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 2co3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSXXXXXXXQ KSVDIVFSSP QDLTVSLIPV SGLKAGKNAP SAKIAKLVVN DATA SEQUENCE STTLKEFGVR GISNNVVDST GTAWRVAGKN TGKEIGVGLS SDSLRRSDST DATA SEQUENCE EKWNGVNWMT FNSNDTLDIV LTGPAQNVTA DTYPITLDVV GY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 11 K N 1.407 121.810 120.400 0.005 0.000 2.469 11 K HA 0.699 5.023 4.320 0.006 0.000 0.254 11 K C -1.376 175.228 176.600 0.008 0.000 0.939 11 K CA -0.701 55.589 56.287 0.006 0.000 0.812 11 K CB 2.380 34.884 32.500 0.007 0.000 1.301 11 K HN 0.639 nan 8.250 nan 0.000 0.433 12 S N 0.217 115.922 115.700 0.008 0.000 2.570 12 S HA 0.699 5.172 4.470 0.006 0.000 0.286 12 S C -1.280 173.327 174.600 0.011 0.000 1.099 12 S CA -0.761 57.445 58.200 0.010 0.000 0.913 12 S CB 2.397 65.603 63.200 0.010 0.000 1.085 12 S HN 0.330 nan 8.310 nan 0.000 0.480 13 V N 1.450 121.371 119.914 0.012 0.000 3.120 13 V HA 0.409 4.532 4.120 0.006 0.000 0.303 13 V C -1.871 174.232 176.094 0.014 0.000 1.238 13 V CA -0.838 61.469 62.300 0.011 0.000 1.008 13 V CB 2.400 34.227 31.823 0.006 0.000 1.064 13 V HN 0.922 nan 8.190 nan 0.000 0.434 14 D N 5.241 125.648 120.400 0.012 0.000 2.359 14 D HA 0.418 5.062 4.640 0.006 0.000 0.230 14 D C -0.094 176.215 176.300 0.014 0.000 1.118 14 D CA 0.103 54.114 54.000 0.019 0.000 0.844 14 D CB 1.582 42.392 40.800 0.018 0.000 1.059 14 D HN 0.405 nan 8.370 nan 0.000 0.493 15 I N 1.840 122.430 120.570 0.033 0.000 2.441 15 I HA 0.096 4.269 4.170 0.006 0.000 0.287 15 I C 0.169 176.308 176.117 0.037 0.000 1.049 15 I CA -0.475 60.836 61.300 0.018 0.000 1.381 15 I CB 1.080 39.133 38.000 0.090 0.000 1.409 15 I HN -0.077 nan 8.210 nan 0.000 0.523 16 V N 7.341 127.213 119.914 -0.069 0.000 2.409 16 V HA 0.394 4.517 4.120 0.006 0.000 0.291 16 V C -0.563 175.442 176.094 -0.149 0.000 1.020 16 V CA -0.519 61.764 62.300 -0.029 0.000 0.848 16 V CB 1.429 33.231 31.823 -0.034 0.000 0.990 16 V HN 0.364 nan 8.190 nan 0.000 0.430 17 F N 3.309 123.259 119.950 -0.001 0.000 2.444 17 F HA 0.755 5.286 4.527 0.006 0.000 0.342 17 F C 0.547 176.346 175.800 -0.002 0.000 1.121 17 F CA -0.105 57.894 58.000 -0.002 0.000 0.997 17 F CB 2.216 41.215 39.000 -0.001 0.000 1.130 17 F HN 0.595 nan 8.300 nan 0.000 0.454 18 S N 0.450 116.234 115.700 0.140 0.000 2.671 18 S HA 0.706 5.179 4.470 0.006 0.000 0.277 18 S C -0.604 174.036 174.600 0.068 0.000 1.165 18 S CA -0.925 57.327 58.200 0.087 0.000 0.822 18 S CB 1.073 64.298 63.200 0.041 0.000 1.150 18 S HN 0.615 nan 8.310 nan 0.000 0.479 19 S N 0.272 116.000 115.700 0.046 0.000 2.608 19 S HA 0.525 4.998 4.470 0.006 0.000 0.261 19 S C -2.825 171.788 174.600 0.022 0.000 1.314 19 S CA -0.833 57.388 58.200 0.035 0.000 0.992 19 S CB -0.994 62.221 63.200 0.025 0.000 0.935 19 S HN 0.617 nan 8.310 nan 0.000 0.564 20 P HA 0.122 nan 4.420 nan 0.000 0.262 20 P C -0.517 176.783 177.300 0.001 0.000 1.182 20 P CA 0.290 63.394 63.100 0.006 0.000 0.761 20 P CB 0.266 31.969 31.700 0.006 0.000 0.795 21 Q N 2.013 121.809 119.800 -0.007 0.000 2.248 21 Q HA 0.182 4.526 4.340 0.006 0.000 0.263 21 Q C 0.670 176.663 176.000 -0.013 0.000 1.007 21 Q CA -0.530 55.267 55.803 -0.010 0.000 0.877 21 Q CB 1.087 29.815 28.738 -0.016 0.000 1.315 21 Q HN 0.382 nan 8.270 nan 0.000 0.454 22 D N 0.442 120.835 120.400 -0.012 0.000 2.310 22 D HA 0.019 4.663 4.640 0.006 0.000 0.212 22 D C 0.428 176.719 176.300 -0.015 0.000 0.965 22 D CA 0.873 54.867 54.000 -0.010 0.000 0.879 22 D CB 0.474 41.269 40.800 -0.008 0.000 0.921 22 D HN 0.383 nan 8.370 nan 0.000 0.510 23 L N -2.007 119.198 121.223 -0.029 0.000 2.545 23 L HA 0.446 4.790 4.340 0.006 0.000 0.258 23 L C -1.133 175.696 176.870 -0.069 0.000 0.942 23 L CA -0.876 53.933 54.840 -0.052 0.000 0.855 23 L CB 2.222 44.239 42.059 -0.071 0.000 1.374 23 L HN -0.279 nan 8.230 nan 0.000 0.411 24 T N 0.296 114.803 114.554 -0.079 0.000 2.756 24 T HA 0.675 5.029 4.350 0.006 0.000 0.290 24 T C -0.248 174.387 174.700 -0.109 0.000 0.985 24 T CA -0.630 61.421 62.100 -0.082 0.000 0.955 24 T CB 1.347 70.174 68.868 -0.069 0.000 0.930 24 T HN 0.463 nan 8.240 nan 0.000 0.451 25 V N 3.743 123.592 119.914 -0.108 0.000 2.394 25 V HA 0.576 4.700 4.120 0.006 0.000 0.282 25 V C 0.128 176.171 176.094 -0.086 0.000 1.031 25 V CA -0.632 61.595 62.300 -0.122 0.000 0.881 25 V CB 1.464 33.216 31.823 -0.118 0.000 0.982 25 V HN 1.080 nan 8.190 nan 0.000 0.451 26 S N 5.283 120.934 115.700 -0.081 0.000 2.502 26 S HA 0.711 5.185 4.470 0.006 0.000 0.304 26 S C -0.924 173.650 174.600 -0.043 0.000 1.097 26 S CA -0.462 57.705 58.200 -0.056 0.000 1.045 26 S CB 1.694 64.863 63.200 -0.051 0.000 1.019 26 S HN 0.543 nan 8.310 nan 0.000 0.481 27 L N 4.165 125.373 121.223 -0.025 0.000 2.342 27 L HA 0.647 4.991 4.340 0.006 0.000 0.276 27 L C -1.793 175.076 176.870 -0.001 0.000 0.997 27 L CA -0.484 54.352 54.840 -0.007 0.000 0.838 27 L CB 0.714 42.778 42.059 0.009 0.000 1.224 27 L HN 0.533 nan 8.230 nan 0.000 0.416 28 I N 8.056 128.625 120.570 -0.002 0.000 2.355 28 I HA 0.484 4.658 4.170 0.006 0.000 0.288 28 I C -2.050 174.070 176.117 0.006 0.000 0.999 28 I CA -1.935 59.365 61.300 -0.000 0.000 1.163 28 I CB 1.427 39.423 38.000 -0.006 0.000 1.316 28 I HN 0.473 nan 8.210 nan 0.000 0.454 29 P HA 0.183 nan 4.420 nan 0.000 0.277 29 P C -0.527 176.778 177.300 0.007 0.000 1.240 29 P CA -0.269 62.840 63.100 0.014 0.000 0.798 29 P CB 1.272 32.986 31.700 0.023 0.000 0.979 30 V N 2.282 122.198 119.914 0.003 0.000 2.530 30 V HA 0.117 4.241 4.120 0.006 0.000 0.282 30 V C 0.940 177.036 176.094 0.004 0.000 1.048 30 V CA 0.218 62.517 62.300 -0.001 0.000 0.997 30 V CB 0.715 32.533 31.823 -0.009 0.000 0.987 30 V HN 0.584 nan 8.190 nan 0.000 0.477 31 S N 2.813 118.515 115.700 0.004 0.000 2.616 31 S HA 0.601 5.075 4.470 0.006 0.000 0.277 31 S C 1.077 175.680 174.600 0.005 0.000 1.234 31 S CA 0.374 58.577 58.200 0.006 0.000 1.028 31 S CB 1.352 64.555 63.200 0.005 0.000 0.988 31 S HN 1.487 nan 8.310 nan 0.000 0.522 32 G N 1.036 109.840 108.800 0.007 0.000 2.143 32 G HA2 -0.216 3.748 3.960 0.006 0.000 0.249 32 G HA3 -0.216 3.748 3.960 0.006 0.000 0.249 32 G C -0.033 174.869 174.900 0.004 0.000 0.981 32 G CA -0.231 44.873 45.100 0.005 0.000 0.665 32 G HN 0.571 nan 8.290 nan 0.000 0.528 33 L N 0.695 121.922 121.223 0.006 0.000 2.499 33 L HA 0.249 4.593 4.340 0.006 0.000 0.273 33 L C 0.576 177.451 176.870 0.009 0.000 1.195 33 L CA 0.087 54.928 54.840 0.002 0.000 0.882 33 L CB 0.441 42.502 42.059 0.002 0.000 1.133 33 L HN -0.036 nan 8.230 nan 0.000 0.483 34 K N 3.342 123.744 120.400 0.002 0.000 2.185 34 K HA 0.516 4.839 4.320 0.006 0.000 0.269 34 K C -0.101 176.504 176.600 0.008 0.000 0.987 34 K CA -0.439 55.852 56.287 0.006 0.000 0.865 34 K CB 1.775 34.275 32.500 0.000 0.000 1.090 34 K HN 0.628 nan 8.250 nan 0.000 0.450 35 A N 1.706 124.537 122.820 0.020 0.000 2.406 35 A HA 0.568 4.892 4.320 0.006 0.000 0.243 35 A C 0.838 178.429 177.584 0.011 0.000 1.082 35 A CA 1.042 53.095 52.037 0.026 0.000 0.786 35 A CB -0.189 18.834 19.000 0.038 0.000 1.029 35 A HN 0.868 nan 8.150 nan 0.000 0.495 36 G N 0.069 108.874 108.800 0.008 0.000 2.447 36 G HA2 0.006 3.970 3.960 0.006 0.000 0.220 36 G HA3 0.006 3.970 3.960 0.006 0.000 0.220 36 G C -0.150 174.743 174.900 -0.011 0.000 1.261 36 G CA -0.073 45.027 45.100 0.000 0.000 1.000 36 G HN 1.097 nan 8.290 nan 0.000 0.515 37 K N 0.525 120.917 120.400 -0.013 0.000 2.451 37 K HA 0.267 4.590 4.320 0.006 0.000 0.280 37 K C 0.149 176.734 176.600 -0.025 0.000 1.020 37 K CA 0.247 56.522 56.287 -0.020 0.000 1.008 37 K CB 0.011 32.501 32.500 -0.016 0.000 0.917 37 K HN 0.529 nan 8.250 nan 0.000 0.478 38 N N 1.337 120.016 118.700 -0.035 0.000 2.381 38 N HA 0.348 5.092 4.740 0.006 0.000 0.294 38 N C -1.242 174.244 175.510 -0.039 0.000 1.216 38 N CA -0.678 52.349 53.050 -0.040 0.000 0.803 38 N CB 1.884 40.338 38.487 -0.055 0.000 1.372 38 N HN 0.661 nan 8.380 nan 0.000 0.500 39 A N 1.331 124.129 122.820 -0.037 0.000 2.386 39 A HA 0.425 4.749 4.320 0.006 0.000 0.248 39 A C -2.256 175.303 177.584 -0.042 0.000 1.082 39 A CA -0.880 51.136 52.037 -0.034 0.000 0.789 39 A CB -0.339 18.644 19.000 -0.029 0.000 1.025 39 A HN 0.358 nan 8.150 nan 0.000 0.490 40 P HA 0.157 nan 4.420 nan 0.000 0.268 40 P C 0.290 177.563 177.300 -0.045 0.000 1.204 40 P CA 0.727 63.801 63.100 -0.043 0.000 0.768 40 P CB 0.702 32.382 31.700 -0.033 0.000 0.842 41 S N -0.124 115.543 115.700 -0.056 0.000 3.521 41 S HA -0.208 4.265 4.470 0.006 0.000 0.328 41 S C 0.614 175.181 174.600 -0.055 0.000 1.165 41 S CA 0.692 58.858 58.200 -0.056 0.000 0.941 41 S CB -1.740 61.436 63.200 -0.041 0.000 0.951 41 S HN 0.854 nan 8.310 nan 0.000 0.539 42 A N 1.117 123.901 122.820 -0.060 0.000 2.546 42 A HA 0.301 4.625 4.320 0.006 0.000 0.243 42 A C 0.580 178.128 177.584 -0.061 0.000 1.063 42 A CA 0.434 52.438 52.037 -0.055 0.000 0.757 42 A CB 0.231 19.196 19.000 -0.059 0.000 0.991 42 A HN 0.484 nan 8.150 nan 0.000 0.503 43 K N 1.653 122.025 120.400 -0.047 0.000 2.350 43 K HA 0.302 4.626 4.320 0.006 0.000 0.279 43 K C 0.709 177.280 176.600 -0.048 0.000 1.027 43 K CA 0.248 56.507 56.287 -0.046 0.000 0.969 43 K CB 0.658 33.140 32.500 -0.030 0.000 0.954 43 K HN 0.739 nan 8.250 nan 0.000 0.474 44 I N -2.020 118.518 120.570 -0.055 0.000 4.592 44 I HA 0.385 4.559 4.170 0.006 0.000 0.329 44 I C 0.078 176.180 176.117 -0.026 0.000 1.309 44 I CA -0.348 60.923 61.300 -0.048 0.000 1.243 44 I CB 1.030 38.983 38.000 -0.078 0.000 1.241 44 I HN 0.430 nan 8.210 nan 0.000 0.434 45 A N 1.913 124.720 122.820 -0.023 0.000 2.597 45 A HA 0.665 4.989 4.320 0.006 0.000 0.292 45 A C -1.588 175.992 177.584 -0.006 0.000 1.057 45 A CA -0.770 51.264 52.037 -0.005 0.000 0.674 45 A CB 1.245 20.253 19.000 0.013 0.000 1.278 45 A HN 0.302 nan 8.150 nan 0.000 0.416 46 K N 0.543 120.942 120.400 -0.002 0.000 2.345 46 K HA 0.765 5.089 4.320 0.006 0.000 0.255 46 K C -1.444 175.151 176.600 -0.007 0.000 0.934 46 K CA -0.674 55.609 56.287 -0.006 0.000 0.801 46 K CB 2.130 34.626 32.500 -0.008 0.000 1.137 46 K HN 0.679 nan 8.250 nan 0.000 0.424 47 L N 3.326 124.542 121.223 -0.013 0.000 2.280 47 L HA 0.398 4.742 4.340 0.006 0.000 0.287 47 L C -1.480 175.361 176.870 -0.049 0.000 1.023 47 L CA -0.423 54.401 54.840 -0.028 0.000 0.819 47 L CB 1.643 43.689 42.059 -0.021 0.000 1.212 47 L HN 0.588 nan 8.230 nan 0.000 0.420 48 V N 6.043 125.919 119.914 -0.064 0.000 2.409 48 V HA 0.491 4.615 4.120 0.006 0.000 0.291 48 V C -0.352 175.662 176.094 -0.134 0.000 1.020 48 V CA -0.667 61.591 62.300 -0.070 0.000 0.848 48 V CB 1.646 33.442 31.823 -0.045 0.000 0.990 48 V HN 0.510 nan 8.190 nan 0.000 0.430 49 V N 5.198 124.997 119.914 -0.192 0.000 2.384 49 V HA 0.465 4.589 4.120 0.006 0.000 0.287 49 V C -0.141 175.853 176.094 -0.167 0.000 1.020 49 V CA -0.563 61.535 62.300 -0.336 0.000 0.850 49 V CB 1.487 32.746 31.823 -0.940 0.000 0.987 49 V HN 0.963 nan 8.190 nan 0.000 0.436 50 N N 2.304 120.930 118.700 -0.122 0.000 2.335 50 N HA 0.785 5.528 4.740 0.006 0.000 0.304 50 N C -1.004 174.482 175.510 -0.040 0.000 1.135 50 N CA -0.438 52.582 53.050 -0.050 0.000 0.817 50 N CB 2.062 40.526 38.487 -0.039 0.000 1.294 50 N HN 0.636 nan 8.380 nan 0.000 0.497 51 S N -1.037 114.661 115.700 -0.003 0.000 2.535 51 S HA 0.326 4.800 4.470 0.006 0.000 0.272 51 S C -0.212 174.396 174.600 0.013 0.000 1.149 51 S CA -0.649 57.554 58.200 0.005 0.000 0.888 51 S CB 0.917 64.132 63.200 0.026 0.000 1.110 51 S HN 0.658 nan 8.310 nan 0.000 0.463 52 T N -0.469 114.089 114.554 0.007 0.000 3.069 52 T HA 0.162 4.515 4.350 0.006 0.000 0.252 52 T C 1.274 175.981 174.700 0.011 0.000 1.053 52 T CA 0.825 62.931 62.100 0.009 0.000 0.964 52 T CB -0.099 68.772 68.868 0.004 0.000 1.005 52 T HN 0.707 nan 8.240 nan 0.000 0.532 53 T N -0.732 113.829 114.554 0.012 0.000 2.964 53 T HA 0.459 4.813 4.350 0.006 0.000 0.250 53 T C 0.338 175.047 174.700 0.015 0.000 0.982 53 T CA -0.424 61.682 62.100 0.010 0.000 0.959 53 T CB -0.074 68.796 68.868 0.005 0.000 1.141 53 T HN 0.276 nan 8.240 nan 0.000 0.494 54 L N 1.380 122.618 121.223 0.026 0.000 2.334 54 L HA 0.571 4.915 4.340 0.006 0.000 0.276 54 L C 0.976 177.881 176.870 0.059 0.000 1.014 54 L CA -0.980 53.882 54.840 0.037 0.000 0.815 54 L CB 2.253 44.339 42.059 0.044 0.000 1.268 54 L HN -0.030 nan 8.230 nan 0.000 0.428 55 K N 0.793 121.223 120.400 0.051 0.000 2.166 55 K HA 0.112 4.436 4.320 0.006 0.000 0.201 55 K C -0.158 176.493 176.600 0.086 0.000 1.052 55 K CA 0.776 57.096 56.287 0.057 0.000 0.969 55 K CB 0.414 32.928 32.500 0.024 0.000 0.761 55 K HN 0.589 nan 8.250 nan 0.000 0.459 56 E N -0.430 119.821 120.200 0.085 0.000 2.416 56 E HA 0.427 4.780 4.350 0.006 0.000 0.273 56 E C -1.186 175.520 176.600 0.175 0.000 0.935 56 E CA -0.925 55.520 56.400 0.074 0.000 0.784 56 E CB 2.026 31.707 29.700 -0.032 0.000 1.301 56 E HN -0.042 nan 8.360 nan 0.000 0.454 57 F N -1.790 118.209 119.950 0.082 0.000 2.686 57 F HA 0.825 5.356 4.527 0.006 0.000 0.311 57 F C -0.502 175.407 175.800 0.182 0.000 1.128 57 F CA -0.934 57.117 58.000 0.084 0.000 0.946 57 F CB 1.160 40.212 39.000 0.088 0.000 1.336 57 F HN 0.466 nan 8.300 nan 0.000 0.457 58 G N 0.206 109.225 108.800 0.367 0.000 2.473 58 G HA2 0.670 4.634 3.960 0.006 0.000 0.321 58 G HA3 0.670 4.634 3.960 0.006 0.000 0.321 58 G C -2.116 173.255 174.900 0.785 0.000 1.200 58 G CA -1.242 44.137 45.100 0.465 0.000 0.963 58 G HN 1.303 nan 8.290 nan 0.000 0.483 59 V N 0.840 121.221 119.914 0.779 0.000 2.891 59 V HA 0.834 4.958 4.120 0.006 0.000 0.304 59 V C -1.112 175.121 176.094 0.231 0.000 1.171 59 V CA -0.901 61.745 62.300 0.576 0.000 0.943 59 V CB 2.008 34.108 31.823 0.461 0.000 1.037 59 V HN 0.932 nan 8.190 nan 0.000 0.427 60 R N 3.418 123.899 120.500 -0.031 0.000 2.771 60 R HA 0.704 5.048 4.340 0.006 0.000 0.274 60 R C -0.185 175.906 176.300 -0.349 0.000 0.987 60 R CA -0.402 55.505 56.100 -0.322 0.000 0.908 60 R CB 2.302 32.135 30.300 -0.778 0.000 1.213 60 R HN 0.940 nan 8.270 nan 0.000 0.468 61 G N 1.813 110.236 108.800 -0.628 0.000 2.395 61 G HA2 0.415 4.378 3.960 0.006 0.000 0.283 61 G HA3 0.415 4.378 3.960 0.006 0.000 0.283 61 G C -0.314 174.008 174.900 -0.964 0.000 1.178 61 G CA -0.418 43.915 45.100 -1.278 0.000 0.837 61 G HN 0.238 nan 8.290 nan 0.000 0.518 62 I N 1.294 121.439 120.570 -0.708 0.000 2.321 62 I HA 0.525 4.698 4.170 0.006 0.000 0.291 62 I C 0.256 176.109 176.117 -0.441 0.000 0.998 62 I CA -0.308 60.732 61.300 -0.434 0.000 1.227 62 I CB 0.738 38.603 38.000 -0.224 0.000 1.368 62 I HN 0.445 nan 8.210 nan 0.000 0.466 63 S N 4.470 119.968 115.700 -0.338 0.000 2.552 63 S HA 0.262 4.735 4.470 0.006 0.000 0.272 63 S C 0.427 174.979 174.600 -0.081 0.000 1.150 63 S CA -0.756 57.330 58.200 -0.191 0.000 0.849 63 S CB 1.131 64.201 63.200 -0.218 0.000 1.113 63 S HN 0.784 nan 8.310 nan 0.000 0.458 64 N N 1.924 120.616 118.700 -0.013 0.000 2.467 64 N HA 0.027 4.771 4.740 0.006 0.000 0.184 64 N C 0.346 175.871 175.510 0.025 0.000 1.106 64 N CA 0.100 53.151 53.050 0.000 0.000 0.892 64 N CB -0.118 38.376 38.487 0.012 0.000 0.969 64 N HN 0.514 nan 8.380 nan 0.000 0.454 65 N N 0.674 119.411 118.700 0.062 0.000 2.765 65 N HA 0.146 4.890 4.740 0.006 0.000 0.277 65 N C -1.390 174.200 175.510 0.133 0.000 1.750 65 N CA -0.383 52.718 53.050 0.085 0.000 0.827 65 N CB 0.949 39.494 38.487 0.097 0.000 1.200 65 N HN -0.098 nan 8.380 nan 0.000 0.494 66 V N 1.950 121.913 119.914 0.081 0.000 2.637 66 V HA 0.034 4.157 4.120 0.006 0.000 0.296 66 V C 1.367 177.516 176.094 0.093 0.000 1.046 66 V CA 0.029 62.393 62.300 0.106 0.000 1.066 66 V CB 1.417 33.236 31.823 -0.007 0.000 0.968 66 V HN 0.430 nan 8.190 nan 0.000 0.483 67 V N -0.095 119.891 119.914 0.119 0.000 3.380 67 V HA 0.401 4.525 4.120 0.006 0.000 0.307 67 V C 0.013 176.139 176.094 0.052 0.000 1.434 67 V CA 0.151 62.493 62.300 0.071 0.000 1.075 67 V CB 0.163 32.022 31.823 0.059 0.000 0.954 67 V HN 0.888 nan 8.190 nan 0.000 0.444 68 D N -1.528 118.907 120.400 0.057 0.000 2.559 68 D HA 0.334 4.978 4.640 0.006 0.000 0.250 68 D C 0.976 177.287 176.300 0.019 0.000 1.135 68 D CA 0.056 54.079 54.000 0.038 0.000 0.955 68 D CB 1.450 42.279 40.800 0.047 0.000 1.442 68 D HN -0.160 nan 8.370 nan 0.000 0.471 69 S N -1.100 114.607 115.700 0.011 0.000 2.423 69 S HA -0.110 4.364 4.470 0.006 0.000 0.231 69 S C 1.389 175.974 174.600 -0.025 0.000 1.014 69 S CA 1.820 60.018 58.200 -0.004 0.000 0.965 69 S CB -0.671 62.532 63.200 0.006 0.000 0.785 69 S HN 0.644 nan 8.310 nan 0.000 0.495 70 T N -2.178 112.368 114.554 -0.013 0.000 3.086 70 T HA 0.430 4.784 4.350 0.006 0.000 0.250 70 T C 1.355 176.000 174.700 -0.092 0.000 1.074 70 T CA 0.549 62.626 62.100 -0.038 0.000 0.988 70 T CB -0.029 68.853 68.868 0.024 0.000 0.988 70 T HN 0.710 nan 8.240 nan 0.000 0.530 71 G N 2.073 110.830 108.800 -0.071 0.000 2.198 71 G HA2 -0.302 3.662 3.960 0.006 0.000 0.260 71 G HA3 -0.302 3.662 3.960 0.006 0.000 0.260 71 G C 0.657 175.589 174.900 0.053 0.000 1.025 71 G CA 0.629 45.668 45.100 -0.103 0.000 0.769 71 G HN 0.877 nan 8.290 nan 0.000 0.507 72 T N -3.619 111.036 114.554 0.168 0.000 3.069 72 T HA 0.700 5.054 4.350 0.006 0.000 0.252 72 T C 0.681 175.575 174.700 0.322 0.000 1.053 72 T CA 1.083 63.350 62.100 0.278 0.000 0.964 72 T CB 1.010 69.992 68.868 0.191 0.000 1.005 72 T HN 1.779 nan 8.240 nan 0.000 0.532 73 A N 0.949 123.988 122.820 0.365 0.000 2.517 73 A HA 0.724 5.048 4.320 0.006 0.000 0.297 73 A C -1.537 176.276 177.584 0.382 0.000 1.050 73 A CA -1.352 50.808 52.037 0.204 0.000 0.694 73 A CB 1.243 20.279 19.000 0.060 0.000 1.277 73 A HN 0.658 nan 8.150 nan 0.000 0.400 74 W N 0.795 122.081 121.300 -0.023 0.000 2.923 74 W HA 0.811 5.473 4.660 0.004 0.000 0.373 74 W C -1.184 175.325 176.519 -0.016 0.000 1.205 74 W CA -0.895 56.437 57.345 -0.021 0.000 1.180 74 W CB 0.843 30.290 29.460 -0.022 0.000 1.477 74 W HN 0.667 nan 8.180 nan 0.000 0.581 75 R N 0.997 121.614 120.500 0.196 0.000 2.670 75 R HA 0.742 5.085 4.340 0.006 0.000 0.289 75 R C -1.599 174.805 176.300 0.173 0.000 0.965 75 R CA -1.150 54.986 56.100 0.059 0.000 0.899 75 R CB 2.565 32.894 30.300 0.048 0.000 1.173 75 R HN 0.378 nan 8.270 nan 0.000 0.456 76 V N 1.674 121.657 119.914 0.116 0.000 2.588 76 V HA 0.527 4.650 4.120 0.006 0.000 0.304 76 V C -0.253 175.990 176.094 0.249 0.000 1.042 76 V CA -0.917 61.511 62.300 0.214 0.000 0.877 76 V CB 1.787 33.759 31.823 0.249 0.000 0.996 76 V HN 0.933 nan 8.190 nan 0.000 0.425 77 A N 3.163 126.104 122.820 0.201 0.000 2.310 77 A HA 0.749 5.073 4.320 0.006 0.000 0.299 77 A C 0.702 178.339 177.584 0.087 0.000 1.147 77 A CA 0.102 52.240 52.037 0.167 0.000 0.818 77 A CB 0.721 19.772 19.000 0.085 0.000 1.096 77 A HN 1.181 nan 8.150 nan 0.000 0.495 78 G N 0.709 109.475 108.800 -0.057 0.000 2.380 78 G HA2 0.280 4.244 3.960 0.006 0.000 0.242 78 G HA3 0.280 4.244 3.960 0.006 0.000 0.242 78 G C 0.734 175.478 174.900 -0.260 0.000 1.298 78 G CA 0.116 44.890 45.100 -0.542 0.000 0.878 78 G HN 0.960 nan 8.290 nan 0.000 0.542 79 K N 1.623 121.865 120.400 -0.264 0.000 2.097 79 K HA -0.099 4.225 4.320 0.006 0.000 0.206 79 K C 1.929 178.463 176.600 -0.110 0.000 1.049 79 K CA 1.821 58.026 56.287 -0.136 0.000 0.933 79 K CB 0.057 32.489 32.500 -0.113 0.000 0.717 79 K HN 0.508 nan 8.250 nan 0.000 0.442 80 N N -1.006 117.612 118.700 -0.137 0.000 2.402 80 N HA -0.052 4.692 4.740 0.006 0.000 0.174 80 N C 1.323 176.791 175.510 -0.071 0.000 1.027 80 N CA 1.611 54.607 53.050 -0.090 0.000 0.891 80 N CB 0.470 38.906 38.487 -0.084 0.000 1.016 80 N HN 0.488 nan 8.380 nan 0.000 0.439 81 T N -4.278 110.225 114.554 -0.086 0.000 2.959 81 T HA 0.341 4.695 4.350 0.006 0.000 0.254 81 T C 1.382 176.067 174.700 -0.025 0.000 1.003 81 T CA 0.730 62.804 62.100 -0.045 0.000 0.950 81 T CB 0.701 69.551 68.868 -0.030 0.000 1.090 81 T HN 0.202 nan 8.240 nan 0.000 0.503 82 G N 1.942 110.721 108.800 -0.034 0.000 2.179 82 G HA2 -0.242 3.722 3.960 0.006 0.000 0.260 82 G HA3 -0.242 3.722 3.960 0.006 0.000 0.260 82 G C 0.126 175.050 174.900 0.039 0.000 0.977 82 G CA 0.157 45.258 45.100 0.000 0.000 0.641 82 G HN 0.612 nan 8.290 nan 0.000 0.533 83 K N 1.373 121.807 120.400 0.056 0.000 2.382 83 K HA 0.340 4.664 4.320 0.006 0.000 0.275 83 K C 0.615 177.337 176.600 0.203 0.000 1.009 83 K CA 0.152 56.505 56.287 0.110 0.000 0.970 83 K CB 0.756 33.329 32.500 0.123 0.000 0.934 83 K HN 0.597 nan 8.250 nan 0.000 0.479 84 E N 2.018 122.305 120.200 0.144 0.000 2.222 84 E HA 0.460 4.814 4.350 0.006 0.000 0.272 84 E C 0.010 176.629 176.600 0.032 0.000 0.982 84 E CA -0.723 55.756 56.400 0.133 0.000 0.842 84 E CB 1.415 31.157 29.700 0.069 0.000 1.144 84 E HN 0.467 nan 8.360 nan 0.000 0.397 85 I N -2.541 117.987 120.570 -0.070 0.000 2.828 85 I HA 0.698 4.872 4.170 0.006 0.000 0.302 85 I C -0.115 175.890 176.117 -0.187 0.000 1.101 85 I CA -1.196 59.970 61.300 -0.223 0.000 1.031 85 I CB 2.128 39.828 38.000 -0.501 0.000 1.231 85 I HN 0.474 nan 8.210 nan 0.000 0.427 86 G N 3.417 112.098 108.800 -0.198 0.000 2.368 86 G HA2 0.613 4.577 3.960 0.006 0.000 0.320 86 G HA3 0.613 4.577 3.960 0.006 0.000 0.320 86 G C -0.531 174.181 174.900 -0.314 0.000 1.158 86 G CA -0.568 44.404 45.100 -0.213 0.000 0.912 86 G HN 0.893 nan 8.290 nan 0.000 0.456 87 V N 0.440 120.055 119.914 -0.498 0.000 3.126 87 V HA 1.093 5.217 4.120 0.006 0.000 0.314 87 V C 0.316 175.916 176.094 -0.822 0.000 1.138 87 V CA -0.246 61.666 62.300 -0.647 0.000 1.034 87 V CB 1.577 32.928 31.823 -0.787 0.000 1.075 87 V HN 1.773 nan 8.190 nan 0.000 0.442 88 G N 0.429 108.824 108.800 -0.675 0.000 2.313 88 G HA2 0.474 4.438 3.960 0.006 0.000 0.296 88 G HA3 0.474 4.438 3.960 0.006 0.000 0.296 88 G C -1.958 172.832 174.900 -0.183 0.000 1.356 88 G CA -0.936 43.883 45.100 -0.469 0.000 0.833 88 G HN 0.926 nan 8.290 nan 0.000 0.552 89 L N 1.489 122.704 121.223 -0.014 0.000 2.439 89 L HA 0.482 4.826 4.340 0.006 0.000 0.269 89 L C 1.662 178.532 176.870 0.001 0.000 1.179 89 L CA 0.150 55.002 54.840 0.019 0.000 0.828 89 L CB 1.166 43.277 42.059 0.088 0.000 1.106 89 L HN 0.857 nan 8.230 nan 0.000 0.467 90 S N 0.848 116.547 115.700 -0.002 0.000 2.589 90 S HA 0.104 4.578 4.470 0.006 0.000 0.265 90 S C 1.224 175.840 174.600 0.027 0.000 1.342 90 S CA -0.201 57.998 58.200 -0.001 0.000 1.005 90 S CB 0.772 63.971 63.200 -0.002 0.000 0.909 90 S HN 0.569 nan 8.310 nan 0.000 0.555 91 S N 0.889 116.601 115.700 0.019 0.000 2.382 91 S HA -0.109 4.365 4.470 0.006 0.000 0.228 91 S C 1.339 175.966 174.600 0.046 0.000 1.027 91 S CA 1.444 59.663 58.200 0.031 0.000 0.991 91 S CB -0.678 62.532 63.200 0.016 0.000 0.823 91 S HN 0.807 nan 8.310 nan 0.000 0.469 92 D N 1.071 121.494 120.400 0.038 0.000 2.117 92 D HA -0.027 4.617 4.640 0.006 0.000 0.197 92 D C 2.166 178.512 176.300 0.076 0.000 0.987 92 D CA 1.013 55.040 54.000 0.045 0.000 0.829 92 D CB -0.295 40.524 40.800 0.031 0.000 0.961 92 D HN 0.229 nan 8.370 nan 0.000 0.460 93 S N -0.269 115.481 115.700 0.084 0.000 2.368 93 S HA -0.027 4.447 4.470 0.006 0.000 0.224 93 S C 2.115 176.871 174.600 0.260 0.000 1.029 93 S CA 0.356 58.633 58.200 0.128 0.000 0.988 93 S CB -0.149 63.087 63.200 0.062 0.000 0.838 93 S HN 0.239 nan 8.310 nan 0.000 0.462 94 L N 1.159 122.511 121.223 0.215 0.000 2.127 94 L HA -0.086 4.257 4.340 0.006 0.000 0.211 94 L C 2.387 179.350 176.870 0.154 0.000 1.089 94 L CA 1.102 56.092 54.840 0.251 0.000 0.757 94 L CB -0.420 41.727 42.059 0.146 0.000 0.899 94 L HN 0.216 nan 8.230 nan 0.000 0.434 95 R N -0.105 120.460 120.500 0.109 0.000 2.328 95 R HA -0.069 4.274 4.340 0.006 0.000 0.207 95 R C 1.682 178.010 176.300 0.048 0.000 1.056 95 R CA 0.492 56.624 56.100 0.054 0.000 1.016 95 R CB -0.144 30.182 30.300 0.045 0.000 0.872 95 R HN 0.406 nan 8.270 nan 0.000 0.471 96 R N -0.194 120.377 120.500 0.119 0.000 2.317 96 R HA 0.099 4.443 4.340 0.006 0.000 0.208 96 R C 0.395 176.653 176.300 -0.071 0.000 0.914 96 R CA -0.006 56.161 56.100 0.112 0.000 1.060 96 R CB 0.629 31.085 30.300 0.260 0.000 1.015 96 R HN -0.108 nan 8.270 nan 0.000 0.498 97 S N 1.583 117.096 115.700 -0.312 0.000 2.438 97 S HA 0.043 4.517 4.470 0.006 0.000 0.293 97 S C 0.469 174.862 174.600 -0.345 0.000 1.141 97 S CA -0.830 56.948 58.200 -0.703 0.000 1.080 97 S CB 1.027 63.629 63.200 -0.997 0.000 0.978 97 S HN 0.300 nan 8.310 nan 0.000 0.479 98 D N 2.660 122.888 120.400 -0.287 0.000 2.349 98 D HA 0.126 4.770 4.640 0.006 0.000 0.214 98 D C 0.176 176.388 176.300 -0.146 0.000 1.063 98 D CA 0.016 53.915 54.000 -0.168 0.000 0.847 98 D CB 0.029 40.758 40.800 -0.118 0.000 0.933 98 D HN 0.435 nan 8.370 nan 0.000 0.513 99 S N -1.922 113.668 115.700 -0.183 0.000 2.552 99 S HA 0.552 5.026 4.470 0.006 0.000 0.272 99 S C -0.945 173.586 174.600 -0.115 0.000 1.150 99 S CA -0.841 57.286 58.200 -0.121 0.000 0.849 99 S CB 1.612 64.756 63.200 -0.094 0.000 1.113 99 S HN -0.069 nan 8.310 nan 0.000 0.458 100 T N 2.394 116.917 114.554 -0.052 0.000 2.807 100 T HA 0.600 4.953 4.350 0.006 0.000 0.279 100 T C -1.151 173.573 174.700 0.041 0.000 0.993 100 T CA -0.646 61.456 62.100 0.003 0.000 0.970 100 T CB 1.315 70.193 68.868 0.016 0.000 0.950 100 T HN 0.602 nan 8.240 nan 0.000 0.441 101 E N 2.111 122.369 120.200 0.096 0.000 2.195 101 E HA 0.354 4.708 4.350 0.006 0.000 0.271 101 E C -0.488 176.234 176.600 0.203 0.000 0.923 101 E CA -0.761 55.700 56.400 0.101 0.000 0.790 101 E CB 2.590 32.316 29.700 0.043 0.000 1.155 101 E HN 0.423 nan 8.360 nan 0.000 0.402 102 K N 2.307 122.813 120.400 0.176 0.000 2.213 102 K HA 0.294 4.618 4.320 0.006 0.000 0.270 102 K C -1.377 175.412 176.600 0.315 0.000 1.002 102 K CA -0.654 55.779 56.287 0.244 0.000 0.868 102 K CB 0.931 33.526 32.500 0.158 0.000 1.093 102 K HN 0.392 nan 8.250 nan 0.000 0.454 103 W N 5.728 127.128 121.300 0.166 0.000 2.499 103 W HA 0.300 4.963 4.660 0.005 0.000 0.320 103 W C -0.927 175.665 176.519 0.122 0.000 1.010 103 W CA -1.055 56.343 57.345 0.089 0.000 1.267 103 W CB -0.210 29.231 29.460 -0.031 0.000 1.316 103 W HN 0.923 nan 8.180 nan 0.000 0.431 104 N N 4.263 123.070 118.700 0.178 0.000 2.725 104 N HA -0.178 4.566 4.740 0.006 0.000 0.251 104 N C 1.005 176.528 175.510 0.021 0.000 1.031 104 N CA 1.389 54.439 53.050 -0.000 0.000 0.720 104 N CB -0.945 37.406 38.487 -0.228 0.000 0.930 104 N HN 1.133 nan 8.380 nan 0.000 0.543 105 G N -2.447 106.404 108.800 0.084 0.000 2.162 105 G HA2 -0.295 3.669 3.960 0.006 0.000 0.260 105 G HA3 -0.295 3.669 3.960 0.006 0.000 0.260 105 G C 0.019 174.967 174.900 0.081 0.000 0.976 105 G CA 0.331 45.472 45.100 0.068 0.000 0.655 105 G HN 0.458 nan 8.290 nan 0.000 0.533 106 V N 1.119 121.120 119.914 0.146 0.000 2.540 106 V HA 0.486 4.610 4.120 0.006 0.000 0.302 106 V C -0.223 176.031 176.094 0.267 0.000 1.035 106 V CA -1.427 60.962 62.300 0.148 0.000 0.873 106 V CB 1.807 33.713 31.823 0.138 0.000 0.992 106 V HN 0.269 nan 8.190 nan 0.000 0.428 107 N N 3.156 121.928 118.700 0.119 0.000 2.488 107 N HA 0.316 5.060 4.740 0.006 0.000 0.274 107 N C -1.246 174.308 175.510 0.074 0.000 1.111 107 N CA -0.091 53.048 53.050 0.148 0.000 0.974 107 N CB 1.116 39.641 38.487 0.063 0.000 1.089 107 N HN 0.622 nan 8.380 nan 0.000 0.465 108 W N 2.360 123.723 121.300 0.106 0.000 2.619 108 W HA 0.437 5.100 4.660 0.004 0.000 0.327 108 W C 0.110 176.668 176.519 0.065 0.000 1.027 108 W CA -0.540 56.876 57.345 0.119 0.000 1.233 108 W CB 0.749 30.305 29.460 0.160 0.000 1.370 108 W HN 0.160 nan 8.180 nan 0.000 0.453 109 M N 2.826 122.574 119.600 0.245 0.000 2.217 109 M HA 0.284 4.768 4.480 0.006 0.000 0.354 109 M C 0.381 176.692 176.300 0.019 0.000 1.225 109 M CA 0.447 55.787 55.300 0.066 0.000 1.137 109 M CB 0.718 33.340 32.600 0.038 0.000 1.576 109 M HN 0.279 nan 8.290 nan 0.000 0.461 110 T N 3.402 117.811 114.554 -0.242 0.000 2.875 110 T HA 0.656 5.010 4.350 0.006 0.000 0.284 110 T C -0.840 173.457 174.700 -0.672 0.000 0.995 110 T CA -0.198 61.729 62.100 -0.288 0.000 1.060 110 T CB 0.526 69.270 68.868 -0.206 0.000 0.967 110 T HN 0.294 nan 8.240 nan 0.000 0.476 111 F N 1.027 120.638 119.950 -0.566 0.000 2.629 111 F HA 0.443 4.973 4.527 0.006 0.000 0.316 111 F C 0.339 175.814 175.800 -0.542 0.000 1.081 111 F CA -1.353 56.303 58.000 -0.575 0.000 0.954 111 F CB 1.450 40.003 39.000 -0.745 0.000 1.337 111 F HN 0.304 nan 8.300 nan 0.000 0.474 112 N N 0.535 119.229 118.700 -0.010 0.000 2.529 112 N HA 0.259 5.003 4.740 0.006 0.000 0.278 112 N C -0.411 175.276 175.510 0.295 0.000 1.146 112 N CA -0.261 52.839 53.050 0.083 0.000 0.980 112 N CB 1.230 39.769 38.487 0.087 0.000 1.124 112 N HN 0.651 nan 8.380 nan 0.000 0.458 113 S N 1.460 117.364 115.700 0.339 0.000 2.596 113 S HA 0.166 4.639 4.470 0.006 0.000 0.260 113 S C 0.185 174.916 174.600 0.218 0.000 1.336 113 S CA -0.652 57.776 58.200 0.380 0.000 0.993 113 S CB 0.320 63.658 63.200 0.231 0.000 0.923 113 S HN 0.582 nan 8.310 nan 0.000 0.567 114 N N 0.726 119.511 118.700 0.142 0.000 2.726 114 N HA -0.139 4.605 4.740 0.006 0.000 0.253 114 N C -1.183 174.385 175.510 0.098 0.000 1.059 114 N CA 1.228 54.328 53.050 0.083 0.000 0.701 114 N CB -1.318 37.207 38.487 0.064 0.000 0.899 114 N HN 0.847 nan 8.380 nan 0.000 0.548 115 D N -0.886 119.584 120.400 0.117 0.000 2.583 115 D HA 0.482 5.126 4.640 0.006 0.000 0.248 115 D C -0.910 175.433 176.300 0.073 0.000 1.209 115 D CA 0.021 54.088 54.000 0.113 0.000 0.848 115 D CB 1.420 42.327 40.800 0.178 0.000 1.431 115 D HN -0.034 nan 8.370 nan 0.000 0.436 116 T N 1.527 116.111 114.554 0.051 0.000 2.779 116 T HA 0.561 4.915 4.350 0.006 0.000 0.280 116 T C -0.330 174.378 174.700 0.014 0.000 0.987 116 T CA -0.501 61.611 62.100 0.020 0.000 0.966 116 T CB 0.533 69.409 68.868 0.013 0.000 0.933 116 T HN 0.140 nan 8.240 nan 0.000 0.442 117 L N 3.185 124.399 121.223 -0.015 0.000 2.322 117 L HA 0.512 4.856 4.340 0.006 0.000 0.281 117 L C -0.178 176.678 176.870 -0.024 0.000 1.014 117 L CA -1.077 53.737 54.840 -0.043 0.000 0.815 117 L CB 1.432 43.404 42.059 -0.145 0.000 1.247 117 L HN 0.498 nan 8.230 nan 0.000 0.421 118 D N 3.427 123.819 120.400 -0.014 0.000 2.225 118 D HA 0.440 5.084 4.640 0.006 0.000 0.248 118 D C -0.381 175.906 176.300 -0.022 0.000 1.096 118 D CA -0.180 53.812 54.000 -0.014 0.000 0.863 118 D CB 2.505 43.298 40.800 -0.011 0.000 1.156 118 D HN 0.118 nan 8.370 nan 0.000 0.450 119 I N 2.064 122.617 120.570 -0.028 0.000 2.359 119 I HA 0.249 4.423 4.170 0.006 0.000 0.294 119 I C 0.430 176.493 176.117 -0.090 0.000 0.987 119 I CA -0.663 60.601 61.300 -0.059 0.000 1.225 119 I CB 1.579 39.556 38.000 -0.038 0.000 1.366 119 I HN 0.130 nan 8.210 nan 0.000 0.466 120 V N 3.707 123.543 119.914 -0.131 0.000 3.167 120 V HA 0.596 4.720 4.120 0.006 0.000 0.310 120 V C -0.612 175.375 176.094 -0.179 0.000 1.207 120 V CA -1.199 61.025 62.300 -0.127 0.000 1.059 120 V CB 1.962 33.731 31.823 -0.091 0.000 1.079 120 V HN 0.468 nan 8.190 nan 0.000 0.446 121 L N 3.081 124.211 121.223 -0.155 0.000 2.325 121 L HA 0.408 4.752 4.340 0.006 0.000 0.284 121 L C 1.015 177.798 176.870 -0.145 0.000 1.089 121 L CA 0.018 54.753 54.840 -0.175 0.000 0.836 121 L CB 1.108 43.077 42.059 -0.150 0.000 1.184 121 L HN 1.046 nan 8.230 nan 0.000 0.444 122 T N 0.568 115.023 114.554 -0.165 0.000 2.813 122 T HA 0.494 4.847 4.350 0.006 0.000 0.297 122 T C 0.975 175.621 174.700 -0.090 0.000 1.036 122 T CA -0.006 62.021 62.100 -0.122 0.000 1.044 122 T CB 1.466 70.255 68.868 -0.133 0.000 0.993 122 T HN 0.894 nan 8.240 nan 0.000 0.535 123 G N 2.155 110.916 108.800 -0.065 0.000 2.581 123 G HA2 -0.173 3.790 3.960 0.006 0.000 0.291 123 G HA3 -0.173 3.790 3.960 0.006 0.000 0.291 123 G C -2.358 172.515 174.900 -0.046 0.000 1.277 123 G CA -0.356 44.715 45.100 -0.049 0.000 0.959 123 G HN 0.940 nan 8.290 nan 0.000 0.554 124 P HA 0.453 nan 4.420 nan 0.000 0.269 124 P C 0.388 177.662 177.300 -0.043 0.000 1.217 124 P CA 0.625 63.703 63.100 -0.036 0.000 0.783 124 P CB 0.231 31.913 31.700 -0.030 0.000 0.898 125 A N 2.469 125.266 122.820 -0.038 0.000 2.565 125 A HA 0.007 4.331 4.320 0.006 0.000 0.237 125 A C 0.121 177.678 177.584 -0.045 0.000 1.053 125 A CA 0.451 52.463 52.037 -0.041 0.000 0.755 125 A CB -0.511 18.470 19.000 -0.032 0.000 0.980 125 A HN 0.519 nan 8.150 nan 0.000 0.506 126 Q N 1.161 120.927 119.800 -0.057 0.000 2.306 126 Q HA 0.290 4.633 4.340 0.006 0.000 0.265 126 Q C -0.557 175.412 176.000 -0.052 0.000 1.022 126 Q CA -0.892 54.874 55.803 -0.061 0.000 0.853 126 Q CB 1.592 30.276 28.738 -0.091 0.000 1.327 126 Q HN 0.761 nan 8.270 nan 0.000 0.449 127 N N 1.844 120.521 118.700 -0.039 0.000 2.462 127 N HA 0.197 4.941 4.740 0.006 0.000 0.242 127 N C -1.477 174.018 175.510 -0.024 0.000 1.010 127 N CA -0.077 52.957 53.050 -0.026 0.000 0.939 127 N CB 1.004 39.483 38.487 -0.014 0.000 1.127 127 N HN 0.275 nan 8.380 nan 0.000 0.509 128 V N 3.000 122.897 119.914 -0.028 0.000 2.407 128 V HA 0.238 4.361 4.120 0.006 0.000 0.278 128 V C 0.782 176.904 176.094 0.047 0.000 1.037 128 V CA -0.562 61.724 62.300 -0.022 0.000 0.900 128 V CB 1.296 33.071 31.823 -0.080 0.000 0.983 128 V HN 0.501 nan 8.190 nan 0.000 0.459 129 T N 4.552 119.172 114.554 0.110 0.000 2.884 129 T HA 0.406 4.760 4.350 0.006 0.000 0.298 129 T C 0.580 175.379 174.700 0.166 0.000 0.998 129 T CA -0.018 62.155 62.100 0.120 0.000 1.124 129 T CB 1.030 69.968 68.868 0.117 0.000 0.931 129 T HN 0.972 nan 8.240 nan 0.000 0.531 130 A N 3.597 126.474 122.820 0.095 0.000 2.545 130 A HA 0.434 4.758 4.320 0.006 0.000 0.253 130 A C 0.465 178.080 177.584 0.051 0.000 1.074 130 A CA 0.108 52.196 52.037 0.085 0.000 0.760 130 A CB -0.131 18.894 19.000 0.042 0.000 1.005 130 A HN 0.877 nan 8.150 nan 0.000 0.506 131 D N -0.094 120.334 120.400 0.047 0.000 2.827 131 D HA 0.321 4.965 4.640 0.006 0.000 0.336 131 D C -1.216 174.955 176.300 -0.215 0.000 1.374 131 D CA -0.199 53.700 54.000 -0.168 0.000 0.794 131 D CB 0.899 41.456 40.800 -0.405 0.000 1.364 131 D HN 0.337 nan 8.370 nan 0.000 0.464 132 T N 1.339 115.676 114.554 -0.362 0.000 2.779 132 T HA 0.563 4.916 4.350 0.006 0.000 0.280 132 T C -0.980 173.498 174.700 -0.370 0.000 0.987 132 T CA -0.210 61.767 62.100 -0.204 0.000 0.966 132 T CB 0.276 69.083 68.868 -0.103 0.000 0.933 132 T HN 0.138 nan 8.240 nan 0.000 0.442 133 Y N 4.187 124.497 120.300 0.016 0.000 2.447 133 Y HA 0.355 4.908 4.550 0.006 0.000 0.325 133 Y C -1.895 174.032 175.900 0.045 0.000 0.976 133 Y CA -2.583 55.533 58.100 0.027 0.000 1.280 133 Y CB 0.879 39.346 38.460 0.013 0.000 1.104 133 Y HN 0.444 nan 8.280 nan 0.000 0.486 134 P HA 0.343 nan 4.420 nan 0.000 0.275 134 P C -0.579 176.833 177.300 0.188 0.000 1.227 134 P CA -0.074 63.105 63.100 0.132 0.000 0.781 134 P CB 1.650 33.399 31.700 0.081 0.000 0.906 135 I N -1.448 119.233 120.570 0.184 0.000 2.730 135 I HA 0.638 4.811 4.170 0.006 0.000 0.298 135 I C -1.024 175.189 176.117 0.159 0.000 1.089 135 I CA -0.701 60.760 61.300 0.268 0.000 1.041 135 I CB 2.677 40.898 38.000 0.367 0.000 1.235 135 I HN 0.072 nan 8.210 nan 0.000 0.423 136 T N 6.220 120.830 114.554 0.094 0.000 2.881 136 T HA 0.577 4.931 4.350 0.006 0.000 0.290 136 T C -0.730 173.929 174.700 -0.068 0.000 1.000 136 T CA -0.502 61.602 62.100 0.005 0.000 0.978 136 T CB 1.663 70.508 68.868 -0.039 0.000 0.997 136 T HN 0.320 nan 8.240 nan 0.000 0.443 137 L N 2.897 124.111 121.223 -0.016 0.000 2.346 137 L HA 0.566 4.910 4.340 0.006 0.000 0.276 137 L C -0.446 176.429 176.870 0.008 0.000 1.006 137 L CA -0.545 54.280 54.840 -0.025 0.000 0.817 137 L CB 1.924 44.010 42.059 0.045 0.000 1.272 137 L HN 0.667 nan 8.230 nan 0.000 0.421 138 D N 2.402 122.828 120.400 0.043 0.000 2.408 138 D HA 0.423 5.067 4.640 0.006 0.000 0.243 138 D C -1.024 175.454 176.300 0.296 0.000 1.075 138 D CA -0.220 53.874 54.000 0.157 0.000 0.832 138 D CB 2.062 42.989 40.800 0.210 0.000 1.162 138 D HN 0.101 nan 8.370 nan 0.000 0.515 139 V N 3.821 123.862 119.914 0.212 0.000 2.459 139 V HA 0.459 4.583 4.120 0.006 0.000 0.295 139 V C 0.037 176.235 176.094 0.174 0.000 1.029 139 V CA -0.796 61.634 62.300 0.218 0.000 0.874 139 V CB 1.888 33.700 31.823 -0.018 0.000 0.985 139 V HN 0.371 nan 8.190 nan 0.000 0.438 140 V N 3.785 123.814 119.914 0.191 0.000 2.444 140 V HA 0.655 4.779 4.120 0.006 0.000 0.294 140 V C 0.692 176.804 176.094 0.030 0.000 1.022 140 V CA -0.404 61.891 62.300 -0.008 0.000 0.850 140 V CB 1.796 33.428 31.823 -0.319 0.000 0.992 140 V HN 0.969 nan 8.190 nan 0.000 0.426 141 G N 2.932 111.733 108.800 0.002 0.000 2.444 141 G HA2 0.704 4.668 3.960 0.006 0.000 0.268 141 G HA3 0.704 4.668 3.960 0.006 0.000 0.268 141 G C -0.726 174.143 174.900 -0.053 0.000 1.203 141 G CA 0.644 45.765 45.100 0.034 0.000 0.835 141 G HN 1.542 nan 8.290 nan 0.000 0.543 142 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 142 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 142 Y CA 0.000 nan 58.100 nan 0.000 1.940 142 Y CB 0.000 nan 38.460 nan 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758