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 3d7j_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXFSITVRD HIXIAHSFRG DVFGPAQRLH GATFLVDATF RREQLDEDNI DATA SEQUENCE VVDIGLATQE LGAVVGALNY RNLDNEPDFA GVNTSTEFLA KVIADRLAER DATA SEQUENCE VHKGALGEGA RGLAGLTVTL HESHVAWASY ERAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.641 174.600 0.068 0.000 1.055 -1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 -1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 S N 1.211 117.066 115.700 0.259 0.000 2.579 3 S HA 0.943 5.413 4.470 0.000 0.000 0.272 3 S C -1.483 173.222 174.600 0.175 0.000 1.141 3 S CA -0.780 57.533 58.200 0.187 0.000 0.843 3 S CB 2.303 65.572 63.200 0.116 0.000 1.122 3 S HN 1.064 nan 8.310 nan 0.000 0.468 4 I N -1.306 119.376 120.570 0.186 0.000 2.730 4 I HA 0.886 5.056 4.170 0.000 0.000 0.298 4 I C -0.859 175.378 176.117 0.200 0.000 1.089 4 I CA -0.445 60.957 61.300 0.171 0.000 1.041 4 I CB 2.193 40.281 38.000 0.147 0.000 1.235 4 I HN 0.612 nan 8.210 nan 0.000 0.423 5 T N 4.721 119.361 114.554 0.143 0.000 2.886 5 T HA 0.714 5.064 4.350 0.000 0.000 0.292 5 T C -0.654 174.118 174.700 0.119 0.000 1.012 5 T CA -0.596 61.575 62.100 0.117 0.000 0.982 5 T CB 1.705 70.608 68.868 0.058 0.000 1.018 5 T HN 0.858 nan 8.240 nan 0.000 0.451 6 V N 1.242 121.242 119.914 0.143 0.000 2.769 6 V HA 0.821 4.941 4.120 0.000 0.000 0.312 6 V C -0.516 175.633 176.094 0.092 0.000 1.061 6 V CA -1.320 61.051 62.300 0.118 0.000 0.931 6 V CB 1.942 33.854 31.823 0.148 0.000 1.010 6 V HN 0.882 nan 8.190 nan 0.000 0.433 7 R N 2.155 122.697 120.500 0.070 0.000 2.437 7 R HA 0.610 4.950 4.340 0.000 0.000 0.310 7 R C -1.217 175.133 176.300 0.083 0.000 0.955 7 R CA -0.325 55.813 56.100 0.064 0.000 0.851 7 R CB 1.656 31.972 30.300 0.026 0.000 1.161 7 R HN 1.025 nan 8.270 nan 0.000 0.446 8 D N 0.833 121.297 120.400 0.107 0.000 2.758 8 D HA 0.389 5.029 4.640 0.000 0.000 0.262 8 D C -1.316 175.114 176.300 0.217 0.000 1.113 8 D CA -0.019 54.066 54.000 0.142 0.000 1.114 8 D CB 1.534 42.391 40.800 0.095 0.000 1.363 8 D HN 0.743 nan 8.370 nan 0.000 0.617 9 H N -1.418 117.671 119.070 0.031 0.000 3.042 9 H HA 0.522 5.078 4.556 0.000 0.000 0.346 9 H C -1.028 174.299 175.328 -0.002 0.000 1.294 9 H CA -0.745 55.323 56.048 0.033 0.000 1.141 9 H CB 0.559 30.330 29.762 0.015 0.000 1.872 9 H HN 0.482 nan 8.280 nan 0.000 0.541 13 A N 1.409 124.115 122.820 -0.190 0.000 2.337 13 A HA 1.038 5.358 4.320 0.000 0.000 0.331 13 A C -0.739 176.734 177.584 -0.185 0.000 1.137 13 A CA 0.071 51.993 52.037 -0.192 0.000 0.807 13 A CB 0.629 19.575 19.000 -0.089 0.000 1.250 13 A HN 1.517 nan 8.150 nan 0.000 0.468 14 H N -1.482 117.364 119.070 -0.373 0.000 2.935 14 H HA 0.672 5.228 4.556 0.000 0.000 0.297 14 H C -0.942 174.007 175.328 -0.631 0.000 1.423 14 H CA -0.427 55.361 56.048 -0.435 0.000 1.161 14 H CB 0.883 30.391 29.762 -0.424 0.000 1.841 14 H HN 0.909 nan 8.280 nan 0.000 0.506 15 S N 0.692 116.094 115.700 -0.497 0.000 2.632 15 S HA 0.692 5.162 4.470 0.000 0.000 0.289 15 S C -1.286 172.879 174.600 -0.726 0.000 1.115 15 S CA -0.893 56.993 58.200 -0.523 0.000 0.889 15 S CB 1.837 64.932 63.200 -0.175 0.000 1.116 15 S HN 0.441 nan 8.310 nan 0.000 0.486 16 F N 0.463 120.247 119.950 -0.276 0.000 2.507 16 F HA 0.616 5.143 4.527 0.000 0.000 0.327 16 F C 0.694 176.344 175.800 -0.251 0.000 1.068 16 F CA -1.105 56.591 58.000 -0.507 0.000 0.965 16 F CB 1.800 40.113 39.000 -1.146 0.000 1.192 16 F HN 0.562 nan 8.300 nan 0.000 0.476 17 R N 1.506 122.016 120.500 0.017 0.000 2.255 17 R HA 0.675 5.015 4.340 0.000 0.000 0.326 17 R C -0.724 175.752 176.300 0.293 0.000 0.986 17 R CA -0.275 55.895 56.100 0.116 0.000 0.847 17 R CB 1.060 31.398 30.300 0.063 0.000 1.111 17 R HN 0.919 nan 8.270 nan 0.000 0.452 18 G N 3.310 112.285 108.800 0.292 0.000 2.801 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.648 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.648 18 G C -0.229 174.801 174.900 0.217 0.000 1.415 18 G CA -0.278 44.981 45.100 0.265 0.000 0.887 18 G HN 0.728 nan 8.290 nan 0.000 0.627 19 D N 0.808 121.257 120.400 0.081 0.000 2.190 19 D HA -0.147 4.494 4.640 0.000 0.000 0.200 19 D C 2.422 178.707 176.300 -0.024 0.000 0.992 19 D CA 2.146 56.169 54.000 0.038 0.000 0.854 19 D CB 0.282 41.086 40.800 0.007 0.000 0.936 19 D HN 0.732 nan 8.370 nan 0.000 0.462 20 V N -0.559 119.268 119.914 -0.146 0.000 2.568 20 V HA -0.213 3.907 4.120 0.000 0.000 0.253 20 V C 1.462 177.333 176.094 -0.373 0.000 1.072 20 V CA 1.525 63.632 62.300 -0.322 0.000 1.084 20 V CB -0.664 30.858 31.823 -0.502 0.000 0.676 20 V HN 0.235 nan 8.190 nan 0.000 0.469 21 F N 0.859 120.801 119.950 -0.014 0.000 2.748 21 F HA 0.400 4.927 4.527 0.000 0.000 0.299 21 F C 1.861 177.678 175.800 0.027 0.000 1.154 21 F CA 0.649 58.655 58.000 0.010 0.000 1.446 21 F CB -0.909 38.142 39.000 0.085 0.000 1.112 21 F HN 0.359 nan 8.300 nan 0.000 0.584 22 G N 1.752 110.629 108.800 0.129 0.000 2.622 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.307 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.307 22 G C -1.224 173.730 174.900 0.090 0.000 1.226 22 G CA 0.266 45.412 45.100 0.077 0.000 0.997 22 G HN 0.203 nan 8.290 nan 0.000 0.551 23 P HA 0.125 nan 4.420 nan 0.000 0.226 23 P C 1.497 178.785 177.300 -0.020 0.000 1.153 23 P CA 2.142 65.249 63.100 0.012 0.000 0.777 23 P CB -0.293 31.396 31.700 -0.017 0.000 0.794 24 A N -0.104 122.735 122.820 0.030 0.000 2.239 24 A HA -0.084 4.236 4.320 0.000 0.000 0.209 24 A C 2.132 179.837 177.584 0.203 0.000 1.171 24 A CA 0.521 52.572 52.037 0.024 0.000 0.768 24 A CB -0.961 18.216 19.000 0.295 0.000 0.790 24 A HN 0.203 nan 8.150 nan 0.000 0.478 25 Q N -0.061 119.846 119.800 0.179 0.000 2.291 25 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 25 Q C 0.510 176.555 176.000 0.075 0.000 0.970 25 Q CA 0.453 56.337 55.803 0.135 0.000 0.876 25 Q CB 0.030 28.849 28.738 0.135 0.000 0.935 25 Q HN 0.589 nan 8.270 nan 0.000 0.455 26 R N 0.862 121.407 120.500 0.076 0.000 2.582 26 R HA 0.141 4.481 4.340 0.000 0.000 0.271 26 R C -0.284 176.097 176.300 0.135 0.000 1.078 26 R CA -0.613 55.533 56.100 0.075 0.000 1.127 26 R CB 0.378 30.712 30.300 0.056 0.000 1.038 26 R HN 0.028 nan 8.270 nan 0.000 0.500 27 L N 4.752 126.018 121.223 0.070 0.000 2.562 27 L HA 0.000 4.340 4.340 0.000 0.000 0.271 27 L C 0.241 177.177 176.870 0.111 0.000 1.167 27 L CA 0.989 55.850 54.840 0.036 0.000 0.917 27 L CB -0.336 41.725 42.059 0.003 0.000 1.187 27 L HN 0.689 nan 8.230 nan 0.000 0.482 28 H N 3.048 122.097 119.070 -0.035 0.000 4.005 28 H HA 0.929 5.485 4.556 0.000 0.000 0.376 28 H C -0.427 174.907 175.328 0.010 0.000 1.632 28 H CA -0.511 55.533 56.048 -0.007 0.000 1.103 28 H CB 1.144 30.906 29.762 0.001 0.000 1.413 28 H HN 0.566 nan 8.280 nan 0.000 0.736 29 G N -0.818 107.920 108.800 -0.102 0.000 2.548 29 G HA2 0.649 4.609 3.960 0.000 0.000 0.301 29 G HA3 0.649 4.609 3.960 0.000 0.000 0.301 29 G C -1.883 172.933 174.900 -0.139 0.000 1.349 29 G CA -0.222 44.756 45.100 -0.203 0.000 0.792 29 G HN 0.976 nan 8.290 nan 0.000 0.481 30 A N -1.139 121.488 122.820 -0.321 0.000 2.608 30 A HA 0.808 5.128 4.320 0.000 0.000 0.292 30 A C -0.646 176.620 177.584 -0.530 0.000 1.066 30 A CA -0.361 51.412 52.037 -0.440 0.000 0.676 30 A CB 1.257 19.816 19.000 -0.735 0.000 1.277 30 A HN 1.098 nan 8.150 nan 0.000 0.413 31 T N 1.585 115.901 114.554 -0.397 0.000 2.767 31 T HA 0.613 4.963 4.350 0.000 0.000 0.288 31 T C -1.099 173.401 174.700 -0.333 0.000 0.963 31 T CA 0.366 62.306 62.100 -0.267 0.000 1.019 31 T CB -0.139 68.686 68.868 -0.071 0.000 0.923 31 T HN 0.307 nan 8.240 nan 0.000 0.468 32 F N 2.844 122.833 119.950 0.065 0.000 2.426 32 F HA 0.450 4.977 4.527 0.000 0.000 0.348 32 F C 0.255 176.135 175.800 0.133 0.000 1.124 32 F CA -1.373 56.687 58.000 0.099 0.000 1.008 32 F CB 0.781 39.816 39.000 0.058 0.000 1.139 32 F HN 0.267 nan 8.300 nan 0.000 0.452 33 L N 4.242 125.665 121.223 0.333 0.000 2.410 33 L HA 0.393 4.733 4.340 0.000 0.000 0.273 33 L C -0.362 176.685 176.870 0.295 0.000 1.152 33 L CA -0.604 54.387 54.840 0.252 0.000 0.855 33 L CB 0.528 42.651 42.059 0.106 0.000 1.129 33 L HN 0.277 nan 8.230 nan 0.000 0.463 34 V N 2.550 122.589 119.914 0.209 0.000 2.350 34 V HA 0.264 4.384 4.120 0.000 0.000 0.285 34 V C -0.642 175.521 176.094 0.114 0.000 1.014 34 V CA -0.657 61.730 62.300 0.145 0.000 0.831 34 V CB 1.562 33.444 31.823 0.098 0.000 1.000 34 V HN 0.609 nan 8.190 nan 0.000 0.433 35 D N 4.328 124.793 120.400 0.109 0.000 2.303 35 D HA 0.637 5.277 4.640 0.000 0.000 0.236 35 D C 0.001 176.300 176.300 -0.002 0.000 1.068 35 D CA 0.029 54.072 54.000 0.071 0.000 0.830 35 D CB 2.133 42.999 40.800 0.111 0.000 1.109 35 D HN 0.656 nan 8.370 nan 0.000 0.496 36 A N 2.304 125.104 122.820 -0.033 0.000 2.258 36 A HA 0.574 4.894 4.320 0.000 0.000 0.316 36 A C 0.023 177.418 177.584 -0.316 0.000 1.279 36 A CA -0.553 51.356 52.037 -0.213 0.000 0.876 36 A CB 0.607 19.492 19.000 -0.192 0.000 1.170 36 A HN 0.357 nan 8.150 nan 0.000 0.520 37 T N 2.805 117.119 114.554 -0.401 0.000 2.794 37 T HA 0.597 4.947 4.350 0.000 0.000 0.280 37 T C -0.841 173.565 174.700 -0.489 0.000 0.987 37 T CA 0.203 62.141 62.100 -0.270 0.000 0.993 37 T CB 0.152 68.950 68.868 -0.116 0.000 0.939 37 T HN 0.350 nan 8.240 nan 0.000 0.449 38 F N 3.175 123.137 119.950 0.021 0.000 2.482 38 F HA 0.578 5.105 4.527 0.000 0.000 0.331 38 F C 0.735 176.555 175.800 0.033 0.000 1.115 38 F CA -1.221 56.789 58.000 0.017 0.000 0.955 38 F CB 1.527 40.533 39.000 0.011 0.000 1.136 38 F HN 0.400 nan 8.300 nan 0.000 0.452 39 R N 2.465 123.070 120.500 0.176 0.000 2.740 39 R HA 0.871 5.211 4.340 0.000 0.000 0.282 39 R C -1.282 175.099 176.300 0.135 0.000 0.969 39 R CA -1.066 55.118 56.100 0.139 0.000 0.918 39 R CB 2.784 33.130 30.300 0.078 0.000 1.175 39 R HN 0.794 nan 8.270 nan 0.000 0.464 40 R N 0.915 121.511 120.500 0.160 0.000 2.668 40 R HA 0.153 4.493 4.340 0.000 0.000 0.272 40 R C -0.150 176.276 176.300 0.210 0.000 1.019 40 R CA -0.529 55.658 56.100 0.145 0.000 0.894 40 R CB 2.225 32.592 30.300 0.112 0.000 1.228 40 R HN 0.928 nan 8.270 nan 0.000 0.460 41 E N 0.838 121.121 120.200 0.139 0.000 2.170 41 E HA -0.023 4.327 4.350 0.000 0.000 0.191 41 E C -0.182 176.638 176.600 0.368 0.000 0.981 41 E CA 0.751 57.220 56.400 0.116 0.000 0.830 41 E CB 0.472 30.148 29.700 -0.039 0.000 0.775 41 E HN 0.325 nan 8.360 nan 0.000 0.470 42 Q N 0.314 120.266 119.800 0.254 0.000 2.359 42 Q HA 0.359 4.699 4.340 0.000 0.000 0.274 42 Q C -0.550 175.381 176.000 -0.115 0.000 1.074 42 Q CA -0.486 55.423 55.803 0.177 0.000 0.810 42 Q CB 2.311 31.130 28.738 0.135 0.000 1.342 42 Q HN 0.084 nan 8.270 nan 0.000 0.427 43 L N 2.190 123.170 121.223 -0.406 0.000 2.483 43 L HA 0.035 4.375 4.340 0.000 0.000 0.276 43 L C 0.967 177.727 176.870 -0.183 0.000 1.213 43 L CA -0.165 54.427 54.840 -0.412 0.000 0.843 43 L CB 0.055 41.807 42.059 -0.512 0.000 1.107 43 L HN 0.678 nan 8.230 nan 0.000 0.487 44 D N 0.851 121.165 120.400 -0.143 0.000 2.414 44 D HA -0.048 4.592 4.640 0.000 0.000 0.259 44 D C 0.810 177.065 176.300 -0.074 0.000 1.269 44 D CA -0.381 53.568 54.000 -0.085 0.000 1.028 44 D CB 0.361 41.119 40.800 -0.070 0.000 1.093 44 D HN 0.688 nan 8.370 nan 0.000 0.545 45 E N -1.198 118.971 120.200 -0.051 0.000 2.409 45 E HA -0.148 4.202 4.350 0.000 0.000 0.198 45 E C 0.207 176.781 176.600 -0.044 0.000 1.024 45 E CA 0.701 57.076 56.400 -0.042 0.000 0.861 45 E CB -0.252 29.431 29.700 -0.029 0.000 0.788 45 E HN 0.328 nan 8.360 nan 0.000 0.521 46 D N 0.772 121.141 120.400 -0.052 0.000 2.339 46 D HA 0.001 4.641 4.640 0.000 0.000 0.217 46 D C -0.076 176.188 176.300 -0.060 0.000 1.050 46 D CA 0.076 54.046 54.000 -0.049 0.000 0.856 46 D CB 0.042 40.814 40.800 -0.046 0.000 0.922 46 D HN 0.098 nan 8.370 nan 0.000 0.518 47 N N 0.292 118.944 118.700 -0.081 0.000 2.815 47 N HA -0.152 4.588 4.740 0.000 0.000 0.249 47 N C -0.640 174.792 175.510 -0.130 0.000 1.114 47 N CA 0.497 53.483 53.050 -0.107 0.000 0.717 47 N CB -1.399 37.045 38.487 -0.073 0.000 1.074 47 N HN 0.470 nan 8.380 nan 0.000 0.555 48 I N -6.123 114.367 120.570 -0.132 0.000 3.145 48 I HA 0.552 4.722 4.170 0.000 0.000 0.313 48 I C 1.088 177.122 176.117 -0.138 0.000 1.122 48 I CA -1.206 60.021 61.300 -0.122 0.000 0.987 48 I CB 1.412 39.366 38.000 -0.077 0.000 1.236 48 I HN -0.269 nan 8.210 nan 0.000 0.453 49 V N 2.125 121.981 119.914 -0.097 0.000 2.302 49 V HA 0.076 4.196 4.120 0.000 0.000 0.243 49 V C 0.627 176.680 176.094 -0.067 0.000 1.036 49 V CA 1.154 63.420 62.300 -0.056 0.000 1.020 49 V CB 0.568 32.414 31.823 0.038 0.000 0.657 49 V HN 0.607 nan 8.190 nan 0.000 0.453 50 V N -0.535 119.323 119.914 -0.094 0.000 3.077 50 V HA 0.336 4.456 4.120 0.000 0.000 0.299 50 V C -1.664 174.346 176.094 -0.141 0.000 1.276 50 V CA -0.953 61.251 62.300 -0.160 0.000 0.993 50 V CB 2.090 33.719 31.823 -0.324 0.000 1.076 50 V HN 0.386 nan 8.190 nan 0.000 0.434 51 D N 4.382 124.700 120.400 -0.137 0.000 2.402 51 D HA 0.052 4.692 4.640 0.000 0.000 0.268 51 D C 1.339 177.568 176.300 -0.119 0.000 1.294 51 D CA 0.524 54.460 54.000 -0.105 0.000 0.945 51 D CB 0.606 41.350 40.800 -0.094 0.000 1.112 51 D HN 0.527 nan 8.370 nan 0.000 0.517 52 I N 3.231 123.753 120.570 -0.080 0.000 2.335 52 I HA -0.218 3.952 4.170 0.000 0.000 0.251 52 I C 2.320 178.411 176.117 -0.045 0.000 1.129 52 I CA 1.102 62.369 61.300 -0.056 0.000 1.402 52 I CB -0.149 37.840 38.000 -0.018 0.000 1.069 52 I HN 0.497 nan 8.210 nan 0.000 0.424 53 G N 1.078 109.854 108.800 -0.041 0.000 2.418 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 53 G C 1.682 176.559 174.900 -0.038 0.000 1.158 53 G CA 0.464 45.546 45.100 -0.029 0.000 0.771 53 G HN 0.277 nan 8.290 nan 0.000 0.545 54 L N 0.556 121.741 121.223 -0.064 0.000 2.109 54 L HA 0.026 4.366 4.340 0.000 0.000 0.207 54 L C 3.413 180.227 176.870 -0.093 0.000 1.086 54 L CA 0.826 55.622 54.840 -0.074 0.000 0.760 54 L CB -0.450 41.554 42.059 -0.091 0.000 0.910 54 L HN 0.299 nan 8.230 nan 0.000 0.437 55 A N 0.623 123.354 122.820 -0.148 0.000 1.883 55 A HA -0.251 4.069 4.320 0.000 0.000 0.217 55 A C 2.481 180.068 177.584 0.005 0.000 1.186 55 A CA 2.595 54.528 52.037 -0.173 0.000 0.624 55 A CB -1.087 17.753 19.000 -0.267 0.000 0.822 55 A HN 0.522 nan 8.150 nan 0.000 0.444 56 T N -2.341 112.221 114.554 0.015 0.000 2.777 56 T HA -0.213 4.137 4.350 0.000 0.000 0.266 56 T C 2.010 176.732 174.700 0.037 0.000 1.040 56 T CA 1.558 63.686 62.100 0.046 0.000 1.141 56 T CB -0.471 68.419 68.868 0.037 0.000 0.868 56 T HN 0.578 nan 8.240 nan 0.000 0.444 57 Q N 0.614 120.422 119.800 0.014 0.000 2.030 57 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 57 Q C 2.385 178.398 176.000 0.021 0.000 0.986 57 Q CA 1.744 57.555 55.803 0.013 0.000 0.843 57 Q CB -0.071 28.666 28.738 -0.001 0.000 0.904 57 Q HN 0.492 nan 8.270 nan 0.000 0.420 58 E N 0.313 120.524 120.200 0.018 0.000 2.107 58 E HA -0.141 4.209 4.350 0.000 0.000 0.191 58 E C 2.050 178.686 176.600 0.060 0.000 0.982 58 E CA 0.489 56.907 56.400 0.030 0.000 0.809 58 E CB -0.263 29.446 29.700 0.015 0.000 0.756 58 E HN 0.311 nan 8.360 nan 0.000 0.459 59 L N 0.963 122.240 121.223 0.090 0.000 2.042 59 L HA -0.069 4.271 4.340 0.000 0.000 0.210 59 L C 2.153 179.060 176.870 0.062 0.000 1.076 59 L CA 2.311 57.211 54.840 0.100 0.000 0.749 59 L CB -1.010 41.128 42.059 0.132 0.000 0.893 59 L HN 0.130 nan 8.230 nan 0.000 0.432 60 G N -1.185 107.646 108.800 0.052 0.000 2.418 60 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 60 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 60 G C 1.608 176.527 174.900 0.031 0.000 1.158 60 G CA 0.854 45.977 45.100 0.037 0.000 0.771 60 G HN 0.653 nan 8.290 nan 0.000 0.545 61 A N 0.016 122.855 122.820 0.031 0.000 1.902 61 A HA 0.083 4.403 4.320 0.000 0.000 0.217 61 A C 2.613 180.214 177.584 0.029 0.000 1.181 61 A CA 1.863 53.916 52.037 0.027 0.000 0.623 61 A CB -0.562 18.452 19.000 0.023 0.000 0.818 61 A HN 0.259 nan 8.150 nan 0.000 0.443 62 V N 0.125 120.059 119.914 0.033 0.000 2.270 62 V HA -0.212 3.908 4.120 0.000 0.000 0.245 62 V C 2.716 178.828 176.094 0.030 0.000 1.043 62 V CA 2.018 64.337 62.300 0.032 0.000 1.014 62 V CB -0.768 31.075 31.823 0.034 0.000 0.645 62 V HN 0.602 nan 8.190 nan 0.000 0.447 63 V N -0.561 119.368 119.914 0.026 0.000 2.871 63 V HA 0.089 4.209 4.120 0.000 0.000 0.256 63 V C 2.333 178.435 176.094 0.012 0.000 1.082 63 V CA 1.771 64.081 62.300 0.016 0.000 1.105 63 V CB -1.362 30.466 31.823 0.008 0.000 0.713 63 V HN 0.414 nan 8.190 nan 0.000 0.473 64 G N 0.317 109.129 108.800 0.019 0.000 2.462 64 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 64 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 64 G C 1.555 176.479 174.900 0.040 0.000 1.121 64 G CA 0.948 46.065 45.100 0.029 0.000 0.758 64 G HN 0.910 nan 8.290 nan 0.000 0.559 65 A N -0.321 122.522 122.820 0.039 0.000 2.169 65 A HA 0.423 4.743 4.320 0.000 0.000 0.212 65 A C 2.128 179.750 177.584 0.064 0.000 1.153 65 A CA 0.543 52.607 52.037 0.045 0.000 0.756 65 A CB -0.061 18.961 19.000 0.037 0.000 0.813 65 A HN 0.368 nan 8.150 nan 0.000 0.471 66 L N -1.365 119.896 121.223 0.063 0.000 2.537 66 L HA 0.166 4.506 4.340 0.000 0.000 0.224 66 L C 0.692 177.583 176.870 0.035 0.000 1.065 66 L CA -0.328 54.560 54.840 0.079 0.000 0.860 66 L CB -0.220 41.886 42.059 0.078 0.000 1.086 66 L HN 0.187 nan 8.230 nan 0.000 0.482 67 N N 0.225 118.926 118.700 0.002 0.000 2.441 67 N HA -0.078 4.662 4.740 0.000 0.000 0.251 67 N C -0.378 175.143 175.510 0.019 0.000 1.242 67 N CA 0.266 53.261 53.050 -0.093 0.000 0.898 67 N CB 0.065 38.475 38.487 -0.127 0.000 1.100 67 N HN 0.069 nan 8.380 nan 0.000 0.443 68 Y N -1.035 119.249 120.300 -0.027 0.000 3.389 68 Y HA -0.298 4.252 4.550 0.000 0.000 0.213 68 Y C 0.181 176.073 175.900 -0.013 0.000 1.272 68 Y CA 0.647 58.732 58.100 -0.024 0.000 1.444 68 Y CB -1.600 36.846 38.460 -0.023 0.000 1.445 68 Y HN 0.422 nan 8.280 nan 0.000 0.583 69 R N 0.151 120.697 120.500 0.077 0.000 2.807 69 R HA 0.475 4.815 4.340 0.000 0.000 0.276 69 R C -0.332 175.984 176.300 0.027 0.000 0.979 69 R CA -1.269 54.870 56.100 0.064 0.000 0.928 69 R CB 1.153 31.498 30.300 0.075 0.000 1.191 69 R HN 0.063 nan 8.270 nan 0.000 0.471 70 N N 2.730 121.449 118.700 0.031 0.000 2.437 70 N HA 0.093 4.833 4.740 0.000 0.000 0.243 70 N C 0.592 176.132 175.510 0.051 0.000 1.041 70 N CA -0.080 52.979 53.050 0.015 0.000 0.940 70 N CB 0.702 39.197 38.487 0.012 0.000 1.133 70 N HN 0.610 nan 8.380 nan 0.000 0.506 71 L N 1.637 122.894 121.223 0.057 0.000 2.362 71 L HA -0.047 4.293 4.340 0.000 0.000 0.219 71 L C 0.825 177.793 176.870 0.162 0.000 1.134 71 L CA 0.570 55.505 54.840 0.157 0.000 0.807 71 L CB -0.123 42.007 42.059 0.118 0.000 0.927 71 L HN 0.410 nan 8.230 nan 0.000 0.447 72 D N 0.180 120.625 120.400 0.076 0.000 2.309 72 D HA -0.123 4.517 4.640 0.000 0.000 0.212 72 D C 1.503 177.837 176.300 0.056 0.000 0.968 72 D CA 0.855 54.885 54.000 0.049 0.000 0.882 72 D CB -0.079 40.721 40.800 0.001 0.000 0.918 72 D HN 0.242 nan 8.370 nan 0.000 0.503 73 N N 0.520 119.256 118.700 0.059 0.000 2.236 73 N HA -0.004 4.736 4.740 0.000 0.000 0.196 73 N C -0.297 175.239 175.510 0.044 0.000 1.114 73 N CA 0.148 53.224 53.050 0.042 0.000 0.859 73 N CB 0.585 39.090 38.487 0.030 0.000 0.982 73 N HN 0.129 nan 8.380 nan 0.000 0.493 74 E N 0.940 121.188 120.200 0.080 0.000 2.130 74 E HA 0.171 4.521 4.350 0.000 0.000 0.284 74 E C -1.562 175.011 176.600 -0.044 0.000 1.018 74 E CA -1.782 54.637 56.400 0.031 0.000 0.817 74 E CB 1.544 31.310 29.700 0.110 0.000 1.078 74 E HN 0.040 nan 8.360 nan 0.000 0.396 75 P HA -0.152 nan 4.420 nan 0.000 0.217 75 P C 0.585 177.789 177.300 -0.160 0.000 1.148 75 P CA 0.977 64.026 63.100 -0.086 0.000 0.828 75 P CB 0.411 32.067 31.700 -0.073 0.000 0.783 76 D N -1.622 118.564 120.400 -0.356 0.000 2.265 76 D HA -0.107 4.533 4.640 0.000 0.000 0.208 76 D C 0.989 177.006 176.300 -0.473 0.000 0.977 76 D CA 1.088 54.764 54.000 -0.541 0.000 0.871 76 D CB -0.455 39.781 40.800 -0.939 0.000 0.925 76 D HN 0.350 nan 8.370 nan 0.000 0.485 77 F N -0.140 119.852 119.950 0.070 0.000 2.683 77 F HA 0.408 4.935 4.527 0.000 0.000 0.306 77 F C 0.917 176.724 175.800 0.011 0.000 1.102 77 F CA -0.829 57.213 58.000 0.069 0.000 1.244 77 F CB 0.237 39.301 39.000 0.106 0.000 1.029 77 F HN -0.244 nan 8.300 nan 0.000 0.545 78 A N 0.870 123.749 122.820 0.099 0.000 2.566 78 A HA 0.349 4.669 4.320 0.000 0.000 0.245 78 A C 1.565 179.175 177.584 0.044 0.000 1.056 78 A CA 0.973 53.044 52.037 0.057 0.000 0.757 78 A CB -0.736 18.276 19.000 0.021 0.000 0.979 78 A HN 1.013 nan 8.150 nan 0.000 0.508 79 G N 1.005 109.821 108.800 0.027 0.000 2.168 79 G HA2 -0.150 3.810 3.960 0.000 0.000 0.263 79 G HA3 -0.150 3.810 3.960 0.000 0.000 0.263 79 G C 0.148 175.034 174.900 -0.024 0.000 0.977 79 G CA 0.346 45.449 45.100 0.005 0.000 0.659 79 G HN 1.518 nan 8.290 nan 0.000 0.533 80 V N 0.896 120.788 119.914 -0.038 0.000 2.555 80 V HA 0.452 4.572 4.120 0.000 0.000 0.302 80 V C -0.006 175.973 176.094 -0.191 0.000 1.038 80 V CA -1.397 60.806 62.300 -0.162 0.000 0.887 80 V CB 1.784 33.458 31.823 -0.249 0.000 0.991 80 V HN 0.260 nan 8.190 nan 0.000 0.434 81 N N 2.698 121.261 118.700 -0.227 0.000 2.431 81 N HA 0.090 4.830 4.740 0.000 0.000 0.265 81 N C 0.640 176.033 175.510 -0.194 0.000 1.184 81 N CA 0.055 53.019 53.050 -0.144 0.000 0.943 81 N CB 1.106 39.495 38.487 -0.163 0.000 1.080 81 N HN 0.855 nan 8.380 nan 0.000 0.477 82 T N -1.204 113.367 114.554 0.028 0.000 4.058 82 T HA 0.158 4.508 4.350 0.000 0.000 0.252 82 T C 0.756 175.704 174.700 0.415 0.000 1.264 82 T CA -0.949 61.235 62.100 0.140 0.000 1.094 82 T CB -0.832 68.081 68.868 0.075 0.000 1.316 82 T HN 0.322 nan 8.240 nan 0.000 0.872 83 S N 1.140 116.992 115.700 0.253 0.000 2.589 83 S HA 0.114 4.584 4.470 0.000 0.000 0.265 83 S C 1.499 176.190 174.600 0.152 0.000 1.342 83 S CA -0.440 57.852 58.200 0.154 0.000 1.005 83 S CB 0.538 63.701 63.200 -0.062 0.000 0.909 83 S HN 0.434 nan 8.310 nan 0.000 0.555 84 T N 1.780 116.406 114.554 0.121 0.000 2.720 84 T HA -0.150 4.200 4.350 0.000 0.000 0.268 84 T C 1.906 176.541 174.700 -0.108 0.000 1.037 84 T CA 1.756 63.807 62.100 -0.082 0.000 1.144 84 T CB -0.517 68.406 68.868 0.091 0.000 0.864 84 T HN 0.878 nan 8.240 nan 0.000 0.444 85 E N 0.921 121.112 120.200 -0.015 0.000 2.106 85 E HA -0.133 4.217 4.350 0.000 0.000 0.192 85 E C 2.095 178.676 176.600 -0.032 0.000 0.984 85 E CA 0.968 57.361 56.400 -0.011 0.000 0.806 85 E CB -0.780 28.934 29.700 0.023 0.000 0.750 85 E HN 0.538 nan 8.360 nan 0.000 0.458 86 F N 2.258 122.127 119.950 -0.135 0.000 2.102 86 F HA -0.078 4.449 4.527 0.000 0.000 0.298 86 F C 2.239 177.905 175.800 -0.224 0.000 1.105 86 F CA 1.286 59.184 58.000 -0.171 0.000 1.239 86 F CB -0.223 38.696 39.000 -0.135 0.000 0.991 86 F HN -0.118 nan 8.300 nan 0.000 0.474 87 L N -0.104 120.955 121.223 -0.272 0.000 2.131 87 L HA -0.175 4.165 4.340 0.000 0.000 0.210 87 L C 2.782 179.427 176.870 -0.375 0.000 1.092 87 L CA 0.953 55.542 54.840 -0.418 0.000 0.759 87 L CB -1.218 40.599 42.059 -0.403 0.000 0.903 87 L HN 0.267 nan 8.230 nan 0.000 0.435 88 A N 0.446 123.090 122.820 -0.294 0.000 1.908 88 A HA -0.282 4.038 4.320 0.000 0.000 0.218 88 A C 2.421 179.879 177.584 -0.210 0.000 1.181 88 A CA 2.179 54.106 52.037 -0.184 0.000 0.627 88 A CB -0.460 18.494 19.000 -0.077 0.000 0.818 88 A HN 0.372 nan 8.150 nan 0.000 0.445 89 K N -0.345 119.794 120.400 -0.435 0.000 2.057 89 K HA -0.076 4.244 4.320 0.000 0.000 0.206 89 K C 1.804 178.105 176.600 -0.498 0.000 1.050 89 K CA 1.493 57.332 56.287 -0.747 0.000 0.935 89 K CB -0.286 31.500 32.500 -1.191 0.000 0.715 89 K HN 0.208 nan 8.250 nan 0.000 0.439 90 V N 1.745 121.326 119.914 -0.555 0.000 2.287 90 V HA -0.285 3.835 4.120 0.000 0.000 0.248 90 V C 2.304 178.293 176.094 -0.176 0.000 1.053 90 V CA 1.955 64.035 62.300 -0.367 0.000 1.027 90 V CB -0.345 31.256 31.823 -0.370 0.000 0.646 90 V HN 0.338 nan 8.190 nan 0.000 0.447 91 I N 0.168 120.640 120.570 -0.164 0.000 2.252 91 I HA -0.191 3.979 4.170 0.000 0.000 0.245 91 I C 2.650 178.736 176.117 -0.051 0.000 1.102 91 I CA 1.292 62.544 61.300 -0.080 0.000 1.385 91 I CB -0.599 37.354 38.000 -0.080 0.000 1.064 91 I HN 0.277 nan 8.210 nan 0.000 0.414 92 A N 0.696 123.488 122.820 -0.048 0.000 1.908 92 A HA -0.251 4.069 4.320 0.000 0.000 0.218 92 A C 1.953 179.550 177.584 0.022 0.000 1.181 92 A CA 2.194 54.241 52.037 0.017 0.000 0.627 92 A CB -0.598 18.508 19.000 0.177 0.000 0.818 92 A HN 0.342 nan 8.150 nan 0.000 0.445 93 D N -0.680 119.718 120.400 -0.005 0.000 2.144 93 D HA -0.090 4.550 4.640 0.000 0.000 0.200 93 D C 2.204 178.510 176.300 0.009 0.000 0.978 93 D CA 1.063 55.070 54.000 0.011 0.000 0.833 93 D CB -0.329 40.457 40.800 -0.023 0.000 0.961 93 D HN 0.454 nan 8.370 nan 0.000 0.470 94 R N 0.043 120.541 120.500 -0.004 0.000 2.092 94 R HA 0.044 4.384 4.340 0.000 0.000 0.231 94 R C 2.501 178.809 176.300 0.014 0.000 1.119 94 R CA 0.418 56.523 56.100 0.009 0.000 0.970 94 R CB -0.218 30.088 30.300 0.010 0.000 0.864 94 R HN 0.194 nan 8.270 nan 0.000 0.440 95 L N 0.103 121.337 121.223 0.018 0.000 2.046 95 L HA -0.154 4.186 4.340 0.000 0.000 0.208 95 L C 2.648 179.522 176.870 0.007 0.000 1.077 95 L CA 1.193 56.061 54.840 0.046 0.000 0.747 95 L CB -0.533 41.570 42.059 0.074 0.000 0.896 95 L HN 0.251 nan 8.230 nan 0.000 0.432 96 A N -0.336 122.461 122.820 -0.038 0.000 1.908 96 A HA -0.207 4.113 4.320 0.000 0.000 0.218 96 A C 2.164 179.557 177.584 -0.319 0.000 1.181 96 A CA 1.535 53.463 52.037 -0.182 0.000 0.627 96 A CB -0.372 18.580 19.000 -0.081 0.000 0.818 96 A HN 0.336 nan 8.150 nan 0.000 0.445 97 E N 0.099 120.258 120.200 -0.068 0.000 2.085 97 E HA -0.183 4.167 4.350 0.000 0.000 0.194 97 E C 2.157 178.761 176.600 0.007 0.000 0.994 97 E CA 1.193 57.613 56.400 0.033 0.000 0.801 97 E CB -0.409 29.332 29.700 0.068 0.000 0.743 97 E HN 0.659 nan 8.360 nan 0.000 0.453 98 R N 0.254 120.746 120.500 -0.013 0.000 2.096 98 R HA -0.065 4.275 4.340 0.000 0.000 0.235 98 R C 2.500 178.785 176.300 -0.024 0.000 1.127 98 R CA 1.054 57.153 56.100 -0.003 0.000 0.968 98 R CB -0.408 29.898 30.300 0.011 0.000 0.861 98 R HN 0.020 nan 8.270 nan 0.000 0.440 99 V N 0.616 120.481 119.914 -0.082 0.000 2.295 99 V HA -0.264 3.856 4.120 0.000 0.000 0.246 99 V C 2.108 178.180 176.094 -0.038 0.000 1.049 99 V CA 1.832 64.077 62.300 -0.092 0.000 1.024 99 V CB -0.642 31.096 31.823 -0.141 0.000 0.648 99 V HN 0.362 nan 8.190 nan 0.000 0.447 100 H N 0.454 119.545 119.070 0.036 0.000 2.456 100 H HA -0.062 4.494 4.556 0.000 0.000 0.296 100 H C 2.184 177.522 175.328 0.017 0.000 1.079 100 H CA 1.119 57.183 56.048 0.026 0.000 1.322 100 H CB -0.149 29.630 29.762 0.027 0.000 1.388 100 H HN 0.431 nan 8.280 nan 0.000 0.538 101 K N -0.397 120.077 120.400 0.123 0.000 2.459 101 K HA 0.076 4.396 4.320 0.000 0.000 0.193 101 K C 0.984 177.609 176.600 0.042 0.000 1.030 101 K CA 0.481 56.811 56.287 0.071 0.000 1.026 101 K CB 0.624 33.156 32.500 0.052 0.000 0.809 101 K HN 0.414 nan 8.250 nan 0.000 0.504 102 G N 0.493 109.314 108.800 0.035 0.000 2.157 102 G HA2 -0.322 3.638 3.960 0.000 0.000 0.239 102 G HA3 -0.322 3.638 3.960 0.000 0.000 0.239 102 G C 0.857 175.754 174.900 -0.005 0.000 0.982 102 G CA 0.249 45.357 45.100 0.014 0.000 0.650 102 G HN 0.353 nan 8.290 nan 0.000 0.527 103 A N -0.705 122.110 122.820 -0.007 0.000 2.121 103 A HA 0.441 4.761 4.320 0.000 0.000 0.218 103 A C 1.880 179.439 177.584 -0.041 0.000 1.154 103 A CA 1.744 53.771 52.037 -0.017 0.000 0.679 103 A CB -0.125 18.870 19.000 -0.009 0.000 0.795 103 A HN 0.878 nan 8.150 nan 0.000 0.458 104 L N -0.720 120.467 121.223 -0.061 0.000 2.741 104 L HA 0.438 4.778 4.340 0.000 0.000 0.237 104 L C 0.930 177.746 176.870 -0.091 0.000 1.178 104 L CA 0.920 55.696 54.840 -0.107 0.000 0.973 104 L CB -0.298 41.650 42.059 -0.184 0.000 1.255 104 L HN 0.507 nan 8.230 nan 0.000 0.498 105 G N -0.620 108.147 108.800 -0.055 0.000 2.690 105 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 105 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 105 G C 0.451 175.334 174.900 -0.029 0.000 1.277 105 G CA -0.364 44.710 45.100 -0.043 0.000 0.799 105 G HN 0.201 nan 8.290 nan 0.000 0.613 106 E N 0.389 120.578 120.200 -0.019 0.000 2.160 106 E HA -0.117 4.233 4.350 0.000 0.000 0.195 106 E C 2.651 179.245 176.600 -0.010 0.000 0.991 106 E CA 1.298 57.693 56.400 -0.008 0.000 0.810 106 E CB -0.184 29.512 29.700 -0.007 0.000 0.742 106 E HN 0.824 nan 8.360 nan 0.000 0.466 107 G N 1.200 109.986 108.800 -0.023 0.000 2.450 107 G HA2 -0.252 3.709 3.960 0.000 0.000 0.220 107 G HA3 -0.252 3.709 3.960 0.000 0.000 0.220 107 G C 1.614 176.500 174.900 -0.024 0.000 1.130 107 G CA 0.756 45.840 45.100 -0.026 0.000 0.760 107 G HN 0.343 nan 8.290 nan 0.000 0.557 108 A N 0.461 123.260 122.820 -0.035 0.000 2.168 108 A HA 0.100 4.420 4.320 0.000 0.000 0.215 108 A C 2.361 179.951 177.584 0.010 0.000 1.152 108 A CA 0.828 52.844 52.037 -0.035 0.000 0.716 108 A CB -0.206 18.744 19.000 -0.083 0.000 0.794 108 A HN 0.193 nan 8.150 nan 0.000 0.465 109 R N -0.184 120.331 120.500 0.024 0.000 2.152 109 R HA -0.106 4.234 4.340 0.000 0.000 0.232 109 R C 1.887 178.222 176.300 0.058 0.000 1.117 109 R CA 1.125 57.261 56.100 0.059 0.000 0.981 109 R CB -1.244 29.086 30.300 0.051 0.000 0.870 109 R HN 0.469 nan 8.270 nan 0.000 0.451 110 G N 0.450 109.273 108.800 0.037 0.000 2.985 110 G HA2 0.102 4.062 3.960 0.000 0.000 0.209 110 G HA3 0.102 4.062 3.960 0.000 0.000 0.209 110 G C 0.552 175.481 174.900 0.047 0.000 1.165 110 G CA -0.371 44.751 45.100 0.038 0.000 0.776 110 G HN 0.097 nan 8.290 nan 0.000 0.541 111 L N 0.497 121.755 121.223 0.058 0.000 2.485 111 L HA 0.208 4.548 4.340 0.000 0.000 0.275 111 L C 1.837 178.753 176.870 0.077 0.000 1.207 111 L CA -0.238 54.650 54.840 0.080 0.000 0.855 111 L CB 1.050 43.177 42.059 0.113 0.000 1.114 111 L HN 0.150 nan 8.230 nan 0.000 0.485 112 A N 2.374 125.236 122.820 0.070 0.000 2.030 112 A HA 0.444 4.765 4.320 0.000 0.000 0.215 112 A C 0.862 178.471 177.584 0.041 0.000 1.164 112 A CA 0.976 53.042 52.037 0.048 0.000 0.697 112 A CB 0.005 19.024 19.000 0.031 0.000 0.827 112 A HN 0.861 nan 8.150 nan 0.000 0.457 113 G N -1.666 107.161 108.800 0.046 0.000 2.441 113 G HA2 0.561 4.521 3.960 0.000 0.000 0.294 113 G HA3 0.561 4.521 3.960 0.000 0.000 0.294 113 G C -1.628 173.271 174.900 -0.002 0.000 1.393 113 G CA -0.059 45.048 45.100 0.012 0.000 0.796 113 G HN 1.035 nan 8.290 nan 0.000 0.494 114 L N -2.943 118.239 121.223 -0.068 0.000 2.479 114 L HA 0.998 5.338 4.340 0.000 0.000 0.255 114 L C -0.438 176.324 176.870 -0.181 0.000 1.026 114 L CA -0.965 53.774 54.840 -0.168 0.000 0.842 114 L CB 1.605 43.514 42.059 -0.250 0.000 1.444 114 L HN 0.553 nan 8.230 nan 0.000 0.409 115 T N 0.559 114.982 114.554 -0.218 0.000 2.886 115 T HA 0.754 5.104 4.350 0.000 0.000 0.292 115 T C -1.058 173.552 174.700 -0.151 0.000 1.012 115 T CA -0.516 61.491 62.100 -0.155 0.000 0.982 115 T CB 2.021 70.820 68.868 -0.114 0.000 1.018 115 T HN 0.552 nan 8.240 nan 0.000 0.451 116 V N 3.146 123.018 119.914 -0.070 0.000 2.448 116 V HA 0.588 4.708 4.120 0.000 0.000 0.295 116 V C -0.060 176.023 176.094 -0.019 0.000 1.025 116 V CA -0.603 61.665 62.300 -0.054 0.000 0.859 116 V CB 1.941 33.740 31.823 -0.041 0.000 0.988 116 V HN 1.011 nan 8.190 nan 0.000 0.431 117 T N 6.328 120.872 114.554 -0.017 0.000 2.792 117 T HA 0.665 5.015 4.350 0.000 0.000 0.280 117 T C -0.775 173.908 174.700 -0.029 0.000 0.990 117 T CA -0.383 61.700 62.100 -0.028 0.000 0.960 117 T CB 1.279 70.130 68.868 -0.028 0.000 0.939 117 T HN 0.207 nan 8.240 nan 0.000 0.439 118 L N 4.156 125.344 121.223 -0.058 0.000 2.313 118 L HA 0.378 4.718 4.340 0.000 0.000 0.283 118 L C 0.035 176.949 176.870 0.074 0.000 1.013 118 L CA -0.491 54.366 54.840 0.027 0.000 0.816 118 L CB 1.011 42.995 42.059 -0.126 0.000 1.236 118 L HN 0.650 nan 8.230 nan 0.000 0.419 119 H N 3.366 122.602 119.070 0.277 0.000 2.597 119 H HA 0.178 4.734 4.556 0.000 0.000 0.303 119 H C 0.278 175.831 175.328 0.376 0.000 1.057 119 H CA -0.184 56.055 56.048 0.319 0.000 1.261 119 H CB 1.765 31.606 29.762 0.132 0.000 1.397 119 H HN 0.708 nan 8.280 nan 0.000 0.461 120 E N 2.792 123.295 120.200 0.505 0.000 2.230 120 E HA -0.042 4.308 4.350 0.000 0.000 0.192 120 E C 0.084 176.826 176.600 0.237 0.000 0.987 120 E CA 0.257 56.886 56.400 0.382 0.000 0.841 120 E CB 0.614 30.582 29.700 0.446 0.000 0.783 120 E HN 0.655 nan 8.360 nan 0.000 0.481 121 S N -1.515 114.371 115.700 0.310 0.000 2.757 121 S HA 0.088 4.558 4.470 0.000 0.000 0.285 121 S C 0.546 175.373 174.600 0.379 0.000 1.196 121 S CA -0.368 58.020 58.200 0.313 0.000 0.856 121 S CB 0.480 63.869 63.200 0.315 0.000 1.212 121 S HN 0.299 nan 8.310 nan 0.000 0.516 122 H N 0.550 119.719 119.070 0.166 0.000 2.555 122 H HA 0.219 4.775 4.556 0.000 0.000 0.269 122 H C 1.349 176.853 175.328 0.294 0.000 0.988 122 H CA 1.352 57.499 56.048 0.166 0.000 1.178 122 H CB -0.700 29.117 29.762 0.092 0.000 1.373 122 H HN 0.760 nan 8.280 nan 0.000 0.588 123 V N -3.433 116.450 119.914 -0.051 0.000 3.398 123 V HA 0.770 4.890 4.120 0.000 0.000 0.298 123 V C 0.586 176.726 176.094 0.077 0.000 1.496 123 V CA -0.093 62.187 62.300 -0.034 0.000 1.044 123 V CB -0.162 31.466 31.823 -0.325 0.000 0.880 123 V HN 0.590 nan 8.190 nan 0.000 0.443 124 A N 0.954 123.929 122.820 0.258 0.000 2.459 124 A HA 0.830 5.150 4.320 0.000 0.000 0.296 124 A C -1.346 176.475 177.584 0.395 0.000 1.039 124 A CA -0.423 51.687 52.037 0.122 0.000 0.698 124 A CB 1.164 20.212 19.000 0.081 0.000 1.261 124 A HN 1.142 nan 8.150 nan 0.000 0.405 125 W N 0.548 121.863 121.300 0.025 0.000 3.118 125 W HA 0.844 5.504 4.660 0.000 0.000 0.328 125 W C -0.473 175.999 176.519 -0.079 0.000 1.239 125 W CA -0.482 56.824 57.345 -0.065 0.000 1.176 125 W CB 1.259 30.554 29.460 -0.275 0.000 1.433 125 W HN 1.220 nan 8.180 nan 0.000 0.562 126 A N 1.768 124.641 122.820 0.088 0.000 2.515 126 A HA 0.917 5.237 4.320 0.000 0.000 0.296 126 A C -0.716 176.882 177.584 0.024 0.000 1.094 126 A CA -0.348 51.696 52.037 0.010 0.000 0.718 126 A CB 1.660 20.661 19.000 0.001 0.000 1.307 126 A HN 1.421 nan 8.150 nan 0.000 0.408 127 S N -0.268 115.450 115.700 0.030 0.000 2.588 127 S HA 0.749 5.219 4.470 0.000 0.000 0.275 127 S C -1.456 173.204 174.600 0.100 0.000 1.130 127 S CA -0.546 57.681 58.200 0.045 0.000 0.855 127 S CB 1.516 64.739 63.200 0.039 0.000 1.116 127 S HN 1.562 nan 8.310 nan 0.000 0.472 128 Y N 0.807 121.070 120.300 -0.062 0.000 2.386 128 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 128 Y C -0.743 175.120 175.900 -0.063 0.000 1.002 128 Y CA -0.513 57.550 58.100 -0.062 0.000 1.068 128 Y CB 1.715 40.126 38.460 -0.081 0.000 1.203 128 Y HN 1.014 nan 8.280 nan 0.000 0.443 129 E N 6.286 126.137 120.200 -0.582 0.000 2.195 129 E HA 0.688 5.038 4.350 0.000 0.000 0.271 129 E C -1.312 174.867 176.600 -0.702 0.000 0.923 129 E CA -0.901 55.216 56.400 -0.471 0.000 0.790 129 E CB 1.291 30.833 29.700 -0.263 0.000 1.155 129 E HN 0.809 nan 8.360 nan 0.000 0.402 130 R N 1.684 121.936 120.500 -0.415 0.000 2.739 130 R HA 0.749 5.089 4.340 0.000 0.000 0.271 130 R C -1.294 174.937 176.300 -0.114 0.000 1.010 130 R CA -0.964 54.969 56.100 -0.280 0.000 0.897 130 R CB 1.045 31.232 30.300 -0.189 0.000 1.236 130 R HN 0.411 nan 8.270 nan 0.000 0.466 131 A N 1.975 124.761 122.820 -0.057 0.000 2.313 131 A HA 0.649 4.969 4.320 0.000 0.000 0.261 131 A C -0.402 177.208 177.584 0.043 0.000 1.090 131 A CA -0.621 51.412 52.037 -0.007 0.000 0.807 131 A CB 0.409 19.409 19.000 0.000 0.000 1.055 131 A HN 0.578 nan 8.150 nan 0.000 0.492 132 L N 0.000 121.265 121.223 0.070 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.928 54.840 0.146 0.000 0.813 132 L CB 0.000 42.132 42.059 0.122 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502