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 3mbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADHVGFYGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWSS AD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.576 176.600 -0.040 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 A N 2.994 125.780 122.820 -0.056 0.000 2.549 2 A HA 0.375 4.694 4.320 -0.000 0.000 0.291 2 A C -0.679 176.835 177.584 -0.117 0.000 1.034 2 A CA -0.385 51.617 52.037 -0.059 0.000 0.655 2 A CB 0.958 19.935 19.000 -0.037 0.000 1.299 2 A HN 0.596 nan 8.150 nan 0.000 0.427 3 D N 0.577 120.898 120.400 -0.132 0.000 2.084 3 D HA 0.059 4.699 4.640 -0.000 0.000 0.196 3 D C 0.334 176.234 176.300 -0.667 0.000 0.985 3 D CA 2.032 55.829 54.000 -0.339 0.000 0.826 3 D CB -0.045 40.641 40.800 -0.189 0.000 0.978 3 D HN 0.566 nan 8.370 nan 0.000 0.456 4 H N -1.662 117.386 119.070 -0.038 0.000 2.895 4 H HA 0.550 5.106 4.556 -0.000 0.000 0.373 4 H C -0.991 174.236 175.328 -0.168 0.000 1.174 4 H CA -0.742 55.217 56.048 -0.148 0.000 1.144 4 H CB 2.028 31.764 29.762 -0.044 0.000 1.793 4 H HN -0.287 nan 8.280 nan 0.000 0.551 5 V N 1.269 121.055 119.914 -0.212 0.000 2.525 5 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 5 V C 0.494 176.467 176.094 -0.202 0.000 1.034 5 V CA -0.796 61.418 62.300 -0.143 0.000 0.863 5 V CB 1.764 33.558 31.823 -0.048 0.000 0.999 5 V HN 0.949 nan 8.190 nan 0.000 0.423 6 G N 2.187 110.885 108.800 -0.170 0.000 2.425 6 G HA2 0.581 4.541 3.960 -0.000 0.000 0.302 6 G HA3 0.581 4.541 3.960 -0.000 0.000 0.302 6 G C -0.866 173.676 174.900 -0.595 0.000 1.159 6 G CA -0.128 44.688 45.100 -0.475 0.000 0.865 6 G HN 0.549 nan 8.290 nan 0.000 0.515 7 F N 1.097 120.568 119.950 -0.798 0.000 2.688 7 F HA 0.312 4.839 4.527 -0.000 0.000 0.376 7 F C -0.374 175.084 175.800 -0.570 0.000 1.428 7 F CA -0.851 56.839 58.000 -0.516 0.000 1.156 7 F CB 0.179 39.004 39.000 -0.292 0.000 1.141 7 F HN 0.301 nan 8.300 nan 0.000 0.521 8 Y N 0.025 120.129 120.300 -0.327 0.000 2.550 8 Y HA 0.362 4.912 4.550 -0.000 0.000 0.343 8 Y C 1.663 177.280 175.900 -0.472 0.000 1.245 8 Y CA 0.114 57.769 58.100 -0.742 0.000 1.462 8 Y CB -0.141 38.049 38.460 -0.450 0.000 1.340 8 Y HN 0.427 nan 8.280 nan 0.000 0.604 9 G N 0.391 108.998 108.800 -0.321 0.000 2.220 9 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.269 9 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.269 9 G C 0.373 175.152 174.900 -0.202 0.000 0.977 9 G CA 0.350 45.411 45.100 -0.064 0.000 0.634 9 G HN 0.754 nan 8.290 nan 0.000 0.539 10 T N 2.584 116.986 114.554 -0.253 0.000 2.642 10 T HA 0.389 4.739 4.350 -0.000 0.000 0.258 10 T C 0.642 175.268 174.700 -0.124 0.000 1.022 10 T CA 1.411 63.455 62.100 -0.095 0.000 1.266 10 T CB 0.167 69.047 68.868 0.020 0.000 0.987 10 T HN 0.416 nan 8.240 nan 0.000 0.518 11 T N 2.973 117.554 114.554 0.045 0.000 2.940 11 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 11 T C -0.400 174.402 174.700 0.171 0.000 1.033 11 T CA -0.678 61.517 62.100 0.159 0.000 1.033 11 T CB 1.793 70.811 68.868 0.250 0.000 1.079 11 T HN 0.311 nan 8.240 nan 0.000 0.496 12 V N 2.110 122.135 119.914 0.186 0.000 2.789 12 V HA 0.467 4.587 4.120 -0.000 0.000 0.300 12 V C -1.756 174.444 176.094 0.177 0.000 1.184 12 V CA -0.920 61.480 62.300 0.166 0.000 0.930 12 V CB 1.839 33.711 31.823 0.082 0.000 1.041 12 V HN 0.896 nan 8.190 nan 0.000 0.430 13 Y N 3.771 124.102 120.300 0.051 0.000 2.545 13 Y HA 0.789 5.339 4.550 -0.000 0.000 0.348 13 Y C -0.327 175.574 175.900 0.002 0.000 1.002 13 Y CA -0.332 57.785 58.100 0.029 0.000 1.039 13 Y CB 2.297 40.784 38.460 0.045 0.000 1.271 13 Y HN 0.745 nan 8.280 nan 0.000 0.467 14 Q N 2.559 122.208 119.800 -0.251 0.000 2.482 14 Q HA 0.746 5.085 4.340 -0.000 0.000 0.286 14 Q C -2.034 173.889 176.000 -0.129 0.000 1.007 14 Q CA -0.843 54.900 55.803 -0.099 0.000 0.801 14 Q CB 2.320 30.965 28.738 -0.155 0.000 1.455 14 Q HN 0.714 nan 8.270 nan 0.000 0.398 15 S N 1.009 116.697 115.700 -0.020 0.000 2.595 15 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 15 S C -2.547 172.024 174.600 -0.048 0.000 1.117 15 S CA -0.873 57.321 58.200 -0.010 0.000 0.873 15 S CB 1.202 64.439 63.200 0.063 0.000 1.108 15 S HN 0.671 nan 8.310 nan 0.000 0.477 16 P HA 0.694 nan 4.420 nan 0.000 0.297 16 P C 1.060 178.335 177.300 -0.041 0.000 1.303 16 P CA 0.460 63.542 63.100 -0.030 0.000 0.753 16 P CB -0.181 31.497 31.700 -0.036 0.000 1.281 17 G N -1.278 107.508 108.800 -0.023 0.000 2.217 17 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 17 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 17 G C -0.104 174.765 174.900 -0.051 0.000 0.990 17 G CA 0.255 45.339 45.100 -0.028 0.000 0.627 17 G HN 0.590 nan 8.290 nan 0.000 0.522 18 D N -0.693 119.660 120.400 -0.078 0.000 2.697 18 D HA -0.160 4.480 4.640 -0.000 0.000 0.238 18 D C 0.443 176.555 176.300 -0.313 0.000 1.152 18 D CA 1.350 55.266 54.000 -0.140 0.000 0.666 18 D CB -1.251 39.585 40.800 0.061 0.000 1.037 18 D HN 0.782 nan 8.370 nan 0.000 0.423 19 I N 0.608 120.919 120.570 -0.432 0.000 2.291 19 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 19 I C 1.453 177.264 176.117 -0.510 0.000 1.064 19 I CA 0.043 61.139 61.300 -0.341 0.000 1.269 19 I CB 1.245 39.110 38.000 -0.225 0.000 1.418 19 I HN 0.165 nan 8.210 nan 0.000 0.485 20 G N 5.127 113.739 108.800 -0.315 0.000 2.630 20 G HA2 0.680 4.640 3.960 -0.000 0.000 0.296 20 G HA3 0.680 4.640 3.960 -0.000 0.000 0.296 20 G C -1.641 173.271 174.900 0.020 0.000 1.285 20 G CA -0.363 44.656 45.100 -0.135 0.000 0.958 20 G HN 0.467 nan 8.290 nan 0.000 0.479 21 Q N -0.884 118.980 119.800 0.106 0.000 2.386 21 Q HA 0.426 4.766 4.340 -0.000 0.000 0.274 21 Q C -2.486 173.663 176.000 0.248 0.000 1.011 21 Q CA -0.806 55.085 55.803 0.147 0.000 0.867 21 Q CB 2.920 31.683 28.738 0.042 0.000 1.409 21 Q HN 0.629 nan 8.270 nan 0.000 0.395 22 Y N 1.973 122.372 120.300 0.164 0.000 2.386 22 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 22 Y C -1.112 174.889 175.900 0.169 0.000 1.002 22 Y CA 0.014 58.220 58.100 0.178 0.000 1.068 22 Y CB 1.828 40.416 38.460 0.212 0.000 1.203 22 Y HN 0.741 nan 8.280 nan 0.000 0.443 23 T N 1.423 115.799 114.554 -0.296 0.000 2.716 23 T HA 0.584 4.934 4.350 -0.000 0.000 0.286 23 T C -1.545 172.899 174.700 -0.426 0.000 1.052 23 T CA -0.870 61.079 62.100 -0.252 0.000 1.024 23 T CB 2.138 70.925 68.868 -0.134 0.000 1.349 23 T HN 0.748 nan 8.240 nan 0.000 0.525 24 H N -0.316 118.315 119.070 -0.731 0.000 2.865 24 H HA 0.485 5.041 4.556 -0.000 0.000 0.362 24 H C -1.133 173.974 175.328 -0.368 0.000 1.114 24 H CA -0.591 55.102 56.048 -0.593 0.000 1.208 24 H CB 2.280 31.464 29.762 -0.963 0.000 1.727 24 H HN 0.672 nan 8.280 nan 0.000 0.534 25 E N 1.870 122.018 120.200 -0.086 0.000 2.336 25 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 25 E C -1.592 175.075 176.600 0.111 0.000 0.906 25 E CA -0.863 55.511 56.400 -0.044 0.000 0.781 25 E CB 2.841 32.428 29.700 -0.188 0.000 1.261 25 E HN 0.235 nan 8.360 nan 0.000 0.436 26 F N 2.149 122.078 119.950 -0.036 0.000 2.617 26 F HA 0.243 4.769 4.527 -0.000 0.000 0.325 26 F C -0.958 174.870 175.800 0.047 0.000 1.179 26 F CA -0.676 57.339 58.000 0.025 0.000 0.965 26 F CB 1.051 40.095 39.000 0.073 0.000 1.232 26 F HN 0.424 nan 8.300 nan 0.000 0.461 27 D N 4.433 124.537 120.400 -0.493 0.000 2.746 27 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 27 D C 1.214 177.441 176.300 -0.121 0.000 1.129 27 D CA 1.849 55.663 54.000 -0.310 0.000 0.691 27 D CB -1.130 39.512 40.800 -0.263 0.000 1.077 27 D HN 1.316 nan 8.370 nan 0.000 0.432 28 G N -0.365 108.359 108.800 -0.128 0.000 2.168 28 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 28 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 28 G C -0.198 174.683 174.900 -0.031 0.000 0.977 28 G CA 0.485 45.517 45.100 -0.113 0.000 0.659 28 G HN 0.467 nan 8.290 nan 0.000 0.533 29 D N 0.784 121.186 120.400 0.002 0.000 2.349 29 D HA 0.335 4.975 4.640 -0.000 0.000 0.232 29 D C 0.446 176.759 176.300 0.022 0.000 1.071 29 D CA -0.345 53.684 54.000 0.049 0.000 0.832 29 D CB 1.193 42.050 40.800 0.095 0.000 1.086 29 D HN 0.499 nan 8.370 nan 0.000 0.504 30 E N 2.863 123.067 120.200 0.007 0.000 2.585 30 E HA -0.118 4.232 4.350 -0.000 0.000 0.252 30 E C 0.467 177.049 176.600 -0.030 0.000 0.981 30 E CA -0.495 55.888 56.400 -0.029 0.000 0.943 30 E CB 0.604 30.305 29.700 0.001 0.000 0.923 30 E HN 0.241 nan 8.360 nan 0.000 0.486 31 L N 6.085 127.236 121.223 -0.120 0.000 2.022 31 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 31 L C 0.508 177.349 176.870 -0.050 0.000 1.076 31 L CA 1.745 56.503 54.840 -0.137 0.000 0.749 31 L CB -0.722 41.200 42.059 -0.229 0.000 0.903 31 L HN 0.696 nan 8.230 nan 0.000 0.439 32 F N -3.578 116.252 119.950 -0.200 0.000 2.817 32 F HA 0.485 5.012 4.527 -0.000 0.000 0.317 32 F C -0.463 175.292 175.800 -0.076 0.000 1.168 32 F CA -2.059 55.790 58.000 -0.251 0.000 0.911 32 F CB 0.696 39.163 39.000 -0.888 0.000 1.337 32 F HN 0.058 nan 8.300 nan 0.000 0.464 33 Y N -0.875 119.566 120.300 0.234 0.000 2.876 33 Y HA 0.923 5.473 4.550 -0.000 0.000 0.318 33 Y C -1.734 174.367 175.900 0.334 0.000 1.275 33 Y CA -1.811 56.427 58.100 0.230 0.000 1.144 33 Y CB 1.297 39.821 38.460 0.106 0.000 1.376 33 Y HN 0.496 nan 8.280 nan 0.000 0.589 34 V N 1.685 121.725 119.914 0.209 0.000 2.462 34 V HA 0.155 4.275 4.120 -0.000 0.000 0.288 34 V C -1.208 174.915 176.094 0.049 0.000 1.020 34 V CA -0.771 61.542 62.300 0.022 0.000 0.857 34 V CB 1.134 33.063 31.823 0.177 0.000 1.013 34 V HN 0.791 nan 8.190 nan 0.000 0.431 35 D N 4.572 124.896 120.400 -0.127 0.000 2.357 35 D HA 0.110 4.750 4.640 -0.000 0.000 0.265 35 D C 1.220 177.564 176.300 0.074 0.000 1.334 35 D CA 0.213 54.250 54.000 0.062 0.000 0.984 35 D CB 0.826 41.630 40.800 0.005 0.000 1.077 35 D HN 0.505 nan 8.370 nan 0.000 0.514 36 L N 2.526 123.822 121.223 0.120 0.000 2.127 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 36 L C 1.689 178.596 176.870 0.062 0.000 1.089 36 L CA 0.842 55.735 54.840 0.088 0.000 0.757 36 L CB -0.141 41.984 42.059 0.110 0.000 0.899 36 L HN 0.310 nan 8.230 nan 0.000 0.434 37 D N 0.325 120.764 120.400 0.064 0.000 2.137 37 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 37 D C 2.068 178.388 176.300 0.033 0.000 0.970 37 D CA 1.140 55.169 54.000 0.048 0.000 0.837 37 D CB 0.087 40.917 40.800 0.050 0.000 0.981 37 D HN 0.325 nan 8.370 nan 0.000 0.475 38 K N 0.486 120.905 120.400 0.031 0.000 2.400 38 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 38 K C 0.141 176.740 176.600 -0.001 0.000 1.033 38 K CA 0.040 56.336 56.287 0.015 0.000 1.021 38 K CB 0.414 32.923 32.500 0.016 0.000 0.808 38 K HN -0.032 nan 8.250 nan 0.000 0.505 39 K N 1.495 121.895 120.400 -0.001 0.000 3.125 39 K HA -0.155 4.165 4.320 -0.000 0.000 0.268 39 K C -1.042 175.530 176.600 -0.046 0.000 1.078 39 K CA 0.720 56.995 56.287 -0.020 0.000 0.775 39 K CB -0.992 31.495 32.500 -0.022 0.000 1.253 39 K HN 0.049 nan 8.250 nan 0.000 0.486 40 K N 0.309 120.674 120.400 -0.058 0.000 2.378 40 K HA 0.241 4.561 4.320 -0.000 0.000 0.252 40 K C -0.101 176.409 176.600 -0.151 0.000 0.931 40 K CA -0.708 55.529 56.287 -0.083 0.000 0.794 40 K CB 1.814 34.280 32.500 -0.055 0.000 1.181 40 K HN -0.110 nan 8.250 nan 0.000 0.425 41 T N 2.052 116.507 114.554 -0.166 0.000 2.961 41 T HA 0.093 4.443 4.350 -0.000 0.000 0.270 41 T C 0.259 174.767 174.700 -0.319 0.000 0.926 41 T CA -0.180 61.725 62.100 -0.324 0.000 1.112 41 T CB -0.473 68.180 68.868 -0.358 0.000 0.926 41 T HN 0.150 nan 8.240 nan 0.000 0.612 42 V N 5.129 124.791 119.914 -0.420 0.000 2.356 42 V HA 0.171 4.291 4.120 -0.000 0.000 0.258 42 V C 0.218 176.249 176.094 -0.105 0.000 1.065 42 V CA -1.175 60.950 62.300 -0.291 0.000 0.935 42 V CB -0.591 30.842 31.823 -0.650 0.000 1.061 42 V HN 0.748 nan 8.190 nan 0.000 0.484 43 W N 3.731 125.055 121.300 0.039 0.000 2.126 43 W HA 0.378 5.038 4.660 -0.000 0.000 0.346 43 W C 1.573 178.217 176.519 0.209 0.000 1.279 43 W CA -0.389 57.062 57.345 0.176 0.000 1.259 43 W CB 0.322 29.874 29.460 0.153 0.000 1.133 43 W HN 0.409 nan 8.180 nan 0.000 0.592 44 R N 0.957 121.731 120.500 0.457 0.000 2.062 44 R HA 0.173 4.513 4.340 -0.000 0.000 0.226 44 R C 0.015 176.469 176.300 0.257 0.000 1.125 44 R CA 1.293 57.582 56.100 0.315 0.000 0.966 44 R CB -0.410 30.031 30.300 0.236 0.000 0.861 44 R HN 0.498 nan 8.270 nan 0.000 0.433 45 L N 1.178 122.628 121.223 0.379 0.000 2.322 45 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 45 L C -1.787 175.272 176.870 0.315 0.000 1.014 45 L CA -2.504 52.542 54.840 0.344 0.000 0.815 45 L CB 2.192 44.565 42.059 0.524 0.000 1.247 45 L HN 0.066 nan 8.230 nan 0.000 0.421 46 P HA -0.209 nan 4.420 nan 0.000 0.213 46 P C 0.952 178.206 177.300 -0.076 0.000 1.176 46 P CA 1.254 64.366 63.100 0.021 0.000 0.919 46 P CB 0.325 32.013 31.700 -0.019 0.000 0.791 47 E N -1.188 118.934 120.200 -0.129 0.000 2.172 47 E HA -0.250 4.100 4.350 -0.000 0.000 0.213 47 E C 1.820 178.197 176.600 -0.371 0.000 1.051 47 E CA 1.702 57.932 56.400 -0.283 0.000 0.860 47 E CB -1.268 28.179 29.700 -0.422 0.000 0.755 47 E HN 0.299 nan 8.360 nan 0.000 0.462 48 F N -0.173 119.622 119.950 -0.258 0.000 2.075 48 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 48 F C 2.367 177.666 175.800 -0.835 0.000 1.113 48 F CA 1.285 59.033 58.000 -0.419 0.000 1.218 48 F CB -0.645 38.201 39.000 -0.256 0.000 0.984 48 F HN 0.120 nan 8.300 nan 0.000 0.472 49 G N -0.805 107.301 108.800 -1.157 0.000 3.295 49 G HA2 0.029 3.989 3.960 -0.000 0.000 0.231 49 G HA3 0.029 3.989 3.960 -0.000 0.000 0.231 49 G C 1.169 175.718 174.900 -0.585 0.000 1.277 49 G CA 0.021 44.231 45.100 -1.483 0.000 1.013 49 G HN 0.187 nan 8.290 nan 0.000 0.509 50 Q N -0.180 119.386 119.800 -0.391 0.000 2.263 50 Q HA 0.147 4.487 4.340 -0.000 0.000 0.196 50 Q C 2.622 178.521 176.000 -0.168 0.000 0.965 50 Q CA 0.311 55.979 55.803 -0.224 0.000 0.851 50 Q CB -0.585 28.042 28.738 -0.185 0.000 0.948 50 Q HN 0.513 nan 8.270 nan 0.000 0.516 51 L N 1.180 122.304 121.223 -0.165 0.000 1.899 51 L HA -0.091 4.249 4.340 -0.000 0.000 0.223 51 L C 1.344 178.169 176.870 -0.076 0.000 1.088 51 L CA 0.794 55.570 54.840 -0.107 0.000 0.788 51 L CB -1.327 40.672 42.059 -0.100 0.000 0.889 51 L HN 0.151 nan 8.230 nan 0.000 0.431 52 I N -1.679 118.858 120.570 -0.056 0.000 2.677 52 I HA 0.619 4.789 4.170 -0.000 0.000 0.305 52 I C -0.529 175.613 176.117 0.040 0.000 0.988 52 I CA -0.425 60.881 61.300 0.011 0.000 1.260 52 I CB 1.083 39.119 38.000 0.060 0.000 1.410 52 I HN 0.019 nan 8.210 nan 0.000 0.523 53 L N 3.510 124.811 121.223 0.131 0.000 2.376 53 L HA 0.651 4.991 4.340 -0.000 0.000 0.258 53 L C -1.522 175.538 176.870 0.316 0.000 1.013 53 L CA -0.465 54.504 54.840 0.215 0.000 0.822 53 L CB 2.039 44.151 42.059 0.089 0.000 1.388 53 L HN 0.682 nan 8.230 nan 0.000 0.413 54 F N 2.007 122.046 119.950 0.150 0.000 2.507 54 F HA 0.520 5.047 4.527 0.000 0.000 0.325 54 F C -0.317 175.409 175.800 -0.124 0.000 1.116 54 F CA -0.446 57.524 58.000 -0.049 0.000 0.930 54 F CB 1.474 40.294 39.000 -0.300 0.000 1.146 54 F HN 0.387 nan 8.300 nan 0.000 0.447 55 E N 7.452 127.068 120.200 -0.973 0.000 2.105 55 E HA 0.173 4.523 4.350 -0.000 0.000 0.285 55 E C -1.943 174.100 176.600 -0.929 0.000 1.055 55 E CA -1.640 54.319 56.400 -0.734 0.000 0.843 55 E CB 1.271 30.688 29.700 -0.472 0.000 1.067 55 E HN 0.466 nan 8.360 nan 0.000 0.398 56 P HA -0.200 nan 4.420 nan 0.000 0.218 56 P C 1.199 178.340 177.300 -0.264 0.000 1.146 56 P CA 1.144 64.070 63.100 -0.289 0.000 0.820 56 P CB 0.418 32.015 31.700 -0.171 0.000 0.778 57 Q N -1.227 118.407 119.800 -0.277 0.000 2.172 57 Q HA -0.019 4.320 4.340 -0.000 0.000 0.200 57 Q C 2.398 178.289 176.000 -0.182 0.000 0.964 57 Q CA 1.602 57.293 55.803 -0.187 0.000 0.855 57 Q CB -1.297 27.351 28.738 -0.149 0.000 0.918 57 Q HN 0.271 nan 8.270 nan 0.000 0.444 58 G N 0.199 108.843 108.800 -0.260 0.000 2.507 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 58 G C 1.277 176.140 174.900 -0.062 0.000 1.119 58 G CA 1.245 46.286 45.100 -0.099 0.000 0.751 58 G HN 0.498 nan 8.290 nan 0.000 0.574 59 G N -0.451 108.177 108.800 -0.286 0.000 2.781 59 G HA2 0.203 4.163 3.960 -0.000 0.000 0.208 59 G HA3 0.203 4.163 3.960 -0.000 0.000 0.208 59 G C 1.536 176.240 174.900 -0.326 0.000 1.099 59 G CA -0.065 44.571 45.100 -0.773 0.000 0.776 59 G HN 0.348 nan 8.290 nan 0.000 0.532 60 L N 0.365 121.481 121.223 -0.179 0.000 2.353 60 L HA -0.029 4.311 4.340 -0.000 0.000 0.220 60 L C 2.907 179.760 176.870 -0.028 0.000 1.133 60 L CA 0.938 55.741 54.840 -0.062 0.000 0.798 60 L CB 0.012 42.038 42.059 -0.055 0.000 0.922 60 L HN 0.257 nan 8.230 nan 0.000 0.445 61 Q N -0.955 118.819 119.800 -0.043 0.000 2.134 61 Q HA -0.093 4.247 4.340 -0.000 0.000 0.195 61 Q C 1.882 177.898 176.000 0.027 0.000 0.958 61 Q CA 0.947 56.744 55.803 -0.010 0.000 0.840 61 Q CB 0.006 28.736 28.738 -0.014 0.000 0.918 61 Q HN 0.416 nan 8.270 nan 0.000 0.467 62 N N 1.007 119.742 118.700 0.060 0.000 2.061 62 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 62 N C 1.581 177.175 175.510 0.140 0.000 1.030 62 N CA 1.152 54.288 53.050 0.144 0.000 0.856 62 N CB -0.161 38.509 38.487 0.304 0.000 1.023 62 N HN 0.159 nan 8.380 nan 0.000 0.424 63 I N 0.508 121.165 120.570 0.146 0.000 2.423 63 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 63 I C 2.009 178.165 176.117 0.065 0.000 1.151 63 I CA 0.842 62.246 61.300 0.173 0.000 1.421 63 I CB -1.399 36.720 38.000 0.199 0.000 1.079 63 I HN 0.105 nan 8.210 nan 0.000 0.431 64 A N 0.596 123.433 122.820 0.027 0.000 1.930 64 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 64 A C 2.562 180.121 177.584 -0.042 0.000 1.176 64 A CA 1.284 53.307 52.037 -0.023 0.000 0.632 64 A CB -0.528 18.464 19.000 -0.013 0.000 0.819 64 A HN 0.367 nan 8.150 nan 0.000 0.445 65 A N -0.388 122.427 122.820 -0.009 0.000 1.969 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 65 A C 1.852 179.451 177.584 0.025 0.000 1.169 65 A CA 1.504 53.544 52.037 0.005 0.000 0.635 65 A CB -0.311 18.702 19.000 0.021 0.000 0.810 65 A HN 0.429 nan 8.150 nan 0.000 0.445 66 E N -0.559 119.636 120.200 -0.008 0.000 2.435 66 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 66 E C 1.745 178.185 176.600 -0.266 0.000 1.029 66 E CA 0.695 57.075 56.400 -0.033 0.000 0.865 66 E CB 0.013 29.762 29.700 0.082 0.000 0.833 66 E HN 0.740 nan 8.360 nan 0.000 0.510 67 K N -0.093 120.022 120.400 -0.474 0.000 2.243 67 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 67 K C 1.987 178.405 176.600 -0.305 0.000 1.051 67 K CA 0.713 56.511 56.287 -0.815 0.000 0.970 67 K CB 0.074 32.100 32.500 -0.790 0.000 0.755 67 K HN 0.059 nan 8.250 nan 0.000 0.465 68 H N 0.386 119.321 119.070 -0.225 0.000 2.317 68 H HA 0.062 4.618 4.556 -0.000 0.000 0.304 68 H C 1.757 177.029 175.328 -0.094 0.000 1.067 68 H CA 1.873 57.846 56.048 -0.124 0.000 1.352 68 H CB 0.054 29.767 29.762 -0.083 0.000 1.398 68 H HN 0.167 nan 8.280 nan 0.000 0.510 69 N N 0.514 119.223 118.700 0.016 0.000 2.104 69 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 69 N C 2.001 177.458 175.510 -0.088 0.000 1.024 69 N CA 1.142 54.177 53.050 -0.024 0.000 0.853 69 N CB -0.532 37.980 38.487 0.043 0.000 1.008 69 N HN 0.353 nan 8.380 nan 0.000 0.424 70 L N 0.848 122.020 121.223 -0.085 0.000 1.971 70 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 70 L C 2.126 178.921 176.870 -0.125 0.000 1.072 70 L CA 2.265 57.064 54.840 -0.068 0.000 0.758 70 L CB -1.265 40.782 42.059 -0.019 0.000 0.889 70 L HN 0.209 nan 8.230 nan 0.000 0.433 71 G N -0.380 108.321 108.800 -0.166 0.000 2.503 71 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 71 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 71 G C 1.609 176.390 174.900 -0.198 0.000 1.131 71 G CA 1.417 46.405 45.100 -0.187 0.000 0.756 71 G HN 0.531 nan 8.290 nan 0.000 0.572 72 I N 0.135 120.576 120.570 -0.216 0.000 2.142 72 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 72 I C 2.647 178.698 176.117 -0.111 0.000 1.078 72 I CA 0.657 61.858 61.300 -0.165 0.000 1.343 72 I CB -0.233 37.671 38.000 -0.161 0.000 1.046 72 I HN 0.078 nan 8.210 nan 0.000 0.405 73 L N 0.147 121.311 121.223 -0.100 0.000 2.056 73 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 73 L C 2.668 179.472 176.870 -0.109 0.000 1.078 73 L CA 1.862 56.658 54.840 -0.073 0.000 0.749 73 L CB -1.601 40.430 42.059 -0.048 0.000 0.901 73 L HN 0.298 nan 8.230 nan 0.000 0.433 74 T N -0.191 114.256 114.554 -0.179 0.000 2.653 74 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 74 T C 1.997 176.440 174.700 -0.429 0.000 1.035 74 T CA 1.867 63.767 62.100 -0.333 0.000 1.154 74 T CB -0.065 68.536 68.868 -0.446 0.000 0.862 74 T HN 0.256 nan 8.240 nan 0.000 0.441 75 K N 0.486 120.717 120.400 -0.282 0.000 2.044 75 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 75 K C 2.517 179.161 176.600 0.073 0.000 1.049 75 K CA 0.745 57.017 56.287 -0.024 0.000 0.945 75 K CB -0.103 32.429 32.500 0.054 0.000 0.724 75 K HN 0.126 nan 8.250 nan 0.000 0.440 76 R N 0.882 121.386 120.500 0.007 0.000 2.241 76 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 76 R C 0.829 177.150 176.300 0.035 0.000 1.101 76 R CA 1.602 57.716 56.100 0.023 0.000 0.995 76 R CB -0.057 30.243 30.300 -0.000 0.000 0.870 76 R HN 0.141 nan 8.270 nan 0.000 0.463 77 S N 0.002 115.722 115.700 0.033 0.000 2.506 77 S HA 0.160 4.630 4.470 -0.000 0.000 0.245 77 S C -0.166 174.494 174.600 0.100 0.000 1.088 77 S CA -0.562 57.666 58.200 0.046 0.000 1.099 77 S CB -0.223 62.988 63.200 0.020 0.000 0.805 77 S HN 0.439 nan 8.310 nan 0.000 0.461 78 N N 0.945 119.738 118.700 0.155 0.000 2.678 78 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 78 N C -0.773 174.966 175.510 0.381 0.000 1.136 78 N CA 1.169 54.347 53.050 0.212 0.000 0.757 78 N CB -1.473 37.077 38.487 0.105 0.000 1.135 78 N HN 0.646 nan 8.380 nan 0.000 0.565 79 F N -1.269 118.680 119.950 -0.002 0.000 2.814 79 F HA -0.185 4.342 4.527 -0.000 0.000 0.375 79 F C 0.326 176.127 175.800 0.002 0.000 1.041 79 F CA 0.459 58.458 58.000 -0.002 0.000 1.237 79 F CB -2.424 36.572 39.000 -0.007 0.000 1.569 79 F HN -0.139 nan 8.300 nan 0.000 0.745 80 T N 2.236 116.851 114.554 0.100 0.000 2.723 80 T HA 0.474 4.823 4.350 -0.000 0.000 0.297 80 T C -1.366 173.364 174.700 0.050 0.000 0.925 80 T CA -0.869 61.275 62.100 0.073 0.000 1.030 80 T CB 0.828 69.729 68.868 0.056 0.000 0.905 80 T HN -0.040 nan 8.240 nan 0.000 0.502 81 P HA 0.470 nan 4.420 nan 0.000 0.273 81 P C -0.701 176.641 177.300 0.069 0.000 1.250 81 P CA -0.663 62.461 63.100 0.039 0.000 0.793 81 P CB 0.456 32.171 31.700 0.025 0.000 1.011 82 A N 0.357 123.227 122.820 0.084 0.000 2.286 82 A HA 0.496 4.816 4.320 -0.000 0.000 0.286 82 A C -0.077 177.621 177.584 0.191 0.000 1.097 82 A CA -0.190 51.962 52.037 0.192 0.000 0.821 82 A CB -0.061 19.061 19.000 0.203 0.000 1.076 82 A HN 0.487 nan 8.150 nan 0.000 0.490 83 T N 3.229 117.946 114.554 0.271 0.000 2.753 83 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 83 T C -0.024 174.855 174.700 0.298 0.000 0.981 83 T CA -0.459 61.767 62.100 0.210 0.000 0.956 83 T CB -0.183 68.768 68.868 0.137 0.000 0.936 83 T HN 0.629 nan 8.240 nan 0.000 0.463 84 N N 4.343 123.198 118.700 0.257 0.000 2.447 84 N HA 0.043 4.783 4.740 -0.000 0.000 0.263 84 N C 0.053 175.730 175.510 0.278 0.000 1.226 84 N CA 0.377 53.626 53.050 0.332 0.000 0.906 84 N CB 1.065 39.734 38.487 0.303 0.000 1.060 84 N HN 0.627 nan 8.380 nan 0.000 0.468 85 E N 0.484 120.858 120.200 0.290 0.000 2.207 85 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 85 E C -0.651 175.991 176.600 0.071 0.000 0.927 85 E CA -0.953 55.535 56.400 0.148 0.000 0.799 85 E CB 2.046 31.803 29.700 0.095 0.000 1.172 85 E HN 0.567 nan 8.360 nan 0.000 0.404 86 A N 3.526 126.368 122.820 0.036 0.000 2.328 86 A HA 0.468 4.788 4.320 -0.000 0.000 0.284 86 A C -2.334 175.209 177.584 -0.070 0.000 1.160 86 A CA -1.332 50.700 52.037 -0.008 0.000 0.818 86 A CB 0.100 19.113 19.000 0.022 0.000 1.087 86 A HN 0.243 nan 8.150 nan 0.000 0.504 87 P HA 0.412 nan 4.420 nan 0.000 0.279 87 P C -1.078 176.162 177.300 -0.100 0.000 1.239 87 P CA -0.199 62.812 63.100 -0.147 0.000 0.789 87 P CB 0.762 32.338 31.700 -0.206 0.000 0.933 88 Q N 1.204 120.944 119.800 -0.099 0.000 2.357 88 Q HA 0.636 4.976 4.340 -0.000 0.000 0.266 88 Q C -0.600 175.361 176.000 -0.065 0.000 1.021 88 Q CA -0.453 55.317 55.803 -0.056 0.000 0.784 88 Q CB 1.593 30.321 28.738 -0.016 0.000 1.243 88 Q HN 0.465 nan 8.270 nan 0.000 0.465 89 A N 2.118 124.907 122.820 -0.051 0.000 2.316 89 A HA 0.730 5.050 4.320 -0.000 0.000 0.284 89 A C -0.315 177.307 177.584 0.063 0.000 1.115 89 A CA -0.236 51.775 52.037 -0.044 0.000 0.812 89 A CB 0.770 19.718 19.000 -0.087 0.000 1.064 89 A HN 0.579 nan 8.150 nan 0.000 0.489 90 T N 2.102 116.745 114.554 0.148 0.000 3.176 90 T HA 0.387 4.737 4.350 -0.000 0.000 0.337 90 T C -0.515 174.386 174.700 0.335 0.000 0.957 90 T CA -0.324 61.915 62.100 0.232 0.000 1.092 90 T CB 0.493 69.520 68.868 0.265 0.000 1.018 90 T HN 0.495 nan 8.240 nan 0.000 0.473 91 V N 4.667 124.719 119.914 0.230 0.000 2.732 91 V HA 0.831 4.951 4.120 -0.000 0.000 0.297 91 V C -0.157 176.090 176.094 0.255 0.000 1.060 91 V CA -0.462 61.919 62.300 0.136 0.000 1.038 91 V CB 0.210 32.047 31.823 0.023 0.000 1.003 91 V HN 0.864 nan 8.190 nan 0.000 0.481 92 F N 2.211 121.990 119.950 -0.284 0.000 2.746 92 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 92 F C -3.415 172.185 175.800 -0.333 0.000 1.135 92 F CA -2.426 55.417 58.000 -0.261 0.000 0.954 92 F CB 1.111 40.082 39.000 -0.049 0.000 1.276 92 F HN 0.277 nan 8.300 nan 0.000 0.440 93 P HA 0.248 nan 4.420 nan 0.000 0.274 93 P C -0.217 177.046 177.300 -0.061 0.000 1.231 93 P CA -0.437 62.568 63.100 -0.158 0.000 0.790 93 P CB 1.508 33.271 31.700 0.105 0.000 0.951 94 K N 0.763 121.120 120.400 -0.071 0.000 2.314 94 K HA 0.073 4.393 4.320 -0.000 0.000 0.198 94 K C 0.072 176.710 176.600 0.063 0.000 1.045 94 K CA 0.591 56.875 56.287 -0.006 0.000 0.988 94 K CB 0.210 32.704 32.500 -0.010 0.000 0.783 94 K HN 0.612 nan 8.250 nan 0.000 0.484 95 S N -0.233 115.506 115.700 0.066 0.000 2.607 95 S HA 0.422 4.891 4.470 -0.000 0.000 0.273 95 S C -3.010 171.638 174.600 0.080 0.000 1.148 95 S CA -1.640 56.601 58.200 0.068 0.000 0.833 95 S CB 1.424 64.650 63.200 0.043 0.000 1.130 95 S HN -0.122 nan 8.310 nan 0.000 0.470 96 P HA 0.042 nan 4.420 nan 0.000 0.252 96 P C -0.600 176.745 177.300 0.074 0.000 1.147 96 P CA 0.133 63.278 63.100 0.075 0.000 0.779 96 P CB -0.086 31.645 31.700 0.051 0.000 0.733 97 V N 6.382 126.363 119.914 0.113 0.000 2.421 97 V HA 0.034 4.153 4.120 -0.000 0.000 0.271 97 V C 0.657 176.789 176.094 0.064 0.000 1.031 97 V CA 0.509 62.876 62.300 0.112 0.000 1.032 97 V CB -0.431 31.527 31.823 0.226 0.000 1.009 97 V HN 0.330 nan 8.190 nan 0.000 0.477 98 L N 5.794 127.028 121.223 0.018 0.000 2.362 98 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 98 L C -0.208 176.649 176.870 -0.021 0.000 0.998 98 L CA -0.822 54.020 54.840 0.004 0.000 0.820 98 L CB 2.028 44.086 42.059 -0.003 0.000 1.270 98 L HN 0.404 nan 8.230 nan 0.000 0.415 99 L N 2.909 124.126 121.223 -0.010 0.000 2.525 99 L HA 0.124 4.464 4.340 -0.000 0.000 0.278 99 L C 1.217 178.064 176.870 -0.037 0.000 1.218 99 L CA 1.106 55.935 54.840 -0.019 0.000 0.878 99 L CB 0.463 42.521 42.059 -0.001 0.000 1.127 99 L HN 0.936 nan 8.230 nan 0.000 0.492 100 G N 2.656 111.423 108.800 -0.056 0.000 2.323 100 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 100 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 100 G C -0.032 174.827 174.900 -0.068 0.000 1.040 100 G CA -0.221 44.844 45.100 -0.058 0.000 0.942 100 G HN 0.515 nan 8.290 nan 0.000 0.506 101 Q N -0.672 119.067 119.800 -0.103 0.000 2.275 101 Q HA 0.292 4.632 4.340 -0.000 0.000 0.266 101 Q C -2.688 173.227 176.000 -0.143 0.000 1.002 101 Q CA -1.801 53.946 55.803 -0.094 0.000 0.761 101 Q CB 2.764 31.463 28.738 -0.065 0.000 1.255 101 Q HN 0.132 nan 8.270 nan 0.000 0.446 102 P HA -0.034 nan 4.420 nan 0.000 0.256 102 P C -0.328 176.901 177.300 -0.118 0.000 1.173 102 P CA 0.647 63.674 63.100 -0.122 0.000 0.768 102 P CB 0.497 32.157 31.700 -0.067 0.000 0.758 103 N N 1.823 120.422 118.700 -0.169 0.000 3.201 103 N HA 0.561 5.301 4.740 -0.000 0.000 0.344 103 N C -1.140 174.436 175.510 0.110 0.000 1.465 103 N CA -0.516 52.501 53.050 -0.055 0.000 0.731 103 N CB 1.473 39.903 38.487 -0.096 0.000 1.677 103 N HN 0.072 nan 8.380 nan 0.000 0.631 104 T N 0.781 115.426 114.554 0.153 0.000 2.916 104 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 104 T C -0.925 173.653 174.700 -0.204 0.000 1.031 104 T CA -0.509 61.604 62.100 0.022 0.000 0.993 104 T CB 0.983 69.845 68.868 -0.010 0.000 1.045 104 T HN 0.236 nan 8.240 nan 0.000 0.454 105 L N 4.170 125.033 121.223 -0.601 0.000 2.277 105 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 105 L C -0.555 175.929 176.870 -0.643 0.000 1.028 105 L CA -0.717 53.567 54.840 -0.927 0.000 0.835 105 L CB 0.528 41.609 42.059 -1.630 0.000 1.215 105 L HN 0.602 nan 8.230 nan 0.000 0.425 106 I N 3.009 123.209 120.570 -0.617 0.000 2.532 106 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 106 I C 0.100 176.038 176.117 -0.300 0.000 1.014 106 I CA -0.300 60.648 61.300 -0.586 0.000 1.340 106 I CB 1.584 38.968 38.000 -1.026 0.000 1.422 106 I HN 0.553 nan 8.210 nan 0.000 0.528 107 c N 7.458 125.999 118.600 -0.100 0.000 2.437 107 c HA 0.419 4.989 4.570 -0.000 0.000 0.307 107 c C -0.377 173.669 174.090 -0.075 0.000 1.093 107 c CA -0.825 55.423 56.329 -0.136 0.000 1.463 107 c CB -0.756 41.437 42.510 -0.528 0.000 1.926 107 c HN 0.650 nan 8.230 nan 0.000 0.420 108 F N 6.261 126.189 119.950 -0.036 0.000 2.424 108 F HA 0.660 5.187 4.527 -0.000 0.000 0.356 108 F C -0.398 175.396 175.800 -0.010 0.000 1.110 108 F CA -0.074 57.938 58.000 0.020 0.000 1.161 108 F CB 0.941 40.047 39.000 0.176 0.000 1.115 108 F HN 0.375 nan 8.300 nan 0.000 0.507 109 V N 6.449 125.904 119.914 -0.764 0.000 2.495 109 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 109 V C -0.601 175.030 176.094 -0.771 0.000 1.031 109 V CA -0.601 61.334 62.300 -0.609 0.000 0.871 109 V CB 1.629 33.241 31.823 -0.351 0.000 0.988 109 V HN 0.773 nan 8.190 nan 0.000 0.432 110 D N 2.681 122.778 120.400 -0.505 0.000 2.531 110 D HA 0.338 4.978 4.640 -0.000 0.000 0.244 110 D C -0.220 176.006 176.300 -0.123 0.000 1.090 110 D CA -0.672 53.153 54.000 -0.291 0.000 0.989 110 D CB 1.790 42.488 40.800 -0.169 0.000 1.433 110 D HN 0.544 nan 8.370 nan 0.000 0.492 111 N N 0.389 119.060 118.700 -0.049 0.000 2.608 111 N HA -0.172 4.568 4.740 -0.000 0.000 0.273 111 N C -1.186 174.297 175.510 -0.045 0.000 1.133 111 N CA 0.565 53.593 53.050 -0.038 0.000 0.726 111 N CB -1.130 37.330 38.487 -0.046 0.000 0.890 111 N HN 0.312 nan 8.380 nan 0.000 0.548 112 I N 0.819 121.404 120.570 0.026 0.000 2.562 112 I HA 0.708 4.878 4.170 -0.000 0.000 0.301 112 I C -0.252 176.014 176.117 0.249 0.000 1.003 112 I CA -0.924 60.385 61.300 0.014 0.000 1.127 112 I CB 1.394 39.452 38.000 0.097 0.000 1.304 112 I HN 0.238 nan 8.210 nan 0.000 0.446 113 F N 6.052 126.015 119.950 0.021 0.000 2.638 113 F HA 0.149 4.676 4.527 -0.000 0.000 0.292 113 F C -2.861 173.111 175.800 0.288 0.000 0.907 113 F CA -0.704 57.387 58.000 0.152 0.000 1.072 113 F CB 0.775 39.817 39.000 0.069 0.000 1.369 113 F HN 0.190 nan 8.300 nan 0.000 0.675 114 P HA 0.183 nan 4.420 nan 0.000 0.268 114 P C -2.575 174.642 177.300 -0.138 0.000 1.208 114 P CA -0.949 61.930 63.100 -0.368 0.000 0.777 114 P CB 0.212 31.895 31.700 -0.028 0.000 0.875 115 P HA 0.056 nan 4.420 nan 0.000 0.235 115 P C -0.930 175.863 177.300 -0.845 0.000 1.720 115 P CA 0.743 63.359 63.100 -0.806 0.000 1.003 115 P CB -0.252 30.703 31.700 -1.242 0.000 1.968 116 V N 3.207 122.894 119.914 -0.378 0.000 2.498 116 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 116 V C -0.371 175.566 176.094 -0.261 0.000 1.015 116 V CA -0.504 61.599 62.300 -0.329 0.000 0.867 116 V CB 1.859 33.346 31.823 -0.559 0.000 1.025 116 V HN 0.082 nan 8.190 nan 0.000 0.441 117 I N 3.305 123.881 120.570 0.011 0.000 2.689 117 I HA 0.568 4.738 4.170 -0.000 0.000 0.299 117 I C -0.282 175.783 176.117 -0.085 0.000 1.059 117 I CA -0.242 61.050 61.300 -0.014 0.000 1.055 117 I CB 2.537 40.572 38.000 0.059 0.000 1.243 117 I HN 0.457 nan 8.210 nan 0.000 0.425 118 N N 7.559 126.187 118.700 -0.119 0.000 2.898 118 N HA 0.405 5.145 4.740 -0.000 0.000 0.245 118 N C -1.026 174.411 175.510 -0.122 0.000 1.185 118 N CA -0.195 52.787 53.050 -0.113 0.000 0.879 118 N CB 0.677 39.102 38.487 -0.102 0.000 1.157 118 N HN 0.453 nan 8.380 nan 0.000 0.503 119 I N 1.823 122.303 120.570 -0.149 0.000 2.416 119 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 119 I C 0.641 176.660 176.117 -0.163 0.000 1.051 119 I CA 0.048 61.231 61.300 -0.196 0.000 1.375 119 I CB 0.942 38.793 38.000 -0.248 0.000 1.407 119 I HN 0.235 nan 8.210 nan 0.000 0.516 120 T N 1.054 115.499 114.554 -0.182 0.000 2.912 120 T HA 0.457 4.807 4.350 -0.000 0.000 0.299 120 T C -0.989 173.634 174.700 -0.129 0.000 1.052 120 T CA -0.857 61.194 62.100 -0.083 0.000 0.996 120 T CB 1.090 69.945 68.868 -0.022 0.000 1.070 120 T HN 0.369 nan 8.240 nan 0.000 0.465 121 W N 1.138 122.428 121.300 -0.017 0.000 2.253 121 W HA 0.746 5.406 4.660 -0.000 0.000 0.348 121 W C -0.491 176.051 176.519 0.038 0.000 1.229 121 W CA -0.765 56.583 57.345 0.005 0.000 1.335 121 W CB 1.084 30.543 29.460 -0.002 0.000 1.165 121 W HN 0.642 nan 8.180 nan 0.000 0.631 122 L N 1.984 123.429 121.223 0.370 0.000 2.562 122 L HA 0.359 4.698 4.340 -0.000 0.000 0.266 122 L C -0.795 176.217 176.870 0.236 0.000 0.949 122 L CA -0.703 54.274 54.840 0.228 0.000 0.879 122 L CB 1.560 43.700 42.059 0.134 0.000 1.278 122 L HN 0.428 nan 8.230 nan 0.000 0.404 123 R N 4.304 124.884 120.500 0.133 0.000 2.343 123 R HA 0.485 4.825 4.340 -0.000 0.000 0.320 123 R C -0.418 175.852 176.300 -0.050 0.000 0.956 123 R CA -0.297 55.773 56.100 -0.050 0.000 0.836 123 R CB 0.720 30.933 30.300 -0.145 0.000 1.151 123 R HN 0.740 nan 8.270 nan 0.000 0.450 124 N N 2.908 121.567 118.700 -0.068 0.000 2.738 124 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 124 N C -0.672 174.840 175.510 0.004 0.000 1.047 124 N CA 1.409 54.441 53.050 -0.030 0.000 0.707 124 N CB -1.114 37.347 38.487 -0.042 0.000 0.937 124 N HN 0.849 nan 8.380 nan 0.000 0.545 125 S N -2.637 113.078 115.700 0.024 0.000 3.146 125 S HA -0.288 4.182 4.470 -0.000 0.000 0.285 125 S C 0.334 174.953 174.600 0.031 0.000 1.293 125 S CA 2.075 60.293 58.200 0.029 0.000 1.137 125 S CB -0.697 62.514 63.200 0.018 0.000 1.357 125 S HN 0.913 nan 8.310 nan 0.000 0.678 126 K N 0.770 121.190 120.400 0.033 0.000 2.371 126 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 126 K C 0.112 176.747 176.600 0.058 0.000 0.934 126 K CA -0.300 56.010 56.287 0.038 0.000 0.798 126 K CB 1.875 34.392 32.500 0.029 0.000 1.204 126 K HN 0.090 nan 8.250 nan 0.000 0.427 127 S N 1.151 116.889 115.700 0.063 0.000 2.587 127 S HA 0.329 4.799 4.470 -0.000 0.000 0.260 127 S C 0.240 174.899 174.600 0.098 0.000 1.353 127 S CA -0.626 57.627 58.200 0.087 0.000 0.995 127 S CB 0.665 63.908 63.200 0.071 0.000 0.912 127 S HN 0.440 nan 8.310 nan 0.000 0.568 128 V N 0.618 120.610 119.914 0.129 0.000 2.962 128 V HA 0.677 4.797 4.120 -0.000 0.000 0.313 128 V C 0.658 176.815 176.094 0.105 0.000 1.099 128 V CA -0.230 62.140 62.300 0.116 0.000 0.971 128 V CB 2.029 33.936 31.823 0.139 0.000 1.028 128 V HN 1.195 nan 8.190 nan 0.000 0.430 129 T N -3.187 111.409 114.554 0.071 0.000 3.092 129 T HA 0.206 4.556 4.350 -0.000 0.000 0.273 129 T C -0.093 174.632 174.700 0.042 0.000 0.898 129 T CA -0.173 61.964 62.100 0.061 0.000 0.868 129 T CB 0.258 69.157 68.868 0.051 0.000 1.228 129 T HN 0.571 nan 8.240 nan 0.000 0.555 130 D N 1.588 122.006 120.400 0.031 0.000 2.198 130 D HA 0.506 5.146 4.640 -0.000 0.000 0.245 130 D C 1.106 177.404 176.300 -0.004 0.000 1.079 130 D CA 0.383 54.395 54.000 0.020 0.000 0.854 130 D CB 1.429 42.242 40.800 0.023 0.000 1.148 130 D HN 0.455 nan 8.370 nan 0.000 0.456 131 G N 1.378 110.178 108.800 -0.000 0.000 2.157 131 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 131 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 131 G C 0.209 175.096 174.900 -0.022 0.000 0.979 131 G CA -0.263 44.826 45.100 -0.019 0.000 0.650 131 G HN 0.477 nan 8.290 nan 0.000 0.529 132 V N 1.764 121.682 119.914 0.007 0.000 2.339 132 V HA 0.524 4.644 4.120 -0.000 0.000 0.261 132 V C 0.299 176.473 176.094 0.134 0.000 1.058 132 V CA -0.763 61.562 62.300 0.042 0.000 0.897 132 V CB 0.426 32.292 31.823 0.072 0.000 1.052 132 V HN 0.366 nan 8.190 nan 0.000 0.480 133 Y N 4.206 124.540 120.300 0.057 0.000 2.392 133 Y HA 0.664 5.214 4.550 -0.000 0.000 0.323 133 Y C 0.184 176.178 175.900 0.156 0.000 1.291 133 Y CA -0.974 57.163 58.100 0.061 0.000 1.345 133 Y CB 1.354 39.792 38.460 -0.037 0.000 1.320 133 Y HN 0.677 nan 8.280 nan 0.000 0.518 134 E N 1.845 121.407 120.200 -1.064 0.000 2.406 134 E HA 0.234 4.584 4.350 -0.000 0.000 0.297 134 E C -1.623 174.473 176.600 -0.840 0.000 0.917 134 E CA -0.677 55.357 56.400 -0.610 0.000 0.795 134 E CB 0.906 30.395 29.700 -0.353 0.000 1.285 134 E HN 0.754 nan 8.360 nan 0.000 0.400 135 T N 1.236 115.563 114.554 -0.380 0.000 2.899 135 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 135 T C 0.746 175.208 174.700 -0.397 0.000 1.033 135 T CA -0.231 61.731 62.100 -0.230 0.000 1.084 135 T CB 1.200 70.104 68.868 0.061 0.000 0.979 135 T HN 0.451 nan 8.240 nan 0.000 0.532 136 S N 0.889 116.355 115.700 -0.390 0.000 2.606 136 S HA 0.306 4.776 4.470 -0.000 0.000 0.257 136 S C -0.189 174.136 174.600 -0.460 0.000 1.327 136 S CA -0.881 57.024 58.200 -0.491 0.000 0.984 136 S CB -0.457 62.496 63.200 -0.411 0.000 0.941 136 S HN 0.546 nan 8.310 nan 0.000 0.576 137 F N 1.037 120.791 119.950 -0.327 0.000 2.519 137 F HA 0.305 4.832 4.527 -0.000 0.000 0.375 137 F C 0.133 175.764 175.800 -0.281 0.000 1.084 137 F CA -0.485 57.300 58.000 -0.359 0.000 1.147 137 F CB -0.564 38.058 39.000 -0.629 0.000 1.088 137 F HN 0.261 nan 8.300 nan 0.000 0.555 138 L N 4.380 125.506 121.223 -0.162 0.000 2.399 138 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 138 L C 0.047 176.971 176.870 0.089 0.000 1.114 138 L CA -0.813 53.914 54.840 -0.188 0.000 0.804 138 L CB 0.674 42.451 42.059 -0.469 0.000 1.146 138 L HN 0.414 nan 8.230 nan 0.000 0.451 139 V N -1.218 118.774 119.914 0.131 0.000 2.743 139 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 139 V C -0.166 176.004 176.094 0.128 0.000 1.057 139 V CA -0.771 61.667 62.300 0.229 0.000 1.006 139 V CB 1.281 33.203 31.823 0.166 0.000 1.024 139 V HN 0.723 nan 8.190 nan 0.000 0.473 140 N N 1.423 120.144 118.700 0.034 0.000 2.432 140 N HA 0.435 5.175 4.740 -0.000 0.000 0.292 140 N C 0.662 176.135 175.510 -0.062 0.000 1.193 140 N CA -0.780 52.263 53.050 -0.013 0.000 0.878 140 N CB 1.999 40.453 38.487 -0.055 0.000 1.252 140 N HN 0.732 nan 8.380 nan 0.000 0.520 141 R N 0.295 120.739 120.500 -0.093 0.000 2.235 141 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 141 R C -0.193 175.872 176.300 -0.391 0.000 1.059 141 R CA 1.098 57.111 56.100 -0.144 0.000 0.997 141 R CB 0.107 30.346 30.300 -0.102 0.000 0.884 141 R HN 0.580 nan 8.270 nan 0.000 0.462 142 D N -1.454 118.730 120.400 -0.361 0.000 2.340 142 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 142 D C -0.293 175.740 176.300 -0.444 0.000 1.081 142 D CA -0.121 53.611 54.000 -0.446 0.000 0.842 142 D CB 0.072 40.719 40.800 -0.255 0.000 0.934 142 D HN 0.227 nan 8.370 nan 0.000 0.511 143 H N -0.484 118.455 119.070 -0.217 0.000 3.071 143 H HA -0.144 4.412 4.556 -0.000 0.000 0.243 143 H C 0.460 175.474 175.328 -0.524 0.000 1.221 143 H CA 0.498 56.366 56.048 -0.301 0.000 1.109 143 H CB -2.229 27.395 29.762 -0.231 0.000 1.236 143 H HN 0.455 nan 8.280 nan 0.000 0.332 144 S N -0.869 114.567 115.700 -0.440 0.000 2.721 144 S HA 0.890 5.360 4.470 -0.000 0.000 0.296 144 S C -0.133 174.035 174.600 -0.721 0.000 1.093 144 S CA -0.696 57.202 58.200 -0.504 0.000 0.959 144 S CB 2.505 65.588 63.200 -0.196 0.000 1.301 144 S HN 0.086 nan 8.310 nan 0.000 0.550 145 F N 0.159 120.197 119.950 0.147 0.000 2.643 145 F HA 0.531 5.058 4.527 -0.000 0.000 0.314 145 F C -0.279 175.621 175.800 0.167 0.000 1.096 145 F CA -0.870 57.226 58.000 0.160 0.000 0.953 145 F CB 2.035 41.129 39.000 0.156 0.000 1.345 145 F HN 0.820 nan 8.300 nan 0.000 0.468 146 H N 0.333 119.542 119.070 0.233 0.000 2.782 146 H HA 0.519 5.075 4.556 -0.000 0.000 0.347 146 H C -1.797 173.507 175.328 -0.040 0.000 1.038 146 H CA -0.974 55.066 56.048 -0.013 0.000 1.255 146 H CB 2.058 31.781 29.762 -0.065 0.000 1.623 146 H HN 0.672 nan 8.280 nan 0.000 0.525 147 K N 2.691 122.980 120.400 -0.186 0.000 2.211 147 K HA 0.607 4.927 4.320 -0.000 0.000 0.237 147 K C -1.311 175.171 176.600 -0.197 0.000 1.002 147 K CA -0.856 55.263 56.287 -0.280 0.000 0.885 147 K CB 1.232 33.475 32.500 -0.427 0.000 1.136 147 K HN 0.424 nan 8.250 nan 0.000 0.448 148 L N 0.465 121.603 121.223 -0.140 0.000 2.422 148 L HA 0.366 4.706 4.340 -0.000 0.000 0.264 148 L C -0.792 175.994 176.870 -0.140 0.000 0.984 148 L CA -0.394 54.366 54.840 -0.134 0.000 0.819 148 L CB 2.044 44.034 42.059 -0.116 0.000 1.330 148 L HN 0.428 nan 8.230 nan 0.000 0.410 149 S N 1.136 116.751 115.700 -0.142 0.000 2.596 149 S HA 0.699 5.169 4.470 -0.000 0.000 0.318 149 S C -1.124 173.623 174.600 0.244 0.000 1.097 149 S CA -0.385 57.885 58.200 0.117 0.000 1.080 149 S CB 0.195 63.470 63.200 0.124 0.000 0.991 149 S HN 0.314 nan 8.310 nan 0.000 0.471 150 Y N 3.018 123.434 120.300 0.194 0.000 2.335 150 Y HA 0.708 5.258 4.550 -0.000 0.000 0.323 150 Y C 0.014 175.770 175.900 -0.239 0.000 1.224 150 Y CA -1.235 56.876 58.100 0.019 0.000 1.241 150 Y CB 0.901 39.390 38.460 0.049 0.000 1.235 150 Y HN 0.466 nan 8.280 nan 0.000 0.492 151 L N 2.656 123.619 121.223 -0.433 0.000 2.541 151 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 151 L C -0.583 175.984 176.870 -0.505 0.000 0.966 151 L CA -0.569 53.843 54.840 -0.714 0.000 0.871 151 L CB 1.150 42.217 42.059 -1.654 0.000 1.232 151 L HN 0.700 nan 8.230 nan 0.000 0.408 152 T N 2.352 116.779 114.554 -0.212 0.000 2.919 152 T HA 0.687 5.037 4.350 -0.000 0.000 0.302 152 T C -0.146 174.616 174.700 0.104 0.000 1.031 152 T CA -0.120 61.967 62.100 -0.021 0.000 1.127 152 T CB 0.835 69.694 68.868 -0.015 0.000 0.952 152 T HN 0.655 nan 8.240 nan 0.000 0.540 153 F N -0.477 119.359 119.950 -0.191 0.000 3.052 153 F HA 0.729 5.256 4.527 -0.000 0.000 0.323 153 F C -2.275 173.494 175.800 -0.052 0.000 1.178 153 F CA -2.474 55.454 58.000 -0.120 0.000 0.892 153 F CB 0.578 39.455 39.000 -0.205 0.000 1.416 153 F HN 0.366 nan 8.300 nan 0.000 0.488 154 I N 1.926 122.329 120.570 -0.278 0.000 2.389 154 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 154 I C -2.625 173.253 176.117 -0.399 0.000 0.999 154 I CA -2.336 58.745 61.300 -0.366 0.000 1.129 154 I CB 1.158 39.086 38.000 -0.119 0.000 1.288 154 I HN 0.307 nan 8.210 nan 0.000 0.444 155 P HA -0.004 nan 4.420 nan 0.000 0.254 155 P C -0.210 177.090 177.300 -0.001 0.000 1.186 155 P CA 0.650 63.620 63.100 -0.217 0.000 0.868 155 P CB 0.310 31.916 31.700 -0.158 0.000 0.856 156 S N 2.322 118.105 115.700 0.138 0.000 2.521 156 S HA 0.279 4.749 4.470 -0.000 0.000 0.295 156 S C 0.437 175.126 174.600 0.148 0.000 1.098 156 S CA -0.659 57.615 58.200 0.123 0.000 0.999 156 S CB 0.832 64.104 63.200 0.121 0.000 1.034 156 S HN 0.147 nan 8.310 nan 0.000 0.483 157 D N 2.210 122.660 120.400 0.084 0.000 2.349 157 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 157 D C 0.654 176.985 176.300 0.053 0.000 1.029 157 D CA 0.461 54.498 54.000 0.061 0.000 0.879 157 D CB 0.222 41.040 40.800 0.031 0.000 0.906 157 D HN 0.509 nan 8.370 nan 0.000 0.528 158 D N 0.205 120.639 120.400 0.056 0.000 2.249 158 D HA -0.020 4.619 4.640 -0.000 0.000 0.205 158 D C 0.126 176.444 176.300 0.029 0.000 0.962 158 D CA 0.699 54.721 54.000 0.036 0.000 0.860 158 D CB 0.225 41.042 40.800 0.029 0.000 0.955 158 D HN 0.187 nan 8.370 nan 0.000 0.505 159 D N 0.512 120.936 120.400 0.039 0.000 2.193 159 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 159 D C 0.255 176.534 176.300 -0.035 0.000 1.034 159 D CA -0.336 53.637 54.000 -0.045 0.000 0.902 159 D CB 2.125 42.846 40.800 -0.131 0.000 1.182 159 D HN -0.130 nan 8.370 nan 0.000 0.436 160 I N 2.269 122.784 120.570 -0.092 0.000 2.389 160 I HA 0.211 4.380 4.170 -0.000 0.000 0.288 160 I C -0.638 175.471 176.117 -0.014 0.000 0.999 160 I CA -0.621 60.716 61.300 0.063 0.000 1.129 160 I CB 0.464 38.556 38.000 0.155 0.000 1.288 160 I HN 0.200 nan 8.210 nan 0.000 0.444 161 Y N 4.060 124.539 120.300 0.299 0.000 2.342 161 Y HA 0.412 4.962 4.550 -0.000 0.000 0.334 161 Y C 0.382 176.458 175.900 0.293 0.000 1.067 161 Y CA -0.454 57.828 58.100 0.303 0.000 1.128 161 Y CB 1.274 39.928 38.460 0.325 0.000 1.200 161 Y HN 0.440 nan 8.280 nan 0.000 0.464 162 D N 1.485 122.109 120.400 0.374 0.000 2.619 162 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 162 D C -1.278 175.066 176.300 0.073 0.000 1.087 162 D CA -0.425 53.708 54.000 0.221 0.000 0.851 162 D CB 2.673 43.570 40.800 0.162 0.000 1.474 162 D HN 0.533 nan 8.370 nan 0.000 0.478 163 c N 2.888 121.402 118.600 -0.144 0.000 2.225 163 c HA 0.266 4.836 4.570 -0.000 0.000 0.323 163 c C 0.321 174.224 174.090 -0.311 0.000 1.164 163 c CA -0.730 55.299 56.329 -0.499 0.000 1.565 163 c CB -0.974 41.064 42.510 -0.786 0.000 2.124 163 c HN 0.432 nan 8.230 nan 0.000 0.461 164 K N 4.799 125.054 120.400 -0.242 0.000 2.349 164 K HA 0.491 4.811 4.320 -0.000 0.000 0.288 164 K C -0.913 175.582 176.600 -0.174 0.000 1.058 164 K CA -0.115 56.083 56.287 -0.147 0.000 0.953 164 K CB 0.690 33.143 32.500 -0.079 0.000 0.997 164 K HN 0.632 nan 8.250 nan 0.000 0.477 165 V N 5.069 124.902 119.914 -0.135 0.000 2.407 165 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 165 V C -0.950 175.097 176.094 -0.080 0.000 1.018 165 V CA -0.799 61.423 62.300 -0.130 0.000 0.842 165 V CB 1.535 33.274 31.823 -0.141 0.000 0.996 165 V HN 0.801 nan 8.190 nan 0.000 0.426 166 E N 4.227 124.381 120.200 -0.077 0.000 2.176 166 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 166 E C -0.811 175.753 176.600 -0.059 0.000 0.893 166 E CA -0.568 55.798 56.400 -0.056 0.000 0.761 166 E CB 2.270 31.930 29.700 -0.067 0.000 1.133 166 E HN 0.738 nan 8.360 nan 0.000 0.409 167 H N 1.911 120.875 119.070 -0.176 0.000 2.943 167 H HA 0.203 4.759 4.556 -0.000 0.000 0.323 167 H C -0.286 174.948 175.328 -0.157 0.000 1.296 167 H CA -0.771 55.111 56.048 -0.277 0.000 1.155 167 H CB 1.170 30.830 29.762 -0.170 0.000 1.882 167 H HN 0.608 nan 8.280 nan 0.000 0.553 168 W N 0.407 121.377 121.300 -0.549 0.000 2.640 168 W HA 0.102 4.762 4.660 -0.000 0.000 0.268 168 W C 1.737 178.213 176.519 -0.072 0.000 1.263 168 W CA 0.844 58.017 57.345 -0.287 0.000 1.344 168 W CB -0.632 28.615 29.460 -0.354 0.000 1.093 168 W HN 0.694 nan 8.180 nan 0.000 0.603 169 G N 0.601 109.597 108.800 0.327 0.000 3.210 169 G HA2 0.289 4.249 3.960 -0.000 0.000 0.220 169 G HA3 0.289 4.249 3.960 -0.000 0.000 0.220 169 G C 0.030 175.063 174.900 0.222 0.000 1.200 169 G CA 0.003 45.305 45.100 0.336 0.000 0.834 169 G HN -0.039 nan 8.290 nan 0.000 0.524 170 L N -0.651 120.681 121.223 0.181 0.000 2.409 170 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 170 L C 1.019 177.941 176.870 0.087 0.000 0.980 170 L CA -0.627 54.278 54.840 0.108 0.000 0.826 170 L CB 2.523 44.634 42.059 0.086 0.000 1.268 170 L HN 0.133 nan 8.230 nan 0.000 0.407 171 E N 2.285 122.524 120.200 0.065 0.000 2.208 171 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 171 E C -0.123 176.504 176.600 0.044 0.000 0.988 171 E CA 0.812 57.244 56.400 0.054 0.000 0.828 171 E CB 0.572 30.297 29.700 0.042 0.000 0.763 171 E HN 0.733 nan 8.360 nan 0.000 0.478 172 E N -0.494 119.727 120.200 0.036 0.000 2.372 172 E HA 0.390 4.740 4.350 -0.000 0.000 0.279 172 E C -2.743 173.868 176.600 0.018 0.000 0.946 172 E CA -2.200 54.216 56.400 0.026 0.000 0.769 172 E CB 1.245 30.957 29.700 0.021 0.000 1.230 172 E HN -0.227 nan 8.360 nan 0.000 0.442 173 P HA -0.061 nan 4.420 nan 0.000 0.271 173 P C -0.927 176.368 177.300 -0.007 0.000 1.197 173 P CA -0.177 62.920 63.100 -0.006 0.000 0.777 173 P CB 0.383 32.077 31.700 -0.011 0.000 0.827 174 V N 3.235 123.136 119.914 -0.023 0.000 2.380 174 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 174 V C -0.316 175.758 176.094 -0.033 0.000 1.015 174 V CA -0.491 61.797 62.300 -0.021 0.000 0.834 174 V CB 1.011 32.819 31.823 -0.025 0.000 1.009 174 V HN 0.275 nan 8.190 nan 0.000 0.428 175 L N 5.614 126.831 121.223 -0.010 0.000 2.261 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 175 L C 0.511 177.402 176.870 0.035 0.000 1.059 175 L CA -0.093 54.747 54.840 -0.000 0.000 0.816 175 L CB 0.551 42.626 42.059 0.027 0.000 1.191 175 L HN 0.286 nan 8.230 nan 0.000 0.431 176 K N 2.737 123.148 120.400 0.017 0.000 2.250 176 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 176 K C -0.375 176.317 176.600 0.154 0.000 1.098 176 K CA -0.546 55.784 56.287 0.071 0.000 0.916 176 K CB 0.321 32.839 32.500 0.029 0.000 1.209 176 K HN 0.560 nan 8.250 nan 0.000 0.461 177 H N 1.764 120.903 119.070 0.114 0.000 2.815 177 H HA 0.155 4.711 4.556 -0.000 0.000 0.350 177 H C -1.168 174.332 175.328 0.286 0.000 1.080 177 H CA 0.387 56.535 56.048 0.167 0.000 1.433 177 H CB 0.462 30.285 29.762 0.101 0.000 1.432 177 H HN 0.592 nan 8.280 nan 0.000 0.592 178 W N 4.385 125.402 121.300 -0.471 0.000 3.274 178 W HA 0.467 5.127 4.660 -0.000 0.000 0.327 178 W C -1.614 174.772 176.519 -0.222 0.000 1.172 178 W CA -0.491 56.633 57.345 -0.368 0.000 1.217 178 W CB 1.814 31.246 29.460 -0.047 0.000 1.376 178 W HN 0.748 nan 8.180 nan 0.000 0.507 179 S N 2.772 117.892 115.700 -0.966 0.000 2.550 179 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 179 S C 0.067 174.037 174.600 -1.050 0.000 1.145 179 S CA -0.069 57.725 58.200 -0.676 0.000 0.852 179 S CB 1.767 64.870 63.200 -0.163 0.000 1.119 179 S HN 0.508 nan 8.310 nan 0.000 0.465 180 S N 2.112 117.474 115.700 -0.563 0.000 2.561 180 S HA 0.142 4.612 4.470 -0.000 0.000 0.225 180 S C 1.585 176.077 174.600 -0.180 0.000 0.977 180 S CA 1.163 59.175 58.200 -0.314 0.000 0.926 180 S CB -0.661 62.555 63.200 0.026 0.000 0.769 180 S HN 0.798 nan 8.310 nan 0.000 0.533 181 A N 1.722 124.446 122.820 -0.161 0.000 1.822 181 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 181 A C 0.850 178.377 177.584 -0.094 0.000 1.245 181 A CA 1.287 53.275 52.037 -0.083 0.000 0.608 181 A CB -1.323 17.654 19.000 -0.038 0.000 0.896 181 A HN 0.843 nan 8.150 nan 0.000 0.457 182 D N 0.000 120.340 120.400 -0.101 0.000 6.856 182 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 182 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 182 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683