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 2wh4_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 K N 2.118 122.533 120.400 0.025 0.000 2.586 2 K HA 0.291 4.611 4.320 0.000 0.000 0.280 2 K C -0.096 176.515 176.600 0.018 0.000 0.972 2 K CA 0.243 56.543 56.287 0.022 0.000 1.040 2 K CB 0.229 32.738 32.500 0.016 0.000 0.870 2 K HN 0.545 nan 8.250 nan 0.000 0.497 3 V N -0.919 119.005 119.914 0.017 0.000 3.202 3 V HA 0.623 4.743 4.120 0.000 0.000 0.306 3 V C -0.409 175.688 176.094 0.006 0.000 1.283 3 V CA -1.265 61.040 62.300 0.008 0.000 1.065 3 V CB 2.064 33.890 31.823 0.004 0.000 1.079 3 V HN 0.596 nan 8.190 nan 0.000 0.448 4 I N 1.573 122.142 120.570 -0.002 0.000 2.447 4 I HA 0.437 4.607 4.170 0.000 0.000 0.287 4 I C -0.208 175.904 176.117 -0.008 0.000 1.023 4 I CA -0.455 60.844 61.300 -0.002 0.000 1.083 4 I CB 1.826 39.824 38.000 -0.003 0.000 1.245 4 I HN 0.543 nan 8.210 nan 0.000 0.434 5 L N 5.845 127.066 121.223 -0.004 0.000 2.461 5 L HA 0.214 4.554 4.340 0.000 0.000 0.259 5 L C 0.787 177.650 176.870 -0.013 0.000 1.248 5 L CA 0.305 55.140 54.840 -0.009 0.000 0.823 5 L CB 0.429 42.489 42.059 0.002 0.000 1.111 5 L HN 0.636 nan 8.230 nan 0.000 0.516 6 L N -1.637 119.576 121.223 -0.017 0.000 3.923 6 L HA 0.306 4.646 4.340 0.000 0.000 0.374 6 L C 0.230 177.090 176.870 -0.017 0.000 1.137 6 L CA -0.022 54.806 54.840 -0.019 0.000 1.351 6 L CB 0.601 42.642 42.059 -0.030 0.000 1.720 6 L HN 0.574 nan 8.230 nan 0.000 0.634 7 E N 0.420 120.612 120.200 -0.014 0.000 2.440 7 E HA 0.360 4.710 4.350 0.000 0.000 0.263 7 E C -2.130 174.473 176.600 0.005 0.000 0.938 7 E CA -1.595 54.800 56.400 -0.008 0.000 0.831 7 E CB 2.615 32.306 29.700 -0.016 0.000 1.456 7 E HN -0.248 nan 8.360 nan 0.000 0.427 8 P HA 0.038 nan 4.420 nan 0.000 0.206 8 P C -0.234 177.086 177.300 0.033 0.000 1.093 8 P CA 0.481 63.593 63.100 0.020 0.000 0.703 8 P CB 0.666 32.378 31.700 0.021 0.000 0.622 9 L N -2.131 119.119 121.223 0.045 0.000 0.950 9 L HA -0.081 4.259 4.340 0.000 0.000 0.413 9 L C 0.397 177.303 176.870 0.060 0.000 1.003 9 L CA -0.425 54.455 54.840 0.068 0.000 1.192 9 L CB -1.145 40.963 42.059 0.082 0.000 1.082 9 L HN 0.394 nan 8.230 nan 0.000 0.611 10 E N 2.695 122.933 120.200 0.062 0.000 2.485 10 E HA -0.073 4.277 4.350 0.000 0.000 0.266 10 E C 0.740 177.366 176.600 0.044 0.000 1.090 10 E CA 0.532 56.960 56.400 0.046 0.000 0.987 10 E CB 0.269 29.994 29.700 0.041 0.000 0.974 10 E HN 0.625 nan 8.360 nan 0.000 0.455 11 N N 0.981 119.699 118.700 0.030 0.000 2.666 11 N HA -0.237 4.503 4.740 0.000 0.000 0.249 11 N C -0.315 175.215 175.510 0.032 0.000 1.063 11 N CA 1.493 54.559 53.050 0.026 0.000 0.750 11 N CB -1.006 37.492 38.487 0.019 0.000 0.992 11 N HN 0.513 nan 8.380 nan 0.000 0.542 12 L N -7.556 113.689 121.223 0.037 0.000 2.914 12 L HA 0.194 4.534 4.340 0.000 0.000 0.428 12 L C 0.524 177.419 176.870 0.040 0.000 1.064 12 L CA 0.131 54.994 54.840 0.039 0.000 1.247 12 L CB -0.467 41.621 42.059 0.048 0.000 1.239 12 L HN -0.028 nan 8.230 nan 0.000 0.460 13 G N -1.054 107.767 108.800 0.035 0.000 2.887 13 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 13 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 13 G C 0.231 175.144 174.900 0.022 0.000 1.152 13 G CA 0.139 45.258 45.100 0.032 0.000 0.769 13 G HN 0.496 nan 8.290 nan 0.000 0.541 14 D N 1.853 122.264 120.400 0.019 0.000 2.419 14 D HA -0.003 4.637 4.640 0.000 0.000 0.281 14 D C 0.991 177.298 176.300 0.011 0.000 1.398 14 D CA 0.210 54.219 54.000 0.014 0.000 1.047 14 D CB 1.200 42.008 40.800 0.013 0.000 1.115 14 D HN 0.043 nan 8.370 nan 0.000 0.540 15 V N 3.144 123.063 119.914 0.008 0.000 3.014 15 V HA 0.051 4.171 4.120 0.000 0.000 0.277 15 V C 1.389 177.486 176.094 0.004 0.000 1.455 15 V CA 1.671 63.973 62.300 0.004 0.000 1.467 15 V CB 0.046 31.870 31.823 0.001 0.000 0.913 15 V HN 0.976 nan 8.190 nan 0.000 0.529 16 G N 3.649 112.450 108.800 0.001 0.000 2.536 16 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 16 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 16 G C 0.138 175.041 174.900 0.005 0.000 1.152 16 G CA 1.210 46.311 45.100 0.002 0.000 0.970 16 G HN 2.476 nan 8.290 nan 0.000 0.549 17 Q N -1.119 118.686 119.800 0.007 0.000 3.048 17 Q HA -0.025 4.315 4.340 0.000 0.000 0.057 17 Q C 0.008 176.015 176.000 0.011 0.000 1.609 17 Q CA 0.367 56.176 55.803 0.010 0.000 0.340 17 Q CB -0.582 28.163 28.738 0.012 0.000 0.595 17 Q HN 1.497 nan 8.270 nan 0.000 0.321 18 V N 4.501 124.421 119.914 0.011 0.000 2.924 18 V HA 0.618 4.738 4.120 0.000 0.000 0.305 18 V C 0.227 176.332 176.094 0.018 0.000 1.073 18 V CA 0.565 62.873 62.300 0.013 0.000 1.098 18 V CB 1.618 33.447 31.823 0.011 0.000 1.000 18 V HN 0.606 nan 8.190 nan 0.000 0.484 19 V N 3.816 123.743 119.914 0.022 0.000 3.108 19 V HA 0.411 4.531 4.120 0.000 0.000 0.287 19 V C -1.859 174.255 176.094 0.034 0.000 1.436 19 V CA -0.896 61.421 62.300 0.029 0.000 1.001 19 V CB 2.573 34.418 31.823 0.036 0.000 1.141 19 V HN 1.041 nan 8.190 nan 0.000 0.443 20 D N 4.559 124.980 120.400 0.035 0.000 2.210 20 D HA 0.592 5.232 4.640 0.000 0.000 0.249 20 D C -0.166 176.169 176.300 0.058 0.000 1.062 20 D CA -0.221 53.803 54.000 0.040 0.000 0.891 20 D CB 1.870 42.688 40.800 0.030 0.000 1.186 20 D HN 1.081 nan 8.370 nan 0.000 0.432 21 V N -2.003 117.956 119.914 0.076 0.000 2.971 21 V HA 0.485 4.605 4.120 0.000 0.000 0.309 21 V C -0.408 175.754 176.094 0.114 0.000 1.130 21 V CA -1.379 60.993 62.300 0.119 0.000 0.964 21 V CB 1.575 33.521 31.823 0.205 0.000 1.029 21 V HN 0.481 nan 8.190 nan 0.000 0.427 22 K N 4.127 124.588 120.400 0.101 0.000 2.440 22 K HA 0.050 4.370 4.320 0.000 0.000 0.275 22 K C -1.780 174.894 176.600 0.124 0.000 1.082 22 K CA -0.209 56.125 56.287 0.078 0.000 1.135 22 K CB 0.436 32.953 32.500 0.029 0.000 0.864 22 K HN 0.572 nan 8.250 nan 0.000 0.479 23 P HA -0.286 nan 4.420 nan 0.000 0.218 23 P C 1.376 178.734 177.300 0.098 0.000 1.165 23 P CA 1.815 64.961 63.100 0.077 0.000 0.922 23 P CB 0.050 31.780 31.700 0.049 0.000 0.794 24 G N -2.121 106.734 108.800 0.092 0.000 2.507 24 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 24 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 24 G C 1.534 176.538 174.900 0.173 0.000 1.119 24 G CA 0.851 46.012 45.100 0.101 0.000 0.751 24 G HN 0.324 nan 8.290 nan 0.000 0.574 25 Y N 1.299 121.615 120.300 0.027 0.000 2.109 25 Y HA -0.005 4.545 4.550 0.000 0.000 0.285 25 Y C 3.078 179.036 175.900 0.097 0.000 1.131 25 Y CA 1.179 59.305 58.100 0.044 0.000 1.121 25 Y CB -0.114 38.359 38.460 0.023 0.000 0.987 25 Y HN 0.293 nan 8.280 nan 0.000 0.495 26 A N 1.143 124.008 122.820 0.075 0.000 1.834 26 A HA -0.262 4.058 4.320 0.000 0.000 0.216 26 A C 2.112 179.692 177.584 -0.007 0.000 1.203 26 A CA 2.144 54.158 52.037 -0.039 0.000 0.621 26 A CB -0.970 18.033 19.000 0.004 0.000 0.841 26 A HN 0.536 nan 8.150 nan 0.000 0.446 27 R N -0.625 119.893 120.500 0.030 0.000 2.185 27 R HA -0.152 4.188 4.340 0.000 0.000 0.247 27 R C 1.174 177.496 176.300 0.037 0.000 1.159 27 R CA 1.525 57.642 56.100 0.028 0.000 0.988 27 R CB -0.387 29.935 30.300 0.036 0.000 0.871 27 R HN 0.525 nan 8.270 nan 0.000 0.458 28 N N -1.590 117.154 118.700 0.074 0.000 2.294 28 N HA 0.004 4.744 4.740 0.000 0.000 0.186 28 N C 0.426 176.024 175.510 0.148 0.000 1.107 28 N CA 0.463 53.572 53.050 0.098 0.000 0.884 28 N CB 0.523 39.080 38.487 0.117 0.000 1.030 28 N HN 0.159 nan 8.380 nan 0.000 0.482 29 Y N 0.783 121.046 120.300 -0.063 0.000 3.131 29 Y HA 0.282 4.832 4.550 0.000 0.000 0.163 29 Y C 2.003 177.791 175.900 -0.187 0.000 0.886 29 Y CA -0.009 58.020 58.100 -0.118 0.000 1.800 29 Y CB -0.571 37.794 38.460 -0.159 0.000 1.321 29 Y HN -0.286 nan 8.280 nan 0.000 0.387 30 L N 0.236 121.332 121.223 -0.211 0.000 2.082 30 L HA -0.354 3.986 4.340 0.000 0.000 0.223 30 L C 2.198 178.958 176.870 -0.184 0.000 1.086 30 L CA 1.755 56.442 54.840 -0.256 0.000 0.793 30 L CB -1.048 40.850 42.059 -0.269 0.000 0.896 30 L HN 0.352 nan 8.230 nan 0.000 0.441 31 L N -0.764 120.384 121.223 -0.125 0.000 1.988 31 L HA -0.085 4.255 4.340 0.000 0.000 0.207 31 L C -0.030 176.785 176.870 -0.091 0.000 1.071 31 L CA 2.095 56.883 54.840 -0.087 0.000 0.744 31 L CB -1.798 40.230 42.059 -0.051 0.000 0.893 31 L HN 0.116 nan 8.230 nan 0.000 0.433 32 P HA -0.121 nan 4.420 nan 0.000 0.216 32 P C 0.897 178.127 177.300 -0.118 0.000 1.153 32 P CA 1.280 64.331 63.100 -0.082 0.000 0.848 32 P CB -0.018 31.646 31.700 -0.060 0.000 0.787 33 R N -0.691 119.692 120.500 -0.194 0.000 2.346 33 R HA 0.197 4.537 4.340 0.000 0.000 0.225 33 R C 1.425 177.617 176.300 -0.181 0.000 0.987 33 R CA 0.580 56.541 56.100 -0.232 0.000 1.106 33 R CB -0.988 29.053 30.300 -0.431 0.000 1.090 33 R HN 0.170 nan 8.270 nan 0.000 0.502 34 G N 1.638 110.357 108.800 -0.135 0.000 2.230 34 G HA2 -0.336 3.624 3.960 0.000 0.000 0.270 34 G HA3 -0.336 3.624 3.960 0.000 0.000 0.270 34 G C 0.894 175.733 174.900 -0.101 0.000 0.987 34 G CA 0.805 45.845 45.100 -0.100 0.000 0.664 34 G HN 0.420 nan 8.290 nan 0.000 0.539 35 L N -0.480 120.659 121.223 -0.140 0.000 2.651 35 L HA 0.348 4.688 4.340 0.000 0.000 0.236 35 L C 1.338 178.157 176.870 -0.085 0.000 1.173 35 L CA 0.986 55.756 54.840 -0.116 0.000 0.843 35 L CB -0.862 41.102 42.059 -0.159 0.000 0.964 35 L HN 0.899 nan 8.230 nan 0.000 0.454 36 A N -1.448 121.322 122.820 -0.084 0.000 2.549 36 A HA 0.684 5.004 4.320 0.000 0.000 0.291 36 A C -1.239 176.314 177.584 -0.052 0.000 1.034 36 A CA -0.548 51.454 52.037 -0.059 0.000 0.655 36 A CB 1.042 20.005 19.000 -0.061 0.000 1.299 36 A HN -0.224 nan 8.150 nan 0.000 0.427 37 V N 0.514 120.407 119.914 -0.035 0.000 3.040 37 V HA 0.507 4.627 4.120 0.000 0.000 0.312 37 V C -0.751 175.333 176.094 -0.017 0.000 1.115 37 V CA -0.819 61.465 62.300 -0.027 0.000 0.998 37 V CB 1.846 33.655 31.823 -0.023 0.000 1.042 37 V HN 0.856 nan 8.190 nan 0.000 0.433 38 L N 2.358 123.573 121.223 -0.014 0.000 2.584 38 L HA 0.204 4.544 4.340 0.000 0.000 0.272 38 L C 1.250 178.118 176.870 -0.003 0.000 1.195 38 L CA 0.779 55.615 54.840 -0.006 0.000 0.920 38 L CB -0.264 41.792 42.059 -0.005 0.000 1.173 38 L HN 0.798 nan 8.230 nan 0.000 0.489 39 A N 2.183 125.003 122.820 0.001 0.000 2.604 39 A HA 0.194 4.514 4.320 0.000 0.000 0.248 39 A C 1.120 178.706 177.584 0.003 0.000 1.466 39 A CA 0.086 52.125 52.037 0.003 0.000 1.222 39 A CB -1.428 17.576 19.000 0.006 0.000 0.945 39 A HN 0.803 nan 8.150 nan 0.000 0.600 40 T N -3.131 111.424 114.554 0.001 0.000 2.734 40 T HA 0.078 4.428 4.350 0.000 0.000 0.314 40 T C 0.937 175.638 174.700 0.002 0.000 1.057 40 T CA 0.084 62.185 62.100 0.002 0.000 1.047 40 T CB 0.631 69.499 68.868 0.000 0.000 0.991 40 T HN 0.390 nan 8.240 nan 0.000 0.540 41 E N 0.418 120.619 120.200 0.002 0.000 2.085 41 E HA -0.136 4.214 4.350 0.000 0.000 0.194 41 E C 2.367 178.968 176.600 0.001 0.000 0.994 41 E CA 1.505 57.906 56.400 0.002 0.000 0.801 41 E CB -0.692 29.009 29.700 0.002 0.000 0.743 41 E HN 0.774 nan 8.360 nan 0.000 0.453 42 S N 1.244 116.945 115.700 0.000 0.000 2.359 42 S HA -0.176 4.294 4.470 0.000 0.000 0.222 42 S C 1.669 176.268 174.600 -0.001 0.000 1.038 42 S CA 1.586 59.786 58.200 -0.001 0.000 1.051 42 S CB -0.140 63.059 63.200 -0.001 0.000 0.944 42 S HN 0.202 nan 8.310 nan 0.000 0.433 43 N N 1.202 119.901 118.700 -0.002 0.000 2.244 43 N HA -0.027 4.713 4.740 0.000 0.000 0.183 43 N C 1.601 177.110 175.510 -0.001 0.000 1.016 43 N CA 0.804 53.852 53.050 -0.002 0.000 0.866 43 N CB -0.748 37.737 38.487 -0.004 0.000 0.980 43 N HN 0.347 nan 8.380 nan 0.000 0.430 44 L N 1.399 122.622 121.223 0.000 0.000 2.353 44 L HA -0.058 4.282 4.340 0.000 0.000 0.220 44 L C 1.379 178.250 176.870 0.001 0.000 1.133 44 L CA 1.587 56.428 54.840 0.001 0.000 0.798 44 L CB -0.115 41.946 42.059 0.002 0.000 0.922 44 L HN 0.021 nan 8.230 nan 0.000 0.445 45 K N -1.794 118.606 120.400 0.001 0.000 2.358 45 K HA 0.275 4.595 4.320 0.000 0.000 0.197 45 K C 1.712 178.312 176.600 0.000 0.000 1.025 45 K CA 0.520 56.808 56.287 0.001 0.000 1.104 45 K CB 0.349 32.849 32.500 0.001 0.000 0.855 45 K HN 0.277 nan 8.250 nan 0.000 0.531 46 A N 0.901 123.720 122.820 -0.001 0.000 2.030 46 A HA 0.084 4.404 4.320 0.000 0.000 0.215 46 A C 1.877 179.460 177.584 -0.001 0.000 1.164 46 A CA 0.484 52.520 52.037 -0.001 0.000 0.697 46 A CB -0.093 18.905 19.000 -0.002 0.000 0.827 46 A HN 0.076 nan 8.150 nan 0.000 0.457 47 L N -0.397 120.826 121.223 -0.000 0.000 2.068 47 L HA -0.055 4.285 4.340 0.000 0.000 0.204 47 L C 1.717 178.588 176.870 0.001 0.000 1.076 47 L CA 1.065 55.906 54.840 0.000 0.000 0.753 47 L CB -0.868 41.192 42.059 0.001 0.000 0.910 47 L HN 0.453 nan 8.230 nan 0.000 0.439 48 E N 0.254 120.455 120.200 0.001 0.000 2.520 48 E HA -0.061 4.289 4.350 0.000 0.000 0.201 48 E C 1.416 178.017 176.600 0.001 0.000 1.122 48 E CA 0.427 56.829 56.400 0.002 0.000 0.896 48 E CB 0.135 29.837 29.700 0.002 0.000 0.891 48 E HN 0.444 nan 8.360 nan 0.000 0.533 49 A N 0.727 123.548 122.820 0.001 0.000 2.011 49 A HA 0.077 4.397 4.320 0.000 0.000 0.204 49 A C 1.934 179.518 177.584 0.000 0.000 1.520 49 A CA -0.036 52.001 52.037 0.000 0.000 0.819 49 A CB 0.076 19.076 19.000 -0.000 0.000 1.087 49 A HN 0.016 nan 8.150 nan 0.000 0.526 50 R N 0.331 120.831 120.500 0.000 0.000 2.091 50 R HA -0.091 4.249 4.340 0.000 0.000 0.238 50 R C 1.842 178.143 176.300 0.002 0.000 1.136 50 R CA 1.808 57.908 56.100 0.001 0.000 0.959 50 R CB -0.675 29.625 30.300 0.000 0.000 0.856 50 R HN 0.576 nan 8.270 nan 0.000 0.437 51 I N 0.640 121.212 120.570 0.002 0.000 2.194 51 I HA -0.339 3.831 4.170 0.000 0.000 0.246 51 I C 2.448 178.567 176.117 0.003 0.000 1.093 51 I CA 1.557 62.859 61.300 0.004 0.000 1.355 51 I CB -0.325 37.677 38.000 0.004 0.000 1.046 51 I HN 0.172 nan 8.210 nan 0.000 0.413 52 R N 0.885 121.386 120.500 0.002 0.000 2.064 52 R HA -0.100 4.240 4.340 0.000 0.000 0.228 52 R C 2.527 178.827 176.300 -0.000 0.000 1.144 52 R CA 1.363 57.464 56.100 0.001 0.000 0.932 52 R CB -0.788 29.512 30.300 0.000 0.000 0.833 52 R HN 0.346 nan 8.270 nan 0.000 0.429 53 A N 1.887 124.707 122.820 -0.000 0.000 1.879 53 A HA -0.380 3.940 4.320 0.000 0.000 0.222 53 A C 2.181 179.765 177.584 -0.001 0.000 1.368 53 A CA 2.386 54.422 52.037 -0.001 0.000 0.707 53 A CB -1.155 17.845 19.000 -0.001 0.000 0.846 53 A HN 0.479 nan 8.150 nan 0.000 0.468 54 Q N -1.139 118.662 119.800 0.001 0.000 2.012 54 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 54 Q C 2.461 178.462 176.000 0.001 0.000 1.009 54 Q CA 1.947 57.752 55.803 0.003 0.000 0.866 54 Q CB -0.565 28.177 28.738 0.006 0.000 0.945 54 Q HN 0.760 nan 8.270 nan 0.000 0.414 55 A N 1.292 124.114 122.820 0.002 0.000 1.997 55 A HA -0.279 4.041 4.320 0.000 0.000 0.221 55 A C 1.938 179.518 177.584 -0.007 0.000 1.172 55 A CA 1.981 54.019 52.037 0.001 0.000 0.645 55 A CB -0.448 18.553 19.000 0.003 0.000 0.813 55 A HN 0.290 nan 8.150 nan 0.000 0.454 56 K N -0.709 119.687 120.400 -0.007 0.000 2.025 56 K HA -0.116 4.204 4.320 0.000 0.000 0.207 56 K C 2.253 178.843 176.600 -0.017 0.000 1.049 56 K CA 1.466 57.746 56.287 -0.011 0.000 0.933 56 K CB -0.202 32.294 32.500 -0.008 0.000 0.714 56 K HN 0.471 nan 8.250 nan 0.000 0.438 57 R N 1.111 121.602 120.500 -0.015 0.000 2.066 57 R HA -0.033 4.307 4.340 0.000 0.000 0.232 57 R C 1.866 178.146 176.300 -0.034 0.000 1.131 57 R CA 1.038 57.127 56.100 -0.019 0.000 0.955 57 R CB -0.479 29.815 30.300 -0.009 0.000 0.851 57 R HN 0.108 nan 8.270 nan 0.000 0.432 58 L N 0.413 121.618 121.223 -0.030 0.000 2.693 58 L HA 0.162 4.502 4.340 0.000 0.000 0.242 58 L C 1.434 178.255 176.870 -0.082 0.000 1.157 58 L CA -0.034 54.776 54.840 -0.050 0.000 0.929 58 L CB -0.039 42.018 42.059 -0.004 0.000 1.103 58 L HN 0.244 nan 8.230 nan 0.000 0.430 59 A N -1.066 121.713 122.820 -0.068 0.000 2.340 59 A HA 0.135 4.455 4.320 0.000 0.000 0.213 59 A C 1.883 179.428 177.584 -0.066 0.000 1.299 59 A CA -0.132 51.867 52.037 -0.063 0.000 0.994 59 A CB 0.349 19.329 19.000 -0.033 0.000 1.132 59 A HN 0.298 nan 8.150 nan 0.000 0.519 60 E N -0.047 120.117 120.200 -0.060 0.000 2.276 60 E HA 0.050 4.400 4.350 0.000 0.000 0.193 60 E C 1.908 178.468 176.600 -0.067 0.000 0.983 60 E CA 0.035 56.406 56.400 -0.049 0.000 0.861 60 E CB 0.102 29.783 29.700 -0.032 0.000 0.817 60 E HN 0.438 nan 8.360 nan 0.000 0.485 61 R N 0.981 121.423 120.500 -0.097 0.000 2.115 61 R HA -0.049 4.291 4.340 0.000 0.000 0.230 61 R C 2.018 178.200 176.300 -0.197 0.000 1.111 61 R CA 1.029 57.056 56.100 -0.123 0.000 0.976 61 R CB 0.031 30.253 30.300 -0.131 0.000 0.870 61 R HN -0.023 nan 8.270 nan 0.000 0.445 62 K N 0.187 120.425 120.400 -0.269 0.000 2.167 62 K HA 0.029 4.349 4.320 0.000 0.000 0.203 62 K C 2.021 178.561 176.600 -0.099 0.000 1.052 62 K CA 0.909 57.044 56.287 -0.253 0.000 0.956 62 K CB 0.004 32.370 32.500 -0.222 0.000 0.735 62 K HN 0.099 nan 8.250 nan 0.000 0.451 63 A N 2.258 125.031 122.820 -0.079 0.000 1.830 63 A HA -0.250 4.070 4.320 0.000 0.000 0.214 63 A C 1.935 179.502 177.584 -0.029 0.000 1.218 63 A CA 1.725 53.737 52.037 -0.042 0.000 0.628 63 A CB -0.819 18.159 19.000 -0.036 0.000 0.860 63 A HN 0.278 nan 8.150 nan 0.000 0.454 64 E N -0.217 119.968 120.200 -0.026 0.000 2.086 64 E HA -0.249 4.101 4.350 0.000 0.000 0.200 64 E C 2.274 178.868 176.600 -0.009 0.000 1.012 64 E CA 1.297 57.688 56.400 -0.014 0.000 0.812 64 E CB -0.449 29.245 29.700 -0.010 0.000 0.743 64 E HN 0.609 nan 8.360 nan 0.000 0.453 65 A N 1.479 124.294 122.820 -0.008 0.000 1.873 65 A HA -0.287 4.033 4.320 0.000 0.000 0.218 65 A C 2.057 179.648 177.584 0.012 0.000 1.193 65 A CA 1.838 53.884 52.037 0.015 0.000 0.629 65 A CB -0.581 18.440 19.000 0.034 0.000 0.826 65 A HN 0.290 nan 8.150 nan 0.000 0.447 66 E N -0.933 119.270 120.200 0.005 0.000 2.515 66 E HA -0.135 4.215 4.350 0.000 0.000 0.201 66 E C 1.628 178.226 176.600 -0.004 0.000 1.071 66 E CA 0.148 56.553 56.400 0.008 0.000 0.880 66 E CB 0.058 29.763 29.700 0.009 0.000 0.828 66 E HN 0.325 nan 8.360 nan 0.000 0.540 67 R N -0.301 120.193 120.500 -0.010 0.000 2.161 67 R HA 0.017 4.358 4.340 0.000 0.000 0.213 67 R C 2.096 178.382 176.300 -0.022 0.000 1.055 67 R CA 0.440 56.533 56.100 -0.012 0.000 0.996 67 R CB -0.374 29.919 30.300 -0.011 0.000 0.901 67 R HN 0.314 nan 8.270 nan 0.000 0.456 68 L N 0.532 121.735 121.223 -0.033 0.000 2.179 68 L HA -0.033 4.307 4.340 0.000 0.000 0.208 68 L C 2.060 178.885 176.870 -0.076 0.000 1.096 68 L CA 1.108 55.907 54.840 -0.068 0.000 0.779 68 L CB -0.394 41.606 42.059 -0.099 0.000 0.922 68 L HN 0.088 nan 8.230 nan 0.000 0.443 69 K N 0.531 120.904 120.400 -0.045 0.000 2.097 69 K HA -0.179 4.141 4.320 0.000 0.000 0.206 69 K C 1.906 178.489 176.600 -0.028 0.000 1.049 69 K CA 1.442 57.710 56.287 -0.033 0.000 0.933 69 K CB -0.086 32.414 32.500 -0.001 0.000 0.717 69 K HN 0.423 nan 8.250 nan 0.000 0.442 70 E N 0.792 120.979 120.200 -0.021 0.000 2.051 70 E HA -0.080 4.270 4.350 0.000 0.000 0.189 70 E C 2.112 178.702 176.600 -0.017 0.000 0.979 70 E CA 0.759 57.151 56.400 -0.014 0.000 0.803 70 E CB -0.045 29.651 29.700 -0.008 0.000 0.761 70 E HN 0.208 nan 8.360 nan 0.000 0.451 71 I N 1.374 121.929 120.570 -0.025 0.000 2.090 71 I HA -0.234 3.936 4.170 0.000 0.000 0.236 71 I C 1.689 177.781 176.117 -0.041 0.000 1.064 71 I CA 0.979 62.267 61.300 -0.020 0.000 1.324 71 I CB -0.189 37.797 38.000 -0.024 0.000 1.044 71 I HN 0.091 nan 8.210 nan 0.000 0.399 72 L N 1.638 122.810 121.223 -0.084 0.000 3.062 72 L HA -0.069 4.271 4.340 0.000 0.000 0.264 72 L C 0.942 177.764 176.870 -0.081 0.000 1.242 72 L CA 0.365 55.132 54.840 -0.121 0.000 1.072 72 L CB -0.683 41.267 42.059 -0.182 0.000 1.420 72 L HN 0.326 nan 8.230 nan 0.000 0.412 73 E N -0.196 119.977 120.200 -0.045 0.000 2.526 73 E HA 0.104 4.454 4.350 0.000 0.000 0.208 73 E C 0.233 176.828 176.600 -0.008 0.000 0.997 73 E CA 0.104 56.490 56.400 -0.023 0.000 0.961 73 E CB 0.432 30.125 29.700 -0.012 0.000 1.030 73 E HN 0.348 nan 8.360 nan 0.000 0.483 74 N N 1.501 120.197 118.700 -0.006 0.000 3.131 74 N HA 0.070 4.810 4.740 0.000 0.000 0.312 74 N C 0.116 175.634 175.510 0.013 0.000 1.433 74 N CA -0.096 52.978 53.050 0.039 0.000 1.141 74 N CB 0.219 38.764 38.487 0.097 0.000 1.431 74 N HN 0.020 nan 8.380 nan 0.000 0.523 75 L N -0.923 120.291 121.223 -0.014 0.000 3.864 75 L HA 0.115 4.455 4.340 0.000 0.000 0.244 75 L C 0.252 177.123 176.870 0.002 0.000 1.511 75 L CA 0.489 55.310 54.840 -0.032 0.000 1.053 75 L CB -1.544 40.506 42.059 -0.015 0.000 1.460 75 L HN -0.112 nan 8.230 nan 0.000 0.447 76 T N 2.756 117.330 114.554 0.032 0.000 3.375 76 T HA 0.588 4.938 4.350 0.000 0.000 0.363 76 T C -0.235 174.543 174.700 0.130 0.000 1.837 76 T CA -0.423 61.738 62.100 0.102 0.000 1.445 76 T CB -0.075 68.891 68.868 0.164 0.000 1.089 76 T HN 0.350 nan 8.240 nan 0.000 0.722 77 L N 0.265 121.514 121.223 0.043 0.000 2.325 77 L HA 0.888 5.228 4.340 0.000 0.000 0.281 77 L C -0.005 176.895 176.870 0.050 0.000 1.004 77 L CA -0.958 53.907 54.840 0.042 0.000 0.823 77 L CB 0.977 43.021 42.059 -0.025 0.000 1.236 77 L HN 0.197 nan 8.230 nan 0.000 0.415 78 T N 1.610 116.200 114.554 0.060 0.000 2.812 78 T HA 0.791 5.141 4.350 0.000 0.000 0.282 78 T C -0.282 174.447 174.700 0.048 0.000 0.990 78 T CA -0.574 61.557 62.100 0.052 0.000 0.960 78 T CB 1.426 70.323 68.868 0.047 0.000 0.948 78 T HN 0.481 nan 8.240 nan 0.000 0.438 79 I N 3.968 124.566 120.570 0.047 0.000 2.377 79 I HA 0.411 4.581 4.170 0.000 0.000 0.293 79 I C -2.046 174.096 176.117 0.042 0.000 0.987 79 I CA -3.092 58.234 61.300 0.043 0.000 1.185 79 I CB 0.899 38.925 38.000 0.043 0.000 1.341 79 I HN 0.497 nan 8.210 nan 0.000 0.455 80 P HA -0.104 nan 4.420 nan 0.000 0.263 80 P C 0.891 178.216 177.300 0.041 0.000 1.162 80 P CA 0.428 63.549 63.100 0.034 0.000 0.758 80 P CB 1.234 32.951 31.700 0.028 0.000 0.773 81 V N 4.560 124.499 119.914 0.040 0.000 2.294 81 V HA -0.251 3.869 4.120 0.000 0.000 0.203 81 V C 1.343 177.474 176.094 0.061 0.000 0.919 81 V CA 2.280 64.610 62.300 0.049 0.000 1.028 81 V CB -0.997 30.851 31.823 0.041 0.000 0.668 81 V HN 0.862 nan 8.190 nan 0.000 0.491 82 R N -0.929 119.605 120.500 0.057 0.000 3.201 82 R HA -0.075 4.265 4.340 0.000 0.000 0.254 82 R C -0.628 175.759 176.300 0.145 0.000 0.978 82 R CA 1.110 57.247 56.100 0.061 0.000 0.661 82 R CB -1.736 28.589 30.300 0.041 0.000 1.170 82 R HN 1.383 nan 8.270 nan 0.000 0.430 83 A N -1.378 121.559 122.820 0.194 0.000 2.583 83 A HA 0.893 5.213 4.320 0.000 0.000 0.299 83 A C 0.706 178.518 177.584 0.380 0.000 1.258 83 A CA -0.299 51.930 52.037 0.320 0.000 0.682 83 A CB 0.553 19.644 19.000 0.152 0.000 1.332 83 A HN 0.523 nan 8.150 nan 0.000 0.485 84 G N -1.130 107.804 108.800 0.223 0.000 3.198 84 G HA2 0.422 4.382 3.960 0.000 0.000 0.203 84 G HA3 0.422 4.382 3.960 0.000 0.000 0.203 84 G C 0.441 175.381 174.900 0.067 0.000 1.950 84 G CA 0.769 45.966 45.100 0.162 0.000 0.798 84 G HN 0.648 nan 8.290 nan 0.000 0.720 85 E N -1.078 119.128 120.200 0.011 0.000 2.251 85 E HA 0.172 4.522 4.350 0.000 0.000 0.194 85 E C 1.628 178.228 176.600 -0.000 0.000 0.964 85 E CA 1.033 57.438 56.400 0.009 0.000 0.868 85 E CB 0.745 30.445 29.700 -0.000 0.000 0.828 85 E HN 0.357 nan 8.360 nan 0.000 0.481 86 T N -0.254 114.286 114.554 -0.024 0.000 3.536 86 T HA 0.087 4.437 4.350 0.000 0.000 0.242 86 T C -0.162 174.517 174.700 -0.035 0.000 0.980 86 T CA -0.461 61.629 62.100 -0.016 0.000 1.132 86 T CB 0.261 69.119 68.868 -0.017 0.000 1.185 86 T HN -0.184 nan 8.240 nan 0.000 0.374 87 K N 2.480 122.823 120.400 -0.095 0.000 2.405 87 K HA 0.103 4.423 4.320 0.000 0.000 0.276 87 K C -0.520 175.978 176.600 -0.170 0.000 1.099 87 K CA 0.104 56.307 56.287 -0.140 0.000 1.120 87 K CB 0.099 32.470 32.500 -0.215 0.000 0.877 87 K HN 0.279 nan 8.250 nan 0.000 0.472 88 I N 5.413 125.955 120.570 -0.047 0.000 2.406 88 I HA -0.088 4.082 4.170 0.000 0.000 0.293 88 I C 0.910 177.061 176.117 0.056 0.000 1.101 88 I CA 0.223 61.550 61.300 0.045 0.000 1.334 88 I CB -0.140 37.898 38.000 0.064 0.000 1.421 88 I HN 0.652 nan 8.210 nan 0.000 0.513 89 Y N 5.516 125.823 120.300 0.012 0.000 2.215 89 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 89 Y C 1.980 177.883 175.900 0.006 0.000 1.207 89 Y CA 1.467 59.572 58.100 0.008 0.000 1.196 89 Y CB -0.532 37.932 38.460 0.008 0.000 0.969 89 Y HN 0.629 nan 8.280 nan 0.000 0.528 90 G N -2.046 106.854 108.800 0.166 0.000 3.227 90 G HA2 0.487 4.447 3.960 0.000 0.000 0.171 90 G HA3 0.487 4.447 3.960 0.000 0.000 0.171 90 G C -0.702 174.229 174.900 0.051 0.000 1.463 90 G CA 0.302 45.456 45.100 0.089 0.000 1.016 90 G HN 0.188 nan 8.290 nan 0.000 0.594 91 S N -2.981 112.741 115.700 0.035 0.000 2.611 91 S HA 0.499 4.969 4.470 0.000 0.000 0.270 91 S C -1.943 172.662 174.600 0.008 0.000 1.131 91 S CA -0.506 57.701 58.200 0.013 0.000 0.826 91 S CB 1.343 64.544 63.200 0.001 0.000 1.095 91 S HN 0.787 nan 8.310 nan 0.000 0.461 92 V N 2.612 122.522 119.914 -0.008 0.000 2.656 92 V HA 0.866 4.986 4.120 0.000 0.000 0.307 92 V C 0.235 176.316 176.094 -0.023 0.000 1.051 92 V CA -0.076 62.219 62.300 -0.008 0.000 0.893 92 V CB 1.391 33.211 31.823 -0.005 0.000 0.999 92 V HN 1.172 nan 8.190 nan 0.000 0.426 93 T N 0.507 115.053 114.554 -0.013 0.000 2.647 93 T HA 0.718 5.068 4.350 0.000 0.000 0.295 93 T C 1.153 175.850 174.700 -0.006 0.000 1.126 93 T CA 0.092 62.181 62.100 -0.018 0.000 1.040 93 T CB 1.535 70.392 68.868 -0.017 0.000 1.472 93 T HN 0.851 nan 8.240 nan 0.000 0.500 94 A N 1.231 124.047 122.820 -0.008 0.000 1.882 94 A HA -0.208 4.112 4.320 0.000 0.000 0.220 94 A C 2.192 179.785 177.584 0.014 0.000 1.253 94 A CA 2.692 54.731 52.037 0.002 0.000 0.664 94 A CB -1.495 17.500 19.000 -0.010 0.000 0.838 94 A HN 0.911 nan 8.150 nan 0.000 0.460 95 K N -0.736 119.669 120.400 0.009 0.000 2.001 95 K HA -0.239 4.081 4.320 0.000 0.000 0.223 95 K C 1.811 178.422 176.600 0.018 0.000 1.055 95 K CA 1.840 58.135 56.287 0.013 0.000 0.965 95 K CB -0.628 31.877 32.500 0.009 0.000 0.730 95 K HN 0.567 nan 8.250 nan 0.000 0.449 96 D N 0.826 121.235 120.400 0.014 0.000 2.242 96 D HA -0.231 4.409 4.640 0.000 0.000 0.193 96 D C 2.036 178.349 176.300 0.021 0.000 1.005 96 D CA 1.463 55.473 54.000 0.017 0.000 0.856 96 D CB -0.498 40.310 40.800 0.014 0.000 1.001 96 D HN 0.065 nan 8.370 nan 0.000 0.452 97 I N 1.570 122.152 120.570 0.021 0.000 2.224 97 I HA -0.371 3.799 4.170 0.000 0.000 0.223 97 I C 2.725 178.861 176.117 0.032 0.000 0.979 97 I CA 1.561 62.877 61.300 0.027 0.000 1.295 97 I CB -1.639 36.380 38.000 0.032 0.000 1.002 97 I HN 0.021 nan 8.210 nan 0.000 0.381 98 A N 0.022 122.870 122.820 0.047 0.000 1.935 98 A HA -0.354 3.966 4.320 0.000 0.000 0.224 98 A C 2.371 179.978 177.584 0.038 0.000 1.324 98 A CA 2.921 54.992 52.037 0.057 0.000 0.686 98 A CB -1.100 17.941 19.000 0.068 0.000 0.837 98 A HN 0.699 nan 8.150 nan 0.000 0.481 99 E N -1.012 119.207 120.200 0.031 0.000 2.033 99 E HA 0.052 4.402 4.350 0.000 0.000 0.189 99 E C 2.295 178.911 176.600 0.027 0.000 0.979 99 E CA 0.855 57.272 56.400 0.027 0.000 0.802 99 E CB -0.302 29.412 29.700 0.023 0.000 0.763 99 E HN 0.541 nan 8.360 nan 0.000 0.449 100 A N 1.537 124.373 122.820 0.027 0.000 1.896 100 A HA -0.264 4.056 4.320 0.000 0.000 0.220 100 A C 2.220 179.826 177.584 0.036 0.000 1.206 100 A CA 2.421 54.475 52.037 0.030 0.000 0.647 100 A CB -1.139 17.878 19.000 0.029 0.000 0.828 100 A HN 0.424 nan 8.150 nan 0.000 0.455 101 L N -2.047 119.193 121.223 0.028 0.000 2.141 101 L HA 0.088 4.428 4.340 0.000 0.000 0.209 101 L C 1.912 178.809 176.870 0.044 0.000 1.094 101 L CA 2.247 57.102 54.840 0.025 0.000 0.763 101 L CB -1.359 40.678 42.059 -0.037 0.000 0.908 101 L HN 0.175 nan 8.230 nan 0.000 0.437 102 S N -0.832 114.887 115.700 0.032 0.000 2.954 102 S HA 0.158 4.628 4.470 0.000 0.000 0.234 102 S C 1.468 176.093 174.600 0.042 0.000 0.978 102 S CA 0.254 58.475 58.200 0.036 0.000 1.045 102 S CB -0.472 62.745 63.200 0.027 0.000 0.807 102 S HN 0.631 nan 8.310 nan 0.000 0.508 103 R N -1.112 119.420 120.500 0.053 0.000 2.562 103 R HA 0.232 4.572 4.340 0.000 0.000 0.191 103 R C 2.204 178.537 176.300 0.056 0.000 0.835 103 R CA -0.061 56.066 56.100 0.044 0.000 1.036 103 R CB -0.172 30.150 30.300 0.036 0.000 1.437 103 R HN 0.331 nan 8.270 nan 0.000 0.654 104 Q N 0.253 120.109 119.800 0.092 0.000 1.916 104 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 104 Q C 1.510 177.569 176.000 0.097 0.000 0.983 104 Q CA 1.688 57.559 55.803 0.112 0.000 0.846 104 Q CB -0.093 28.777 28.738 0.220 0.000 0.909 104 Q HN 0.364 nan 8.270 nan 0.000 0.427 105 H N -1.764 117.304 119.070 -0.003 0.000 2.266 105 H HA 0.089 4.645 4.556 0.000 0.000 0.309 105 H C 1.435 176.759 175.328 -0.006 0.000 1.054 105 H CA 1.584 57.629 56.048 -0.006 0.000 1.328 105 H CB -0.094 29.661 29.762 -0.012 0.000 1.407 105 H HN 0.538 nan 8.280 nan 0.000 0.508 106 G N -0.715 108.170 108.800 0.142 0.000 3.246 106 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 106 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 106 G C -0.117 174.810 174.900 0.044 0.000 0.978 106 G CA -0.089 45.052 45.100 0.068 0.000 0.825 106 G HN 0.332 nan 8.290 nan 0.000 0.546 107 I N 3.392 123.986 120.570 0.040 0.000 2.792 107 I HA 0.483 4.653 4.170 0.000 0.000 0.284 107 I C 0.614 176.725 176.117 -0.010 0.000 1.166 107 I CA 0.250 61.547 61.300 -0.004 0.000 1.375 107 I CB 0.361 38.331 38.000 -0.051 0.000 1.421 107 I HN 0.113 nan 8.210 nan 0.000 0.544 108 T N 8.517 123.073 114.554 0.003 0.000 2.799 108 T HA 0.635 4.985 4.350 0.000 0.000 0.286 108 T C -0.257 174.460 174.700 0.028 0.000 0.973 108 T CA -0.675 61.435 62.100 0.017 0.000 1.035 108 T CB 0.218 69.100 68.868 0.023 0.000 0.932 108 T HN 0.586 nan 8.240 nan 0.000 0.469 109 I N 1.607 122.211 120.570 0.058 0.000 3.343 109 I HA 0.692 4.862 4.170 0.000 0.000 0.315 109 I C -1.109 175.097 176.117 0.149 0.000 1.153 109 I CA -1.517 59.861 61.300 0.130 0.000 0.952 109 I CB 1.334 39.449 38.000 0.192 0.000 1.287 109 I HN 0.572 nan 8.210 nan 0.000 0.472 110 D N 3.746 124.256 120.400 0.185 0.000 2.280 110 D HA 0.440 5.080 4.640 0.000 0.000 0.243 110 D C -1.686 174.643 176.300 0.048 0.000 1.129 110 D CA -1.878 52.172 54.000 0.084 0.000 0.848 110 D CB 1.615 42.438 40.800 0.039 0.000 1.107 110 D HN 0.322 nan 8.370 nan 0.000 0.471 111 P HA -0.246 nan 4.420 nan 0.000 0.210 111 P C 0.748 178.005 177.300 -0.071 0.000 1.185 111 P CA 1.455 64.557 63.100 0.004 0.000 0.924 111 P CB 0.153 31.857 31.700 0.006 0.000 0.786 112 K N -0.700 119.661 120.400 -0.064 0.000 2.318 112 K HA -0.158 4.162 4.320 0.000 0.000 0.204 112 K C 1.440 177.949 176.600 -0.152 0.000 1.044 112 K CA 1.069 57.306 56.287 -0.084 0.000 0.932 112 K CB -0.453 32.012 32.500 -0.058 0.000 0.734 112 K HN 0.136 nan 8.250 nan 0.000 0.473 113 R N 1.013 121.367 120.500 -0.243 0.000 4.031 113 R HA 0.203 4.543 4.340 0.000 0.000 0.269 113 R C -0.330 175.519 176.300 -0.751 0.000 1.668 113 R CA 0.114 55.941 56.100 -0.455 0.000 1.432 113 R CB -0.174 29.809 30.300 -0.528 0.000 1.374 113 R HN 0.185 nan 8.270 nan 0.000 0.681 114 L N 0.689 121.681 121.223 -0.384 0.000 2.492 114 L HA 0.315 4.655 4.340 0.000 0.000 0.259 114 L C -0.317 176.485 176.870 -0.113 0.000 1.229 114 L CA -0.552 54.134 54.840 -0.257 0.000 0.903 114 L CB 1.215 43.224 42.059 -0.084 0.000 1.114 114 L HN 0.216 nan 8.230 nan 0.000 0.494 115 A N 4.095 126.856 122.820 -0.099 0.000 2.353 115 A HA 0.116 4.436 4.320 0.000 0.000 0.315 115 A C -0.334 177.227 177.584 -0.039 0.000 1.307 115 A CA 1.006 53.010 52.037 -0.055 0.000 1.294 115 A CB -0.817 18.165 19.000 -0.029 0.000 0.769 115 A HN 0.790 nan 8.150 nan 0.000 0.428 116 L N 1.209 122.402 121.223 -0.049 0.000 3.679 116 L HA 0.315 4.655 4.340 0.000 0.000 0.250 116 L C 0.059 176.899 176.870 -0.049 0.000 0.994 116 L CA 0.457 55.268 54.840 -0.048 0.000 1.310 116 L CB 0.333 42.363 42.059 -0.049 0.000 1.929 116 L HN 0.663 nan 8.230 nan 0.000 0.672 117 E N 2.549 122.721 120.200 -0.045 0.000 2.465 117 E HA 0.152 4.502 4.350 0.000 0.000 0.209 117 E C 0.075 176.651 176.600 -0.040 0.000 0.951 117 E CA -0.355 56.021 56.400 -0.041 0.000 0.997 117 E CB 0.441 30.119 29.700 -0.035 0.000 1.025 117 E HN 0.458 nan 8.360 nan 0.000 0.500 118 K N 2.626 122.999 120.400 -0.046 0.000 2.219 118 K HA 0.230 4.550 4.320 0.000 0.000 0.280 118 K C -2.326 174.237 176.600 -0.063 0.000 1.104 118 K CA -2.206 54.052 56.287 -0.048 0.000 0.925 118 K CB 0.476 32.947 32.500 -0.048 0.000 1.261 118 K HN -0.096 nan 8.250 nan 0.000 0.445 119 P HA -0.149 nan 4.420 nan 0.000 0.259 119 P C -0.191 177.062 177.300 -0.079 0.000 1.163 119 P CA 0.372 63.438 63.100 -0.056 0.000 0.760 119 P CB 0.254 31.933 31.700 -0.036 0.000 0.762 120 I N 3.854 124.359 120.570 -0.108 0.000 2.505 120 I HA 0.041 4.211 4.170 0.000 0.000 0.287 120 I C 0.495 176.557 176.117 -0.092 0.000 1.104 120 I CA 0.090 61.293 61.300 -0.161 0.000 1.387 120 I CB 0.006 37.858 38.000 -0.248 0.000 1.404 120 I HN 0.224 nan 8.210 nan 0.000 0.528 121 K N 8.114 128.470 120.400 -0.072 0.000 2.687 121 K HA 0.393 4.713 4.320 0.000 0.000 0.197 121 K C -0.805 175.788 176.600 -0.012 0.000 1.049 121 K CA -0.332 55.937 56.287 -0.030 0.000 1.030 121 K CB 0.552 33.036 32.500 -0.026 0.000 1.261 121 K HN 0.821 nan 8.250 nan 0.000 0.565 122 E N 2.336 122.546 120.200 0.016 0.000 2.011 122 E HA 0.293 4.643 4.350 0.000 0.000 0.233 122 E C -2.023 174.635 176.600 0.097 0.000 1.581 122 E CA -0.794 55.638 56.400 0.053 0.000 0.998 122 E CB 0.753 30.510 29.700 0.095 0.000 1.568 122 E HN 0.265 nan 8.360 nan 0.000 0.554 123 L N 0.330 121.626 121.223 0.121 0.000 2.371 123 L HA 0.839 5.179 4.340 0.000 0.000 0.262 123 L C -0.197 176.748 176.870 0.125 0.000 1.006 123 L CA 0.454 55.365 54.840 0.119 0.000 0.818 123 L CB 1.855 43.954 42.059 0.067 0.000 1.354 123 L HN 0.843 nan 8.230 nan 0.000 0.415 124 G N 2.204 111.062 108.800 0.096 0.000 2.316 124 G HA2 0.045 4.005 3.960 0.000 0.000 0.349 124 G HA3 0.045 4.005 3.960 0.000 0.000 0.349 124 G C -1.743 173.151 174.900 -0.010 0.000 1.274 124 G CA -0.201 44.888 45.100 -0.019 0.000 1.018 124 G HN 0.880 nan 8.290 nan 0.000 0.486 125 E N -0.793 119.298 120.200 -0.182 0.000 2.199 125 E HA 0.688 5.038 4.350 0.000 0.000 0.265 125 E C -1.806 174.641 176.600 -0.255 0.000 0.882 125 E CA -0.954 55.392 56.400 -0.089 0.000 0.759 125 E CB 1.992 31.659 29.700 -0.054 0.000 1.148 125 E HN 0.519 nan 8.360 nan 0.000 0.412 126 Y N 1.275 121.580 120.300 0.007 0.000 2.376 126 Y HA 0.316 4.866 4.550 0.000 0.000 0.340 126 Y C -0.321 175.584 175.900 0.008 0.000 0.965 126 Y CA -1.238 56.867 58.100 0.007 0.000 1.078 126 Y CB 2.195 40.660 38.460 0.008 0.000 1.193 126 Y HN 0.360 nan 8.280 nan 0.000 0.452 127 V N 5.655 125.652 119.914 0.137 0.000 2.339 127 V HA 0.202 4.322 4.120 0.000 0.000 0.261 127 V C 0.436 176.587 176.094 0.095 0.000 1.058 127 V CA -0.427 61.925 62.300 0.086 0.000 0.897 127 V CB -0.491 31.361 31.823 0.048 0.000 1.052 127 V HN 0.668 nan 8.190 nan 0.000 0.480 128 L N 3.814 125.090 121.223 0.088 0.000 2.540 128 L HA 0.509 4.849 4.340 0.000 0.000 0.215 128 L C 0.512 177.424 176.870 0.071 0.000 1.204 128 L CA -0.214 54.672 54.840 0.077 0.000 0.841 128 L CB 0.524 42.628 42.059 0.075 0.000 1.420 128 L HN 0.502 nan 8.230 nan 0.000 0.519 129 T N -0.377 114.222 114.554 0.075 0.000 3.176 129 T HA 0.219 4.569 4.350 0.000 0.000 0.337 129 T C -1.206 173.559 174.700 0.109 0.000 0.957 129 T CA -0.376 61.772 62.100 0.080 0.000 1.092 129 T CB 0.175 69.070 68.868 0.046 0.000 1.018 129 T HN 0.306 nan 8.240 nan 0.000 0.473 130 Y N 2.971 123.270 120.300 -0.002 0.000 2.326 130 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 130 Y C 0.071 175.970 175.900 -0.002 0.000 1.023 130 Y CA -0.705 57.393 58.100 -0.004 0.000 1.143 130 Y CB 0.691 39.148 38.460 -0.005 0.000 1.183 130 Y HN 0.293 nan 8.280 nan 0.000 0.485 131 K N 8.745 129.112 120.400 -0.055 0.000 2.296 131 K HA 0.217 4.537 4.320 0.000 0.000 0.257 131 K C -2.319 174.289 176.600 0.013 0.000 1.088 131 K CA -1.645 54.647 56.287 0.007 0.000 0.980 131 K CB 1.276 33.735 32.500 -0.069 0.000 1.430 131 K HN 0.537 nan 8.250 nan 0.000 0.441 132 P HA -0.114 nan 4.420 nan 0.000 0.214 132 P C -0.358 177.072 177.300 0.217 0.000 1.162 132 P CA 1.045 64.356 63.100 0.350 0.000 0.871 132 P CB 0.214 32.117 31.700 0.339 0.000 0.783 133 H N -2.451 116.668 119.070 0.081 0.000 2.667 133 H HA 0.328 4.884 4.556 0.000 0.000 0.353 133 H C -2.079 173.267 175.328 0.030 0.000 1.072 133 H CA -2.294 53.781 56.048 0.044 0.000 1.214 133 H CB 1.106 30.892 29.762 0.039 0.000 1.600 133 H HN -0.262 nan 8.280 nan 0.000 0.527 134 P HA -0.271 nan 4.420 nan 0.000 0.221 134 P C 0.278 177.354 177.300 -0.374 0.000 1.151 134 P CA 2.297 65.097 63.100 -0.500 0.000 0.843 134 P CB 0.264 31.686 31.700 -0.463 0.000 0.778 135 E N -2.250 117.692 120.200 -0.431 0.000 2.526 135 E HA 0.180 4.530 4.350 0.000 0.000 0.208 135 E C -0.360 176.243 176.600 0.005 0.000 0.997 135 E CA 0.023 56.359 56.400 -0.106 0.000 0.961 135 E CB 0.475 30.175 29.700 0.001 0.000 1.030 135 E HN -0.083 nan 8.360 nan 0.000 0.483 136 V N 2.412 122.348 119.914 0.038 0.000 2.568 136 V HA 0.323 4.443 4.120 0.000 0.000 0.276 136 V C -2.614 173.523 176.094 0.072 0.000 1.002 136 V CA -1.688 60.653 62.300 0.068 0.000 0.879 136 V CB 1.375 33.259 31.823 0.102 0.000 1.040 136 V HN 0.054 nan 8.190 nan 0.000 0.457 137 P HA 0.502 nan 4.420 nan 0.000 0.275 137 P C -0.489 176.857 177.300 0.077 0.000 1.266 137 P CA -0.252 62.891 63.100 0.072 0.000 0.793 137 P CB 1.035 32.763 31.700 0.047 0.000 1.074 138 I N 0.285 120.916 120.570 0.102 0.000 2.846 138 I HA 0.303 4.473 4.170 0.000 0.000 0.307 138 I C -0.171 175.982 176.117 0.060 0.000 1.053 138 I CA -0.766 60.572 61.300 0.063 0.000 1.050 138 I CB 2.148 40.162 38.000 0.024 0.000 1.239 138 I HN 0.109 nan 8.210 nan 0.000 0.439 139 Q N 3.655 123.473 119.800 0.029 0.000 2.721 139 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 139 Q C -1.060 174.949 176.000 0.016 0.000 1.070 139 Q CA -0.476 55.345 55.803 0.031 0.000 0.910 139 Q CB 0.929 29.681 28.738 0.024 0.000 1.163 139 Q HN 0.362 nan 8.270 nan 0.000 0.501 140 L N 1.905 123.140 121.223 0.021 0.000 2.433 140 L HA 0.207 4.547 4.340 0.000 0.000 0.275 140 L C -0.359 176.523 176.870 0.020 0.000 1.128 140 L CA 0.435 55.273 54.840 -0.002 0.000 0.875 140 L CB 0.311 42.367 42.059 -0.005 0.000 1.171 140 L HN 0.236 nan 8.230 nan 0.000 0.463 141 K N 4.306 124.712 120.400 0.009 0.000 2.349 141 K HA 0.374 4.694 4.320 0.000 0.000 0.288 141 K C -1.091 175.528 176.600 0.032 0.000 1.058 141 K CA -0.332 55.970 56.287 0.025 0.000 0.953 141 K CB 0.924 33.432 32.500 0.014 0.000 0.997 141 K HN 0.433 nan 8.250 nan 0.000 0.477 142 V N 2.546 122.500 119.914 0.067 0.000 2.376 142 V HA 0.179 4.299 4.120 0.000 0.000 0.287 142 V C -0.371 175.787 176.094 0.107 0.000 1.015 142 V CA -0.647 61.701 62.300 0.080 0.000 0.834 142 V CB 1.473 33.353 31.823 0.095 0.000 1.001 142 V HN 0.698 nan 8.190 nan 0.000 0.428 143 S N 4.034 119.778 115.700 0.073 0.000 2.482 143 S HA 0.889 5.359 4.470 0.000 0.000 0.303 143 S C -0.948 173.694 174.600 0.069 0.000 1.091 143 S CA -0.394 57.845 58.200 0.065 0.000 1.057 143 S CB 1.670 64.890 63.200 0.033 0.000 1.031 143 S HN 0.474 nan 8.310 nan 0.000 0.485 144 V N 4.577 124.538 119.914 0.078 0.000 2.888 144 V HA 0.587 4.707 4.120 0.000 0.000 0.309 144 V C -0.317 175.813 176.094 0.060 0.000 1.114 144 V CA -0.628 61.715 62.300 0.072 0.000 0.940 144 V CB 2.065 33.941 31.823 0.089 0.000 1.021 144 V HN 0.772 nan 8.190 nan 0.000 0.426 145 V N 1.717 121.661 119.914 0.050 0.000 3.369 145 V HA 1.075 5.196 4.120 0.000 0.000 0.301 145 V C 0.333 176.458 176.094 0.052 0.000 1.184 145 V CA 0.083 62.409 62.300 0.043 0.000 1.013 145 V CB 1.747 33.590 31.823 0.034 0.000 1.230 145 V HN 1.307 nan 8.190 nan 0.000 0.464 146 A N 0.000 122.851 122.820 0.051 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486