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 2aei_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 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.081 52.037 0.073 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 N N 0.331 119.054 118.700 0.039 0.000 2.372 2 N HA 0.715 5.454 4.740 -0.002 0.000 0.285 2 N C -0.249 175.274 175.510 0.021 0.000 1.008 2 N CA 0.345 53.409 53.050 0.023 0.000 0.880 2 N CB 1.910 40.408 38.487 0.019 0.000 1.239 2 N HN 1.076 nan 8.380 nan 0.000 0.484 3 A N 1.120 123.949 122.820 0.014 0.000 2.313 3 A HA 0.787 5.106 4.320 -0.002 0.000 0.323 3 A C 1.409 178.998 177.584 0.007 0.000 1.133 3 A CA -0.480 51.565 52.037 0.012 0.000 0.847 3 A CB -0.399 18.608 19.000 0.012 0.000 1.308 3 A HN 0.470 nan 8.150 nan 0.000 0.475 4 F N -0.164 119.790 119.950 0.006 0.000 2.067 4 F HA -0.043 4.483 4.527 -0.002 0.000 0.295 4 F C 0.952 176.753 175.800 0.000 0.000 1.142 4 F CA 2.151 60.153 58.000 0.004 0.000 1.230 4 F CB -1.265 37.737 39.000 0.003 0.000 0.941 4 F HN 0.471 nan 8.300 nan 0.000 0.518 9 R N 1.877 122.361 120.500 -0.027 0.000 2.368 9 R HA 0.609 4.948 4.340 -0.002 0.000 0.302 9 R C -2.082 174.192 176.300 -0.043 0.000 1.002 9 R CA -1.570 54.511 56.100 -0.032 0.000 0.929 9 R CB 0.084 30.367 30.300 -0.029 0.000 1.073 9 R HN -0.051 nan 8.270 nan 0.000 0.464 10 P HA 0.008 nan 4.420 nan 0.000 0.269 10 P C 0.130 177.383 177.300 -0.079 0.000 1.209 10 P CA -0.251 62.809 63.100 -0.066 0.000 0.776 10 P CB 0.504 32.164 31.700 -0.067 0.000 0.876 11 G N 0.958 109.698 108.800 -0.100 0.000 2.647 11 G HA2 0.300 4.259 3.960 -0.002 0.000 0.234 11 G HA3 0.300 4.259 3.960 -0.002 0.000 0.234 11 G C -0.430 174.389 174.900 -0.135 0.000 1.252 11 G CA -0.104 44.925 45.100 -0.119 0.000 0.846 11 G HN 0.616 nan 8.290 nan 0.000 0.589 12 S N 0.650 116.273 115.700 -0.128 0.000 2.614 12 S HA 0.431 4.900 4.470 -0.002 0.000 0.275 12 S C 0.063 174.588 174.600 -0.126 0.000 1.161 12 S CA -0.820 57.306 58.200 -0.124 0.000 0.969 12 S CB 0.726 63.882 63.200 -0.075 0.000 1.059 12 S HN 0.572 nan 8.310 nan 0.000 0.482 22 c N 1.291 120.097 118.600 0.343 0.000 2.345 22 c HA 0.967 5.536 4.570 -0.002 0.000 0.369 22 c C 1.007 175.339 174.090 0.404 0.000 1.273 22 c CA 0.159 56.649 56.329 0.269 0.000 2.310 22 c CB 0.808 43.417 42.510 0.164 0.000 2.219 22 c HN 0.858 nan 8.230 nan 0.000 0.587 23 S N 0.223 116.076 115.700 0.255 0.000 2.758 23 S HA 0.641 5.110 4.470 -0.002 0.000 0.292 23 S C -0.429 174.112 174.600 -0.097 0.000 1.131 23 S CA -0.547 57.795 58.200 0.238 0.000 0.997 23 S CB 0.621 63.891 63.200 0.116 0.000 1.111 23 S HN 0.965 nan 8.310 nan 0.000 0.552 31 F N 3.109 122.934 119.950 -0.208 0.000 2.408 31 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 31 F C 1.740 177.475 175.800 -0.108 0.000 1.090 31 F CA 1.214 59.123 58.000 -0.151 0.000 1.427 31 F CB -0.181 38.735 39.000 -0.141 0.000 1.070 31 F HN 0.093 nan 8.300 nan 0.000 0.549 32 K N -0.749 119.667 120.400 0.025 0.000 9.127 32 K HA -0.345 3.974 4.320 -0.002 0.000 0.501 32 K C 0.315 176.920 176.600 0.009 0.000 0.371 32 K CA 1.993 58.273 56.287 -0.012 0.000 1.951 32 K CB -1.926 30.559 32.500 -0.025 0.000 0.721 32 K HN 0.490 nan 8.250 nan 0.000 1.023 33 D N 1.042 121.470 120.400 0.046 0.000 2.389 33 D HA 0.448 5.087 4.640 -0.002 0.000 0.247 33 D C 0.396 176.726 176.300 0.050 0.000 1.128 33 D CA 0.626 54.653 54.000 0.045 0.000 0.884 33 D CB 0.983 41.817 40.800 0.056 0.000 1.194 33 D HN 0.444 nan 8.370 nan 0.000 0.441 37 T N 2.032 116.562 114.554 -0.040 0.000 2.857 37 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 37 T C 1.495 176.318 174.700 0.204 0.000 1.048 37 T CA 0.900 62.975 62.100 -0.042 0.000 1.139 37 T CB 0.045 68.868 68.868 -0.075 0.000 0.874 37 T HN 0.034 nan 8.240 nan 0.000 0.455 38 K N 1.582 122.109 120.400 0.212 0.000 1.985 38 K HA 0.052 4.371 4.320 -0.002 0.000 0.210 38 K C 2.273 178.979 176.600 0.176 0.000 1.047 38 K CA 0.896 57.327 56.287 0.240 0.000 0.932 38 K CB -1.221 31.366 32.500 0.145 0.000 0.716 38 K HN 0.279 nan 8.250 nan 0.000 0.439 39 L N 0.509 121.787 121.223 0.091 0.000 2.051 39 L HA -0.237 4.102 4.340 -0.002 0.000 0.214 39 L C 2.538 179.442 176.870 0.057 0.000 1.076 39 L CA 1.532 56.406 54.840 0.057 0.000 0.758 39 L CB -0.274 41.807 42.059 0.037 0.000 0.890 39 L HN 0.109 nan 8.230 nan 0.000 0.433 40 F N -1.136 118.725 119.950 -0.148 0.000 2.113 40 F HA -0.261 4.265 4.527 -0.002 0.000 0.297 40 F C 2.213 178.074 175.800 0.102 0.000 1.103 40 F CA 1.472 59.376 58.000 -0.160 0.000 1.248 40 F CB -0.727 37.854 39.000 -0.698 0.000 0.999 40 F HN 0.172 nan 8.300 nan 0.000 0.475 41 W N 2.592 123.736 121.300 -0.260 0.000 2.358 41 W HA -0.197 4.462 4.660 -0.002 0.000 0.303 41 W C 2.393 178.830 176.519 -0.137 0.000 1.208 41 W CA 2.216 59.436 57.345 -0.208 0.000 1.274 41 W CB -0.321 29.246 29.460 0.178 0.000 1.138 41 W HN 0.277 nan 8.180 nan 0.000 0.515 42 I N -1.011 119.568 120.570 0.014 0.000 2.399 42 I HA -0.272 3.897 4.170 -0.002 0.000 0.254 42 I C 1.683 177.705 176.117 -0.159 0.000 1.146 42 I CA 1.923 63.187 61.300 -0.060 0.000 1.412 42 I CB -0.764 37.233 38.000 -0.004 0.000 1.076 42 I HN -0.244 nan 8.210 nan 0.000 0.432 43 S N -0.587 114.993 115.700 -0.201 0.000 2.483 43 S HA 0.034 4.503 4.470 -0.002 0.000 0.221 43 S C 1.681 176.083 174.600 -0.330 0.000 1.030 43 S CA 0.075 58.152 58.200 -0.204 0.000 0.925 43 S CB -0.376 62.755 63.200 -0.116 0.000 0.795 43 S HN 0.579 nan 8.310 nan 0.000 0.511 44 Y N 3.168 123.057 120.300 -0.685 0.000 2.373 44 Y HA -0.080 4.469 4.550 -0.002 0.000 0.293 44 Y C 2.390 177.794 175.900 -0.827 0.000 1.129 44 Y CA 1.234 58.829 58.100 -0.842 0.000 1.226 44 Y CB -0.006 37.625 38.460 -1.381 0.000 1.000 44 Y HN 0.360 nan 8.280 nan 0.000 0.549 45 S N -2.134 113.067 115.700 -0.830 0.000 2.499 45 S HA 0.036 4.505 4.470 -0.002 0.000 0.225 45 S C 0.575 174.950 174.600 -0.375 0.000 1.050 45 S CA 0.292 58.090 58.200 -0.670 0.000 0.928 45 S CB -0.156 62.614 63.200 -0.716 0.000 0.803 45 S HN 0.250 nan 8.310 nan 0.000 0.506 46 D N 3.606 123.826 120.400 -0.300 0.000 2.848 46 D HA 0.433 5.072 4.640 -0.002 0.000 0.232 46 D C 1.258 177.457 176.300 -0.168 0.000 1.107 46 D CA 0.356 54.246 54.000 -0.184 0.000 1.020 46 D CB -0.666 40.052 40.800 -0.135 0.000 1.148 46 D HN 0.514 nan 8.370 nan 0.000 0.453 47 G N 0.848 109.530 108.800 -0.195 0.000 3.698 47 G HA2 -0.283 3.676 3.960 -0.002 0.000 1.021 47 G HA3 -0.283 3.676 3.960 -0.002 0.000 1.021 47 G C 0.179 175.009 174.900 -0.116 0.000 1.334 47 G CA -0.322 44.675 45.100 -0.172 0.000 1.281 47 G HN 0.396 nan 8.290 nan 0.000 0.770 48 D N 0.087 120.425 120.400 -0.104 0.000 2.456 48 D HA 0.226 4.865 4.640 -0.002 0.000 0.219 48 D C 1.276 177.545 176.300 -0.051 0.000 1.126 48 D CA -0.400 53.558 54.000 -0.071 0.000 0.890 48 D CB 0.669 41.422 40.800 -0.079 0.000 1.025 48 D HN 0.254 nan 8.370 nan 0.000 0.511 49 Q N 1.269 121.063 119.800 -0.009 0.000 2.291 49 Q HA -0.084 4.255 4.340 -0.002 0.000 0.206 49 Q C 1.891 177.827 176.000 -0.106 0.000 0.976 49 Q CA 0.959 56.773 55.803 0.018 0.000 0.875 49 Q CB -0.228 28.629 28.738 0.198 0.000 0.927 49 Q HN 0.570 nan 8.270 nan 0.000 0.450 50 c N -0.203 118.330 118.600 -0.112 0.000 2.491 50 c HA 0.141 4.710 4.570 -0.002 0.000 0.277 50 c C 2.437 176.434 174.090 -0.155 0.000 1.455 50 c CA 0.055 56.268 56.329 -0.193 0.000 1.758 50 c CB -1.464 40.980 42.510 -0.110 0.000 1.745 50 c HN 0.569 nan 8.230 nan 0.000 0.558 51 A N 1.719 124.471 122.820 -0.113 0.000 1.902 51 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 51 A C 2.273 179.800 177.584 -0.094 0.000 1.181 51 A CA 2.189 54.171 52.037 -0.090 0.000 0.623 51 A CB -0.790 18.166 19.000 -0.073 0.000 0.818 51 A HN 0.690 nan 8.150 nan 0.000 0.443 52 S N -0.802 114.833 115.700 -0.109 0.000 2.603 52 S HA 0.082 4.551 4.470 -0.002 0.000 0.229 52 S C 0.782 175.311 174.600 -0.119 0.000 0.972 52 S CA 0.985 59.126 58.200 -0.098 0.000 0.935 52 S CB -0.778 62.369 63.200 -0.089 0.000 0.769 52 S HN 1.529 nan 8.310 nan 0.000 0.536 53 S N 2.444 118.054 115.700 -0.149 0.000 3.572 53 S HA -0.061 4.408 4.470 -0.002 0.000 0.394 53 S C -0.820 173.677 174.600 -0.171 0.000 0.923 53 S CA 0.513 58.624 58.200 -0.148 0.000 1.291 53 S CB -0.901 62.240 63.200 -0.098 0.000 0.914 53 S HN 0.676 nan 8.310 nan 0.000 0.545 54 P HA 0.236 nan 4.420 nan 0.000 0.240 54 P C 0.131 177.335 177.300 -0.161 0.000 1.190 54 P CA 0.128 63.075 63.100 -0.254 0.000 0.781 54 P CB -0.286 31.135 31.700 -0.464 0.000 0.931 55 c N 2.204 120.712 118.600 -0.155 0.000 2.322 55 c HA 0.344 4.913 4.570 -0.002 0.000 0.343 55 c C 1.058 175.096 174.090 -0.087 0.000 1.190 55 c CA -0.668 55.621 56.329 -0.066 0.000 1.704 55 c CB -1.145 41.352 42.510 -0.021 0.000 2.293 55 c HN 0.301 nan 8.230 nan 0.000 0.523 56 Q N 1.454 121.200 119.800 -0.091 0.000 2.397 56 Q HA 0.150 4.489 4.340 -0.002 0.000 0.193 56 Q C 0.724 176.559 176.000 -0.274 0.000 1.083 56 Q CA -0.294 55.423 55.803 -0.142 0.000 1.108 56 Q CB 0.251 28.927 28.738 -0.104 0.000 1.172 56 Q HN 0.760 nan 8.270 nan 0.000 0.617 57 N N -0.617 117.850 118.700 -0.388 0.000 2.628 57 N HA -0.306 4.433 4.740 -0.002 0.000 0.247 57 N C 0.347 175.479 175.510 -0.630 0.000 1.157 57 N CA 0.518 53.129 53.050 -0.732 0.000 0.729 57 N CB -0.908 36.589 38.487 -1.651 0.000 1.083 57 N HN 0.890 nan 8.380 nan 0.000 0.554 58 G N -2.852 105.759 108.800 -0.316 0.000 2.201 58 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.212 58 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.212 58 G C 0.421 175.258 174.900 -0.106 0.000 0.994 58 G CA -0.091 44.898 45.100 -0.185 0.000 0.644 58 G HN 0.730 nan 8.290 nan 0.000 0.508 59 G N 0.290 109.025 108.800 -0.107 0.000 2.544 59 G HA2 0.501 4.460 3.960 -0.002 0.000 0.242 59 G HA3 0.501 4.460 3.960 -0.002 0.000 0.242 59 G C 0.264 175.176 174.900 0.019 0.000 1.247 59 G CA 0.929 46.026 45.100 -0.005 0.000 0.840 59 G HN 0.846 nan 8.290 nan 0.000 0.578 60 S N -1.132 114.621 115.700 0.088 0.000 2.608 60 S HA 0.449 4.918 4.470 -0.002 0.000 0.291 60 S C -0.414 174.279 174.600 0.155 0.000 1.146 60 S CA -0.558 57.682 58.200 0.067 0.000 1.043 60 S CB 1.643 64.848 63.200 0.008 0.000 1.037 60 S HN 0.791 nan 8.310 nan 0.000 0.520 61 c N 2.909 121.562 118.600 0.088 0.000 2.369 61 c HA 0.667 5.236 4.570 -0.002 0.000 0.322 61 c C -0.350 173.822 174.090 0.135 0.000 1.258 61 c CA -0.830 55.576 56.329 0.128 0.000 1.487 61 c CB -0.071 42.420 42.510 -0.033 0.000 2.165 61 c HN 0.983 nan 8.230 nan 0.000 0.483 62 K N 4.611 125.164 120.400 0.254 0.000 2.281 62 K HA 0.393 4.712 4.320 -0.002 0.000 0.272 62 K C -0.074 176.635 176.600 0.182 0.000 1.048 62 K CA -0.163 56.241 56.287 0.195 0.000 0.898 62 K CB 0.584 33.259 32.500 0.291 0.000 1.128 62 K HN 0.831 nan 8.250 nan 0.000 0.460 63 D N 2.799 123.264 120.400 0.107 0.000 2.378 63 D HA 0.031 4.670 4.640 -0.002 0.000 0.238 63 D C -0.359 175.991 176.300 0.084 0.000 1.180 63 D CA 0.698 54.756 54.000 0.097 0.000 0.895 63 D CB 0.877 41.694 40.800 0.028 0.000 1.192 63 D HN 0.536 nan 8.370 nan 0.000 0.438 64 Q N 0.274 120.115 119.800 0.069 0.000 2.943 64 Q HA 0.506 4.845 4.340 -0.002 0.000 0.341 64 Q C -1.284 174.715 176.000 -0.001 0.000 0.858 64 Q CA -0.711 55.110 55.803 0.030 0.000 0.804 64 Q CB 0.921 29.672 28.738 0.021 0.000 1.399 64 Q HN 0.481 nan 8.270 nan 0.000 0.511 65 L N 3.197 124.410 121.223 -0.017 0.000 2.295 65 L HA 0.230 4.569 4.340 -0.002 0.000 0.288 65 L C -0.514 176.338 176.870 -0.031 0.000 1.079 65 L CA 0.135 54.954 54.840 -0.034 0.000 0.830 65 L CB 0.415 42.452 42.059 -0.035 0.000 1.200 65 L HN 0.656 nan 8.230 nan 0.000 0.438 66 Q N 1.315 121.097 119.800 -0.029 0.000 2.453 66 Q HA -0.212 4.127 4.340 -0.002 0.000 0.294 66 Q C -0.154 175.839 176.000 -0.012 0.000 1.295 66 Q CA 1.092 56.883 55.803 -0.019 0.000 0.853 66 Q CB -1.504 27.216 28.738 -0.029 0.000 1.193 66 Q HN 0.937 nan 8.270 nan 0.000 0.461 67 S N -2.179 113.528 115.700 0.012 0.000 2.655 67 S HA 0.782 5.251 4.470 -0.002 0.000 0.263 67 S C -1.057 173.587 174.600 0.074 0.000 1.091 67 S CA -0.569 57.614 58.200 -0.028 0.000 0.865 67 S CB 1.627 64.757 63.200 -0.116 0.000 1.146 67 S HN 0.653 nan 8.310 nan 0.000 0.482 68 Y N -1.389 118.902 120.300 -0.016 0.000 2.788 68 Y HA 0.880 5.429 4.550 -0.002 0.000 0.335 68 Y C -2.042 173.857 175.900 -0.003 0.000 1.287 68 Y CA -1.612 56.488 58.100 -0.001 0.000 1.068 68 Y CB 0.614 39.074 38.460 0.001 0.000 1.340 68 Y HN 0.739 nan 8.280 nan 0.000 0.449 69 I N 1.804 122.519 120.570 0.241 0.000 2.499 69 I HA 0.360 4.529 4.170 -0.002 0.000 0.288 69 I C -1.021 175.240 176.117 0.239 0.000 1.048 69 I CA -0.873 60.477 61.300 0.084 0.000 1.062 69 I CB 1.403 39.407 38.000 0.007 0.000 1.238 69 I HN 0.791 nan 8.210 nan 0.000 0.426 70 c N 6.091 124.766 118.600 0.124 0.000 2.319 70 c HA 0.557 5.126 4.570 -0.002 0.000 0.335 70 c C -0.020 174.062 174.090 -0.014 0.000 1.274 70 c CA -0.479 55.951 56.329 0.169 0.000 1.806 70 c CB 0.044 42.661 42.510 0.179 0.000 2.329 70 c HN 0.490 nan 8.230 nan 0.000 0.524 71 F N 2.036 122.013 119.950 0.046 0.000 2.361 71 F HA 0.368 4.894 4.527 -0.002 0.000 0.364 71 F C 0.614 176.430 175.800 0.027 0.000 1.117 71 F CA -0.466 57.553 58.000 0.032 0.000 1.071 71 F CB 0.649 39.663 39.000 0.023 0.000 1.188 71 F HN 0.519 nan 8.300 nan 0.000 0.464 72 c N 4.145 122.836 118.600 0.151 0.000 2.398 72 c HA 0.530 5.099 4.570 -0.002 0.000 0.364 72 c C 0.684 174.862 174.090 0.147 0.000 1.219 72 c CA -1.157 55.248 56.329 0.126 0.000 2.312 72 c CB 0.667 43.250 42.510 0.121 0.000 2.428 72 c HN 0.660 nan 8.230 nan 0.000 0.564 73 L N 2.627 123.947 121.223 0.162 0.000 2.476 73 L HA 0.145 4.484 4.340 -0.002 0.000 0.264 73 L C -1.155 175.830 176.870 0.192 0.000 1.224 73 L CA -0.851 54.097 54.840 0.180 0.000 0.821 73 L CB 0.086 42.280 42.059 0.225 0.000 1.101 73 L HN 0.486 nan 8.230 nan 0.000 0.488 74 P HA -0.223 nan 4.420 nan 0.000 0.217 74 P C 0.702 177.989 177.300 -0.021 0.000 1.151 74 P CA 1.573 64.702 63.100 0.049 0.000 0.849 74 P CB 0.152 31.869 31.700 0.028 0.000 0.787 75 A N -2.965 119.790 122.820 -0.109 0.000 2.302 75 A HA 0.230 4.549 4.320 -0.002 0.000 0.219 75 A C 0.212 177.321 177.584 -0.790 0.000 1.243 75 A CA 0.251 52.026 52.037 -0.436 0.000 0.856 75 A CB -0.839 17.811 19.000 -0.584 0.000 0.893 75 A HN 0.069 nan 8.150 nan 0.000 0.491 76 F N -0.939 118.986 119.950 -0.040 0.000 2.640 76 F HA 0.614 5.140 4.527 -0.001 0.000 0.324 76 F C 0.210 176.000 175.800 -0.017 0.000 1.077 76 F CA -0.717 57.252 58.000 -0.051 0.000 0.965 76 F CB 1.559 40.495 39.000 -0.106 0.000 1.351 76 F HN 0.346 nan 8.300 nan 0.000 0.487 77 E N -0.216 120.110 120.200 0.211 0.000 2.435 77 E HA 0.669 5.018 4.350 -0.002 0.000 0.277 77 E C -0.768 175.894 176.600 0.103 0.000 1.106 77 E CA -1.118 55.351 56.400 0.115 0.000 0.868 77 E CB 1.860 31.598 29.700 0.063 0.000 1.454 77 E HN 1.239 nan 8.360 nan 0.000 0.452 78 G N 0.248 109.083 108.800 0.059 0.000 2.497 78 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.686 78 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.686 78 G C 0.053 174.974 174.900 0.035 0.000 1.288 78 G CA -0.073 45.056 45.100 0.049 0.000 0.899 78 G HN 0.682 nan 8.290 nan 0.000 0.608 79 R N 0.000 120.516 120.500 0.027 0.000 2.159 79 R HA -0.072 4.267 4.340 -0.002 0.000 0.237 79 R C 1.221 177.580 176.300 0.099 0.000 1.131 79 R CA 2.083 58.196 56.100 0.022 0.000 0.982 79 R CB -0.174 30.127 30.300 0.002 0.000 0.868 79 R HN 0.470 nan 8.270 nan 0.000 0.453 80 N N -1.464 117.296 118.700 0.100 0.000 2.299 80 N HA 0.155 4.894 4.740 -0.002 0.000 0.246 80 N C -1.121 174.417 175.510 0.046 0.000 1.254 80 N CA 0.083 53.196 53.050 0.105 0.000 0.879 80 N CB 1.040 39.584 38.487 0.095 0.000 1.214 80 N HN 0.118 nan 8.380 nan 0.000 0.510 81 c N 1.116 119.747 118.600 0.052 0.000 4.300 81 c HA -0.119 4.450 4.570 -0.002 0.000 0.304 81 c C 1.279 175.393 174.090 0.040 0.000 1.367 81 c CA 0.487 56.838 56.329 0.037 0.000 2.032 81 c CB -2.363 40.111 42.510 -0.060 0.000 1.285 81 c HN 0.538 nan 8.230 nan 0.000 0.737 82 E N -0.441 119.827 120.200 0.113 0.000 2.216 82 E HA 0.051 4.400 4.350 -0.002 0.000 0.192 82 E C 0.870 177.672 176.600 0.337 0.000 0.973 82 E CA 0.696 57.199 56.400 0.171 0.000 0.851 82 E CB -0.068 29.706 29.700 0.124 0.000 0.804 82 E HN 0.684 nan 8.360 nan 0.000 0.477 83 T N 1.984 116.705 114.554 0.278 0.000 2.834 83 T HA 0.122 4.471 4.350 -0.002 0.000 0.298 83 T C -0.333 174.595 174.700 0.380 0.000 0.966 83 T CA -0.150 62.126 62.100 0.293 0.000 1.141 83 T CB 0.134 69.091 68.868 0.150 0.000 0.905 83 T HN 0.170 nan 8.240 nan 0.000 0.535 84 H N 2.696 121.826 119.070 0.099 0.000 2.556 84 H HA 0.209 4.763 4.556 -0.002 0.000 0.310 84 H C 0.883 176.125 175.328 -0.143 0.000 1.057 84 H CA -0.773 55.208 56.048 -0.111 0.000 1.264 84 H CB 1.481 31.218 29.762 -0.042 0.000 1.404 84 H HN 0.629 nan 8.280 nan 0.000 0.462 85 K N 1.828 122.153 120.400 -0.126 0.000 2.147 85 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 85 K C 0.577 177.139 176.600 -0.063 0.000 1.049 85 K CA 1.130 57.369 56.287 -0.079 0.000 0.936 85 K CB 0.156 32.592 32.500 -0.107 0.000 0.722 85 K HN 0.538 nan 8.250 nan 0.000 0.446 86 D N 1.185 121.530 120.400 -0.091 0.000 2.263 86 D HA -0.127 4.512 4.640 -0.002 0.000 0.208 86 D C 0.955 177.244 176.300 -0.018 0.000 0.971 86 D CA 1.099 55.066 54.000 -0.055 0.000 0.867 86 D CB -0.115 40.647 40.800 -0.064 0.000 0.929 86 D HN 0.150 nan 8.370 nan 0.000 0.492 87 D N -0.225 120.173 120.400 -0.002 0.000 2.350 87 D HA -0.009 4.630 4.640 -0.002 0.000 0.213 87 D C 1.364 177.660 176.300 -0.007 0.000 1.031 87 D CA 0.222 54.216 54.000 -0.010 0.000 0.861 87 D CB 0.136 40.913 40.800 -0.037 0.000 0.926 87 D HN 0.123 nan 8.370 nan 0.000 0.520 88 Q N 0.178 119.976 119.800 -0.004 0.000 2.365 88 Q HA 0.052 4.391 4.340 -0.002 0.000 0.203 88 Q C 0.720 176.718 176.000 -0.003 0.000 0.929 88 Q CA -0.144 55.657 55.803 -0.003 0.000 0.948 88 Q CB 0.108 28.846 28.738 -0.001 0.000 1.043 88 Q HN 0.209 nan 8.270 nan 0.000 0.505 89 L N 2.565 123.786 121.223 -0.003 0.000 2.983 89 L HA 0.066 4.405 4.340 -0.002 0.000 0.244 89 L C -0.072 176.801 176.870 0.006 0.000 1.465 89 L CA 0.346 55.187 54.840 0.001 0.000 1.147 89 L CB -0.907 41.154 42.059 0.003 0.000 1.442 89 L HN 0.046 nan 8.230 nan 0.000 0.452 90 I N -3.294 117.277 120.570 0.002 0.000 2.689 90 I HA 0.295 4.464 4.170 -0.002 0.000 0.299 90 I C 1.178 177.294 176.117 -0.003 0.000 1.059 90 I CA -1.055 60.245 61.300 0.000 0.000 1.055 90 I CB 1.239 39.237 38.000 -0.003 0.000 1.243 90 I HN -0.053 nan 8.210 nan 0.000 0.425 91 c N 2.027 120.622 118.600 -0.008 0.000 2.403 91 c HA -0.137 4.432 4.570 -0.002 0.000 0.282 91 c C 2.463 176.550 174.090 -0.005 0.000 1.297 91 c CA 1.011 57.336 56.329 -0.006 0.000 1.785 91 c CB -1.392 41.109 42.510 -0.014 0.000 1.963 91 c HN 0.802 nan 8.230 nan 0.000 0.507 92 V N -0.779 119.130 119.914 -0.008 0.000 3.592 92 V HA 0.098 4.216 4.120 -0.002 0.000 0.272 92 V C 0.536 176.627 176.094 -0.004 0.000 1.228 92 V CA 0.975 63.271 62.300 -0.006 0.000 1.173 92 V CB -1.085 30.734 31.823 -0.008 0.000 0.873 92 V HN 0.710 nan 8.190 nan 0.000 0.476 93 N N 1.562 120.260 118.700 -0.004 0.000 2.573 93 N HA 0.180 4.919 4.740 -0.002 0.000 0.262 93 N C -0.444 175.064 175.510 -0.004 0.000 1.029 93 N CA -0.313 52.735 53.050 -0.004 0.000 0.882 93 N CB 0.664 39.149 38.487 -0.004 0.000 1.204 93 N HN 0.334 nan 8.380 nan 0.000 0.519 94 E N 1.880 122.078 120.200 -0.004 0.000 2.440 94 E HA -0.294 4.055 4.350 -0.002 0.000 0.246 94 E C -0.152 176.445 176.600 -0.004 0.000 1.165 94 E CA 0.625 57.021 56.400 -0.006 0.000 0.726 94 E CB -1.720 27.976 29.700 -0.008 0.000 1.271 94 E HN 0.965 nan 8.360 nan 0.000 0.397 95 N N -0.649 118.051 118.700 -0.000 0.000 2.735 95 N HA -0.255 4.484 4.740 -0.002 0.000 0.248 95 N C 0.673 176.187 175.510 0.006 0.000 1.083 95 N CA 2.364 55.417 53.050 0.006 0.000 0.703 95 N CB -1.250 37.240 38.487 0.005 0.000 1.005 95 N HN 0.867 nan 8.380 nan 0.000 0.550 96 G N -1.463 107.339 108.800 0.003 0.000 2.233 96 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.270 96 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.270 96 G C 1.665 176.568 174.900 0.004 0.000 1.011 96 G CA 1.151 46.254 45.100 0.005 0.000 0.762 96 G HN 1.835 nan 8.290 nan 0.000 0.511 97 G N -2.502 106.297 108.800 -0.001 0.000 2.212 97 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.266 97 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.266 97 G C 0.838 175.734 174.900 -0.007 0.000 0.978 97 G CA 0.765 45.861 45.100 -0.005 0.000 0.632 97 G HN 1.601 nan 8.290 nan 0.000 0.537 98 c N 0.846 119.444 118.600 -0.003 0.000 2.644 98 c HA 0.410 4.979 4.570 -0.002 0.000 0.417 98 c C 1.962 176.031 174.090 -0.034 0.000 1.304 98 c CA 0.442 56.766 56.329 -0.009 0.000 2.035 98 c CB 1.043 43.559 42.510 0.009 0.000 2.673 98 c HN 0.618 nan 8.230 nan 0.000 0.602 99 E N 0.774 120.941 120.200 -0.055 0.000 2.106 99 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 99 E C 1.428 177.943 176.600 -0.142 0.000 0.984 99 E CA 1.500 57.847 56.400 -0.089 0.000 0.806 99 E CB 0.253 29.896 29.700 -0.095 0.000 0.750 99 E HN 0.784 nan 8.360 nan 0.000 0.458 100 Q N -1.463 118.233 119.800 -0.174 0.000 2.160 100 Q HA 0.142 4.481 4.340 -0.002 0.000 0.166 100 Q C -0.390 175.501 176.000 -0.182 0.000 0.592 100 Q CA -0.390 55.228 55.803 -0.308 0.000 0.711 100 Q CB 0.447 28.857 28.738 -0.546 0.000 1.157 100 Q HN 0.067 nan 8.270 nan 0.000 0.463 101 Y N 0.310 120.596 120.300 -0.024 0.000 2.310 101 Y HA 0.364 4.912 4.550 -0.002 0.000 0.326 101 Y C -0.264 175.629 175.900 -0.013 0.000 1.151 101 Y CA -1.753 56.340 58.100 -0.012 0.000 1.195 101 Y CB 1.291 39.752 38.460 0.002 0.000 1.210 101 Y HN 0.281 nan 8.280 nan 0.000 0.483 102 c N 2.639 121.335 118.600 0.159 0.000 2.364 102 c HA 0.731 5.300 4.570 -0.002 0.000 0.324 102 c C -0.547 173.551 174.090 0.014 0.000 1.234 102 c CA -0.430 55.940 56.329 0.068 0.000 1.417 102 c CB -0.391 42.143 42.510 0.040 0.000 2.101 102 c HN 0.819 nan 8.230 nan 0.000 0.466 103 S N 4.698 120.388 115.700 -0.018 0.000 2.438 103 S HA 0.327 4.796 4.470 -0.002 0.000 0.316 103 S C -0.511 173.933 174.600 -0.260 0.000 1.084 103 S CA -0.247 57.869 58.200 -0.140 0.000 1.107 103 S CB 0.757 63.879 63.200 -0.131 0.000 0.981 103 S HN 0.844 nan 8.310 nan 0.000 0.466 104 D N 1.609 121.852 120.400 -0.262 0.000 2.339 104 D HA 0.326 4.965 4.640 -0.002 0.000 0.245 104 D C -0.388 175.654 176.300 -0.430 0.000 1.115 104 D CA 0.341 54.210 54.000 -0.219 0.000 0.917 104 D CB 0.550 41.282 40.800 -0.114 0.000 1.192 104 D HN 0.580 nan 8.370 nan 0.000 0.428 105 H N -1.203 117.866 119.070 -0.000 0.000 2.894 105 H HA 0.198 4.753 4.556 -0.002 0.000 0.367 105 H C 0.992 176.318 175.328 -0.003 0.000 1.144 105 H CA -0.560 55.487 56.048 -0.001 0.000 1.180 105 H CB 1.790 31.552 29.762 0.000 0.000 1.758 105 H HN 0.271 nan 8.280 nan 0.000 0.541 106 T N -0.509 114.126 114.554 0.136 0.000 2.523 106 T HA -0.105 4.244 4.350 -0.002 0.000 0.253 106 T C 2.076 176.808 174.700 0.053 0.000 1.139 106 T CA 1.075 63.215 62.100 0.068 0.000 1.230 106 T CB -0.791 68.108 68.868 0.052 0.000 0.871 106 T HN 0.679 nan 8.240 nan 0.000 0.396 107 G N 1.342 110.168 108.800 0.043 0.000 2.539 107 G HA2 0.219 4.178 3.960 -0.002 0.000 0.215 107 G HA3 0.219 4.178 3.960 -0.002 0.000 0.215 107 G C 0.774 175.682 174.900 0.014 0.000 1.141 107 G CA 0.401 45.513 45.100 0.020 0.000 0.806 107 G HN 0.625 nan 8.290 nan 0.000 0.533 108 T N 0.288 114.850 114.554 0.014 0.000 2.849 108 T HA 0.368 4.717 4.350 -0.002 0.000 0.284 108 T C 0.237 174.960 174.700 0.037 0.000 1.004 108 T CA -0.526 61.556 62.100 -0.030 0.000 1.021 108 T CB 1.888 70.641 68.868 -0.192 0.000 1.013 108 T HN 0.260 nan 8.240 nan 0.000 0.527 109 K N 1.293 121.702 120.400 0.015 0.000 2.202 109 K HA 0.164 4.483 4.320 -0.002 0.000 0.264 109 K C 0.591 177.275 176.600 0.140 0.000 1.010 109 K CA -0.809 55.511 56.287 0.054 0.000 0.940 109 K CB 0.655 33.170 32.500 0.024 0.000 0.983 109 K HN 0.570 nan 8.250 nan 0.000 0.475 110 R N 1.867 122.446 120.500 0.133 0.000 2.640 110 R HA -0.021 4.317 4.340 -0.002 0.000 0.270 110 R C -1.136 175.266 176.300 0.170 0.000 1.024 110 R CA 0.423 56.617 56.100 0.157 0.000 1.085 110 R CB 0.226 30.564 30.300 0.063 0.000 0.963 110 R HN 0.772 nan 8.270 nan 0.000 0.426 111 S N 3.509 119.336 115.700 0.212 0.000 2.519 111 S HA 0.412 4.881 4.470 -0.002 0.000 0.309 111 S C -0.272 174.393 174.600 0.107 0.000 1.100 111 S CA -1.017 57.280 58.200 0.162 0.000 1.059 111 S CB 0.928 64.273 63.200 0.242 0.000 1.008 111 S HN 0.626 nan 8.310 nan 0.000 0.478 112 c N 3.227 121.873 118.600 0.078 0.000 2.459 112 c HA 0.784 5.353 4.570 -0.002 0.000 0.374 112 c C 1.005 175.144 174.090 0.081 0.000 1.241 112 c CA -0.663 55.707 56.329 0.069 0.000 2.352 112 c CB 0.261 42.794 42.510 0.039 0.000 2.490 112 c HN 1.021 nan 8.230 nan 0.000 0.583 113 R N -0.130 120.433 120.500 0.105 0.000 3.080 113 R HA 0.817 5.156 4.340 -0.002 0.000 0.248 113 R C -1.099 175.255 176.300 0.090 0.000 1.324 113 R CA -0.316 55.860 56.100 0.127 0.000 1.036 113 R CB 0.935 31.350 30.300 0.192 0.000 1.360 113 R HN 0.796 nan 8.270 nan 0.000 0.479 114 c N -1.381 117.292 118.600 0.122 0.000 3.335 114 c HA 0.465 5.034 4.570 -0.002 0.000 0.356 114 c C -0.992 173.154 174.090 0.094 0.000 1.570 114 c CA -0.768 55.545 56.329 -0.027 0.000 1.271 114 c CB 1.627 44.149 42.510 0.019 0.000 1.873 114 c HN 0.699 nan 8.230 nan 0.000 0.439 115 H N 0.728 119.739 119.070 -0.098 0.000 2.483 115 H HA 0.378 4.933 4.556 -0.002 0.000 0.338 115 H C -0.484 174.999 175.328 0.259 0.000 1.152 115 H CA 0.033 56.159 56.048 0.130 0.000 1.264 115 H CB 1.089 30.846 29.762 -0.009 0.000 1.510 115 H HN 0.665 nan 8.280 nan 0.000 0.530 116 E N 0.812 120.903 120.200 -0.182 0.000 2.502 116 E HA 0.181 4.530 4.350 -0.002 0.000 0.261 116 E C 0.977 177.715 176.600 0.231 0.000 0.974 116 E CA 1.637 58.030 56.400 -0.012 0.000 0.936 116 E CB 0.111 29.723 29.700 -0.146 0.000 0.926 116 E HN 0.875 nan 8.360 nan 0.000 0.459 117 G N 1.453 110.308 108.800 0.093 0.000 2.175 117 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 117 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 117 G C -0.534 174.194 174.900 -0.287 0.000 0.982 117 G CA -0.113 44.934 45.100 -0.088 0.000 0.641 117 G HN 0.397 nan 8.290 nan 0.000 0.527 118 Y N 0.172 120.505 120.300 0.055 0.000 2.609 118 Y HA 0.704 5.253 4.550 -0.002 0.000 0.342 118 Y C 0.386 176.296 175.900 0.017 0.000 1.058 118 Y CA -0.388 57.728 58.100 0.027 0.000 1.055 118 Y CB 2.288 40.760 38.460 0.019 0.000 1.292 118 Y HN 0.591 nan 8.280 nan 0.000 0.476 119 S N 0.829 116.637 115.700 0.180 0.000 2.540 119 S HA 0.596 5.065 4.470 -0.002 0.000 0.275 119 S C -1.678 172.968 174.600 0.078 0.000 1.123 119 S CA -0.822 57.437 58.200 0.099 0.000 0.907 119 S CB 1.629 64.864 63.200 0.059 0.000 1.081 119 S HN 0.608 nan 8.310 nan 0.000 0.476 120 L N 3.222 124.478 121.223 0.056 0.000 2.410 120 L HA 0.411 4.750 4.340 -0.002 0.000 0.273 120 L C 0.013 176.901 176.870 0.030 0.000 1.152 120 L CA -0.123 54.739 54.840 0.037 0.000 0.855 120 L CB 0.069 42.149 42.059 0.035 0.000 1.129 120 L HN 0.787 nan 8.230 nan 0.000 0.463 121 L N 3.938 125.174 121.223 0.023 0.000 2.540 121 L HA 0.222 4.561 4.340 -0.002 0.000 0.215 121 L C 1.607 178.486 176.870 0.014 0.000 1.204 121 L CA 0.202 55.052 54.840 0.018 0.000 0.841 121 L CB 0.130 42.197 42.059 0.013 0.000 1.420 121 L HN 0.824 nan 8.230 nan 0.000 0.519 122 A N 0.023 122.849 122.820 0.011 0.000 2.016 122 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 122 A C 1.630 179.219 177.584 0.008 0.000 1.162 122 A CA 1.125 53.167 52.037 0.009 0.000 0.662 122 A CB -0.554 18.450 19.000 0.007 0.000 0.812 122 A HN 0.892 nan 8.150 nan 0.000 0.450 123 D N -0.847 119.557 120.400 0.006 0.000 2.378 123 D HA 0.071 4.710 4.640 -0.002 0.000 0.222 123 D C 1.277 177.581 176.300 0.006 0.000 0.980 123 D CA 1.118 55.121 54.000 0.005 0.000 0.907 123 D CB -0.918 39.883 40.800 0.002 0.000 0.899 123 D HN 0.817 nan 8.370 nan 0.000 0.527 124 G N -0.208 108.598 108.800 0.010 0.000 2.155 124 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.257 124 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.257 124 G C 0.926 175.834 174.900 0.013 0.000 0.983 124 G CA 1.269 46.378 45.100 0.014 0.000 0.676 124 G HN 0.955 nan 8.290 nan 0.000 0.528 125 V N -4.518 115.399 119.914 0.006 0.000 3.294 125 V HA 0.517 4.636 4.120 -0.002 0.000 0.255 125 V C 1.070 177.155 176.094 -0.015 0.000 1.528 125 V CA 1.014 63.313 62.300 -0.002 0.000 1.086 125 V CB 0.402 32.223 31.823 -0.003 0.000 0.906 125 V HN 0.360 nan 8.190 nan 0.000 0.433 126 S N 0.507 116.200 115.700 -0.012 0.000 2.632 126 S HA 0.634 5.103 4.470 -0.002 0.000 0.271 126 S C -0.285 174.308 174.600 -0.012 0.000 1.260 126 S CA -0.148 58.041 58.200 -0.018 0.000 1.010 126 S CB 1.449 64.644 63.200 -0.008 0.000 0.965 126 S HN 0.623 nan 8.310 nan 0.000 0.534 127 c N 2.200 120.788 118.600 -0.020 0.000 2.498 127 c HA 0.789 5.358 4.570 -0.002 0.000 0.316 127 c C 0.430 174.579 174.090 0.097 0.000 1.209 127 c CA -0.969 55.372 56.329 0.020 0.000 1.518 127 c CB 0.911 43.381 42.510 -0.067 0.000 2.147 127 c HN 0.956 nan 8.230 nan 0.000 0.483 128 T N 0.506 115.146 114.554 0.144 0.000 2.885 128 T HA 0.615 4.964 4.350 -0.002 0.000 0.285 128 T C -3.116 171.685 174.700 0.169 0.000 1.019 128 T CA -2.121 60.067 62.100 0.146 0.000 1.010 128 T CB 1.451 70.356 68.868 0.062 0.000 1.022 128 T HN 0.319 nan 8.240 nan 0.000 0.466 129 P HA 0.176 nan 4.420 nan 0.000 0.268 129 P C 1.001 178.222 177.300 -0.132 0.000 1.204 129 P CA -0.303 62.681 63.100 -0.195 0.000 0.768 129 P CB 0.539 32.111 31.700 -0.212 0.000 0.842 130 T N -0.950 113.504 114.554 -0.165 0.000 3.044 130 T HA 0.210 4.559 4.350 -0.002 0.000 0.250 130 T C 0.661 175.293 174.700 -0.113 0.000 1.081 130 T CA 0.059 62.102 62.100 -0.095 0.000 1.040 130 T CB -0.331 68.504 68.868 -0.055 0.000 0.962 130 T HN 0.284 nan 8.240 nan 0.000 0.506 131 V N -1.679 118.135 119.914 -0.168 0.000 3.001 131 V HA 0.561 4.680 4.120 -0.002 0.000 0.314 131 V C 1.183 177.160 176.094 -0.196 0.000 1.099 131 V CA -1.070 61.143 62.300 -0.144 0.000 0.989 131 V CB 2.162 33.922 31.823 -0.105 0.000 1.040 131 V HN 0.134 nan 8.190 nan 0.000 0.434 132 E N 0.976 121.043 120.200 -0.222 0.000 2.085 132 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 132 E C -0.276 175.956 176.600 -0.613 0.000 0.994 132 E CA 1.690 57.840 56.400 -0.417 0.000 0.801 132 E CB 0.012 29.426 29.700 -0.477 0.000 0.743 132 E HN 0.780 nan 8.360 nan 0.000 0.453 133 Y N 1.327 121.587 120.300 -0.066 0.000 2.915 133 Y HA 0.311 4.861 4.550 0.000 0.000 0.350 133 Y C -2.084 173.764 175.900 -0.086 0.000 1.061 133 Y CA -2.804 55.261 58.100 -0.058 0.000 1.179 133 Y CB 0.782 39.223 38.460 -0.032 0.000 1.180 133 Y HN 0.076 nan 8.280 nan 0.000 0.605 134 P HA 0.038 nan 4.420 nan 0.000 0.272 134 P C 1.015 178.325 177.300 0.017 0.000 1.230 134 P CA -0.127 62.847 63.100 -0.210 0.000 0.788 134 P CB 1.569 32.911 31.700 -0.597 0.000 0.949 135 C N 1.012 120.363 119.300 0.085 0.000 2.396 135 C HA -0.023 4.436 4.460 -0.002 0.000 0.281 135 C C 2.244 177.278 174.990 0.073 0.000 1.208 135 C CA 1.305 60.377 59.018 0.090 0.000 1.754 135 C CB -2.155 25.609 27.740 0.041 0.000 2.044 135 C HN 0.654 nan 8.230 nan 0.000 0.449 136 G N 2.220 111.066 108.800 0.077 0.000 3.452 136 G HA2 0.360 4.319 3.960 -0.002 0.000 0.258 136 G HA3 0.360 4.319 3.960 -0.002 0.000 0.258 136 G C 0.046 174.982 174.900 0.059 0.000 1.305 136 G CA -0.099 45.017 45.100 0.027 0.000 1.514 136 G HN 0.670 nan 8.290 nan 0.000 0.593 137 K N 0.528 120.979 120.400 0.086 0.000 2.378 137 K HA 0.391 4.710 4.320 -0.002 0.000 0.252 137 K C -0.775 175.867 176.600 0.070 0.000 0.931 137 K CA -0.806 55.529 56.287 0.080 0.000 0.794 137 K CB 2.754 35.317 32.500 0.105 0.000 1.181 137 K HN 0.031 nan 8.250 nan 0.000 0.425 138 I N 4.484 125.085 120.570 0.053 0.000 2.287 138 I HA 0.119 4.288 4.170 -0.002 0.000 0.290 138 I C -1.515 174.639 176.117 0.060 0.000 1.069 138 I CA -2.123 59.205 61.300 0.046 0.000 1.237 138 I CB 1.014 39.031 38.000 0.028 0.000 1.418 138 I HN 0.253 nan 8.210 nan 0.000 0.481 139 P HA -0.238 nan 4.420 nan 0.000 0.216 139 P C 1.746 179.091 177.300 0.075 0.000 1.154 139 P CA 1.180 64.352 63.100 0.119 0.000 0.865 139 P CB 0.279 32.101 31.700 0.204 0.000 0.789 140 I N -1.638 118.963 120.570 0.053 0.000 2.454 140 I HA -0.154 4.015 4.170 -0.002 0.000 0.254 140 I C 1.795 177.929 176.117 0.028 0.000 1.156 140 I CA 1.445 62.766 61.300 0.036 0.000 1.433 140 I CB -0.638 37.376 38.000 0.023 0.000 1.082 140 I HN -0.122 nan 8.210 nan 0.000 0.432 141 L N -1.105 120.134 121.223 0.027 0.000 2.463 141 L HA 0.122 4.461 4.340 -0.002 0.000 0.219 141 L C 1.002 177.884 176.870 0.021 0.000 1.088 141 L CA -0.041 54.811 54.840 0.020 0.000 0.849 141 L CB -0.183 41.887 42.059 0.017 0.000 1.012 141 L HN 0.061 nan 8.230 nan 0.000 0.468 142 E N 0.000 120.217 120.200 0.028 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.414 56.400 0.024 0.000 0.976 142 E CB 0.000 29.719 29.700 0.032 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440