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 3igr_1_B DATA FIRST_RESID 2 DATA SEQUENCE DVSFEFEHYQ VRLIKSSDAV TIANYFXRNR HHLAPWEPKR SHAFFTPEGW DATA SEQUENCE KQRLLQLVEL HKHNLAFYFV VVDKNEHKII GTVSYSNITR FPFHAGHVGY DATA SEQUENCE SLDSEYQGKG IXRRAVNVTI DWXFKAQNLH RIXAAYIPRN EKSAKVLAAL DATA SEQUENCE GFVKEGEAKK YLYINGAWED HILTSKINDD WKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.230 176.300 -0.116 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 2 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 3 V N 0.341 120.157 119.914 -0.163 0.000 2.452 3 V HA 0.411 4.530 4.120 -0.002 0.000 0.286 3 V C 0.412 176.226 176.094 -0.466 0.000 0.995 3 V CA 0.706 62.770 62.300 -0.393 0.000 1.116 3 V CB -0.380 31.118 31.823 -0.543 0.000 0.954 3 V HN 0.661 nan 8.190 nan 0.000 0.473 4 S N 5.547 120.823 115.700 -0.706 0.000 2.546 4 S HA 0.812 5.281 4.470 -0.002 0.000 0.272 4 S C -1.289 172.862 174.600 -0.748 0.000 1.140 4 S CA -0.548 57.331 58.200 -0.534 0.000 0.920 4 S CB 0.986 64.039 63.200 -0.244 0.000 1.083 4 S HN 0.369 nan 8.310 nan 0.000 0.476 5 F N 2.031 121.973 119.950 -0.013 0.000 2.556 5 F HA 0.588 5.114 4.527 -0.002 0.000 0.314 5 F C 0.326 176.153 175.800 0.045 0.000 1.106 5 F CA -0.612 57.402 58.000 0.023 0.000 0.911 5 F CB 2.035 41.046 39.000 0.018 0.000 1.190 5 F HN 0.469 nan 8.300 nan 0.000 0.448 6 E N 3.012 123.353 120.200 0.235 0.000 2.266 6 E HA 0.667 5.016 4.350 -0.002 0.000 0.268 6 E C -1.584 175.149 176.600 0.221 0.000 0.879 6 E CA -0.962 55.498 56.400 0.099 0.000 0.762 6 E CB 3.062 32.776 29.700 0.024 0.000 1.199 6 E HN 0.490 nan 8.360 nan 0.000 0.422 7 F N -0.837 119.160 119.950 0.078 0.000 2.628 7 F HA 0.445 4.970 4.527 -0.002 0.000 0.309 7 F C 0.356 176.207 175.800 0.086 0.000 1.108 7 F CA -0.867 57.174 58.000 0.067 0.000 0.971 7 F CB 0.935 39.962 39.000 0.046 0.000 1.279 7 F HN 0.523 nan 8.300 nan 0.000 0.441 8 E N 0.897 121.195 120.200 0.164 0.000 3.289 8 E HA -0.321 4.028 4.350 -0.002 0.000 0.386 8 E C 0.100 176.648 176.600 -0.086 0.000 1.526 8 E CA 1.923 58.370 56.400 0.079 0.000 1.519 8 E CB -1.036 28.770 29.700 0.175 0.000 1.657 8 E HN 1.019 nan 8.360 nan 0.000 0.479 9 H N 0.230 119.085 119.070 -0.359 0.000 2.472 9 H HA 0.363 4.918 4.556 -0.002 0.000 0.287 9 H C -0.612 174.258 175.328 -0.763 0.000 1.112 9 H CA -0.189 55.551 56.048 -0.513 0.000 1.021 9 H CB -0.225 29.247 29.762 -0.484 0.000 1.635 9 H HN 0.213 nan 8.280 nan 0.000 0.559 10 Y N 0.912 120.889 120.300 -0.539 0.000 2.549 10 Y HA 0.420 4.969 4.550 -0.003 0.000 0.339 10 Y C 0.194 175.779 175.900 -0.526 0.000 1.053 10 Y CA -1.068 56.664 58.100 -0.613 0.000 1.105 10 Y CB 2.154 40.052 38.460 -0.937 0.000 1.258 10 Y HN 0.160 nan 8.280 nan 0.000 0.478 11 Q N 1.381 121.074 119.800 -0.177 0.000 2.323 11 Q HA 0.673 5.012 4.340 -0.002 0.000 0.271 11 Q C -2.152 173.832 176.000 -0.026 0.000 1.048 11 Q CA -0.773 54.970 55.803 -0.101 0.000 0.792 11 Q CB 2.079 30.780 28.738 -0.063 0.000 1.280 11 Q HN 0.630 nan 8.270 nan 0.000 0.441 12 V N 5.017 124.981 119.914 0.082 0.000 2.370 12 V HA 0.647 4.766 4.120 -0.002 0.000 0.283 12 V C -0.385 175.859 176.094 0.250 0.000 1.023 12 V CA -0.436 61.970 62.300 0.177 0.000 0.857 12 V CB 1.125 33.085 31.823 0.228 0.000 0.985 12 V HN 0.862 nan 8.190 nan 0.000 0.443 13 R N 3.866 124.528 120.500 0.268 0.000 2.752 13 R HA 0.690 5.029 4.340 -0.002 0.000 0.271 13 R C -1.553 174.866 176.300 0.199 0.000 1.026 13 R CA -1.115 55.117 56.100 0.220 0.000 0.901 13 R CB 1.328 31.645 30.300 0.028 0.000 1.243 13 R HN 0.417 nan 8.270 nan 0.000 0.463 14 L N 1.864 123.046 121.223 -0.069 0.000 2.453 14 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 14 L C 0.760 177.568 176.870 -0.103 0.000 1.182 14 L CA -0.350 54.324 54.840 -0.278 0.000 0.858 14 L CB 0.480 42.293 42.059 -0.409 0.000 1.120 14 L HN 0.540 nan 8.230 nan 0.000 0.474 15 I N 3.502 124.055 120.570 -0.029 0.000 2.813 15 I HA -0.009 4.160 4.170 -0.002 0.000 0.287 15 I C 0.117 176.204 176.117 -0.049 0.000 1.196 15 I CA 0.380 61.680 61.300 -0.000 0.000 1.421 15 I CB 0.296 38.337 38.000 0.068 0.000 1.365 15 I HN 0.625 nan 8.210 nan 0.000 0.591 16 K N 3.759 124.132 120.400 -0.045 0.000 2.352 16 K HA 0.296 4.615 4.320 -0.002 0.000 0.240 16 K C 0.902 177.490 176.600 -0.020 0.000 1.017 16 K CA -0.286 55.977 56.287 -0.040 0.000 0.851 16 K CB 1.744 34.220 32.500 -0.041 0.000 1.261 16 K HN 0.644 nan 8.250 nan 0.000 0.451 17 S N -0.438 115.257 115.700 -0.008 0.000 2.382 17 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 17 S C 1.763 176.364 174.600 0.001 0.000 1.027 17 S CA 1.725 59.929 58.200 0.007 0.000 0.991 17 S CB -0.553 62.653 63.200 0.010 0.000 0.823 17 S HN 0.641 nan 8.310 nan 0.000 0.469 18 S N 1.450 117.143 115.700 -0.011 0.000 2.547 18 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 18 S C 0.820 175.403 174.600 -0.028 0.000 0.980 18 S CA 0.733 58.924 58.200 -0.016 0.000 0.941 18 S CB -0.459 62.729 63.200 -0.019 0.000 0.763 18 S HN 0.450 nan 8.310 nan 0.000 0.532 19 D N 1.689 122.066 120.400 -0.039 0.000 2.336 19 D HA 0.330 4.969 4.640 -0.002 0.000 0.229 19 D C 1.875 178.124 176.300 -0.085 0.000 1.061 19 D CA 0.644 54.601 54.000 -0.072 0.000 0.875 19 D CB -0.055 40.686 40.800 -0.098 0.000 0.904 19 D HN 0.529 nan 8.370 nan 0.000 0.525 20 A N 0.452 123.254 122.820 -0.029 0.000 1.892 20 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 20 A C 2.411 179.976 177.584 -0.031 0.000 1.188 20 A CA 1.347 53.390 52.037 0.011 0.000 0.631 20 A CB -0.642 18.393 19.000 0.059 0.000 0.822 20 A HN 0.184 nan 8.150 nan 0.000 0.447 21 V N 0.408 120.304 119.914 -0.029 0.000 2.323 21 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 21 V C 3.026 179.082 176.094 -0.062 0.000 1.041 21 V CA 2.451 64.735 62.300 -0.026 0.000 1.025 21 V CB -1.516 30.302 31.823 -0.010 0.000 0.656 21 V HN 0.851 nan 8.190 nan 0.000 0.451 22 T N -0.800 113.705 114.554 -0.082 0.000 2.746 22 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 22 T C 1.895 176.492 174.700 -0.171 0.000 1.039 22 T CA 1.849 63.890 62.100 -0.098 0.000 1.142 22 T CB -0.511 68.304 68.868 -0.089 0.000 0.866 22 T HN 0.276 nan 8.240 nan 0.000 0.444 23 I N 2.294 122.685 120.570 -0.297 0.000 2.252 23 I HA 0.143 4.312 4.170 -0.002 0.000 0.245 23 I C 2.750 178.557 176.117 -0.517 0.000 1.102 23 I CA 0.865 61.848 61.300 -0.528 0.000 1.385 23 I CB -0.932 36.537 38.000 -0.886 0.000 1.064 23 I HN 0.338 nan 8.210 nan 0.000 0.414 24 A N 0.357 122.941 122.820 -0.395 0.000 1.902 24 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 24 A C 2.105 179.686 177.584 -0.004 0.000 1.181 24 A CA 1.984 53.939 52.037 -0.137 0.000 0.623 24 A CB -0.911 18.103 19.000 0.025 0.000 0.818 24 A HN 0.522 nan 8.150 nan 0.000 0.443 25 N N -1.263 117.423 118.700 -0.024 0.000 2.104 25 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 25 N C 1.566 177.086 175.510 0.018 0.000 1.024 25 N CA 1.770 54.831 53.050 0.018 0.000 0.853 25 N CB -0.695 37.798 38.487 0.011 0.000 1.008 25 N HN 0.684 nan 8.380 nan 0.000 0.424 26 Y N 0.711 120.900 120.300 -0.185 0.000 2.128 26 Y HA -0.109 4.440 4.550 -0.002 0.000 0.284 26 Y C 0.610 176.386 175.900 -0.208 0.000 1.154 26 Y CA 0.985 58.925 58.100 -0.268 0.000 1.149 26 Y CB -0.498 37.673 38.460 -0.482 0.000 0.976 26 Y HN -0.176 nan 8.280 nan 0.000 0.505 30 N N 1.153 119.829 118.700 -0.039 0.000 2.214 30 N HA 0.061 4.800 4.740 -0.002 0.000 0.214 30 N C 0.924 176.531 175.510 0.160 0.000 1.132 30 N CA 0.007 53.077 53.050 0.035 0.000 0.856 30 N CB 0.698 39.103 38.487 -0.137 0.000 1.020 30 N HN 0.192 nan 8.380 nan 0.000 0.509 31 R N 0.761 121.321 120.500 0.100 0.000 2.112 31 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 31 R C 1.537 177.831 176.300 -0.011 0.000 1.137 31 R CA 1.709 57.835 56.100 0.042 0.000 0.944 31 R CB -0.104 30.000 30.300 -0.327 0.000 0.857 31 R HN 0.288 nan 8.270 nan 0.000 0.435 32 H N -1.466 117.674 119.070 0.116 0.000 2.363 32 H HA -0.123 4.433 4.556 -0.001 0.000 0.301 32 H C 2.101 177.524 175.328 0.158 0.000 1.074 32 H CA 1.780 57.889 56.048 0.102 0.000 1.354 32 H CB -0.669 29.138 29.762 0.074 0.000 1.397 32 H HN 0.518 nan 8.280 nan 0.000 0.516 33 H N 0.963 120.170 119.070 0.228 0.000 2.387 33 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 33 H C 2.015 177.525 175.328 0.303 0.000 1.090 33 H CA 1.403 57.588 56.048 0.228 0.000 1.332 33 H CB -0.271 29.596 29.762 0.174 0.000 1.386 33 H HN 0.162 nan 8.280 nan 0.000 0.516 34 L N -0.441 120.862 121.223 0.132 0.000 2.477 34 L HA 0.233 4.572 4.340 -0.002 0.000 0.220 34 L C 2.716 179.703 176.870 0.196 0.000 1.106 34 L CA 0.453 55.386 54.840 0.155 0.000 0.851 34 L CB -0.333 41.891 42.059 0.274 0.000 0.994 34 L HN 0.389 nan 8.230 nan 0.000 0.462 35 A N 1.598 124.504 122.820 0.143 0.000 1.908 35 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 35 A C -0.113 177.445 177.584 -0.042 0.000 1.181 35 A CA 1.666 53.746 52.037 0.072 0.000 0.627 35 A CB -1.648 17.393 19.000 0.068 0.000 0.818 35 A HN 0.306 nan 8.150 nan 0.000 0.445 36 P HA -0.031 nan 4.420 nan 0.000 0.245 36 P C 0.232 177.201 177.300 -0.552 0.000 1.212 36 P CA 0.552 63.399 63.100 -0.422 0.000 0.774 36 P CB -0.225 31.109 31.700 -0.610 0.000 0.999 37 W N -0.054 121.225 121.300 -0.037 0.000 3.103 37 W HA 0.231 4.890 4.660 -0.003 0.000 0.325 37 W C 0.692 177.211 176.519 0.001 0.000 1.170 37 W CA -0.167 57.164 57.345 -0.025 0.000 1.712 37 W CB 0.555 29.991 29.460 -0.040 0.000 1.068 37 W HN -0.217 nan 8.180 nan 0.000 0.592 38 E N 0.052 120.336 120.200 0.140 0.000 2.336 38 E HA 0.336 4.685 4.350 -0.002 0.000 0.267 38 E C -2.496 174.092 176.600 -0.020 0.000 0.906 38 E CA -2.240 54.205 56.400 0.075 0.000 0.781 38 E CB 1.270 31.006 29.700 0.061 0.000 1.261 38 E HN -0.409 nan 8.360 nan 0.000 0.436 39 P HA -0.022 nan 4.420 nan 0.000 0.269 39 P C -0.155 177.073 177.300 -0.120 0.000 1.217 39 P CA -0.036 63.006 63.100 -0.098 0.000 0.783 39 P CB 0.505 32.141 31.700 -0.107 0.000 0.898 40 K N 2.740 123.080 120.400 -0.099 0.000 2.530 40 K HA -0.075 4.244 4.320 -0.002 0.000 0.280 40 K C -0.119 176.409 176.600 -0.121 0.000 1.004 40 K CA 0.336 56.578 56.287 -0.074 0.000 1.071 40 K CB 0.260 32.734 32.500 -0.042 0.000 0.876 40 K HN 0.295 nan 8.250 nan 0.000 0.487 41 R N 2.118 122.569 120.500 -0.082 0.000 2.474 41 R HA 0.148 4.487 4.340 -0.002 0.000 0.295 41 R C 0.025 176.335 176.300 0.015 0.000 0.980 41 R CA -0.522 55.467 56.100 -0.184 0.000 0.934 41 R CB 1.516 31.697 30.300 -0.198 0.000 1.101 41 R HN 0.878 nan 8.270 nan 0.000 0.469 42 S N 0.151 115.823 115.700 -0.046 0.000 2.608 42 S HA -0.020 4.449 4.470 -0.002 0.000 0.261 42 S C 1.189 175.935 174.600 0.244 0.000 1.314 42 S CA -0.168 58.076 58.200 0.073 0.000 0.992 42 S CB 0.760 63.961 63.200 0.001 0.000 0.935 42 S HN 0.768 nan 8.310 nan 0.000 0.564 43 H N 1.477 120.646 119.070 0.165 0.000 2.387 43 H HA 0.055 4.610 4.556 -0.002 0.000 0.299 43 H C 2.115 177.579 175.328 0.227 0.000 1.090 43 H CA 2.143 58.339 56.048 0.246 0.000 1.332 43 H CB -0.900 28.949 29.762 0.145 0.000 1.386 43 H HN 0.769 nan 8.280 nan 0.000 0.516 44 A N -0.155 122.661 122.820 -0.007 0.000 2.024 44 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 44 A C 2.211 179.708 177.584 -0.145 0.000 1.164 44 A CA 1.300 53.260 52.037 -0.127 0.000 0.643 44 A CB -1.331 17.606 19.000 -0.105 0.000 0.806 44 A HN 0.564 nan 8.150 nan 0.000 0.451 45 F N -0.921 118.840 119.950 -0.315 0.000 2.408 45 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 45 F C 1.069 176.671 175.800 -0.331 0.000 1.090 45 F CA 1.039 58.750 58.000 -0.482 0.000 1.427 45 F CB -0.080 38.498 39.000 -0.704 0.000 1.070 45 F HN 0.233 nan 8.300 nan 0.000 0.549 46 F N -0.602 119.432 119.950 0.139 0.000 2.653 46 F HA 0.193 4.719 4.527 -0.002 0.000 0.304 46 F C 0.835 176.675 175.800 0.066 0.000 1.092 46 F CA -0.007 58.068 58.000 0.125 0.000 1.279 46 F CB -0.374 38.715 39.000 0.148 0.000 1.044 46 F HN -0.219 nan 8.300 nan 0.000 0.564 47 T N -3.310 111.328 114.554 0.141 0.000 2.885 47 T HA 0.360 4.709 4.350 -0.002 0.000 0.285 47 T C -2.168 172.621 174.700 0.149 0.000 1.019 47 T CA -2.393 59.751 62.100 0.074 0.000 1.010 47 T CB 2.352 71.169 68.868 -0.085 0.000 1.022 47 T HN -0.310 nan 8.240 nan 0.000 0.466 48 P HA -0.073 nan 4.420 nan 0.000 0.219 48 P C 1.524 178.884 177.300 0.100 0.000 1.150 48 P CA 0.834 64.001 63.100 0.111 0.000 0.814 48 P CB 0.156 31.893 31.700 0.062 0.000 0.787 49 E N -0.178 120.055 120.200 0.055 0.000 2.107 49 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 49 E C 2.260 178.860 176.600 0.000 0.000 0.982 49 E CA 1.624 58.041 56.400 0.028 0.000 0.809 49 E CB -1.740 27.971 29.700 0.019 0.000 0.756 49 E HN 0.207 nan 8.360 nan 0.000 0.459 50 G N 0.715 109.500 108.800 -0.026 0.000 2.421 50 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 50 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 50 G C 1.175 175.953 174.900 -0.204 0.000 1.171 50 G CA 0.625 45.651 45.100 -0.124 0.000 0.775 50 G HN 0.293 nan 8.290 nan 0.000 0.543 51 W N 1.475 122.711 121.300 -0.107 0.000 2.425 51 W HA 0.124 4.784 4.660 -0.001 0.000 0.277 51 W C 2.989 179.455 176.519 -0.087 0.000 1.231 51 W CA 1.931 59.206 57.345 -0.117 0.000 1.248 51 W CB 0.070 29.453 29.460 -0.129 0.000 1.117 51 W HN 0.300 nan 8.180 nan 0.000 0.568 52 K N 0.017 120.480 120.400 0.104 0.000 2.063 52 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 52 K C 1.604 178.206 176.600 0.004 0.000 1.048 52 K CA 1.790 58.108 56.287 0.052 0.000 0.928 52 K CB -0.974 31.546 32.500 0.033 0.000 0.713 52 K HN 0.223 nan 8.250 nan 0.000 0.442 53 Q N -0.641 119.133 119.800 -0.042 0.000 2.049 53 Q HA -0.083 4.256 4.340 -0.002 0.000 0.198 53 Q C 2.362 178.300 176.000 -0.104 0.000 0.971 53 Q CA 1.528 57.290 55.803 -0.069 0.000 0.833 53 Q CB -0.269 28.417 28.738 -0.086 0.000 0.896 53 Q HN 0.530 nan 8.270 nan 0.000 0.434 54 R N 1.125 121.507 120.500 -0.196 0.000 2.105 54 R HA -0.056 4.283 4.340 -0.002 0.000 0.239 54 R C 2.192 178.415 176.300 -0.127 0.000 1.135 54 R CA 1.103 57.039 56.100 -0.272 0.000 0.967 54 R CB -0.669 29.233 30.300 -0.664 0.000 0.861 54 R HN 0.254 nan 8.270 nan 0.000 0.442 55 L N -0.323 120.883 121.223 -0.029 0.000 2.109 55 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 55 L C 2.218 179.094 176.870 0.009 0.000 1.086 55 L CA 0.883 55.740 54.840 0.028 0.000 0.760 55 L CB -0.388 41.716 42.059 0.075 0.000 0.910 55 L HN 0.178 nan 8.230 nan 0.000 0.437 56 L N -0.663 120.559 121.223 -0.001 0.000 2.013 56 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 56 L C 2.655 179.528 176.870 0.005 0.000 1.073 56 L CA 1.563 56.405 54.840 0.003 0.000 0.753 56 L CB -0.620 41.437 42.059 -0.004 0.000 0.890 56 L HN 0.347 nan 8.230 nan 0.000 0.432 57 Q N -0.266 119.525 119.800 -0.016 0.000 2.119 57 Q HA -0.159 4.180 4.340 -0.002 0.000 0.201 57 Q C 2.370 178.376 176.000 0.010 0.000 0.972 57 Q CA 1.208 57.005 55.803 -0.012 0.000 0.847 57 Q CB -0.113 28.599 28.738 -0.043 0.000 0.903 57 Q HN 0.496 nan 8.270 nan 0.000 0.433 58 L N -0.371 120.856 121.223 0.007 0.000 2.109 58 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 58 L C 2.271 179.178 176.870 0.062 0.000 1.086 58 L CA 0.506 55.367 54.840 0.035 0.000 0.760 58 L CB -0.280 41.796 42.059 0.029 0.000 0.910 58 L HN 0.093 nan 8.230 nan 0.000 0.437 59 V N -0.086 119.861 119.914 0.056 0.000 2.295 59 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 59 V C 2.539 178.700 176.094 0.111 0.000 1.049 59 V CA 2.015 64.368 62.300 0.089 0.000 1.024 59 V CB -0.317 31.542 31.823 0.060 0.000 0.648 59 V HN 0.431 nan 8.190 nan 0.000 0.447 60 E N -0.029 120.221 120.200 0.083 0.000 2.077 60 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 60 E C 1.908 178.599 176.600 0.151 0.000 0.989 60 E CA 1.322 57.787 56.400 0.109 0.000 0.800 60 E CB -0.349 29.407 29.700 0.093 0.000 0.746 60 E HN 0.346 nan 8.360 nan 0.000 0.452 61 L N 0.718 121.999 121.223 0.096 0.000 2.046 61 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 61 L C 2.503 179.376 176.870 0.004 0.000 1.077 61 L CA 2.046 56.924 54.840 0.063 0.000 0.747 61 L CB -1.174 40.902 42.059 0.029 0.000 0.896 61 L HN 0.451 nan 8.230 nan 0.000 0.432 62 H N 0.170 119.180 119.070 -0.100 0.000 2.389 62 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 62 H C 2.079 177.369 175.328 -0.062 0.000 1.081 62 H CA 1.990 57.920 56.048 -0.195 0.000 1.345 62 H CB 0.439 30.132 29.762 -0.115 0.000 1.393 62 H HN 0.252 nan 8.280 nan 0.000 0.520 63 K N 1.132 121.414 120.400 -0.197 0.000 2.044 63 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 63 K C 1.874 178.297 176.600 -0.295 0.000 1.049 63 K CA 2.073 58.198 56.287 -0.270 0.000 0.927 63 K CB -1.501 30.886 32.500 -0.189 0.000 0.713 63 K HN 0.693 nan 8.250 nan 0.000 0.443 64 H N 0.046 119.059 119.070 -0.096 0.000 2.533 64 H HA 0.196 4.750 4.556 -0.002 0.000 0.271 64 H C 0.123 175.436 175.328 -0.024 0.000 1.000 64 H CA 0.205 56.228 56.048 -0.041 0.000 1.149 64 H CB 0.224 29.978 29.762 -0.014 0.000 1.375 64 H HN 0.508 nan 8.280 nan 0.000 0.582 65 N N 0.173 118.866 118.700 -0.011 0.000 2.725 65 N HA -0.202 4.537 4.740 -0.002 0.000 0.249 65 N C 0.363 175.918 175.510 0.075 0.000 1.103 65 N CA 0.561 53.660 53.050 0.083 0.000 0.707 65 N CB -1.267 37.391 38.487 0.285 0.000 1.043 65 N HN 0.457 nan 8.380 nan 0.000 0.553 66 L N -1.295 119.896 121.223 -0.053 0.000 2.513 66 L HA 0.349 4.688 4.340 -0.002 0.000 0.222 66 L C 0.882 177.750 176.870 -0.004 0.000 1.096 66 L CA 0.746 55.605 54.840 0.031 0.000 0.857 66 L CB 0.301 42.384 42.059 0.040 0.000 1.026 66 L HN 0.320 nan 8.230 nan 0.000 0.469 67 A N -0.707 121.963 122.820 -0.250 0.000 2.604 67 A HA 0.701 5.020 4.320 -0.002 0.000 0.295 67 A C -1.805 175.508 177.584 -0.452 0.000 1.067 67 A CA -0.302 51.669 52.037 -0.111 0.000 0.683 67 A CB 0.915 19.952 19.000 0.061 0.000 1.281 67 A HN -0.013 nan 8.150 nan 0.000 0.407 68 F N 0.790 120.963 119.950 0.371 0.000 2.828 68 F HA 0.373 4.899 4.527 -0.002 0.000 0.355 68 F C -0.862 175.086 175.800 0.247 0.000 1.200 68 F CA -0.168 57.999 58.000 0.277 0.000 1.062 68 F CB 1.630 40.874 39.000 0.407 0.000 1.351 68 F HN 0.608 nan 8.300 nan 0.000 0.504 69 Y N 3.990 124.347 120.300 0.095 0.000 2.417 69 Y HA 0.585 5.134 4.550 -0.002 0.000 0.336 69 Y C -1.121 174.759 175.900 -0.033 0.000 0.961 69 Y CA -0.989 57.194 58.100 0.138 0.000 1.215 69 Y CB 0.515 39.076 38.460 0.169 0.000 1.120 69 Y HN 0.411 nan 8.280 nan 0.000 0.499 70 F N 5.306 125.351 119.950 0.159 0.000 2.399 70 F HA 0.513 5.039 4.527 -0.002 0.000 0.334 70 F C -0.122 175.704 175.800 0.043 0.000 1.097 70 F CA -0.861 57.213 58.000 0.123 0.000 1.076 70 F CB 1.263 40.339 39.000 0.126 0.000 1.162 70 F HN 0.246 nan 8.300 nan 0.000 0.495 71 V N 0.823 120.868 119.914 0.219 0.000 2.667 71 V HA 0.750 4.869 4.120 -0.002 0.000 0.308 71 V C -0.708 175.389 176.094 0.004 0.000 1.048 71 V CA -0.981 61.342 62.300 0.039 0.000 0.928 71 V CB 1.454 33.256 31.823 -0.034 0.000 1.004 71 V HN 0.452 nan 8.190 nan 0.000 0.444 72 V N 4.280 124.124 119.914 -0.117 0.000 2.350 72 V HA 0.441 4.560 4.120 -0.002 0.000 0.276 72 V C 0.086 176.085 176.094 -0.158 0.000 1.028 72 V CA -0.410 61.820 62.300 -0.116 0.000 0.860 72 V CB 1.246 32.974 31.823 -0.159 0.000 0.990 72 V HN 0.764 nan 8.190 nan 0.000 0.453 73 V N 3.633 123.492 119.914 -0.092 0.000 2.427 73 V HA 0.326 4.445 4.120 -0.002 0.000 0.286 73 V C 0.070 176.144 176.094 -0.033 0.000 1.034 73 V CA -0.547 61.700 62.300 -0.087 0.000 0.893 73 V CB 1.895 33.679 31.823 -0.065 0.000 0.982 73 V HN 0.877 nan 8.190 nan 0.000 0.452 74 D N 3.788 124.166 120.400 -0.038 0.000 2.393 74 D HA 0.166 4.805 4.640 -0.002 0.000 0.232 74 D C 0.980 177.207 176.300 -0.122 0.000 1.192 74 D CA -0.136 53.852 54.000 -0.020 0.000 0.882 74 D CB 1.069 41.925 40.800 0.094 0.000 1.038 74 D HN 0.459 nan 8.370 nan 0.000 0.499 75 K N 2.212 122.511 120.400 -0.168 0.000 2.280 75 K HA -0.099 4.220 4.320 -0.002 0.000 0.202 75 K C 1.347 177.718 176.600 -0.382 0.000 1.047 75 K CA 0.701 56.866 56.287 -0.203 0.000 0.942 75 K CB 0.243 32.662 32.500 -0.135 0.000 0.739 75 K HN 0.295 nan 8.250 nan 0.000 0.457 76 N N 0.710 119.232 118.700 -0.297 0.000 2.244 76 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 76 N C 1.113 176.366 175.510 -0.428 0.000 1.016 76 N CA 1.040 53.882 53.050 -0.347 0.000 0.866 76 N CB 0.159 38.448 38.487 -0.329 0.000 0.980 76 N HN 0.171 nan 8.380 nan 0.000 0.430 77 E N -0.436 119.566 120.200 -0.331 0.000 2.489 77 E HA 0.059 4.408 4.350 -0.002 0.000 0.204 77 E C -0.523 176.000 176.600 -0.129 0.000 1.006 77 E CA -0.119 56.180 56.400 -0.169 0.000 0.936 77 E CB -0.041 29.667 29.700 0.013 0.000 1.002 77 E HN 0.434 nan 8.360 nan 0.000 0.488 78 H N 0.835 119.899 119.070 -0.010 0.000 2.692 78 H HA -0.199 4.357 4.556 -0.001 0.000 0.316 78 H C 0.012 175.322 175.328 -0.030 0.000 1.176 78 H CA 1.317 57.349 56.048 -0.026 0.000 1.142 78 H CB -1.619 28.128 29.762 -0.025 0.000 1.475 78 H HN 0.192 nan 8.280 nan 0.000 0.423 79 K N -0.371 120.036 120.400 0.011 0.000 2.512 79 K HA 0.634 4.953 4.320 -0.002 0.000 0.263 79 K C -0.837 175.704 176.600 -0.099 0.000 0.966 79 K CA -1.071 55.204 56.287 -0.021 0.000 0.851 79 K CB 2.324 34.830 32.500 0.010 0.000 1.395 79 K HN 0.098 nan 8.250 nan 0.000 0.440 80 I N 2.845 123.324 120.570 -0.152 0.000 2.441 80 I HA 0.123 4.292 4.170 -0.002 0.000 0.287 80 I C 0.623 176.500 176.117 -0.400 0.000 1.049 80 I CA -0.557 60.560 61.300 -0.305 0.000 1.381 80 I CB 0.763 38.524 38.000 -0.398 0.000 1.409 80 I HN 0.705 nan 8.210 nan 0.000 0.523 81 I N 2.307 122.573 120.570 -0.506 0.000 4.338 81 I HA 0.625 4.794 4.170 -0.002 0.000 0.329 81 I C 0.387 176.222 176.117 -0.469 0.000 1.378 81 I CA -0.141 60.864 61.300 -0.491 0.000 1.170 81 I CB 0.582 38.064 38.000 -0.863 0.000 1.206 81 I HN 0.473 nan 8.210 nan 0.000 0.432 82 G N 0.205 108.575 108.800 -0.717 0.000 2.547 82 G HA2 0.581 4.540 3.960 -0.002 0.000 0.291 82 G HA3 0.581 4.540 3.960 -0.002 0.000 0.291 82 G C -1.241 173.399 174.900 -0.433 0.000 1.471 82 G CA -0.012 44.821 45.100 -0.445 0.000 0.798 82 G HN 0.270 nan 8.290 nan 0.000 0.504 83 T N -2.432 112.017 114.554 -0.176 0.000 2.909 83 T HA 0.730 5.079 4.350 -0.002 0.000 0.299 83 T C -1.265 173.413 174.700 -0.037 0.000 1.073 83 T CA -0.834 61.207 62.100 -0.099 0.000 0.999 83 T CB 2.042 70.933 68.868 0.039 0.000 1.098 83 T HN 1.091 nan 8.240 nan 0.000 0.477 84 V N 1.992 121.868 119.914 -0.063 0.000 2.488 84 V HA 0.684 4.803 4.120 -0.002 0.000 0.293 84 V C -0.238 175.781 176.094 -0.126 0.000 1.027 84 V CA -0.694 61.576 62.300 -0.050 0.000 0.862 84 V CB 1.548 33.366 31.823 -0.008 0.000 1.008 84 V HN 1.094 nan 8.190 nan 0.000 0.428 85 S N 4.490 120.019 115.700 -0.285 0.000 2.478 85 S HA 0.743 5.212 4.470 -0.002 0.000 0.312 85 S C -1.338 173.141 174.600 -0.202 0.000 1.094 85 S CA -0.344 57.717 58.200 -0.232 0.000 1.081 85 S CB 0.634 63.682 63.200 -0.253 0.000 1.007 85 S HN 0.507 nan 8.310 nan 0.000 0.475 86 Y N 3.139 123.636 120.300 0.328 0.000 2.342 86 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 86 Y C 0.853 176.971 175.900 0.364 0.000 0.965 86 Y CA -0.318 58.008 58.100 0.376 0.000 1.159 86 Y CB 1.482 40.243 38.460 0.502 0.000 1.157 86 Y HN 0.754 nan 8.280 nan 0.000 0.486 87 S N 1.290 117.239 115.700 0.414 0.000 2.732 87 S HA 0.362 4.831 4.470 -0.002 0.000 0.293 87 S C -0.132 174.634 174.600 0.275 0.000 1.159 87 S CA -1.121 57.267 58.200 0.315 0.000 0.847 87 S CB 1.430 64.778 63.200 0.246 0.000 1.169 87 S HN 0.840 nan 8.310 nan 0.000 0.501 88 N N -0.097 118.706 118.700 0.172 0.000 2.705 88 N HA -0.158 4.581 4.740 -0.002 0.000 0.255 88 N C -1.100 174.493 175.510 0.139 0.000 1.008 88 N CA 0.165 53.281 53.050 0.110 0.000 0.742 88 N CB -1.063 37.460 38.487 0.060 0.000 0.906 88 N HN 0.632 nan 8.380 nan 0.000 0.541 89 I N 1.212 121.889 120.570 0.179 0.000 2.441 89 I HA 0.117 4.286 4.170 -0.002 0.000 0.287 89 I C 0.633 176.835 176.117 0.141 0.000 1.049 89 I CA 0.134 61.562 61.300 0.212 0.000 1.381 89 I CB 1.498 39.681 38.000 0.304 0.000 1.409 89 I HN 0.034 nan 8.210 nan 0.000 0.523 90 T N 6.209 120.836 114.554 0.122 0.000 2.841 90 T HA 0.479 4.828 4.350 -0.002 0.000 0.283 90 T C 0.367 175.130 174.700 0.104 0.000 1.000 90 T CA -0.804 61.348 62.100 0.088 0.000 0.977 90 T CB 1.813 70.684 68.868 0.006 0.000 0.979 90 T HN 0.405 nan 8.240 nan 0.000 0.446 91 R N 1.010 121.548 120.500 0.062 0.000 1.364 91 R HA 0.417 4.756 4.340 -0.002 0.000 0.097 91 R C 0.475 176.479 176.300 -0.495 0.000 0.962 91 R CA -0.864 55.169 56.100 -0.110 0.000 1.960 91 R CB -0.660 29.718 30.300 0.129 0.000 1.053 91 R HN 0.591 nan 8.270 nan 0.000 0.714 92 F N 4.810 124.427 119.950 -0.554 0.000 2.635 92 F HA -0.001 4.525 4.527 -0.002 0.000 0.379 92 F C -1.273 174.461 175.800 -0.109 0.000 1.094 92 F CA -0.925 56.897 58.000 -0.297 0.000 1.300 92 F CB 0.587 39.594 39.000 0.011 0.000 1.035 92 F HN 0.214 nan 8.300 nan 0.000 0.581 93 P HA 0.107 nan 4.420 nan 0.000 0.266 93 P C 0.440 177.266 177.300 -0.790 0.000 1.381 93 P CA 0.561 62.796 63.100 -1.441 0.000 0.940 93 P CB -0.040 30.626 31.700 -1.723 0.000 1.435 94 F N -1.108 118.607 119.950 -0.392 0.000 2.553 94 F HA 0.189 4.715 4.527 -0.002 0.000 0.282 94 F C 1.173 176.926 175.800 -0.078 0.000 1.089 94 F CA 0.033 57.915 58.000 -0.196 0.000 1.411 94 F CB -0.742 38.192 39.000 -0.110 0.000 1.125 94 F HN -0.073 nan 8.300 nan 0.000 0.610 95 H N 0.173 119.361 119.070 0.197 0.000 2.604 95 H HA -0.061 4.494 4.556 -0.002 0.000 0.321 95 H C -0.089 175.359 175.328 0.199 0.000 1.132 95 H CA 0.533 56.691 56.048 0.184 0.000 1.129 95 H CB -1.511 28.300 29.762 0.082 0.000 1.526 95 H HN 0.309 nan 8.280 nan 0.000 0.415 96 A N -0.063 122.924 122.820 0.278 0.000 2.469 96 A HA 0.874 5.193 4.320 -0.002 0.000 0.299 96 A C 0.423 178.152 177.584 0.241 0.000 1.098 96 A CA 0.045 52.230 52.037 0.248 0.000 0.737 96 A CB 2.449 21.571 19.000 0.203 0.000 1.312 96 A HN 0.563 nan 8.150 nan 0.000 0.414 97 G N -0.864 108.103 108.800 0.278 0.000 2.690 97 G HA2 0.540 4.499 3.960 -0.002 0.000 0.291 97 G HA3 0.540 4.499 3.960 -0.002 0.000 0.291 97 G C -1.642 173.465 174.900 0.345 0.000 1.403 97 G CA -0.554 44.739 45.100 0.321 0.000 0.864 97 G HN 1.133 nan 8.290 nan 0.000 0.480 98 H N -0.660 118.558 119.070 0.247 0.000 2.458 98 H HA 0.671 5.226 4.556 -0.002 0.000 0.330 98 H C -0.755 174.682 175.328 0.183 0.000 1.111 98 H CA -0.660 55.508 56.048 0.200 0.000 1.245 98 H CB 1.878 31.720 29.762 0.133 0.000 1.456 98 H HN 0.432 nan 8.280 nan 0.000 0.488 99 V N 5.054 124.689 119.914 -0.464 0.000 2.513 99 V HA 0.770 4.889 4.120 -0.002 0.000 0.299 99 V C -0.171 175.585 176.094 -0.563 0.000 1.035 99 V CA 0.227 62.259 62.300 -0.447 0.000 0.889 99 V CB 1.228 32.883 31.823 -0.281 0.000 0.988 99 V HN 1.010 nan 8.190 nan 0.000 0.440 100 G N 5.440 114.070 108.800 -0.282 0.000 2.638 100 G HA2 0.749 4.708 3.960 -0.002 0.000 0.302 100 G HA3 0.749 4.708 3.960 -0.002 0.000 0.302 100 G C -1.709 173.098 174.900 -0.155 0.000 1.365 100 G CA -0.545 44.426 45.100 -0.215 0.000 0.987 100 G HN 1.108 nan 8.290 nan 0.000 0.495 101 Y N -0.526 119.742 120.300 -0.054 0.000 2.615 101 Y HA 0.845 5.394 4.550 -0.002 0.000 0.341 101 Y C -0.115 175.814 175.900 0.048 0.000 1.089 101 Y CA -1.323 56.747 58.100 -0.050 0.000 1.049 101 Y CB 1.815 40.198 38.460 -0.128 0.000 1.296 101 Y HN 0.848 nan 8.280 nan 0.000 0.470 102 S N 1.569 117.451 115.700 0.304 0.000 2.579 102 S HA 0.820 5.289 4.470 -0.002 0.000 0.272 102 S C -2.158 172.618 174.600 0.293 0.000 1.141 102 S CA -0.695 57.699 58.200 0.324 0.000 0.843 102 S CB 2.250 65.723 63.200 0.455 0.000 1.122 102 S HN 1.115 nan 8.310 nan 0.000 0.468 103 L N 1.482 122.892 121.223 0.311 0.000 2.422 103 L HA 0.568 4.907 4.340 -0.002 0.000 0.264 103 L C -0.829 176.215 176.870 0.291 0.000 0.984 103 L CA -0.294 54.688 54.840 0.237 0.000 0.819 103 L CB 2.023 44.153 42.059 0.118 0.000 1.330 103 L HN 0.979 nan 8.230 nan 0.000 0.410 104 D N 1.285 121.836 120.400 0.251 0.000 2.488 104 D HA -0.037 4.602 4.640 -0.002 0.000 0.238 104 D C 0.904 177.218 176.300 0.024 0.000 1.138 104 D CA 0.811 54.920 54.000 0.181 0.000 0.873 104 D CB 1.464 42.364 40.800 0.166 0.000 1.183 104 D HN 0.754 nan 8.370 nan 0.000 0.458 105 S N 2.956 118.510 115.700 -0.243 0.000 2.469 105 S HA -0.139 4.330 4.470 -0.002 0.000 0.238 105 S C 1.010 175.547 174.600 -0.105 0.000 0.998 105 S CA 0.673 58.590 58.200 -0.472 0.000 0.957 105 S CB 0.116 62.943 63.200 -0.622 0.000 0.764 105 S HN 0.496 nan 8.310 nan 0.000 0.514 106 E N -0.022 120.221 120.200 0.072 0.000 2.474 106 E HA 0.169 4.518 4.350 -0.002 0.000 0.195 106 E C -0.307 176.279 176.600 -0.022 0.000 1.039 106 E CA 0.204 56.632 56.400 0.046 0.000 0.881 106 E CB -0.040 29.690 29.700 0.049 0.000 0.970 106 E HN 0.763 nan 8.360 nan 0.000 0.486 107 Y N 0.657 120.951 120.300 -0.009 0.000 2.660 107 Y HA 0.181 4.732 4.550 0.001 0.000 0.254 107 Y C 0.674 176.561 175.900 -0.022 0.000 1.176 107 Y CA -0.499 57.605 58.100 0.008 0.000 1.195 107 Y CB 0.520 38.986 38.460 0.010 0.000 1.190 107 Y HN -0.173 nan 8.280 nan 0.000 0.535 108 Q N 0.173 120.019 119.800 0.077 0.000 2.394 108 Q HA 0.302 4.641 4.340 -0.002 0.000 0.248 108 Q C 1.243 177.250 176.000 0.012 0.000 0.992 108 Q CA 0.869 56.693 55.803 0.035 0.000 0.888 108 Q CB 0.891 29.642 28.738 0.021 0.000 1.257 108 Q HN 0.638 nan 8.270 nan 0.000 0.462 109 G N 1.617 110.414 108.800 -0.006 0.000 2.176 109 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.252 109 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.252 109 G C 0.422 175.315 174.900 -0.012 0.000 1.024 109 G CA 0.631 45.722 45.100 -0.016 0.000 0.755 109 G HN 0.571 nan 8.290 nan 0.000 0.507 110 K N -0.656 119.738 120.400 -0.010 0.000 2.413 110 K HA 0.428 4.747 4.320 -0.002 0.000 0.204 110 K C 1.758 178.344 176.600 -0.025 0.000 1.041 110 K CA 0.209 56.500 56.287 0.007 0.000 1.082 110 K CB 0.667 33.195 32.500 0.048 0.000 0.871 110 K HN 1.192 nan 8.250 nan 0.000 0.535 111 G N 2.082 110.842 108.800 -0.067 0.000 2.166 111 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 111 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 111 G C 0.354 175.148 174.900 -0.177 0.000 0.986 111 G CA 0.354 45.382 45.100 -0.120 0.000 0.683 111 G HN 0.243 nan 8.290 nan 0.000 0.527 115 R N 0.869 121.102 120.500 -0.445 0.000 2.066 115 R HA 0.094 4.433 4.340 -0.002 0.000 0.232 115 R C 2.200 178.186 176.300 -0.524 0.000 1.131 115 R CA 1.717 57.440 56.100 -0.630 0.000 0.955 115 R CB -0.206 29.363 30.300 -1.219 0.000 0.851 115 R HN 0.260 nan 8.270 nan 0.000 0.432 116 A N 0.694 123.293 122.820 -0.369 0.000 1.902 116 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 116 A C 2.344 179.763 177.584 -0.275 0.000 1.181 116 A CA 1.431 53.355 52.037 -0.189 0.000 0.623 116 A CB -0.479 18.474 19.000 -0.078 0.000 0.818 116 A HN 0.122 nan 8.150 nan 0.000 0.443 117 V N 0.825 120.559 119.914 -0.301 0.000 2.379 117 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 117 V C 2.434 178.397 176.094 -0.217 0.000 1.044 117 V CA 1.958 64.103 62.300 -0.258 0.000 1.036 117 V CB -0.956 30.640 31.823 -0.379 0.000 0.664 117 V HN 0.752 nan 8.190 nan 0.000 0.453 118 N N 0.826 119.373 118.700 -0.255 0.000 2.069 118 N HA -0.175 4.564 4.740 -0.002 0.000 0.191 118 N C 1.988 177.318 175.510 -0.299 0.000 1.031 118 N CA 2.179 55.094 53.050 -0.226 0.000 0.852 118 N CB 0.046 38.401 38.487 -0.221 0.000 1.018 118 N HN 0.467 nan 8.380 nan 0.000 0.423 119 V N -0.409 119.256 119.914 -0.415 0.000 2.515 119 V HA -0.105 4.014 4.120 -0.002 0.000 0.250 119 V C 2.492 178.096 176.094 -0.818 0.000 1.058 119 V CA 2.187 64.111 62.300 -0.628 0.000 1.064 119 V CB -1.405 29.954 31.823 -0.773 0.000 0.675 119 V HN 0.462 nan 8.190 nan 0.000 0.461 120 T N -1.732 112.420 114.554 -0.671 0.000 2.942 120 T HA 0.015 4.364 4.350 -0.002 0.000 0.265 120 T C 1.822 176.310 174.700 -0.353 0.000 1.062 120 T CA 1.382 63.114 62.100 -0.612 0.000 1.139 120 T CB -0.490 67.948 68.868 -0.717 0.000 0.883 120 T HN 0.367 nan 8.240 nan 0.000 0.468 121 I N 2.521 122.933 120.570 -0.263 0.000 2.179 121 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 121 I C 2.480 178.296 176.117 -0.501 0.000 1.088 121 I CA 1.223 62.288 61.300 -0.393 0.000 1.357 121 I CB -0.571 37.240 38.000 -0.314 0.000 1.051 121 I HN 0.233 nan 8.210 nan 0.000 0.409 122 D N -0.707 119.514 120.400 -0.298 0.000 2.133 122 D HA -0.225 4.414 4.640 -0.002 0.000 0.195 122 D C 0.921 177.213 176.300 -0.014 0.000 0.997 122 D CA 0.784 54.710 54.000 -0.123 0.000 0.840 122 D CB -0.069 40.668 40.800 -0.106 0.000 0.947 122 D HN 0.271 nan 8.370 nan 0.000 0.452 126 K N 0.738 121.162 120.400 0.039 0.000 2.067 126 K HA 0.290 4.609 4.320 -0.002 0.000 0.203 126 K C 1.856 178.342 176.600 -0.189 0.000 1.048 126 K CA 1.221 57.480 56.287 -0.046 0.000 0.954 126 K CB -0.019 32.480 32.500 -0.001 0.000 0.737 126 K HN 0.162 nan 8.250 nan 0.000 0.444 127 A N 0.848 123.398 122.820 -0.449 0.000 1.984 127 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 127 A C 1.838 179.072 177.584 -0.582 0.000 1.173 127 A CA 0.814 52.477 52.037 -0.625 0.000 0.673 127 A CB 0.124 18.387 19.000 -1.229 0.000 0.830 127 A HN 0.110 nan 8.150 nan 0.000 0.453 128 Q N -1.143 118.288 119.800 -0.615 0.000 2.319 128 Q HA 0.048 4.387 4.340 -0.002 0.000 0.209 128 Q C -0.053 175.906 176.000 -0.069 0.000 0.884 128 Q CA 0.327 55.913 55.803 -0.362 0.000 0.938 128 Q CB 0.230 28.674 28.738 -0.490 0.000 1.098 128 Q HN 0.675 nan 8.270 nan 0.000 0.517 129 N N 0.350 119.031 118.700 -0.033 0.000 2.735 129 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 129 N C -1.002 174.696 175.510 0.313 0.000 1.083 129 N CA 0.220 53.325 53.050 0.092 0.000 0.703 129 N CB -1.382 37.100 38.487 -0.009 0.000 1.005 129 N HN 0.231 nan 8.380 nan 0.000 0.550 130 L N 0.262 121.674 121.223 0.315 0.000 2.456 130 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 130 L C 2.018 179.089 176.870 0.336 0.000 1.189 130 L CA -0.030 55.050 54.840 0.400 0.000 0.846 130 L CB 0.606 42.904 42.059 0.397 0.000 1.111 130 L HN 0.395 nan 8.230 nan 0.000 0.475 131 H N 3.712 122.821 119.070 0.064 0.000 2.465 131 H HA 0.130 4.685 4.556 -0.001 0.000 0.289 131 H C 0.377 175.624 175.328 -0.136 0.000 1.022 131 H CA 0.336 56.235 56.048 -0.248 0.000 1.340 131 H CB 0.649 30.015 29.762 -0.662 0.000 1.437 131 H HN 0.529 nan 8.280 nan 0.000 0.539 132 R N 1.019 121.551 120.500 0.054 0.000 2.548 132 R HA 0.317 4.656 4.340 -0.002 0.000 0.280 132 R C -1.474 174.986 176.300 0.268 0.000 1.061 132 R CA -0.592 55.550 56.100 0.070 0.000 0.915 132 R CB 1.497 31.824 30.300 0.045 0.000 1.210 132 R HN 0.003 nan 8.270 nan 0.000 0.442 136 A N 0.627 123.565 122.820 0.197 0.000 2.455 136 A HA 0.907 5.226 4.320 -0.002 0.000 0.300 136 A C -1.072 176.707 177.584 0.325 0.000 1.040 136 A CA -0.292 51.866 52.037 0.202 0.000 0.697 136 A CB 0.904 20.032 19.000 0.213 0.000 1.265 136 A HN 2.144 nan 8.150 nan 0.000 0.407 137 Y N 0.009 120.393 120.300 0.140 0.000 2.562 137 Y HA 0.772 5.321 4.550 -0.001 0.000 0.345 137 Y C -0.758 175.036 175.900 -0.177 0.000 1.045 137 Y CA -1.549 56.556 58.100 0.009 0.000 1.028 137 Y CB 0.774 39.206 38.460 -0.046 0.000 1.297 137 Y HN 0.532 nan 8.280 nan 0.000 0.463 138 I N 4.079 124.554 120.570 -0.158 0.000 2.618 138 I HA 0.126 4.295 4.170 -0.002 0.000 0.284 138 I C -1.598 174.590 176.117 0.118 0.000 1.146 138 I CA -1.570 59.619 61.300 -0.184 0.000 1.425 138 I CB 0.878 38.872 38.000 -0.010 0.000 1.383 138 I HN 0.567 nan 8.210 nan 0.000 0.562 139 P HA -0.203 nan 4.420 nan 0.000 0.216 139 P C 1.138 178.555 177.300 0.196 0.000 1.150 139 P CA 1.359 64.535 63.100 0.127 0.000 0.843 139 P CB -0.023 31.702 31.700 0.043 0.000 0.787 140 R N -1.358 119.256 120.500 0.190 0.000 2.323 140 R HA 0.026 4.365 4.340 -0.002 0.000 0.198 140 R C 0.665 177.111 176.300 0.243 0.000 0.988 140 R CA 0.406 56.630 56.100 0.208 0.000 1.041 140 R CB -0.954 29.462 30.300 0.195 0.000 0.926 140 R HN 0.008 nan 8.270 nan 0.000 0.476 141 N N 2.119 120.942 118.700 0.206 0.000 2.895 141 N HA -0.023 4.716 4.740 -0.002 0.000 0.277 141 N C 0.185 175.612 175.510 -0.137 0.000 1.185 141 N CA 0.028 53.001 53.050 -0.128 0.000 1.106 141 N CB 0.685 39.013 38.487 -0.264 0.000 1.422 141 N HN 0.160 nan 8.380 nan 0.000 0.521 142 E N 2.074 122.220 120.200 -0.089 0.000 2.077 142 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 142 E C 1.231 177.733 176.600 -0.163 0.000 0.989 142 E CA 1.014 57.358 56.400 -0.093 0.000 0.800 142 E CB 0.186 29.866 29.700 -0.034 0.000 0.746 142 E HN 0.568 nan 8.360 nan 0.000 0.452 143 K N 0.353 120.649 120.400 -0.173 0.000 2.044 143 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 143 K C 2.345 178.816 176.600 -0.215 0.000 1.049 143 K CA 1.394 57.578 56.287 -0.171 0.000 0.927 143 K CB -0.369 32.037 32.500 -0.156 0.000 0.713 143 K HN -0.006 nan 8.250 nan 0.000 0.443 144 S N 0.559 116.097 115.700 -0.271 0.000 2.368 144 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 144 S C 2.119 176.408 174.600 -0.517 0.000 1.029 144 S CA 1.182 59.217 58.200 -0.275 0.000 0.988 144 S CB -0.178 62.876 63.200 -0.243 0.000 0.838 144 S HN 0.372 nan 8.310 nan 0.000 0.462 145 A N 1.499 123.868 122.820 -0.751 0.000 1.917 145 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 145 A C 2.155 179.518 177.584 -0.369 0.000 1.182 145 A CA 1.839 53.386 52.037 -0.816 0.000 0.633 145 A CB -0.620 18.090 19.000 -0.483 0.000 0.819 145 A HN 0.624 nan 8.150 nan 0.000 0.448 146 K N -0.627 119.621 120.400 -0.254 0.000 2.025 146 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 146 K C 1.954 178.451 176.600 -0.170 0.000 1.049 146 K CA 1.330 57.519 56.287 -0.163 0.000 0.933 146 K CB -0.472 31.950 32.500 -0.129 0.000 0.714 146 K HN 0.299 nan 8.250 nan 0.000 0.438 147 V N 2.257 122.041 119.914 -0.216 0.000 2.252 147 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 147 V C 2.324 178.277 176.094 -0.235 0.000 1.056 147 V CA 1.798 63.950 62.300 -0.247 0.000 1.022 147 V CB -0.470 31.148 31.823 -0.342 0.000 0.641 147 V HN 0.276 nan 8.190 nan 0.000 0.445 148 L N -0.190 120.870 121.223 -0.271 0.000 2.046 148 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 148 L C 2.734 179.601 176.870 -0.005 0.000 1.077 148 L CA 1.610 56.302 54.840 -0.247 0.000 0.747 148 L CB -0.867 41.007 42.059 -0.307 0.000 0.896 148 L HN 0.372 nan 8.230 nan 0.000 0.432 149 A N 0.181 122.982 122.820 -0.033 0.000 1.883 149 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 149 A C 2.535 180.130 177.584 0.018 0.000 1.186 149 A CA 1.879 53.929 52.037 0.022 0.000 0.624 149 A CB -0.856 18.139 19.000 -0.008 0.000 0.822 149 A HN 0.405 nan 8.150 nan 0.000 0.444 150 A N -1.242 121.560 122.820 -0.029 0.000 2.024 150 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 150 A C 1.668 179.245 177.584 -0.011 0.000 1.164 150 A CA 1.614 53.630 52.037 -0.036 0.000 0.643 150 A CB -0.354 18.599 19.000 -0.078 0.000 0.806 150 A HN 0.398 nan 8.150 nan 0.000 0.451 151 L N -1.040 120.203 121.223 0.034 0.000 2.611 151 L HA 0.284 4.623 4.340 -0.002 0.000 0.229 151 L C 1.617 178.575 176.870 0.148 0.000 1.137 151 L CA 0.821 55.718 54.840 0.095 0.000 0.901 151 L CB -0.642 41.512 42.059 0.159 0.000 1.098 151 L HN 0.599 nan 8.230 nan 0.000 0.456 152 G N -1.145 107.728 108.800 0.122 0.000 2.160 152 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.251 152 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.251 152 G C 0.263 175.215 174.900 0.087 0.000 1.008 152 G CA -0.221 44.926 45.100 0.078 0.000 0.724 152 G HN 0.173 nan 8.290 nan 0.000 0.514 153 F N -0.183 119.779 119.950 0.019 0.000 2.484 153 F HA 0.456 4.982 4.527 -0.001 0.000 0.360 153 F C 0.984 176.814 175.800 0.050 0.000 1.101 153 F CA -0.179 57.848 58.000 0.046 0.000 1.251 153 F CB 1.342 40.377 39.000 0.058 0.000 1.132 153 F HN -0.015 nan 8.300 nan 0.000 0.570 154 V N 3.407 123.422 119.914 0.169 0.000 2.398 154 V HA 0.452 4.571 4.120 -0.002 0.000 0.286 154 V C 0.253 176.429 176.094 0.138 0.000 1.026 154 V CA -1.283 61.087 62.300 0.117 0.000 0.868 154 V CB 0.939 32.792 31.823 0.050 0.000 0.982 154 V HN 0.742 nan 8.190 nan 0.000 0.443 155 K N 2.884 123.359 120.400 0.125 0.000 2.451 155 K HA 0.210 4.529 4.320 -0.002 0.000 0.280 155 K C 0.572 177.210 176.600 0.063 0.000 1.020 155 K CA 0.214 56.564 56.287 0.105 0.000 1.008 155 K CB -0.037 32.519 32.500 0.093 0.000 0.917 155 K HN 0.918 nan 8.250 nan 0.000 0.478 156 E N 0.287 120.516 120.200 0.048 0.000 2.372 156 E HA 0.256 4.605 4.350 -0.002 0.000 0.201 156 E C 0.922 177.526 176.600 0.005 0.000 0.938 156 E CA 0.552 56.969 56.400 0.029 0.000 0.944 156 E CB 0.798 30.519 29.700 0.036 0.000 0.937 156 E HN 0.920 nan 8.360 nan 0.000 0.495 157 G N 1.126 109.917 108.800 -0.015 0.000 2.455 157 G HA2 0.067 4.026 3.960 -0.002 0.000 0.223 157 G HA3 0.067 4.026 3.960 -0.002 0.000 0.223 157 G C -1.686 173.172 174.900 -0.071 0.000 1.226 157 G CA -0.656 44.426 45.100 -0.031 0.000 0.948 157 G HN 0.034 nan 8.290 nan 0.000 0.478 158 E N -0.679 119.476 120.200 -0.076 0.000 2.304 158 E HA 0.615 4.964 4.350 -0.002 0.000 0.277 158 E C -0.792 175.753 176.600 -0.092 0.000 0.898 158 E CA -0.655 55.685 56.400 -0.101 0.000 0.764 158 E CB 1.799 31.457 29.700 -0.070 0.000 1.216 158 E HN 1.186 nan 8.360 nan 0.000 0.419 159 A N 5.068 127.804 122.820 -0.140 0.000 2.256 159 A HA 0.437 4.756 4.320 -0.002 0.000 0.317 159 A C -0.449 177.154 177.584 0.032 0.000 1.318 159 A CA -0.814 51.173 52.037 -0.085 0.000 0.894 159 A CB 0.587 19.438 19.000 -0.247 0.000 1.165 159 A HN 0.428 nan 8.150 nan 0.000 0.525 160 K N 2.009 122.439 120.400 0.050 0.000 2.295 160 K HA 0.154 4.473 4.320 -0.002 0.000 0.270 160 K C 0.003 176.680 176.600 0.129 0.000 1.011 160 K CA -0.118 56.217 56.287 0.080 0.000 0.953 160 K CB 0.428 32.952 32.500 0.040 0.000 0.956 160 K HN 0.727 nan 8.250 nan 0.000 0.477 161 K N 1.232 121.746 120.400 0.190 0.000 3.257 161 K HA -0.263 4.056 4.320 -0.002 0.000 0.270 161 K C 0.368 177.137 176.600 0.282 0.000 0.984 161 K CA 0.500 56.932 56.287 0.243 0.000 0.739 161 K CB -1.424 31.095 32.500 0.031 0.000 1.351 161 K HN 0.619 nan 8.250 nan 0.000 0.463 162 Y N 0.412 120.862 120.300 0.251 0.000 2.231 162 Y HA 0.162 4.711 4.550 -0.002 0.000 0.294 162 Y C 0.553 176.627 175.900 0.290 0.000 1.120 162 Y CA 0.706 58.889 58.100 0.139 0.000 1.141 162 Y CB 0.490 38.969 38.460 0.032 0.000 1.022 162 Y HN 0.270 nan 8.280 nan 0.000 0.523 163 L N -0.094 121.349 121.223 0.367 0.000 2.401 163 L HA 0.300 4.639 4.340 -0.002 0.000 0.266 163 L C -1.898 175.074 176.870 0.170 0.000 0.991 163 L CA -1.306 53.639 54.840 0.174 0.000 0.818 163 L CB 1.311 43.320 42.059 -0.083 0.000 1.321 163 L HN 0.077 nan 8.230 nan 0.000 0.413 164 Y N 5.203 125.243 120.300 -0.433 0.000 2.452 164 Y HA 0.590 5.139 4.550 -0.001 0.000 0.348 164 Y C -0.456 175.219 175.900 -0.375 0.000 0.985 164 Y CA -0.016 57.605 58.100 -0.799 0.000 1.214 164 Y CB 0.381 38.100 38.460 -1.234 0.000 1.136 164 Y HN 0.436 nan 8.280 nan 0.000 0.523 165 I N 5.646 125.912 120.570 -0.507 0.000 2.478 165 I HA 0.157 4.326 4.170 -0.002 0.000 0.287 165 I C -0.044 175.811 176.117 -0.437 0.000 1.042 165 I CA -1.016 60.087 61.300 -0.330 0.000 1.067 165 I CB 1.652 39.570 38.000 -0.137 0.000 1.233 165 I HN 0.634 nan 8.210 nan 0.000 0.431 166 N N 4.858 123.349 118.700 -0.349 0.000 2.721 166 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 166 N C 0.698 175.977 175.510 -0.385 0.000 1.072 166 N CA 1.422 54.296 53.050 -0.292 0.000 0.710 166 N CB -0.706 37.638 38.487 -0.239 0.000 0.993 166 N HN 1.180 nan 8.380 nan 0.000 0.547 167 G N -2.590 105.833 108.800 -0.628 0.000 2.136 167 G HA2 0.168 4.127 3.960 -0.002 0.000 0.242 167 G HA3 0.168 4.127 3.960 -0.002 0.000 0.242 167 G C 0.087 174.517 174.900 -0.783 0.000 0.989 167 G CA 0.816 45.521 45.100 -0.658 0.000 0.682 167 G HN 1.555 nan 8.290 nan 0.000 0.522 168 A N -1.297 120.907 122.820 -1.027 0.000 2.574 168 A HA 0.665 4.984 4.320 -0.002 0.000 0.297 168 A C -0.687 176.590 177.584 -0.511 0.000 1.062 168 A CA -0.686 51.020 52.037 -0.551 0.000 0.686 168 A CB 0.803 19.667 19.000 -0.227 0.000 1.285 168 A HN 0.793 nan 8.150 nan 0.000 0.403 169 W N 1.719 123.018 121.300 -0.002 0.000 2.304 169 W HA 0.439 5.098 4.660 -0.001 0.000 0.313 169 W C 0.313 176.876 176.519 0.073 0.000 1.323 169 W CA 0.340 57.748 57.345 0.106 0.000 1.223 169 W CB 0.815 30.368 29.460 0.155 0.000 1.237 169 W HN 0.496 nan 8.180 nan 0.000 0.535 170 E N 3.074 123.489 120.200 0.357 0.000 2.166 170 E HA 0.109 4.458 4.350 -0.002 0.000 0.275 170 E C -0.507 176.347 176.600 0.423 0.000 0.941 170 E CA -0.672 55.901 56.400 0.287 0.000 0.784 170 E CB 1.271 31.095 29.700 0.207 0.000 1.115 170 E HN 0.349 nan 8.360 nan 0.000 0.399 171 D N 1.959 122.513 120.400 0.257 0.000 2.472 171 D HA 0.043 4.682 4.640 -0.002 0.000 0.237 171 D C 0.018 176.437 176.300 0.197 0.000 1.141 171 D CA 0.842 54.971 54.000 0.215 0.000 0.875 171 D CB 0.500 41.350 40.800 0.084 0.000 1.192 171 D HN 0.298 nan 8.370 nan 0.000 0.450 172 H N 0.937 119.990 119.070 -0.028 0.000 2.679 172 H HA 0.263 4.819 4.556 -0.001 0.000 0.360 172 H C -0.001 175.132 175.328 -0.324 0.000 1.105 172 H CA -0.962 54.988 56.048 -0.163 0.000 1.196 172 H CB 1.688 31.358 29.762 -0.153 0.000 1.636 172 H HN 0.128 nan 8.280 nan 0.000 0.531 173 I N 4.272 124.590 120.570 -0.420 0.000 2.556 173 I HA 0.024 4.193 4.170 -0.002 0.000 0.284 173 I C 0.470 176.357 176.117 -0.383 0.000 1.114 173 I CA 0.017 61.020 61.300 -0.494 0.000 1.418 173 I CB 0.256 37.730 38.000 -0.877 0.000 1.394 173 I HN 0.297 nan 8.210 nan 0.000 0.552 174 L N 6.621 127.717 121.223 -0.212 0.000 2.289 174 L HA 0.536 4.875 4.340 -0.002 0.000 0.285 174 L C 0.415 177.293 176.870 0.015 0.000 1.049 174 L CA -0.378 54.402 54.840 -0.100 0.000 0.804 174 L CB 1.444 43.441 42.059 -0.103 0.000 1.195 174 L HN 0.709 nan 8.230 nan 0.000 0.428 175 T N -0.687 113.941 114.554 0.123 0.000 2.896 175 T HA 0.800 5.149 4.350 -0.002 0.000 0.297 175 T C -0.480 174.418 174.700 0.330 0.000 1.108 175 T CA -0.698 61.544 62.100 0.236 0.000 1.004 175 T CB 2.118 71.189 68.868 0.337 0.000 1.159 175 T HN 0.674 nan 8.240 nan 0.000 0.499 176 S N 0.336 116.220 115.700 0.308 0.000 2.596 176 S HA 0.738 5.207 4.470 -0.002 0.000 0.270 176 S C -1.542 172.973 174.600 -0.142 0.000 1.155 176 S CA -1.079 57.242 58.200 0.203 0.000 0.827 176 S CB 2.085 65.353 63.200 0.113 0.000 1.130 176 S HN 1.070 nan 8.310 nan 0.000 0.467 177 K N 1.203 121.343 120.400 -0.433 0.000 2.397 177 K HA 0.609 4.928 4.320 -0.002 0.000 0.253 177 K C -1.400 175.129 176.600 -0.119 0.000 0.932 177 K CA -0.877 55.124 56.287 -0.478 0.000 0.795 177 K CB 0.981 32.879 32.500 -1.003 0.000 1.159 177 K HN 0.654 nan 8.250 nan 0.000 0.424 178 I N 3.123 123.585 120.570 -0.180 0.000 2.377 178 I HA 0.174 4.343 4.170 -0.002 0.000 0.293 178 I C -0.191 175.596 176.117 -0.549 0.000 0.987 178 I CA -0.881 60.191 61.300 -0.380 0.000 1.185 178 I CB 1.223 39.012 38.000 -0.350 0.000 1.341 178 I HN 0.631 nan 8.210 nan 0.000 0.455 179 N N 4.952 123.067 118.700 -0.974 0.000 2.469 179 N HA 0.106 4.845 4.740 -0.002 0.000 0.239 179 N C 0.541 175.826 175.510 -0.375 0.000 1.053 179 N CA -0.061 52.372 53.050 -1.028 0.000 0.937 179 N CB 0.579 38.129 38.487 -1.562 0.000 1.163 179 N HN 0.294 nan 8.380 nan 0.000 0.509 180 D N 1.548 121.815 120.400 -0.220 0.000 2.221 180 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 180 D C 0.108 176.416 176.300 0.013 0.000 0.982 180 D CA 1.189 55.157 54.000 -0.053 0.000 0.857 180 D CB 0.246 41.018 40.800 -0.047 0.000 0.934 180 D HN 0.593 nan 8.370 nan 0.000 0.475 181 D N -0.806 119.575 120.400 -0.031 0.000 2.328 181 D HA -0.008 4.631 4.640 -0.002 0.000 0.221 181 D C 0.336 176.647 176.300 0.019 0.000 1.072 181 D CA -0.378 53.615 54.000 -0.011 0.000 0.850 181 D CB -0.358 40.419 40.800 -0.037 0.000 0.922 181 D HN 0.252 nan 8.370 nan 0.000 0.516 182 W N 2.640 123.868 121.300 -0.119 0.000 2.480 182 W HA 0.137 4.796 4.660 -0.002 0.000 0.337 182 W C 0.370 176.830 176.519 -0.098 0.000 1.201 182 W CA 0.114 57.401 57.345 -0.096 0.000 1.309 182 W CB 0.381 29.838 29.460 -0.005 0.000 1.168 182 W HN -0.173 nan 8.180 nan 0.000 0.566 183 K N 8.645 128.432 120.400 -1.021 0.000 2.265 183 K HA 0.456 4.775 4.320 -0.002 0.000 0.267 183 K C -2.439 173.137 176.600 -1.707 0.000 0.994 183 K CA -1.563 54.119 56.287 -1.010 0.000 0.860 183 K CB 0.326 32.507 32.500 -0.531 0.000 1.099 183 K HN 0.533 nan 8.250 nan 0.000 0.448 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 62.456 63.100 -1.073 0.000 0.800 184 P CB 0.000 31.433 31.700 -0.445 0.000 0.726