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 1xb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TcGMASGLDK DYLcPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKGGEQYMF 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 E N 0.396 120.612 120.200 0.027 0.000 2.063 2 E HA 0.503 4.853 4.350 0.000 0.000 0.265 2 E C 0.036 176.689 176.600 0.088 0.000 0.919 2 E CA -0.009 56.410 56.400 0.031 0.000 0.756 2 E CB 0.431 30.158 29.700 0.046 0.000 1.120 2 E HN 1.230 nan 8.360 nan 0.000 0.414 3 c N 1.879 120.467 118.600 -0.020 0.000 2.881 3 c HA 0.545 5.115 4.570 0.000 0.000 0.290 3 c C 0.853 174.575 174.090 -0.613 0.000 1.362 3 c CA 0.156 56.446 56.329 -0.066 0.000 1.757 3 c CB -1.678 40.786 42.510 -0.077 0.000 2.265 3 c HN 0.778 nan 8.230 nan 0.000 0.600 4 S N -0.712 114.624 115.700 -0.606 0.000 2.607 4 S HA 0.811 5.281 4.470 0.000 0.000 0.273 4 S C -1.425 172.863 174.600 -0.519 0.000 1.148 4 S CA -0.562 57.140 58.200 -0.829 0.000 0.833 4 S CB 1.972 64.883 63.200 -0.482 0.000 1.130 4 S HN 0.181 nan 8.310 nan 0.000 0.470 5 V N 1.030 120.650 119.914 -0.490 0.000 2.932 5 V HA 0.536 4.656 4.120 0.000 0.000 0.307 5 V C -2.024 173.905 176.094 -0.275 0.000 1.147 5 V CA -0.629 61.525 62.300 -0.242 0.000 0.951 5 V CB 2.159 33.932 31.823 -0.084 0.000 1.031 5 V HN 1.061 nan 8.190 nan 0.000 0.426 6 D N 6.095 126.382 120.400 -0.189 0.000 2.232 6 D HA 0.587 5.227 4.640 0.000 0.000 0.242 6 D C -0.458 175.755 176.300 -0.146 0.000 1.093 6 D CA 0.302 54.203 54.000 -0.165 0.000 0.845 6 D CB 1.883 42.620 40.800 -0.105 0.000 1.124 6 D HN 0.476 nan 8.370 nan 0.000 0.467 7 I N 1.534 122.006 120.570 -0.163 0.000 2.545 7 I HA 0.205 4.376 4.170 0.000 0.000 0.292 7 I C -0.095 176.026 176.117 0.007 0.000 1.040 7 I CA -0.780 60.447 61.300 -0.121 0.000 1.068 7 I CB 2.016 39.838 38.000 -0.297 0.000 1.251 7 I HN -0.018 nan 8.210 nan 0.000 0.424 8 Q N 3.306 123.164 119.800 0.097 0.000 2.309 8 Q HA 0.651 4.991 4.340 0.000 0.000 0.264 8 Q C -0.250 175.902 176.000 0.253 0.000 1.008 8 Q CA -0.812 55.080 55.803 0.149 0.000 0.853 8 Q CB 2.781 31.581 28.738 0.104 0.000 1.314 8 Q HN 0.829 nan 8.270 nan 0.000 0.448 9 G N 1.616 110.499 108.800 0.138 0.000 2.461 9 G HA2 0.466 4.426 3.960 0.000 0.000 0.323 9 G HA3 0.466 4.426 3.960 0.000 0.000 0.323 9 G C -0.798 173.957 174.900 -0.241 0.000 1.229 9 G CA -0.423 44.526 45.100 -0.252 0.000 0.941 9 G HN 0.653 nan 8.290 nan 0.000 0.477 10 N N -0.071 118.494 118.700 -0.226 0.000 2.815 10 N HA 0.322 5.062 4.740 0.000 0.000 0.315 10 N C -0.251 175.290 175.510 0.052 0.000 1.320 10 N CA -0.978 52.059 53.050 -0.023 0.000 0.846 10 N CB 1.120 39.613 38.487 0.010 0.000 1.344 10 N HN 0.135 nan 8.380 nan 0.000 0.593 11 D N -0.937 119.527 120.400 0.107 0.000 2.328 11 D HA 0.043 4.684 4.640 0.000 0.000 0.226 11 D C -0.027 176.279 176.300 0.011 0.000 1.066 11 D CA 0.606 54.666 54.000 0.100 0.000 0.861 11 D CB 0.036 40.900 40.800 0.107 0.000 0.912 11 D HN 0.514 nan 8.370 nan 0.000 0.521 12 Q N -0.333 119.451 119.800 -0.028 0.000 2.175 12 Q HA 0.258 4.598 4.340 0.000 0.000 0.225 12 Q C 0.384 176.307 176.000 -0.129 0.000 0.837 12 Q CA -0.290 55.477 55.803 -0.060 0.000 1.032 12 Q CB 0.730 29.445 28.738 -0.037 0.000 1.137 12 Q HN 0.093 nan 8.270 nan 0.000 0.483 13 M N 1.288 120.764 119.600 -0.206 0.000 2.427 13 M HA -0.219 4.262 4.480 0.000 0.000 0.204 13 M C -1.517 174.568 176.300 -0.359 0.000 0.413 13 M CA 0.793 55.864 55.300 -0.382 0.000 0.507 13 M CB -0.297 32.085 32.600 -0.363 0.000 1.823 13 M HN 0.148 nan 8.290 nan 0.000 0.859 14 Q N 0.107 119.711 119.800 -0.327 0.000 2.372 14 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 14 Q C -0.855 174.991 176.000 -0.258 0.000 1.078 14 Q CA -0.429 55.230 55.803 -0.239 0.000 0.806 14 Q CB 1.615 30.303 28.738 -0.084 0.000 1.332 14 Q HN 0.400 nan 8.270 nan 0.000 0.435 15 F N 2.050 121.956 119.950 -0.074 0.000 2.382 15 F HA 0.084 4.611 4.527 0.001 0.000 0.331 15 F C 1.942 177.764 175.800 0.037 0.000 1.121 15 F CA -0.482 57.524 58.000 0.010 0.000 1.183 15 F CB 0.819 39.925 39.000 0.177 0.000 1.207 15 F HN 0.589 nan 8.300 nan 0.000 0.555 16 N N 0.008 118.869 118.700 0.269 0.000 2.494 16 N HA -0.070 4.670 4.740 0.000 0.000 0.182 16 N C 0.106 175.708 175.510 0.153 0.000 1.076 16 N CA 0.503 53.645 53.050 0.153 0.000 0.908 16 N CB 0.228 38.776 38.487 0.101 0.000 0.967 16 N HN 0.529 nan 8.380 nan 0.000 0.449 17 T N -0.440 114.240 114.554 0.210 0.000 2.909 17 T HA 0.429 4.779 4.350 0.000 0.000 0.299 17 T C -1.051 173.865 174.700 0.360 0.000 1.073 17 T CA -0.747 61.481 62.100 0.213 0.000 0.999 17 T CB 1.042 69.996 68.868 0.142 0.000 1.098 17 T HN 0.129 nan 8.240 nan 0.000 0.477 18 N N 1.586 120.464 118.700 0.297 0.000 2.291 18 N HA 0.562 5.302 4.740 0.000 0.000 0.244 18 N C -0.798 174.871 175.510 0.264 0.000 1.216 18 N CA -0.380 52.831 53.050 0.268 0.000 0.879 18 N CB 1.425 39.977 38.487 0.109 0.000 1.167 18 N HN 0.677 nan 8.380 nan 0.000 0.515 19 A N 0.709 123.743 122.820 0.357 0.000 2.465 19 A HA 0.602 4.922 4.320 0.000 0.000 0.292 19 A C -1.342 176.400 177.584 0.264 0.000 1.041 19 A CA -0.459 51.761 52.037 0.304 0.000 0.718 19 A CB 0.946 20.044 19.000 0.164 0.000 1.266 19 A HN 0.119 nan 8.150 nan 0.000 0.403 20 I N 1.498 122.230 120.570 0.271 0.000 2.530 20 I HA 0.530 4.700 4.170 0.000 0.000 0.297 20 I C -0.172 175.983 176.117 0.062 0.000 1.011 20 I CA -0.451 60.921 61.300 0.119 0.000 1.107 20 I CB 2.678 40.710 38.000 0.053 0.000 1.285 20 I HN 0.593 nan 8.210 nan 0.000 0.436 21 T N 4.874 119.430 114.554 0.003 0.000 2.829 21 T HA 0.475 4.825 4.350 0.000 0.000 0.280 21 T C -0.521 174.065 174.700 -0.190 0.000 0.999 21 T CA -0.457 61.614 62.100 -0.049 0.000 0.983 21 T CB 1.916 70.785 68.868 0.001 0.000 0.968 21 T HN 0.163 nan 8.240 nan 0.000 0.446 22 V N 3.551 123.298 119.914 -0.278 0.000 2.357 22 V HA 0.239 4.359 4.120 0.000 0.000 0.284 22 V C 0.299 176.305 176.094 -0.145 0.000 1.018 22 V CA -0.990 61.055 62.300 -0.424 0.000 0.841 22 V CB 1.401 32.871 31.823 -0.589 0.000 0.991 22 V HN 0.859 nan 8.190 nan 0.000 0.437 23 D N 4.038 124.409 120.400 -0.047 0.000 2.531 23 D HA -0.005 4.635 4.640 0.000 0.000 0.239 23 D C 1.114 177.407 176.300 -0.012 0.000 1.144 23 D CA 0.395 54.392 54.000 -0.005 0.000 0.869 23 D CB 1.082 41.899 40.800 0.029 0.000 1.160 23 D HN 0.495 nan 8.370 nan 0.000 0.484 24 K N 0.914 121.309 120.400 -0.008 0.000 2.280 24 K HA -0.120 4.201 4.320 0.000 0.000 0.202 24 K C 1.976 178.577 176.600 0.002 0.000 1.047 24 K CA 0.853 57.139 56.287 -0.003 0.000 0.942 24 K CB 0.091 32.594 32.500 0.005 0.000 0.739 24 K HN 0.368 nan 8.250 nan 0.000 0.457 25 S N 0.198 115.900 115.700 0.004 0.000 2.474 25 S HA -0.066 4.405 4.470 0.000 0.000 0.235 25 S C 0.995 175.595 174.600 0.001 0.000 0.997 25 S CA 0.103 58.305 58.200 0.003 0.000 0.949 25 S CB -0.613 62.588 63.200 0.003 0.000 0.766 25 S HN 0.156 nan 8.310 nan 0.000 0.517 26 c N 3.067 121.672 118.600 0.007 0.000 2.648 26 c HA 0.286 4.857 4.570 0.000 0.000 0.415 26 c C 1.851 175.936 174.090 -0.009 0.000 1.366 26 c CA -0.481 55.852 56.329 0.006 0.000 1.756 26 c CB -0.039 42.500 42.510 0.049 0.000 2.549 26 c HN 0.633 nan 8.230 nan 0.000 0.597 27 K N 1.421 121.808 120.400 -0.021 0.000 2.076 27 K HA -0.040 4.280 4.320 0.000 0.000 0.204 27 K C 0.470 177.044 176.600 -0.043 0.000 1.051 27 K CA 1.314 57.587 56.287 -0.023 0.000 0.949 27 K CB 0.181 32.668 32.500 -0.022 0.000 0.726 27 K HN 0.704 nan 8.250 nan 0.000 0.443 28 Q N -0.949 118.806 119.800 -0.075 0.000 2.413 28 Q HA 0.403 4.744 4.340 0.000 0.000 0.276 28 Q C -1.808 174.083 176.000 -0.182 0.000 1.099 28 Q CA -0.603 55.113 55.803 -0.146 0.000 0.814 28 Q CB 1.994 30.648 28.738 -0.140 0.000 1.379 28 Q HN 0.136 nan 8.270 nan 0.000 0.436 29 F N -0.032 119.559 119.950 -0.599 0.000 2.540 29 F HA 0.654 5.182 4.527 0.000 0.000 0.317 29 F C -0.841 174.560 175.800 -0.664 0.000 1.104 29 F CA -0.336 57.273 58.000 -0.651 0.000 0.913 29 F CB 1.951 40.477 39.000 -0.790 0.000 1.170 29 F HN 0.360 nan 8.300 nan 0.000 0.450 30 T N 5.215 119.141 114.554 -1.047 0.000 2.792 30 T HA 0.537 4.887 4.350 0.000 0.000 0.280 30 T C -1.047 173.177 174.700 -0.794 0.000 0.990 30 T CA -0.550 61.134 62.100 -0.694 0.000 0.960 30 T CB 1.546 70.119 68.868 -0.492 0.000 0.939 30 T HN 0.310 nan 8.240 nan 0.000 0.439 31 V N 4.693 124.269 119.914 -0.564 0.000 2.398 31 V HA 0.408 4.528 4.120 0.000 0.000 0.286 31 V C -0.219 175.598 176.094 -0.463 0.000 1.026 31 V CA -1.021 60.887 62.300 -0.653 0.000 0.868 31 V CB 1.369 32.497 31.823 -1.158 0.000 0.982 31 V HN 0.769 nan 8.190 nan 0.000 0.443 32 N N 4.553 123.024 118.700 -0.381 0.000 2.501 32 N HA 0.397 5.137 4.740 0.000 0.000 0.245 32 N C -0.850 174.543 175.510 -0.194 0.000 0.974 32 N CA -0.386 52.520 53.050 -0.239 0.000 0.941 32 N CB 2.020 40.391 38.487 -0.194 0.000 1.122 32 N HN 0.522 nan 8.380 nan 0.000 0.507 33 L N 2.255 123.402 121.223 -0.126 0.000 2.289 33 L HA 0.522 4.862 4.340 0.000 0.000 0.285 33 L C 0.183 177.085 176.870 0.053 0.000 1.049 33 L CA -0.095 54.731 54.840 -0.024 0.000 0.804 33 L CB 0.997 43.096 42.059 0.067 0.000 1.195 33 L HN 0.546 nan 8.230 nan 0.000 0.428 34 S N 2.401 118.159 115.700 0.096 0.000 2.661 34 S HA 0.539 5.009 4.470 0.000 0.000 0.285 34 S C -0.912 173.829 174.600 0.234 0.000 1.138 34 S CA -0.664 57.619 58.200 0.138 0.000 0.855 34 S CB 1.271 64.520 63.200 0.083 0.000 1.136 34 S HN 0.831 nan 8.310 nan 0.000 0.484 35 H N 1.284 120.424 119.070 0.117 0.000 2.808 35 H HA 0.430 4.986 4.556 0.000 0.000 0.268 35 H C -2.923 172.459 175.328 0.089 0.000 1.306 35 H CA -2.068 54.068 56.048 0.146 0.000 1.565 35 H CB 1.215 31.077 29.762 0.166 0.000 1.632 35 H HN 0.481 nan 8.280 nan 0.000 0.525 36 P HA 0.374 nan 4.420 nan 0.000 0.275 36 P C 0.260 177.689 177.300 0.215 0.000 1.227 36 P CA 0.488 63.693 63.100 0.175 0.000 0.781 36 P CB 2.205 33.977 31.700 0.119 0.000 0.906 37 G N 2.730 111.584 108.800 0.090 0.000 2.350 37 G HA2 -0.006 3.954 3.960 0.000 0.000 0.276 37 G HA3 -0.006 3.954 3.960 0.000 0.000 0.276 37 G C -0.437 174.453 174.900 -0.017 0.000 1.313 37 G CA -0.480 44.659 45.100 0.066 0.000 0.903 37 G HN 0.415 nan 8.290 nan 0.000 0.490 38 N N -1.101 117.586 118.700 -0.021 0.000 2.129 38 N HA 0.308 5.048 4.740 0.000 0.000 0.222 38 N C 0.190 175.667 175.510 -0.056 0.000 1.303 38 N CA -0.162 52.865 53.050 -0.037 0.000 0.897 38 N CB 1.023 39.504 38.487 -0.010 0.000 1.093 38 N HN 0.348 nan 8.380 nan 0.000 0.501 39 L N 2.343 123.529 121.223 -0.062 0.000 2.334 39 L HA 0.506 4.846 4.340 0.000 0.000 0.277 39 L C -2.080 174.724 176.870 -0.109 0.000 1.075 39 L CA -1.852 52.955 54.840 -0.054 0.000 0.804 39 L CB 0.931 42.983 42.059 -0.011 0.000 1.174 39 L HN -0.102 nan 8.230 nan 0.000 0.438 40 P HA 0.075 nan 4.420 nan 0.000 0.276 40 P C -0.096 177.179 177.300 -0.041 0.000 1.252 40 P CA -0.613 62.453 63.100 -0.058 0.000 0.802 40 P CB 1.050 32.741 31.700 -0.014 0.000 1.035 41 K N 1.284 121.679 120.400 -0.008 0.000 2.152 41 K HA -0.196 4.124 4.320 0.000 0.000 0.206 41 K C 1.526 178.215 176.600 0.148 0.000 1.048 41 K CA 1.888 58.205 56.287 0.051 0.000 0.933 41 K CB -0.349 32.201 32.500 0.083 0.000 0.721 41 K HN 0.444 nan 8.250 nan 0.000 0.447 42 N N 0.425 119.214 118.700 0.149 0.000 2.381 42 N HA -0.136 4.604 4.740 0.000 0.000 0.182 42 N C 1.518 177.228 175.510 0.333 0.000 1.025 42 N CA 1.767 54.963 53.050 0.243 0.000 0.888 42 N CB -0.307 38.267 38.487 0.145 0.000 0.965 42 N HN 0.234 nan 8.380 nan 0.000 0.438 43 V N -5.326 114.678 119.914 0.151 0.000 3.612 43 V HA 0.437 4.557 4.120 0.000 0.000 0.268 43 V C 1.028 176.983 176.094 -0.232 0.000 1.365 43 V CA 0.234 62.600 62.300 0.110 0.000 1.044 43 V CB -0.006 31.859 31.823 0.069 0.000 0.820 43 V HN 0.158 nan 8.190 nan 0.000 0.444 44 M N 2.038 121.391 119.600 -0.412 0.000 3.615 44 M HA 0.614 5.094 4.480 0.000 0.000 0.484 44 M C 0.452 176.358 176.300 -0.656 0.000 1.686 44 M CA -0.268 54.722 55.300 -0.516 0.000 0.713 44 M CB 0.164 32.660 32.600 -0.173 0.000 1.471 44 M HN 0.333 nan 8.290 nan 0.000 0.538 45 G N 0.581 108.974 108.800 -0.679 0.000 2.491 45 G HA2 0.404 4.364 3.960 0.000 0.000 0.242 45 G HA3 0.404 4.364 3.960 0.000 0.000 0.242 45 G C -0.888 173.859 174.900 -0.254 0.000 1.266 45 G CA -0.002 44.961 45.100 -0.229 0.000 0.844 45 G HN 0.574 nan 8.290 nan 0.000 0.571 46 H N 0.623 119.813 119.070 0.200 0.000 2.679 46 H HA 0.351 4.907 4.556 0.001 0.000 0.360 46 H C -0.178 175.327 175.328 0.294 0.000 1.105 46 H CA -0.874 55.297 56.048 0.205 0.000 1.196 46 H CB 2.193 31.992 29.762 0.061 0.000 1.636 46 H HN 0.688 nan 8.280 nan 0.000 0.531 47 N N 0.613 119.600 118.700 0.479 0.000 2.545 47 N HA 0.255 4.995 4.740 0.000 0.000 0.289 47 N C -1.393 174.443 175.510 0.542 0.000 1.279 47 N CA -0.973 52.344 53.050 0.445 0.000 0.824 47 N CB 1.738 40.439 38.487 0.356 0.000 1.395 47 N HN 0.615 nan 8.380 nan 0.000 0.526 48 W N 0.794 122.242 121.300 0.247 0.000 2.475 48 W HA 0.680 5.340 4.660 0.000 0.000 0.320 48 W C -1.871 174.665 176.519 0.029 0.000 1.022 48 W CA -0.537 56.895 57.345 0.147 0.000 1.240 48 W CB 1.091 30.561 29.460 0.016 0.000 1.328 48 W HN 0.335 nan 8.180 nan 0.000 0.439 49 V N 7.572 127.118 119.914 -0.612 0.000 2.588 49 V HA 0.491 4.611 4.120 0.000 0.000 0.304 49 V C -1.093 174.221 176.094 -1.300 0.000 1.042 49 V CA -1.024 60.830 62.300 -0.742 0.000 0.877 49 V CB 1.533 32.950 31.823 -0.677 0.000 0.996 49 V HN 0.403 nan 8.190 nan 0.000 0.425 50 L N 4.868 125.594 121.223 -0.828 0.000 2.333 50 L HA 0.928 5.268 4.340 0.000 0.000 0.280 50 L C -0.016 176.728 176.870 -0.210 0.000 1.004 50 L CA 0.474 54.944 54.840 -0.617 0.000 0.820 50 L CB 1.815 43.533 42.059 -0.568 0.000 1.247 50 L HN 0.925 nan 8.230 nan 0.000 0.416 51 S N 1.101 116.827 115.700 0.043 0.000 2.671 51 S HA 0.705 5.175 4.470 0.000 0.000 0.277 51 S C -0.369 174.392 174.600 0.269 0.000 1.165 51 S CA -0.195 58.120 58.200 0.192 0.000 0.822 51 S CB 0.997 64.356 63.200 0.265 0.000 1.150 51 S HN 0.881 nan 8.310 nan 0.000 0.479 52 T N -0.839 113.822 114.554 0.178 0.000 2.903 52 T HA 0.498 4.849 4.350 0.000 0.000 0.314 52 T C 1.707 176.400 174.700 -0.013 0.000 1.078 52 T CA -0.156 61.930 62.100 -0.024 0.000 1.114 52 T CB 0.320 69.122 68.868 -0.109 0.000 0.987 52 T HN 1.379 nan 8.240 nan 0.000 0.548 53 A N 2.554 125.323 122.820 -0.084 0.000 1.927 53 A HA -0.022 4.298 4.320 0.000 0.000 0.220 53 A C 2.680 180.215 177.584 -0.081 0.000 1.185 53 A CA 2.241 54.234 52.037 -0.073 0.000 0.639 53 A CB -1.563 17.382 19.000 -0.091 0.000 0.820 53 A HN 1.356 nan 8.150 nan 0.000 0.451 54 A N -0.902 121.868 122.820 -0.083 0.000 1.972 54 A HA -0.126 4.194 4.320 0.000 0.000 0.219 54 A C 1.623 179.172 177.584 -0.059 0.000 1.169 54 A CA 1.817 53.812 52.037 -0.070 0.000 0.635 54 A CB -0.354 18.608 19.000 -0.064 0.000 0.810 54 A HN 0.450 nan 8.150 nan 0.000 0.446 55 D N -1.409 118.967 120.400 -0.040 0.000 2.350 55 D HA 0.048 4.689 4.640 0.000 0.000 0.213 55 D C 1.689 177.955 176.300 -0.058 0.000 1.031 55 D CA 0.431 54.417 54.000 -0.024 0.000 0.861 55 D CB -0.042 40.771 40.800 0.022 0.000 0.926 55 D HN 0.569 nan 8.370 nan 0.000 0.520 56 M N 0.337 119.863 119.600 -0.124 0.000 2.067 56 M HA -0.274 4.207 4.480 0.000 0.000 0.260 56 M C 2.093 178.145 176.300 -0.413 0.000 1.069 56 M CA 1.653 56.727 55.300 -0.377 0.000 1.117 56 M CB 0.147 32.444 32.600 -0.505 0.000 1.334 56 M HN -0.205 nan 8.290 nan 0.000 0.407 57 Q N 0.286 119.926 119.800 -0.268 0.000 2.084 57 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 57 Q C 1.890 177.801 176.000 -0.147 0.000 0.978 57 Q CA 2.398 58.075 55.803 -0.210 0.000 0.844 57 Q CB -1.039 27.612 28.738 -0.145 0.000 0.898 57 Q HN 0.679 nan 8.270 nan 0.000 0.426 58 G N -0.611 108.125 108.800 -0.106 0.000 2.418 58 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 58 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 58 G C 1.452 176.324 174.900 -0.046 0.000 1.158 58 G CA 1.055 46.118 45.100 -0.063 0.000 0.771 58 G HN 0.314 nan 8.290 nan 0.000 0.545 59 V N 0.423 120.312 119.914 -0.043 0.000 2.343 59 V HA -0.163 3.957 4.120 0.000 0.000 0.247 59 V C 3.017 179.126 176.094 0.024 0.000 1.051 59 V CA 1.485 63.802 62.300 0.029 0.000 1.036 59 V CB -0.349 31.568 31.823 0.156 0.000 0.654 59 V HN 0.250 nan 8.190 nan 0.000 0.451 60 V N -0.220 119.647 119.914 -0.078 0.000 2.307 60 V HA -0.250 3.870 4.120 0.000 0.000 0.245 60 V C 2.573 178.639 176.094 -0.046 0.000 1.045 60 V CA 2.605 64.864 62.300 -0.068 0.000 1.024 60 V CB -0.925 30.782 31.823 -0.194 0.000 0.651 60 V HN 0.603 nan 8.190 nan 0.000 0.449 61 T N -1.456 113.061 114.554 -0.062 0.000 2.708 61 T HA -0.253 4.097 4.350 0.000 0.000 0.266 61 T C 1.962 176.650 174.700 -0.019 0.000 1.037 61 T CA 1.824 63.897 62.100 -0.045 0.000 1.146 61 T CB -0.598 68.241 68.868 -0.049 0.000 0.865 61 T HN 0.558 nan 8.240 nan 0.000 0.435 62 c N 1.379 119.973 118.600 -0.010 0.000 2.413 62 c HA 0.000 4.570 4.570 0.000 0.000 0.276 62 c C 3.090 177.194 174.090 0.024 0.000 1.248 62 c CA 0.979 57.311 56.329 0.004 0.000 1.742 62 c CB -1.471 41.041 42.510 0.005 0.000 2.017 62 c HN 0.714 nan 8.230 nan 0.000 0.481 63 G N -0.246 108.581 108.800 0.044 0.000 2.418 63 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 63 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 63 G C 1.635 176.622 174.900 0.146 0.000 1.158 63 G CA 0.981 46.137 45.100 0.093 0.000 0.771 63 G HN 0.623 nan 8.290 nan 0.000 0.545 64 M N 0.995 120.633 119.600 0.062 0.000 2.082 64 M HA -0.043 4.438 4.480 0.000 0.000 0.258 64 M C 2.610 178.965 176.300 0.091 0.000 1.069 64 M CA 2.019 57.339 55.300 0.032 0.000 1.102 64 M CB -0.092 32.469 32.600 -0.065 0.000 1.336 64 M HN 0.254 nan 8.290 nan 0.000 0.404 65 A N -1.022 121.824 122.820 0.043 0.000 2.119 65 A HA -0.031 4.289 4.320 0.000 0.000 0.217 65 A C 2.016 179.611 177.584 0.018 0.000 1.153 65 A CA 1.564 53.615 52.037 0.023 0.000 0.692 65 A CB -0.534 18.469 19.000 0.004 0.000 0.799 65 A HN 0.614 nan 8.150 nan 0.000 0.458 66 S N -1.011 114.705 115.700 0.027 0.000 2.414 66 S HA 0.386 4.856 4.470 0.000 0.000 0.227 66 S C 1.154 175.697 174.600 -0.095 0.000 1.022 66 S CA 0.781 58.968 58.200 -0.021 0.000 0.958 66 S CB -0.318 62.873 63.200 -0.016 0.000 0.797 66 S HN 1.686 nan 8.310 nan 0.000 0.493 67 G N 0.726 109.440 108.800 -0.144 0.000 2.663 67 G HA2 -0.117 3.844 3.960 0.000 0.000 0.686 67 G HA3 -0.117 3.844 3.960 0.000 0.000 0.686 67 G C 0.051 174.389 174.900 -0.937 0.000 1.288 67 G CA -0.264 44.614 45.100 -0.369 0.000 0.836 67 G HN 0.289 nan 8.290 nan 0.000 0.584 68 L N -0.282 120.348 121.223 -0.987 0.000 2.083 68 L HA 0.083 4.424 4.340 0.000 0.000 0.209 68 L C 2.103 178.718 176.870 -0.426 0.000 1.083 68 L CA 2.943 57.240 54.840 -0.905 0.000 0.752 68 L CB -0.363 41.484 42.059 -0.353 0.000 0.899 68 L HN 0.671 nan 8.230 nan 0.000 0.433 69 D N -0.365 119.871 120.400 -0.273 0.000 2.371 69 D HA -0.105 4.536 4.640 0.000 0.000 0.221 69 D C 1.294 177.519 176.300 -0.126 0.000 0.986 69 D CA 0.694 54.606 54.000 -0.147 0.000 0.899 69 D CB 0.168 40.910 40.800 -0.096 0.000 0.902 69 D HN 0.411 nan 8.370 nan 0.000 0.530 70 K N 0.409 120.702 120.400 -0.178 0.000 2.498 70 K HA 0.040 4.361 4.320 0.000 0.000 0.207 70 K C -0.409 176.136 176.600 -0.092 0.000 1.033 70 K CA -0.192 56.029 56.287 -0.109 0.000 1.138 70 K CB 0.901 33.346 32.500 -0.093 0.000 0.860 70 K HN -0.193 nan 8.250 nan 0.000 0.490 71 D N 0.128 120.455 120.400 -0.121 0.000 2.911 71 D HA -0.216 4.424 4.640 0.000 0.000 0.227 71 D C -0.901 175.443 176.300 0.074 0.000 1.164 71 D CA 0.869 54.867 54.000 -0.004 0.000 0.782 71 D CB -1.412 39.443 40.800 0.092 0.000 1.094 71 D HN 0.340 nan 8.370 nan 0.000 0.425 72 Y N -2.637 117.657 120.300 -0.009 0.000 3.305 72 Y HA -0.269 4.281 4.550 0.000 0.000 0.212 72 Y C 0.416 176.309 175.900 -0.011 0.000 1.248 72 Y CA 0.635 58.712 58.100 -0.038 0.000 1.359 72 Y CB -1.503 36.913 38.460 -0.074 0.000 1.407 72 Y HN 0.348 nan 8.280 nan 0.000 0.572 73 L N -1.048 120.214 121.223 0.064 0.000 2.431 73 L HA 0.433 4.773 4.340 0.000 0.000 0.266 73 L C -0.215 176.646 176.870 -0.014 0.000 0.978 73 L CA -0.879 53.969 54.840 0.014 0.000 0.822 73 L CB 1.912 43.926 42.059 -0.075 0.000 1.310 73 L HN 0.062 nan 8.230 nan 0.000 0.409 74 c N 3.873 122.467 118.600 -0.010 0.000 2.651 74 c HA 0.178 4.748 4.570 0.000 0.000 0.410 74 c C -1.780 172.295 174.090 -0.024 0.000 1.372 74 c CA -0.889 55.433 56.329 -0.013 0.000 1.707 74 c CB -0.509 41.999 42.510 -0.003 0.000 2.501 74 c HN 0.405 nan 8.230 nan 0.000 0.598 75 P HA 0.046 nan 4.420 nan 0.000 0.265 75 P C 0.197 177.499 177.300 0.003 0.000 1.187 75 P CA 0.819 63.916 63.100 -0.005 0.000 0.766 75 P CB 0.282 31.983 31.700 0.001 0.000 0.820 76 D N -0.673 119.738 120.400 0.017 0.000 2.751 76 D HA -0.190 4.451 4.640 0.000 0.000 0.233 76 D C -0.141 176.171 176.300 0.021 0.000 1.149 76 D CA 1.050 55.067 54.000 0.028 0.000 0.682 76 D CB -1.044 39.772 40.800 0.026 0.000 1.068 76 D HN 0.453 nan 8.370 nan 0.000 0.429 77 D N 0.516 120.922 120.400 0.010 0.000 2.352 77 D HA 0.106 4.746 4.640 0.000 0.000 0.245 77 D C 1.347 177.662 176.300 0.025 0.000 1.224 77 D CA 0.209 54.215 54.000 0.011 0.000 0.879 77 D CB 0.896 41.695 40.800 -0.002 0.000 1.057 77 D HN 0.086 nan 8.370 nan 0.000 0.491 78 S N 4.127 119.844 115.700 0.029 0.000 2.474 78 S HA -0.123 4.347 4.470 0.000 0.000 0.235 78 S C 1.520 176.146 174.600 0.042 0.000 0.997 78 S CA 0.522 58.744 58.200 0.037 0.000 0.949 78 S CB -0.021 63.198 63.200 0.032 0.000 0.766 78 S HN 0.507 nan 8.310 nan 0.000 0.517 79 R N 0.325 120.849 120.500 0.040 0.000 2.236 79 R HA 0.188 4.528 4.340 0.000 0.000 0.208 79 R C -0.126 176.212 176.300 0.064 0.000 1.036 79 R CA 0.371 56.501 56.100 0.051 0.000 1.001 79 R CB -0.134 30.195 30.300 0.047 0.000 0.896 79 R HN 0.299 nan 8.270 nan 0.000 0.464 80 V N 1.981 121.925 119.914 0.051 0.000 2.389 80 V HA 0.056 4.176 4.120 0.000 0.000 0.264 80 V C 1.373 177.492 176.094 0.042 0.000 1.049 80 V CA 0.072 62.396 62.300 0.041 0.000 0.932 80 V CB 1.170 33.000 31.823 0.012 0.000 1.011 80 V HN 0.182 nan 8.190 nan 0.000 0.475 81 I N 3.686 124.252 120.570 -0.007 0.000 2.406 81 I HA 0.148 4.318 4.170 0.000 0.000 0.249 81 I C 1.091 177.163 176.117 -0.075 0.000 1.122 81 I CA 1.230 62.496 61.300 -0.057 0.000 1.431 81 I CB 0.102 38.011 38.000 -0.151 0.000 1.087 81 I HN 0.712 nan 8.210 nan 0.000 0.424 82 A N -0.218 122.560 122.820 -0.070 0.000 2.605 82 A HA 0.689 5.009 4.320 0.000 0.000 0.294 82 A C -1.329 176.368 177.584 0.188 0.000 1.062 82 A CA -0.479 51.584 52.037 0.042 0.000 0.682 82 A CB 0.878 19.832 19.000 -0.078 0.000 1.278 82 A HN 0.463 nan 8.150 nan 0.000 0.410 83 H N -1.557 117.597 119.070 0.141 0.000 3.042 83 H HA 0.773 5.329 4.556 0.000 0.000 0.346 83 H C -0.219 175.238 175.328 0.215 0.000 1.294 83 H CA -0.190 55.965 56.048 0.178 0.000 1.141 83 H CB 0.953 30.761 29.762 0.076 0.000 1.872 83 H HN 0.907 nan 8.280 nan 0.000 0.541 84 T N -1.134 113.597 114.554 0.294 0.000 2.849 84 T HA 0.369 4.719 4.350 0.000 0.000 0.276 84 T C 0.223 175.093 174.700 0.283 0.000 0.971 84 T CA -0.931 61.282 62.100 0.188 0.000 0.949 84 T CB 1.028 70.033 68.868 0.227 0.000 1.093 84 T HN 0.896 nan 8.240 nan 0.000 0.545 85 K N -0.142 120.381 120.400 0.204 0.000 2.102 85 K HA 0.493 4.813 4.320 0.000 0.000 0.244 85 K C -0.483 176.263 176.600 0.243 0.000 1.021 85 K CA -0.993 55.428 56.287 0.222 0.000 0.913 85 K CB 0.304 32.893 32.500 0.149 0.000 1.062 85 K HN 0.435 nan 8.250 nan 0.000 0.485 86 L N 2.503 123.865 121.223 0.232 0.000 2.319 86 L HA 0.327 4.667 4.340 0.000 0.000 0.280 86 L C -0.481 176.518 176.870 0.215 0.000 1.099 86 L CA -0.107 54.888 54.840 0.257 0.000 0.828 86 L CB 0.412 42.632 42.059 0.268 0.000 1.150 86 L HN 0.683 nan 8.230 nan 0.000 0.442 87 I N 1.930 122.646 120.570 0.242 0.000 2.608 87 I HA 0.842 5.012 4.170 0.000 0.000 0.295 87 I C 0.317 176.564 176.117 0.217 0.000 1.049 87 I CA -0.654 60.769 61.300 0.205 0.000 1.063 87 I CB 1.788 39.917 38.000 0.216 0.000 1.248 87 I HN 0.605 nan 8.210 nan 0.000 0.424 88 G N 2.827 111.672 108.800 0.076 0.000 2.532 88 G HA2 0.464 4.425 3.960 0.000 0.000 0.291 88 G HA3 0.464 4.425 3.960 0.000 0.000 0.291 88 G C -0.236 174.401 174.900 -0.439 0.000 1.349 88 G CA -0.482 44.553 45.100 -0.107 0.000 1.038 88 G HN 0.923 nan 8.290 nan 0.000 0.518 89 S N -1.557 113.692 115.700 -0.751 0.000 2.560 89 S HA 0.414 4.884 4.470 0.000 0.000 0.284 89 S C 1.357 175.805 174.600 -0.255 0.000 1.327 89 S CA 0.599 58.365 58.200 -0.722 0.000 1.055 89 S CB 0.909 63.833 63.200 -0.461 0.000 0.868 89 S HN 2.416 nan 8.310 nan 0.000 0.506 90 G N 1.520 110.243 108.800 -0.129 0.000 2.179 90 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 90 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 90 G C -0.154 174.741 174.900 -0.009 0.000 0.977 90 G CA 0.376 45.451 45.100 -0.042 0.000 0.641 90 G HN 0.814 nan 8.290 nan 0.000 0.533 91 E N 0.125 120.326 120.200 0.002 0.000 2.239 91 E HA 0.674 5.024 4.350 0.000 0.000 0.261 91 E C 0.209 176.855 176.600 0.076 0.000 1.016 91 E CA -0.528 55.894 56.400 0.037 0.000 0.882 91 E CB 1.160 30.885 29.700 0.041 0.000 1.190 91 E HN 0.528 nan 8.360 nan 0.000 0.415 92 K N 0.502 120.941 120.400 0.066 0.000 2.556 92 K HA 0.592 4.912 4.320 0.000 0.000 0.274 92 K C -1.758 174.874 176.600 0.053 0.000 0.966 92 K CA -0.837 55.489 56.287 0.066 0.000 0.865 92 K CB 2.234 34.755 32.500 0.035 0.000 1.444 92 K HN 0.352 nan 8.250 nan 0.000 0.433 93 D N -0.217 120.212 120.400 0.047 0.000 2.609 93 D HA 0.476 5.117 4.640 0.000 0.000 0.239 93 D C -1.619 174.673 176.300 -0.013 0.000 1.229 93 D CA -0.220 53.797 54.000 0.029 0.000 0.808 93 D CB 2.729 43.568 40.800 0.066 0.000 1.448 93 D HN 0.564 nan 8.370 nan 0.000 0.433 94 S N 0.172 115.849 115.700 -0.038 0.000 2.548 94 S HA 0.735 5.205 4.470 0.000 0.000 0.286 94 S C -1.383 173.173 174.600 -0.073 0.000 1.098 94 S CA -0.718 57.428 58.200 -0.090 0.000 0.930 94 S CB 1.964 65.099 63.200 -0.109 0.000 1.070 94 S HN 0.375 nan 8.310 nan 0.000 0.480 95 V N 2.334 122.189 119.914 -0.099 0.000 2.709 95 V HA 0.757 4.877 4.120 0.000 0.000 0.308 95 V C -1.045 175.024 176.094 -0.041 0.000 1.062 95 V CA -0.062 62.220 62.300 -0.030 0.000 0.901 95 V CB 2.195 34.056 31.823 0.064 0.000 1.003 95 V HN 0.932 nan 8.190 nan 0.000 0.425 96 T N 7.568 122.115 114.554 -0.011 0.000 2.841 96 T HA 0.759 5.109 4.350 0.000 0.000 0.283 96 T C -0.901 173.845 174.700 0.078 0.000 1.000 96 T CA -0.123 61.934 62.100 -0.072 0.000 0.977 96 T CB 1.062 69.858 68.868 -0.120 0.000 0.979 96 T HN 0.710 nan 8.240 nan 0.000 0.446 97 F N -0.607 119.353 119.950 0.018 0.000 2.629 97 F HA 0.724 5.251 4.527 0.000 0.000 0.316 97 F C -0.836 174.990 175.800 0.043 0.000 1.081 97 F CA -1.472 56.552 58.000 0.040 0.000 0.954 97 F CB 0.834 39.878 39.000 0.074 0.000 1.337 97 F HN 0.190 nan 8.300 nan 0.000 0.474 98 D N 1.601 122.138 120.400 0.227 0.000 2.348 98 D HA 0.185 4.825 4.640 0.000 0.000 0.253 98 D C 1.177 177.588 176.300 0.184 0.000 1.161 98 D CA -0.051 54.021 54.000 0.120 0.000 0.876 98 D CB 2.093 42.956 40.800 0.104 0.000 1.160 98 D HN 0.485 nan 8.370 nan 0.000 0.459 99 V N 2.515 122.466 119.914 0.061 0.000 2.759 99 V HA -0.225 3.895 4.120 0.000 0.000 0.256 99 V C 2.304 178.441 176.094 0.072 0.000 1.080 99 V CA 1.936 64.278 62.300 0.070 0.000 1.101 99 V CB -0.526 31.296 31.823 -0.003 0.000 0.698 99 V HN 0.615 nan 8.190 nan 0.000 0.477 100 S N -0.049 115.689 115.700 0.064 0.000 2.442 100 S HA -0.214 4.256 4.470 0.000 0.000 0.236 100 S C 1.794 176.433 174.600 0.065 0.000 1.007 100 S CA 1.115 59.349 58.200 0.056 0.000 0.965 100 S CB -0.454 62.775 63.200 0.048 0.000 0.773 100 S HN 0.636 nan 8.310 nan 0.000 0.504 101 K N 0.577 121.027 120.400 0.083 0.000 2.362 101 K HA 0.146 4.467 4.320 0.000 0.000 0.200 101 K C 0.067 176.668 176.600 0.001 0.000 1.046 101 K CA 0.447 56.769 56.287 0.058 0.000 0.952 101 K CB -0.316 32.224 32.500 0.065 0.000 0.753 101 K HN 0.451 nan 8.250 nan 0.000 0.466 102 L N 2.900 124.098 121.223 -0.042 0.000 2.276 102 L HA 0.193 4.534 4.340 0.000 0.000 0.286 102 L C 0.035 176.961 176.870 0.092 0.000 1.061 102 L CA -0.556 54.199 54.840 -0.142 0.000 0.807 102 L CB 0.806 42.720 42.059 -0.241 0.000 1.177 102 L HN 0.029 nan 8.230 nan 0.000 0.429 103 K N 1.962 122.519 120.400 0.261 0.000 2.281 103 K HA 0.616 4.936 4.320 0.000 0.000 0.242 103 K C 0.047 176.755 176.600 0.180 0.000 0.971 103 K CA -0.822 55.575 56.287 0.183 0.000 0.834 103 K CB 1.678 34.265 32.500 0.145 0.000 1.181 103 K HN 0.531 nan 8.250 nan 0.000 0.435 104 G N -0.420 108.444 108.800 0.106 0.000 2.414 104 G HA2 0.291 4.251 3.960 0.000 0.000 0.236 104 G HA3 0.291 4.251 3.960 0.000 0.000 0.236 104 G C 0.976 175.912 174.900 0.061 0.000 1.293 104 G CA 0.378 45.526 45.100 0.078 0.000 0.869 104 G HN 1.012 nan 8.290 nan 0.000 0.556 105 G N 0.960 109.786 108.800 0.044 0.000 2.284 105 G HA2 -0.261 3.699 3.960 0.000 0.000 0.247 105 G HA3 -0.261 3.699 3.960 0.000 0.000 0.247 105 G C 0.503 175.389 174.900 -0.023 0.000 1.012 105 G CA 0.859 45.966 45.100 0.012 0.000 0.618 105 G HN 1.010 nan 8.290 nan 0.000 0.521 106 E N 1.211 121.391 120.200 -0.032 0.000 2.319 106 E HA 0.636 4.986 4.350 0.000 0.000 0.268 106 E C 0.283 176.688 176.600 -0.324 0.000 1.050 106 E CA -0.325 55.953 56.400 -0.202 0.000 0.878 106 E CB 0.461 30.009 29.700 -0.254 0.000 1.066 106 E HN 0.402 nan 8.360 nan 0.000 0.406 107 Q N 2.243 121.766 119.800 -0.462 0.000 2.309 107 Q HA 0.362 4.702 4.340 0.000 0.000 0.264 107 Q C -1.156 174.516 176.000 -0.547 0.000 1.008 107 Q CA -0.778 54.814 55.803 -0.352 0.000 0.853 107 Q CB 1.781 30.422 28.738 -0.161 0.000 1.314 107 Q HN 0.538 nan 8.270 nan 0.000 0.448 108 Y N 0.880 121.195 120.300 0.026 0.000 2.462 108 Y HA 0.512 5.062 4.550 0.000 0.000 0.346 108 Y C -0.093 175.838 175.900 0.053 0.000 0.976 108 Y CA -0.847 57.273 58.100 0.034 0.000 1.044 108 Y CB 1.771 40.251 38.460 0.033 0.000 1.230 108 Y HN 0.393 nan 8.280 nan 0.000 0.455 109 M N 4.080 123.813 119.600 0.221 0.000 2.530 109 M HA 0.446 4.926 4.480 0.000 0.000 0.307 109 M C -1.033 175.369 176.300 0.169 0.000 1.161 109 M CA -0.840 54.561 55.300 0.168 0.000 0.903 109 M CB 1.975 34.665 32.600 0.149 0.000 1.711 109 M HN 0.657 nan 8.290 nan 0.000 0.451 110 F N 1.342 121.263 119.950 -0.049 0.000 2.507 110 F HA 0.979 5.506 4.527 0.000 0.000 0.327 110 F C -1.135 174.577 175.800 -0.147 0.000 1.068 110 F CA -1.118 56.573 58.000 -0.514 0.000 0.965 110 F CB 1.296 39.777 39.000 -0.865 0.000 1.192 110 F HN 0.532 nan 8.300 nan 0.000 0.476 111 F N 0.033 119.930 119.950 -0.089 0.000 2.799 111 F HA 0.503 5.030 4.527 0.000 0.000 0.316 111 F C -1.598 174.359 175.800 0.261 0.000 1.155 111 F CA -1.923 56.147 58.000 0.116 0.000 0.916 111 F CB 0.197 39.189 39.000 -0.014 0.000 1.294 111 F HN 0.869 nan 8.300 nan 0.000 0.447 112 C N 1.760 121.366 119.300 0.511 0.000 2.350 112 C HA 0.657 5.117 4.460 0.000 0.000 0.348 112 C C 1.429 176.655 174.990 0.393 0.000 1.260 112 C CA 0.659 59.921 59.018 0.407 0.000 1.966 112 C CB 0.624 28.539 27.740 0.292 0.000 2.380 112 C HN 1.079 nan 8.230 nan 0.000 0.535 113 T N 2.155 116.909 114.554 0.334 0.000 3.086 113 T HA 0.175 4.525 4.350 0.000 0.000 0.250 113 T C 0.269 174.989 174.700 0.034 0.000 1.074 113 T CA -0.229 62.010 62.100 0.231 0.000 0.988 113 T CB -0.371 68.645 68.868 0.247 0.000 0.988 113 T HN 0.642 nan 8.240 nan 0.000 0.530 114 F N 3.619 123.485 119.950 -0.139 0.000 2.607 114 F HA 0.299 4.827 4.527 0.000 0.000 0.374 114 F C -2.262 173.146 175.800 -0.653 0.000 1.104 114 F CA -2.202 55.451 58.000 -0.580 0.000 1.296 114 F CB 0.428 39.028 39.000 -0.667 0.000 1.085 114 F HN -0.024 nan 8.300 nan 0.000 0.584 115 P HA 0.085 nan 4.420 nan 0.000 0.258 115 P C 0.424 177.629 177.300 -0.159 0.000 1.172 115 P CA 1.833 64.593 63.100 -0.567 0.000 0.762 115 P CB 0.333 31.631 31.700 -0.671 0.000 0.764 116 G N 2.539 111.311 108.800 -0.047 0.000 2.284 116 G HA2 -0.349 3.611 3.960 0.000 0.000 0.247 116 G HA3 -0.349 3.611 3.960 0.000 0.000 0.247 116 G C 1.169 176.182 174.900 0.188 0.000 1.012 116 G CA 0.286 45.431 45.100 0.075 0.000 0.618 116 G HN 0.652 nan 8.290 nan 0.000 0.521 117 H N 1.093 120.208 119.070 0.075 0.000 2.423 117 H HA -0.031 4.525 4.556 0.000 0.000 0.297 117 H C 2.938 178.266 175.328 -0.000 0.000 1.075 117 H CA 1.502 57.578 56.048 0.047 0.000 1.342 117 H CB 0.115 29.934 29.762 0.096 0.000 1.395 117 H HN 0.656 nan 8.280 nan 0.000 0.530 118 S N 0.781 116.567 115.700 0.144 0.000 2.474 118 S HA -0.051 4.419 4.470 0.000 0.000 0.235 118 S C 2.292 176.901 174.600 0.015 0.000 0.997 118 S CA 0.492 58.742 58.200 0.082 0.000 0.949 118 S CB -0.101 63.120 63.200 0.034 0.000 0.766 118 S HN 0.432 nan 8.310 nan 0.000 0.517 119 A N 1.853 124.677 122.820 0.007 0.000 1.908 119 A HA 0.078 4.398 4.320 0.000 0.000 0.218 119 A C 2.239 179.810 177.584 -0.021 0.000 1.181 119 A CA 1.639 53.667 52.037 -0.015 0.000 0.627 119 A CB -0.579 18.416 19.000 -0.009 0.000 0.818 119 A HN 0.597 nan 8.150 nan 0.000 0.445 120 L N -2.123 119.085 121.223 -0.026 0.000 2.388 120 L HA 0.226 4.567 4.340 0.000 0.000 0.209 120 L C 0.954 177.801 176.870 -0.039 0.000 1.061 120 L CA 0.035 54.850 54.840 -0.042 0.000 0.834 120 L CB -0.098 41.917 42.059 -0.073 0.000 1.029 120 L HN 0.247 nan 8.230 nan 0.000 0.473 121 M N 2.577 122.133 119.600 -0.072 0.000 3.422 121 M HA 0.191 4.672 4.480 0.000 0.000 0.248 121 M C -0.578 175.842 176.300 0.200 0.000 1.433 121 M CA 0.368 55.593 55.300 -0.125 0.000 1.592 121 M CB -0.393 31.884 32.600 -0.538 0.000 1.078 121 M HN 0.129 nan 8.290 nan 0.000 0.578 122 K N -0.142 120.355 120.400 0.162 0.000 2.579 122 K HA 0.945 5.265 4.320 0.000 0.000 0.284 122 K C -0.845 175.498 176.600 -0.430 0.000 0.990 122 K CA -1.135 55.111 56.287 -0.068 0.000 0.880 122 K CB 2.007 34.485 32.500 -0.037 0.000 1.488 122 K HN 0.322 nan 8.250 nan 0.000 0.425 123 G N 0.065 108.273 108.800 -0.986 0.000 2.495 123 G HA2 0.463 4.423 3.960 0.000 0.000 0.294 123 G HA3 0.463 4.423 3.960 0.000 0.000 0.294 123 G C -1.315 173.264 174.900 -0.534 0.000 1.397 123 G CA -0.526 44.077 45.100 -0.828 0.000 0.790 123 G HN 0.809 nan 8.290 nan 0.000 0.486 124 T N -1.663 112.850 114.554 -0.068 0.000 2.922 124 T HA 0.694 5.044 4.350 0.000 0.000 0.285 124 T C -0.267 174.629 174.700 0.327 0.000 1.005 124 T CA -0.563 61.604 62.100 0.111 0.000 1.061 124 T CB 1.822 70.745 68.868 0.093 0.000 1.007 124 T HN 0.944 nan 8.240 nan 0.000 0.502 125 L N 1.762 123.166 121.223 0.303 0.000 2.381 125 L HA 0.695 5.035 4.340 0.000 0.000 0.274 125 L C -1.011 175.973 176.870 0.189 0.000 0.988 125 L CA -0.283 54.720 54.840 0.271 0.000 0.824 125 L CB 2.042 44.279 42.059 0.296 0.000 1.263 125 L HN 0.924 nan 8.230 nan 0.000 0.410 126 T N 5.152 119.770 114.554 0.106 0.000 2.881 126 T HA 0.433 4.783 4.350 0.000 0.000 0.290 126 T C -0.375 174.337 174.700 0.020 0.000 1.000 126 T CA -0.514 61.639 62.100 0.088 0.000 0.978 126 T CB 1.632 70.546 68.868 0.076 0.000 0.997 126 T HN 0.433 nan 8.240 nan 0.000 0.443 127 L N 3.049 124.294 121.223 0.036 0.000 2.455 127 L HA 0.566 4.906 4.340 0.000 0.000 0.272 127 L C 0.630 177.505 176.870 0.008 0.000 1.174 127 L CA 0.597 55.438 54.840 0.001 0.000 0.869 127 L CB 0.006 42.082 42.059 0.029 0.000 1.130 127 L HN 1.060 nan 8.230 nan 0.000 0.474 128 K N 0.000 120.395 120.400 -0.008 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.289 56.287 0.004 0.000 0.838 128 K CB 0.000 nan 32.500 nan 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543