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 2j01_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 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 0.000 176.305 176.300 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 3.164 123.565 120.400 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 33.966 32.500 -0.001 0.000 1.068 2 K HN 0.579 nan 8.250 nan 0.000 0.470 3 V N -0.208 119.696 119.914 -0.016 0.000 3.114 3 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 3 V C -0.284 175.794 176.094 -0.027 0.000 1.168 3 V CA -1.235 61.048 62.300 -0.027 0.000 1.015 3 V CB 1.990 33.786 31.823 -0.045 0.000 1.050 3 V HN 0.568 nan 8.190 nan 0.000 0.433 4 I N 2.998 123.550 120.570 -0.030 0.000 2.330 4 I HA 0.422 4.592 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 39.442 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 0.287 4.627 4.340 -0.000 0.000 0.264 5 L C 0.827 177.677 176.870 -0.033 0.000 1.199 5 L CA -0.210 54.608 54.840 -0.037 0.000 0.818 5 L CB 0.521 42.564 42.059 -0.027 0.000 1.102 5 L HN 0.643 nan 8.230 nan 0.000 0.473 6 L N -0.767 120.434 121.223 -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 -0.142 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 2.070 122.252 120.200 -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 0.142 63.247 63.100 0.007 0.000 0.772 8 P CB 0.682 32.386 31.700 0.006 0.000 0.871 9 L N 1.215 122.454 121.223 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 1.201 121.435 120.200 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 56.592 56.400 0.044 0.000 0.836 10 E CB 0.729 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 2.728 121.449 118.700 0.034 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 54.858 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 -5.395 115.850 121.223 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 1.072 43.152 42.059 0.036 0.000 1.121 12 L HN -0.001 nan 8.230 nan 0.000 0.470 13 G N -0.107 108.704 108.800 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 2.387 122.789 120.400 0.004 0.000 2.661 14 D HA 0.063 4.703 4.640 -0.000 0.000 0.244 14 D C 1.437 177.735 176.300 -0.004 0.000 1.196 14 D CA 0.362 54.362 54.000 0.000 0.000 0.881 14 D CB 1.249 42.050 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 0.136 31.951 31.823 -0.013 0.000 1.118 15 V HN 0.868 nan 8.190 nan 0.000 0.486 16 G N 0.227 109.019 108.800 -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 0.172 119.966 119.800 -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 -0.595 55.204 55.803 -0.006 0.000 0.939 17 Q CB 1.127 29.864 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 0.988 32.808 31.823 -0.005 0.000 1.000 18 V HN 0.551 nan 8.190 nan 0.000 0.477 19 V N 5.176 125.088 119.914 -0.004 0.000 2.876 19 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 19 V C -1.232 174.865 176.094 0.004 0.000 1.085 19 V CA -0.848 61.453 62.300 0.003 0.000 0.945 19 V CB 2.631 34.458 31.823 0.006 0.000 1.017 19 V HN 0.988 nan 8.190 nan 0.000 0.428 20 D N 5.429 125.838 120.400 0.014 0.000 2.313 20 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 20 D C 0.041 176.363 176.300 0.036 0.000 1.142 20 D CA -0.153 53.859 54.000 0.019 0.000 0.847 20 D CB 1.479 42.290 40.800 0.019 0.000 1.082 20 D HN 0.606 nan 8.370 nan 0.000 0.480 21 V N -0.741 119.197 119.914 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 1.228 33.090 31.823 0.066 0.000 1.136 21 V HN 0.274 nan 8.190 nan 0.000 0.455 22 K N 2.110 122.602 120.400 0.153 0.000 2.368 22 K HA 0.395 4.715 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 -1.641 54.718 56.287 0.120 0.000 0.973 22 K CB 1.011 33.584 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 1.861 64.996 63.100 0.060 0.000 0.909 23 P CB 0.105 31.830 31.700 0.042 0.000 0.793 24 G N -1.746 107.107 108.800 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 3.130 179.088 175.900 0.097 0.000 1.163 25 Y CA 1.207 59.344 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 0.729 123.609 122.820 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 1.959 53.980 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 -0.688 119.845 120.500 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 1.657 57.788 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 -1.401 117.374 118.700 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 0.377 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 0.095 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 0.371 121.536 121.223 -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 1.940 56.626 54.840 -0.257 0.000 0.767 30 L CB -0.976 40.894 42.059 -0.315 0.000 0.890 30 L HN 0.358 nan 8.230 nan 0.000 0.434 31 L N 0.085 121.238 121.223 -0.116 0.000 2.027 31 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 31 L C -0.267 176.556 176.870 -0.079 0.000 1.074 31 L CA 1.939 56.730 54.840 -0.082 0.000 0.745 31 L CB -1.447 40.584 42.059 -0.045 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 0.998 178.239 177.300 -0.098 0.000 1.149 32 P CA 1.426 64.492 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 -1.347 119.044 120.500 -0.181 0.000 2.334 33 R HA 0.253 4.593 4.340 -0.000 0.000 0.220 33 R C 0.865 177.066 176.300 -0.166 0.000 0.917 33 R CA 0.529 56.503 56.100 -0.210 0.000 1.073 33 R CB -0.477 29.589 30.300 -0.390 0.000 1.056 33 R HN 0.105 nan 8.270 nan 0.000 0.506 34 G N 1.755 110.475 108.800 -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 0.056 45.095 45.100 -0.101 0.000 0.942 34 G HN 0.337 nan 8.290 nan 0.000 0.506 35 L N -1.308 119.829 121.223 -0.144 0.000 2.640 35 L HA 0.601 4.941 4.340 -0.000 0.000 0.230 35 L C 1.218 178.026 176.870 -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 0.714 5.034 4.320 -0.000 0.000 0.292 36 A C -1.444 176.098 177.584 -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 -0.134 119.747 119.914 -0.055 0.000 3.130 37 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 37 V C -1.029 175.044 176.094 -0.036 0.000 1.158 37 V CA -0.747 61.528 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 2.244 123.451 121.223 -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 -0.193 41.857 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 0.846 178.426 177.584 -0.008 0.000 1.976 39 A CA -0.022 52.008 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 -0.373 61.723 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 1.567 121.764 120.200 -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 1.832 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 0.701 116.398 115.700 -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 1.897 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 1.323 120.018 118.700 -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 1.114 54.157 53.050 -0.010 0.000 0.852 43 N CB -0.804 37.675 38.487 -0.013 0.000 0.998 43 N HN 0.419 nan 8.380 nan 0.000 0.424 44 L N 1.966 123.183 121.223 -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 1.793 56.629 54.840 -0.008 0.000 0.755 44 L CB -0.228 41.827 42.059 -0.006 0.000 0.889 44 L HN 0.262 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 57.510 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 1.731 124.547 122.820 -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 18.407 19.000 -0.008 0.000 0.806 46 A HN 0.437 nan 8.150 nan 0.000 0.451 47 L N -0.501 120.717 121.223 -0.008 0.000 2.007 47 L HA -0.096 4.244 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 2.548 57.383 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 0.461 120.658 120.200 -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 58.006 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 -0.232 4.088 4.320 -0.000 0.000 0.217 49 A C 2.231 179.812 177.584 -0.005 0.000 1.206 49 A CA 2.237 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 -0.677 119.819 120.500 -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 -0.416 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 1.048 121.615 120.570 -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 1.342 62.639 61.300 -0.004 0.000 1.376 51 I CB -1.161 36.837 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 -0.084 4.256 4.340 -0.000 0.000 0.230 52 R C 2.350 178.650 176.300 -0.000 0.000 1.140 52 R CA 1.656 57.756 56.100 -0.001 0.000 0.928 52 R CB -1.300 28.999 30.300 -0.000 0.000 0.834 52 R HN 0.208 nan 8.270 nan 0.000 0.429 53 A N 0.864 123.683 122.820 -0.001 0.000 1.969 53 A HA -0.303 4.017 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 2.203 54.239 52.037 -0.002 0.000 0.667 53 A CB -0.724 18.274 19.000 -0.003 0.000 0.826 53 A HN 0.636 nan 8.150 nan 0.000 0.472 54 Q N -1.541 118.257 119.800 -0.003 0.000 2.391 54 Q HA 0.236 4.576 4.340 -0.000 0.000 0.211 54 Q C 1.988 177.987 176.000 -0.002 0.000 0.908 54 Q CA 0.915 56.716 55.803 -0.004 0.000 0.920 54 Q CB -0.093 28.642 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 -0.154 4.166 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 1.583 53.621 52.037 0.002 0.000 0.679 55 A CB -0.149 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 1.941 178.546 176.600 0.009 0.000 1.199 56 K CA 0.091 56.382 56.287 0.008 0.000 0.924 56 K CB -0.234 32.270 32.500 0.006 0.000 1.137 56 K HN 0.151 nan 8.250 nan 0.000 0.510 57 R N 1.093 121.596 120.500 0.005 0.000 2.152 57 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 57 R C 1.933 178.237 176.300 0.005 0.000 1.117 57 R CA 1.002 57.105 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 -0.667 120.559 121.223 0.005 0.000 2.477 58 L HA 0.221 4.561 4.340 -0.000 0.000 0.220 58 L C 1.496 178.382 176.870 0.026 0.000 1.106 58 L CA 0.517 55.360 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 -0.927 121.909 122.820 0.027 0.000 2.302 59 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 59 A C 1.696 179.301 177.584 0.035 0.000 1.243 59 A CA 0.447 52.507 52.037 0.038 0.000 0.856 59 A CB -0.161 18.853 19.000 0.024 0.000 0.893 59 A HN 0.461 nan 8.150 nan 0.000 0.491 60 E N 0.728 120.948 120.200 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 0.947 57.363 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 0.419 120.951 120.500 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 -0.067 30.278 30.300 0.075 0.000 0.875 61 R HN -0.030 nan 8.270 nan 0.000 0.473 62 K N -0.180 120.273 120.400 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 0.867 57.175 56.287 0.034 0.000 0.988 62 K CB 0.421 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 1.436 179.022 177.584 0.004 0.000 1.156 63 A CA 0.794 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 -0.310 119.897 120.200 0.011 0.000 2.364 64 E HA 0.193 4.543 4.350 -0.000 0.000 0.196 64 E C 1.820 178.430 176.600 0.016 0.000 0.990 64 E CA 0.865 57.276 56.400 0.018 0.000 0.886 64 E CB -0.397 29.319 29.700 0.027 0.000 0.866 64 E HN 0.507 nan 8.360 nan 0.000 0.493 65 A N 1.104 123.921 122.820 -0.006 0.000 2.167 65 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 65 A C 1.751 179.315 177.584 -0.034 0.000 1.151 65 A CA 0.779 52.799 52.037 -0.028 0.000 0.735 65 A CB 0.068 19.000 19.000 -0.113 0.000 0.802 65 A HN -0.056 nan 8.150 nan 0.000 0.467 66 E N -0.250 119.933 120.200 -0.029 0.000 2.290 66 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 66 E C 1.129 177.728 176.600 -0.001 0.000 0.948 66 E CA 0.293 56.680 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 0.705 121.209 120.500 0.006 0.000 2.555 67 R HA 0.170 4.510 4.340 -0.000 0.000 0.272 67 R C 1.386 177.701 176.300 0.024 0.000 1.089 67 R CA 0.024 56.132 56.100 0.013 0.000 1.126 67 R CB 0.231 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 -1.150 120.091 121.223 0.030 0.000 2.678 68 L HA 0.184 4.524 4.340 -0.000 0.000 0.187 68 L C 1.853 178.753 176.870 0.049 0.000 1.073 68 L CA 0.518 55.388 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 0.161 120.587 120.400 0.043 0.000 2.189 69 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 69 K C 1.213 177.830 176.600 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 1.016 57.426 56.400 0.017 0.000 0.880 70 E CB -0.096 29.611 29.700 0.012 0.000 0.828 70 E HN 0.715 nan 8.360 nan 0.000 0.540 71 I N -4.365 116.221 120.570 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 38.001 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 2.360 179.244 176.870 0.024 0.000 1.145 72 L CA 1.588 56.443 54.840 0.024 0.000 0.834 72 L CB -1.389 40.674 42.059 0.006 0.000 0.944 72 L HN 0.496 nan 8.230 nan 0.000 0.451 73 E N 0.635 120.851 120.200 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 1.260 57.675 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 -0.626 118.088 118.700 0.023 0.000 2.432 74 N HA 0.100 4.840 4.740 -0.000 0.000 0.174 74 N C -0.476 175.050 175.510 0.028 0.000 1.037 74 N CA -0.055 53.008 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 0.115 nan 8.380 nan 0.000 0.442 75 L N 1.678 122.924 121.223 0.038 0.000 2.349 75 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 75 L C -0.059 176.845 176.870 0.056 0.000 1.115 75 L CA -0.134 54.743 54.840 0.062 0.000 0.820 75 L CB 0.550 42.668 42.059 0.099 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 1.111 175.842 174.700 0.051 0.000 1.009 76 T CA -0.803 61.322 62.100 0.042 0.000 0.989 76 T CB 1.100 69.988 68.868 0.033 0.000 1.004 76 T HN 0.556 nan 8.240 nan 0.000 0.455 77 L N 1.342 122.565 121.223 -0.000 0.000 2.034 77 L HA 0.169 4.509 4.340 -0.000 0.000 0.203 77 L C 0.508 177.379 176.870 0.002 0.000 1.074 77 L CA 0.450 55.265 54.840 -0.042 0.000 0.748 77 L CB -0.565 41.432 42.059 -0.102 0.000 0.905 77 L HN 1.014 nan 8.230 nan 0.000 0.439 78 T N 1.456 116.014 114.554 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 -0.211 61.898 62.100 0.016 0.000 3.090 78 T CB -0.844 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 4.582 125.160 120.570 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 1.259 39.270 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 -0.070 4.050 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 0.268 62.587 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 4.155 124.654 120.500 -0.002 0.000 2.291 82 R HA 0.503 4.843 4.340 -0.000 0.000 0.333 82 R C -0.001 176.284 176.300 -0.024 0.000 1.082 82 R CA 0.417 56.475 56.100 -0.071 0.000 0.948 82 R CB 0.106 30.317 30.300 -0.149 0.000 1.009 82 R HN 0.893 nan 8.270 nan 0.000 0.460 83 A N 2.378 125.233 122.820 0.058 0.000 2.535 83 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 83 A C -0.871 176.935 177.584 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 -0.078 174.884 174.900 0.104 0.000 1.574 84 G CA 0.542 45.778 45.100 0.227 0.000 1.088 84 G HN 0.793 nan 8.290 nan 0.000 0.557 85 E N 0.476 120.718 120.200 0.070 0.000 3.397 85 E HA -0.278 4.072 4.350 -0.000 0.000 0.365 85 E C 1.690 178.306 176.600 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 28.325 29.700 0.024 0.000 1.589 85 E HN 0.508 nan 8.360 nan 0.000 0.428 86 T N 1.189 115.751 114.554 0.014 0.000 3.207 86 T HA 0.053 4.403 4.350 -0.000 0.000 0.229 86 T C 0.758 175.463 174.700 0.007 0.000 0.999 86 T CA 0.852 62.956 62.100 0.007 0.000 1.386 86 T CB -0.100 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 2.431 122.814 120.400 -0.028 0.000 2.447 87 K HA 0.107 4.427 4.320 -0.000 0.000 0.281 87 K C -0.063 176.484 176.600 -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 32.089 32.500 -0.124 0.000 0.918 87 K HN 0.131 nan 8.250 nan 0.000 0.476 88 I N 4.506 125.065 120.570 -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 -0.014 61.342 61.300 0.094 0.000 1.133 88 I CB -0.068 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 0.705 121.012 120.300 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 0.495 109.397 108.800 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 0.560 116.285 115.700 0.042 0.000 2.631 91 S HA -0.055 4.415 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 1.369 64.574 63.200 0.008 0.000 0.753 91 S HN 1.393 nan 8.310 nan 0.000 0.494 92 V N 5.300 125.223 119.914 0.015 0.000 2.356 92 V HA 0.439 4.559 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 31.660 31.823 0.016 0.000 1.061 92 V HN 1.232 nan 8.190 nan 0.000 0.484 93 T N 3.986 118.531 114.554 -0.015 0.000 2.874 93 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 93 T C 1.495 176.178 174.700 -0.027 0.000 0.994 93 T CA -0.022 62.065 62.100 -0.022 0.000 1.015 93 T CB 1.619 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 1.140 123.943 122.820 -0.028 0.000 1.927 94 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 94 A C 2.302 179.869 177.584 -0.029 0.000 1.185 94 A CA 1.879 53.897 52.037 -0.031 0.000 0.639 94 A CB -1.016 17.975 19.000 -0.016 0.000 0.820 94 A HN 0.932 nan 8.150 nan 0.000 0.451 95 K N -0.508 119.882 120.400 -0.017 0.000 2.218 95 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 95 K C 1.212 177.799 176.600 -0.021 0.000 1.046 95 K CA 1.544 57.822 56.287 -0.015 0.000 0.933 95 K CB -0.242 32.254 32.500 -0.007 0.000 0.728 95 K HN 0.626 nan 8.250 nan 0.000 0.454 96 D N 0.522 120.909 120.400 -0.023 0.000 2.201 96 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 96 D C 1.808 178.086 176.300 -0.038 0.000 0.961 96 D CA 0.735 54.721 54.000 -0.024 0.000 0.861 96 D CB -0.063 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 1.144 121.688 120.570 -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 0.324 61.587 61.300 -0.062 0.000 1.452 97 I CB -0.010 37.953 38.000 -0.061 0.000 1.078 97 I HN -0.060 nan 8.210 nan 0.000 0.484 98 A N 0.067 122.844 122.820 -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 0.171 52.162 52.037 -0.078 0.000 0.824 98 A CB -0.293 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 0.710 120.884 120.200 -0.043 0.000 2.012 99 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 99 E C 1.911 178.485 176.600 -0.044 0.000 1.007 99 E CA 1.452 57.833 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 0.502 123.294 122.820 -0.047 0.000 2.272 100 A HA -0.128 4.192 4.320 -0.000 0.000 0.213 100 A C 1.841 179.366 177.584 -0.098 0.000 1.183 100 A CA 1.169 53.173 52.037 -0.054 0.000 0.719 100 A CB -0.364 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 1.245 59.426 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 1.739 178.049 176.300 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 -1.136 118.676 119.800 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 0.221 56.072 55.803 0.081 0.000 0.984 104 Q CB 0.766 29.485 28.738 -0.032 0.000 1.183 104 Q HN 0.511 nan 8.270 nan 0.000 0.537 105 H N -2.453 116.612 119.070 -0.008 0.000 2.573 105 H HA 0.324 4.880 4.556 -0.000 0.000 0.236 105 H C 0.528 175.853 175.328 -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 31.704 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 -0.210 174.721 174.900 0.052 0.000 1.008 106 G CA 0.034 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 1.826 121.772 119.914 0.054 0.000 2.509 107 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 107 V C 0.831 176.931 176.094 0.009 0.000 1.047 107 V CA 0.031 62.351 62.300 0.034 0.000 0.952 107 V CB 1.550 33.394 31.823 0.035 0.000 0.988 107 V HN 0.276 nan 8.190 nan 0.000 0.469 108 T N 6.337 120.906 114.554 0.025 0.000 2.817 108 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 108 T C -0.442 174.281 174.700 0.037 0.000 0.964 108 T CA -0.020 62.098 62.100 0.030 0.000 1.085 108 T CB 0.426 69.323 68.868 0.049 0.000 0.921 108 T HN 0.452 nan 8.240 nan 0.000 0.502 109 I N 0.824 121.403 120.570 0.014 0.000 2.607 109 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 109 I C -0.595 175.568 176.117 0.076 0.000 1.129 109 I CA -1.144 60.148 61.300 -0.013 0.000 1.042 109 I CB 1.467 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 0.254 0.000 2.358 110 D HA 0.136 4.776 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 -0.851 53.264 54.000 0.191 0.000 0.886 110 D CB 1.279 42.208 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 -1.373 119.070 120.400 0.073 0.000 2.929 112 K HA 0.170 4.490 4.320 -0.000 0.000 0.188 112 K C 1.868 178.521 176.600 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 0.830 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 0.593 122.076 121.223 0.433 0.000 2.283 114 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 114 L C 0.955 177.951 176.870 0.210 0.000 1.104 114 L CA 1.198 56.229 54.840 0.318 0.000 0.772 114 L CB -0.872 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 0.110 123.012 122.820 0.137 0.000 2.839 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.290 115 A C -0.470 177.137 177.584 0.037 0.000 1.436 115 A CA 0.256 52.338 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 0.186 121.421 121.223 0.019 0.000 2.346 116 L HA 0.768 5.108 4.340 -0.000 0.000 0.276 116 L C 1.050 177.908 176.870 -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 0.574 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 4.570 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 56.473 56.400 -0.028 0.000 0.912 117 E CB 0.572 30.257 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 4.500 4.320 -0.000 0.000 0.269 118 K C -2.661 173.894 176.600 -0.075 0.000 0.941 118 K CA -1.707 54.548 56.287 -0.053 0.000 0.847 118 K CB 2.222 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 0.495 177.755 177.300 -0.067 0.000 1.521 119 P CA 0.558 63.624 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 -1.407 119.098 120.570 -0.109 0.000 4.901 120 I HA -0.457 3.713 4.170 -0.000 0.000 0.038 120 I C 0.726 176.833 176.117 -0.018 0.000 0.635 120 I CA 2.029 63.260 61.300 -0.115 0.000 0.242 120 I CB -1.732 36.170 38.000 -0.164 0.000 0.338 120 I HN 0.226 nan 8.210 nan 0.000 0.150 121 K N 1.185 121.600 120.400 0.024 0.000 3.414 121 K HA -0.128 4.192 4.320 -0.000 0.000 0.277 121 K C -0.667 175.971 176.600 0.063 0.000 1.160 121 K CA 1.089 57.400 56.287 0.040 0.000 0.832 121 K CB -0.422 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 2.087 123.365 121.223 0.091 0.000 2.517 123 L HA 0.392 4.732 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 1.670 56.537 54.840 0.045 0.000 0.839 123 L CB 0.185 42.262 42.059 0.030 0.000 1.098 123 L HN 0.818 nan 8.230 nan 0.000 0.525 124 G N 1.135 109.839 108.800 -0.159 0.000 2.351 124 G HA2 0.128 4.088 3.960 -0.000 0.000 0.279 124 G HA3 0.128 4.088 3.960 -0.000 0.000 0.279 124 G C -1.674 173.031 174.900 -0.325 0.000 1.297 124 G CA -0.707 44.198 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 -1.215 175.264 176.600 -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 0.346 4.896 4.550 -0.000 0.000 0.329 126 Y C 0.517 176.414 175.900 -0.004 0.000 1.111 126 Y CA -0.865 57.233 58.100 -0.002 0.000 1.179 126 Y CB 1.410 39.867 38.460 -0.004 0.000 1.201 126 Y HN 0.059 nan 8.280 nan 0.000 0.483 127 V N 5.412 125.438 119.914 0.186 0.000 2.577 127 V HA 0.378 4.498 4.120 -0.000 0.000 0.303 127 V C -0.527 175.614 176.094 0.078 0.000 1.042 127 V CA -0.663 61.695 62.300 0.096 0.000 0.872 127 V CB 1.212 33.074 31.823 0.065 0.000 0.998 127 V HN 0.637 nan 8.190 nan 0.000 0.423 128 L N 2.557 123.809 121.223 0.049 0.000 2.867 128 L HA 0.848 5.188 4.340 -0.000 0.000 0.235 128 L C 0.227 177.122 176.870 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 -1.469 173.326 174.700 0.157 0.000 1.211 129 T CA -0.364 61.789 62.100 0.087 0.000 1.104 129 T CB 0.711 69.620 68.868 0.068 0.000 1.196 129 T HN 0.146 nan 8.240 nan 0.000 0.471 130 Y N 2.875 123.181 120.300 0.010 0.000 2.230 130 Y HA 0.712 5.262 4.550 -0.000 0.000 0.354 130 Y C 0.457 176.370 175.900 0.023 0.000 1.343 130 Y CA -1.007 57.101 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 0.650 120.963 120.400 -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 -1.747 54.442 56.287 -0.164 0.000 0.868 131 K CB 2.192 34.649 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 -0.532 176.928 177.300 0.267 0.000 1.321 132 P CA -0.079 63.051 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 -2.294 116.745 119.070 -0.051 0.000 1.453 133 H HA -0.208 4.348 4.556 -0.000 0.000 0.090 133 H C -1.599 173.716 175.328 -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 1.094 64.120 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 1.441 121.630 120.200 -0.018 0.000 2.283 135 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 135 E C -0.566 176.054 176.600 0.034 0.000 1.031 135 E CA -0.777 55.636 56.400 0.022 0.000 0.868 135 E CB 0.974 30.698 29.700 0.041 0.000 1.094 135 E HN 0.103 nan 8.360 nan 0.000 0.401 136 V N 2.759 122.721 119.914 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 -2.583 59.765 62.300 0.080 0.000 0.814 136 V CB 1.351 33.238 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 0.357 63.484 63.100 0.044 0.000 0.986 137 P CB 0.104 31.826 31.700 0.037 0.000 1.105 138 I N 2.337 122.915 120.570 0.013 0.000 2.472 138 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 138 I C 0.902 177.021 176.117 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 38.840 38.000 -0.069 0.000 1.417 138 I HN 0.304 nan 8.210 nan 0.000 0.521 139 Q N 4.648 124.454 119.800 0.011 0.000 2.297 139 Q HA 0.639 4.979 4.340 -0.000 0.000 0.268 139 Q C -1.759 174.257 176.000 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 31.127 28.738 0.033 0.000 1.344 139 Q HN 0.555 nan 8.270 nan 0.000 0.452 140 L N 2.225 123.482 121.223 0.056 0.000 2.409 140 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 140 L C -1.575 175.330 176.870 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 0.664 176.768 176.094 0.018 0.000 1.017 142 V CA -0.283 62.039 62.300 0.036 0.000 1.062 142 V CB 0.488 32.355 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 0.092 174.702 174.600 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 0.700 120.621 119.914 0.012 0.000 3.553 144 V HA 0.664 4.784 4.120 -0.000 0.000 0.287 144 V C 0.186 176.279 176.094 -0.003 0.000 1.111 144 V CA -0.244 62.063 62.300 0.011 0.000 0.950 144 V CB 0.434 32.267 31.823 0.016 0.000 1.243 144 V HN 1.007 nan 8.190 nan 0.000 0.443 145 V N -1.715 118.190 119.914 -0.015 0.000 3.681 145 V HA 0.221 4.341 4.120 -0.000 0.000 0.525 145 V C -0.151 175.926 176.094 -0.028 0.000 0.682 145 V CA 0.314 62.600 62.300 -0.024 0.000 2.083 145 V CB -1.617 30.198 31.823 -0.014 0.000 2.492 145 V HN 2.391 nan 8.190 nan 0.000 0.515 146 A N 0.000 122.803 122.820 -0.029 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