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 1etj_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL EKGTLTLK 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 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 2 E N 0.219 120.391 120.200 -0.048 0.000 2.129 2 E HA 0.400 4.749 4.350 -0.001 0.000 0.283 2 E C -0.278 176.287 176.600 -0.059 0.000 1.080 2 E CA 0.391 56.774 56.400 -0.029 0.000 0.867 2 E CB -0.097 29.582 29.700 -0.035 0.000 1.056 2 E HN 0.928 nan 8.360 nan 0.000 0.404 3 c N 3.200 121.809 118.600 0.015 0.000 4.233 3 c HA -0.199 4.371 4.570 -0.001 0.000 0.292 3 c C 0.311 174.067 174.090 -0.557 0.000 1.469 3 c CA 0.961 57.293 56.329 0.005 0.000 2.013 3 c CB -3.259 39.252 42.510 0.000 0.000 1.282 3 c HN 0.682 nan 8.230 nan 0.000 0.796 4 S N -1.995 113.359 115.700 -0.577 0.000 2.569 4 S HA 0.843 5.312 4.470 -0.001 0.000 0.280 4 S C -0.886 173.374 174.600 -0.566 0.000 1.111 4 S CA -0.514 57.228 58.200 -0.764 0.000 0.887 4 S CB 2.472 65.417 63.200 -0.425 0.000 1.095 4 S HN 0.995 nan 8.310 nan 0.000 0.476 5 V N 0.530 120.105 119.914 -0.565 0.000 2.962 5 V HA 0.682 4.802 4.120 -0.001 0.000 0.313 5 V C -1.978 173.930 176.094 -0.310 0.000 1.099 5 V CA -0.694 61.433 62.300 -0.288 0.000 0.971 5 V CB 2.334 34.070 31.823 -0.145 0.000 1.028 5 V HN 1.024 nan 8.190 nan 0.000 0.430 6 D N 5.035 125.306 120.400 -0.216 0.000 2.440 6 D HA 0.463 5.102 4.640 -0.001 0.000 0.252 6 D C -0.456 175.744 176.300 -0.167 0.000 1.180 6 D CA 0.207 54.093 54.000 -0.189 0.000 0.894 6 D CB 1.707 42.428 40.800 -0.131 0.000 1.111 6 D HN 0.604 nan 8.370 nan 0.000 0.544 7 I N 0.601 121.041 120.570 -0.217 0.000 2.607 7 I HA 0.398 4.567 4.170 -0.001 0.000 0.305 7 I C -0.955 175.093 176.117 -0.115 0.000 0.995 7 I CA -0.523 60.665 61.300 -0.188 0.000 1.148 7 I CB 1.446 39.238 38.000 -0.347 0.000 1.323 7 I HN 0.061 nan 8.210 nan 0.000 0.461 8 Q N 4.068 123.846 119.800 -0.037 0.000 2.356 8 Q HA 0.541 4.880 4.340 -0.001 0.000 0.270 8 Q C -0.948 175.102 176.000 0.083 0.000 1.058 8 Q CA -0.872 54.944 55.803 0.023 0.000 0.802 8 Q CB 2.259 31.020 28.738 0.038 0.000 1.303 8 Q HN 0.865 nan 8.270 nan 0.000 0.444 9 G N 2.557 111.406 108.800 0.083 0.000 2.814 9 G HA2 0.256 4.216 3.960 -0.001 0.000 0.300 9 G HA3 0.256 4.216 3.960 -0.001 0.000 0.300 9 G C -0.277 174.599 174.900 -0.041 0.000 1.406 9 G CA -0.499 44.599 45.100 -0.003 0.000 1.041 9 G HN 0.640 nan 8.290 nan 0.000 0.532 10 N N 0.992 119.699 118.700 0.012 0.000 2.327 10 N HA 0.156 4.896 4.740 -0.001 0.000 0.285 10 N C 0.031 175.652 175.510 0.186 0.000 1.299 10 N CA -0.401 52.721 53.050 0.120 0.000 0.944 10 N CB 0.581 39.113 38.487 0.075 0.000 1.067 10 N HN 0.105 nan 8.380 nan 0.000 0.514 11 D N -1.842 118.650 120.400 0.153 0.000 2.340 11 D HA 0.101 4.741 4.640 -0.001 0.000 0.217 11 D C -0.092 176.237 176.300 0.048 0.000 1.081 11 D CA 0.403 54.481 54.000 0.130 0.000 0.842 11 D CB 0.033 40.898 40.800 0.107 0.000 0.934 11 D HN 0.429 nan 8.370 nan 0.000 0.511 12 Q N -0.438 119.371 119.800 0.015 0.000 2.165 12 Q HA 0.332 4.671 4.340 -0.001 0.000 0.245 12 Q C 0.089 176.038 176.000 -0.085 0.000 0.841 12 Q CA -0.189 55.598 55.803 -0.026 0.000 1.078 12 Q CB 0.106 28.835 28.738 -0.015 0.000 1.169 12 Q HN 0.078 nan 8.270 nan 0.000 0.475 13 M N 0.653 120.177 119.600 -0.128 0.000 2.140 13 M HA -0.327 4.153 4.480 -0.001 0.000 0.191 13 M C -0.972 175.141 176.300 -0.312 0.000 0.454 13 M CA 1.055 56.187 55.300 -0.281 0.000 0.403 13 M CB -1.484 30.881 32.600 -0.392 0.000 1.031 13 M HN 0.287 nan 8.290 nan 0.000 0.937 14 Q N -0.118 119.541 119.800 -0.235 0.000 2.340 14 Q HA 0.645 4.984 4.340 -0.001 0.000 0.268 14 Q C -0.558 175.402 176.000 -0.067 0.000 1.031 14 Q CA -0.838 54.870 55.803 -0.160 0.000 0.804 14 Q CB 1.747 30.457 28.738 -0.047 0.000 1.286 14 Q HN 0.137 nan 8.270 nan 0.000 0.448 15 F N 1.950 121.871 119.950 -0.050 0.000 2.378 15 F HA 0.112 4.639 4.527 -0.001 0.000 0.319 15 F C 1.497 177.324 175.800 0.044 0.000 1.155 15 F CA -1.116 56.895 58.000 0.019 0.000 1.157 15 F CB 0.510 39.612 39.000 0.171 0.000 1.252 15 F HN 0.602 nan 8.300 nan 0.000 0.550 16 N N -0.922 117.928 118.700 0.250 0.000 2.270 16 N HA 0.002 4.741 4.740 -0.001 0.000 0.198 16 N C -0.174 175.433 175.510 0.162 0.000 1.117 16 N CA 0.201 53.343 53.050 0.153 0.000 0.845 16 N CB 0.377 38.919 38.487 0.092 0.000 0.980 16 N HN 0.466 nan 8.380 nan 0.000 0.486 17 T N 0.274 114.974 114.554 0.244 0.000 2.956 17 T HA 0.355 4.705 4.350 -0.001 0.000 0.312 17 T C -1.225 173.732 174.700 0.430 0.000 1.151 17 T CA -0.716 61.537 62.100 0.255 0.000 1.024 17 T CB 0.729 69.707 68.868 0.184 0.000 1.140 17 T HN 0.323 nan 8.240 nan 0.000 0.473 18 N N 2.345 121.247 118.700 0.336 0.000 2.291 18 N HA 0.574 5.313 4.740 -0.001 0.000 0.244 18 N C -0.536 175.131 175.510 0.261 0.000 1.216 18 N CA -0.381 52.845 53.050 0.294 0.000 0.879 18 N CB 1.199 39.761 38.487 0.126 0.000 1.167 18 N HN 0.670 nan 8.380 nan 0.000 0.515 19 A N 0.184 123.234 122.820 0.384 0.000 2.540 19 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 19 A C -1.728 176.063 177.584 0.344 0.000 1.056 19 A CA -0.643 51.603 52.037 0.349 0.000 0.700 19 A CB 1.023 20.135 19.000 0.188 0.000 1.280 19 A HN 0.211 nan 8.150 nan 0.000 0.398 20 I N 2.229 123.001 120.570 0.336 0.000 2.468 20 I HA 0.315 4.485 4.170 -0.001 0.000 0.284 20 I C -0.228 175.956 176.117 0.112 0.000 1.038 20 I CA -0.289 61.127 61.300 0.194 0.000 1.083 20 I CB 2.459 40.551 38.000 0.154 0.000 1.223 20 I HN 0.657 nan 8.210 nan 0.000 0.443 21 T N 5.342 119.935 114.554 0.065 0.000 2.856 21 T HA 0.469 4.819 4.350 -0.001 0.000 0.292 21 T C -0.091 174.553 174.700 -0.093 0.000 0.980 21 T CA -0.495 61.616 62.100 0.018 0.000 1.091 21 T CB 1.659 70.552 68.868 0.041 0.000 0.936 21 T HN 0.175 nan 8.240 nan 0.000 0.503 22 V N 2.940 122.755 119.914 -0.165 0.000 2.444 22 V HA 0.284 4.404 4.120 -0.001 0.000 0.294 22 V C 0.028 176.049 176.094 -0.122 0.000 1.022 22 V CA -1.037 61.061 62.300 -0.336 0.000 0.850 22 V CB 1.762 33.254 31.823 -0.552 0.000 0.992 22 V HN 0.854 nan 8.190 nan 0.000 0.426 23 D N 3.319 123.691 120.400 -0.047 0.000 2.399 23 D HA 0.134 4.773 4.640 -0.001 0.000 0.241 23 D C 1.144 177.440 176.300 -0.007 0.000 1.133 23 D CA 0.121 54.117 54.000 -0.006 0.000 0.890 23 D CB 1.212 42.023 40.800 0.019 0.000 1.201 23 D HN 0.483 nan 8.370 nan 0.000 0.432 24 K N 0.687 121.090 120.400 0.006 0.000 2.209 24 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 24 K C 1.588 178.195 176.600 0.013 0.000 1.048 24 K CA 0.823 57.117 56.287 0.012 0.000 0.940 24 K CB 0.103 32.615 32.500 0.019 0.000 0.729 24 K HN 0.240 nan 8.250 nan 0.000 0.451 25 S N 0.532 116.239 115.700 0.012 0.000 2.607 25 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 25 S C 0.548 175.155 174.600 0.011 0.000 0.969 25 S CA 0.002 58.209 58.200 0.011 0.000 0.927 25 S CB -0.224 62.982 63.200 0.010 0.000 0.772 25 S HN 0.267 nan 8.310 nan 0.000 0.533 26 c N 2.636 121.246 118.600 0.017 0.000 2.632 26 c HA 0.266 4.836 4.570 -0.001 0.000 0.415 26 c C 1.649 175.742 174.090 0.004 0.000 1.332 26 c CA -0.457 55.884 56.329 0.021 0.000 1.874 26 c CB 0.325 42.872 42.510 0.061 0.000 2.596 26 c HN 0.363 nan 8.230 nan 0.000 0.590 27 K N 0.612 121.008 120.400 -0.007 0.000 2.262 27 K HA 0.077 4.396 4.320 -0.001 0.000 0.200 27 K C 0.583 177.166 176.600 -0.029 0.000 1.049 27 K CA 1.138 57.420 56.287 -0.009 0.000 0.979 27 K CB 0.103 32.598 32.500 -0.009 0.000 0.773 27 K HN 0.741 nan 8.250 nan 0.000 0.474 28 Q N -1.058 118.708 119.800 -0.056 0.000 2.397 28 Q HA 0.432 4.771 4.340 -0.001 0.000 0.275 28 Q C -1.422 174.484 176.000 -0.156 0.000 1.090 28 Q CA -0.883 54.846 55.803 -0.124 0.000 0.809 28 Q CB 2.332 31.002 28.738 -0.113 0.000 1.362 28 Q HN -0.040 nan 8.270 nan 0.000 0.431 29 F N 0.253 119.849 119.950 -0.591 0.000 2.578 29 F HA 0.525 5.052 4.527 -0.001 0.000 0.311 29 F C -1.098 174.335 175.800 -0.611 0.000 1.094 29 F CA -0.250 57.385 58.000 -0.609 0.000 0.923 29 F CB 2.353 40.906 39.000 -0.746 0.000 1.230 29 F HN 0.371 nan 8.300 nan 0.000 0.450 30 T N 4.751 118.750 114.554 -0.925 0.000 2.841 30 T HA 0.606 4.955 4.350 -0.001 0.000 0.283 30 T C -1.210 173.038 174.700 -0.755 0.000 1.000 30 T CA -0.554 61.163 62.100 -0.639 0.000 0.977 30 T CB 1.688 70.287 68.868 -0.449 0.000 0.979 30 T HN 0.344 nan 8.240 nan 0.000 0.446 31 V N 4.514 124.100 119.914 -0.545 0.000 2.435 31 V HA 0.459 4.579 4.120 -0.001 0.000 0.290 31 V C -0.221 175.581 176.094 -0.487 0.000 1.030 31 V CA -0.966 60.942 62.300 -0.655 0.000 0.881 31 V CB 1.504 32.666 31.823 -1.102 0.000 0.983 31 V HN 0.796 nan 8.190 nan 0.000 0.445 32 N N 4.336 122.786 118.700 -0.416 0.000 2.518 32 N HA 0.390 5.130 4.740 -0.001 0.000 0.254 32 N C -1.054 174.306 175.510 -0.249 0.000 0.979 32 N CA -0.491 52.391 53.050 -0.279 0.000 0.930 32 N CB 2.479 40.836 38.487 -0.217 0.000 1.152 32 N HN 0.468 nan 8.380 nan 0.000 0.505 33 L N 2.414 123.515 121.223 -0.203 0.000 2.312 33 L HA 0.443 4.783 4.340 -0.001 0.000 0.281 33 L C 0.249 177.095 176.870 -0.040 0.000 1.070 33 L CA -0.060 54.701 54.840 -0.132 0.000 0.805 33 L CB 0.995 43.011 42.059 -0.072 0.000 1.174 33 L HN 0.547 nan 8.230 nan 0.000 0.434 34 S N 2.809 118.507 115.700 -0.003 0.000 2.634 34 S HA 0.587 5.057 4.470 -0.001 0.000 0.296 34 S C -1.003 173.692 174.600 0.158 0.000 1.104 34 S CA -0.675 57.560 58.200 0.058 0.000 0.920 34 S CB 1.545 64.758 63.200 0.023 0.000 1.111 34 S HN 0.762 nan 8.310 nan 0.000 0.493 35 H N 1.920 121.034 119.070 0.073 0.000 2.953 35 H HA 0.517 5.073 4.556 -0.001 0.000 0.290 35 H C -2.936 172.441 175.328 0.082 0.000 1.113 35 H CA -2.063 54.057 56.048 0.120 0.000 1.454 35 H CB 1.149 31.000 29.762 0.148 0.000 1.525 35 H HN 0.465 nan 8.280 nan 0.000 0.505 36 P HA 0.201 nan 4.420 nan 0.000 0.267 36 P C 0.729 178.155 177.300 0.209 0.000 1.201 36 P CA 1.386 64.603 63.100 0.195 0.000 0.775 36 P CB 0.815 32.601 31.700 0.144 0.000 0.854 37 G N 2.779 111.629 108.800 0.083 0.000 2.545 37 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 37 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 37 G C -0.230 174.652 174.900 -0.030 0.000 1.314 37 G CA 0.210 45.338 45.100 0.047 0.000 0.906 37 G HN 0.601 nan 8.290 nan 0.000 0.563 38 N N -0.750 117.929 118.700 -0.036 0.000 2.217 38 N HA 0.324 5.063 4.740 -0.001 0.000 0.239 38 N C -0.052 175.420 175.510 -0.063 0.000 1.330 38 N CA -0.224 52.787 53.050 -0.065 0.000 0.838 38 N CB 0.417 38.885 38.487 -0.031 0.000 1.287 38 N HN 0.606 nan 8.380 nan 0.000 0.498 39 L N 1.662 122.854 121.223 -0.052 0.000 2.312 39 L HA 0.586 4.925 4.340 -0.001 0.000 0.281 39 L C -2.041 174.788 176.870 -0.068 0.000 1.070 39 L CA -1.814 53.008 54.840 -0.030 0.000 0.805 39 L CB 0.961 43.025 42.059 0.008 0.000 1.174 39 L HN -0.077 nan 8.230 nan 0.000 0.434 40 P HA 0.082 nan 4.420 nan 0.000 0.276 40 P C 0.146 177.449 177.300 0.005 0.000 1.261 40 P CA -0.673 62.407 63.100 -0.033 0.000 0.800 40 P CB 1.179 32.876 31.700 -0.006 0.000 1.066 41 K N 1.182 121.605 120.400 0.038 0.000 2.107 41 K HA -0.213 4.107 4.320 -0.001 0.000 0.211 41 K C 1.556 178.258 176.600 0.169 0.000 1.049 41 K CA 2.199 58.537 56.287 0.085 0.000 0.927 41 K CB -0.459 32.124 32.500 0.139 0.000 0.714 41 K HN 0.529 nan 8.250 nan 0.000 0.452 42 N N -0.162 118.655 118.700 0.194 0.000 2.550 42 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 42 N C 1.296 176.984 175.510 0.297 0.000 1.110 42 N CA 0.850 54.072 53.050 0.288 0.000 0.912 42 N CB 0.366 38.958 38.487 0.174 0.000 0.968 42 N HN 0.078 nan 8.380 nan 0.000 0.448 43 V N -0.290 119.713 119.914 0.149 0.000 2.996 43 V HA 0.197 4.317 4.120 -0.001 0.000 0.235 43 V C 0.847 176.903 176.094 -0.063 0.000 1.205 43 V CA 0.511 62.870 62.300 0.098 0.000 1.225 43 V CB 0.105 31.961 31.823 0.054 0.000 0.995 43 V HN 0.201 nan 8.190 nan 0.000 0.484 44 M N 1.356 120.828 119.600 -0.212 0.000 3.404 44 M HA 0.550 5.030 4.480 -0.001 0.000 0.398 44 M C 0.240 176.179 176.300 -0.601 0.000 1.599 44 M CA -0.487 54.583 55.300 -0.384 0.000 0.696 44 M CB 0.286 32.823 32.600 -0.105 0.000 1.427 44 M HN 0.186 nan 8.290 nan 0.000 0.502 45 G N 0.833 109.094 108.800 -0.899 0.000 2.398 45 G HA2 0.378 4.338 3.960 -0.001 0.000 0.246 45 G HA3 0.378 4.338 3.960 -0.001 0.000 0.246 45 G C -0.857 173.751 174.900 -0.486 0.000 1.289 45 G CA -0.022 44.798 45.100 -0.466 0.000 0.869 45 G HN 0.596 nan 8.290 nan 0.000 0.543 46 H N 1.146 120.245 119.070 0.049 0.000 2.679 46 H HA 0.340 4.896 4.556 -0.001 0.000 0.360 46 H C -0.031 175.434 175.328 0.228 0.000 1.105 46 H CA -0.809 55.328 56.048 0.147 0.000 1.196 46 H CB 2.276 32.085 29.762 0.078 0.000 1.636 46 H HN 0.705 nan 8.280 nan 0.000 0.531 47 N N 0.940 119.893 118.700 0.422 0.000 2.890 47 N HA 0.296 5.035 4.740 -0.001 0.000 0.317 47 N C -1.353 174.393 175.510 0.394 0.000 1.355 47 N CA -0.957 52.300 53.050 0.344 0.000 0.803 47 N CB 1.784 40.445 38.487 0.290 0.000 1.465 47 N HN 0.625 nan 8.380 nan 0.000 0.591 48 W N 0.137 121.490 121.300 0.088 0.000 2.830 48 W HA 0.675 5.335 4.660 -0.001 0.000 0.335 48 W C -2.153 174.347 176.519 -0.031 0.000 1.043 48 W CA -0.547 56.803 57.345 0.008 0.000 1.239 48 W CB 1.280 30.658 29.460 -0.136 0.000 1.378 48 W HN 0.324 nan 8.180 nan 0.000 0.456 49 V N 7.565 127.145 119.914 -0.557 0.000 2.577 49 V HA 0.402 4.522 4.120 -0.001 0.000 0.303 49 V C -0.944 174.563 176.094 -0.978 0.000 1.042 49 V CA -0.939 60.983 62.300 -0.630 0.000 0.872 49 V CB 1.526 32.938 31.823 -0.686 0.000 0.998 49 V HN 0.460 nan 8.190 nan 0.000 0.423 50 L N 5.562 126.360 121.223 -0.708 0.000 2.275 50 L HA 0.859 5.199 4.340 -0.001 0.000 0.288 50 L C 0.216 177.004 176.870 -0.137 0.000 1.046 50 L CA 0.818 55.361 54.840 -0.495 0.000 0.805 50 L CB 1.438 43.195 42.059 -0.503 0.000 1.193 50 L HN 0.915 nan 8.230 nan 0.000 0.426 51 S N 1.173 116.949 115.700 0.127 0.000 2.671 51 S HA 0.688 5.157 4.470 -0.001 0.000 0.277 51 S C -0.365 174.401 174.600 0.277 0.000 1.165 51 S CA -0.262 58.055 58.200 0.194 0.000 0.822 51 S CB 0.950 64.314 63.200 0.274 0.000 1.150 51 S HN 0.818 nan 8.310 nan 0.000 0.479 52 T N -0.828 113.871 114.554 0.240 0.000 2.926 52 T HA 0.508 4.857 4.350 -0.001 0.000 0.307 52 T C 1.688 176.420 174.700 0.052 0.000 1.059 52 T CA -0.190 62.007 62.100 0.162 0.000 1.122 52 T CB 0.397 69.296 68.868 0.051 0.000 0.972 52 T HN 1.360 nan 8.240 nan 0.000 0.545 53 A N 2.429 125.232 122.820 -0.028 0.000 1.997 53 A HA -0.023 4.296 4.320 -0.001 0.000 0.221 53 A C 2.613 180.141 177.584 -0.093 0.000 1.172 53 A CA 2.227 54.220 52.037 -0.074 0.000 0.645 53 A CB -1.524 17.419 19.000 -0.095 0.000 0.813 53 A HN 1.273 nan 8.150 nan 0.000 0.454 54 A N 0.147 122.925 122.820 -0.070 0.000 1.845 54 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 54 A C 1.706 179.256 177.584 -0.057 0.000 1.195 54 A CA 1.737 53.737 52.037 -0.061 0.000 0.616 54 A CB -0.634 18.338 19.000 -0.046 0.000 0.832 54 A HN 0.492 nan 8.150 nan 0.000 0.443 55 D N -0.676 119.708 120.400 -0.026 0.000 2.350 55 D HA -0.103 4.537 4.640 -0.001 0.000 0.216 55 D C 1.693 177.970 176.300 -0.039 0.000 0.968 55 D CA 0.856 54.850 54.000 -0.009 0.000 0.894 55 D CB -0.340 40.483 40.800 0.038 0.000 0.909 55 D HN 0.560 nan 8.370 nan 0.000 0.520 56 M N 0.650 120.170 119.600 -0.135 0.000 2.113 56 M HA -0.374 4.106 4.480 -0.001 0.000 0.255 56 M C 2.220 178.325 176.300 -0.326 0.000 1.073 56 M CA 1.850 56.911 55.300 -0.398 0.000 1.091 56 M CB 0.028 32.270 32.600 -0.596 0.000 1.309 56 M HN -0.138 nan 8.290 nan 0.000 0.407 57 Q N 0.031 119.704 119.800 -0.212 0.000 2.030 57 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 57 Q C 1.876 177.835 176.000 -0.068 0.000 0.986 57 Q CA 2.619 58.339 55.803 -0.138 0.000 0.843 57 Q CB -1.203 27.474 28.738 -0.101 0.000 0.904 57 Q HN 0.662 nan 8.270 nan 0.000 0.420 58 G N -0.428 108.347 108.800 -0.042 0.000 2.446 58 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 58 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 58 G C 1.508 176.424 174.900 0.028 0.000 1.168 58 G CA 1.174 46.270 45.100 -0.006 0.000 0.771 58 G HN 0.325 nan 8.290 nan 0.000 0.551 59 V N 0.356 120.310 119.914 0.067 0.000 2.407 59 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 59 V C 3.039 179.237 176.094 0.175 0.000 1.055 59 V CA 1.436 63.823 62.300 0.145 0.000 1.049 59 V CB -0.186 31.812 31.823 0.291 0.000 0.662 59 V HN 0.254 nan 8.190 nan 0.000 0.455 60 V N -0.310 119.701 119.914 0.160 0.000 2.295 60 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 60 V C 2.550 178.685 176.094 0.068 0.000 1.049 60 V CA 2.644 65.031 62.300 0.144 0.000 1.024 60 V CB -1.003 30.842 31.823 0.036 0.000 0.648 60 V HN 0.598 nan 8.190 nan 0.000 0.447 61 T N 0.129 114.700 114.554 0.029 0.000 2.622 61 T HA -0.230 4.120 4.350 -0.001 0.000 0.266 61 T C 1.587 176.304 174.700 0.028 0.000 1.047 61 T CA 2.103 64.212 62.100 0.015 0.000 1.159 61 T CB -0.466 68.401 68.868 -0.000 0.000 0.863 61 T HN 0.512 nan 8.240 nan 0.000 0.422 62 D N 0.482 120.902 120.400 0.033 0.000 2.219 62 D HA 0.061 4.700 4.640 -0.001 0.000 0.205 62 D C 2.218 178.546 176.300 0.047 0.000 0.970 62 D CA 0.863 54.881 54.000 0.031 0.000 0.851 62 D CB -0.603 40.210 40.800 0.023 0.000 0.943 62 D HN 0.442 nan 8.370 nan 0.000 0.488 63 G N 0.496 109.339 108.800 0.072 0.000 2.421 63 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 63 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 63 G C 1.512 176.515 174.900 0.173 0.000 1.171 63 G CA 0.475 45.639 45.100 0.107 0.000 0.775 63 G HN 0.191 nan 8.290 nan 0.000 0.543 64 M N 0.776 120.448 119.600 0.119 0.000 2.117 64 M HA 0.003 4.483 4.480 -0.001 0.000 0.262 64 M C 2.752 179.136 176.300 0.141 0.000 1.065 64 M CA 1.575 56.947 55.300 0.120 0.000 1.114 64 M CB -0.074 32.525 32.600 -0.001 0.000 1.361 64 M HN 0.302 nan 8.290 nan 0.000 0.408 65 A N -0.935 121.926 122.820 0.068 0.000 2.121 65 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 65 A C 1.921 179.508 177.584 0.004 0.000 1.154 65 A CA 1.705 53.760 52.037 0.031 0.000 0.679 65 A CB -0.538 18.471 19.000 0.015 0.000 0.795 65 A HN 0.564 nan 8.150 nan 0.000 0.458 66 S N -0.677 115.023 115.700 0.000 0.000 2.603 66 S HA 0.400 4.870 4.470 -0.001 0.000 0.220 66 S C 1.100 175.592 174.600 -0.179 0.000 0.967 66 S CA 0.504 58.666 58.200 -0.064 0.000 0.920 66 S CB -0.578 62.594 63.200 -0.046 0.000 0.773 66 S HN 1.577 nan 8.310 nan 0.000 0.529 67 G N 1.282 109.914 108.800 -0.281 0.000 2.846 67 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.660 67 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.660 67 G C 0.163 174.522 174.900 -0.901 0.000 1.464 67 G CA -0.191 44.607 45.100 -0.503 0.000 0.891 67 G HN 0.312 nan 8.290 nan 0.000 0.552 68 L N 0.512 121.231 121.223 -0.841 0.000 2.141 68 L HA 0.077 4.417 4.340 -0.001 0.000 0.209 68 L C 2.689 179.375 176.870 -0.307 0.000 1.094 68 L CA 2.786 57.216 54.840 -0.684 0.000 0.763 68 L CB -0.411 41.486 42.059 -0.270 0.000 0.908 68 L HN 0.794 nan 8.230 nan 0.000 0.437 69 D N -1.298 118.968 120.400 -0.223 0.000 2.264 69 D HA -0.184 4.455 4.640 -0.001 0.000 0.208 69 D C 0.966 177.207 176.300 -0.099 0.000 0.966 69 D CA 0.842 54.774 54.000 -0.115 0.000 0.864 69 D CB -0.294 40.454 40.800 -0.086 0.000 0.933 69 D HN 0.261 nan 8.370 nan 0.000 0.499 70 K N 0.768 121.079 120.400 -0.149 0.000 2.570 70 K HA 0.059 4.379 4.320 -0.001 0.000 0.210 70 K C -0.313 176.239 176.600 -0.080 0.000 1.048 70 K CA -0.351 55.879 56.287 -0.096 0.000 1.167 70 K CB 0.116 32.558 32.500 -0.097 0.000 0.892 70 K HN -0.091 nan 8.250 nan 0.000 0.480 71 D N 0.568 120.923 120.400 -0.075 0.000 2.792 71 D HA -0.232 4.407 4.640 -0.001 0.000 0.231 71 D C -0.691 175.690 176.300 0.134 0.000 1.160 71 D CA 0.742 54.769 54.000 0.045 0.000 0.697 71 D CB -1.596 39.275 40.800 0.118 0.000 1.070 71 D HN 0.345 nan 8.370 nan 0.000 0.426 72 Y N -2.576 117.718 120.300 -0.010 0.000 3.305 72 Y HA -0.269 4.280 4.550 -0.001 0.000 0.212 72 Y C 0.356 176.240 175.900 -0.028 0.000 1.248 72 Y CA 0.586 58.662 58.100 -0.040 0.000 1.359 72 Y CB -1.311 37.110 38.460 -0.065 0.000 1.407 72 Y HN 0.335 nan 8.280 nan 0.000 0.572 73 L N 0.228 121.480 121.223 0.048 0.000 2.516 73 L HA 0.263 4.603 4.340 -0.001 0.000 0.267 73 L C 0.073 176.913 176.870 -0.049 0.000 0.957 73 L CA -1.080 53.748 54.840 -0.019 0.000 0.860 73 L CB 1.964 43.950 42.059 -0.121 0.000 1.265 73 L HN 0.003 nan 8.230 nan 0.000 0.403 74 K N 4.323 124.703 120.400 -0.034 0.000 2.453 74 K HA 0.111 4.430 4.320 -0.001 0.000 0.280 74 K C -2.240 174.328 176.600 -0.052 0.000 1.045 74 K CA -1.077 55.190 56.287 -0.033 0.000 1.059 74 K CB 0.586 33.076 32.500 -0.017 0.000 0.901 74 K HN 0.183 nan 8.250 nan 0.000 0.475 75 P HA -0.089 nan 4.420 nan 0.000 0.263 75 P C -0.727 176.560 177.300 -0.021 0.000 1.175 75 P CA 0.490 63.572 63.100 -0.030 0.000 0.761 75 P CB 0.359 32.049 31.700 -0.016 0.000 0.794 76 D N -0.695 119.697 120.400 -0.013 0.000 3.077 76 D HA -0.191 4.448 4.640 -0.001 0.000 0.217 76 D C 0.043 176.340 176.300 -0.005 0.000 1.162 76 D CA 0.984 54.983 54.000 -0.000 0.000 0.943 76 D CB -1.195 39.608 40.800 0.005 0.000 1.122 76 D HN 0.486 nan 8.370 nan 0.000 0.413 77 D N 0.808 121.196 120.400 -0.021 0.000 2.422 77 D HA 0.034 4.674 4.640 -0.001 0.000 0.263 77 D C 1.408 177.707 176.300 -0.001 0.000 1.334 77 D CA 0.811 54.803 54.000 -0.013 0.000 1.105 77 D CB 0.262 41.045 40.800 -0.029 0.000 1.107 77 D HN 0.239 nan 8.370 nan 0.000 0.522 78 S N 3.728 119.435 115.700 0.011 0.000 2.413 78 S HA -0.304 4.166 4.470 -0.001 0.000 0.237 78 S C 1.823 176.439 174.600 0.026 0.000 1.044 78 S CA 0.835 59.047 58.200 0.021 0.000 1.024 78 S CB -0.172 63.041 63.200 0.021 0.000 0.829 78 S HN 0.534 nan 8.310 nan 0.000 0.475 79 R N 0.730 121.246 120.500 0.027 0.000 2.105 79 R HA 0.034 4.373 4.340 -0.001 0.000 0.239 79 R C 0.233 176.559 176.300 0.044 0.000 1.135 79 R CA 1.024 57.148 56.100 0.041 0.000 0.967 79 R CB -0.616 29.712 30.300 0.047 0.000 0.861 79 R HN 0.320 nan 8.270 nan 0.000 0.442 80 V N 2.313 122.241 119.914 0.024 0.000 2.421 80 V HA -0.027 4.093 4.120 -0.001 0.000 0.271 80 V C 1.525 177.621 176.094 0.003 0.000 1.031 80 V CA 0.370 62.672 62.300 0.002 0.000 1.032 80 V CB 0.840 32.638 31.823 -0.041 0.000 1.009 80 V HN 0.223 nan 8.190 nan 0.000 0.477 81 I N 3.653 124.198 120.570 -0.041 0.000 2.353 81 I HA 0.133 4.302 4.170 -0.001 0.000 0.248 81 I C 1.111 177.178 176.117 -0.084 0.000 1.119 81 I CA 1.306 62.553 61.300 -0.089 0.000 1.417 81 I CB 0.064 37.931 38.000 -0.222 0.000 1.078 81 I HN 0.729 nan 8.210 nan 0.000 0.421 82 A N -0.183 122.592 122.820 -0.074 0.000 2.608 82 A HA 0.687 5.006 4.320 -0.001 0.000 0.292 82 A C -1.373 176.315 177.584 0.173 0.000 1.066 82 A CA -0.465 51.599 52.037 0.045 0.000 0.676 82 A CB 0.982 19.938 19.000 -0.074 0.000 1.277 82 A HN 0.479 nan 8.150 nan 0.000 0.413 83 H N -1.682 117.467 119.070 0.132 0.000 3.068 83 H HA 0.742 5.297 4.556 -0.001 0.000 0.342 83 H C -0.095 175.342 175.328 0.183 0.000 1.284 83 H CA -0.163 55.972 56.048 0.145 0.000 1.181 83 H CB 0.796 30.576 29.762 0.030 0.000 1.898 83 H HN 0.932 nan 8.280 nan 0.000 0.540 84 T N -0.531 114.119 114.554 0.160 0.000 2.924 84 T HA 0.508 4.857 4.350 -0.001 0.000 0.301 84 T C 0.009 174.779 174.700 0.116 0.000 1.120 84 T CA -0.988 61.143 62.100 0.052 0.000 0.940 84 T CB 0.629 69.569 68.868 0.120 0.000 1.591 84 T HN 0.523 nan 8.240 nan 0.000 0.578 85 K N -0.411 120.062 120.400 0.121 0.000 2.245 85 K HA 0.602 4.921 4.320 -0.001 0.000 0.234 85 K C -0.731 175.985 176.600 0.193 0.000 1.021 85 K CA -1.156 55.230 56.287 0.165 0.000 0.898 85 K CB 0.798 33.365 32.500 0.111 0.000 1.163 85 K HN 0.527 nan 8.250 nan 0.000 0.459 86 L N 2.132 123.477 121.223 0.203 0.000 2.290 86 L HA 0.359 4.698 4.340 -0.001 0.000 0.284 86 L C -0.253 176.734 176.870 0.195 0.000 1.078 86 L CA -0.068 54.912 54.840 0.234 0.000 0.815 86 L CB 0.034 42.263 42.059 0.283 0.000 1.162 86 L HN 0.539 nan 8.230 nan 0.000 0.435 87 I N 1.321 122.017 120.570 0.210 0.000 2.863 87 I HA 0.934 5.103 4.170 -0.001 0.000 0.311 87 I C 0.351 176.616 176.117 0.248 0.000 1.026 87 I CA -0.780 60.640 61.300 0.200 0.000 1.077 87 I CB 1.759 39.879 38.000 0.201 0.000 1.262 87 I HN 0.587 nan 8.210 nan 0.000 0.461 88 G N 0.987 109.883 108.800 0.160 0.000 2.644 88 G HA2 0.553 4.512 3.960 -0.001 0.000 0.307 88 G HA3 0.553 4.512 3.960 -0.001 0.000 0.307 88 G C -0.673 174.097 174.900 -0.215 0.000 1.250 88 G CA -0.746 44.368 45.100 0.023 0.000 0.996 88 G HN 0.877 nan 8.290 nan 0.000 0.489 89 S N -1.087 114.276 115.700 -0.563 0.000 2.568 89 S HA 0.412 4.881 4.470 -0.001 0.000 0.282 89 S C 1.498 175.971 174.600 -0.210 0.000 1.338 89 S CA 0.593 58.424 58.200 -0.615 0.000 1.045 89 S CB 1.037 63.941 63.200 -0.492 0.000 0.873 89 S HN 2.426 nan 8.310 nan 0.000 0.516 90 G N 1.012 109.739 108.800 -0.121 0.000 2.189 90 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.267 90 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.267 90 G C -0.123 174.772 174.900 -0.007 0.000 0.975 90 G CA 0.522 45.599 45.100 -0.039 0.000 0.644 90 G HN 0.818 nan 8.290 nan 0.000 0.537 91 E N -0.268 119.938 120.200 0.010 0.000 2.280 91 E HA 0.645 4.994 4.350 -0.001 0.000 0.264 91 E C -0.009 176.627 176.600 0.060 0.000 1.064 91 E CA -0.532 55.889 56.400 0.036 0.000 0.900 91 E CB 1.115 30.845 29.700 0.050 0.000 1.123 91 E HN 0.155 nan 8.360 nan 0.000 0.418 92 K N 0.910 121.333 120.400 0.039 0.000 2.426 92 K HA 0.408 4.728 4.320 -0.001 0.000 0.251 92 K C -2.022 174.587 176.600 0.016 0.000 0.941 92 K CA -0.483 55.818 56.287 0.022 0.000 0.808 92 K CB 1.835 34.334 32.500 -0.003 0.000 1.265 92 K HN 0.390 nan 8.250 nan 0.000 0.432 93 D N 0.640 121.040 120.400 -0.001 0.000 2.769 93 D HA 0.470 5.109 4.640 -0.001 0.000 0.219 93 D C -1.611 174.653 176.300 -0.060 0.000 1.245 93 D CA -0.211 53.779 54.000 -0.016 0.000 0.801 93 D CB 1.724 42.533 40.800 0.016 0.000 1.598 93 D HN 0.453 nan 8.370 nan 0.000 0.485 94 S N 0.556 116.205 115.700 -0.084 0.000 2.671 94 S HA 0.881 5.350 4.470 -0.001 0.000 0.299 94 S C -1.396 173.132 174.600 -0.120 0.000 1.116 94 S CA -0.786 57.331 58.200 -0.139 0.000 0.912 94 S CB 2.033 65.142 63.200 -0.151 0.000 1.130 94 S HN 0.521 nan 8.310 nan 0.000 0.501 95 V N 0.971 120.800 119.914 -0.142 0.000 3.120 95 V HA 0.747 4.866 4.120 -0.001 0.000 0.303 95 V C -1.568 174.485 176.094 -0.068 0.000 1.238 95 V CA -0.201 62.058 62.300 -0.068 0.000 1.008 95 V CB 2.343 34.163 31.823 -0.005 0.000 1.064 95 V HN 0.944 nan 8.190 nan 0.000 0.434 96 T N 6.473 121.010 114.554 -0.028 0.000 2.841 96 T HA 0.797 5.146 4.350 -0.001 0.000 0.283 96 T C -0.908 173.835 174.700 0.073 0.000 1.000 96 T CA -0.129 61.922 62.100 -0.082 0.000 0.977 96 T CB 1.125 69.927 68.868 -0.111 0.000 0.979 96 T HN 0.806 nan 8.240 nan 0.000 0.446 97 F N -0.729 119.235 119.950 0.024 0.000 2.620 97 F HA 0.767 5.294 4.527 -0.001 0.000 0.320 97 F C -0.871 174.958 175.800 0.048 0.000 1.069 97 F CA -1.476 56.550 58.000 0.045 0.000 0.953 97 F CB 0.839 39.886 39.000 0.078 0.000 1.322 97 F HN 0.196 nan 8.300 nan 0.000 0.479 98 D N 1.306 121.836 120.400 0.217 0.000 2.308 98 D HA 0.226 4.865 4.640 -0.001 0.000 0.251 98 D C 1.082 177.510 176.300 0.213 0.000 1.127 98 D CA -0.289 53.785 54.000 0.123 0.000 0.876 98 D CB 2.182 43.044 40.800 0.104 0.000 1.176 98 D HN 0.463 nan 8.370 nan 0.000 0.446 99 V N 2.061 122.035 119.914 0.100 0.000 2.913 99 V HA -0.200 3.920 4.120 -0.001 0.000 0.260 99 V C 2.111 178.268 176.094 0.105 0.000 1.098 99 V CA 1.730 64.101 62.300 0.117 0.000 1.121 99 V CB -0.612 31.228 31.823 0.029 0.000 0.714 99 V HN 0.573 nan 8.190 nan 0.000 0.487 100 S N -0.084 115.669 115.700 0.088 0.000 2.507 100 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 100 S C 1.692 176.340 174.600 0.080 0.000 0.988 100 S CA 0.766 59.010 58.200 0.074 0.000 0.944 100 S CB -0.348 62.887 63.200 0.059 0.000 0.762 100 S HN 0.648 nan 8.310 nan 0.000 0.526 101 K N 0.733 121.189 120.400 0.094 0.000 2.366 101 K HA 0.206 4.526 4.320 -0.001 0.000 0.198 101 K C -0.017 176.610 176.600 0.046 0.000 1.044 101 K CA 0.375 56.703 56.287 0.069 0.000 0.973 101 K CB -0.161 32.378 32.500 0.065 0.000 0.767 101 K HN 0.409 nan 8.250 nan 0.000 0.475 102 L N 2.664 123.909 121.223 0.036 0.000 2.259 102 L HA 0.232 4.572 4.340 -0.001 0.000 0.288 102 L C -0.131 176.846 176.870 0.178 0.000 1.051 102 L CA -0.754 54.090 54.840 0.007 0.000 0.824 102 L CB 0.732 42.712 42.059 -0.130 0.000 1.206 102 L HN 0.003 nan 8.230 nan 0.000 0.429 103 K N 2.683 123.260 120.400 0.296 0.000 2.350 103 K HA 0.082 4.402 4.320 -0.001 0.000 0.279 103 K C 0.016 176.749 176.600 0.222 0.000 1.027 103 K CA -0.460 55.953 56.287 0.210 0.000 0.969 103 K CB 1.018 33.612 32.500 0.156 0.000 0.954 103 K HN 0.386 nan 8.250 nan 0.000 0.474 104 E N 2.890 123.168 120.200 0.130 0.000 2.324 104 E HA 0.180 4.529 4.350 -0.001 0.000 0.271 104 E C 0.584 177.215 176.600 0.052 0.000 1.028 104 E CA 1.359 57.818 56.400 0.097 0.000 0.890 104 E CB 0.439 30.179 29.700 0.066 0.000 1.004 104 E HN 0.792 nan 8.360 nan 0.000 0.431 105 G N 3.552 112.370 108.800 0.029 0.000 2.175 105 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 105 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 105 G C 0.158 175.010 174.900 -0.080 0.000 0.982 105 G CA 0.205 45.295 45.100 -0.017 0.000 0.641 105 G HN 0.577 nan 8.290 nan 0.000 0.527 106 E N 0.194 120.298 120.200 -0.159 0.000 2.214 106 E HA 0.558 4.907 4.350 -0.001 0.000 0.274 106 E C 0.217 176.478 176.600 -0.566 0.000 0.977 106 E CA -0.663 55.532 56.400 -0.342 0.000 0.827 106 E CB 0.727 30.192 29.700 -0.391 0.000 1.130 106 E HN 0.403 nan 8.360 nan 0.000 0.394 107 Q N 1.872 121.392 119.800 -0.466 0.000 2.288 107 Q HA 0.252 4.592 4.340 -0.001 0.000 0.254 107 Q C -1.375 174.318 176.000 -0.511 0.000 0.932 107 Q CA -0.094 55.494 55.803 -0.359 0.000 0.902 107 Q CB 0.903 29.533 28.738 -0.180 0.000 1.203 107 Q HN 0.383 nan 8.270 nan 0.000 0.415 108 Y N 1.105 121.418 120.300 0.022 0.000 2.425 108 Y HA 0.448 4.998 4.550 -0.001 0.000 0.344 108 Y C -0.175 175.750 175.900 0.041 0.000 0.969 108 Y CA -0.924 57.196 58.100 0.034 0.000 1.052 108 Y CB 1.426 39.919 38.460 0.055 0.000 1.215 108 Y HN 0.445 nan 8.280 nan 0.000 0.451 109 M N 3.957 123.677 119.600 0.200 0.000 2.644 109 M HA 0.493 4.973 4.480 -0.001 0.000 0.316 109 M C -0.963 175.478 176.300 0.236 0.000 1.200 109 M CA -0.893 54.476 55.300 0.115 0.000 0.944 109 M CB 1.689 34.275 32.600 -0.023 0.000 1.691 109 M HN 0.631 nan 8.290 nan 0.000 0.471 110 F N 1.298 121.319 119.950 0.119 0.000 2.551 110 F HA 0.928 5.455 4.527 -0.001 0.000 0.316 110 F C -1.325 174.571 175.800 0.159 0.000 1.089 110 F CA -1.412 56.474 58.000 -0.190 0.000 0.915 110 F CB 1.242 39.971 39.000 -0.452 0.000 1.186 110 F HN 0.517 nan 8.300 nan 0.000 0.456 111 F N 0.586 120.519 119.950 -0.028 0.000 2.807 111 F HA 0.593 5.119 4.527 -0.001 0.000 0.316 111 F C -1.792 174.156 175.800 0.247 0.000 1.162 111 F CA -2.101 55.987 58.000 0.146 0.000 0.910 111 F CB 0.481 39.482 39.000 0.002 0.000 1.314 111 F HN 0.833 nan 8.300 nan 0.000 0.454 112 C N 1.723 121.284 119.300 0.436 0.000 2.303 112 C HA 0.616 5.076 4.460 -0.001 0.000 0.326 112 C C 1.375 176.546 174.990 0.302 0.000 1.285 112 C CA 0.580 59.819 59.018 0.368 0.000 1.675 112 C CB 0.407 28.405 27.740 0.431 0.000 2.289 112 C HN 1.015 nan 8.230 nan 0.000 0.512 113 T N 2.015 116.691 114.554 0.203 0.000 3.107 113 T HA 0.133 4.482 4.350 -0.001 0.000 0.249 113 T C 0.354 175.030 174.700 -0.041 0.000 1.096 113 T CA -0.120 62.071 62.100 0.152 0.000 1.012 113 T CB -0.297 68.652 68.868 0.135 0.000 0.977 113 T HN 0.591 nan 8.240 nan 0.000 0.527 114 F N 3.923 123.710 119.950 -0.272 0.000 2.608 114 F HA 0.279 4.806 4.527 -0.001 0.000 0.380 114 F C -2.139 173.297 175.800 -0.607 0.000 1.083 114 F CA -2.351 55.219 58.000 -0.716 0.000 1.266 114 F CB 0.285 38.776 39.000 -0.849 0.000 1.076 114 F HN -0.029 nan 8.300 nan 0.000 0.574 115 P HA 0.011 nan 4.420 nan 0.000 0.257 115 P C 0.554 177.853 177.300 -0.002 0.000 1.153 115 P CA 1.949 64.856 63.100 -0.323 0.000 0.762 115 P CB 0.078 31.530 31.700 -0.415 0.000 0.743 116 G N 2.448 111.277 108.800 0.047 0.000 2.363 116 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.238 116 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.238 116 G C 1.236 176.251 174.900 0.192 0.000 1.062 116 G CA 0.423 45.597 45.100 0.124 0.000 0.629 116 G HN 0.656 nan 8.290 nan 0.000 0.514 117 H N 1.097 120.205 119.070 0.062 0.000 2.353 117 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 117 H C 2.948 178.256 175.328 -0.034 0.000 1.090 117 H CA 1.700 57.765 56.048 0.028 0.000 1.327 117 H CB -0.014 29.811 29.762 0.104 0.000 1.383 117 H HN 0.665 nan 8.280 nan 0.000 0.508 118 S N 0.889 116.667 115.700 0.131 0.000 2.584 118 S HA -0.008 4.462 4.470 -0.001 0.000 0.240 118 S C 2.109 176.692 174.600 -0.029 0.000 0.975 118 S CA 0.460 58.693 58.200 0.055 0.000 0.949 118 S CB -0.121 63.134 63.200 0.092 0.000 0.761 118 S HN 0.430 nan 8.310 nan 0.000 0.536 119 A N 1.609 124.413 122.820 -0.026 0.000 1.930 119 A HA 0.247 4.567 4.320 -0.001 0.000 0.217 119 A C 2.142 179.681 177.584 -0.075 0.000 1.175 119 A CA 1.249 53.257 52.037 -0.048 0.000 0.627 119 A CB -0.383 18.599 19.000 -0.030 0.000 0.815 119 A HN 0.632 nan 8.150 nan 0.000 0.443 120 L N -1.717 119.443 121.223 -0.105 0.000 2.717 120 L HA 0.218 4.557 4.340 -0.001 0.000 0.239 120 L C -0.024 176.708 176.870 -0.230 0.000 1.086 120 L CA 0.023 54.777 54.840 -0.142 0.000 0.897 120 L CB 0.040 42.007 42.059 -0.153 0.000 1.214 120 L HN 0.229 nan 8.230 nan 0.000 0.508 121 E N 3.183 123.191 120.200 -0.321 0.000 2.103 121 E HA 0.330 4.680 4.350 -0.001 0.000 0.254 121 E C -0.522 175.965 176.600 -0.189 0.000 0.940 121 E CA -0.124 55.877 56.400 -0.665 0.000 0.771 121 E CB 1.287 30.280 29.700 -1.179 0.000 1.153 121 E HN 0.030 nan 8.360 nan 0.000 0.428 122 K N 1.559 121.917 120.400 -0.069 0.000 2.625 122 K HA 0.647 4.967 4.320 -0.001 0.000 0.284 122 K C -1.372 175.021 176.600 -0.344 0.000 0.984 122 K CA -0.517 55.708 56.287 -0.103 0.000 0.865 122 K CB 2.164 34.599 32.500 -0.109 0.000 1.468 122 K HN 0.552 nan 8.250 nan 0.000 0.407 123 G N 0.558 108.943 108.800 -0.691 0.000 2.338 123 G HA2 0.294 4.254 3.960 -0.001 0.000 0.295 123 G HA3 0.294 4.254 3.960 -0.001 0.000 0.295 123 G C -1.310 173.208 174.900 -0.635 0.000 1.461 123 G CA -0.328 44.336 45.100 -0.726 0.000 0.817 123 G HN 0.704 nan 8.290 nan 0.000 0.556 124 T N -1.592 112.891 114.554 -0.119 0.000 2.907 124 T HA 0.688 5.037 4.350 -0.001 0.000 0.284 124 T C -0.315 174.596 174.700 0.351 0.000 1.004 124 T CA -0.581 61.586 62.100 0.112 0.000 1.063 124 T CB 2.029 70.951 68.868 0.090 0.000 0.992 124 T HN 0.913 nan 8.240 nan 0.000 0.483 125 L N 2.443 123.868 121.223 0.336 0.000 2.342 125 L HA 0.498 4.838 4.340 -0.001 0.000 0.276 125 L C -0.549 176.486 176.870 0.275 0.000 0.997 125 L CA -0.312 54.728 54.840 0.334 0.000 0.838 125 L CB 1.493 43.761 42.059 0.348 0.000 1.224 125 L HN 0.903 nan 8.230 nan 0.000 0.416 126 T N 5.412 120.075 114.554 0.181 0.000 2.756 126 T HA 0.418 4.768 4.350 -0.001 0.000 0.290 126 T C 0.042 174.797 174.700 0.093 0.000 0.985 126 T CA -0.427 61.756 62.100 0.138 0.000 0.955 126 T CB 0.883 69.808 68.868 0.095 0.000 0.930 126 T HN 0.379 nan 8.240 nan 0.000 0.451 127 L N 4.318 125.612 121.223 0.118 0.000 2.380 127 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 127 L C 0.612 177.511 176.870 0.048 0.000 1.138 127 L CA -0.070 54.807 54.840 0.062 0.000 0.832 127 L CB 0.550 42.666 42.059 0.095 0.000 1.124 127 L HN 0.723 nan 8.230 nan 0.000 0.454 128 K N 0.000 120.415 120.400 0.024 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.515 32.500 0.025 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543