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 1kof_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.733 174.700 0.055 0.000 1.109 3 T CA 0.000 62.150 62.100 0.084 0.000 1.349 3 T CB 0.000 69.021 68.868 0.256 0.000 0.612 4 T N 4.135 118.675 114.554 -0.023 0.000 2.811 4 T HA 0.373 4.449 4.350 -0.455 0.000 0.309 4 T C -0.049 174.395 174.700 -0.427 0.000 1.005 4 T CA -0.395 61.596 62.100 -0.183 0.000 0.955 4 T CB 0.431 69.117 68.868 -0.303 0.000 0.970 4 T HN 0.192 nan 8.240 nan 0.000 0.496 5 N N 2.683 121.210 118.700 -0.289 0.000 2.454 5 N HA -0.033 4.434 4.740 -0.455 0.000 0.285 5 N C 0.416 175.784 175.510 -0.238 0.000 1.233 5 N CA 0.014 52.889 53.050 -0.291 0.000 1.036 5 N CB -0.003 38.253 38.487 -0.386 0.000 1.423 5 N HN 0.566 nan 8.380 nan 0.000 0.495 6 H N 0.695 119.735 119.070 -0.050 0.000 2.711 6 H HA 0.022 4.303 4.556 -0.457 0.000 0.288 6 H C 0.242 175.573 175.328 0.005 0.000 1.102 6 H CA 0.285 56.329 56.048 -0.007 0.000 1.212 6 H CB 0.401 30.163 29.762 0.001 0.000 1.282 6 H HN 0.459 nan 8.280 nan 0.000 0.642 7 D N -1.175 119.241 120.400 0.027 0.000 2.479 7 D HA 0.042 4.409 4.640 -0.455 0.000 0.221 7 D C 0.211 176.617 176.300 0.177 0.000 1.104 7 D CA 0.243 54.266 54.000 0.038 0.000 0.849 7 D CB 0.728 41.458 40.800 -0.116 0.000 1.072 7 D HN 0.524 nan 8.370 nan 0.000 0.502 8 H N -0.915 118.184 119.070 0.048 0.000 2.616 8 H HA 0.429 4.716 4.556 -0.449 0.000 0.353 8 H C -0.798 174.571 175.328 0.070 0.000 1.170 8 H CA -0.630 55.444 56.048 0.042 0.000 1.212 8 H CB 2.001 31.755 29.762 -0.012 0.000 1.653 8 H HN -0.081 nan 8.280 nan 0.000 0.537 9 H N 0.411 119.500 119.070 0.032 0.000 2.821 9 H HA 0.446 4.713 4.556 -0.483 0.000 0.373 9 H C -1.151 174.038 175.328 -0.232 0.000 1.165 9 H CA -0.533 55.427 56.048 -0.147 0.000 1.154 9 H CB 1.220 30.829 29.762 -0.255 0.000 1.765 9 H HN 0.385 nan 8.280 nan 0.000 0.549 10 I N 3.584 123.797 120.570 -0.596 0.000 2.406 10 I HA 0.240 4.137 4.170 -0.455 0.000 0.290 10 I C -1.103 174.695 176.117 -0.532 0.000 0.999 10 I CA -0.636 60.422 61.300 -0.404 0.000 1.124 10 I CB 1.323 39.123 38.000 -0.333 0.000 1.289 10 I HN 0.479 nan 8.210 nan 0.000 0.441 11 Y N 4.798 125.072 120.300 -0.042 0.000 2.341 11 Y HA 0.511 5.088 4.550 0.045 0.000 0.338 11 Y C -0.199 175.671 175.900 -0.051 0.000 0.965 11 Y CA -0.970 57.120 58.100 -0.016 0.000 1.108 11 Y CB 2.046 40.547 38.460 0.069 0.000 1.180 11 Y HN 0.158 nan 8.280 nan 0.000 0.458 12 V N 5.505 125.437 119.914 0.030 0.000 2.293 12 V HA 0.187 4.033 4.120 -0.455 0.000 0.275 12 V C -0.272 175.958 176.094 0.228 0.000 1.021 12 V CA -0.797 61.530 62.300 0.046 0.000 0.815 12 V CB 0.715 32.430 31.823 -0.179 0.000 1.025 12 V HN 0.570 nan 8.190 nan 0.000 0.448 13 L N 6.859 128.206 121.223 0.207 0.000 2.410 13 L HA 0.436 4.503 4.340 -0.455 0.000 0.273 13 L C 0.046 177.056 176.870 0.233 0.000 1.144 13 L CA 0.890 55.857 54.840 0.212 0.000 0.863 13 L CB 0.713 42.870 42.059 0.163 0.000 1.140 13 L HN 0.810 nan 8.230 nan 0.000 0.463 14 M N 2.024 121.785 119.600 0.268 0.000 2.667 14 M HA 0.946 5.153 4.480 -0.455 0.000 0.286 14 M C -0.123 176.357 176.300 0.301 0.000 1.270 14 M CA -0.580 54.876 55.300 0.260 0.000 0.826 14 M CB 2.611 35.352 32.600 0.236 0.000 1.743 14 M HN 0.500 nan 8.290 nan 0.000 0.460 15 G N 0.271 109.217 108.800 0.244 0.000 2.402 15 G HA2 0.320 4.007 3.960 -0.455 0.000 0.666 15 G HA3 0.320 4.007 3.960 -0.455 0.000 0.666 15 G C -0.734 174.243 174.900 0.129 0.000 1.402 15 G CA -0.646 44.610 45.100 0.259 0.000 0.920 15 G HN 1.787 nan 8.290 nan 0.000 0.651 16 V N -0.786 119.167 119.914 0.066 0.000 3.803 16 V HA 0.574 4.420 4.120 -0.455 0.000 0.300 16 V C 1.469 177.618 176.094 0.092 0.000 1.111 16 V CA 0.634 62.966 62.300 0.053 0.000 1.189 16 V CB 0.698 32.535 31.823 0.024 0.000 1.118 16 V HN 2.008 nan 8.190 nan 0.000 0.486 17 S N 1.018 116.779 115.700 0.101 0.000 2.443 17 S HA 0.506 4.703 4.470 -0.455 0.000 0.284 17 S C 1.009 175.666 174.600 0.095 0.000 1.206 17 S CA 0.559 58.814 58.200 0.093 0.000 1.074 17 S CB -0.646 62.608 63.200 0.090 0.000 0.963 17 S HN 2.350 nan 8.310 nan 0.000 0.501 18 G N 3.082 111.922 108.800 0.067 0.000 2.255 18 G HA2 -0.262 3.425 3.960 -0.455 0.000 0.196 18 G HA3 -0.262 3.425 3.960 -0.455 0.000 0.196 18 G C 1.083 176.007 174.900 0.039 0.000 0.998 18 G CA 0.498 45.626 45.100 0.046 0.000 0.656 18 G HN 1.110 nan 8.290 nan 0.000 0.490 19 S N -0.140 115.595 115.700 0.058 0.000 2.383 19 S HA 0.366 4.563 4.470 -0.455 0.000 0.227 19 S C 2.136 176.746 174.600 0.018 0.000 1.026 19 S CA 2.046 60.272 58.200 0.043 0.000 0.981 19 S CB 0.031 63.263 63.200 0.052 0.000 0.818 19 S HN 2.324 nan 8.310 nan 0.000 0.472 20 G N 0.820 109.634 108.800 0.023 0.000 2.370 20 G HA2 -0.138 3.549 3.960 -0.455 0.000 0.174 20 G HA3 -0.138 3.549 3.960 -0.455 0.000 0.174 20 G C 0.697 175.608 174.900 0.019 0.000 1.002 20 G CA 0.082 45.188 45.100 0.009 0.000 0.730 20 G HN 0.426 nan 8.290 nan 0.000 0.497 21 K N 0.992 121.419 120.400 0.046 0.000 2.015 21 K HA -0.149 3.897 4.320 -0.455 0.000 0.220 21 K C 2.515 179.148 176.600 0.056 0.000 1.055 21 K CA 1.963 58.291 56.287 0.069 0.000 0.951 21 K CB -0.527 32.033 32.500 0.100 0.000 0.725 21 K HN 0.241 nan 8.250 nan 0.000 0.449 22 S N 0.815 116.545 115.700 0.051 0.000 2.351 22 S HA -0.175 4.022 4.470 -0.455 0.000 0.220 22 S C 2.254 176.828 174.600 -0.045 0.000 1.035 22 S CA 1.387 59.605 58.200 0.032 0.000 1.031 22 S CB -0.433 62.790 63.200 0.039 0.000 0.928 22 S HN 0.508 nan 8.310 nan 0.000 0.433 23 A N 0.648 123.447 122.820 -0.036 0.000 1.972 23 A HA -0.044 4.003 4.320 -0.455 0.000 0.219 23 A C 2.242 179.781 177.584 -0.075 0.000 1.169 23 A CA 1.546 53.548 52.037 -0.058 0.000 0.635 23 A CB -0.598 18.378 19.000 -0.040 0.000 0.810 23 A HN 0.380 nan 8.150 nan 0.000 0.446 24 V N -0.833 119.046 119.914 -0.058 0.000 2.599 24 V HA -0.037 3.810 4.120 -0.455 0.000 0.245 24 V C 2.941 178.982 176.094 -0.088 0.000 1.046 24 V CA 1.312 63.576 62.300 -0.060 0.000 1.065 24 V CB -1.033 30.770 31.823 -0.034 0.000 0.703 24 V HN 0.558 nan 8.190 nan 0.000 0.464 25 A N 0.278 123.044 122.820 -0.091 0.000 1.908 25 A HA -0.212 3.835 4.320 -0.455 0.000 0.218 25 A C 2.484 179.850 177.584 -0.364 0.000 1.181 25 A CA 2.331 54.290 52.037 -0.130 0.000 0.627 25 A CB -0.763 18.235 19.000 -0.003 0.000 0.818 25 A HN 0.490 nan 8.150 nan 0.000 0.445 26 S N -0.444 114.966 115.700 -0.483 0.000 2.359 26 S HA -0.228 3.969 4.470 -0.455 0.000 0.222 26 S C 2.007 176.443 174.600 -0.273 0.000 1.038 26 S CA 1.797 59.677 58.200 -0.533 0.000 1.051 26 S CB -0.391 62.601 63.200 -0.347 0.000 0.944 26 S HN 0.714 nan 8.310 nan 0.000 0.433 27 E N 1.018 121.116 120.200 -0.172 0.000 2.118 27 E HA -0.105 3.972 4.350 -0.455 0.000 0.195 27 E C 1.834 178.404 176.600 -0.050 0.000 0.992 27 E CA 1.075 57.428 56.400 -0.078 0.000 0.804 27 E CB -0.330 29.329 29.700 -0.068 0.000 0.741 27 E HN 0.304 nan 8.360 nan 0.000 0.458 28 V N 0.455 120.320 119.914 -0.082 0.000 2.453 28 V HA -0.168 3.679 4.120 -0.455 0.000 0.247 28 V C 2.312 178.373 176.094 -0.055 0.000 1.048 28 V CA 1.642 63.904 62.300 -0.064 0.000 1.049 28 V CB -0.795 30.992 31.823 -0.060 0.000 0.672 28 V HN 0.431 nan 8.190 nan 0.000 0.457 29 A N -0.933 121.854 122.820 -0.056 0.000 1.898 29 A HA -0.247 3.799 4.320 -0.455 0.000 0.216 29 A C 2.241 179.805 177.584 -0.033 0.000 1.181 29 A CA 1.717 53.750 52.037 -0.007 0.000 0.620 29 A CB -0.884 18.133 19.000 0.027 0.000 0.819 29 A HN 0.691 nan 8.150 nan 0.000 0.442 30 H N -0.506 118.469 119.070 -0.158 0.000 2.387 30 H HA -0.121 4.159 4.556 -0.459 0.000 0.299 30 H C 2.085 177.231 175.328 -0.303 0.000 1.090 30 H CA 1.956 57.879 56.048 -0.208 0.000 1.332 30 H CB 0.104 29.763 29.762 -0.173 0.000 1.386 30 H HN 0.624 nan 8.280 nan 0.000 0.516 31 Q N 0.092 119.748 119.800 -0.240 0.000 2.062 31 Q HA -0.018 4.048 4.340 -0.455 0.000 0.196 31 Q C 2.432 178.306 176.000 -0.211 0.000 0.967 31 Q CA 0.952 56.592 55.803 -0.272 0.000 0.832 31 Q CB 0.278 28.944 28.738 -0.120 0.000 0.899 31 Q HN 0.455 nan 8.270 nan 0.000 0.442 32 L N -0.428 120.732 121.223 -0.105 0.000 2.599 32 L HA 0.075 4.141 4.340 -0.455 0.000 0.230 32 L C -0.444 176.476 176.870 0.082 0.000 1.141 32 L CA 0.012 54.850 54.840 -0.003 0.000 0.877 32 L CB -0.394 41.667 42.059 0.005 0.000 1.009 32 L HN 0.376 nan 8.230 nan 0.000 0.447 33 H N -0.717 118.317 119.070 -0.060 0.000 2.819 33 H HA -0.086 4.194 4.556 -0.459 0.000 0.323 33 H C 0.112 175.440 175.328 -0.001 0.000 1.243 33 H CA 0.353 56.376 56.048 -0.041 0.000 1.163 33 H CB -0.975 28.756 29.762 -0.051 0.000 1.493 33 H HN 0.533 nan 8.280 nan 0.000 0.434 34 A N 0.191 123.067 122.820 0.092 0.000 2.437 34 A HA 0.892 4.939 4.320 -0.455 0.000 0.292 34 A C -0.031 177.626 177.584 0.122 0.000 1.173 34 A CA -0.325 51.769 52.037 0.095 0.000 0.785 34 A CB 1.108 20.159 19.000 0.085 0.000 1.351 34 A HN 0.781 nan 8.150 nan 0.000 0.431 35 A N 0.092 122.971 122.820 0.098 0.000 2.522 35 A HA 0.489 4.535 4.320 -0.455 0.000 0.256 35 A C -0.548 177.138 177.584 0.170 0.000 1.086 35 A CA 0.381 52.478 52.037 0.100 0.000 0.763 35 A CB -0.797 18.223 19.000 0.032 0.000 1.024 35 A HN 1.682 nan 8.150 nan 0.000 0.502 36 F N 3.371 123.342 119.950 0.035 0.000 2.556 36 F HA 0.668 4.908 4.527 -0.478 0.000 0.314 36 F C -1.503 174.322 175.800 0.041 0.000 1.106 36 F CA -1.585 56.437 58.000 0.036 0.000 0.911 36 F CB 1.896 40.920 39.000 0.040 0.000 1.190 36 F HN 0.509 nan 8.300 nan 0.000 0.448 37 L N 5.793 126.365 121.223 -1.084 0.000 2.470 37 L HA 0.466 4.533 4.340 -0.455 0.000 0.268 37 L C -1.702 174.554 176.870 -1.023 0.000 0.964 37 L CA -0.396 53.902 54.840 -0.904 0.000 0.839 37 L CB 1.483 43.329 42.059 -0.355 0.000 1.276 37 L HN 0.719 nan 8.230 nan 0.000 0.403 38 D N 2.890 122.738 120.400 -0.921 0.000 2.277 38 D HA 0.354 4.721 4.640 -0.455 0.000 0.249 38 D C 1.068 177.102 176.300 -0.442 0.000 1.134 38 D CA 0.377 54.011 54.000 -0.610 0.000 0.863 38 D CB 2.047 42.396 40.800 -0.752 0.000 1.143 38 D HN 0.787 nan 8.370 nan 0.000 0.458 39 G N 3.104 111.785 108.800 -0.200 0.000 2.679 39 G HA2 -0.188 3.499 3.960 -0.455 0.000 0.212 39 G HA3 -0.188 3.499 3.960 -0.455 0.000 0.212 39 G C 1.047 176.064 174.900 0.195 0.000 1.137 39 G CA -0.016 45.079 45.100 -0.008 0.000 0.787 39 G HN 0.472 nan 8.290 nan 0.000 0.534 40 D N 0.114 120.508 120.400 -0.009 0.000 2.310 40 D HA -0.026 4.341 4.640 -0.455 0.000 0.212 40 D C 1.671 178.171 176.300 0.333 0.000 0.965 40 D CA 0.391 54.478 54.000 0.145 0.000 0.879 40 D CB -0.235 40.572 40.800 0.011 0.000 0.921 40 D HN 0.526 nan 8.370 nan 0.000 0.510 41 F N -0.566 119.481 119.950 0.161 0.000 2.811 41 F HA 0.122 4.378 4.527 -0.452 0.000 0.301 41 F C 1.181 177.049 175.800 0.113 0.000 1.151 41 F CA -0.131 57.936 58.000 0.111 0.000 1.412 41 F CB 0.342 39.370 39.000 0.047 0.000 1.113 41 F HN -0.108 nan 8.300 nan 0.000 0.579 42 L N -0.817 120.599 121.223 0.322 0.000 2.965 42 L HA 0.175 4.241 4.340 -0.455 0.000 0.254 42 L C -0.414 176.623 176.870 0.278 0.000 1.220 42 L CA -0.204 54.777 54.840 0.234 0.000 1.023 42 L CB -0.540 41.591 42.059 0.120 0.000 1.355 42 L HN 0.000 nan 8.230 nan 0.000 0.545 43 H N 0.388 119.609 119.070 0.252 0.000 2.562 43 H HA 0.244 4.528 4.556 -0.454 0.000 0.352 43 H C -1.984 173.398 175.328 0.089 0.000 1.125 43 H CA -1.372 54.747 56.048 0.118 0.000 1.379 43 H CB 0.444 30.133 29.762 -0.122 0.000 1.464 43 H HN -0.057 nan 8.280 nan 0.000 0.563 44 P HA -0.004 nan 4.420 nan 0.000 0.269 44 P C 0.769 178.120 177.300 0.086 0.000 1.209 44 P CA -0.244 62.928 63.100 0.121 0.000 0.776 44 P CB 0.783 32.544 31.700 0.101 0.000 0.876 45 R N 2.610 123.146 120.500 0.059 0.000 2.178 45 R HA -0.281 3.785 4.340 -0.455 0.000 0.257 45 R C 2.133 178.445 176.300 0.020 0.000 1.163 45 R CA 1.979 58.100 56.100 0.035 0.000 0.981 45 R CB -0.215 30.101 30.300 0.026 0.000 0.878 45 R HN 0.410 nan 8.270 nan 0.000 0.454 46 R N 0.091 120.605 120.500 0.024 0.000 2.070 46 R HA -0.142 3.925 4.340 -0.455 0.000 0.233 46 R C 1.691 177.986 176.300 -0.008 0.000 1.137 46 R CA 2.059 58.166 56.100 0.011 0.000 0.945 46 R CB -0.254 30.058 30.300 0.020 0.000 0.845 46 R HN 0.307 nan 8.270 nan 0.000 0.430 47 N N 0.828 119.525 118.700 -0.006 0.000 2.104 47 N HA -0.160 4.307 4.740 -0.455 0.000 0.190 47 N C 1.706 177.142 175.510 -0.125 0.000 1.024 47 N CA 1.319 54.324 53.050 -0.076 0.000 0.853 47 N CB -0.242 38.202 38.487 -0.071 0.000 1.008 47 N HN 0.269 nan 8.380 nan 0.000 0.424 48 I N 1.465 121.991 120.570 -0.073 0.000 2.315 48 I HA -0.142 3.755 4.170 -0.455 0.000 0.248 48 I C 1.870 177.952 176.117 -0.058 0.000 1.117 48 I CA 1.104 62.361 61.300 -0.072 0.000 1.404 48 I CB -0.818 37.170 38.000 -0.019 0.000 1.071 48 I HN 0.220 nan 8.210 nan 0.000 0.419 49 E N 0.850 121.026 120.200 -0.040 0.000 2.107 49 E HA -0.221 3.856 4.350 -0.455 0.000 0.191 49 E C 2.108 178.684 176.600 -0.040 0.000 0.982 49 E CA 0.802 57.183 56.400 -0.031 0.000 0.809 49 E CB -0.092 29.597 29.700 -0.018 0.000 0.756 49 E HN 0.483 nan 8.360 nan 0.000 0.459 50 K N 0.830 121.199 120.400 -0.052 0.000 2.025 50 K HA -0.083 3.964 4.320 -0.455 0.000 0.207 50 K C 2.257 178.816 176.600 -0.069 0.000 1.049 50 K CA 1.111 57.365 56.287 -0.054 0.000 0.933 50 K CB -0.025 32.441 32.500 -0.057 0.000 0.714 50 K HN -0.020 nan 8.250 nan 0.000 0.438 51 M N 0.295 119.833 119.600 -0.103 0.000 2.159 51 M HA -0.125 4.081 4.480 -0.455 0.000 0.263 51 M C 2.248 178.508 176.300 -0.067 0.000 1.063 51 M CA 1.664 56.901 55.300 -0.104 0.000 1.110 51 M CB -0.175 32.330 32.600 -0.159 0.000 1.374 51 M HN 0.307 nan 8.290 nan 0.000 0.411 52 A N -0.198 122.588 122.820 -0.057 0.000 2.019 52 A HA -0.116 3.931 4.320 -0.455 0.000 0.219 52 A C 2.089 179.656 177.584 -0.028 0.000 1.164 52 A CA 1.755 53.771 52.037 -0.035 0.000 0.644 52 A CB -0.787 18.197 19.000 -0.028 0.000 0.805 52 A HN 0.557 nan 8.150 nan 0.000 0.449 53 S N -1.018 114.664 115.700 -0.030 0.000 2.803 53 S HA 0.377 4.573 4.470 -0.455 0.000 0.228 53 S C 1.225 175.812 174.600 -0.022 0.000 0.953 53 S CA 0.891 59.077 58.200 -0.023 0.000 0.983 53 S CB -0.919 62.269 63.200 -0.021 0.000 0.784 53 S HN 1.903 nan 8.310 nan 0.000 0.498 54 G N 0.378 109.163 108.800 -0.025 0.000 2.153 54 G HA2 -0.198 3.489 3.960 -0.455 0.000 0.252 54 G HA3 -0.198 3.489 3.960 -0.455 0.000 0.252 54 G C -0.278 174.607 174.900 -0.025 0.000 0.994 54 G CA 0.301 45.388 45.100 -0.022 0.000 0.698 54 G HN 0.580 nan 8.290 nan 0.000 0.521 55 E N 0.012 120.192 120.200 -0.033 0.000 2.244 55 E HA 0.491 4.568 4.350 -0.455 0.000 0.266 55 E C -2.724 173.848 176.600 -0.046 0.000 0.914 55 E CA -2.153 54.228 56.400 -0.032 0.000 0.794 55 E CB 1.871 31.555 29.700 -0.027 0.000 1.210 55 E HN 0.064 nan 8.360 nan 0.000 0.414 56 P HA 0.168 nan 4.420 nan 0.000 0.276 56 P C 0.103 177.378 177.300 -0.043 0.000 1.253 56 P CA -0.160 62.916 63.100 -0.040 0.000 0.766 56 P CB 0.431 32.123 31.700 -0.014 0.000 0.845 57 L N 3.347 124.525 121.223 -0.075 0.000 2.483 57 L HA 0.055 4.122 4.340 -0.455 0.000 0.275 57 L C 1.290 178.146 176.870 -0.023 0.000 1.220 57 L CA 0.432 55.229 54.840 -0.072 0.000 0.833 57 L CB 0.077 42.053 42.059 -0.139 0.000 1.102 57 L HN 0.551 nan 8.230 nan 0.000 0.490 58 N N -0.582 118.121 118.700 0.006 0.000 2.592 58 N HA 0.154 4.620 4.740 -0.455 0.000 0.292 58 N C 0.100 175.657 175.510 0.078 0.000 1.260 58 N CA -0.680 52.397 53.050 0.044 0.000 0.910 58 N CB 0.546 39.058 38.487 0.042 0.000 1.257 58 N HN 0.329 nan 8.380 nan 0.000 0.569 59 D N -0.887 119.587 120.400 0.122 0.000 2.219 59 D HA -0.090 4.277 4.640 -0.455 0.000 0.205 59 D C 0.505 176.892 176.300 0.145 0.000 0.970 59 D CA 0.948 55.056 54.000 0.180 0.000 0.851 59 D CB -0.166 40.791 40.800 0.261 0.000 0.943 59 D HN 0.515 nan 8.370 nan 0.000 0.488 60 D N 0.739 121.203 120.400 0.106 0.000 2.144 60 D HA -0.114 4.253 4.640 -0.455 0.000 0.200 60 D C 1.365 177.717 176.300 0.086 0.000 0.978 60 D CA 0.728 54.784 54.000 0.093 0.000 0.833 60 D CB -0.141 40.699 40.800 0.067 0.000 0.961 60 D HN 0.206 nan 8.370 nan 0.000 0.470 61 D N 0.553 120.996 120.400 0.072 0.000 2.218 61 D HA -0.097 4.269 4.640 -0.455 0.000 0.204 61 D C 1.830 178.202 176.300 0.119 0.000 0.976 61 D CA 0.543 54.584 54.000 0.069 0.000 0.853 61 D CB -0.060 40.755 40.800 0.023 0.000 0.939 61 D HN 0.258 nan 8.370 nan 0.000 0.481 62 R N 0.315 120.889 120.500 0.123 0.000 2.297 62 R HA 0.061 4.128 4.340 -0.455 0.000 0.197 62 R C 2.004 178.408 176.300 0.172 0.000 0.943 62 R CA 0.002 56.229 56.100 0.212 0.000 1.038 62 R CB 0.296 30.616 30.300 0.034 0.000 0.957 62 R HN 0.044 nan 8.270 nan 0.000 0.484 63 K N 1.239 121.710 120.400 0.118 0.000 1.985 63 K HA -0.080 3.967 4.320 -0.455 0.000 0.210 63 K C -0.872 175.763 176.600 0.058 0.000 1.047 63 K CA 1.342 57.673 56.287 0.074 0.000 0.932 63 K CB -0.796 31.755 32.500 0.084 0.000 0.716 63 K HN 0.048 nan 8.250 nan 0.000 0.439 64 P HA -0.112 nan 4.420 nan 0.000 0.223 64 P C 0.960 178.316 177.300 0.093 0.000 1.151 64 P CA 0.725 63.869 63.100 0.074 0.000 0.787 64 P CB -0.190 31.563 31.700 0.088 0.000 0.788 65 W N 0.861 122.110 121.300 -0.085 0.000 2.444 65 W HA -0.026 4.362 4.660 -0.454 0.000 0.308 65 W C 1.728 178.143 176.519 -0.174 0.000 1.183 65 W CA 1.055 58.300 57.345 -0.168 0.000 1.340 65 W CB -1.079 28.224 29.460 -0.262 0.000 1.138 65 W HN -0.270 nan 8.180 nan 0.000 0.510 66 L N 1.000 121.993 121.223 -0.382 0.000 2.201 66 L HA -0.178 3.889 4.340 -0.455 0.000 0.212 66 L C 2.542 179.202 176.870 -0.349 0.000 1.105 66 L CA 1.576 56.051 54.840 -0.609 0.000 0.775 66 L CB -0.893 40.895 42.059 -0.452 0.000 0.913 66 L HN 0.137 nan 8.230 nan 0.000 0.440 67 Q N 0.566 120.245 119.800 -0.201 0.000 2.123 67 Q HA -0.092 3.975 4.340 -0.455 0.000 0.199 67 Q C 2.202 178.120 176.000 -0.136 0.000 0.966 67 Q CA 1.763 57.483 55.803 -0.139 0.000 0.845 67 Q CB -0.150 28.543 28.738 -0.076 0.000 0.907 67 Q HN 0.370 nan 8.270 nan 0.000 0.439 68 A N 0.442 123.182 122.820 -0.133 0.000 1.933 68 A HA -0.107 3.940 4.320 -0.455 0.000 0.218 68 A C 2.128 179.623 177.584 -0.148 0.000 1.175 68 A CA 1.292 53.268 52.037 -0.101 0.000 0.628 68 A CB -0.733 18.237 19.000 -0.050 0.000 0.814 68 A HN 0.474 nan 8.150 nan 0.000 0.444 69 L N -0.250 120.807 121.223 -0.277 0.000 2.109 69 L HA -0.147 3.920 4.340 -0.455 0.000 0.207 69 L C 2.505 179.248 176.870 -0.211 0.000 1.086 69 L CA 1.361 56.020 54.840 -0.300 0.000 0.760 69 L CB -0.411 41.334 42.059 -0.523 0.000 0.910 69 L HN 0.518 nan 8.230 nan 0.000 0.437 70 N N 0.229 118.808 118.700 -0.202 0.000 2.244 70 N HA -0.194 4.273 4.740 -0.455 0.000 0.183 70 N C 1.292 176.756 175.510 -0.076 0.000 1.016 70 N CA 1.463 54.426 53.050 -0.146 0.000 0.866 70 N CB 0.047 38.444 38.487 -0.150 0.000 0.980 70 N HN 0.250 nan 8.380 nan 0.000 0.430 71 D N -0.002 120.360 120.400 -0.064 0.000 2.149 71 D HA 0.075 4.442 4.640 -0.455 0.000 0.201 71 D C 1.703 178.042 176.300 0.064 0.000 0.972 71 D CA 1.142 55.153 54.000 0.019 0.000 0.835 71 D CB -0.252 40.550 40.800 0.004 0.000 0.966 71 D HN 0.362 nan 8.370 nan 0.000 0.476 72 A N 0.451 123.261 122.820 -0.016 0.000 2.014 72 A HA 0.118 4.165 4.320 -0.455 0.000 0.218 72 A C 2.179 179.740 177.584 -0.039 0.000 1.163 72 A CA 1.568 53.587 52.037 -0.031 0.000 0.652 72 A CB -0.470 18.488 19.000 -0.070 0.000 0.808 72 A HN 0.209 nan 8.150 nan 0.000 0.449 73 A N -0.829 121.966 122.820 -0.042 0.000 1.898 73 A HA 0.010 4.057 4.320 -0.455 0.000 0.216 73 A C 1.962 179.550 177.584 0.008 0.000 1.181 73 A CA 1.493 53.496 52.037 -0.056 0.000 0.620 73 A CB -0.700 18.244 19.000 -0.093 0.000 0.819 73 A HN 0.575 nan 8.150 nan 0.000 0.442 74 F N 1.201 121.083 119.950 -0.113 0.000 2.095 74 F HA -0.145 4.107 4.527 -0.458 0.000 0.298 74 F C 2.566 178.323 175.800 -0.072 0.000 1.104 74 F CA 1.076 59.019 58.000 -0.095 0.000 1.232 74 F CB -0.776 38.172 39.000 -0.087 0.000 0.987 74 F HN 0.253 nan 8.300 nan 0.000 0.475 75 A N 0.466 123.209 122.820 -0.129 0.000 1.877 75 A HA -0.227 3.820 4.320 -0.455 0.000 0.216 75 A C 2.282 179.771 177.584 -0.158 0.000 1.186 75 A CA 2.135 54.054 52.037 -0.197 0.000 0.620 75 A CB -0.886 18.063 19.000 -0.086 0.000 0.822 75 A HN 0.497 nan 8.150 nan 0.000 0.443 76 M N -0.232 119.307 119.600 -0.102 0.000 2.202 76 M HA -0.200 4.007 4.480 -0.455 0.000 0.262 76 M C 1.742 177.992 176.300 -0.082 0.000 1.063 76 M CA 1.786 57.037 55.300 -0.081 0.000 1.097 76 M CB -0.448 32.113 32.600 -0.065 0.000 1.382 76 M HN 0.625 nan 8.290 nan 0.000 0.413 77 Q N -0.151 119.595 119.800 -0.089 0.000 2.228 77 Q HA 0.139 4.206 4.340 -0.455 0.000 0.211 77 Q C 1.158 177.185 176.000 0.044 0.000 0.890 77 Q CA 0.296 56.087 55.803 -0.021 0.000 0.953 77 Q CB -0.120 28.601 28.738 -0.028 0.000 1.053 77 Q HN 0.294 nan 8.270 nan 0.000 0.471 78 R N -0.130 120.337 120.500 -0.054 0.000 2.237 78 R HA 0.129 4.196 4.340 -0.455 0.000 0.195 78 R C 0.579 176.907 176.300 0.047 0.000 0.956 78 R CA 1.474 57.532 56.100 -0.071 0.000 1.029 78 R CB 0.677 30.858 30.300 -0.198 0.000 0.972 78 R HN 0.546 nan 8.270 nan 0.000 0.493 79 T N -2.859 111.705 114.554 0.015 0.000 3.144 79 T HA 0.301 4.378 4.350 -0.455 0.000 0.290 79 T C 0.199 174.837 174.700 -0.102 0.000 0.966 79 T CA -0.521 61.576 62.100 -0.006 0.000 0.907 79 T CB 0.309 69.159 68.868 -0.031 0.000 1.152 79 T HN -0.080 nan 8.240 nan 0.000 0.532 80 N N 0.800 119.357 118.700 -0.238 0.000 2.277 80 N HA 0.342 4.809 4.740 -0.455 0.000 0.286 80 N C -0.370 174.754 175.510 -0.642 0.000 1.140 80 N CA -0.626 52.232 53.050 -0.321 0.000 0.799 80 N CB 2.750 41.155 38.487 -0.137 0.000 1.596 80 N HN -0.004 nan 8.380 nan 0.000 0.473 81 K N 0.032 120.115 120.400 -0.528 0.000 2.379 81 K HA 0.220 4.267 4.320 -0.455 0.000 0.194 81 K C -0.129 176.448 176.600 -0.038 0.000 1.031 81 K CA 0.561 56.617 56.287 -0.385 0.000 1.037 81 K CB 0.625 33.042 32.500 -0.139 0.000 0.824 81 K HN 0.213 nan 8.250 nan 0.000 0.516 82 V N 1.238 121.147 119.914 -0.008 0.000 2.488 82 V HA 0.220 4.066 4.120 -0.455 0.000 0.293 82 V C -1.047 175.114 176.094 0.112 0.000 1.027 82 V CA -0.840 61.540 62.300 0.134 0.000 0.862 82 V CB 1.717 33.630 31.823 0.151 0.000 1.008 82 V HN -0.068 nan 8.190 nan 0.000 0.428 83 S N 5.873 121.650 115.700 0.129 0.000 2.519 83 S HA 0.751 4.948 4.470 -0.455 0.000 0.309 83 S C -0.592 174.097 174.600 0.148 0.000 1.100 83 S CA -0.569 57.684 58.200 0.089 0.000 1.059 83 S CB 1.431 64.630 63.200 -0.003 0.000 1.008 83 S HN 0.544 nan 8.310 nan 0.000 0.478 84 L N 3.978 125.307 121.223 0.177 0.000 2.307 84 L HA 0.631 4.698 4.340 -0.455 0.000 0.284 84 L C -0.798 176.155 176.870 0.139 0.000 1.023 84 L CA -0.585 54.385 54.840 0.216 0.000 0.810 84 L CB 1.081 43.314 42.059 0.289 0.000 1.231 84 L HN 0.506 nan 8.230 nan 0.000 0.423 85 I N 3.297 123.911 120.570 0.073 0.000 2.418 85 I HA 0.298 4.195 4.170 -0.455 0.000 0.287 85 I C -0.230 175.917 176.117 0.050 0.000 1.008 85 I CA -0.851 60.433 61.300 -0.027 0.000 1.104 85 I CB 2.367 40.312 38.000 -0.091 0.000 1.264 85 I HN 0.218 nan 8.210 nan 0.000 0.438 86 V N 5.478 125.430 119.914 0.063 0.000 2.508 86 V HA 0.144 3.991 4.120 -0.455 0.000 0.281 86 V C -0.115 176.030 176.094 0.084 0.000 1.041 86 V CA 0.037 62.407 62.300 0.117 0.000 1.016 86 V CB 1.055 32.966 31.823 0.147 0.000 0.984 86 V HN 0.886 nan 8.190 nan 0.000 0.478 87 C N 4.774 124.156 119.300 0.136 0.000 2.968 87 C HA 0.281 4.467 4.460 -0.455 0.000 0.389 87 C C 1.517 176.633 174.990 0.210 0.000 1.068 87 C CA -0.103 59.019 59.018 0.173 0.000 1.272 87 C CB 0.734 28.523 27.740 0.082 0.000 1.711 87 C HN 1.079 nan 8.230 nan 0.000 0.501 88 S N 3.852 119.685 115.700 0.221 0.000 2.420 88 S HA -0.080 4.117 4.470 -0.455 0.000 0.237 88 S C 1.365 176.074 174.600 0.182 0.000 1.023 88 S CA 1.356 59.671 58.200 0.191 0.000 0.991 88 S CB -0.449 62.857 63.200 0.177 0.000 0.792 88 S HN 2.579 nan 8.310 nan 0.000 0.488 89 A N 1.134 124.104 122.820 0.249 0.000 1.896 89 A HA -0.153 3.894 4.320 -0.455 0.000 0.250 89 A C 1.083 178.725 177.584 0.097 0.000 1.254 89 A CA 1.057 53.251 52.037 0.263 0.000 0.757 89 A CB -1.982 17.115 19.000 0.162 0.000 1.154 89 A HN 0.691 nan 8.150 nan 0.000 0.306 90 L N -0.015 121.280 121.223 0.119 0.000 2.109 90 L HA -0.066 4.001 4.340 -0.455 0.000 0.207 90 L C 1.385 178.120 176.870 -0.226 0.000 1.086 90 L CA 1.239 56.038 54.840 -0.068 0.000 0.760 90 L CB -0.333 41.722 42.059 -0.006 0.000 0.910 90 L HN 0.564 nan 8.230 nan 0.000 0.437 91 K N 0.957 121.111 120.400 -0.411 0.000 2.201 91 K HA 0.072 4.118 4.320 -0.455 0.000 0.278 91 K C 0.642 176.973 176.600 -0.448 0.000 1.027 91 K CA -0.276 55.676 56.287 -0.558 0.000 0.909 91 K CB 1.695 33.626 32.500 -0.948 0.000 1.062 91 K HN -0.068 nan 8.250 nan 0.000 0.465 92 K N 2.218 122.448 120.400 -0.283 0.000 2.442 92 K HA -0.223 3.824 4.320 -0.455 0.000 0.199 92 K C 1.439 177.986 176.600 -0.089 0.000 1.044 92 K CA 1.377 57.547 56.287 -0.195 0.000 0.941 92 K CB -0.001 32.413 32.500 -0.144 0.000 0.759 92 K HN 0.585 nan 8.250 nan 0.000 0.472 93 H N -1.028 117.925 119.070 -0.195 0.000 2.465 93 H HA -0.074 4.210 4.556 -0.454 0.000 0.289 93 H C 1.077 176.462 175.328 0.095 0.000 1.022 93 H CA 0.669 56.686 56.048 -0.052 0.000 1.340 93 H CB 0.308 30.052 29.762 -0.030 0.000 1.437 93 H HN 0.177 nan 8.280 nan 0.000 0.539 94 Y N 1.394 121.615 120.300 -0.132 0.000 2.224 94 Y HA -0.107 4.168 4.550 -0.458 0.000 0.289 94 Y C 2.670 178.486 175.900 -0.141 0.000 1.146 94 Y CA 0.605 58.604 58.100 -0.169 0.000 1.182 94 Y CB -0.680 37.747 38.460 -0.055 0.000 0.983 94 Y HN 0.178 nan 8.280 nan 0.000 0.524 95 R N -0.015 120.496 120.500 0.018 0.000 2.120 95 R HA -0.136 3.931 4.340 -0.455 0.000 0.234 95 R C 1.378 177.745 176.300 0.111 0.000 1.123 95 R CA 1.452 57.547 56.100 -0.008 0.000 0.975 95 R CB -0.196 29.890 30.300 -0.355 0.000 0.866 95 R HN 0.362 nan 8.270 nan 0.000 0.446 96 D N 0.496 120.908 120.400 0.019 0.000 2.213 96 D HA -0.032 4.334 4.640 -0.455 0.000 0.205 96 D C 2.014 178.299 176.300 -0.025 0.000 0.961 96 D CA 0.616 54.630 54.000 0.025 0.000 0.853 96 D CB -0.029 40.801 40.800 0.050 0.000 0.967 96 D HN 0.146 nan 8.370 nan 0.000 0.496 97 L N 0.401 121.557 121.223 -0.112 0.000 2.079 97 L HA -0.144 3.922 4.340 -0.455 0.000 0.210 97 L C 2.443 179.257 176.870 -0.094 0.000 1.081 97 L CA 0.818 55.577 54.840 -0.135 0.000 0.752 97 L CB -0.333 41.600 42.059 -0.209 0.000 0.896 97 L HN 0.038 nan 8.230 nan 0.000 0.433 98 L N -1.037 120.160 121.223 -0.044 0.000 2.072 98 L HA -0.136 3.931 4.340 -0.455 0.000 0.205 98 L C 2.801 179.633 176.870 -0.063 0.000 1.079 98 L CA 0.946 55.749 54.840 -0.060 0.000 0.752 98 L CB -0.447 41.619 42.059 0.011 0.000 0.906 98 L HN 0.149 nan 8.230 nan 0.000 0.436 99 R N 0.366 120.869 120.500 0.005 0.000 2.105 99 R HA -0.139 3.927 4.340 -0.455 0.000 0.239 99 R C 0.904 177.183 176.300 -0.035 0.000 1.135 99 R CA 0.491 56.589 56.100 -0.003 0.000 0.967 99 R CB -0.174 30.172 30.300 0.075 0.000 0.861 99 R HN 0.326 nan 8.270 nan 0.000 0.442 100 E N 0.158 120.335 120.200 -0.038 0.000 2.498 100 E HA -0.082 3.995 4.350 -0.455 0.000 0.252 100 E C 0.357 176.906 176.600 -0.086 0.000 1.025 100 E CA 0.656 57.026 56.400 -0.051 0.000 0.938 100 E CB 0.172 29.842 29.700 -0.050 0.000 0.947 100 E HN 0.480 nan 8.360 nan 0.000 0.478 101 G N 4.483 113.235 108.800 -0.079 0.000 2.184 101 G HA2 -0.253 3.434 3.960 -0.455 0.000 0.264 101 G HA3 -0.253 3.434 3.960 -0.455 0.000 0.264 101 G C -0.161 174.673 174.900 -0.110 0.000 0.975 101 G CA 0.216 45.245 45.100 -0.118 0.000 0.642 101 G HN 0.626 nan 8.290 nan 0.000 0.536 102 N N 0.391 119.042 118.700 -0.082 0.000 2.841 102 N HA 0.398 4.865 4.740 -0.455 0.000 0.257 102 N C -2.110 173.355 175.510 -0.075 0.000 1.396 102 N CA -1.150 51.850 53.050 -0.083 0.000 0.823 102 N CB 1.795 40.212 38.487 -0.116 0.000 1.162 102 N HN 0.084 nan 8.380 nan 0.000 0.503 103 P HA -0.019 nan 4.420 nan 0.000 0.225 103 P C 0.761 178.064 177.300 0.005 0.000 1.156 103 P CA 0.867 63.984 63.100 0.030 0.000 0.787 103 P CB 0.292 32.072 31.700 0.133 0.000 0.802 104 N N -0.451 118.208 118.700 -0.068 0.000 2.314 104 N HA 0.016 4.482 4.740 -0.455 0.000 0.200 104 N C 0.119 175.215 175.510 -0.690 0.000 1.135 104 N CA -0.051 52.869 53.050 -0.216 0.000 0.835 104 N CB -0.275 38.140 38.487 -0.121 0.000 0.989 104 N HN 0.218 nan 8.380 nan 0.000 0.478 105 L N 0.993 121.933 121.223 -0.472 0.000 2.325 105 L HA 0.442 4.508 4.340 -0.455 0.000 0.279 105 L C -0.122 176.470 176.870 -0.462 0.000 1.054 105 L CA -0.394 54.108 54.840 -0.564 0.000 0.804 105 L CB 1.367 43.184 42.059 -0.403 0.000 1.200 105 L HN 0.236 nan 8.230 nan 0.000 0.436 106 S N 2.834 118.247 115.700 -0.478 0.000 2.618 106 S HA 0.637 4.834 4.470 -0.455 0.000 0.277 106 S C -1.083 173.342 174.600 -0.292 0.000 1.138 106 S CA -0.730 57.351 58.200 -0.199 0.000 0.844 106 S CB 1.351 64.648 63.200 0.162 0.000 1.127 106 S HN 0.381 nan 8.310 nan 0.000 0.474 107 F N 0.650 120.673 119.950 0.123 0.000 2.450 107 F HA 0.634 4.894 4.527 -0.446 0.000 0.332 107 F C -0.000 175.919 175.800 0.198 0.000 1.093 107 F CA -0.838 57.246 58.000 0.139 0.000 1.003 107 F CB 1.681 40.729 39.000 0.081 0.000 1.151 107 F HN 0.444 nan 8.300 nan 0.000 0.474 108 I N 3.682 124.487 120.570 0.393 0.000 2.382 108 I HA 0.148 4.045 4.170 -0.455 0.000 0.285 108 I C -1.349 174.959 176.117 0.318 0.000 1.007 108 I CA -0.907 60.570 61.300 0.295 0.000 1.142 108 I CB 1.207 39.326 38.000 0.198 0.000 1.289 108 I HN 0.460 nan 8.210 nan 0.000 0.453 109 Y N 7.856 128.234 120.300 0.129 0.000 2.385 109 Y HA 0.453 4.725 4.550 -0.462 0.000 0.341 109 Y C -0.676 175.259 175.900 0.059 0.000 0.965 109 Y CA -1.220 56.931 58.100 0.085 0.000 1.180 109 Y CB 0.801 39.296 38.460 0.059 0.000 1.139 109 Y HN 0.386 nan 8.280 nan 0.000 0.502 110 L N 7.811 128.962 121.223 -0.118 0.000 2.356 110 L HA 0.276 4.343 4.340 -0.455 0.000 0.282 110 L C 0.190 176.792 176.870 -0.447 0.000 1.132 110 L CA -0.257 54.456 54.840 -0.211 0.000 0.923 110 L CB 0.043 42.074 42.059 -0.047 0.000 1.278 110 L HN 0.520 nan 8.230 nan 0.000 0.436 111 K N 2.675 122.690 120.400 -0.641 0.000 2.234 111 K HA 0.631 4.678 4.320 -0.455 0.000 0.282 111 K C -0.035 176.458 176.600 -0.179 0.000 1.039 111 K CA -0.234 55.686 56.287 -0.613 0.000 0.928 111 K CB 1.237 33.358 32.500 -0.631 0.000 1.039 111 K HN 0.593 nan 8.250 nan 0.000 0.470 112 G N 2.738 111.529 108.800 -0.015 0.000 2.649 112 G HA2 0.281 3.967 3.960 -0.455 0.000 0.290 112 G HA3 0.281 3.967 3.960 -0.455 0.000 0.290 112 G C -1.584 173.478 174.900 0.270 0.000 1.426 112 G CA -0.859 44.296 45.100 0.092 0.000 0.794 112 G HN 0.741 nan 8.290 nan 0.000 0.483 113 D N -1.230 119.286 120.400 0.193 0.000 2.539 113 D HA 0.467 4.834 4.640 -0.455 0.000 0.276 113 D C 1.096 177.421 176.300 0.042 0.000 1.206 113 D CA -0.870 53.244 54.000 0.191 0.000 1.081 113 D CB 0.744 41.601 40.800 0.094 0.000 1.142 113 D HN 0.184 nan 8.370 nan 0.000 0.595 114 F N 0.206 119.902 119.950 -0.424 0.000 2.074 114 F HA -0.083 4.171 4.527 -0.455 0.000 0.293 114 F C 1.590 177.266 175.800 -0.207 0.000 1.116 114 F CA 1.571 59.251 58.000 -0.532 0.000 1.212 114 F CB -0.235 38.368 39.000 -0.661 0.000 0.998 114 F HN 0.148 nan 8.300 nan 0.000 0.471 115 D N 0.057 120.483 120.400 0.044 0.000 2.172 115 D HA -0.202 4.165 4.640 -0.455 0.000 0.196 115 D C 2.401 178.636 176.300 -0.108 0.000 0.999 115 D CA 1.602 55.584 54.000 -0.030 0.000 0.856 115 D CB -0.651 40.158 40.800 0.016 0.000 0.934 115 D HN 0.215 nan 8.370 nan 0.000 0.453 116 V N 0.361 120.233 119.914 -0.070 0.000 2.358 116 V HA -0.161 3.686 4.120 -0.455 0.000 0.246 116 V C 2.209 178.242 176.094 -0.102 0.000 1.047 116 V CA 1.139 63.399 62.300 -0.067 0.000 1.035 116 V CB -0.226 31.584 31.823 -0.023 0.000 0.658 116 V HN 0.213 nan 8.190 nan 0.000 0.452 117 I N -0.216 120.284 120.570 -0.116 0.000 2.876 117 I HA -0.110 3.787 4.170 -0.455 0.000 0.264 117 I C 2.428 178.411 176.117 -0.224 0.000 1.204 117 I CA 1.013 62.250 61.300 -0.104 0.000 1.485 117 I CB -0.134 37.879 38.000 0.022 0.000 1.103 117 I HN 0.394 nan 8.210 nan 0.000 0.446 118 E N 1.152 121.118 120.200 -0.390 0.000 2.051 118 E HA -0.205 3.872 4.350 -0.455 0.000 0.189 118 E C 2.313 178.610 176.600 -0.505 0.000 0.979 118 E CA 1.492 57.552 56.400 -0.567 0.000 0.803 118 E CB 0.026 29.326 29.700 -0.666 0.000 0.761 118 E HN 0.434 nan 8.360 nan 0.000 0.451 119 S N 0.459 115.964 115.700 -0.326 0.000 2.383 119 S HA -0.185 4.012 4.470 -0.455 0.000 0.229 119 S C 2.102 176.573 174.600 -0.216 0.000 1.030 119 S CA 1.098 59.146 58.200 -0.253 0.000 1.002 119 S CB -0.387 62.717 63.200 -0.160 0.000 0.829 119 S HN 0.229 nan 8.310 nan 0.000 0.467 120 R N 0.358 120.751 120.500 -0.177 0.000 2.120 120 R HA 0.181 4.248 4.340 -0.455 0.000 0.234 120 R C 2.188 178.423 176.300 -0.108 0.000 1.123 120 R CA 1.476 57.506 56.100 -0.117 0.000 0.975 120 R CB -0.376 29.877 30.300 -0.078 0.000 0.866 120 R HN 0.456 nan 8.270 nan 0.000 0.446 121 L N -0.166 120.971 121.223 -0.143 0.000 2.249 121 L HA -0.030 4.036 4.340 -0.455 0.000 0.207 121 L C 1.864 178.729 176.870 -0.008 0.000 1.090 121 L CA 1.030 55.841 54.840 -0.048 0.000 0.802 121 L CB -0.054 42.047 42.059 0.070 0.000 0.947 121 L HN -0.017 nan 8.230 nan 0.000 0.453 122 K N 0.498 120.756 120.400 -0.236 0.000 2.283 122 K HA -0.034 4.013 4.320 -0.455 0.000 0.202 122 K C 1.796 178.352 176.600 -0.073 0.000 1.048 122 K CA 1.059 57.235 56.287 -0.185 0.000 0.948 122 K CB -0.199 32.073 32.500 -0.380 0.000 0.742 122 K HN 0.231 nan 8.250 nan 0.000 0.458 123 A N 1.694 124.466 122.820 -0.081 0.000 2.261 123 A HA -0.026 4.020 4.320 -0.455 0.000 0.208 123 A C 0.162 177.743 177.584 -0.005 0.000 1.223 123 A CA 0.069 52.080 52.037 -0.044 0.000 0.833 123 A CB -0.279 18.687 19.000 -0.057 0.000 0.830 123 A HN 0.151 nan 8.150 nan 0.000 0.483 124 R N 1.072 121.593 120.500 0.036 0.000 2.272 124 R HA 0.176 4.243 4.340 -0.455 0.000 0.334 124 R C -0.057 176.305 176.300 0.102 0.000 1.117 124 R CA -0.352 55.785 56.100 0.063 0.000 0.966 124 R CB 0.365 30.699 30.300 0.057 0.000 1.049 124 R HN 0.301 nan 8.270 nan 0.000 0.477 125 K N 0.985 121.422 120.400 0.061 0.000 2.569 125 K HA -0.159 3.888 4.320 -0.455 0.000 0.280 125 K C 1.165 177.824 176.600 0.098 0.000 0.984 125 K CA 1.589 57.913 56.287 0.061 0.000 1.064 125 K CB 0.199 32.724 32.500 0.041 0.000 0.866 125 K HN 0.789 nan 8.250 nan 0.000 0.492 126 G N 2.277 111.133 108.800 0.093 0.000 2.238 126 G HA2 -0.357 3.330 3.960 -0.455 0.000 0.270 126 G HA3 -0.357 3.330 3.960 -0.455 0.000 0.270 126 G C -0.021 174.976 174.900 0.163 0.000 0.977 126 G CA 0.846 46.012 45.100 0.109 0.000 0.639 126 G HN 0.881 nan 8.290 nan 0.000 0.544 127 H N -0.536 118.587 119.070 0.088 0.000 2.668 127 H HA 0.453 4.737 4.556 -0.454 0.000 0.303 127 H C -0.478 174.944 175.328 0.157 0.000 1.074 127 H CA -0.806 55.314 56.048 0.120 0.000 1.406 127 H CB 0.244 30.062 29.762 0.094 0.000 1.442 127 H HN 0.081 nan 8.280 nan 0.000 0.482 128 F N 6.924 126.617 119.950 -0.428 0.000 2.438 128 F HA 0.152 4.406 4.527 -0.455 0.000 0.356 128 F C -1.045 174.412 175.800 -0.571 0.000 1.099 128 F CA -0.639 57.164 58.000 -0.328 0.000 1.185 128 F CB 0.244 39.139 39.000 -0.176 0.000 1.115 128 F HN 0.483 nan 8.300 nan 0.000 0.526 129 F N 7.186 126.621 119.950 -0.858 0.000 2.385 129 F HA 0.439 4.692 4.527 -0.456 0.000 0.360 129 F C -0.857 174.731 175.800 -0.353 0.000 1.122 129 F CA -0.736 56.983 58.000 -0.468 0.000 1.090 129 F CB 0.477 39.313 39.000 -0.273 0.000 1.150 129 F HN 0.366 nan 8.300 nan 0.000 0.472 130 K N 5.051 124.987 120.400 -0.774 0.000 2.263 130 K HA 0.208 4.255 4.320 -0.455 0.000 0.272 130 K C 0.913 176.925 176.600 -0.979 0.000 1.033 130 K CA -0.358 55.562 56.287 -0.612 0.000 0.884 130 K CB 1.513 33.897 32.500 -0.194 0.000 1.107 130 K HN 0.712 nan 8.250 nan 0.000 0.460 131 T N 1.626 115.722 114.554 -0.763 0.000 2.833 131 T HA -0.168 3.909 4.350 -0.455 0.000 0.269 131 T C 1.694 176.350 174.700 -0.074 0.000 1.054 131 T CA 1.286 63.158 62.100 -0.380 0.000 1.135 131 T CB -0.006 68.850 68.868 -0.019 0.000 0.869 131 T HN 0.490 nan 8.240 nan 0.000 0.466 132 Q N 0.520 120.278 119.800 -0.070 0.000 2.224 132 Q HA 0.033 4.100 4.340 -0.455 0.000 0.203 132 Q C 2.204 178.231 176.000 0.044 0.000 0.970 132 Q CA 0.916 56.728 55.803 0.015 0.000 0.865 132 Q CB -0.349 28.392 28.738 0.005 0.000 0.922 132 Q HN 0.353 nan 8.270 nan 0.000 0.445 133 M N -0.316 119.283 119.600 -0.002 0.000 2.159 133 M HA -0.113 4.094 4.480 -0.455 0.000 0.263 133 M C 1.568 177.940 176.300 0.121 0.000 1.063 133 M CA 1.447 56.772 55.300 0.042 0.000 1.110 133 M CB -0.461 32.146 32.600 0.011 0.000 1.374 133 M HN 0.428 nan 8.290 nan 0.000 0.411 134 L N 0.257 121.577 121.223 0.162 0.000 2.270 134 L HA 0.045 4.111 4.340 -0.455 0.000 0.210 134 L C 1.944 179.102 176.870 0.480 0.000 1.104 134 L CA 0.994 56.011 54.840 0.295 0.000 0.804 134 L CB -0.664 41.536 42.059 0.235 0.000 0.937 134 L HN 0.095 nan 8.230 nan 0.000 0.450 135 V N -0.682 119.487 119.914 0.424 0.000 2.809 135 V HA -0.178 3.669 4.120 -0.455 0.000 0.256 135 V C 2.306 178.551 176.094 0.252 0.000 1.080 135 V CA 1.951 64.460 62.300 0.348 0.000 1.102 135 V CB -0.870 31.058 31.823 0.176 0.000 0.705 135 V HN 0.500 nan 8.190 nan 0.000 0.475 136 T N -1.042 113.632 114.554 0.200 0.000 3.014 136 T HA -0.091 3.985 4.350 -0.455 0.000 0.263 136 T C 1.948 176.747 174.700 0.165 0.000 1.078 136 T CA 0.729 62.917 62.100 0.147 0.000 1.135 136 T CB -0.076 68.853 68.868 0.102 0.000 0.895 136 T HN 0.411 nan 8.240 nan 0.000 0.480 137 Q N 0.021 119.953 119.800 0.219 0.000 2.123 137 Q HA 0.033 4.100 4.340 -0.455 0.000 0.199 137 Q C 1.883 177.977 176.000 0.156 0.000 0.966 137 Q CA 1.131 57.042 55.803 0.181 0.000 0.845 137 Q CB -0.325 28.542 28.738 0.216 0.000 0.907 137 Q HN 0.508 nan 8.270 nan 0.000 0.439 138 F N 1.554 121.604 119.950 0.168 0.000 2.259 138 F HA -0.095 4.159 4.527 -0.454 0.000 0.298 138 F C 2.241 178.094 175.800 0.088 0.000 1.088 138 F CA 0.953 59.044 58.000 0.152 0.000 1.358 138 F CB 0.007 39.132 39.000 0.208 0.000 1.040 138 F HN 0.121 nan 8.300 nan 0.000 0.505 139 E N -0.614 119.711 120.200 0.210 0.000 2.028 139 E HA -0.159 3.917 4.350 -0.455 0.000 0.191 139 E C 2.137 178.770 176.600 0.055 0.000 0.988 139 E CA 1.842 58.310 56.400 0.113 0.000 0.799 139 E CB -0.373 29.384 29.700 0.095 0.000 0.755 139 E HN 0.275 nan 8.360 nan 0.000 0.447 140 T N 1.737 116.322 114.554 0.051 0.000 2.720 140 T HA -0.145 3.932 4.350 -0.455 0.000 0.268 140 T C 0.841 175.517 174.700 -0.041 0.000 1.037 140 T CA 0.319 62.427 62.100 0.013 0.000 1.144 140 T CB -0.304 68.587 68.868 0.039 0.000 0.864 140 T HN -0.014 nan 8.240 nan 0.000 0.444 141 L N 2.616 123.799 121.223 -0.067 0.000 2.660 141 L HA -0.008 4.059 4.340 -0.455 0.000 0.272 141 L C 0.142 176.937 176.870 -0.125 0.000 1.194 141 L CA 0.752 55.508 54.840 -0.140 0.000 0.945 141 L CB -0.110 41.794 42.059 -0.258 0.000 1.212 141 L HN 0.195 nan 8.230 nan 0.000 0.490 142 Q N 5.079 124.781 119.800 -0.163 0.000 2.626 142 Q HA 0.226 4.292 4.340 -0.455 0.000 0.239 142 Q C -0.593 175.276 176.000 -0.219 0.000 1.101 142 Q CA -0.364 55.345 55.803 -0.157 0.000 0.918 142 Q CB 0.659 29.296 28.738 -0.169 0.000 1.151 142 Q HN 0.616 nan 8.270 nan 0.000 0.531 143 E N 2.706 122.783 120.200 -0.205 0.000 2.568 143 E HA -0.063 4.014 4.350 -0.455 0.000 0.262 143 E C -2.207 174.238 176.600 -0.259 0.000 0.961 143 E CA -0.889 55.339 56.400 -0.286 0.000 0.945 143 E CB 0.141 29.786 29.700 -0.091 0.000 0.924 143 E HN 0.255 nan 8.360 nan 0.000 0.467 144 P HA 0.015 nan 4.420 nan 0.000 0.271 144 P C 0.060 177.295 177.300 -0.107 0.000 1.226 144 P CA 0.093 63.058 63.100 -0.225 0.000 0.765 144 P CB 0.827 32.372 31.700 -0.258 0.000 0.835 145 G N 2.053 110.810 108.800 -0.070 0.000 2.489 145 G HA2 0.307 3.993 3.960 -0.455 0.000 0.271 145 G HA3 0.307 3.993 3.960 -0.455 0.000 0.271 145 G C 1.034 175.932 174.900 -0.003 0.000 1.427 145 G CA 0.093 45.177 45.100 -0.026 0.000 1.057 145 G HN 0.435 nan 8.290 nan 0.000 0.532 146 A N -0.567 122.258 122.820 0.009 0.000 2.067 146 A HA 0.047 4.094 4.320 -0.455 0.000 0.217 146 A C 1.893 179.488 177.584 0.019 0.000 1.156 146 A CA 1.802 53.852 52.037 0.021 0.000 0.683 146 A CB -0.299 18.715 19.000 0.022 0.000 0.808 146 A HN 0.634 nan 8.150 nan 0.000 0.455 147 D N 0.496 120.901 120.400 0.009 0.000 2.348 147 D HA -0.106 4.260 4.640 -0.455 0.000 0.216 147 D C 0.156 176.463 176.300 0.013 0.000 0.970 147 D CA 0.410 54.416 54.000 0.009 0.000 0.889 147 D CB -0.417 40.383 40.800 0.001 0.000 0.912 147 D HN 0.512 nan 8.370 nan 0.000 0.524 148 E N 1.049 121.254 120.200 0.008 0.000 1.924 148 E HA 0.093 4.170 4.350 -0.455 0.000 0.261 148 E C 0.660 177.290 176.600 0.050 0.000 1.088 148 E CA -0.132 56.278 56.400 0.016 0.000 0.909 148 E CB 0.648 30.332 29.700 -0.027 0.000 1.112 148 E HN 0.274 nan 8.360 nan 0.000 0.425 149 T N -1.231 113.359 114.554 0.060 0.000 3.148 149 T HA -0.078 3.999 4.350 -0.455 0.000 0.253 149 T C 0.754 175.513 174.700 0.098 0.000 1.134 149 T CA 0.225 62.366 62.100 0.069 0.000 1.051 149 T CB -0.061 68.840 68.868 0.054 0.000 0.959 149 T HN 0.236 nan 8.240 nan 0.000 0.525 150 D N 0.671 121.149 120.400 0.130 0.000 2.424 150 D HA 0.206 4.573 4.640 -0.455 0.000 0.220 150 D C -0.148 176.291 176.300 0.232 0.000 1.150 150 D CA -0.519 53.583 54.000 0.170 0.000 0.831 150 D CB -0.228 40.673 40.800 0.168 0.000 0.981 150 D HN 0.288 nan 8.370 nan 0.000 0.500 151 V N 1.349 121.382 119.914 0.198 0.000 2.370 151 V HA 0.336 4.183 4.120 -0.455 0.000 0.279 151 V C 0.324 176.534 176.094 0.193 0.000 1.029 151 V CA -0.683 61.750 62.300 0.222 0.000 0.870 151 V CB 1.317 33.222 31.823 0.137 0.000 0.984 151 V HN 0.156 nan 8.190 nan 0.000 0.451 152 L N 4.992 126.348 121.223 0.222 0.000 2.365 152 L HA 0.804 4.871 4.340 -0.455 0.000 0.267 152 L C -0.563 176.421 176.870 0.189 0.000 1.033 152 L CA -0.850 54.093 54.840 0.173 0.000 0.802 152 L CB 1.996 44.155 42.059 0.166 0.000 1.267 152 L HN 0.323 nan 8.230 nan 0.000 0.457 153 V N 0.654 120.646 119.914 0.130 0.000 3.012 153 V HA 0.578 4.425 4.120 -0.455 0.000 0.307 153 V C -0.811 175.294 176.094 0.019 0.000 1.166 153 V CA -0.580 61.781 62.300 0.102 0.000 0.974 153 V CB 2.717 34.607 31.823 0.113 0.000 1.040 153 V HN 0.408 nan 8.190 nan 0.000 0.428 154 V N 1.570 121.451 119.914 -0.055 0.000 2.925 154 V HA 0.486 4.332 4.120 -0.455 0.000 0.311 154 V C -1.036 174.997 176.094 -0.102 0.000 1.104 154 V CA -0.680 61.583 62.300 -0.061 0.000 0.954 154 V CB 2.375 34.172 31.823 -0.043 0.000 1.022 154 V HN 0.896 nan 8.190 nan 0.000 0.427 155 D N 3.247 123.608 120.400 -0.065 0.000 2.380 155 D HA 0.271 4.638 4.640 -0.455 0.000 0.230 155 D C 1.103 177.370 176.300 -0.055 0.000 1.154 155 D CA -0.254 53.711 54.000 -0.059 0.000 0.859 155 D CB 1.302 42.081 40.800 -0.034 0.000 1.045 155 D HN 0.650 nan 8.370 nan 0.000 0.495 156 I N 0.175 120.707 120.570 -0.063 0.000 3.428 156 I HA 0.090 3.987 4.170 -0.455 0.000 0.286 156 I C 0.459 176.557 176.117 -0.032 0.000 1.287 156 I CA 0.135 61.407 61.300 -0.046 0.000 1.396 156 I CB 0.176 38.150 38.000 -0.044 0.000 1.062 156 I HN 0.002 nan 8.210 nan 0.000 0.471 157 D N 3.082 123.465 120.400 -0.028 0.000 2.545 157 D HA 0.217 4.584 4.640 -0.455 0.000 0.227 157 D C -0.440 175.847 176.300 -0.022 0.000 1.150 157 D CA 0.564 54.551 54.000 -0.022 0.000 1.046 157 D CB -0.044 40.747 40.800 -0.015 0.000 1.098 157 D HN 0.575 nan 8.370 nan 0.000 0.502 158 Q N 1.669 121.455 119.800 -0.024 0.000 2.736 158 Q HA 0.216 4.282 4.340 -0.455 0.000 0.273 158 Q C -2.851 173.134 176.000 -0.025 0.000 0.948 158 Q CA -1.354 54.435 55.803 -0.023 0.000 0.854 158 Q CB 1.569 30.293 28.738 -0.024 0.000 1.569 158 Q HN 0.047 nan 8.270 nan 0.000 0.405 159 P HA 0.031 nan 4.420 nan 0.000 0.268 159 P C 0.730 178.014 177.300 -0.026 0.000 1.204 159 P CA -0.236 62.849 63.100 -0.025 0.000 0.768 159 P CB 0.477 32.164 31.700 -0.022 0.000 0.842 160 L N 3.615 124.821 121.223 -0.028 0.000 2.125 160 L HA -0.334 3.733 4.340 -0.455 0.000 0.234 160 L C 1.932 178.784 176.870 -0.030 0.000 1.110 160 L CA 2.200 57.022 54.840 -0.030 0.000 0.832 160 L CB -1.102 40.938 42.059 -0.032 0.000 0.922 160 L HN 0.399 nan 8.230 nan 0.000 0.449 161 E N -0.429 119.754 120.200 -0.028 0.000 2.160 161 E HA -0.159 3.918 4.350 -0.455 0.000 0.195 161 E C 2.151 178.736 176.600 -0.025 0.000 0.991 161 E CA 1.272 57.656 56.400 -0.026 0.000 0.810 161 E CB -0.811 28.875 29.700 -0.022 0.000 0.742 161 E HN 0.743 nan 8.360 nan 0.000 0.466 162 G N 1.211 109.996 108.800 -0.024 0.000 2.403 162 G HA2 -0.147 3.540 3.960 -0.455 0.000 0.216 162 G HA3 -0.147 3.540 3.960 -0.455 0.000 0.216 162 G C 1.857 176.740 174.900 -0.027 0.000 1.154 162 G CA 0.903 45.989 45.100 -0.024 0.000 0.784 162 G HN 0.206 nan 8.290 nan 0.000 0.538 163 V N 0.849 120.746 119.914 -0.029 0.000 2.295 163 V HA -0.183 3.663 4.120 -0.455 0.000 0.246 163 V C 2.947 179.020 176.094 -0.034 0.000 1.049 163 V CA 1.462 63.743 62.300 -0.032 0.000 1.024 163 V CB -0.906 30.898 31.823 -0.032 0.000 0.648 163 V HN 0.215 nan 8.190 nan 0.000 0.447 164 V N 0.738 120.631 119.914 -0.035 0.000 2.219 164 V HA -0.340 3.507 4.120 -0.455 0.000 0.248 164 V C 2.868 178.938 176.094 -0.041 0.000 1.053 164 V CA 2.516 64.793 62.300 -0.039 0.000 1.009 164 V CB -1.435 30.365 31.823 -0.037 0.000 0.636 164 V HN 0.565 nan 8.190 nan 0.000 0.445 165 A N -0.070 122.729 122.820 -0.035 0.000 1.927 165 A HA -0.280 3.766 4.320 -0.455 0.000 0.220 165 A C 2.430 179.992 177.584 -0.036 0.000 1.185 165 A CA 2.713 54.730 52.037 -0.034 0.000 0.639 165 A CB -0.901 18.083 19.000 -0.027 0.000 0.820 165 A HN 0.584 nan 8.150 nan 0.000 0.451 166 S N -0.512 115.168 115.700 -0.034 0.000 2.382 166 S HA -0.129 4.068 4.470 -0.455 0.000 0.228 166 S C 1.971 176.545 174.600 -0.043 0.000 1.027 166 S CA 1.689 59.869 58.200 -0.033 0.000 0.991 166 S CB -0.667 62.517 63.200 -0.028 0.000 0.823 166 S HN 0.712 nan 8.310 nan 0.000 0.469 167 T N 2.971 117.495 114.554 -0.050 0.000 2.708 167 T HA 0.036 4.112 4.350 -0.455 0.000 0.266 167 T C 1.751 176.388 174.700 -0.104 0.000 1.037 167 T CA 1.089 63.147 62.100 -0.069 0.000 1.146 167 T CB -0.460 68.371 68.868 -0.061 0.000 0.865 167 T HN 0.329 nan 8.240 nan 0.000 0.435 168 I N 1.104 121.621 120.570 -0.088 0.000 2.208 168 I HA -0.198 3.699 4.170 -0.455 0.000 0.245 168 I C 2.666 178.731 176.117 -0.087 0.000 1.097 168 I CA 1.447 62.691 61.300 -0.093 0.000 1.363 168 I CB -0.483 37.479 38.000 -0.063 0.000 1.051 168 I HN 0.380 nan 8.210 nan 0.000 0.413 169 E N 0.493 120.655 120.200 -0.063 0.000 2.031 169 E HA -0.171 3.905 4.350 -0.455 0.000 0.193 169 E C 2.254 178.823 176.600 -0.052 0.000 0.994 169 E CA 1.296 57.668 56.400 -0.046 0.000 0.800 169 E CB -0.191 29.490 29.700 -0.031 0.000 0.752 169 E HN 0.280 nan 8.360 nan 0.000 0.447 170 V N 1.585 121.465 119.914 -0.057 0.000 3.026 170 V HA -0.196 3.651 4.120 -0.455 0.000 0.265 170 V C 2.014 178.054 176.094 -0.090 0.000 1.121 170 V CA 1.109 63.383 62.300 -0.043 0.000 1.142 170 V CB -0.414 31.397 31.823 -0.019 0.000 0.730 170 V HN 0.252 nan 8.190 nan 0.000 0.503 171 I N -0.518 119.945 120.570 -0.180 0.000 2.296 171 I HA -0.124 3.773 4.170 -0.455 0.000 0.242 171 I C 2.319 178.371 176.117 -0.109 0.000 1.087 171 I CA 1.241 62.351 61.300 -0.317 0.000 1.393 171 I CB -0.180 37.580 38.000 -0.400 0.000 1.093 171 I HN 0.174 nan 8.210 nan 0.000 0.421 172 K N 0.782 121.138 120.400 -0.074 0.000 2.365 172 K HA -0.093 3.954 4.320 -0.455 0.000 0.199 172 K C 1.071 177.662 176.600 -0.015 0.000 1.045 172 K CA 0.203 56.473 56.287 -0.028 0.000 0.962 172 K CB -0.035 32.450 32.500 -0.026 0.000 0.759 172 K HN 0.187 nan 8.250 nan 0.000 0.469 173 K N 0.000 120.388 120.400 -0.019 0.000 2.780 173 K HA 0.000 4.047 4.320 -0.455 0.000 0.191 173 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 173 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543