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 1raf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 0.137 114.711 114.554 0.033 0.000 2.890 2 T HA 0.628 4.977 4.350 -0.000 0.000 0.295 2 T C -1.010 173.760 174.700 0.116 0.000 0.993 2 T CA -0.344 61.797 62.100 0.067 0.000 0.979 2 T CB 1.286 70.182 68.868 0.048 0.000 0.967 2 T HN 0.433 nan 8.240 nan 0.000 0.441 3 H N 1.126 120.200 119.070 0.007 0.000 3.225 3 H HA 0.232 4.788 4.556 -0.000 0.000 0.205 3 H C 0.373 175.706 175.328 0.008 0.000 1.314 3 H CA -1.142 54.910 56.048 0.007 0.000 1.336 3 H CB -0.161 29.605 29.762 0.007 0.000 2.276 3 H HN 0.811 nan 8.280 nan 0.000 0.535 4 D N 0.622 121.082 120.400 0.100 0.000 6.196 4 D HA -0.479 4.161 4.640 -0.000 0.000 0.245 4 D C 1.697 178.022 176.300 0.041 0.000 2.000 4 D CA 2.534 56.565 54.000 0.051 0.000 0.603 4 D CB -0.157 40.658 40.800 0.024 0.000 0.348 4 D HN 0.877 nan 8.370 nan 0.000 1.183 5 N N -0.829 117.892 118.700 0.036 0.000 1.977 5 N HA -0.472 4.268 4.740 -0.000 0.000 0.143 5 N C 1.338 176.863 175.510 0.026 0.000 0.258 5 N CA 2.325 55.394 53.050 0.032 0.000 1.439 5 N CB -1.201 37.312 38.487 0.044 0.000 1.267 5 N HN 0.460 nan 8.380 nan 0.000 0.420 6 K N 2.105 122.522 120.400 0.029 0.000 2.121 6 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 6 K C 0.953 177.566 176.600 0.023 0.000 1.041 6 K CA 0.384 56.687 56.287 0.026 0.000 0.969 6 K CB -0.448 32.070 32.500 0.029 0.000 0.799 6 K HN 0.518 nan 8.250 nan 0.000 0.456 7 L N 1.656 122.893 121.223 0.024 0.000 2.931 7 L HA -0.228 4.111 4.340 -0.000 0.000 0.514 7 L C 0.228 177.111 176.870 0.020 0.000 1.002 7 L CA 2.172 57.025 54.840 0.021 0.000 1.270 7 L CB -1.463 40.606 42.059 0.018 0.000 1.204 7 L HN 0.782 nan 8.230 nan 0.000 0.600 8 Q N 1.138 120.949 119.800 0.020 0.000 2.411 8 Q HA -0.132 4.208 4.340 -0.000 0.000 0.305 8 Q C 0.607 176.623 176.000 0.026 0.000 1.273 8 Q CA 1.925 57.741 55.803 0.020 0.000 0.895 8 Q CB -2.897 nan 28.738 nan 0.000 1.198 8 Q HN 2.016 nan 8.270 nan 0.000 0.470 9 V N -0.935 118.997 119.914 0.031 0.000 2.780 9 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 9 V C 0.714 176.837 176.094 0.047 0.000 1.168 9 V CA 0.573 62.895 62.300 0.038 0.000 1.305 9 V CB 0.346 32.197 31.823 0.045 0.000 0.858 9 V HN 0.685 nan 8.190 nan 0.000 0.502 10 E N 3.262 123.485 120.200 0.038 0.000 1.842 10 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 10 E C 0.360 176.984 176.600 0.040 0.000 1.171 10 E CA 0.489 56.908 56.400 0.032 0.000 1.127 10 E CB 0.039 29.749 29.700 0.017 0.000 1.100 10 E HN 0.939 nan 8.360 nan 0.000 0.456 11 A N 3.667 126.531 122.820 0.073 0.000 2.258 11 A HA 0.583 4.903 4.320 -0.000 0.000 0.316 11 A C 0.162 177.782 177.584 0.060 0.000 1.279 11 A CA -0.852 51.248 52.037 0.105 0.000 0.876 11 A CB -0.080 19.038 19.000 0.197 0.000 1.170 11 A HN 0.633 nan 8.150 nan 0.000 0.520 12 I N -0.228 120.312 120.570 -0.049 0.000 2.783 12 I HA 0.515 4.685 4.170 -0.000 0.000 0.312 12 I C 0.909 176.769 176.117 -0.429 0.000 0.988 12 I CA -0.916 60.278 61.300 -0.178 0.000 1.182 12 I CB 1.557 39.481 38.000 -0.126 0.000 1.368 12 I HN 0.684 nan 8.210 nan 0.000 0.511 13 K N 2.087 122.126 120.400 -0.601 0.000 2.005 13 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 13 K C 0.495 176.900 176.600 -0.324 0.000 1.044 13 K CA 0.799 56.612 56.287 -0.789 0.000 0.942 13 K CB 0.307 32.447 32.500 -0.602 0.000 0.727 13 K HN 0.627 nan 8.250 nan 0.000 0.439 14 R N -0.958 119.423 120.500 -0.199 0.000 2.621 14 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 14 R C -0.802 175.352 176.300 -0.243 0.000 0.969 14 R CA -0.308 55.738 56.100 -0.091 0.000 0.887 14 R CB 2.216 32.495 30.300 -0.036 0.000 1.180 14 R HN 0.449 nan 8.270 nan 0.000 0.450 15 G N 0.327 108.925 108.800 -0.337 0.000 2.344 15 G HA2 0.142 4.102 3.960 -0.000 0.000 0.282 15 G HA3 0.142 4.102 3.960 -0.000 0.000 0.282 15 G C -1.513 173.224 174.900 -0.272 0.000 1.281 15 G CA -0.749 44.064 45.100 -0.479 0.000 0.877 15 G HN 0.424 nan 8.290 nan 0.000 0.494 16 T N -0.408 114.037 114.554 -0.182 0.000 2.861 16 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 16 T C -0.820 173.860 174.700 -0.034 0.000 1.003 16 T CA -0.558 61.517 62.100 -0.041 0.000 0.977 16 T CB 2.123 70.970 68.868 -0.035 0.000 0.996 16 T HN 0.823 nan 8.240 nan 0.000 0.448 17 V N 3.873 123.787 119.914 -0.000 0.000 2.409 17 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 17 V C -0.293 175.806 176.094 0.009 0.000 1.020 17 V CA -0.830 61.470 62.300 -0.001 0.000 0.848 17 V CB 1.238 33.067 31.823 0.010 0.000 0.990 17 V HN 0.822 nan 8.190 nan 0.000 0.430 18 I N 4.362 124.934 120.570 0.002 0.000 2.304 18 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 18 I C -0.242 175.888 176.117 0.021 0.000 1.018 18 I CA -0.001 61.304 61.300 0.008 0.000 1.260 18 I CB 1.311 39.306 38.000 -0.009 0.000 1.390 18 I HN 0.617 nan 8.210 nan 0.000 0.475 19 D N 4.243 124.668 120.400 0.041 0.000 2.423 19 D HA 0.250 4.889 4.640 -0.000 0.000 0.235 19 D C 0.383 176.746 176.300 0.106 0.000 1.011 19 D CA -0.182 53.852 54.000 0.056 0.000 0.963 19 D CB 0.922 41.755 40.800 0.056 0.000 1.349 19 D HN 0.564 nan 8.370 nan 0.000 0.508 20 H N 1.076 120.154 119.070 0.014 0.000 2.756 20 H HA -0.157 4.399 4.556 -0.000 0.000 0.315 20 H C -0.872 174.469 175.328 0.021 0.000 1.210 20 H CA 0.399 56.457 56.048 0.016 0.000 1.150 20 H CB -1.095 28.675 29.762 0.014 0.000 1.463 20 H HN 0.359 nan 8.280 nan 0.000 0.427 21 I N 2.044 122.569 120.570 -0.075 0.000 2.396 21 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 21 I C -1.082 174.951 176.117 -0.141 0.000 1.056 21 I CA -1.748 59.532 61.300 -0.033 0.000 1.365 21 I CB 0.952 38.953 38.000 0.002 0.000 1.407 21 I HN 0.051 nan 8.210 nan 0.000 0.509 22 P HA -0.229 nan 4.420 nan 0.000 0.240 22 P C -0.054 177.203 177.300 -0.071 0.000 1.179 22 P CA 0.940 63.969 63.100 -0.118 0.000 0.762 22 P CB -0.113 31.605 31.700 0.031 0.000 0.849 23 A N -2.329 120.457 122.820 -0.056 0.000 2.435 23 A HA -0.166 4.153 4.320 -0.000 0.000 0.686 23 A C 0.869 178.464 177.584 0.018 0.000 0.138 23 A CA 0.207 52.232 52.037 -0.020 0.000 0.024 23 A CB -1.749 17.238 19.000 -0.021 0.000 3.974 23 A HN 0.123 nan 8.150 nan 0.000 0.548 24 Q N -1.106 118.714 119.800 0.034 0.000 2.103 24 Q HA -0.306 4.034 4.340 -0.000 0.000 0.178 24 Q C 0.861 176.917 176.000 0.093 0.000 0.636 24 Q CA 2.672 58.512 55.803 0.062 0.000 1.501 24 Q CB -1.274 27.495 28.738 0.051 0.000 1.759 24 Q HN 1.324 nan 8.270 nan 0.000 0.742 25 I N -1.264 119.358 120.570 0.087 0.000 3.226 25 I HA 0.079 4.249 4.170 -0.000 0.000 0.277 25 I C 2.117 178.286 176.117 0.088 0.000 1.243 25 I CA 1.145 62.508 61.300 0.105 0.000 1.459 25 I CB -0.531 37.547 38.000 0.129 0.000 1.093 25 I HN 0.315 nan 8.210 nan 0.000 0.453 26 G N 0.336 109.187 108.800 0.086 0.000 2.513 26 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 26 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 26 G C 1.708 176.677 174.900 0.115 0.000 1.160 26 G CA 0.839 45.992 45.100 0.088 0.000 0.767 26 G HN 0.335 nan 8.290 nan 0.000 0.571 27 F N 1.471 121.420 119.950 -0.002 0.000 2.293 27 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 27 F C 2.689 178.476 175.800 -0.022 0.000 1.089 27 F CA 1.075 59.070 58.000 -0.010 0.000 1.377 27 F CB -0.045 38.948 39.000 -0.012 0.000 1.051 27 F HN 0.059 nan 8.300 nan 0.000 0.511 28 K N 0.158 120.562 120.400 0.007 0.000 2.009 28 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 28 K C 2.074 178.556 176.600 -0.198 0.000 1.049 28 K CA 1.910 58.127 56.287 -0.116 0.000 0.929 28 K CB -0.599 31.847 32.500 -0.091 0.000 0.714 28 K HN 0.295 nan 8.250 nan 0.000 0.440 29 L N 0.925 122.106 121.223 -0.070 0.000 2.042 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 29 L C 2.421 179.329 176.870 0.063 0.000 1.076 29 L CA 1.221 56.130 54.840 0.114 0.000 0.749 29 L CB -0.612 41.494 42.059 0.080 0.000 0.893 29 L HN 0.219 nan 8.230 nan 0.000 0.432 30 L N -1.001 120.142 121.223 -0.133 0.000 2.093 30 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 30 L C 2.666 179.382 176.870 -0.256 0.000 1.085 30 L CA 0.847 55.572 54.840 -0.191 0.000 0.755 30 L CB -0.368 41.509 42.059 -0.304 0.000 0.904 30 L HN 0.217 nan 8.230 nan 0.000 0.435 31 S N 0.320 115.783 115.700 -0.394 0.000 2.326 31 S HA -0.102 4.368 4.470 -0.000 0.000 0.211 31 S C 1.936 176.362 174.600 -0.291 0.000 1.031 31 S CA 0.956 58.946 58.200 -0.349 0.000 0.985 31 S CB -0.562 62.424 63.200 -0.358 0.000 0.961 31 S HN 0.220 nan 8.310 nan 0.000 0.436 32 L N 0.034 121.022 121.223 -0.392 0.000 2.021 32 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 32 L C 1.753 178.214 176.870 -0.682 0.000 1.074 32 L CA 1.547 56.017 54.840 -0.616 0.000 0.760 32 L CB -0.598 40.881 42.059 -0.967 0.000 0.889 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 F N -0.594 119.268 119.950 -0.147 0.000 2.660 33 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 33 F C 0.730 176.482 175.800 -0.081 0.000 1.103 33 F CA -0.555 57.388 58.000 -0.095 0.000 1.340 33 F CB -0.452 38.497 39.000 -0.085 0.000 1.048 33 F HN -0.135 nan 8.300 nan 0.000 0.551 34 K N 0.737 121.123 120.400 -0.023 0.000 3.540 34 K HA -0.223 4.096 4.320 -0.000 0.000 0.274 34 K C 0.682 177.282 176.600 -0.001 0.000 0.890 34 K CA 0.117 56.383 56.287 -0.036 0.000 0.701 34 K CB -1.652 30.827 32.500 -0.035 0.000 1.523 34 K HN 0.456 nan 8.250 nan 0.000 0.450 35 L N -0.568 120.656 121.223 0.002 0.000 2.313 35 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 35 L C 2.447 179.303 176.870 -0.023 0.000 1.119 35 L CA 1.521 56.360 54.840 -0.001 0.000 0.809 35 L CB -0.425 41.633 42.059 -0.003 0.000 0.933 35 L HN 0.592 nan 8.230 nan 0.000 0.449 36 T N -3.459 111.073 114.554 -0.038 0.000 3.148 36 T HA -0.024 4.326 4.350 -0.000 0.000 0.253 36 T C 0.777 175.463 174.700 -0.023 0.000 1.134 36 T CA 0.018 62.100 62.100 -0.030 0.000 1.051 36 T CB -0.293 68.556 68.868 -0.031 0.000 0.959 36 T HN 0.284 nan 8.240 nan 0.000 0.525 37 E N 1.885 122.072 120.200 -0.021 0.000 1.972 37 E HA 0.326 4.676 4.350 -0.000 0.000 0.292 37 E C -0.286 176.306 176.600 -0.014 0.000 1.193 37 E CA -0.282 56.108 56.400 -0.016 0.000 1.228 37 E CB 0.130 29.822 29.700 -0.014 0.000 1.167 37 E HN 0.334 nan 8.360 nan 0.000 0.479 38 T N -0.188 114.356 114.554 -0.016 0.000 2.830 38 T HA 0.098 4.448 4.350 -0.000 0.000 0.322 38 T C -0.709 173.981 174.700 -0.018 0.000 1.501 38 T CA -0.715 61.374 62.100 -0.018 0.000 1.036 38 T CB 1.435 70.287 68.868 -0.025 0.000 1.379 38 T HN 0.042 nan 8.240 nan 0.000 0.493 39 D N 1.287 121.676 120.400 -0.019 0.000 2.349 39 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 39 D C 0.250 176.536 176.300 -0.023 0.000 1.063 39 D CA 0.276 54.266 54.000 -0.017 0.000 0.847 39 D CB 0.679 41.471 40.800 -0.014 0.000 0.933 39 D HN 0.331 nan 8.370 nan 0.000 0.513 40 Q N 0.584 120.365 119.800 -0.032 0.000 2.312 40 Q HA 0.231 4.571 4.340 -0.000 0.000 0.236 40 Q C 0.113 176.089 176.000 -0.041 0.000 0.965 40 Q CA -0.261 55.516 55.803 -0.043 0.000 0.894 40 Q CB 1.184 29.885 28.738 -0.063 0.000 1.225 40 Q HN -0.063 nan 8.270 nan 0.000 0.478 41 R N 1.811 122.285 120.500 -0.044 0.000 2.458 41 R HA 0.166 4.506 4.340 -0.000 0.000 0.303 41 R C -0.741 175.533 176.300 -0.042 0.000 1.013 41 R CA 0.324 56.401 56.100 -0.037 0.000 1.026 41 R CB -0.125 30.153 30.300 -0.037 0.000 0.948 41 R HN 0.551 nan 8.270 nan 0.000 0.417 42 I N 3.135 123.687 120.570 -0.029 0.000 2.646 42 I HA 0.332 4.502 4.170 -0.000 0.000 0.299 42 I C -0.261 175.847 176.117 -0.014 0.000 1.036 42 I CA -0.887 60.397 61.300 -0.027 0.000 1.074 42 I CB 2.432 40.420 38.000 -0.021 0.000 1.258 42 I HN 0.614 nan 8.210 nan 0.000 0.430 43 T N 3.301 117.848 114.554 -0.011 0.000 2.879 43 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 43 T C -0.707 173.996 174.700 0.005 0.000 0.993 43 T CA -0.584 61.515 62.100 -0.001 0.000 0.975 43 T CB 1.499 70.366 68.868 -0.002 0.000 0.981 43 T HN 0.295 nan 8.240 nan 0.000 0.439 44 I N 1.679 122.259 120.570 0.016 0.000 2.603 44 I HA 0.736 4.906 4.170 -0.000 0.000 0.300 44 I C 0.510 176.642 176.117 0.024 0.000 1.017 44 I CA -0.933 60.382 61.300 0.026 0.000 1.098 44 I CB 2.358 40.386 38.000 0.048 0.000 1.279 44 I HN 0.951 nan 8.210 nan 0.000 0.437 45 G N 5.717 114.530 108.800 0.022 0.000 2.683 45 G HA2 0.723 4.683 3.960 -0.000 0.000 0.299 45 G HA3 0.723 4.683 3.960 -0.000 0.000 0.299 45 G C -1.328 173.581 174.900 0.016 0.000 1.432 45 G CA -0.342 44.767 45.100 0.015 0.000 0.978 45 G HN 0.353 nan 8.290 nan 0.000 0.513 46 L N 2.155 123.385 121.223 0.012 0.000 2.322 46 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 46 L C 0.085 176.952 176.870 -0.005 0.000 1.014 46 L CA -0.892 53.953 54.840 0.009 0.000 0.815 46 L CB 1.642 43.708 42.059 0.011 0.000 1.247 46 L HN 0.580 nan 8.230 nan 0.000 0.421 47 N N 2.706 121.400 118.700 -0.010 0.000 2.746 47 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 47 N C -0.907 174.593 175.510 -0.016 0.000 1.055 47 N CA 0.585 53.625 53.050 -0.016 0.000 0.699 47 N CB -1.024 37.453 38.487 -0.017 0.000 0.919 47 N HN 0.461 nan 8.380 nan 0.000 0.548 48 L N 0.437 121.650 121.223 -0.017 0.000 2.360 48 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 48 L C -1.558 175.301 176.870 -0.018 0.000 1.121 48 L CA -1.378 53.454 54.840 -0.014 0.000 0.845 48 L CB 0.186 42.239 42.059 -0.010 0.000 1.143 48 L HN -0.231 nan 8.230 nan 0.000 0.452 49 P HA -0.113 nan 4.420 nan 0.000 0.259 49 P C -0.667 176.626 177.300 -0.011 0.000 1.155 49 P CA 0.710 63.801 63.100 -0.015 0.000 0.759 49 P CB 0.355 32.044 31.700 -0.017 0.000 0.753 50 S N 1.390 117.084 115.700 -0.010 0.000 2.680 50 S HA 0.286 4.756 4.470 -0.000 0.000 0.140 50 S C 1.379 175.981 174.600 0.003 0.000 1.357 50 S CA -0.307 57.893 58.200 0.001 0.000 1.201 50 S CB 0.024 63.226 63.200 0.004 0.000 1.547 50 S HN 0.463 nan 8.310 nan 0.000 0.411 51 G N 3.087 111.882 108.800 -0.008 0.000 2.545 51 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.222 51 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.222 51 G C 1.194 176.098 174.900 0.006 0.000 1.126 51 G CA 1.420 46.515 45.100 -0.008 0.000 0.754 51 G HN 0.879 nan 8.290 nan 0.000 0.583 52 E N -1.049 119.159 120.200 0.014 0.000 2.396 52 E HA -0.028 4.322 4.350 -0.000 0.000 0.200 52 E C 1.476 178.105 176.600 0.049 0.000 1.023 52 E CA 0.875 57.292 56.400 0.028 0.000 0.857 52 E CB -0.064 29.655 29.700 0.031 0.000 0.775 52 E HN 0.418 nan 8.360 nan 0.000 0.525 53 M N -0.053 119.582 119.600 0.059 0.000 4.050 53 M HA 0.209 4.688 4.480 -0.000 0.000 0.524 53 M C 0.643 176.970 176.300 0.045 0.000 1.863 53 M CA 0.463 55.818 55.300 0.092 0.000 0.644 53 M CB 1.428 34.154 32.600 0.209 0.000 1.477 53 M HN 0.317 nan 8.290 nan 0.000 0.570 54 G N 2.571 111.384 108.800 0.023 0.000 4.610 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.323 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.323 54 G C 0.339 175.234 174.900 -0.009 0.000 1.377 54 G CA 0.300 45.403 45.100 0.005 0.000 1.023 54 G HN 0.441 nan 8.290 nan 0.000 0.755 55 R N 0.694 121.181 120.500 -0.022 0.000 2.740 55 R HA 0.637 4.977 4.340 -0.000 0.000 0.273 55 R C -0.221 176.036 176.300 -0.071 0.000 0.998 55 R CA -0.256 55.823 56.100 -0.034 0.000 0.900 55 R CB 2.250 32.534 30.300 -0.026 0.000 1.223 55 R HN 0.858 nan 8.270 nan 0.000 0.466 56 K N 0.067 120.420 120.400 -0.077 0.000 2.428 56 K HA 0.503 4.823 4.320 -0.000 0.000 0.279 56 K C -1.417 175.140 176.600 -0.071 0.000 1.041 56 K CA -0.995 55.216 56.287 -0.127 0.000 0.887 56 K CB 1.477 33.854 32.500 -0.204 0.000 1.535 56 K HN 0.214 nan 8.250 nan 0.000 0.417 57 D N -0.284 120.075 120.400 -0.068 0.000 2.553 57 D HA 0.673 5.313 4.640 -0.000 0.000 0.249 57 D C -1.211 175.080 176.300 -0.015 0.000 1.062 57 D CA -0.518 53.468 54.000 -0.022 0.000 1.085 57 D CB 1.939 42.741 40.800 0.003 0.000 1.350 57 D HN 0.513 nan 8.370 nan 0.000 0.575 58 L N 0.498 121.724 121.223 0.004 0.000 2.705 58 L HA 0.427 4.767 4.340 -0.000 0.000 0.260 58 L C -1.864 175.013 176.870 0.011 0.000 0.921 58 L CA -0.316 54.529 54.840 0.008 0.000 0.948 58 L CB 1.091 43.155 42.059 0.008 0.000 1.427 58 L HN 0.343 nan 8.230 nan 0.000 0.432 59 I N 4.143 124.717 120.570 0.006 0.000 2.474 59 I HA 0.447 4.616 4.170 -0.000 0.000 0.294 59 I C -0.606 175.504 176.117 -0.010 0.000 1.005 59 I CA -0.630 60.670 61.300 -0.000 0.000 1.113 59 I CB 2.004 40.000 38.000 -0.006 0.000 1.289 59 I HN 0.466 nan 8.210 nan 0.000 0.436 60 K N 7.134 127.524 120.400 -0.016 0.000 2.394 60 K HA 0.644 4.964 4.320 -0.000 0.000 0.260 60 K C -1.162 175.409 176.600 -0.048 0.000 0.967 60 K CA -0.405 55.864 56.287 -0.030 0.000 0.855 60 K CB 1.894 34.380 32.500 -0.022 0.000 1.101 60 K HN 0.473 nan 8.250 nan 0.000 0.433 61 I N 2.340 122.867 120.570 -0.073 0.000 2.410 61 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 61 I C -0.042 175.986 176.117 -0.149 0.000 1.009 61 I CA -0.755 60.488 61.300 -0.094 0.000 1.111 61 I CB 1.656 39.602 38.000 -0.091 0.000 1.262 61 I HN 0.452 nan 8.210 nan 0.000 0.443 62 E N 5.846 125.962 120.200 -0.141 0.000 2.313 62 E HA 0.168 4.517 4.350 -0.000 0.000 0.276 62 E C -0.225 176.242 176.600 -0.222 0.000 1.031 62 E CA -0.258 56.035 56.400 -0.178 0.000 0.857 62 E CB 0.536 30.160 29.700 -0.128 0.000 1.040 62 E HN 0.502 nan 8.360 nan 0.000 0.408 63 N N 1.532 120.044 118.700 -0.314 0.000 2.735 63 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 63 N C -1.179 174.093 175.510 -0.397 0.000 1.083 63 N CA 1.097 53.946 53.050 -0.335 0.000 0.703 63 N CB -1.177 37.214 38.487 -0.161 0.000 1.005 63 N HN 0.341 nan 8.380 nan 0.000 0.550 64 T N 0.318 114.510 114.554 -0.605 0.000 2.916 64 T HA 0.603 4.953 4.350 -0.000 0.000 0.298 64 T C -0.747 173.575 174.700 -0.630 0.000 1.031 64 T CA -0.338 61.514 62.100 -0.414 0.000 0.993 64 T CB 1.068 69.803 68.868 -0.222 0.000 1.045 64 T HN 0.049 nan 8.240 nan 0.000 0.454 65 F N 3.501 123.440 119.950 -0.019 0.000 2.564 65 F HA 0.407 4.934 4.527 -0.000 0.000 0.368 65 F C 0.036 175.824 175.800 -0.019 0.000 1.127 65 F CA -1.161 56.827 58.000 -0.020 0.000 1.170 65 F CB 0.896 39.886 39.000 -0.017 0.000 1.397 65 F HN 0.381 nan 8.300 nan 0.000 0.493 66 L N 1.786 123.081 121.223 0.120 0.000 2.281 66 L HA 0.790 5.130 4.340 -0.000 0.000 0.285 66 L C -0.430 176.475 176.870 0.057 0.000 1.074 66 L CA 0.552 55.426 54.840 0.056 0.000 0.817 66 L CB 1.075 43.136 42.059 0.003 0.000 1.168 66 L HN 0.457 nan 8.230 nan 0.000 0.434 67 S N 2.031 117.757 115.700 0.043 0.000 2.638 67 S HA 0.457 4.927 4.470 -0.000 0.000 0.274 67 S C -0.335 174.272 174.600 0.011 0.000 1.157 67 S CA -0.067 58.149 58.200 0.028 0.000 0.826 67 S CB 1.837 65.059 63.200 0.037 0.000 1.139 67 S HN 1.041 nan 8.310 nan 0.000 0.474 68 E N 0.695 120.897 120.200 0.003 0.000 3.871 68 E HA -0.337 4.013 4.350 -0.000 0.000 0.238 68 E C 0.667 177.267 176.600 -0.000 0.000 1.237 68 E CA 1.956 58.356 56.400 -0.000 0.000 2.074 68 E CB -1.425 28.276 29.700 0.002 0.000 1.805 68 E HN 0.868 nan 8.360 nan 0.000 0.314 69 D N 1.467 121.872 120.400 0.007 0.000 2.084 69 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 69 D C 1.875 178.179 176.300 0.006 0.000 0.990 69 D CA 2.058 56.067 54.000 0.015 0.000 0.826 69 D CB -0.529 40.287 40.800 0.026 0.000 0.971 69 D HN 0.430 nan 8.370 nan 0.000 0.453 70 Q N 0.303 120.102 119.800 -0.001 0.000 2.181 70 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 70 Q C 2.544 178.485 176.000 -0.099 0.000 0.980 70 Q CA 1.187 56.971 55.803 -0.032 0.000 0.862 70 Q CB 0.039 28.768 28.738 -0.016 0.000 0.905 70 Q HN 0.234 nan 8.270 nan 0.000 0.429 71 V N 0.572 120.449 119.914 -0.063 0.000 2.346 71 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 71 V C 1.289 177.344 176.094 -0.066 0.000 1.037 71 V CA 1.737 63.994 62.300 -0.072 0.000 1.029 71 V CB -0.352 31.451 31.823 -0.033 0.000 0.663 71 V HN 0.277 nan 8.190 nan 0.000 0.454 72 D N -0.418 119.962 120.400 -0.033 0.000 2.218 72 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 72 D C 2.185 178.484 176.300 -0.002 0.000 0.976 72 D CA 0.949 54.941 54.000 -0.014 0.000 0.853 72 D CB -0.183 40.617 40.800 0.001 0.000 0.939 72 D HN 0.333 nan 8.370 nan 0.000 0.481 73 Q N -0.086 119.709 119.800 -0.008 0.000 2.135 73 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 73 Q C 1.941 177.986 176.000 0.075 0.000 0.981 73 Q CA 0.854 56.691 55.803 0.056 0.000 0.856 73 Q CB -0.184 28.584 28.738 0.050 0.000 0.902 73 Q HN 0.346 nan 8.270 nan 0.000 0.425 74 L N -0.638 120.531 121.223 -0.090 0.000 2.465 74 L HA -0.038 4.301 4.340 -0.000 0.000 0.224 74 L C 2.145 179.075 176.870 0.100 0.000 1.145 74 L CA 0.500 55.327 54.840 -0.023 0.000 0.834 74 L CB -0.628 41.331 42.059 -0.168 0.000 0.944 74 L HN 0.179 nan 8.230 nan 0.000 0.451 75 A N 0.379 123.222 122.820 0.039 0.000 1.986 75 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 75 A C 2.224 179.785 177.584 -0.039 0.000 1.171 75 A CA 1.704 53.743 52.037 0.003 0.000 0.640 75 A CB -0.545 18.444 19.000 -0.018 0.000 0.811 75 A HN 0.356 nan 8.150 nan 0.000 0.451 76 L N -2.337 118.835 121.223 -0.085 0.000 2.291 76 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 76 L C 1.920 178.521 176.870 -0.448 0.000 1.120 76 L CA 1.475 56.129 54.840 -0.310 0.000 0.799 76 L CB -0.281 41.531 42.059 -0.412 0.000 0.925 76 L HN 0.529 nan 8.230 nan 0.000 0.446 77 Y N -1.836 118.509 120.300 0.075 0.000 2.506 77 Y HA 0.434 4.983 4.550 -0.000 0.000 0.287 77 Y C 1.415 177.356 175.900 0.068 0.000 1.147 77 Y CA 0.186 58.339 58.100 0.088 0.000 1.241 77 Y CB -0.105 38.439 38.460 0.140 0.000 1.279 77 Y HN -0.027 nan 8.280 nan 0.000 0.527 78 A N 1.298 124.244 122.820 0.211 0.000 3.204 78 A HA 0.353 4.673 4.320 -0.000 0.000 0.327 78 A C -1.899 175.746 177.584 0.102 0.000 0.998 78 A CA -1.166 50.960 52.037 0.149 0.000 0.891 78 A CB -0.209 18.873 19.000 0.137 0.000 1.061 78 A HN 0.063 nan 8.150 nan 0.000 0.478 79 P HA -0.201 nan 4.420 nan 0.000 0.220 79 P C 0.068 177.377 177.300 0.015 0.000 1.144 79 P CA 1.329 64.441 63.100 0.021 0.000 0.800 79 P CB 0.055 31.753 31.700 -0.003 0.000 0.772 80 Q N -0.206 119.618 119.800 0.041 0.000 2.394 80 Q HA 0.740 5.080 4.340 -0.000 0.000 0.261 80 Q C -1.154 174.903 176.000 0.095 0.000 1.023 80 Q CA -0.989 54.807 55.803 -0.012 0.000 0.720 80 Q CB 2.069 30.722 28.738 -0.141 0.000 1.241 80 Q HN -0.078 nan 8.270 nan 0.000 0.483 81 A N 1.943 124.805 122.820 0.070 0.000 2.455 81 A HA 0.723 5.042 4.320 -0.000 0.000 0.300 81 A C -0.428 177.184 177.584 0.047 0.000 1.040 81 A CA -0.731 51.370 52.037 0.107 0.000 0.697 81 A CB 1.866 20.912 19.000 0.076 0.000 1.265 81 A HN 0.656 nan 8.150 nan 0.000 0.407 82 T N 0.041 114.626 114.554 0.051 0.000 2.756 82 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 82 T C -0.179 174.537 174.700 0.026 0.000 0.985 82 T CA -0.550 61.565 62.100 0.024 0.000 0.955 82 T CB 0.695 69.574 68.868 0.020 0.000 0.930 82 T HN 0.548 nan 8.240 nan 0.000 0.451 83 V N 4.302 124.226 119.914 0.016 0.000 2.732 83 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 83 V C 0.220 176.331 176.094 0.029 0.000 1.060 83 V CA -0.724 61.587 62.300 0.018 0.000 1.038 83 V CB 0.845 32.673 31.823 0.009 0.000 1.003 83 V HN 0.925 nan 8.190 nan 0.000 0.481 84 N N 4.345 123.069 118.700 0.040 0.000 2.410 84 N HA 0.392 5.132 4.740 -0.000 0.000 0.287 84 N C -0.903 174.659 175.510 0.087 0.000 1.044 84 N CA -0.828 52.252 53.050 0.051 0.000 0.881 84 N CB 2.380 40.893 38.487 0.044 0.000 1.405 84 N HN 0.592 nan 8.380 nan 0.000 0.490 85 R N 1.746 122.316 120.500 0.115 0.000 2.543 85 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 85 R C -0.259 176.163 176.300 0.202 0.000 1.067 85 R CA -0.451 55.795 56.100 0.243 0.000 1.142 85 R CB 0.874 31.283 30.300 0.181 0.000 1.110 85 R HN 0.471 nan 8.270 nan 0.000 0.549 86 I N 0.572 121.322 120.570 0.301 0.000 2.644 86 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 86 I C 0.294 176.555 176.117 0.240 0.000 1.180 86 I CA -0.313 61.086 61.300 0.166 0.000 1.040 86 I CB 2.534 40.575 38.000 0.069 0.000 1.255 86 I HN 0.815 nan 8.210 nan 0.000 0.422 87 D N 3.979 124.468 120.400 0.148 0.000 2.470 87 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 87 D C 0.113 176.465 176.300 0.087 0.000 1.054 87 D CA 0.443 54.531 54.000 0.147 0.000 0.896 87 D CB 0.733 41.568 40.800 0.057 0.000 1.118 87 D HN 0.469 nan 8.370 nan 0.000 0.497 88 N N -0.525 118.218 118.700 0.072 0.000 2.616 88 N HA -0.029 4.711 4.740 -0.000 0.000 0.281 88 N C -0.865 174.735 175.510 0.149 0.000 1.145 88 N CA -0.338 52.768 53.050 0.093 0.000 0.919 88 N CB 0.397 38.954 38.487 0.116 0.000 1.509 88 N HN -0.110 nan 8.380 nan 0.000 0.537 89 Y N 0.097 120.421 120.300 0.039 0.000 4.639 89 Y HA -0.321 4.229 4.550 -0.000 0.000 0.205 89 Y C 0.191 176.109 175.900 0.030 0.000 1.021 89 Y CA 2.111 60.230 58.100 0.031 0.000 1.742 89 Y CB -0.785 37.688 38.460 0.022 0.000 1.593 89 Y HN 0.755 nan 8.280 nan 0.000 0.580 90 E N -2.682 117.608 120.200 0.150 0.000 2.407 90 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 90 E C -0.970 175.676 176.600 0.077 0.000 1.012 90 E CA -0.577 55.888 56.400 0.108 0.000 0.800 90 E CB 1.408 31.165 29.700 0.095 0.000 1.276 90 E HN -0.198 nan 8.360 nan 0.000 0.452 91 V N 2.183 122.136 119.914 0.064 0.000 2.703 91 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 91 V C 0.536 176.654 176.094 0.041 0.000 1.063 91 V CA 0.864 63.195 62.300 0.051 0.000 1.240 91 V CB 0.241 32.089 31.823 0.042 0.000 0.845 91 V HN 0.493 nan 8.190 nan 0.000 0.476 92 V N 5.239 125.175 119.914 0.038 0.000 2.778 92 V HA 0.729 4.849 4.120 -0.000 0.000 0.356 92 V C 0.503 176.596 176.094 -0.002 0.000 1.283 92 V CA 0.765 63.072 62.300 0.013 0.000 1.247 92 V CB 0.223 32.050 31.823 0.006 0.000 1.408 92 V HN 1.260 nan 8.190 nan 0.000 0.620 93 G N 1.659 110.465 108.800 0.009 0.000 2.404 93 G HA2 0.056 4.016 3.960 -0.000 0.000 0.230 93 G HA3 0.056 4.016 3.960 -0.000 0.000 0.230 93 G C -1.078 173.832 174.900 0.015 0.000 1.516 93 G CA -0.936 44.165 45.100 0.002 0.000 1.026 93 G HN 0.260 nan 8.290 nan 0.000 0.660 94 K N 0.956 121.363 120.400 0.011 0.000 2.138 94 K HA 0.791 5.111 4.320 -0.000 0.000 0.263 94 K C -0.300 176.303 176.600 0.006 0.000 0.965 94 K CA -0.713 55.582 56.287 0.014 0.000 0.868 94 K CB 1.767 34.273 32.500 0.011 0.000 1.083 94 K HN 0.477 nan 8.250 nan 0.000 0.443 95 S N 1.896 117.599 115.700 0.006 0.000 2.547 95 S HA 0.432 4.902 4.470 -0.000 0.000 0.281 95 S C -1.029 173.570 174.600 -0.003 0.000 1.118 95 S CA -0.924 57.276 58.200 -0.000 0.000 0.947 95 S CB 1.943 65.144 63.200 0.001 0.000 1.053 95 S HN 0.452 nan 8.310 nan 0.000 0.482 96 R N 2.613 123.108 120.500 -0.008 0.000 2.540 96 R HA 0.617 4.956 4.340 -0.000 0.000 0.287 96 R C -2.767 173.525 176.300 -0.013 0.000 0.980 96 R CA -1.949 54.144 56.100 -0.011 0.000 0.966 96 R CB 0.364 30.654 30.300 -0.017 0.000 1.106 96 R HN 0.351 nan 8.270 nan 0.000 0.480 97 P HA 0.125 nan 4.420 nan 0.000 0.271 97 P C -1.095 176.195 177.300 -0.016 0.000 1.226 97 P CA -0.014 63.076 63.100 -0.015 0.000 0.765 97 P CB 0.985 32.676 31.700 -0.014 0.000 0.835 98 S N 2.723 118.414 115.700 -0.015 0.000 2.565 98 S HA 0.350 4.819 4.470 -0.000 0.000 0.290 98 S C 0.062 174.654 174.600 -0.014 0.000 1.150 98 S CA -0.871 57.320 58.200 -0.015 0.000 1.058 98 S CB 1.000 64.193 63.200 -0.011 0.000 1.032 98 S HN 0.359 nan 8.310 nan 0.000 0.510 99 L N 4.778 125.990 121.223 -0.019 0.000 2.462 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 99 L C -1.710 175.159 176.870 -0.003 0.000 1.166 99 L CA -0.943 53.886 54.840 -0.020 0.000 0.880 99 L CB -0.090 41.948 42.059 -0.034 0.000 1.142 99 L HN 0.475 nan 8.230 nan 0.000 0.473 100 P HA 0.188 nan 4.420 nan 0.000 0.317 100 P C -0.172 177.144 177.300 0.026 0.000 1.307 100 P CA -0.286 62.827 63.100 0.023 0.000 0.749 100 P CB 0.849 32.572 31.700 0.039 0.000 1.377 101 E N -1.043 119.175 120.200 0.031 0.000 2.086 101 E HA 0.054 4.404 4.350 -0.000 0.000 0.190 101 E C 0.908 177.535 176.600 0.046 0.000 0.975 101 E CA 0.978 57.396 56.400 0.030 0.000 0.813 101 E CB 0.267 29.981 29.700 0.023 0.000 0.768 101 E HN 0.232 nan 8.360 nan 0.000 0.457 102 R N -0.752 119.783 120.500 0.059 0.000 2.774 102 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 102 R C -1.404 174.962 176.300 0.109 0.000 1.000 102 R CA -0.647 55.502 56.100 0.082 0.000 0.906 102 R CB 1.314 31.650 30.300 0.061 0.000 1.227 102 R HN -0.048 nan 8.270 nan 0.000 0.468 103 I N 1.973 122.636 120.570 0.155 0.000 2.439 103 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 103 I C -0.762 175.477 176.117 0.203 0.000 1.021 103 I CA -0.562 60.845 61.300 0.178 0.000 1.091 103 I CB 1.899 40.004 38.000 0.176 0.000 1.242 103 I HN 0.406 nan 8.210 nan 0.000 0.439 104 D N 5.394 125.896 120.400 0.171 0.000 2.272 104 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 104 D C 0.335 176.724 176.300 0.149 0.000 0.990 104 D CA -0.201 53.891 54.000 0.153 0.000 0.931 104 D CB 1.744 42.610 40.800 0.110 0.000 1.195 104 D HN 0.605 nan 8.370 nan 0.000 0.477 105 N N -0.908 117.874 118.700 0.136 0.000 1.771 105 N HA -0.208 4.532 4.740 -0.000 0.000 0.215 105 N C 0.003 175.552 175.510 0.065 0.000 0.901 105 N CA 1.012 54.117 53.050 0.091 0.000 4.070 105 N CB -0.603 37.915 38.487 0.052 0.000 0.698 105 N HN 0.231 nan 8.380 nan 0.000 0.274 106 V N 2.931 122.870 119.914 0.042 0.000 2.318 106 V HA 0.647 4.767 4.120 -0.000 0.000 0.271 106 V C 0.256 176.382 176.094 0.053 0.000 1.030 106 V CA 0.040 62.311 62.300 -0.048 0.000 0.844 106 V CB 0.499 32.176 31.823 -0.243 0.000 1.015 106 V HN 0.263 nan 8.190 nan 0.000 0.460 107 L N 4.485 125.747 121.223 0.064 0.000 3.920 107 L HA 0.195 4.535 4.340 -0.000 0.000 0.202 107 L C -1.576 175.372 176.870 0.129 0.000 1.027 107 L CA -0.597 54.272 54.840 0.047 0.000 1.033 107 L CB 1.381 43.412 42.059 -0.046 0.000 1.371 107 L HN 0.271 nan 8.230 nan 0.000 0.374 108 V N 0.543 120.513 119.914 0.093 0.000 2.760 108 V HA 0.317 4.436 4.120 -0.000 0.000 0.309 108 V C -0.337 175.925 176.094 0.279 0.000 1.077 108 V CA -0.710 61.714 62.300 0.207 0.000 0.910 108 V CB 2.172 34.058 31.823 0.104 0.000 1.008 108 V HN 0.875 nan 8.190 nan 0.000 0.424 109 C N 7.192 126.752 119.300 0.433 0.000 2.651 109 C HA 0.237 4.697 4.460 -0.000 0.000 0.410 109 C C -0.469 174.589 174.990 0.114 0.000 1.372 109 C CA -0.862 58.376 59.018 0.367 0.000 1.707 109 C CB 0.251 28.088 27.740 0.162 0.000 2.501 109 C HN 0.832 nan 8.230 nan 0.000 0.598 110 P HA -0.137 nan 4.420 nan 0.000 0.217 110 P C 0.196 177.420 177.300 -0.126 0.000 1.148 110 P CA 1.150 64.047 63.100 -0.339 0.000 0.834 110 P CB -0.164 31.057 31.700 -0.798 0.000 0.783 111 N N -0.368 118.302 118.700 -0.051 0.000 2.416 111 N HA -0.022 4.718 4.740 -0.000 0.000 0.271 111 N C 0.940 176.598 175.510 0.245 0.000 1.245 111 N CA 0.338 53.482 53.050 0.158 0.000 0.940 111 N CB 0.006 38.648 38.487 0.258 0.000 1.175 111 N HN -0.012 nan 8.380 nan 0.000 0.483 112 S N 2.545 118.358 115.700 0.189 0.000 2.447 112 S HA -0.122 4.347 4.470 -0.000 0.000 0.233 112 S C 1.340 176.072 174.600 0.219 0.000 1.006 112 S CA 0.612 58.936 58.200 0.207 0.000 0.957 112 S CB -0.113 63.127 63.200 0.068 0.000 0.773 112 S HN 0.596 nan 8.310 nan 0.000 0.507 113 N N 0.567 119.350 118.700 0.138 0.000 2.398 113 N HA 0.129 4.869 4.740 -0.000 0.000 0.188 113 N C -0.005 175.532 175.510 0.046 0.000 1.122 113 N CA -0.205 52.899 53.050 0.089 0.000 0.866 113 N CB -0.158 38.369 38.487 0.066 0.000 0.970 113 N HN 0.516 nan 8.380 nan 0.000 0.462 114 C N 0.255 119.557 119.300 0.004 0.000 2.653 114 C HA 0.137 4.597 4.460 -0.000 0.000 0.421 114 C C 2.182 177.050 174.990 -0.204 0.000 1.334 114 C CA -0.734 58.217 59.018 -0.111 0.000 1.885 114 C CB -1.009 26.612 27.740 -0.199 0.000 2.645 114 C HN 0.448 nan 8.230 nan 0.000 0.601 115 I N 4.863 125.331 120.570 -0.170 0.000 2.614 115 I HA -0.086 4.084 4.170 -0.000 0.000 0.258 115 I C 2.516 178.456 176.117 -0.294 0.000 1.189 115 I CA 2.141 63.327 61.300 -0.190 0.000 1.462 115 I CB -0.290 37.609 38.000 -0.167 0.000 1.092 115 I HN 0.906 nan 8.210 nan 0.000 0.442 116 S N -1.209 114.231 115.700 -0.434 0.000 2.465 116 S HA -0.258 4.212 4.470 -0.000 0.000 0.241 116 S C 1.878 176.346 174.600 -0.221 0.000 1.000 116 S CA 1.401 59.352 58.200 -0.415 0.000 0.964 116 S CB -1.185 61.812 63.200 -0.339 0.000 0.763 116 S HN 0.676 nan 8.310 nan 0.000 0.512 117 H N 1.098 120.123 119.070 -0.076 0.000 2.363 117 H HA 0.284 4.840 4.556 -0.000 0.000 0.301 117 H C 2.289 177.589 175.328 -0.048 0.000 1.074 117 H CA 0.913 56.934 56.048 -0.045 0.000 1.354 117 H CB -0.076 29.669 29.762 -0.028 0.000 1.397 117 H HN 0.598 nan 8.280 nan 0.000 0.516 118 A N 0.277 123.131 122.820 0.057 0.000 2.308 118 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 118 A C 0.320 177.890 177.584 -0.022 0.000 1.216 118 A CA 0.072 52.118 52.037 0.015 0.000 0.864 118 A CB 0.438 19.442 19.000 0.008 0.000 0.902 118 A HN 0.140 nan 8.150 nan 0.000 0.499 119 E N 0.336 120.502 120.200 -0.057 0.000 2.235 119 E HA 0.321 4.670 4.350 -0.000 0.000 0.265 119 E C -2.540 174.020 176.600 -0.066 0.000 0.940 119 E CA -2.259 54.094 56.400 -0.078 0.000 0.819 119 E CB 1.030 30.646 29.700 -0.139 0.000 1.206 119 E HN 0.010 nan 8.360 nan 0.000 0.409 120 P HA 0.083 nan 4.420 nan 0.000 0.232 120 P C -0.268 177.014 177.300 -0.030 0.000 1.738 120 P CA 0.200 63.282 63.100 -0.030 0.000 0.948 120 P CB 0.016 31.704 31.700 -0.019 0.000 1.943 121 V N 1.089 120.973 119.914 -0.049 0.000 2.864 121 V HA 0.452 4.572 4.120 -0.000 0.000 0.314 121 V C -0.209 175.895 176.094 0.017 0.000 1.073 121 V CA -0.645 61.634 62.300 -0.035 0.000 0.956 121 V CB 2.572 34.278 31.823 -0.195 0.000 1.023 121 V HN 0.356 nan 8.190 nan 0.000 0.435 122 S N 3.483 119.229 115.700 0.077 0.000 2.442 122 S HA 0.551 5.020 4.470 -0.000 0.000 0.297 122 S C -0.009 174.681 174.600 0.149 0.000 1.131 122 S CA -0.245 58.009 58.200 0.090 0.000 1.092 122 S CB 1.242 64.488 63.200 0.076 0.000 0.998 122 S HN 1.267 nan 8.310 nan 0.000 0.478 123 S N 2.419 118.208 115.700 0.149 0.000 2.569 123 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 123 S C 0.086 174.778 174.600 0.153 0.000 1.353 123 S CA -0.516 57.795 58.200 0.184 0.000 1.023 123 S CB 0.668 64.023 63.200 0.258 0.000 0.876 123 S HN 0.972 nan 8.310 nan 0.000 0.540 124 S N 1.077 116.787 115.700 0.016 0.000 2.603 124 S HA 0.658 5.128 4.470 -0.000 0.000 0.274 124 S C -1.807 172.709 174.600 -0.140 0.000 1.168 124 S CA -0.743 57.465 58.200 0.013 0.000 0.963 124 S CB 0.181 63.344 63.200 -0.061 0.000 1.078 124 S HN 0.584 nan 8.310 nan 0.000 0.477 125 F N 2.187 122.163 119.950 0.044 0.000 2.551 125 F HA 0.778 5.305 4.527 -0.000 0.000 0.316 125 F C 0.394 176.216 175.800 0.037 0.000 1.089 125 F CA -0.646 57.385 58.000 0.052 0.000 0.915 125 F CB 2.089 41.140 39.000 0.085 0.000 1.186 125 F HN 0.677 nan 8.300 nan 0.000 0.456 126 A N 2.209 125.146 122.820 0.196 0.000 2.305 126 A HA 0.754 5.074 4.320 -0.000 0.000 0.322 126 A C -1.049 176.617 177.584 0.136 0.000 1.187 126 A CA -0.623 51.483 52.037 0.115 0.000 0.825 126 A CB 0.745 19.779 19.000 0.056 0.000 1.164 126 A HN 0.533 nan 8.150 nan 0.000 0.498 127 V N 2.732 122.703 119.914 0.095 0.000 2.439 127 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 127 V C 0.375 176.497 176.094 0.048 0.000 1.039 127 V CA -0.393 61.950 62.300 0.073 0.000 0.913 127 V CB 1.240 33.094 31.823 0.051 0.000 0.983 127 V HN 0.919 nan 8.190 nan 0.000 0.460 128 R N 3.217 123.743 120.500 0.043 0.000 2.512 128 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 128 R C -0.708 175.605 176.300 0.021 0.000 1.097 128 R CA -0.886 55.231 56.100 0.028 0.000 0.940 128 R CB 1.051 31.369 30.300 0.030 0.000 1.198 128 R HN 0.616 nan 8.270 nan 0.000 0.429 129 K N 3.331 123.734 120.400 0.004 0.000 2.095 129 K HA 0.077 4.397 4.320 -0.000 0.000 0.258 129 K C -0.454 176.149 176.600 0.004 0.000 1.120 129 K CA -0.192 56.090 56.287 -0.008 0.000 1.026 129 K CB 0.233 32.721 32.500 -0.019 0.000 1.256 129 K HN 0.239 nan 8.250 nan 0.000 0.360 130 R N 3.806 124.317 120.500 0.018 0.000 2.419 130 R HA 0.283 4.623 4.340 -0.000 0.000 0.305 130 R C -0.768 175.542 176.300 0.017 0.000 1.242 130 R CA -0.707 55.404 56.100 0.018 0.000 1.105 130 R CB -0.926 29.389 30.300 0.025 0.000 1.116 130 R HN 0.650 nan 8.270 nan 0.000 0.523 131 A N 4.274 127.098 122.820 0.008 0.000 2.378 131 A HA -0.134 4.186 4.320 -0.000 0.000 0.304 131 A C 0.773 178.363 177.584 0.010 0.000 0.981 131 A CA 1.659 53.698 52.037 0.004 0.000 1.200 131 A CB -0.821 18.180 19.000 0.002 0.000 0.776 131 A HN 1.058 nan 8.150 nan 0.000 0.414 132 N N -0.399 118.309 118.700 0.013 0.000 2.459 132 N HA -0.138 4.602 4.740 -0.000 0.000 0.255 132 N C -0.298 175.232 175.510 0.033 0.000 1.648 132 N CA 0.798 53.861 53.050 0.022 0.000 3.273 132 N CB -0.492 38.011 38.487 0.026 0.000 1.521 132 N HN 0.766 nan 8.380 nan 0.000 1.136 133 D N 0.871 121.304 120.400 0.055 0.000 2.616 133 D HA 0.467 5.107 4.640 -0.000 0.000 0.260 133 D C -0.458 175.880 176.300 0.064 0.000 1.158 133 D CA -0.321 53.744 54.000 0.108 0.000 1.085 133 D CB 0.871 41.776 40.800 0.175 0.000 1.222 133 D HN 0.366 nan 8.370 nan 0.000 0.626 134 I N 0.177 120.831 120.570 0.139 0.000 2.410 134 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 134 I C -0.297 175.955 176.117 0.225 0.000 1.009 134 I CA -0.947 60.398 61.300 0.076 0.000 1.111 134 I CB 1.639 39.524 38.000 -0.191 0.000 1.262 134 I HN 0.513 nan 8.210 nan 0.000 0.443 135 A N 7.796 130.692 122.820 0.126 0.000 2.304 135 A HA 0.850 5.170 4.320 -0.000 0.000 0.301 135 A C -0.693 176.970 177.584 0.132 0.000 1.132 135 A CA -0.410 51.701 52.037 0.123 0.000 0.819 135 A CB 0.730 19.775 19.000 0.075 0.000 1.094 135 A HN 0.709 nan 8.150 nan 0.000 0.492 136 L N 2.142 123.472 121.223 0.178 0.000 2.343 136 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 136 L C 0.041 177.148 176.870 0.395 0.000 0.996 136 L CA -0.424 54.571 54.840 0.258 0.000 0.831 136 L CB 1.768 43.918 42.059 0.152 0.000 1.232 136 L HN 0.721 nan 8.230 nan 0.000 0.413 137 K N 2.422 123.015 120.400 0.321 0.000 2.211 137 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 137 K C -0.648 176.041 176.600 0.148 0.000 1.024 137 K CA -0.472 55.942 56.287 0.211 0.000 0.887 137 K CB 1.582 34.126 32.500 0.074 0.000 1.084 137 K HN 0.654 nan 8.250 nan 0.000 0.463 138 C N 4.764 124.070 119.300 0.009 0.000 2.637 138 C HA 0.093 4.553 4.460 -0.000 0.000 0.418 138 C C 1.909 176.719 174.990 -0.300 0.000 1.319 138 C CA -0.098 58.646 59.018 -0.456 0.000 1.949 138 C CB -0.119 27.476 27.740 -0.241 0.000 2.639 138 C HN 1.065 nan 8.230 nan 0.000 0.594 139 K N 2.916 123.060 120.400 -0.428 0.000 2.103 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 139 K C 0.807 177.118 176.600 -0.482 0.000 1.048 139 K CA 2.207 58.218 56.287 -0.459 0.000 0.930 139 K CB -0.112 32.006 32.500 -0.636 0.000 0.716 139 K HN 0.890 nan 8.250 nan 0.000 0.444 140 Y N -0.239 119.969 120.300 -0.155 0.000 2.222 140 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 140 Y C 2.727 178.579 175.900 -0.079 0.000 1.123 140 Y CA 0.878 58.913 58.100 -0.109 0.000 1.120 140 Y CB -0.715 37.670 38.460 -0.124 0.000 1.060 140 Y HN 0.330 nan 8.280 nan 0.000 0.508 141 C N -0.219 119.141 119.300 0.100 0.000 2.481 141 C HA 0.123 4.583 4.460 -0.000 0.000 0.275 141 C C 1.013 176.020 174.990 0.028 0.000 1.419 141 C CA 0.317 59.374 59.018 0.066 0.000 1.773 141 C CB -1.076 26.719 27.740 0.092 0.000 1.862 141 C HN 0.697 nan 8.230 nan 0.000 0.530 142 E N -0.740 119.457 120.200 -0.006 0.000 3.286 142 E HA -0.212 4.138 4.350 -0.000 0.000 0.292 142 E C -0.303 176.273 176.600 -0.041 0.000 0.928 142 E CA 0.716 57.097 56.400 -0.033 0.000 0.982 142 E CB -1.168 28.511 29.700 -0.035 0.000 1.500 142 E HN 0.703 nan 8.360 nan 0.000 0.441 143 K N 1.226 121.613 120.400 -0.021 0.000 2.205 143 K HA 0.273 4.593 4.320 -0.000 0.000 0.279 143 K C -0.288 176.119 176.600 -0.323 0.000 1.027 143 K CA -0.107 56.069 56.287 -0.184 0.000 0.932 143 K CB 1.038 33.475 32.500 -0.106 0.000 1.032 143 K HN 0.089 nan 8.250 nan 0.000 0.466 144 E N 3.242 123.142 120.200 -0.500 0.000 2.134 144 E HA 0.295 4.645 4.350 -0.000 0.000 0.278 144 E C -1.168 175.098 176.600 -0.556 0.000 0.959 144 E CA -0.473 55.722 56.400 -0.342 0.000 0.783 144 E CB 0.510 30.109 29.700 -0.168 0.000 1.095 144 E HN 0.311 nan 8.360 nan 0.000 0.399 145 F N 1.130 121.138 119.950 0.096 0.000 2.593 145 F HA 0.273 4.800 4.527 -0.000 0.000 0.320 145 F C 0.556 176.364 175.800 0.014 0.000 1.060 145 F CA -1.083 56.948 58.000 0.051 0.000 0.940 145 F CB 1.682 40.715 39.000 0.055 0.000 1.268 145 F HN 0.284 nan 8.300 nan 0.000 0.475 146 S N 0.967 116.761 115.700 0.157 0.000 2.562 146 S HA 0.019 4.489 4.470 -0.000 0.000 0.281 146 S C 1.251 175.793 174.600 -0.098 0.000 1.333 146 S CA -0.408 57.802 58.200 0.016 0.000 1.052 146 S CB 0.279 63.448 63.200 -0.050 0.000 0.884 146 S HN 0.822 nan 8.310 nan 0.000 0.506 147 H N 3.479 122.554 119.070 0.009 0.000 2.518 147 H HA -0.019 4.537 4.556 -0.000 0.000 0.289 147 H C 0.994 176.286 175.328 -0.060 0.000 1.051 147 H CA 1.266 57.287 56.048 -0.046 0.000 1.280 147 H CB -0.540 29.179 29.762 -0.073 0.000 1.380 147 H HN 0.594 nan 8.280 nan 0.000 0.566 148 N N 0.849 119.094 118.700 -0.758 0.000 2.300 148 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 148 N C 2.082 177.478 175.510 -0.191 0.000 1.016 148 N CA 0.836 53.655 53.050 -0.386 0.000 0.876 148 N CB 0.021 38.318 38.487 -0.317 0.000 0.979 148 N HN 0.216 nan 8.380 nan 0.000 0.432 149 V N 0.718 120.547 119.914 -0.143 0.000 2.427 149 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 149 V C 2.296 178.311 176.094 -0.131 0.000 1.051 149 V CA 1.058 63.308 62.300 -0.084 0.000 1.048 149 V CB -0.284 31.541 31.823 0.004 0.000 0.666 149 V HN 0.048 nan 8.190 nan 0.000 0.456 150 V N -0.477 119.342 119.914 -0.159 0.000 2.407 150 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 150 V C 2.143 178.145 176.094 -0.152 0.000 1.041 150 V CA 1.359 63.530 62.300 -0.215 0.000 1.040 150 V CB -0.494 31.138 31.823 -0.318 0.000 0.671 150 V HN 0.420 nan 8.190 nan 0.000 0.455 151 L N -0.046 121.108 121.223 -0.116 0.000 2.465 151 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 151 L C 2.379 179.236 176.870 -0.022 0.000 1.145 151 L CA 0.827 55.640 54.840 -0.046 0.000 0.834 151 L CB -0.611 41.429 42.059 -0.032 0.000 0.944 151 L HN 0.373 nan 8.230 nan 0.000 0.451 152 A N -0.169 122.621 122.820 -0.049 0.000 1.908 152 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 152 A C 0.639 178.197 177.584 -0.043 0.000 1.378 152 A CA 1.031 53.047 52.037 -0.034 0.000 0.613 152 A CB -0.014 18.962 19.000 -0.042 0.000 1.053 152 A HN 0.471 nan 8.150 nan 0.000 0.484 153 N N 0.000 118.659 118.700 -0.068 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 153 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667