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 1nbu_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYDH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.669 177.584 0.141 0.000 1.274 2 A CA 0.000 52.187 52.037 0.249 0.000 0.836 2 A CB 0.000 19.095 19.000 0.158 0.000 0.831 3 D N 2.175 122.608 120.400 0.055 0.000 2.525 3 D HA 0.368 5.044 4.640 0.060 0.000 0.235 3 D C 0.608 176.850 176.300 -0.097 0.000 1.137 3 D CA 1.068 55.056 54.000 -0.021 0.000 0.868 3 D CB 0.288 41.066 40.800 -0.035 0.000 1.180 3 D HN 0.700 nan 8.370 nan 0.000 0.465 4 R N 0.725 121.117 120.500 -0.181 0.000 2.690 4 R HA 0.599 4.974 4.340 0.060 0.000 0.269 4 R C -1.305 174.849 176.300 -0.243 0.000 1.037 4 R CA -0.902 54.987 56.100 -0.350 0.000 0.877 4 R CB 0.640 30.491 30.300 -0.747 0.000 1.255 4 R HN 0.200 nan 8.270 nan 0.000 0.467 5 I N 1.225 121.646 120.570 -0.248 0.000 2.354 5 I HA 0.291 4.497 4.170 0.060 0.000 0.292 5 I C -0.404 175.597 176.117 -0.193 0.000 0.989 5 I CA -0.430 60.785 61.300 -0.142 0.000 1.188 5 I CB 1.903 39.886 38.000 -0.028 0.000 1.342 5 I HN 0.502 nan 8.210 nan 0.000 0.457 6 E N 6.345 126.458 120.200 -0.146 0.000 2.191 6 E HA 0.460 4.845 4.350 0.060 0.000 0.263 6 E C -1.340 175.208 176.600 -0.087 0.000 0.881 6 E CA -0.886 55.430 56.400 -0.141 0.000 0.757 6 E CB 2.674 32.288 29.700 -0.143 0.000 1.147 6 E HN 0.265 nan 8.360 nan 0.000 0.414 7 L N 3.387 124.576 121.223 -0.056 0.000 2.307 7 L HA 0.497 4.873 4.340 0.060 0.000 0.284 7 L C -1.156 175.704 176.870 -0.017 0.000 1.023 7 L CA -0.393 54.429 54.840 -0.031 0.000 0.810 7 L CB 0.807 42.875 42.059 0.014 0.000 1.231 7 L HN 0.388 nan 8.230 nan 0.000 0.423 8 R N 3.867 124.353 120.500 -0.024 0.000 2.628 8 R HA 0.621 4.996 4.340 0.060 0.000 0.288 8 R C 0.302 176.593 176.300 -0.015 0.000 0.980 8 R CA -0.261 55.832 56.100 -0.012 0.000 0.891 8 R CB 1.606 31.889 30.300 -0.028 0.000 1.188 8 R HN 0.893 nan 8.270 nan 0.000 0.450 9 G N 1.383 110.176 108.800 -0.011 0.000 2.137 9 G HA2 -0.269 3.727 3.960 0.060 0.000 0.237 9 G HA3 -0.269 3.727 3.960 0.060 0.000 0.237 9 G C -0.175 174.729 174.900 0.007 0.000 1.002 9 G CA 0.132 45.215 45.100 -0.028 0.000 0.702 9 G HN 0.436 nan 8.290 nan 0.000 0.515 10 L N 2.207 123.452 121.223 0.036 0.000 2.530 10 L HA 0.573 4.949 4.340 0.060 0.000 0.273 10 L C 0.358 177.274 176.870 0.076 0.000 1.141 10 L CA 0.569 55.441 54.840 0.053 0.000 0.905 10 L CB 0.330 42.429 42.059 0.066 0.000 1.202 10 L HN 0.136 nan 8.230 nan 0.000 0.473 11 T N 5.139 119.734 114.554 0.069 0.000 2.779 11 T HA 0.687 5.073 4.350 0.060 0.000 0.280 11 T C -0.735 174.033 174.700 0.113 0.000 0.987 11 T CA -0.439 61.714 62.100 0.088 0.000 0.966 11 T CB 1.230 70.130 68.868 0.054 0.000 0.933 11 T HN 0.375 nan 8.240 nan 0.000 0.442 12 V N 3.474 123.488 119.914 0.166 0.000 2.668 12 V HA 0.306 4.462 4.120 0.060 0.000 0.304 12 V C -0.239 176.021 176.094 0.278 0.000 1.071 12 V CA -1.109 61.305 62.300 0.189 0.000 0.894 12 V CB 1.827 33.746 31.823 0.161 0.000 1.008 12 V HN 0.904 nan 8.190 nan 0.000 0.425 13 H N 2.625 121.788 119.070 0.156 0.000 2.764 13 H HA 0.630 5.215 4.556 0.049 0.000 0.341 13 H C 0.055 175.512 175.328 0.214 0.000 1.072 13 H CA 0.950 57.105 56.048 0.179 0.000 1.444 13 H CB 1.616 31.434 29.762 0.094 0.000 1.458 13 H HN 0.901 nan 8.280 nan 0.000 0.572 14 G N 3.219 111.873 108.800 -0.243 0.000 2.721 14 G HA2 0.305 4.301 3.960 0.060 0.000 0.296 14 G HA3 0.305 4.301 3.960 0.060 0.000 0.296 14 G C -0.418 174.293 174.900 -0.315 0.000 1.383 14 G CA -0.733 44.194 45.100 -0.288 0.000 0.788 14 G HN 0.612 nan 8.290 nan 0.000 0.500 15 R N -0.607 119.599 120.500 -0.491 0.000 2.629 15 R HA 0.208 4.584 4.340 0.060 0.000 0.386 15 R C -0.349 175.811 176.300 -0.233 0.000 1.071 15 R CA -0.321 55.630 56.100 -0.249 0.000 1.104 15 R CB 0.168 30.360 30.300 -0.181 0.000 1.370 15 R HN 0.649 nan 8.270 nan 0.000 0.574 16 H N -0.215 118.838 119.070 -0.029 0.000 2.871 16 H HA 0.396 4.985 4.556 0.055 0.000 0.355 16 H C 0.818 176.228 175.328 0.136 0.000 1.092 16 H CA 0.984 57.007 56.048 -0.041 0.000 1.420 16 H CB 0.904 30.485 29.762 -0.302 0.000 1.400 16 H HN 0.301 nan 8.280 nan 0.000 0.604 17 G N -0.033 108.863 108.800 0.161 0.000 2.386 17 G HA2 0.121 4.117 3.960 0.060 0.000 0.302 17 G HA3 0.121 4.117 3.960 0.060 0.000 0.302 17 G C 0.056 174.939 174.900 -0.028 0.000 1.629 17 G CA -0.446 44.711 45.100 0.095 0.000 0.917 17 G HN 0.482 nan 8.290 nan 0.000 0.676 18 V N 0.309 120.155 119.914 -0.112 0.000 2.379 18 V HA 0.083 4.239 4.120 0.060 0.000 0.245 18 V C 0.719 176.537 176.094 -0.460 0.000 1.044 18 V CA 1.298 63.381 62.300 -0.362 0.000 1.036 18 V CB -0.702 30.743 31.823 -0.630 0.000 0.664 18 V HN 0.565 nan 8.190 nan 0.000 0.453 19 Y N 0.158 120.375 120.300 -0.139 0.000 2.330 19 Y HA 0.340 4.922 4.550 0.054 0.000 0.336 19 Y C 1.176 176.887 175.900 -0.314 0.000 1.036 19 Y CA -1.008 56.961 58.100 -0.218 0.000 1.125 19 Y CB 0.546 38.837 38.460 -0.282 0.000 1.194 19 Y HN -0.066 nan 8.280 nan 0.000 0.469 20 D N 0.947 121.333 120.400 -0.023 0.000 2.242 20 D HA -0.300 4.376 4.640 0.060 0.000 0.190 20 D C 2.064 178.381 176.300 0.027 0.000 1.012 20 D CA 2.331 56.341 54.000 0.017 0.000 0.875 20 D CB -0.223 40.617 40.800 0.066 0.000 0.922 20 D HN 0.879 nan 8.370 nan 0.000 0.448 21 H N 0.127 119.261 119.070 0.107 0.000 2.387 21 H HA 0.027 4.605 4.556 0.036 0.000 0.299 21 H C 1.534 176.911 175.328 0.081 0.000 1.090 21 H CA 1.120 57.215 56.048 0.078 0.000 1.332 21 H CB -0.426 29.373 29.762 0.062 0.000 1.386 21 H HN 0.256 nan 8.280 nan 0.000 0.516 22 E N 0.830 120.976 120.200 -0.090 0.000 2.333 22 E HA -0.103 4.283 4.350 0.060 0.000 0.198 22 E C 1.978 178.614 176.600 0.059 0.000 1.007 22 E CA 0.434 56.857 56.400 0.037 0.000 0.845 22 E CB 0.065 29.747 29.700 -0.030 0.000 0.766 22 E HN 0.545 nan 8.360 nan 0.000 0.507 23 R N -0.460 120.061 120.500 0.036 0.000 2.254 23 R HA 0.035 4.411 4.340 0.060 0.000 0.195 23 R C 2.161 178.489 176.300 0.046 0.000 0.957 23 R CA 0.039 56.155 56.100 0.027 0.000 1.024 23 R CB 0.327 30.630 30.300 0.006 0.000 0.952 23 R HN -0.038 nan 8.270 nan 0.000 0.484 24 V N 0.374 120.331 119.914 0.071 0.000 2.307 24 V HA -0.183 3.973 4.120 0.060 0.000 0.245 24 V C 2.031 178.174 176.094 0.082 0.000 1.045 24 V CA 2.313 64.656 62.300 0.071 0.000 1.024 24 V CB -0.291 31.578 31.823 0.078 0.000 0.651 24 V HN 0.415 nan 8.190 nan 0.000 0.449 25 A N -1.942 120.940 122.820 0.103 0.000 2.167 25 A HA 0.574 4.930 4.320 0.060 0.000 0.208 25 A C 1.304 179.015 177.584 0.212 0.000 1.198 25 A CA 1.018 53.136 52.037 0.136 0.000 0.863 25 A CB 0.104 19.174 19.000 0.116 0.000 0.904 25 A HN 1.183 nan 8.150 nan 0.000 0.484 26 G N -0.443 108.437 108.800 0.132 0.000 2.760 26 G HA2 0.137 4.133 3.960 0.060 0.000 0.246 26 G HA3 0.137 4.133 3.960 0.060 0.000 0.246 26 G C -0.498 174.456 174.900 0.090 0.000 1.359 26 G CA 0.077 45.206 45.100 0.050 0.000 0.861 26 G HN 1.559 nan 8.290 nan 0.000 0.541 27 Q N -1.953 117.809 119.800 -0.064 0.000 2.756 27 Q HA 0.617 4.993 4.340 0.060 0.000 0.295 27 Q C -0.383 175.532 176.000 -0.142 0.000 0.903 27 Q CA -0.949 54.823 55.803 -0.052 0.000 0.768 27 Q CB 1.174 29.808 28.738 -0.175 0.000 1.472 27 Q HN 0.967 nan 8.270 nan 0.000 0.416 28 R N 0.867 121.291 120.500 -0.128 0.000 2.347 28 R HA 0.436 4.812 4.340 0.060 0.000 0.304 28 R C -1.438 174.672 176.300 -0.316 0.000 1.072 28 R CA 0.073 56.127 56.100 -0.077 0.000 0.980 28 R CB 0.360 30.646 30.300 -0.023 0.000 0.986 28 R HN 0.461 nan 8.270 nan 0.000 0.448 29 F N 3.073 123.075 119.950 0.087 0.000 2.522 29 F HA 0.466 5.058 4.527 0.107 0.000 0.324 29 F C -0.308 175.552 175.800 0.100 0.000 1.077 29 F CA -0.841 57.223 58.000 0.106 0.000 0.944 29 F CB 2.154 41.228 39.000 0.124 0.000 1.175 29 F HN 0.086 nan 8.300 nan 0.000 0.468 30 V N 4.569 124.657 119.914 0.290 0.000 2.525 30 V HA 0.446 4.602 4.120 0.060 0.000 0.299 30 V C -0.570 175.693 176.094 0.281 0.000 1.034 30 V CA -0.676 61.742 62.300 0.197 0.000 0.863 30 V CB 1.721 33.578 31.823 0.056 0.000 0.999 30 V HN 0.444 nan 8.190 nan 0.000 0.423 31 I N 3.536 124.230 120.570 0.207 0.000 2.441 31 I HA 0.585 4.791 4.170 0.060 0.000 0.295 31 I C -0.641 175.574 176.117 0.163 0.000 0.994 31 I CA -0.409 61.010 61.300 0.198 0.000 1.144 31 I CB 2.099 40.175 38.000 0.128 0.000 1.314 31 I HN 0.554 nan 8.210 nan 0.000 0.445 32 D N 5.153 125.660 120.400 0.177 0.000 2.350 32 D HA 0.598 5.274 4.640 0.060 0.000 0.245 32 D C -0.620 175.724 176.300 0.073 0.000 1.036 32 D CA -0.272 53.797 54.000 0.114 0.000 0.848 32 D CB 3.131 44.017 40.800 0.144 0.000 1.307 32 D HN 0.069 nan 8.370 nan 0.000 0.469 33 V N 1.009 120.945 119.914 0.036 0.000 2.656 33 V HA 0.524 4.680 4.120 0.060 0.000 0.307 33 V C -0.127 175.927 176.094 -0.066 0.000 1.051 33 V CA -0.587 61.719 62.300 0.010 0.000 0.893 33 V CB 2.253 34.098 31.823 0.036 0.000 0.999 33 V HN 0.533 nan 8.190 nan 0.000 0.426 34 T N 3.450 117.928 114.554 -0.127 0.000 2.809 34 T HA 0.575 4.961 4.350 0.060 0.000 0.284 34 T C -0.609 173.846 174.700 -0.408 0.000 0.992 34 T CA -0.398 61.482 62.100 -0.366 0.000 0.957 34 T CB 1.564 70.122 68.868 -0.517 0.000 0.942 34 T HN 0.376 nan 8.240 nan 0.000 0.439 35 V N 4.016 123.657 119.914 -0.454 0.000 2.350 35 V HA 0.361 4.517 4.120 0.060 0.000 0.285 35 V C -0.446 175.444 176.094 -0.341 0.000 1.014 35 V CA -1.083 61.022 62.300 -0.326 0.000 0.831 35 V CB 1.047 32.639 31.823 -0.386 0.000 1.000 35 V HN 0.813 nan 8.190 nan 0.000 0.433 36 W N 6.343 127.576 121.300 -0.112 0.000 2.335 36 W HA 0.683 5.379 4.660 0.059 0.000 0.306 36 W C -0.215 176.200 176.519 -0.174 0.000 1.216 36 W CA -0.342 56.926 57.345 -0.128 0.000 1.237 36 W CB 1.457 30.861 29.460 -0.093 0.000 1.243 36 W HN 0.474 nan 8.180 nan 0.000 0.493 37 I N 2.895 123.423 120.570 -0.071 0.000 2.743 37 I HA 0.094 4.300 4.170 0.060 0.000 0.292 37 I C -0.553 175.487 176.117 -0.128 0.000 1.343 37 I CA -0.553 60.689 61.300 -0.096 0.000 1.038 37 I CB 1.937 39.931 38.000 -0.010 0.000 1.311 37 I HN 0.125 nan 8.210 nan 0.000 0.426 38 D N 6.883 127.215 120.400 -0.114 0.000 2.417 38 D HA 0.182 4.858 4.640 0.060 0.000 0.250 38 D C 0.281 176.580 176.300 -0.002 0.000 1.166 38 D CA 0.377 54.348 54.000 -0.048 0.000 0.881 38 D CB 1.160 41.980 40.800 0.032 0.000 1.164 38 D HN 0.557 nan 8.370 nan 0.000 0.467 39 L N 3.247 124.467 121.223 -0.004 0.000 2.857 39 L HA 0.189 4.564 4.340 0.060 0.000 0.249 39 L C 2.006 178.885 176.870 0.014 0.000 1.172 39 L CA -0.271 54.574 54.840 0.009 0.000 0.980 39 L CB 0.313 42.373 42.059 0.001 0.000 1.299 39 L HN 0.389 nan 8.230 nan 0.000 0.535 40 A N 0.129 122.959 122.820 0.016 0.000 1.897 40 A HA -0.149 4.206 4.320 0.060 0.000 0.215 40 A C 2.179 179.775 177.584 0.019 0.000 1.181 40 A CA 1.232 53.279 52.037 0.017 0.000 0.620 40 A CB -0.128 18.884 19.000 0.020 0.000 0.821 40 A HN 0.248 nan 8.150 nan 0.000 0.443 41 E N 0.434 120.648 120.200 0.023 0.000 2.085 41 E HA -0.123 4.263 4.350 0.060 0.000 0.194 41 E C 2.186 178.798 176.600 0.019 0.000 0.994 41 E CA 1.345 57.758 56.400 0.022 0.000 0.801 41 E CB -0.590 29.125 29.700 0.026 0.000 0.743 41 E HN 0.480 nan 8.360 nan 0.000 0.453 42 A N 0.664 123.496 122.820 0.021 0.000 1.940 42 A HA -0.125 4.230 4.320 0.060 0.000 0.219 42 A C 2.368 179.961 177.584 0.015 0.000 1.176 42 A CA 2.260 54.308 52.037 0.019 0.000 0.631 42 A CB -0.678 18.336 19.000 0.023 0.000 0.814 42 A HN 0.299 nan 8.150 nan 0.000 0.446 43 A N -0.236 122.593 122.820 0.015 0.000 2.014 43 A HA -0.114 4.242 4.320 0.060 0.000 0.218 43 A C 1.835 179.426 177.584 0.011 0.000 1.163 43 A CA 1.385 53.430 52.037 0.013 0.000 0.652 43 A CB -0.663 18.345 19.000 0.012 0.000 0.808 43 A HN 0.731 nan 8.150 nan 0.000 0.449 44 N N 0.086 118.793 118.700 0.012 0.000 2.171 44 N HA -0.120 4.656 4.740 0.060 0.000 0.184 44 N C 1.885 177.400 175.510 0.009 0.000 1.021 44 N CA 1.432 54.488 53.050 0.010 0.000 0.854 44 N CB -0.051 38.443 38.487 0.012 0.000 0.994 44 N HN 0.602 nan 8.380 nan 0.000 0.426 45 S N -0.355 115.351 115.700 0.009 0.000 2.486 45 S HA 0.019 4.525 4.470 0.060 0.000 0.220 45 S C 0.605 175.208 174.600 0.005 0.000 1.011 45 S CA 0.273 58.476 58.200 0.006 0.000 0.921 45 S CB 0.375 63.579 63.200 0.006 0.000 0.785 45 S HN 0.173 nan 8.310 nan 0.000 0.517 46 D N 1.273 121.677 120.400 0.006 0.000 2.911 46 D HA -0.156 4.520 4.640 0.060 0.000 0.227 46 D C -0.937 175.363 176.300 -0.000 0.000 1.164 46 D CA 1.078 55.081 54.000 0.005 0.000 0.782 46 D CB -1.484 39.319 40.800 0.005 0.000 1.094 46 D HN 0.564 nan 8.370 nan 0.000 0.425 47 D N 0.347 120.747 120.400 -0.001 0.000 2.303 47 D HA 0.093 4.768 4.640 0.060 0.000 0.236 47 D C 1.477 177.769 176.300 -0.013 0.000 1.068 47 D CA -0.682 53.313 54.000 -0.008 0.000 0.830 47 D CB 0.906 41.702 40.800 -0.006 0.000 1.109 47 D HN 0.058 nan 8.370 nan 0.000 0.496 48 L N 3.980 125.186 121.223 -0.027 0.000 2.129 48 L HA -0.193 4.183 4.340 0.060 0.000 0.212 48 L C 1.669 178.516 176.870 -0.039 0.000 1.087 48 L CA 1.974 56.787 54.840 -0.044 0.000 0.757 48 L CB -0.862 41.155 42.059 -0.070 0.000 0.896 48 L HN 0.541 nan 8.230 nan 0.000 0.434 49 A N -0.776 122.026 122.820 -0.030 0.000 2.019 49 A HA -0.190 4.166 4.320 0.060 0.000 0.219 49 A C 1.633 179.213 177.584 -0.007 0.000 1.164 49 A CA 1.589 53.612 52.037 -0.024 0.000 0.644 49 A CB -0.402 18.587 19.000 -0.018 0.000 0.805 49 A HN 0.490 nan 8.150 nan 0.000 0.449 50 D N -1.124 119.277 120.400 0.002 0.000 2.340 50 D HA 0.096 4.772 4.640 0.060 0.000 0.220 50 D C 0.703 177.022 176.300 0.032 0.000 1.039 50 D CA 0.745 54.755 54.000 0.018 0.000 0.866 50 D CB 0.297 41.107 40.800 0.016 0.000 0.913 50 D HN 0.382 nan 8.370 nan 0.000 0.523 51 T N -1.545 113.026 114.554 0.029 0.000 2.742 51 T HA 0.291 4.677 4.350 0.060 0.000 0.282 51 T C -1.519 173.234 174.700 0.088 0.000 1.025 51 T CA -0.687 61.452 62.100 0.064 0.000 1.020 51 T CB 0.933 69.834 68.868 0.055 0.000 1.317 51 T HN -0.139 nan 8.240 nan 0.000 0.538 52 Y N 2.196 122.494 120.300 -0.003 0.000 2.425 52 Y HA 0.352 4.938 4.550 0.059 0.000 0.347 52 Y C 0.178 176.075 175.900 -0.005 0.000 0.976 52 Y CA -0.739 57.361 58.100 -0.001 0.000 1.190 52 Y CB 0.474 38.938 38.460 0.007 0.000 1.136 52 Y HN 0.568 nan 8.280 nan 0.000 0.517 53 D N 5.004 125.242 120.400 -0.270 0.000 2.363 53 D HA -0.121 4.555 4.640 0.060 0.000 0.263 53 D C 0.651 176.865 176.300 -0.144 0.000 1.258 53 D CA 0.137 53.996 54.000 -0.234 0.000 0.907 53 D CB 0.336 40.977 40.800 -0.265 0.000 1.107 53 D HN 0.617 nan 8.370 nan 0.000 0.495 54 Y N 2.775 123.085 120.300 0.017 0.000 2.403 54 Y HA -0.096 4.490 4.550 0.060 0.000 0.291 54 Y C 1.853 177.771 175.900 0.030 0.000 1.143 54 Y CA 1.021 59.156 58.100 0.058 0.000 1.257 54 Y CB -1.051 37.438 38.460 0.049 0.000 0.984 54 Y HN 0.224 nan 8.280 nan 0.000 0.550 55 V N 1.467 121.349 119.914 -0.053 0.000 2.591 55 V HA -0.073 4.083 4.120 0.060 0.000 0.249 55 V C 2.141 178.255 176.094 0.032 0.000 1.053 55 V CA 1.293 63.633 62.300 0.068 0.000 1.068 55 V CB -0.386 31.415 31.823 -0.037 0.000 0.689 55 V HN 0.381 nan 8.190 nan 0.000 0.462 56 R N -0.153 120.325 120.500 -0.036 0.000 2.115 56 R HA 0.037 4.412 4.340 0.060 0.000 0.226 56 R C 2.204 178.540 176.300 0.060 0.000 1.100 56 R CA 1.440 57.530 56.100 -0.016 0.000 0.980 56 R CB -0.619 29.638 30.300 -0.072 0.000 0.875 56 R HN 0.517 nan 8.270 nan 0.000 0.445 57 L N 1.204 122.489 121.223 0.102 0.000 2.012 57 L HA -0.120 4.256 4.340 0.060 0.000 0.210 57 L C 2.228 179.201 176.870 0.172 0.000 1.073 57 L CA 2.044 57.026 54.840 0.236 0.000 0.748 57 L CB -0.718 41.553 42.059 0.354 0.000 0.891 57 L HN 0.136 nan 8.230 nan 0.000 0.431 58 A N -1.769 121.139 122.820 0.147 0.000 1.929 58 A HA -0.164 4.192 4.320 0.060 0.000 0.216 58 A C 2.497 180.124 177.584 0.071 0.000 1.176 58 A CA 1.670 53.772 52.037 0.109 0.000 0.628 58 A CB -1.055 18.011 19.000 0.111 0.000 0.816 58 A HN 0.542 nan 8.150 nan 0.000 0.444 59 S N -0.570 115.165 115.700 0.058 0.000 2.348 59 S HA -0.224 4.282 4.470 0.060 0.000 0.221 59 S C 2.252 176.850 174.600 -0.002 0.000 1.033 59 S CA 1.912 60.128 58.200 0.027 0.000 1.010 59 S CB -0.300 62.910 63.200 0.015 0.000 0.891 59 S HN 0.576 nan 8.310 nan 0.000 0.442 60 R N 0.811 121.296 120.500 -0.025 0.000 2.090 60 R HA 0.207 4.583 4.340 0.060 0.000 0.228 60 R C 2.297 178.537 176.300 -0.100 0.000 1.110 60 R CA 1.440 57.459 56.100 -0.134 0.000 0.973 60 R CB -0.855 29.228 30.300 -0.361 0.000 0.869 60 R HN 0.411 nan 8.270 nan 0.000 0.440 61 A N 0.455 123.269 122.820 -0.011 0.000 1.902 61 A HA -0.087 4.269 4.320 0.060 0.000 0.217 61 A C 2.366 179.958 177.584 0.014 0.000 1.181 61 A CA 1.736 53.782 52.037 0.016 0.000 0.623 61 A CB -1.059 17.981 19.000 0.067 0.000 0.818 61 A HN 0.492 nan 8.150 nan 0.000 0.443 62 A N -0.274 122.562 122.820 0.026 0.000 1.883 62 A HA -0.206 4.150 4.320 0.060 0.000 0.217 62 A C 1.933 179.530 177.584 0.020 0.000 1.186 62 A CA 1.717 53.775 52.037 0.036 0.000 0.624 62 A CB -0.617 18.409 19.000 0.043 0.000 0.822 62 A HN 0.630 nan 8.150 nan 0.000 0.444 63 E N -0.513 119.686 120.200 -0.002 0.000 2.118 63 E HA -0.188 4.197 4.350 0.060 0.000 0.195 63 E C 1.895 178.486 176.600 -0.015 0.000 0.992 63 E CA 1.307 57.700 56.400 -0.012 0.000 0.804 63 E CB -0.295 29.384 29.700 -0.035 0.000 0.741 63 E HN 0.722 nan 8.360 nan 0.000 0.458 64 I N 0.405 120.957 120.570 -0.030 0.000 2.202 64 I HA -0.240 3.966 4.170 0.060 0.000 0.242 64 I C 2.286 178.402 176.117 -0.001 0.000 1.091 64 I CA 0.763 62.045 61.300 -0.030 0.000 1.368 64 I CB -0.112 37.856 38.000 -0.053 0.000 1.058 64 I HN -0.016 nan 8.210 nan 0.000 0.410 65 V N 0.877 120.796 119.914 0.007 0.000 2.490 65 V HA -0.216 3.940 4.120 0.060 0.000 0.250 65 V C 2.375 178.519 176.094 0.085 0.000 1.061 65 V CA 1.834 64.163 62.300 0.049 0.000 1.064 65 V CB -0.932 30.916 31.823 0.042 0.000 0.670 65 V HN 0.501 nan 8.190 nan 0.000 0.461 66 A N -0.093 122.748 122.820 0.035 0.000 2.238 66 A HA 0.431 4.787 4.320 0.060 0.000 0.210 66 A C 1.553 179.126 177.584 -0.019 0.000 1.179 66 A CA 0.747 52.789 52.037 0.009 0.000 0.827 66 A CB -0.470 18.554 19.000 0.039 0.000 0.856 66 A HN 0.502 nan 8.150 nan 0.000 0.488 67 G N 0.154 108.952 108.800 -0.004 0.000 2.489 67 G HA2 0.430 4.426 3.960 0.060 0.000 0.271 67 G HA3 0.430 4.426 3.960 0.060 0.000 0.271 67 G C -2.539 172.345 174.900 -0.027 0.000 1.427 67 G CA -1.074 44.021 45.100 -0.008 0.000 1.057 67 G HN 0.189 nan 8.290 nan 0.000 0.532 68 P HA 0.195 nan 4.420 nan 0.000 0.265 68 P C -2.194 175.101 177.300 -0.009 0.000 1.193 68 P CA -0.637 62.450 63.100 -0.023 0.000 0.765 68 P CB 0.420 32.115 31.700 -0.008 0.000 0.823 69 P HA 0.169 nan 4.420 nan 0.000 0.275 69 P C -0.437 176.934 177.300 0.118 0.000 1.228 69 P CA -0.111 62.968 63.100 -0.034 0.000 0.786 69 P CB 0.786 32.404 31.700 -0.136 0.000 0.927 70 R N 1.930 122.598 120.500 0.280 0.000 2.691 70 R HA 0.393 4.769 4.340 0.060 0.000 0.259 70 R C 1.144 177.477 176.300 0.056 0.000 1.048 70 R CA -0.921 55.224 56.100 0.075 0.000 1.086 70 R CB 0.187 30.463 30.300 -0.039 0.000 1.166 70 R HN 0.370 nan 8.270 nan 0.000 0.526 71 K N 0.141 120.535 120.400 -0.009 0.000 2.044 71 K HA 0.172 4.528 4.320 0.060 0.000 0.204 71 K C 0.458 177.044 176.600 -0.023 0.000 1.049 71 K CA 0.922 57.188 56.287 -0.035 0.000 0.945 71 K CB 0.089 32.542 32.500 -0.079 0.000 0.724 71 K HN 0.250 nan 8.250 nan 0.000 0.440 72 L N 1.210 122.410 121.223 -0.039 0.000 2.334 72 L HA 0.320 4.696 4.340 0.060 0.000 0.272 72 L C 1.331 178.154 176.870 -0.079 0.000 1.020 72 L CA -0.555 54.262 54.840 -0.038 0.000 0.812 72 L CB 1.388 43.421 42.059 -0.044 0.000 1.264 72 L HN 0.088 nan 8.230 nan 0.000 0.439 73 I N -2.383 118.159 120.570 -0.046 0.000 2.617 73 I HA -0.077 4.129 4.170 0.060 0.000 0.256 73 I C 1.552 177.612 176.117 -0.094 0.000 1.167 73 I CA 0.761 62.008 61.300 -0.089 0.000 1.469 73 I CB -0.223 37.794 38.000 0.028 0.000 1.098 73 I HN 0.652 nan 8.210 nan 0.000 0.436 74 E N 1.766 121.930 120.200 -0.060 0.000 2.130 74 E HA -0.228 4.158 4.350 0.060 0.000 0.196 74 E C 2.356 178.913 176.600 -0.071 0.000 0.998 74 E CA 2.503 58.871 56.400 -0.054 0.000 0.806 74 E CB -0.468 29.209 29.700 -0.038 0.000 0.738 74 E HN 0.728 nan 8.360 nan 0.000 0.459 75 T N -1.811 112.688 114.554 -0.092 0.000 3.014 75 T HA -0.015 4.371 4.350 0.060 0.000 0.263 75 T C 1.952 176.578 174.700 -0.122 0.000 1.078 75 T CA 0.773 62.820 62.100 -0.088 0.000 1.135 75 T CB -0.310 68.512 68.868 -0.076 0.000 0.895 75 T HN -0.001 nan 8.240 nan 0.000 0.480 76 V N 1.924 121.713 119.914 -0.209 0.000 2.295 76 V HA 0.013 4.169 4.120 0.060 0.000 0.246 76 V C 3.121 179.129 176.094 -0.143 0.000 1.049 76 V CA 1.986 64.129 62.300 -0.262 0.000 1.024 76 V CB -1.498 30.021 31.823 -0.507 0.000 0.648 76 V HN 0.671 nan 8.190 nan 0.000 0.447 77 G N -0.473 108.262 108.800 -0.109 0.000 2.418 77 G HA2 -0.173 3.823 3.960 0.060 0.000 0.217 77 G HA3 -0.173 3.823 3.960 0.060 0.000 0.217 77 G C 1.754 176.639 174.900 -0.025 0.000 1.158 77 G CA 0.975 46.045 45.100 -0.051 0.000 0.771 77 G HN 0.614 nan 8.290 nan 0.000 0.545 78 A N 0.631 123.432 122.820 -0.031 0.000 1.972 78 A HA -0.018 4.338 4.320 0.060 0.000 0.219 78 A C 2.121 179.706 177.584 0.002 0.000 1.169 78 A CA 2.012 54.042 52.037 -0.011 0.000 0.635 78 A CB -0.397 18.592 19.000 -0.018 0.000 0.810 78 A HN 0.508 nan 8.150 nan 0.000 0.446 79 E N -0.017 120.175 120.200 -0.014 0.000 2.051 79 E HA -0.165 4.221 4.350 0.060 0.000 0.192 79 E C 1.839 178.466 176.600 0.045 0.000 0.991 79 E CA 1.309 57.712 56.400 0.005 0.000 0.799 79 E CB -0.240 29.446 29.700 -0.024 0.000 0.748 79 E HN 0.670 nan 8.360 nan 0.000 0.449 80 I N 1.059 121.649 120.570 0.033 0.000 2.179 80 I HA -0.274 3.931 4.170 0.060 0.000 0.242 80 I C 2.642 178.835 176.117 0.128 0.000 1.088 80 I CA 1.087 62.438 61.300 0.085 0.000 1.357 80 I CB -0.445 37.587 38.000 0.053 0.000 1.051 80 I HN 0.196 nan 8.210 nan 0.000 0.409 81 A N 0.589 123.454 122.820 0.076 0.000 1.908 81 A HA -0.253 4.103 4.320 0.060 0.000 0.218 81 A C 1.962 179.584 177.584 0.064 0.000 1.181 81 A CA 2.196 54.271 52.037 0.064 0.000 0.627 81 A CB -0.628 18.398 19.000 0.043 0.000 0.818 81 A HN 0.363 nan 8.150 nan 0.000 0.445 82 D N -1.505 118.935 120.400 0.067 0.000 2.144 82 D HA -0.139 4.537 4.640 0.060 0.000 0.199 82 D C 1.714 178.063 176.300 0.083 0.000 0.984 82 D CA 1.710 55.745 54.000 0.059 0.000 0.834 82 D CB -0.529 40.301 40.800 0.051 0.000 0.955 82 D HN 0.766 nan 8.370 nan 0.000 0.465 83 H N 0.557 119.653 119.070 0.043 0.000 2.352 83 H HA -0.065 4.527 4.556 0.060 0.000 0.299 83 H C 1.844 177.235 175.328 0.105 0.000 1.097 83 H CA 1.473 57.560 56.048 0.065 0.000 1.311 83 H CB -0.222 29.578 29.762 0.064 0.000 1.377 83 H HN -0.079 nan 8.280 nan 0.000 0.504 84 V N 0.529 120.413 119.914 -0.050 0.000 2.427 84 V HA -0.207 3.949 4.120 0.060 0.000 0.248 84 V C 2.244 178.286 176.094 -0.087 0.000 1.051 84 V CA 1.625 63.864 62.300 -0.103 0.000 1.048 84 V CB -0.417 31.368 31.823 -0.064 0.000 0.666 84 V HN 0.499 nan 8.190 nan 0.000 0.456 85 M N -0.511 119.066 119.600 -0.039 0.000 2.557 85 M HA -0.067 4.449 4.480 0.060 0.000 0.259 85 M C 1.543 177.837 176.300 -0.010 0.000 1.086 85 M CA 0.928 56.219 55.300 -0.015 0.000 1.096 85 M CB -1.124 31.478 32.600 0.003 0.000 1.424 85 M HN 0.318 nan 8.290 nan 0.000 0.488 86 D N 0.915 121.295 120.400 -0.033 0.000 2.309 86 D HA -0.092 4.584 4.640 0.060 0.000 0.212 86 D C 0.500 176.800 176.300 0.001 0.000 0.968 86 D CA 0.825 54.814 54.000 -0.019 0.000 0.882 86 D CB -0.059 40.723 40.800 -0.030 0.000 0.918 86 D HN 0.296 nan 8.370 nan 0.000 0.503 87 D N 1.055 121.473 120.400 0.029 0.000 2.365 87 D HA -0.004 4.672 4.640 0.060 0.000 0.237 87 D C 0.816 177.156 176.300 0.067 0.000 1.190 87 D CA -0.152 53.899 54.000 0.085 0.000 0.867 87 D CB 0.774 41.718 40.800 0.240 0.000 1.050 87 D HN -0.103 nan 8.370 nan 0.000 0.491 88 Q N 2.957 122.787 119.800 0.049 0.000 2.515 88 Q HA -0.020 4.356 4.340 0.060 0.000 0.212 88 Q C 1.285 177.316 176.000 0.052 0.000 0.970 88 Q CA 0.422 56.247 55.803 0.036 0.000 0.941 88 Q CB 0.192 28.943 28.738 0.021 0.000 0.998 88 Q HN 0.540 nan 8.270 nan 0.000 0.518 89 R N -0.386 120.163 120.500 0.081 0.000 2.200 89 R HA 0.080 4.456 4.340 0.060 0.000 0.208 89 R C 0.579 176.976 176.300 0.162 0.000 1.033 89 R CA 0.040 56.207 56.100 0.112 0.000 1.000 89 R CB 0.275 30.644 30.300 0.115 0.000 0.906 89 R HN -0.061 nan 8.270 nan 0.000 0.462 90 V N 2.060 122.044 119.914 0.117 0.000 2.529 90 V HA -0.071 4.085 4.120 0.060 0.000 0.292 90 V C 1.365 177.567 176.094 0.181 0.000 1.028 90 V CA 0.336 62.702 62.300 0.110 0.000 1.074 90 V CB 0.800 32.616 31.823 -0.012 0.000 0.958 90 V HN 0.346 nan 8.190 nan 0.000 0.481 91 H N 3.257 122.359 119.070 0.054 0.000 2.372 91 H HA 0.353 4.945 4.556 0.060 0.000 0.301 91 H C 0.786 176.129 175.328 0.025 0.000 1.065 91 H CA 0.807 56.880 56.048 0.043 0.000 1.364 91 H CB 0.660 30.460 29.762 0.063 0.000 1.406 91 H HN 0.743 nan 8.280 nan 0.000 0.521 92 A N 0.341 123.300 122.820 0.232 0.000 2.586 92 A HA 0.500 4.856 4.320 0.060 0.000 0.291 92 A C -1.755 176.036 177.584 0.345 0.000 1.062 92 A CA -0.376 51.756 52.037 0.159 0.000 0.666 92 A CB 1.686 20.646 19.000 -0.066 0.000 1.281 92 A HN 0.040 nan 8.150 nan 0.000 0.421 93 V N 0.191 120.281 119.914 0.293 0.000 2.969 93 V HA 0.706 4.862 4.120 0.060 0.000 0.304 93 V C -1.556 174.729 176.094 0.319 0.000 1.192 93 V CA -0.361 62.126 62.300 0.311 0.000 0.962 93 V CB 2.061 33.945 31.823 0.102 0.000 1.045 93 V HN 0.960 nan 8.190 nan 0.000 0.428 94 E N 4.023 124.440 120.200 0.361 0.000 2.199 94 E HA 0.617 5.003 4.350 0.060 0.000 0.265 94 E C -1.581 175.089 176.600 0.116 0.000 0.882 94 E CA -0.658 55.882 56.400 0.234 0.000 0.759 94 E CB 2.557 32.447 29.700 0.316 0.000 1.148 94 E HN 0.510 nan 8.360 nan 0.000 0.412 95 V N 2.077 122.037 119.914 0.077 0.000 2.409 95 V HA 0.519 4.675 4.120 0.060 0.000 0.291 95 V C -0.287 175.822 176.094 0.026 0.000 1.020 95 V CA -0.677 61.653 62.300 0.050 0.000 0.848 95 V CB 1.421 33.268 31.823 0.041 0.000 0.990 95 V HN 0.751 nan 8.190 nan 0.000 0.430 96 A N 5.036 127.871 122.820 0.025 0.000 2.260 96 A HA 0.789 5.145 4.320 0.060 0.000 0.314 96 A C -0.594 176.956 177.584 -0.055 0.000 1.257 96 A CA -0.472 51.528 52.037 -0.061 0.000 0.871 96 A CB 1.126 20.065 19.000 -0.102 0.000 1.166 96 A HN 0.670 nan 8.150 nan 0.000 0.522 97 V N 5.234 125.090 119.914 -0.097 0.000 2.328 97 V HA 0.277 4.433 4.120 0.060 0.000 0.278 97 V C -0.241 175.845 176.094 -0.013 0.000 1.021 97 V CA -0.490 61.817 62.300 0.011 0.000 0.838 97 V CB 0.571 32.401 31.823 0.012 0.000 0.999 97 V HN 0.876 nan 8.190 nan 0.000 0.447 98 H N 4.310 123.468 119.070 0.146 0.000 2.473 98 H HA 0.405 4.993 4.556 0.054 0.000 0.327 98 H C -0.264 175.157 175.328 0.154 0.000 1.105 98 H CA -0.576 55.552 56.048 0.133 0.000 1.280 98 H CB 2.265 32.083 29.762 0.093 0.000 1.450 98 H HN 0.477 nan 8.280 nan 0.000 0.492 99 K N 4.607 125.144 120.400 0.228 0.000 2.682 99 K HA 0.182 4.538 4.320 0.060 0.000 0.189 99 K C -2.006 174.659 176.600 0.109 0.000 1.062 99 K CA -1.830 54.506 56.287 0.082 0.000 0.997 99 K CB 0.769 33.342 32.500 0.123 0.000 1.405 99 K HN 0.385 nan 8.250 nan 0.000 0.588 100 P HA -0.134 nan 4.420 nan 0.000 0.226 100 P C 0.117 177.384 177.300 -0.054 0.000 1.153 100 P CA 0.936 64.042 63.100 0.009 0.000 0.777 100 P CB 0.327 31.997 31.700 -0.049 0.000 0.794 101 Q N -0.409 119.366 119.800 -0.042 0.000 2.204 101 Q HA 0.361 4.737 4.340 0.060 0.000 0.209 101 Q C 0.431 176.484 176.000 0.090 0.000 0.861 101 Q CA -0.568 55.223 55.803 -0.019 0.000 0.971 101 Q CB 0.268 28.969 28.738 -0.062 0.000 1.095 101 Q HN 0.098 nan 8.270 nan 0.000 0.486 102 A N 3.582 126.528 122.820 0.210 0.000 2.591 102 A HA 0.011 4.367 4.320 0.060 0.000 0.244 102 A C -1.783 175.941 177.584 0.233 0.000 1.031 102 A CA -0.524 51.645 52.037 0.221 0.000 0.767 102 A CB -0.188 18.951 19.000 0.232 0.000 0.942 102 A HN 0.120 nan 8.150 nan 0.000 0.514 103 P HA 0.241 nan 4.420 nan 0.000 0.225 103 P C -0.421 176.942 177.300 0.105 0.000 1.813 103 P CA 0.160 63.348 63.100 0.146 0.000 1.013 103 P CB -0.774 31.040 31.700 0.190 0.000 1.961 104 I N -0.998 119.629 120.570 0.096 0.000 2.707 104 I HA 0.559 4.765 4.170 0.060 0.000 0.309 104 I C -1.498 174.658 176.117 0.064 0.000 1.001 104 I CA -3.069 58.244 61.300 0.022 0.000 1.129 104 I CB 1.803 39.739 38.000 -0.105 0.000 1.308 104 I HN -0.246 nan 8.210 nan 0.000 0.466 105 P HA 0.112 nan 4.420 nan 0.000 0.245 105 P C 0.073 177.409 177.300 0.060 0.000 1.206 105 P CA 0.522 63.645 63.100 0.037 0.000 0.781 105 P CB 0.316 32.020 31.700 0.006 0.000 0.994 106 Q N 0.022 119.860 119.800 0.063 0.000 2.396 106 Q HA 0.322 4.698 4.340 0.060 0.000 0.221 106 Q C 0.065 176.196 176.000 0.218 0.000 1.025 106 Q CA 0.480 56.339 55.803 0.093 0.000 0.946 106 Q CB 0.058 28.819 28.738 0.038 0.000 1.224 106 Q HN -0.122 nan 8.270 nan 0.000 0.539 107 T N 2.398 117.065 114.554 0.188 0.000 2.744 107 T HA 0.638 5.023 4.350 0.060 0.000 0.291 107 T C -0.945 173.925 174.700 0.283 0.000 0.957 107 T CA -0.351 61.865 62.100 0.194 0.000 1.002 107 T CB -0.219 68.698 68.868 0.081 0.000 0.919 107 T HN 0.437 nan 8.240 nan 0.000 0.468 108 F N 0.398 120.352 119.950 0.007 0.000 2.668 108 F HA 0.592 5.121 4.527 0.004 0.000 0.309 108 F C 0.000 175.807 175.800 0.012 0.000 1.117 108 F CA -1.176 56.831 58.000 0.012 0.000 0.951 108 F CB 1.069 40.079 39.000 0.016 0.000 1.323 108 F HN 0.229 nan 8.300 nan 0.000 0.451 109 D N 0.147 120.489 120.400 -0.096 0.000 2.162 109 D HA 0.069 4.744 4.640 0.060 0.000 0.205 109 D C -0.459 175.725 176.300 -0.193 0.000 0.964 109 D CA 1.764 55.655 54.000 -0.182 0.000 0.847 109 D CB 0.179 40.958 40.800 -0.036 0.000 0.988 109 D HN 0.672 nan 8.370 nan 0.000 0.480 110 D N -1.080 119.393 120.400 0.121 0.000 2.717 110 D HA 0.355 5.031 4.640 0.060 0.000 0.223 110 D C -1.832 174.742 176.300 0.457 0.000 1.240 110 D CA -0.580 53.571 54.000 0.251 0.000 0.801 110 D CB 2.353 43.271 40.800 0.196 0.000 1.556 110 D HN -0.223 nan 8.370 nan 0.000 0.462 111 V N 1.428 121.591 119.914 0.415 0.000 2.789 111 V HA 1.000 5.156 4.120 0.060 0.000 0.311 111 V C -1.306 174.881 176.094 0.156 0.000 1.073 111 V CA 0.045 62.482 62.300 0.229 0.000 0.921 111 V CB 1.403 33.290 31.823 0.106 0.000 1.009 111 V HN 0.912 nan 8.190 nan 0.000 0.426 112 A N 4.452 127.302 122.820 0.050 0.000 2.612 112 A HA 0.884 5.240 4.320 0.060 0.000 0.293 112 A C -1.135 176.409 177.584 -0.067 0.000 1.075 112 A CA 0.002 51.997 52.037 -0.071 0.000 0.680 112 A CB 1.884 20.663 19.000 -0.368 0.000 1.279 112 A HN 1.975 nan 8.150 nan 0.000 0.411 113 V N -1.262 118.601 119.914 -0.085 0.000 2.864 113 V HA 0.934 5.090 4.120 0.060 0.000 0.314 113 V C -0.752 175.295 176.094 -0.078 0.000 1.073 113 V CA -0.798 61.466 62.300 -0.060 0.000 0.956 113 V CB 1.569 33.373 31.823 -0.033 0.000 1.023 113 V HN 1.000 nan 8.190 nan 0.000 0.435 114 V N 4.703 124.590 119.914 -0.045 0.000 2.407 114 V HA 0.533 4.689 4.120 0.060 0.000 0.291 114 V C -0.452 175.640 176.094 -0.004 0.000 1.018 114 V CA -0.394 61.892 62.300 -0.023 0.000 0.842 114 V CB 1.360 33.181 31.823 -0.004 0.000 0.996 114 V HN 0.758 nan 8.190 nan 0.000 0.426 115 I N 4.796 125.369 120.570 0.005 0.000 2.354 115 I HA 0.551 4.757 4.170 0.060 0.000 0.292 115 I C 0.150 176.285 176.117 0.031 0.000 0.989 115 I CA -0.325 60.981 61.300 0.009 0.000 1.188 115 I CB 1.551 39.552 38.000 0.002 0.000 1.342 115 I HN 0.660 nan 8.210 nan 0.000 0.457 116 R N 6.495 127.008 120.500 0.022 0.000 2.664 116 R HA 0.691 5.067 4.340 0.060 0.000 0.286 116 R C -0.968 175.338 176.300 0.010 0.000 0.967 116 R CA -0.654 55.462 56.100 0.026 0.000 0.933 116 R CB 1.783 32.083 30.300 -0.001 0.000 1.146 116 R HN 0.595 nan 8.270 nan 0.000 0.468 117 R N 1.241 121.750 120.500 0.015 0.000 2.668 117 R HA 0.403 4.779 4.340 0.060 0.000 0.272 117 R C -1.289 175.008 176.300 -0.005 0.000 1.019 117 R CA -0.753 55.349 56.100 0.004 0.000 0.894 117 R CB 2.316 32.625 30.300 0.016 0.000 1.228 117 R HN 0.978 nan 8.270 nan 0.000 0.460 118 S N 0.900 116.587 115.700 -0.022 0.000 2.752 118 S HA 0.659 5.165 4.470 0.060 0.000 0.284 118 S C -0.528 174.053 174.600 -0.031 0.000 1.189 118 S CA -1.221 56.960 58.200 -0.032 0.000 0.835 118 S CB 2.146 65.302 63.200 -0.073 0.000 1.192 118 S HN 0.519 nan 8.310 nan 0.000 0.506 119 R N 0.000 120.475 120.500 -0.042 0.000 2.786 119 R HA 0.000 4.376 4.340 0.060 0.000 0.208 119 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 119 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535