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 1jj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.044 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 2 V N 5.350 125.272 119.914 0.014 0.000 2.333 2 V HA 0.399 4.519 4.120 -0.001 0.000 0.274 2 V C -0.187 175.949 176.094 0.070 0.000 1.028 2 V CA -0.522 61.848 62.300 0.117 0.000 0.851 2 V CB 0.145 32.028 31.823 0.101 0.000 1.000 2 V HN 0.544 nan 8.190 nan 0.000 0.456 3 F N 2.603 122.565 119.950 0.020 0.000 2.444 3 F HA 0.553 5.079 4.527 -0.000 0.000 0.331 3 F C 1.303 177.001 175.800 -0.170 0.000 1.167 3 F CA 0.523 58.466 58.000 -0.096 0.000 1.262 3 F CB 0.701 39.588 39.000 -0.188 0.000 1.196 3 F HN 0.529 nan 8.300 nan 0.000 0.583 4 G N 1.215 110.014 108.800 -0.001 0.000 2.476 4 G HA2 0.271 4.231 3.960 -0.001 0.000 0.286 4 G HA3 0.271 4.231 3.960 -0.001 0.000 0.286 4 G C 0.690 175.423 174.900 -0.278 0.000 1.177 4 G CA -0.618 44.436 45.100 -0.075 0.000 0.870 4 G HN 0.746 nan 8.290 nan 0.000 0.528 5 R N 0.005 120.346 120.500 -0.266 0.000 2.097 5 R HA -0.144 4.196 4.340 -0.001 0.000 0.236 5 R C 2.357 178.553 176.300 -0.173 0.000 1.135 5 R CA 2.311 58.220 56.100 -0.319 0.000 0.934 5 R CB -0.667 29.673 30.300 0.066 0.000 0.846 5 R HN 0.541 nan 8.270 nan 0.000 0.431 6 c N 0.526 119.092 118.600 -0.058 0.000 2.440 6 c HA -0.029 4.541 4.570 -0.001 0.000 0.278 6 c C 2.547 176.626 174.090 -0.018 0.000 1.295 6 c CA 0.799 57.117 56.329 -0.019 0.000 1.738 6 c CB -0.790 41.722 42.510 0.004 0.000 1.987 6 c HN 0.671 nan 8.230 nan 0.000 0.492 7 E N 0.723 120.918 120.200 -0.009 0.000 2.085 7 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 7 E C 2.030 178.695 176.600 0.108 0.000 0.994 7 E CA 1.229 57.669 56.400 0.065 0.000 0.801 7 E CB -0.199 29.553 29.700 0.086 0.000 0.743 7 E HN 0.514 nan 8.360 nan 0.000 0.453 8 L N 0.756 121.974 121.223 -0.007 0.000 2.056 8 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 8 L C 2.285 179.045 176.870 -0.184 0.000 1.078 8 L CA 2.030 56.721 54.840 -0.248 0.000 0.749 8 L CB -0.692 41.051 42.059 -0.525 0.000 0.901 8 L HN 0.193 nan 8.230 nan 0.000 0.433 9 A N -0.333 122.422 122.820 -0.108 0.000 1.908 9 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 9 A C 2.449 180.021 177.584 -0.020 0.000 1.181 9 A CA 1.928 53.943 52.037 -0.036 0.000 0.627 9 A CB -1.166 17.843 19.000 0.016 0.000 0.818 9 A HN 0.571 nan 8.150 nan 0.000 0.445 10 A N -0.332 122.485 122.820 -0.005 0.000 1.898 10 A HA 0.216 4.535 4.320 -0.001 0.000 0.216 10 A C 2.496 180.092 177.584 0.020 0.000 1.181 10 A CA 1.948 53.993 52.037 0.013 0.000 0.620 10 A CB -0.949 18.066 19.000 0.025 0.000 0.819 10 A HN 1.028 nan 8.150 nan 0.000 0.442 11 A N -0.437 122.397 122.820 0.022 0.000 1.898 11 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 11 A C 2.260 179.876 177.584 0.053 0.000 1.181 11 A CA 1.791 53.865 52.037 0.062 0.000 0.620 11 A CB -0.535 18.477 19.000 0.020 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.876 118.670 119.600 -0.089 0.000 2.175 12 M HA -0.133 4.347 4.480 -0.001 0.000 0.264 12 M C 2.262 178.512 176.300 -0.084 0.000 1.063 12 M CA 1.966 57.178 55.300 -0.147 0.000 1.119 12 M CB -0.298 32.178 32.600 -0.206 0.000 1.377 12 M HN 0.485 nan 8.290 nan 0.000 0.415 13 K N 0.684 121.061 120.400 -0.039 0.000 2.057 13 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 13 K C 2.126 178.709 176.600 -0.027 0.000 1.049 13 K CA 1.486 57.760 56.287 -0.022 0.000 0.931 13 K CB -0.108 32.394 32.500 0.003 0.000 0.714 13 K HN 0.147 nan 8.250 nan 0.000 0.440 14 R N -0.443 120.047 120.500 -0.018 0.000 2.152 14 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 14 R C 0.937 177.132 176.300 -0.175 0.000 1.117 14 R CA 1.553 57.605 56.100 -0.079 0.000 0.981 14 R CB -0.091 30.162 30.300 -0.078 0.000 0.870 14 R HN 0.365 nan 8.270 nan 0.000 0.451 15 H N -1.334 117.661 119.070 -0.125 0.000 2.536 15 H HA 0.230 4.785 4.556 -0.001 0.000 0.276 15 H C 0.697 175.907 175.328 -0.197 0.000 1.019 15 H CA 0.688 56.640 56.048 -0.161 0.000 1.159 15 H CB 0.789 30.429 29.762 -0.203 0.000 1.373 15 H HN 0.483 nan 8.280 nan 0.000 0.584 16 G N 0.573 109.323 108.800 -0.083 0.000 2.176 16 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.252 16 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.252 16 G C 0.891 175.717 174.900 -0.122 0.000 1.024 16 G CA 0.484 45.540 45.100 -0.074 0.000 0.755 16 G HN 0.480 nan 8.290 nan 0.000 0.507 17 L N -0.441 120.640 121.223 -0.236 0.000 2.375 17 L HA 0.155 4.495 4.340 -0.001 0.000 0.215 17 L C 1.376 178.184 176.870 -0.104 0.000 1.108 17 L CA 0.370 54.944 54.840 -0.444 0.000 0.830 17 L CB 0.036 41.541 42.059 -0.924 0.000 0.959 17 L HN 0.308 nan 8.230 nan 0.000 0.457 18 D N 1.186 121.598 120.400 0.020 0.000 2.412 18 D HA -0.046 4.593 4.640 -0.001 0.000 0.257 18 D C 0.461 176.876 176.300 0.191 0.000 1.217 18 D CA 0.659 54.748 54.000 0.148 0.000 0.897 18 D CB -0.101 40.757 40.800 0.096 0.000 1.132 18 D HN 0.203 nan 8.370 nan 0.000 0.493 19 N N 1.671 120.536 118.700 0.274 0.000 2.878 19 N HA -0.310 4.429 4.740 -0.001 0.000 0.247 19 N C -0.783 174.866 175.510 0.233 0.000 1.021 19 N CA 0.064 53.242 53.050 0.214 0.000 0.873 19 N CB -1.413 37.143 38.487 0.116 0.000 1.128 19 N HN 0.480 nan 8.380 nan 0.000 0.571 20 Y N 2.534 122.973 120.300 0.232 0.000 2.605 20 Y HA 0.027 4.577 4.550 -0.001 0.000 0.336 20 Y C 1.092 177.185 175.900 0.321 0.000 1.111 20 Y CA 0.504 58.722 58.100 0.196 0.000 1.422 20 Y CB 0.288 38.798 38.460 0.083 0.000 1.193 20 Y HN 0.015 nan 8.280 nan 0.000 0.526 21 R N 3.935 124.269 120.500 -0.276 0.000 3.770 21 R HA -0.202 4.137 4.340 -0.001 0.000 0.305 21 R C 0.992 177.273 176.300 -0.030 0.000 1.184 21 R CA 0.969 57.005 56.100 -0.107 0.000 0.823 21 R CB -2.121 28.232 30.300 0.087 0.000 1.285 21 R HN 1.437 nan 8.270 nan 0.000 0.499 22 G N -1.441 107.329 108.800 -0.050 0.000 2.179 22 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.260 22 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.260 22 G C -0.244 174.517 174.900 -0.232 0.000 0.977 22 G CA 0.474 45.478 45.100 -0.159 0.000 0.641 22 G HN 0.354 nan 8.290 nan 0.000 0.533 23 Y N 2.398 122.761 120.300 0.105 0.000 2.404 23 Y HA 0.528 5.077 4.550 -0.001 0.000 0.344 23 Y C 1.220 177.229 175.900 0.182 0.000 0.970 23 Y CA -0.306 57.828 58.100 0.057 0.000 1.180 23 Y CB 1.149 39.512 38.460 -0.161 0.000 1.138 23 Y HN 0.370 nan 8.280 nan 0.000 0.510 24 S N 2.488 118.326 115.700 0.231 0.000 2.573 24 S HA -0.020 4.450 4.470 -0.001 0.000 0.277 24 S C 1.206 175.991 174.600 0.307 0.000 1.346 24 S CA -0.758 57.581 58.200 0.231 0.000 1.034 24 S CB 0.787 64.084 63.200 0.162 0.000 0.879 24 S HN 0.761 nan 8.310 nan 0.000 0.528 25 L N 3.125 124.528 121.223 0.299 0.000 2.051 25 L HA -0.004 4.336 4.340 -0.001 0.000 0.214 25 L C 2.472 179.505 176.870 0.272 0.000 1.076 25 L CA 2.542 57.573 54.840 0.318 0.000 0.758 25 L CB -1.596 40.578 42.059 0.190 0.000 0.890 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -0.917 108.021 108.800 0.230 0.000 2.475 26 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.220 26 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.220 26 G C 1.506 176.516 174.900 0.183 0.000 1.125 26 G CA 0.943 46.195 45.100 0.254 0.000 0.755 26 G HN 0.512 nan 8.290 nan 0.000 0.565 27 N N 0.207 118.988 118.700 0.134 0.000 2.084 27 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 27 N C 2.021 177.410 175.510 -0.202 0.000 1.030 27 N CA 1.335 54.412 53.050 0.044 0.000 0.849 27 N CB -0.314 38.149 38.487 -0.039 0.000 1.012 27 N HN 0.597 nan 8.380 nan 0.000 0.423 28 W N 1.234 122.472 121.300 -0.103 0.000 2.388 28 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 28 W C 2.346 178.727 176.519 -0.230 0.000 1.212 28 W CA 0.113 57.305 57.345 -0.254 0.000 1.271 28 W CB -0.703 28.615 29.460 -0.236 0.000 1.126 28 W HN -0.180 nan 8.180 nan 0.000 0.535 29 V N -0.543 119.407 119.914 0.061 0.000 2.358 29 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 29 V C 2.168 178.090 176.094 -0.286 0.000 1.047 29 V CA 1.680 63.986 62.300 0.011 0.000 1.035 29 V CB -1.147 30.750 31.823 0.124 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.474 118.738 118.600 -0.559 0.000 2.429 30 c HA -0.093 4.476 4.570 -0.001 0.000 0.277 30 c C 3.097 176.853 174.090 -0.557 0.000 1.262 30 c CA 0.896 56.571 56.329 -1.092 0.000 1.733 30 c CB -1.173 40.891 42.510 -0.743 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.452 123.123 122.820 -0.248 0.000 1.877 31 A HA 0.068 4.388 4.320 -0.001 0.000 0.216 31 A C 2.495 179.932 177.584 -0.245 0.000 1.186 31 A CA 2.356 54.290 52.037 -0.172 0.000 0.620 31 A CB -1.256 17.524 19.000 -0.367 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.443 32 A N -0.239 122.431 122.820 -0.251 0.000 1.933 32 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 32 A C 2.066 179.423 177.584 -0.378 0.000 1.175 32 A CA 2.437 54.368 52.037 -0.177 0.000 0.628 32 A CB -0.421 18.585 19.000 0.010 0.000 0.814 32 A HN 0.469 nan 8.150 nan 0.000 0.444 33 K N -0.490 119.448 120.400 -0.771 0.000 2.009 33 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 33 K C 1.266 177.322 176.600 -0.906 0.000 1.049 33 K CA 1.896 57.330 56.287 -1.423 0.000 0.929 33 K CB -0.647 30.783 32.500 -1.783 0.000 0.714 33 K HN 0.373 nan 8.250 nan 0.000 0.440 34 F N 1.048 120.762 119.950 -0.393 0.000 2.615 34 F HA 0.134 4.661 4.527 -0.000 0.000 0.297 34 F C 2.023 177.745 175.800 -0.131 0.000 1.124 34 F CA 0.506 58.376 58.000 -0.216 0.000 1.451 34 F CB -0.032 38.870 39.000 -0.162 0.000 1.103 34 F HN 0.085 nan 8.300 nan 0.000 0.569 35 E N -0.326 119.877 120.200 0.004 0.000 2.122 35 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 35 E C 1.844 178.453 176.600 0.015 0.000 0.977 35 E CA 1.487 57.915 56.400 0.047 0.000 0.820 35 E CB -0.150 29.584 29.700 0.058 0.000 0.770 35 E HN 0.398 nan 8.360 nan 0.000 0.462 36 S N -0.910 114.760 115.700 -0.049 0.000 2.817 36 S HA 0.101 4.570 4.470 -0.001 0.000 0.262 36 S C 0.391 174.954 174.600 -0.062 0.000 1.051 36 S CA 0.194 58.380 58.200 -0.024 0.000 1.185 36 S CB 0.141 63.352 63.200 0.018 0.000 1.152 36 S HN 0.099 nan 8.310 nan 0.000 0.653 37 N N 1.125 119.701 118.700 -0.206 0.000 2.754 37 N HA -0.224 4.516 4.740 -0.001 0.000 0.248 37 N C -0.385 175.042 175.510 -0.138 0.000 1.093 37 N CA 0.885 53.760 53.050 -0.292 0.000 0.699 37 N CB -2.361 36.063 38.487 -0.105 0.000 1.016 37 N HN 0.551 nan 8.380 nan 0.000 0.552 38 F N -3.936 115.995 119.950 -0.032 0.000 3.006 38 F HA -0.280 4.247 4.527 -0.001 0.000 0.289 38 F C 0.772 176.631 175.800 0.099 0.000 0.772 38 F CA 0.866 58.875 58.000 0.016 0.000 1.162 38 F CB -2.111 36.925 39.000 0.060 0.000 1.382 38 F HN 0.467 nan 8.300 nan 0.000 0.406 39 N N 0.827 119.654 118.700 0.212 0.000 2.426 39 N HA 0.292 5.032 4.740 -0.001 0.000 0.257 39 N C 1.162 176.764 175.510 0.154 0.000 1.002 39 N CA 0.571 53.725 53.050 0.174 0.000 0.942 39 N CB 1.184 39.736 38.487 0.108 0.000 1.112 39 N HN 0.199 nan 8.380 nan 0.000 0.499 40 T N 0.718 115.384 114.554 0.187 0.000 3.007 40 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 40 T C 0.900 175.671 174.700 0.119 0.000 1.107 40 T CA 1.182 63.374 62.100 0.155 0.000 1.118 40 T CB -0.096 68.885 68.868 0.188 0.000 0.889 40 T HN 0.589 nan 8.240 nan 0.000 0.506 41 Q N 0.752 120.615 119.800 0.104 0.000 2.320 41 Q HA 0.468 4.807 4.340 -0.001 0.000 0.201 41 Q C 0.670 176.714 176.000 0.074 0.000 0.910 41 Q CA -0.262 55.595 55.803 0.089 0.000 0.946 41 Q CB 0.270 29.050 28.738 0.071 0.000 1.062 41 Q HN 0.688 nan 8.270 nan 0.000 0.503 42 A N 1.816 124.677 122.820 0.068 0.000 2.488 42 A HA 0.318 4.637 4.320 -0.001 0.000 0.249 42 A C 0.377 177.963 177.584 0.002 0.000 1.083 42 A CA 0.178 52.237 52.037 0.037 0.000 0.768 42 A CB 0.171 19.193 19.000 0.037 0.000 1.017 42 A HN 0.214 nan 8.150 nan 0.000 0.496 43 T N 0.249 114.773 114.554 -0.051 0.000 2.912 43 T HA 0.705 5.054 4.350 -0.001 0.000 0.299 43 T C -0.899 173.717 174.700 -0.140 0.000 1.052 43 T CA -0.957 61.036 62.100 -0.177 0.000 0.996 43 T CB 1.363 70.096 68.868 -0.225 0.000 1.070 43 T HN 0.604 nan 8.240 nan 0.000 0.465 44 N N 0.359 118.951 118.700 -0.181 0.000 2.425 44 N HA 0.452 5.192 4.740 -0.001 0.000 0.289 44 N C -1.260 174.183 175.510 -0.111 0.000 1.074 44 N CA -0.776 52.213 53.050 -0.101 0.000 0.905 44 N CB 2.419 40.880 38.487 -0.044 0.000 1.586 44 N HN 0.645 nan 8.380 nan 0.000 0.490 45 R N 1.411 121.865 120.500 -0.076 0.000 2.404 45 R HA 0.426 4.766 4.340 -0.001 0.000 0.291 45 R C -0.718 175.570 176.300 -0.021 0.000 1.025 45 R CA -0.354 55.715 56.100 -0.053 0.000 0.991 45 R CB 0.506 30.783 30.300 -0.038 0.000 1.053 45 R HN 0.621 nan 8.270 nan 0.000 0.479 46 N N -0.459 118.238 118.700 -0.006 0.000 2.485 46 N HA 0.143 4.882 4.740 -0.001 0.000 0.280 46 N C 0.763 176.277 175.510 0.006 0.000 1.205 46 N CA -0.427 52.628 53.050 0.009 0.000 0.959 46 N CB 1.290 39.794 38.487 0.027 0.000 1.206 46 N HN 0.648 nan 8.380 nan 0.000 0.545 47 T N -2.600 111.961 114.554 0.010 0.000 2.759 47 T HA -0.224 4.125 4.350 -0.001 0.000 0.269 47 T C 1.102 175.803 174.700 0.002 0.000 1.042 47 T CA 1.497 63.601 62.100 0.006 0.000 1.140 47 T CB -0.453 68.421 68.868 0.010 0.000 0.864 47 T HN 0.705 nan 8.240 nan 0.000 0.455 48 D N 1.337 121.739 120.400 0.004 0.000 2.363 48 D HA 0.178 4.818 4.640 -0.001 0.000 0.226 48 D C 1.691 177.979 176.300 -0.020 0.000 1.020 48 D CA 0.785 54.780 54.000 -0.008 0.000 0.892 48 D CB -0.792 40.004 40.800 -0.007 0.000 0.900 48 D HN 0.687 nan 8.370 nan 0.000 0.531 49 G N -0.060 108.733 108.800 -0.012 0.000 2.213 49 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.236 49 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.236 49 G C 0.464 175.360 174.900 -0.007 0.000 0.991 49 G CA 0.400 45.492 45.100 -0.013 0.000 0.629 49 G HN 0.825 nan 8.290 nan 0.000 0.517 50 S N -0.295 115.401 115.700 -0.007 0.000 2.624 50 S HA 0.752 5.221 4.470 -0.001 0.000 0.263 50 S C -0.010 174.611 174.600 0.035 0.000 1.287 50 S CA 0.740 58.950 58.200 0.017 0.000 0.990 50 S CB 2.016 65.219 63.200 0.006 0.000 0.950 50 S HN 0.734 nan 8.310 nan 0.000 0.561 51 T N 1.138 115.741 114.554 0.082 0.000 2.909 51 T HA 0.475 4.825 4.350 -0.001 0.000 0.299 51 T C -1.661 173.022 174.700 -0.028 0.000 1.073 51 T CA -0.692 61.382 62.100 -0.044 0.000 0.999 51 T CB 1.496 70.267 68.868 -0.163 0.000 1.098 51 T HN 0.620 nan 8.240 nan 0.000 0.477 52 D N 1.414 121.720 120.400 -0.156 0.000 2.193 52 D HA 0.461 5.101 4.640 -0.001 0.000 0.244 52 D C -0.972 175.211 176.300 -0.195 0.000 1.064 52 D CA 0.016 54.010 54.000 -0.010 0.000 0.845 52 D CB 1.030 41.857 40.800 0.044 0.000 1.148 52 D HN 0.387 nan 8.370 nan 0.000 0.464 53 Y N 0.254 120.618 120.300 0.107 0.000 2.462 53 Y HA 0.533 5.083 4.550 -0.001 0.000 0.346 53 Y C 1.083 177.036 175.900 0.087 0.000 0.976 53 Y CA -0.534 57.619 58.100 0.088 0.000 1.044 53 Y CB 2.138 40.645 38.460 0.079 0.000 1.230 53 Y HN 0.624 nan 8.280 nan 0.000 0.455 54 G N 1.693 110.622 108.800 0.215 0.000 2.725 54 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 54 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 54 G C 0.594 175.555 174.900 0.102 0.000 1.357 54 G CA -0.126 45.062 45.100 0.147 0.000 0.866 54 G HN 0.896 nan 8.290 nan 0.000 0.548 55 I N -0.364 120.246 120.570 0.066 0.000 2.423 55 I HA -0.021 4.149 4.170 -0.001 0.000 0.254 55 I C 1.980 178.100 176.117 0.006 0.000 1.151 55 I CA 1.565 62.882 61.300 0.029 0.000 1.421 55 I CB -0.131 37.849 38.000 -0.034 0.000 1.079 55 I HN 0.383 nan 8.210 nan 0.000 0.431 56 L N 0.438 121.683 121.223 0.037 0.000 2.857 56 L HA 0.187 4.526 4.340 -0.001 0.000 0.249 56 L C -0.032 177.015 176.870 0.295 0.000 1.172 56 L CA -0.170 54.708 54.840 0.063 0.000 0.980 56 L CB 0.207 42.269 42.059 0.005 0.000 1.299 56 L HN 0.205 nan 8.230 nan 0.000 0.535 57 Q N 1.568 121.499 119.800 0.218 0.000 2.447 57 Q HA -0.193 4.147 4.340 -0.001 0.000 0.348 57 Q C -0.327 175.845 176.000 0.286 0.000 1.421 57 Q CA 0.810 56.751 55.803 0.230 0.000 0.978 57 Q CB -1.238 27.623 28.738 0.205 0.000 1.191 57 Q HN 0.270 nan 8.270 nan 0.000 0.371 58 I N 1.227 121.970 120.570 0.289 0.000 2.471 58 I HA 0.085 4.254 4.170 -0.001 0.000 0.286 58 I C 1.312 177.652 176.117 0.371 0.000 1.079 58 I CA -0.168 61.299 61.300 0.278 0.000 1.398 58 I CB 0.471 38.607 38.000 0.226 0.000 1.403 58 I HN 0.253 nan 8.210 nan 0.000 0.530 59 N N 3.758 122.713 118.700 0.425 0.000 2.520 59 N HA -0.005 4.734 4.740 -0.001 0.000 0.273 59 N C 1.040 176.774 175.510 0.375 0.000 1.155 59 N CA 0.038 53.331 53.050 0.404 0.000 0.967 59 N CB 1.186 39.910 38.487 0.395 0.000 1.092 59 N HN 0.646 nan 8.380 nan 0.000 0.457 60 S N 3.402 119.271 115.700 0.281 0.000 2.489 60 S HA -0.078 4.392 4.470 -0.001 0.000 0.228 60 S C 1.726 176.313 174.600 -0.023 0.000 0.995 60 S CA 0.312 58.607 58.200 0.158 0.000 0.934 60 S CB 0.013 63.341 63.200 0.213 0.000 0.771 60 S HN 0.705 nan 8.310 nan 0.000 0.522 61 R N -0.306 120.125 120.500 -0.116 0.000 2.115 61 R HA 0.011 4.351 4.340 -0.001 0.000 0.226 61 R C 1.020 176.873 176.300 -0.746 0.000 1.100 61 R CA 1.646 57.457 56.100 -0.481 0.000 0.980 61 R CB -0.055 29.853 30.300 -0.652 0.000 0.875 61 R HN 0.637 nan 8.270 nan 0.000 0.445 62 W N -2.864 118.233 121.300 -0.340 0.000 3.097 62 W HA 0.267 4.926 4.660 -0.000 0.000 0.245 62 W C 1.068 177.139 176.519 -0.748 0.000 1.120 62 W CA -0.763 56.164 57.345 -0.696 0.000 1.468 62 W CB -0.252 28.489 29.460 -1.198 0.000 0.851 62 W HN -0.011 nan 8.180 nan 0.000 0.692 63 W N 0.455 121.876 121.300 0.203 0.000 2.808 63 W HA 0.286 4.946 4.660 -0.001 0.000 0.266 63 W C 0.839 177.390 176.519 0.053 0.000 1.247 63 W CA 0.176 57.590 57.345 0.114 0.000 1.440 63 W CB -0.227 29.293 29.460 0.100 0.000 1.040 63 W HN -0.276 nan 8.180 nan 0.000 0.606 64 c N -0.764 117.951 118.600 0.192 0.000 3.236 64 c HA 0.670 5.239 4.570 -0.001 0.000 0.312 64 c C -0.725 173.358 174.090 -0.013 0.000 1.374 64 c CA -1.345 55.026 56.329 0.069 0.000 1.455 64 c CB 1.069 43.592 42.510 0.021 0.000 1.834 64 c HN 0.145 nan 8.230 nan 0.000 0.460 65 N N 0.759 119.427 118.700 -0.053 0.000 2.424 65 N HA 0.499 5.239 4.740 -0.001 0.000 0.271 65 N C -0.091 175.356 175.510 -0.106 0.000 0.985 65 N CA -0.119 52.891 53.050 -0.066 0.000 0.921 65 N CB 1.119 39.577 38.487 -0.048 0.000 1.149 65 N HN 0.854 nan 8.380 nan 0.000 0.492 66 D N 2.098 122.447 120.400 -0.086 0.000 2.469 66 D HA 0.199 4.838 4.640 -0.001 0.000 0.215 66 D C 1.072 177.359 176.300 -0.021 0.000 1.154 66 D CA 0.092 54.044 54.000 -0.080 0.000 0.832 66 D CB -0.375 40.408 40.800 -0.029 0.000 1.008 66 D HN 0.693 nan 8.370 nan 0.000 0.506 67 G N 2.128 110.913 108.800 -0.026 0.000 2.196 67 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.268 67 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.268 67 G C 0.920 175.816 174.900 -0.008 0.000 0.975 67 G CA 0.679 45.769 45.100 -0.018 0.000 0.648 67 G HN 0.668 nan 8.290 nan 0.000 0.538 68 R N -1.149 119.352 120.500 0.002 0.000 2.590 68 R HA 0.368 4.708 4.340 -0.001 0.000 0.410 68 R C -0.308 175.989 176.300 -0.006 0.000 1.010 68 R CA 0.354 56.456 56.100 0.004 0.000 1.155 68 R CB 0.093 30.408 30.300 0.025 0.000 1.455 68 R HN 0.161 nan 8.270 nan 0.000 0.567 69 T N 3.974 118.514 114.554 -0.023 0.000 3.154 69 T HA 0.314 4.664 4.350 -0.001 0.000 0.381 69 T C -2.582 172.069 174.700 -0.083 0.000 1.368 69 T CA -1.419 60.651 62.100 -0.051 0.000 1.155 69 T CB 1.432 70.266 68.868 -0.056 0.000 1.120 69 T HN 0.127 nan 8.240 nan 0.000 0.570 70 P HA 0.165 nan 4.420 nan 0.000 0.266 70 P C 1.031 178.263 177.300 -0.114 0.000 1.195 70 P CA 0.575 63.627 63.100 -0.080 0.000 0.768 70 P CB 0.558 32.222 31.700 -0.060 0.000 0.838 71 G N 1.781 110.513 108.800 -0.113 0.000 2.155 71 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 71 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 71 G C 0.314 175.088 174.900 -0.211 0.000 0.983 71 G CA 0.439 45.456 45.100 -0.139 0.000 0.676 71 G HN 0.928 nan 8.290 nan 0.000 0.528 72 S N -0.703 114.865 115.700 -0.220 0.000 2.652 72 S HA 0.811 5.280 4.470 -0.001 0.000 0.270 72 S C 0.489 174.947 174.600 -0.237 0.000 1.243 72 S CA -0.579 57.435 58.200 -0.310 0.000 0.999 72 S CB 1.759 64.796 63.200 -0.272 0.000 0.973 72 S HN 0.591 nan 8.310 nan 0.000 0.544 73 R N 0.548 120.884 120.500 -0.272 0.000 2.691 73 R HA 0.471 4.810 4.340 -0.001 0.000 0.259 73 R C -0.593 175.641 176.300 -0.109 0.000 1.048 73 R CA -0.828 55.181 56.100 -0.152 0.000 1.086 73 R CB 0.321 30.558 30.300 -0.106 0.000 1.166 73 R HN 0.725 nan 8.270 nan 0.000 0.526 74 N N 1.361 120.031 118.700 -0.050 0.000 2.679 74 N HA 0.068 4.807 4.740 -0.001 0.000 0.302 74 N C 0.398 175.935 175.510 0.045 0.000 1.941 74 N CA -0.026 53.023 53.050 -0.001 0.000 0.875 74 N CB 0.402 38.885 38.487 -0.006 0.000 1.278 74 N HN 0.479 nan 8.380 nan 0.000 0.490 75 L N -0.380 120.874 121.223 0.051 0.000 2.129 75 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 75 L C 1.435 178.435 176.870 0.218 0.000 1.087 75 L CA 1.146 56.061 54.840 0.124 0.000 0.757 75 L CB -1.138 40.975 42.059 0.090 0.000 0.896 75 L HN 0.518 nan 8.230 nan 0.000 0.434 76 c N -0.649 118.105 118.600 0.257 0.000 2.697 76 c HA 0.146 4.716 4.570 -0.001 0.000 0.267 76 c C 1.031 175.185 174.090 0.107 0.000 1.278 76 c CA -0.640 55.807 56.329 0.196 0.000 1.708 76 c CB -1.558 41.076 42.510 0.208 0.000 1.860 76 c HN 0.621 nan 8.230 nan 0.000 0.589 77 N N 1.271 120.022 118.700 0.085 0.000 2.688 77 N HA -0.187 4.553 4.740 -0.001 0.000 0.258 77 N C -0.695 174.833 175.510 0.031 0.000 1.016 77 N CA 1.207 54.284 53.050 0.046 0.000 0.747 77 N CB -1.274 37.237 38.487 0.040 0.000 0.895 77 N HN 0.806 nan 8.380 nan 0.000 0.543 78 I N -5.366 115.220 120.570 0.027 0.000 2.918 78 I HA 0.712 4.882 4.170 -0.001 0.000 0.301 78 I C -2.941 173.163 176.117 -0.022 0.000 1.312 78 I CA -2.622 58.682 61.300 0.005 0.000 1.007 78 I CB 2.771 40.778 38.000 0.011 0.000 1.281 78 I HN -0.315 nan 8.210 nan 0.000 0.440 79 P HA 0.256 nan 4.420 nan 0.000 0.275 79 P C 0.319 177.539 177.300 -0.134 0.000 1.227 79 P CA -0.364 62.688 63.100 -0.079 0.000 0.781 79 P CB 0.949 32.613 31.700 -0.061 0.000 0.906 80 c N 1.142 119.587 118.600 -0.258 0.000 2.411 80 c HA -0.153 4.416 4.570 -0.001 0.000 0.279 80 c C 2.706 176.568 174.090 -0.380 0.000 1.288 80 c CA 1.894 57.933 56.329 -0.483 0.000 1.764 80 c CB -1.795 40.013 42.510 -1.170 0.000 1.974 80 c HN 0.693 nan 8.230 nan 0.000 0.498 81 S N 1.854 117.406 115.700 -0.246 0.000 2.419 81 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 81 S C 1.894 176.476 174.600 -0.030 0.000 1.019 81 S CA 1.355 59.505 58.200 -0.083 0.000 0.982 81 S CB -0.503 62.673 63.200 -0.040 0.000 0.789 81 S HN 0.661 nan 8.310 nan 0.000 0.490 82 A N 1.740 124.533 122.820 -0.045 0.000 2.019 82 A HA 0.207 4.527 4.320 -0.001 0.000 0.219 82 A C 2.117 179.703 177.584 0.003 0.000 1.164 82 A CA 1.073 53.101 52.037 -0.015 0.000 0.644 82 A CB -0.724 18.264 19.000 -0.019 0.000 0.805 82 A HN 0.592 nan 8.150 nan 0.000 0.449 83 L N -0.783 120.443 121.223 0.006 0.000 2.610 83 L HA 0.078 4.418 4.340 -0.001 0.000 0.232 83 L C 1.359 178.278 176.870 0.082 0.000 1.149 83 L CA 0.167 55.033 54.840 0.044 0.000 0.872 83 L CB -0.173 41.931 42.059 0.077 0.000 0.992 83 L HN 0.344 nan 8.230 nan 0.000 0.447 84 L N -1.608 119.666 121.223 0.085 0.000 2.640 84 L HA 0.143 4.483 4.340 -0.001 0.000 0.230 84 L C 1.345 178.264 176.870 0.081 0.000 1.123 84 L CA -0.173 54.730 54.840 0.105 0.000 0.900 84 L CB 0.223 42.358 42.059 0.128 0.000 1.146 84 L HN 0.091 nan 8.230 nan 0.000 0.484 85 S N -0.034 115.703 115.700 0.061 0.000 2.584 85 S HA -0.012 4.458 4.470 -0.001 0.000 0.270 85 S C 1.548 176.196 174.600 0.080 0.000 1.346 85 S CA 0.198 58.431 58.200 0.055 0.000 1.018 85 S CB 1.091 64.313 63.200 0.037 0.000 0.899 85 S HN 0.387 nan 8.310 nan 0.000 0.542 86 S N 1.472 117.215 115.700 0.072 0.000 2.453 86 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 86 S C 0.474 175.162 174.600 0.147 0.000 1.005 86 S CA 0.343 58.600 58.200 0.096 0.000 0.949 86 S CB -0.279 62.928 63.200 0.012 0.000 0.774 86 S HN 0.786 nan 8.310 nan 0.000 0.510 87 D N 2.123 122.576 120.400 0.089 0.000 2.316 87 D HA 0.159 4.799 4.640 -0.001 0.000 0.245 87 D C 1.105 177.415 176.300 0.017 0.000 1.171 87 D CA -0.503 53.542 54.000 0.075 0.000 0.856 87 D CB 0.891 41.721 40.800 0.050 0.000 1.090 87 D HN 0.482 nan 8.370 nan 0.000 0.476 88 I N 1.030 121.565 120.570 -0.059 0.000 3.564 88 I HA -0.041 4.129 4.170 -0.001 0.000 0.294 88 I C 1.262 177.181 176.117 -0.329 0.000 1.289 88 I CA -0.158 61.014 61.300 -0.213 0.000 1.325 88 I CB -0.207 37.574 38.000 -0.365 0.000 1.039 88 I HN 0.091 nan 8.210 nan 0.000 0.474 89 T N 2.054 116.445 114.554 -0.272 0.000 2.624 89 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 89 T C 2.181 176.810 174.700 -0.120 0.000 1.041 89 T CA 2.221 64.214 62.100 -0.178 0.000 1.159 89 T CB -0.358 68.544 68.868 0.057 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.434 90 A N 1.246 124.021 122.820 -0.074 0.000 1.883 90 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 90 A C 2.651 180.192 177.584 -0.071 0.000 1.186 90 A CA 2.133 54.139 52.037 -0.051 0.000 0.624 90 A CB -0.970 18.017 19.000 -0.023 0.000 0.822 90 A HN 0.451 nan 8.150 nan 0.000 0.444 91 S N -0.590 115.055 115.700 -0.092 0.000 2.368 91 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 91 S C 1.905 176.410 174.600 -0.158 0.000 1.030 91 S CA 1.401 59.546 58.200 -0.091 0.000 0.999 91 S CB -0.442 62.702 63.200 -0.092 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.976 122.741 119.914 -0.248 0.000 2.295 92 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 92 V C 2.096 178.014 176.094 -0.293 0.000 1.049 92 V CA 1.605 63.703 62.300 -0.337 0.000 1.024 92 V CB -0.777 30.806 31.823 -0.401 0.000 0.648 92 V HN 0.425 nan 8.190 nan 0.000 0.447 93 N N -0.627 117.956 118.700 -0.194 0.000 2.166 93 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 93 N C 1.823 177.255 175.510 -0.130 0.000 1.019 93 N CA 1.723 54.680 53.050 -0.155 0.000 0.856 93 N CB -0.870 37.569 38.487 -0.079 0.000 0.993 93 N HN 0.558 nan 8.380 nan 0.000 0.426 94 c N 0.903 119.443 118.600 -0.100 0.000 2.466 94 c HA 0.178 4.748 4.570 -0.001 0.000 0.278 94 c C 2.767 176.767 174.090 -0.149 0.000 1.288 94 c CA 0.894 57.176 56.329 -0.078 0.000 1.722 94 c CB -1.191 41.305 42.510 -0.024 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.345 123.097 122.820 -0.113 0.000 1.940 95 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 95 A C 2.184 179.751 177.584 -0.028 0.000 1.176 95 A CA 1.823 53.875 52.037 0.024 0.000 0.631 95 A CB -0.576 18.405 19.000 -0.032 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.532 119.730 120.400 -0.230 0.000 2.097 96 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 96 K C 2.150 178.765 176.600 0.026 0.000 1.049 96 K CA 1.665 57.797 56.287 -0.258 0.000 0.933 96 K CB -0.106 32.053 32.500 -0.568 0.000 0.717 96 K HN 0.527 nan 8.250 nan 0.000 0.442 97 K N 1.299 121.671 120.400 -0.046 0.000 2.116 97 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 97 K C 1.909 178.438 176.600 -0.117 0.000 1.052 97 K CA 0.724 57.009 56.287 -0.003 0.000 0.952 97 K CB 0.071 32.594 32.500 0.039 0.000 0.729 97 K HN 0.006 nan 8.250 nan 0.000 0.446 98 I N 0.358 120.676 120.570 -0.419 0.000 2.179 98 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 98 I C 2.187 178.141 176.117 -0.271 0.000 1.088 98 I CA 0.921 61.769 61.300 -0.753 0.000 1.357 98 I CB -0.219 37.095 38.000 -1.144 0.000 1.051 98 I HN 0.050 nan 8.210 nan 0.000 0.409 99 V N -0.089 119.832 119.914 0.012 0.000 2.913 99 V HA -0.163 3.957 4.120 -0.001 0.000 0.260 99 V C 1.989 178.172 176.094 0.148 0.000 1.098 99 V CA 1.898 64.287 62.300 0.149 0.000 1.121 99 V CB -0.093 31.978 31.823 0.414 0.000 0.714 99 V HN 0.366 nan 8.190 nan 0.000 0.487 100 S N -0.640 115.145 115.700 0.142 0.000 2.556 100 S HA 0.001 4.471 4.470 -0.001 0.000 0.216 100 S C 1.366 176.017 174.600 0.085 0.000 0.970 100 S CA 0.551 58.828 58.200 0.127 0.000 0.912 100 S CB 0.054 63.346 63.200 0.153 0.000 0.790 100 S HN 0.742 nan 8.310 nan 0.000 0.504 101 D N 1.301 121.742 120.400 0.068 0.000 2.218 101 D HA 0.017 4.657 4.640 -0.001 0.000 0.204 101 D C 1.535 177.859 176.300 0.041 0.000 0.976 101 D CA 1.570 55.618 54.000 0.080 0.000 0.853 101 D CB -0.051 40.825 40.800 0.127 0.000 0.939 101 D HN 0.462 nan 8.370 nan 0.000 0.481 102 G N -0.775 108.044 108.800 0.032 0.000 3.514 102 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.197 102 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.197 102 G C 0.903 175.817 174.900 0.024 0.000 1.098 102 G CA 0.046 45.160 45.100 0.023 0.000 0.884 102 G HN 0.190 nan 8.290 nan 0.000 0.433 103 N N 1.745 120.449 118.700 0.006 0.000 2.322 103 N HA 0.446 5.185 4.740 -0.001 0.000 0.194 103 N C 1.437 176.964 175.510 0.029 0.000 1.126 103 N CA 1.657 54.717 53.050 0.016 0.000 0.845 103 N CB 0.596 39.076 38.487 -0.010 0.000 0.976 103 N HN 1.236 nan 8.380 nan 0.000 0.475 104 G N 1.355 110.174 108.800 0.031 0.000 2.566 104 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.280 104 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.280 104 G C 0.804 175.587 174.900 -0.195 0.000 1.225 104 G CA 0.339 45.453 45.100 0.024 0.000 0.966 104 G HN 0.229 nan 8.290 nan 0.000 0.560 105 M N 1.552 120.799 119.600 -0.589 0.000 2.659 105 M HA 0.034 4.514 4.480 -0.001 0.000 0.243 105 M C 1.958 178.110 176.300 -0.246 0.000 1.111 105 M CA 0.484 55.298 55.300 -0.810 0.000 1.070 105 M CB -0.360 30.820 32.600 -2.367 0.000 1.525 105 M HN 0.462 nan 8.290 nan 0.000 0.517 106 N N 0.994 119.700 118.700 0.010 0.000 2.520 106 N HA -0.062 4.678 4.740 -0.001 0.000 0.185 106 N C 1.584 177.151 175.510 0.096 0.000 1.068 106 N CA 0.920 54.117 53.050 0.245 0.000 0.911 106 N CB 0.025 38.633 38.487 0.202 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.223 122.989 122.820 -0.090 0.000 2.019 107 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 107 A C 0.702 178.103 177.584 -0.305 0.000 1.164 107 A CA 0.489 52.346 52.037 -0.301 0.000 0.644 107 A CB -0.196 18.410 19.000 -0.657 0.000 0.805 107 A HN 0.277 nan 8.150 nan 0.000 0.449 108 W N 0.535 121.830 121.300 -0.008 0.000 2.357 108 W HA 0.370 5.030 4.660 -0.001 0.000 0.317 108 W C 0.724 177.315 176.519 0.119 0.000 1.101 108 W CA -0.854 56.516 57.345 0.042 0.000 1.380 108 W CB 0.878 30.335 29.460 -0.005 0.000 1.266 108 W HN 0.014 nan 8.180 nan 0.000 0.419 109 V N 3.831 123.888 119.914 0.238 0.000 2.282 109 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 109 V C 2.317 178.505 176.094 0.157 0.000 1.057 109 V CA 2.731 65.129 62.300 0.164 0.000 1.032 109 V CB -1.157 30.728 31.823 0.104 0.000 0.645 109 V HN 0.692 nan 8.190 nan 0.000 0.447 110 A N -1.115 121.815 122.820 0.183 0.000 1.933 110 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 110 A C 1.940 179.595 177.584 0.119 0.000 1.175 110 A CA 1.824 53.931 52.037 0.117 0.000 0.628 110 A CB -0.847 18.247 19.000 0.157 0.000 0.814 110 A HN 0.750 nan 8.150 nan 0.000 0.444 111 W N 0.594 121.922 121.300 0.046 0.000 2.355 111 W HA -0.159 4.501 4.660 -0.000 0.000 0.309 111 W C 2.392 178.909 176.519 -0.004 0.000 1.206 111 W CA 1.960 59.299 57.345 -0.010 0.000 1.284 111 W CB -0.220 29.205 29.460 -0.058 0.000 1.145 111 W HN 0.286 nan 8.180 nan 0.000 0.502 112 R N 0.174 120.749 120.500 0.125 0.000 2.091 112 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 112 R C 1.740 177.917 176.300 -0.206 0.000 1.136 112 R CA 1.980 58.033 56.100 -0.079 0.000 0.959 112 R CB -0.541 29.841 30.300 0.136 0.000 0.856 112 R HN 0.184 nan 8.270 nan 0.000 0.437 113 N N -0.200 118.422 118.700 -0.130 0.000 2.415 113 N HA -0.014 4.726 4.740 -0.001 0.000 0.176 113 N C 0.842 176.220 175.510 -0.220 0.000 1.042 113 N CA 0.792 53.752 53.050 -0.152 0.000 0.902 113 N CB 0.357 38.784 38.487 -0.101 0.000 0.986 113 N HN 0.288 nan 8.380 nan 0.000 0.447 114 R N -1.511 118.825 120.500 -0.273 0.000 2.521 114 R HA 0.335 4.675 4.340 -0.001 0.000 0.289 114 R C 0.817 176.984 176.300 -0.222 0.000 0.936 114 R CA 0.000 55.896 56.100 -0.340 0.000 1.089 114 R CB 0.515 30.405 30.300 -0.683 0.000 1.348 114 R HN 0.105 nan 8.270 nan 0.000 0.536 115 c N 0.367 118.772 118.600 -0.325 0.000 2.553 115 c HA 0.188 4.757 4.570 -0.001 0.000 0.447 115 c C 0.960 174.725 174.090 -0.540 0.000 1.351 115 c CA -0.443 55.688 56.329 -0.329 0.000 2.354 115 c CB 0.152 42.440 42.510 -0.370 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.358 121.123 120.400 -1.058 0.000 2.491 116 K HA 0.289 4.609 4.320 -0.001 0.000 0.279 116 K C 1.136 177.505 176.600 -0.385 0.000 1.026 116 K CA 1.305 57.018 56.287 -0.957 0.000 1.070 116 K CB -0.218 31.604 32.500 -1.130 0.000 0.887 116 K HN 0.683 nan 8.250 nan 0.000 0.481 117 G N 2.517 111.196 108.800 -0.201 0.000 2.184 117 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 117 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 117 G C 0.170 175.038 174.900 -0.054 0.000 0.975 117 G CA 0.723 45.766 45.100 -0.094 0.000 0.642 117 G HN 0.845 nan 8.290 nan 0.000 0.536 118 T N -2.574 111.955 114.554 -0.043 0.000 2.937 118 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 118 T C -0.087 174.652 174.700 0.065 0.000 1.012 118 T CA 0.203 62.313 62.100 0.017 0.000 0.997 118 T CB 2.025 70.924 68.868 0.051 0.000 1.136 118 T HN 0.096 nan 8.240 nan 0.000 0.551 119 D N 1.138 121.583 120.400 0.075 0.000 2.551 119 D HA 0.130 4.770 4.640 -0.001 0.000 0.223 119 D C 1.598 177.989 176.300 0.152 0.000 1.144 119 D CA -0.384 53.665 54.000 0.082 0.000 1.025 119 D CB -0.404 40.418 40.800 0.036 0.000 1.085 119 D HN 0.521 nan 8.370 nan 0.000 0.506 120 V N 1.224 121.272 119.914 0.224 0.000 2.867 120 V HA -0.177 3.943 4.120 -0.001 0.000 0.260 120 V C 2.001 178.304 176.094 0.349 0.000 1.099 120 V CA 1.167 63.705 62.300 0.396 0.000 1.122 120 V CB -0.455 31.557 31.823 0.314 0.000 0.708 120 V HN 0.436 nan 8.190 nan 0.000 0.490 121 Q N 1.479 121.397 119.800 0.195 0.000 2.226 121 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 121 Q C 2.151 178.215 176.000 0.106 0.000 0.975 121 Q CA 2.131 58.022 55.803 0.145 0.000 0.866 121 Q CB -0.385 28.408 28.738 0.092 0.000 0.915 121 Q HN 0.756 nan 8.270 nan 0.000 0.440 122 A N -0.552 122.290 122.820 0.036 0.000 2.070 122 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 122 A C 1.514 178.995 177.584 -0.171 0.000 1.159 122 A CA 0.892 52.863 52.037 -0.109 0.000 0.656 122 A CB -1.065 17.800 19.000 -0.225 0.000 0.800 122 A HN 0.554 nan 8.150 nan 0.000 0.453 123 W N -0.040 121.300 121.300 0.066 0.000 2.699 123 W HA 0.101 4.761 4.660 -0.001 0.000 0.249 123 W C 1.615 178.172 176.519 0.063 0.000 1.280 123 W CA 0.880 58.270 57.345 0.075 0.000 1.345 123 W CB -0.071 29.445 29.460 0.093 0.000 1.128 123 W HN 0.510 nan 8.180 nan 0.000 0.642 124 I N -0.913 119.784 120.570 0.210 0.000 4.154 124 I HA 0.302 4.472 4.170 -0.001 0.000 0.334 124 I C 0.988 177.150 176.117 0.075 0.000 1.371 124 I CA -0.606 60.778 61.300 0.140 0.000 1.110 124 I CB -0.476 37.606 38.000 0.137 0.000 1.085 124 I HN -0.264 nan 8.210 nan 0.000 0.398 125 R N 1.883 122.410 120.500 0.045 0.000 2.623 125 R HA 0.381 4.721 4.340 -0.001 0.000 0.271 125 R C 0.942 177.249 176.300 0.011 0.000 1.043 125 R CA 0.631 56.740 56.100 0.017 0.000 1.083 125 R CB 0.077 30.370 30.300 -0.012 0.000 0.974 125 R HN 0.359 nan 8.270 nan 0.000 0.436 126 G N 1.315 110.121 108.800 0.011 0.000 2.205 126 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.261 126 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.261 126 G C 0.034 174.943 174.900 0.014 0.000 0.980 126 G CA 0.191 45.296 45.100 0.008 0.000 0.632 126 G HN 0.731 nan 8.290 nan 0.000 0.533 127 c N 0.436 119.050 118.600 0.022 0.000 2.463 127 c HA 0.661 5.231 4.570 -0.001 0.000 0.380 127 c C 1.142 175.244 174.090 0.021 0.000 1.264 127 c CA -0.660 55.683 56.329 0.023 0.000 2.161 127 c CB 1.064 43.593 42.510 0.033 0.000 2.515 127 c HN 0.565 nan 8.230 nan 0.000 0.565 128 R N 2.819 123.329 120.500 0.016 0.000 2.408 128 R HA 0.426 4.766 4.340 -0.001 0.000 0.308 128 R C -0.577 175.732 176.300 0.016 0.000 1.210 128 R CA -0.221 55.887 56.100 0.014 0.000 1.115 128 R CB -0.282 30.024 30.300 0.010 0.000 1.127 128 R HN 0.561 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502