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 1ibf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVGF IPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPWTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 2 D N 0.461 120.847 120.400 -0.025 0.000 2.602 2 D HA 0.549 5.189 4.640 -0.000 0.000 0.245 2 D C -1.529 174.756 176.300 -0.025 0.000 1.325 2 D CA -0.179 53.803 54.000 -0.031 0.000 0.952 2 D CB 1.059 41.845 40.800 -0.025 0.000 1.317 2 D HN -0.174 nan 8.370 nan 0.000 0.577 3 L N 2.505 123.709 121.223 -0.031 0.000 2.356 3 L HA 0.495 4.835 4.340 -0.000 0.000 0.277 3 L C 0.265 177.128 176.870 -0.012 0.000 0.996 3 L CA -0.583 54.246 54.840 -0.019 0.000 0.822 3 L CB 2.024 44.073 42.059 -0.016 0.000 1.256 3 L HN 0.284 nan 8.230 nan 0.000 0.413 4 T N 2.285 116.838 114.554 -0.002 0.000 2.884 4 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 4 T C -0.063 174.648 174.700 0.019 0.000 0.998 4 T CA -0.283 61.823 62.100 0.010 0.000 1.124 4 T CB 0.829 69.703 68.868 0.010 0.000 0.931 4 T HN 0.246 nan 8.240 nan 0.000 0.531 5 V N 5.313 125.249 119.914 0.037 0.000 2.378 5 V HA 0.300 4.420 4.120 -0.000 0.000 0.288 5 V C 0.150 176.272 176.094 0.045 0.000 1.016 5 V CA -1.140 61.188 62.300 0.046 0.000 0.840 5 V CB 1.256 33.125 31.823 0.077 0.000 0.994 5 V HN 0.686 nan 8.190 nan 0.000 0.431 6 K N 5.289 125.706 120.400 0.028 0.000 2.368 6 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 6 K C -0.421 176.193 176.600 0.022 0.000 1.035 6 K CA -0.173 56.126 56.287 0.020 0.000 0.973 6 K CB 0.812 33.318 32.500 0.009 0.000 0.957 6 K HN 0.428 nan 8.250 nan 0.000 0.474 7 M N 1.678 121.288 119.600 0.017 0.000 2.436 7 M HA 0.315 4.795 4.480 -0.000 0.000 0.331 7 M C -0.181 176.114 176.300 -0.010 0.000 1.135 7 M CA -0.503 54.803 55.300 0.011 0.000 0.987 7 M CB 1.717 34.327 32.600 0.017 0.000 1.687 7 M HN 0.383 nan 8.290 nan 0.000 0.445 8 T N 0.852 115.395 114.554 -0.019 0.000 2.841 8 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 8 T C -0.621 174.053 174.700 -0.043 0.000 1.000 8 T CA -0.678 61.405 62.100 -0.028 0.000 0.977 8 T CB 1.844 70.697 68.868 -0.025 0.000 0.979 8 T HN 0.505 nan 8.240 nan 0.000 0.446 9 D N 2.445 122.818 120.400 -0.046 0.000 2.371 9 D HA 0.102 4.742 4.640 -0.000 0.000 0.256 9 D C 1.063 177.332 176.300 -0.051 0.000 1.193 9 D CA -0.126 53.840 54.000 -0.056 0.000 0.881 9 D CB 0.903 41.672 40.800 -0.052 0.000 1.143 9 D HN 0.446 nan 8.370 nan 0.000 0.473 10 L N 3.158 124.345 121.223 -0.060 0.000 2.141 10 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 10 L C 2.391 179.235 176.870 -0.044 0.000 1.094 10 L CA 0.772 55.579 54.840 -0.056 0.000 0.763 10 L CB -0.283 41.733 42.059 -0.071 0.000 0.908 10 L HN 0.455 nan 8.230 nan 0.000 0.437 11 Q N 0.353 120.127 119.800 -0.043 0.000 2.083 11 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 11 Q C 2.114 178.097 176.000 -0.028 0.000 0.969 11 Q CA 2.344 58.127 55.803 -0.033 0.000 0.838 11 Q CB -0.128 28.592 28.738 -0.031 0.000 0.900 11 Q HN 0.483 nan 8.270 nan 0.000 0.436 12 T N -4.589 109.947 114.554 -0.030 0.000 3.037 12 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 12 T C 1.440 176.126 174.700 -0.024 0.000 1.079 12 T CA 0.561 62.646 62.100 -0.025 0.000 1.067 12 T CB 0.097 68.949 68.868 -0.026 0.000 0.948 12 T HN 0.559 nan 8.240 nan 0.000 0.496 13 G N 1.692 110.475 108.800 -0.027 0.000 2.189 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 13 G C -0.056 174.830 174.900 -0.023 0.000 0.975 13 G CA 0.406 45.491 45.100 -0.024 0.000 0.644 13 G HN 0.687 nan 8.290 nan 0.000 0.537 14 K N 0.977 121.362 120.400 -0.025 0.000 2.172 14 K HA 0.470 4.790 4.320 -0.000 0.000 0.276 14 K C -2.553 174.032 176.600 -0.025 0.000 1.013 14 K CA -2.032 54.242 56.287 -0.023 0.000 0.913 14 K CB 1.381 33.868 32.500 -0.022 0.000 1.055 14 K HN -0.012 nan 8.250 nan 0.000 0.461 15 P HA -0.084 nan 4.420 nan 0.000 0.268 15 P C 0.248 177.533 177.300 -0.025 0.000 1.205 15 P CA -0.139 62.949 63.100 -0.020 0.000 0.771 15 P CB 0.569 32.261 31.700 -0.014 0.000 0.858 16 V N -0.029 119.868 119.914 -0.028 0.000 3.380 16 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 16 V C 0.620 176.696 176.094 -0.030 0.000 1.434 16 V CA 0.529 62.807 62.300 -0.036 0.000 1.075 16 V CB -0.367 31.423 31.823 -0.055 0.000 0.954 16 V HN 0.800 nan 8.190 nan 0.000 0.444 17 G N 0.758 109.547 108.800 -0.017 0.000 2.280 17 G HA2 0.353 4.313 3.960 -0.000 0.000 0.277 17 G HA3 0.353 4.313 3.960 -0.000 0.000 0.277 17 G C -0.326 174.576 174.900 0.004 0.000 1.288 17 G CA 0.344 45.439 45.100 -0.008 0.000 1.075 17 G HN 1.369 nan 8.290 nan 0.000 0.480 18 T N -2.200 112.363 114.554 0.015 0.000 2.865 18 T HA 0.796 5.146 4.350 -0.000 0.000 0.294 18 T C -0.779 173.953 174.700 0.053 0.000 1.119 18 T CA -0.700 61.419 62.100 0.032 0.000 1.007 18 T CB 2.125 71.009 68.868 0.026 0.000 1.225 18 T HN 1.156 nan 8.240 nan 0.000 0.515 19 I N 0.883 121.502 120.570 0.081 0.000 2.512 19 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 19 I C -0.447 175.732 176.117 0.103 0.000 1.069 19 I CA -0.721 60.656 61.300 0.128 0.000 1.056 19 I CB 2.234 40.374 38.000 0.234 0.000 1.229 19 I HN 0.806 nan 8.210 nan 0.000 0.429 20 E N 6.283 126.530 120.200 0.079 0.000 2.200 20 E HA 0.475 4.825 4.350 -0.000 0.000 0.283 20 E C -1.545 175.039 176.600 -0.027 0.000 1.015 20 E CA -0.697 55.719 56.400 0.027 0.000 0.819 20 E CB 1.148 30.861 29.700 0.022 0.000 1.081 20 E HN 0.353 nan 8.360 nan 0.000 0.397 21 L N 3.411 124.573 121.223 -0.102 0.000 2.282 21 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 21 L C -0.664 176.097 176.870 -0.182 0.000 1.033 21 L CA -0.075 54.602 54.840 -0.272 0.000 0.807 21 L CB 1.849 43.713 42.059 -0.325 0.000 1.209 21 L HN 0.429 nan 8.230 nan 0.000 0.423 22 S N 1.729 117.316 115.700 -0.188 0.000 2.538 22 S HA 0.528 4.998 4.470 -0.000 0.000 0.288 22 S C -0.842 173.705 174.600 -0.088 0.000 1.108 22 S CA -0.683 57.458 58.200 -0.098 0.000 0.971 22 S CB 1.889 65.062 63.200 -0.045 0.000 1.041 22 S HN 0.482 nan 8.310 nan 0.000 0.483 23 Q N 2.656 122.421 119.800 -0.057 0.000 2.261 23 Q HA 0.529 4.869 4.340 -0.000 0.000 0.252 23 Q C -0.451 175.540 176.000 -0.015 0.000 0.915 23 Q CA -0.042 55.740 55.803 -0.034 0.000 0.915 23 Q CB 0.462 29.182 28.738 -0.030 0.000 1.204 23 Q HN 0.782 nan 8.270 nan 0.000 0.421 24 N N 0.032 118.732 118.700 0.000 0.000 2.697 24 N HA 0.260 5.000 4.740 -0.000 0.000 0.272 24 N C -0.876 174.593 175.510 -0.069 0.000 1.381 24 N CA -0.865 52.183 53.050 -0.004 0.000 0.797 24 N CB 0.576 39.105 38.487 0.070 0.000 1.523 24 N HN 0.552 nan 8.380 nan 0.000 0.518 25 K N -1.007 119.267 120.400 -0.210 0.000 2.616 25 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 25 K C -0.299 175.943 176.600 -0.595 0.000 1.031 25 K CA 0.971 57.012 56.287 -0.410 0.000 1.004 25 K CB -0.484 31.688 32.500 -0.546 0.000 0.810 25 K HN 0.644 nan 8.250 nan 0.000 0.497 26 Y N -0.424 119.897 120.300 0.036 0.000 2.499 26 Y HA 0.294 4.844 4.550 -0.000 0.000 0.253 26 Y C 1.033 176.973 175.900 0.066 0.000 1.105 26 Y CA -0.295 57.833 58.100 0.047 0.000 1.240 26 Y CB 1.987 40.474 38.460 0.045 0.000 1.289 26 Y HN 0.317 nan 8.280 nan 0.000 0.534 27 G N -0.138 108.757 108.800 0.159 0.000 2.334 27 G HA2 0.177 4.137 3.960 -0.000 0.000 0.249 27 G HA3 0.177 4.137 3.960 -0.000 0.000 0.249 27 G C -1.973 172.994 174.900 0.111 0.000 1.327 27 G CA -0.843 44.345 45.100 0.146 0.000 0.979 27 G HN -0.214 nan 8.290 nan 0.000 0.471 28 V N 1.368 121.360 119.914 0.131 0.000 2.370 28 V HA 0.678 4.798 4.120 -0.000 0.000 0.283 28 V C 1.045 177.163 176.094 0.040 0.000 1.023 28 V CA 0.257 62.565 62.300 0.013 0.000 0.857 28 V CB 1.018 32.802 31.823 -0.064 0.000 0.985 28 V HN 1.378 nan 8.190 nan 0.000 0.443 29 G N 3.644 112.414 108.800 -0.050 0.000 2.356 29 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 29 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 29 G C -1.116 173.723 174.900 -0.100 0.000 1.145 29 G CA -0.201 44.933 45.100 0.057 0.000 0.850 29 G HN 0.443 nan 8.290 nan 0.000 0.487 30 F N 1.799 121.839 119.950 0.151 0.000 2.403 30 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 30 F C 0.296 176.190 175.800 0.156 0.000 1.119 30 F CA -0.728 57.384 58.000 0.186 0.000 1.007 30 F CB 1.868 41.062 39.000 0.324 0.000 1.194 30 F HN 0.170 nan 8.300 nan 0.000 0.443 31 I N 6.409 127.114 120.570 0.226 0.000 2.359 31 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 31 I C -2.375 173.821 176.117 0.131 0.000 1.018 31 I CA -2.022 59.369 61.300 0.153 0.000 1.173 31 I CB 1.477 39.532 38.000 0.093 0.000 1.326 31 I HN 0.255 nan 8.210 nan 0.000 0.462 32 P HA 0.284 nan 4.420 nan 0.000 0.282 32 P C -0.654 176.667 177.300 0.036 0.000 1.249 32 P CA -0.371 62.764 63.100 0.058 0.000 0.806 32 P CB 1.887 33.581 31.700 -0.010 0.000 0.984 33 E N 1.558 121.772 120.200 0.023 0.000 3.626 33 E HA 0.371 4.721 4.350 -0.000 0.000 0.245 33 E C -0.975 175.623 176.600 -0.003 0.000 1.236 33 E CA -0.093 56.315 56.400 0.013 0.000 1.072 33 E CB -0.471 29.241 29.700 0.020 0.000 1.309 33 E HN 0.364 nan 8.360 nan 0.000 0.400 34 L N 0.083 121.293 121.223 -0.023 0.000 2.304 34 L HA 1.009 5.349 4.340 -0.000 0.000 0.268 34 L C 0.103 176.943 176.870 -0.050 0.000 1.010 34 L CA -1.270 53.545 54.840 -0.042 0.000 0.813 34 L CB 1.782 43.799 42.059 -0.071 0.000 1.315 34 L HN 0.274 nan 8.230 nan 0.000 0.445 35 A N -0.655 122.131 122.820 -0.056 0.000 2.567 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.289 35 A C -1.249 176.295 177.584 -0.066 0.000 1.177 35 A CA -0.419 51.584 52.037 -0.055 0.000 0.694 35 A CB 1.238 20.217 19.000 -0.036 0.000 1.292 35 A HN 0.800 nan 8.150 nan 0.000 0.425 36 D N -0.810 119.554 120.400 -0.059 0.000 2.723 36 D HA -0.132 4.508 4.640 -0.000 0.000 0.236 36 D C -0.552 175.700 176.300 -0.081 0.000 1.138 36 D CA 1.348 55.312 54.000 -0.059 0.000 0.676 36 D CB -1.459 39.311 40.800 -0.050 0.000 1.069 36 D HN 0.465 nan 8.370 nan 0.000 0.430 37 L N -0.005 121.158 121.223 -0.100 0.000 2.333 37 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 37 L C 1.121 177.948 176.870 -0.071 0.000 1.010 37 L CA -0.908 53.847 54.840 -0.141 0.000 0.818 37 L CB 1.881 43.796 42.059 -0.241 0.000 1.306 37 L HN -0.017 nan 8.230 nan 0.000 0.430 38 T N -0.490 114.059 114.554 -0.009 0.000 2.834 38 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 38 T C -2.460 172.315 174.700 0.124 0.000 0.966 38 T CA -1.411 60.730 62.100 0.069 0.000 1.141 38 T CB 0.580 69.511 68.868 0.106 0.000 0.905 38 T HN 0.205 nan 8.240 nan 0.000 0.535 39 P HA 0.423 nan 4.420 nan 0.000 0.266 39 P C 0.812 178.044 177.300 -0.115 0.000 1.193 39 P CA 1.028 64.072 63.100 -0.094 0.000 0.770 39 P CB 0.148 31.804 31.700 -0.073 0.000 0.836 40 G N 1.266 109.933 108.800 -0.222 0.000 2.373 40 G HA2 0.028 3.988 3.960 -0.000 0.000 0.634 40 G HA3 0.028 3.988 3.960 -0.000 0.000 0.634 40 G C -1.307 173.454 174.900 -0.232 0.000 1.267 40 G CA -0.946 44.051 45.100 -0.173 0.000 1.008 40 G HN 0.351 nan 8.290 nan 0.000 0.497 41 M N 1.470 120.965 119.600 -0.174 0.000 2.233 41 M HA 0.457 4.937 4.480 -0.000 0.000 0.355 41 M C -0.165 175.931 176.300 -0.341 0.000 1.191 41 M CA -0.211 55.022 55.300 -0.111 0.000 1.101 41 M CB 0.950 33.565 32.600 0.024 0.000 1.592 41 M HN 0.617 nan 8.290 nan 0.000 0.461 42 H N 0.321 119.379 119.070 -0.020 0.000 2.572 42 H HA 0.405 4.961 4.556 -0.000 0.000 0.359 42 H C 0.258 175.579 175.328 -0.011 0.000 1.134 42 H CA -0.645 55.392 56.048 -0.018 0.000 1.187 42 H CB 1.680 31.409 29.762 -0.056 0.000 1.597 42 H HN 0.863 nan 8.280 nan 0.000 0.524 43 G N 1.513 110.389 108.800 0.125 0.000 2.340 43 G HA2 0.178 4.138 3.960 -0.000 0.000 0.245 43 G HA3 0.178 4.138 3.960 -0.000 0.000 0.245 43 G C -1.005 173.810 174.900 -0.141 0.000 1.294 43 G CA 0.147 45.216 45.100 -0.052 0.000 0.896 43 G HN 0.329 nan 8.290 nan 0.000 0.522 44 F N 3.168 122.697 119.950 -0.702 0.000 2.659 44 F HA 0.501 5.028 4.527 0.000 0.000 0.342 44 F C -0.472 174.915 175.800 -0.689 0.000 1.168 44 F CA -1.288 56.394 58.000 -0.529 0.000 1.003 44 F CB 1.092 39.946 39.000 -0.243 0.000 1.267 44 F HN 0.656 nan 8.300 nan 0.000 0.463 45 H N 4.754 123.714 119.070 -0.185 0.000 2.980 45 H HA 0.606 5.162 4.556 0.000 0.000 0.367 45 H C -0.961 174.213 175.328 -0.257 0.000 1.206 45 H CA -1.200 54.642 56.048 -0.342 0.000 1.126 45 H CB 1.813 31.253 29.762 -0.537 0.000 1.838 45 H HN 0.206 nan 8.280 nan 0.000 0.552 46 I N 2.052 122.547 120.570 -0.124 0.000 2.396 46 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 46 I C 0.447 176.572 176.117 0.012 0.000 0.999 46 I CA 0.069 61.336 61.300 -0.056 0.000 1.310 46 I CB 0.521 38.461 38.000 -0.100 0.000 1.404 46 I HN 0.618 nan 8.210 nan 0.000 0.496 47 H N 3.136 122.204 119.070 -0.003 0.000 2.651 47 H HA 0.144 4.700 4.556 -0.000 0.000 0.353 47 H C 0.376 175.754 175.328 0.084 0.000 1.178 47 H CA -0.548 55.539 56.048 0.064 0.000 1.224 47 H CB 2.200 32.015 29.762 0.089 0.000 1.702 47 H HN 0.421 nan 8.280 nan 0.000 0.550 48 Q N 1.252 121.174 119.800 0.203 0.000 1.975 48 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 48 Q C -0.209 175.971 176.000 0.301 0.000 0.990 48 Q CA 1.559 57.505 55.803 0.238 0.000 0.845 48 Q CB -0.229 28.604 28.738 0.158 0.000 0.913 48 Q HN 0.530 nan 8.270 nan 0.000 0.420 49 N N -0.218 118.603 118.700 0.201 0.000 2.530 49 N HA 0.263 5.003 4.740 -0.000 0.000 0.277 49 N C -0.148 175.410 175.510 0.080 0.000 1.168 49 N CA 0.616 53.738 53.050 0.120 0.000 0.979 49 N CB 0.908 39.444 38.487 0.083 0.000 1.141 49 N HN 0.323 nan 8.380 nan 0.000 0.459 50 G N -0.285 108.519 108.800 0.006 0.000 3.401 50 G HA2 0.228 4.188 3.960 -0.000 0.000 0.251 50 G HA3 0.228 4.188 3.960 -0.000 0.000 0.251 50 G C 0.019 174.914 174.900 -0.009 0.000 0.960 50 G CA -0.003 45.082 45.100 -0.025 0.000 1.900 50 G HN 0.438 nan 8.290 nan 0.000 0.645 51 S N -1.156 114.548 115.700 0.008 0.000 2.550 51 S HA 0.348 4.818 4.470 -0.000 0.000 0.270 51 S C -0.034 174.561 174.600 -0.010 0.000 1.145 51 S CA -0.536 57.662 58.200 -0.002 0.000 0.852 51 S CB 1.096 64.296 63.200 -0.001 0.000 1.119 51 S HN 0.128 nan 8.310 nan 0.000 0.465 52 c N 2.889 121.477 118.600 -0.020 0.000 3.243 52 c HA 0.683 5.253 4.570 -0.000 0.000 0.286 52 c C 1.384 175.451 174.090 -0.037 0.000 1.373 52 c CA 0.190 56.496 56.329 -0.038 0.000 1.749 52 c CB -1.297 41.191 42.510 -0.036 0.000 2.313 52 c HN 0.903 nan 8.230 nan 0.000 0.644 53 A N 1.253 124.058 122.820 -0.025 0.000 2.366 53 A HA 0.513 4.833 4.320 -0.000 0.000 0.250 53 A C 0.678 178.248 177.584 -0.024 0.000 1.099 53 A CA 0.427 52.451 52.037 -0.021 0.000 0.794 53 A CB 0.173 19.165 19.000 -0.013 0.000 1.056 53 A HN 0.454 nan 8.150 nan 0.000 0.499 54 S N -0.659 115.029 115.700 -0.021 0.000 2.655 54 S HA 0.590 5.060 4.470 -0.000 0.000 0.265 54 S C 0.628 175.222 174.600 -0.011 0.000 1.240 54 S CA -0.010 58.178 58.200 -0.020 0.000 0.986 54 S CB 0.855 64.044 63.200 -0.018 0.000 0.985 54 S HN 1.271 nan 8.310 nan 0.000 0.562 55 S N -0.245 115.451 115.700 -0.007 0.000 2.851 55 S HA 0.665 5.135 4.470 -0.000 0.000 0.313 55 S C -1.503 173.097 174.600 -0.000 0.000 1.163 55 S CA -0.827 57.372 58.200 -0.000 0.000 0.850 55 S CB 1.683 64.886 63.200 0.006 0.000 1.245 55 S HN 0.632 nan 8.310 nan 0.000 0.558 56 E N 0.482 120.684 120.200 0.003 0.000 2.246 56 E HA 0.418 4.767 4.350 -0.000 0.000 0.266 56 E C -1.802 174.800 176.600 0.004 0.000 0.880 56 E CA -0.456 55.945 56.400 0.002 0.000 0.762 56 E CB 1.731 31.433 29.700 0.002 0.000 1.180 56 E HN 0.628 nan 8.360 nan 0.000 0.416 57 K N 3.615 124.018 120.400 0.004 0.000 2.559 57 K HA 0.203 4.522 4.320 -0.000 0.000 0.249 57 K C -0.962 175.640 176.600 0.003 0.000 0.958 57 K CA -0.578 55.712 56.287 0.005 0.000 0.901 57 K CB 0.968 33.472 32.500 0.006 0.000 1.124 57 K HN 0.495 nan 8.250 nan 0.000 0.437 58 D N 2.436 122.837 120.400 0.003 0.000 2.702 58 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 58 D C 0.767 177.068 176.300 0.001 0.000 1.164 58 D CA 1.808 55.809 54.000 0.002 0.000 0.638 58 D CB -0.565 40.236 40.800 0.002 0.000 1.041 58 D HN 1.140 nan 8.370 nan 0.000 0.422 59 G N -0.580 108.220 108.800 0.001 0.000 2.195 59 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 59 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 59 G C 0.264 175.164 174.900 0.000 0.000 0.984 59 G CA 0.589 45.689 45.100 0.001 0.000 0.633 59 G HN 0.453 nan 8.290 nan 0.000 0.525 60 K N 0.210 120.610 120.400 0.000 0.000 2.203 60 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 60 K C 0.162 176.762 176.600 -0.001 0.000 0.944 60 K CA -0.912 55.375 56.287 -0.000 0.000 0.829 60 K CB 2.860 35.361 32.500 0.001 0.000 1.125 60 K HN 0.028 nan 8.250 nan 0.000 0.430 61 V N 2.489 122.401 119.914 -0.003 0.000 2.614 61 V HA 0.097 4.217 4.120 -0.000 0.000 0.291 61 V C -0.128 175.963 176.094 -0.006 0.000 1.049 61 V CA -0.540 61.757 62.300 -0.005 0.000 1.038 61 V CB 1.184 33.003 31.823 -0.007 0.000 0.980 61 V HN 0.427 nan 8.190 nan 0.000 0.481 62 V N 6.514 126.424 119.914 -0.007 0.000 2.304 62 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 62 V C 0.075 176.157 176.094 -0.021 0.000 1.018 62 V CA -0.501 61.794 62.300 -0.009 0.000 0.814 62 V CB 1.094 32.917 31.823 -0.001 0.000 1.021 62 V HN 0.651 nan 8.190 nan 0.000 0.440 63 L N 4.385 125.591 121.223 -0.029 0.000 2.540 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 63 L C 1.564 178.394 176.870 -0.066 0.000 1.212 63 L CA 1.185 55.999 54.840 -0.044 0.000 0.893 63 L CB 0.062 42.092 42.059 -0.048 0.000 1.138 63 L HN 0.936 nan 8.230 nan 0.000 0.491 64 G N 2.564 111.323 108.800 -0.068 0.000 2.166 64 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 64 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 64 G C 0.957 175.806 174.900 -0.086 0.000 0.986 64 G CA 0.447 45.490 45.100 -0.094 0.000 0.683 64 G HN 0.972 nan 8.290 nan 0.000 0.527 65 G N 0.264 109.037 108.800 -0.045 0.000 2.443 65 G HA2 0.229 4.189 3.960 -0.000 0.000 0.219 65 G HA3 0.229 4.189 3.960 -0.000 0.000 0.219 65 G C 1.888 176.791 174.900 0.004 0.000 1.131 65 G CA 1.980 47.072 45.100 -0.014 0.000 0.775 65 G HN 1.556 nan 8.290 nan 0.000 0.547 66 A N 1.023 123.841 122.820 -0.004 0.000 2.125 66 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 66 A C 2.657 180.257 177.584 0.027 0.000 1.156 66 A CA 1.840 53.883 52.037 0.010 0.000 0.671 66 A CB -0.457 18.544 19.000 0.002 0.000 0.794 66 A HN 0.705 nan 8.150 nan 0.000 0.459 67 A N -1.227 121.602 122.820 0.015 0.000 2.121 67 A HA 0.385 4.705 4.320 -0.000 0.000 0.218 67 A C 1.779 179.460 177.584 0.160 0.000 1.154 67 A CA 1.588 53.658 52.037 0.054 0.000 0.679 67 A CB -1.113 17.857 19.000 -0.049 0.000 0.795 67 A HN 2.118 nan 8.150 nan 0.000 0.458 68 G N -2.283 106.606 108.800 0.149 0.000 2.642 68 G HA2 0.219 4.179 3.960 -0.000 0.000 0.231 68 G HA3 0.219 4.179 3.960 -0.000 0.000 0.231 68 G C 0.536 175.616 174.900 0.300 0.000 1.338 68 G CA -0.256 44.946 45.100 0.170 0.000 0.883 68 G HN 1.420 nan 8.290 nan 0.000 0.570 69 G N -1.827 107.054 108.800 0.135 0.000 2.535 69 G HA2 0.564 4.524 3.960 -0.000 0.000 0.282 69 G HA3 0.564 4.524 3.960 -0.000 0.000 0.282 69 G C 0.133 174.895 174.900 -0.230 0.000 1.350 69 G CA 0.019 45.113 45.100 -0.010 0.000 1.039 69 G HN 0.898 nan 8.290 nan 0.000 0.509 70 H N -1.113 117.550 119.070 -0.678 0.000 2.815 70 H HA -0.005 4.551 4.556 0.000 0.000 0.350 70 H C -0.395 174.659 175.328 -0.457 0.000 1.080 70 H CA -0.512 55.068 56.048 -0.780 0.000 1.433 70 H CB 0.711 29.974 29.762 -0.833 0.000 1.432 70 H HN 0.377 nan 8.280 nan 0.000 0.592 71 Y N 2.815 122.937 120.300 -0.298 0.000 2.729 71 Y HA -0.083 4.467 4.550 -0.000 0.000 0.331 71 Y C -0.118 175.667 175.900 -0.193 0.000 1.208 71 Y CA -0.166 57.784 58.100 -0.249 0.000 1.521 71 Y CB 0.071 38.358 38.460 -0.289 0.000 1.233 71 Y HN 0.612 nan 8.280 nan 0.000 0.539 72 D N 8.515 128.645 120.400 -0.451 0.000 2.846 72 D HA 0.234 4.874 4.640 -0.000 0.000 0.279 72 D C -2.184 173.765 176.300 -0.586 0.000 1.222 72 D CA -1.399 52.344 54.000 -0.427 0.000 0.769 72 D CB 0.691 41.389 40.800 -0.170 0.000 1.299 72 D HN 0.352 nan 8.370 nan 0.000 0.537 73 P HA -0.076 nan 4.420 nan 0.000 0.228 73 P C 0.480 177.561 177.300 -0.365 0.000 1.151 73 P CA 0.743 63.529 63.100 -0.524 0.000 0.770 73 P CB 0.576 32.010 31.700 -0.443 0.000 0.786 74 E N -1.377 118.648 120.200 -0.291 0.000 2.481 74 E HA 0.008 4.357 4.350 -0.000 0.000 0.198 74 E C 0.168 176.799 176.600 0.052 0.000 1.027 74 E CA -0.264 56.099 56.400 -0.060 0.000 0.900 74 E CB -0.707 28.957 29.700 -0.059 0.000 0.993 74 E HN 0.462 nan 8.360 nan 0.000 0.482 75 H N 0.591 119.632 119.070 -0.049 0.000 2.604 75 H HA -0.140 4.417 4.556 0.001 0.000 0.321 75 H C 1.234 176.556 175.328 -0.011 0.000 1.132 75 H CA 1.097 57.134 56.048 -0.018 0.000 1.129 75 H CB -2.132 27.621 29.762 -0.014 0.000 1.526 75 H HN 0.299 nan 8.280 nan 0.000 0.415 76 T N -2.864 111.716 114.554 0.043 0.000 2.985 76 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 76 T C 1.190 175.890 174.700 0.001 0.000 1.076 76 T CA 0.659 62.761 62.100 0.004 0.000 1.135 76 T CB 0.219 69.051 68.868 -0.060 0.000 0.890 76 T HN 0.569 nan 8.240 nan 0.000 0.480 77 N N 1.453 120.188 118.700 0.059 0.000 2.725 77 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 77 N C -0.732 174.753 175.510 -0.041 0.000 1.103 77 N CA 1.029 54.127 53.050 0.079 0.000 0.707 77 N CB -1.098 37.419 38.487 0.051 0.000 1.043 77 N HN 0.670 nan 8.380 nan 0.000 0.553 78 K N -0.348 119.883 120.400 -0.282 0.000 2.477 78 K HA 0.396 4.715 4.320 -0.000 0.000 0.255 78 K C -0.881 175.215 176.600 -0.840 0.000 0.952 78 K CA -0.692 55.371 56.287 -0.373 0.000 0.826 78 K CB 2.051 34.418 32.500 -0.221 0.000 1.331 78 K HN 0.151 nan 8.250 nan 0.000 0.437 79 H N -0.167 118.551 119.070 -0.588 0.000 2.466 79 H HA 0.603 5.159 4.556 -0.000 0.000 0.338 79 H C -0.444 174.702 175.328 -0.303 0.000 1.091 79 H CA 0.015 55.773 56.048 -0.483 0.000 1.207 79 H CB 1.407 31.025 29.762 -0.241 0.000 1.466 79 H HN 0.743 nan 8.280 nan 0.000 0.493 80 G N 3.092 111.429 108.800 -0.773 0.000 2.896 80 G HA2 0.251 4.211 3.960 -0.000 0.000 0.247 80 G HA3 0.251 4.211 3.960 -0.000 0.000 0.247 80 G C -1.260 173.214 174.900 -0.710 0.000 1.187 80 G CA -0.796 43.940 45.100 -0.606 0.000 0.837 80 G HN 0.424 nan 8.290 nan 0.000 0.559 81 F N 0.400 120.017 119.950 -0.555 0.000 2.368 81 F HA 0.444 4.971 4.527 -0.000 0.000 0.315 81 F C -1.368 173.881 175.800 -0.919 0.000 1.145 81 F CA -1.765 55.595 58.000 -1.067 0.000 1.095 81 F CB 1.557 39.616 39.000 -1.567 0.000 1.286 81 F HN 0.094 nan 8.300 nan 0.000 0.530 82 P HA -0.040 nan 4.420 nan 0.000 0.241 82 P C -0.246 176.992 177.300 -0.103 0.000 1.191 82 P CA 0.862 63.751 63.100 -0.351 0.000 0.771 82 P CB -0.078 31.522 31.700 -0.166 0.000 0.929 83 W N -0.750 120.574 121.300 0.040 0.000 2.771 83 W HA 0.413 5.073 4.660 0.000 0.000 0.412 83 W C -0.674 175.848 176.519 0.005 0.000 0.965 83 W CA -0.563 56.789 57.345 0.011 0.000 2.045 83 W CB -1.229 28.216 29.460 -0.027 0.000 1.176 83 W HN -0.266 nan 8.180 nan 0.000 0.634 84 T N -2.641 111.893 114.554 -0.033 0.000 2.861 84 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 84 T C 0.221 174.909 174.700 -0.020 0.000 1.003 84 T CA -0.533 61.572 62.100 0.008 0.000 0.977 84 T CB 2.553 71.426 68.868 0.009 0.000 0.996 84 T HN -0.080 nan 8.240 nan 0.000 0.448 85 D N 0.851 121.251 120.400 -0.001 0.000 2.271 85 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 85 D C 0.671 176.946 176.300 -0.041 0.000 0.967 85 D CA 0.661 54.651 54.000 -0.016 0.000 0.867 85 D CB 0.086 40.888 40.800 0.003 0.000 0.960 85 D HN 0.686 nan 8.370 nan 0.000 0.509 86 D N 1.180 121.555 120.400 -0.042 0.000 3.038 86 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 86 D C -0.444 175.793 176.300 -0.106 0.000 1.245 86 D CA -0.208 53.758 54.000 -0.056 0.000 0.871 86 D CB -0.572 40.206 40.800 -0.037 0.000 1.089 86 D HN 0.194 nan 8.370 nan 0.000 0.464 87 N N -1.595 117.021 118.700 -0.140 0.000 2.927 87 N HA 0.057 4.797 4.740 -0.000 0.000 0.248 87 N C -0.833 174.563 175.510 -0.190 0.000 1.443 87 N CA -0.720 52.179 53.050 -0.251 0.000 0.870 87 N CB 0.341 38.642 38.487 -0.310 0.000 1.444 87 N HN 0.050 nan 8.380 nan 0.000 0.519 88 H N 0.600 119.597 119.070 -0.121 0.000 3.223 88 H HA -0.074 4.481 4.556 -0.000 0.000 0.287 88 H C 1.148 176.384 175.328 -0.155 0.000 0.910 88 H CA 0.424 56.394 56.048 -0.130 0.000 1.406 88 H CB 1.103 30.850 29.762 -0.024 0.000 1.377 88 H HN 0.553 nan 8.280 nan 0.000 0.556 89 K N 3.341 123.678 120.400 -0.105 0.000 2.442 89 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 89 K C 1.927 178.525 176.600 -0.004 0.000 1.042 89 K CA 0.856 57.072 56.287 -0.119 0.000 0.958 89 K CB 0.052 32.389 32.500 -0.271 0.000 0.766 89 K HN 0.822 nan 8.250 nan 0.000 0.474 90 G N 0.324 109.143 108.800 0.032 0.000 2.985 90 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 90 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 90 G C -0.361 174.532 174.900 -0.011 0.000 1.165 90 G CA -0.262 44.898 45.100 0.099 0.000 0.776 90 G HN 0.208 nan 8.290 nan 0.000 0.541 91 D N 1.100 121.497 120.400 -0.005 0.000 2.358 91 D HA 0.290 4.930 4.640 -0.000 0.000 0.258 91 D C 0.465 176.749 176.300 -0.027 0.000 1.223 91 D CA 0.397 54.398 54.000 0.001 0.000 0.886 91 D CB 1.523 42.253 40.800 -0.117 0.000 1.120 91 D HN 0.107 nan 8.370 nan 0.000 0.482 92 L N 3.428 124.645 121.223 -0.011 0.000 2.331 92 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 92 L C -2.194 174.759 176.870 0.137 0.000 1.015 92 L CA -2.240 52.555 54.840 -0.075 0.000 0.807 92 L CB 1.239 43.029 42.059 -0.447 0.000 1.293 92 L HN 0.029 nan 8.230 nan 0.000 0.451 93 P HA 0.090 nan 4.420 nan 0.000 0.271 93 P C -0.779 176.708 177.300 0.312 0.000 1.218 93 P CA -0.235 63.045 63.100 0.300 0.000 0.780 93 P CB 0.658 32.536 31.700 0.296 0.000 0.901 94 A N 2.608 125.599 122.820 0.284 0.000 2.466 94 A HA 0.209 4.529 4.320 -0.000 0.000 0.238 94 A C -0.288 177.371 177.584 0.124 0.000 1.074 94 A CA 0.191 52.333 52.037 0.175 0.000 0.774 94 A CB -0.496 18.583 19.000 0.132 0.000 1.015 94 A HN 0.539 nan 8.150 nan 0.000 0.498 95 L N 2.011 123.242 121.223 0.015 0.000 2.282 95 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 95 L C -0.582 176.323 176.870 0.058 0.000 1.033 95 L CA -0.328 54.449 54.840 -0.104 0.000 0.807 95 L CB 0.824 42.579 42.059 -0.505 0.000 1.209 95 L HN 0.593 nan 8.230 nan 0.000 0.423 96 F N 5.763 125.697 119.950 -0.026 0.000 2.410 96 F HA 0.586 5.113 4.527 -0.000 0.000 0.348 96 F C -0.628 175.187 175.800 0.025 0.000 1.106 96 F CA -0.383 57.624 58.000 0.013 0.000 1.163 96 F CB 1.000 40.007 39.000 0.012 0.000 1.129 96 F HN 0.171 nan 8.300 nan 0.000 0.516 97 V N 6.121 125.458 119.914 -0.962 0.000 2.444 97 V HA 0.303 4.423 4.120 -0.000 0.000 0.294 97 V C -0.003 175.450 176.094 -1.068 0.000 1.022 97 V CA -0.735 61.132 62.300 -0.723 0.000 0.850 97 V CB 1.307 32.991 31.823 -0.233 0.000 0.992 97 V HN 0.939 nan 8.190 nan 0.000 0.426 98 S N 3.164 118.436 115.700 -0.713 0.000 2.598 98 S HA 0.258 4.728 4.470 -0.000 0.000 0.256 98 S C 1.650 176.160 174.600 -0.149 0.000 1.350 98 S CA 0.182 58.212 58.200 -0.284 0.000 0.984 98 S CB 0.856 64.070 63.200 0.024 0.000 0.930 98 S HN 1.019 nan 8.310 nan 0.000 0.577 99 A N 1.689 124.499 122.820 -0.016 0.000 2.019 99 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 99 A C 1.679 179.251 177.584 -0.020 0.000 1.164 99 A CA 1.547 53.579 52.037 -0.009 0.000 0.644 99 A CB -0.768 18.249 19.000 0.027 0.000 0.805 99 A HN 0.836 nan 8.150 nan 0.000 0.449 100 N N -0.477 118.213 118.700 -0.017 0.000 2.434 100 N HA 0.175 4.915 4.740 -0.000 0.000 0.196 100 N C 0.960 176.448 175.510 -0.037 0.000 1.183 100 N CA 0.986 54.025 53.050 -0.017 0.000 0.849 100 N CB -0.643 37.842 38.487 -0.003 0.000 0.992 100 N HN 0.743 nan 8.380 nan 0.000 0.460 101 G N -0.079 108.684 108.800 -0.063 0.000 2.153 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 101 G C -0.360 174.486 174.900 -0.090 0.000 0.994 101 G CA 0.453 45.507 45.100 -0.077 0.000 0.698 101 G HN 0.389 nan 8.290 nan 0.000 0.521 102 L N -0.045 121.125 121.223 -0.088 0.000 2.334 102 L HA 0.777 5.117 4.340 -0.000 0.000 0.275 102 L C 0.499 177.309 176.870 -0.099 0.000 1.036 102 L CA -0.542 54.255 54.840 -0.072 0.000 0.807 102 L CB 2.053 44.096 42.059 -0.027 0.000 1.231 102 L HN 0.267 nan 8.230 nan 0.000 0.438 103 A N 0.627 123.400 122.820 -0.079 0.000 2.310 103 A HA 0.596 4.916 4.320 -0.000 0.000 0.304 103 A C 0.282 177.863 177.584 -0.005 0.000 1.231 103 A CA -0.217 51.780 52.037 -0.067 0.000 0.799 103 A CB 0.696 19.622 19.000 -0.123 0.000 1.162 103 A HN 0.836 nan 8.150 nan 0.000 0.486 104 T N -1.429 113.158 114.554 0.055 0.000 3.130 104 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 104 T C 0.301 175.054 174.700 0.089 0.000 0.936 104 T CA -0.008 62.131 62.100 0.064 0.000 0.897 104 T CB -0.569 68.337 68.868 0.062 0.000 1.178 104 T HN 0.600 nan 8.240 nan 0.000 0.543 105 N N 3.879 122.655 118.700 0.126 0.000 2.405 105 N HA 0.181 4.921 4.740 -0.000 0.000 0.260 105 N C -2.391 173.184 175.510 0.110 0.000 1.152 105 N CA -1.227 51.895 53.050 0.121 0.000 0.948 105 N CB 1.109 39.690 38.487 0.158 0.000 1.111 105 N HN 0.222 nan 8.380 nan 0.000 0.485 106 P HA 0.064 nan 4.420 nan 0.000 0.270 106 P C -0.740 176.665 177.300 0.175 0.000 1.223 106 P CA -0.222 62.965 63.100 0.145 0.000 0.785 106 P CB 1.427 33.200 31.700 0.121 0.000 0.923 107 V N 2.187 122.256 119.914 0.258 0.000 3.049 107 V HA 0.390 4.510 4.120 -0.000 0.000 0.309 107 V C -0.441 175.881 176.094 0.379 0.000 1.148 107 V CA -0.817 61.656 62.300 0.289 0.000 0.990 107 V CB 2.468 34.468 31.823 0.295 0.000 1.039 107 V HN 0.452 nan 8.190 nan 0.000 0.430 108 L N 3.350 124.766 121.223 0.321 0.000 2.346 108 L HA 0.954 5.294 4.340 -0.000 0.000 0.276 108 L C -0.148 176.920 176.870 0.330 0.000 1.006 108 L CA -0.095 54.948 54.840 0.339 0.000 0.817 108 L CB 1.843 44.046 42.059 0.240 0.000 1.272 108 L HN 0.771 nan 8.230 nan 0.000 0.421 109 A N 6.239 129.282 122.820 0.371 0.000 2.360 109 A HA 0.634 4.954 4.320 -0.000 0.000 0.309 109 A C -2.165 175.570 177.584 0.252 0.000 1.311 109 A CA -1.171 51.040 52.037 0.289 0.000 0.805 109 A CB 0.480 19.667 19.000 0.310 0.000 1.144 109 A HN 0.657 nan 8.150 nan 0.000 0.486 110 P HA -0.108 nan 4.420 nan 0.000 0.225 110 P C 0.923 178.319 177.300 0.160 0.000 1.156 110 P CA 0.843 64.063 63.100 0.201 0.000 0.787 110 P CB 0.308 32.136 31.700 0.213 0.000 0.802 111 R N -0.983 119.604 120.500 0.145 0.000 2.297 111 R HA 0.244 4.584 4.340 -0.000 0.000 0.197 111 R C 0.954 177.321 176.300 0.111 0.000 0.943 111 R CA 0.021 56.186 56.100 0.108 0.000 1.038 111 R CB -0.094 30.252 30.300 0.076 0.000 0.957 111 R HN 0.268 nan 8.270 nan 0.000 0.484 112 L N 0.342 121.650 121.223 0.143 0.000 2.352 112 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 112 L C 0.353 177.294 176.870 0.119 0.000 1.034 112 L CA -0.700 54.232 54.840 0.154 0.000 0.806 112 L CB 1.944 44.127 42.059 0.206 0.000 1.244 112 L HN 0.005 nan 8.230 nan 0.000 0.447 113 T N -1.682 112.933 114.554 0.102 0.000 2.887 113 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 113 T C 0.742 175.468 174.700 0.045 0.000 1.021 113 T CA -0.799 61.339 62.100 0.063 0.000 1.000 113 T CB 1.697 70.600 68.868 0.058 0.000 1.034 113 T HN 0.397 nan 8.240 nan 0.000 0.467 114 L N 1.464 122.692 121.223 0.009 0.000 2.017 114 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 114 L C 2.331 179.203 176.870 0.003 0.000 1.073 114 L CA 1.954 56.784 54.840 -0.018 0.000 0.745 114 L CB -1.011 41.024 42.059 -0.039 0.000 0.894 114 L HN 0.824 nan 8.230 nan 0.000 0.432 115 K N 0.081 120.490 120.400 0.015 0.000 2.074 115 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 115 K C 1.688 178.313 176.600 0.042 0.000 1.048 115 K CA 2.007 58.307 56.287 0.022 0.000 0.926 115 K CB -0.212 32.303 32.500 0.025 0.000 0.713 115 K HN 0.610 nan 8.250 nan 0.000 0.444 116 E N 1.133 121.373 120.200 0.066 0.000 2.418 116 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 116 E C 1.628 178.286 176.600 0.097 0.000 1.026 116 E CA 0.549 57.012 56.400 0.104 0.000 0.862 116 E CB -0.180 29.615 29.700 0.159 0.000 0.799 116 E HN 0.286 nan 8.360 nan 0.000 0.518 117 L N 0.820 122.080 121.223 0.060 0.000 2.418 117 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 117 L C 1.505 178.435 176.870 0.099 0.000 1.125 117 L CA 0.118 55.002 54.840 0.073 0.000 0.835 117 L CB -0.249 41.827 42.059 0.029 0.000 0.953 117 L HN 0.047 nan 8.230 nan 0.000 0.454 118 K N 0.942 121.355 120.400 0.021 0.000 2.484 118 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 118 K C 1.046 177.535 176.600 -0.185 0.000 1.013 118 K CA 0.928 57.185 56.287 -0.051 0.000 1.029 118 K CB 0.276 32.752 32.500 -0.040 0.000 0.902 118 K HN 0.225 nan 8.250 nan 0.000 0.481 119 G N 2.786 111.477 108.800 -0.180 0.000 2.157 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 119 G C -0.193 174.477 174.900 -0.383 0.000 0.979 119 G CA 0.011 44.950 45.100 -0.269 0.000 0.650 119 G HN 0.753 nan 8.290 nan 0.000 0.529 120 H N 0.018 119.042 119.070 -0.077 0.000 2.595 120 H HA 0.772 5.328 4.556 -0.000 0.000 0.346 120 H C 0.453 175.758 175.328 -0.038 0.000 1.181 120 H CA 0.176 56.171 56.048 -0.089 0.000 1.242 120 H CB 1.816 31.448 29.762 -0.217 0.000 1.652 120 H HN 0.527 nan 8.280 nan 0.000 0.548 121 A N 1.788 124.692 122.820 0.141 0.000 2.325 121 A HA 0.570 4.890 4.320 -0.000 0.000 0.333 121 A C -0.186 177.453 177.584 0.093 0.000 1.155 121 A CA -0.637 51.453 52.037 0.088 0.000 0.814 121 A CB 0.462 19.497 19.000 0.059 0.000 1.206 121 A HN 0.574 nan 8.150 nan 0.000 0.482 122 I N 1.684 122.293 120.570 0.065 0.000 2.377 122 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 122 I C -0.312 175.835 176.117 0.049 0.000 0.987 122 I CA -0.314 61.014 61.300 0.045 0.000 1.185 122 I CB 1.777 39.831 38.000 0.091 0.000 1.341 122 I HN 0.654 nan 8.210 nan 0.000 0.455 123 M N 7.397 127.033 119.600 0.060 0.000 2.465 123 M HA 0.603 5.083 4.480 -0.000 0.000 0.316 123 M C -1.283 175.103 176.300 0.142 0.000 1.121 123 M CA -0.224 55.086 55.300 0.017 0.000 0.934 123 M CB 1.924 34.468 32.600 -0.093 0.000 1.692 123 M HN 0.352 nan 8.290 nan 0.000 0.444 124 I N 4.006 124.602 120.570 0.043 0.000 2.436 124 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 124 I C -0.413 175.680 176.117 -0.042 0.000 1.010 124 I CA -0.722 60.628 61.300 0.083 0.000 1.098 124 I CB 1.538 39.515 38.000 -0.039 0.000 1.266 124 I HN 0.616 nan 8.210 nan 0.000 0.434 125 H N 3.324 122.421 119.070 0.046 0.000 2.559 125 H HA 0.401 4.957 4.556 -0.000 0.000 0.343 125 H C 0.633 176.064 175.328 0.173 0.000 1.209 125 H CA -0.515 55.586 56.048 0.089 0.000 1.287 125 H CB 2.045 31.883 29.762 0.126 0.000 1.650 125 H HN 0.729 nan 8.280 nan 0.000 0.567 126 A N 1.880 124.854 122.820 0.257 0.000 1.874 126 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 126 A C 1.474 179.182 177.584 0.207 0.000 1.189 126 A CA 1.158 53.343 52.037 0.247 0.000 0.615 126 A CB -0.708 18.367 19.000 0.125 0.000 0.830 126 A HN 0.688 nan 8.150 nan 0.000 0.443 127 G N -1.591 107.295 108.800 0.143 0.000 2.563 127 G HA2 0.460 4.420 3.960 -0.000 0.000 0.283 127 G HA3 0.460 4.420 3.960 -0.000 0.000 0.283 127 G C 0.581 175.485 174.900 0.006 0.000 1.309 127 G CA -0.034 45.090 45.100 0.039 0.000 1.022 127 G HN 0.613 nan 8.290 nan 0.000 0.501 128 G N -1.715 107.061 108.800 -0.040 0.000 2.582 128 G HA2 0.438 4.398 3.960 -0.000 0.000 0.232 128 G HA3 0.438 4.398 3.960 -0.000 0.000 0.232 128 G C -1.057 173.816 174.900 -0.045 0.000 1.458 128 G CA 0.009 45.079 45.100 -0.050 0.000 1.062 128 G HN 0.572 nan 8.290 nan 0.000 0.566 129 D N -0.715 119.634 120.400 -0.086 0.000 2.354 129 D HA 0.078 4.718 4.640 -0.000 0.000 0.230 129 D C 0.041 176.144 176.300 -0.329 0.000 1.361 129 D CA -0.640 53.252 54.000 -0.180 0.000 0.992 129 D CB 0.473 41.164 40.800 -0.181 0.000 1.409 129 D HN 0.259 nan 8.370 nan 0.000 0.573 130 N N 2.406 120.978 118.700 -0.212 0.000 2.313 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.207 130 N C -0.271 175.105 175.510 -0.223 0.000 1.141 130 N CA -0.067 52.901 53.050 -0.136 0.000 0.830 130 N CB -0.750 37.718 38.487 -0.030 0.000 1.008 130 N HN 0.526 nan 8.380 nan 0.000 0.481 131 H N -1.328 117.610 119.070 -0.220 0.000 2.692 131 H HA -0.164 4.392 4.556 -0.000 0.000 0.316 131 H C -0.583 174.444 175.328 -0.503 0.000 1.176 131 H CA 1.155 56.844 56.048 -0.598 0.000 1.142 131 H CB -1.791 27.100 29.762 -1.451 0.000 1.475 131 H HN 0.465 nan 8.280 nan 0.000 0.423 132 S N -1.184 114.488 115.700 -0.046 0.000 2.588 132 S HA 0.254 4.724 4.470 -0.000 0.000 0.269 132 S C -0.236 174.387 174.600 0.038 0.000 1.157 132 S CA -0.848 57.338 58.200 -0.024 0.000 0.824 132 S CB 1.598 64.780 63.200 -0.030 0.000 1.126 132 S HN 0.270 nan 8.310 nan 0.000 0.464 133 D N 1.586 121.983 120.400 -0.004 0.000 2.342 133 D HA 0.298 4.938 4.640 -0.000 0.000 0.221 133 D C -0.442 175.837 176.300 -0.034 0.000 1.101 133 D CA 0.539 54.518 54.000 -0.034 0.000 0.837 133 D CB 0.188 40.963 40.800 -0.042 0.000 0.938 133 D HN 0.450 nan 8.370 nan 0.000 0.508 134 M N -0.295 119.292 119.600 -0.022 0.000 2.386 134 M HA 0.248 4.728 4.480 -0.000 0.000 0.293 134 M C -2.099 174.195 176.300 -0.010 0.000 1.120 134 M CA -1.763 53.528 55.300 -0.014 0.000 0.909 134 M CB 2.921 35.519 32.600 -0.005 0.000 1.661 134 M HN -0.370 nan 8.290 nan 0.000 0.452 135 P HA 0.014 nan 4.420 nan 0.000 0.229 135 P C -0.755 176.533 177.300 -0.020 0.000 1.160 135 P CA 1.026 64.120 63.100 -0.011 0.000 0.777 135 P CB 0.245 31.942 31.700 -0.005 0.000 0.814 136 K N -0.166 120.216 120.400 -0.030 0.000 2.259 136 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 136 K C -0.258 176.301 176.600 -0.069 0.000 0.936 136 K CA -1.012 55.250 56.287 -0.043 0.000 0.810 136 K CB 2.179 34.655 32.500 -0.040 0.000 1.143 136 K HN -0.158 nan 8.250 nan 0.000 0.427 137 A N 2.308 125.082 122.820 -0.077 0.000 2.507 137 A HA 0.144 4.464 4.320 -0.000 0.000 0.235 137 A C 0.793 178.254 177.584 -0.205 0.000 1.070 137 A CA 0.080 52.048 52.037 -0.115 0.000 0.768 137 A CB -0.486 18.455 19.000 -0.098 0.000 1.011 137 A HN 0.977 nan 8.150 nan 0.000 0.502 138 L N 0.203 121.235 121.223 -0.319 0.000 4.179 138 L HA -0.328 4.012 4.340 -0.000 0.000 0.418 138 L C 1.343 177.721 176.870 -0.819 0.000 1.168 138 L CA 0.654 55.079 54.840 -0.693 0.000 0.972 138 L CB -2.245 39.487 42.059 -0.545 0.000 2.005 138 L HN 2.084 nan 8.230 nan 0.000 0.935 139 G N -1.696 106.870 108.800 -0.391 0.000 2.159 139 G HA2 0.053 4.013 3.960 -0.000 0.000 0.256 139 G HA3 0.053 4.013 3.960 -0.000 0.000 0.256 139 G C 1.083 175.902 174.900 -0.135 0.000 0.977 139 G CA 0.469 45.455 45.100 -0.189 0.000 0.652 139 G HN 1.866 nan 8.290 nan 0.000 0.531 140 G N -1.127 107.595 108.800 -0.131 0.000 2.143 140 G HA2 0.081 4.041 3.960 -0.000 0.000 0.248 140 G HA3 0.081 4.041 3.960 -0.000 0.000 0.248 140 G C 1.980 176.856 174.900 -0.040 0.000 0.991 140 G CA 1.150 46.209 45.100 -0.068 0.000 0.689 140 G HN 1.954 nan 8.290 nan 0.000 0.522 141 G N -0.077 108.679 108.800 -0.073 0.000 2.442 141 G HA2 0.372 4.332 3.960 -0.000 0.000 0.219 141 G HA3 0.372 4.332 3.960 -0.000 0.000 0.219 141 G C 1.964 176.964 174.900 0.165 0.000 1.141 141 G CA 1.783 46.876 45.100 -0.013 0.000 0.763 141 G HN 2.245 nan 8.290 nan 0.000 0.554 142 G N -0.220 108.666 108.800 0.142 0.000 2.528 142 G HA2 0.193 4.153 3.960 -0.000 0.000 0.262 142 G HA3 0.193 4.153 3.960 -0.000 0.000 0.262 142 G C 0.604 175.660 174.900 0.259 0.000 1.200 142 G CA 0.660 45.857 45.100 0.162 0.000 0.951 142 G HN 1.543 nan 8.290 nan 0.000 0.566 143 A N 0.153 123.056 122.820 0.139 0.000 2.492 143 A HA 0.549 4.869 4.320 -0.000 0.000 0.236 143 A C 0.966 178.542 177.584 -0.013 0.000 1.078 143 A CA 1.067 53.144 52.037 0.067 0.000 0.773 143 A CB 0.078 19.093 19.000 0.026 0.000 1.023 143 A HN 0.853 nan 8.150 nan 0.000 0.504 144 R N 0.855 121.261 120.500 -0.157 0.000 2.221 144 R HA 0.336 4.676 4.340 -0.000 0.000 0.327 144 R C 0.779 176.962 176.300 -0.193 0.000 1.033 144 R CA 0.024 55.908 56.100 -0.360 0.000 0.887 144 R CB 0.989 31.065 30.300 -0.373 0.000 1.057 144 R HN 0.629 nan 8.270 nan 0.000 0.455 145 V N -0.682 119.129 119.914 -0.173 0.000 3.263 145 V HA 0.436 4.556 4.120 -0.000 0.000 0.248 145 V C 0.570 176.591 176.094 -0.122 0.000 1.145 145 V CA 0.465 62.694 62.300 -0.118 0.000 1.107 145 V CB 0.346 32.111 31.823 -0.097 0.000 0.797 145 V HN 0.632 nan 8.190 nan 0.000 0.467 146 A N -1.006 121.733 122.820 -0.134 0.000 2.486 146 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 146 A C -1.120 176.414 177.584 -0.083 0.000 1.048 146 A CA -0.018 51.959 52.037 -0.101 0.000 0.696 146 A CB 1.837 20.775 19.000 -0.102 0.000 1.278 146 A HN 0.657 nan 8.150 nan 0.000 0.405 147 c N 0.694 119.259 118.600 -0.059 0.000 3.173 147 c HA 0.983 5.553 4.570 -0.000 0.000 0.310 147 c C 0.013 174.094 174.090 -0.014 0.000 1.306 147 c CA 0.646 56.948 56.329 -0.044 0.000 1.426 147 c CB 1.313 43.775 42.510 -0.080 0.000 1.800 147 c HN 1.959 nan 8.230 nan 0.000 0.470 148 G N 2.175 110.979 108.800 0.006 0.000 2.742 148 G HA2 0.607 4.567 3.960 -0.000 0.000 0.296 148 G HA3 0.607 4.567 3.960 -0.000 0.000 0.296 148 G C -1.871 173.044 174.900 0.024 0.000 1.436 148 G CA -0.292 44.818 45.100 0.018 0.000 0.928 148 G HN 0.908 nan 8.290 nan 0.000 0.520 149 V N 1.633 121.556 119.914 0.015 0.000 2.532 149 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 149 V C 0.248 176.352 176.094 0.016 0.000 1.041 149 V CA -0.646 61.662 62.300 0.013 0.000 0.926 149 V CB 1.747 33.568 31.823 -0.003 0.000 0.992 149 V HN 0.617 nan 8.190 nan 0.000 0.457 150 I N 4.497 125.077 120.570 0.016 0.000 2.268 150 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 150 I C 0.711 176.819 176.117 -0.015 0.000 1.125 150 I CA -0.160 61.147 61.300 0.011 0.000 1.236 150 I CB 0.114 38.131 38.000 0.028 0.000 1.469 150 I HN 0.730 nan 8.210 nan 0.000 0.512 151 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 151 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481