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 3df4_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 3 K N 2.481 122.875 120.400 -0.010 0.000 2.173 3 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 3 K C 1.488 178.070 176.600 -0.030 0.000 1.046 3 K CA 1.198 57.478 56.287 -0.012 0.000 0.929 3 K CB 0.014 32.515 32.500 0.002 0.000 0.720 3 K HN 0.432 nan 8.250 nan 0.000 0.453 4 K N 1.019 121.404 120.400 -0.025 0.000 2.029 4 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 4 K C 2.378 178.948 176.600 -0.050 0.000 1.042 4 K CA 1.037 57.303 56.287 -0.036 0.000 0.949 4 K CB 0.111 32.605 32.500 -0.011 0.000 0.740 4 K HN -0.037 nan 8.250 nan 0.000 0.442 5 S N 1.037 116.716 115.700 -0.035 0.000 2.359 5 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 5 S C 2.103 176.673 174.600 -0.050 0.000 1.038 5 S CA 1.586 59.764 58.200 -0.036 0.000 1.051 5 S CB -0.562 62.623 63.200 -0.025 0.000 0.944 5 S HN 0.532 nan 8.310 nan 0.000 0.433 6 A N 1.818 124.609 122.820 -0.048 0.000 1.908 6 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 6 A C 2.075 179.608 177.584 -0.085 0.000 1.181 6 A CA 1.863 53.868 52.037 -0.054 0.000 0.627 6 A CB -0.730 18.245 19.000 -0.041 0.000 0.818 6 A HN 0.477 nan 8.150 nan 0.000 0.445 7 R N -0.010 120.423 120.500 -0.112 0.000 2.154 7 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 7 R C 1.687 177.855 176.300 -0.220 0.000 1.155 7 R CA 2.002 57.983 56.100 -0.200 0.000 0.979 7 R CB -0.582 29.568 30.300 -0.250 0.000 0.869 7 R HN 0.627 nan 8.270 nan 0.000 0.452 8 I N 0.612 121.092 120.570 -0.149 0.000 2.146 8 I HA -0.242 3.928 4.170 -0.000 0.000 0.231 8 I C 2.433 178.489 176.117 -0.102 0.000 1.063 8 I CA 1.375 62.601 61.300 -0.124 0.000 1.340 8 I CB -0.703 37.249 38.000 -0.080 0.000 1.100 8 I HN 0.110 nan 8.210 nan 0.000 0.403 9 R N 1.861 122.317 120.500 -0.074 0.000 2.228 9 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 9 R C 2.007 178.271 176.300 -0.060 0.000 1.183 9 R CA 1.732 57.798 56.100 -0.057 0.000 1.002 9 R CB -1.090 29.184 30.300 -0.044 0.000 0.879 9 R HN 0.317 nan 8.270 nan 0.000 0.467 10 R N 0.275 120.731 120.500 -0.074 0.000 2.115 10 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 10 R C 2.103 178.367 176.300 -0.060 0.000 1.133 10 R CA 2.107 58.167 56.100 -0.066 0.000 0.935 10 R CB -0.509 29.740 30.300 -0.086 0.000 0.853 10 R HN 0.471 nan 8.270 nan 0.000 0.433 11 A N -0.355 122.417 122.820 -0.081 0.000 2.387 11 A HA 0.109 4.429 4.320 -0.000 0.000 0.234 11 A C 1.453 178.997 177.584 -0.066 0.000 1.253 11 A CA 0.023 52.018 52.037 -0.071 0.000 0.894 11 A CB 0.070 19.017 19.000 -0.089 0.000 0.963 11 A HN 0.203 nan 8.150 nan 0.000 0.508 12 T N 0.219 114.735 114.554 -0.062 0.000 2.977 12 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 12 T C 1.981 176.657 174.700 -0.040 0.000 1.105 12 T CA 1.712 63.781 62.100 -0.051 0.000 1.116 12 T CB -0.226 68.614 68.868 -0.046 0.000 0.878 12 T HN 0.664 nan 8.240 nan 0.000 0.509 13 R N 2.068 122.545 120.500 -0.037 0.000 2.078 13 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 13 R C 2.526 178.809 176.300 -0.029 0.000 1.149 13 R CA 1.864 57.946 56.100 -0.029 0.000 0.916 13 R CB -1.155 29.130 30.300 -0.025 0.000 0.821 13 R HN 0.181 nan 8.270 nan 0.000 0.434 14 A N 0.934 123.735 122.820 -0.032 0.000 2.032 14 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 14 A C 2.222 179.783 177.584 -0.038 0.000 1.165 14 A CA 1.692 53.710 52.037 -0.032 0.000 0.645 14 A CB -0.638 18.342 19.000 -0.034 0.000 0.807 14 A HN 0.451 nan 8.150 nan 0.000 0.453 15 R N -1.387 119.086 120.500 -0.045 0.000 2.127 15 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 15 R C 2.364 178.643 176.300 -0.034 0.000 1.134 15 R CA 1.592 57.665 56.100 -0.046 0.000 0.975 15 R CB -0.192 30.079 30.300 -0.048 0.000 0.865 15 R HN 0.396 nan 8.270 nan 0.000 0.447 16 R N 0.940 121.422 120.500 -0.029 0.000 2.075 16 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 16 R C 1.875 178.163 176.300 -0.020 0.000 1.114 16 R CA 1.195 57.282 56.100 -0.023 0.000 0.972 16 R CB -0.151 30.137 30.300 -0.020 0.000 0.869 16 R HN -0.163 nan 8.270 nan 0.000 0.437 17 K N 0.144 120.532 120.400 -0.020 0.000 2.442 17 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 17 K C 1.239 177.828 176.600 -0.019 0.000 1.044 17 K CA 0.781 57.058 56.287 -0.017 0.000 0.941 17 K CB -0.006 32.484 32.500 -0.015 0.000 0.759 17 K HN 0.131 nan 8.250 nan 0.000 0.472 18 L N 0.096 121.304 121.223 -0.024 0.000 2.253 18 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 18 L C 2.427 179.283 176.870 -0.024 0.000 1.078 18 L CA 1.180 56.003 54.840 -0.028 0.000 0.805 18 L CB -0.447 41.589 42.059 -0.038 0.000 0.963 18 L HN 0.148 nan 8.230 nan 0.000 0.459 19 Q N -0.223 119.564 119.800 -0.022 0.000 2.033 19 Q HA -0.196 4.144 4.340 -0.000 0.000 0.196 19 Q C 1.997 177.989 176.000 -0.014 0.000 0.970 19 Q CA 1.386 57.178 55.803 -0.018 0.000 0.828 19 Q CB -0.069 28.659 28.738 -0.017 0.000 0.895 19 Q HN 0.434 nan 8.270 nan 0.000 0.440 20 E N 0.774 120.965 120.200 -0.014 0.000 2.160 20 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 20 E C 1.796 178.390 176.600 -0.010 0.000 0.991 20 E CA 1.015 57.408 56.400 -0.011 0.000 0.810 20 E CB -0.245 29.449 29.700 -0.010 0.000 0.742 20 E HN 0.417 nan 8.360 nan 0.000 0.466 21 L N 0.283 121.499 121.223 -0.011 0.000 2.492 21 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 21 L C 1.177 178.041 176.870 -0.010 0.000 1.132 21 L CA 0.858 55.692 54.840 -0.010 0.000 0.850 21 L CB -0.124 41.929 42.059 -0.010 0.000 0.966 21 L HN 0.362 nan 8.230 nan 0.000 0.454 22 G N 0.513 109.306 108.800 -0.012 0.000 2.371 22 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.299 22 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.299 22 G C 0.108 175.001 174.900 -0.013 0.000 1.014 22 G CA 0.325 45.418 45.100 -0.011 0.000 1.097 22 G HN 0.609 nan 8.290 nan 0.000 0.512 23 A N 0.636 123.445 122.820 -0.018 0.000 2.330 23 A HA 0.884 5.204 4.320 -0.000 0.000 0.313 23 A C 0.629 178.196 177.584 -0.029 0.000 1.124 23 A CA 0.347 52.371 52.037 -0.022 0.000 0.774 23 A CB 0.889 19.875 19.000 -0.024 0.000 1.198 23 A HN 1.840 nan 8.150 nan 0.000 0.465 24 T N 0.914 115.452 114.554 -0.028 0.000 2.738 24 T HA 0.307 4.657 4.350 -0.000 0.000 0.277 24 T C 0.297 174.967 174.700 -0.051 0.000 0.981 24 T CA -0.057 62.024 62.100 -0.031 0.000 1.211 24 T CB -0.502 68.352 68.868 -0.023 0.000 0.932 24 T HN 0.841 nan 8.240 nan 0.000 0.522 25 R N 2.548 123.020 120.500 -0.046 0.000 2.720 25 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 25 R C -0.704 175.579 176.300 -0.027 0.000 0.991 25 R CA -1.338 54.726 56.100 -0.060 0.000 1.010 25 R CB 0.839 31.105 30.300 -0.057 0.000 1.141 25 R HN 0.506 nan 8.270 nan 0.000 0.494 26 L N 2.939 124.162 121.223 -0.001 0.000 2.353 26 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 26 L C -0.961 176.005 176.870 0.159 0.000 1.085 26 L CA -0.638 54.267 54.840 0.108 0.000 0.938 26 L CB 1.015 43.174 42.059 0.167 0.000 1.312 26 L HN 0.522 nan 8.230 nan 0.000 0.429 27 V N 4.066 124.026 119.914 0.077 0.000 2.788 27 V HA 0.136 4.256 4.120 -0.000 0.000 0.307 27 V C 0.430 176.616 176.094 0.154 0.000 1.069 27 V CA 0.137 62.468 62.300 0.051 0.000 1.173 27 V CB 1.152 33.008 31.823 0.055 0.000 0.925 27 V HN 0.540 nan 8.190 nan 0.000 0.492 28 V N 4.176 124.168 119.914 0.131 0.000 2.914 28 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 28 V C -0.881 175.410 176.094 0.327 0.000 1.084 28 V CA -0.459 62.006 62.300 0.274 0.000 0.963 28 V CB 2.087 34.130 31.823 0.367 0.000 1.025 28 V HN 1.021 nan 8.190 nan 0.000 0.432 29 H N 5.698 124.909 119.070 0.235 0.000 2.954 29 H HA 0.549 5.105 4.556 0.000 0.000 0.361 29 H C -1.477 173.895 175.328 0.073 0.000 1.122 29 H CA -0.682 55.514 56.048 0.247 0.000 1.217 29 H CB 2.209 32.055 29.762 0.139 0.000 1.776 29 H HN 0.757 nan 8.280 nan 0.000 0.533 30 R N 2.181 122.494 120.500 -0.313 0.000 2.892 30 R HA 0.527 4.867 4.340 -0.000 0.000 0.265 30 R C -1.243 174.903 176.300 -0.256 0.000 1.025 30 R CA -0.391 55.464 56.100 -0.408 0.000 0.982 30 R CB 2.227 31.947 30.300 -0.967 0.000 1.185 30 R HN 0.809 nan 8.270 nan 0.000 0.484 31 T N 1.187 115.654 114.554 -0.146 0.000 2.907 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.344 31 T C -2.418 172.247 174.700 -0.059 0.000 1.675 31 T CA -0.996 61.072 62.100 -0.054 0.000 1.076 31 T CB 1.499 70.370 68.868 0.005 0.000 1.483 31 T HN 0.347 nan 8.240 nan 0.000 0.487 32 P HA -0.053 nan 4.420 nan 0.000 0.218 32 P C 0.944 178.205 177.300 -0.065 0.000 1.154 32 P CA 1.245 64.329 63.100 -0.025 0.000 0.872 32 P CB 0.164 31.865 31.700 0.002 0.000 0.790 33 R N -3.185 117.232 120.500 -0.139 0.000 2.397 33 R HA 0.216 4.556 4.340 -0.000 0.000 0.241 33 R C 0.303 176.257 176.300 -0.576 0.000 0.914 33 R CA 0.214 56.108 56.100 -0.344 0.000 1.071 33 R CB 0.086 30.174 30.300 -0.353 0.000 1.116 33 R HN 0.322 nan 8.270 nan 0.000 0.524 34 H N -1.496 117.528 119.070 -0.076 0.000 2.933 34 H HA 0.437 4.993 4.556 0.000 0.000 0.310 34 H C -1.081 174.230 175.328 -0.028 0.000 1.351 34 H CA -0.843 55.197 56.048 -0.013 0.000 1.137 34 H CB 1.556 31.398 29.762 0.133 0.000 1.853 34 H HN -0.258 nan 8.280 nan 0.000 0.539 35 I N 2.243 122.981 120.570 0.281 0.000 2.622 35 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 35 I C -0.838 175.533 176.117 0.423 0.000 1.202 35 I CA -0.280 61.139 61.300 0.199 0.000 1.075 35 I CB 0.638 38.696 38.000 0.097 0.000 1.274 35 I HN 0.482 nan 8.210 nan 0.000 0.450 36 Y N 3.845 124.228 120.300 0.138 0.000 2.432 36 Y HA 0.814 5.364 4.550 0.000 0.000 0.322 36 Y C 0.682 176.659 175.900 0.128 0.000 1.246 36 Y CA -1.202 56.954 58.100 0.094 0.000 1.268 36 Y CB 2.371 40.869 38.460 0.062 0.000 1.276 36 Y HN 0.634 nan 8.280 nan 0.000 0.499 37 A N 2.168 125.139 122.820 0.251 0.000 2.540 37 A HA 0.549 4.869 4.320 -0.000 0.000 0.297 37 A C -1.701 175.960 177.584 0.130 0.000 1.056 37 A CA -0.783 51.376 52.037 0.203 0.000 0.700 37 A CB 1.875 20.982 19.000 0.179 0.000 1.280 37 A HN 0.718 nan 8.150 nan 0.000 0.398 38 Q N 0.759 120.637 119.800 0.130 0.000 2.403 38 Q HA 0.568 4.908 4.340 -0.000 0.000 0.267 38 Q C -1.883 174.161 176.000 0.073 0.000 0.991 38 Q CA -0.921 54.929 55.803 0.078 0.000 0.906 38 Q CB 1.726 30.498 28.738 0.056 0.000 1.422 38 Q HN 0.497 nan 8.270 nan 0.000 0.400 39 V N 4.369 124.313 119.914 0.050 0.000 2.320 39 V HA 0.342 4.462 4.120 -0.000 0.000 0.265 39 V C 0.027 176.132 176.094 0.018 0.000 1.048 39 V CA -0.241 62.080 62.300 0.035 0.000 0.865 39 V CB 0.264 32.103 31.823 0.027 0.000 1.043 39 V HN 0.645 nan 8.190 nan 0.000 0.474 40 I N 3.733 124.311 120.570 0.014 0.000 2.499 40 I HA 0.562 4.732 4.170 -0.000 0.000 0.296 40 I C 1.040 177.155 176.117 -0.002 0.000 0.992 40 I CA -0.349 60.954 61.300 0.005 0.000 1.297 40 I CB 1.328 39.331 38.000 0.005 0.000 1.410 40 I HN 0.601 nan 8.210 nan 0.000 0.507 41 A N 6.680 129.498 122.820 -0.003 0.000 2.455 41 A HA 0.195 4.515 4.320 -0.000 0.000 0.244 41 A C -1.599 175.980 177.584 -0.009 0.000 1.099 41 A CA -0.675 51.358 52.037 -0.006 0.000 0.786 41 A CB -0.550 18.447 19.000 -0.005 0.000 1.051 41 A HN 0.607 nan 8.150 nan 0.000 0.508 42 P HA -0.197 nan 4.420 nan 0.000 0.216 42 P C 0.751 178.044 177.300 -0.011 0.000 1.153 42 P CA 1.924 65.017 63.100 -0.012 0.000 0.858 42 P CB -0.226 31.467 31.700 -0.011 0.000 0.789 43 N N -1.145 117.550 118.700 -0.009 0.000 2.609 43 N HA -0.002 4.738 4.740 -0.000 0.000 0.190 43 N C 1.257 176.762 175.510 -0.008 0.000 1.157 43 N CA 1.085 54.130 53.050 -0.008 0.000 0.918 43 N CB -1.515 36.968 38.487 -0.006 0.000 0.978 43 N HN 0.149 nan 8.380 nan 0.000 0.448 44 G N -1.304 107.490 108.800 -0.008 0.000 2.212 44 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 44 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 44 G C 0.936 175.833 174.900 -0.005 0.000 1.002 44 G CA 0.908 46.004 45.100 -0.007 0.000 0.729 44 G HN 0.537 nan 8.290 nan 0.000 0.517 45 S N -0.128 115.569 115.700 -0.005 0.000 2.433 45 S HA 0.217 4.687 4.470 -0.000 0.000 0.216 45 S C 1.121 175.720 174.600 -0.003 0.000 1.031 45 S CA 1.088 59.286 58.200 -0.004 0.000 0.931 45 S CB 0.005 63.202 63.200 -0.004 0.000 0.875 45 S HN 0.825 nan 8.310 nan 0.000 0.553 46 E N 1.465 121.663 120.200 -0.003 0.000 2.231 46 E HA 0.556 4.906 4.350 -0.000 0.000 0.277 46 E C -0.472 176.127 176.600 -0.002 0.000 0.999 46 E CA -0.879 55.519 56.400 -0.003 0.000 0.827 46 E CB 1.540 31.238 29.700 -0.004 0.000 1.101 46 E HN 0.147 nan 8.360 nan 0.000 0.393 47 V N 2.904 122.818 119.914 -0.001 0.000 3.556 47 V HA 0.205 4.325 4.120 -0.000 0.000 0.292 47 V C 0.928 177.022 176.094 0.000 0.000 1.030 47 V CA -0.511 61.790 62.300 0.002 0.000 1.009 47 V CB 0.554 32.379 31.823 0.002 0.000 1.242 47 V HN 0.805 nan 8.190 nan 0.000 0.431 48 L N 0.112 121.337 121.223 0.003 0.000 2.678 48 L HA 0.349 4.689 4.340 -0.000 0.000 0.187 48 L C 0.077 176.949 176.870 0.003 0.000 1.073 48 L CA 0.292 55.134 54.840 0.003 0.000 0.883 48 L CB 0.600 42.662 42.059 0.005 0.000 1.501 48 L HN 0.588 nan 8.230 nan 0.000 0.488 49 V N -1.386 118.532 119.914 0.008 0.000 2.680 49 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 49 V C -0.602 175.497 176.094 0.008 0.000 1.052 49 V CA -0.658 61.647 62.300 0.008 0.000 0.908 49 V CB 1.465 33.297 31.823 0.016 0.000 1.001 49 V HN 0.140 nan 8.190 nan 0.000 0.431 50 A N 3.094 125.911 122.820 -0.005 0.000 2.380 50 A HA 1.096 5.416 4.320 -0.000 0.000 0.315 50 A C -0.077 177.494 177.584 -0.022 0.000 1.101 50 A CA -0.333 51.694 52.037 -0.016 0.000 0.771 50 A CB 1.837 20.812 19.000 -0.041 0.000 1.287 50 A HN 2.706 nan 8.150 nan 0.000 0.436 51 A N 0.872 123.676 122.820 -0.027 0.000 2.562 51 A HA 0.711 5.031 4.320 -0.000 0.000 0.305 51 A C -0.592 176.973 177.584 -0.032 0.000 1.059 51 A CA 0.252 52.272 52.037 -0.029 0.000 0.835 51 A CB 0.321 19.322 19.000 0.002 0.000 1.299 51 A HN 2.464 nan 8.150 nan 0.000 0.392 52 S N -0.141 115.512 115.700 -0.078 0.000 2.587 52 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 52 S C 0.530 175.077 174.600 -0.087 0.000 1.154 52 S CA 0.094 58.250 58.200 -0.075 0.000 0.824 52 S CB 0.827 63.864 63.200 -0.272 0.000 1.118 52 S HN 1.955 nan 8.310 nan 0.000 0.462 53 T N -1.954 112.601 114.554 0.002 0.000 3.219 53 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 53 T C 1.153 175.787 174.700 -0.110 0.000 1.178 53 T CA 1.025 63.141 62.100 0.026 0.000 1.057 53 T CB -0.358 68.637 68.868 0.212 0.000 0.919 53 T HN 0.741 nan 8.240 nan 0.000 0.545 54 V N -0.066 119.672 119.914 -0.294 0.000 3.431 54 V HA 0.166 4.286 4.120 -0.000 0.000 0.253 54 V C 0.881 176.858 176.094 -0.195 0.000 1.184 54 V CA 0.063 62.155 62.300 -0.346 0.000 1.104 54 V CB 0.130 31.621 31.823 -0.554 0.000 0.799 54 V HN 0.435 nan 8.190 nan 0.000 0.462 55 E N 0.795 120.894 120.200 -0.169 0.000 2.425 55 E HA -0.024 4.326 4.350 -0.000 0.000 0.258 55 E C 0.518 177.080 176.600 -0.064 0.000 1.151 55 E CA 0.101 56.436 56.400 -0.109 0.000 0.958 55 E CB 0.961 30.608 29.700 -0.090 0.000 0.968 55 E HN 0.357 nan 8.360 nan 0.000 0.451 56 K N 1.047 121.420 120.400 -0.046 0.000 1.993 56 K HA -0.147 4.173 4.320 -0.000 0.000 0.222 56 K C 1.836 178.426 176.600 -0.016 0.000 1.021 56 K CA 1.407 57.679 56.287 -0.025 0.000 1.023 56 K CB -0.571 31.917 32.500 -0.020 0.000 0.799 56 K HN 0.498 nan 8.250 nan 0.000 0.444 57 A N 1.181 123.993 122.820 -0.013 0.000 1.865 57 A HA -0.354 3.966 4.320 -0.000 0.000 0.244 57 A C 2.163 179.745 177.584 -0.004 0.000 1.984 57 A CA 3.018 55.051 52.037 -0.007 0.000 0.785 57 A CB -1.713 17.282 19.000 -0.009 0.000 0.849 57 A HN 0.552 nan 8.150 nan 0.000 0.501 58 I N -0.624 119.941 120.570 -0.008 0.000 2.074 58 I HA -0.388 3.782 4.170 -0.000 0.000 0.238 58 I C 2.969 179.089 176.117 0.006 0.000 1.037 58 I CA 1.931 63.229 61.300 -0.003 0.000 1.301 58 I CB -0.765 37.229 38.000 -0.010 0.000 1.016 58 I HN 0.466 nan 8.210 nan 0.000 0.400 59 A N 0.361 123.184 122.820 0.005 0.000 1.948 59 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 59 A C 2.185 179.785 177.584 0.027 0.000 1.177 59 A CA 1.854 53.905 52.037 0.024 0.000 0.636 59 A CB -0.507 18.508 19.000 0.025 0.000 0.815 59 A HN 0.495 nan 8.150 nan 0.000 0.449 60 E N 0.689 120.899 120.200 0.017 0.000 1.998 60 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 60 E C 1.048 177.660 176.600 0.021 0.000 1.003 60 E CA 0.845 57.256 56.400 0.019 0.000 0.829 60 E CB -0.927 28.780 29.700 0.011 0.000 0.777 60 E HN 0.714 nan 8.360 nan 0.000 0.460 61 Q N 0.839 120.648 119.800 0.015 0.000 3.047 61 Q HA 0.106 4.446 4.340 -0.000 0.000 0.273 61 Q C -0.523 175.488 176.000 0.019 0.000 1.243 61 Q CA 0.157 55.969 55.803 0.015 0.000 0.929 61 Q CB -0.116 28.628 28.738 0.010 0.000 1.721 61 Q HN 0.029 nan 8.270 nan 0.000 0.471 62 L N 0.979 122.219 121.223 0.028 0.000 2.464 62 L HA 0.203 4.543 4.340 -0.000 0.000 0.266 62 L C 0.782 177.686 176.870 0.057 0.000 0.965 62 L CA -0.137 54.724 54.840 0.035 0.000 0.833 62 L CB 1.945 44.022 42.059 0.029 0.000 1.296 62 L HN 0.137 nan 8.230 nan 0.000 0.405 63 K N 3.640 124.080 120.400 0.067 0.000 1.985 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 63 K C -0.652 176.054 176.600 0.178 0.000 1.047 63 K CA 1.576 57.919 56.287 0.095 0.000 0.932 63 K CB 0.226 32.776 32.500 0.084 0.000 0.716 63 K HN 0.538 nan 8.250 nan 0.000 0.439 64 Y N -0.023 120.283 120.300 0.010 0.000 2.552 64 Y HA 0.178 4.728 4.550 -0.000 0.000 0.337 64 Y C -0.888 175.023 175.900 0.018 0.000 1.094 64 Y CA -1.056 57.050 58.100 0.009 0.000 1.028 64 Y CB 1.117 39.575 38.460 -0.004 0.000 1.321 64 Y HN 0.144 nan 8.280 nan 0.000 0.456 65 T N 0.237 114.338 114.554 -0.756 0.000 2.828 65 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 65 T C 1.052 175.377 174.700 -0.624 0.000 1.019 65 T CA 0.140 61.920 62.100 -0.533 0.000 1.031 65 T CB 0.751 69.389 68.868 -0.383 0.000 1.001 65 T HN 1.854 nan 8.240 nan 0.000 0.531 66 G N 1.158 109.806 108.800 -0.253 0.000 2.296 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 66 G C 0.374 175.228 174.900 -0.077 0.000 1.014 66 G CA 0.419 45.426 45.100 -0.155 0.000 0.812 66 G HN 1.072 nan 8.290 nan 0.000 0.508 67 N N 0.198 118.869 118.700 -0.048 0.000 2.758 67 N HA 0.146 4.886 4.740 -0.000 0.000 0.293 67 N C 1.478 176.994 175.510 0.010 0.000 1.273 67 N CA 0.511 53.594 53.050 0.054 0.000 1.022 67 N CB -0.339 38.222 38.487 0.125 0.000 1.334 67 N HN 0.583 nan 8.380 nan 0.000 0.519 68 K N -0.223 120.163 120.400 -0.022 0.000 11.017 68 K HA -0.276 4.044 4.320 -0.000 0.000 0.514 68 K C 0.554 177.130 176.600 -0.041 0.000 0.416 68 K CA 2.602 58.861 56.287 -0.047 0.000 1.853 68 K CB -1.213 31.256 32.500 -0.051 0.000 0.797 68 K HN 0.313 nan 8.250 nan 0.000 1.242 69 D N 0.640 121.023 120.400 -0.029 0.000 2.265 69 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 69 D C 1.709 178.001 176.300 -0.014 0.000 0.977 69 D CA 1.417 55.402 54.000 -0.024 0.000 0.871 69 D CB -0.303 40.489 40.800 -0.014 0.000 0.925 69 D HN 0.538 nan 8.370 nan 0.000 0.485 70 A N 0.943 123.758 122.820 -0.010 0.000 2.019 70 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 70 A C 2.310 179.890 177.584 -0.006 0.000 1.164 70 A CA 1.725 53.757 52.037 -0.008 0.000 0.644 70 A CB -0.283 18.701 19.000 -0.028 0.000 0.805 70 A HN 0.282 nan 8.150 nan 0.000 0.449 71 A N -0.454 122.358 122.820 -0.013 0.000 1.911 71 A HA 0.410 4.730 4.320 -0.000 0.000 0.212 71 A C 2.440 180.020 177.584 -0.006 0.000 1.189 71 A CA 1.297 53.333 52.037 -0.002 0.000 0.639 71 A CB -0.975 18.013 19.000 -0.020 0.000 0.839 71 A HN 0.985 nan 8.150 nan 0.000 0.449 72 A N 0.282 123.087 122.820 -0.025 0.000 1.986 72 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 72 A C 2.413 179.987 177.584 -0.017 0.000 1.171 72 A CA 2.254 54.272 52.037 -0.032 0.000 0.640 72 A CB -0.914 18.060 19.000 -0.043 0.000 0.811 72 A HN 1.039 nan 8.150 nan 0.000 0.451 73 A N -0.677 122.138 122.820 -0.008 0.000 1.877 73 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 73 A C 2.196 179.783 177.584 0.005 0.000 1.186 73 A CA 1.755 53.791 52.037 -0.002 0.000 0.620 73 A CB -0.911 18.090 19.000 0.001 0.000 0.822 73 A HN 0.444 nan 8.150 nan 0.000 0.443 74 V N -0.043 119.880 119.914 0.015 0.000 2.490 74 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 74 V C 2.721 178.834 176.094 0.032 0.000 1.061 74 V CA 1.798 64.115 62.300 0.028 0.000 1.064 74 V CB -1.351 30.505 31.823 0.054 0.000 0.670 74 V HN 0.620 nan 8.190 nan 0.000 0.461 75 G N -0.581 108.232 108.800 0.022 0.000 2.414 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 75 G C 1.552 176.461 174.900 0.014 0.000 1.188 75 G CA 0.700 45.811 45.100 0.018 0.000 0.783 75 G HN 0.466 nan 8.290 nan 0.000 0.537 76 K N 0.730 121.130 120.400 -0.000 0.000 2.574 76 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 76 K C 2.283 178.887 176.600 0.008 0.000 1.035 76 K CA 0.570 56.856 56.287 -0.001 0.000 0.982 76 K CB -0.089 32.405 32.500 -0.010 0.000 0.795 76 K HN 0.285 nan 8.250 nan 0.000 0.491 77 A N 0.224 123.051 122.820 0.013 0.000 1.865 77 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 77 A C 1.977 179.572 177.584 0.019 0.000 1.315 77 A CA 1.060 53.104 52.037 0.012 0.000 0.605 77 A CB -0.817 18.188 19.000 0.009 0.000 0.984 77 A HN 0.105 nan 8.150 nan 0.000 0.470 78 V N -0.353 119.578 119.914 0.029 0.000 2.527 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.255 78 V C 2.629 178.749 176.094 0.044 0.000 1.081 78 V CA 1.862 64.184 62.300 0.037 0.000 1.092 78 V CB -2.225 29.632 31.823 0.055 0.000 0.673 78 V HN 0.609 nan 8.190 nan 0.000 0.470 79 A N 2.242 125.090 122.820 0.048 0.000 1.844 79 A HA -0.286 4.034 4.320 -0.000 0.000 0.214 79 A C 2.265 179.873 177.584 0.040 0.000 1.217 79 A CA 2.287 54.357 52.037 0.055 0.000 0.644 79 A CB -0.907 18.118 19.000 0.042 0.000 0.850 79 A HN 0.747 nan 8.150 nan 0.000 0.456 80 E N -0.456 119.759 120.200 0.026 0.000 2.267 80 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 80 E C 1.952 178.562 176.600 0.017 0.000 0.998 80 E CA 1.375 57.786 56.400 0.019 0.000 0.830 80 E CB -0.339 29.368 29.700 0.011 0.000 0.751 80 E HN 0.545 nan 8.360 nan 0.000 0.491 81 R N 1.081 121.592 120.500 0.018 0.000 2.148 81 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 81 R C 2.105 178.415 176.300 0.016 0.000 1.103 81 R CA 1.365 57.472 56.100 0.013 0.000 0.983 81 R CB -0.194 30.113 30.300 0.012 0.000 0.874 81 R HN 0.283 nan 8.270 nan 0.000 0.451 82 A N -0.369 122.465 122.820 0.024 0.000 1.887 82 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 82 A C 1.748 179.346 177.584 0.024 0.000 1.198 82 A CA 0.386 52.439 52.037 0.025 0.000 0.628 82 A CB -0.326 18.696 19.000 0.036 0.000 0.847 82 A HN 0.211 nan 8.150 nan 0.000 0.449 83 L N 0.436 121.675 121.223 0.027 0.000 2.089 83 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 83 L C 2.362 179.242 176.870 0.017 0.000 1.079 83 L CA 2.316 57.170 54.840 0.024 0.000 0.758 83 L CB -0.819 41.254 42.059 0.024 0.000 0.891 83 L HN 0.600 nan 8.230 nan 0.000 0.433 84 E N -0.015 120.193 120.200 0.014 0.000 2.031 84 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 84 E C 1.950 178.555 176.600 0.009 0.000 0.994 84 E CA 1.278 57.683 56.400 0.009 0.000 0.800 84 E CB -0.061 29.644 29.700 0.007 0.000 0.752 84 E HN 0.141 nan 8.360 nan 0.000 0.447 85 K N -0.586 119.819 120.400 0.009 0.000 2.589 85 K HA -0.062 4.258 4.320 -0.000 0.000 0.195 85 K C 1.315 177.920 176.600 0.009 0.000 1.040 85 K CA 0.906 57.198 56.287 0.008 0.000 0.950 85 K CB -0.198 32.306 32.500 0.008 0.000 0.781 85 K HN 0.447 nan 8.250 nan 0.000 0.486 86 G N 0.985 109.792 108.800 0.012 0.000 2.253 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 86 G C 0.249 175.158 174.900 0.016 0.000 0.998 86 G CA -0.080 45.028 45.100 0.013 0.000 0.621 86 G HN 0.206 nan 8.290 nan 0.000 0.524 87 I N 1.762 122.341 120.570 0.016 0.000 2.505 87 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 87 I C 0.591 176.725 176.117 0.029 0.000 1.104 87 I CA 0.403 61.714 61.300 0.018 0.000 1.387 87 I CB 0.877 38.886 38.000 0.015 0.000 1.404 87 I HN 0.261 nan 8.210 nan 0.000 0.528 88 K N 5.532 125.951 120.400 0.032 0.000 2.522 88 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 88 K C -1.191 175.442 176.600 0.055 0.000 1.006 88 K CA -0.485 55.834 56.287 0.052 0.000 0.890 88 K CB 1.810 34.340 32.500 0.049 0.000 1.475 88 K HN 0.463 nan 8.250 nan 0.000 0.441 89 D N 0.760 121.216 120.400 0.093 0.000 4.044 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.242 89 D C -1.047 175.273 176.300 0.034 0.000 1.076 89 D CA 1.345 55.403 54.000 0.097 0.000 1.171 89 D CB -0.974 39.866 40.800 0.066 0.000 0.866 89 D HN 0.488 nan 8.370 nan 0.000 0.413 90 V N -0.236 119.660 119.914 -0.031 0.000 3.182 90 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 90 V C 0.494 176.343 176.094 -0.409 0.000 1.240 90 V CA -0.208 61.988 62.300 -0.174 0.000 1.063 90 V CB 1.911 33.629 31.823 -0.175 0.000 1.076 90 V HN 0.375 nan 8.190 nan 0.000 0.446 91 S N 0.460 115.974 115.700 -0.311 0.000 2.694 91 S HA 0.795 5.265 4.470 -0.000 0.000 0.278 91 S C -0.918 173.475 174.600 -0.345 0.000 1.152 91 S CA -0.200 57.831 58.200 -0.282 0.000 1.010 91 S CB 1.124 64.261 63.200 -0.104 0.000 1.104 91 S HN 1.060 nan 8.310 nan 0.000 0.547 92 F N 1.861 121.634 119.950 -0.295 0.000 2.579 92 F HA 0.364 4.891 4.527 -0.000 0.000 0.325 92 F C -1.253 174.542 175.800 -0.009 0.000 1.162 92 F CA -1.486 56.429 58.000 -0.143 0.000 0.946 92 F CB 1.263 40.310 39.000 0.078 0.000 1.211 92 F HN 0.468 nan 8.300 nan 0.000 0.447 93 D N 5.674 125.777 120.400 -0.495 0.000 2.479 93 D HA 0.158 4.798 4.640 -0.000 0.000 0.218 93 D C 1.202 177.071 176.300 -0.718 0.000 1.131 93 D CA -0.378 53.357 54.000 -0.442 0.000 0.916 93 D CB 0.576 41.248 40.800 -0.214 0.000 1.022 93 D HN 0.730 nan 8.370 nan 0.000 0.515 94 R N 1.622 121.699 120.500 -0.705 0.000 2.395 94 R HA -0.014 4.326 4.340 -0.000 0.000 0.203 94 R C 0.004 176.253 176.300 -0.086 0.000 1.076 94 R CA -0.064 55.777 56.100 -0.433 0.000 1.059 94 R CB -0.703 29.573 30.300 -0.040 0.000 0.860 94 R HN 0.178 nan 8.270 nan 0.000 0.476 95 S N 0.810 116.416 115.700 -0.156 0.000 3.339 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.320 95 S C 1.150 175.585 174.600 -0.275 0.000 0.870 95 S CA 0.709 58.825 58.200 -0.140 0.000 1.365 95 S CB -1.420 61.742 63.200 -0.064 0.000 1.157 95 S HN 0.915 nan 8.310 nan 0.000 0.516 96 G N 0.527 109.193 108.800 -0.223 0.000 2.280 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.282 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.282 96 G C -0.023 174.694 174.900 -0.305 0.000 1.000 96 G CA 0.931 45.869 45.100 -0.269 0.000 0.751 96 G HN 0.621 nan 8.290 nan 0.000 0.515 97 F N -0.916 119.015 119.950 -0.031 0.000 2.497 97 F HA 0.606 5.133 4.527 -0.000 0.000 0.331 97 F C 0.543 176.375 175.800 0.053 0.000 1.060 97 F CA -1.508 56.492 58.000 0.000 0.000 0.989 97 F CB 1.379 40.379 39.000 -0.000 0.000 1.245 97 F HN -0.100 nan 8.300 nan 0.000 0.486 98 Q N 1.932 121.932 119.800 0.333 0.000 2.360 98 Q HA 0.071 4.411 4.340 -0.000 0.000 0.254 98 Q C -1.204 174.970 176.000 0.290 0.000 0.975 98 Q CA -0.704 55.245 55.803 0.243 0.000 0.912 98 Q CB 0.490 29.320 28.738 0.153 0.000 1.212 98 Q HN 0.662 nan 8.270 nan 0.000 0.452 99 Y N 6.294 126.715 120.300 0.201 0.000 2.828 99 Y HA -0.127 4.423 4.550 -0.000 0.000 0.364 99 Y C 0.606 176.642 175.900 0.228 0.000 1.277 99 Y CA 1.500 59.733 58.100 0.222 0.000 1.713 99 Y CB -0.169 38.426 38.460 0.225 0.000 1.278 99 Y HN 0.756 nan 8.280 nan 0.000 0.502 100 H N 1.908 120.849 119.070 -0.215 0.000 1.794 100 H HA 0.053 4.609 4.556 0.000 0.000 0.120 100 H C 1.046 176.261 175.328 -0.188 0.000 1.113 100 H CA 0.717 56.644 56.048 -0.201 0.000 0.601 100 H CB -0.321 29.418 29.762 -0.037 0.000 0.402 100 H HN 0.674 nan 8.280 nan 0.000 0.237 101 G N 1.777 110.443 108.800 -0.222 0.000 3.048 101 G HA2 0.080 4.040 3.960 -0.000 0.000 0.151 101 G HA3 0.080 4.040 3.960 -0.000 0.000 0.151 101 G C 1.085 175.837 174.900 -0.247 0.000 1.803 101 G CA 0.172 45.094 45.100 -0.297 0.000 1.047 101 G HN 0.313 nan 8.290 nan 0.000 0.513 102 R N -0.517 119.884 120.500 -0.165 0.000 2.241 102 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 102 R C 2.467 178.695 176.300 -0.120 0.000 1.101 102 R CA 0.793 56.810 56.100 -0.138 0.000 0.995 102 R CB -0.467 29.762 30.300 -0.117 0.000 0.870 102 R HN 0.266 nan 8.270 nan 0.000 0.463 103 V N 0.890 120.737 119.914 -0.112 0.000 2.379 103 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 103 V C 2.522 178.563 176.094 -0.088 0.000 1.044 103 V CA 1.784 64.092 62.300 0.013 0.000 1.036 103 V CB -0.655 31.239 31.823 0.117 0.000 0.664 103 V HN 0.318 nan 8.190 nan 0.000 0.453 104 Q N 0.708 120.300 119.800 -0.347 0.000 2.096 104 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 104 Q C 1.331 177.121 176.000 -0.351 0.000 0.982 104 Q CA 1.487 56.867 55.803 -0.704 0.000 0.850 104 Q CB -0.200 28.095 28.738 -0.738 0.000 0.901 104 Q HN 0.689 nan 8.270 nan 0.000 0.422 105 A N -0.340 122.335 122.820 -0.242 0.000 2.327 105 A HA 0.343 4.663 4.320 -0.000 0.000 0.255 105 A C 0.983 178.493 177.584 -0.124 0.000 1.099 105 A CA 0.203 52.144 52.037 -0.160 0.000 0.801 105 A CB 0.218 19.140 19.000 -0.131 0.000 1.062 105 A HN 1.021 nan 8.150 nan 0.000 0.496 106 L N -1.665 119.500 121.223 -0.097 0.000 3.417 106 L HA -0.310 4.030 4.340 -0.000 0.000 0.368 106 L C 1.580 178.374 176.870 -0.128 0.000 0.810 106 L CA 3.564 58.359 54.840 -0.074 0.000 3.108 106 L CB -2.136 39.906 42.059 -0.027 0.000 0.687 106 L HN 1.622 nan 8.230 nan 0.000 0.756 107 A N 1.195 123.890 122.820 -0.207 0.000 1.836 107 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 107 A C 1.778 179.195 177.584 -0.280 0.000 1.243 107 A CA 2.250 54.077 52.037 -0.350 0.000 0.620 107 A CB -1.415 17.391 19.000 -0.323 0.000 0.889 107 A HN 0.931 nan 8.150 nan 0.000 0.463 108 D N 0.474 120.760 120.400 -0.191 0.000 2.271 108 D HA -0.063 4.577 4.640 -0.000 0.000 0.207 108 D C 1.611 177.799 176.300 -0.187 0.000 0.983 108 D CA 1.629 55.508 54.000 -0.202 0.000 0.878 108 D CB -0.657 40.096 40.800 -0.079 0.000 0.920 108 D HN 0.425 nan 8.370 nan 0.000 0.479 109 A N 1.037 123.768 122.820 -0.149 0.000 1.855 109 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 109 A C 2.467 179.989 177.584 -0.103 0.000 1.191 109 A CA 2.293 54.265 52.037 -0.108 0.000 0.613 109 A CB -1.029 17.920 19.000 -0.084 0.000 0.829 109 A HN 0.364 nan 8.150 nan 0.000 0.442 110 A N -0.332 122.426 122.820 -0.104 0.000 1.968 110 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 110 A C 2.204 179.728 177.584 -0.101 0.000 1.169 110 A CA 1.248 53.256 52.037 -0.050 0.000 0.638 110 A CB -0.426 18.592 19.000 0.031 0.000 0.812 110 A HN 0.549 nan 8.150 nan 0.000 0.446 111 R N -0.429 119.886 120.500 -0.309 0.000 2.081 111 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 111 R C 2.166 178.328 176.300 -0.231 0.000 1.131 111 R CA 1.384 57.189 56.100 -0.493 0.000 0.960 111 R CB -0.257 29.552 30.300 -0.818 0.000 0.856 111 R HN 0.636 nan 8.270 nan 0.000 0.436 112 E N 1.179 121.276 120.200 -0.173 0.000 2.230 112 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 112 E C 1.707 178.267 176.600 -0.066 0.000 0.987 112 E CA 0.891 57.228 56.400 -0.104 0.000 0.841 112 E CB 0.138 29.784 29.700 -0.090 0.000 0.783 112 E HN 0.268 nan 8.360 nan 0.000 0.481 113 A N 0.180 122.964 122.820 -0.060 0.000 2.015 113 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 113 A C 1.890 179.467 177.584 -0.013 0.000 1.163 113 A CA 1.959 53.978 52.037 -0.030 0.000 0.646 113 A CB -0.197 18.790 19.000 -0.022 0.000 0.806 113 A HN 0.482 nan 8.150 nan 0.000 0.448 114 G N -2.404 106.390 108.800 -0.009 0.000 4.316 114 G HA2 0.144 4.104 3.960 -0.000 0.000 0.196 114 G HA3 0.144 4.104 3.960 -0.000 0.000 0.196 114 G C -0.071 174.853 174.900 0.040 0.000 1.059 114 G CA -0.119 44.989 45.100 0.014 0.000 0.917 114 G HN 0.125 nan 8.290 nan 0.000 0.309 115 L N 1.553 122.828 121.223 0.087 0.000 2.605 115 L HA 0.145 4.485 4.340 -0.000 0.000 0.296 115 L C 0.462 177.438 176.870 0.178 0.000 1.255 115 L CA 0.889 55.847 54.840 0.197 0.000 0.879 115 L CB 0.558 42.876 42.059 0.431 0.000 1.124 115 L HN 0.383 nan 8.230 nan 0.000 0.507 116 Q N 4.060 123.999 119.800 0.233 0.000 2.571 116 Q HA 0.474 4.814 4.340 -0.000 0.000 0.222 116 Q C -0.776 175.414 176.000 0.317 0.000 1.167 116 Q CA 0.080 55.988 55.803 0.175 0.000 0.966 116 Q CB 0.207 29.014 28.738 0.114 0.000 1.274 116 Q HN 0.397 nan 8.270 nan 0.000 0.552 117 F N 0.000 119.952 119.950 0.003 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.004 58.000 0.006 0.000 1.383 117 F CB 0.000 39.014 39.000 0.023 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574