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 3fs9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAHAAMKG TLTLK 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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N -0.731 119.478 120.200 0.014 0.000 2.166 2 E HA 0.535 4.886 4.350 0.002 0.000 0.275 2 E C -0.134 176.492 176.600 0.044 0.000 0.941 2 E CA -0.068 56.332 56.400 0.001 0.000 0.784 2 E CB 1.201 30.898 29.700 -0.005 0.000 1.115 2 E HN 1.372 nan 8.360 nan 0.000 0.399 3 c N 1.822 120.393 118.600 -0.047 0.000 2.849 3 c HA 0.599 5.170 4.570 0.002 0.000 0.271 3 c C 0.475 174.180 174.090 -0.641 0.000 1.519 3 c CA -0.293 55.996 56.329 -0.067 0.000 1.783 3 c CB -1.371 41.113 42.510 -0.043 0.000 2.869 3 c HN 0.634 nan 8.230 nan 0.000 0.527 4 S N -0.471 114.839 115.700 -0.651 0.000 2.618 4 S HA 0.774 5.246 4.470 0.002 0.000 0.277 4 S C -1.280 172.982 174.600 -0.563 0.000 1.138 4 S CA -0.421 57.248 58.200 -0.885 0.000 0.844 4 S CB 2.287 65.197 63.200 -0.483 0.000 1.127 4 S HN 0.097 nan 8.310 nan 0.000 0.474 5 V N 1.452 121.065 119.914 -0.501 0.000 2.971 5 V HA 0.531 4.652 4.120 0.002 0.000 0.309 5 V C -1.912 174.025 176.094 -0.262 0.000 1.130 5 V CA -0.755 61.406 62.300 -0.232 0.000 0.964 5 V CB 2.290 34.081 31.823 -0.054 0.000 1.029 5 V HN 0.896 nan 8.190 nan 0.000 0.427 6 D N 5.666 125.957 120.400 -0.181 0.000 2.233 6 D HA 0.560 5.201 4.640 0.002 0.000 0.240 6 D C -0.602 175.610 176.300 -0.147 0.000 1.074 6 D CA -0.003 53.900 54.000 -0.162 0.000 0.838 6 D CB 1.759 42.496 40.800 -0.105 0.000 1.124 6 D HN 0.300 nan 8.370 nan 0.000 0.475 7 I N 1.590 122.059 120.570 -0.168 0.000 2.608 7 I HA 0.247 4.418 4.170 0.002 0.000 0.295 7 I C -0.031 176.079 176.117 -0.012 0.000 1.049 7 I CA -0.679 60.540 61.300 -0.135 0.000 1.063 7 I CB 1.988 39.791 38.000 -0.329 0.000 1.248 7 I HN 0.145 nan 8.210 nan 0.000 0.424 8 Q N 2.759 122.607 119.800 0.080 0.000 2.345 8 Q HA 0.724 5.065 4.340 0.002 0.000 0.268 8 Q C -0.123 175.998 176.000 0.201 0.000 1.054 8 Q CA -0.782 55.092 55.803 0.118 0.000 0.835 8 Q CB 2.997 31.781 28.738 0.076 0.000 1.339 8 Q HN 0.846 nan 8.270 nan 0.000 0.447 9 G N 1.591 110.438 108.800 0.078 0.000 2.590 9 G HA2 0.489 4.450 3.960 0.002 0.000 0.310 9 G HA3 0.489 4.450 3.960 0.002 0.000 0.310 9 G C -0.948 173.735 174.900 -0.361 0.000 1.347 9 G CA -0.433 44.511 45.100 -0.259 0.000 0.963 9 G HN 0.634 nan 8.290 nan 0.000 0.494 10 N N 0.108 118.634 118.700 -0.291 0.000 2.906 10 N HA 0.313 5.054 4.740 0.002 0.000 0.327 10 N C 0.057 175.578 175.510 0.017 0.000 1.344 10 N CA -0.906 52.060 53.050 -0.140 0.000 0.823 10 N CB 0.892 39.362 38.487 -0.029 0.000 1.351 10 N HN 0.148 nan 8.380 nan 0.000 0.604 11 D N -0.896 119.567 120.400 0.105 0.000 2.348 11 D HA -0.048 4.593 4.640 0.002 0.000 0.216 11 D C 0.334 176.662 176.300 0.048 0.000 0.970 11 D CA 0.936 55.013 54.000 0.128 0.000 0.889 11 D CB 0.055 40.928 40.800 0.121 0.000 0.912 11 D HN 0.440 nan 8.370 nan 0.000 0.524 12 Q N -0.253 119.553 119.800 0.010 0.000 2.212 12 Q HA 0.163 4.504 4.340 0.002 0.000 0.213 12 Q C 0.600 176.555 176.000 -0.076 0.000 0.874 12 Q CA -0.327 55.460 55.803 -0.027 0.000 0.965 12 Q CB 0.251 28.978 28.738 -0.018 0.000 1.074 12 Q HN 0.304 nan 8.270 nan 0.000 0.473 13 M N 0.598 120.142 119.600 -0.093 0.000 2.353 13 M HA -0.279 4.202 4.480 0.002 0.000 0.202 13 M C -1.496 174.655 176.300 -0.249 0.000 0.434 13 M CA 0.810 55.988 55.300 -0.203 0.000 0.477 13 M CB -0.793 31.630 32.600 -0.295 0.000 1.592 13 M HN 0.202 nan 8.290 nan 0.000 0.895 14 Q N 0.204 119.836 119.800 -0.281 0.000 2.331 14 Q HA 0.604 4.945 4.340 0.002 0.000 0.272 14 Q C -1.003 174.843 176.000 -0.256 0.000 1.062 14 Q CA -0.743 54.934 55.803 -0.209 0.000 0.806 14 Q CB 1.637 30.331 28.738 -0.072 0.000 1.312 14 Q HN 0.302 nan 8.270 nan 0.000 0.431 15 F N 1.684 121.604 119.950 -0.050 0.000 2.403 15 F HA 0.111 4.639 4.527 0.002 0.000 0.320 15 F C 1.654 177.482 175.800 0.046 0.000 1.176 15 F CA -0.493 57.522 58.000 0.024 0.000 1.206 15 F CB 0.496 39.621 39.000 0.209 0.000 1.235 15 F HN 0.608 nan 8.300 nan 0.000 0.565 16 N N -0.796 118.068 118.700 0.274 0.000 2.322 16 N HA 0.003 4.744 4.740 0.002 0.000 0.194 16 N C -0.089 175.514 175.510 0.156 0.000 1.126 16 N CA 0.309 53.453 53.050 0.157 0.000 0.845 16 N CB 0.384 38.930 38.487 0.099 0.000 0.976 16 N HN 0.548 nan 8.380 nan 0.000 0.475 17 T N 0.135 114.822 114.554 0.221 0.000 2.853 17 T HA 0.285 4.636 4.350 0.002 0.000 0.311 17 T C -0.955 173.950 174.700 0.341 0.000 1.307 17 T CA -0.679 61.551 62.100 0.216 0.000 1.019 17 T CB 0.961 69.926 68.868 0.163 0.000 1.264 17 T HN 0.230 nan 8.240 nan 0.000 0.497 18 N N 1.322 120.181 118.700 0.265 0.000 2.204 18 N HA 0.497 5.238 4.740 0.002 0.000 0.219 18 N C -0.475 175.178 175.510 0.237 0.000 1.151 18 N CA -0.215 52.965 53.050 0.217 0.000 0.867 18 N CB 0.896 39.439 38.487 0.093 0.000 1.043 18 N HN 0.705 nan 8.380 nan 0.000 0.516 19 A N 0.320 123.344 122.820 0.340 0.000 2.491 19 A HA 0.638 4.959 4.320 0.002 0.000 0.293 19 A C -1.421 176.325 177.584 0.270 0.000 1.047 19 A CA -0.662 51.549 52.037 0.289 0.000 0.735 19 A CB 0.817 19.911 19.000 0.157 0.000 1.281 19 A HN 0.185 nan 8.150 nan 0.000 0.398 20 I N 1.600 122.342 120.570 0.287 0.000 2.474 20 I HA 0.487 4.658 4.170 0.002 0.000 0.294 20 I C -0.107 176.068 176.117 0.096 0.000 1.005 20 I CA -0.443 60.950 61.300 0.155 0.000 1.113 20 I CB 2.608 40.678 38.000 0.116 0.000 1.289 20 I HN 0.590 nan 8.210 nan 0.000 0.436 21 T N 5.145 119.731 114.554 0.053 0.000 2.797 21 T HA 0.471 4.822 4.350 0.002 0.000 0.279 21 T C -0.408 174.233 174.700 -0.098 0.000 0.991 21 T CA -0.447 61.654 62.100 0.002 0.000 0.979 21 T CB 1.706 70.597 68.868 0.037 0.000 0.943 21 T HN 0.168 nan 8.240 nan 0.000 0.444 22 V N 3.372 123.161 119.914 -0.208 0.000 2.357 22 V HA 0.261 4.382 4.120 0.002 0.000 0.284 22 V C 0.180 176.214 176.094 -0.100 0.000 1.018 22 V CA -0.986 61.110 62.300 -0.339 0.000 0.841 22 V CB 1.461 32.941 31.823 -0.571 0.000 0.991 22 V HN 0.898 nan 8.190 nan 0.000 0.437 23 D N 3.518 123.915 120.400 -0.005 0.000 2.455 23 D HA 0.078 4.720 4.640 0.002 0.000 0.241 23 D C 1.200 177.499 176.300 -0.002 0.000 1.138 23 D CA 0.141 54.148 54.000 0.012 0.000 0.877 23 D CB 0.909 41.730 40.800 0.036 0.000 1.187 23 D HN 0.483 nan 8.370 nan 0.000 0.451 24 K N 1.119 121.518 120.400 -0.001 0.000 2.360 24 K HA -0.130 4.191 4.320 0.002 0.000 0.201 24 K C 1.823 178.425 176.600 0.003 0.000 1.046 24 K CA 1.123 57.410 56.287 -0.000 0.000 0.940 24 K CB -0.020 32.483 32.500 0.005 0.000 0.748 24 K HN 0.474 nan 8.250 nan 0.000 0.465 25 S N -0.066 115.638 115.700 0.006 0.000 2.489 25 S HA -0.028 4.443 4.470 0.002 0.000 0.228 25 S C 0.956 175.558 174.600 0.004 0.000 0.995 25 S CA -0.177 58.026 58.200 0.005 0.000 0.934 25 S CB -0.390 62.812 63.200 0.005 0.000 0.771 25 S HN 0.155 nan 8.310 nan 0.000 0.522 26 c N 3.003 121.610 118.600 0.011 0.000 2.648 26 c HA 0.317 4.888 4.570 0.002 0.000 0.419 26 c C 1.690 175.776 174.090 -0.006 0.000 1.352 26 c CA -0.532 55.805 56.329 0.013 0.000 1.816 26 c CB 0.063 42.612 42.510 0.066 0.000 2.598 26 c HN 0.556 nan 8.230 nan 0.000 0.598 27 K N 1.153 121.542 120.400 -0.019 0.000 2.284 27 K HA 0.019 4.340 4.320 0.002 0.000 0.198 27 K C 0.726 177.297 176.600 -0.048 0.000 1.048 27 K CA 0.648 56.921 56.287 -0.024 0.000 0.987 27 K CB 0.218 32.708 32.500 -0.017 0.000 0.800 27 K HN 0.829 nan 8.250 nan 0.000 0.486 28 Q N -0.357 119.397 119.800 -0.076 0.000 2.423 28 Q HA 0.449 4.790 4.340 0.002 0.000 0.278 28 Q C -1.478 174.420 176.000 -0.170 0.000 1.097 28 Q CA -0.918 54.797 55.803 -0.147 0.000 0.809 28 Q CB 1.770 30.431 28.738 -0.128 0.000 1.391 28 Q HN -0.070 nan 8.270 nan 0.000 0.428 29 F N 0.547 120.151 119.950 -0.577 0.000 2.569 29 F HA 0.538 5.066 4.527 0.002 0.000 0.312 29 F C -1.374 174.076 175.800 -0.585 0.000 1.109 29 F CA -0.245 57.396 58.000 -0.599 0.000 0.919 29 F CB 2.680 41.225 39.000 -0.758 0.000 1.211 29 F HN 0.620 nan 8.300 nan 0.000 0.446 30 T N 5.109 119.113 114.554 -0.918 0.000 2.807 30 T HA 0.579 4.931 4.350 0.002 0.000 0.279 30 T C -1.119 173.169 174.700 -0.686 0.000 0.993 30 T CA -0.574 61.166 62.100 -0.600 0.000 0.970 30 T CB 1.633 70.240 68.868 -0.435 0.000 0.950 30 T HN 0.332 nan 8.240 nan 0.000 0.441 31 V N 4.574 124.206 119.914 -0.470 0.000 2.370 31 V HA 0.397 4.518 4.120 0.002 0.000 0.283 31 V C -0.230 175.599 176.094 -0.440 0.000 1.023 31 V CA -1.013 60.939 62.300 -0.579 0.000 0.857 31 V CB 1.300 32.496 31.823 -1.045 0.000 0.985 31 V HN 0.779 nan 8.190 nan 0.000 0.443 32 N N 4.724 123.201 118.700 -0.371 0.000 2.609 32 N HA 0.350 5.092 4.740 0.002 0.000 0.234 32 N C -0.786 174.602 175.510 -0.202 0.000 1.001 32 N CA -0.408 52.499 53.050 -0.239 0.000 0.926 32 N CB 1.962 40.334 38.487 -0.192 0.000 1.130 32 N HN 0.509 nan 8.380 nan 0.000 0.510 33 L N 2.187 123.318 121.223 -0.153 0.000 2.312 33 L HA 0.440 4.782 4.340 0.002 0.000 0.281 33 L C 0.340 177.229 176.870 0.032 0.000 1.070 33 L CA 0.009 54.817 54.840 -0.052 0.000 0.805 33 L CB 0.850 42.925 42.059 0.027 0.000 1.174 33 L HN 0.515 nan 8.230 nan 0.000 0.434 34 S N 2.809 118.553 115.700 0.073 0.000 2.704 34 S HA 0.567 5.038 4.470 0.002 0.000 0.296 34 S C -0.937 173.783 174.600 0.200 0.000 1.138 34 S CA -0.678 57.593 58.200 0.118 0.000 0.875 34 S CB 1.509 64.751 63.200 0.072 0.000 1.151 34 S HN 0.761 nan 8.310 nan 0.000 0.500 35 H N 1.220 120.354 119.070 0.107 0.000 2.761 35 H HA 0.518 5.076 4.556 0.002 0.000 0.263 35 H C -3.200 172.185 175.328 0.094 0.000 1.292 35 H CA -1.931 54.200 56.048 0.138 0.000 1.540 35 H CB 0.880 30.735 29.762 0.154 0.000 1.569 35 H HN 0.366 nan 8.280 nan 0.000 0.510 36 P HA 0.267 nan 4.420 nan 0.000 0.269 36 P C 0.615 178.101 177.300 0.309 0.000 1.217 36 P CA 1.409 64.636 63.100 0.210 0.000 0.783 36 P CB 0.834 32.603 31.700 0.115 0.000 0.898 37 G N 1.681 110.592 108.800 0.184 0.000 2.451 37 G HA2 -0.195 3.766 3.960 0.002 0.000 0.208 37 G HA3 -0.195 3.766 3.960 0.002 0.000 0.208 37 G C 0.012 174.973 174.900 0.101 0.000 1.248 37 G CA 0.222 45.418 45.100 0.160 0.000 0.989 37 G HN 0.508 nan 8.290 nan 0.000 0.559 38 N N -0.992 117.756 118.700 0.080 0.000 1.952 38 N HA 0.270 5.011 4.740 0.002 0.000 0.228 38 N C 0.076 175.574 175.510 -0.021 0.000 1.398 38 N CA -0.240 52.818 53.050 0.013 0.000 0.817 38 N CB 0.759 39.261 38.487 0.024 0.000 1.101 38 N HN 0.470 nan 8.380 nan 0.000 0.498 39 L N 2.833 124.051 121.223 -0.007 0.000 2.326 39 L HA 0.476 4.818 4.340 0.002 0.000 0.278 39 L C -2.024 174.771 176.870 -0.125 0.000 1.092 39 L CA -1.663 53.162 54.840 -0.025 0.000 0.810 39 L CB 0.761 42.844 42.059 0.040 0.000 1.153 39 L HN -0.103 nan 8.230 nan 0.000 0.439 40 P HA 0.097 nan 4.420 nan 0.000 0.277 40 P C -0.310 176.948 177.300 -0.070 0.000 1.271 40 P CA -0.653 62.388 63.100 -0.098 0.000 0.795 40 P CB 0.689 32.358 31.700 -0.051 0.000 1.101 41 K N 0.960 121.328 120.400 -0.054 0.000 2.288 41 K HA -0.094 4.227 4.320 0.002 0.000 0.201 41 K C 1.024 177.631 176.600 0.011 0.000 1.048 41 K CA 1.262 57.541 56.287 -0.014 0.000 0.956 41 K CB -0.679 31.825 32.500 0.008 0.000 0.746 41 K HN 0.290 nan 8.250 nan 0.000 0.461 42 N N 1.143 119.848 118.700 0.008 0.000 2.461 42 N HA -0.052 4.689 4.740 0.002 0.000 0.188 42 N C 1.132 176.659 175.510 0.029 0.000 1.134 42 N CA 0.415 53.478 53.050 0.022 0.000 0.878 42 N CB 0.336 38.832 38.487 0.015 0.000 0.972 42 N HN 0.152 nan 8.380 nan 0.000 0.456 43 V N -0.286 119.642 119.914 0.024 0.000 2.840 43 V HA 0.307 4.428 4.120 0.002 0.000 0.234 43 V C 1.025 177.151 176.094 0.054 0.000 1.159 43 V CA 0.484 62.804 62.300 0.034 0.000 1.194 43 V CB 0.145 31.980 31.823 0.020 0.000 0.971 43 V HN 0.258 nan 8.190 nan 0.000 0.494 44 M N 1.101 120.724 119.600 0.038 0.000 2.850 44 M HA 0.502 4.983 4.480 0.002 0.000 0.288 44 M C -0.041 176.216 176.300 -0.072 0.000 1.450 44 M CA -0.214 55.101 55.300 0.024 0.000 0.555 44 M CB 0.580 33.188 32.600 0.013 0.000 1.507 44 M HN 0.352 nan 8.290 nan 0.000 0.415 45 G N 1.362 110.134 108.800 -0.047 0.000 2.444 45 G HA2 0.467 4.428 3.960 0.002 0.000 0.268 45 G HA3 0.467 4.428 3.960 0.002 0.000 0.268 45 G C -0.957 173.841 174.900 -0.169 0.000 1.203 45 G CA -0.116 44.957 45.100 -0.046 0.000 0.835 45 G HN 0.682 nan 8.290 nan 0.000 0.543 46 H N 0.392 119.621 119.070 0.265 0.000 2.747 46 H HA 0.408 4.965 4.556 0.002 0.000 0.371 46 H C -0.092 175.378 175.328 0.237 0.000 1.161 46 H CA -0.728 55.449 56.048 0.214 0.000 1.167 46 H CB 2.499 32.347 29.762 0.145 0.000 1.732 46 H HN 0.692 nan 8.280 nan 0.000 0.544 47 N N 0.229 119.167 118.700 0.398 0.000 3.038 47 N HA 0.243 4.984 4.740 0.002 0.000 0.307 47 N C -1.554 174.274 175.510 0.529 0.000 1.441 47 N CA -0.920 52.364 53.050 0.389 0.000 0.772 47 N CB 1.772 40.429 38.487 0.284 0.000 1.651 47 N HN 0.660 nan 8.380 nan 0.000 0.593 48 W N 0.402 121.832 121.300 0.217 0.000 2.781 48 W HA 0.687 5.348 4.660 0.001 0.000 0.333 48 W C -1.977 174.546 176.519 0.006 0.000 1.047 48 W CA -0.481 56.946 57.345 0.137 0.000 1.236 48 W CB 1.320 30.793 29.460 0.021 0.000 1.394 48 W HN 0.357 nan 8.180 nan 0.000 0.466 49 V N 7.076 126.606 119.914 -0.640 0.000 2.709 49 V HA 0.521 4.643 4.120 0.002 0.000 0.308 49 V C -1.179 174.224 176.094 -1.151 0.000 1.062 49 V CA -1.031 60.809 62.300 -0.767 0.000 0.901 49 V CB 1.586 32.811 31.823 -0.997 0.000 1.003 49 V HN 0.421 nan 8.190 nan 0.000 0.425 50 L N 4.514 125.289 121.223 -0.747 0.000 2.333 50 L HA 0.914 5.256 4.340 0.002 0.000 0.280 50 L C -0.014 176.760 176.870 -0.160 0.000 1.004 50 L CA 0.483 55.008 54.840 -0.525 0.000 0.820 50 L CB 1.705 43.456 42.059 -0.515 0.000 1.247 50 L HN 0.951 nan 8.230 nan 0.000 0.416 51 S N 1.213 116.942 115.700 0.047 0.000 2.671 51 S HA 0.715 5.187 4.470 0.002 0.000 0.277 51 S C -0.294 174.400 174.600 0.157 0.000 1.165 51 S CA -0.179 58.116 58.200 0.158 0.000 0.822 51 S CB 1.038 64.361 63.200 0.205 0.000 1.150 51 S HN 0.874 nan 8.310 nan 0.000 0.479 52 T N -1.043 113.501 114.554 -0.016 0.000 2.856 52 T HA 0.525 4.876 4.350 0.002 0.000 0.306 52 T C 1.651 176.263 174.700 -0.147 0.000 1.062 52 T CA -0.144 61.775 62.100 -0.302 0.000 1.083 52 T CB 0.322 68.963 68.868 -0.379 0.000 0.984 52 T HN 1.345 nan 8.240 nan 0.000 0.542 53 A N 2.014 124.726 122.820 -0.180 0.000 1.908 53 A HA 0.122 4.443 4.320 0.002 0.000 0.218 53 A C 2.684 180.194 177.584 -0.123 0.000 1.181 53 A CA 1.879 53.840 52.037 -0.126 0.000 0.627 53 A CB -1.534 17.395 19.000 -0.118 0.000 0.818 53 A HN 1.321 nan 8.150 nan 0.000 0.445 54 A N -0.638 122.105 122.820 -0.130 0.000 2.019 54 A HA -0.140 4.181 4.320 0.002 0.000 0.219 54 A C 1.615 179.146 177.584 -0.089 0.000 1.164 54 A CA 1.808 53.783 52.037 -0.103 0.000 0.644 54 A CB -0.360 18.582 19.000 -0.098 0.000 0.805 54 A HN 0.441 nan 8.150 nan 0.000 0.449 55 D N -1.365 118.985 120.400 -0.082 0.000 2.354 55 D HA 0.031 4.672 4.640 0.002 0.000 0.209 55 D C 1.705 177.963 176.300 -0.069 0.000 1.015 55 D CA 0.386 54.354 54.000 -0.053 0.000 0.867 55 D CB -0.094 40.696 40.800 -0.017 0.000 0.933 55 D HN 0.542 nan 8.370 nan 0.000 0.520 56 M N 0.380 119.906 119.600 -0.123 0.000 2.073 56 M HA -0.265 4.216 4.480 0.002 0.000 0.258 56 M C 1.830 177.944 176.300 -0.309 0.000 1.070 56 M CA 1.664 56.797 55.300 -0.279 0.000 1.103 56 M CB 0.058 32.421 32.600 -0.394 0.000 1.321 56 M HN -0.110 nan 8.290 nan 0.000 0.405 57 Q N -0.554 119.115 119.800 -0.219 0.000 2.124 57 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 57 Q C 2.045 177.974 176.000 -0.119 0.000 0.977 57 Q CA 1.485 57.182 55.803 -0.177 0.000 0.850 57 Q CB -0.447 28.213 28.738 -0.129 0.000 0.901 57 Q HN 0.782 nan 8.270 nan 0.000 0.429 58 G N 0.238 108.987 108.800 -0.085 0.000 2.408 58 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 58 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 58 G C 1.517 176.402 174.900 -0.025 0.000 1.150 58 G CA 0.702 45.774 45.100 -0.046 0.000 0.776 58 G HN 0.190 nan 8.290 nan 0.000 0.542 59 V N 0.578 120.481 119.914 -0.018 0.000 2.295 59 V HA -0.182 3.939 4.120 0.002 0.000 0.246 59 V C 3.028 179.147 176.094 0.042 0.000 1.049 59 V CA 1.589 63.916 62.300 0.044 0.000 1.024 59 V CB -0.423 31.489 31.823 0.149 0.000 0.648 59 V HN 0.251 nan 8.190 nan 0.000 0.447 60 V N -0.386 119.502 119.914 -0.043 0.000 2.358 60 V HA -0.255 3.866 4.120 0.002 0.000 0.246 60 V C 2.554 178.644 176.094 -0.006 0.000 1.047 60 V CA 2.520 64.800 62.300 -0.034 0.000 1.035 60 V CB -0.951 30.773 31.823 -0.165 0.000 0.658 60 V HN 0.604 nan 8.190 nan 0.000 0.452 61 T N -0.230 114.309 114.554 -0.026 0.000 2.684 61 T HA -0.204 4.147 4.350 0.002 0.000 0.267 61 T C 1.671 176.381 174.700 0.016 0.000 1.036 61 T CA 1.843 63.938 62.100 -0.009 0.000 1.148 61 T CB -0.367 68.488 68.868 -0.021 0.000 0.863 61 T HN 0.466 nan 8.240 nan 0.000 0.436 62 D N 0.531 120.941 120.400 0.017 0.000 2.183 62 D HA 0.021 4.662 4.640 0.002 0.000 0.203 62 D C 2.327 178.653 176.300 0.043 0.000 0.969 62 D CA 0.947 54.962 54.000 0.024 0.000 0.842 62 D CB -0.673 40.137 40.800 0.017 0.000 0.957 62 D HN 0.473 nan 8.370 nan 0.000 0.484 63 G N 0.780 109.621 108.800 0.068 0.000 2.408 63 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 63 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 63 G C 1.591 176.597 174.900 0.176 0.000 1.150 63 G CA 0.855 46.021 45.100 0.110 0.000 0.776 63 G HN 0.149 nan 8.290 nan 0.000 0.542 64 M N 1.737 121.436 119.600 0.165 0.000 2.086 64 M HA 0.149 4.630 4.480 0.002 0.000 0.261 64 M C 2.647 179.034 176.300 0.145 0.000 1.067 64 M CA 1.775 57.197 55.300 0.203 0.000 1.116 64 M CB -0.535 32.117 32.600 0.088 0.000 1.348 64 M HN 0.207 nan 8.290 nan 0.000 0.407 65 A N -1.512 121.353 122.820 0.075 0.000 1.972 65 A HA -0.130 4.191 4.320 0.002 0.000 0.219 65 A C 2.331 179.927 177.584 0.020 0.000 1.169 65 A CA 2.029 54.091 52.037 0.041 0.000 0.635 65 A CB -1.251 17.763 19.000 0.023 0.000 0.810 65 A HN 0.608 nan 8.150 nan 0.000 0.446 66 S N -1.484 114.224 115.700 0.012 0.000 2.383 66 S HA 0.293 4.764 4.470 0.002 0.000 0.227 66 S C 1.266 175.807 174.600 -0.100 0.000 1.026 66 S CA 1.781 59.961 58.200 -0.033 0.000 0.981 66 S CB -0.711 62.471 63.200 -0.030 0.000 0.818 66 S HN 2.024 nan 8.310 nan 0.000 0.472 67 G N 0.128 108.844 108.800 -0.140 0.000 2.725 67 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 67 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 67 G C 0.201 174.587 174.900 -0.857 0.000 1.357 67 G CA -0.133 44.764 45.100 -0.339 0.000 0.866 67 G HN 0.781 nan 8.290 nan 0.000 0.548 68 L N -0.067 120.657 121.223 -0.832 0.000 2.079 68 L HA 0.030 4.372 4.340 0.002 0.000 0.210 68 L C 2.278 178.924 176.870 -0.374 0.000 1.081 68 L CA 3.129 57.543 54.840 -0.710 0.000 0.752 68 L CB -0.672 41.248 42.059 -0.231 0.000 0.896 68 L HN 0.796 nan 8.230 nan 0.000 0.433 69 D N -0.798 119.452 120.400 -0.251 0.000 2.221 69 D HA -0.188 4.453 4.640 0.002 0.000 0.204 69 D C 1.303 177.519 176.300 -0.141 0.000 0.982 69 D CA 1.156 55.068 54.000 -0.147 0.000 0.857 69 D CB 0.135 40.873 40.800 -0.103 0.000 0.934 69 D HN 0.163 nan 8.370 nan 0.000 0.475 70 K N -0.346 119.938 120.400 -0.194 0.000 2.440 70 K HA 0.164 4.485 4.320 0.002 0.000 0.206 70 K C 0.274 176.784 176.600 -0.150 0.000 1.025 70 K CA 0.753 56.955 56.287 -0.142 0.000 1.135 70 K CB -0.313 32.118 32.500 -0.116 0.000 0.856 70 K HN 0.270 nan 8.250 nan 0.000 0.502 71 D N 0.604 120.884 120.400 -0.200 0.000 2.837 71 D HA -0.254 4.387 4.640 0.002 0.000 0.230 71 D C -0.088 176.217 176.300 0.008 0.000 1.152 71 D CA 1.093 55.038 54.000 -0.093 0.000 0.736 71 D CB -2.675 38.130 40.800 0.009 0.000 1.084 71 D HN 0.424 nan 8.370 nan 0.000 0.429 72 Y N -3.910 116.382 120.300 -0.015 0.000 3.929 72 Y HA -0.169 4.382 4.550 0.003 0.000 0.225 72 Y C 0.706 176.608 175.900 0.004 0.000 1.200 72 Y CA 1.033 59.130 58.100 -0.005 0.000 1.791 72 Y CB -1.936 36.522 38.460 -0.004 0.000 1.561 72 Y HN 0.828 nan 8.280 nan 0.000 0.657 73 L N 0.029 121.276 121.223 0.041 0.000 2.408 73 L HA 0.379 4.720 4.340 0.002 0.000 0.268 73 L C 0.274 177.130 176.870 -0.024 0.000 0.986 73 L CA -1.127 53.719 54.840 0.010 0.000 0.820 73 L CB 2.095 44.109 42.059 -0.076 0.000 1.303 73 L HN -0.001 nan 8.230 nan 0.000 0.411 74 K N 3.750 124.148 120.400 -0.004 0.000 2.447 74 K HA 0.183 4.505 4.320 0.002 0.000 0.281 74 K C -2.281 174.302 176.600 -0.029 0.000 1.031 74 K CA -1.241 55.038 56.287 -0.013 0.000 1.019 74 K CB 0.683 33.185 32.500 0.003 0.000 0.918 74 K HN 0.173 nan 8.250 nan 0.000 0.476 75 P HA -0.028 nan 4.420 nan 0.000 0.265 75 P C -1.040 176.254 177.300 -0.011 0.000 1.193 75 P CA 0.359 63.442 63.100 -0.030 0.000 0.765 75 P CB 0.430 32.118 31.700 -0.020 0.000 0.823 76 D N -0.862 119.537 120.400 -0.003 0.000 3.012 76 D HA -0.180 4.461 4.640 0.002 0.000 0.222 76 D C 0.022 176.333 176.300 0.020 0.000 1.167 76 D CA 0.999 55.010 54.000 0.019 0.000 0.854 76 D CB -1.432 39.382 40.800 0.022 0.000 1.107 76 D HN 0.461 nan 8.370 nan 0.000 0.421 77 D N 0.661 121.067 120.400 0.010 0.000 2.451 77 D HA 0.023 4.664 4.640 0.002 0.000 0.254 77 D C 1.323 177.641 176.300 0.031 0.000 1.204 77 D CA 0.835 54.846 54.000 0.018 0.000 0.896 77 D CB 0.721 41.531 40.800 0.017 0.000 1.136 77 D HN 0.200 nan 8.370 nan 0.000 0.499 78 S N 3.851 119.570 115.700 0.032 0.000 2.507 78 S HA -0.099 4.372 4.470 0.002 0.000 0.235 78 S C 1.545 176.172 174.600 0.045 0.000 0.988 78 S CA 0.361 58.584 58.200 0.038 0.000 0.944 78 S CB 0.044 63.264 63.200 0.033 0.000 0.762 78 S HN 0.514 nan 8.310 nan 0.000 0.526 79 R N 0.538 121.064 120.500 0.043 0.000 2.276 79 R HA 0.209 4.550 4.340 0.002 0.000 0.203 79 R C -0.282 176.057 176.300 0.065 0.000 1.017 79 R CA 0.236 56.367 56.100 0.052 0.000 1.010 79 R CB -0.070 30.257 30.300 0.045 0.000 0.900 79 R HN 0.284 nan 8.270 nan 0.000 0.469 80 V N 2.243 122.191 119.914 0.056 0.000 2.385 80 V HA 0.034 4.156 4.120 0.002 0.000 0.269 80 V C 1.421 177.539 176.094 0.041 0.000 1.043 80 V CA -0.096 62.231 62.300 0.044 0.000 0.906 80 V CB 1.288 33.133 31.823 0.037 0.000 0.995 80 V HN 0.164 nan 8.190 nan 0.000 0.467 81 I N 3.425 123.992 120.570 -0.005 0.000 2.286 81 I HA 0.122 4.293 4.170 0.002 0.000 0.245 81 I C 1.056 177.148 176.117 -0.041 0.000 1.104 81 I CA 1.309 62.578 61.300 -0.051 0.000 1.397 81 I CB -0.287 37.599 38.000 -0.190 0.000 1.072 81 I HN 0.719 nan 8.210 nan 0.000 0.417 82 A N -0.076 122.722 122.820 -0.038 0.000 2.608 82 A HA 0.645 4.967 4.320 0.002 0.000 0.292 82 A C -1.196 176.483 177.584 0.158 0.000 1.066 82 A CA -0.476 51.600 52.037 0.065 0.000 0.676 82 A CB 1.235 20.277 19.000 0.070 0.000 1.277 82 A HN 0.547 nan 8.150 nan 0.000 0.413 83 H N -1.571 117.578 119.070 0.131 0.000 3.064 83 H HA 0.767 5.324 4.556 0.002 0.000 0.352 83 H C -0.267 175.178 175.328 0.195 0.000 1.260 83 H CA -0.145 55.991 56.048 0.147 0.000 1.160 83 H CB 1.016 30.808 29.762 0.050 0.000 1.879 83 H HN 0.887 nan 8.280 nan 0.000 0.544 84 T N -0.883 113.825 114.554 0.257 0.000 2.862 84 T HA 0.334 4.685 4.350 0.002 0.000 0.276 84 T C 0.238 175.089 174.700 0.252 0.000 0.974 84 T CA -1.020 61.178 62.100 0.164 0.000 0.966 84 T CB 1.053 70.041 68.868 0.201 0.000 1.072 84 T HN 0.908 nan 8.240 nan 0.000 0.538 85 K N 0.213 120.715 120.400 0.170 0.000 2.180 85 K HA 0.349 4.671 4.320 0.002 0.000 0.251 85 K C -0.331 176.381 176.600 0.187 0.000 1.014 85 K CA -0.920 55.474 56.287 0.178 0.000 0.913 85 K CB 0.247 32.817 32.500 0.117 0.000 1.008 85 K HN 0.484 nan 8.250 nan 0.000 0.490 86 L N 3.107 124.427 121.223 0.162 0.000 2.360 86 L HA 0.278 4.619 4.340 0.002 0.000 0.276 86 L C -0.396 176.557 176.870 0.139 0.000 1.121 86 L CA 0.034 54.969 54.840 0.158 0.000 0.845 86 L CB 0.224 42.354 42.059 0.119 0.000 1.143 86 L HN 0.680 nan 8.230 nan 0.000 0.452 87 I N 1.922 122.598 120.570 0.177 0.000 2.646 87 I HA 0.922 5.093 4.170 0.002 0.000 0.299 87 I C 0.190 176.404 176.117 0.161 0.000 1.036 87 I CA -0.635 60.759 61.300 0.156 0.000 1.074 87 I CB 1.915 40.027 38.000 0.187 0.000 1.258 87 I HN 0.606 nan 8.210 nan 0.000 0.430 88 G N 1.767 110.578 108.800 0.018 0.000 2.705 88 G HA2 0.412 4.373 3.960 0.002 0.000 0.299 88 G HA3 0.412 4.373 3.960 0.002 0.000 0.299 88 G C -0.617 173.991 174.900 -0.488 0.000 1.315 88 G CA -0.779 44.188 45.100 -0.222 0.000 1.045 88 G HN 0.832 nan 8.290 nan 0.000 0.517 89 S N -1.072 114.145 115.700 -0.805 0.000 2.702 89 S HA 0.333 4.804 4.470 0.002 0.000 0.314 89 S C 1.707 176.204 174.600 -0.173 0.000 1.244 89 S CA 1.478 59.369 58.200 -0.515 0.000 1.058 89 S CB -0.373 62.663 63.200 -0.272 0.000 0.783 89 S HN 2.450 nan 8.310 nan 0.000 0.503 90 G N 3.479 112.251 108.800 -0.046 0.000 2.205 90 G HA2 -0.226 3.736 3.960 0.002 0.000 0.261 90 G HA3 -0.226 3.736 3.960 0.002 0.000 0.261 90 G C -0.036 174.873 174.900 0.015 0.000 0.980 90 G CA 0.557 45.657 45.100 0.001 0.000 0.632 90 G HN 0.758 nan 8.290 nan 0.000 0.533 91 E N 0.279 120.491 120.200 0.019 0.000 2.280 91 E HA 0.648 4.999 4.350 0.002 0.000 0.261 91 E C 0.310 176.954 176.600 0.073 0.000 1.088 91 E CA -0.330 56.093 56.400 0.037 0.000 0.915 91 E CB 0.968 30.687 29.700 0.031 0.000 1.141 91 E HN 0.573 nan 8.360 nan 0.000 0.433 92 K N 0.364 120.799 120.400 0.058 0.000 2.555 92 K HA 0.600 4.921 4.320 0.002 0.000 0.279 92 K C -1.780 174.845 176.600 0.042 0.000 0.986 92 K CA -0.861 55.460 56.287 0.057 0.000 0.880 92 K CB 2.182 34.701 32.500 0.031 0.000 1.474 92 K HN 0.356 nan 8.250 nan 0.000 0.433 93 D N -0.167 120.253 120.400 0.032 0.000 2.717 93 D HA 0.344 4.986 4.640 0.002 0.000 0.223 93 D C -1.868 174.414 176.300 -0.029 0.000 1.240 93 D CA -0.159 53.849 54.000 0.014 0.000 0.801 93 D CB 2.715 43.544 40.800 0.048 0.000 1.556 93 D HN 0.561 nan 8.370 nan 0.000 0.462 94 S N 1.561 117.230 115.700 -0.052 0.000 2.536 94 S HA 0.798 5.270 4.470 0.002 0.000 0.298 94 S C -1.557 172.994 174.600 -0.083 0.000 1.083 94 S CA -0.568 57.572 58.200 -0.100 0.000 0.995 94 S CB 1.369 64.502 63.200 -0.111 0.000 1.058 94 S HN 0.379 nan 8.310 nan 0.000 0.488 95 V N 3.649 123.501 119.914 -0.102 0.000 2.789 95 V HA 0.767 4.888 4.120 0.002 0.000 0.311 95 V C -0.765 175.314 176.094 -0.025 0.000 1.073 95 V CA -0.135 62.145 62.300 -0.034 0.000 0.921 95 V CB 2.354 34.198 31.823 0.035 0.000 1.009 95 V HN 1.004 nan 8.190 nan 0.000 0.426 96 T N 7.074 121.632 114.554 0.006 0.000 2.829 96 T HA 0.763 5.114 4.350 0.002 0.000 0.280 96 T C -0.954 173.813 174.700 0.110 0.000 0.999 96 T CA -0.123 61.955 62.100 -0.037 0.000 0.983 96 T CB 1.127 69.936 68.868 -0.097 0.000 0.968 96 T HN 0.696 nan 8.240 nan 0.000 0.446 97 F N -0.219 119.752 119.950 0.035 0.000 2.613 97 F HA 0.707 5.235 4.527 0.002 0.000 0.314 97 F C -0.704 175.124 175.800 0.048 0.000 1.075 97 F CA -1.469 56.561 58.000 0.049 0.000 0.945 97 F CB 0.952 39.999 39.000 0.079 0.000 1.310 97 F HN 0.297 nan 8.300 nan 0.000 0.467 98 D N 1.565 122.087 120.400 0.204 0.000 2.339 98 D HA 0.152 4.793 4.640 0.002 0.000 0.256 98 D C 0.981 177.393 176.300 0.187 0.000 1.214 98 D CA -0.014 54.051 54.000 0.109 0.000 0.877 98 D CB 1.800 42.661 40.800 0.101 0.000 1.111 98 D HN 0.462 nan 8.370 nan 0.000 0.478 99 V N 3.512 123.463 119.914 0.061 0.000 2.759 99 V HA -0.224 3.897 4.120 0.002 0.000 0.256 99 V C 2.404 178.537 176.094 0.065 0.000 1.080 99 V CA 1.868 64.217 62.300 0.080 0.000 1.101 99 V CB -0.776 31.042 31.823 -0.008 0.000 0.698 99 V HN 0.711 nan 8.190 nan 0.000 0.477 100 S N 0.033 115.767 115.700 0.056 0.000 2.442 100 S HA -0.225 4.247 4.470 0.002 0.000 0.236 100 S C 1.820 176.451 174.600 0.052 0.000 1.007 100 S CA 1.227 59.454 58.200 0.046 0.000 0.965 100 S CB -0.440 62.784 63.200 0.040 0.000 0.773 100 S HN 0.643 nan 8.310 nan 0.000 0.504 101 K N 0.569 121.011 120.400 0.070 0.000 2.365 101 K HA 0.192 4.513 4.320 0.002 0.000 0.199 101 K C 0.124 176.724 176.600 0.001 0.000 1.045 101 K CA 0.209 56.527 56.287 0.052 0.000 0.962 101 K CB -0.308 32.233 32.500 0.069 0.000 0.759 101 K HN 0.446 nan 8.250 nan 0.000 0.469 102 L N 2.728 123.907 121.223 -0.074 0.000 2.477 102 L HA 0.036 4.377 4.340 0.002 0.000 0.272 102 L C 0.081 177.033 176.870 0.136 0.000 1.157 102 L CA 0.004 54.709 54.840 -0.224 0.000 0.889 102 L CB 0.193 42.006 42.059 -0.410 0.000 1.158 102 L HN -0.014 nan 8.230 nan 0.000 0.473 103 K N 2.757 123.389 120.400 0.386 0.000 2.447 103 K HA 0.145 4.466 4.320 0.002 0.000 0.281 103 K C 0.529 177.258 176.600 0.214 0.000 1.031 103 K CA -0.071 56.361 56.287 0.241 0.000 1.019 103 K CB 0.445 33.056 32.500 0.184 0.000 0.918 103 K HN 0.671 nan 8.250 nan 0.000 0.476 104 E N 1.498 121.772 120.200 0.124 0.000 2.452 104 E HA 0.167 4.518 4.350 0.002 0.000 0.261 104 E C 1.134 177.778 176.600 0.073 0.000 0.987 104 E CA 0.224 56.680 56.400 0.094 0.000 0.926 104 E CB -0.113 29.623 29.700 0.060 0.000 0.934 104 E HN 0.807 nan 8.360 nan 0.000 0.452 105 G N 1.276 110.116 108.800 0.066 0.000 2.189 105 G HA2 -0.224 3.737 3.960 0.002 0.000 0.267 105 G HA3 -0.224 3.737 3.960 0.002 0.000 0.267 105 G C 0.350 175.257 174.900 0.012 0.000 0.975 105 G CA 0.588 45.710 45.100 0.036 0.000 0.644 105 G HN 0.957 nan 8.290 nan 0.000 0.537 106 E N -0.474 119.734 120.200 0.014 0.000 2.179 106 E HA 0.594 4.945 4.350 0.002 0.000 0.275 106 E C -0.016 176.479 176.600 -0.175 0.000 0.945 106 E CA -0.657 55.666 56.400 -0.128 0.000 0.792 106 E CB 1.771 31.306 29.700 -0.275 0.000 1.125 106 E HN 0.504 nan 8.360 nan 0.000 0.397 107 Q N 1.573 121.252 119.800 -0.201 0.000 2.286 107 Q HA 0.254 4.596 4.340 0.002 0.000 0.257 107 Q C -1.625 174.178 176.000 -0.329 0.000 0.941 107 Q CA 0.185 55.907 55.803 -0.134 0.000 0.912 107 Q CB 0.277 28.969 28.738 -0.077 0.000 1.192 107 Q HN 0.607 nan 8.270 nan 0.000 0.410 108 Y N 2.772 123.076 120.300 0.006 0.000 2.457 108 Y HA 0.555 5.106 4.550 0.002 0.000 0.333 108 Y C 0.072 175.982 175.900 0.016 0.000 1.119 108 Y CA -0.825 57.279 58.100 0.006 0.000 1.143 108 Y CB 1.399 39.862 38.460 0.006 0.000 1.230 108 Y HN 0.435 nan 8.280 nan 0.000 0.469 109 M N 3.306 122.989 119.600 0.138 0.000 2.591 109 M HA 0.404 4.886 4.480 0.002 0.000 0.306 109 M C -1.077 175.275 176.300 0.087 0.000 1.190 109 M CA -0.906 54.432 55.300 0.063 0.000 0.889 109 M CB 1.887 34.499 32.600 0.020 0.000 1.728 109 M HN 0.630 nan 8.290 nan 0.000 0.458 110 F N 1.006 120.908 119.950 -0.080 0.000 2.556 110 F HA 0.975 5.503 4.527 0.002 0.000 0.327 110 F C -1.080 174.670 175.800 -0.083 0.000 1.059 110 F CA -1.179 56.557 58.000 -0.441 0.000 0.953 110 F CB 1.308 39.804 39.000 -0.841 0.000 1.227 110 F HN 0.539 nan 8.300 nan 0.000 0.478 111 F N -0.330 119.552 119.950 -0.113 0.000 2.773 111 F HA 0.566 5.094 4.527 0.002 0.000 0.314 111 F C -1.579 174.393 175.800 0.287 0.000 1.160 111 F CA -1.867 56.206 58.000 0.120 0.000 0.920 111 F CB 0.571 39.567 39.000 -0.007 0.000 1.323 111 F HN 0.851 nan 8.300 nan 0.000 0.457 112 C N 2.281 121.891 119.300 0.518 0.000 2.347 112 C HA 0.744 5.205 4.460 0.002 0.000 0.353 112 C C 1.561 176.741 174.990 0.316 0.000 1.273 112 C CA 0.335 59.562 59.018 0.349 0.000 1.861 112 C CB -0.117 27.748 27.740 0.209 0.000 2.420 112 C HN 1.072 nan 8.230 nan 0.000 0.542 113 A N 4.573 127.523 122.820 0.217 0.000 1.969 113 A HA 0.104 4.425 4.320 0.002 0.000 0.218 113 A C 2.234 179.858 177.584 0.066 0.000 1.169 113 A CA 1.922 54.101 52.037 0.238 0.000 0.635 113 A CB -0.660 18.459 19.000 0.198 0.000 0.810 113 A HN 1.363 nan 8.150 nan 0.000 0.445 114 A N -0.854 121.921 122.820 -0.074 0.000 1.930 114 A HA -0.025 4.296 4.320 0.002 0.000 0.217 114 A C 0.870 178.092 177.584 -0.604 0.000 1.175 114 A CA 1.269 53.029 52.037 -0.461 0.000 0.627 114 A CB -0.443 18.194 19.000 -0.606 0.000 0.815 114 A HN 0.686 nan 8.150 nan 0.000 0.443 115 H N -2.090 116.984 119.070 0.008 0.000 2.569 115 H HA 0.534 5.092 4.556 0.003 0.000 0.247 115 H C 0.802 176.142 175.328 0.020 0.000 1.346 115 H CA -0.038 56.003 56.048 -0.012 0.000 1.502 115 H CB 1.090 30.857 29.762 0.009 0.000 1.512 115 H HN 0.285 nan 8.280 nan 0.000 0.502 116 A N 2.065 124.933 122.820 0.080 0.000 2.121 116 A HA -0.036 4.285 4.320 0.002 0.000 0.218 116 A C 2.353 179.948 177.584 0.017 0.000 1.154 116 A CA 1.296 53.362 52.037 0.049 0.000 0.679 116 A CB -0.385 18.571 19.000 -0.073 0.000 0.795 116 A HN 0.694 nan 8.150 nan 0.000 0.458 117 A N -0.483 122.350 122.820 0.022 0.000 2.019 117 A HA 0.065 4.386 4.320 0.002 0.000 0.219 117 A C 1.278 178.871 177.584 0.015 0.000 1.164 117 A CA 0.731 52.768 52.037 -0.001 0.000 0.644 117 A CB -0.478 18.516 19.000 -0.009 0.000 0.805 117 A HN 0.540 nan 8.150 nan 0.000 0.449 118 M N 1.132 120.758 119.600 0.042 0.000 2.193 118 M HA 0.258 4.740 4.480 0.002 0.000 0.342 118 M C -0.088 176.365 176.300 0.255 0.000 1.413 118 M CA 0.350 55.677 55.300 0.044 0.000 1.191 118 M CB 0.245 32.686 32.600 -0.265 0.000 1.633 118 M HN 0.453 nan 8.290 nan 0.000 0.458 119 K N 1.972 122.484 120.400 0.186 0.000 2.555 119 K HA 0.948 5.269 4.320 0.002 0.000 0.279 119 K C -0.962 175.390 176.600 -0.414 0.000 0.986 119 K CA -1.099 55.156 56.287 -0.055 0.000 0.880 119 K CB 2.114 34.574 32.500 -0.066 0.000 1.474 119 K HN 0.626 nan 8.250 nan 0.000 0.433 120 G N -0.005 108.165 108.800 -1.050 0.000 2.554 120 G HA2 0.511 4.472 3.960 0.002 0.000 0.306 120 G HA3 0.511 4.472 3.960 0.002 0.000 0.306 120 G C -1.390 173.080 174.900 -0.716 0.000 1.320 120 G CA -0.451 44.065 45.100 -0.973 0.000 0.800 120 G HN 0.840 nan 8.290 nan 0.000 0.481 121 T N -1.891 112.557 114.554 -0.177 0.000 2.925 121 T HA 0.736 5.087 4.350 0.002 0.000 0.285 121 T C -0.595 174.291 174.700 0.310 0.000 1.021 121 T CA -0.667 61.468 62.100 0.058 0.000 1.042 121 T CB 1.911 70.809 68.868 0.049 0.000 1.037 121 T HN 0.997 nan 8.240 nan 0.000 0.481 122 L N 2.619 124.012 121.223 0.284 0.000 2.406 122 L HA 0.722 5.063 4.340 0.002 0.000 0.272 122 L C -0.542 176.434 176.870 0.175 0.000 0.980 122 L CA -0.273 54.728 54.840 0.269 0.000 0.831 122 L CB 1.848 44.096 42.059 0.315 0.000 1.253 122 L HN 1.167 nan 8.230 nan 0.000 0.406 123 T N 2.587 117.200 114.554 0.098 0.000 2.912 123 T HA 0.543 4.894 4.350 0.002 0.000 0.299 123 T C -0.417 174.292 174.700 0.015 0.000 1.052 123 T CA -0.783 61.362 62.100 0.076 0.000 0.996 123 T CB 1.344 70.257 68.868 0.074 0.000 1.070 123 T HN 0.478 nan 8.240 nan 0.000 0.465 124 L N 2.243 123.479 121.223 0.022 0.000 2.380 124 L HA 0.676 5.017 4.340 0.002 0.000 0.273 124 L C 0.819 177.695 176.870 0.009 0.000 1.138 124 L CA -0.159 54.679 54.840 -0.002 0.000 0.832 124 L CB 0.165 42.232 42.059 0.012 0.000 1.124 124 L HN 1.110 nan 8.230 nan 0.000 0.454 125 K N 0.000 120.401 120.400 0.002 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.294 56.287 0.011 0.000 0.838 125 K CB 0.000 32.509 32.500 0.015 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543