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 2f98_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE H 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.276 176.300 -0.041 0.000 0.893 1 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 1 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 2 S N 2.628 118.298 115.700 -0.049 0.000 2.429 2 S HA 0.204 4.673 4.470 -0.001 0.000 0.302 2 S C 0.624 175.166 174.600 -0.096 0.000 1.115 2 S CA -0.644 57.510 58.200 -0.077 0.000 1.095 2 S CB 1.479 64.634 63.200 -0.074 0.000 0.987 2 S HN 0.657 nan 8.310 nan 0.000 0.474 3 E N 3.791 123.919 120.200 -0.121 0.000 2.150 3 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 3 E C 1.706 178.189 176.600 -0.195 0.000 0.985 3 E CA 1.158 57.484 56.400 -0.124 0.000 0.814 3 E CB -0.062 29.573 29.700 -0.108 0.000 0.752 3 E HN 0.794 nan 8.360 nan 0.000 0.466 4 Q N 0.186 119.767 119.800 -0.364 0.000 2.050 4 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 4 Q C 2.392 178.276 176.000 -0.192 0.000 0.980 4 Q CA 1.041 56.432 55.803 -0.687 0.000 0.840 4 Q CB -0.108 28.062 28.738 -0.946 0.000 0.898 4 Q HN 0.281 nan 8.270 nan 0.000 0.424 5 I N 0.537 121.040 120.570 -0.112 0.000 2.315 5 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 5 I C 2.416 178.520 176.117 -0.022 0.000 1.117 5 I CA 0.814 62.101 61.300 -0.021 0.000 1.404 5 I CB -0.378 37.610 38.000 -0.020 0.000 1.071 5 I HN 0.160 nan 8.210 nan 0.000 0.419 6 A N 0.866 123.658 122.820 -0.047 0.000 1.908 6 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 6 A C 2.549 180.087 177.584 -0.076 0.000 1.181 6 A CA 2.097 54.101 52.037 -0.055 0.000 0.627 6 A CB -0.906 18.062 19.000 -0.053 0.000 0.818 6 A HN 0.439 nan 8.150 nan 0.000 0.445 7 A N -0.732 122.073 122.820 -0.025 0.000 1.902 7 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 7 A C 2.221 179.729 177.584 -0.127 0.000 1.181 7 A CA 1.793 53.812 52.037 -0.028 0.000 0.623 7 A CB -0.903 18.272 19.000 0.290 0.000 0.818 7 A HN 0.423 nan 8.150 nan 0.000 0.443 8 V N -0.134 119.801 119.914 0.035 0.000 2.427 8 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 8 V C 2.589 178.631 176.094 -0.086 0.000 1.051 8 V CA 2.146 64.436 62.300 -0.016 0.000 1.048 8 V CB -0.810 31.062 31.823 0.083 0.000 0.666 8 V HN 0.515 nan 8.190 nan 0.000 0.456 9 R N -0.341 120.111 120.500 -0.081 0.000 2.115 9 R HA -0.092 4.247 4.340 -0.001 0.000 0.230 9 R C 2.544 178.763 176.300 -0.134 0.000 1.111 9 R CA 1.211 57.264 56.100 -0.077 0.000 0.976 9 R CB -0.278 29.990 30.300 -0.053 0.000 0.870 9 R HN 0.485 nan 8.270 nan 0.000 0.445 10 R N 0.263 120.592 120.500 -0.285 0.000 2.081 10 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 10 R C 2.369 178.408 176.300 -0.434 0.000 1.131 10 R CA 1.614 57.444 56.100 -0.449 0.000 0.960 10 R CB -0.319 29.461 30.300 -0.867 0.000 0.856 10 R HN 0.242 nan 8.270 nan 0.000 0.436 11 M N 0.774 120.068 119.600 -0.509 0.000 2.080 11 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 11 M C 1.970 178.421 176.300 0.251 0.000 1.068 11 M CA 1.771 57.009 55.300 -0.103 0.000 1.109 11 M CB -0.005 32.480 32.600 -0.191 0.000 1.342 11 M HN 0.021 nan 8.290 nan 0.000 0.405 12 V N 0.636 120.650 119.914 0.167 0.000 2.343 12 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 12 V C 2.238 178.473 176.094 0.236 0.000 1.051 12 V CA 2.319 64.771 62.300 0.254 0.000 1.036 12 V CB -0.951 30.923 31.823 0.085 0.000 0.654 12 V HN 0.542 nan 8.190 nan 0.000 0.451 13 E N 0.610 120.877 120.200 0.112 0.000 2.118 13 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 13 E C 2.130 178.805 176.600 0.125 0.000 0.992 13 E CA 1.516 57.970 56.400 0.090 0.000 0.804 13 E CB -0.463 29.253 29.700 0.026 0.000 0.741 13 E HN 0.538 nan 8.360 nan 0.000 0.458 14 A N -0.404 122.508 122.820 0.154 0.000 1.908 14 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 14 A C 2.051 179.671 177.584 0.059 0.000 1.181 14 A CA 1.670 53.785 52.037 0.129 0.000 0.627 14 A CB -1.074 18.082 19.000 0.260 0.000 0.818 14 A HN 0.484 nan 8.150 nan 0.000 0.445 15 Y N 0.407 120.800 120.300 0.154 0.000 2.274 15 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 15 Y C 2.611 178.566 175.900 0.092 0.000 1.145 15 Y CA 1.356 59.524 58.100 0.113 0.000 1.203 15 Y CB -0.155 38.398 38.460 0.156 0.000 0.984 15 Y HN 0.345 nan 8.280 nan 0.000 0.533 16 N N -0.712 118.129 118.700 0.236 0.000 2.148 16 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 16 N C 2.049 177.615 175.510 0.094 0.000 1.031 16 N CA 2.142 55.277 53.050 0.142 0.000 0.848 16 N CB -0.759 37.790 38.487 0.104 0.000 1.005 16 N HN 0.412 nan 8.380 nan 0.000 0.427 17 T N -2.657 111.945 114.554 0.079 0.000 2.985 17 T HA 0.142 4.492 4.350 -0.001 0.000 0.266 17 T C 1.501 176.228 174.700 0.044 0.000 1.076 17 T CA 1.196 63.327 62.100 0.052 0.000 1.135 17 T CB -0.182 68.714 68.868 0.046 0.000 0.890 17 T HN 0.335 nan 8.240 nan 0.000 0.480 18 G N 1.422 110.250 108.800 0.046 0.000 2.148 18 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 18 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 18 G C -0.046 174.856 174.900 0.003 0.000 0.981 18 G CA 0.249 45.359 45.100 0.016 0.000 0.670 18 G HN 0.660 nan 8.290 nan 0.000 0.528 19 K N 0.820 121.233 120.400 0.022 0.000 2.253 19 K HA 0.498 4.817 4.320 -0.001 0.000 0.277 19 K C 0.967 177.595 176.600 0.046 0.000 1.053 19 K CA 0.336 56.639 56.287 0.027 0.000 0.892 19 K CB 0.905 33.426 32.500 0.035 0.000 1.102 19 K HN 0.294 nan 8.250 nan 0.000 0.469 20 T N -1.762 112.806 114.554 0.024 0.000 3.231 20 T HA 0.077 4.426 4.350 -0.001 0.000 0.292 20 T C 0.508 175.214 174.700 0.010 0.000 1.001 20 T CA -0.370 61.751 62.100 0.034 0.000 0.920 20 T CB 0.102 68.957 68.868 -0.022 0.000 1.140 20 T HN 0.258 nan 8.240 nan 0.000 0.525 21 D N 3.292 123.699 120.400 0.012 0.000 2.149 21 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 21 D C 1.580 177.872 176.300 -0.013 0.000 0.990 21 D CA 1.580 55.578 54.000 -0.002 0.000 0.839 21 D CB -0.084 40.719 40.800 0.004 0.000 0.948 21 D HN 0.722 nan 8.370 nan 0.000 0.460 22 D N -0.062 120.342 120.400 0.008 0.000 2.342 22 D HA -0.055 4.584 4.640 -0.001 0.000 0.221 22 D C 1.803 178.032 176.300 -0.118 0.000 1.101 22 D CA 0.049 54.046 54.000 -0.006 0.000 0.837 22 D CB -0.426 40.413 40.800 0.065 0.000 0.938 22 D HN 0.209 nan 8.370 nan 0.000 0.508 23 V N -1.480 118.305 119.914 -0.215 0.000 2.469 23 V HA -0.167 3.953 4.120 -0.001 0.000 0.251 23 V C 2.491 178.189 176.094 -0.660 0.000 1.064 23 V CA 1.481 63.420 62.300 -0.601 0.000 1.066 23 V CB -1.366 30.274 31.823 -0.304 0.000 0.667 23 V HN 0.232 nan 8.190 nan 0.000 0.461 24 A N 0.442 123.062 122.820 -0.334 0.000 2.076 24 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 24 A C 1.845 179.299 177.584 -0.216 0.000 1.160 24 A CA 1.842 53.729 52.037 -0.250 0.000 0.653 24 A CB -0.796 18.116 19.000 -0.147 0.000 0.801 24 A HN 0.579 nan 8.150 nan 0.000 0.455 25 D N -1.177 119.111 120.400 -0.186 0.000 2.149 25 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 25 D C 1.367 177.677 176.300 0.018 0.000 0.990 25 D CA 2.103 56.080 54.000 -0.038 0.000 0.839 25 D CB -0.241 40.617 40.800 0.096 0.000 0.948 25 D HN 0.885 nan 8.370 nan 0.000 0.460 26 Y N -2.230 118.017 120.300 -0.088 0.000 2.499 26 Y HA 0.364 4.913 4.550 -0.001 0.000 0.253 26 Y C 0.181 175.969 175.900 -0.188 0.000 1.105 26 Y CA -0.680 57.361 58.100 -0.098 0.000 1.240 26 Y CB 0.536 38.938 38.460 -0.097 0.000 1.289 26 Y HN -0.280 nan 8.280 nan 0.000 0.534 27 I N 3.281 123.584 120.570 -0.445 0.000 2.321 27 I HA 0.160 4.330 4.170 -0.001 0.000 0.291 27 I C 0.211 176.232 176.117 -0.160 0.000 0.998 27 I CA -0.750 60.318 61.300 -0.387 0.000 1.227 27 I CB 0.320 37.923 38.000 -0.662 0.000 1.368 27 I HN 0.317 nan 8.210 nan 0.000 0.466 28 H N 8.655 127.671 119.070 -0.090 0.000 2.897 28 H HA 0.051 4.607 4.556 -0.001 0.000 0.347 28 H C -1.611 173.721 175.328 0.008 0.000 1.068 28 H CA -0.652 55.395 56.048 -0.001 0.000 1.426 28 H CB 1.536 31.354 29.762 0.094 0.000 1.410 28 H HN 0.292 nan 8.280 nan 0.000 0.597 29 P HA -0.151 nan 4.420 nan 0.000 0.217 29 P C 0.248 177.646 177.300 0.163 0.000 1.148 29 P CA 1.671 64.759 63.100 -0.020 0.000 0.828 29 P CB 0.177 31.807 31.700 -0.117 0.000 0.783 30 E N -2.447 118.013 120.200 0.434 0.000 2.419 30 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 30 E C 0.012 176.563 176.600 -0.081 0.000 1.040 30 E CA -0.560 55.947 56.400 0.177 0.000 0.900 30 E CB -0.484 29.337 29.700 0.202 0.000 1.054 30 E HN 0.339 nan 8.360 nan 0.000 0.462 31 Y N 2.099 122.337 120.300 -0.104 0.000 2.810 31 Y HA 0.038 4.588 4.550 -0.001 0.000 0.332 31 Y C -0.154 175.651 175.900 -0.159 0.000 1.243 31 Y CA -0.020 57.974 58.100 -0.178 0.000 1.537 31 Y CB 0.343 38.758 38.460 -0.076 0.000 1.265 31 Y HN -0.011 nan 8.280 nan 0.000 0.572 32 M N 6.949 126.088 119.600 -0.769 0.000 2.386 32 M HA 0.355 4.834 4.480 -0.001 0.000 0.293 32 M C -2.187 173.528 176.300 -0.974 0.000 1.120 32 M CA -0.974 53.931 55.300 -0.657 0.000 0.909 32 M CB 1.547 33.928 32.600 -0.364 0.000 1.661 32 M HN 0.724 nan 8.290 nan 0.000 0.452 33 N N 5.691 123.999 118.700 -0.654 0.000 2.531 33 N HA 0.491 5.230 4.740 -0.001 0.000 0.268 33 N C -2.413 172.913 175.510 -0.305 0.000 1.023 33 N CA -1.700 51.038 53.050 -0.521 0.000 0.896 33 N CB 2.173 40.443 38.487 -0.361 0.000 1.233 33 N HN 0.442 nan 8.380 nan 0.000 0.512 34 P HA -0.005 nan 4.420 nan 0.000 0.225 34 P C 1.186 178.428 177.300 -0.096 0.000 1.148 34 P CA 0.609 63.629 63.100 -0.132 0.000 0.779 34 P CB 0.169 31.839 31.700 -0.049 0.000 0.780 35 G N 0.514 109.251 108.800 -0.106 0.000 2.470 35 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 35 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 35 G C 1.254 176.149 174.900 -0.008 0.000 1.121 35 G CA 1.384 46.456 45.100 -0.047 0.000 0.766 35 G HN 0.444 nan 8.290 nan 0.000 0.553 36 T N -1.551 112.992 114.554 -0.018 0.000 3.134 36 T HA 0.348 4.698 4.350 -0.001 0.000 0.260 36 T C 2.016 176.702 174.700 -0.024 0.000 1.027 36 T CA -0.370 61.784 62.100 0.091 0.000 0.913 36 T CB 0.137 69.059 68.868 0.091 0.000 1.046 36 T HN 0.129 nan 8.240 nan 0.000 0.553 37 L N 0.917 122.071 121.223 -0.116 0.000 2.127 37 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 37 L C 2.881 179.606 176.870 -0.242 0.000 1.089 37 L CA 1.724 56.481 54.840 -0.140 0.000 0.757 37 L CB -0.458 41.529 42.059 -0.120 0.000 0.899 37 L HN 0.439 nan 8.230 nan 0.000 0.434 38 E N 0.209 120.119 120.200 -0.483 0.000 2.153 38 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 38 E C 1.722 177.910 176.600 -0.688 0.000 0.988 38 E CA 1.395 57.349 56.400 -0.743 0.000 0.811 38 E CB 0.054 29.000 29.700 -1.258 0.000 0.746 38 E HN 0.566 nan 8.360 nan 0.000 0.466 39 F N -0.860 119.036 119.950 -0.090 0.000 2.717 39 F HA 0.260 4.787 4.527 -0.000 0.000 0.297 39 F C 0.811 176.588 175.800 -0.039 0.000 1.113 39 F CA -0.041 57.913 58.000 -0.077 0.000 1.319 39 F CB 1.250 40.165 39.000 -0.140 0.000 1.097 39 F HN -0.167 nan 8.300 nan 0.000 0.595 40 T N -1.099 113.505 114.554 0.082 0.000 2.886 40 T HA 0.279 4.629 4.350 -0.001 0.000 0.330 40 T C 0.202 174.915 174.700 0.022 0.000 1.488 40 T CA -0.182 61.956 62.100 0.063 0.000 1.054 40 T CB 1.243 70.159 68.868 0.081 0.000 1.348 40 T HN -0.044 nan 8.240 nan 0.000 0.489 41 S N 2.517 118.231 115.700 0.023 0.000 2.557 41 S HA 0.385 4.854 4.470 -0.001 0.000 0.223 41 S C 0.727 175.340 174.600 0.021 0.000 0.969 41 S CA -0.498 57.709 58.200 0.011 0.000 0.927 41 S CB -0.516 62.689 63.200 0.009 0.000 0.806 41 S HN 0.628 nan 8.310 nan 0.000 0.489 42 L N 1.851 123.095 121.223 0.035 0.000 2.483 42 L HA 0.334 4.673 4.340 -0.001 0.000 0.275 42 L C 1.007 177.911 176.870 0.057 0.000 1.220 42 L CA 0.018 54.885 54.840 0.046 0.000 0.833 42 L CB 0.291 42.383 42.059 0.055 0.000 1.102 42 L HN 0.225 nan 8.230 nan 0.000 0.490 43 R N -0.032 120.509 120.500 0.067 0.000 2.922 43 R HA 0.664 5.003 4.340 -0.001 0.000 0.256 43 R C 0.003 176.385 176.300 0.137 0.000 1.138 43 R CA -0.155 56.004 56.100 0.097 0.000 0.995 43 R CB 1.704 32.037 30.300 0.054 0.000 1.226 43 R HN 0.820 nan 8.270 nan 0.000 0.481 44 G N 0.827 109.750 108.800 0.205 0.000 2.601 44 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 44 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 44 G C -1.923 172.994 174.900 0.029 0.000 1.294 44 G CA -0.255 44.930 45.100 0.141 0.000 0.912 44 G HN 0.447 nan 8.290 nan 0.000 0.574 45 P HA -0.007 nan 4.420 nan 0.000 0.217 45 P C 1.562 178.829 177.300 -0.055 0.000 1.148 45 P CA 1.914 64.931 63.100 -0.138 0.000 0.828 45 P CB -0.050 31.562 31.700 -0.147 0.000 0.783 46 E N -0.812 119.378 120.200 -0.017 0.000 2.077 46 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 46 E C 1.834 178.449 176.600 0.025 0.000 0.989 46 E CA 0.753 57.153 56.400 0.000 0.000 0.800 46 E CB -1.197 28.509 29.700 0.010 0.000 0.746 46 E HN 0.122 nan 8.360 nan 0.000 0.452 47 L N -0.050 121.222 121.223 0.081 0.000 2.017 47 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 47 L C 2.058 179.013 176.870 0.142 0.000 1.073 47 L CA 1.653 56.579 54.840 0.144 0.000 0.745 47 L CB -0.667 41.551 42.059 0.266 0.000 0.894 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 F N 0.488 120.384 119.950 -0.090 0.000 2.134 48 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 48 F C 2.272 177.994 175.800 -0.131 0.000 1.097 48 F CA 1.645 59.529 58.000 -0.194 0.000 1.264 48 F CB -0.724 37.899 39.000 -0.630 0.000 1.001 48 F HN 0.155 nan 8.300 nan 0.000 0.479 49 A N 0.599 123.288 122.820 -0.217 0.000 1.933 49 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 49 A C 2.429 179.885 177.584 -0.214 0.000 1.175 49 A CA 1.770 53.648 52.037 -0.266 0.000 0.628 49 A CB -1.234 17.704 19.000 -0.104 0.000 0.814 49 A HN 0.586 nan 8.150 nan 0.000 0.444 50 I N -0.319 120.188 120.570 -0.105 0.000 2.439 50 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 50 I C 1.933 178.046 176.117 -0.005 0.000 1.139 50 I CA 1.400 62.681 61.300 -0.032 0.000 1.438 50 I CB -0.320 37.690 38.000 0.018 0.000 1.085 50 I HN 0.460 nan 8.210 nan 0.000 0.427 51 N N -0.309 118.360 118.700 -0.051 0.000 2.188 51 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 51 N C 1.809 177.345 175.510 0.043 0.000 1.018 51 N CA 0.986 54.045 53.050 0.015 0.000 0.858 51 N CB 0.139 38.649 38.487 0.039 0.000 0.989 51 N HN 0.134 nan 8.380 nan 0.000 0.426 52 V N 1.483 121.240 119.914 -0.261 0.000 2.295 52 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 52 V C 2.381 178.459 176.094 -0.026 0.000 1.049 52 V CA 1.965 64.106 62.300 -0.265 0.000 1.024 52 V CB -0.825 30.626 31.823 -0.620 0.000 0.648 52 V HN 0.346 nan 8.190 nan 0.000 0.447 53 A N -1.197 121.597 122.820 -0.043 0.000 1.902 53 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 53 A C 1.972 179.576 177.584 0.033 0.000 1.181 53 A CA 1.978 54.012 52.037 -0.005 0.000 0.623 53 A CB -0.938 18.054 19.000 -0.013 0.000 0.818 53 A HN 0.742 nan 8.150 nan 0.000 0.443 54 W N 0.456 121.699 121.300 -0.095 0.000 2.358 54 W HA -0.182 4.478 4.660 -0.001 0.000 0.303 54 W C 2.018 178.436 176.519 -0.168 0.000 1.208 54 W CA 2.238 59.502 57.345 -0.136 0.000 1.274 54 W CB -0.184 29.177 29.460 -0.164 0.000 1.138 54 W HN 0.116 nan 8.180 nan 0.000 0.515 55 V N 1.008 121.110 119.914 0.312 0.000 2.295 55 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 55 V C 2.277 178.389 176.094 0.030 0.000 1.049 55 V CA 2.333 64.771 62.300 0.229 0.000 1.024 55 V CB -0.990 31.111 31.823 0.465 0.000 0.648 55 V HN 0.021 nan 8.190 nan 0.000 0.447 56 K N 0.294 120.723 120.400 0.049 0.000 2.097 56 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 56 K C 2.156 178.710 176.600 -0.075 0.000 1.049 56 K CA 1.593 57.892 56.287 0.020 0.000 0.933 56 K CB -0.320 32.193 32.500 0.021 0.000 0.717 56 K HN 0.475 nan 8.250 nan 0.000 0.442 57 K N -0.787 119.497 120.400 -0.194 0.000 2.062 57 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 57 K C 1.457 177.831 176.600 -0.377 0.000 1.051 57 K CA 1.641 57.770 56.287 -0.263 0.000 0.941 57 K CB 0.056 32.378 32.500 -0.296 0.000 0.719 57 K HN 0.043 nan 8.250 nan 0.000 0.440 58 T N -0.031 114.099 114.554 -0.707 0.000 2.978 58 T HA 0.039 4.388 4.350 -0.001 0.000 0.262 58 T C 0.607 175.155 174.700 -0.253 0.000 1.063 58 T CA 0.642 62.250 62.100 -0.820 0.000 1.140 58 T CB 0.016 67.691 68.868 -1.988 0.000 0.886 58 T HN 0.114 nan 8.240 nan 0.000 0.470 59 F N 2.106 122.027 119.950 -0.049 0.000 2.654 59 F HA 0.460 4.987 4.527 -0.000 0.000 0.303 59 F C 0.967 176.811 175.800 0.075 0.000 1.099 59 F CA -0.981 57.108 58.000 0.149 0.000 1.270 59 F CB -0.911 38.258 39.000 0.281 0.000 1.024 59 F HN 0.168 nan 8.300 nan 0.000 0.548 60 S N -0.546 115.246 115.700 0.153 0.000 3.425 60 S HA -0.180 4.289 4.470 -0.001 0.000 0.815 60 S C 0.715 175.358 174.600 0.071 0.000 1.102 60 S CA -0.028 58.221 58.200 0.082 0.000 1.114 60 S CB -0.414 62.836 63.200 0.083 0.000 0.716 60 S HN 0.246 nan 8.310 nan 0.000 0.321 61 E N 1.210 121.434 120.200 0.039 0.000 2.268 61 E HA -0.066 4.283 4.350 -0.001 0.000 0.195 61 E C 1.515 178.140 176.600 0.042 0.000 0.995 61 E CA 1.526 57.948 56.400 0.035 0.000 0.836 61 E CB -0.277 29.434 29.700 0.018 0.000 0.763 61 E HN 0.734 nan 8.360 nan 0.000 0.491 62 E N 0.478 120.700 120.200 0.038 0.000 2.502 62 E HA 0.095 4.444 4.350 -0.001 0.000 0.194 62 E C 0.181 176.801 176.600 0.033 0.000 1.062 62 E CA 0.105 56.520 56.400 0.024 0.000 0.867 62 E CB 0.049 29.755 29.700 0.010 0.000 0.888 62 E HN 0.139 nan 8.360 nan 0.000 0.510 63 A N 1.718 124.581 122.820 0.073 0.000 2.548 63 A HA 0.186 4.505 4.320 -0.001 0.000 0.247 63 A C 0.170 177.812 177.584 0.096 0.000 1.067 63 A CA 0.171 52.267 52.037 0.098 0.000 0.757 63 A CB 0.234 19.359 19.000 0.209 0.000 0.996 63 A HN -0.055 nan 8.150 nan 0.000 0.504 64 R N 1.706 122.254 120.500 0.080 0.000 2.750 64 R HA 0.577 4.917 4.340 -0.001 0.000 0.281 64 R C -1.404 174.968 176.300 0.121 0.000 0.972 64 R CA -0.694 55.451 56.100 0.075 0.000 0.912 64 R CB 1.706 31.994 30.300 -0.020 0.000 1.187 64 R HN 0.701 nan 8.270 nan 0.000 0.464 65 L N 2.705 123.991 121.223 0.106 0.000 2.342 65 L HA 0.322 4.661 4.340 -0.001 0.000 0.276 65 L C -0.276 176.641 176.870 0.078 0.000 0.997 65 L CA -0.556 54.340 54.840 0.093 0.000 0.838 65 L CB 1.582 43.667 42.059 0.043 0.000 1.224 65 L HN 0.312 nan 8.230 nan 0.000 0.416 66 E N 3.106 123.371 120.200 0.109 0.000 2.231 66 E HA 0.173 4.522 4.350 -0.001 0.000 0.277 66 E C -0.618 176.020 176.600 0.062 0.000 0.999 66 E CA -0.384 56.061 56.400 0.075 0.000 0.827 66 E CB 2.191 31.954 29.700 0.106 0.000 1.101 66 E HN 0.447 nan 8.360 nan 0.000 0.393 67 E N 2.041 122.264 120.200 0.037 0.000 2.223 67 E HA 0.133 4.482 4.350 -0.001 0.000 0.282 67 E C 0.244 176.867 176.600 0.038 0.000 1.046 67 E CA -0.255 56.163 56.400 0.030 0.000 0.857 67 E CB 0.859 30.570 29.700 0.017 0.000 1.055 67 E HN 0.187 nan 8.360 nan 0.000 0.409 68 V N 3.563 123.503 119.914 0.044 0.000 2.492 68 V HA 0.275 4.394 4.120 -0.001 0.000 0.241 68 V C 0.894 177.011 176.094 0.039 0.000 1.041 68 V CA 1.016 63.343 62.300 0.046 0.000 1.057 68 V CB 0.433 32.288 31.823 0.053 0.000 0.711 68 V HN 0.771 nan 8.190 nan 0.000 0.468 69 G N -0.493 108.331 108.800 0.041 0.000 2.655 69 G HA2 0.630 4.589 3.960 -0.001 0.000 0.296 69 G HA3 0.630 4.589 3.960 -0.001 0.000 0.296 69 G C -1.728 173.199 174.900 0.046 0.000 1.485 69 G CA -0.486 44.638 45.100 0.040 0.000 0.869 69 G HN 0.049 nan 8.290 nan 0.000 0.540 70 I N 1.278 121.874 120.570 0.042 0.000 2.619 70 I HA 0.504 4.673 4.170 -0.001 0.000 0.292 70 I C -0.673 175.475 176.117 0.052 0.000 1.100 70 I CA -0.878 60.453 61.300 0.051 0.000 1.043 70 I CB 2.433 40.457 38.000 0.041 0.000 1.239 70 I HN 0.690 nan 8.210 nan 0.000 0.420 71 E N 5.694 125.935 120.200 0.069 0.000 2.416 71 E HA 0.598 4.947 4.350 -0.001 0.000 0.273 71 E C -1.592 175.061 176.600 0.088 0.000 0.935 71 E CA -0.840 55.599 56.400 0.065 0.000 0.784 71 E CB 3.030 32.766 29.700 0.060 0.000 1.301 71 E HN 0.681 nan 8.360 nan 0.000 0.454 72 E N 0.696 120.942 120.200 0.077 0.000 2.393 72 E HA 0.695 5.045 4.350 -0.001 0.000 0.273 72 E C -1.161 175.499 176.600 0.100 0.000 0.918 72 E CA -1.120 55.341 56.400 0.102 0.000 0.773 72 E CB 2.671 32.404 29.700 0.055 0.000 1.275 72 E HN 0.423 nan 8.360 nan 0.000 0.451 73 R N 1.883 122.472 120.500 0.149 0.000 2.531 73 R HA 0.539 4.878 4.340 -0.001 0.000 0.293 73 R C -0.154 176.262 176.300 0.194 0.000 1.124 73 R CA 0.590 56.770 56.100 0.133 0.000 0.945 73 R CB 1.111 31.476 30.300 0.109 0.000 1.195 73 R HN 1.018 nan 8.270 nan 0.000 0.433 74 A N 3.107 126.006 122.820 0.133 0.000 5.236 74 A HA -0.355 3.965 4.320 -0.001 0.000 0.326 74 A C 0.500 178.168 177.584 0.141 0.000 1.825 74 A CA 1.693 53.812 52.037 0.137 0.000 0.710 74 A CB -1.689 17.417 19.000 0.177 0.000 1.383 74 A HN 0.912 nan 8.150 nan 0.000 0.386 75 D N -1.159 119.366 120.400 0.209 0.000 2.325 75 D HA 0.332 4.971 4.640 -0.001 0.000 0.225 75 D C -0.061 176.315 176.300 0.127 0.000 1.096 75 D CA 0.268 54.342 54.000 0.122 0.000 0.844 75 D CB -0.397 40.455 40.800 0.086 0.000 0.925 75 D HN 0.517 nan 8.370 nan 0.000 0.513 76 W N -0.020 121.417 121.300 0.229 0.000 2.689 76 W HA 0.597 5.256 4.660 -0.002 0.000 0.340 76 W C -0.619 176.019 176.519 0.197 0.000 1.060 76 W CA -0.940 56.554 57.345 0.248 0.000 1.218 76 W CB 1.886 31.436 29.460 0.149 0.000 1.410 76 W HN -0.380 nan 8.180 nan 0.000 0.528 77 V N 3.097 123.295 119.914 0.472 0.000 2.709 77 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 77 V C -0.450 175.817 176.094 0.288 0.000 1.062 77 V CA -1.362 61.130 62.300 0.320 0.000 0.901 77 V CB 1.820 33.834 31.823 0.317 0.000 1.003 77 V HN 0.516 nan 8.190 nan 0.000 0.425 78 R N 3.163 123.789 120.500 0.209 0.000 2.494 78 R HA 0.829 5.168 4.340 -0.001 0.000 0.305 78 R C -0.878 175.508 176.300 0.143 0.000 0.959 78 R CA -0.368 55.839 56.100 0.178 0.000 0.864 78 R CB 1.784 32.173 30.300 0.149 0.000 1.159 78 R HN 0.841 nan 8.270 nan 0.000 0.446 79 A N 5.123 128.032 122.820 0.150 0.000 2.343 79 A HA 0.535 4.854 4.320 -0.001 0.000 0.316 79 A C -0.785 176.875 177.584 0.126 0.000 1.104 79 A CA -0.877 51.222 52.037 0.105 0.000 0.768 79 A CB 1.056 20.081 19.000 0.041 0.000 1.213 79 A HN 0.824 nan 8.150 nan 0.000 0.456 80 R N 2.154 122.711 120.500 0.096 0.000 2.265 80 R HA 0.660 4.999 4.340 -0.001 0.000 0.328 80 R C -1.097 175.246 176.300 0.073 0.000 0.969 80 R CA -0.154 56.008 56.100 0.105 0.000 0.832 80 R CB 1.006 31.361 30.300 0.091 0.000 1.139 80 R HN 0.673 nan 8.270 nan 0.000 0.457 81 L N 1.758 123.030 121.223 0.081 0.000 2.303 81 L HA 0.713 5.052 4.340 -0.001 0.000 0.256 81 L C -0.717 176.193 176.870 0.067 0.000 1.034 81 L CA -1.466 53.404 54.840 0.049 0.000 0.832 81 L CB 2.357 44.399 42.059 -0.029 0.000 1.403 81 L HN 0.206 nan 8.230 nan 0.000 0.419 82 V N 1.914 121.873 119.914 0.075 0.000 2.483 82 V HA 0.336 4.455 4.120 -0.001 0.000 0.297 82 V C -0.559 175.581 176.094 0.077 0.000 1.027 82 V CA -0.487 61.842 62.300 0.049 0.000 0.855 82 V CB 1.953 33.808 31.823 0.053 0.000 0.995 82 V HN 0.434 nan 8.190 nan 0.000 0.424 83 L N 5.940 127.159 121.223 -0.007 0.000 2.319 83 L HA 0.510 4.849 4.340 -0.001 0.000 0.280 83 L C -1.055 175.701 176.870 -0.188 0.000 1.099 83 L CA 0.350 55.188 54.840 -0.003 0.000 0.828 83 L CB 0.253 42.330 42.059 0.030 0.000 1.150 83 L HN 0.563 nan 8.230 nan 0.000 0.442 84 Y N 4.138 124.305 120.300 -0.222 0.000 2.341 84 Y HA 0.746 5.295 4.550 -0.001 0.000 0.338 84 Y C 0.691 176.271 175.900 -0.534 0.000 0.965 84 Y CA -0.188 57.687 58.100 -0.374 0.000 1.108 84 Y CB 2.063 40.397 38.460 -0.210 0.000 1.180 84 Y HN 0.762 nan 8.280 nan 0.000 0.458 85 G N 2.326 110.556 108.800 -0.950 0.000 2.721 85 G HA2 0.664 4.624 3.960 -0.001 0.000 0.296 85 G HA3 0.664 4.624 3.960 -0.001 0.000 0.296 85 G C -2.086 172.477 174.900 -0.563 0.000 1.383 85 G CA -1.120 43.524 45.100 -0.761 0.000 0.788 85 G HN 0.480 nan 8.290 nan 0.000 0.500 86 R N -0.403 120.088 120.500 -0.016 0.000 2.575 86 R HA 0.316 4.656 4.340 -0.001 0.000 0.293 86 R C -1.109 175.472 176.300 0.468 0.000 0.983 86 R CA -0.699 55.525 56.100 0.206 0.000 0.887 86 R CB 1.348 31.716 30.300 0.113 0.000 1.184 86 R HN 0.775 nan 8.270 nan 0.000 0.445 87 H N 5.145 124.463 119.070 0.413 0.000 3.224 87 H HA 0.127 4.682 4.556 -0.002 0.000 0.265 87 H C 0.679 176.120 175.328 0.189 0.000 1.461 87 H CA -0.191 56.075 56.048 0.364 0.000 1.509 87 H CB 0.607 30.513 29.762 0.239 0.000 1.686 87 H HN 0.456 nan 8.280 nan 0.000 0.514 88 V N 1.855 121.856 119.914 0.145 0.000 3.643 88 V HA 0.458 4.577 4.120 -0.001 0.000 0.280 88 V C 0.896 176.934 176.094 -0.095 0.000 1.351 88 V CA 0.396 62.682 62.300 -0.024 0.000 1.073 88 V CB 0.564 32.396 31.823 0.015 0.000 0.863 88 V HN 0.589 nan 8.190 nan 0.000 0.436 89 G N 0.025 108.779 108.800 -0.076 0.000 2.498 89 G HA2 0.561 4.521 3.960 -0.001 0.000 0.312 89 G HA3 0.561 4.521 3.960 -0.001 0.000 0.312 89 G C -1.088 173.792 174.900 -0.034 0.000 1.230 89 G CA -0.676 44.347 45.100 -0.128 0.000 0.968 89 G HN 0.269 nan 8.290 nan 0.000 0.481 90 E N -0.117 120.072 120.200 -0.019 0.000 2.442 90 E HA 0.351 4.700 4.350 -0.001 0.000 0.262 90 E C -0.000 176.677 176.600 0.129 0.000 1.004 90 E CA 0.211 56.668 56.400 0.095 0.000 0.928 90 E CB 0.545 30.301 29.700 0.093 0.000 0.937 90 E HN 0.480 nan 8.360 nan 0.000 0.446 91 M N 4.710 124.446 119.600 0.226 0.000 2.277 91 M HA 0.220 4.700 4.480 -0.001 0.000 0.282 91 M C -0.712 175.692 176.300 0.173 0.000 1.074 91 M CA -0.777 54.661 55.300 0.229 0.000 0.954 91 M CB 1.704 34.449 32.600 0.241 0.000 1.672 91 M HN 0.568 nan 8.290 nan 0.000 0.471 92 V N 2.455 122.445 119.914 0.127 0.000 5.176 92 V HA -0.155 3.965 4.120 -0.001 0.000 0.252 92 V C 0.756 176.909 176.094 0.099 0.000 0.665 92 V CA 1.668 64.028 62.300 0.099 0.000 0.654 92 V CB -2.801 29.084 31.823 0.104 0.000 0.440 92 V HN 2.170 nan 8.190 nan 0.000 0.806 93 G N -0.467 108.409 108.800 0.127 0.000 2.157 93 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 93 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 93 G C -0.085 174.928 174.900 0.189 0.000 0.979 93 G CA 0.334 45.550 45.100 0.193 0.000 0.650 93 G HN 1.206 nan 8.290 nan 0.000 0.529 94 M N 1.133 120.851 119.600 0.195 0.000 2.205 94 M HA 0.656 5.136 4.480 -0.001 0.000 0.344 94 M C 0.695 177.134 176.300 0.231 0.000 1.085 94 M CA -0.169 55.265 55.300 0.223 0.000 1.001 94 M CB 1.850 34.599 32.600 0.248 0.000 1.626 94 M HN 0.441 nan 8.290 nan 0.000 0.442 95 A N 4.909 127.832 122.820 0.172 0.000 2.466 95 A HA 0.425 4.744 4.320 -0.001 0.000 0.238 95 A C -2.411 175.182 177.584 0.014 0.000 1.074 95 A CA -0.995 51.098 52.037 0.092 0.000 0.774 95 A CB -0.753 18.287 19.000 0.067 0.000 1.015 95 A HN 0.468 nan 8.150 nan 0.000 0.498 96 P HA 0.069 nan 4.420 nan 0.000 0.264 96 P C 0.861 177.961 177.300 -0.332 0.000 1.193 96 P CA 0.614 63.370 63.100 -0.573 0.000 0.763 96 P CB 0.546 32.048 31.700 -0.329 0.000 0.810 97 T N -0.924 113.416 114.554 -0.357 0.000 3.037 97 T HA 0.206 4.556 4.350 -0.001 0.000 0.251 97 T C 1.474 176.170 174.700 -0.006 0.000 1.079 97 T CA 0.524 62.611 62.100 -0.020 0.000 1.067 97 T CB -0.718 68.250 68.868 0.166 0.000 0.948 97 T HN 0.589 nan 8.240 nan 0.000 0.496 98 G N 1.874 110.650 108.800 -0.041 0.000 2.166 98 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 98 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 98 G C 0.133 175.087 174.900 0.090 0.000 0.986 98 G CA 0.109 45.224 45.100 0.024 0.000 0.683 98 G HN 0.666 nan 8.290 nan 0.000 0.527 99 R N -0.544 120.047 120.500 0.152 0.000 2.357 99 R HA 0.586 4.926 4.340 -0.001 0.000 0.296 99 R C 0.954 177.391 176.300 0.229 0.000 1.052 99 R CA -0.743 55.454 56.100 0.162 0.000 0.988 99 R CB 0.762 31.154 30.300 0.153 0.000 1.025 99 R HN 0.248 nan 8.270 nan 0.000 0.469 100 L N 4.219 125.531 121.223 0.148 0.000 2.461 100 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 100 L C -0.154 176.823 176.870 0.178 0.000 1.197 100 L CA 0.354 55.256 54.840 0.103 0.000 0.836 100 L CB 0.062 42.145 42.059 0.039 0.000 1.105 100 L HN 0.567 nan 8.230 nan 0.000 0.477 101 F N 0.115 120.036 119.950 -0.048 0.000 2.668 101 F HA 0.728 5.256 4.527 0.001 0.000 0.309 101 F C -0.751 174.938 175.800 -0.184 0.000 1.117 101 F CA -0.816 57.116 58.000 -0.113 0.000 0.951 101 F CB 1.808 40.719 39.000 -0.149 0.000 1.323 101 F HN 0.273 nan 8.300 nan 0.000 0.451 102 S N 0.322 115.946 115.700 -0.127 0.000 2.540 102 S HA 0.878 5.348 4.470 -0.001 0.000 0.275 102 S C -0.936 173.564 174.600 -0.165 0.000 1.123 102 S CA -0.026 57.936 58.200 -0.398 0.000 0.907 102 S CB 1.637 64.406 63.200 -0.719 0.000 1.081 102 S HN 1.667 nan 8.310 nan 0.000 0.476 103 G N 2.563 111.259 108.800 -0.175 0.000 2.766 103 G HA2 0.492 4.451 3.960 -0.001 0.000 0.297 103 G HA3 0.492 4.451 3.960 -0.001 0.000 0.297 103 G C -1.533 173.323 174.900 -0.073 0.000 1.431 103 G CA -0.677 44.376 45.100 -0.079 0.000 1.042 103 G HN 0.664 nan 8.290 nan 0.000 0.542 104 E N 0.529 120.702 120.200 -0.044 0.000 2.418 104 E HA 0.290 4.640 4.350 -0.001 0.000 0.261 104 E C -0.074 176.548 176.600 0.037 0.000 1.070 104 E CA 0.353 56.755 56.400 0.004 0.000 0.931 104 E CB 0.723 30.435 29.700 0.021 0.000 0.954 104 E HN 0.459 nan 8.360 nan 0.000 0.439 105 Q N 1.371 121.229 119.800 0.098 0.000 2.389 105 Q HA 0.473 4.812 4.340 -0.001 0.000 0.277 105 Q C -0.942 175.207 176.000 0.249 0.000 1.082 105 Q CA -0.883 55.018 55.803 0.163 0.000 0.810 105 Q CB 2.122 31.009 28.738 0.248 0.000 1.374 105 Q HN 0.359 nan 8.270 nan 0.000 0.422 106 I N 1.940 122.670 120.570 0.267 0.000 2.433 106 I HA 0.379 4.549 4.170 -0.001 0.000 0.292 106 I C -0.317 175.892 176.117 0.153 0.000 1.001 106 I CA -0.370 61.101 61.300 0.286 0.000 1.119 106 I CB 1.315 39.536 38.000 0.369 0.000 1.289 106 I HN 0.555 nan 8.210 nan 0.000 0.438 107 H N 5.952 125.050 119.070 0.046 0.000 2.538 107 H HA 0.495 5.050 4.556 -0.001 0.000 0.353 107 H C -1.166 174.189 175.328 0.045 0.000 1.109 107 H CA -0.987 55.091 56.048 0.049 0.000 1.192 107 H CB 3.151 33.010 29.762 0.161 0.000 1.555 107 H HN 0.187 nan 8.280 nan 0.000 0.518 108 L N 4.351 125.652 121.223 0.130 0.000 2.349 108 L HA 0.290 4.630 4.340 -0.001 0.000 0.278 108 L C -1.022 176.048 176.870 0.333 0.000 0.996 108 L CA -0.584 54.377 54.840 0.202 0.000 0.825 108 L CB 1.495 43.593 42.059 0.066 0.000 1.243 108 L HN 0.444 nan 8.230 nan 0.000 0.412 109 L N 3.648 125.085 121.223 0.358 0.000 2.376 109 L HA 0.411 4.750 4.340 -0.001 0.000 0.275 109 L C -0.220 176.716 176.870 0.111 0.000 0.987 109 L CA -0.419 54.530 54.840 0.182 0.000 0.828 109 L CB 1.546 43.622 42.059 0.029 0.000 1.249 109 L HN 0.624 nan 8.230 nan 0.000 0.409 110 H N 3.417 122.258 119.070 -0.381 0.000 2.488 110 H HA 0.418 4.974 4.556 -0.001 0.000 0.322 110 H C -1.225 173.816 175.328 -0.478 0.000 1.078 110 H CA -0.577 54.916 56.048 -0.925 0.000 1.260 110 H CB 1.146 30.026 29.762 -1.469 0.000 1.425 110 H HN 0.326 nan 8.280 nan 0.000 0.471 111 F N 4.219 123.822 119.950 -0.579 0.000 2.394 111 F HA 0.289 4.815 4.527 -0.002 0.000 0.340 111 F C -0.109 175.289 175.800 -0.670 0.000 1.105 111 F CA -0.332 57.407 58.000 -0.435 0.000 1.124 111 F CB 1.396 40.266 39.000 -0.217 0.000 1.145 111 F HN 0.206 nan 8.300 nan 0.000 0.505 112 V N 2.745 122.460 119.914 -0.332 0.000 2.760 112 V HA 0.260 4.380 4.120 -0.001 0.000 0.309 112 V C -0.732 175.341 176.094 -0.034 0.000 1.077 112 V CA -1.256 60.827 62.300 -0.362 0.000 0.910 112 V CB 1.880 33.213 31.823 -0.816 0.000 1.008 112 V HN 0.796 nan 8.190 nan 0.000 0.424 113 D N 3.441 123.846 120.400 0.009 0.000 2.751 113 D HA -0.200 4.440 4.640 -0.001 0.000 0.233 113 D C 1.266 177.638 176.300 0.120 0.000 1.149 113 D CA 1.637 55.692 54.000 0.091 0.000 0.682 113 D CB -1.096 39.804 40.800 0.167 0.000 1.068 113 D HN 1.579 nan 8.370 nan 0.000 0.429 114 G N -0.650 108.229 108.800 0.131 0.000 2.155 114 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.257 114 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.257 114 G C 0.264 175.363 174.900 0.332 0.000 0.983 114 G CA 1.042 46.248 45.100 0.177 0.000 0.676 114 G HN 0.532 nan 8.290 nan 0.000 0.528 115 K N -0.875 119.720 120.400 0.325 0.000 2.443 115 K HA 0.634 4.954 4.320 -0.001 0.000 0.251 115 K C 0.150 176.656 176.600 -0.157 0.000 0.972 115 K CA -1.222 55.176 56.287 0.184 0.000 0.833 115 K CB 1.801 34.387 32.500 0.144 0.000 1.317 115 K HN 0.094 nan 8.250 nan 0.000 0.441 116 I N 3.098 123.419 120.570 -0.416 0.000 2.578 116 I HA -0.075 4.094 4.170 -0.001 0.000 0.286 116 I C 1.392 177.460 176.117 -0.083 0.000 1.126 116 I CA 0.403 61.360 61.300 -0.572 0.000 1.380 116 I CB 0.102 37.831 38.000 -0.451 0.000 1.408 116 I HN 0.675 nan 8.210 nan 0.000 0.532 117 H N 6.442 125.346 119.070 -0.277 0.000 2.545 117 H HA 0.168 4.723 4.556 -0.001 0.000 0.283 117 H C -0.123 175.127 175.328 -0.130 0.000 0.997 117 H CA 0.418 56.336 56.048 -0.217 0.000 1.269 117 H CB 0.855 30.332 29.762 -0.475 0.000 1.451 117 H HN 0.568 nan 8.280 nan 0.000 0.508 118 H N -0.338 118.620 119.070 -0.187 0.000 2.806 118 H HA 0.241 4.796 4.556 -0.001 0.000 0.367 118 H C -1.609 173.676 175.328 -0.071 0.000 1.136 118 H CA -0.436 55.501 56.048 -0.185 0.000 1.178 118 H CB 1.632 31.392 29.762 -0.004 0.000 1.718 118 H HN 0.433 nan 8.280 nan 0.000 0.540 119 H N 4.388 123.158 119.070 -0.501 0.000 3.018 119 H HA 0.342 4.897 4.556 -0.001 0.000 0.334 119 H C -1.072 174.105 175.328 -0.251 0.000 0.983 119 H CA -0.689 55.238 56.048 -0.202 0.000 1.363 119 H CB 1.388 31.093 29.762 -0.096 0.000 1.668 119 H HN 0.556 nan 8.280 nan 0.000 0.513 120 R N 4.272 124.805 120.500 0.056 0.000 2.562 120 R HA 0.218 4.558 4.340 -0.001 0.000 0.298 120 R C -1.576 174.485 176.300 -0.400 0.000 0.961 120 R CA -0.641 55.319 56.100 -0.232 0.000 0.881 120 R CB 1.277 31.443 30.300 -0.223 0.000 1.159 120 R HN 0.797 nan 8.270 nan 0.000 0.450 121 D N 3.634 123.694 120.400 -0.567 0.000 2.879 121 D HA 0.173 4.813 4.640 -0.001 0.000 0.236 121 D C -1.132 174.907 176.300 -0.434 0.000 1.171 121 D CA -0.553 53.035 54.000 -0.686 0.000 0.868 121 D CB 1.153 41.371 40.800 -0.971 0.000 1.598 121 D HN 0.446 nan 8.370 nan 0.000 0.497 122 W N 2.635 123.818 121.300 -0.194 0.000 2.363 122 W HA 0.326 4.984 4.660 -0.002 0.000 0.314 122 W C -2.535 173.853 176.519 -0.219 0.000 0.994 122 W CA -2.140 55.130 57.345 -0.126 0.000 1.449 122 W CB 0.917 30.357 29.460 -0.034 0.000 1.248 122 W HN 0.174 nan 8.180 nan 0.000 0.409 123 P HA -0.055 nan 4.420 nan 0.000 0.270 123 P C 0.185 177.260 177.300 -0.375 0.000 1.223 123 P CA 0.089 62.958 63.100 -0.385 0.000 0.785 123 P CB 1.014 32.256 31.700 -0.762 0.000 0.923 124 D N 0.715 120.985 120.400 -0.217 0.000 2.551 124 D HA 0.029 4.669 4.640 -0.001 0.000 0.223 124 D C 0.531 176.756 176.300 -0.125 0.000 1.144 124 D CA 0.097 54.025 54.000 -0.121 0.000 1.025 124 D CB -0.754 40.014 40.800 -0.052 0.000 1.085 124 D HN 0.262 nan 8.370 nan 0.000 0.506 125 Y N 1.085 121.380 120.300 -0.009 0.000 2.128 125 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 125 Y C 2.412 178.298 175.900 -0.025 0.000 1.154 125 Y CA 1.275 59.354 58.100 -0.036 0.000 1.149 125 Y CB -0.114 38.311 38.460 -0.059 0.000 0.976 125 Y HN 0.362 nan 8.280 nan 0.000 0.505 126 Q N -0.589 119.297 119.800 0.143 0.000 2.079 126 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 126 Q C 2.649 178.705 176.000 0.093 0.000 0.974 126 Q CA 1.230 57.098 55.803 0.109 0.000 0.840 126 Q CB -0.556 28.219 28.738 0.062 0.000 0.898 126 Q HN 0.606 nan 8.270 nan 0.000 0.430 127 G N 0.032 108.858 108.800 0.043 0.000 2.418 127 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 127 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 127 G C 1.383 176.287 174.900 0.006 0.000 1.158 127 G CA 1.278 46.388 45.100 0.017 0.000 0.771 127 G HN 0.248 nan 8.290 nan 0.000 0.545 128 T N -0.187 114.358 114.554 -0.016 0.000 2.737 128 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 128 T C 1.979 176.635 174.700 -0.074 0.000 1.038 128 T CA 1.145 63.181 62.100 -0.105 0.000 1.144 128 T CB -0.329 68.378 68.868 -0.269 0.000 0.866 128 T HN 0.274 nan 8.240 nan 0.000 0.434 129 Y N 2.424 122.647 120.300 -0.129 0.000 2.151 129 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 129 Y C 2.455 178.305 175.900 -0.083 0.000 1.166 129 Y CA 1.308 59.342 58.100 -0.110 0.000 1.163 129 Y CB -0.277 38.135 38.460 -0.081 0.000 0.974 129 Y HN 0.067 nan 8.280 nan 0.000 0.511 130 R N -0.337 120.131 120.500 -0.053 0.000 2.080 130 R HA -0.226 4.114 4.340 -0.001 0.000 0.236 130 R C 2.251 178.488 176.300 -0.105 0.000 1.137 130 R CA 2.028 58.061 56.100 -0.112 0.000 0.943 130 R CB -0.518 29.760 30.300 -0.036 0.000 0.846 130 R HN 0.484 nan 8.270 nan 0.000 0.431 131 Q N 0.362 120.131 119.800 -0.052 0.000 2.291 131 Q HA -0.067 4.272 4.340 -0.001 0.000 0.206 131 Q C 1.767 177.760 176.000 -0.011 0.000 0.976 131 Q CA 0.816 56.613 55.803 -0.010 0.000 0.875 131 Q CB 0.069 28.836 28.738 0.049 0.000 0.927 131 Q HN 0.376 nan 8.270 nan 0.000 0.450 132 L N -0.870 120.309 121.223 -0.073 0.000 2.599 132 L HA 0.128 4.467 4.340 -0.001 0.000 0.230 132 L C 1.030 177.849 176.870 -0.084 0.000 1.141 132 L CA 0.385 55.195 54.840 -0.050 0.000 0.877 132 L CB -0.093 41.908 42.059 -0.096 0.000 1.009 132 L HN 0.401 nan 8.230 nan 0.000 0.447 133 G N 0.302 109.015 108.800 -0.145 0.000 2.136 133 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.242 133 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.242 133 G C 0.214 174.944 174.900 -0.284 0.000 0.989 133 G CA 0.087 45.099 45.100 -0.145 0.000 0.682 133 G HN 0.549 nan 8.290 nan 0.000 0.522 134 E N -0.851 118.979 120.200 -0.617 0.000 2.222 134 E HA -0.175 4.174 4.350 -0.001 0.000 0.189 134 E C -1.843 174.372 176.600 -0.641 0.000 1.415 134 E CA 0.634 56.295 56.400 -1.232 0.000 0.689 134 E CB -1.048 28.141 29.700 -0.852 0.000 1.107 134 E HN 0.632 nan 8.360 nan 0.000 0.350 135 P HA -0.026 nan 4.420 nan 0.000 0.269 135 P C -0.253 177.113 177.300 0.110 0.000 1.209 135 P CA 0.235 63.352 63.100 0.029 0.000 0.776 135 P CB 0.447 32.228 31.700 0.136 0.000 0.876 136 W N 3.541 124.917 121.300 0.128 0.000 2.261 136 W HA 0.277 4.936 4.660 -0.001 0.000 0.323 136 W C -1.387 175.209 176.519 0.129 0.000 1.243 136 W CA -1.403 56.024 57.345 0.137 0.000 1.210 136 W CB -0.366 29.148 29.460 0.089 0.000 1.149 136 W HN 0.330 nan 8.180 nan 0.000 0.562 137 P HA -0.011 nan 4.420 nan 0.000 0.271 137 P C 0.117 177.554 177.300 0.228 0.000 1.218 137 P CA 0.155 63.397 63.100 0.237 0.000 0.780 137 P CB 1.030 32.838 31.700 0.180 0.000 0.901 138 E N 0.336 120.646 120.200 0.183 0.000 2.415 138 E HA 0.078 4.428 4.350 -0.001 0.000 0.197 138 E C 0.185 176.860 176.600 0.125 0.000 1.007 138 E CA -0.006 56.480 56.400 0.143 0.000 0.890 138 E CB 0.331 30.103 29.700 0.121 0.000 0.891 138 E HN 0.417 nan 8.360 nan 0.000 0.496 139 T N 0.053 114.695 114.554 0.146 0.000 2.786 139 T HA 0.074 4.423 4.350 -0.001 0.000 0.316 139 T C -0.702 174.095 174.700 0.160 0.000 1.503 139 T CA -0.405 61.778 62.100 0.138 0.000 1.019 139 T CB 1.817 70.762 68.868 0.129 0.000 1.415 139 T HN 0.248 nan 8.240 nan 0.000 0.496 140 E N 1.525 121.808 120.200 0.139 0.000 2.479 140 E HA 0.277 4.626 4.350 -0.001 0.000 0.193 140 E C 0.271 176.999 176.600 0.214 0.000 1.049 140 E CA 0.050 56.530 56.400 0.133 0.000 0.870 140 E CB -0.075 29.676 29.700 0.085 0.000 0.944 140 E HN 0.696 nan 8.360 nan 0.000 0.492 141 H N 0.000 119.108 119.070 0.064 0.000 2.539 141 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 141 H CA 0.000 56.086 56.048 0.064 0.000 1.023 141 H CB 0.000 29.810 29.762 0.080 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496