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 1ilu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 E N 0.049 120.241 120.200 -0.014 0.000 2.344 2 E HA 0.074 nan 4.350 nan 0.000 0.270 2 E C 0.466 177.033 176.600 -0.055 0.000 1.021 2 E CA 0.918 57.323 56.400 0.008 0.000 0.887 2 E CB 0.400 30.101 29.700 0.002 0.000 0.997 2 E HN 0.189 8.536 8.360 -0.022 0.000 0.429 3 c N 2.593 121.184 118.600 -0.015 0.000 4.570 3 c HA -0.322 nan 4.570 nan 0.000 0.280 3 c C -1.243 172.402 174.090 -0.742 0.000 1.622 3 c CA 0.613 56.821 56.329 -0.201 0.000 1.837 3 c CB -2.381 40.043 42.510 -0.143 0.000 1.869 3 c HN 1.023 9.337 8.230 0.139 0.000 0.686 4 S N -2.669 112.634 115.700 -0.662 0.000 2.579 4 S HA 0.643 nan 4.470 nan 0.000 0.272 4 S C -1.939 172.379 174.600 -0.471 0.000 1.141 4 S CA -0.844 56.913 58.200 -0.739 0.000 0.843 4 S CB 3.269 66.217 63.200 -0.420 0.000 1.122 4 S HN -0.768 7.250 8.310 -0.359 0.077 0.468 5 V N 0.119 119.800 119.914 -0.389 0.000 3.012 5 V HA 0.306 nan 4.120 nan 0.000 0.307 5 V C -2.492 173.477 176.094 -0.208 0.000 1.166 5 V CA -1.401 60.788 62.300 -0.185 0.000 0.974 5 V CB 4.560 36.361 31.823 -0.036 0.000 1.040 5 V HN 0.368 8.263 8.190 -0.491 0.000 0.428 6 D N 6.896 127.210 120.400 -0.143 0.000 2.344 6 D HA 0.789 nan 4.640 nan 0.000 0.239 6 D C -1.662 174.572 176.300 -0.110 0.000 1.064 6 D CA -0.554 53.370 54.000 -0.127 0.000 0.829 6 D CB 1.360 42.111 40.800 -0.082 0.000 1.129 6 D HN 0.038 8.346 8.370 -0.104 0.000 0.506 7 I N 4.523 125.007 120.570 -0.143 0.000 2.530 7 I HA 0.419 nan 4.170 nan 0.000 0.297 7 I C -2.389 173.710 176.117 -0.031 0.000 1.011 7 I CA -2.387 58.833 61.300 -0.134 0.000 1.107 7 I CB 4.156 41.961 38.000 -0.325 0.000 1.285 7 I HN 0.817 8.932 8.210 -0.158 0.000 0.436 8 Q N 5.834 125.672 119.800 0.063 0.000 2.394 8 Q HA 0.689 nan 4.340 nan 0.000 0.273 8 Q C -1.451 174.718 176.000 0.281 0.000 1.089 8 Q CA -1.892 53.995 55.803 0.141 0.000 0.812 8 Q CB 4.659 33.463 28.738 0.110 0.000 1.353 8 Q HN 0.628 9.274 8.270 0.071 -0.334 0.438 9 G N 0.630 109.580 108.800 0.249 0.000 2.609 9 G HA2 0.596 nan 3.960 nan 0.000 0.308 9 G HA3 0.596 nan 3.960 nan 0.000 0.308 9 G C -2.492 172.429 174.900 0.035 0.000 1.369 9 G CA -0.980 44.175 45.100 0.092 0.000 0.958 9 G HN -0.187 8.229 8.290 0.211 0.000 0.499 10 N N 2.267 120.981 118.700 0.023 0.000 2.725 10 N HA 0.185 nan 4.740 nan 0.000 0.312 10 N C 0.368 175.974 175.510 0.159 0.000 1.295 10 N CA -2.243 50.878 53.050 0.118 0.000 0.914 10 N CB 1.749 40.285 38.487 0.083 0.000 1.177 10 N HN -0.107 8.236 8.380 -0.062 0.000 0.601 11 D N -2.654 117.841 120.400 0.158 0.000 2.371 11 D HA -0.090 nan 4.640 nan 0.000 0.221 11 D C 0.371 176.684 176.300 0.021 0.000 0.986 11 D CA 2.471 56.535 54.000 0.107 0.000 0.899 11 D CB -0.545 40.302 40.800 0.079 0.000 0.902 11 D HN 0.384 8.843 8.370 0.150 0.000 0.530 12 Q N -2.277 117.520 119.800 -0.004 0.000 2.320 12 Q HA 0.008 nan 4.340 nan 0.000 0.201 12 Q C -0.092 175.843 176.000 -0.108 0.000 0.910 12 Q CA -0.785 54.991 55.803 -0.045 0.000 0.946 12 Q CB 0.403 29.123 28.738 -0.030 0.000 1.062 12 Q HN -0.750 7.673 8.270 0.013 -0.145 0.503 13 M N -3.022 116.486 119.600 -0.152 0.000 2.427 13 M HA -0.529 nan 4.480 nan 0.000 0.204 13 M C -1.697 174.395 176.300 -0.348 0.000 0.413 13 M CA 1.241 56.349 55.300 -0.321 0.000 0.507 13 M CB -1.419 30.960 32.600 -0.368 0.000 1.823 13 M HN -0.447 7.643 8.290 -0.077 0.154 0.859 14 Q N -2.732 116.906 119.800 -0.270 0.000 2.337 14 Q HA 0.325 nan 4.340 nan 0.000 0.266 14 Q C -1.265 174.619 176.000 -0.194 0.000 1.023 14 Q CA -1.987 53.693 55.803 -0.206 0.000 0.829 14 Q CB 2.598 31.291 28.738 -0.075 0.000 1.306 14 Q HN -0.407 8.026 8.270 -0.200 -0.284 0.449 15 F N 1.638 121.540 119.950 -0.079 0.000 2.378 15 F HA 0.203 nan 4.527 nan 0.000 0.325 15 F C 0.573 176.370 175.800 -0.005 0.000 1.097 15 F CA -1.136 56.840 58.000 -0.041 0.000 1.079 15 F CB 0.840 39.850 39.000 0.017 0.000 1.240 15 F HN 0.124 8.360 8.300 -0.107 0.000 0.519 16 N N -0.927 117.915 118.700 0.236 0.000 2.459 16 N HA -0.193 nan 4.740 nan 0.000 0.181 16 N C -0.503 175.075 175.510 0.113 0.000 1.046 16 N CA 1.149 54.275 53.050 0.127 0.000 0.904 16 N CB 0.375 38.912 38.487 0.084 0.000 0.964 16 N HN 0.193 8.729 8.380 0.260 0.000 0.444 17 T N -0.790 113.846 114.554 0.137 0.000 2.900 17 T HA 0.176 nan 4.350 nan 0.000 0.303 17 T C -1.974 172.819 174.700 0.154 0.000 1.142 17 T CA -0.484 61.682 62.100 0.111 0.000 1.007 17 T CB 1.421 70.333 68.868 0.073 0.000 1.156 17 T HN -0.368 7.950 8.240 0.181 0.031 0.490 18 N N 0.963 119.743 118.700 0.133 0.000 2.241 18 N HA 0.114 nan 4.740 nan 0.000 0.238 18 N C -2.065 173.518 175.510 0.123 0.000 1.244 18 N CA -0.331 52.810 53.050 0.152 0.000 0.880 18 N CB 0.527 39.095 38.487 0.135 0.000 1.179 18 N HN 0.149 8.592 8.380 0.104 0.000 0.513 19 A N -0.250 122.634 122.820 0.107 0.000 2.459 19 A HA 0.632 nan 4.320 nan 0.000 0.296 19 A C -2.917 174.725 177.584 0.096 0.000 1.039 19 A CA 0.200 52.295 52.037 0.095 0.000 0.698 19 A CB 2.692 21.735 19.000 0.073 0.000 1.261 19 A HN -0.611 7.601 8.150 0.103 0.000 0.405 20 I N 1.457 122.088 120.570 0.102 0.000 2.465 20 I HA 0.246 nan 4.170 nan 0.000 0.291 20 I C -1.648 174.497 176.117 0.047 0.000 1.014 20 I CA -1.336 60.022 61.300 0.097 0.000 1.093 20 I CB 4.107 42.198 38.000 0.153 0.000 1.267 20 I HN 0.606 8.881 8.210 0.108 0.000 0.431 21 T N 8.558 123.133 114.554 0.035 0.000 2.771 21 T HA 0.465 nan 4.350 nan 0.000 0.281 21 T C -0.894 173.759 174.700 -0.078 0.000 0.982 21 T CA -0.772 61.326 62.100 -0.004 0.000 0.978 21 T CB 0.500 69.383 68.868 0.026 0.000 0.930 21 T HN -0.166 8.115 8.240 0.069 0.000 0.447 22 V N 7.956 127.762 119.914 -0.181 0.000 2.384 22 V HA 0.222 nan 4.120 nan 0.000 0.287 22 V C -1.384 174.644 176.094 -0.110 0.000 1.020 22 V CA -1.427 60.677 62.300 -0.327 0.000 0.850 22 V CB 1.959 33.432 31.823 -0.583 0.000 0.987 22 V HN 0.861 8.975 8.190 -0.128 0.000 0.436 23 D N 5.234 125.625 120.400 -0.015 0.000 2.350 23 D HA 0.092 nan 4.640 nan 0.000 0.249 23 D C 1.046 177.348 176.300 0.002 0.000 1.119 23 D CA -0.636 53.371 54.000 0.011 0.000 0.886 23 D CB 1.391 42.216 40.800 0.041 0.000 1.195 23 D HN 0.334 8.736 8.370 0.054 0.000 0.437 24 K N 5.055 125.456 120.400 0.001 0.000 2.097 24 K HA -0.230 nan 4.320 nan 0.000 0.206 24 K C 1.015 177.619 176.600 0.006 0.000 1.049 24 K CA 2.643 58.931 56.287 0.002 0.000 0.933 24 K CB -0.069 32.436 32.500 0.007 0.000 0.717 24 K HN 0.449 8.607 8.250 0.003 0.094 0.442 25 S N -1.871 113.835 115.700 0.009 0.000 2.387 25 S HA -0.245 nan 4.470 nan 0.000 0.230 25 S C 0.191 174.794 174.600 0.006 0.000 1.035 25 S CA 1.214 59.419 58.200 0.007 0.000 1.014 25 S CB 0.324 63.528 63.200 0.007 0.000 0.836 25 S HN -0.575 7.918 8.310 0.011 -0.177 0.466 26 c N 1.976 120.585 118.600 0.015 0.000 2.634 26 c HA -0.076 nan 4.570 nan 0.000 0.418 26 c C 0.453 174.540 174.090 -0.004 0.000 1.373 26 c CA 0.946 57.282 56.329 0.013 0.000 1.756 26 c CB -0.107 42.444 42.510 0.069 0.000 2.589 26 c HN -0.676 7.541 8.230 0.026 0.028 0.602 27 K N 3.026 123.413 120.400 -0.021 0.000 2.098 27 K HA -0.139 nan 4.320 nan 0.000 0.203 27 K C 0.158 176.734 176.600 -0.039 0.000 1.051 27 K CA 2.028 58.302 56.287 -0.022 0.000 0.957 27 K CB 0.502 32.988 32.500 -0.024 0.000 0.738 27 K HN 0.373 8.606 8.250 -0.028 0.000 0.447 28 Q N -3.742 116.015 119.800 -0.071 0.000 2.458 28 Q HA 0.447 nan 4.340 nan 0.000 0.282 28 Q C -1.473 174.416 176.000 -0.185 0.000 1.106 28 Q CA -1.508 54.216 55.803 -0.133 0.000 0.814 28 Q CB 3.685 32.347 28.738 -0.126 0.000 1.425 28 Q HN -0.703 7.526 8.270 -0.068 0.000 0.437 29 F N 1.302 120.896 119.950 -0.594 0.000 2.556 29 F HA 0.508 nan 4.527 nan 0.000 0.314 29 F C -2.268 173.135 175.800 -0.662 0.000 1.106 29 F CA -0.749 56.843 58.000 -0.679 0.000 0.911 29 F CB 4.586 43.000 39.000 -0.976 0.000 1.190 29 F HN 0.508 8.493 8.300 -0.525 0.000 0.448 30 T N 7.705 121.669 114.554 -0.982 0.000 2.856 30 T HA 0.640 nan 4.350 nan 0.000 0.283 30 T C -1.965 172.372 174.700 -0.606 0.000 1.008 30 T CA -0.693 61.059 62.100 -0.579 0.000 0.997 30 T CB 2.153 70.760 68.868 -0.436 0.000 0.992 30 T HN 0.233 7.585 8.240 -1.480 0.000 0.454 31 V N 4.970 124.666 119.914 -0.362 0.000 2.444 31 V HA 0.473 nan 4.120 nan 0.000 0.294 31 V C -1.725 174.169 176.094 -0.333 0.000 1.022 31 V CA -1.060 60.967 62.300 -0.454 0.000 0.850 31 V CB 2.241 33.558 31.823 -0.843 0.000 0.992 31 V HN 0.895 8.943 8.190 -0.236 0.000 0.426 32 N N 6.861 125.389 118.700 -0.287 0.000 2.417 32 N HA 0.787 nan 4.740 nan 0.000 0.274 32 N C -2.616 172.801 175.510 -0.155 0.000 0.987 32 N CA -0.689 52.253 53.050 -0.180 0.000 0.912 32 N CB 2.874 41.272 38.487 -0.149 0.000 1.177 32 N HN 0.575 8.768 8.380 -0.311 0.000 0.490 33 L N 4.921 126.091 121.223 -0.088 0.000 2.341 33 L HA 0.805 nan 4.340 nan 0.000 0.278 33 L C -2.500 174.395 176.870 0.042 0.000 1.005 33 L CA -1.771 53.053 54.840 -0.027 0.000 0.818 33 L CB 3.263 45.336 42.059 0.023 0.000 1.259 33 L HN 0.876 9.068 8.230 -0.064 0.000 0.418 34 S N 5.583 121.327 115.700 0.074 0.000 2.677 34 S HA 0.700 nan 4.470 nan 0.000 0.304 34 S C -1.838 172.883 174.600 0.201 0.000 1.108 34 S CA -1.162 57.105 58.200 0.112 0.000 0.944 34 S CB 2.828 66.072 63.200 0.074 0.000 1.127 34 S HN 0.547 8.896 8.310 0.066 0.000 0.511 35 H N 1.104 120.229 119.070 0.093 0.000 2.917 35 H HA 0.542 nan 4.556 nan 0.000 0.279 35 H C -2.336 173.032 175.328 0.066 0.000 1.211 35 H CA -3.001 53.113 56.048 0.110 0.000 1.534 35 H CB 1.588 31.399 29.762 0.082 0.000 1.581 35 H HN -0.091 8.315 8.280 0.211 0.000 0.510 36 P HA -0.173 nan 4.420 nan 0.000 0.270 36 P C 0.068 177.482 177.300 0.190 0.000 1.216 36 P CA 0.331 63.534 63.100 0.172 0.000 0.788 36 P CB 0.641 32.419 31.700 0.129 0.000 0.883 37 G N -1.662 107.186 108.800 0.080 0.000 2.566 37 G HA2 -0.241 nan 3.960 nan 0.000 0.599 37 G HA3 -0.241 nan 3.960 nan 0.000 0.599 37 G C -1.222 173.659 174.900 -0.032 0.000 1.292 37 G CA -0.459 44.666 45.100 0.042 0.000 0.922 37 G HN 0.023 8.347 8.290 0.056 0.000 0.514 38 N N -0.928 117.746 118.700 -0.042 0.000 2.171 38 N HA 0.053 nan 4.740 nan 0.000 0.212 38 N C 0.014 175.473 175.510 -0.085 0.000 1.184 38 N CA -0.258 52.758 53.050 -0.058 0.000 0.888 38 N CB 1.568 40.038 38.487 -0.027 0.000 1.038 38 N HN 0.032 8.707 8.380 -0.018 -0.306 0.517 39 L N 1.535 122.691 121.223 -0.112 0.000 2.357 39 L HA 0.512 nan 4.340 nan 0.000 0.273 39 L C -1.837 174.939 176.870 -0.156 0.000 1.080 39 L CA -2.629 52.150 54.840 -0.102 0.000 0.803 39 L CB 0.110 42.135 42.059 -0.056 0.000 1.174 39 L HN -0.588 7.862 8.230 -0.123 -0.294 0.443 40 P HA 0.024 nan 4.420 nan 0.000 0.273 40 P C 0.091 177.363 177.300 -0.046 0.000 1.250 40 P CA -0.803 62.259 63.100 -0.063 0.000 0.793 40 P CB 0.890 32.582 31.700 -0.013 0.000 1.011 41 K N 0.520 120.919 120.400 -0.002 0.000 2.097 41 K HA -0.398 nan 4.320 nan 0.000 0.206 41 K C 1.304 178.006 176.600 0.168 0.000 1.049 41 K CA 3.918 60.243 56.287 0.062 0.000 0.933 41 K CB -0.176 32.381 32.500 0.096 0.000 0.717 41 K HN 0.687 8.935 8.250 -0.003 0.000 0.442 42 N N -4.604 114.201 118.700 0.175 0.000 2.461 42 N HA -0.109 nan 4.740 nan 0.000 0.188 42 N C 0.277 175.974 175.510 0.311 0.000 1.134 42 N CA 1.492 54.707 53.050 0.276 0.000 0.878 42 N CB -0.492 38.095 38.487 0.166 0.000 0.972 42 N HN 0.035 8.463 8.380 0.109 0.017 0.456 43 V N -2.468 117.549 119.914 0.172 0.000 3.359 43 V HA 0.132 nan 4.120 nan 0.000 0.245 43 V C -1.201 174.870 176.094 -0.038 0.000 1.247 43 V CA 1.679 64.060 62.300 0.135 0.000 1.145 43 V CB 1.867 33.732 31.823 0.069 0.000 0.906 43 V HN -0.556 7.513 8.190 0.089 0.174 0.464 44 M N -0.881 118.594 119.600 -0.208 0.000 4.045 44 M HA 0.259 nan 4.480 nan 0.000 0.498 44 M C -1.771 174.233 176.300 -0.493 0.000 1.896 44 M CA -1.619 53.479 55.300 -0.338 0.000 0.626 44 M CB 1.619 34.157 32.600 -0.103 0.000 1.458 44 M HN 0.316 8.532 8.290 -0.124 0.000 0.556 45 G N 0.114 108.529 108.800 -0.642 0.000 2.380 45 G HA2 -0.051 nan 3.960 nan 0.000 0.242 45 G HA3 -0.051 nan 3.960 nan 0.000 0.242 45 G C -0.677 174.072 174.900 -0.253 0.000 1.298 45 G CA 0.187 45.126 45.100 -0.269 0.000 0.878 45 G HN -0.385 7.443 8.290 -0.771 0.000 0.542 46 H N 4.192 123.322 119.070 0.101 0.000 2.690 46 H HA 0.412 nan 4.556 nan 0.000 0.368 46 H C -1.338 174.134 175.328 0.240 0.000 1.150 46 H CA -2.334 53.799 56.048 0.141 0.000 1.174 46 H CB 3.706 33.500 29.762 0.054 0.000 1.684 46 H HN 0.418 8.753 8.280 0.093 0.000 0.538 47 N N 0.396 119.358 118.700 0.436 0.000 2.697 47 N HA 0.462 nan 4.740 nan 0.000 0.272 47 N C -1.974 173.789 175.510 0.421 0.000 1.381 47 N CA -1.489 51.784 53.050 0.371 0.000 0.797 47 N CB 2.626 41.295 38.487 0.304 0.000 1.523 47 N HN -0.223 8.431 8.380 0.458 0.000 0.518 48 W N 0.370 121.737 121.300 0.112 0.000 2.554 48 W HA 0.220 nan 4.660 nan 0.000 0.324 48 W C -2.205 174.258 176.519 -0.093 0.000 1.018 48 W CA -0.814 56.518 57.345 -0.022 0.000 1.243 48 W CB 1.958 31.352 29.460 -0.110 0.000 1.345 48 W HN 0.198 8.616 8.180 0.397 0.000 0.441 49 V N 8.629 128.104 119.914 -0.732 0.000 2.628 49 V HA 0.769 nan 4.120 nan 0.000 0.306 49 V C -2.374 172.841 176.094 -1.465 0.000 1.045 49 V CA -1.880 59.904 62.300 -0.860 0.000 0.905 49 V CB 2.764 34.142 31.823 -0.742 0.000 0.997 49 V HN 0.871 8.554 8.190 -0.844 0.000 0.436 50 L N 6.192 126.795 121.223 -1.035 0.000 2.385 50 L HA 0.950 nan 4.340 nan 0.000 0.273 50 L C -2.625 174.037 176.870 -0.347 0.000 0.990 50 L CA -1.370 52.976 54.840 -0.823 0.000 0.821 50 L CB 3.690 45.260 42.059 -0.816 0.000 1.279 50 L HN 0.383 8.212 8.230 -0.668 0.000 0.412 51 S N 4.261 119.930 115.700 -0.053 0.000 2.688 51 S HA 0.570 nan 4.470 nan 0.000 0.275 51 S C -1.455 173.302 174.600 0.262 0.000 1.175 51 S CA -1.325 56.955 58.200 0.134 0.000 0.818 51 S CB 2.933 66.252 63.200 0.199 0.000 1.157 51 S HN 0.539 8.855 8.310 0.011 0.000 0.482 52 T N -5.104 109.567 114.554 0.195 0.000 2.802 52 T HA 0.116 nan 4.350 nan 0.000 0.305 52 T C 1.141 175.843 174.700 0.003 0.000 1.053 52 T CA -0.809 61.293 62.100 0.003 0.000 1.058 52 T CB 0.699 69.486 68.868 -0.136 0.000 0.988 52 T HN 0.354 8.687 8.240 0.155 0.000 0.539 53 A N 1.491 124.269 122.820 -0.071 0.000 1.933 53 A HA -0.282 nan 4.320 nan 0.000 0.218 53 A C 1.020 178.564 177.584 -0.065 0.000 1.175 53 A CA 2.931 54.940 52.037 -0.048 0.000 0.628 53 A CB -0.593 18.369 19.000 -0.063 0.000 0.814 53 A HN 0.463 8.416 8.150 -0.167 0.097 0.444 54 A N -4.845 117.932 122.820 -0.072 0.000 2.119 54 A HA -0.077 nan 4.320 nan 0.000 0.217 54 A C 0.811 178.361 177.584 -0.055 0.000 1.153 54 A CA 1.954 53.952 52.037 -0.064 0.000 0.692 54 A CB -0.390 18.574 19.000 -0.060 0.000 0.799 54 A HN 0.245 8.341 8.150 -0.089 0.000 0.458 55 D N -2.020 118.357 120.400 -0.037 0.000 2.366 55 D HA 0.160 nan 4.640 nan 0.000 0.205 55 D C 1.200 177.476 176.300 -0.041 0.000 1.022 55 D CA 1.127 55.115 54.000 -0.020 0.000 0.868 55 D CB 0.419 41.232 40.800 0.021 0.000 0.953 55 D HN -0.674 7.529 8.370 -0.028 0.151 0.514 56 M N 0.448 119.989 119.600 -0.099 0.000 2.088 56 M HA -0.548 nan 4.480 nan 0.000 0.256 56 M C 0.860 176.930 176.300 -0.385 0.000 1.071 56 M CA 4.845 59.940 55.300 -0.343 0.000 1.097 56 M CB 0.015 32.320 32.600 -0.491 0.000 1.315 56 M HN -0.785 7.462 8.290 -0.072 0.000 0.406 57 Q N -2.020 117.626 119.800 -0.256 0.000 2.135 57 Q HA -0.302 nan 4.340 nan 0.000 0.204 57 Q C 2.276 178.203 176.000 -0.123 0.000 0.981 57 Q CA 3.336 59.024 55.803 -0.192 0.000 0.856 57 Q CB -1.007 27.652 28.738 -0.133 0.000 0.902 57 Q HN 0.305 8.449 8.270 -0.210 0.000 0.425 58 G N -1.497 107.252 108.800 -0.085 0.000 2.408 58 G HA2 -0.282 nan 3.960 nan 0.000 0.217 58 G HA3 -0.282 nan 3.960 nan 0.000 0.217 58 G C 1.292 176.178 174.900 -0.022 0.000 1.150 58 G CA 1.850 46.924 45.100 -0.044 0.000 0.776 58 G HN -0.494 7.744 8.290 -0.087 0.000 0.542 59 V N 3.110 123.019 119.914 -0.008 0.000 2.307 59 V HA -0.334 nan 4.120 nan 0.000 0.245 59 V C 2.143 178.277 176.094 0.067 0.000 1.045 59 V CA 3.944 66.283 62.300 0.065 0.000 1.024 59 V CB -0.528 31.414 31.823 0.199 0.000 0.651 59 V HN -0.504 7.558 8.190 -0.037 0.106 0.449 60 V N -1.004 118.906 119.914 -0.007 0.000 2.295 60 V HA -0.473 nan 4.120 nan 0.000 0.246 60 V C 1.928 178.014 176.094 -0.014 0.000 1.049 60 V CA 5.114 67.407 62.300 -0.011 0.000 1.024 60 V CB -1.260 30.483 31.823 -0.134 0.000 0.648 60 V HN 0.192 8.317 8.190 -0.108 0.000 0.447 61 T N 2.031 116.565 114.554 -0.034 0.000 2.708 61 T HA -0.316 nan 4.350 nan 0.000 0.266 61 T C 1.707 176.405 174.700 -0.003 0.000 1.037 61 T CA 5.224 67.309 62.100 -0.024 0.000 1.146 61 T CB -0.614 68.234 68.868 -0.033 0.000 0.865 61 T HN 0.273 8.480 8.240 -0.054 0.000 0.435 62 D N 0.870 121.272 120.400 0.004 0.000 2.183 62 D HA -0.101 nan 4.640 nan 0.000 0.203 62 D C 2.306 178.624 176.300 0.029 0.000 0.969 62 D CA 2.792 56.798 54.000 0.011 0.000 0.842 62 D CB -0.598 40.206 40.800 0.007 0.000 0.957 62 D HN -0.176 8.194 8.370 -0.000 0.000 0.484 63 G N -0.429 108.400 108.800 0.049 0.000 2.446 63 G HA2 -0.349 nan 3.960 nan 0.000 0.217 63 G HA3 -0.349 nan 3.960 nan 0.000 0.217 63 G C 0.782 175.780 174.900 0.163 0.000 1.168 63 G CA 1.693 46.848 45.100 0.092 0.000 0.771 63 G HN 0.004 8.308 8.290 0.044 0.013 0.551 64 M N 1.838 121.501 119.600 0.105 0.000 2.073 64 M HA -0.423 nan 4.480 nan 0.000 0.258 64 M C 2.322 178.707 176.300 0.140 0.000 1.070 64 M CA 3.371 58.726 55.300 0.092 0.000 1.103 64 M CB 0.037 32.625 32.600 -0.020 0.000 1.321 64 M HN -0.180 8.141 8.290 0.053 0.000 0.405 65 A N -2.934 119.924 122.820 0.062 0.000 2.067 65 A HA -0.150 nan 4.320 nan 0.000 0.219 65 A C 1.071 178.663 177.584 0.014 0.000 1.158 65 A CA 2.251 54.307 52.037 0.032 0.000 0.661 65 A CB -0.826 18.180 19.000 0.011 0.000 0.801 65 A HN -0.228 7.947 8.150 0.042 0.000 0.452 66 S N -3.060 112.648 115.700 0.013 0.000 2.522 66 S HA -0.128 nan 4.470 nan 0.000 0.227 66 S C -0.577 173.939 174.600 -0.139 0.000 0.986 66 S CA 0.706 58.879 58.200 -0.046 0.000 0.929 66 S CB 0.426 63.602 63.200 -0.039 0.000 0.769 66 S HN -0.505 7.683 8.310 0.049 0.151 0.529 67 G N -1.272 107.400 108.800 -0.213 0.000 2.746 67 G HA2 -0.288 nan 3.960 nan 0.000 0.685 67 G HA3 -0.288 nan 3.960 nan 0.000 0.685 67 G C -0.868 173.450 174.900 -0.969 0.000 1.350 67 G CA -0.625 44.206 45.100 -0.448 0.000 0.837 67 G HN -0.870 7.351 8.290 -0.055 0.036 0.564 68 L N 0.169 120.800 121.223 -0.986 0.000 2.093 68 L HA -0.132 nan 4.340 nan 0.000 0.208 68 L C 1.154 177.792 176.870 -0.387 0.000 1.085 68 L CA 2.724 57.055 54.840 -0.848 0.000 0.755 68 L CB -0.538 41.309 42.059 -0.354 0.000 0.904 68 L HN 0.245 8.094 8.230 -0.636 0.000 0.435 69 D N -2.380 117.865 120.400 -0.258 0.000 2.265 69 D HA -0.270 nan 4.640 nan 0.000 0.208 69 D C 0.792 177.018 176.300 -0.123 0.000 0.977 69 D CA 2.333 56.248 54.000 -0.141 0.000 0.871 69 D CB -1.116 39.622 40.800 -0.103 0.000 0.925 69 D HN 0.486 8.699 8.370 -0.262 0.000 0.485 70 K N -1.976 118.318 120.400 -0.177 0.000 2.437 70 K HA 0.153 nan 4.320 nan 0.000 0.205 70 K C -0.918 175.623 176.600 -0.098 0.000 1.026 70 K CA -1.315 54.902 56.287 -0.118 0.000 1.153 70 K CB -0.106 32.325 32.500 -0.116 0.000 0.863 70 K HN -0.800 7.142 8.250 -0.269 0.146 0.502 71 D N -1.230 119.106 120.400 -0.106 0.000 2.837 71 D HA -0.385 nan 4.640 nan 0.000 0.230 71 D C -0.808 175.549 176.300 0.094 0.000 1.152 71 D CA 1.490 55.496 54.000 0.011 0.000 0.736 71 D CB -1.903 38.948 40.800 0.085 0.000 1.084 71 D HN 0.054 8.173 8.370 -0.142 0.166 0.429 72 Y N -7.273 113.013 120.300 -0.022 0.000 3.305 72 Y HA -0.487 nan 4.550 nan 0.000 0.212 72 Y C -1.686 174.196 175.900 -0.030 0.000 1.248 72 Y CA 1.622 59.691 58.100 -0.051 0.000 1.359 72 Y CB -2.535 35.878 38.460 -0.079 0.000 1.407 72 Y HN -0.268 7.718 8.280 -0.451 0.023 0.572 73 L N -3.805 117.446 121.223 0.047 0.000 2.371 73 L HA 0.248 nan 4.340 nan 0.000 0.262 73 L C -0.957 175.894 176.870 -0.032 0.000 1.006 73 L CA -2.191 52.642 54.840 -0.011 0.000 0.818 73 L CB 4.377 46.360 42.059 -0.127 0.000 1.354 73 L HN -0.812 7.398 8.230 -0.013 0.012 0.415 74 K N 2.963 123.347 120.400 -0.027 0.000 2.249 74 K HA 0.212 nan 4.320 nan 0.000 0.280 74 K C -2.103 174.474 176.600 -0.039 0.000 1.033 74 K CA -2.432 53.841 56.287 -0.024 0.000 0.946 74 K CB 0.724 33.218 32.500 -0.010 0.000 1.005 74 K HN 0.348 8.585 8.250 -0.021 0.000 0.469 75 P HA -0.017 nan 4.420 nan 0.000 0.271 75 P C -0.942 176.351 177.300 -0.011 0.000 1.220 75 P CA 0.401 63.488 63.100 -0.023 0.000 0.768 75 P CB 0.087 31.777 31.700 -0.015 0.000 0.848 76 D N 0.001 120.400 120.400 -0.002 0.000 2.723 76 D HA -0.357 nan 4.640 nan 0.000 0.236 76 D C -0.983 175.321 176.300 0.007 0.000 1.138 76 D CA 1.165 55.172 54.000 0.012 0.000 0.676 76 D CB -0.779 40.030 40.800 0.015 0.000 1.069 76 D HN 0.196 8.565 8.370 -0.002 0.000 0.430 77 D N -0.307 120.090 120.400 -0.005 0.000 2.346 77 D HA 0.024 nan 4.640 nan 0.000 0.260 77 D C 1.634 177.942 176.300 0.013 0.000 1.252 77 D CA -0.211 53.789 54.000 -0.001 0.000 0.895 77 D CB 0.999 41.792 40.800 -0.011 0.000 1.097 77 D HN -0.404 7.953 8.370 -0.022 0.000 0.489 78 S N 7.719 123.429 115.700 0.017 0.000 2.407 78 S HA -0.292 nan 4.470 nan 0.000 0.235 78 S C 1.240 175.857 174.600 0.028 0.000 1.036 78 S CA 2.856 61.069 58.200 0.023 0.000 1.013 78 S CB -0.140 63.071 63.200 0.019 0.000 0.820 78 S HN 0.250 8.568 8.310 0.013 0.000 0.476 79 R N -0.778 119.739 120.500 0.029 0.000 2.275 79 R HA 0.032 nan 4.340 nan 0.000 0.199 79 R C -0.509 175.817 176.300 0.043 0.000 0.989 79 R CA 0.261 56.386 56.100 0.041 0.000 1.016 79 R CB 0.604 30.931 30.300 0.044 0.000 0.918 79 R HN -0.612 7.890 8.270 0.024 -0.218 0.473 80 V N 0.626 120.557 119.914 0.027 0.000 2.389 80 V HA -0.028 nan 4.120 nan 0.000 0.264 80 V C -0.219 175.876 176.094 0.002 0.000 1.049 80 V CA 0.792 63.095 62.300 0.005 0.000 0.932 80 V CB -0.845 30.976 31.823 -0.003 0.000 1.011 80 V HN -0.536 7.502 8.190 0.025 0.166 0.475 81 I N 7.796 128.333 120.570 -0.054 0.000 2.277 81 I HA -0.111 nan 4.170 nan 0.000 0.243 81 I C -0.757 175.291 176.117 -0.114 0.000 1.094 81 I CA 2.477 63.724 61.300 -0.089 0.000 1.393 81 I CB 0.942 38.837 38.000 -0.175 0.000 1.078 81 I HN -0.077 8.085 8.210 -0.081 0.000 0.417 82 A N -5.416 117.298 122.820 -0.176 0.000 2.606 82 A HA 0.399 nan 4.320 nan 0.000 0.293 82 A C -3.115 174.486 177.584 0.029 0.000 1.082 82 A CA -0.498 51.478 52.037 -0.101 0.000 0.685 82 A CB 2.286 21.085 19.000 -0.335 0.000 1.284 82 A HN -0.855 7.161 8.150 -0.223 0.000 0.408 83 H N -3.031 116.074 119.070 0.058 0.000 3.094 83 H HA 0.622 nan 4.556 nan 0.000 0.346 83 H C -0.687 174.741 175.328 0.166 0.000 1.238 83 H CA -1.031 55.074 56.048 0.095 0.000 1.209 83 H CB 2.595 32.360 29.762 0.006 0.000 1.911 83 H HN -0.275 7.942 8.280 -0.104 0.000 0.540 84 T N -2.586 112.099 114.554 0.220 0.000 2.814 84 T HA 0.246 nan 4.350 nan 0.000 0.284 84 T C -0.205 174.629 174.700 0.222 0.000 0.998 84 T CA -1.519 60.662 62.100 0.135 0.000 0.935 84 T CB 1.018 69.996 68.868 0.183 0.000 1.167 84 T HN 0.275 8.730 8.240 0.358 0.000 0.545 85 K N -1.371 119.134 120.400 0.175 0.000 2.127 85 K HA 0.210 nan 4.320 nan 0.000 0.240 85 K C -0.904 175.828 176.600 0.220 0.000 1.024 85 K CA -2.433 53.977 56.287 0.205 0.000 0.918 85 K CB 0.552 33.136 32.500 0.140 0.000 1.108 85 K HN 0.060 8.691 8.250 0.123 -0.307 0.485 86 L N 0.480 121.832 121.223 0.215 0.000 2.319 86 L HA 0.145 nan 4.340 nan 0.000 0.280 86 L C -0.230 176.761 176.870 0.200 0.000 1.099 86 L CA -0.332 54.654 54.840 0.243 0.000 0.828 86 L CB 0.839 43.065 42.059 0.278 0.000 1.150 86 L HN -0.399 8.149 8.230 0.191 -0.203 0.442 87 I N 1.081 121.776 120.570 0.209 0.000 2.797 87 I HA 0.560 nan 4.170 nan 0.000 0.307 87 I C -1.498 174.739 176.117 0.201 0.000 1.033 87 I CA -2.311 59.097 61.300 0.180 0.000 1.071 87 I CB 3.504 41.614 38.000 0.182 0.000 1.255 87 I HN 0.884 9.136 8.210 0.242 0.103 0.445 88 G N -0.676 108.186 108.800 0.104 0.000 2.820 88 G HA2 0.546 nan 3.960 nan 0.000 0.291 88 G HA3 0.546 nan 3.960 nan 0.000 0.291 88 G C -0.746 173.976 174.900 -0.297 0.000 1.323 88 G CA -2.316 42.746 45.100 -0.062 0.000 1.055 88 G HN -0.253 8.316 8.290 0.076 -0.233 0.520 89 S N 1.403 116.725 115.700 -0.631 0.000 2.558 89 S HA -0.309 nan 4.470 nan 0.000 0.288 89 S C 1.221 175.716 174.600 -0.175 0.000 1.318 89 S CA 2.393 60.281 58.200 -0.520 0.000 1.056 89 S CB -0.161 62.799 63.200 -0.401 0.000 0.853 89 S HN -0.111 7.847 8.310 -0.587 0.000 0.505 90 G N 5.391 114.146 108.800 -0.074 0.000 2.234 90 G HA2 -0.321 nan 3.960 nan 0.000 0.260 90 G HA3 -0.321 nan 3.960 nan 0.000 0.260 90 G C -0.499 174.403 174.900 0.005 0.000 0.987 90 G CA 0.210 45.296 45.100 -0.023 0.000 0.625 90 G HN 0.308 8.570 8.290 -0.047 0.000 0.532 91 E N 0.106 120.317 120.200 0.018 0.000 2.292 91 E HA 0.224 nan 4.350 nan 0.000 0.258 91 E C -1.759 174.883 176.600 0.070 0.000 1.115 91 E CA -0.773 55.653 56.400 0.043 0.000 0.929 91 E CB 1.505 31.235 29.700 0.051 0.000 1.161 91 E HN -0.585 7.677 8.360 -0.000 0.098 0.453 92 K N -0.693 119.743 120.400 0.061 0.000 2.546 92 K HA 0.384 nan 4.320 nan 0.000 0.264 92 K C -2.210 174.419 176.600 0.048 0.000 0.937 92 K CA -0.778 55.542 56.287 0.055 0.000 0.833 92 K CB 2.775 35.293 32.500 0.029 0.000 1.378 92 K HN -0.297 7.984 8.250 0.052 0.000 0.432 93 D N 2.745 123.169 120.400 0.041 0.000 2.655 93 D HA 0.335 nan 4.640 nan 0.000 0.229 93 D C -2.293 174.004 176.300 -0.005 0.000 1.229 93 D CA -0.494 53.524 54.000 0.029 0.000 0.807 93 D CB 3.568 44.404 40.800 0.061 0.000 1.514 93 D HN 0.247 8.640 8.370 0.038 0.000 0.444 94 S N 1.329 117.015 115.700 -0.022 0.000 2.599 94 S HA 0.916 nan 4.470 nan 0.000 0.294 94 S C -2.226 172.349 174.600 -0.041 0.000 1.094 94 S CA -1.319 56.847 58.200 -0.057 0.000 0.931 94 S CB 3.312 66.467 63.200 -0.075 0.000 1.093 94 S HN 0.004 8.306 8.310 -0.014 0.000 0.488 95 V N 1.117 121.005 119.914 -0.044 0.000 2.733 95 V HA 0.400 nan 4.120 nan 0.000 0.306 95 V C -2.160 173.962 176.094 0.047 0.000 1.084 95 V CA -0.946 61.366 62.300 0.020 0.000 0.905 95 V CB 4.141 36.008 31.823 0.074 0.000 1.010 95 V HN 0.430 8.566 8.190 -0.090 0.000 0.424 96 T N 9.157 123.737 114.554 0.044 0.000 2.859 96 T HA 0.862 nan 4.350 nan 0.000 0.281 96 T C -1.118 173.669 174.700 0.144 0.000 1.005 96 T CA -1.042 61.053 62.100 -0.009 0.000 1.025 96 T CB 0.869 69.692 68.868 -0.075 0.000 0.977 96 T HN -0.079 8.182 8.240 0.035 0.000 0.458 97 F N 0.772 120.745 119.950 0.039 0.000 2.664 97 F HA 0.390 nan 4.527 nan 0.000 0.317 97 F C -2.180 173.654 175.800 0.057 0.000 1.108 97 F CA -2.906 55.125 58.000 0.052 0.000 0.957 97 F CB 2.432 41.480 39.000 0.081 0.000 1.365 97 F HN 0.774 8.818 8.300 -0.428 0.000 0.475 98 D N 0.783 121.325 120.400 0.236 0.000 2.343 98 D HA 0.016 nan 4.640 nan 0.000 0.255 98 D C 1.477 177.872 176.300 0.158 0.000 1.187 98 D CA 1.708 55.781 54.000 0.121 0.000 0.875 98 D CB 0.832 41.698 40.800 0.110 0.000 1.136 98 D HN 0.095 8.650 8.370 0.307 0.000 0.469 99 V N 6.141 126.073 119.914 0.030 0.000 2.626 99 V HA -0.316 nan 4.120 nan 0.000 0.252 99 V C 1.681 177.804 176.094 0.048 0.000 1.067 99 V CA 3.243 65.560 62.300 0.028 0.000 1.081 99 V CB -0.383 31.426 31.823 -0.023 0.000 0.686 99 V HN 0.097 8.274 8.190 -0.021 0.000 0.468 100 S N -0.156 115.573 115.700 0.049 0.000 2.440 100 S HA -0.270 nan 4.470 nan 0.000 0.238 100 S C 0.958 175.593 174.600 0.057 0.000 1.010 100 S CA 2.924 61.152 58.200 0.046 0.000 0.972 100 S CB -0.688 62.538 63.200 0.042 0.000 0.774 100 S HN 0.315 8.628 8.310 0.044 0.024 0.501 101 K N -0.380 120.064 120.400 0.074 0.000 2.486 101 K HA -0.071 nan 4.320 nan 0.000 0.194 101 K C -0.379 176.239 176.600 0.030 0.000 1.033 101 K CA 0.672 56.998 56.287 0.065 0.000 1.004 101 K CB 0.625 33.173 32.500 0.081 0.000 0.798 101 K HN -0.712 7.431 8.250 0.100 0.167 0.495 102 L N 0.048 121.267 121.223 -0.007 0.000 2.272 102 L HA 0.175 nan 4.340 nan 0.000 0.284 102 L C -1.278 175.654 176.870 0.103 0.000 1.045 102 L CA -1.017 53.773 54.840 -0.084 0.000 0.842 102 L CB -0.254 41.659 42.059 -0.243 0.000 1.224 102 L HN -0.224 7.855 8.230 0.020 0.163 0.430 103 K N 5.412 125.960 120.400 0.246 0.000 2.312 103 K HA 0.020 nan 4.320 nan 0.000 0.287 103 K C -0.787 175.943 176.600 0.216 0.000 1.062 103 K CA -0.444 55.957 56.287 0.190 0.000 0.934 103 K CB 1.010 33.603 32.500 0.155 0.000 1.027 103 K HN 0.449 8.929 8.250 0.384 0.000 0.478 104 E N 5.843 126.124 120.200 0.135 0.000 2.415 104 E HA -0.131 nan 4.350 nan 0.000 0.262 104 E C -0.112 176.526 176.600 0.064 0.000 1.038 104 E CA 0.746 57.209 56.400 0.105 0.000 0.921 104 E CB 0.259 29.999 29.700 0.067 0.000 0.950 104 E HN 0.364 8.786 8.360 0.104 0.000 0.438 105 G N 1.087 109.908 108.800 0.035 0.000 2.255 105 G HA2 -0.395 nan 3.960 nan 0.000 0.239 105 G HA3 -0.395 nan 3.960 nan 0.000 0.239 105 G C -0.957 173.920 174.900 -0.039 0.000 1.083 105 G CA -0.052 45.048 45.100 0.001 0.000 0.826 105 G HN 0.410 8.726 8.290 0.043 0.000 0.493 106 E N -2.046 118.103 120.200 -0.085 0.000 2.401 106 E HA 0.065 nan 4.350 nan 0.000 0.283 106 E C -2.240 174.155 176.600 -0.342 0.000 1.053 106 E CA -0.673 55.579 56.400 -0.246 0.000 0.842 106 E CB 1.941 31.443 29.700 -0.330 0.000 1.222 106 E HN -0.530 7.804 8.360 -0.044 0.000 0.429 107 Q N 1.539 121.111 119.800 -0.379 0.000 2.274 107 Q HA 0.454 nan 4.340 nan 0.000 0.260 107 Q C -1.155 174.595 176.000 -0.417 0.000 0.974 107 Q CA -0.941 54.703 55.803 -0.263 0.000 0.876 107 Q CB 2.066 30.738 28.738 -0.111 0.000 1.297 107 Q HN 0.312 8.381 8.270 -0.336 0.000 0.446 108 Y N 0.737 121.044 120.300 0.012 0.000 2.562 108 Y HA 0.759 nan 4.550 nan 0.000 0.343 108 Y C -0.778 175.138 175.900 0.026 0.000 1.025 108 Y CA -1.790 56.317 58.100 0.011 0.000 1.082 108 Y CB 3.608 42.065 38.460 -0.005 0.000 1.264 108 Y HN 0.062 8.442 8.280 0.165 0.000 0.478 109 M N 0.255 119.986 119.600 0.218 0.000 2.393 109 M HA 0.483 nan 4.480 nan 0.000 0.299 109 M C -1.838 174.530 176.300 0.114 0.000 1.103 109 M CA -1.510 53.909 55.300 0.198 0.000 0.910 109 M CB 4.092 36.839 32.600 0.245 0.000 1.659 109 M HN 0.631 9.074 8.290 0.255 0.000 0.445 110 S N 1.514 117.226 115.700 0.020 0.000 2.472 110 S HA 0.892 nan 4.470 nan 0.000 0.303 110 S C -1.432 173.119 174.600 -0.083 0.000 1.099 110 S CA -1.250 56.701 58.200 -0.416 0.000 1.077 110 S CB 1.250 64.257 63.200 -0.321 0.000 1.031 110 S HN 0.626 8.892 8.310 0.114 0.112 0.487 111 F N -3.014 116.797 119.950 -0.232 0.000 2.773 111 F HA 0.696 nan 4.527 nan 0.000 0.314 111 F C -2.106 173.784 175.800 0.150 0.000 1.160 111 F CA -1.928 56.115 58.000 0.070 0.000 0.920 111 F CB 2.136 41.141 39.000 0.009 0.000 1.323 111 F HN 0.560 8.143 8.300 -1.195 0.000 0.457 112 C N 1.217 120.773 119.300 0.426 0.000 2.307 112 C HA 0.482 nan 4.460 nan 0.000 0.340 112 C C 0.305 175.496 174.990 0.336 0.000 1.275 112 C CA -1.213 58.010 59.018 0.341 0.000 1.811 112 C CB 1.337 29.221 27.740 0.241 0.000 2.372 112 C HN 0.092 8.566 8.230 0.407 0.000 0.531 113 T N 3.839 118.564 114.554 0.284 0.000 3.107 113 T HA 0.085 nan 4.350 nan 0.000 0.249 113 T C 0.311 175.036 174.700 0.041 0.000 1.096 113 T CA -0.649 61.581 62.100 0.217 0.000 1.012 113 T CB -0.086 68.913 68.868 0.219 0.000 0.977 113 T HN 0.147 8.842 8.240 0.253 -0.303 0.527 114 F N 5.656 125.493 119.950 -0.189 0.000 2.623 114 F HA -0.017 nan 4.527 nan 0.000 0.383 114 F C -1.902 173.545 175.800 -0.589 0.000 1.077 114 F CA -2.075 55.552 58.000 -0.621 0.000 1.268 114 F CB 0.723 39.261 39.000 -0.770 0.000 1.053 114 F HN -0.859 7.525 8.300 0.213 0.043 0.571 115 P HA -0.149 nan 4.420 nan 0.000 0.262 115 P C -0.026 177.266 177.300 -0.013 0.000 1.182 115 P CA 0.911 63.810 63.100 -0.336 0.000 0.761 115 P CB -0.252 31.191 31.700 -0.428 0.000 0.795 116 G N 4.995 113.814 108.800 0.032 0.000 2.396 116 G HA2 -0.489 nan 3.960 nan 0.000 0.242 116 G HA3 -0.489 nan 3.960 nan 0.000 0.242 116 G C 1.048 176.053 174.900 0.176 0.000 1.069 116 G CA 1.263 46.425 45.100 0.104 0.000 0.633 116 G HN 0.588 8.866 8.290 -0.020 0.000 0.517 117 H N 3.341 122.444 119.070 0.054 0.000 2.387 117 H HA -0.311 nan 4.556 nan 0.000 0.299 117 H C 1.788 177.092 175.328 -0.041 0.000 1.099 117 H CA 2.705 58.756 56.048 0.005 0.000 1.315 117 H CB -0.031 29.762 29.762 0.052 0.000 1.380 117 H HN -0.230 8.192 8.280 0.404 0.100 0.513 118 S N -0.903 114.864 115.700 0.111 0.000 2.469 118 S HA -0.274 nan 4.470 nan 0.000 0.238 118 S C 0.613 175.212 174.600 -0.002 0.000 0.998 118 S CA 2.627 60.859 58.200 0.053 0.000 0.957 118 S CB -0.945 62.260 63.200 0.010 0.000 0.764 118 S HN 0.079 8.464 8.310 0.126 0.000 0.514 119 A N 1.027 123.840 122.820 -0.012 0.000 1.933 119 A HA -0.191 nan 4.320 nan 0.000 0.218 119 A C 1.376 178.939 177.584 -0.036 0.000 1.175 119 A CA 2.708 54.729 52.037 -0.026 0.000 0.628 119 A CB 0.065 19.051 19.000 -0.023 0.000 0.814 119 A HN -0.474 7.637 8.150 0.005 0.042 0.444 120 L N -4.296 116.889 121.223 -0.063 0.000 2.388 120 L HA 0.041 nan 4.340 nan 0.000 0.209 120 L C 1.378 178.178 176.870 -0.117 0.000 1.061 120 L CA 1.001 55.786 54.840 -0.092 0.000 0.834 120 L CB 0.883 42.859 42.059 -0.138 0.000 1.029 120 L HN -0.660 7.513 8.230 -0.068 0.016 0.473 121 M N -0.135 119.360 119.600 -0.176 0.000 3.561 121 M HA -0.009 nan 4.480 nan 0.000 0.230 121 M C -1.906 174.437 176.300 0.071 0.000 1.387 121 M CA 0.205 55.330 55.300 -0.291 0.000 1.570 121 M CB -1.678 30.544 32.600 -0.630 0.000 1.057 121 M HN -0.070 8.131 8.290 -0.148 0.000 0.607 122 K N -1.102 119.398 120.400 0.167 0.000 2.512 122 K HA 0.760 nan 4.320 nan 0.000 0.263 122 K C -1.322 175.424 176.600 0.244 0.000 0.966 122 K CA -1.821 54.616 56.287 0.250 0.000 0.851 122 K CB 3.920 36.496 32.500 0.127 0.000 1.395 122 K HN -0.431 7.843 8.250 0.110 0.042 0.440 123 G N -1.227 107.711 108.800 0.230 0.000 2.649 123 G HA2 0.355 nan 3.960 nan 0.000 0.290 123 G HA3 0.355 nan 3.960 nan 0.000 0.290 123 G C -1.913 173.077 174.900 0.150 0.000 1.426 123 G CA 0.356 45.567 45.100 0.184 0.000 0.794 123 G HN 0.309 8.746 8.290 0.246 0.000 0.483 124 T N -2.244 112.386 114.554 0.126 0.000 2.925 124 T HA 0.694 nan 4.350 nan 0.000 0.285 124 T C -1.683 173.092 174.700 0.125 0.000 1.021 124 T CA -2.439 59.730 62.100 0.115 0.000 1.042 124 T CB 2.149 71.069 68.868 0.087 0.000 1.037 124 T HN 0.361 8.580 8.240 0.120 0.093 0.481 125 L N 2.748 124.052 121.223 0.136 0.000 2.319 125 L HA 0.658 nan 4.340 nan 0.000 0.281 125 L C -1.708 175.230 176.870 0.114 0.000 1.005 125 L CA -0.833 54.079 54.840 0.121 0.000 0.828 125 L CB 2.586 44.719 42.059 0.123 0.000 1.227 125 L HN -0.074 8.248 8.230 0.153 0.000 0.415 126 T N 8.374 122.970 114.554 0.069 0.000 2.909 126 T HA 0.389 nan 4.350 nan 0.000 0.286 126 T C -1.753 172.961 174.700 0.023 0.000 1.002 126 T CA -0.444 61.691 62.100 0.059 0.000 1.074 126 T CB 1.466 70.361 68.868 0.045 0.000 0.984 126 T HN 0.634 8.906 8.240 0.053 0.000 0.495 127 L N 3.215 124.460 121.223 0.037 0.000 2.362 127 L HA 0.868 nan 4.340 nan 0.000 0.271 127 L C -1.659 175.220 176.870 0.015 0.000 1.002 127 L CA -1.041 53.803 54.840 0.007 0.000 0.818 127 L CB 3.216 45.297 42.059 0.038 0.000 1.298 127 L HN 0.100 8.365 8.230 0.059 0.000 0.420 128 K N 0.000 120.402 120.400 0.003 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.294 56.287 0.011 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 8.243 8.250 -0.012 0.000 0.543