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 1lqs_1_L DATA FIRST_RESID 8 DATA SEQUENCE TKPQcRXXPE DYATRLQDLR VTFHRVKPTL QXREDDYSVW LDGTVXXXVK DATA SEQUENCE GCWGcSVMDW LLRRYLEIVF PAGDHVYPGL KTELHSMRST LESIYKDMRQ DATA SEQUENCE cPLLGXcXGD KSVISRLSQE AERKSDNGTR KGLSELDTLF SRLEEYLHSR 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.699 174.700 -0.002 0.000 1.109 8 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 8 T CB 0.000 68.869 68.868 0.002 0.000 0.612 9 K N 1.498 121.899 120.400 0.001 0.000 2.270 9 K HA 0.559 4.879 4.320 -0.001 0.000 0.255 9 K C -1.764 174.834 176.600 -0.002 0.000 0.936 9 K CA -2.431 53.855 56.287 -0.001 0.000 0.809 9 K CB 1.962 34.464 32.500 0.003 0.000 1.131 9 K HN 0.233 nan 8.250 nan 0.000 0.427 10 P HA -0.170 nan 4.420 nan 0.000 0.215 10 P C 0.204 177.476 177.300 -0.047 0.000 1.157 10 P CA 1.358 64.436 63.100 -0.036 0.000 0.863 10 P CB 0.275 31.944 31.700 -0.051 0.000 0.787 11 Q N -1.354 118.425 119.800 -0.035 0.000 2.547 11 Q HA -0.006 4.333 4.340 -0.001 0.000 0.217 11 Q C 1.634 177.717 176.000 0.138 0.000 0.978 11 Q CA 0.551 56.351 55.803 -0.005 0.000 0.962 11 Q CB -1.219 27.532 28.738 0.022 0.000 0.990 11 Q HN 0.278 nan 8.270 nan 0.000 0.538 12 c N -0.852 117.806 118.600 0.096 0.000 3.188 12 c HA 0.261 4.830 4.570 -0.001 0.000 0.315 12 c C 0.945 175.112 174.090 0.130 0.000 1.285 12 c CA -0.309 56.087 56.329 0.112 0.000 1.729 12 c CB 0.139 42.680 42.510 0.051 0.000 2.257 12 c HN 0.423 nan 8.230 nan 0.000 0.645 17 E N 1.450 121.704 120.200 0.090 0.000 2.219 17 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 17 E C 1.303 177.896 176.600 -0.012 0.000 0.998 17 E CA 1.717 58.138 56.400 0.035 0.000 0.818 17 E CB -0.553 29.153 29.700 0.010 0.000 0.741 17 E HN 0.495 nan 8.360 nan 0.000 0.477 18 D N -1.800 118.551 120.400 -0.082 0.000 2.363 18 D HA -0.058 4.581 4.640 -0.001 0.000 0.220 18 D C 0.269 176.301 176.300 -0.446 0.000 0.994 18 D CA 0.543 54.371 54.000 -0.287 0.000 0.890 18 D CB 0.166 40.715 40.800 -0.418 0.000 0.906 18 D HN 0.279 nan 8.370 nan 0.000 0.530 19 Y N -1.340 118.959 120.300 -0.002 0.000 2.481 19 Y HA 0.431 4.977 4.550 -0.006 0.000 0.247 19 Y C 1.938 177.838 175.900 0.000 0.000 1.151 19 Y CA -0.091 58.009 58.100 0.000 0.000 1.238 19 Y CB 0.173 38.634 38.460 0.001 0.000 1.179 19 Y HN -0.057 nan 8.280 nan 0.000 0.524 20 A N 0.062 122.941 122.820 0.097 0.000 1.877 20 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 20 A C 2.202 179.811 177.584 0.043 0.000 1.186 20 A CA 2.530 54.605 52.037 0.063 0.000 0.620 20 A CB -1.007 18.016 19.000 0.038 0.000 0.822 20 A HN 0.343 nan 8.150 nan 0.000 0.443 21 T N -0.507 114.061 114.554 0.023 0.000 2.821 21 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 21 T C 2.074 176.791 174.700 0.029 0.000 1.046 21 T CA 1.659 63.770 62.100 0.018 0.000 1.139 21 T CB -0.186 68.683 68.868 0.001 0.000 0.871 21 T HN 0.496 nan 8.240 nan 0.000 0.454 22 R N 0.579 121.103 120.500 0.040 0.000 2.115 22 R HA 0.194 4.534 4.340 -0.001 0.000 0.226 22 R C 2.346 178.681 176.300 0.058 0.000 1.100 22 R CA 0.665 56.795 56.100 0.051 0.000 0.980 22 R CB -0.525 29.816 30.300 0.069 0.000 0.875 22 R HN 0.312 nan 8.270 nan 0.000 0.445 23 L N 0.371 121.636 121.223 0.069 0.000 2.083 23 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 23 L C 2.689 179.584 176.870 0.042 0.000 1.083 23 L CA 1.453 56.325 54.840 0.053 0.000 0.752 23 L CB -0.330 41.762 42.059 0.056 0.000 0.899 23 L HN 0.329 nan 8.230 nan 0.000 0.433 24 Q N -0.224 119.601 119.800 0.041 0.000 2.083 24 Q HA -0.201 4.139 4.340 -0.001 0.000 0.198 24 Q C 1.692 177.721 176.000 0.048 0.000 0.969 24 Q CA 1.499 57.326 55.803 0.039 0.000 0.838 24 Q CB 0.168 28.923 28.738 0.028 0.000 0.900 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 D N 0.712 121.139 120.400 0.046 0.000 2.092 25 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 25 D C 2.047 178.391 176.300 0.074 0.000 0.994 25 D CA 1.079 55.110 54.000 0.052 0.000 0.828 25 D CB -0.384 40.440 40.800 0.040 0.000 0.963 25 D HN 0.280 nan 8.370 nan 0.000 0.450 26 L N 0.286 121.551 121.223 0.070 0.000 2.013 26 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 26 L C 2.647 179.604 176.870 0.144 0.000 1.073 26 L CA 1.402 56.297 54.840 0.092 0.000 0.753 26 L CB -0.299 41.792 42.059 0.052 0.000 0.890 26 L HN -0.055 nan 8.230 nan 0.000 0.432 27 R N -0.574 119.994 120.500 0.113 0.000 2.148 27 R HA -0.129 4.210 4.340 -0.001 0.000 0.227 27 R C 2.194 178.618 176.300 0.207 0.000 1.103 27 R CA 1.433 57.631 56.100 0.162 0.000 0.983 27 R CB -0.322 30.034 30.300 0.093 0.000 0.874 27 R HN 0.451 nan 8.270 nan 0.000 0.451 28 V N -2.931 117.069 119.914 0.143 0.000 2.407 28 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 28 V C 1.788 177.978 176.094 0.160 0.000 1.041 28 V CA 1.784 64.164 62.300 0.133 0.000 1.040 28 V CB -0.679 31.190 31.823 0.076 0.000 0.671 28 V HN 0.088 nan 8.190 nan 0.000 0.455 29 T N 0.654 115.296 114.554 0.146 0.000 2.788 29 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 29 T C 1.552 176.340 174.700 0.148 0.000 1.044 29 T CA 2.136 64.311 62.100 0.125 0.000 1.139 29 T CB -0.509 68.430 68.868 0.119 0.000 0.867 29 T HN 0.557 nan 8.240 nan 0.000 0.454 30 F N 1.501 121.497 119.950 0.076 0.000 2.171 30 F HA -0.109 4.418 4.527 0.000 0.000 0.300 30 F C 2.293 178.129 175.800 0.061 0.000 1.090 30 F CA 1.506 59.545 58.000 0.065 0.000 1.293 30 F CB -0.487 38.556 39.000 0.071 0.000 1.013 30 F HN 0.271 nan 8.300 nan 0.000 0.486 31 H N 0.229 119.294 119.070 -0.008 0.000 2.387 31 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 31 H C 2.306 177.538 175.328 -0.159 0.000 1.090 31 H CA 1.956 57.949 56.048 -0.091 0.000 1.332 31 H CB -0.109 29.666 29.762 0.021 0.000 1.386 31 H HN 0.190 nan 8.280 nan 0.000 0.516 32 R N -0.594 119.804 120.500 -0.170 0.000 2.115 32 R HA -0.045 4.294 4.340 -0.001 0.000 0.230 32 R C 1.867 178.011 176.300 -0.260 0.000 1.111 32 R CA 1.348 57.329 56.100 -0.198 0.000 0.976 32 R CB -0.143 30.119 30.300 -0.064 0.000 0.870 32 R HN 0.314 nan 8.270 nan 0.000 0.445 33 V N 0.891 120.621 119.914 -0.307 0.000 3.578 33 V HA 0.041 4.160 4.120 -0.001 0.000 0.290 33 V C 1.812 177.632 176.094 -0.456 0.000 1.376 33 V CA 0.240 62.350 62.300 -0.315 0.000 1.083 33 V CB -0.063 31.617 31.823 -0.239 0.000 0.911 33 V HN 0.128 nan 8.190 nan 0.000 0.433 34 K N 1.787 121.809 120.400 -0.631 0.000 2.044 34 K HA -0.099 4.221 4.320 -0.001 0.000 0.210 34 K C -0.352 176.042 176.600 -0.343 0.000 1.049 34 K CA 2.173 58.043 56.287 -0.694 0.000 0.927 34 K CB -0.870 31.255 32.500 -0.626 0.000 0.713 34 K HN 0.505 nan 8.250 nan 0.000 0.443 35 P HA -0.115 nan 4.420 nan 0.000 0.220 35 P C 0.924 178.157 177.300 -0.113 0.000 1.148 35 P CA 1.367 64.379 63.100 -0.146 0.000 0.803 35 P CB -0.013 31.609 31.700 -0.130 0.000 0.782 36 T N 0.969 115.431 114.554 -0.154 0.000 2.698 36 T HA -0.011 4.338 4.350 -0.001 0.000 0.260 36 T C 1.955 176.580 174.700 -0.125 0.000 1.044 36 T CA 0.968 63.000 62.100 -0.114 0.000 1.149 36 T CB -0.859 67.920 68.868 -0.149 0.000 0.864 36 T HN 0.045 nan 8.240 nan 0.000 0.419 37 L N 0.612 121.677 121.223 -0.264 0.000 2.187 37 L HA -0.068 4.271 4.340 -0.001 0.000 0.213 37 L C 1.530 178.388 176.870 -0.021 0.000 1.100 37 L CA 1.155 55.853 54.840 -0.236 0.000 0.765 37 L CB -0.507 41.410 42.059 -0.236 0.000 0.904 37 L HN 0.381 nan 8.230 nan 0.000 0.437 41 E N 1.794 122.014 120.200 0.035 0.000 2.026 41 E HA -0.202 4.148 4.350 -0.001 0.000 0.206 41 E C -0.626 175.932 176.600 -0.071 0.000 1.028 41 E CA 2.087 58.478 56.400 -0.014 0.000 0.845 41 E CB -0.243 29.451 29.700 -0.011 0.000 0.772 41 E HN 0.205 nan 8.360 nan 0.000 0.462 42 D N 2.659 123.030 120.400 -0.047 0.000 3.665 42 D HA -0.156 4.483 4.640 -0.001 0.000 0.206 42 D C -1.169 174.909 176.300 -0.370 0.000 1.080 42 D CA 1.411 55.356 54.000 -0.092 0.000 1.080 42 D CB -0.470 40.360 40.800 0.049 0.000 0.781 42 D HN 0.385 nan 8.370 nan 0.000 0.401 43 D N 0.508 120.725 120.400 -0.306 0.000 2.358 43 D HA 0.146 4.786 4.640 -0.001 0.000 0.244 43 D C 0.335 176.379 176.300 -0.427 0.000 1.163 43 D CA -0.357 53.373 54.000 -0.449 0.000 0.945 43 D CB 0.170 40.846 40.800 -0.207 0.000 1.152 43 D HN 0.460 nan 8.370 nan 0.000 0.451 44 Y N -0.431 119.889 120.300 0.034 0.000 2.775 44 Y HA 0.179 4.728 4.550 -0.001 0.000 0.349 44 Y C 0.786 176.716 175.900 0.049 0.000 1.094 44 Y CA -0.801 57.324 58.100 0.042 0.000 1.467 44 Y CB -0.348 38.134 38.460 0.037 0.000 1.272 44 Y HN 0.333 nan 8.280 nan 0.000 0.515 45 S N -0.694 115.075 115.700 0.114 0.000 2.672 45 S HA 0.669 5.138 4.470 -0.001 0.000 0.276 45 S C -0.438 174.245 174.600 0.139 0.000 1.207 45 S CA -0.713 57.553 58.200 0.110 0.000 1.002 45 S CB 1.905 65.146 63.200 0.069 0.000 0.998 45 S HN -0.009 nan 8.310 nan 0.000 0.542 46 V N 2.050 122.053 119.914 0.148 0.000 2.448 46 V HA 0.332 4.452 4.120 -0.001 0.000 0.295 46 V C -0.153 176.090 176.094 0.247 0.000 1.025 46 V CA -0.647 61.760 62.300 0.178 0.000 0.859 46 V CB 1.378 33.279 31.823 0.131 0.000 0.988 46 V HN 1.100 nan 8.190 nan 0.000 0.431 47 W N 5.434 126.769 121.300 0.059 0.000 2.783 47 W HA 0.306 4.966 4.660 0.000 0.000 0.287 47 W C 0.606 177.168 176.519 0.072 0.000 1.085 47 W CA 0.351 57.733 57.345 0.061 0.000 1.646 47 W CB 0.077 29.576 29.460 0.065 0.000 1.135 47 W HN 0.369 nan 8.180 nan 0.000 0.548 48 L N 3.668 124.942 121.223 0.085 0.000 2.387 48 L HA 0.162 4.502 4.340 -0.001 0.000 0.267 48 L C 0.161 177.028 176.870 -0.005 0.000 1.197 48 L CA -0.535 54.245 54.840 -0.100 0.000 1.070 48 L CB -1.259 40.752 42.059 -0.080 0.000 1.349 48 L HN 0.083 nan 8.230 nan 0.000 0.422 49 D N 1.302 121.698 120.400 -0.006 0.000 2.325 49 D HA 0.050 4.690 4.640 -0.001 0.000 0.262 49 D C 1.437 177.737 176.300 0.001 0.000 1.263 49 D CA -0.145 53.864 54.000 0.016 0.000 1.020 49 D CB 0.521 41.334 40.800 0.022 0.000 1.117 49 D HN 0.240 nan 8.370 nan 0.000 0.545 50 G N -2.612 106.192 108.800 0.007 0.000 3.026 50 G HA2 0.094 4.053 3.960 -0.001 0.000 0.208 50 G HA3 0.094 4.053 3.960 -0.001 0.000 0.208 50 G C 0.887 175.785 174.900 -0.004 0.000 1.169 50 G CA 0.810 45.911 45.100 0.002 0.000 0.788 50 G HN 0.649 nan 8.290 nan 0.000 0.533 51 T N -3.718 110.831 114.554 -0.007 0.000 2.966 51 T HA 0.235 4.584 4.350 -0.001 0.000 0.254 51 T C 1.203 175.897 174.700 -0.011 0.000 0.961 51 T CA 0.295 62.392 62.100 -0.006 0.000 0.915 51 T CB 0.149 69.017 68.868 -0.001 0.000 1.186 51 T HN 0.067 nan 8.240 nan 0.000 0.505 57 K N 0.421 120.823 120.400 0.002 0.000 2.240 57 K HA 0.745 5.064 4.320 -0.001 0.000 0.237 57 K C 0.511 177.114 176.600 0.005 0.000 1.027 57 K CA 0.208 56.494 56.287 -0.003 0.000 0.937 57 K CB 1.493 33.990 32.500 -0.006 0.000 1.171 57 K HN 0.506 nan 8.250 nan 0.000 0.479 58 G N -0.345 108.450 108.800 -0.008 0.000 2.781 58 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.683 58 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.683 58 G C 0.745 175.622 174.900 -0.039 0.000 1.390 58 G CA -0.574 44.523 45.100 -0.005 0.000 0.850 58 G HN 0.694 nan 8.290 nan 0.000 0.557 59 C N -1.024 118.232 119.300 -0.073 0.000 2.375 59 C HA -0.142 4.318 4.460 -0.001 0.000 0.274 59 C C 2.174 176.915 174.990 -0.415 0.000 1.190 59 C CA 2.136 61.004 59.018 -0.251 0.000 1.775 59 C CB -1.076 26.502 27.740 -0.269 0.000 2.067 59 C HN 0.575 nan 8.230 nan 0.000 0.463 60 W N 0.194 121.493 121.300 -0.000 0.000 3.325 60 W HA 0.300 4.958 4.660 -0.004 0.000 0.370 60 W C 1.989 178.509 176.519 0.002 0.000 1.169 60 W CA 0.305 57.650 57.345 0.001 0.000 1.874 60 W CB -0.650 28.808 29.460 -0.004 0.000 1.076 60 W HN 0.386 nan 8.180 nan 0.000 0.684 61 G N 0.728 109.591 108.800 0.106 0.000 2.469 61 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.219 61 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.219 61 G C 1.559 176.517 174.900 0.097 0.000 1.150 61 G CA 1.750 46.899 45.100 0.081 0.000 0.763 61 G HN 0.470 nan 8.290 nan 0.000 0.561 62 c N -0.273 118.370 118.600 0.070 0.000 2.391 62 c HA -0.100 4.469 4.570 -0.001 0.000 0.276 62 c C 2.983 177.174 174.090 0.169 0.000 1.217 62 c CA 1.336 57.714 56.329 0.082 0.000 1.766 62 c CB -1.328 41.200 42.510 0.029 0.000 2.046 62 c HN 0.331 nan 8.230 nan 0.000 0.475 63 S N 0.484 116.343 115.700 0.265 0.000 2.368 63 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 63 S C 1.847 176.585 174.600 0.229 0.000 1.029 63 S CA 1.694 60.064 58.200 0.285 0.000 0.988 63 S CB -0.341 63.080 63.200 0.367 0.000 0.838 63 S HN 0.583 nan 8.310 nan 0.000 0.462 64 V N 1.528 121.557 119.914 0.192 0.000 2.548 64 V HA -0.073 4.046 4.120 -0.001 0.000 0.249 64 V C 2.390 178.613 176.094 0.215 0.000 1.055 64 V CA 1.817 64.227 62.300 0.185 0.000 1.065 64 V CB -0.592 31.289 31.823 0.097 0.000 0.681 64 V HN 0.489 nan 8.190 nan 0.000 0.462 65 M N 0.794 120.488 119.600 0.156 0.000 2.117 65 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 65 M C 1.700 178.097 176.300 0.162 0.000 1.065 65 M CA 2.108 57.483 55.300 0.124 0.000 1.114 65 M CB -0.573 32.075 32.600 0.080 0.000 1.361 65 M HN 0.383 nan 8.290 nan 0.000 0.408 66 D N -1.522 119.003 120.400 0.209 0.000 2.097 66 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 66 D C 1.652 178.064 176.300 0.188 0.000 0.984 66 D CA 1.541 55.689 54.000 0.247 0.000 0.826 66 D CB -0.361 40.600 40.800 0.269 0.000 0.973 66 D HN 0.546 nan 8.370 nan 0.000 0.460 67 W N 1.160 122.501 121.300 0.069 0.000 2.315 67 W HA -0.222 4.436 4.660 -0.003 0.000 0.323 67 W C 1.933 178.472 176.519 0.033 0.000 1.233 67 W CA 1.658 59.027 57.345 0.039 0.000 1.267 67 W CB -0.675 28.799 29.460 0.023 0.000 1.160 67 W HN 0.033 nan 8.180 nan 0.000 0.474 68 L N -0.060 121.235 121.223 0.120 0.000 1.971 68 L HA -0.315 4.025 4.340 -0.001 0.000 0.215 68 L C 2.611 179.489 176.870 0.013 0.000 1.072 68 L CA 1.913 56.749 54.840 -0.007 0.000 0.758 68 L CB -1.310 40.834 42.059 0.142 0.000 0.889 68 L HN 0.093 nan 8.230 nan 0.000 0.433 69 L N -0.807 120.419 121.223 0.005 0.000 2.079 69 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 69 L C 2.790 179.523 176.870 -0.229 0.000 1.081 69 L CA 1.351 56.147 54.840 -0.074 0.000 0.752 69 L CB -0.495 41.499 42.059 -0.109 0.000 0.896 69 L HN 0.228 nan 8.230 nan 0.000 0.433 70 R N -0.570 119.734 120.500 -0.327 0.000 2.073 70 R HA -0.146 4.194 4.340 -0.001 0.000 0.229 70 R C 2.427 178.556 176.300 -0.284 0.000 1.120 70 R CA 0.922 56.814 56.100 -0.346 0.000 0.967 70 R CB -0.225 29.912 30.300 -0.271 0.000 0.862 70 R HN 0.103 nan 8.270 nan 0.000 0.436 71 R N 0.186 120.427 120.500 -0.430 0.000 2.091 71 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 71 R C 1.506 177.645 176.300 -0.267 0.000 1.136 71 R CA 1.745 57.544 56.100 -0.503 0.000 0.959 71 R CB -0.694 29.040 30.300 -0.943 0.000 0.856 71 R HN 0.274 nan 8.270 nan 0.000 0.437 72 Y N -0.067 120.144 120.300 -0.149 0.000 2.206 72 Y HA 0.010 4.559 4.550 -0.002 0.000 0.292 72 Y C 2.102 178.092 175.900 0.149 0.000 1.123 72 Y CA 1.483 59.588 58.100 0.007 0.000 1.142 72 Y CB -0.182 38.320 38.460 0.070 0.000 1.006 72 Y HN -0.052 nan 8.280 nan 0.000 0.518 73 L N -0.371 120.981 121.223 0.215 0.000 2.083 73 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 73 L C 1.999 178.909 176.870 0.067 0.000 1.083 73 L CA 1.314 56.225 54.840 0.118 0.000 0.752 73 L CB -0.330 41.697 42.059 -0.052 0.000 0.899 73 L HN 0.272 nan 8.230 nan 0.000 0.433 74 E N -0.766 119.431 120.200 -0.004 0.000 2.307 74 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 74 E C 1.929 178.515 176.600 -0.024 0.000 0.975 74 E CA 0.650 57.035 56.400 -0.024 0.000 0.878 74 E CB 0.671 30.332 29.700 -0.065 0.000 0.845 74 E HN 0.375 nan 8.360 nan 0.000 0.488 75 I N -0.409 120.132 120.570 -0.049 0.000 3.534 75 I HA -0.026 4.143 4.170 -0.001 0.000 0.251 75 I C 2.309 178.388 176.117 -0.062 0.000 1.136 75 I CA 0.375 61.632 61.300 -0.071 0.000 1.475 75 I CB -1.125 36.802 38.000 -0.121 0.000 1.526 75 I HN -0.166 nan 8.210 nan 0.000 0.454 76 V N 1.735 121.577 119.914 -0.120 0.000 2.219 76 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 76 V C 2.446 178.524 176.094 -0.028 0.000 1.053 76 V CA 2.268 64.474 62.300 -0.156 0.000 1.009 76 V CB -0.978 30.623 31.823 -0.371 0.000 0.636 76 V HN 0.160 nan 8.190 nan 0.000 0.445 77 F N 0.165 120.178 119.950 0.106 0.000 2.069 77 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 77 F C 0.299 176.173 175.800 0.122 0.000 1.113 77 F CA 2.371 60.456 58.000 0.142 0.000 1.214 77 F CB -1.725 37.362 39.000 0.145 0.000 0.978 77 F HN 0.264 nan 8.300 nan 0.000 0.474 78 P HA -0.204 nan 4.420 nan 0.000 0.215 78 P C 1.366 178.735 177.300 0.114 0.000 1.157 78 P CA 2.211 65.414 63.100 0.172 0.000 0.868 78 P CB -0.214 31.534 31.700 0.080 0.000 0.788 79 A N -0.331 122.503 122.820 0.024 0.000 2.019 79 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 79 A C 2.427 180.047 177.584 0.060 0.000 1.164 79 A CA 1.858 53.859 52.037 -0.060 0.000 0.644 79 A CB -1.827 17.119 19.000 -0.090 0.000 0.805 79 A HN 0.283 nan 8.150 nan 0.000 0.449 80 G N -0.179 108.707 108.800 0.143 0.000 2.432 80 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 80 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 80 G C 1.020 176.096 174.900 0.292 0.000 1.135 80 G CA 1.191 46.429 45.100 0.231 0.000 0.767 80 G HN 0.487 nan 8.290 nan 0.000 0.550 81 D N -0.179 120.416 120.400 0.324 0.000 2.218 81 D HA -0.039 4.600 4.640 -0.001 0.000 0.204 81 D C 2.042 178.484 176.300 0.236 0.000 0.976 81 D CA 0.834 55.014 54.000 0.300 0.000 0.853 81 D CB -0.066 40.949 40.800 0.357 0.000 0.939 81 D HN 0.405 nan 8.370 nan 0.000 0.481 82 H N -1.158 117.943 119.070 0.053 0.000 2.431 82 H HA 0.118 4.674 4.556 -0.001 0.000 0.295 82 H C 2.024 177.317 175.328 -0.058 0.000 1.038 82 H CA 0.501 56.550 56.048 0.002 0.000 1.360 82 H CB -0.457 29.300 29.762 -0.008 0.000 1.433 82 H HN 0.004 nan 8.280 nan 0.000 0.536 83 V N -0.263 119.660 119.914 0.016 0.000 2.719 83 V HA -0.097 4.023 4.120 -0.001 0.000 0.252 83 V C -0.259 175.555 176.094 -0.466 0.000 1.065 83 V CA 1.249 63.382 62.300 -0.277 0.000 1.086 83 V CB -0.248 31.318 31.823 -0.428 0.000 0.700 83 V HN 0.399 nan 8.190 nan 0.000 0.467 84 Y N 1.169 121.491 120.300 0.037 0.000 2.511 84 Y HA 0.444 4.993 4.550 -0.001 0.000 0.356 84 Y C -1.512 174.390 175.900 0.003 0.000 1.002 84 Y CA -1.669 56.440 58.100 0.016 0.000 1.127 84 Y CB 0.937 39.409 38.460 0.020 0.000 1.137 84 Y HN 0.177 nan 8.280 nan 0.000 0.652 85 P HA -0.184 nan 4.420 nan 0.000 0.218 85 P C 1.505 178.820 177.300 0.025 0.000 1.146 85 P CA 1.714 64.832 63.100 0.029 0.000 0.813 85 P CB 0.380 32.072 31.700 -0.013 0.000 0.778 86 G N 0.604 109.435 108.800 0.051 0.000 2.403 86 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.216 86 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.216 86 G C 1.463 176.366 174.900 0.006 0.000 1.154 86 G CA 0.237 45.351 45.100 0.024 0.000 0.784 86 G HN 0.281 nan 8.290 nan 0.000 0.538 87 L N 0.045 121.284 121.223 0.026 0.000 2.627 87 L HA 0.263 4.602 4.340 -0.001 0.000 0.232 87 L C 2.246 179.097 176.870 -0.032 0.000 1.150 87 L CA -0.132 54.702 54.840 -0.010 0.000 0.917 87 L CB -0.046 41.992 42.059 -0.034 0.000 1.104 87 L HN 0.072 nan 8.230 nan 0.000 0.445 88 K N 0.493 120.851 120.400 -0.071 0.000 2.089 88 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 88 K C 2.007 178.354 176.600 -0.421 0.000 1.048 88 K CA 2.180 58.320 56.287 -0.245 0.000 0.926 88 K CB -0.248 32.096 32.500 -0.261 0.000 0.714 88 K HN 0.346 nan 8.250 nan 0.000 0.448 89 T N 0.890 115.308 114.554 -0.226 0.000 2.674 89 T HA -0.142 4.208 4.350 -0.001 0.000 0.265 89 T C 1.614 176.285 174.700 -0.049 0.000 1.039 89 T CA 1.621 63.641 62.100 -0.135 0.000 1.150 89 T CB -0.232 68.602 68.868 -0.056 0.000 0.864 89 T HN 0.261 nan 8.240 nan 0.000 0.427 90 E N 1.010 121.198 120.200 -0.021 0.000 2.085 90 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 90 E C 2.165 178.820 176.600 0.090 0.000 0.994 90 E CA 0.735 57.153 56.400 0.031 0.000 0.801 90 E CB -0.554 29.157 29.700 0.019 0.000 0.743 90 E HN 0.393 nan 8.360 nan 0.000 0.453 91 L N -0.120 121.167 121.223 0.107 0.000 2.012 91 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 91 L C 2.358 179.342 176.870 0.190 0.000 1.073 91 L CA 1.717 56.721 54.840 0.273 0.000 0.748 91 L CB -0.548 41.693 42.059 0.304 0.000 0.891 91 L HN 0.354 nan 8.230 nan 0.000 0.431 92 H N -1.774 117.313 119.070 0.028 0.000 2.353 92 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 92 H C 2.605 177.870 175.328 -0.105 0.000 1.090 92 H CA 1.131 57.148 56.048 -0.052 0.000 1.327 92 H CB 0.078 29.837 29.762 -0.006 0.000 1.383 92 H HN 0.294 nan 8.280 nan 0.000 0.508 93 S N 0.538 116.285 115.700 0.079 0.000 2.359 93 S HA -0.204 4.265 4.470 -0.001 0.000 0.224 93 S C 2.175 176.749 174.600 -0.044 0.000 1.035 93 S CA 1.304 59.517 58.200 0.021 0.000 1.018 93 S CB -0.133 63.091 63.200 0.039 0.000 0.876 93 S HN 0.295 nan 8.310 nan 0.000 0.448 94 M N 0.498 120.058 119.600 -0.066 0.000 2.099 94 M HA -0.050 4.430 4.480 -0.001 0.000 0.262 94 M C 2.590 178.630 176.300 -0.432 0.000 1.067 94 M CA 1.546 56.771 55.300 -0.125 0.000 1.124 94 M CB -0.472 32.188 32.600 0.101 0.000 1.353 94 M HN 0.339 nan 8.290 nan 0.000 0.410 95 R N -0.174 119.798 120.500 -0.880 0.000 2.091 95 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 95 R C 2.380 178.466 176.300 -0.356 0.000 1.136 95 R CA 2.042 57.586 56.100 -0.928 0.000 0.959 95 R CB -0.371 29.463 30.300 -0.777 0.000 0.856 95 R HN 0.254 nan 8.270 nan 0.000 0.437 96 S N -0.708 114.855 115.700 -0.228 0.000 2.353 96 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 96 S C 1.784 176.343 174.600 -0.068 0.000 1.035 96 S CA 2.070 60.205 58.200 -0.110 0.000 1.025 96 S CB -0.320 62.841 63.200 -0.066 0.000 0.902 96 S HN 0.515 nan 8.310 nan 0.000 0.440 97 T N 2.241 116.756 114.554 -0.064 0.000 2.821 97 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 97 T C 1.649 176.347 174.700 -0.002 0.000 1.046 97 T CA 1.171 63.260 62.100 -0.018 0.000 1.139 97 T CB -0.365 68.501 68.868 -0.003 0.000 0.871 97 T HN 0.236 nan 8.240 nan 0.000 0.454 98 L N 1.419 122.615 121.223 -0.044 0.000 2.093 98 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 98 L C 2.324 179.216 176.870 0.037 0.000 1.085 98 L CA 1.737 56.573 54.840 -0.007 0.000 0.755 98 L CB -0.713 41.324 42.059 -0.037 0.000 0.904 98 L HN 0.089 nan 8.230 nan 0.000 0.435 99 E N -0.923 119.278 120.200 0.003 0.000 2.051 99 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 99 E C 2.451 179.114 176.600 0.104 0.000 0.991 99 E CA 1.529 57.962 56.400 0.055 0.000 0.799 99 E CB -0.447 29.255 29.700 0.003 0.000 0.748 99 E HN 0.473 nan 8.360 nan 0.000 0.449 100 S N -0.615 115.123 115.700 0.064 0.000 2.365 100 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 100 S C 1.972 176.645 174.600 0.122 0.000 1.039 100 S CA 1.532 59.775 58.200 0.070 0.000 1.033 100 S CB -0.415 62.810 63.200 0.042 0.000 0.887 100 S HN 0.362 nan 8.310 nan 0.000 0.447 101 I N -0.199 120.465 120.570 0.157 0.000 2.179 101 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 101 I C 2.286 178.543 176.117 0.234 0.000 1.088 101 I CA 1.662 63.111 61.300 0.248 0.000 1.357 101 I CB -0.592 37.525 38.000 0.195 0.000 1.051 101 I HN 0.375 nan 8.210 nan 0.000 0.409 102 Y N 2.182 122.518 120.300 0.061 0.000 2.128 102 Y HA -0.268 4.286 4.550 0.008 0.000 0.284 102 Y C 2.502 178.436 175.900 0.056 0.000 1.154 102 Y CA 1.646 59.771 58.100 0.040 0.000 1.149 102 Y CB -0.279 38.198 38.460 0.027 0.000 0.976 102 Y HN 0.006 nan 8.280 nan 0.000 0.505 103 K N -0.467 119.974 120.400 0.069 0.000 2.103 103 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 103 K C 1.561 178.143 176.600 -0.029 0.000 1.048 103 K CA 1.615 57.890 56.287 -0.020 0.000 0.930 103 K CB -0.177 32.348 32.500 0.041 0.000 0.716 103 K HN 0.303 nan 8.250 nan 0.000 0.444 104 D N 0.335 120.771 120.400 0.060 0.000 2.194 104 D HA -0.017 4.622 4.640 -0.001 0.000 0.204 104 D C 1.764 178.153 176.300 0.148 0.000 0.964 104 D CA 0.918 54.986 54.000 0.114 0.000 0.846 104 D CB 0.091 40.998 40.800 0.178 0.000 0.962 104 D HN 0.133 nan 8.370 nan 0.000 0.490 105 M N -0.249 119.397 119.600 0.077 0.000 2.229 105 M HA -0.017 4.463 4.480 -0.001 0.000 0.264 105 M C 1.333 177.567 176.300 -0.111 0.000 1.063 105 M CA 1.040 56.316 55.300 -0.040 0.000 1.114 105 M CB 0.110 32.628 32.600 -0.136 0.000 1.387 105 M HN -0.187 nan 8.290 nan 0.000 0.420 106 R N -0.065 120.302 120.500 -0.223 0.000 2.423 106 R HA 0.003 4.342 4.340 -0.001 0.000 0.248 106 R C 1.187 177.426 176.300 -0.102 0.000 1.019 106 R CA 0.217 56.192 56.100 -0.208 0.000 1.119 106 R CB -0.047 30.043 30.300 -0.350 0.000 1.176 106 R HN 0.461 nan 8.270 nan 0.000 0.526 107 Q N -0.544 119.224 119.800 -0.053 0.000 2.189 107 Q HA 0.099 4.438 4.340 -0.001 0.000 0.223 107 Q C -0.643 175.355 176.000 -0.003 0.000 0.828 107 Q CA 0.002 55.792 55.803 -0.022 0.000 0.967 107 Q CB 1.096 29.829 28.738 -0.008 0.000 1.139 107 Q HN 0.221 nan 8.270 nan 0.000 0.497 108 c N 0.901 119.502 118.600 0.002 0.000 2.316 108 c HA 0.510 5.079 4.570 -0.001 0.000 0.324 108 c C -1.744 172.343 174.090 -0.004 0.000 1.226 108 c CA -2.159 54.177 56.329 0.012 0.000 1.450 108 c CB 0.955 43.491 42.510 0.043 0.000 2.123 108 c HN 0.309 nan 8.230 nan 0.000 0.454 109 P HA -0.142 nan 4.420 nan 0.000 0.214 109 P C 1.570 178.864 177.300 -0.011 0.000 1.163 109 P CA 1.071 64.167 63.100 -0.007 0.000 0.889 109 P CB 0.072 31.769 31.700 -0.005 0.000 0.790 110 L N -1.307 119.910 121.223 -0.010 0.000 2.261 110 L HA -0.128 4.212 4.340 -0.001 0.000 0.216 110 L C 2.078 178.934 176.870 -0.023 0.000 1.114 110 L CA 1.609 56.439 54.840 -0.017 0.000 0.777 110 L CB -1.169 40.884 42.059 -0.010 0.000 0.910 110 L HN -0.033 nan 8.230 nan 0.000 0.440 111 L N -1.798 119.412 121.223 -0.021 0.000 2.418 111 L HA 0.128 4.468 4.340 -0.001 0.000 0.218 111 L C 1.366 178.217 176.870 -0.031 0.000 1.125 111 L CA 0.272 55.090 54.840 -0.038 0.000 0.835 111 L CB -0.658 41.370 42.059 -0.053 0.000 0.953 111 L HN 0.334 nan 8.230 nan 0.000 0.454 117 D N 2.098 122.503 120.400 0.008 0.000 2.116 117 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 117 D C 1.804 178.144 176.300 0.066 0.000 0.998 117 D CA 1.325 55.370 54.000 0.074 0.000 0.836 117 D CB -0.401 40.521 40.800 0.204 0.000 0.951 117 D HN 0.408 nan 8.370 nan 0.000 0.449 118 K N 0.335 120.779 120.400 0.074 0.000 2.228 118 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 118 K C 2.489 179.108 176.600 0.032 0.000 1.045 118 K CA 1.471 57.791 56.287 0.056 0.000 0.931 118 K CB -0.040 32.493 32.500 0.056 0.000 0.727 118 K HN 0.158 nan 8.250 nan 0.000 0.458 119 S N 0.408 116.120 115.700 0.021 0.000 2.362 119 S HA -0.056 4.413 4.470 -0.001 0.000 0.221 119 S C 2.159 176.764 174.600 0.010 0.000 1.032 119 S CA 0.766 58.972 58.200 0.010 0.000 0.973 119 S CB -0.094 63.106 63.200 0.001 0.000 0.849 119 S HN 0.020 nan 8.310 nan 0.000 0.465 120 V N 2.602 122.523 119.914 0.011 0.000 2.295 120 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 120 V C 2.135 178.235 176.094 0.011 0.000 1.049 120 V CA 1.563 63.869 62.300 0.010 0.000 1.024 120 V CB -0.726 31.105 31.823 0.012 0.000 0.648 120 V HN 0.427 nan 8.190 nan 0.000 0.447 121 I N -0.090 120.491 120.570 0.018 0.000 2.264 121 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 121 I C 2.708 178.832 176.117 0.011 0.000 1.111 121 I CA 1.819 63.129 61.300 0.015 0.000 1.382 121 I CB -0.391 37.623 38.000 0.024 0.000 1.060 121 I HN 0.314 nan 8.210 nan 0.000 0.418 122 S N 0.453 116.160 115.700 0.012 0.000 2.355 122 S HA -0.211 4.258 4.470 -0.001 0.000 0.222 122 S C 2.253 176.856 174.600 0.005 0.000 1.031 122 S CA 1.324 59.529 58.200 0.009 0.000 0.993 122 S CB -0.210 62.995 63.200 0.010 0.000 0.859 122 S HN 0.326 nan 8.310 nan 0.000 0.453 123 R N 0.284 120.786 120.500 0.003 0.000 2.120 123 R HA -0.005 4.335 4.340 -0.001 0.000 0.234 123 R C 2.234 178.533 176.300 -0.001 0.000 1.123 123 R CA 1.236 57.336 56.100 0.001 0.000 0.975 123 R CB -0.325 29.975 30.300 -0.000 0.000 0.866 123 R HN 0.430 nan 8.270 nan 0.000 0.446 124 L N -0.501 120.721 121.223 -0.001 0.000 2.027 124 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 124 L C 2.574 179.441 176.870 -0.005 0.000 1.074 124 L CA 1.346 56.184 54.840 -0.004 0.000 0.745 124 L CB -0.504 41.552 42.059 -0.005 0.000 0.898 124 L HN 0.205 nan 8.230 nan 0.000 0.433 125 S N -0.889 114.810 115.700 -0.002 0.000 2.442 125 S HA -0.197 4.272 4.470 -0.001 0.000 0.236 125 S C 1.904 176.503 174.600 -0.002 0.000 1.007 125 S CA 1.191 59.390 58.200 -0.002 0.000 0.965 125 S CB -0.026 63.175 63.200 0.001 0.000 0.773 125 S HN 0.402 nan 8.310 nan 0.000 0.504 126 Q N -0.064 119.736 119.800 -0.002 0.000 2.137 126 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 126 Q C 2.087 178.085 176.000 -0.003 0.000 0.960 126 Q CA 1.300 57.102 55.803 -0.002 0.000 0.847 126 Q CB -0.017 28.721 28.738 -0.001 0.000 0.915 126 Q HN 0.649 nan 8.270 nan 0.000 0.448 127 E N 0.729 120.926 120.200 -0.004 0.000 2.028 127 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 127 E C 1.781 178.377 176.600 -0.007 0.000 0.988 127 E CA 0.947 57.344 56.400 -0.006 0.000 0.799 127 E CB -0.140 29.556 29.700 -0.007 0.000 0.755 127 E HN 0.284 nan 8.360 nan 0.000 0.447 128 A N 0.743 123.558 122.820 -0.008 0.000 2.259 128 A HA -0.170 4.149 4.320 -0.001 0.000 0.212 128 A C 1.576 179.156 177.584 -0.007 0.000 1.178 128 A CA 1.255 53.286 52.037 -0.009 0.000 0.734 128 A CB -0.153 18.841 19.000 -0.010 0.000 0.774 128 A HN 0.047 nan 8.150 nan 0.000 0.481 129 E N -1.120 119.077 120.200 -0.005 0.000 2.514 129 E HA 0.070 4.420 4.350 -0.001 0.000 0.215 129 E C 1.707 178.305 176.600 -0.003 0.000 0.946 129 E CA 0.310 56.708 56.400 -0.004 0.000 1.038 129 E CB 0.228 29.927 29.700 -0.002 0.000 1.069 129 E HN 0.734 nan 8.360 nan 0.000 0.503 130 R N 0.169 120.667 120.500 -0.004 0.000 2.334 130 R HA 0.208 4.548 4.340 -0.001 0.000 0.220 130 R C 0.047 176.345 176.300 -0.004 0.000 0.917 130 R CA -0.130 55.968 56.100 -0.003 0.000 1.073 130 R CB 0.174 30.472 30.300 -0.003 0.000 1.056 130 R HN -0.232 nan 8.270 nan 0.000 0.506 131 K N 1.700 122.097 120.400 -0.005 0.000 2.218 131 K HA 0.059 4.378 4.320 -0.001 0.000 0.276 131 K C 0.935 177.532 176.600 -0.004 0.000 1.022 131 K CA 0.206 56.490 56.287 -0.005 0.000 0.946 131 K CB 1.749 34.245 32.500 -0.007 0.000 1.000 131 K HN 0.163 nan 8.250 nan 0.000 0.468 132 S N 0.190 115.888 115.700 -0.004 0.000 2.537 132 S HA -0.138 4.332 4.470 -0.001 0.000 0.240 132 S C 0.716 175.314 174.600 -0.003 0.000 0.981 132 S CA 1.225 59.423 58.200 -0.003 0.000 0.948 132 S CB -0.165 63.033 63.200 -0.003 0.000 0.759 132 S HN 0.687 nan 8.310 nan 0.000 0.531 133 D N 0.229 120.627 120.400 -0.004 0.000 2.599 133 D HA 0.095 4.735 4.640 -0.001 0.000 0.249 133 D C -0.206 176.092 176.300 -0.004 0.000 1.313 133 D CA -0.392 53.605 54.000 -0.004 0.000 0.815 133 D CB -0.835 39.962 40.800 -0.004 0.000 1.077 133 D HN 0.162 nan 8.370 nan 0.000 0.492 134 N N 0.742 119.440 118.700 -0.004 0.000 2.741 134 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 134 N C 1.155 176.661 175.510 -0.006 0.000 1.112 134 N CA 1.258 54.306 53.050 -0.004 0.000 0.750 134 N CB -1.822 36.663 38.487 -0.003 0.000 1.119 134 N HN 0.677 nan 8.380 nan 0.000 0.561 135 G N -1.775 107.020 108.800 -0.008 0.000 2.176 135 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.252 135 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.252 135 G C 0.974 175.867 174.900 -0.012 0.000 1.024 135 G CA 1.146 46.239 45.100 -0.011 0.000 0.755 135 G HN 0.448 nan 8.290 nan 0.000 0.507 136 T N -0.691 113.857 114.554 -0.010 0.000 2.857 136 T HA 0.009 4.359 4.350 -0.001 0.000 0.266 136 T C 2.400 177.092 174.700 -0.013 0.000 1.048 136 T CA 1.464 63.558 62.100 -0.010 0.000 1.139 136 T CB -0.046 68.819 68.868 -0.006 0.000 0.874 136 T HN 0.478 nan 8.240 nan 0.000 0.455 137 R N 0.822 121.315 120.500 -0.012 0.000 2.070 137 R HA -0.082 4.257 4.340 -0.001 0.000 0.233 137 R C 2.496 178.784 176.300 -0.020 0.000 1.137 137 R CA 1.490 57.582 56.100 -0.013 0.000 0.945 137 R CB -0.132 30.162 30.300 -0.010 0.000 0.845 137 R HN 0.073 nan 8.270 nan 0.000 0.430 138 K N -0.089 120.299 120.400 -0.021 0.000 2.148 138 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 138 K C 1.758 178.335 176.600 -0.038 0.000 1.050 138 K CA 1.699 57.970 56.287 -0.027 0.000 0.942 138 K CB -0.621 31.865 32.500 -0.023 0.000 0.724 138 K HN 0.261 nan 8.250 nan 0.000 0.446 139 G N 0.654 109.433 108.800 -0.035 0.000 2.421 139 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 139 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 139 G C 1.457 176.322 174.900 -0.059 0.000 1.171 139 G CA 0.887 45.960 45.100 -0.045 0.000 0.775 139 G HN 0.304 nan 8.290 nan 0.000 0.543 140 L N 1.109 122.306 121.223 -0.043 0.000 2.217 140 L HA -0.010 4.330 4.340 -0.001 0.000 0.211 140 L C 3.085 179.921 176.870 -0.056 0.000 1.107 140 L CA 1.079 55.894 54.840 -0.043 0.000 0.783 140 L CB -0.190 41.858 42.059 -0.019 0.000 0.919 140 L HN 0.420 nan 8.230 nan 0.000 0.442 141 S N -0.075 115.595 115.700 -0.051 0.000 2.423 141 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 141 S C 1.436 175.990 174.600 -0.076 0.000 1.014 141 S CA 0.942 59.112 58.200 -0.050 0.000 0.965 141 S CB -0.047 63.132 63.200 -0.036 0.000 0.785 141 S HN 0.497 nan 8.310 nan 0.000 0.495 142 E N 0.379 120.518 120.200 -0.103 0.000 2.499 142 E HA 0.256 4.605 4.350 -0.001 0.000 0.199 142 E C 1.211 177.655 176.600 -0.260 0.000 1.016 142 E CA -0.234 56.083 56.400 -0.140 0.000 0.933 142 E CB 0.127 29.764 29.700 -0.105 0.000 1.050 142 E HN 0.476 nan 8.360 nan 0.000 0.462 143 L N 1.786 122.812 121.223 -0.327 0.000 2.129 143 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 143 L C 2.254 178.443 176.870 -1.136 0.000 1.087 143 L CA 1.438 55.855 54.840 -0.705 0.000 0.757 143 L CB -0.406 41.360 42.059 -0.488 0.000 0.896 143 L HN 0.284 nan 8.230 nan 0.000 0.434 144 D N -1.607 118.488 120.400 -0.508 0.000 2.097 144 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 144 D C 1.865 178.047 176.300 -0.196 0.000 0.984 144 D CA 1.851 55.697 54.000 -0.257 0.000 0.826 144 D CB -0.745 40.026 40.800 -0.047 0.000 0.973 144 D HN 0.131 nan 8.370 nan 0.000 0.460 145 T N 0.854 115.302 114.554 -0.178 0.000 2.708 145 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 145 T C 1.912 176.548 174.700 -0.107 0.000 1.037 145 T CA 1.159 63.201 62.100 -0.097 0.000 1.146 145 T CB -0.482 68.339 68.868 -0.079 0.000 0.865 145 T HN 0.114 nan 8.240 nan 0.000 0.435 146 L N 0.901 121.991 121.223 -0.221 0.000 2.013 146 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 146 L C 1.880 178.744 176.870 -0.009 0.000 1.073 146 L CA 1.903 56.646 54.840 -0.162 0.000 0.753 146 L CB -0.916 40.990 42.059 -0.254 0.000 0.890 146 L HN 0.152 nan 8.230 nan 0.000 0.432 147 F N -0.533 119.427 119.950 0.016 0.000 2.307 147 F HA -0.127 4.400 4.527 0.000 0.000 0.301 147 F C 2.611 178.432 175.800 0.034 0.000 1.076 147 F CA 1.092 59.105 58.000 0.022 0.000 1.383 147 F CB -1.617 37.395 39.000 0.019 0.000 1.055 147 F HN 0.118 nan 8.300 nan 0.000 0.526 148 S N -0.403 115.409 115.700 0.186 0.000 2.371 148 S HA -0.045 4.424 4.470 -0.001 0.000 0.221 148 S C 2.201 176.875 174.600 0.124 0.000 1.036 148 S CA 0.300 58.582 58.200 0.137 0.000 0.965 148 S CB 0.045 63.299 63.200 0.089 0.000 0.845 148 S HN 0.166 nan 8.310 nan 0.000 0.475 149 R N 1.254 121.812 120.500 0.096 0.000 2.083 149 R HA -0.035 4.304 4.340 -0.001 0.000 0.237 149 R C 2.244 178.629 176.300 0.143 0.000 1.137 149 R CA 0.922 57.080 56.100 0.097 0.000 0.951 149 R CB -1.442 28.890 30.300 0.053 0.000 0.851 149 R HN 0.361 nan 8.270 nan 0.000 0.434 150 L N 1.644 122.950 121.223 0.138 0.000 2.017 150 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 150 L C 2.333 179.308 176.870 0.175 0.000 1.073 150 L CA 2.173 57.107 54.840 0.157 0.000 0.745 150 L CB -0.791 41.357 42.059 0.147 0.000 0.894 150 L HN 0.285 nan 8.230 nan 0.000 0.432 151 E N -0.692 119.595 120.200 0.146 0.000 2.077 151 E HA -0.290 4.060 4.350 -0.001 0.000 0.193 151 E C 2.135 178.821 176.600 0.143 0.000 0.989 151 E CA 1.341 57.804 56.400 0.105 0.000 0.800 151 E CB -0.384 29.390 29.700 0.123 0.000 0.746 151 E HN 0.678 nan 8.360 nan 0.000 0.452 152 E N -0.426 119.882 120.200 0.181 0.000 2.097 152 E HA -0.277 4.073 4.350 -0.001 0.000 0.196 152 E C 1.960 178.661 176.600 0.168 0.000 1.000 152 E CA 1.438 57.950 56.400 0.186 0.000 0.804 152 E CB -0.353 29.434 29.700 0.144 0.000 0.740 152 E HN 0.468 nan 8.360 nan 0.000 0.454 153 Y N 1.414 121.751 120.300 0.061 0.000 2.070 153 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 153 Y C 2.197 178.109 175.900 0.021 0.000 1.148 153 Y CA 2.045 60.172 58.100 0.044 0.000 1.125 153 Y CB -0.506 37.976 38.460 0.037 0.000 0.975 153 Y HN 0.021 nan 8.280 nan 0.000 0.492 154 L N -0.643 120.578 121.223 -0.003 0.000 2.137 154 L HA -0.320 4.019 4.340 -0.001 0.000 0.213 154 L C 2.038 178.762 176.870 -0.243 0.000 1.085 154 L CA 1.944 56.686 54.840 -0.164 0.000 0.760 154 L CB -0.735 41.232 42.059 -0.153 0.000 0.893 154 L HN 0.394 nan 8.230 nan 0.000 0.434 155 H N -1.508 117.520 119.070 -0.070 0.000 2.535 155 H HA -0.038 4.517 4.556 -0.001 0.000 0.273 155 H C 2.430 177.702 175.328 -0.094 0.000 0.983 155 H CA 0.771 56.782 56.048 -0.062 0.000 1.238 155 H CB 0.298 30.047 29.762 -0.023 0.000 1.412 155 H HN 0.361 nan 8.280 nan 0.000 0.562 156 S N 0.909 116.577 115.700 -0.053 0.000 2.453 156 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 156 S C 1.165 175.695 174.600 -0.116 0.000 1.005 156 S CA 0.017 58.165 58.200 -0.087 0.000 0.949 156 S CB 0.117 63.246 63.200 -0.119 0.000 0.774 156 S HN 0.304 nan 8.310 nan 0.000 0.510 157 R N 0.000 120.397 120.500 -0.172 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 157 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 157 R CB 0.000 30.201 30.300 -0.164 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535