.396 119.180 119.800 -0.373 0.000 2.096 55 Q HA -0.045 4.295 4.340 -0.000 0.000 0.197 55 Q C 1.529 177.187 176.000 -0.569 0.000 0.964 55 Q CA 1.348 56.855 55.803 -0.494 0.000 0.838 55 Q CB 0.069 28.379 28.738 -0.714 0.000 0.906 55 Q HN 0.178 nan 8.270 nan 0.000 0.444 56 F N 0.390 120.138 119.950 -0.336 0.000 2.102 56 F HA -0.134 4.393 4.527 0.000 0.000 0.298 56 F C 2.405 177.339 175.800 -1.443 0.000 1.105 56 F CA 1.185 58.864 58.000 -0.536 0.000 1.239 56 F CB -0.380 38.555 39.000 -0.108 0.000 0.991 56 F HN -0.019 nan 8.300 nan 0.000 0.474 57 R N 0.728 120.481 120.500 -1.245 0.000 2.091 57 R HA -0.235 4.105 4.340 -0.000 0.000 0.238 57 R C 1.971 177.835 176.300 -0.726 0.000 1.136 57 R CA 1.939 57.128 56.100 -1.519 0.000 0.959 57 R CB -0.306 29.575 30.300 -0.698 0.000 0.856 57 R HN 0.492 nan 8.270 nan 0.000 0.437 58 Q N -0.630 118.901 119.800 -0.447 0.000 2.403 58 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 58 Q C 1.100 177.001 176.000 -0.165 0.000 0.932 58 Q CA 0.661 56.325 55.803 -0.231 0.000 0.945 58 Q CB 0.384 29.009 28.738 -0.188 0.000 1.045 58 Q HN 0.375 nan 8.270 nan 0.000 0.511 59 L N -1.524 119.566 121.223 -0.223 0.000 2.781 59 L HA 0.243 4.583 4.340 -0.000 0.000 0.245 59 L C 1.193 178.111 176.870 0.079 0.000 1.118 59 L CA -0.384 54.406 54.840 -0.083 0.000 0.918 59 L CB 0.021 42.019 42.059 -0.102 0.000 1.246 59 L HN 0.286 nan 8.230 nan 0.000 0.526 60 W N 1.016 122.365 121.300 0.082 0.000 2.407 60 W HA -0.015 4.645 4.660 0.000 0.000 0.305 60 W C 2.244 178.816 176.519 0.088 0.000 1.196 60 W CA 0.377 57.765 57.345 0.071 0.000 1.311 60 W CB -0.879 28.625 29.460 0.072 0.000 1.135 60 W HN 0.033 nan 8.180 nan 0.000 0.514 61 I N 1.059 121.827 120.570 0.330 0.000 2.113 61 I HA -0.374 3.796 4.170 -0.000 0.000 0.242 61 I C 2.641 178.859 176.117 0.167 0.000 1.064 61 I CA 2.039 63.508 61.300 0.281 0.000 1.320 61 I CB -1.341 36.719 38.000 0.100 0.000 1.028 61 I HN -0.134 nan 8.210 nan 0.000 0.406 62 A N 1.750 124.613 122.820 0.072 0.000 1.915 62 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 62 A C 2.282 179.906 177.584 0.067 0.000 1.198 62 A CA 2.826 54.887 52.037 0.039 0.000 0.647 62 A CB -0.705 18.299 19.000 0.006 0.000 0.825 62 A HN 0.633 nan 8.150 nan 0.000 0.456 63 R N -1.923 118.630 120.500 0.089 0.000 2.206 63 R HA 0.303 4.643 4.340 -0.000 0.000 0.198 63 R C 0.034 176.379 176.300 0.075 0.000 0.986 63 R CA 0.354 56.496 56.100 0.071 0.000 1.029 63 R CB 0.069 30.407 30.300 0.064 0.000 0.966 63 R HN 0.301 nan 8.270 nan 0.000 0.487 64 I N 2.242 122.881 120.570 0.116 0.000 2.479 64 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 64 I C -0.527 175.732 176.117 0.236 0.000 1.102 64 I CA -0.320 61.042 61.300 0.104 0.000 1.196 64 I CB 0.471 38.487 38.000 0.027 0.000 1.427 64 I HN 0.289 nan 8.210 nan 0.000 0.503 65 N N 4.057 122.894 118.700 0.228 0.000 2.676 65 N HA 0.148 4.888 4.740 -0.000 0.000 0.301 65 N C 0.727 176.356 175.510 0.199 0.000 0.746 65 N CA 1.005 54.242 53.050 0.312 0.000 1.211 65 N CB 0.563 39.195 38.487 0.242 0.000 1.549 65 N HN 0.231 nan 8.380 nan 0.000 1.309 66 A N -0.547 122.348 122.820 0.125 0.000 2.585 66 A HA 0.755 5.075 4.320 -0.000 0.000 0.266 66 A C 0.839 178.461 177.584 0.064 0.000 1.178 66 A CA 0.467 52.553 52.037 0.082 0.000 0.966 66 A CB 0.111 19.145 19.000 0.057 0.000 1.170 66 A HN 0.417 nan 8.150 nan 0.000 0.558 67 A N -0.804 122.057 122.820 0.067 0.000 2.379 67 A HA 0.645 4.965 4.320 -0.000 0.000 0.236 67 A C 1.183 178.806 177.584 0.065 0.000 1.272 67 A CA 0.850 52.917 52.037 0.050 0.000 0.886 67 A CB -0.269 18.747 19.000 0.026 0.000 0.962 67 A HN 1.139 nan 8.150 nan 0.000 0.504 68 A N -0.961 121.927 122.820 0.114 0.000 2.661 68 A HA 0.345 4.665 4.320 -0.000 0.000 0.278 68 A C 1.369 179.052 177.584 0.165 0.000 1.090 68 A CA 0.170 52.344 52.037 0.227 0.000 0.969 68 A CB -0.032 19.126 19.000 0.264 0.000 1.240 68 A HN 0.316 nan 8.150 nan 0.000 0.578 69 R N 0.371 120.905 120.500 0.057 0.000 2.282 69 R HA 0.059 4.399 4.340 -0.000 0.000 0.195 69 R C 1.133 177.411 176.300 -0.038 0.000 0.909 69 R CA 1.177 57.252 56.100 -0.041 0.000 1.039 69 R CB 0.127 30.424 30.300 -0.006 0.000 1.015 69 R HN 0.634 nan 8.270 nan 0.000 0.513 70 Q N -1.292 118.521 119.800 0.021 0.000 2.155 70 Q HA 0.269 4.609 4.340 -0.000 0.000 0.220 70 Q C -0.232 175.804 176.000 0.061 0.000 0.819 70 Q CA -0.286 55.532 55.803 0.026 0.000 1.032 70 Q CB 0.792 29.551 28.738 0.035 0.000 1.151 70 Q HN 0.065 nan 8.270 nan 0.000 0.487 71 N N -0.331 118.431 118.700 0.104 0.000 2.127 71 N HA 0.189 4.929 4.740 -0.000 0.000 0.229 71 N C -0.366 175.275 175.510 0.219 0.000 1.374 71 N CA 0.712 53.882 53.050 0.200 0.000 0.763 71 N CB 1.913 40.647 38.487 0.412 0.000 1.269 71 N HN 0.347 nan 8.380 nan 0.000 0.516 72 G N 0.455 109.238 108.800 -0.028 0.000 2.586 72 G HA2 0.390 4.350 3.960 -0.000 0.000 0.105 72 G HA3 0.390 4.350 3.960 -0.000 0.000 0.105 72 G C -1.736 172.767 174.900 -0.662 0.000 1.129 72 G CA -0.307 44.522 45.100 -0.452 0.000 1.127 72 G HN 0.041 nan 8.290 nan 0.000 0.532 73 I N 0.033 119.871 120.570 -1.219 0.000 3.264 73 I HA 0.599 4.769 4.170 -0.000 0.000 0.315 73 I C -0.078 175.837 176.117 -0.336 0.000 1.154 73 I CA -0.820 60.116 61.300 -0.607 0.000 0.962 73 I CB 2.192 39.906 38.000 -0.477 0.000 1.265 73 I HN 0.517 nan 8.210 nan 0.000 0.463 74 S N 2.049 117.699 115.700 -0.084 0.000 2.558 74 S HA -0.027 4.443 4.470 -0.000 0.000 0.288 74 S C 0.578 175.303 174.600 0.208 0.000 1.318 74 S CA 0.075 58.321 58.200 0.076 0.000 1.056 74 S CB 0.318 63.557 63.200 0.065 0.000 0.853 74 S HN 0.649 nan 8.310 nan 0.000 0.505 75 Y N 3.124 123.504 120.300 0.133 0.000 2.139 75 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 75 Y C 2.445 178.437 175.900 0.154 0.000 1.179 75 Y CA 2.175 60.379 58.100 0.173 0.000 1.161 75 Y CB -0.312 38.213 38.460 0.108 0.000 0.970 75 Y HN 0.653 nan 8.280 nan 0.000 0.511 76 S N -0.282 115.681 115.700 0.438 0.000 2.399 76 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 76 S C 1.449 176.175 174.600 0.211 0.000 1.022 76 S CA 1.363 59.765 58.200 0.337 0.000 0.983 76 S CB -0.090 63.223 63.200 0.189 0.000 0.803 76 S HN 0.358 nan 8.310 nan 0.000 0.480 77 K N -0.491 120.020 120.400 0.185 0.000 2.374 77 K HA 0.296 4.616 4.320 -0.000 0.000 0.202 77 K C 0.458 177.181 176.600 0.204 0.000 1.040 77 K CA 0.018 56.392 56.287 0.144 0.000 1.085 77 K CB 0.045 32.603 32.500 0.098 0.000 0.873 77 K HN 0.315 nan 8.250 nan 0.000 0.539 78 F N 0.730 120.682 119.950 0.002 0.000 2.720 78 F HA 0.321 4.848 4.527 -0.000 0.000 0.301 78 F C 1.379 177.135 175.800 -0.074 0.000 1.103 78 F CA -0.830 57.156 58.000 -0.024 0.000 1.291 78 F CB 0.286 39.277 39.000 -0.015 0.000 1.086 78 F HN -0.140 nan 8.300 nan 0.000 0.592 79 I N -0.264 120.294 120.570 -0.020 0.000 3.728 79 I HA -0.034 4.136 4.170 -0.000 0.000 0.307 79 I C 0.619 176.695 176.117 -0.068 0.000 1.276 79 I CA 0.619 61.810 61.300 -0.181 0.000 1.285 79 I CB -0.152 37.670 38.000 -0.295 0.000 1.038 79 I HN -0.072 nan 8.210 nan 0.000 0.445 80 N N 0.309 119.017 118.700 0.013 0.000 2.254 80 N HA 0.126 4.866 4.740 -0.000 0.000 0.190 80 N C 1.569 177.097 175.510 0.029 0.000 1.107 80 N CA 0.650 53.717 53.050 0.028 0.000 0.869 80 N CB 0.446 38.967 38.487 0.056 0.000 0.983 80 N HN 0.318 nan 8.380 nan 0.000 0.487 81 G N -0.011 108.814 108.800 0.043 0.000 2.551 81 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.216 81 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.216 81 G C 1.223 176.117 174.900 -0.011 0.000 1.137 81 G CA 0.165 45.294 45.100 0.049 0.000 0.798 81 G HN 0.194 nan 8.290 nan 0.000 0.536 82 L N -0.523 120.662 121.223 -0.064 0.000 2.240 82 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 82 L C 2.292 179.133 176.870 -0.048 0.000 1.106 82 L CA 0.821 55.612 54.840 -0.082 0.000 0.793 82 L CB -0.034 41.948 42.059 -0.129 0.000 0.927 82 L HN 0.104 nan 8.230 nan 0.000 0.446 83 K N -0.405 119.977 120.400 -0.030 0.000 2.358 83 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 83 K C 1.666 178.265 176.600 -0.003 0.000 1.025 83 K CA 0.006 56.284 56.287 -0.014 0.000 1.104 83 K CB 0.504 33.001 32.500 -0.004 0.000 0.855 83 K HN 0.099 nan 8.250 nan 0.000 0.531 84 K N 0.325 120.725 120.400 -0.001 0.000 2.329 84 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 84 K C 1.687 178.288 176.600 0.002 0.000 1.085 84 K CA 0.414 56.706 56.287 0.008 0.000 0.961 84 K CB 0.352 32.863 32.500 0.020 0.000 0.971 84 K HN 0.058 nan 8.250 nan 0.000 0.502 85 A N 0.663 123.480 122.820 -0.006 0.000 2.178 85 A HA 0.178 4.498 4.320 -0.000 0.000 0.211 85 A C -0.113 177.462 177.584 -0.015 0.000 1.157 85 A CA 0.399 52.429 52.037 -0.011 0.000 0.780 85 A CB -0.017 18.972 19.000 -0.018 0.000 0.828 85 A HN 0.203 nan 8.150 nan 0.000 0.476 86 S N -1.803 113.887 115.700 -0.016 0.000 3.089 86 S HA 0.110 4.580 4.470 -0.000 0.000 0.857 86 S C 0.154 174.744 174.600 -0.017 0.000 1.012 86 S CA 0.452 58.644 58.200 -0.013 0.000 1.286 86 S CB -2.059 61.136 63.200 -0.007 0.000 0.913 86 S HN 2.360 nan 8.310 nan 0.000 0.247 87 V N 0.138 120.042 119.914 -0.017 0.000 3.914 87 V HA -0.134 3.986 4.120 -0.000 0.000 0.544 87 V C 0.378 176.454 176.094 -0.030 0.000 0.973 87 V CA 1.181 63.469 62.300 -0.020 0.000 2.144 87 V CB -0.696 31.117 31.823 -0.016 0.000 2.448 87 V HN 2.098 nan 8.190 nan 0.000 0.526 88 E N -1.289 118.892 120.200 -0.032 0.000 2.246 88 E HA -0.232 4.118 4.350 -0.000 0.000 0.211 88 E C 0.131 176.697 176.600 -0.056 0.000 1.278 88 E CA 1.320 57.696 56.400 -0.041 0.000 0.694 88 E CB -1.782 27.896 29.700 -0.037 0.000 1.166 88 E HN 0.884 nan 8.360 nan 0.000 0.370 89 I N -0.685 119.851 120.570 -0.057 0.000 4.227 89 I HA -0.002 4.168 4.170 -0.000 0.000 0.334 89 I C 0.006 176.076 176.117 -0.078 0.000 1.341 89 I CA -0.444 60.811 61.300 -0.074 0.000 1.123 89 I CB 0.272 38.238 38.000 -0.057 0.000 1.097 89 I HN -0.068 nan 8.210 nan 0.000 0.399 90 D N 4.385 124.746 120.400 -0.066 0.000 7.152 90 D HA -0.187 4.453 4.640 -0.000 0.000 0.171 90 D C 0.438 176.684 176.300 -0.090 0.000 1.168 90 D CA 0.792 54.748 54.000 -0.073 0.000 0.899 90 D CB -0.092 40.660 40.800 -0.080 0.000 1.500 90 D HN 0.260 nan 8.370 nan 0.000 0.850 91 R N 1.454 121.916 120.500 -0.063 0.000 3.748 91 R HA -0.333 4.007 4.340 -0.000 0.000 0.513 91 R C 0.703 176.972 176.300 -0.051 0.000 0.241 91 R CA 1.145 57.209 56.100 -0.059 0.000 1.601 91 R CB -0.807 29.409 30.300 -0.140 0.000 0.984 91 R HN 0.499 nan 8.270 nan 0.000 0.573 92 K N -0.962 119.393 120.400 -0.075 0.000 2.620 92 K HA 0.256 4.576 4.320 -0.000 0.000 0.208 92 K C 1.662 178.146 176.600 -0.194 0.000 1.582 92 K CA 0.249 56.563 56.287 0.045 0.000 1.083 92 K CB 0.300 33.043 32.500 0.405 0.000 1.420 92 K HN 0.404 nan 8.250 nan 0.000 0.582 93 I N 2.103 122.105 120.570 -0.948 0.000 2.226 93 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 93 I C 0.207 175.867 176.117 -0.761 0.000 1.100 93 I CA 1.296 61.557 61.300 -1.732 0.000 1.374 93 I CB 0.015 36.605 38.000 -2.350 0.000 1.057 93 I HN 0.077 nan 8.210 nan 0.000 0.413 94 L N 2.429 123.353 121.223 -0.500 0.000 2.565 94 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 94 L C 0.542 177.253 176.870 -0.265 0.000 1.137 94 L CA 0.521 55.175 54.840 -0.310 0.000 0.915 94 L CB 0.337 42.261 42.059 -0.225 0.000 1.232 94 L HN 0.439 nan 8.230 nan 0.000 0.473 95 A N 1.653 124.310 122.820 -0.272 0.000 2.395 95 A HA -0.031 4.289 4.320 -0.000 0.000 0.221 95 A C 0.749 178.145 177.584 -0.312 0.000 2.886 95 A CA -0.412 51.459 52.037 -0.277 0.000 1.593 95 A CB -0.461 18.409 19.000 -0.216 0.000 0.171 95 A HN 0.633 nan 8.150 nan 0.000 0.569 96 D N 0.507 120.704 120.400 -0.340 0.000 2.323 96 D HA 0.098 4.738 4.640 -0.000 0.000 0.209 96 D C 1.262 176.970 176.300 -0.987 0.000 0.973 96 D CA 1.379 55.123 54.000 -0.427 0.000 0.874 96 D CB 0.161 40.842 40.800 -0.199 0.000 0.930 96 D HN 0.798 nan 8.370 nan 0.000 0.521 97 I N -2.206 117.925 120.570 -0.731 0.000 3.654 97 I HA 0.527 4.697 4.170 -0.000 0.000 0.337 97 I C 0.740 176.616 176.117 -0.402 0.000 1.568 97 I CA -0.424 60.472 61.300 -0.673 0.000 1.115 97 I CB 0.689 38.528 38.000 -0.269 0.000 1.300 97 I HN -0.219 nan 8.210 nan 0.000 0.471 98 A N 0.031 122.579 122.820 -0.453 0.000 2.665 98 A HA 0.537 4.857 4.320 -0.000 0.000 0.268 98 A C 0.818 178.214 177.584 -0.314 0.000 1.044 98 A CA 0.053 51.902 52.037 -0.313 0.000 0.993 98 A CB 0.241 18.876 19.000 -0.609 0.000 1.229 98 A HN 0.153 nan 8.150 nan 0.000 0.576 99 V N -0.575 119.107 119.914 -0.386 0.000 3.405 99 V HA 0.285 4.405 4.120 -0.000 0.000 0.211 99 V C 0.853 176.874 176.094 -0.122 0.000 1.151 99 V CA 0.675 62.836 62.300 -0.232 0.000 1.323 99 V CB -0.966 30.724 31.823 -0.223 0.000 1.357 99 V HN 0.558 nan 8.190 nan 0.000 0.506 100 F N 1.525 121.472 119.950 -0.005 0.000 2.518 100 F HA 0.498 5.025 4.527 -0.000 0.000 0.359 100 F C 0.552 176.356 175.800 0.007 0.000 1.118 100 F CA -0.290 57.712 58.000 0.003 0.000 1.287 100 F CB -0.479 38.519 39.000 -0.003 0.000 1.132 100 F HN 0.384 nan 8.300 nan 0.000 0.587 101 D N 1.252 121.755 120.400 0.172 0.000 2.716 101 D HA -0.246 4.394 4.640 -0.000 0.000 0.239 101 D C 0.663 176.977 176.300 0.022 0.000 1.125 101 D CA 1.037 55.095 54.000 0.096 0.000 0.681 101 D CB -0.863 40.018 40.800 0.136 0.000 1.070 101 D HN 0.936 nan 8.370 nan 0.000 0.432 102 K N -0.245 120.187 120.400 0.053 0.000 2.444 102 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 102 K C 1.951 178.639 176.600 0.146 0.000 1.024 102 K CA 0.771 57.130 56.287 0.121 0.000 1.077 102 K CB 0.229 32.798 32.500 0.114 0.000 0.833 102 K HN 0.260 nan 8.250 nan 0.000 0.517 103 V N -2.433 117.535 119.914 0.089 0.000 2.871 103 V HA 0.185 4.305 4.120 -0.000 0.000 0.256 103 V C 0.987 177.112 176.094 0.051 0.000 1.082 103 V CA 0.772 63.108 62.300 0.059 0.000 1.105 103 V CB -0.174 31.677 31.823 0.048 0.000 0.713 103 V HN 0.180 nan 8.190 nan 0.000 0.473 104 A N -0.186 122.677 122.820 0.071 0.000 3.094 104 A HA 0.709 5.029 4.320 -0.000 0.000 0.288 104 A C -0.357 177.326 177.584 0.166 0.000 1.519 104 A CA -0.321 51.757 52.037 0.069 0.000 1.227 104 A CB -0.819 18.208 19.000 0.045 0.000 1.175 104 A HN 0.875 nan 8.150 nan 0.000 0.568 105 F N 1.035 120.965 119.950 -0.035 0.000 2.881 105 F HA 0.025 4.552 4.527 0.000 0.000 0.452 105 F C 0.731 176.529 175.800 -0.002 0.000 0.959 105 F CA 0.426 58.408 58.000 -0.030 0.000 1.102 105 F CB -0.316 38.660 39.000 -0.041 0.000 2.636 105 F HN 0.317 nan 8.300 nan 0.000 0.435 106 T N -2.267 112.126 114.554 -0.269 0.000 3.009 106 T HA 0.700 5.050 4.350 -0.000 0.000 0.267 106 T C 0.811 175.376 174.700 -0.226 0.000 0.942 106 T CA 0.539 62.503 62.100 -0.227 0.000 0.883 106 T CB 1.063 69.877 68.868 -0.090 0.000 1.192 106 T HN 0.773 nan 8.240 nan 0.000 0.524 107 A N 0.583 123.267 122.820 -0.227 0.000 2.474 107 A HA 0.572 4.892 4.320 -0.000 0.000 0.249 107 A C 0.910 178.409 177.584 -0.143 0.000 0.891 107 A CA -0.297 51.651 52.037 -0.149 0.000 1.135 107 A CB -0.300 18.648 19.000 -0.085 0.000 1.191 107 A HN 0.350 nan 8.150 nan 0.000 0.471 108 L N -0.468 120.620 121.223 -0.226 0.000 2.664 108 L HA 0.122 4.462 4.340 -0.000 0.000 0.233 108 L C 1.462 178.187 176.870 -0.241 0.000 1.113 108 L CA 0.357 55.105 54.840 -0.153 0.000 0.896 108 L CB 0.488 42.555 42.059 0.014 0.000 1.163 108 L HN 0.200 nan 8.230 nan 0.000 0.497 109 V N -0.545 119.108 119.914 -0.436 0.000 3.306 109 V HA -0.014 4.106 4.120 -0.000 0.000 0.264 109 V C 1.706 177.786 176.094 -0.024 0.000 1.149 109 V CA 1.070 63.246 62.300 -0.207 0.000 1.143 109 V CB -0.223 31.390 31.823 -0.350 0.000 0.767 109 V HN 0.378 nan 8.190 nan 0.000 0.476 110 E N -0.375 119.772 120.200 -0.089 0.000 2.539 110 E HA 0.086 4.436 4.350 -0.000 0.000 0.215 110 E C 1.740 178.314 176.600 -0.044 0.000 0.965 110 E CA -0.050 56.321 56.400 -0.047 0.000 1.019 110 E CB 0.453 30.117 29.700 -0.059 0.000 1.059 110 E HN 0.419 nan 8.360 nan 0.000 0.496 111 K N 2.145 122.507 120.400 -0.063 0.000 2.097 111 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 111 K C 1.850 178.423 176.600 -0.045 0.000 1.050 111 K CA 1.483 57.737 56.287 -0.054 0.000 0.938 111 K CB -0.350 32.110 32.500 -0.067 0.000 0.718 111 K HN 0.014 nan 8.250 nan 0.000 0.442 112 A N 0.854 123.645 122.820 -0.048 0.000 1.898 112 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 112 A C 1.543 179.167 177.584 0.067 0.000 1.181 112 A CA 1.658 53.695 52.037 -0.001 0.000 0.620 112 A CB -0.311 18.728 19.000 0.065 0.000 0.819 112 A HN 0.363 nan 8.150 nan 0.000 0.442 113 K N -0.349 120.093 120.400 0.070 0.000 2.446 113 K HA 0.405 4.725 4.320 -0.000 0.000 0.203 113 K C 1.384 177.995 176.600 0.017 0.000 1.027 113 K CA 0.331 56.650 56.287 0.054 0.000 1.166 113 K CB 0.255 32.786 32.500 0.052 0.000 0.869 113 K HN 0.399 nan 8.250 nan 0.000 0.504 114 A N 0.828 123.651 122.820 0.005 0.000 1.970 114 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 114 A C 1.979 179.563 177.584 0.000 0.000 1.170 114 A CA 1.522 53.556 52.037 -0.005 0.000 0.645 114 A CB -0.012 18.979 19.000 -0.015 0.000 0.816 114 A HN 0.288 nan 8.150 nan 0.000 0.447 115 A N -2.103 120.722 122.820 0.008 0.000 2.469 115 A HA 0.597 4.917 4.320 -0.000 0.000 0.245 115 A C 0.230 177.825 177.584 0.019 0.000 1.221 115 A CA 0.241 52.284 52.037 0.010 0.000 0.946 115 A CB 0.094 19.099 19.000 0.009 0.000 1.049 115 A HN 1.403 nan 8.150 nan 0.000 0.529 116 L N -2.771 118.469 121.223 0.029 0.000 0.725 116 L HA 0.149 4.489 4.340 -0.000 0.000 0.358 116 L C -0.018 176.894 176.870 0.071 0.000 1.005 116 L CA 0.389 55.253 54.840 0.041 0.000 1.217 116 L CB -1.351 40.725 42.059 0.029 0.000 0.279 116 L HN 0.993 nan 8.230 nan 0.000 0.181 117 A N 0.000 122.887 122.820 0.112 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.164 52.037 0.211 0.000 0.836 117 A CB 0.000 19.164 19.000 0.274 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486