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 3fin_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVV 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 3.165 123.566 120.400 0.003 0.000 2.227 2 K HA 0.827 5.147 4.320 -0.000 0.000 0.280 2 K C -0.102 176.492 176.600 -0.010 0.000 1.041 2 K CA -0.383 55.903 56.287 -0.002 0.000 0.905 2 K CB 1.467 33.967 32.500 -0.001 0.000 1.068 2 K HN 0.579 nan 8.250 nan 0.000 0.470 3 V N -0.208 119.697 119.914 -0.016 0.000 3.114 3 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 3 V C -0.283 175.795 176.094 -0.027 0.000 1.168 3 V CA -1.236 61.048 62.300 -0.027 0.000 1.015 3 V CB 1.991 33.787 31.823 -0.045 0.000 1.050 3 V HN 0.568 nan 8.190 nan 0.000 0.433 4 I N 2.996 123.548 120.570 -0.030 0.000 2.330 4 I HA 0.422 4.591 4.170 -0.000 0.000 0.289 4 I C -0.112 175.983 176.117 -0.035 0.000 1.001 4 I CA -0.450 60.834 61.300 -0.027 0.000 1.193 4 I CB 1.455 39.441 38.000 -0.022 0.000 1.345 4 I HN 0.483 nan 8.210 nan 0.000 0.461 5 L N 6.021 127.225 121.223 -0.033 0.000 2.464 5 L HA 0.286 4.626 4.340 -0.000 0.000 0.264 5 L C 0.828 177.678 176.870 -0.033 0.000 1.199 5 L CA -0.208 54.610 54.840 -0.037 0.000 0.818 5 L CB 0.519 42.562 42.059 -0.027 0.000 1.102 5 L HN 0.643 nan 8.230 nan 0.000 0.473 6 L N -0.766 120.434 121.223 -0.037 0.000 2.862 6 L HA 0.275 4.615 4.340 -0.000 0.000 0.169 6 L C 0.361 177.215 176.870 -0.026 0.000 1.164 6 L CA -0.141 54.679 54.840 -0.033 0.000 0.858 6 L CB -0.075 41.960 42.059 -0.040 0.000 1.329 6 L HN 0.493 nan 8.230 nan 0.000 0.514 7 E N 2.068 122.251 120.200 -0.029 0.000 2.366 7 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 7 E C -2.286 174.310 176.600 -0.008 0.000 1.051 7 E CA -1.886 54.503 56.400 -0.018 0.000 0.884 7 E CB 0.362 30.050 29.700 -0.021 0.000 1.006 7 E HN 0.033 nan 8.360 nan 0.000 0.417 8 P HA 0.102 nan 4.420 nan 0.000 0.276 8 P C -0.788 176.524 177.300 0.020 0.000 1.235 8 P CA 0.141 63.245 63.100 0.007 0.000 0.772 8 P CB 0.683 32.387 31.700 0.006 0.000 0.871 9 L N 1.212 122.451 121.223 0.027 0.000 2.256 9 L HA 0.474 4.814 4.340 -0.000 0.000 0.261 9 L C 0.710 177.607 176.870 0.045 0.000 1.022 9 L CA -1.151 53.718 54.840 0.048 0.000 0.828 9 L CB 1.447 43.545 42.059 0.065 0.000 1.374 9 L HN 0.297 nan 8.230 nan 0.000 0.436 10 E N 1.201 121.434 120.200 0.056 0.000 2.229 10 E HA 0.061 4.411 4.350 -0.000 0.000 0.283 10 E C -0.086 176.542 176.600 0.047 0.000 1.030 10 E CA 0.166 56.593 56.400 0.044 0.000 0.836 10 E CB 0.728 30.453 29.700 0.041 0.000 1.068 10 E HN 0.651 nan 8.360 nan 0.000 0.401 11 N N 2.729 121.450 118.700 0.035 0.000 2.972 11 N HA -0.249 4.491 4.740 -0.000 0.000 0.225 11 N C -0.915 174.616 175.510 0.034 0.000 0.883 11 N CA 1.789 54.859 53.050 0.032 0.000 1.010 11 N CB -1.413 37.096 38.487 0.036 0.000 1.052 11 N HN 0.490 nan 8.380 nan 0.000 0.598 12 L N -5.394 115.851 121.223 0.036 0.000 2.588 12 L HA 0.737 5.077 4.340 -0.000 0.000 0.256 12 L C 0.613 177.498 176.870 0.025 0.000 1.083 12 L CA -0.366 54.491 54.840 0.029 0.000 0.909 12 L CB 1.071 43.152 42.059 0.036 0.000 1.121 12 L HN -0.000 nan 8.230 nan 0.000 0.470 13 G N -0.109 108.702 108.800 0.017 0.000 2.906 13 G HA2 0.075 4.035 3.960 -0.000 0.000 0.200 13 G HA3 0.075 4.035 3.960 -0.000 0.000 0.200 13 G C 0.067 174.970 174.900 0.005 0.000 1.101 13 G CA -0.074 45.034 45.100 0.014 0.000 0.760 13 G HN 0.524 nan 8.290 nan 0.000 0.694 14 D N 2.387 122.790 120.400 0.004 0.000 2.661 14 D HA 0.063 4.703 4.640 -0.000 0.000 0.244 14 D C 1.438 177.735 176.300 -0.004 0.000 1.196 14 D CA 0.363 54.363 54.000 0.000 0.000 0.881 14 D CB 1.248 42.049 40.800 0.001 0.000 1.141 14 D HN 0.245 nan 8.370 nan 0.000 0.530 15 V N 1.568 121.478 119.914 -0.007 0.000 3.803 15 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 15 V C 1.640 177.727 176.094 -0.011 0.000 1.111 15 V CA 0.471 62.764 62.300 -0.011 0.000 1.189 15 V CB 0.135 31.950 31.823 -0.013 0.000 1.118 15 V HN 0.867 nan 8.190 nan 0.000 0.486 16 G N 0.224 109.015 108.800 -0.014 0.000 2.243 16 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.276 16 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.276 16 G C 0.440 175.334 174.900 -0.010 0.000 0.997 16 G CA 1.118 46.211 45.100 -0.012 0.000 0.693 16 G HN 1.384 nan 8.290 nan 0.000 0.529 17 Q N 0.171 119.966 119.800 -0.009 0.000 2.296 17 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 17 Q C 0.021 176.016 176.000 -0.008 0.000 0.942 17 Q CA -0.596 55.204 55.803 -0.006 0.000 0.939 17 Q CB 1.129 29.865 28.738 -0.003 0.000 1.198 17 Q HN 0.124 nan 8.270 nan 0.000 0.429 18 V N 5.279 125.189 119.914 -0.006 0.000 2.439 18 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 18 V C -0.032 176.060 176.094 -0.003 0.000 1.040 18 V CA -0.064 62.232 62.300 -0.007 0.000 1.002 18 V CB 0.987 32.807 31.823 -0.005 0.000 1.000 18 V HN 0.551 nan 8.190 nan 0.000 0.477 19 V N 5.177 125.088 119.914 -0.004 0.000 2.876 19 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 19 V C -1.230 174.866 176.094 0.004 0.000 1.085 19 V CA -0.849 61.453 62.300 0.003 0.000 0.945 19 V CB 2.631 34.457 31.823 0.006 0.000 1.017 19 V HN 0.988 nan 8.190 nan 0.000 0.428 20 D N 5.431 125.840 120.400 0.014 0.000 2.313 20 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 20 D C 0.042 176.364 176.300 0.036 0.000 1.142 20 D CA -0.152 53.860 54.000 0.019 0.000 0.847 20 D CB 1.477 42.289 40.800 0.019 0.000 1.082 20 D HN 0.606 nan 8.370 nan 0.000 0.480 21 V N -0.738 119.200 119.914 0.040 0.000 3.204 21 V HA 0.638 4.758 4.120 -0.000 0.000 0.316 21 V C 0.000 176.151 176.094 0.095 0.000 1.160 21 V CA -1.394 60.957 62.300 0.085 0.000 1.044 21 V CB 1.226 33.089 31.823 0.066 0.000 1.136 21 V HN 0.274 nan 8.190 nan 0.000 0.455 22 K N 2.108 122.599 120.400 0.153 0.000 2.368 22 K HA 0.396 4.716 4.320 -0.000 0.000 0.282 22 K C -1.942 174.728 176.600 0.117 0.000 1.035 22 K CA -1.644 54.715 56.287 0.120 0.000 0.973 22 K CB 1.012 33.585 32.500 0.122 0.000 0.957 22 K HN 0.509 nan 8.250 nan 0.000 0.474 23 P HA -0.254 nan 4.420 nan 0.000 0.219 23 P C 0.915 178.264 177.300 0.081 0.000 1.161 23 P CA 1.860 64.996 63.100 0.060 0.000 0.909 23 P CB 0.106 31.831 31.700 0.042 0.000 0.793 24 G N -1.747 107.107 108.800 0.089 0.000 2.459 24 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 24 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 24 G C 1.579 176.589 174.900 0.184 0.000 1.183 24 G CA 0.864 46.026 45.100 0.104 0.000 0.776 24 G HN 0.295 nan 8.290 nan 0.000 0.552 25 Y N 1.634 121.956 120.300 0.036 0.000 2.081 25 Y HA -0.205 4.345 4.550 -0.000 0.000 0.280 25 Y C 3.130 179.087 175.900 0.097 0.000 1.163 25 Y CA 1.207 59.345 58.100 0.062 0.000 1.135 25 Y CB -0.096 38.389 38.460 0.042 0.000 0.970 25 Y HN 0.313 nan 8.280 nan 0.000 0.498 26 A N 0.729 123.608 122.820 0.099 0.000 1.841 26 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 26 A C 2.218 179.814 177.584 0.020 0.000 1.199 26 A CA 1.958 53.979 52.037 -0.027 0.000 0.621 26 A CB -0.915 18.080 19.000 -0.008 0.000 0.835 26 A HN 0.490 nan 8.150 nan 0.000 0.445 27 R N -0.687 119.846 120.500 0.056 0.000 2.096 27 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 27 R C 0.993 177.335 176.300 0.071 0.000 1.139 27 R CA 1.658 57.789 56.100 0.051 0.000 0.952 27 R CB -0.284 30.046 30.300 0.051 0.000 0.854 27 R HN 0.539 nan 8.270 nan 0.000 0.436 28 N N -1.403 117.373 118.700 0.127 0.000 2.236 28 N HA -0.027 4.713 4.740 -0.000 0.000 0.196 28 N C 0.219 175.874 175.510 0.242 0.000 1.114 28 N CA 0.376 53.515 53.050 0.147 0.000 0.859 28 N CB 0.773 39.338 38.487 0.130 0.000 0.982 28 N HN 0.239 nan 8.380 nan 0.000 0.493 29 Y N 0.328 120.685 120.300 0.094 0.000 3.284 29 Y HA 0.251 4.801 4.550 -0.000 0.000 0.165 29 Y C 1.838 177.732 175.900 -0.011 0.000 0.881 29 Y CA -0.043 58.118 58.100 0.101 0.000 1.837 29 Y CB -0.401 38.248 38.460 0.314 0.000 1.398 29 Y HN -0.263 nan 8.280 nan 0.000 0.336 30 L N 0.372 121.537 121.223 -0.097 0.000 1.978 30 L HA -0.269 4.071 4.340 -0.000 0.000 0.218 30 L C 2.265 179.020 176.870 -0.192 0.000 1.075 30 L CA 1.941 56.627 54.840 -0.257 0.000 0.767 30 L CB -0.977 40.893 42.059 -0.315 0.000 0.890 30 L HN 0.359 nan 8.230 nan 0.000 0.434 31 L N 0.084 121.238 121.223 -0.116 0.000 2.027 31 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 31 L C -0.267 176.555 176.870 -0.079 0.000 1.074 31 L CA 1.938 56.729 54.840 -0.082 0.000 0.745 31 L CB -1.447 40.585 42.059 -0.046 0.000 0.898 31 L HN 0.052 nan 8.230 nan 0.000 0.433 32 P HA -0.116 nan 4.420 nan 0.000 0.218 32 P C 0.999 178.241 177.300 -0.098 0.000 1.149 32 P CA 1.427 64.493 63.100 -0.057 0.000 0.817 32 P CB -0.019 31.671 31.700 -0.017 0.000 0.785 33 R N -1.351 119.040 120.500 -0.181 0.000 2.334 33 R HA 0.253 4.593 4.340 -0.000 0.000 0.220 33 R C 0.867 177.067 176.300 -0.166 0.000 0.917 33 R CA 0.530 56.504 56.100 -0.210 0.000 1.073 33 R CB -0.476 29.589 30.300 -0.390 0.000 1.056 33 R HN 0.106 nan 8.270 nan 0.000 0.506 34 G N 1.754 110.474 108.800 -0.134 0.000 2.323 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.292 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.292 34 G C 0.435 175.269 174.900 -0.110 0.000 1.040 34 G CA 0.055 45.094 45.100 -0.101 0.000 0.942 34 G HN 0.337 nan 8.290 nan 0.000 0.506 35 L N -1.306 119.830 121.223 -0.144 0.000 2.640 35 L HA 0.601 4.941 4.340 -0.000 0.000 0.230 35 L C 1.217 178.025 176.870 -0.104 0.000 1.123 35 L CA 0.766 55.530 54.840 -0.128 0.000 0.900 35 L CB -0.167 41.791 42.059 -0.169 0.000 1.146 35 L HN 0.761 nan 8.230 nan 0.000 0.484 36 A N -0.618 122.141 122.820 -0.102 0.000 2.515 36 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 36 A C -1.443 176.099 177.584 -0.070 0.000 1.065 36 A CA -0.414 51.573 52.037 -0.083 0.000 0.641 36 A CB 1.457 20.397 19.000 -0.101 0.000 1.306 36 A HN -0.220 nan 8.150 nan 0.000 0.441 37 V N -0.134 119.748 119.914 -0.055 0.000 3.130 37 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 37 V C -1.028 175.045 176.094 -0.036 0.000 1.158 37 V CA -0.747 61.527 62.300 -0.043 0.000 1.029 37 V CB 1.850 33.653 31.823 -0.034 0.000 1.057 37 V HN 0.804 nan 8.190 nan 0.000 0.436 38 L N 2.242 123.449 121.223 -0.028 0.000 2.500 38 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 38 L C 1.110 177.970 176.870 -0.017 0.000 1.149 38 L CA 0.405 55.233 54.840 -0.020 0.000 0.897 38 L CB -0.192 41.858 42.059 -0.015 0.000 1.178 38 L HN 0.761 nan 8.230 nan 0.000 0.473 39 A N 2.583 125.394 122.820 -0.015 0.000 3.125 39 A HA 0.278 4.598 4.320 -0.000 0.000 0.272 39 A C 0.846 178.425 177.584 -0.008 0.000 1.976 39 A CA -0.021 52.009 52.037 -0.011 0.000 1.502 39 A CB -1.476 17.518 19.000 -0.009 0.000 0.959 39 A HN 0.747 nan 8.150 nan 0.000 0.608 40 T N -2.147 112.402 114.554 -0.009 0.000 2.837 40 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 40 T C 0.775 175.471 174.700 -0.006 0.000 0.984 40 T CA -0.374 61.722 62.100 -0.007 0.000 1.049 40 T CB 1.142 70.005 68.868 -0.007 0.000 0.947 40 T HN 0.577 nan 8.240 nan 0.000 0.472 41 E N 1.569 121.766 120.200 -0.005 0.000 2.172 41 E HA -0.285 4.065 4.350 -0.000 0.000 0.213 41 E C 2.143 178.740 176.600 -0.005 0.000 1.051 41 E CA 1.833 58.230 56.400 -0.004 0.000 0.860 41 E CB -0.363 29.335 29.700 -0.003 0.000 0.755 41 E HN 0.766 nan 8.360 nan 0.000 0.462 42 S N 0.700 116.397 115.700 -0.005 0.000 2.377 42 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 42 S C 1.724 176.320 174.600 -0.007 0.000 1.042 42 S CA 1.896 60.093 58.200 -0.006 0.000 1.086 42 S CB -0.295 62.901 63.200 -0.006 0.000 0.995 42 S HN 0.246 nan 8.310 nan 0.000 0.428 43 N N 1.324 120.018 118.700 -0.009 0.000 2.142 43 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 43 N C 1.947 177.451 175.510 -0.010 0.000 1.023 43 N CA 1.115 54.159 53.050 -0.010 0.000 0.852 43 N CB -0.805 37.674 38.487 -0.013 0.000 0.998 43 N HN 0.419 nan 8.380 nan 0.000 0.424 44 L N 1.965 123.183 121.223 -0.009 0.000 1.990 44 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 44 L C 2.567 179.433 176.870 -0.006 0.000 1.072 44 L CA 1.792 56.628 54.840 -0.008 0.000 0.755 44 L CB -0.228 41.828 42.059 -0.006 0.000 0.889 44 L HN 0.263 nan 8.230 nan 0.000 0.432 45 K N -0.573 119.824 120.400 -0.006 0.000 2.057 45 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 45 K C 1.953 178.550 176.600 -0.005 0.000 1.050 45 K CA 1.225 57.509 56.287 -0.005 0.000 0.935 45 K CB -0.628 31.870 32.500 -0.004 0.000 0.715 45 K HN 0.274 nan 8.250 nan 0.000 0.439 46 A N 1.730 124.547 122.820 -0.006 0.000 2.024 46 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 46 A C 2.165 179.745 177.584 -0.007 0.000 1.164 46 A CA 1.468 53.501 52.037 -0.007 0.000 0.643 46 A CB -0.589 18.406 19.000 -0.008 0.000 0.806 46 A HN 0.437 nan 8.150 nan 0.000 0.451 47 L N -0.500 120.718 121.223 -0.008 0.000 2.007 47 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 47 L C 2.252 179.118 176.870 -0.007 0.000 1.073 47 L CA 2.549 57.384 54.840 -0.008 0.000 0.744 47 L CB -0.603 41.451 42.059 -0.009 0.000 0.898 47 L HN 0.353 nan 8.230 nan 0.000 0.435 48 E N 0.460 120.657 120.200 -0.006 0.000 2.169 48 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 48 E C 1.971 178.569 176.600 -0.004 0.000 1.016 48 E CA 1.608 58.005 56.400 -0.004 0.000 0.817 48 E CB -0.455 29.243 29.700 -0.003 0.000 0.736 48 E HN 0.656 nan 8.360 nan 0.000 0.462 49 A N 1.484 124.301 122.820 -0.005 0.000 1.842 49 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 49 A C 2.230 179.811 177.584 -0.005 0.000 1.206 49 A CA 2.238 54.272 52.037 -0.004 0.000 0.630 49 A CB -0.821 18.176 19.000 -0.005 0.000 0.839 49 A HN 0.327 nan 8.150 nan 0.000 0.447 50 R N -0.678 119.819 120.500 -0.006 0.000 2.316 50 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 50 R C 1.643 177.939 176.300 -0.006 0.000 1.137 50 R CA 0.898 56.994 56.100 -0.007 0.000 1.012 50 R CB -0.415 29.879 30.300 -0.009 0.000 0.859 50 R HN 0.500 nan 8.270 nan 0.000 0.474 51 I N 1.045 121.612 120.570 -0.005 0.000 2.315 51 I HA -0.189 3.981 4.170 -0.000 0.000 0.233 51 I C 2.581 178.696 176.117 -0.003 0.000 1.067 51 I CA 1.341 62.639 61.300 -0.004 0.000 1.376 51 I CB -1.160 36.838 38.000 -0.004 0.000 1.143 51 I HN 0.170 nan 8.210 nan 0.000 0.421 52 R N 2.145 122.644 120.500 -0.002 0.000 2.075 52 R HA -0.083 4.256 4.340 -0.000 0.000 0.230 52 R C 2.351 178.650 176.300 -0.000 0.000 1.140 52 R CA 1.655 57.755 56.100 -0.001 0.000 0.928 52 R CB -1.300 29.000 30.300 -0.000 0.000 0.834 52 R HN 0.208 nan 8.270 nan 0.000 0.429 53 A N 0.865 123.684 122.820 -0.001 0.000 1.969 53 A HA -0.304 4.016 4.320 -0.000 0.000 0.223 53 A C 2.261 179.844 177.584 -0.002 0.000 1.218 53 A CA 2.205 54.241 52.037 -0.002 0.000 0.667 53 A CB -0.726 18.273 19.000 -0.003 0.000 0.826 53 A HN 0.636 nan 8.150 nan 0.000 0.472 54 Q N -1.540 118.258 119.800 -0.003 0.000 2.391 54 Q HA 0.235 4.575 4.340 -0.000 0.000 0.211 54 Q C 1.989 177.988 176.000 -0.002 0.000 0.908 54 Q CA 0.916 56.717 55.803 -0.004 0.000 0.920 54 Q CB -0.094 28.640 28.738 -0.007 0.000 1.056 54 Q HN 0.596 nan 8.270 nan 0.000 0.523 55 A N 1.660 124.480 122.820 -0.000 0.000 2.121 55 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 55 A C 1.889 179.476 177.584 0.006 0.000 1.154 55 A CA 1.584 53.622 52.037 0.002 0.000 0.679 55 A CB -0.150 18.852 19.000 0.002 0.000 0.795 55 A HN 0.466 nan 8.150 nan 0.000 0.458 56 K N -1.762 118.641 120.400 0.005 0.000 2.403 56 K HA 0.203 4.523 4.320 -0.000 0.000 0.199 56 K C 1.942 178.547 176.600 0.009 0.000 1.199 56 K CA 0.091 56.382 56.287 0.008 0.000 0.924 56 K CB -0.235 32.269 32.500 0.006 0.000 1.137 56 K HN 0.151 nan 8.250 nan 0.000 0.510 57 R N 1.092 121.595 120.500 0.005 0.000 2.152 57 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 57 R C 1.934 178.237 176.300 0.005 0.000 1.117 57 R CA 1.003 57.106 56.100 0.004 0.000 0.981 57 R CB -0.063 30.237 30.300 0.000 0.000 0.870 57 R HN 0.386 nan 8.270 nan 0.000 0.451 58 L N -0.668 120.558 121.223 0.005 0.000 2.477 58 L HA 0.221 4.561 4.340 -0.000 0.000 0.220 58 L C 1.496 178.381 176.870 0.026 0.000 1.106 58 L CA 0.517 55.359 54.840 0.004 0.000 0.851 58 L CB 0.147 42.202 42.059 -0.007 0.000 0.994 58 L HN 0.107 nan 8.230 nan 0.000 0.462 59 A N -0.927 121.910 122.820 0.027 0.000 2.302 59 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 59 A C 1.697 179.302 177.584 0.035 0.000 1.243 59 A CA 0.448 52.507 52.037 0.038 0.000 0.856 59 A CB -0.161 18.854 19.000 0.024 0.000 0.893 59 A HN 0.461 nan 8.150 nan 0.000 0.491 60 E N 0.728 120.947 120.200 0.032 0.000 2.030 60 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 60 E C 1.608 178.231 176.600 0.038 0.000 0.974 60 E CA 0.946 57.362 56.400 0.027 0.000 0.807 60 E CB -0.123 29.588 29.700 0.018 0.000 0.771 60 E HN 0.385 nan 8.360 nan 0.000 0.451 61 R N 0.420 120.952 120.500 0.053 0.000 2.357 61 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 61 R C 1.685 178.056 176.300 0.117 0.000 1.047 61 R CA 0.575 56.721 56.100 0.077 0.000 1.034 61 R CB -0.068 30.277 30.300 0.075 0.000 0.875 61 R HN -0.030 nan 8.270 nan 0.000 0.473 62 K N -0.179 120.274 120.400 0.088 0.000 2.335 62 K HA 0.226 4.546 4.320 -0.000 0.000 0.195 62 K C 1.419 178.013 176.600 -0.011 0.000 1.058 62 K CA 0.868 57.175 56.287 0.034 0.000 0.988 62 K CB 0.420 32.962 32.500 0.070 0.000 0.880 62 K HN 0.145 nan 8.250 nan 0.000 0.513 63 A N 1.067 123.893 122.820 0.010 0.000 2.072 63 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 63 A C 1.435 179.021 177.584 0.004 0.000 1.156 63 A CA 0.795 52.833 52.037 0.003 0.000 0.701 63 A CB 0.016 19.021 19.000 0.009 0.000 0.816 63 A HN 0.186 nan 8.150 nan 0.000 0.458 64 E N -0.312 119.894 120.200 0.011 0.000 2.364 64 E HA 0.193 4.543 4.350 -0.000 0.000 0.196 64 E C 1.819 178.428 176.600 0.016 0.000 0.990 64 E CA 0.864 57.275 56.400 0.018 0.000 0.886 64 E CB -0.395 29.322 29.700 0.027 0.000 0.866 64 E HN 0.507 nan 8.360 nan 0.000 0.493 65 A N 1.102 123.919 122.820 -0.006 0.000 2.167 65 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 65 A C 1.750 179.314 177.584 -0.034 0.000 1.151 65 A CA 0.777 52.797 52.037 -0.028 0.000 0.735 65 A CB 0.069 19.001 19.000 -0.113 0.000 0.802 65 A HN -0.056 nan 8.150 nan 0.000 0.467 66 E N -0.249 119.934 120.200 -0.029 0.000 2.290 66 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 66 E C 1.128 177.727 176.600 -0.001 0.000 0.948 66 E CA 0.293 56.679 56.400 -0.022 0.000 0.895 66 E CB -0.015 29.668 29.700 -0.029 0.000 0.865 66 E HN 0.548 nan 8.360 nan 0.000 0.486 67 R N 0.706 121.209 120.500 0.006 0.000 2.555 67 R HA 0.169 4.509 4.340 -0.000 0.000 0.272 67 R C 1.385 177.700 176.300 0.024 0.000 1.089 67 R CA 0.024 56.132 56.100 0.013 0.000 1.126 67 R CB 0.230 30.538 30.300 0.013 0.000 1.250 67 R HN 0.031 nan 8.270 nan 0.000 0.551 68 L N -1.152 120.089 121.223 0.030 0.000 2.678 68 L HA 0.184 4.524 4.340 -0.000 0.000 0.187 68 L C 1.852 178.752 176.870 0.049 0.000 1.073 68 L CA 0.517 55.387 54.840 0.050 0.000 0.883 68 L CB -0.196 41.909 42.059 0.077 0.000 1.501 68 L HN -0.187 nan 8.230 nan 0.000 0.488 69 K N 0.162 120.588 120.400 0.043 0.000 2.189 69 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 69 K C 1.212 177.829 176.600 0.028 0.000 1.046 69 K CA 1.956 58.266 56.287 0.038 0.000 0.928 69 K CB -0.085 32.426 32.500 0.019 0.000 0.720 69 K HN 0.424 nan 8.250 nan 0.000 0.458 70 E N 0.488 120.701 120.200 0.021 0.000 2.515 70 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 70 E C 1.719 178.331 176.600 0.020 0.000 1.071 70 E CA 1.015 57.425 56.400 0.017 0.000 0.880 70 E CB -0.097 29.610 29.700 0.012 0.000 0.828 70 E HN 0.715 nan 8.360 nan 0.000 0.540 71 I N -4.368 116.218 120.570 0.027 0.000 3.873 71 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 71 I C 1.453 177.591 176.117 0.036 0.000 1.186 71 I CA -0.234 61.084 61.300 0.030 0.000 1.362 71 I CB -0.019 38.002 38.000 0.034 0.000 1.432 71 I HN -0.160 nan 8.210 nan 0.000 0.454 72 L N 1.869 123.113 121.223 0.035 0.000 2.465 72 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 72 L C 2.361 179.245 176.870 0.024 0.000 1.145 72 L CA 1.589 56.444 54.840 0.024 0.000 0.834 72 L CB -1.388 40.675 42.059 0.006 0.000 0.944 72 L HN 0.496 nan 8.230 nan 0.000 0.451 73 E N 0.634 120.851 120.200 0.028 0.000 2.112 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 73 E C 1.679 178.293 176.600 0.022 0.000 0.979 73 E CA 1.259 57.674 56.400 0.025 0.000 0.814 73 E CB 0.198 29.912 29.700 0.023 0.000 0.762 73 E HN 0.445 nan 8.360 nan 0.000 0.460 74 N N -0.628 118.086 118.700 0.023 0.000 2.432 74 N HA 0.100 4.840 4.740 -0.000 0.000 0.174 74 N C -0.477 175.050 175.510 0.028 0.000 1.037 74 N CA -0.056 53.007 53.050 0.021 0.000 0.892 74 N CB 0.217 38.714 38.487 0.016 0.000 1.049 74 N HN 0.114 nan 8.380 nan 0.000 0.442 75 L N 1.679 122.924 121.223 0.038 0.000 2.349 75 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 75 L C -0.058 176.845 176.870 0.056 0.000 1.115 75 L CA -0.133 54.744 54.840 0.062 0.000 0.820 75 L CB 0.550 42.669 42.059 0.098 0.000 1.135 75 L HN 0.217 nan 8.230 nan 0.000 0.445 76 T N 2.260 116.853 114.554 0.065 0.000 2.863 76 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 76 T C 1.112 175.842 174.700 0.051 0.000 1.009 76 T CA -0.803 61.322 62.100 0.042 0.000 0.989 76 T CB 1.099 69.987 68.868 0.033 0.000 1.004 76 T HN 0.556 nan 8.240 nan 0.000 0.455 77 L N 1.345 122.567 121.223 -0.000 0.000 2.034 77 L HA 0.169 4.509 4.340 -0.000 0.000 0.203 77 L C 0.508 177.380 176.870 0.002 0.000 1.074 77 L CA 0.451 55.266 54.840 -0.041 0.000 0.748 77 L CB -0.566 41.431 42.059 -0.102 0.000 0.905 77 L HN 1.014 nan 8.230 nan 0.000 0.439 78 T N 1.455 116.014 114.554 0.008 0.000 2.058 78 T HA -0.081 4.269 4.350 -0.000 0.000 0.581 78 T C -0.500 174.205 174.700 0.009 0.000 0.892 78 T CA -0.212 61.898 62.100 0.016 0.000 3.090 78 T CB -0.843 68.040 68.868 0.025 0.000 1.855 78 T HN 0.023 nan 8.240 nan 0.000 0.478 79 I N 4.583 125.161 120.570 0.014 0.000 2.353 79 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 79 I C -1.777 174.349 176.117 0.015 0.000 0.992 79 I CA -2.850 58.457 61.300 0.011 0.000 1.268 79 I CB 1.258 39.269 38.000 0.018 0.000 1.387 79 I HN 0.202 nan 8.210 nan 0.000 0.478 80 P HA 0.063 nan 4.420 nan 0.000 0.237 80 P C 0.068 177.372 177.300 0.007 0.000 1.723 80 P CA -0.009 63.094 63.100 0.006 0.000 0.882 80 P CB -0.154 31.546 31.700 0.000 0.000 1.810 81 V N 1.236 121.162 119.914 0.020 0.000 2.509 81 V HA -0.071 4.049 4.120 -0.000 0.000 0.297 81 V C 1.330 177.439 176.094 0.024 0.000 1.014 81 V CA 0.270 62.589 62.300 0.031 0.000 1.127 81 V CB -0.270 31.587 31.823 0.058 0.000 0.925 81 V HN 0.249 nan 8.190 nan 0.000 0.480 82 R N 4.154 124.653 120.500 -0.002 0.000 2.291 82 R HA 0.503 4.843 4.340 -0.000 0.000 0.333 82 R C -0.002 176.284 176.300 -0.024 0.000 1.082 82 R CA 0.417 56.474 56.100 -0.071 0.000 0.948 82 R CB 0.108 30.318 30.300 -0.149 0.000 1.009 82 R HN 0.893 nan 8.270 nan 0.000 0.460 83 A N 2.378 125.232 122.820 0.058 0.000 2.535 83 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 83 A C -0.871 176.934 177.584 0.369 0.000 1.248 83 A CA -0.499 51.762 52.037 0.373 0.000 0.686 83 A CB 1.677 20.836 19.000 0.265 0.000 1.315 83 A HN 0.634 nan 8.150 nan 0.000 0.460 84 G N -0.304 108.737 108.800 0.402 0.000 2.954 84 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 84 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 84 G C -0.078 174.885 174.900 0.104 0.000 1.574 84 G CA 0.542 45.779 45.100 0.228 0.000 1.088 84 G HN 0.793 nan 8.290 nan 0.000 0.557 85 E N 0.475 120.717 120.200 0.070 0.000 3.397 85 E HA -0.278 4.072 4.350 -0.000 0.000 0.365 85 E C 1.691 178.307 176.600 0.026 0.000 1.403 85 E CA 2.393 58.815 56.400 0.036 0.000 1.492 85 E CB -1.390 28.324 29.700 0.024 0.000 1.589 85 E HN 0.508 nan 8.360 nan 0.000 0.428 86 T N 1.191 115.753 114.554 0.014 0.000 3.207 86 T HA 0.052 4.402 4.350 -0.000 0.000 0.229 86 T C 0.759 175.464 174.700 0.007 0.000 0.999 86 T CA 0.853 62.957 62.100 0.006 0.000 1.386 86 T CB -0.101 68.765 68.868 -0.004 0.000 1.130 86 T HN 0.027 nan 8.240 nan 0.000 0.435 87 K N 2.430 122.813 120.400 -0.028 0.000 2.447 87 K HA 0.106 4.426 4.320 -0.000 0.000 0.281 87 K C -0.064 176.484 176.600 -0.088 0.000 1.031 87 K CA -0.053 56.194 56.287 -0.066 0.000 1.019 87 K CB -0.336 32.090 32.500 -0.124 0.000 0.918 87 K HN 0.131 nan 8.250 nan 0.000 0.476 88 I N 4.505 125.064 120.570 -0.018 0.000 3.276 88 I HA -0.019 4.151 4.170 -0.000 0.000 0.306 88 I C 1.000 177.109 176.117 -0.013 0.000 1.060 88 I CA -0.016 61.341 61.300 0.094 0.000 1.133 88 I CB -0.067 38.002 38.000 0.116 0.000 1.473 88 I HN 0.678 nan 8.210 nan 0.000 0.649 89 Y N 0.704 121.012 120.300 0.012 0.000 2.500 89 Y HA 0.299 4.849 4.550 -0.000 0.000 0.284 89 Y C 1.413 177.317 175.900 0.007 0.000 1.118 89 Y CA -0.082 58.023 58.100 0.008 0.000 1.241 89 Y CB -0.016 38.448 38.460 0.007 0.000 1.171 89 Y HN 0.562 nan 8.280 nan 0.000 0.540 90 G N 0.493 109.396 108.800 0.171 0.000 3.003 90 G HA2 0.371 4.331 3.960 -0.000 0.000 0.293 90 G HA3 0.371 4.331 3.960 -0.000 0.000 0.293 90 G C -0.666 174.272 174.900 0.063 0.000 1.553 90 G CA -0.529 44.626 45.100 0.091 0.000 1.078 90 G HN 0.118 nan 8.290 nan 0.000 0.550 91 S N 0.560 116.286 115.700 0.042 0.000 2.631 91 S HA -0.056 4.414 4.470 -0.000 0.000 0.311 91 S C 0.563 175.175 174.600 0.020 0.000 1.254 91 S CA -0.077 58.139 58.200 0.027 0.000 1.039 91 S CB 1.368 64.573 63.200 0.008 0.000 0.753 91 S HN 1.393 nan 8.310 nan 0.000 0.494 92 V N 5.301 125.224 119.914 0.015 0.000 2.356 92 V HA 0.438 4.558 4.120 -0.000 0.000 0.258 92 V C 0.754 176.838 176.094 -0.017 0.000 1.065 92 V CA 0.213 62.516 62.300 0.005 0.000 0.935 92 V CB -0.173 31.659 31.823 0.016 0.000 1.061 92 V HN 1.232 nan 8.190 nan 0.000 0.484 93 T N 3.985 118.530 114.554 -0.015 0.000 2.874 93 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 93 T C 1.495 176.179 174.700 -0.027 0.000 0.994 93 T CA -0.021 62.065 62.100 -0.022 0.000 1.015 93 T CB 1.620 70.479 68.868 -0.014 0.000 1.028 93 T HN 0.931 nan 8.240 nan 0.000 0.523 94 A N 1.144 123.947 122.820 -0.028 0.000 1.927 94 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 94 A C 2.303 179.869 177.584 -0.029 0.000 1.185 94 A CA 1.882 53.900 52.037 -0.031 0.000 0.639 94 A CB -1.016 17.974 19.000 -0.016 0.000 0.820 94 A HN 0.932 nan 8.150 nan 0.000 0.451 95 K N -0.509 119.880 120.400 -0.017 0.000 2.218 95 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 95 K C 1.213 177.801 176.600 -0.021 0.000 1.046 95 K CA 1.545 57.823 56.287 -0.015 0.000 0.933 95 K CB -0.242 32.253 32.500 -0.007 0.000 0.728 95 K HN 0.626 nan 8.250 nan 0.000 0.454 96 D N 0.521 120.908 120.400 -0.023 0.000 2.201 96 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 96 D C 1.809 178.086 176.300 -0.038 0.000 0.961 96 D CA 0.735 54.721 54.000 -0.024 0.000 0.861 96 D CB -0.062 40.729 40.800 -0.014 0.000 0.997 96 D HN 0.185 nan 8.370 nan 0.000 0.486 97 I N 1.143 121.687 120.570 -0.043 0.000 3.083 97 I HA -0.114 4.056 4.170 -0.000 0.000 0.273 97 I C 2.066 178.131 176.117 -0.087 0.000 1.297 97 I CA 0.323 61.586 61.300 -0.062 0.000 1.452 97 I CB -0.010 37.954 38.000 -0.061 0.000 1.078 97 I HN -0.060 nan 8.210 nan 0.000 0.484 98 A N 0.068 122.845 122.820 -0.072 0.000 1.993 98 A HA 0.010 4.330 4.320 -0.000 0.000 0.202 98 A C 2.198 179.744 177.584 -0.064 0.000 1.461 98 A CA 0.172 52.162 52.037 -0.078 0.000 0.824 98 A CB -0.294 18.675 19.000 -0.053 0.000 1.024 98 A HN 0.283 nan 8.150 nan 0.000 0.507 99 E N 0.709 120.883 120.200 -0.043 0.000 2.012 99 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 99 E C 1.912 178.486 176.600 -0.044 0.000 1.007 99 E CA 1.452 57.832 56.400 -0.033 0.000 0.816 99 E CB -0.297 29.390 29.700 -0.022 0.000 0.762 99 E HN 0.442 nan 8.360 nan 0.000 0.451 100 A N 0.503 123.294 122.820 -0.047 0.000 2.272 100 A HA -0.128 4.192 4.320 -0.000 0.000 0.213 100 A C 1.842 179.367 177.584 -0.098 0.000 1.183 100 A CA 1.169 53.173 52.037 -0.054 0.000 0.719 100 A CB -0.363 18.610 19.000 -0.044 0.000 0.771 100 A HN 0.407 nan 8.150 nan 0.000 0.484 101 L N -2.042 119.108 121.223 -0.121 0.000 2.435 101 L HA 0.236 4.576 4.340 -0.000 0.000 0.195 101 L C 2.280 179.061 176.870 -0.148 0.000 1.072 101 L CA 2.204 56.920 54.840 -0.206 0.000 0.833 101 L CB -0.982 40.955 42.059 -0.204 0.000 1.081 101 L HN 0.170 nan 8.230 nan 0.000 0.485 102 S N 0.064 115.716 115.700 -0.080 0.000 2.368 102 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 102 S C 1.806 176.402 174.600 -0.007 0.000 1.030 102 S CA 1.244 59.425 58.200 -0.031 0.000 0.999 102 S CB -0.239 62.949 63.200 -0.019 0.000 0.844 102 S HN 0.541 nan 8.310 nan 0.000 0.459 103 R N 0.386 120.877 120.500 -0.014 0.000 2.449 103 R HA 0.237 4.577 4.340 -0.000 0.000 0.262 103 R C 1.739 178.048 176.300 0.016 0.000 1.006 103 R CA 0.105 56.207 56.100 0.003 0.000 1.104 103 R CB 0.058 30.357 30.300 -0.002 0.000 1.206 103 R HN 0.527 nan 8.270 nan 0.000 0.538 104 Q N -1.138 118.674 119.800 0.020 0.000 2.384 104 Q HA 0.081 4.421 4.340 -0.000 0.000 0.264 104 Q C 0.847 177.022 176.000 0.292 0.000 0.825 104 Q CA 0.220 56.072 55.803 0.081 0.000 0.984 104 Q CB 0.767 29.486 28.738 -0.032 0.000 1.183 104 Q HN 0.511 nan 8.270 nan 0.000 0.537 105 H N -2.452 116.613 119.070 -0.008 0.000 2.573 105 H HA 0.324 4.880 4.556 -0.000 0.000 0.236 105 H C 0.527 175.853 175.328 -0.004 0.000 0.907 105 H CA 0.304 56.348 56.048 -0.007 0.000 1.058 105 H CB 1.948 31.705 29.762 -0.009 0.000 1.417 105 H HN 0.333 nan 8.280 nan 0.000 0.425 106 G N 1.312 110.187 108.800 0.125 0.000 2.183 106 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.168 106 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.168 106 G C -0.211 174.720 174.900 0.052 0.000 1.008 106 G CA 0.033 45.173 45.100 0.066 0.000 0.677 106 G HN 0.141 nan 8.290 nan 0.000 0.498 107 V N 1.823 121.769 119.914 0.054 0.000 2.509 107 V HA 0.591 4.710 4.120 -0.000 0.000 0.284 107 V C 0.831 176.930 176.094 0.009 0.000 1.047 107 V CA 0.029 62.350 62.300 0.034 0.000 0.952 107 V CB 1.551 33.395 31.823 0.035 0.000 0.988 107 V HN 0.276 nan 8.190 nan 0.000 0.469 108 T N 6.334 120.903 114.554 0.025 0.000 2.817 108 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 108 T C -0.442 174.280 174.700 0.037 0.000 0.964 108 T CA -0.020 62.097 62.100 0.030 0.000 1.085 108 T CB 0.427 69.324 68.868 0.048 0.000 0.921 108 T HN 0.452 nan 8.240 nan 0.000 0.502 109 I N 0.824 121.402 120.570 0.014 0.000 2.607 109 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 109 I C -0.594 175.568 176.117 0.076 0.000 1.129 109 I CA -1.145 60.147 61.300 -0.013 0.000 1.042 109 I CB 1.466 39.339 38.000 -0.213 0.000 1.242 109 I HN 0.369 nan 8.210 nan 0.000 0.421 110 D N 7.942 128.495 120.400 0.255 0.000 2.358 110 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 110 D C -1.698 174.680 176.300 0.131 0.000 1.223 110 D CA -0.850 53.264 54.000 0.191 0.000 0.886 110 D CB 1.278 42.206 40.800 0.214 0.000 1.120 110 D HN 0.415 nan 8.370 nan 0.000 0.482 111 P HA -0.048 nan 4.420 nan 0.000 0.288 111 P C 0.169 177.494 177.300 0.042 0.000 1.448 111 P CA 0.625 63.745 63.100 0.034 0.000 0.764 111 P CB 0.309 32.019 31.700 0.017 0.000 1.472 112 K N -1.375 119.069 120.400 0.073 0.000 2.929 112 K HA 0.170 4.490 4.320 -0.000 0.000 0.188 112 K C 1.867 178.521 176.600 0.089 0.000 1.654 112 K CA -0.496 55.826 56.287 0.059 0.000 1.349 112 K CB 0.053 32.576 32.500 0.037 0.000 1.879 112 K HN -0.178 nan 8.250 nan 0.000 0.626 113 R N 1.774 122.359 120.500 0.142 0.000 2.148 113 R HA 0.070 4.410 4.340 -0.000 0.000 0.227 113 R C 2.043 178.531 176.300 0.314 0.000 1.103 113 R CA 0.831 57.009 56.100 0.130 0.000 0.983 113 R CB -0.525 29.771 30.300 -0.007 0.000 0.874 113 R HN 0.234 nan 8.270 nan 0.000 0.451 114 L N 0.594 122.077 121.223 0.433 0.000 2.283 114 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 114 L C 0.955 177.952 176.870 0.210 0.000 1.104 114 L CA 1.197 56.228 54.840 0.318 0.000 0.772 114 L CB -0.873 41.217 42.059 0.050 0.000 0.899 114 L HN 0.189 nan 8.230 nan 0.000 0.439 115 A N 0.111 123.013 122.820 0.137 0.000 2.839 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.290 115 A C -0.469 177.137 177.584 0.037 0.000 1.436 115 A CA 0.257 52.339 52.037 0.075 0.000 0.731 115 A CB -1.923 17.128 19.000 0.085 0.000 1.068 115 A HN 0.254 nan 8.150 nan 0.000 0.457 116 L N 0.185 121.419 121.223 0.019 0.000 2.346 116 L HA 0.768 5.108 4.340 -0.000 0.000 0.276 116 L C 1.050 177.909 176.870 -0.019 0.000 1.006 116 L CA 0.434 55.265 54.840 -0.015 0.000 0.817 116 L CB 1.481 43.524 42.059 -0.026 0.000 1.272 116 L HN 0.573 nan 8.230 nan 0.000 0.421 117 E N 2.398 122.578 120.200 -0.033 0.000 2.389 117 E HA 0.220 4.569 4.350 -0.000 0.000 0.199 117 E C -0.379 176.200 176.600 -0.035 0.000 0.978 117 E CA 0.090 56.474 56.400 -0.028 0.000 0.912 117 E CB 0.571 30.256 29.700 -0.025 0.000 0.907 117 E HN 0.454 nan 8.360 nan 0.000 0.494 118 K N 0.592 120.960 120.400 -0.053 0.000 2.578 118 K HA 0.180 4.499 4.320 -0.000 0.000 0.269 118 K C -2.661 173.895 176.600 -0.075 0.000 0.941 118 K CA -1.707 54.548 56.287 -0.053 0.000 0.847 118 K CB 2.221 34.692 32.500 -0.049 0.000 1.397 118 K HN -0.206 nan 8.250 nan 0.000 0.422 119 P HA -0.010 nan 4.420 nan 0.000 0.285 119 P C 0.496 177.756 177.300 -0.067 0.000 1.521 119 P CA 0.559 63.625 63.100 -0.056 0.000 0.792 119 P CB -0.396 31.287 31.700 -0.029 0.000 1.613 120 I N -1.407 119.097 120.570 -0.109 0.000 4.901 120 I HA -0.457 3.713 4.170 -0.000 0.000 0.038 120 I C 0.727 176.834 176.117 -0.018 0.000 0.635 120 I CA 2.030 63.261 61.300 -0.115 0.000 0.242 120 I CB -1.733 36.169 38.000 -0.164 0.000 0.338 120 I HN 0.226 nan 8.210 nan 0.000 0.150 121 K N 1.186 121.600 120.400 0.024 0.000 3.414 121 K HA -0.128 4.192 4.320 -0.000 0.000 0.277 121 K C -0.666 175.972 176.600 0.063 0.000 1.160 121 K CA 1.090 57.401 56.287 0.040 0.000 0.832 121 K CB -0.423 32.085 32.500 0.012 0.000 1.326 121 K HN 0.524 nan 8.250 nan 0.000 0.466 122 E N 2.241 122.511 120.200 0.116 0.000 3.575 122 E HA 0.075 4.425 4.350 -0.000 0.000 0.390 122 E C -0.619 176.077 176.600 0.161 0.000 1.009 122 E CA -0.366 56.105 56.400 0.119 0.000 0.750 122 E CB 0.395 30.165 29.700 0.117 0.000 1.339 122 E HN 0.359 nan 8.360 nan 0.000 0.475 123 L N 2.089 123.367 121.223 0.091 0.000 2.517 123 L HA 0.391 4.731 4.340 -0.000 0.000 0.294 123 L C 1.293 178.116 176.870 -0.077 0.000 1.264 123 L CA 1.671 56.538 54.840 0.045 0.000 0.839 123 L CB 0.184 42.261 42.059 0.029 0.000 1.098 123 L HN 0.818 nan 8.230 nan 0.000 0.525 124 G N 1.138 109.843 108.800 -0.159 0.000 2.351 124 G HA2 0.129 4.088 3.960 -0.000 0.000 0.279 124 G HA3 0.129 4.088 3.960 -0.000 0.000 0.279 124 G C -1.674 173.032 174.900 -0.325 0.000 1.297 124 G CA -0.706 44.199 45.100 -0.325 0.000 0.886 124 G HN 0.381 nan 8.290 nan 0.000 0.493 125 E N 0.835 120.813 120.200 -0.369 0.000 2.267 125 E HA 0.366 4.716 4.350 -0.000 0.000 0.241 125 E C -1.215 175.263 176.600 -0.202 0.000 0.950 125 E CA -0.238 56.041 56.400 -0.202 0.000 0.776 125 E CB 0.869 30.500 29.700 -0.115 0.000 1.207 125 E HN 0.439 nan 8.360 nan 0.000 0.436 126 Y N 0.518 120.817 120.300 -0.001 0.000 2.308 126 Y HA 0.345 4.895 4.550 -0.000 0.000 0.329 126 Y C 0.517 176.415 175.900 -0.004 0.000 1.111 126 Y CA -0.865 57.234 58.100 -0.002 0.000 1.179 126 Y CB 1.408 39.866 38.460 -0.004 0.000 1.201 126 Y HN 0.059 nan 8.280 nan 0.000 0.483 127 V N 5.414 125.440 119.914 0.186 0.000 2.577 127 V HA 0.379 4.498 4.120 -0.000 0.000 0.303 127 V C -0.526 175.615 176.094 0.078 0.000 1.042 127 V CA -0.663 61.695 62.300 0.096 0.000 0.872 127 V CB 1.213 33.075 31.823 0.065 0.000 0.998 127 V HN 0.637 nan 8.190 nan 0.000 0.423 128 L N 2.558 123.810 121.223 0.049 0.000 2.867 128 L HA 0.848 5.188 4.340 -0.000 0.000 0.235 128 L C 0.226 177.121 176.870 0.042 0.000 2.007 128 L CA -0.247 54.614 54.840 0.036 0.000 2.313 128 L CB 1.469 43.536 42.059 0.013 0.000 2.475 128 L HN 0.687 nan 8.230 nan 0.000 0.585 129 T N -1.135 113.452 114.554 0.054 0.000 3.435 129 T HA 0.316 4.666 4.350 -0.000 0.000 0.344 129 T C -1.469 173.325 174.700 0.157 0.000 1.211 129 T CA -0.363 61.789 62.100 0.087 0.000 1.104 129 T CB 0.713 69.622 68.868 0.068 0.000 1.196 129 T HN 0.146 nan 8.240 nan 0.000 0.471 130 Y N 2.874 123.180 120.300 0.010 0.000 2.230 130 Y HA 0.712 5.262 4.550 -0.000 0.000 0.354 130 Y C 0.456 176.370 175.900 0.023 0.000 1.343 130 Y CA -1.008 57.100 58.100 0.013 0.000 1.693 130 Y CB 0.651 39.119 38.460 0.013 0.000 1.553 130 Y HN 0.609 nan 8.280 nan 0.000 0.599 131 K N 0.652 120.964 120.400 -0.146 0.000 2.509 131 K HA 0.459 4.779 4.320 -0.000 0.000 0.266 131 K C -2.689 173.717 176.600 -0.323 0.000 0.987 131 K CA -1.746 54.443 56.287 -0.164 0.000 0.868 131 K CB 2.193 34.651 32.500 -0.071 0.000 1.421 131 K HN 0.321 nan 8.250 nan 0.000 0.444 132 P HA 0.188 nan 4.420 nan 0.000 0.344 132 P C -0.531 176.929 177.300 0.267 0.000 1.321 132 P CA -0.080 63.050 63.100 0.050 0.000 0.773 132 P CB -0.015 31.642 31.700 -0.071 0.000 1.723 133 H N -2.289 116.750 119.070 -0.051 0.000 1.453 133 H HA -0.207 4.348 4.556 -0.000 0.000 0.090 133 H C -1.598 173.717 175.328 -0.022 0.000 2.312 133 H CA -0.592 55.437 56.048 -0.031 0.000 1.901 133 H CB -2.863 26.882 29.762 -0.028 0.000 2.257 133 H HN 0.160 nan 8.280 nan 0.000 0.961 134 P HA -0.040 nan 4.420 nan 0.000 0.259 134 P C -0.706 176.543 177.300 -0.085 0.000 1.163 134 P CA 1.093 64.119 63.100 -0.123 0.000 0.760 134 P CB 0.395 31.976 31.700 -0.198 0.000 0.762 135 E N 1.440 121.629 120.200 -0.018 0.000 2.283 135 E HA 0.452 4.802 4.350 -0.000 0.000 0.271 135 E C -0.567 176.053 176.600 0.034 0.000 1.031 135 E CA -0.778 55.635 56.400 0.022 0.000 0.868 135 E CB 0.976 30.701 29.700 0.041 0.000 1.094 135 E HN 0.103 nan 8.360 nan 0.000 0.401 136 V N 2.757 122.719 119.914 0.080 0.000 2.327 136 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 136 V C -2.531 173.612 176.094 0.082 0.000 1.019 136 V CA -2.582 59.766 62.300 0.080 0.000 0.814 136 V CB 1.349 33.236 31.823 0.106 0.000 1.040 136 V HN 0.547 nan 8.190 nan 0.000 0.440 137 P HA 0.180 nan 4.420 nan 0.000 0.263 137 P C -0.108 177.209 177.300 0.029 0.000 1.276 137 P CA 0.358 63.484 63.100 0.044 0.000 0.986 137 P CB 0.104 31.827 31.700 0.037 0.000 1.105 138 I N 2.338 122.916 120.570 0.013 0.000 2.472 138 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 138 I C 0.903 177.021 176.117 0.003 0.000 1.016 138 I CA -0.623 60.671 61.300 -0.010 0.000 1.348 138 I CB 0.882 38.841 38.000 -0.069 0.000 1.417 138 I HN 0.304 nan 8.210 nan 0.000 0.521 139 Q N 4.649 124.456 119.800 0.011 0.000 2.297 139 Q HA 0.639 4.979 4.340 -0.000 0.000 0.268 139 Q C -1.758 174.258 176.000 0.027 0.000 1.045 139 Q CA -0.895 54.926 55.803 0.030 0.000 0.861 139 Q CB 2.369 31.126 28.738 0.033 0.000 1.344 139 Q HN 0.555 nan 8.270 nan 0.000 0.452 140 L N 2.224 123.481 121.223 0.056 0.000 2.409 140 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 140 L C -1.575 175.329 176.870 0.057 0.000 0.980 140 L CA -0.140 54.732 54.840 0.053 0.000 0.826 140 L CB 1.780 43.883 42.059 0.073 0.000 1.268 140 L HN 0.618 nan 8.230 nan 0.000 0.407 141 K N 5.554 125.973 120.400 0.031 0.000 2.459 141 K HA 0.372 4.692 4.320 -0.000 0.000 0.218 141 K C -0.819 175.792 176.600 0.017 0.000 1.067 141 K CA -0.605 55.691 56.287 0.015 0.000 1.045 141 K CB 0.791 33.297 32.500 0.009 0.000 1.623 141 K HN 0.525 nan 8.250 nan 0.000 0.509 142 V N 0.520 120.452 119.914 0.030 0.000 2.425 142 V HA 0.030 4.150 4.120 -0.000 0.000 0.276 142 V C 0.664 176.769 176.094 0.018 0.000 1.017 142 V CA -0.283 62.039 62.300 0.036 0.000 1.062 142 V CB 0.489 32.356 31.823 0.074 0.000 0.997 142 V HN 0.457 nan 8.190 nan 0.000 0.476 143 S N 3.757 119.467 115.700 0.016 0.000 2.747 143 S HA 0.804 5.274 4.470 -0.000 0.000 0.300 143 S C 0.093 174.702 174.600 0.016 0.000 1.121 143 S CA -0.548 57.658 58.200 0.011 0.000 0.995 143 S CB 1.892 65.096 63.200 0.006 0.000 1.113 143 S HN 0.560 nan 8.310 nan 0.000 0.547 144 V N 0.701 120.623 119.914 0.012 0.000 3.553 144 V HA 0.664 4.784 4.120 -0.000 0.000 0.287 144 V C 0.187 176.280 176.094 -0.003 0.000 1.111 144 V CA -0.244 62.063 62.300 0.011 0.000 0.950 144 V CB 0.433 32.266 31.823 0.016 0.000 1.243 144 V HN 1.007 nan 8.190 nan 0.000 0.443 145 V N -2.593 117.312 119.914 -0.015 0.000 3.681 145 V HA 0.215 4.335 4.120 -0.000 0.000 0.525 145 V C -0.079 175.998 176.094 -0.028 0.000 0.682 145 V CA 0.826 63.111 62.300 -0.024 0.000 2.083 145 V CB -1.693 30.121 31.823 -0.014 0.000 2.492 145 V HN 2.302 nan 8.190 nan 0.000 0.515 146 V N 0.000 119.897 119.914 -0.029 0.000 2.409 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 146 V CA 0.000 nan 62.300 nan 0.000 1.235 146 V CB 0.000 nan 31.823 nan 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556