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 2ec9_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 N N 0.469 119.199 118.700 0.051 0.000 2.310 2 N HA 0.720 5.459 4.740 -0.002 0.000 0.292 2 N C -1.073 174.471 175.510 0.057 0.000 1.049 2 N CA 0.389 53.467 53.050 0.047 0.000 0.849 2 N CB 2.199 40.716 38.487 0.049 0.000 1.532 2 N HN 1.423 nan 8.380 nan 0.000 0.479 3 A N 3.728 126.579 122.820 0.051 0.000 2.815 3 A HA 0.320 4.639 4.320 -0.002 0.000 0.318 3 A C -0.497 177.133 177.584 0.077 0.000 1.186 3 A CA -0.685 51.394 52.037 0.069 0.000 0.754 3 A CB -0.300 18.722 19.000 0.036 0.000 1.151 3 A HN 0.636 nan 8.150 nan 0.000 0.452 4 F N 4.020 123.974 119.950 0.007 0.000 1.912 4 F HA 0.029 4.554 4.527 -0.002 0.000 0.476 4 F C 0.019 175.821 175.800 0.003 0.000 0.775 4 F CA 1.689 59.692 58.000 0.004 0.000 1.001 4 F CB -0.263 38.740 39.000 0.004 0.000 0.788 4 F HN 1.206 nan 8.300 nan 0.000 0.514 9 R N 2.520 123.009 120.500 -0.018 0.000 2.537 9 R HA 0.257 4.596 4.340 -0.002 0.000 0.281 9 R C -2.082 174.202 176.300 -0.026 0.000 0.988 9 R CA -0.754 55.331 56.100 -0.025 0.000 1.077 9 R CB -0.850 29.432 30.300 -0.029 0.000 0.932 9 R HN 0.047 nan 8.270 nan 0.000 0.409 10 P HA 0.099 nan 4.420 nan 0.000 0.274 10 P C 0.137 177.404 177.300 -0.055 0.000 1.231 10 P CA -0.273 62.803 63.100 -0.040 0.000 0.790 10 P CB 0.566 32.243 31.700 -0.039 0.000 0.951 11 G N 0.945 109.704 108.800 -0.068 0.000 2.469 11 G HA2 0.261 4.220 3.960 -0.002 0.000 0.229 11 G HA3 0.261 4.220 3.960 -0.002 0.000 0.229 11 G C -0.266 174.568 174.900 -0.110 0.000 1.222 11 G CA 0.155 45.197 45.100 -0.096 0.000 0.861 11 G HN 0.534 nan 8.290 nan 0.000 0.538 12 S N 1.390 117.012 115.700 -0.131 0.000 2.550 12 S HA 0.308 4.777 4.470 -0.002 0.000 0.274 12 S C -0.352 174.147 174.600 -0.167 0.000 1.110 12 S CA -0.800 57.319 58.200 -0.134 0.000 1.013 12 S CB 0.602 63.751 63.200 -0.086 0.000 1.152 12 S HN 0.924 nan 8.310 nan 0.000 0.450 22 c N -0.851 118.018 118.600 0.449 0.000 2.531 22 c HA 0.985 5.554 4.570 -0.002 0.000 0.369 22 c C 0.494 174.923 174.090 0.565 0.000 1.258 22 c CA -0.429 56.139 56.329 0.398 0.000 1.876 22 c CB 1.723 44.410 42.510 0.296 0.000 2.256 22 c HN 0.747 nan 8.230 nan 0.000 0.510 23 S N -0.262 115.683 115.700 0.409 0.000 2.722 23 S HA 0.586 5.055 4.470 -0.002 0.000 0.292 23 S C -0.458 174.237 174.600 0.158 0.000 1.135 23 S CA -0.260 58.171 58.200 0.385 0.000 1.003 23 S CB 0.721 64.043 63.200 0.202 0.000 1.067 23 S HN 0.740 nan 8.310 nan 0.000 0.546 31 F N 2.246 122.084 119.950 -0.188 0.000 2.416 31 F HA 0.125 4.651 4.527 -0.002 0.000 0.296 31 F C 1.713 177.454 175.800 -0.098 0.000 1.099 31 F CA 1.336 59.248 58.000 -0.146 0.000 1.427 31 F CB -0.074 38.832 39.000 -0.156 0.000 1.079 31 F HN -0.050 nan 8.300 nan 0.000 0.536 32 K N -1.329 119.107 120.400 0.060 0.000 8.679 32 K HA -0.270 4.049 4.320 -0.002 0.000 0.496 32 K C -0.113 176.514 176.600 0.044 0.000 0.364 32 K CA 1.835 58.138 56.287 0.027 0.000 1.960 32 K CB -1.834 30.676 32.500 0.017 0.000 0.676 32 K HN 0.174 nan 8.250 nan 0.000 0.974 33 D N 1.502 121.942 120.400 0.065 0.000 2.443 33 D HA 0.349 4.988 4.640 -0.002 0.000 0.239 33 D C 0.371 176.699 176.300 0.046 0.000 1.136 33 D CA 0.889 54.918 54.000 0.048 0.000 0.879 33 D CB 0.718 41.542 40.800 0.040 0.000 1.195 33 D HN 0.468 nan 8.370 nan 0.000 0.443 37 T N 1.880 116.341 114.554 -0.155 0.000 2.643 37 T HA -0.115 4.234 4.350 -0.002 0.000 0.264 37 T C 1.424 176.196 174.700 0.120 0.000 1.045 37 T CA 1.623 63.661 62.100 -0.103 0.000 1.155 37 T CB -0.101 68.676 68.868 -0.151 0.000 0.863 37 T HN 0.184 nan 8.240 nan 0.000 0.420 38 K N 0.755 121.289 120.400 0.224 0.000 2.044 38 K HA -0.098 4.221 4.320 -0.002 0.000 0.210 38 K C 2.201 178.949 176.600 0.247 0.000 1.049 38 K CA 1.109 57.613 56.287 0.363 0.000 0.927 38 K CB -0.591 32.066 32.500 0.260 0.000 0.713 38 K HN 0.091 nan 8.250 nan 0.000 0.443 39 L N 1.199 122.484 121.223 0.103 0.000 2.010 39 L HA -0.244 4.095 4.340 -0.002 0.000 0.219 39 L C 2.100 179.006 176.870 0.059 0.000 1.077 39 L CA 1.782 56.648 54.840 0.043 0.000 0.773 39 L CB -0.719 41.319 42.059 -0.034 0.000 0.892 39 L HN 0.215 nan 8.230 nan 0.000 0.436 40 F N -1.339 118.538 119.950 -0.121 0.000 2.084 40 F HA -0.227 4.299 4.527 -0.002 0.000 0.296 40 F C 2.302 178.196 175.800 0.157 0.000 1.111 40 F CA 1.766 59.725 58.000 -0.067 0.000 1.224 40 F CB -0.930 37.919 39.000 -0.251 0.000 0.991 40 F HN 0.274 nan 8.300 nan 0.000 0.471 41 W N 1.864 123.140 121.300 -0.041 0.000 2.387 41 W HA -0.206 4.452 4.660 -0.002 0.000 0.272 41 W C 1.964 178.480 176.519 -0.004 0.000 1.224 41 W CA 1.606 58.956 57.345 0.009 0.000 1.210 41 W CB -0.316 29.392 29.460 0.412 0.000 1.125 41 W HN 0.180 nan 8.180 nan 0.000 0.572 42 I N 0.273 120.900 120.570 0.095 0.000 2.127 42 I HA -0.395 3.774 4.170 -0.002 0.000 0.241 42 I C 2.409 178.456 176.117 -0.118 0.000 1.075 42 I CA 1.908 63.220 61.300 0.020 0.000 1.334 42 I CB -0.896 37.126 38.000 0.037 0.000 1.040 42 I HN -0.196 nan 8.210 nan 0.000 0.405 43 S N -0.528 115.076 115.700 -0.160 0.000 2.356 43 S HA -0.141 4.328 4.470 -0.002 0.000 0.219 43 S C 1.920 176.361 174.600 -0.264 0.000 1.036 43 S CA 0.499 58.597 58.200 -0.171 0.000 0.965 43 S CB -0.560 62.572 63.200 -0.114 0.000 0.864 43 S HN 0.363 nan 8.310 nan 0.000 0.471 44 Y N 3.413 123.369 120.300 -0.573 0.000 2.096 44 Y HA -0.279 4.270 4.550 -0.002 0.000 0.278 44 Y C 2.345 177.862 175.900 -0.639 0.000 1.192 44 Y CA 1.639 59.338 58.100 -0.668 0.000 1.143 44 Y CB -0.533 37.237 38.460 -1.150 0.000 0.963 44 Y HN 0.357 nan 8.280 nan 0.000 0.505 45 S N -1.728 113.431 115.700 -0.902 0.000 2.597 45 S HA 0.069 4.538 4.470 -0.002 0.000 0.224 45 S C 1.206 175.529 174.600 -0.460 0.000 0.955 45 S CA 0.332 57.996 58.200 -0.894 0.000 0.933 45 S CB -0.047 62.358 63.200 -1.326 0.000 0.788 45 S HN 0.517 nan 8.310 nan 0.000 0.488 46 D N 1.758 121.953 120.400 -0.341 0.000 2.289 46 D HA 0.292 4.931 4.640 -0.002 0.000 0.207 46 D C 1.017 177.224 176.300 -0.155 0.000 0.966 46 D CA 1.318 55.204 54.000 -0.190 0.000 0.868 46 D CB -0.012 40.708 40.800 -0.134 0.000 0.943 46 D HN 0.674 nan 8.370 nan 0.000 0.514 47 G N 0.155 108.837 108.800 -0.196 0.000 2.712 47 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.686 47 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.686 47 G C -0.887 173.954 174.900 -0.098 0.000 1.321 47 G CA -0.249 44.762 45.100 -0.148 0.000 0.813 47 G HN 0.193 nan 8.290 nan 0.000 0.599 48 D N 0.979 121.329 120.400 -0.083 0.000 2.485 48 D HA 0.426 5.065 4.640 -0.002 0.000 0.229 48 D C 1.619 177.890 176.300 -0.048 0.000 1.101 48 D CA -0.526 53.440 54.000 -0.057 0.000 0.906 48 D CB 0.968 41.732 40.800 -0.061 0.000 1.019 48 D HN 0.340 nan 8.370 nan 0.000 0.516 49 Q N 0.992 120.785 119.800 -0.012 0.000 2.515 49 Q HA -0.064 4.275 4.340 -0.002 0.000 0.215 49 Q C 1.628 177.539 176.000 -0.149 0.000 0.983 49 Q CA 0.733 56.534 55.803 -0.003 0.000 0.905 49 Q CB -0.208 28.633 28.738 0.172 0.000 0.961 49 Q HN 0.494 nan 8.270 nan 0.000 0.503 50 c N -0.900 117.621 118.600 -0.132 0.000 2.618 50 c HA 0.280 4.849 4.570 -0.002 0.000 0.264 50 c C 2.392 176.388 174.090 -0.155 0.000 1.334 50 c CA 0.008 56.218 56.329 -0.198 0.000 1.731 50 c CB -1.010 41.440 42.510 -0.101 0.000 1.852 50 c HN 0.611 nan 8.230 nan 0.000 0.566 51 A N 1.434 124.186 122.820 -0.114 0.000 1.978 51 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 51 A C 2.155 179.681 177.584 -0.097 0.000 1.170 51 A CA 2.123 54.107 52.037 -0.089 0.000 0.636 51 A CB -0.597 18.360 19.000 -0.071 0.000 0.810 51 A HN 0.686 nan 8.150 nan 0.000 0.448 52 S N -0.829 114.796 115.700 -0.124 0.000 2.701 52 S HA 0.181 4.650 4.470 -0.002 0.000 0.220 52 S C 0.548 175.067 174.600 -0.136 0.000 0.954 52 S CA 0.541 58.672 58.200 -0.115 0.000 0.936 52 S CB -0.772 62.360 63.200 -0.112 0.000 0.777 52 S HN 0.602 nan 8.310 nan 0.000 0.518 53 S N 3.282 118.891 115.700 -0.152 0.000 3.247 53 S HA -0.072 4.396 4.470 -0.002 0.000 0.341 53 S C -0.875 173.632 174.600 -0.155 0.000 0.924 53 S CA 0.712 58.827 58.200 -0.142 0.000 1.323 53 S CB -0.842 62.302 63.200 -0.092 0.000 0.918 53 S HN 0.695 nan 8.310 nan 0.000 0.523 54 P HA 0.059 nan 4.420 nan 0.000 0.222 54 P C 0.118 177.364 177.300 -0.091 0.000 1.153 54 P CA 0.345 63.317 63.100 -0.213 0.000 0.798 54 P CB -0.164 31.232 31.700 -0.506 0.000 0.796 55 c N 2.231 120.780 118.600 -0.086 0.000 2.555 55 c HA 0.262 4.831 4.570 -0.002 0.000 0.385 55 c C 0.997 175.052 174.090 -0.058 0.000 1.296 55 c CA -0.436 55.883 56.329 -0.017 0.000 1.757 55 c CB -1.335 41.187 42.510 0.019 0.000 2.445 55 c HN 0.319 nan 8.230 nan 0.000 0.571 56 Q N 1.630 121.387 119.800 -0.072 0.000 2.171 56 Q HA 0.271 4.610 4.340 -0.002 0.000 0.217 56 Q C 0.285 176.128 176.000 -0.261 0.000 0.995 56 Q CA -0.651 55.073 55.803 -0.131 0.000 0.979 56 Q CB 0.396 29.074 28.738 -0.101 0.000 1.152 56 Q HN 0.706 nan 8.270 nan 0.000 0.525 57 N N 0.203 118.693 118.700 -0.351 0.000 2.699 57 N HA -0.223 4.515 4.740 -0.002 0.000 0.256 57 N C 0.155 175.386 175.510 -0.464 0.000 0.993 57 N CA 1.053 53.742 53.050 -0.602 0.000 0.759 57 N CB -1.287 36.326 38.487 -1.457 0.000 0.906 57 N HN 1.032 nan 8.380 nan 0.000 0.541 58 G N -1.685 106.974 108.800 -0.236 0.000 2.198 58 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.260 58 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.260 58 G C 0.632 175.476 174.900 -0.094 0.000 1.025 58 G CA 0.576 45.594 45.100 -0.137 0.000 0.769 58 G HN 0.867 nan 8.290 nan 0.000 0.507 59 G N -0.887 107.856 108.800 -0.095 0.000 2.537 59 G HA2 0.603 4.562 3.960 -0.002 0.000 0.273 59 G HA3 0.603 4.562 3.960 -0.002 0.000 0.273 59 G C -0.009 174.901 174.900 0.017 0.000 1.189 59 G CA 0.428 45.519 45.100 -0.016 0.000 0.881 59 G HN 0.786 nan 8.290 nan 0.000 0.535 60 S N -1.174 114.578 115.700 0.086 0.000 2.473 60 S HA 0.400 4.869 4.470 -0.002 0.000 0.307 60 S C -0.513 174.181 174.600 0.155 0.000 1.094 60 S CA -0.511 57.727 58.200 0.063 0.000 1.070 60 S CB 1.414 64.607 63.200 -0.011 0.000 1.019 60 S HN 0.747 nan 8.310 nan 0.000 0.480 61 c N 3.297 121.945 118.600 0.079 0.000 2.365 61 c HA 0.790 5.359 4.570 -0.002 0.000 0.351 61 c C -0.324 173.836 174.090 0.116 0.000 1.240 61 c CA -0.442 55.959 56.329 0.119 0.000 2.062 61 c CB 0.343 42.846 42.510 -0.012 0.000 2.387 61 c HN 0.874 nan 8.230 nan 0.000 0.537 62 K N 3.801 124.332 120.400 0.218 0.000 2.613 62 K HA 0.374 4.693 4.320 -0.002 0.000 0.248 62 K C -0.803 175.904 176.600 0.179 0.000 0.959 62 K CA -0.167 56.226 56.287 0.177 0.000 0.855 62 K CB 0.788 33.462 32.500 0.291 0.000 1.143 62 K HN 0.804 nan 8.250 nan 0.000 0.437 63 D N 2.338 122.802 120.400 0.107 0.000 2.423 63 D HA 0.109 4.748 4.640 -0.002 0.000 0.238 63 D C -0.329 176.022 176.300 0.085 0.000 1.142 63 D CA 0.878 54.936 54.000 0.097 0.000 0.884 63 D CB 0.686 41.509 40.800 0.039 0.000 1.199 63 D HN 0.375 nan 8.370 nan 0.000 0.438 64 Q N 0.978 120.824 119.800 0.076 0.000 2.857 64 Q HA 0.361 4.700 4.340 -0.002 0.000 0.319 64 Q C -0.769 175.243 176.000 0.020 0.000 0.963 64 Q CA -0.836 54.992 55.803 0.042 0.000 0.770 64 Q CB 0.644 29.402 28.738 0.034 0.000 1.492 64 Q HN 0.435 nan 8.270 nan 0.000 0.493 65 L N 2.395 123.620 121.223 0.003 0.000 2.407 65 L HA 0.126 4.465 4.340 -0.002 0.000 0.282 65 L C 0.411 177.277 176.870 -0.007 0.000 1.110 65 L CA 0.719 55.554 54.840 -0.009 0.000 0.863 65 L CB -0.095 41.958 42.059 -0.011 0.000 1.207 65 L HN 0.714 nan 8.230 nan 0.000 0.454 66 Q N 0.707 120.505 119.800 -0.004 0.000 2.424 66 Q HA -0.220 4.119 4.340 -0.002 0.000 0.234 66 Q C -0.056 175.954 176.000 0.017 0.000 0.748 66 Q CA 0.996 56.801 55.803 0.003 0.000 1.286 66 Q CB -1.058 27.675 28.738 -0.007 0.000 1.494 66 Q HN 0.888 nan 8.270 nan 0.000 0.683 67 S N -1.750 113.970 115.700 0.033 0.000 2.800 67 S HA 0.840 5.309 4.470 -0.002 0.000 0.293 67 S C -1.178 173.497 174.600 0.124 0.000 1.209 67 S CA -0.480 57.730 58.200 0.016 0.000 0.884 67 S CB 1.584 64.724 63.200 -0.100 0.000 1.244 67 S HN 0.545 nan 8.310 nan 0.000 0.540 68 Y N -1.529 118.770 120.300 -0.001 0.000 2.725 68 Y HA 0.864 5.413 4.550 -0.002 0.000 0.333 68 Y C -1.746 174.163 175.900 0.015 0.000 1.242 68 Y CA -1.563 56.546 58.100 0.015 0.000 1.059 68 Y CB 0.769 39.238 38.460 0.016 0.000 1.306 68 Y HN 0.757 nan 8.280 nan 0.000 0.454 69 I N 1.673 122.386 120.570 0.239 0.000 2.569 69 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 69 I C -1.262 175.000 176.117 0.241 0.000 1.088 69 I CA -0.699 60.659 61.300 0.097 0.000 1.047 69 I CB 1.990 40.003 38.000 0.022 0.000 1.237 69 I HN 0.723 nan 8.210 nan 0.000 0.421 70 c N 5.792 124.468 118.600 0.126 0.000 2.295 70 c HA 0.503 5.072 4.570 -0.002 0.000 0.331 70 c C -0.304 173.808 174.090 0.037 0.000 1.280 70 c CA -0.468 55.971 56.329 0.183 0.000 1.746 70 c CB -0.086 42.523 42.510 0.165 0.000 2.328 70 c HN 0.401 nan 8.230 nan 0.000 0.521 71 F N 2.570 122.545 119.950 0.041 0.000 2.334 71 F HA 0.349 4.875 4.527 -0.002 0.000 0.367 71 F C 0.767 176.583 175.800 0.027 0.000 1.115 71 F CA -0.436 57.582 58.000 0.030 0.000 1.116 71 F CB 0.337 39.350 39.000 0.023 0.000 1.230 71 F HN 0.534 nan 8.300 nan 0.000 0.484 72 c N 3.932 122.616 118.600 0.140 0.000 2.443 72 c HA 0.508 5.077 4.570 -0.002 0.000 0.369 72 c C 0.731 174.909 174.090 0.147 0.000 1.241 72 c CA -1.240 55.163 56.329 0.124 0.000 2.413 72 c CB 0.583 43.167 42.510 0.123 0.000 2.451 72 c HN 0.628 nan 8.230 nan 0.000 0.595 73 L N 2.469 123.796 121.223 0.173 0.000 2.436 73 L HA 0.182 4.521 4.340 -0.002 0.000 0.265 73 L C -1.157 175.838 176.870 0.208 0.000 1.168 73 L CA -1.013 53.943 54.840 0.192 0.000 0.815 73 L CB 0.462 42.661 42.059 0.232 0.000 1.109 73 L HN 0.484 nan 8.230 nan 0.000 0.462 74 P HA -0.273 nan 4.420 nan 0.000 0.220 74 P C 0.721 178.006 177.300 -0.025 0.000 1.155 74 P CA 1.687 64.816 63.100 0.048 0.000 0.880 74 P CB 0.161 31.879 31.700 0.030 0.000 0.790 75 A N -3.020 119.738 122.820 -0.103 0.000 2.276 75 A HA 0.219 4.538 4.320 -0.002 0.000 0.212 75 A C 0.174 177.212 177.584 -0.910 0.000 1.230 75 A CA 0.328 52.079 52.037 -0.476 0.000 0.844 75 A CB -0.914 17.716 19.000 -0.617 0.000 0.860 75 A HN 0.090 nan 8.150 nan 0.000 0.486 76 F N -1.121 118.801 119.950 -0.046 0.000 2.643 76 F HA 0.571 5.097 4.527 -0.002 0.000 0.314 76 F C 0.099 175.879 175.800 -0.032 0.000 1.096 76 F CA -0.818 57.143 58.000 -0.064 0.000 0.953 76 F CB 1.600 40.532 39.000 -0.112 0.000 1.345 76 F HN 0.335 nan 8.300 nan 0.000 0.468 77 E N -0.069 120.230 120.200 0.166 0.000 2.449 77 E HA 0.744 5.093 4.350 -0.002 0.000 0.278 77 E C -0.793 175.856 176.600 0.082 0.000 1.059 77 E CA -1.363 55.089 56.400 0.087 0.000 0.854 77 E CB 2.103 31.827 29.700 0.040 0.000 1.465 77 E HN 1.188 nan 8.360 nan 0.000 0.462 78 G N 0.165 108.991 108.800 0.043 0.000 2.587 78 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.686 78 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.686 78 G C 0.095 175.010 174.900 0.025 0.000 1.236 78 G CA -0.015 45.108 45.100 0.038 0.000 0.820 78 G HN 0.723 nan 8.290 nan 0.000 0.645 79 R N 0.276 120.783 120.500 0.012 0.000 2.119 79 R HA -0.153 4.186 4.340 -0.002 0.000 0.246 79 R C 1.629 177.969 176.300 0.066 0.000 1.146 79 R CA 2.564 58.664 56.100 0.000 0.000 0.962 79 R CB -0.245 30.045 30.300 -0.016 0.000 0.863 79 R HN 0.603 nan 8.270 nan 0.000 0.442 80 N N -1.596 117.155 118.700 0.085 0.000 2.282 80 N HA 0.166 4.905 4.740 -0.002 0.000 0.240 80 N C -0.802 174.738 175.510 0.050 0.000 1.182 80 N CA 0.185 53.298 53.050 0.105 0.000 0.874 80 N CB 0.988 39.538 38.487 0.105 0.000 1.126 80 N HN 0.173 nan 8.380 nan 0.000 0.516 81 c N 1.776 120.407 118.600 0.051 0.000 4.331 81 c HA -0.136 4.433 4.570 -0.002 0.000 0.293 81 c C 2.189 176.295 174.090 0.026 0.000 1.436 81 c CA 0.929 57.282 56.329 0.041 0.000 1.993 81 c CB -2.054 40.439 42.510 -0.029 0.000 1.266 81 c HN 0.644 nan 8.230 nan 0.000 0.795 82 E N 0.294 120.537 120.200 0.072 0.000 2.216 82 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 82 E C 0.434 177.180 176.600 0.244 0.000 0.988 82 E CA 1.053 57.522 56.400 0.115 0.000 0.834 82 E CB -0.357 29.404 29.700 0.102 0.000 0.772 82 E HN 0.672 nan 8.360 nan 0.000 0.479 83 T N 2.652 117.336 114.554 0.217 0.000 2.799 83 T HA 0.152 4.501 4.350 -0.002 0.000 0.296 83 T C -0.774 174.103 174.700 0.295 0.000 0.947 83 T CA -0.140 62.108 62.100 0.247 0.000 1.141 83 T CB 0.064 69.012 68.868 0.134 0.000 0.891 83 T HN 0.154 nan 8.240 nan 0.000 0.533 84 H N 2.455 121.607 119.070 0.136 0.000 2.782 84 H HA 0.238 4.793 4.556 -0.002 0.000 0.285 84 H C 1.232 176.490 175.328 -0.116 0.000 1.093 84 H CA -0.467 55.575 56.048 -0.010 0.000 1.410 84 H CB 0.809 30.600 29.762 0.049 0.000 1.439 84 H HN 0.568 nan 8.280 nan 0.000 0.469 85 K N 1.745 122.052 120.400 -0.155 0.000 2.209 85 K HA -0.129 4.189 4.320 -0.002 0.000 0.204 85 K C 0.662 177.217 176.600 -0.074 0.000 1.048 85 K CA 1.128 57.352 56.287 -0.104 0.000 0.940 85 K CB 0.283 32.693 32.500 -0.150 0.000 0.729 85 K HN 0.603 nan 8.250 nan 0.000 0.451 86 D N 1.031 121.378 120.400 -0.088 0.000 2.312 86 D HA -0.096 4.543 4.640 -0.002 0.000 0.211 86 D C 0.589 176.884 176.300 -0.007 0.000 0.964 86 D CA 0.965 54.939 54.000 -0.044 0.000 0.877 86 D CB 0.052 40.828 40.800 -0.041 0.000 0.924 86 D HN 0.182 nan 8.370 nan 0.000 0.515 87 D N 0.405 120.814 120.400 0.015 0.000 2.342 87 D HA 0.004 4.643 4.640 -0.002 0.000 0.221 87 D C 0.977 177.279 176.300 0.004 0.000 1.101 87 D CA 0.155 54.158 54.000 0.005 0.000 0.837 87 D CB 0.416 41.211 40.800 -0.009 0.000 0.938 87 D HN 0.116 nan 8.370 nan 0.000 0.508 88 Q N 0.263 120.064 119.800 0.001 0.000 2.188 88 Q HA 0.115 4.454 4.340 -0.002 0.000 0.212 88 Q C 0.495 176.492 176.000 -0.006 0.000 0.846 88 Q CA -0.328 55.474 55.803 -0.001 0.000 0.989 88 Q CB 0.480 29.217 28.738 -0.002 0.000 1.114 88 Q HN 0.132 nan 8.270 nan 0.000 0.488 89 L N 2.742 123.961 121.223 -0.006 0.000 2.376 89 L HA 0.219 4.558 4.340 -0.002 0.000 0.250 89 L C -0.130 176.736 176.870 -0.006 0.000 1.335 89 L CA 0.025 54.862 54.840 -0.005 0.000 1.214 89 L CB -0.787 41.271 42.059 -0.002 0.000 1.395 89 L HN 0.090 nan 8.230 nan 0.000 0.424 90 I N -2.872 117.692 120.570 -0.009 0.000 2.846 90 I HA 0.323 4.492 4.170 -0.002 0.000 0.307 90 I C 1.091 177.198 176.117 -0.018 0.000 1.053 90 I CA -0.997 60.294 61.300 -0.016 0.000 1.050 90 I CB 1.353 39.344 38.000 -0.015 0.000 1.239 90 I HN -0.005 nan 8.210 nan 0.000 0.439 91 c N 1.863 120.446 118.600 -0.028 0.000 2.411 91 c HA -0.134 4.435 4.570 -0.002 0.000 0.279 91 c C 2.620 176.700 174.090 -0.017 0.000 1.288 91 c CA 1.051 57.365 56.329 -0.025 0.000 1.764 91 c CB -0.907 41.579 42.510 -0.039 0.000 1.974 91 c HN 0.767 nan 8.230 nan 0.000 0.498 92 V N 1.734 121.637 119.914 -0.018 0.000 2.970 92 V HA 0.011 4.130 4.120 -0.002 0.000 0.260 92 V C 0.741 176.829 176.094 -0.010 0.000 1.100 92 V CA 1.476 63.768 62.300 -0.014 0.000 1.122 92 V CB -0.607 31.208 31.823 -0.014 0.000 0.721 92 V HN 0.600 nan 8.190 nan 0.000 0.483 93 N N 2.002 120.696 118.700 -0.010 0.000 2.521 93 N HA 0.116 4.854 4.740 -0.002 0.000 0.236 93 N C 0.063 175.569 175.510 -0.008 0.000 1.067 93 N CA 0.024 53.069 53.050 -0.008 0.000 0.939 93 N CB -0.187 38.295 38.487 -0.008 0.000 1.201 93 N HN 0.327 nan 8.380 nan 0.000 0.511 94 E N 2.058 122.254 120.200 -0.007 0.000 2.269 94 E HA -0.329 4.019 4.350 -0.002 0.000 0.223 94 E C -0.127 176.471 176.600 -0.004 0.000 1.244 94 E CA 0.504 56.901 56.400 -0.006 0.000 0.713 94 E CB -1.605 28.091 29.700 -0.007 0.000 1.178 94 E HN 0.837 nan 8.360 nan 0.000 0.370 95 N N -0.925 117.774 118.700 -0.002 0.000 2.708 95 N HA -0.270 4.469 4.740 -0.002 0.000 0.251 95 N C 0.670 176.180 175.510 0.001 0.000 1.123 95 N CA 2.393 55.445 53.050 0.003 0.000 0.739 95 N CB -1.086 37.407 38.487 0.009 0.000 1.113 95 N HN 0.843 nan 8.380 nan 0.000 0.561 96 G N -1.611 107.186 108.800 -0.004 0.000 2.203 96 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.263 96 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.263 96 G C 1.482 176.381 174.900 -0.002 0.000 1.012 96 G CA 1.071 46.169 45.100 -0.005 0.000 0.749 96 G HN 1.727 nan 8.290 nan 0.000 0.512 97 G N -2.478 106.319 108.800 -0.004 0.000 2.168 97 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.263 97 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.263 97 G C 0.768 175.665 174.900 -0.005 0.000 0.977 97 G CA 0.835 45.932 45.100 -0.005 0.000 0.659 97 G HN 1.578 nan 8.290 nan 0.000 0.533 98 c N 0.067 118.666 118.600 -0.001 0.000 2.605 98 c HA 0.473 5.042 4.570 -0.002 0.000 0.404 98 c C 1.943 176.022 174.090 -0.019 0.000 1.284 98 c CA 0.434 56.762 56.329 -0.002 0.000 2.199 98 c CB 1.227 43.746 42.510 0.015 0.000 2.647 98 c HN 0.673 nan 8.230 nan 0.000 0.604 99 E N 0.655 120.831 120.200 -0.039 0.000 2.112 99 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 99 E C 1.448 177.984 176.600 -0.107 0.000 0.979 99 E CA 1.356 57.715 56.400 -0.068 0.000 0.814 99 E CB 0.239 29.892 29.700 -0.079 0.000 0.762 99 E HN 0.793 nan 8.360 nan 0.000 0.460 100 Q N -1.308 118.411 119.800 -0.135 0.000 2.160 100 Q HA 0.152 4.491 4.340 -0.002 0.000 0.166 100 Q C -0.345 175.642 176.000 -0.022 0.000 0.592 100 Q CA -0.417 55.253 55.803 -0.222 0.000 0.711 100 Q CB 0.334 28.767 28.738 -0.508 0.000 1.157 100 Q HN 0.086 nan 8.270 nan 0.000 0.463 101 Y N 0.178 120.459 120.300 -0.031 0.000 2.320 101 Y HA 0.400 4.949 4.550 -0.002 0.000 0.324 101 Y C -0.099 175.787 175.900 -0.024 0.000 1.190 101 Y CA -1.924 56.163 58.100 -0.022 0.000 1.215 101 Y CB 1.132 39.584 38.460 -0.014 0.000 1.221 101 Y HN 0.288 nan 8.280 nan 0.000 0.486 102 c N 1.618 120.302 118.600 0.140 0.000 2.547 102 c HA 0.826 5.395 4.570 -0.002 0.000 0.313 102 c C -0.780 173.296 174.090 -0.024 0.000 1.191 102 c CA -0.323 56.031 56.329 0.042 0.000 1.474 102 c CB 0.374 42.894 42.510 0.018 0.000 2.081 102 c HN 0.813 nan 8.230 nan 0.000 0.476 103 S N 4.391 120.044 115.700 -0.077 0.000 2.605 103 S HA 0.423 4.892 4.470 -0.002 0.000 0.308 103 S C -1.115 173.247 174.600 -0.397 0.000 1.113 103 S CA -0.475 57.595 58.200 -0.217 0.000 1.049 103 S CB 1.067 64.144 63.200 -0.204 0.000 1.001 103 S HN 0.812 nan 8.310 nan 0.000 0.480 104 D N 2.113 122.301 120.400 -0.353 0.000 2.313 104 D HA 0.260 4.899 4.640 -0.002 0.000 0.247 104 D C -0.428 175.582 176.300 -0.484 0.000 1.094 104 D CA 0.179 54.003 54.000 -0.293 0.000 0.925 104 D CB 0.548 41.265 40.800 -0.138 0.000 1.188 104 D HN 0.503 nan 8.370 nan 0.000 0.430 105 H N 0.454 119.523 119.070 -0.002 0.000 3.239 105 H HA 0.137 4.692 4.556 -0.002 0.000 0.320 105 H C -0.198 175.128 175.328 -0.003 0.000 1.074 105 H CA -0.500 55.547 56.048 -0.002 0.000 1.553 105 H CB 0.826 30.588 29.762 -0.000 0.000 1.752 105 H HN 0.246 nan 8.280 nan 0.000 0.513 106 T N -1.025 113.588 114.554 0.099 0.000 2.940 106 T HA 0.309 4.658 4.350 -0.002 0.000 0.309 106 T C 1.483 176.215 174.700 0.052 0.000 1.056 106 T CA 0.612 62.745 62.100 0.055 0.000 1.137 106 T CB 1.108 69.996 68.868 0.033 0.000 0.976 106 T HN 0.835 nan 8.240 nan 0.000 0.547 107 G N 1.943 110.762 108.800 0.033 0.000 2.304 107 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.252 107 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.252 107 G C 0.312 175.226 174.900 0.023 0.000 1.014 107 G CA 0.342 45.455 45.100 0.022 0.000 0.619 107 G HN 1.117 nan 8.290 nan 0.000 0.525 108 T N -0.128 114.452 114.554 0.044 0.000 2.883 108 T HA 0.539 4.888 4.350 -0.002 0.000 0.296 108 T C -0.228 174.516 174.700 0.073 0.000 1.117 108 T CA -0.186 61.940 62.100 0.042 0.000 1.006 108 T CB 2.210 71.087 68.868 0.015 0.000 1.191 108 T HN 0.510 nan 8.240 nan 0.000 0.508 109 K N 1.493 121.928 120.400 0.059 0.000 2.436 109 K HA 0.184 4.503 4.320 -0.002 0.000 0.275 109 K C 0.519 177.191 176.600 0.121 0.000 0.999 109 K CA -0.443 55.883 56.287 0.066 0.000 0.980 109 K CB 0.499 33.026 32.500 0.045 0.000 0.919 109 K HN 0.533 nan 8.250 nan 0.000 0.484 110 R N 1.485 122.035 120.500 0.083 0.000 2.827 110 R HA 0.107 4.446 4.340 -0.002 0.000 0.269 110 R C -0.809 175.560 176.300 0.114 0.000 1.048 110 R CA -0.077 56.063 56.100 0.066 0.000 1.173 110 R CB 0.421 30.718 30.300 -0.004 0.000 1.070 110 R HN 0.583 nan 8.270 nan 0.000 0.498 111 S N -0.278 115.490 115.700 0.114 0.000 2.568 111 S HA 0.651 5.119 4.470 -0.002 0.000 0.293 111 S C -0.615 174.027 174.600 0.070 0.000 1.089 111 S CA -1.030 57.246 58.200 0.127 0.000 0.945 111 S CB 1.076 64.416 63.200 0.234 0.000 1.077 111 S HN 0.671 nan 8.310 nan 0.000 0.485 112 c N 1.577 120.216 118.600 0.065 0.000 2.391 112 c HA 0.851 5.420 4.570 -0.002 0.000 0.339 112 c C 0.613 174.745 174.090 0.070 0.000 1.205 112 c CA -0.645 55.718 56.329 0.056 0.000 1.937 112 c CB 0.968 43.497 42.510 0.032 0.000 2.341 112 c HN 1.012 nan 8.230 nan 0.000 0.516 113 R N 0.105 120.658 120.500 0.088 0.000 2.885 113 R HA 0.811 5.150 4.340 -0.002 0.000 0.260 113 R C -1.475 174.833 176.300 0.013 0.000 1.107 113 R CA -0.382 55.776 56.100 0.096 0.000 0.978 113 R CB 1.334 31.740 30.300 0.175 0.000 1.227 113 R HN 0.751 nan 8.270 nan 0.000 0.473 114 c N -0.496 118.096 118.600 -0.012 0.000 3.080 114 c HA 0.452 5.021 4.570 -0.002 0.000 0.307 114 c C -0.265 173.732 174.090 -0.156 0.000 1.311 114 c CA -0.886 55.334 56.329 -0.182 0.000 1.533 114 c CB 1.511 43.995 42.510 -0.043 0.000 1.970 114 c HN 0.701 nan 8.230 nan 0.000 0.467 115 H N 0.920 119.750 119.070 -0.400 0.000 2.671 115 H HA 0.209 4.764 4.556 -0.001 0.000 0.372 115 H C -0.139 175.266 175.328 0.128 0.000 1.227 115 H CA 0.524 56.502 56.048 -0.116 0.000 1.426 115 H CB 0.739 30.395 29.762 -0.178 0.000 1.480 115 H HN 0.684 nan 8.280 nan 0.000 0.611 116 E N 0.148 120.371 120.200 0.039 0.000 2.415 116 E HA 0.251 4.600 4.350 -0.002 0.000 0.262 116 E C 1.121 177.947 176.600 0.375 0.000 1.038 116 E CA 1.060 57.559 56.400 0.166 0.000 0.921 116 E CB 0.203 29.937 29.700 0.057 0.000 0.950 116 E HN 0.834 nan 8.360 nan 0.000 0.438 117 G N 0.648 109.552 108.800 0.174 0.000 2.194 117 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.236 117 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.236 117 G C -0.424 174.372 174.900 -0.174 0.000 0.987 117 G CA -0.060 45.043 45.100 0.005 0.000 0.635 117 G HN 0.366 nan 8.290 nan 0.000 0.520 118 Y N 0.578 120.902 120.300 0.040 0.000 2.634 118 Y HA 0.713 5.262 4.550 -0.002 0.000 0.340 118 Y C 0.454 176.354 175.900 0.001 0.000 1.058 118 Y CA -0.431 57.673 58.100 0.006 0.000 1.081 118 Y CB 2.285 40.736 38.460 -0.015 0.000 1.295 118 Y HN 0.579 nan 8.280 nan 0.000 0.487 119 S N 0.644 116.446 115.700 0.170 0.000 2.546 119 S HA 0.597 5.066 4.470 -0.002 0.000 0.274 119 S C -1.682 172.961 174.600 0.071 0.000 1.121 119 S CA -0.865 57.390 58.200 0.091 0.000 0.887 119 S CB 1.697 64.929 63.200 0.053 0.000 1.094 119 S HN 0.613 nan 8.310 nan 0.000 0.474 120 L N 2.795 124.046 121.223 0.047 0.000 2.410 120 L HA 0.441 4.779 4.340 -0.002 0.000 0.273 120 L C -0.287 176.600 176.870 0.027 0.000 1.152 120 L CA -0.158 54.701 54.840 0.032 0.000 0.855 120 L CB -0.010 42.067 42.059 0.029 0.000 1.129 120 L HN 0.772 nan 8.230 nan 0.000 0.463 121 L N 4.329 125.566 121.223 0.022 0.000 2.482 121 L HA 0.291 4.630 4.340 -0.002 0.000 0.242 121 L C 1.605 178.484 176.870 0.014 0.000 1.210 121 L CA 0.035 54.886 54.840 0.018 0.000 0.819 121 L CB 0.363 42.431 42.059 0.015 0.000 1.203 121 L HN 0.822 nan 8.230 nan 0.000 0.495 122 A N 0.159 122.986 122.820 0.011 0.000 2.119 122 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 122 A C 1.479 179.068 177.584 0.009 0.000 1.153 122 A CA 1.192 53.235 52.037 0.010 0.000 0.692 122 A CB -0.617 18.387 19.000 0.008 0.000 0.799 122 A HN 0.881 nan 8.150 nan 0.000 0.458 123 D N -1.297 119.108 120.400 0.008 0.000 2.363 123 D HA 0.147 4.786 4.640 -0.002 0.000 0.226 123 D C 1.251 177.556 176.300 0.009 0.000 1.020 123 D CA 0.877 54.881 54.000 0.007 0.000 0.892 123 D CB -0.862 39.941 40.800 0.005 0.000 0.900 123 D HN 0.653 nan 8.370 nan 0.000 0.531 124 G N 0.151 108.958 108.800 0.012 0.000 2.196 124 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.268 124 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.268 124 G C 0.970 175.879 174.900 0.015 0.000 0.975 124 G CA 1.451 46.560 45.100 0.016 0.000 0.648 124 G HN 1.017 nan 8.290 nan 0.000 0.538 125 V N -4.566 115.353 119.914 0.008 0.000 3.359 125 V HA 0.592 4.711 4.120 -0.002 0.000 0.270 125 V C 0.883 176.972 176.094 -0.010 0.000 1.583 125 V CA 0.989 63.289 62.300 0.002 0.000 1.019 125 V CB 0.615 32.438 31.823 -0.000 0.000 0.831 125 V HN 0.344 nan 8.190 nan 0.000 0.426 126 S N 0.549 116.245 115.700 -0.006 0.000 2.585 126 S HA 0.647 5.116 4.470 -0.002 0.000 0.277 126 S C -0.301 174.296 174.600 -0.005 0.000 1.241 126 S CA -0.174 58.020 58.200 -0.011 0.000 1.041 126 S CB 1.406 64.606 63.200 -0.001 0.000 0.987 126 S HN 0.624 nan 8.310 nan 0.000 0.512 127 c N 1.852 120.443 118.600 -0.015 0.000 2.417 127 c HA 0.805 5.374 4.570 -0.002 0.000 0.324 127 c C 0.603 174.766 174.090 0.121 0.000 1.240 127 c CA -0.668 55.674 56.329 0.021 0.000 1.632 127 c CB 1.104 43.555 42.510 -0.099 0.000 2.241 127 c HN 0.827 nan 8.230 nan 0.000 0.499 128 T N 3.236 117.895 114.554 0.174 0.000 2.893 128 T HA 0.555 4.903 4.350 -0.002 0.000 0.291 128 T C -2.883 171.899 174.700 0.137 0.000 1.028 128 T CA -1.449 60.747 62.100 0.160 0.000 0.995 128 T CB 1.462 70.367 68.868 0.061 0.000 1.051 128 T HN 0.356 nan 8.240 nan 0.000 0.470 129 P HA 0.169 nan 4.420 nan 0.000 0.268 129 P C 0.429 177.615 177.300 -0.190 0.000 1.205 129 P CA 0.017 62.917 63.100 -0.332 0.000 0.771 129 P CB 0.531 32.040 31.700 -0.318 0.000 0.858 130 T N -1.298 113.131 114.554 -0.208 0.000 3.040 130 T HA 0.344 4.693 4.350 -0.002 0.000 0.266 130 T C 0.374 175.006 174.700 -0.113 0.000 1.005 130 T CA -0.153 61.880 62.100 -0.111 0.000 0.906 130 T CB -0.519 68.314 68.868 -0.058 0.000 1.082 130 T HN 0.251 nan 8.240 nan 0.000 0.531 131 V N -2.273 117.544 119.914 -0.161 0.000 3.141 131 V HA 0.605 4.724 4.120 -0.002 0.000 0.312 131 V C 1.166 177.152 176.094 -0.180 0.000 1.157 131 V CA -0.953 61.269 62.300 -0.129 0.000 1.041 131 V CB 1.975 33.744 31.823 -0.090 0.000 1.071 131 V HN 0.134 nan 8.190 nan 0.000 0.441 132 E N 0.203 120.287 120.200 -0.192 0.000 2.072 132 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 132 E C -0.274 175.984 176.600 -0.570 0.000 0.985 132 E CA 1.313 57.483 56.400 -0.384 0.000 0.801 132 E CB 0.050 29.495 29.700 -0.425 0.000 0.750 132 E HN 0.755 nan 8.360 nan 0.000 0.452 133 Y N 1.623 121.880 120.300 -0.072 0.000 2.837 133 Y HA 0.329 4.879 4.550 -0.000 0.000 0.356 133 Y C -2.133 173.712 175.900 -0.092 0.000 1.035 133 Y CA -2.722 55.337 58.100 -0.067 0.000 1.165 133 Y CB 0.908 39.345 38.460 -0.039 0.000 1.147 133 Y HN 0.089 nan 8.280 nan 0.000 0.628 134 P HA 0.120 nan 4.420 nan 0.000 0.272 134 P C 0.174 177.477 177.300 0.005 0.000 1.230 134 P CA -0.296 62.703 63.100 -0.168 0.000 0.788 134 P CB 1.152 32.490 31.700 -0.603 0.000 0.949 135 C N -1.082 118.245 119.300 0.045 0.000 2.700 135 C HA 0.590 5.049 4.460 -0.002 0.000 0.397 135 C C 1.625 176.657 174.990 0.069 0.000 1.301 135 C CA 0.472 59.511 59.018 0.034 0.000 2.219 135 C CB -0.914 26.788 27.740 -0.063 0.000 2.699 135 C HN 0.991 nan 8.230 nan 0.000 0.669 136 G N 1.318 110.131 108.800 0.021 0.000 2.168 136 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.257 136 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.257 136 G C -0.189 174.743 174.900 0.054 0.000 0.997 136 G CA 0.601 45.712 45.100 0.018 0.000 0.708 136 G HN 0.887 nan 8.290 nan 0.000 0.520 137 K N -0.322 120.123 120.400 0.075 0.000 2.375 137 K HA 0.641 4.960 4.320 -0.002 0.000 0.249 137 K C -0.023 176.615 176.600 0.063 0.000 0.942 137 K CA -0.903 55.429 56.287 0.075 0.000 0.806 137 K CB 1.893 34.449 32.500 0.094 0.000 1.227 137 K HN 0.168 nan 8.250 nan 0.000 0.430 138 I N 4.426 125.026 120.570 0.051 0.000 2.347 138 I HA 0.155 4.324 4.170 -0.002 0.000 0.283 138 I C -1.586 174.565 176.117 0.056 0.000 1.058 138 I CA -2.163 59.165 61.300 0.046 0.000 1.202 138 I CB 1.300 39.317 38.000 0.028 0.000 1.386 138 I HN 0.235 nan 8.210 nan 0.000 0.475 139 P HA -0.245 nan 4.420 nan 0.000 0.214 139 P C 1.741 179.081 177.300 0.067 0.000 1.169 139 P CA 1.693 64.858 63.100 0.109 0.000 0.908 139 P CB 0.019 31.840 31.700 0.203 0.000 0.791 140 I N -4.664 115.937 120.570 0.051 0.000 2.953 140 I HA -0.133 4.036 4.170 -0.002 0.000 0.271 140 I C 1.510 177.642 176.117 0.025 0.000 1.286 140 I CA 1.522 62.842 61.300 0.034 0.000 1.449 140 I CB -0.697 37.316 38.000 0.022 0.000 1.086 140 I HN -0.044 nan 8.210 nan 0.000 0.483 141 L N -0.391 120.848 121.223 0.026 0.000 2.577 141 L HA 0.284 4.623 4.340 -0.002 0.000 0.225 141 L C 1.404 178.285 176.870 0.018 0.000 1.053 141 L CA -0.097 54.754 54.840 0.019 0.000 0.866 141 L CB -0.150 41.919 42.059 0.017 0.000 1.132 141 L HN 0.120 nan 8.230 nan 0.000 0.486 142 E N 0.000 120.213 120.200 0.022 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.410 56.400 0.016 0.000 0.976 142 E CB 0.000 29.710 29.700 0.016 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440