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_A 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 0.000 176.202 176.300 -0.163 0.000 2.045 2 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 2 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 3 V N 0.906 120.665 119.914 -0.259 0.000 2.585 3 V HA 0.458 4.576 4.120 -0.002 0.000 0.296 3 V C 0.379 176.170 176.094 -0.505 0.000 1.035 3 V CA 0.555 62.565 62.300 -0.482 0.000 1.084 3 V CB 0.927 32.282 31.823 -0.780 0.000 0.953 3 V HN 0.438 nan 8.190 nan 0.000 0.483 4 S N 3.893 119.144 115.700 -0.748 0.000 2.566 4 S HA 0.773 5.242 4.470 -0.002 0.000 0.273 4 S C -1.273 172.846 174.600 -0.802 0.000 1.157 4 S CA -0.480 57.385 58.200 -0.557 0.000 0.938 4 S CB 0.725 63.758 63.200 -0.278 0.000 1.087 4 S HN 0.435 nan 8.310 nan 0.000 0.474 5 F N 1.977 121.906 119.950 -0.036 0.000 2.520 5 F HA 0.595 5.119 4.527 -0.003 0.000 0.322 5 F C 0.428 176.227 175.800 -0.001 0.000 1.103 5 F CA -0.679 57.322 58.000 0.001 0.000 0.926 5 F CB 1.770 40.780 39.000 0.018 0.000 1.154 5 F HN 0.395 nan 8.300 nan 0.000 0.453 6 E N 2.827 123.139 120.200 0.187 0.000 2.266 6 E HA 0.663 5.011 4.350 -0.002 0.000 0.268 6 E C -1.566 175.133 176.600 0.165 0.000 0.879 6 E CA -0.923 55.502 56.400 0.041 0.000 0.762 6 E CB 2.724 32.422 29.700 -0.004 0.000 1.199 6 E HN 0.476 nan 8.360 nan 0.000 0.422 7 F N -0.289 119.706 119.950 0.075 0.000 2.628 7 F HA 0.495 5.020 4.527 -0.003 0.000 0.309 7 F C 0.393 176.237 175.800 0.074 0.000 1.108 7 F CA -0.901 57.136 58.000 0.061 0.000 0.971 7 F CB 0.863 39.887 39.000 0.040 0.000 1.279 7 F HN 0.526 nan 8.300 nan 0.000 0.441 8 E N 0.715 121.036 120.200 0.202 0.000 3.374 8 E HA -0.320 4.029 4.350 -0.002 0.000 0.375 8 E C 0.430 176.974 176.600 -0.093 0.000 1.535 8 E CA 2.183 58.633 56.400 0.085 0.000 1.664 8 E CB -0.837 28.961 29.700 0.165 0.000 1.707 8 E HN 1.023 nan 8.360 nan 0.000 0.469 9 H N 0.015 118.892 119.070 -0.320 0.000 2.524 9 H HA 0.260 4.814 4.556 -0.002 0.000 0.299 9 H C -0.539 174.348 175.328 -0.735 0.000 1.074 9 H CA -0.050 55.704 56.048 -0.491 0.000 1.115 9 H CB -0.245 29.244 29.762 -0.455 0.000 1.522 9 H HN 0.181 nan 8.280 nan 0.000 0.543 10 Y N 1.097 121.120 120.300 -0.461 0.000 2.509 10 Y HA 0.401 4.949 4.550 -0.003 0.000 0.341 10 Y C 0.200 175.762 175.900 -0.563 0.000 1.038 10 Y CA -1.093 56.655 58.100 -0.587 0.000 1.089 10 Y CB 2.119 40.021 38.460 -0.930 0.000 1.241 10 Y HN 0.157 nan 8.280 nan 0.000 0.468 11 Q N 1.493 121.165 119.800 -0.214 0.000 2.323 11 Q HA 0.686 5.025 4.340 -0.002 0.000 0.271 11 Q C -2.202 173.759 176.000 -0.065 0.000 1.048 11 Q CA -0.781 54.937 55.803 -0.142 0.000 0.792 11 Q CB 2.048 30.738 28.738 -0.080 0.000 1.280 11 Q HN 0.623 nan 8.270 nan 0.000 0.441 12 V N 4.889 124.825 119.914 0.037 0.000 2.370 12 V HA 0.662 4.781 4.120 -0.002 0.000 0.283 12 V C -0.352 175.885 176.094 0.238 0.000 1.023 12 V CA -0.462 61.933 62.300 0.159 0.000 0.857 12 V CB 1.055 33.003 31.823 0.209 0.000 0.985 12 V HN 0.878 nan 8.190 nan 0.000 0.443 13 R N 3.859 124.523 120.500 0.274 0.000 2.752 13 R HA 0.710 5.049 4.340 -0.002 0.000 0.271 13 R C -1.565 174.833 176.300 0.163 0.000 1.026 13 R CA -1.116 55.096 56.100 0.186 0.000 0.901 13 R CB 1.342 31.651 30.300 0.015 0.000 1.243 13 R HN 0.418 nan 8.270 nan 0.000 0.463 14 L N 1.759 122.904 121.223 -0.130 0.000 2.456 14 L HA 0.262 4.601 4.340 -0.002 0.000 0.272 14 L C 0.759 177.608 176.870 -0.035 0.000 1.189 14 L CA -0.436 54.222 54.840 -0.304 0.000 0.846 14 L CB 0.549 42.292 42.059 -0.526 0.000 1.111 14 L HN 0.523 nan 8.230 nan 0.000 0.475 15 I N 3.388 124.022 120.570 0.106 0.000 2.754 15 I HA 0.030 4.198 4.170 -0.002 0.000 0.285 15 I C 0.085 176.270 176.117 0.113 0.000 1.166 15 I CA 0.313 61.686 61.300 0.121 0.000 1.417 15 I CB 0.278 38.367 38.000 0.149 0.000 1.382 15 I HN 0.631 nan 8.210 nan 0.000 0.588 16 K N 3.748 124.176 120.400 0.048 0.000 2.400 16 K HA 0.330 4.649 4.320 -0.002 0.000 0.246 16 K C 0.762 177.375 176.600 0.021 0.000 0.995 16 K CA -0.771 55.541 56.287 0.041 0.000 0.840 16 K CB 1.894 34.406 32.500 0.019 0.000 1.293 16 K HN 0.513 nan 8.250 nan 0.000 0.445 17 S N 0.546 116.259 115.700 0.022 0.000 2.380 17 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 17 S C 1.769 176.374 174.600 0.008 0.000 1.043 17 S CA 2.251 60.461 58.200 0.017 0.000 1.038 17 S CB -0.308 62.900 63.200 0.013 0.000 0.872 17 S HN 0.770 nan 8.310 nan 0.000 0.456 18 S N 1.446 117.146 115.700 -0.001 0.000 2.500 18 S HA -0.082 4.387 4.470 -0.002 0.000 0.239 18 S C 0.849 175.435 174.600 -0.023 0.000 0.989 18 S CA 0.881 59.075 58.200 -0.010 0.000 0.951 18 S CB -0.311 62.881 63.200 -0.014 0.000 0.759 18 S HN 0.366 nan 8.310 nan 0.000 0.523 19 D N 1.720 122.101 120.400 -0.033 0.000 2.336 19 D HA 0.333 4.971 4.640 -0.002 0.000 0.229 19 D C 1.869 178.110 176.300 -0.099 0.000 1.061 19 D CA 0.648 54.606 54.000 -0.071 0.000 0.875 19 D CB -0.105 40.640 40.800 -0.091 0.000 0.904 19 D HN 0.522 nan 8.370 nan 0.000 0.525 20 A N 0.401 123.195 122.820 -0.043 0.000 1.892 20 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 20 A C 2.409 179.964 177.584 -0.048 0.000 1.188 20 A CA 1.304 53.337 52.037 -0.008 0.000 0.631 20 A CB -0.590 18.441 19.000 0.052 0.000 0.822 20 A HN 0.189 nan 8.150 nan 0.000 0.447 21 V N -1.152 118.740 119.914 -0.037 0.000 2.323 21 V HA -0.168 3.951 4.120 -0.002 0.000 0.244 21 V C 2.769 178.828 176.094 -0.059 0.000 1.041 21 V CA 2.383 64.667 62.300 -0.026 0.000 1.025 21 V CB -0.988 30.830 31.823 -0.007 0.000 0.656 21 V HN 0.687 nan 8.190 nan 0.000 0.451 22 T N -0.516 113.990 114.554 -0.080 0.000 2.821 22 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 22 T C 1.854 176.463 174.700 -0.152 0.000 1.046 22 T CA 1.654 63.703 62.100 -0.085 0.000 1.139 22 T CB -0.252 68.573 68.868 -0.071 0.000 0.871 22 T HN 0.266 nan 8.240 nan 0.000 0.454 23 I N 1.446 121.841 120.570 -0.292 0.000 2.315 23 I HA 0.077 4.245 4.170 -0.002 0.000 0.248 23 I C 2.500 178.354 176.117 -0.438 0.000 1.117 23 I CA 1.248 62.251 61.300 -0.496 0.000 1.404 23 I CB -0.840 36.621 38.000 -0.898 0.000 1.071 23 I HN 0.286 nan 8.210 nan 0.000 0.419 24 A N 0.497 123.085 122.820 -0.386 0.000 1.865 24 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 24 A C 2.110 179.740 177.584 0.076 0.000 1.191 24 A CA 2.135 54.118 52.037 -0.089 0.000 0.623 24 A CB -1.006 18.017 19.000 0.038 0.000 0.826 24 A HN 0.530 nan 8.150 nan 0.000 0.444 25 N N -1.267 117.452 118.700 0.033 0.000 2.094 25 N HA -0.209 4.530 4.740 -0.002 0.000 0.191 25 N C 1.545 177.097 175.510 0.070 0.000 1.023 25 N CA 1.833 54.920 53.050 0.062 0.000 0.857 25 N CB -0.731 37.779 38.487 0.039 0.000 1.013 25 N HN 0.713 nan 8.380 nan 0.000 0.426 26 Y N 0.497 120.730 120.300 -0.113 0.000 2.145 26 Y HA -0.076 4.473 4.550 -0.001 0.000 0.286 26 Y C 0.612 176.436 175.900 -0.127 0.000 1.145 26 Y CA 0.958 58.939 58.100 -0.198 0.000 1.148 26 Y CB -0.386 37.828 38.460 -0.410 0.000 0.981 26 Y HN -0.173 nan 8.280 nan 0.000 0.507 30 N N 0.874 119.538 118.700 -0.060 0.000 2.235 30 N HA 0.017 4.756 4.740 -0.002 0.000 0.209 30 N C 1.438 177.035 175.510 0.145 0.000 1.122 30 N CA 0.676 53.720 53.050 -0.010 0.000 0.845 30 N CB 0.954 39.329 38.487 -0.187 0.000 1.004 30 N HN 0.295 nan 8.380 nan 0.000 0.499 31 R N 0.937 121.537 120.500 0.166 0.000 2.133 31 R HA -0.212 4.127 4.340 -0.002 0.000 0.245 31 R C 1.775 178.217 176.300 0.237 0.000 1.137 31 R CA 1.831 58.041 56.100 0.183 0.000 0.947 31 R CB -1.913 28.314 30.300 -0.122 0.000 0.865 31 R HN 0.512 nan 8.270 nan 0.000 0.437 32 H N -2.280 116.821 119.070 0.051 0.000 2.333 32 H HA -0.082 4.472 4.556 -0.002 0.000 0.302 32 H C 2.672 178.061 175.328 0.101 0.000 1.075 32 H CA 1.222 57.302 56.048 0.053 0.000 1.348 32 H CB -0.051 29.727 29.762 0.026 0.000 1.393 32 H HN 0.854 nan 8.280 nan 0.000 0.509 33 H N 0.229 119.437 119.070 0.231 0.000 2.457 33 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 33 H C 2.078 177.605 175.328 0.331 0.000 1.092 33 H CA 1.525 57.712 56.048 0.232 0.000 1.309 33 H CB -0.259 29.612 29.762 0.183 0.000 1.382 33 H HN 0.061 nan 8.280 nan 0.000 0.535 34 L N -0.019 121.384 121.223 0.299 0.000 2.354 34 L HA 0.355 4.693 4.340 -0.002 0.000 0.212 34 L C 3.098 180.137 176.870 0.282 0.000 1.091 34 L CA 1.175 56.227 54.840 0.354 0.000 0.828 34 L CB -0.918 41.350 42.059 0.348 0.000 0.973 34 L HN 0.599 nan 8.230 nan 0.000 0.461 35 A N 1.073 123.999 122.820 0.177 0.000 1.903 35 A HA -0.172 4.146 4.320 -0.002 0.000 0.219 35 A C -0.165 177.391 177.584 -0.047 0.000 1.191 35 A CA 2.166 54.243 52.037 0.067 0.000 0.638 35 A CB -1.960 17.054 19.000 0.022 0.000 0.823 35 A HN 0.357 nan 8.150 nan 0.000 0.451 36 P HA -0.078 nan 4.420 nan 0.000 0.226 36 P C 0.561 177.561 177.300 -0.501 0.000 1.153 36 P CA 0.946 63.783 63.100 -0.439 0.000 0.777 36 P CB -0.125 31.156 31.700 -0.699 0.000 0.794 37 W N -0.318 120.988 121.300 0.011 0.000 2.993 37 W HA 0.243 4.902 4.660 -0.002 0.000 0.290 37 W C 0.812 177.358 176.519 0.045 0.000 1.203 37 W CA -0.113 57.248 57.345 0.028 0.000 1.582 37 W CB 0.562 30.049 29.460 0.046 0.000 1.033 37 W HN -0.151 nan 8.180 nan 0.000 0.594 38 E N -0.402 119.928 120.200 0.218 0.000 2.369 38 E HA 0.280 4.629 4.350 -0.002 0.000 0.270 38 E C -2.490 174.137 176.600 0.045 0.000 0.909 38 E CA -2.353 54.135 56.400 0.147 0.000 0.775 38 E CB 2.065 31.861 29.700 0.160 0.000 1.270 38 E HN -0.497 nan 8.360 nan 0.000 0.445 39 P HA -0.052 nan 4.420 nan 0.000 0.267 39 P C -0.761 176.495 177.300 -0.074 0.000 1.200 39 P CA -0.024 63.048 63.100 -0.047 0.000 0.772 39 P CB 0.423 32.082 31.700 -0.067 0.000 0.855 40 K N 2.774 123.141 120.400 -0.055 0.000 2.543 40 K HA -0.081 4.238 4.320 -0.002 0.000 0.279 40 K C -0.208 176.326 176.600 -0.109 0.000 1.001 40 K CA 0.583 56.847 56.287 -0.039 0.000 1.088 40 K CB 0.205 32.697 32.500 -0.013 0.000 0.863 40 K HN 0.288 nan 8.250 nan 0.000 0.488 41 R N 1.754 122.199 120.500 -0.092 0.000 2.664 41 R HA 0.182 4.521 4.340 -0.002 0.000 0.286 41 R C -0.400 175.890 176.300 -0.016 0.000 0.967 41 R CA -0.445 55.499 56.100 -0.260 0.000 0.933 41 R CB 1.795 31.660 30.300 -0.724 0.000 1.146 41 R HN 0.837 nan 8.270 nan 0.000 0.468 42 S N 0.670 116.332 115.700 -0.062 0.000 2.596 42 S HA -0.048 4.420 4.470 -0.002 0.000 0.260 42 S C 1.120 175.862 174.600 0.236 0.000 1.336 42 S CA -0.243 58.002 58.200 0.076 0.000 0.993 42 S CB 0.531 63.742 63.200 0.018 0.000 0.923 42 S HN 0.807 nan 8.310 nan 0.000 0.567 43 H N 1.169 120.352 119.070 0.189 0.000 2.353 43 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 43 H C 2.184 177.668 175.328 0.260 0.000 1.090 43 H CA 1.580 57.799 56.048 0.285 0.000 1.327 43 H CB -0.596 29.270 29.762 0.173 0.000 1.383 43 H HN 0.818 nan 8.280 nan 0.000 0.508 44 A N 0.679 123.518 122.820 0.031 0.000 2.024 44 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 44 A C 2.181 179.692 177.584 -0.121 0.000 1.164 44 A CA 1.161 53.150 52.037 -0.081 0.000 0.643 44 A CB -1.244 17.720 19.000 -0.060 0.000 0.806 44 A HN 0.557 nan 8.150 nan 0.000 0.451 45 F N -0.802 118.952 119.950 -0.326 0.000 2.307 45 F HA -0.111 4.414 4.527 -0.002 0.000 0.301 45 F C 1.038 176.663 175.800 -0.291 0.000 1.076 45 F CA 1.299 58.992 58.000 -0.511 0.000 1.383 45 F CB -0.075 38.436 39.000 -0.814 0.000 1.055 45 F HN 0.241 nan 8.300 nan 0.000 0.526 46 F N -0.697 119.358 119.950 0.174 0.000 2.653 46 F HA 0.212 4.738 4.527 -0.002 0.000 0.304 46 F C 0.800 176.643 175.800 0.072 0.000 1.092 46 F CA -0.041 58.061 58.000 0.170 0.000 1.279 46 F CB -0.682 38.427 39.000 0.182 0.000 1.044 46 F HN -0.242 nan 8.300 nan 0.000 0.564 47 T N -3.472 111.169 114.554 0.144 0.000 2.888 47 T HA 0.371 4.719 4.350 -0.002 0.000 0.284 47 T C -2.102 172.697 174.700 0.165 0.000 1.017 47 T CA -2.361 59.792 62.100 0.089 0.000 1.022 47 T CB 2.388 71.240 68.868 -0.027 0.000 1.013 47 T HN -0.305 nan 8.240 nan 0.000 0.465 48 P HA -0.130 nan 4.420 nan 0.000 0.216 48 P C 1.613 178.980 177.300 0.113 0.000 1.150 48 P CA 0.972 64.144 63.100 0.120 0.000 0.837 48 P CB 0.129 31.869 31.700 0.067 0.000 0.786 49 E N -0.411 119.830 120.200 0.068 0.000 2.110 49 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 49 E C 2.300 178.907 176.600 0.012 0.000 0.988 49 E CA 1.769 58.192 56.400 0.038 0.000 0.804 49 E CB -1.746 27.970 29.700 0.026 0.000 0.745 49 E HN 0.245 nan 8.360 nan 0.000 0.458 50 G N 0.434 109.228 108.800 -0.010 0.000 2.422 50 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 50 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 50 G C 1.170 175.940 174.900 -0.217 0.000 1.146 50 G CA 0.556 45.581 45.100 -0.125 0.000 0.769 50 G HN 0.285 nan 8.290 nan 0.000 0.547 51 W N 1.286 122.513 121.300 -0.122 0.000 2.418 51 W HA 0.149 4.807 4.660 -0.003 0.000 0.292 51 W C 2.999 179.454 176.519 -0.107 0.000 1.213 51 W CA 1.764 59.025 57.345 -0.140 0.000 1.283 51 W CB 0.003 29.376 29.460 -0.145 0.000 1.119 51 W HN 0.274 nan 8.180 nan 0.000 0.542 52 K N 0.231 120.704 120.400 0.121 0.000 2.052 52 K HA -0.288 4.031 4.320 -0.002 0.000 0.215 52 K C 1.607 178.208 176.600 0.002 0.000 1.053 52 K CA 2.097 58.416 56.287 0.053 0.000 0.934 52 K CB -1.228 31.291 32.500 0.032 0.000 0.717 52 K HN 0.237 nan 8.250 nan 0.000 0.450 53 Q N -0.621 119.155 119.800 -0.040 0.000 2.020 53 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 53 Q C 2.400 178.333 176.000 -0.111 0.000 0.982 53 Q CA 1.763 57.521 55.803 -0.074 0.000 0.838 53 Q CB -0.336 28.347 28.738 -0.090 0.000 0.899 53 Q HN 0.685 nan 8.270 nan 0.000 0.423 54 R N 0.396 120.781 120.500 -0.191 0.000 2.103 54 R HA -0.123 4.216 4.340 -0.002 0.000 0.242 54 R C 2.427 178.638 176.300 -0.147 0.000 1.142 54 R CA 1.110 57.045 56.100 -0.275 0.000 0.960 54 R CB -0.236 29.680 30.300 -0.641 0.000 0.858 54 R HN 0.187 nan 8.270 nan 0.000 0.439 55 L N -0.037 121.165 121.223 -0.035 0.000 2.093 55 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 55 L C 2.005 178.845 176.870 -0.051 0.000 1.085 55 L CA 0.468 55.305 54.840 -0.005 0.000 0.755 55 L CB -0.311 41.785 42.059 0.063 0.000 0.904 55 L HN 0.188 nan 8.230 nan 0.000 0.435 56 L N -0.515 120.680 121.223 -0.046 0.000 2.083 56 L HA -0.229 4.109 4.340 -0.002 0.000 0.209 56 L C 2.576 179.404 176.870 -0.069 0.000 1.083 56 L CA 1.687 56.498 54.840 -0.048 0.000 0.752 56 L CB -0.970 41.066 42.059 -0.037 0.000 0.899 56 L HN 0.300 nan 8.230 nan 0.000 0.433 57 Q N -1.113 118.634 119.800 -0.089 0.000 2.083 57 Q HA -0.128 4.211 4.340 -0.002 0.000 0.198 57 Q C 2.370 178.290 176.000 -0.135 0.000 0.969 57 Q CA 1.108 56.853 55.803 -0.097 0.000 0.838 57 Q CB -0.113 28.566 28.738 -0.100 0.000 0.900 57 Q HN 0.436 nan 8.270 nan 0.000 0.436 58 L N -0.283 120.834 121.223 -0.177 0.000 2.017 58 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 58 L C 2.340 178.916 176.870 -0.491 0.000 1.073 58 L CA 0.754 55.406 54.840 -0.315 0.000 0.745 58 L CB -0.496 41.389 42.059 -0.291 0.000 0.894 58 L HN 0.104 nan 8.230 nan 0.000 0.432 59 V N -0.078 119.662 119.914 -0.289 0.000 2.380 59 V HA -0.318 3.801 4.120 -0.002 0.000 0.251 59 V C 2.544 178.582 176.094 -0.094 0.000 1.063 59 V CA 2.029 64.240 62.300 -0.147 0.000 1.055 59 V CB -0.422 31.380 31.823 -0.035 0.000 0.657 59 V HN 0.438 nan 8.190 nan 0.000 0.455 60 E N 0.064 120.203 120.200 -0.101 0.000 2.072 60 E HA -0.117 4.231 4.350 -0.002 0.000 0.190 60 E C 2.025 178.589 176.600 -0.060 0.000 0.982 60 E CA 1.200 57.566 56.400 -0.055 0.000 0.803 60 E CB -0.326 29.345 29.700 -0.048 0.000 0.755 60 E HN 0.574 nan 8.360 nan 0.000 0.453 61 L N -0.493 120.657 121.223 -0.122 0.000 2.083 61 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 61 L C 2.330 179.132 176.870 -0.114 0.000 1.083 61 L CA 1.476 56.245 54.840 -0.119 0.000 0.752 61 L CB -0.561 41.414 42.059 -0.140 0.000 0.899 61 L HN 0.313 nan 8.230 nan 0.000 0.433 62 H N 0.026 119.013 119.070 -0.138 0.000 2.352 62 H HA -0.188 4.367 4.556 -0.001 0.000 0.299 62 H C 2.537 177.850 175.328 -0.024 0.000 1.097 62 H CA 1.323 57.287 56.048 -0.140 0.000 1.311 62 H CB 0.004 29.747 29.762 -0.032 0.000 1.377 62 H HN 0.357 nan 8.280 nan 0.000 0.504 63 K N 0.648 121.120 120.400 0.121 0.000 2.057 63 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 63 K C 1.845 178.501 176.600 0.094 0.000 1.049 63 K CA 1.758 58.107 56.287 0.102 0.000 0.931 63 K CB -1.756 30.783 32.500 0.065 0.000 0.714 63 K HN 0.823 nan 8.250 nan 0.000 0.440 64 H N 0.381 119.489 119.070 0.063 0.000 2.537 64 H HA 0.358 4.913 4.556 -0.002 0.000 0.295 64 H C 0.734 176.113 175.328 0.085 0.000 1.054 64 H CA 0.126 56.215 56.048 0.069 0.000 1.156 64 H CB -0.851 28.939 29.762 0.046 0.000 1.468 64 H HN 0.541 nan 8.280 nan 0.000 0.551 65 N N -0.126 118.632 118.700 0.096 0.000 2.721 65 N HA -0.157 4.582 4.740 -0.002 0.000 0.249 65 N C 0.792 176.322 175.510 0.034 0.000 1.072 65 N CA 0.930 54.080 53.050 0.168 0.000 0.710 65 N CB -1.280 37.443 38.487 0.393 0.000 0.993 65 N HN 0.659 nan 8.380 nan 0.000 0.547 66 L N -1.151 119.997 121.223 -0.125 0.000 2.513 66 L HA 0.301 4.640 4.340 -0.002 0.000 0.222 66 L C 0.876 177.688 176.870 -0.097 0.000 1.096 66 L CA 0.665 55.478 54.840 -0.044 0.000 0.857 66 L CB 0.261 42.313 42.059 -0.012 0.000 1.026 66 L HN 0.342 nan 8.230 nan 0.000 0.469 67 A N -0.793 121.791 122.820 -0.393 0.000 2.599 67 A HA 0.651 4.969 4.320 -0.002 0.000 0.294 67 A C -1.862 175.481 177.584 -0.401 0.000 1.055 67 A CA -0.358 51.564 52.037 -0.192 0.000 0.683 67 A CB 0.775 19.786 19.000 0.019 0.000 1.278 67 A HN -0.020 nan 8.150 nan 0.000 0.412 68 F N 0.825 121.068 119.950 0.488 0.000 2.828 68 F HA 0.393 4.919 4.527 -0.002 0.000 0.355 68 F C -0.781 175.274 175.800 0.425 0.000 1.200 68 F CA -0.231 58.008 58.000 0.397 0.000 1.062 68 F CB 1.589 40.819 39.000 0.385 0.000 1.351 68 F HN 0.603 nan 8.300 nan 0.000 0.504 69 Y N 4.072 124.638 120.300 0.444 0.000 2.417 69 Y HA 0.591 5.139 4.550 -0.003 0.000 0.336 69 Y C -1.078 174.918 175.900 0.160 0.000 0.961 69 Y CA -0.983 57.327 58.100 0.349 0.000 1.215 69 Y CB 0.474 39.127 38.460 0.320 0.000 1.120 69 Y HN 0.427 nan 8.280 nan 0.000 0.499 70 F N 5.184 125.285 119.950 0.252 0.000 2.397 70 F HA 0.525 5.050 4.527 -0.004 0.000 0.331 70 F C -0.053 175.820 175.800 0.122 0.000 1.090 70 F CA -0.800 57.314 58.000 0.190 0.000 1.065 70 F CB 1.292 40.380 39.000 0.147 0.000 1.184 70 F HN 0.254 nan 8.300 nan 0.000 0.499 71 V N 0.446 120.531 119.914 0.284 0.000 2.769 71 V HA 0.766 4.885 4.120 -0.002 0.000 0.312 71 V C -0.793 175.318 176.094 0.028 0.000 1.058 71 V CA -0.979 61.372 62.300 0.085 0.000 0.952 71 V CB 1.498 33.319 31.823 -0.003 0.000 1.019 71 V HN 0.459 nan 8.190 nan 0.000 0.445 72 V N 3.787 123.642 119.914 -0.098 0.000 2.370 72 V HA 0.505 4.624 4.120 -0.002 0.000 0.279 72 V C -0.019 175.987 176.094 -0.147 0.000 1.029 72 V CA -0.398 61.834 62.300 -0.113 0.000 0.870 72 V CB 1.377 33.103 31.823 -0.162 0.000 0.984 72 V HN 0.769 nan 8.190 nan 0.000 0.451 73 V N 3.572 123.435 119.914 -0.085 0.000 2.459 73 V HA 0.354 4.473 4.120 -0.002 0.000 0.295 73 V C -0.126 175.959 176.094 -0.015 0.000 1.029 73 V CA -0.622 61.636 62.300 -0.071 0.000 0.874 73 V CB 1.958 33.751 31.823 -0.049 0.000 0.985 73 V HN 0.872 nan 8.190 nan 0.000 0.438 74 D N 3.773 124.160 120.400 -0.021 0.000 2.352 74 D HA 0.170 4.809 4.640 -0.002 0.000 0.245 74 D C 0.960 177.194 176.300 -0.108 0.000 1.224 74 D CA -0.033 53.953 54.000 -0.024 0.000 0.879 74 D CB 1.220 42.054 40.800 0.056 0.000 1.057 74 D HN 0.468 nan 8.370 nan 0.000 0.491 75 K N 2.450 122.755 120.400 -0.158 0.000 2.148 75 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 75 K C 1.389 177.755 176.600 -0.390 0.000 1.050 75 K CA 0.719 56.891 56.287 -0.191 0.000 0.942 75 K CB 0.222 32.644 32.500 -0.130 0.000 0.724 75 K HN 0.289 nan 8.250 nan 0.000 0.446 76 N N 1.116 119.635 118.700 -0.302 0.000 2.188 76 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 76 N C 0.852 176.132 175.510 -0.384 0.000 1.018 76 N CA 1.149 53.994 53.050 -0.342 0.000 0.858 76 N CB 0.133 38.420 38.487 -0.333 0.000 0.989 76 N HN 0.329 nan 8.380 nan 0.000 0.426 77 E N -0.690 119.343 120.200 -0.279 0.000 2.498 77 E HA 0.077 4.426 4.350 -0.002 0.000 0.203 77 E C -0.588 175.959 176.600 -0.088 0.000 1.013 77 E CA -0.167 56.146 56.400 -0.145 0.000 0.927 77 E CB 0.262 29.969 29.700 0.011 0.000 1.012 77 E HN 0.341 nan 8.360 nan 0.000 0.482 78 H N -0.666 118.398 119.070 -0.010 0.000 2.713 78 H HA -0.167 4.388 4.556 -0.003 0.000 0.311 78 H C -0.032 175.283 175.328 -0.022 0.000 1.175 78 H CA 1.381 57.416 56.048 -0.021 0.000 1.143 78 H CB -2.312 27.437 29.762 -0.021 0.000 1.434 78 H HN 0.257 nan 8.280 nan 0.000 0.418 79 K N 0.547 120.970 120.400 0.038 0.000 2.422 79 K HA 0.691 5.010 4.320 -0.002 0.000 0.251 79 K C 0.184 176.746 176.600 -0.063 0.000 0.933 79 K CA -0.483 55.810 56.287 0.009 0.000 0.798 79 K CB 1.890 34.413 32.500 0.038 0.000 1.238 79 K HN 0.196 nan 8.250 nan 0.000 0.428 80 I N 2.354 122.861 120.570 -0.105 0.000 2.496 80 I HA 0.214 4.383 4.170 -0.002 0.000 0.285 80 I C 0.994 176.940 176.117 -0.285 0.000 1.080 80 I CA 0.059 61.215 61.300 -0.240 0.000 1.404 80 I CB 0.857 38.658 38.000 -0.332 0.000 1.403 80 I HN 0.812 nan 8.210 nan 0.000 0.539 81 I N 2.510 122.840 120.570 -0.400 0.000 4.102 81 I HA 0.642 4.811 4.170 -0.002 0.000 0.325 81 I C 0.340 176.244 176.117 -0.356 0.000 1.471 81 I CA -0.169 60.916 61.300 -0.358 0.000 1.133 81 I CB 0.604 38.162 38.000 -0.736 0.000 1.184 81 I HN 0.516 nan 8.210 nan 0.000 0.451 82 G N 0.508 108.915 108.800 -0.654 0.000 2.466 82 G HA2 0.551 4.510 3.960 -0.002 0.000 0.291 82 G HA3 0.551 4.510 3.960 -0.002 0.000 0.291 82 G C -1.185 173.462 174.900 -0.421 0.000 1.460 82 G CA 0.020 44.863 45.100 -0.429 0.000 0.791 82 G HN 0.245 nan 8.290 nan 0.000 0.505 83 T N -2.666 111.787 114.554 -0.167 0.000 2.900 83 T HA 0.745 5.094 4.350 -0.002 0.000 0.303 83 T C -1.331 173.360 174.700 -0.016 0.000 1.142 83 T CA -0.828 61.230 62.100 -0.069 0.000 1.007 83 T CB 2.028 70.926 68.868 0.050 0.000 1.156 83 T HN 1.233 nan 8.240 nan 0.000 0.490 84 V N 1.773 121.665 119.914 -0.037 0.000 2.524 84 V HA 0.699 4.817 4.120 -0.002 0.000 0.297 84 V C -0.296 175.733 176.094 -0.109 0.000 1.035 84 V CA -0.731 61.539 62.300 -0.050 0.000 0.867 84 V CB 1.551 33.349 31.823 -0.041 0.000 1.004 84 V HN 1.114 nan 8.190 nan 0.000 0.426 85 S N 4.687 120.228 115.700 -0.265 0.000 2.498 85 S HA 0.722 5.190 4.470 -0.002 0.000 0.317 85 S C -1.301 173.218 174.600 -0.135 0.000 1.090 85 S CA -0.353 57.726 58.200 -0.202 0.000 1.089 85 S CB 0.561 63.602 63.200 -0.265 0.000 0.997 85 S HN 0.509 nan 8.310 nan 0.000 0.470 86 Y N 3.402 123.913 120.300 0.350 0.000 2.353 86 Y HA 0.508 5.059 4.550 0.001 0.000 0.340 86 Y C 0.900 177.022 175.900 0.369 0.000 0.972 86 Y CA -0.321 58.010 58.100 0.385 0.000 1.157 86 Y CB 1.361 40.123 38.460 0.504 0.000 1.157 86 Y HN 0.752 nan 8.280 nan 0.000 0.495 87 S N 0.827 116.779 115.700 0.421 0.000 2.697 87 S HA 0.483 4.952 4.470 -0.002 0.000 0.289 87 S C -0.292 174.482 174.600 0.290 0.000 1.149 87 S CA -1.111 57.281 58.200 0.319 0.000 0.850 87 S CB 1.552 64.906 63.200 0.257 0.000 1.151 87 S HN 0.742 nan 8.310 nan 0.000 0.491 88 N N -0.554 118.271 118.700 0.208 0.000 2.758 88 N HA -0.123 4.615 4.740 -0.002 0.000 0.248 88 N C -1.024 174.610 175.510 0.206 0.000 1.076 88 N CA 0.587 53.747 53.050 0.183 0.000 0.696 88 N CB -1.404 37.193 38.487 0.183 0.000 0.979 88 N HN 0.664 nan 8.380 nan 0.000 0.550 89 I N 0.579 121.274 120.570 0.209 0.000 2.416 89 I HA 0.124 4.293 4.170 -0.002 0.000 0.288 89 I C 0.526 176.744 176.117 0.168 0.000 1.051 89 I CA 0.212 61.638 61.300 0.210 0.000 1.375 89 I CB 1.088 39.251 38.000 0.272 0.000 1.407 89 I HN 0.054 nan 8.210 nan 0.000 0.516 90 T N 6.197 120.837 114.554 0.142 0.000 2.841 90 T HA 0.487 4.835 4.350 -0.002 0.000 0.283 90 T C 0.289 175.021 174.700 0.054 0.000 1.000 90 T CA -0.851 61.327 62.100 0.130 0.000 0.977 90 T CB 1.939 70.948 68.868 0.235 0.000 0.979 90 T HN 0.402 nan 8.240 nan 0.000 0.446 91 R N 0.872 121.379 120.500 0.011 0.000 2.271 91 R HA 0.443 4.782 4.340 -0.002 0.000 0.175 91 R C 0.396 176.410 176.300 -0.477 0.000 1.055 91 R CA -1.045 54.959 56.100 -0.159 0.000 1.336 91 R CB -0.500 29.843 30.300 0.072 0.000 1.733 91 R HN 0.601 nan 8.270 nan 0.000 0.565 92 F N 4.712 124.326 119.950 -0.560 0.000 2.635 92 F HA -0.010 4.515 4.527 -0.002 0.000 0.379 92 F C -1.352 174.389 175.800 -0.098 0.000 1.094 92 F CA -0.776 57.057 58.000 -0.277 0.000 1.300 92 F CB 0.599 39.625 39.000 0.042 0.000 1.035 92 F HN 0.211 nan 8.300 nan 0.000 0.581 93 P HA 0.040 nan 4.420 nan 0.000 0.269 93 P C 0.454 177.558 177.300 -0.327 0.000 1.478 93 P CA 0.327 62.757 63.100 -1.117 0.000 1.045 93 P CB 0.045 30.927 31.700 -1.364 0.000 1.512 94 F N 0.946 120.670 119.950 -0.376 0.000 2.514 94 F HA 0.203 4.729 4.527 -0.002 0.000 0.281 94 F C 1.045 176.797 175.800 -0.081 0.000 1.060 94 F CA 0.185 58.073 58.000 -0.188 0.000 1.397 94 F CB -0.521 38.409 39.000 -0.117 0.000 1.129 94 F HN -0.031 nan 8.300 nan 0.000 0.620 95 H N -0.049 119.041 119.070 0.033 0.000 2.604 95 H HA -0.082 4.473 4.556 -0.001 0.000 0.321 95 H C -0.118 175.116 175.328 -0.157 0.000 1.132 95 H CA 0.742 56.779 56.048 -0.018 0.000 1.129 95 H CB -1.711 28.005 29.762 -0.078 0.000 1.526 95 H HN 0.304 nan 8.280 nan 0.000 0.415 96 A N -0.274 122.400 122.820 -0.245 0.000 2.515 96 A HA 0.887 5.206 4.320 -0.002 0.000 0.296 96 A C 0.365 177.855 177.584 -0.157 0.000 1.094 96 A CA 0.043 51.813 52.037 -0.445 0.000 0.718 96 A CB 2.471 20.564 19.000 -1.512 0.000 1.307 96 A HN 0.610 nan 8.150 nan 0.000 0.408 97 G N -0.999 107.796 108.800 -0.009 0.000 2.660 97 G HA2 0.535 4.493 3.960 -0.002 0.000 0.290 97 G HA3 0.535 4.493 3.960 -0.002 0.000 0.290 97 G C -1.794 173.267 174.900 0.269 0.000 1.432 97 G CA -0.563 44.650 45.100 0.189 0.000 0.807 97 G HN 1.131 nan 8.290 nan 0.000 0.485 98 H N -0.892 118.314 119.070 0.228 0.000 2.458 98 H HA 0.661 5.216 4.556 -0.002 0.000 0.330 98 H C -0.691 174.748 175.328 0.185 0.000 1.111 98 H CA -0.612 55.558 56.048 0.203 0.000 1.245 98 H CB 1.860 31.721 29.762 0.165 0.000 1.456 98 H HN 0.430 nan 8.280 nan 0.000 0.488 99 V N 5.198 124.909 119.914 -0.338 0.000 2.435 99 V HA 0.756 4.875 4.120 -0.002 0.000 0.290 99 V C -0.108 175.709 176.094 -0.460 0.000 1.030 99 V CA 0.236 62.310 62.300 -0.377 0.000 0.881 99 V CB 1.107 32.770 31.823 -0.268 0.000 0.983 99 V HN 0.979 nan 8.190 nan 0.000 0.445 100 G N 5.549 114.211 108.800 -0.231 0.000 2.591 100 G HA2 0.756 4.715 3.960 -0.002 0.000 0.306 100 G HA3 0.756 4.715 3.960 -0.002 0.000 0.306 100 G C -1.693 173.107 174.900 -0.167 0.000 1.334 100 G CA -0.561 44.414 45.100 -0.208 0.000 0.981 100 G HN 1.084 nan 8.290 nan 0.000 0.491 101 Y N -0.588 119.683 120.300 -0.048 0.000 2.625 101 Y HA 0.841 5.389 4.550 -0.002 0.000 0.338 101 Y C -0.118 175.807 175.900 0.042 0.000 1.123 101 Y CA -1.328 56.742 58.100 -0.050 0.000 1.046 101 Y CB 1.773 40.155 38.460 -0.130 0.000 1.299 101 Y HN 0.863 nan 8.280 nan 0.000 0.464 102 S N 1.486 117.355 115.700 0.282 0.000 2.570 102 S HA 0.814 5.282 4.470 -0.002 0.000 0.270 102 S C -2.256 172.484 174.600 0.235 0.000 1.149 102 S CA -0.698 57.669 58.200 0.279 0.000 0.837 102 S CB 2.266 65.703 63.200 0.395 0.000 1.124 102 S HN 1.057 nan 8.310 nan 0.000 0.465 103 L N 1.609 122.962 121.223 0.217 0.000 2.422 103 L HA 0.547 4.886 4.340 -0.002 0.000 0.264 103 L C -0.750 176.255 176.870 0.226 0.000 0.984 103 L CA -0.259 54.683 54.840 0.170 0.000 0.819 103 L CB 1.978 44.080 42.059 0.071 0.000 1.330 103 L HN 0.998 nan 8.230 nan 0.000 0.410 104 D N 1.327 121.901 120.400 0.291 0.000 2.525 104 D HA -0.063 4.575 4.640 -0.002 0.000 0.235 104 D C 0.874 177.312 176.300 0.231 0.000 1.137 104 D CA 0.852 55.012 54.000 0.266 0.000 0.868 104 D CB 1.328 42.322 40.800 0.325 0.000 1.180 104 D HN 0.752 nan 8.370 nan 0.000 0.465 105 S N 3.049 118.845 115.700 0.160 0.000 2.447 105 S HA -0.130 4.339 4.470 -0.002 0.000 0.233 105 S C 1.167 175.836 174.600 0.115 0.000 1.006 105 S CA 0.521 58.794 58.200 0.121 0.000 0.957 105 S CB 0.112 63.371 63.200 0.098 0.000 0.773 105 S HN 0.523 nan 8.310 nan 0.000 0.507 106 E N 0.258 120.547 120.200 0.148 0.000 2.482 106 E HA 0.057 4.406 4.350 -0.002 0.000 0.196 106 E C 0.153 176.695 176.600 -0.096 0.000 1.047 106 E CA 0.505 56.919 56.400 0.025 0.000 0.869 106 E CB -0.201 29.493 29.700 -0.010 0.000 0.836 106 E HN 0.805 nan 8.360 nan 0.000 0.520 107 Y N 0.307 120.640 120.300 0.055 0.000 2.555 107 Y HA 0.172 4.721 4.550 -0.002 0.000 0.259 107 Y C 0.952 176.855 175.900 0.006 0.000 1.179 107 Y CA -0.430 57.698 58.100 0.046 0.000 1.230 107 Y CB 0.558 39.047 38.460 0.048 0.000 1.146 107 Y HN -0.095 nan 8.280 nan 0.000 0.526 108 Q N -0.010 119.848 119.800 0.098 0.000 2.394 108 Q HA 0.389 4.728 4.340 -0.002 0.000 0.248 108 Q C 1.179 177.186 176.000 0.011 0.000 0.992 108 Q CA 1.416 57.243 55.803 0.039 0.000 0.888 108 Q CB 0.732 29.482 28.738 0.021 0.000 1.257 108 Q HN 0.557 nan 8.270 nan 0.000 0.462 109 G N 1.967 110.760 108.800 -0.013 0.000 2.159 109 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.256 109 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.256 109 G C 0.411 175.300 174.900 -0.018 0.000 0.977 109 G CA 0.525 45.613 45.100 -0.021 0.000 0.652 109 G HN 0.555 nan 8.290 nan 0.000 0.531 110 K N -0.324 120.068 120.400 -0.013 0.000 2.387 110 K HA 0.493 4.812 4.320 -0.002 0.000 0.203 110 K C 1.742 178.314 176.600 -0.046 0.000 1.030 110 K CA 0.747 57.032 56.287 -0.003 0.000 1.099 110 K CB 0.552 33.081 32.500 0.048 0.000 0.863 110 K HN 1.254 nan 8.250 nan 0.000 0.529 111 G N 1.414 110.164 108.800 -0.085 0.000 2.168 111 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 111 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 111 G C 0.309 175.092 174.900 -0.194 0.000 0.997 111 G CA 0.339 45.355 45.100 -0.140 0.000 0.708 111 G HN 0.255 nan 8.290 nan 0.000 0.520 115 R N 0.938 121.193 120.500 -0.410 0.000 2.081 115 R HA 0.046 4.385 4.340 -0.002 0.000 0.235 115 R C 2.174 178.199 176.300 -0.460 0.000 1.131 115 R CA 1.734 57.494 56.100 -0.567 0.000 0.960 115 R CB -0.234 29.415 30.300 -1.084 0.000 0.856 115 R HN 0.276 nan 8.270 nan 0.000 0.436 116 A N 0.821 123.460 122.820 -0.302 0.000 1.902 116 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 116 A C 2.386 179.812 177.584 -0.264 0.000 1.181 116 A CA 1.531 53.473 52.037 -0.160 0.000 0.623 116 A CB -0.521 18.428 19.000 -0.085 0.000 0.818 116 A HN 0.123 nan 8.150 nan 0.000 0.443 117 V N 0.704 120.439 119.914 -0.298 0.000 2.379 117 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 117 V C 2.454 178.416 176.094 -0.221 0.000 1.044 117 V CA 2.039 64.180 62.300 -0.265 0.000 1.036 117 V CB -1.025 30.559 31.823 -0.398 0.000 0.664 117 V HN 0.670 nan 8.190 nan 0.000 0.453 118 N N 0.414 118.959 118.700 -0.258 0.000 2.104 118 N HA -0.161 4.577 4.740 -0.002 0.000 0.190 118 N C 1.766 177.091 175.510 -0.309 0.000 1.024 118 N CA 1.729 54.635 53.050 -0.239 0.000 0.853 118 N CB -0.398 37.945 38.487 -0.239 0.000 1.008 118 N HN 0.279 nan 8.380 nan 0.000 0.424 119 V N 0.296 119.960 119.914 -0.418 0.000 2.453 119 V HA -0.129 3.990 4.120 -0.002 0.000 0.247 119 V C 2.201 177.805 176.094 -0.816 0.000 1.048 119 V CA 2.334 64.256 62.300 -0.631 0.000 1.049 119 V CB -0.852 30.536 31.823 -0.725 0.000 0.672 119 V HN 0.695 nan 8.190 nan 0.000 0.457 120 T N -2.189 111.965 114.554 -0.668 0.000 2.896 120 T HA -0.093 4.255 4.350 -0.002 0.000 0.263 120 T C 1.808 176.316 174.700 -0.319 0.000 1.050 120 T CA 1.366 63.126 62.100 -0.568 0.000 1.140 120 T CB -0.433 68.030 68.868 -0.675 0.000 0.877 120 T HN 0.302 nan 8.240 nan 0.000 0.457 121 I N 2.562 122.987 120.570 -0.243 0.000 2.208 121 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 121 I C 2.485 178.302 176.117 -0.500 0.000 1.097 121 I CA 1.229 62.297 61.300 -0.386 0.000 1.363 121 I CB -0.611 37.180 38.000 -0.348 0.000 1.051 121 I HN 0.297 nan 8.210 nan 0.000 0.413 122 D N -0.870 119.338 120.400 -0.319 0.000 2.123 122 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 122 D C 0.958 177.239 176.300 -0.032 0.000 0.992 122 D CA 0.726 54.630 54.000 -0.161 0.000 0.833 122 D CB 0.012 40.731 40.800 -0.135 0.000 0.954 122 D HN 0.266 nan 8.370 nan 0.000 0.455 126 K N 0.733 121.154 120.400 0.035 0.000 2.021 126 K HA 0.252 4.571 4.320 -0.002 0.000 0.205 126 K C 1.868 178.355 176.600 -0.188 0.000 1.047 126 K CA 1.317 57.573 56.287 -0.052 0.000 0.943 126 K CB -0.072 32.426 32.500 -0.003 0.000 0.725 126 K HN 0.156 nan 8.250 nan 0.000 0.439 127 A N 0.580 123.143 122.820 -0.428 0.000 1.984 127 A HA -0.017 4.302 4.320 -0.002 0.000 0.214 127 A C 1.743 178.967 177.584 -0.598 0.000 1.173 127 A CA 0.719 52.404 52.037 -0.588 0.000 0.673 127 A CB 0.160 18.552 19.000 -1.012 0.000 0.830 127 A HN 0.109 nan 8.150 nan 0.000 0.453 128 Q N -0.788 118.614 119.800 -0.664 0.000 2.282 128 Q HA 0.046 4.385 4.340 -0.002 0.000 0.206 128 Q C -0.149 175.788 176.000 -0.105 0.000 0.878 128 Q CA 0.150 55.708 55.803 -0.408 0.000 0.944 128 Q CB 0.079 28.491 28.738 -0.543 0.000 1.100 128 Q HN 0.663 nan 8.270 nan 0.000 0.509 129 N N 0.657 119.315 118.700 -0.069 0.000 2.716 129 N HA -0.189 4.550 4.740 -0.002 0.000 0.250 129 N C -1.041 174.644 175.510 0.292 0.000 1.033 129 N CA 0.247 53.336 53.050 0.065 0.000 0.727 129 N CB -1.214 37.248 38.487 -0.041 0.000 0.950 129 N HN 0.256 nan 8.380 nan 0.000 0.541 130 L N -0.095 121.285 121.223 0.261 0.000 2.417 130 L HA 0.113 4.452 4.340 -0.002 0.000 0.268 130 L C 1.829 178.825 176.870 0.210 0.000 1.158 130 L CA -0.266 54.753 54.840 0.298 0.000 0.819 130 L CB 0.787 43.016 42.059 0.282 0.000 1.112 130 L HN 0.368 nan 8.230 nan 0.000 0.458 131 H N 2.652 121.651 119.070 -0.118 0.000 2.465 131 H HA 0.148 4.702 4.556 -0.003 0.000 0.289 131 H C 0.302 175.449 175.328 -0.302 0.000 1.022 131 H CA 0.497 56.282 56.048 -0.437 0.000 1.340 131 H CB 0.446 29.680 29.762 -0.880 0.000 1.437 131 H HN 0.536 nan 8.280 nan 0.000 0.539 132 R N 0.532 120.925 120.500 -0.178 0.000 2.566 132 R HA 0.345 4.684 4.340 -0.002 0.000 0.271 132 R C -1.726 174.615 176.300 0.067 0.000 1.071 132 R CA -0.680 55.339 56.100 -0.135 0.000 0.915 132 R CB 1.255 31.415 30.300 -0.233 0.000 1.228 132 R HN 0.077 nan 8.270 nan 0.000 0.449 136 A N 0.920 123.861 122.820 0.202 0.000 2.422 136 A HA 0.942 5.260 4.320 -0.002 0.000 0.302 136 A C -1.039 176.775 177.584 0.384 0.000 1.041 136 A CA -0.312 51.885 52.037 0.266 0.000 0.708 136 A CB 0.981 20.158 19.000 0.295 0.000 1.257 136 A HN 2.146 nan 8.150 nan 0.000 0.414 137 Y N -0.016 120.379 120.300 0.158 0.000 2.534 137 Y HA 0.755 5.304 4.550 -0.002 0.000 0.345 137 Y C -0.873 174.911 175.900 -0.194 0.000 1.031 137 Y CA -1.446 56.656 58.100 0.003 0.000 1.022 137 Y CB 0.780 39.219 38.460 -0.034 0.000 1.292 137 Y HN 0.534 nan 8.280 nan 0.000 0.459 138 I N 4.659 125.096 120.570 -0.221 0.000 2.618 138 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 138 I C -1.518 174.628 176.117 0.048 0.000 1.146 138 I CA -1.564 59.591 61.300 -0.241 0.000 1.425 138 I CB 0.872 38.845 38.000 -0.044 0.000 1.383 138 I HN 0.590 nan 8.210 nan 0.000 0.562 139 P HA -0.199 nan 4.420 nan 0.000 0.217 139 P C 1.098 178.510 177.300 0.186 0.000 1.148 139 P CA 1.324 64.466 63.100 0.069 0.000 0.828 139 P CB -0.043 31.658 31.700 0.002 0.000 0.783 140 R N -1.438 119.168 120.500 0.177 0.000 2.313 140 R HA 0.058 4.397 4.340 -0.002 0.000 0.199 140 R C 0.680 177.143 176.300 0.271 0.000 0.958 140 R CA 0.232 56.454 56.100 0.203 0.000 1.047 140 R CB -0.903 29.500 30.300 0.172 0.000 0.955 140 R HN -0.031 nan 8.270 nan 0.000 0.481 141 N N 2.025 120.887 118.700 0.271 0.000 2.819 141 N HA -0.007 4.732 4.740 -0.002 0.000 0.284 141 N C 0.820 176.297 175.510 -0.056 0.000 1.196 141 N CA 0.592 53.645 53.050 0.006 0.000 1.114 141 N CB 0.835 39.279 38.487 -0.072 0.000 1.437 141 N HN 0.494 nan 8.380 nan 0.000 0.518 142 E N 2.514 122.691 120.200 -0.038 0.000 2.110 142 E HA -0.201 4.147 4.350 -0.002 0.000 0.193 142 E C 1.634 178.150 176.600 -0.141 0.000 0.988 142 E CA 1.321 57.683 56.400 -0.063 0.000 0.804 142 E CB -0.447 29.242 29.700 -0.019 0.000 0.745 142 E HN 0.639 nan 8.360 nan 0.000 0.458 143 K N -0.043 120.255 120.400 -0.170 0.000 2.026 143 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 143 K C 2.675 179.156 176.600 -0.198 0.000 1.048 143 K CA 1.344 57.526 56.287 -0.175 0.000 0.929 143 K CB -0.207 32.181 32.500 -0.186 0.000 0.713 143 K HN 0.337 nan 8.250 nan 0.000 0.439 144 S N 0.517 116.082 115.700 -0.226 0.000 2.368 144 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 144 S C 2.050 176.387 174.600 -0.438 0.000 1.029 144 S CA 1.182 59.257 58.200 -0.208 0.000 0.988 144 S CB -0.182 62.915 63.200 -0.171 0.000 0.838 144 S HN 0.373 nan 8.310 nan 0.000 0.462 145 A N 1.189 123.632 122.820 -0.628 0.000 1.908 145 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 145 A C 2.108 179.458 177.584 -0.391 0.000 1.181 145 A CA 1.889 53.439 52.037 -0.811 0.000 0.627 145 A CB -0.608 18.095 19.000 -0.496 0.000 0.818 145 A HN 0.444 nan 8.150 nan 0.000 0.445 146 K N -0.412 119.833 120.400 -0.257 0.000 2.097 146 K HA 0.016 4.335 4.320 -0.002 0.000 0.205 146 K C 1.840 178.332 176.600 -0.180 0.000 1.050 146 K CA 1.071 57.254 56.287 -0.172 0.000 0.938 146 K CB -0.846 31.575 32.500 -0.131 0.000 0.718 146 K HN 0.275 nan 8.250 nan 0.000 0.442 147 V N 1.163 120.941 119.914 -0.226 0.000 2.233 147 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 147 V C 2.204 178.153 176.094 -0.242 0.000 1.050 147 V CA 1.803 63.946 62.300 -0.262 0.000 1.010 147 V CB -0.452 31.152 31.823 -0.366 0.000 0.637 147 V HN 0.224 nan 8.190 nan 0.000 0.444 148 L N -0.090 120.962 121.223 -0.285 0.000 2.042 148 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 148 L C 2.728 179.589 176.870 -0.015 0.000 1.076 148 L CA 1.675 56.358 54.840 -0.261 0.000 0.749 148 L CB -0.880 40.965 42.059 -0.358 0.000 0.893 148 L HN 0.386 nan 8.230 nan 0.000 0.432 149 A N 0.081 122.867 122.820 -0.057 0.000 1.902 149 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 149 A C 2.502 180.089 177.584 0.006 0.000 1.181 149 A CA 1.789 53.828 52.037 0.003 0.000 0.623 149 A CB -0.719 18.264 19.000 -0.028 0.000 0.818 149 A HN 0.413 nan 8.150 nan 0.000 0.443 150 A N -0.781 122.015 122.820 -0.039 0.000 2.067 150 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 150 A C 1.840 179.411 177.584 -0.022 0.000 1.158 150 A CA 1.206 53.216 52.037 -0.046 0.000 0.661 150 A CB -0.398 18.549 19.000 -0.089 0.000 0.801 150 A HN 0.464 nan 8.150 nan 0.000 0.452 151 L N -1.341 119.901 121.223 0.031 0.000 2.628 151 L HA 0.239 4.578 4.340 -0.002 0.000 0.229 151 L C 1.490 178.431 176.870 0.119 0.000 1.137 151 L CA 0.434 55.325 54.840 0.085 0.000 0.909 151 L CB -0.079 42.081 42.059 0.168 0.000 1.137 151 L HN 0.540 nan 8.230 nan 0.000 0.470 152 G N 0.031 108.895 108.800 0.108 0.000 2.147 152 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.244 152 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.244 152 G C 0.073 175.002 174.900 0.049 0.000 1.005 152 G CA -0.368 44.764 45.100 0.054 0.000 0.713 152 G HN 0.156 nan 8.290 nan 0.000 0.515 153 F N -0.197 119.755 119.950 0.004 0.000 2.529 153 F HA 0.456 4.982 4.527 -0.002 0.000 0.365 153 F C 0.997 176.822 175.800 0.042 0.000 1.102 153 F CA -0.151 57.868 58.000 0.032 0.000 1.271 153 F CB 1.273 40.297 39.000 0.041 0.000 1.120 153 F HN -0.017 nan 8.300 nan 0.000 0.579 154 V N 4.241 124.262 119.914 0.178 0.000 2.398 154 V HA 0.199 4.318 4.120 -0.002 0.000 0.286 154 V C 0.076 176.258 176.094 0.147 0.000 1.026 154 V CA -1.475 60.899 62.300 0.123 0.000 0.868 154 V CB 1.518 33.375 31.823 0.057 0.000 0.982 154 V HN 0.600 nan 8.190 nan 0.000 0.443 155 K N 3.826 124.307 120.400 0.133 0.000 2.447 155 K HA 0.074 4.392 4.320 -0.002 0.000 0.281 155 K C 0.675 177.319 176.600 0.074 0.000 1.031 155 K CA 0.367 56.722 56.287 0.112 0.000 1.019 155 K CB 0.498 33.055 32.500 0.094 0.000 0.918 155 K HN 0.767 nan 8.250 nan 0.000 0.476 156 E N 2.353 122.592 120.200 0.064 0.000 2.389 156 E HA 0.130 4.478 4.350 -0.002 0.000 0.199 156 E C 0.563 177.175 176.600 0.020 0.000 0.978 156 E CA 0.160 56.587 56.400 0.045 0.000 0.912 156 E CB 0.832 30.567 29.700 0.058 0.000 0.907 156 E HN 0.907 nan 8.360 nan 0.000 0.494 157 G N 1.069 109.869 108.800 0.001 0.000 2.344 157 G HA2 0.079 4.037 3.960 -0.002 0.000 0.282 157 G HA3 0.079 4.037 3.960 -0.002 0.000 0.282 157 G C -1.764 173.099 174.900 -0.062 0.000 1.281 157 G CA -0.811 44.275 45.100 -0.023 0.000 0.877 157 G HN 0.013 nan 8.290 nan 0.000 0.494 158 E N -0.698 119.460 120.200 -0.070 0.000 2.290 158 E HA 0.614 4.962 4.350 -0.002 0.000 0.274 158 E C -0.641 175.902 176.600 -0.096 0.000 0.889 158 E CA -0.775 55.566 56.400 -0.098 0.000 0.760 158 E CB 1.847 31.505 29.700 -0.071 0.000 1.206 158 E HN 1.094 nan 8.360 nan 0.000 0.419 159 A N 5.305 128.033 122.820 -0.154 0.000 2.280 159 A HA 0.364 4.683 4.320 -0.002 0.000 0.320 159 A C -0.303 177.288 177.584 0.010 0.000 1.366 159 A CA -0.739 51.229 52.037 -0.115 0.000 0.938 159 A CB 0.461 19.258 19.000 -0.340 0.000 1.157 159 A HN 0.427 nan 8.150 nan 0.000 0.536 160 K N 2.043 122.463 120.400 0.032 0.000 2.436 160 K HA 0.075 4.394 4.320 -0.002 0.000 0.275 160 K C -0.017 176.651 176.600 0.112 0.000 0.999 160 K CA 0.124 56.449 56.287 0.064 0.000 0.980 160 K CB 0.334 32.848 32.500 0.025 0.000 0.919 160 K HN 0.731 nan 8.250 nan 0.000 0.484 161 K N 1.647 122.150 120.400 0.172 0.000 3.451 161 K HA -0.265 4.054 4.320 -0.002 0.000 0.273 161 K C 0.281 177.022 176.600 0.235 0.000 0.944 161 K CA 0.444 56.859 56.287 0.214 0.000 0.734 161 K CB -1.263 31.240 32.500 0.005 0.000 1.437 161 K HN 0.601 nan 8.250 nan 0.000 0.454 162 Y N 0.201 120.635 120.300 0.223 0.000 2.230 162 Y HA 0.229 4.778 4.550 -0.002 0.000 0.294 162 Y C 0.652 176.703 175.900 0.252 0.000 1.120 162 Y CA 0.863 59.029 58.100 0.111 0.000 1.129 162 Y CB 0.619 39.078 38.460 -0.002 0.000 1.040 162 Y HN 0.242 nan 8.280 nan 0.000 0.519 163 L N -0.163 121.245 121.223 0.308 0.000 2.381 163 L HA 0.243 4.581 4.340 -0.002 0.000 0.268 163 L C -1.634 175.370 176.870 0.222 0.000 0.997 163 L CA -1.188 53.772 54.840 0.200 0.000 0.818 163 L CB 2.217 44.261 42.059 -0.026 0.000 1.310 163 L HN -0.042 nan 8.230 nan 0.000 0.416 164 Y N 3.958 124.083 120.300 -0.291 0.000 2.425 164 Y HA 0.541 5.089 4.550 -0.002 0.000 0.347 164 Y C -0.542 175.164 175.900 -0.323 0.000 0.976 164 Y CA -0.143 57.544 58.100 -0.689 0.000 1.190 164 Y CB 0.474 38.212 38.460 -1.203 0.000 1.136 164 Y HN 0.299 nan 8.280 nan 0.000 0.517 165 I N 5.698 125.980 120.570 -0.480 0.000 2.499 165 I HA 0.160 4.328 4.170 -0.002 0.000 0.288 165 I C -0.122 175.763 176.117 -0.387 0.000 1.048 165 I CA -1.071 60.062 61.300 -0.278 0.000 1.062 165 I CB 1.680 39.622 38.000 -0.096 0.000 1.238 165 I HN 0.686 nan 8.210 nan 0.000 0.426 166 N N 4.940 123.471 118.700 -0.281 0.000 2.727 166 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 166 N C 0.675 175.986 175.510 -0.332 0.000 1.048 166 N CA 1.393 54.294 53.050 -0.248 0.000 0.714 166 N CB -0.718 37.632 38.487 -0.230 0.000 0.959 166 N HN 1.154 nan 8.380 nan 0.000 0.544 167 G N -2.640 105.868 108.800 -0.487 0.000 2.136 167 G HA2 0.186 4.145 3.960 -0.002 0.000 0.242 167 G HA3 0.186 4.145 3.960 -0.002 0.000 0.242 167 G C 0.126 174.600 174.900 -0.710 0.000 0.989 167 G CA 0.780 45.595 45.100 -0.475 0.000 0.682 167 G HN 1.578 nan 8.290 nan 0.000 0.522 168 A N -1.397 120.773 122.820 -1.084 0.000 2.604 168 A HA 0.658 4.977 4.320 -0.002 0.000 0.295 168 A C -0.711 176.458 177.584 -0.691 0.000 1.067 168 A CA -0.631 50.982 52.037 -0.708 0.000 0.683 168 A CB 0.694 19.529 19.000 -0.275 0.000 1.281 168 A HN 0.828 nan 8.150 nan 0.000 0.407 169 W N 1.555 122.780 121.300 -0.125 0.000 2.253 169 W HA 0.448 5.107 4.660 -0.003 0.000 0.322 169 W C 0.311 176.849 176.519 0.031 0.000 1.342 169 W CA 0.361 57.728 57.345 0.036 0.000 1.218 169 W CB 0.773 30.309 29.460 0.126 0.000 1.205 169 W HN 0.487 nan 8.180 nan 0.000 0.551 170 E N 2.952 123.363 120.200 0.352 0.000 2.158 170 E HA 0.113 4.461 4.350 -0.002 0.000 0.271 170 E C -0.629 176.221 176.600 0.416 0.000 0.911 170 E CA -0.732 55.834 56.400 0.276 0.000 0.767 170 E CB 1.372 31.190 29.700 0.196 0.000 1.120 170 E HN 0.339 nan 8.360 nan 0.000 0.405 171 D N 1.858 122.408 120.400 0.250 0.000 2.472 171 D HA 0.038 4.677 4.640 -0.002 0.000 0.237 171 D C -0.054 176.365 176.300 0.199 0.000 1.141 171 D CA 0.909 55.032 54.000 0.205 0.000 0.875 171 D CB 0.460 41.306 40.800 0.076 0.000 1.192 171 D HN 0.295 nan 8.370 nan 0.000 0.450 172 H N 0.832 119.880 119.070 -0.038 0.000 2.806 172 H HA 0.265 4.819 4.556 -0.002 0.000 0.367 172 H C -0.150 174.987 175.328 -0.318 0.000 1.136 172 H CA -0.938 55.013 56.048 -0.161 0.000 1.178 172 H CB 1.610 31.290 29.762 -0.137 0.000 1.718 172 H HN 0.130 nan 8.280 nan 0.000 0.540 173 I N 4.131 124.457 120.570 -0.406 0.000 2.496 173 I HA 0.050 4.219 4.170 -0.002 0.000 0.285 173 I C 0.436 176.380 176.117 -0.289 0.000 1.080 173 I CA -0.055 60.971 61.300 -0.456 0.000 1.404 173 I CB 0.353 37.826 38.000 -0.878 0.000 1.403 173 I HN 0.282 nan 8.210 nan 0.000 0.539 174 L N 6.550 127.678 121.223 -0.158 0.000 2.289 174 L HA 0.511 4.849 4.340 -0.002 0.000 0.285 174 L C 0.503 177.406 176.870 0.055 0.000 1.049 174 L CA -0.347 54.461 54.840 -0.053 0.000 0.804 174 L CB 1.391 43.410 42.059 -0.067 0.000 1.195 174 L HN 0.713 nan 8.230 nan 0.000 0.428 175 T N -0.525 114.119 114.554 0.150 0.000 2.883 175 T HA 0.814 5.163 4.350 -0.002 0.000 0.296 175 T C -0.461 174.433 174.700 0.324 0.000 1.117 175 T CA -0.641 61.607 62.100 0.245 0.000 1.006 175 T CB 2.142 71.210 68.868 0.335 0.000 1.191 175 T HN 0.673 nan 8.240 nan 0.000 0.508 176 S N 0.301 116.195 115.700 0.324 0.000 2.596 176 S HA 0.720 5.189 4.470 -0.002 0.000 0.270 176 S C -1.512 173.050 174.600 -0.063 0.000 1.155 176 S CA -1.066 57.279 58.200 0.241 0.000 0.827 176 S CB 2.032 65.304 63.200 0.120 0.000 1.130 176 S HN 1.064 nan 8.310 nan 0.000 0.467 177 K N 1.192 121.367 120.400 -0.374 0.000 2.397 177 K HA 0.675 4.994 4.320 -0.002 0.000 0.253 177 K C -1.629 174.907 176.600 -0.107 0.000 0.932 177 K CA -0.788 55.229 56.287 -0.450 0.000 0.795 177 K CB 1.228 33.122 32.500 -1.010 0.000 1.159 177 K HN 0.751 nan 8.250 nan 0.000 0.424 178 I N 3.097 123.564 120.570 -0.172 0.000 2.404 178 I HA 0.171 4.339 4.170 -0.002 0.000 0.293 178 I C -0.345 175.461 176.117 -0.519 0.000 0.992 178 I CA -0.998 60.066 61.300 -0.393 0.000 1.149 178 I CB 1.671 39.452 38.000 -0.365 0.000 1.315 178 I HN 0.548 nan 8.210 nan 0.000 0.446 179 N N 4.946 123.068 118.700 -0.963 0.000 2.439 179 N HA 0.071 4.810 4.740 -0.002 0.000 0.243 179 N C 0.391 175.679 175.510 -0.370 0.000 1.088 179 N CA 0.005 52.448 53.050 -1.012 0.000 0.940 179 N CB 0.615 38.145 38.487 -1.596 0.000 1.180 179 N HN 0.405 nan 8.380 nan 0.000 0.505 180 D N 1.487 121.761 120.400 -0.209 0.000 2.264 180 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 180 D C 0.004 176.306 176.300 0.003 0.000 0.966 180 D CA 1.061 55.029 54.000 -0.055 0.000 0.864 180 D CB 0.262 41.037 40.800 -0.043 0.000 0.933 180 D HN 0.587 nan 8.370 nan 0.000 0.499 181 D N -0.807 119.570 120.400 -0.039 0.000 2.340 181 D HA -0.004 4.635 4.640 -0.002 0.000 0.217 181 D C 0.341 176.638 176.300 -0.006 0.000 1.081 181 D CA -0.388 53.598 54.000 -0.024 0.000 0.842 181 D CB -0.382 40.390 40.800 -0.047 0.000 0.934 181 D HN 0.257 nan 8.370 nan 0.000 0.511 182 W N 2.465 123.680 121.300 -0.142 0.000 2.293 182 W HA -0.014 4.649 4.660 0.006 0.000 0.342 182 W C -0.131 176.322 176.519 -0.111 0.000 1.274 182 W CA 0.127 57.397 57.345 -0.124 0.000 1.290 182 W CB 0.482 29.922 29.460 -0.032 0.000 1.176 182 W HN -0.323 nan 8.180 nan 0.000 0.570 183 K N 8.348 128.116 120.400 -1.053 0.000 2.307 183 K HA 0.364 4.682 4.320 -0.002 0.000 0.263 183 K C -1.969 173.602 176.600 -1.716 0.000 0.973 183 K CA -1.704 53.972 56.287 -1.018 0.000 0.846 183 K CB 1.247 33.407 32.500 -0.568 0.000 1.100 183 K HN 0.226 nan 8.250 nan 0.000 0.438 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 62.528 63.100 -0.953 0.000 0.800 184 P CB 0.000 31.527 31.700 -0.289 0.000 0.726