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 2x6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE GQLVESGGGS VQAGGSLRLS cAASGIDSSS YcMGWFRQRP GKEREGVARI DATA SEQUENCE NGLGGVKTAY ADSVKDRFTI SRDNAENTVY LQMNSLKPED TAIYYcAAKF DATA SEQUENCE SPGYcGGSWS NFGYWGQGTQ VTVSSH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.818 174.900 -0.137 0.000 0.946 2 G CA 0.000 44.926 45.100 -0.289 0.000 0.502 3 Q N 1.970 121.659 119.800 -0.185 0.000 2.345 3 Q HA 0.716 5.056 4.340 -0.001 0.000 0.275 3 Q C -1.595 174.322 176.000 -0.138 0.000 1.063 3 Q CA -0.840 54.910 55.803 -0.089 0.000 0.819 3 Q CB 2.476 31.184 28.738 -0.050 0.000 1.356 3 Q HN 0.538 nan 8.270 nan 0.000 0.418 4 L N 2.453 123.623 121.223 -0.089 0.000 2.408 4 L HA 0.704 5.044 4.340 -0.001 0.000 0.268 4 L C -1.024 175.819 176.870 -0.045 0.000 0.986 4 L CA -1.037 53.736 54.840 -0.110 0.000 0.820 4 L CB 2.363 44.334 42.059 -0.146 0.000 1.303 4 L HN 0.348 nan 8.230 nan 0.000 0.411 5 V N 1.790 121.675 119.914 -0.048 0.000 2.482 5 V HA 0.310 4.430 4.120 -0.001 0.000 0.295 5 V C -0.582 175.521 176.094 0.016 0.000 1.026 5 V CA -0.683 61.616 62.300 -0.003 0.000 0.856 5 V CB 1.999 33.821 31.823 -0.002 0.000 1.001 5 V HN 0.685 nan 8.190 nan 0.000 0.424 6 E N 2.135 122.372 120.200 0.063 0.000 2.301 6 E HA 0.734 5.084 4.350 -0.001 0.000 0.275 6 E C -0.351 176.318 176.600 0.113 0.000 1.030 6 E CA -0.046 56.441 56.400 0.145 0.000 0.852 6 E CB 1.505 31.343 29.700 0.230 0.000 1.060 6 E HN 0.653 nan 8.360 nan 0.000 0.401 7 S N 0.125 115.902 115.700 0.128 0.000 2.661 7 S HA 0.717 5.186 4.470 -0.001 0.000 0.285 7 S C 0.478 175.111 174.600 0.056 0.000 1.138 7 S CA -0.327 57.917 58.200 0.074 0.000 0.855 7 S CB 1.830 65.066 63.200 0.060 0.000 1.136 7 S HN 0.800 nan 8.310 nan 0.000 0.484 8 G N 0.098 108.909 108.800 0.017 0.000 2.176 8 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.232 8 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.232 8 G C 0.445 175.305 174.900 -0.067 0.000 0.986 8 G CA -0.111 44.976 45.100 -0.021 0.000 0.643 8 G HN 1.112 nan 8.290 nan 0.000 0.522 9 G N -0.348 108.420 108.800 -0.052 0.000 2.636 9 G HA2 0.732 4.692 3.960 -0.001 0.000 0.246 9 G HA3 0.732 4.692 3.960 -0.001 0.000 0.246 9 G C 0.589 175.455 174.900 -0.057 0.000 1.216 9 G CA 0.848 45.904 45.100 -0.074 0.000 0.854 9 G HN 1.661 nan 8.290 nan 0.000 0.572 10 G N -1.753 107.010 108.800 -0.061 0.000 2.325 10 G HA2 0.465 4.424 3.960 -0.001 0.000 0.295 10 G HA3 0.465 4.424 3.960 -0.001 0.000 0.295 10 G C -1.195 173.680 174.900 -0.041 0.000 1.274 10 G CA 0.335 45.409 45.100 -0.044 0.000 0.857 10 G HN 1.203 nan 8.290 nan 0.000 0.499 11 S N -0.282 115.399 115.700 -0.033 0.000 2.707 11 S HA 0.695 5.164 4.470 -0.001 0.000 0.312 11 S C -0.140 174.443 174.600 -0.028 0.000 1.116 11 S CA 0.070 58.255 58.200 -0.024 0.000 1.078 11 S CB 0.377 63.568 63.200 -0.016 0.000 0.997 11 S HN 1.846 nan 8.310 nan 0.000 0.477 12 V N 2.792 122.689 119.914 -0.028 0.000 3.164 12 V HA 0.724 4.844 4.120 -0.001 0.000 0.313 12 V C -0.896 175.187 176.094 -0.017 0.000 1.188 12 V CA -1.054 61.228 62.300 -0.029 0.000 1.058 12 V CB 1.399 33.194 31.823 -0.045 0.000 1.110 12 V HN 0.728 nan 8.190 nan 0.000 0.453 13 Q N 0.775 120.566 119.800 -0.014 0.000 2.257 13 Q HA 0.770 5.109 4.340 -0.001 0.000 0.262 13 Q C -0.024 175.979 176.000 0.005 0.000 0.997 13 Q CA -0.512 55.289 55.803 -0.003 0.000 0.873 13 Q CB 1.963 30.700 28.738 -0.002 0.000 1.312 13 Q HN 1.240 nan 8.270 nan 0.000 0.450 14 A N 0.696 123.525 122.820 0.015 0.000 2.561 14 A HA 0.359 4.678 4.320 -0.001 0.000 0.234 14 A C 1.202 178.797 177.584 0.017 0.000 1.055 14 A CA 1.072 53.122 52.037 0.022 0.000 0.756 14 A CB -0.752 18.265 19.000 0.028 0.000 0.986 14 A HN 1.039 nan 8.150 nan 0.000 0.505 15 G N 1.245 110.057 108.800 0.019 0.000 2.268 15 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.240 15 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.240 15 G C 1.106 176.009 174.900 0.005 0.000 1.010 15 G CA 0.680 45.788 45.100 0.013 0.000 0.618 15 G HN 1.991 nan 8.290 nan 0.000 0.516 16 G N -0.352 108.447 108.800 -0.002 0.000 2.516 16 G HA2 0.596 4.556 3.960 -0.001 0.000 0.276 16 G HA3 0.596 4.556 3.960 -0.001 0.000 0.276 16 G C 0.006 174.886 174.900 -0.032 0.000 1.390 16 G CA 0.826 45.915 45.100 -0.019 0.000 1.050 16 G HN 1.039 nan 8.290 nan 0.000 0.519 17 S N -1.705 113.960 115.700 -0.058 0.000 2.599 17 S HA 0.705 5.174 4.470 -0.001 0.000 0.287 17 S C -1.485 173.038 174.600 -0.130 0.000 1.105 17 S CA -0.369 57.775 58.200 -0.095 0.000 0.899 17 S CB 1.905 65.054 63.200 -0.084 0.000 1.100 17 S HN 0.502 nan 8.310 nan 0.000 0.482 18 L N 1.707 122.810 121.223 -0.199 0.000 2.472 18 L HA 0.574 4.914 4.340 -0.001 0.000 0.260 18 L C -0.965 175.744 176.870 -0.269 0.000 0.963 18 L CA -0.311 54.399 54.840 -0.217 0.000 0.829 18 L CB 2.006 43.908 42.059 -0.261 0.000 1.348 18 L HN 0.708 nan 8.230 nan 0.000 0.408 19 R N 4.459 124.837 120.500 -0.204 0.000 2.360 19 R HA 0.677 5.016 4.340 -0.001 0.000 0.318 19 R C -1.521 174.684 176.300 -0.158 0.000 0.950 19 R CA -0.570 55.417 56.100 -0.188 0.000 0.837 19 R CB 0.764 30.995 30.300 -0.114 0.000 1.165 19 R HN 0.689 nan 8.270 nan 0.000 0.458 20 L N 3.091 124.149 121.223 -0.275 0.000 2.357 20 L HA 0.441 4.780 4.340 -0.001 0.000 0.273 20 L C 0.255 177.141 176.870 0.028 0.000 1.080 20 L CA -0.601 54.097 54.840 -0.237 0.000 0.803 20 L CB 1.688 43.337 42.059 -0.685 0.000 1.174 20 L HN 0.726 nan 8.230 nan 0.000 0.443 21 S N 0.571 116.377 115.700 0.176 0.000 2.599 21 S HA 0.574 5.044 4.470 -0.001 0.000 0.294 21 S C -0.915 173.843 174.600 0.264 0.000 1.094 21 S CA -0.833 57.472 58.200 0.175 0.000 0.931 21 S CB 1.994 65.237 63.200 0.073 0.000 1.093 21 S HN 0.704 nan 8.310 nan 0.000 0.488 22 c N 2.534 121.185 118.600 0.084 0.000 2.383 22 c HA 0.810 5.380 4.570 -0.001 0.000 0.330 22 c C 0.224 174.232 174.090 -0.137 0.000 1.168 22 c CA -0.148 56.155 56.329 -0.044 0.000 1.374 22 c CB -0.545 41.787 42.510 -0.296 0.000 2.014 22 c HN 1.165 nan 8.230 nan 0.000 0.439 23 A N 4.939 127.700 122.820 -0.097 0.000 2.269 23 A HA 0.738 5.057 4.320 -0.001 0.000 0.302 23 A C 0.411 177.923 177.584 -0.121 0.000 1.266 23 A CA 0.139 52.116 52.037 -0.101 0.000 0.894 23 A CB 0.408 19.373 19.000 -0.058 0.000 1.147 23 A HN 1.662 nan 8.150 nan 0.000 0.537 24 A N 2.381 125.114 122.820 -0.145 0.000 2.304 24 A HA 0.736 5.056 4.320 -0.001 0.000 0.301 24 A C 0.402 177.895 177.584 -0.152 0.000 1.132 24 A CA -0.026 51.902 52.037 -0.181 0.000 0.819 24 A CB 0.752 19.617 19.000 -0.226 0.000 1.094 24 A HN 1.332 nan 8.150 nan 0.000 0.492 25 S N -0.039 115.559 115.700 -0.171 0.000 2.595 25 S HA 0.672 5.141 4.470 -0.001 0.000 0.281 25 S C 0.849 175.344 174.600 -0.175 0.000 1.117 25 S CA 0.755 58.873 58.200 -0.136 0.000 0.873 25 S CB 1.192 64.338 63.200 -0.090 0.000 1.108 25 S HN 2.606 nan 8.310 nan 0.000 0.477 26 G N 2.597 111.317 108.800 -0.132 0.000 4.148 26 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.221 26 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.221 26 G C 0.353 175.149 174.900 -0.172 0.000 1.373 26 G CA 0.548 45.567 45.100 -0.135 0.000 0.940 26 G HN 1.607 nan 8.290 nan 0.000 0.610 27 I N -0.309 120.074 120.570 -0.311 0.000 2.797 27 I HA 0.727 4.897 4.170 -0.001 0.000 0.310 27 I C -0.519 175.447 176.117 -0.251 0.000 0.990 27 I CA -0.597 60.488 61.300 -0.359 0.000 1.228 27 I CB 1.624 39.105 38.000 -0.865 0.000 1.406 27 I HN 0.105 nan 8.210 nan 0.000 0.534 28 D N 2.703 123.039 120.400 -0.107 0.000 2.443 28 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 28 D C 1.045 177.366 176.300 0.035 0.000 1.097 28 D CA -0.370 53.620 54.000 -0.016 0.000 0.865 28 D CB 1.363 42.196 40.800 0.055 0.000 1.034 28 D HN 0.685 nan 8.370 nan 0.000 0.511 29 S N 1.970 117.636 115.700 -0.056 0.000 2.469 29 S HA -0.201 4.269 4.470 -0.001 0.000 0.238 29 S C 1.809 176.450 174.600 0.069 0.000 0.998 29 S CA 1.090 59.272 58.200 -0.030 0.000 0.957 29 S CB -0.445 62.701 63.200 -0.090 0.000 0.764 29 S HN 0.414 nan 8.310 nan 0.000 0.514 30 S N 1.256 116.992 115.700 0.060 0.000 2.447 30 S HA 0.003 4.472 4.470 -0.001 0.000 0.233 30 S C 1.798 176.433 174.600 0.058 0.000 1.006 30 S CA 1.039 59.274 58.200 0.057 0.000 0.957 30 S CB -0.759 62.465 63.200 0.040 0.000 0.773 30 S HN 0.489 nan 8.310 nan 0.000 0.507 31 S N -0.101 115.656 115.700 0.094 0.000 2.496 31 S HA 0.302 4.771 4.470 -0.001 0.000 0.224 31 S C -0.191 174.351 174.600 -0.097 0.000 0.996 31 S CA -0.014 58.181 58.200 -0.009 0.000 0.927 31 S CB -0.151 63.025 63.200 -0.040 0.000 0.774 31 S HN 0.639 nan 8.310 nan 0.000 0.524 32 Y N -0.217 120.043 120.300 -0.067 0.000 2.487 32 Y HA 0.392 4.941 4.550 -0.001 0.000 0.337 32 Y C 0.388 176.265 175.900 -0.040 0.000 1.076 32 Y CA -1.366 56.694 58.100 -0.068 0.000 1.115 32 Y CB 0.747 39.158 38.460 -0.081 0.000 1.235 32 Y HN -0.061 nan 8.280 nan 0.000 0.468 33 c N 5.974 124.625 118.600 0.086 0.000 2.657 33 c HA 0.321 4.890 4.570 -0.001 0.000 0.404 33 c C -0.417 173.780 174.090 0.178 0.000 1.369 33 c CA -0.682 55.697 56.329 0.083 0.000 1.665 33 c CB -1.956 40.531 42.510 -0.039 0.000 2.453 33 c HN 0.528 nan 8.230 nan 0.000 0.599 34 M N 5.934 125.661 119.600 0.211 0.000 2.472 34 M HA 0.603 5.082 4.480 -0.001 0.000 0.331 34 M C 0.427 176.884 176.300 0.261 0.000 1.170 34 M CA -0.142 55.277 55.300 0.199 0.000 1.009 34 M CB 1.187 33.813 32.600 0.044 0.000 1.672 34 M HN 0.893 nan 8.290 nan 0.000 0.453 35 G N 1.003 109.880 108.800 0.129 0.000 2.672 35 G HA2 0.722 4.682 3.960 -0.001 0.000 0.292 35 G HA3 0.722 4.682 3.960 -0.001 0.000 0.292 35 G C -2.525 172.261 174.900 -0.190 0.000 1.375 35 G CA -0.543 44.561 45.100 0.007 0.000 0.890 35 G HN 0.671 nan 8.290 nan 0.000 0.476 36 W N -0.170 121.168 121.300 0.063 0.000 2.587 36 W HA 0.726 5.383 4.660 -0.004 0.000 0.324 36 W C -0.827 175.682 176.519 -0.017 0.000 1.040 36 W CA -0.573 56.867 57.345 0.158 0.000 1.222 36 W CB 2.059 31.644 29.460 0.209 0.000 1.381 36 W HN 0.325 nan 8.180 nan 0.000 0.483 37 F N 2.060 122.202 119.950 0.319 0.000 2.618 37 F HA 0.691 5.214 4.527 -0.006 0.000 0.332 37 F C 0.327 176.232 175.800 0.174 0.000 1.061 37 F CA -1.338 56.761 58.000 0.166 0.000 0.974 37 F CB 1.911 41.051 39.000 0.233 0.000 1.310 37 F HN 0.212 nan 8.300 nan 0.000 0.491 38 R N 1.029 121.619 120.500 0.151 0.000 2.774 38 R HA 0.491 4.830 4.340 -0.001 0.000 0.272 38 R C -1.831 174.466 176.300 -0.005 0.000 1.000 38 R CA -1.055 54.956 56.100 -0.149 0.000 0.906 38 R CB 2.152 31.949 30.300 -0.838 0.000 1.227 38 R HN 0.576 nan 8.270 nan 0.000 0.468 39 Q N 2.691 122.494 119.800 0.006 0.000 2.394 39 Q HA 0.297 4.637 4.340 -0.001 0.000 0.261 39 Q C -1.014 174.973 176.000 -0.022 0.000 1.023 39 Q CA -0.583 55.240 55.803 0.033 0.000 0.720 39 Q CB 1.455 30.280 28.738 0.144 0.000 1.241 39 Q HN 0.603 nan 8.270 nan 0.000 0.483 40 R N 2.901 123.378 120.500 -0.039 0.000 2.679 40 R HA 0.290 4.629 4.340 -0.001 0.000 0.269 40 R C -2.220 174.078 176.300 -0.002 0.000 1.076 40 R CA -1.540 54.547 56.100 -0.021 0.000 1.160 40 R CB 0.047 30.336 30.300 -0.018 0.000 1.054 40 R HN 0.388 nan 8.270 nan 0.000 0.507 41 P HA -0.043 nan 4.420 nan 0.000 0.261 41 P C 0.269 177.571 177.300 0.003 0.000 1.183 41 P CA 0.959 64.064 63.100 0.008 0.000 0.761 41 P CB 0.479 32.186 31.700 0.012 0.000 0.785 42 G N 1.699 110.500 108.800 0.002 0.000 2.187 42 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.261 42 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.261 42 G C 0.102 174.998 174.900 -0.007 0.000 1.000 42 G CA 0.110 45.208 45.100 -0.003 0.000 0.718 42 G HN 0.485 nan 8.290 nan 0.000 0.519 43 K N 0.435 120.830 120.400 -0.009 0.000 2.340 43 K HA 0.444 4.763 4.320 -0.001 0.000 0.244 43 K C 0.470 177.058 176.600 -0.021 0.000 0.973 43 K CA -0.837 55.442 56.287 -0.014 0.000 0.828 43 K CB 1.544 34.035 32.500 -0.015 0.000 1.226 43 K HN 0.387 nan 8.250 nan 0.000 0.437 44 E N 1.497 121.682 120.200 -0.025 0.000 2.404 44 E HA 0.044 4.393 4.350 -0.001 0.000 0.261 44 E C 0.055 176.633 176.600 -0.037 0.000 1.074 44 E CA -0.305 56.073 56.400 -0.037 0.000 0.917 44 E CB 0.731 30.413 29.700 -0.031 0.000 0.965 44 E HN 0.359 nan 8.360 nan 0.000 0.433 45 R N 1.051 121.515 120.500 -0.060 0.000 2.570 45 R HA -0.012 4.328 4.340 -0.001 0.000 0.277 45 R C 0.123 176.440 176.300 0.029 0.000 1.039 45 R CA 0.323 56.403 56.100 -0.033 0.000 1.065 45 R CB 0.399 30.598 30.300 -0.169 0.000 0.964 45 R HN 0.764 nan 8.270 nan 0.000 0.428 46 E N 2.391 122.623 120.200 0.054 0.000 2.367 46 E HA 0.380 4.730 4.350 -0.001 0.000 0.273 46 E C -0.685 175.732 176.600 -0.305 0.000 0.903 46 E CA -1.255 55.095 56.400 -0.082 0.000 0.764 46 E CB 1.397 31.004 29.700 -0.155 0.000 1.252 46 E HN 0.644 nan 8.360 nan 0.000 0.446 47 G N 0.476 108.666 108.800 -1.017 0.000 2.491 47 G HA2 0.319 4.278 3.960 -0.001 0.000 0.242 47 G HA3 0.319 4.278 3.960 -0.001 0.000 0.242 47 G C 0.213 174.256 174.900 -1.427 0.000 1.266 47 G CA -0.268 43.465 45.100 -2.278 0.000 0.844 47 G HN 0.327 nan 8.290 nan 0.000 0.571 48 V N 1.412 120.742 119.914 -0.973 0.000 3.054 48 V HA 0.607 4.727 4.120 -0.001 0.000 0.227 48 V C 1.113 177.344 176.094 0.230 0.000 1.252 48 V CA 1.375 63.585 62.300 -0.149 0.000 1.279 48 V CB -0.116 31.818 31.823 0.185 0.000 1.118 48 V HN 1.104 nan 8.190 nan 0.000 0.504 49 A N 0.805 123.812 122.820 0.313 0.000 2.606 49 A HA 0.905 5.225 4.320 -0.001 0.000 0.293 49 A C -1.015 176.761 177.584 0.319 0.000 1.082 49 A CA -0.659 51.579 52.037 0.336 0.000 0.685 49 A CB 1.735 20.940 19.000 0.342 0.000 1.284 49 A HN 0.460 nan 8.150 nan 0.000 0.408 50 R N 0.287 120.831 120.500 0.073 0.000 2.710 50 R HA 0.858 5.197 4.340 -0.001 0.000 0.270 50 R C -1.746 174.569 176.300 0.024 0.000 1.021 50 R CA -0.668 55.511 56.100 0.132 0.000 0.889 50 R CB 1.568 31.980 30.300 0.187 0.000 1.243 50 R HN 0.892 nan 8.270 nan 0.000 0.464 51 I N 1.435 122.067 120.570 0.104 0.000 2.619 51 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 51 I C -0.988 175.191 176.117 0.103 0.000 1.100 51 I CA -1.119 60.230 61.300 0.081 0.000 1.043 51 I CB 2.441 40.510 38.000 0.116 0.000 1.239 51 I HN 0.654 nan 8.210 nan 0.000 0.420 52 N N 3.895 122.654 118.700 0.098 0.000 2.374 52 N HA 0.161 4.900 4.740 -0.001 0.000 0.241 52 N C 0.159 175.754 175.510 0.141 0.000 1.262 52 N CA 0.517 53.661 53.050 0.156 0.000 0.880 52 N CB 1.097 39.723 38.487 0.231 0.000 1.105 52 N HN 0.835 nan 8.380 nan 0.000 0.438 53 G N 0.157 109.020 108.800 0.104 0.000 2.494 53 G HA2 0.372 4.331 3.960 -0.001 0.000 0.270 53 G HA3 0.372 4.331 3.960 -0.001 0.000 0.270 53 G C 0.180 175.035 174.900 -0.074 0.000 1.423 53 G CA -0.591 44.510 45.100 0.001 0.000 1.055 53 G HN 0.681 nan 8.290 nan 0.000 0.536 54 L N -0.635 120.477 121.223 -0.184 0.000 3.737 54 L HA -0.260 4.080 4.340 -0.001 0.000 0.418 54 L C 1.640 178.493 176.870 -0.027 0.000 1.216 54 L CA 0.432 55.159 54.840 -0.187 0.000 0.915 54 L CB -2.006 39.792 42.059 -0.435 0.000 1.834 54 L HN 1.709 nan 8.230 nan 0.000 0.943 55 G N -1.278 107.530 108.800 0.014 0.000 2.168 55 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.257 55 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.257 55 G C 0.685 175.637 174.900 0.087 0.000 0.997 55 G CA 0.414 45.544 45.100 0.049 0.000 0.708 55 G HN 1.100 nan 8.290 nan 0.000 0.520 56 G N -1.312 107.568 108.800 0.133 0.000 2.636 56 G HA2 0.551 4.511 3.960 -0.001 0.000 0.246 56 G HA3 0.551 4.511 3.960 -0.001 0.000 0.246 56 G C 1.178 176.142 174.900 0.107 0.000 1.216 56 G CA 0.701 45.896 45.100 0.159 0.000 0.854 56 G HN 1.427 nan 8.290 nan 0.000 0.572 57 V N -2.530 117.435 119.914 0.084 0.000 3.477 57 V HA 0.395 4.514 4.120 -0.001 0.000 0.297 57 V C 0.726 176.860 176.094 0.067 0.000 1.433 57 V CA -0.146 62.200 62.300 0.077 0.000 1.052 57 V CB -0.577 31.287 31.823 0.068 0.000 0.895 57 V HN 0.422 nan 8.190 nan 0.000 0.438 58 K N 2.405 122.831 120.400 0.045 0.000 2.185 58 K HA 0.585 4.904 4.320 -0.001 0.000 0.271 58 K C 0.267 176.875 176.600 0.013 0.000 1.013 58 K CA 0.532 56.831 56.287 0.022 0.000 0.943 58 K CB 1.378 33.865 32.500 -0.022 0.000 0.998 58 K HN 0.635 nan 8.250 nan 0.000 0.468 59 T N -2.044 112.509 114.554 -0.001 0.000 2.901 59 T HA 0.800 5.150 4.350 -0.001 0.000 0.293 59 T C -0.990 173.607 174.700 -0.173 0.000 1.084 59 T CA -1.052 60.994 62.100 -0.089 0.000 1.008 59 T CB 1.978 70.815 68.868 -0.052 0.000 1.170 59 T HN 0.595 nan 8.240 nan 0.000 0.509 60 A N 0.597 123.188 122.820 -0.383 0.000 2.556 60 A HA 0.836 5.156 4.320 -0.001 0.000 0.294 60 A C -2.107 175.159 177.584 -0.531 0.000 1.091 60 A CA -0.968 50.870 52.037 -0.330 0.000 0.704 60 A CB 1.266 20.093 19.000 -0.289 0.000 1.300 60 A HN 0.819 nan 8.150 nan 0.000 0.406 61 Y N -0.346 120.043 120.300 0.149 0.000 2.534 61 Y HA 0.609 5.158 4.550 -0.003 0.000 0.345 61 Y C 0.608 176.696 175.900 0.314 0.000 1.031 61 Y CA -0.199 58.055 58.100 0.258 0.000 1.022 61 Y CB 2.127 40.677 38.460 0.150 0.000 1.292 61 Y HN 1.027 nan 8.280 nan 0.000 0.459 62 A N 1.343 124.468 122.820 0.507 0.000 2.498 62 A HA 0.082 4.402 4.320 -0.001 0.000 0.239 62 A C 0.805 178.499 177.584 0.184 0.000 1.068 62 A CA 0.002 52.223 52.037 0.307 0.000 0.766 62 A CB 0.065 19.111 19.000 0.076 0.000 1.003 62 A HN 0.906 nan 8.150 nan 0.000 0.497 63 D N 1.265 121.746 120.400 0.135 0.000 2.158 63 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 63 D C 2.309 178.609 176.300 -0.001 0.000 0.995 63 D CA 2.210 56.251 54.000 0.068 0.000 0.846 63 D CB -0.131 40.704 40.800 0.059 0.000 0.941 63 D HN 0.699 nan 8.370 nan 0.000 0.456 64 S N -0.474 115.211 115.700 -0.026 0.000 2.442 64 S HA -0.120 4.350 4.470 -0.001 0.000 0.236 64 S C 1.848 176.326 174.600 -0.203 0.000 1.007 64 S CA 1.142 59.288 58.200 -0.091 0.000 0.965 64 S CB -0.239 62.910 63.200 -0.085 0.000 0.773 64 S HN 0.258 nan 8.310 nan 0.000 0.504 65 V N -3.372 116.400 119.914 -0.238 0.000 3.477 65 V HA 0.430 4.550 4.120 -0.001 0.000 0.297 65 V C 0.398 176.290 176.094 -0.338 0.000 1.433 65 V CA -0.654 61.340 62.300 -0.509 0.000 1.052 65 V CB -0.349 31.000 31.823 -0.791 0.000 0.895 65 V HN 0.156 nan 8.190 nan 0.000 0.438 66 K N 1.647 121.948 120.400 -0.166 0.000 2.436 66 K HA 0.058 4.378 4.320 -0.001 0.000 0.275 66 K C 0.520 176.993 176.600 -0.212 0.000 0.999 66 K CA 1.127 57.304 56.287 -0.184 0.000 0.980 66 K CB 0.345 32.825 32.500 -0.034 0.000 0.919 66 K HN 0.528 nan 8.250 nan 0.000 0.484 67 D N 1.575 121.810 120.400 -0.274 0.000 2.705 67 D HA -0.213 4.427 4.640 -0.001 0.000 0.187 67 D C 0.953 177.178 176.300 -0.125 0.000 1.015 67 D CA 1.512 55.409 54.000 -0.171 0.000 1.030 67 D CB -0.339 40.401 40.800 -0.099 0.000 1.100 67 D HN 0.651 nan 8.370 nan 0.000 0.439 68 R N -0.979 119.440 120.500 -0.135 0.000 2.167 68 R HA 0.166 4.505 4.340 -0.001 0.000 0.201 68 R C 0.569 177.016 176.300 0.246 0.000 1.024 68 R CA 0.396 56.500 56.100 0.006 0.000 1.053 68 R CB 0.486 30.753 30.300 -0.055 0.000 0.987 68 R HN -0.024 nan 8.270 nan 0.000 0.493 69 F N 0.605 120.449 119.950 -0.177 0.000 2.492 69 F HA 0.423 4.948 4.527 -0.002 0.000 0.327 69 F C 0.159 175.852 175.800 -0.179 0.000 1.079 69 F CA -1.258 56.666 58.000 -0.126 0.000 0.967 69 F CB 1.947 40.934 39.000 -0.022 0.000 1.169 69 F HN -0.303 nan 8.300 nan 0.000 0.472 70 T N 3.940 118.587 114.554 0.155 0.000 2.879 70 T HA 0.475 4.825 4.350 -0.001 0.000 0.290 70 T C -0.501 174.386 174.700 0.311 0.000 0.993 70 T CA -0.403 61.834 62.100 0.228 0.000 0.975 70 T CB 1.697 70.633 68.868 0.113 0.000 0.981 70 T HN 0.497 nan 8.240 nan 0.000 0.439 71 I N 3.468 124.328 120.570 0.485 0.000 2.440 71 I HA 0.682 4.852 4.170 -0.001 0.000 0.294 71 I C -0.052 176.246 176.117 0.302 0.000 0.995 71 I CA 0.070 61.588 61.300 0.364 0.000 1.306 71 I CB 0.812 39.034 38.000 0.371 0.000 1.407 71 I HN 0.819 nan 8.210 nan 0.000 0.501 72 S N 6.849 122.735 115.700 0.310 0.000 2.625 72 S HA 0.616 5.086 4.470 -0.001 0.000 0.271 72 S C -0.933 173.846 174.600 0.299 0.000 1.161 72 S CA -1.010 57.350 58.200 0.267 0.000 0.820 72 S CB 1.955 65.292 63.200 0.228 0.000 1.137 72 S HN 0.821 nan 8.310 nan 0.000 0.470 73 R N 0.400 121.041 120.500 0.235 0.000 2.575 73 R HA 0.459 4.799 4.340 -0.001 0.000 0.293 73 R C -2.054 174.367 176.300 0.202 0.000 0.983 73 R CA -0.379 55.840 56.100 0.198 0.000 0.887 73 R CB 1.558 31.933 30.300 0.125 0.000 1.184 73 R HN 0.770 nan 8.270 nan 0.000 0.445 74 D N 3.139 123.679 120.400 0.233 0.000 2.443 74 D HA 0.134 4.773 4.640 -0.001 0.000 0.221 74 D C -0.014 176.352 176.300 0.110 0.000 1.097 74 D CA -0.328 53.791 54.000 0.200 0.000 0.865 74 D CB 1.012 42.000 40.800 0.313 0.000 1.034 74 D HN 0.497 nan 8.370 nan 0.000 0.511 75 N N 2.711 121.461 118.700 0.083 0.000 2.309 75 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 75 N C 1.489 177.025 175.510 0.043 0.000 1.018 75 N CA 0.994 54.076 53.050 0.054 0.000 0.876 75 N CB -0.042 38.474 38.487 0.049 0.000 0.972 75 N HN 0.542 nan 8.380 nan 0.000 0.434 76 A N 0.632 123.483 122.820 0.051 0.000 2.066 76 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 76 A C 1.791 179.398 177.584 0.039 0.000 1.157 76 A CA 1.011 53.072 52.037 0.041 0.000 0.670 76 A CB 0.018 19.043 19.000 0.041 0.000 0.804 76 A HN 0.053 nan 8.150 nan 0.000 0.453 77 E N -0.662 119.570 120.200 0.054 0.000 2.474 77 E HA -0.007 4.343 4.350 -0.001 0.000 0.195 77 E C -0.062 176.542 176.600 0.006 0.000 1.039 77 E CA -0.106 56.322 56.400 0.045 0.000 0.881 77 E CB -0.091 29.666 29.700 0.095 0.000 0.970 77 E HN 0.518 nan 8.360 nan 0.000 0.486 78 N N 1.247 119.946 118.700 -0.001 0.000 2.716 78 N HA -0.152 4.587 4.740 -0.001 0.000 0.250 78 N C -1.409 174.056 175.510 -0.076 0.000 1.033 78 N CA 0.959 53.987 53.050 -0.035 0.000 0.727 78 N CB -1.044 37.416 38.487 -0.046 0.000 0.950 78 N HN -0.043 nan 8.380 nan 0.000 0.541 79 T N -0.578 113.923 114.554 -0.088 0.000 2.912 79 T HA 0.603 4.952 4.350 -0.001 0.000 0.299 79 T C -0.436 174.095 174.700 -0.281 0.000 1.052 79 T CA -0.514 61.458 62.100 -0.213 0.000 0.996 79 T CB 2.293 70.999 68.868 -0.269 0.000 1.070 79 T HN -0.051 nan 8.240 nan 0.000 0.465 80 V N 3.120 122.854 119.914 -0.299 0.000 2.628 80 V HA 0.593 4.713 4.120 -0.001 0.000 0.306 80 V C -1.293 174.729 176.094 -0.119 0.000 1.045 80 V CA -0.780 61.450 62.300 -0.117 0.000 0.905 80 V CB 1.454 33.271 31.823 -0.010 0.000 0.997 80 V HN 0.808 nan 8.190 nan 0.000 0.436 81 Y N 3.526 124.031 120.300 0.341 0.000 2.509 81 Y HA 0.735 5.284 4.550 -0.001 0.000 0.341 81 Y C -0.343 175.659 175.900 0.170 0.000 1.038 81 Y CA -1.019 57.231 58.100 0.251 0.000 1.089 81 Y CB 1.908 40.426 38.460 0.097 0.000 1.241 81 Y HN 0.456 nan 8.280 nan 0.000 0.468 82 L N 2.756 123.906 121.223 -0.122 0.000 2.377 82 L HA 0.459 4.798 4.340 -0.001 0.000 0.270 82 L C -1.011 175.627 176.870 -0.387 0.000 0.991 82 L CA -0.710 53.841 54.840 -0.482 0.000 0.851 82 L CB 1.321 42.565 42.059 -1.358 0.000 1.218 82 L HN 0.625 nan 8.230 nan 0.000 0.420 83 Q N 5.080 124.756 119.800 -0.207 0.000 2.337 83 Q HA 0.482 4.821 4.340 -0.001 0.000 0.255 83 Q C -1.271 174.535 176.000 -0.323 0.000 0.997 83 Q CA 0.411 56.087 55.803 -0.213 0.000 0.925 83 Q CB 0.792 29.470 28.738 -0.099 0.000 1.212 83 Q HN 0.650 nan 8.270 nan 0.000 0.436 84 M N 4.270 123.574 119.600 -0.493 0.000 2.047 84 M HA 0.425 4.905 4.480 -0.001 0.000 0.342 84 M C -0.697 175.452 176.300 -0.252 0.000 1.058 84 M CA -0.569 54.303 55.300 -0.714 0.000 0.991 84 M CB 1.017 32.819 32.600 -1.329 0.000 1.474 84 M HN 0.491 nan 8.290 nan 0.000 0.419 85 N N 0.461 119.161 118.700 -0.002 0.000 2.483 85 N HA 0.306 5.046 4.740 -0.001 0.000 0.285 85 N C 0.098 175.676 175.510 0.113 0.000 1.210 85 N CA -0.366 52.702 53.050 0.031 0.000 0.931 85 N CB 1.699 40.198 38.487 0.019 0.000 1.220 85 N HN 0.665 nan 8.380 nan 0.000 0.542 86 S N -0.271 115.463 115.700 0.055 0.000 3.549 86 S HA -0.176 4.293 4.470 -0.001 0.000 0.366 86 S C -0.012 174.643 174.600 0.090 0.000 1.012 86 S CA -0.011 58.222 58.200 0.054 0.000 1.141 86 S CB -1.532 61.691 63.200 0.037 0.000 0.910 86 S HN 0.379 nan 8.310 nan 0.000 0.471 87 L N 0.908 122.187 121.223 0.093 0.000 2.483 87 L HA 0.193 4.532 4.340 -0.001 0.000 0.276 87 L C 0.783 177.701 176.870 0.080 0.000 1.213 87 L CA 0.692 55.604 54.840 0.121 0.000 0.843 87 L CB 0.344 42.436 42.059 0.055 0.000 1.107 87 L HN 0.298 nan 8.230 nan 0.000 0.487 88 K N 3.249 123.704 120.400 0.093 0.000 2.328 88 K HA 0.339 4.658 4.320 -0.001 0.000 0.246 88 K C -1.940 174.700 176.600 0.066 0.000 0.955 88 K CA -1.657 54.666 56.287 0.060 0.000 0.817 88 K CB 1.726 34.252 32.500 0.043 0.000 1.208 88 K HN 0.127 nan 8.250 nan 0.000 0.432 89 P HA -0.203 nan 4.420 nan 0.000 0.219 89 P C 0.779 178.113 177.300 0.057 0.000 1.146 89 P CA 1.183 64.311 63.100 0.048 0.000 0.808 89 P CB 0.341 32.062 31.700 0.035 0.000 0.779 90 E N -0.040 120.190 120.200 0.051 0.000 2.333 90 E HA -0.170 4.179 4.350 -0.001 0.000 0.198 90 E C 1.135 177.783 176.600 0.080 0.000 1.007 90 E CA 1.097 57.525 56.400 0.047 0.000 0.845 90 E CB -0.961 28.755 29.700 0.026 0.000 0.766 90 E HN 0.182 nan 8.360 nan 0.000 0.507 91 D N -0.110 120.368 120.400 0.129 0.000 2.363 91 D HA -0.035 4.604 4.640 -0.001 0.000 0.220 91 D C -0.086 176.381 176.300 0.280 0.000 0.994 91 D CA 0.424 54.574 54.000 0.249 0.000 0.890 91 D CB -0.187 40.832 40.800 0.364 0.000 0.906 91 D HN 0.077 nan 8.370 nan 0.000 0.530 92 T N 1.354 116.009 114.554 0.167 0.000 2.908 92 T HA 0.381 4.731 4.350 -0.001 0.000 0.301 92 T C 0.264 175.049 174.700 0.141 0.000 1.019 92 T CA 0.151 62.342 62.100 0.151 0.000 1.152 92 T CB 0.844 69.762 68.868 0.083 0.000 0.966 92 T HN 0.177 nan 8.240 nan 0.000 0.540 93 A N 3.431 126.358 122.820 0.177 0.000 2.522 93 A HA 0.571 4.890 4.320 -0.001 0.000 0.291 93 A C -1.215 176.411 177.584 0.071 0.000 1.039 93 A CA -0.952 51.107 52.037 0.037 0.000 0.643 93 A CB 0.706 19.573 19.000 -0.223 0.000 1.310 93 A HN 0.725 nan 8.150 nan 0.000 0.436 94 I N 1.143 121.691 120.570 -0.038 0.000 2.371 94 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 94 I C -0.945 175.027 176.117 -0.242 0.000 1.028 94 I CA 0.002 61.232 61.300 -0.117 0.000 1.345 94 I CB 0.498 38.363 38.000 -0.225 0.000 1.407 94 I HN 0.569 nan 8.210 nan 0.000 0.501 95 Y N 5.645 125.842 120.300 -0.171 0.000 2.330 95 Y HA 0.434 4.987 4.550 0.005 0.000 0.336 95 Y C -0.608 175.305 175.900 0.022 0.000 1.036 95 Y CA -0.377 57.758 58.100 0.058 0.000 1.125 95 Y CB 1.197 39.733 38.460 0.127 0.000 1.194 95 Y HN 0.348 nan 8.280 nan 0.000 0.469 96 Y N 2.088 122.691 120.300 0.505 0.000 2.393 96 Y HA 0.486 5.033 4.550 -0.006 0.000 0.341 96 Y C 0.173 176.217 175.900 0.239 0.000 0.988 96 Y CA -1.337 56.995 58.100 0.386 0.000 1.078 96 Y CB 1.174 39.877 38.460 0.406 0.000 1.203 96 Y HN 0.695 nan 8.280 nan 0.000 0.453 97 c N 0.870 119.449 118.600 -0.036 0.000 2.351 97 c HA 1.018 5.587 4.570 -0.001 0.000 0.359 97 c C 0.065 173.970 174.090 -0.308 0.000 1.193 97 c CA -0.646 55.344 56.329 -0.564 0.000 2.270 97 c CB 0.367 42.147 42.510 -1.217 0.000 2.369 97 c HN 1.041 nan 8.230 nan 0.000 0.553 98 A N 0.882 123.439 122.820 -0.438 0.000 2.604 98 A HA 0.958 5.278 4.320 -0.001 0.000 0.295 98 A C -0.755 176.721 177.584 -0.180 0.000 1.067 98 A CA 0.070 51.757 52.037 -0.584 0.000 0.683 98 A CB 1.018 19.204 19.000 -1.357 0.000 1.281 98 A HN 2.477 nan 8.150 nan 0.000 0.407 99 A N 1.093 123.849 122.820 -0.106 0.000 2.435 99 A HA 0.753 5.073 4.320 -0.001 0.000 0.304 99 A C -0.278 177.297 177.584 -0.015 0.000 1.064 99 A CA -0.674 51.401 52.037 0.063 0.000 0.727 99 A CB 1.036 19.950 19.000 -0.143 0.000 1.284 99 A HN 0.755 nan 8.150 nan 0.000 0.415 100 K N 0.229 120.528 120.400 -0.167 0.000 2.132 100 K HA 0.267 4.587 4.320 -0.001 0.000 0.240 100 K C -0.085 176.563 176.600 0.079 0.000 1.036 100 K CA 0.018 56.146 56.287 -0.265 0.000 0.888 100 K CB 0.225 32.508 32.500 -0.362 0.000 1.071 100 K HN 0.609 nan 8.250 nan 0.000 0.502 101 F N 0.304 120.294 119.950 0.067 0.000 2.407 101 F HA -0.052 4.473 4.527 -0.002 0.000 0.299 101 F C 0.743 176.744 175.800 0.335 0.000 1.097 101 F CA 0.621 58.711 58.000 0.150 0.000 1.422 101 F CB 0.417 39.404 39.000 -0.022 0.000 1.067 101 F HN 0.217 nan 8.300 nan 0.000 0.539 102 S N -1.628 114.237 115.700 0.274 0.000 2.556 102 S HA 0.400 4.869 4.470 -0.001 0.000 0.271 102 S C -2.662 171.588 174.600 -0.584 0.000 1.135 102 S CA -1.408 56.751 58.200 -0.069 0.000 0.858 102 S CB 1.871 65.053 63.200 -0.030 0.000 1.114 102 S HN -0.354 nan 8.310 nan 0.000 0.468 103 P HA 0.433 nan 4.420 nan 0.000 0.265 103 P C 0.281 177.313 177.300 -0.447 0.000 1.187 103 P CA 0.681 63.304 63.100 -0.796 0.000 0.766 103 P CB 0.199 31.584 31.700 -0.526 0.000 0.820 104 G N 0.891 109.448 108.800 -0.404 0.000 2.356 104 G HA2 0.221 4.181 3.960 -0.001 0.000 0.288 104 G HA3 0.221 4.181 3.960 -0.001 0.000 0.288 104 G C -1.909 172.810 174.900 -0.302 0.000 1.302 104 G CA -0.763 44.105 45.100 -0.388 0.000 0.887 104 G HN 0.196 nan 8.290 nan 0.000 0.521 105 Y N -0.676 119.574 120.300 -0.082 0.000 2.374 105 Y HA 0.462 5.011 4.550 -0.001 0.000 0.322 105 Y C 1.929 177.780 175.900 -0.082 0.000 1.275 105 Y CA -0.561 57.498 58.100 -0.067 0.000 1.307 105 Y CB 1.181 39.608 38.460 -0.055 0.000 1.282 105 Y HN 0.604 nan 8.280 nan 0.000 0.509 106 c N 0.141 118.806 118.600 0.108 0.000 2.450 106 c HA 0.133 4.703 4.570 -0.001 0.000 0.279 106 c C 1.907 175.979 174.090 -0.029 0.000 1.335 106 c CA 1.019 57.342 56.329 -0.010 0.000 1.749 106 c CB -1.218 41.280 42.510 -0.020 0.000 1.963 106 c HN 1.213 nan 8.230 nan 0.000 0.501 107 G N -0.462 108.333 108.800 -0.009 0.000 2.143 107 G HA2 0.087 4.046 3.960 -0.001 0.000 0.248 107 G HA3 0.087 4.046 3.960 -0.001 0.000 0.248 107 G C 0.848 175.712 174.900 -0.059 0.000 0.991 107 G CA 0.629 45.715 45.100 -0.024 0.000 0.689 107 G HN 1.656 nan 8.290 nan 0.000 0.522 108 G N -1.863 106.876 108.800 -0.102 0.000 2.136 108 G HA2 0.249 4.209 3.960 -0.001 0.000 0.242 108 G HA3 0.249 4.209 3.960 -0.001 0.000 0.242 108 G C 0.482 175.269 174.900 -0.188 0.000 0.989 108 G CA 1.404 46.419 45.100 -0.142 0.000 0.682 108 G HN 2.666 nan 8.290 nan 0.000 0.522 109 S N -1.987 113.596 115.700 -0.195 0.000 2.579 109 S HA 0.626 5.096 4.470 -0.001 0.000 0.272 109 S C 0.169 174.729 174.600 -0.067 0.000 1.141 109 S CA -0.303 57.804 58.200 -0.155 0.000 0.843 109 S CB 0.836 64.045 63.200 0.015 0.000 1.122 109 S HN 0.493 nan 8.310 nan 0.000 0.468 110 W N 1.591 123.062 121.300 0.284 0.000 3.256 110 W HA 0.327 4.992 4.660 0.008 0.000 0.269 110 W C 0.867 177.751 176.519 0.608 0.000 1.310 110 W CA -0.557 57.082 57.345 0.490 0.000 1.673 110 W CB 0.155 29.828 29.460 0.354 0.000 1.115 110 W HN 0.497 nan 8.180 nan 0.000 0.686 111 S N 0.637 116.651 115.700 0.524 0.000 2.617 111 S HA 0.092 4.562 4.470 -0.001 0.000 0.269 111 S C 0.466 175.254 174.600 0.313 0.000 1.292 111 S CA -0.321 58.115 58.200 0.394 0.000 1.010 111 S CB 0.460 63.800 63.200 0.233 0.000 0.944 111 S HN 0.408 nan 8.310 nan 0.000 0.536 112 N N -0.849 118.029 118.700 0.297 0.000 2.776 112 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 112 N C -1.194 174.425 175.510 0.183 0.000 1.111 112 N CA 0.229 53.431 53.050 0.254 0.000 0.711 112 N CB -1.679 36.895 38.487 0.145 0.000 1.065 112 N HN 0.375 nan 8.380 nan 0.000 0.556 113 F N 0.036 120.086 119.950 0.167 0.000 2.412 113 F HA 0.481 5.009 4.527 0.001 0.000 0.348 113 F C 1.809 177.440 175.800 -0.283 0.000 1.102 113 F CA 0.682 58.606 58.000 -0.127 0.000 1.196 113 F CB 1.327 40.142 39.000 -0.308 0.000 1.144 113 F HN 0.092 nan 8.300 nan 0.000 0.541 114 G N 2.019 110.405 108.800 -0.689 0.000 2.709 114 G HA2 0.059 4.019 3.960 -0.001 0.000 0.197 114 G HA3 0.059 4.019 3.960 -0.001 0.000 0.197 114 G C -0.735 173.598 174.900 -0.945 0.000 1.111 114 G CA 0.134 44.389 45.100 -1.408 0.000 0.716 114 G HN 0.432 nan 8.290 nan 0.000 0.754 115 Y N -0.674 119.199 120.300 -0.713 0.000 2.360 115 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 115 Y C -0.930 174.615 175.900 -0.593 0.000 1.039 115 Y CA -1.190 56.645 58.100 -0.440 0.000 1.109 115 Y CB 1.543 39.773 38.460 -0.384 0.000 1.201 115 Y HN 0.079 nan 8.280 nan 0.000 0.458 116 W N 0.769 122.071 121.300 0.003 0.000 2.998 116 W HA 0.615 5.277 4.660 0.003 0.000 0.335 116 W C 0.190 176.709 176.519 0.001 0.000 1.110 116 W CA -1.112 56.203 57.345 -0.049 0.000 1.230 116 W CB 1.759 31.140 29.460 -0.132 0.000 1.405 116 W HN 0.734 nan 8.180 nan 0.000 0.493 117 G N 1.147 110.103 108.800 0.260 0.000 2.651 117 G HA2 0.114 4.073 3.960 -0.001 0.000 0.260 117 G HA3 0.114 4.073 3.960 -0.001 0.000 0.260 117 G C 0.460 175.557 174.900 0.328 0.000 1.216 117 G CA -0.245 44.984 45.100 0.216 0.000 0.913 117 G HN 0.466 nan 8.290 nan 0.000 0.535 118 Q N -0.401 119.532 119.800 0.221 0.000 2.378 118 Q HA 0.186 4.525 4.340 -0.001 0.000 0.205 118 Q C 1.333 177.466 176.000 0.222 0.000 0.954 118 Q CA 0.997 56.932 55.803 0.220 0.000 0.901 118 Q CB 0.000 28.810 28.738 0.119 0.000 0.981 118 Q HN 1.178 nan 8.270 nan 0.000 0.483 119 G N -0.029 108.833 108.800 0.104 0.000 2.619 119 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 119 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 119 G C -0.940 173.901 174.900 -0.097 0.000 1.256 119 G CA -0.257 44.692 45.100 -0.252 0.000 0.826 119 G HN 0.085 nan 8.290 nan 0.000 0.619 120 T N -0.306 114.202 114.554 -0.076 0.000 2.921 120 T HA 0.570 4.920 4.350 -0.001 0.000 0.297 120 T C -0.128 174.584 174.700 0.020 0.000 1.013 120 T CA -0.189 61.915 62.100 0.008 0.000 0.990 120 T CB 1.674 70.581 68.868 0.064 0.000 1.023 120 T HN 1.006 nan 8.240 nan 0.000 0.447 121 Q N 2.994 122.801 119.800 0.011 0.000 2.304 121 Q HA 0.506 4.846 4.340 -0.001 0.000 0.260 121 Q C -1.265 174.758 176.000 0.038 0.000 0.965 121 Q CA -0.041 55.782 55.803 0.034 0.000 0.898 121 Q CB 0.736 29.483 28.738 0.015 0.000 1.196 121 Q HN 0.481 nan 8.270 nan 0.000 0.402 122 V N 4.774 124.744 119.914 0.095 0.000 2.376 122 V HA 0.436 4.556 4.120 -0.001 0.000 0.287 122 V C -0.616 175.519 176.094 0.067 0.000 1.015 122 V CA -0.631 61.686 62.300 0.029 0.000 0.834 122 V CB 1.830 33.606 31.823 -0.077 0.000 1.001 122 V HN 0.893 nan 8.190 nan 0.000 0.428 123 T N 4.633 119.200 114.554 0.021 0.000 2.797 123 T HA 0.676 5.025 4.350 -0.001 0.000 0.279 123 T C -0.469 174.241 174.700 0.015 0.000 0.991 123 T CA -0.438 61.678 62.100 0.028 0.000 0.979 123 T CB 1.767 70.644 68.868 0.015 0.000 0.943 123 T HN 0.322 nan 8.240 nan 0.000 0.444 124 V N 2.827 122.758 119.914 0.030 0.000 2.531 124 V HA 0.571 4.691 4.120 -0.001 0.000 0.301 124 V C -0.219 175.888 176.094 0.022 0.000 1.034 124 V CA -0.768 61.546 62.300 0.023 0.000 0.865 124 V CB 1.973 33.821 31.823 0.041 0.000 0.995 124 V HN 0.942 nan 8.190 nan 0.000 0.424 125 S N 2.477 118.184 115.700 0.011 0.000 2.532 125 S HA 0.776 5.245 4.470 -0.001 0.000 0.301 125 S C 0.122 174.729 174.600 0.013 0.000 1.083 125 S CA -0.621 57.584 58.200 0.007 0.000 1.025 125 S CB 2.035 65.231 63.200 -0.008 0.000 1.056 125 S HN 0.968 nan 8.310 nan 0.000 0.494 126 S N 0.794 116.506 115.700 0.019 0.000 2.748 126 S HA 0.582 5.051 4.470 -0.001 0.000 0.299 126 S C -0.204 174.421 174.600 0.041 0.000 1.119 126 S CA -0.670 57.555 58.200 0.041 0.000 0.997 126 S CB 0.331 63.560 63.200 0.050 0.000 1.223 126 S HN 0.816 nan 8.310 nan 0.000 0.541 127 H N 0.000 119.072 119.070 0.003 0.000 2.539 127 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 127 H CA 0.000 56.049 56.048 0.002 0.000 1.023 127 H CB 0.000 29.762 29.762 0.001 0.000 1.292 127 H HN 0.000 nan 8.280 nan 0.000 0.496