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 2iwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGGSAL MKGTLTLK 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 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 E N 0.105 120.286 120.200 -0.033 0.000 2.392 2 E HA 0.312 4.192 4.350 -0.783 0.000 0.256 2 E C 0.644 177.227 176.600 -0.029 0.000 1.145 2 E CA 0.709 57.109 56.400 0.002 0.000 0.929 2 E CB 0.551 30.265 29.700 0.023 0.000 0.998 2 E HN 1.342 nan 8.360 nan 0.000 0.442 3 c N 0.528 119.162 118.600 0.057 0.000 4.497 3 c HA -0.133 3.967 4.570 -0.783 0.000 0.268 3 c C 0.500 174.239 174.090 -0.585 0.000 1.343 3 c CA 0.866 57.176 56.329 -0.032 0.000 1.742 3 c CB -3.169 39.314 42.510 -0.046 0.000 1.450 3 c HN 0.895 nan 8.230 nan 0.000 0.733 4 S N -1.955 113.383 115.700 -0.603 0.000 2.607 4 S HA 0.843 4.843 4.470 -0.783 0.000 0.273 4 S C -1.193 173.079 174.600 -0.546 0.000 1.148 4 S CA -0.132 57.557 58.200 -0.852 0.000 0.833 4 S CB 2.390 65.292 63.200 -0.497 0.000 1.130 4 S HN 1.517 nan 8.310 nan 0.000 0.470 5 V N 0.961 120.569 119.914 -0.510 0.000 2.817 5 V HA 0.506 4.156 4.120 -0.783 0.000 0.303 5 V C -2.044 173.886 176.094 -0.272 0.000 1.151 5 V CA -0.595 61.552 62.300 -0.254 0.000 0.929 5 V CB 2.068 33.838 31.823 -0.088 0.000 1.030 5 V HN 1.034 nan 8.190 nan 0.000 0.427 6 D N 5.380 125.670 120.400 -0.184 0.000 2.264 6 D HA 0.568 4.738 4.640 -0.783 0.000 0.250 6 D C -0.330 175.887 176.300 -0.139 0.000 1.113 6 D CA 0.493 54.399 54.000 -0.157 0.000 0.871 6 D CB 1.956 42.695 40.800 -0.101 0.000 1.167 6 D HN 0.668 nan 8.370 nan 0.000 0.447 7 I N 0.672 121.157 120.570 -0.143 0.000 2.656 7 I HA 0.244 3.944 4.170 -0.783 0.000 0.292 7 I C -1.498 174.636 176.117 0.027 0.000 1.144 7 I CA -0.567 60.680 61.300 -0.088 0.000 1.038 7 I CB 1.572 39.428 38.000 -0.241 0.000 1.244 7 I HN 0.147 nan 8.210 nan 0.000 0.420 8 Q N 4.855 124.718 119.800 0.104 0.000 2.342 8 Q HA 0.625 4.495 4.340 -0.783 0.000 0.267 8 Q C -0.617 175.454 176.000 0.119 0.000 1.038 8 Q CA -0.957 54.906 55.803 0.101 0.000 0.832 8 Q CB 2.368 31.134 28.738 0.048 0.000 1.323 8 Q HN 0.820 nan 8.270 nan 0.000 0.448 9 G N 1.939 110.718 108.800 -0.035 0.000 2.422 9 G HA2 0.417 3.907 3.960 -0.783 0.000 0.317 9 G HA3 0.417 3.907 3.960 -0.783 0.000 0.317 9 G C -0.652 173.976 174.900 -0.454 0.000 1.210 9 G CA -0.452 44.386 45.100 -0.436 0.000 0.930 9 G HN 0.630 nan 8.290 nan 0.000 0.468 10 N N 0.664 119.161 118.700 -0.337 0.000 2.530 10 N HA 0.255 4.526 4.740 -0.783 0.000 0.283 10 N C 0.086 175.580 175.510 -0.028 0.000 1.238 10 N CA -1.079 51.869 53.050 -0.170 0.000 0.971 10 N CB 0.910 39.356 38.487 -0.068 0.000 1.195 10 N HN 0.139 nan 8.380 nan 0.000 0.583 11 D N -1.261 119.170 120.400 0.052 0.000 2.390 11 D HA -0.072 4.099 4.640 -0.783 0.000 0.235 11 D C 0.381 176.705 176.300 0.040 0.000 1.040 11 D CA 0.896 54.949 54.000 0.088 0.000 0.923 11 D CB -0.013 40.837 40.800 0.082 0.000 0.886 11 D HN 0.555 nan 8.370 nan 0.000 0.532 12 Q N -0.732 119.072 119.800 0.006 0.000 2.194 12 Q HA 0.242 4.112 4.340 -0.783 0.000 0.214 12 Q C 0.383 176.359 176.000 -0.039 0.000 0.838 12 Q CA -0.030 55.766 55.803 -0.012 0.000 0.972 12 Q CB 0.098 28.825 28.738 -0.019 0.000 1.131 12 Q HN 0.045 nan 8.270 nan 0.000 0.498 13 M N 0.364 119.931 119.600 -0.054 0.000 2.537 13 M HA -0.302 3.708 4.480 -0.783 0.000 0.205 13 M C -1.071 175.080 176.300 -0.248 0.000 0.450 13 M CA 0.848 56.065 55.300 -0.138 0.000 0.553 13 M CB -1.833 30.734 32.600 -0.055 0.000 2.046 13 M HN 0.217 nan 8.290 nan 0.000 0.797 14 Q N -0.175 119.463 119.800 -0.269 0.000 2.333 14 Q HA 0.644 4.514 4.340 -0.783 0.000 0.267 14 Q C -0.672 175.176 176.000 -0.253 0.000 1.012 14 Q CA -0.637 55.050 55.803 -0.192 0.000 0.824 14 Q CB 1.558 30.255 28.738 -0.069 0.000 1.290 14 Q HN 0.150 nan 8.270 nan 0.000 0.449 15 F N 2.209 122.140 119.950 -0.032 0.000 2.399 15 F HA 0.061 4.122 4.527 -0.776 0.000 0.342 15 F C 1.489 177.323 175.800 0.055 0.000 1.106 15 F CA -0.654 57.370 58.000 0.042 0.000 1.196 15 F CB 0.619 39.761 39.000 0.237 0.000 1.163 15 F HN 0.590 nan 8.300 nan 0.000 0.547 16 N N -0.278 118.575 118.700 0.256 0.000 2.521 16 N HA -0.063 4.207 4.740 -0.783 0.000 0.188 16 N C 0.103 175.705 175.510 0.153 0.000 1.146 16 N CA 0.441 53.579 53.050 0.147 0.000 0.893 16 N CB -0.073 38.467 38.487 0.088 0.000 0.975 16 N HN 0.542 nan 8.380 nan 0.000 0.451 17 T N -0.616 114.074 114.554 0.226 0.000 2.894 17 T HA 0.397 4.277 4.350 -0.783 0.000 0.309 17 T C -0.907 174.011 174.700 0.364 0.000 1.208 17 T CA -0.729 61.502 62.100 0.217 0.000 1.016 17 T CB 1.036 69.992 68.868 0.146 0.000 1.192 17 T HN 0.224 nan 8.240 nan 0.000 0.491 18 N N 1.432 120.316 118.700 0.307 0.000 2.143 18 N HA 0.423 4.693 4.740 -0.783 0.000 0.222 18 N C -0.412 175.264 175.510 0.276 0.000 1.264 18 N CA -0.084 53.148 53.050 0.303 0.000 0.897 18 N CB 1.050 39.619 38.487 0.136 0.000 1.092 18 N HN 0.685 nan 8.380 nan 0.000 0.516 19 A N 0.782 123.788 122.820 0.309 0.000 2.411 19 A HA 0.647 4.497 4.320 -0.783 0.000 0.285 19 A C -1.079 176.662 177.584 0.261 0.000 1.129 19 A CA -0.597 51.599 52.037 0.265 0.000 0.736 19 A CB 0.546 19.634 19.000 0.147 0.000 1.186 19 A HN 0.220 nan 8.150 nan 0.000 0.445 20 I N 2.118 122.880 120.570 0.320 0.000 2.359 20 I HA 0.353 4.053 4.170 -0.783 0.000 0.294 20 I C -0.002 176.171 176.117 0.093 0.000 0.987 20 I CA -0.172 61.226 61.300 0.163 0.000 1.225 20 I CB 2.166 40.231 38.000 0.109 0.000 1.366 20 I HN 0.537 nan 8.210 nan 0.000 0.466 21 T N 5.748 120.321 114.554 0.031 0.000 2.771 21 T HA 0.399 4.279 4.350 -0.783 0.000 0.281 21 T C -0.236 174.378 174.700 -0.144 0.000 0.982 21 T CA -0.424 61.665 62.100 -0.018 0.000 0.978 21 T CB 1.629 70.507 68.868 0.017 0.000 0.930 21 T HN 0.151 nan 8.240 nan 0.000 0.447 22 V N 3.849 123.616 119.914 -0.246 0.000 2.370 22 V HA 0.215 3.866 4.120 -0.783 0.000 0.279 22 V C 0.378 176.377 176.094 -0.159 0.000 1.029 22 V CA -0.901 61.145 62.300 -0.424 0.000 0.870 22 V CB 1.501 32.950 31.823 -0.624 0.000 0.984 22 V HN 0.836 nan 8.190 nan 0.000 0.451 23 D N 4.231 124.592 120.400 -0.066 0.000 2.412 23 D HA -0.015 4.155 4.640 -0.783 0.000 0.257 23 D C 1.243 177.534 176.300 -0.014 0.000 1.217 23 D CA 0.259 54.252 54.000 -0.011 0.000 0.897 23 D CB 0.838 41.654 40.800 0.027 0.000 1.132 23 D HN 0.587 nan 8.370 nan 0.000 0.493 24 K N 1.947 122.343 120.400 -0.008 0.000 2.259 24 K HA -0.242 3.608 4.320 -0.783 0.000 0.206 24 K C 1.329 177.932 176.600 0.004 0.000 1.044 24 K CA 1.756 58.044 56.287 0.001 0.000 0.931 24 K CB 0.050 32.555 32.500 0.009 0.000 0.726 24 K HN 0.388 nan 8.250 nan 0.000 0.467 25 S N -1.011 114.692 115.700 0.005 0.000 2.572 25 S HA 0.142 4.143 4.470 -0.783 0.000 0.228 25 S C 0.242 174.844 174.600 0.004 0.000 0.963 25 S CA -0.831 57.372 58.200 0.005 0.000 0.939 25 S CB -0.379 62.824 63.200 0.005 0.000 0.804 25 S HN 0.198 nan 8.310 nan 0.000 0.480 26 c N 2.585 121.190 118.600 0.008 0.000 2.585 26 c HA 0.368 4.468 4.570 -0.783 0.000 0.406 26 c C 1.869 175.953 174.090 -0.009 0.000 1.312 26 c CA -0.490 55.844 56.329 0.008 0.000 1.924 26 c CB 0.525 43.065 42.510 0.050 0.000 2.578 26 c HN 0.712 nan 8.230 nan 0.000 0.580 27 K N 1.489 121.877 120.400 -0.019 0.000 2.031 27 K HA -0.041 3.809 4.320 -0.783 0.000 0.205 27 K C 0.594 177.168 176.600 -0.043 0.000 1.049 27 K CA 1.351 57.624 56.287 -0.023 0.000 0.939 27 K CB 0.154 32.641 32.500 -0.022 0.000 0.717 27 K HN 0.753 nan 8.250 nan 0.000 0.438 28 Q N -0.964 118.794 119.800 -0.072 0.000 2.433 28 Q HA 0.331 4.201 4.340 -0.783 0.000 0.279 28 Q C -1.664 174.230 176.000 -0.176 0.000 1.105 28 Q CA -0.890 54.829 55.803 -0.140 0.000 0.815 28 Q CB 2.077 30.736 28.738 -0.132 0.000 1.403 28 Q HN 0.035 nan 8.270 nan 0.000 0.435 29 F N 0.133 119.711 119.950 -0.620 0.000 2.540 29 F HA 0.483 4.526 4.527 -0.806 0.000 0.317 29 F C -0.943 174.490 175.800 -0.613 0.000 1.104 29 F CA -0.241 57.363 58.000 -0.660 0.000 0.913 29 F CB 2.199 40.698 39.000 -0.834 0.000 1.170 29 F HN 0.310 nan 8.300 nan 0.000 0.450 30 T N 4.938 118.874 114.554 -1.030 0.000 2.824 30 T HA 0.555 4.435 4.350 -0.783 0.000 0.282 30 T C -1.172 173.078 174.700 -0.751 0.000 0.993 30 T CA -0.549 61.154 62.100 -0.660 0.000 0.967 30 T CB 1.567 70.154 68.868 -0.469 0.000 0.960 30 T HN 0.317 nan 8.240 nan 0.000 0.441 31 V N 4.730 124.349 119.914 -0.491 0.000 2.370 31 V HA 0.395 4.045 4.120 -0.783 0.000 0.283 31 V C -0.298 175.545 176.094 -0.418 0.000 1.023 31 V CA -1.015 60.927 62.300 -0.596 0.000 0.857 31 V CB 1.300 32.506 31.823 -1.029 0.000 0.985 31 V HN 0.765 nan 8.190 nan 0.000 0.443 32 N N 4.813 123.296 118.700 -0.362 0.000 2.527 32 N HA 0.366 4.636 4.740 -0.783 0.000 0.236 32 N C -0.832 174.572 175.510 -0.178 0.000 0.999 32 N CA -0.372 52.544 53.050 -0.225 0.000 0.935 32 N CB 1.851 40.225 38.487 -0.188 0.000 1.132 32 N HN 0.515 nan 8.380 nan 0.000 0.511 33 L N 2.244 123.399 121.223 -0.113 0.000 2.275 33 L HA 0.480 4.351 4.340 -0.783 0.000 0.288 33 L C 0.138 177.037 176.870 0.049 0.000 1.046 33 L CA -0.155 54.675 54.840 -0.017 0.000 0.805 33 L CB 0.800 42.898 42.059 0.066 0.000 1.193 33 L HN 0.466 nan 8.230 nan 0.000 0.426 34 S N 3.063 118.808 115.700 0.074 0.000 2.709 34 S HA 0.603 4.603 4.470 -0.783 0.000 0.302 34 S C -0.909 173.794 174.600 0.172 0.000 1.127 34 S CA -0.722 57.541 58.200 0.105 0.000 0.905 34 S CB 1.572 64.809 63.200 0.062 0.000 1.151 34 S HN 0.735 nan 8.310 nan 0.000 0.510 35 H N 1.445 120.562 119.070 0.079 0.000 3.092 35 H HA 0.512 4.598 4.556 -0.783 0.000 0.308 35 H C -3.038 172.324 175.328 0.056 0.000 1.047 35 H CA -1.691 54.414 56.048 0.095 0.000 1.466 35 H CB 1.460 31.274 29.762 0.087 0.000 1.597 35 H HN 0.430 nan 8.280 nan 0.000 0.512 36 P HA 0.315 nan 4.420 nan 0.000 0.329 36 P C 0.216 177.677 177.300 0.268 0.000 1.319 36 P CA 0.435 63.641 63.100 0.175 0.000 0.742 36 P CB 0.383 32.133 31.700 0.084 0.000 1.564 37 G N -0.502 108.387 108.800 0.149 0.000 2.877 37 G HA2 -0.214 3.276 3.960 -0.783 0.000 0.279 37 G HA3 -0.214 3.276 3.960 -0.783 0.000 0.279 37 G C 0.057 175.021 174.900 0.107 0.000 1.431 37 G CA -0.042 45.142 45.100 0.141 0.000 0.883 37 G HN 0.575 nan 8.290 nan 0.000 0.547 38 N N -0.776 117.960 118.700 0.060 0.000 2.171 38 N HA 0.144 4.414 4.740 -0.783 0.000 0.212 38 N C 0.584 176.073 175.510 -0.036 0.000 1.184 38 N CA 0.018 53.070 53.050 0.003 0.000 0.888 38 N CB 0.578 39.070 38.487 0.009 0.000 1.038 38 N HN 0.480 nan 8.380 nan 0.000 0.517 39 L N 3.139 124.339 121.223 -0.039 0.000 2.326 39 L HA 0.370 4.240 4.340 -0.783 0.000 0.278 39 L C -1.869 174.896 176.870 -0.174 0.000 1.092 39 L CA -1.518 53.280 54.840 -0.070 0.000 0.810 39 L CB 1.061 43.104 42.059 -0.028 0.000 1.153 39 L HN -0.188 nan 8.230 nan 0.000 0.439 40 P HA -0.015 nan 4.420 nan 0.000 0.274 40 P C 0.042 177.255 177.300 -0.145 0.000 1.260 40 P CA -0.422 62.603 63.100 -0.126 0.000 0.793 40 P CB 0.932 32.602 31.700 -0.050 0.000 1.048 41 K N 0.912 121.255 120.400 -0.096 0.000 2.209 41 K HA -0.127 3.723 4.320 -0.783 0.000 0.204 41 K C 1.468 178.135 176.600 0.111 0.000 1.048 41 K CA 1.418 57.680 56.287 -0.041 0.000 0.940 41 K CB -0.263 32.254 32.500 0.027 0.000 0.729 41 K HN 0.459 nan 8.250 nan 0.000 0.451 42 N N -0.080 118.709 118.700 0.148 0.000 2.412 42 N HA -0.067 4.204 4.740 -0.783 0.000 0.184 42 N C 1.340 177.075 175.510 0.374 0.000 1.101 42 N CA 0.507 53.735 53.050 0.296 0.000 0.881 42 N CB 0.424 39.011 38.487 0.167 0.000 0.969 42 N HN 0.008 nan 8.380 nan 0.000 0.459 43 V N -0.096 119.919 119.914 0.168 0.000 2.911 43 V HA 0.225 3.875 4.120 -0.783 0.000 0.237 43 V C 0.830 176.861 176.094 -0.104 0.000 1.156 43 V CA 0.616 62.989 62.300 0.121 0.000 1.180 43 V CB 0.012 31.859 31.823 0.040 0.000 0.932 43 V HN 0.202 nan 8.190 nan 0.000 0.483 44 M N 1.315 120.707 119.600 -0.347 0.000 3.200 44 M HA 0.551 4.561 4.480 -0.783 0.000 0.335 44 M C 0.256 176.005 176.300 -0.920 0.000 1.446 44 M CA -0.481 54.471 55.300 -0.580 0.000 0.691 44 M CB 0.210 32.679 32.600 -0.219 0.000 1.409 44 M HN 0.166 nan 8.290 nan 0.000 0.488 45 G N 0.806 108.823 108.800 -1.305 0.000 2.441 45 G HA2 0.400 3.890 3.960 -0.783 0.000 0.243 45 G HA3 0.400 3.890 3.960 -0.783 0.000 0.243 45 G C -0.914 173.602 174.900 -0.639 0.000 1.281 45 G CA -0.109 44.553 45.100 -0.730 0.000 0.854 45 G HN 0.626 nan 8.290 nan 0.000 0.560 46 H N 0.940 120.033 119.070 0.038 0.000 2.667 46 H HA 0.317 4.400 4.556 -0.789 0.000 0.353 46 H C -0.314 175.158 175.328 0.239 0.000 1.072 46 H CA -0.930 55.175 56.048 0.095 0.000 1.214 46 H CB 2.058 31.821 29.762 0.001 0.000 1.600 46 H HN 0.681 nan 8.280 nan 0.000 0.527 47 N N 0.857 119.814 118.700 0.429 0.000 2.381 47 N HA 0.198 4.468 4.740 -0.783 0.000 0.294 47 N C -1.233 174.578 175.510 0.502 0.000 1.216 47 N CA -0.957 52.341 53.050 0.414 0.000 0.803 47 N CB 1.711 40.403 38.487 0.342 0.000 1.372 47 N HN 0.586 nan 8.380 nan 0.000 0.500 48 W N 1.399 122.834 121.300 0.224 0.000 2.361 48 W HA 0.646 5.274 4.660 -0.054 0.000 0.314 48 W C -1.695 174.821 176.519 -0.005 0.000 1.041 48 W CA -0.560 56.850 57.345 0.108 0.000 1.241 48 W CB 0.859 30.304 29.460 -0.025 0.000 1.279 48 W HN 0.314 nan 8.180 nan 0.000 0.436 49 V N 7.846 127.398 119.914 -0.602 0.000 2.540 49 V HA 0.464 4.114 4.120 -0.783 0.000 0.302 49 V C -0.886 174.433 176.094 -1.292 0.000 1.035 49 V CA -1.084 60.770 62.300 -0.743 0.000 0.873 49 V CB 1.421 32.852 31.823 -0.655 0.000 0.992 49 V HN 0.410 nan 8.190 nan 0.000 0.428 50 L N 4.753 125.434 121.223 -0.904 0.000 2.322 50 L HA 0.917 4.787 4.340 -0.783 0.000 0.281 50 L C 0.019 176.706 176.870 -0.305 0.000 1.014 50 L CA 0.593 55.001 54.840 -0.720 0.000 0.815 50 L CB 1.773 43.414 42.059 -0.696 0.000 1.247 50 L HN 0.956 nan 8.230 nan 0.000 0.421 51 S N 1.254 116.924 115.700 -0.049 0.000 2.656 51 S HA 0.689 4.689 4.470 -0.783 0.000 0.273 51 S C -0.396 174.374 174.600 0.284 0.000 1.168 51 S CA -0.174 58.114 58.200 0.146 0.000 0.817 51 S CB 0.945 64.296 63.200 0.252 0.000 1.146 51 S HN 0.876 nan 8.310 nan 0.000 0.475 52 T N -0.630 114.071 114.554 0.245 0.000 2.856 52 T HA 0.558 4.438 4.350 -0.783 0.000 0.306 52 T C 1.721 176.453 174.700 0.053 0.000 1.062 52 T CA -0.149 62.018 62.100 0.110 0.000 1.083 52 T CB 0.284 69.153 68.868 0.001 0.000 0.984 52 T HN 1.382 nan 8.240 nan 0.000 0.542 53 A N 1.944 124.741 122.820 -0.039 0.000 1.883 53 A HA 0.071 3.921 4.320 -0.783 0.000 0.217 53 A C 2.716 180.263 177.584 -0.062 0.000 1.186 53 A CA 2.142 54.149 52.037 -0.050 0.000 0.624 53 A CB -1.632 17.320 19.000 -0.080 0.000 0.822 53 A HN 1.316 nan 8.150 nan 0.000 0.444 54 A N -0.197 122.587 122.820 -0.061 0.000 1.892 54 A HA -0.250 3.601 4.320 -0.783 0.000 0.218 54 A C 1.791 179.349 177.584 -0.044 0.000 1.188 54 A CA 2.137 54.142 52.037 -0.053 0.000 0.631 54 A CB -0.634 18.338 19.000 -0.046 0.000 0.822 54 A HN 0.485 nan 8.150 nan 0.000 0.447 55 D N -1.149 119.241 120.400 -0.017 0.000 2.234 55 D HA -0.081 4.089 4.640 -0.783 0.000 0.205 55 D C 1.833 178.114 176.300 -0.030 0.000 0.962 55 D CA 1.033 55.032 54.000 -0.001 0.000 0.855 55 D CB -0.356 40.471 40.800 0.044 0.000 0.951 55 D HN 0.550 nan 8.370 nan 0.000 0.500 56 M N 0.646 120.201 119.600 -0.075 0.000 2.147 56 M HA -0.394 3.616 4.480 -0.783 0.000 0.253 56 M C 2.127 178.198 176.300 -0.383 0.000 1.075 56 M CA 1.903 56.998 55.300 -0.343 0.000 1.085 56 M CB -0.002 32.283 32.600 -0.525 0.000 1.305 56 M HN -0.126 nan 8.290 nan 0.000 0.409 57 Q N 0.065 119.714 119.800 -0.251 0.000 2.002 57 Q HA -0.107 3.763 4.340 -0.783 0.000 0.204 57 Q C 1.972 177.899 176.000 -0.122 0.000 0.988 57 Q CA 2.684 58.373 55.803 -0.191 0.000 0.843 57 Q CB -1.282 27.376 28.738 -0.132 0.000 0.908 57 Q HN 0.690 nan 8.270 nan 0.000 0.420 58 G N -0.438 108.316 108.800 -0.077 0.000 2.440 58 G HA2 -0.226 3.264 3.960 -0.783 0.000 0.218 58 G HA3 -0.226 3.264 3.960 -0.783 0.000 0.218 58 G C 1.500 176.392 174.900 -0.014 0.000 1.154 58 G CA 1.234 46.311 45.100 -0.037 0.000 0.767 58 G HN 0.326 nan 8.290 nan 0.000 0.552 59 V N 0.303 120.218 119.914 0.002 0.000 2.407 59 V HA -0.161 3.489 4.120 -0.783 0.000 0.248 59 V C 2.976 179.120 176.094 0.083 0.000 1.055 59 V CA 1.428 63.771 62.300 0.073 0.000 1.049 59 V CB -0.351 31.586 31.823 0.190 0.000 0.662 59 V HN 0.253 nan 8.190 nan 0.000 0.455 60 V N -0.036 119.885 119.914 0.012 0.000 2.307 60 V HA -0.244 3.406 4.120 -0.783 0.000 0.245 60 V C 2.588 178.688 176.094 0.009 0.000 1.045 60 V CA 2.654 64.962 62.300 0.013 0.000 1.024 60 V CB -0.797 30.953 31.823 -0.121 0.000 0.651 60 V HN 0.629 nan 8.190 nan 0.000 0.449 61 T N -0.441 114.102 114.554 -0.019 0.000 2.708 61 T HA -0.181 3.699 4.350 -0.783 0.000 0.266 61 T C 1.618 176.324 174.700 0.010 0.000 1.037 61 T CA 1.638 63.729 62.100 -0.014 0.000 1.146 61 T CB -0.368 68.485 68.868 -0.025 0.000 0.865 61 T HN 0.463 nan 8.240 nan 0.000 0.435 62 D N 0.830 121.240 120.400 0.017 0.000 2.219 62 D HA 0.003 4.173 4.640 -0.783 0.000 0.205 62 D C 2.301 178.631 176.300 0.050 0.000 0.970 62 D CA 0.929 54.945 54.000 0.026 0.000 0.851 62 D CB -0.546 40.266 40.800 0.020 0.000 0.943 62 D HN 0.491 nan 8.370 nan 0.000 0.488 63 G N 0.786 109.629 108.800 0.073 0.000 2.394 63 G HA2 -0.194 3.296 3.960 -0.783 0.000 0.214 63 G HA3 -0.194 3.296 3.960 -0.783 0.000 0.214 63 G C 1.675 176.693 174.900 0.197 0.000 1.176 63 G CA 0.280 45.453 45.100 0.122 0.000 0.786 63 G HN 0.170 nan 8.290 nan 0.000 0.533 64 M N 1.003 120.682 119.600 0.132 0.000 2.159 64 M HA 0.016 4.026 4.480 -0.783 0.000 0.263 64 M C 2.772 179.174 176.300 0.170 0.000 1.063 64 M CA 1.286 56.656 55.300 0.116 0.000 1.110 64 M CB -0.153 32.411 32.600 -0.060 0.000 1.374 64 M HN 0.283 nan 8.290 nan 0.000 0.411 65 A N -1.004 121.870 122.820 0.091 0.000 2.239 65 A HA 0.018 3.868 4.320 -0.783 0.000 0.209 65 A C 2.109 179.724 177.584 0.052 0.000 1.171 65 A CA 1.053 53.125 52.037 0.059 0.000 0.768 65 A CB -0.425 18.592 19.000 0.028 0.000 0.790 65 A HN 0.380 nan 8.150 nan 0.000 0.478 66 S N -1.278 114.465 115.700 0.072 0.000 2.470 66 S HA 0.432 4.432 4.470 -0.783 0.000 0.222 66 S C 1.074 175.621 174.600 -0.089 0.000 1.024 66 S CA 0.787 58.988 58.200 0.002 0.000 0.931 66 S CB -0.000 63.200 63.200 0.001 0.000 0.791 66 S HN 1.610 nan 8.310 nan 0.000 0.513 67 G N 0.939 109.655 108.800 -0.139 0.000 2.710 67 G HA2 -0.146 3.344 3.960 -0.783 0.000 0.668 67 G HA3 -0.146 3.344 3.960 -0.783 0.000 0.668 67 G C 0.055 174.310 174.900 -1.074 0.000 1.320 67 G CA -0.244 44.608 45.100 -0.413 0.000 0.860 67 G HN 0.259 nan 8.290 nan 0.000 0.538 68 L N -0.015 120.654 121.223 -0.922 0.000 2.093 68 L HA 0.151 4.021 4.340 -0.783 0.000 0.208 68 L C 2.332 178.983 176.870 -0.364 0.000 1.085 68 L CA 2.952 57.336 54.840 -0.760 0.000 0.755 68 L CB -0.756 41.138 42.059 -0.276 0.000 0.904 68 L HN 0.610 nan 8.230 nan 0.000 0.435 69 D N -0.219 120.034 120.400 -0.245 0.000 2.263 69 D HA -0.132 4.038 4.640 -0.783 0.000 0.208 69 D C 1.223 177.453 176.300 -0.117 0.000 0.971 69 D CA 1.025 54.946 54.000 -0.132 0.000 0.867 69 D CB -0.082 40.661 40.800 -0.095 0.000 0.929 69 D HN 0.295 nan 8.370 nan 0.000 0.492 70 K N 0.745 121.042 120.400 -0.172 0.000 2.493 70 K HA 0.062 3.912 4.320 -0.783 0.000 0.207 70 K C -0.363 176.180 176.600 -0.095 0.000 1.033 70 K CA -0.179 56.042 56.287 -0.110 0.000 1.161 70 K CB 0.712 33.153 32.500 -0.099 0.000 0.873 70 K HN -0.118 nan 8.250 nan 0.000 0.491 71 D N 0.436 120.773 120.400 -0.105 0.000 2.860 71 D HA -0.227 3.943 4.640 -0.783 0.000 0.229 71 D C -0.714 175.654 176.300 0.114 0.000 1.169 71 D CA 0.773 54.787 54.000 0.022 0.000 0.737 71 D CB -1.594 39.267 40.800 0.103 0.000 1.080 71 D HN 0.344 nan 8.370 nan 0.000 0.424 72 Y N -3.062 117.261 120.300 0.039 0.000 3.491 72 Y HA -0.282 3.792 4.550 -0.793 0.000 0.215 72 Y C 0.417 176.332 175.900 0.025 0.000 1.219 72 Y CA 0.555 58.668 58.100 0.022 0.000 1.485 72 Y CB -1.658 36.818 38.460 0.027 0.000 1.450 72 Y HN 0.287 nan 8.280 nan 0.000 0.603 73 L N -0.160 121.107 121.223 0.073 0.000 2.370 73 L HA 0.411 4.282 4.340 -0.783 0.000 0.266 73 L C 0.317 177.181 176.870 -0.011 0.000 1.002 73 L CA -1.221 53.626 54.840 0.012 0.000 0.818 73 L CB 2.041 44.031 42.059 -0.115 0.000 1.325 73 L HN 0.016 nan 8.230 nan 0.000 0.418 74 K N 3.120 123.517 120.400 -0.004 0.000 2.416 74 K HA 0.220 4.071 4.320 -0.783 0.000 0.283 74 K C -2.298 174.286 176.600 -0.026 0.000 1.037 74 K CA -1.316 54.967 56.287 -0.008 0.000 0.995 74 K CB 0.781 33.283 32.500 0.004 0.000 0.938 74 K HN 0.171 nan 8.250 nan 0.000 0.475 75 P HA -0.055 nan 4.420 nan 0.000 0.261 75 P C -1.218 176.079 177.300 -0.005 0.000 1.183 75 P CA 0.492 63.585 63.100 -0.013 0.000 0.761 75 P CB 0.314 32.010 31.700 -0.006 0.000 0.785 76 D N 0.240 120.640 120.400 -0.000 0.000 2.699 76 D HA -0.182 3.988 4.640 -0.783 0.000 0.239 76 D C -0.176 176.128 176.300 0.007 0.000 1.136 76 D CA 0.964 54.971 54.000 0.012 0.000 0.668 76 D CB -0.974 39.837 40.800 0.017 0.000 1.060 76 D HN 0.443 nan 8.370 nan 0.000 0.429 77 D N 0.621 121.018 120.400 -0.006 0.000 2.342 77 D HA 0.071 4.241 4.640 -0.783 0.000 0.260 77 D C 1.249 177.556 176.300 0.012 0.000 1.278 77 D CA 0.168 54.168 54.000 0.001 0.000 0.910 77 D CB 0.637 41.433 40.800 -0.007 0.000 1.079 77 D HN 0.156 nan 8.370 nan 0.000 0.496 78 S N 3.414 119.126 115.700 0.019 0.000 2.603 78 S HA -0.028 3.973 4.470 -0.783 0.000 0.229 78 S C 1.409 176.027 174.600 0.031 0.000 0.972 78 S CA 0.176 58.392 58.200 0.026 0.000 0.935 78 S CB 0.073 63.288 63.200 0.025 0.000 0.769 78 S HN 0.447 nan 8.310 nan 0.000 0.536 79 R N 0.349 120.868 120.500 0.032 0.000 2.276 79 R HA 0.236 4.106 4.340 -0.783 0.000 0.196 79 R C -0.314 176.013 176.300 0.045 0.000 0.961 79 R CA 0.129 56.256 56.100 0.044 0.000 1.024 79 R CB 0.139 30.469 30.300 0.050 0.000 0.940 79 R HN 0.290 nan 8.270 nan 0.000 0.480 80 V N 2.283 122.212 119.914 0.026 0.000 2.372 80 V HA 0.052 3.702 4.120 -0.783 0.000 0.261 80 V C 1.419 177.512 176.094 -0.002 0.000 1.055 80 V CA 0.156 62.457 62.300 0.001 0.000 0.930 80 V CB 0.788 32.597 31.823 -0.024 0.000 1.031 80 V HN 0.232 nan 8.190 nan 0.000 0.479 81 I N 3.532 124.066 120.570 -0.060 0.000 2.315 81 I HA 0.074 3.774 4.170 -0.783 0.000 0.248 81 I C 1.129 177.157 176.117 -0.148 0.000 1.117 81 I CA 1.332 62.565 61.300 -0.111 0.000 1.404 81 I CB 0.087 37.967 38.000 -0.200 0.000 1.071 81 I HN 0.715 nan 8.210 nan 0.000 0.419 82 A N -0.245 122.479 122.820 -0.159 0.000 2.599 82 A HA 0.655 4.505 4.320 -0.783 0.000 0.294 82 A C -1.326 176.301 177.584 0.072 0.000 1.055 82 A CA -0.527 51.466 52.037 -0.073 0.000 0.683 82 A CB 0.846 19.672 19.000 -0.291 0.000 1.278 82 A HN 0.462 nan 8.150 nan 0.000 0.412 83 H N -1.440 117.667 119.070 0.062 0.000 3.046 83 H HA 0.806 4.871 4.556 -0.819 0.000 0.361 83 H C -0.261 175.176 175.328 0.182 0.000 1.235 83 H CA -0.174 55.937 56.048 0.105 0.000 1.146 83 H CB 1.143 30.919 29.762 0.024 0.000 1.859 83 H HN 0.891 nan 8.280 nan 0.000 0.548 84 T N -0.531 114.179 114.554 0.260 0.000 2.897 84 T HA 0.398 4.278 4.350 -0.783 0.000 0.278 84 T C 0.106 174.953 174.700 0.245 0.000 0.981 84 T CA -1.303 60.899 62.100 0.170 0.000 0.973 84 T CB 1.059 70.057 68.868 0.216 0.000 1.092 84 T HN 0.539 nan 8.240 nan 0.000 0.543 85 K N 0.280 120.784 120.400 0.172 0.000 2.286 85 K HA 0.198 4.048 4.320 -0.783 0.000 0.256 85 K C -0.115 176.619 176.600 0.223 0.000 0.999 85 K CA -0.537 55.865 56.287 0.190 0.000 0.908 85 K CB 0.297 32.871 32.500 0.124 0.000 0.981 85 K HN 0.581 nan 8.250 nan 0.000 0.500 86 L N 3.311 124.665 121.223 0.218 0.000 2.313 86 L HA 0.253 4.123 4.340 -0.783 0.000 0.282 86 L C -0.157 176.822 176.870 0.181 0.000 1.092 86 L CA 0.152 55.136 54.840 0.239 0.000 0.831 86 L CB -0.039 42.186 42.059 0.277 0.000 1.159 86 L HN 0.466 nan 8.230 nan 0.000 0.442 87 I N 1.936 122.615 120.570 0.182 0.000 2.693 87 I HA 0.931 4.632 4.170 -0.783 0.000 0.303 87 I C 0.341 176.487 176.117 0.048 0.000 1.025 87 I CA -0.637 60.737 61.300 0.123 0.000 1.086 87 I CB 1.810 39.900 38.000 0.150 0.000 1.268 87 I HN 0.599 nan 8.210 nan 0.000 0.440 88 G N 1.767 110.518 108.800 -0.081 0.000 2.753 88 G HA2 0.463 3.953 3.960 -0.783 0.000 0.285 88 G HA3 0.463 3.953 3.960 -0.783 0.000 0.285 88 G C -0.567 173.986 174.900 -0.577 0.000 1.344 88 G CA -0.558 44.343 45.100 -0.331 0.000 1.050 88 G HN 0.894 nan 8.290 nan 0.000 0.532 89 S N -1.356 113.909 115.700 -0.725 0.000 2.549 89 S HA 0.407 4.407 4.470 -0.783 0.000 0.286 89 S C 1.511 175.989 174.600 -0.202 0.000 1.314 89 S CA 1.034 58.886 58.200 -0.580 0.000 1.062 89 S CB 0.441 63.448 63.200 -0.320 0.000 0.865 89 S HN 2.510 nan 8.310 nan 0.000 0.498 90 G N 2.623 111.387 108.800 -0.060 0.000 2.184 90 G HA2 -0.226 3.264 3.960 -0.783 0.000 0.264 90 G HA3 -0.226 3.264 3.960 -0.783 0.000 0.264 90 G C -0.010 174.893 174.900 0.004 0.000 0.975 90 G CA 0.569 45.665 45.100 -0.007 0.000 0.642 90 G HN 0.820 nan 8.290 nan 0.000 0.536 91 E N -0.390 119.811 120.200 0.002 0.000 2.330 91 E HA 0.667 4.547 4.350 -0.783 0.000 0.256 91 E C -0.014 176.624 176.600 0.064 0.000 1.146 91 E CA -0.507 55.908 56.400 0.025 0.000 0.945 91 E CB 1.027 30.737 29.700 0.016 0.000 1.182 91 E HN 0.211 nan 8.360 nan 0.000 0.480 92 K N 1.152 121.586 120.400 0.056 0.000 2.587 92 K HA 0.271 4.122 4.320 -0.783 0.000 0.256 92 K C -2.442 174.181 176.600 0.039 0.000 0.974 92 K CA -0.224 56.093 56.287 0.049 0.000 0.855 92 K CB 1.506 34.020 32.500 0.025 0.000 1.292 92 K HN 0.413 nan 8.250 nan 0.000 0.444 93 D N 1.555 121.980 120.400 0.042 0.000 2.819 93 D HA 0.576 4.746 4.640 -0.783 0.000 0.232 93 D C -1.274 175.021 176.300 -0.008 0.000 1.160 93 D CA -0.311 53.706 54.000 0.027 0.000 0.858 93 D CB 2.082 42.918 40.800 0.060 0.000 1.610 93 D HN 0.425 nan 8.370 nan 0.000 0.481 94 S N 0.876 116.556 115.700 -0.032 0.000 2.578 94 S HA 0.755 4.755 4.470 -0.783 0.000 0.301 94 S C -1.425 173.141 174.600 -0.057 0.000 1.091 94 S CA -0.703 57.452 58.200 -0.074 0.000 1.032 94 S CB 1.819 64.963 63.200 -0.094 0.000 1.064 94 S HN 0.355 nan 8.310 nan 0.000 0.508 95 V N 2.801 122.672 119.914 -0.072 0.000 2.668 95 V HA 0.615 4.265 4.120 -0.783 0.000 0.304 95 V C -0.955 175.150 176.094 0.019 0.000 1.071 95 V CA -0.172 62.126 62.300 -0.004 0.000 0.894 95 V CB 2.102 33.964 31.823 0.065 0.000 1.008 95 V HN 0.938 nan 8.190 nan 0.000 0.425 96 T N 7.626 122.197 114.554 0.029 0.000 2.855 96 T HA 0.820 4.700 4.350 -0.783 0.000 0.281 96 T C -0.831 173.960 174.700 0.152 0.000 1.007 96 T CA -0.170 61.922 62.100 -0.013 0.000 1.009 96 T CB 1.193 70.009 68.868 -0.086 0.000 0.983 96 T HN 0.748 nan 8.240 nan 0.000 0.455 97 F N -0.989 118.978 119.950 0.029 0.000 2.645 97 F HA 0.594 4.660 4.527 -0.768 0.000 0.310 97 F C -0.970 174.860 175.800 0.050 0.000 1.102 97 F CA -1.443 56.583 58.000 0.044 0.000 0.952 97 F CB 0.895 39.937 39.000 0.069 0.000 1.326 97 F HN 0.264 nan 8.300 nan 0.000 0.456 98 D N 1.806 122.327 120.400 0.202 0.000 2.390 98 D HA 0.147 4.318 4.640 -0.783 0.000 0.249 98 D C 1.125 177.511 176.300 0.144 0.000 1.144 98 D CA -0.093 53.965 54.000 0.095 0.000 0.880 98 D CB 2.440 43.295 40.800 0.090 0.000 1.182 98 D HN 0.481 nan 8.370 nan 0.000 0.451 99 V N 2.344 122.277 119.914 0.033 0.000 2.970 99 V HA -0.206 3.444 4.120 -0.783 0.000 0.260 99 V C 2.411 178.544 176.094 0.065 0.000 1.100 99 V CA 1.729 64.057 62.300 0.046 0.000 1.122 99 V CB -0.512 31.303 31.823 -0.013 0.000 0.721 99 V HN 0.618 nan 8.190 nan 0.000 0.483 100 S N 0.210 115.946 115.700 0.060 0.000 2.469 100 S HA -0.188 3.813 4.470 -0.783 0.000 0.238 100 S C 1.702 176.344 174.600 0.069 0.000 0.998 100 S CA 1.005 59.239 58.200 0.057 0.000 0.957 100 S CB -0.442 62.786 63.200 0.046 0.000 0.764 100 S HN 0.662 nan 8.310 nan 0.000 0.514 101 K N 0.500 120.955 120.400 0.092 0.000 2.486 101 K HA 0.242 4.092 4.320 -0.783 0.000 0.194 101 K C 0.088 176.708 176.600 0.033 0.000 1.033 101 K CA 0.256 56.588 56.287 0.074 0.000 1.004 101 K CB -0.185 32.369 32.500 0.090 0.000 0.798 101 K HN 0.437 nan 8.250 nan 0.000 0.495 102 L N 0.878 122.119 121.223 0.030 0.000 2.331 102 L HA 0.364 4.234 4.340 -0.783 0.000 0.275 102 L C -0.181 176.767 176.870 0.131 0.000 1.022 102 L CA -0.786 54.052 54.840 -0.003 0.000 0.812 102 L CB 1.526 43.533 42.059 -0.087 0.000 1.257 102 L HN -0.129 nan 8.230 nan 0.000 0.435 103 K N 1.568 122.132 120.400 0.274 0.000 2.316 103 K HA 0.298 4.148 4.320 -0.783 0.000 0.251 103 K C -0.895 175.812 176.600 0.178 0.000 0.934 103 K CA -0.805 55.597 56.287 0.191 0.000 0.802 103 K CB 2.174 34.772 32.500 0.164 0.000 1.171 103 K HN 0.471 nan 8.250 nan 0.000 0.426 104 E N 0.578 120.840 120.200 0.103 0.000 2.414 104 E HA 0.123 4.003 4.350 -0.783 0.000 0.263 104 E C 0.516 177.145 176.600 0.048 0.000 1.000 104 E CA 1.742 58.187 56.400 0.075 0.000 0.914 104 E CB 0.411 30.140 29.700 0.048 0.000 0.948 104 E HN 0.761 nan 8.360 nan 0.000 0.444 105 G N 3.091 111.912 108.800 0.035 0.000 2.147 105 G HA2 -0.328 3.163 3.960 -0.783 0.000 0.244 105 G HA3 -0.328 3.163 3.960 -0.783 0.000 0.244 105 G C 0.001 174.872 174.900 -0.049 0.000 1.005 105 G CA 0.505 45.604 45.100 -0.002 0.000 0.713 105 G HN 0.550 nan 8.290 nan 0.000 0.515 106 E N -0.249 119.898 120.200 -0.089 0.000 2.207 106 E HA 0.674 4.554 4.350 -0.783 0.000 0.270 106 E C 0.128 176.495 176.600 -0.388 0.000 0.927 106 E CA -0.740 55.494 56.400 -0.277 0.000 0.799 106 E CB 0.790 30.240 29.700 -0.416 0.000 1.172 106 E HN 0.222 nan 8.360 nan 0.000 0.404 107 Q N 2.196 121.771 119.800 -0.376 0.000 2.279 107 Q HA 0.321 4.191 4.340 -0.783 0.000 0.256 107 Q C -1.344 174.399 176.000 -0.430 0.000 0.937 107 Q CA 0.037 55.675 55.803 -0.275 0.000 0.933 107 Q CB 0.705 29.355 28.738 -0.146 0.000 1.189 107 Q HN 0.452 nan 8.270 nan 0.000 0.417 108 Y N 1.490 121.805 120.300 0.024 0.000 2.468 108 Y HA 0.570 4.647 4.550 -0.787 0.000 0.342 108 Y C -0.138 175.788 175.900 0.043 0.000 1.021 108 Y CA -1.039 57.080 58.100 0.032 0.000 1.079 108 Y CB 1.297 39.776 38.460 0.033 0.000 1.226 108 Y HN 0.375 nan 8.280 nan 0.000 0.460 109 M N 3.802 123.535 119.600 0.222 0.000 2.465 109 M HA 0.402 4.412 4.480 -0.783 0.000 0.316 109 M C -1.052 175.339 176.300 0.153 0.000 1.121 109 M CA -0.994 54.403 55.300 0.161 0.000 0.934 109 M CB 1.441 34.136 32.600 0.159 0.000 1.692 109 M HN 0.645 nan 8.290 nan 0.000 0.444 110 F N 1.794 121.707 119.950 -0.060 0.000 2.492 110 F HA 0.966 4.933 4.527 -0.932 0.000 0.327 110 F C -1.157 174.520 175.800 -0.205 0.000 1.079 110 F CA -1.216 56.431 58.000 -0.588 0.000 0.967 110 F CB 1.184 39.615 39.000 -0.948 0.000 1.169 110 F HN 0.523 nan 8.300 nan 0.000 0.472 111 F N 0.423 120.292 119.950 -0.135 0.000 2.773 111 F HA 0.560 4.781 4.527 -0.510 0.000 0.314 111 F C -1.543 174.427 175.800 0.284 0.000 1.160 111 F CA -1.921 56.153 58.000 0.123 0.000 0.920 111 F CB 0.451 39.455 39.000 0.005 0.000 1.323 111 F HN 0.852 nan 8.300 nan 0.000 0.457 112 C N 1.559 121.207 119.300 0.580 0.000 2.329 112 C HA 0.661 4.651 4.460 -0.783 0.000 0.329 112 C C 1.314 176.543 174.990 0.397 0.000 1.275 112 C CA 0.612 59.891 59.018 0.434 0.000 1.726 112 C CB 0.557 28.488 27.740 0.319 0.000 2.291 112 C HN 1.079 nan 8.230 nan 0.000 0.514 113 T N 2.088 116.861 114.554 0.365 0.000 3.122 113 T HA 0.189 4.069 4.350 -0.783 0.000 0.250 113 T C 0.211 175.002 174.700 0.152 0.000 1.067 113 T CA -0.180 62.096 62.100 0.293 0.000 0.966 113 T CB -0.364 68.682 68.868 0.296 0.000 1.002 113 T HN 0.617 nan 8.240 nan 0.000 0.542 114 F N 3.693 123.638 119.950 -0.009 0.000 2.572 114 F HA 0.349 4.398 4.527 -0.796 0.000 0.370 114 F C -2.171 173.461 175.800 -0.279 0.000 1.103 114 F CA -2.319 55.517 58.000 -0.273 0.000 1.286 114 F CB 0.417 39.379 39.000 -0.063 0.000 1.105 114 F HN -0.014 nan 8.300 nan 0.000 0.583 115 P HA -0.009 nan 4.420 nan 0.000 0.261 115 P C 0.232 177.518 177.300 -0.023 0.000 1.165 115 P CA 0.548 63.463 63.100 -0.308 0.000 0.759 115 P CB 0.369 31.784 31.700 -0.475 0.000 0.772 116 G N 2.427 111.219 108.800 -0.014 0.000 2.597 116 G HA2 0.389 3.879 3.960 -0.783 0.000 0.194 116 G HA3 0.389 3.879 3.960 -0.783 0.000 0.194 116 G C 0.322 175.249 174.900 0.045 0.000 1.625 116 G CA 0.098 45.216 45.100 0.029 0.000 1.050 116 G HN 0.774 nan 8.290 nan 0.000 0.531 117 G N -2.870 105.944 108.800 0.023 0.000 3.643 117 G HA2 0.470 3.961 3.960 -0.783 0.000 0.232 117 G HA3 0.470 3.961 3.960 -0.783 0.000 0.232 117 G C 0.415 175.321 174.900 0.010 0.000 3.381 117 G CA 0.679 45.793 45.100 0.023 0.000 0.783 117 G HN 1.834 nan 8.290 nan 0.000 0.357 118 S N -2.359 113.342 115.700 0.002 0.000 2.524 118 S HA 0.135 4.136 4.470 -0.783 0.000 0.254 118 S C 1.303 175.899 174.600 -0.007 0.000 1.258 118 S CA 1.480 59.677 58.200 -0.004 0.000 1.448 118 S CB -1.914 61.285 63.200 -0.002 0.000 1.806 118 S HN 2.836 nan 8.310 nan 0.000 0.630 119 A N -0.316 122.502 122.820 -0.004 0.000 2.434 119 A HA 0.502 4.352 4.320 -0.783 0.000 0.686 119 A C -0.347 177.234 177.584 -0.005 0.000 0.138 119 A CA -0.020 52.013 52.037 -0.007 0.000 0.028 119 A CB -0.773 18.216 19.000 -0.018 0.000 3.971 119 A HN 1.697 nan 8.150 nan 0.000 0.548 120 L N 3.185 124.406 121.223 -0.004 0.000 1.709 120 L HA 0.078 3.948 4.340 -0.783 0.000 0.468 120 L C 0.188 177.078 176.870 0.034 0.000 0.928 120 L CA 0.164 55.011 54.840 0.011 0.000 1.339 120 L CB -0.888 41.166 42.059 -0.008 0.000 1.283 120 L HN 1.229 nan 8.230 nan 0.000 0.339 121 M N 2.007 121.610 119.600 0.005 0.000 2.136 121 M HA -0.234 3.776 4.480 -0.783 0.000 0.564 121 M C 0.325 176.771 176.300 0.243 0.000 1.234 121 M CA 1.667 56.989 55.300 0.037 0.000 0.577 121 M CB -0.635 31.814 32.600 -0.251 0.000 1.911 121 M HN 0.449 nan 8.290 nan 0.000 0.583 122 K N 2.384 122.914 120.400 0.216 0.000 2.533 122 K HA 0.952 4.802 4.320 -0.783 0.000 0.284 122 K C -0.633 175.793 176.600 -0.290 0.000 1.025 122 K CA -0.771 55.543 56.287 0.045 0.000 0.900 122 K CB 2.411 34.891 32.500 -0.032 0.000 1.519 122 K HN 0.675 nan 8.250 nan 0.000 0.432 123 G N 0.088 108.347 108.800 -0.900 0.000 2.523 123 G HA2 0.417 3.907 3.960 -0.783 0.000 0.291 123 G HA3 0.417 3.907 3.960 -0.783 0.000 0.291 123 G C -1.235 173.136 174.900 -0.882 0.000 1.450 123 G CA -0.440 44.009 45.100 -1.085 0.000 0.790 123 G HN 0.804 nan 8.290 nan 0.000 0.496 124 T N -1.605 112.789 114.554 -0.266 0.000 2.913 124 T HA 0.717 4.597 4.350 -0.783 0.000 0.287 124 T C -0.208 174.673 174.700 0.302 0.000 1.008 124 T CA -0.511 61.600 62.100 0.019 0.000 1.067 124 T CB 1.669 70.568 68.868 0.052 0.000 0.996 124 T HN 0.824 nan 8.240 nan 0.000 0.513 125 L N 2.163 123.573 121.223 0.311 0.000 2.381 125 L HA 0.790 4.660 4.340 -0.783 0.000 0.268 125 L C -0.767 176.251 176.870 0.246 0.000 0.997 125 L CA -0.313 54.716 54.840 0.315 0.000 0.818 125 L CB 2.298 44.563 42.059 0.344 0.000 1.310 125 L HN 1.181 nan 8.230 nan 0.000 0.416 126 T N 1.751 116.399 114.554 0.157 0.000 2.932 126 T HA 0.433 4.313 4.350 -0.783 0.000 0.318 126 T C -0.476 174.261 174.700 0.061 0.000 1.265 126 T CA -0.840 61.346 62.100 0.144 0.000 1.036 126 T CB 1.118 70.050 68.868 0.107 0.000 1.209 126 T HN 0.450 nan 8.240 nan 0.000 0.484 127 L N 1.522 122.792 121.223 0.078 0.000 2.476 127 L HA 0.698 4.568 4.340 -0.783 0.000 0.264 127 L C 0.237 177.121 176.870 0.024 0.000 1.224 127 L CA -0.109 54.750 54.840 0.031 0.000 0.821 127 L CB 0.724 42.818 42.059 0.059 0.000 1.101 127 L HN 0.939 nan 8.230 nan 0.000 0.488 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 3.850 4.320 -0.783 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.507 32.500 0.012 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543