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 1xsd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKQVEISMA EWDVMNIIWD KKSVSANEIV VEIQKYKEVS DKTIRTLITR DATA SEQUENCE LYKKEIIKRY KSENIYFYSS NIKEDDIKMK TAKTFLNKLY GGDMKSLVLN DATA SEQUENCE FAKNEELNNK EIEELRDILN DISKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.004 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 N N 0.044 118.748 118.700 0.006 0.000 3.418 3 N HA 0.696 5.434 4.740 -0.004 0.000 0.316 3 N C -0.935 174.579 175.510 0.007 0.000 1.601 3 N CA -0.722 52.330 53.050 0.004 0.000 0.805 3 N CB 1.649 40.137 38.487 0.002 0.000 1.873 3 N HN 0.557 nan 8.380 nan 0.000 0.615 4 K N -0.422 119.981 120.400 0.006 0.000 1.761 4 K HA 0.306 4.623 4.320 -0.004 0.000 0.275 4 K C -0.885 175.724 176.600 0.014 0.000 0.950 4 K CA -0.645 55.648 56.287 0.011 0.000 0.951 4 K CB 0.036 32.541 32.500 0.008 0.000 2.864 4 K HN 0.624 nan 8.250 nan 0.000 1.032 5 Q N 1.729 121.538 119.800 0.016 0.000 2.687 5 Q HA -0.012 4.326 4.340 -0.004 0.000 0.341 5 Q C -0.626 175.384 176.000 0.016 0.000 1.074 5 Q CA 0.008 55.824 55.803 0.022 0.000 1.115 5 Q CB -0.166 28.584 28.738 0.021 0.000 0.996 5 Q HN 0.090 nan 8.270 nan 0.000 0.397 6 V N 3.609 123.539 119.914 0.025 0.000 2.432 6 V HA 0.183 4.300 4.120 -0.004 0.000 0.275 6 V C -0.002 176.096 176.094 0.006 0.000 1.043 6 V CA -0.271 62.037 62.300 0.014 0.000 0.925 6 V CB 1.352 33.195 31.823 0.033 0.000 0.985 6 V HN 0.785 nan 8.190 nan 0.000 0.466 7 E N 5.117 125.298 120.200 -0.032 0.000 2.212 7 E HA 0.607 4.955 4.350 -0.004 0.000 0.268 7 E C -0.920 175.590 176.600 -0.150 0.000 0.902 7 E CA -0.481 55.888 56.400 -0.052 0.000 0.779 7 E CB 2.592 32.270 29.700 -0.036 0.000 1.172 7 E HN 0.506 nan 8.360 nan 0.000 0.409 8 I N 2.027 122.477 120.570 -0.199 0.000 2.576 8 I HA 0.055 4.223 4.170 -0.004 0.000 0.279 8 I C 0.337 176.291 176.117 -0.272 0.000 1.114 8 I CA -0.642 60.390 61.300 -0.446 0.000 1.076 8 I CB 1.465 38.823 38.000 -1.070 0.000 1.212 8 I HN 0.367 nan 8.210 nan 0.000 0.472 9 S N 4.410 120.023 115.700 -0.146 0.000 2.560 9 S HA -0.010 4.458 4.470 -0.004 0.000 0.276 9 S C 1.148 175.805 174.600 0.096 0.000 1.350 9 S CA -0.221 57.975 58.200 -0.006 0.000 1.024 9 S CB 0.916 64.104 63.200 -0.020 0.000 0.864 9 S HN 0.640 nan 8.310 nan 0.000 0.536 10 M N 2.442 122.170 119.600 0.214 0.000 2.149 10 M HA -0.022 4.455 4.480 -0.004 0.000 0.261 10 M C 2.122 178.602 176.300 0.300 0.000 1.064 10 M CA 2.075 57.581 55.300 0.344 0.000 1.102 10 M CB -1.563 31.157 32.600 0.200 0.000 1.369 10 M HN 0.961 nan 8.290 nan 0.000 0.408 11 A N -1.715 121.195 122.820 0.149 0.000 2.167 11 A HA -0.041 4.277 4.320 -0.004 0.000 0.214 11 A C 1.965 179.589 177.584 0.067 0.000 1.151 11 A CA 1.086 53.188 52.037 0.108 0.000 0.735 11 A CB -0.648 18.384 19.000 0.055 0.000 0.802 11 A HN 0.599 nan 8.150 nan 0.000 0.467 12 E N -1.229 118.970 120.200 -0.001 0.000 2.216 12 E HA -0.149 4.198 4.350 -0.004 0.000 0.192 12 E C 1.339 177.863 176.600 -0.128 0.000 0.988 12 E CA 0.675 56.999 56.400 -0.128 0.000 0.834 12 E CB -0.148 29.400 29.700 -0.253 0.000 0.772 12 E HN 0.843 nan 8.360 nan 0.000 0.479 13 W N 1.720 123.023 121.300 0.005 0.000 2.331 13 W HA -0.202 4.457 4.660 -0.003 0.000 0.291 13 W C 1.703 178.245 176.519 0.039 0.000 1.214 13 W CA 0.843 58.212 57.345 0.039 0.000 1.228 13 W CB -0.135 29.375 29.460 0.084 0.000 1.135 13 W HN 0.089 nan 8.180 nan 0.000 0.537 14 D N -0.240 120.307 120.400 0.245 0.000 2.178 14 D HA -0.148 4.490 4.640 -0.004 0.000 0.201 14 D C 2.209 178.572 176.300 0.106 0.000 0.980 14 D CA 1.395 55.522 54.000 0.212 0.000 0.842 14 D CB -0.694 40.243 40.800 0.228 0.000 0.948 14 D HN 0.096 nan 8.370 nan 0.000 0.472 15 V N 1.086 120.999 119.914 -0.003 0.000 2.302 15 V HA -0.183 3.935 4.120 -0.004 0.000 0.243 15 V C 2.474 178.472 176.094 -0.161 0.000 1.036 15 V CA 1.014 63.257 62.300 -0.095 0.000 1.020 15 V CB -0.255 31.470 31.823 -0.164 0.000 0.657 15 V HN 0.128 nan 8.190 nan 0.000 0.453 16 M N 0.324 119.759 119.600 -0.275 0.000 2.108 16 M HA -0.163 4.315 4.480 -0.004 0.000 0.261 16 M C 2.073 178.182 176.300 -0.318 0.000 1.066 16 M CA 1.580 56.521 55.300 -0.599 0.000 1.107 16 M CB -1.739 30.247 32.600 -1.024 0.000 1.356 16 M HN 0.382 nan 8.290 nan 0.000 0.406 17 N N 0.594 119.376 118.700 0.136 0.000 2.205 17 N HA -0.100 4.637 4.740 -0.004 0.000 0.186 17 N C 1.837 177.494 175.510 0.244 0.000 1.015 17 N CA 1.235 54.526 53.050 0.401 0.000 0.862 17 N CB -0.270 38.431 38.487 0.358 0.000 0.986 17 N HN 0.419 nan 8.380 nan 0.000 0.429 18 I N 0.750 121.391 120.570 0.117 0.000 2.286 18 I HA -0.157 4.011 4.170 -0.004 0.000 0.245 18 I C 2.044 178.200 176.117 0.066 0.000 1.104 18 I CA 0.617 61.974 61.300 0.095 0.000 1.397 18 I CB -0.055 37.981 38.000 0.060 0.000 1.072 18 I HN 0.021 nan 8.210 nan 0.000 0.417 19 I N -0.293 120.252 120.570 -0.041 0.000 2.226 19 I HA -0.304 3.864 4.170 -0.004 0.000 0.245 19 I C 2.268 178.425 176.117 0.066 0.000 1.100 19 I CA 1.357 62.624 61.300 -0.056 0.000 1.374 19 I CB -0.414 37.456 38.000 -0.217 0.000 1.057 19 I HN 0.397 nan 8.210 nan 0.000 0.413 20 W N 1.256 122.597 121.300 0.067 0.000 2.402 20 W HA -0.146 4.512 4.660 -0.002 0.000 0.286 20 W C 2.135 178.693 176.519 0.064 0.000 1.221 20 W CA 1.096 58.482 57.345 0.068 0.000 1.257 20 W CB -1.018 28.488 29.460 0.076 0.000 1.120 20 W HN 0.250 nan 8.180 nan 0.000 0.551 21 D N -0.667 119.912 120.400 0.299 0.000 2.194 21 D HA -0.080 4.558 4.640 -0.004 0.000 0.204 21 D C 1.593 177.981 176.300 0.146 0.000 0.964 21 D CA 1.142 55.258 54.000 0.194 0.000 0.846 21 D CB 0.077 40.975 40.800 0.164 0.000 0.962 21 D HN 0.020 nan 8.370 nan 0.000 0.490 22 K N 0.072 120.555 120.400 0.140 0.000 2.399 22 K HA 0.130 4.447 4.320 -0.004 0.000 0.204 22 K C 0.520 177.194 176.600 0.123 0.000 1.023 22 K CA -0.140 56.218 56.287 0.118 0.000 1.127 22 K CB 0.847 33.413 32.500 0.110 0.000 0.856 22 K HN -0.147 nan 8.250 nan 0.000 0.514 23 K N 0.035 120.519 120.400 0.140 0.000 8.476 23 K HA -0.235 4.083 4.320 -0.004 0.000 0.488 23 K C 0.410 177.091 176.600 0.134 0.000 0.381 23 K CA 2.101 58.471 56.287 0.139 0.000 1.931 23 K CB -1.310 31.259 32.500 0.114 0.000 0.770 23 K HN 0.338 nan 8.250 nan 0.000 0.953 24 S N 0.123 115.906 115.700 0.137 0.000 2.736 24 S HA 0.570 5.038 4.470 -0.004 0.000 0.285 24 S C -0.816 173.939 174.600 0.259 0.000 1.163 24 S CA -0.088 58.211 58.200 0.165 0.000 1.025 24 S CB 1.400 64.685 63.200 0.142 0.000 1.030 24 S HN 0.316 nan 8.310 nan 0.000 0.486 25 V N 1.963 122.051 119.914 0.289 0.000 3.114 25 V HA 0.913 5.030 4.120 -0.004 0.000 0.308 25 V C -0.045 176.110 176.094 0.103 0.000 1.168 25 V CA -0.872 61.597 62.300 0.281 0.000 1.015 25 V CB 1.390 33.291 31.823 0.130 0.000 1.050 25 V HN 0.970 nan 8.190 nan 0.000 0.433 26 S N 1.347 116.948 115.700 -0.166 0.000 2.578 26 S HA 0.741 5.208 4.470 -0.004 0.000 0.283 26 S C 1.266 175.786 174.600 -0.133 0.000 1.195 26 S CA 0.033 57.992 58.200 -0.402 0.000 1.050 26 S CB 1.562 64.317 63.200 -0.741 0.000 1.012 26 S HN 2.012 nan 8.310 nan 0.000 0.511 27 A N 2.953 125.732 122.820 -0.068 0.000 1.903 27 A HA -0.242 4.075 4.320 -0.004 0.000 0.219 27 A C 2.175 179.698 177.584 -0.102 0.000 1.191 27 A CA 2.110 54.084 52.037 -0.104 0.000 0.638 27 A CB -1.520 17.432 19.000 -0.080 0.000 0.823 27 A HN 0.995 nan 8.150 nan 0.000 0.451 28 N N -0.440 118.200 118.700 -0.100 0.000 2.094 28 N HA -0.215 4.522 4.740 -0.004 0.000 0.191 28 N C 1.736 177.207 175.510 -0.064 0.000 1.023 28 N CA 1.819 54.822 53.050 -0.079 0.000 0.857 28 N CB -0.168 38.273 38.487 -0.078 0.000 1.013 28 N HN 0.706 nan 8.380 nan 0.000 0.426 29 E N 0.556 120.719 120.200 -0.061 0.000 2.017 29 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 29 E C 2.249 178.832 176.600 -0.027 0.000 0.997 29 E CA 1.090 57.476 56.400 -0.023 0.000 0.804 29 E CB -0.167 29.537 29.700 0.007 0.000 0.757 29 E HN 0.400 nan 8.360 nan 0.000 0.448 30 I N 1.137 121.680 120.570 -0.045 0.000 2.145 30 I HA -0.317 3.851 4.170 -0.004 0.000 0.244 30 I C 2.442 178.517 176.117 -0.070 0.000 1.075 30 I CA 1.091 62.358 61.300 -0.056 0.000 1.332 30 I CB -0.367 37.572 38.000 -0.102 0.000 1.033 30 I HN -0.007 nan 8.210 nan 0.000 0.410 31 V N 0.038 119.903 119.914 -0.081 0.000 2.332 31 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 31 V C 2.360 178.403 176.094 -0.085 0.000 1.055 31 V CA 1.674 63.920 62.300 -0.088 0.000 1.038 31 V CB -0.642 31.132 31.823 -0.081 0.000 0.651 31 V HN 0.269 nan 8.190 nan 0.000 0.450 32 V N -0.388 119.490 119.914 -0.060 0.000 2.323 32 V HA -0.203 3.914 4.120 -0.004 0.000 0.244 32 V C 2.539 178.602 176.094 -0.051 0.000 1.041 32 V CA 1.953 64.224 62.300 -0.049 0.000 1.025 32 V CB -0.593 31.216 31.823 -0.025 0.000 0.656 32 V HN 0.496 nan 8.190 nan 0.000 0.451 33 E N 0.515 120.698 120.200 -0.030 0.000 2.049 33 E HA -0.218 4.130 4.350 -0.004 0.000 0.198 33 E C 1.976 178.543 176.600 -0.056 0.000 1.007 33 E CA 1.769 58.171 56.400 0.004 0.000 0.809 33 E CB -0.377 29.347 29.700 0.040 0.000 0.749 33 E HN 0.580 nan 8.360 nan 0.000 0.450 34 I N 0.309 120.782 120.570 -0.161 0.000 2.394 34 I HA -0.265 3.903 4.170 -0.004 0.000 0.251 34 I C 2.194 177.926 176.117 -0.642 0.000 1.136 34 I CA 1.006 62.018 61.300 -0.480 0.000 1.425 34 I CB -0.252 37.550 38.000 -0.331 0.000 1.079 34 I HN 0.200 nan 8.210 nan 0.000 0.425 35 Q N 0.699 120.312 119.800 -0.312 0.000 2.297 35 Q HA -0.148 4.190 4.340 -0.004 0.000 0.204 35 Q C 1.616 177.509 176.000 -0.178 0.000 0.962 35 Q CA 0.790 56.451 55.803 -0.237 0.000 0.879 35 Q CB -0.051 28.610 28.738 -0.128 0.000 0.947 35 Q HN 0.415 nan 8.270 nan 0.000 0.462 36 K N 0.360 120.689 120.400 -0.120 0.000 2.640 36 K HA -0.158 4.160 4.320 -0.004 0.000 0.193 36 K C 0.257 176.936 176.600 0.132 0.000 1.036 36 K CA 0.835 57.133 56.287 0.018 0.000 0.962 36 K CB 0.056 32.605 32.500 0.082 0.000 0.791 36 K HN 0.431 nan 8.250 nan 0.000 0.491 37 Y N -1.626 118.680 120.300 0.010 0.000 3.049 37 Y HA 0.221 4.769 4.550 -0.003 0.000 0.300 37 Y C -1.010 174.896 175.900 0.011 0.000 0.984 37 Y CA -1.181 56.926 58.100 0.012 0.000 1.254 37 Y CB -0.227 38.242 38.460 0.015 0.000 1.406 37 Y HN -0.125 nan 8.280 nan 0.000 0.585 38 K N -0.720 119.639 120.400 -0.068 0.000 2.639 38 K HA 0.292 4.610 4.320 -0.004 0.000 0.279 38 K C -1.499 175.050 176.600 -0.085 0.000 0.976 38 K CA -0.804 55.466 56.287 -0.028 0.000 0.861 38 K CB 1.130 33.655 32.500 0.041 0.000 1.436 38 K HN -0.104 nan 8.250 nan 0.000 0.400 39 E N 2.133 122.312 120.200 -0.034 0.000 1.944 39 E HA 0.186 4.534 4.350 -0.004 0.000 0.272 39 E C -0.225 176.347 176.600 -0.047 0.000 1.195 39 E CA -0.305 56.072 56.400 -0.039 0.000 0.926 39 E CB 0.662 30.353 29.700 -0.016 0.000 1.051 39 E HN 0.461 nan 8.360 nan 0.000 0.404 40 V N -0.432 119.438 119.914 -0.072 0.000 2.760 40 V HA 0.506 4.624 4.120 -0.004 0.000 0.309 40 V C 0.267 176.322 176.094 -0.065 0.000 1.077 40 V CA -1.290 60.969 62.300 -0.067 0.000 0.910 40 V CB 1.815 33.587 31.823 -0.085 0.000 1.008 40 V HN 0.462 nan 8.190 nan 0.000 0.424 41 S N 0.618 116.287 115.700 -0.051 0.000 2.580 41 S HA 0.191 4.659 4.470 -0.004 0.000 0.274 41 S C 0.797 175.364 174.600 -0.055 0.000 1.329 41 S CA 0.636 58.808 58.200 -0.047 0.000 1.036 41 S CB 1.170 64.348 63.200 -0.036 0.000 0.919 41 S HN 1.041 nan 8.310 nan 0.000 0.515 42 D N 2.007 122.375 120.400 -0.052 0.000 2.116 42 D HA -0.184 4.453 4.640 -0.004 0.000 0.193 42 D C 1.670 177.936 176.300 -0.057 0.000 0.998 42 D CA 1.536 55.502 54.000 -0.057 0.000 0.836 42 D CB 0.045 40.817 40.800 -0.047 0.000 0.951 42 D HN 0.468 nan 8.370 nan 0.000 0.449 43 K N -0.048 120.324 120.400 -0.046 0.000 2.032 43 K HA -0.098 4.220 4.320 -0.004 0.000 0.209 43 K C 2.357 178.927 176.600 -0.051 0.000 1.048 43 K CA 1.422 57.683 56.287 -0.044 0.000 0.927 43 K CB -1.163 31.317 32.500 -0.033 0.000 0.712 43 K HN 0.255 nan 8.250 nan 0.000 0.441 44 T N 2.281 116.806 114.554 -0.049 0.000 2.635 44 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 44 T C 2.063 176.724 174.700 -0.065 0.000 1.040 44 T CA 1.449 63.520 62.100 -0.050 0.000 1.156 44 T CB -0.271 68.571 68.868 -0.043 0.000 0.863 44 T HN 0.149 nan 8.240 nan 0.000 0.430 45 I N 0.367 120.891 120.570 -0.076 0.000 2.286 45 I HA -0.175 3.993 4.170 -0.004 0.000 0.248 45 I C 2.752 178.797 176.117 -0.119 0.000 1.115 45 I CA 1.302 62.544 61.300 -0.097 0.000 1.392 45 I CB -0.277 37.661 38.000 -0.104 0.000 1.065 45 I HN 0.152 nan 8.210 nan 0.000 0.418 46 R N -0.160 120.276 120.500 -0.107 0.000 2.148 46 R HA -0.091 4.246 4.340 -0.004 0.000 0.227 46 R C 2.243 178.475 176.300 -0.114 0.000 1.103 46 R CA 1.626 57.653 56.100 -0.122 0.000 0.983 46 R CB -0.345 29.902 30.300 -0.088 0.000 0.874 46 R HN 0.347 nan 8.270 nan 0.000 0.451 47 T N 1.536 116.038 114.554 -0.087 0.000 2.746 47 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 47 T C 1.858 176.503 174.700 -0.092 0.000 1.039 47 T CA 0.968 63.024 62.100 -0.073 0.000 1.142 47 T CB -0.124 68.711 68.868 -0.055 0.000 0.866 47 T HN 0.126 nan 8.240 nan 0.000 0.444 48 L N 0.303 121.463 121.223 -0.105 0.000 2.012 48 L HA -0.089 4.248 4.340 -0.004 0.000 0.210 48 L C 2.520 179.289 176.870 -0.168 0.000 1.073 48 L CA 1.344 56.110 54.840 -0.123 0.000 0.748 48 L CB -0.716 41.273 42.059 -0.118 0.000 0.891 48 L HN 0.258 nan 8.230 nan 0.000 0.431 49 I N -0.387 120.054 120.570 -0.216 0.000 2.091 49 I HA -0.330 3.837 4.170 -0.004 0.000 0.239 49 I C 2.596 178.565 176.117 -0.246 0.000 1.061 49 I CA 1.915 63.015 61.300 -0.334 0.000 1.317 49 I CB -0.667 37.059 38.000 -0.457 0.000 1.031 49 I HN 0.277 nan 8.210 nan 0.000 0.401 50 T N 0.333 114.794 114.554 -0.156 0.000 2.665 50 T HA -0.236 4.111 4.350 -0.004 0.000 0.268 50 T C 2.017 176.707 174.700 -0.018 0.000 1.035 50 T CA 1.536 63.614 62.100 -0.037 0.000 1.151 50 T CB -0.339 68.515 68.868 -0.023 0.000 0.862 50 T HN 0.282 nan 8.240 nan 0.000 0.438 51 R N 0.314 120.775 120.500 -0.065 0.000 2.091 51 R HA 0.009 4.346 4.340 -0.004 0.000 0.238 51 R C 2.498 178.750 176.300 -0.080 0.000 1.136 51 R CA 1.129 57.186 56.100 -0.071 0.000 0.959 51 R CB -0.540 29.713 30.300 -0.079 0.000 0.856 51 R HN 0.364 nan 8.270 nan 0.000 0.437 52 L N -0.882 120.279 121.223 -0.104 0.000 2.017 52 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 52 L C 2.387 179.240 176.870 -0.028 0.000 1.073 52 L CA 1.156 55.928 54.840 -0.113 0.000 0.745 52 L CB -0.578 41.370 42.059 -0.185 0.000 0.894 52 L HN 0.205 nan 8.230 nan 0.000 0.432 53 Y N 1.234 121.447 120.300 -0.145 0.000 2.207 53 Y HA -0.274 4.274 4.550 -0.004 0.000 0.287 53 Y C 2.392 178.256 175.900 -0.060 0.000 1.156 53 Y CA 1.475 59.529 58.100 -0.077 0.000 1.182 53 Y CB -0.250 38.182 38.460 -0.047 0.000 0.979 53 Y HN 0.057 nan 8.280 nan 0.000 0.521 54 K N -0.228 120.074 120.400 -0.164 0.000 2.228 54 K HA -0.072 4.245 4.320 -0.004 0.000 0.202 54 K C 1.747 178.243 176.600 -0.173 0.000 1.051 54 K CA 1.110 57.244 56.287 -0.255 0.000 0.960 54 K CB -0.019 32.384 32.500 -0.161 0.000 0.743 54 K HN 0.211 nan 8.250 nan 0.000 0.458 55 K N 0.811 121.142 120.400 -0.115 0.000 2.487 55 K HA 0.004 4.322 4.320 -0.004 0.000 0.192 55 K C -0.370 176.186 176.600 -0.073 0.000 1.027 55 K CA 0.282 56.516 56.287 -0.087 0.000 1.054 55 K CB 0.318 32.770 32.500 -0.081 0.000 0.824 55 K HN 0.101 nan 8.250 nan 0.000 0.510 56 E N -0.676 119.476 120.200 -0.080 0.000 2.868 56 E HA -0.230 4.118 4.350 -0.004 0.000 0.278 56 E C 0.215 176.816 176.600 0.003 0.000 1.009 56 E CA 0.204 56.583 56.400 -0.035 0.000 0.856 56 E CB -1.404 28.271 29.700 -0.041 0.000 1.428 56 E HN 0.228 nan 8.360 nan 0.000 0.423 57 I N 0.373 120.932 120.570 -0.018 0.000 3.578 57 I HA 0.086 4.254 4.170 -0.004 0.000 0.295 57 I C 1.102 177.206 176.117 -0.021 0.000 1.280 57 I CA 0.893 62.173 61.300 -0.034 0.000 1.347 57 I CB 0.187 38.122 38.000 -0.108 0.000 1.051 57 I HN 0.241 nan 8.210 nan 0.000 0.460 58 I N -3.699 116.895 120.570 0.040 0.000 2.994 58 I HA 0.600 4.768 4.170 -0.004 0.000 0.306 58 I C -0.911 175.330 176.117 0.206 0.000 1.195 58 I CA -1.006 60.342 61.300 0.079 0.000 1.001 58 I CB 2.086 40.102 38.000 0.027 0.000 1.244 58 I HN -0.376 nan 8.210 nan 0.000 0.437 59 K N 2.433 122.932 120.400 0.165 0.000 2.378 59 K HA 0.735 5.053 4.320 -0.004 0.000 0.244 59 K C -1.063 175.514 176.600 -0.040 0.000 1.039 59 K CA -0.802 55.582 56.287 0.162 0.000 0.863 59 K CB 2.457 35.045 32.500 0.147 0.000 1.326 59 K HN 0.924 nan 8.250 nan 0.000 0.460 60 R N -0.739 119.655 120.500 -0.177 0.000 2.781 60 R HA 0.641 4.979 4.340 -0.004 0.000 0.269 60 R C -1.259 174.957 176.300 -0.140 0.000 1.025 60 R CA -0.998 54.831 56.100 -0.452 0.000 0.914 60 R CB 1.176 30.790 30.300 -1.143 0.000 1.236 60 R HN 0.613 nan 8.270 nan 0.000 0.465 61 Y N -1.686 118.585 120.300 -0.047 0.000 2.597 61 Y HA 0.607 5.155 4.550 -0.004 0.000 0.340 61 Y C -1.362 174.609 175.900 0.117 0.000 1.097 61 Y CA -1.543 56.593 58.100 0.059 0.000 1.037 61 Y CB 1.527 40.004 38.460 0.028 0.000 1.305 61 Y HN 0.749 nan 8.280 nan 0.000 0.463 62 K N 1.092 121.657 120.400 0.276 0.000 2.143 62 K HA 0.532 4.850 4.320 -0.004 0.000 0.272 62 K C 0.329 177.087 176.600 0.264 0.000 1.001 62 K CA -0.015 56.290 56.287 0.029 0.000 0.915 62 K CB 1.707 34.066 32.500 -0.234 0.000 1.047 62 K HN 0.848 nan 8.250 nan 0.000 0.458 63 S N 2.941 118.801 115.700 0.268 0.000 2.860 63 S HA 0.081 4.549 4.470 -0.004 0.000 0.181 63 S C 0.821 175.499 174.600 0.131 0.000 0.763 63 S CA 0.210 58.575 58.200 0.275 0.000 0.829 63 S CB -0.194 63.222 63.200 0.359 0.000 0.793 63 S HN 0.735 nan 8.310 nan 0.000 0.614 64 E N 0.628 120.913 120.200 0.142 0.000 2.110 64 E HA 0.171 4.519 4.350 -0.004 0.000 0.220 64 E C 0.671 177.269 176.600 -0.004 0.000 0.893 64 E CA 0.304 56.738 56.400 0.058 0.000 1.027 64 E CB -0.063 29.678 29.700 0.068 0.000 1.017 64 E HN 0.373 nan 8.360 nan 0.000 0.522 65 N N -0.030 118.645 118.700 -0.043 0.000 2.170 65 N HA 0.191 4.929 4.740 -0.004 0.000 0.222 65 N C -0.713 174.661 175.510 -0.228 0.000 1.218 65 N CA -0.014 52.960 53.050 -0.126 0.000 0.889 65 N CB 0.729 39.157 38.487 -0.097 0.000 1.083 65 N HN 0.055 nan 8.380 nan 0.000 0.520 66 I N 0.946 121.422 120.570 -0.156 0.000 2.532 66 I HA 0.170 4.338 4.170 -0.004 0.000 0.292 66 I C -0.249 175.695 176.117 -0.288 0.000 1.014 66 I CA -0.656 60.513 61.300 -0.219 0.000 1.340 66 I CB 0.572 38.462 38.000 -0.183 0.000 1.422 66 I HN -0.088 nan 8.210 nan 0.000 0.528 67 Y N 4.273 124.391 120.300 -0.303 0.000 2.310 67 Y HA 0.430 4.978 4.550 -0.004 0.000 0.326 67 Y C -0.452 175.020 175.900 -0.714 0.000 1.151 67 Y CA -0.082 57.737 58.100 -0.468 0.000 1.195 67 Y CB 0.791 38.928 38.460 -0.539 0.000 1.210 67 Y HN 0.254 nan 8.280 nan 0.000 0.483 68 F N 2.555 122.199 119.950 -0.510 0.000 2.493 68 F HA 0.455 4.980 4.527 -0.004 0.000 0.329 68 F C -0.963 174.421 175.800 -0.694 0.000 1.126 68 F CA -1.123 56.584 58.000 -0.488 0.000 0.937 68 F CB 0.932 39.594 39.000 -0.564 0.000 1.146 68 F HN 0.327 nan 8.300 nan 0.000 0.442 69 Y N 0.639 120.855 120.300 -0.141 0.000 2.496 69 Y HA 0.723 5.270 4.550 -0.004 0.000 0.331 69 Y C 0.068 175.925 175.900 -0.072 0.000 1.140 69 Y CA -0.918 57.085 58.100 -0.162 0.000 1.166 69 Y CB 2.008 40.347 38.460 -0.201 0.000 1.249 69 Y HN 0.395 nan 8.280 nan 0.000 0.479 70 S N -0.199 115.562 115.700 0.102 0.000 2.541 70 S HA 0.328 4.796 4.470 -0.004 0.000 0.271 70 S C -0.906 173.736 174.600 0.069 0.000 1.133 70 S CA -1.097 57.159 58.200 0.092 0.000 0.876 70 S CB 1.763 65.033 63.200 0.117 0.000 1.105 70 S HN 0.615 nan 8.310 nan 0.000 0.470 71 S N 1.350 117.086 115.700 0.060 0.000 2.549 71 S HA 0.119 4.587 4.470 -0.004 0.000 0.286 71 S C 0.556 175.226 174.600 0.118 0.000 1.314 71 S CA -0.177 58.056 58.200 0.054 0.000 1.062 71 S CB -0.099 63.211 63.200 0.183 0.000 0.865 71 S HN 0.801 nan 8.310 nan 0.000 0.498 72 N N 4.193 122.953 118.700 0.100 0.000 2.282 72 N HA 0.270 5.007 4.740 -0.004 0.000 0.240 72 N C -0.613 174.968 175.510 0.119 0.000 1.182 72 N CA -0.111 53.002 53.050 0.105 0.000 0.874 72 N CB 0.190 38.729 38.487 0.086 0.000 1.126 72 N HN 0.711 nan 8.380 nan 0.000 0.516 73 I N 0.570 121.250 120.570 0.183 0.000 2.827 73 I HA 0.265 4.433 4.170 -0.004 0.000 0.298 73 I C -1.128 175.156 176.117 0.279 0.000 1.235 73 I CA -0.808 60.615 61.300 0.206 0.000 1.021 73 I CB 2.048 40.162 38.000 0.191 0.000 1.259 73 I HN -0.146 nan 8.210 nan 0.000 0.427 74 K N 5.812 126.314 120.400 0.170 0.000 2.378 74 K HA 0.049 4.367 4.320 -0.004 0.000 0.288 74 K C 0.707 177.322 176.600 0.025 0.000 1.057 74 K CA 0.012 56.355 56.287 0.095 0.000 0.971 74 K CB 1.067 33.593 32.500 0.043 0.000 0.975 74 K HN 0.597 nan 8.250 nan 0.000 0.475 75 E N 3.469 123.531 120.200 -0.229 0.000 2.023 75 E HA -0.273 4.074 4.350 -0.004 0.000 0.196 75 E C 0.647 177.016 176.600 -0.385 0.000 1.003 75 E CA 1.686 57.614 56.400 -0.787 0.000 0.809 75 E CB 0.215 28.967 29.700 -1.579 0.000 0.755 75 E HN 0.529 nan 8.360 nan 0.000 0.449 76 D N 0.612 120.855 120.400 -0.262 0.000 2.190 76 D HA -0.179 4.459 4.640 -0.004 0.000 0.200 76 D C 1.522 177.783 176.300 -0.065 0.000 0.992 76 D CA 1.266 55.178 54.000 -0.146 0.000 0.854 76 D CB -0.294 40.446 40.800 -0.100 0.000 0.936 76 D HN 0.279 nan 8.370 nan 0.000 0.462 77 D N -0.092 120.291 120.400 -0.028 0.000 2.137 77 D HA -0.058 4.580 4.640 -0.004 0.000 0.202 77 D C 2.011 178.358 176.300 0.078 0.000 0.970 77 D CA 0.082 54.099 54.000 0.027 0.000 0.837 77 D CB -0.134 40.690 40.800 0.040 0.000 0.981 77 D HN 0.152 nan 8.370 nan 0.000 0.475 78 I N 0.921 121.567 120.570 0.126 0.000 2.500 78 I HA -0.111 4.057 4.170 -0.004 0.000 0.252 78 I C 1.678 177.986 176.117 0.319 0.000 1.142 78 I CA 1.250 62.692 61.300 0.237 0.000 1.451 78 I CB -0.026 38.158 38.000 0.306 0.000 1.093 78 I HN -0.170 nan 8.210 nan 0.000 0.430 79 K N -0.634 119.895 120.400 0.214 0.000 2.057 79 K HA -0.179 4.139 4.320 -0.004 0.000 0.206 79 K C 2.065 178.683 176.600 0.031 0.000 1.050 79 K CA 1.678 58.023 56.287 0.096 0.000 0.935 79 K CB -0.318 32.147 32.500 -0.059 0.000 0.715 79 K HN 0.224 nan 8.250 nan 0.000 0.439 80 M N 1.875 121.492 119.600 0.028 0.000 2.117 80 M HA -0.157 4.321 4.480 -0.004 0.000 0.262 80 M C 1.930 178.268 176.300 0.063 0.000 1.065 80 M CA 1.685 57.000 55.300 0.025 0.000 1.114 80 M CB -0.127 32.481 32.600 0.014 0.000 1.361 80 M HN -0.098 nan 8.290 nan 0.000 0.408 81 K N -1.344 119.111 120.400 0.092 0.000 2.097 81 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 81 K C 1.650 178.329 176.600 0.132 0.000 1.049 81 K CA 1.795 58.147 56.287 0.107 0.000 0.933 81 K CB -0.172 32.399 32.500 0.119 0.000 0.717 81 K HN 0.400 nan 8.250 nan 0.000 0.442 82 T N 0.686 115.335 114.554 0.157 0.000 2.737 82 T HA -0.090 4.258 4.350 -0.004 0.000 0.265 82 T C 1.849 176.629 174.700 0.133 0.000 1.038 82 T CA 1.287 63.485 62.100 0.163 0.000 1.144 82 T CB -0.226 68.747 68.868 0.175 0.000 0.866 82 T HN 0.359 nan 8.240 nan 0.000 0.434 83 A N 1.918 124.785 122.820 0.080 0.000 1.908 83 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 83 A C 2.234 179.959 177.584 0.236 0.000 1.181 83 A CA 1.762 53.882 52.037 0.139 0.000 0.627 83 A CB -0.483 18.543 19.000 0.043 0.000 0.818 83 A HN 0.486 nan 8.150 nan 0.000 0.445 84 K N -1.104 119.384 120.400 0.147 0.000 2.057 84 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 84 K C 2.136 178.813 176.600 0.128 0.000 1.049 84 K CA 1.688 58.048 56.287 0.122 0.000 0.931 84 K CB -0.476 32.073 32.500 0.081 0.000 0.714 84 K HN 0.444 nan 8.250 nan 0.000 0.440 85 T N 1.253 115.894 114.554 0.144 0.000 2.684 85 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 85 T C 1.463 176.251 174.700 0.147 0.000 1.036 85 T CA 1.547 63.726 62.100 0.131 0.000 1.148 85 T CB -0.338 68.615 68.868 0.142 0.000 0.863 85 T HN 0.264 nan 8.240 nan 0.000 0.436 86 F N 1.570 121.554 119.950 0.055 0.000 2.075 86 F HA -0.060 4.465 4.527 -0.005 0.000 0.297 86 F C 2.038 177.902 175.800 0.106 0.000 1.113 86 F CA 1.019 59.057 58.000 0.064 0.000 1.218 86 F CB -0.617 38.416 39.000 0.055 0.000 0.984 86 F HN -0.002 nan 8.300 nan 0.000 0.472 87 L N 1.164 122.321 121.223 -0.110 0.000 2.079 87 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 87 L C 2.042 178.863 176.870 -0.082 0.000 1.081 87 L CA 1.754 56.513 54.840 -0.136 0.000 0.752 87 L CB -1.539 40.576 42.059 0.094 0.000 0.896 87 L HN 0.294 nan 8.230 nan 0.000 0.433 88 N N -0.130 118.545 118.700 -0.041 0.000 2.142 88 N HA -0.161 4.577 4.740 -0.004 0.000 0.186 88 N C 1.745 177.204 175.510 -0.085 0.000 1.023 88 N CA 1.018 54.048 53.050 -0.033 0.000 0.852 88 N CB -0.074 38.413 38.487 -0.001 0.000 0.998 88 N HN 0.336 nan 8.380 nan 0.000 0.424 89 K N 0.154 120.484 120.400 -0.117 0.000 2.062 89 K HA 0.011 4.329 4.320 -0.004 0.000 0.205 89 K C 1.448 177.887 176.600 -0.268 0.000 1.051 89 K CA 0.764 56.965 56.287 -0.142 0.000 0.941 89 K CB -0.078 32.369 32.500 -0.089 0.000 0.719 89 K HN 0.082 nan 8.250 nan 0.000 0.440 90 L N -0.930 120.010 121.223 -0.471 0.000 2.529 90 L HA 0.022 4.360 4.340 -0.004 0.000 0.223 90 L C 0.453 176.692 176.870 -1.053 0.000 1.113 90 L CA 1.064 55.426 54.840 -0.798 0.000 0.861 90 L CB 0.107 41.509 42.059 -1.094 0.000 1.012 90 L HN 0.137 nan 8.230 nan 0.000 0.461 91 Y N -1.739 118.424 120.300 -0.229 0.000 2.863 91 Y HA 0.445 4.994 4.550 -0.002 0.000 0.254 91 Y C 1.408 177.251 175.900 -0.095 0.000 1.124 91 Y CA -0.450 57.566 58.100 -0.139 0.000 1.203 91 Y CB 0.039 38.420 38.460 -0.132 0.000 1.269 91 Y HN -0.049 nan 8.280 nan 0.000 0.586 92 G N 1.085 109.885 108.800 -0.000 0.000 2.366 92 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.299 92 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.299 92 G C 0.972 175.889 174.900 0.028 0.000 1.020 92 G CA 0.659 45.762 45.100 0.005 0.000 1.026 92 G HN 1.264 nan 8.290 nan 0.000 0.512 93 G N -0.349 108.470 108.800 0.032 0.000 2.306 93 G HA2 0.002 3.959 3.960 -0.004 0.000 0.274 93 G HA3 0.002 3.959 3.960 -0.004 0.000 0.274 93 G C -0.014 174.907 174.900 0.035 0.000 0.890 93 G CA 0.852 45.974 45.100 0.037 0.000 1.298 93 G HN 1.259 nan 8.290 nan 0.000 0.445 94 D N 1.802 122.227 120.400 0.040 0.000 2.402 94 D HA 0.331 4.968 4.640 -0.004 0.000 0.252 94 D C 1.526 177.801 176.300 -0.041 0.000 1.294 94 D CA -0.856 53.151 54.000 0.011 0.000 0.948 94 D CB 0.557 41.373 40.800 0.026 0.000 1.202 94 D HN -0.041 nan 8.370 nan 0.000 0.561 95 M N 2.476 122.051 119.600 -0.042 0.000 2.144 95 M HA -0.162 4.315 4.480 -0.004 0.000 0.260 95 M C 1.512 177.755 176.300 -0.095 0.000 1.067 95 M CA 1.539 56.794 55.300 -0.074 0.000 1.095 95 M CB -0.343 32.229 32.600 -0.047 0.000 1.365 95 M HN 0.384 nan 8.290 nan 0.000 0.406 96 K N -0.903 119.462 120.400 -0.059 0.000 1.991 96 K HA -0.148 4.170 4.320 -0.004 0.000 0.212 96 K C 2.139 178.702 176.600 -0.062 0.000 1.049 96 K CA 1.863 58.123 56.287 -0.046 0.000 0.932 96 K CB -0.590 31.897 32.500 -0.022 0.000 0.717 96 K HN 0.211 nan 8.250 nan 0.000 0.441 97 S N 1.047 116.715 115.700 -0.054 0.000 2.420 97 S HA -0.116 4.352 4.470 -0.004 0.000 0.237 97 S C 1.688 176.174 174.600 -0.190 0.000 1.023 97 S CA 0.927 59.110 58.200 -0.028 0.000 0.991 97 S CB -0.162 63.085 63.200 0.079 0.000 0.792 97 S HN 0.310 nan 8.310 nan 0.000 0.488 98 L N 0.747 121.680 121.223 -0.483 0.000 2.249 98 L HA 0.193 4.531 4.340 -0.004 0.000 0.207 98 L C 2.218 178.988 176.870 -0.167 0.000 1.090 98 L CA 1.179 55.526 54.840 -0.822 0.000 0.802 98 L CB -0.963 40.519 42.059 -0.961 0.000 0.947 98 L HN 0.326 nan 8.230 nan 0.000 0.453 99 V N 0.249 120.105 119.914 -0.096 0.000 2.719 99 V HA -0.186 3.931 4.120 -0.004 0.000 0.252 99 V C 2.477 178.612 176.094 0.068 0.000 1.065 99 V CA 1.041 63.344 62.300 0.005 0.000 1.086 99 V CB 0.040 31.833 31.823 -0.049 0.000 0.700 99 V HN 0.429 nan 8.190 nan 0.000 0.467 100 L N 1.093 122.328 121.223 0.021 0.000 2.109 100 L HA -0.032 4.305 4.340 -0.004 0.000 0.207 100 L C 2.280 179.185 176.870 0.059 0.000 1.086 100 L CA 2.094 56.957 54.840 0.038 0.000 0.760 100 L CB -1.228 40.843 42.059 0.020 0.000 0.910 100 L HN 0.473 nan 8.230 nan 0.000 0.437 101 N N -0.681 118.054 118.700 0.060 0.000 2.309 101 N HA -0.238 4.500 4.740 -0.004 0.000 0.182 101 N C 1.911 177.415 175.510 -0.009 0.000 1.018 101 N CA 1.258 54.345 53.050 0.060 0.000 0.876 101 N CB -0.237 38.352 38.487 0.171 0.000 0.972 101 N HN 0.351 nan 8.380 nan 0.000 0.434 102 F N 1.347 121.294 119.950 -0.004 0.000 2.060 102 F HA 0.035 4.559 4.527 -0.004 0.000 0.295 102 F C 2.568 178.368 175.800 0.001 0.000 1.120 102 F CA 1.577 59.577 58.000 0.000 0.000 1.205 102 F CB -0.767 38.221 39.000 -0.021 0.000 0.986 102 F HN 0.099 nan 8.300 nan 0.000 0.470 103 A N 0.195 123.131 122.820 0.194 0.000 1.859 103 A HA -0.319 3.998 4.320 -0.004 0.000 0.217 103 A C 2.223 179.838 177.584 0.050 0.000 1.198 103 A CA 2.281 54.381 52.037 0.106 0.000 0.629 103 A CB -1.115 17.928 19.000 0.072 0.000 0.830 103 A HN 0.396 nan 8.150 nan 0.000 0.446 104 K N -0.126 120.294 120.400 0.033 0.000 1.998 104 K HA -0.270 4.048 4.320 -0.004 0.000 0.228 104 K C 1.499 178.094 176.600 -0.009 0.000 1.053 104 K CA 2.165 58.459 56.287 0.011 0.000 0.988 104 K CB -0.620 31.887 32.500 0.011 0.000 0.735 104 K HN 0.583 nan 8.250 nan 0.000 0.448 105 N N 1.533 120.209 118.700 -0.040 0.000 2.651 105 N HA -0.125 4.613 4.740 -0.004 0.000 0.193 105 N C -0.761 174.721 175.510 -0.046 0.000 1.149 105 N CA 0.956 53.969 53.050 -0.062 0.000 0.933 105 N CB -0.106 38.308 38.487 -0.121 0.000 0.974 105 N HN 0.353 nan 8.380 nan 0.000 0.448 106 E N -0.027 120.164 120.200 -0.015 0.000 2.271 106 E HA -0.172 4.176 4.350 -0.004 0.000 0.223 106 E C -0.454 176.157 176.600 0.019 0.000 1.223 106 E CA 0.141 56.547 56.400 0.011 0.000 0.704 106 E CB -0.783 28.921 29.700 0.005 0.000 1.194 106 E HN 0.353 nan 8.360 nan 0.000 0.375 107 E N -0.075 120.150 120.200 0.041 0.000 2.465 107 E HA 0.180 4.528 4.350 -0.004 0.000 0.195 107 E C 0.164 176.892 176.600 0.214 0.000 1.028 107 E CA 0.337 56.793 56.400 0.094 0.000 0.899 107 E CB 0.469 30.151 29.700 -0.030 0.000 1.032 107 E HN 0.383 nan 8.360 nan 0.000 0.468 108 L N 1.363 122.679 121.223 0.155 0.000 2.476 108 L HA 0.331 4.669 4.340 -0.004 0.000 0.269 108 L C -0.127 176.779 176.870 0.061 0.000 0.965 108 L CA -0.705 54.204 54.840 0.116 0.000 0.845 108 L CB 1.987 44.121 42.059 0.125 0.000 1.259 108 L HN -0.107 nan 8.230 nan 0.000 0.403 109 N N 1.760 120.483 118.700 0.039 0.000 2.524 109 N HA 0.021 4.759 4.740 -0.004 0.000 0.283 109 N C 0.645 176.164 175.510 0.016 0.000 1.142 109 N CA -0.043 53.021 53.050 0.024 0.000 0.984 109 N CB 1.620 40.117 38.487 0.017 0.000 1.155 109 N HN 0.720 nan 8.380 nan 0.000 0.467 110 N N 2.435 121.142 118.700 0.012 0.000 2.247 110 N HA -0.240 4.497 4.740 -0.004 0.000 0.189 110 N C 1.578 177.088 175.510 0.001 0.000 1.009 110 N CA 1.551 54.605 53.050 0.006 0.000 0.872 110 N CB 0.072 38.562 38.487 0.005 0.000 0.980 110 N HN 0.627 nan 8.380 nan 0.000 0.436 111 K N 0.509 120.910 120.400 0.001 0.000 2.001 111 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 111 K C 1.528 178.123 176.600 -0.009 0.000 1.048 111 K CA 1.551 57.836 56.287 -0.004 0.000 0.932 111 K CB -0.078 32.420 32.500 -0.003 0.000 0.715 111 K HN 0.330 nan 8.250 nan 0.000 0.437 112 E N 0.506 120.701 120.200 -0.008 0.000 2.150 112 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 112 E C 2.050 178.636 176.600 -0.024 0.000 0.985 112 E CA 1.099 57.488 56.400 -0.019 0.000 0.814 112 E CB -0.085 29.605 29.700 -0.017 0.000 0.752 112 E HN 0.384 nan 8.360 nan 0.000 0.466 113 I N 0.988 121.551 120.570 -0.011 0.000 2.286 113 I HA -0.246 3.922 4.170 -0.004 0.000 0.248 113 I C 2.472 178.579 176.117 -0.017 0.000 1.115 113 I CA 1.085 62.379 61.300 -0.011 0.000 1.392 113 I CB -0.098 37.903 38.000 0.002 0.000 1.065 113 I HN 0.050 nan 8.210 nan 0.000 0.418 114 E N 1.249 121.441 120.200 -0.014 0.000 2.076 114 E HA -0.168 4.179 4.350 -0.004 0.000 0.190 114 E C 1.991 178.579 176.600 -0.020 0.000 0.979 114 E CA 1.141 57.533 56.400 -0.015 0.000 0.807 114 E CB 0.019 29.713 29.700 -0.011 0.000 0.761 114 E HN 0.384 nan 8.360 nan 0.000 0.454 115 E N -0.030 120.156 120.200 -0.023 0.000 2.097 115 E HA -0.226 4.122 4.350 -0.004 0.000 0.196 115 E C 1.988 178.567 176.600 -0.036 0.000 1.000 115 E CA 1.070 57.453 56.400 -0.028 0.000 0.804 115 E CB -0.179 29.502 29.700 -0.031 0.000 0.740 115 E HN 0.166 nan 8.360 nan 0.000 0.454 116 L N 1.346 122.543 121.223 -0.043 0.000 1.948 116 L HA -0.200 4.138 4.340 -0.004 0.000 0.212 116 L C 2.463 179.308 176.870 -0.042 0.000 1.074 116 L CA 1.780 56.588 54.840 -0.054 0.000 0.753 116 L CB -0.524 41.495 42.059 -0.067 0.000 0.888 116 L HN -0.015 nan 8.230 nan 0.000 0.432 117 R N -0.406 120.074 120.500 -0.034 0.000 2.178 117 R HA -0.254 4.083 4.340 -0.004 0.000 0.257 117 R C 1.853 178.138 176.300 -0.025 0.000 1.163 117 R CA 2.085 58.169 56.100 -0.027 0.000 0.981 117 R CB -0.746 29.543 30.300 -0.019 0.000 0.878 117 R HN 0.599 nan 8.270 nan 0.000 0.454 118 D N 0.362 120.747 120.400 -0.025 0.000 1.971 118 D HA -0.187 4.450 4.640 -0.004 0.000 0.253 118 D C 1.944 178.229 176.300 -0.025 0.000 1.019 118 D CA 1.306 55.292 54.000 -0.022 0.000 0.947 118 D CB -0.580 40.207 40.800 -0.022 0.000 1.256 118 D HN 0.241 nan 8.370 nan 0.000 0.493 119 I N 0.153 120.705 120.570 -0.029 0.000 2.247 119 I HA -0.365 3.802 4.170 -0.004 0.000 0.249 119 I C 2.325 178.423 176.117 -0.032 0.000 1.027 119 I CA 1.621 62.903 61.300 -0.031 0.000 1.316 119 I CB -0.142 37.835 38.000 -0.039 0.000 1.007 119 I HN 0.201 nan 8.210 nan 0.000 0.430 120 L N 1.609 122.811 121.223 -0.034 0.000 2.093 120 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 120 L C 2.290 179.144 176.870 -0.026 0.000 1.085 120 L CA 2.349 57.169 54.840 -0.033 0.000 0.755 120 L CB -1.320 40.717 42.059 -0.037 0.000 0.904 120 L HN 0.460 nan 8.230 nan 0.000 0.435 121 N N -0.672 118.014 118.700 -0.023 0.000 2.244 121 N HA -0.238 4.500 4.740 -0.004 0.000 0.183 121 N C 1.537 177.037 175.510 -0.017 0.000 1.016 121 N CA 1.394 54.433 53.050 -0.018 0.000 0.866 121 N CB -0.143 38.334 38.487 -0.016 0.000 0.980 121 N HN 0.461 nan 8.380 nan 0.000 0.430 122 D N 0.607 120.996 120.400 -0.019 0.000 2.218 122 D HA -0.045 4.593 4.640 -0.004 0.000 0.204 122 D C 2.016 178.305 176.300 -0.018 0.000 0.976 122 D CA 0.701 54.690 54.000 -0.018 0.000 0.853 122 D CB -0.080 40.709 40.800 -0.019 0.000 0.939 122 D HN 0.442 nan 8.370 nan 0.000 0.481 123 I N -0.592 119.966 120.570 -0.020 0.000 2.406 123 I HA -0.114 4.054 4.170 -0.004 0.000 0.249 123 I C 2.387 178.494 176.117 -0.016 0.000 1.122 123 I CA 0.546 61.834 61.300 -0.020 0.000 1.431 123 I CB -0.279 37.707 38.000 -0.023 0.000 1.087 123 I HN -0.055 nan 8.210 nan 0.000 0.424 124 S N 0.814 116.504 115.700 -0.016 0.000 2.447 124 S HA -0.059 4.409 4.470 -0.004 0.000 0.233 124 S C 0.958 175.551 174.600 -0.011 0.000 1.006 124 S CA 0.705 58.897 58.200 -0.013 0.000 0.957 124 S CB -0.228 62.964 63.200 -0.013 0.000 0.773 124 S HN 0.226 nan 8.310 nan 0.000 0.507 125 K N 2.840 123.233 120.400 -0.012 0.000 2.378 125 K HA 0.094 4.412 4.320 -0.004 0.000 0.288 125 K C 0.225 176.820 176.600 -0.010 0.000 1.057 125 K CA 0.034 56.315 56.287 -0.010 0.000 0.971 125 K CB 0.635 33.129 32.500 -0.011 0.000 0.975 125 K HN 0.475 nan 8.250 nan 0.000 0.475 126 K N 0.000 120.395 120.400 -0.008 0.000 2.780 126 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 126 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 126 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543