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_C DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE HRR 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 -0.040 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 1.573 117.243 115.700 -0.050 0.000 2.552 2 S HA 0.271 4.739 4.470 -0.004 0.000 0.314 2 S C 0.441 174.982 174.600 -0.099 0.000 1.099 2 S CA -0.547 57.606 58.200 -0.078 0.000 1.070 2 S CB 1.440 64.593 63.200 -0.077 0.000 0.998 2 S HN 0.530 nan 8.310 nan 0.000 0.474 3 E N 3.438 123.564 120.200 -0.124 0.000 2.150 3 E HA -0.109 4.238 4.350 -0.004 0.000 0.193 3 E C 1.667 178.145 176.600 -0.204 0.000 0.985 3 E CA 1.203 57.524 56.400 -0.130 0.000 0.814 3 E CB -0.042 29.589 29.700 -0.116 0.000 0.752 3 E HN 0.783 nan 8.360 nan 0.000 0.466 4 Q N 0.165 119.745 119.800 -0.366 0.000 2.016 4 Q HA -0.069 4.269 4.340 -0.004 0.000 0.200 4 Q C 2.416 178.282 176.000 -0.224 0.000 0.978 4 Q CA 1.039 56.422 55.803 -0.699 0.000 0.833 4 Q CB -0.135 28.015 28.738 -0.981 0.000 0.895 4 Q HN 0.278 nan 8.270 nan 0.000 0.427 5 I N 0.762 121.256 120.570 -0.127 0.000 2.226 5 I HA -0.289 3.878 4.170 -0.004 0.000 0.245 5 I C 2.463 178.561 176.117 -0.032 0.000 1.100 5 I CA 0.931 62.213 61.300 -0.031 0.000 1.374 5 I CB -0.438 37.547 38.000 -0.026 0.000 1.057 5 I HN 0.168 nan 8.210 nan 0.000 0.413 6 A N 0.832 123.617 122.820 -0.058 0.000 1.892 6 A HA -0.247 4.071 4.320 -0.004 0.000 0.218 6 A C 2.545 180.077 177.584 -0.087 0.000 1.188 6 A CA 2.166 54.165 52.037 -0.063 0.000 0.631 6 A CB -0.942 18.021 19.000 -0.060 0.000 0.822 6 A HN 0.450 nan 8.150 nan 0.000 0.447 7 A N -0.757 122.035 122.820 -0.047 0.000 1.933 7 A HA 0.020 4.337 4.320 -0.004 0.000 0.218 7 A C 2.208 179.707 177.584 -0.141 0.000 1.175 7 A CA 1.761 53.762 52.037 -0.060 0.000 0.628 7 A CB -0.865 18.270 19.000 0.224 0.000 0.814 7 A HN 0.430 nan 8.150 nan 0.000 0.444 8 V N -0.054 119.877 119.914 0.028 0.000 2.427 8 V HA -0.233 3.884 4.120 -0.004 0.000 0.248 8 V C 2.562 178.606 176.094 -0.084 0.000 1.051 8 V CA 2.069 64.360 62.300 -0.014 0.000 1.048 8 V CB -0.821 31.050 31.823 0.082 0.000 0.666 8 V HN 0.512 nan 8.190 nan 0.000 0.456 9 R N -0.257 120.194 120.500 -0.082 0.000 2.115 9 R HA -0.080 4.258 4.340 -0.004 0.000 0.230 9 R C 2.530 178.755 176.300 -0.126 0.000 1.111 9 R CA 1.140 57.195 56.100 -0.076 0.000 0.976 9 R CB -0.263 30.004 30.300 -0.054 0.000 0.870 9 R HN 0.486 nan 8.270 nan 0.000 0.445 10 R N 0.183 120.519 120.500 -0.272 0.000 2.092 10 R HA -0.049 4.288 4.340 -0.004 0.000 0.231 10 R C 2.336 178.397 176.300 -0.397 0.000 1.119 10 R CA 1.208 57.062 56.100 -0.410 0.000 0.970 10 R CB -0.222 29.619 30.300 -0.764 0.000 0.864 10 R HN 0.217 nan 8.270 nan 0.000 0.440 11 M N 0.704 120.031 119.600 -0.456 0.000 2.080 11 M HA -0.188 4.290 4.480 -0.004 0.000 0.260 11 M C 1.984 178.433 176.300 0.249 0.000 1.068 11 M CA 1.765 57.025 55.300 -0.067 0.000 1.109 11 M CB 0.001 32.527 32.600 -0.123 0.000 1.342 11 M HN 0.022 nan 8.290 nan 0.000 0.405 12 V N 0.992 121.004 119.914 0.163 0.000 2.332 12 V HA -0.300 3.818 4.120 -0.004 0.000 0.248 12 V C 2.327 178.556 176.094 0.225 0.000 1.055 12 V CA 2.425 64.868 62.300 0.238 0.000 1.038 12 V CB -1.115 30.759 31.823 0.085 0.000 0.651 12 V HN 0.647 nan 8.190 nan 0.000 0.450 13 E N 0.719 120.986 120.200 0.112 0.000 2.153 13 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 13 E C 2.150 178.825 176.600 0.124 0.000 0.988 13 E CA 1.367 57.823 56.400 0.093 0.000 0.811 13 E CB -0.255 29.466 29.700 0.035 0.000 0.746 13 E HN 0.543 nan 8.360 nan 0.000 0.466 14 A N 0.471 123.383 122.820 0.152 0.000 1.908 14 A HA -0.184 4.133 4.320 -0.004 0.000 0.218 14 A C 1.914 179.523 177.584 0.042 0.000 1.181 14 A CA 1.510 53.624 52.037 0.128 0.000 0.627 14 A CB -1.065 18.097 19.000 0.271 0.000 0.818 14 A HN 0.495 nan 8.150 nan 0.000 0.445 15 Y N 0.528 120.921 120.300 0.155 0.000 2.165 15 Y HA -0.238 4.308 4.550 -0.007 0.000 0.286 15 Y C 2.584 178.540 175.900 0.093 0.000 1.155 15 Y CA 1.566 59.733 58.100 0.112 0.000 1.164 15 Y CB -0.230 38.325 38.460 0.159 0.000 0.978 15 Y HN 0.334 nan 8.280 nan 0.000 0.513 16 N N -0.839 118.005 118.700 0.240 0.000 2.135 16 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 16 N C 1.972 177.540 175.510 0.096 0.000 1.027 16 N CA 2.076 55.215 53.050 0.148 0.000 0.849 16 N CB -0.877 37.676 38.487 0.110 0.000 1.002 16 N HN 0.456 nan 8.380 nan 0.000 0.425 17 T N -3.535 111.067 114.554 0.080 0.000 3.054 17 T HA 0.224 4.572 4.350 -0.004 0.000 0.259 17 T C 1.494 176.219 174.700 0.041 0.000 1.092 17 T CA 0.908 63.039 62.100 0.052 0.000 1.121 17 T CB -0.032 68.863 68.868 0.045 0.000 0.912 17 T HN 0.299 nan 8.240 nan 0.000 0.489 18 G N 1.719 110.544 108.800 0.041 0.000 2.162 18 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.260 18 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.260 18 G C -0.050 174.848 174.900 -0.002 0.000 0.976 18 G CA 0.229 45.334 45.100 0.009 0.000 0.655 18 G HN 0.654 nan 8.290 nan 0.000 0.533 19 K N 0.818 121.229 120.400 0.019 0.000 2.262 19 K HA 0.481 4.798 4.320 -0.004 0.000 0.282 19 K C 0.988 177.612 176.600 0.040 0.000 1.066 19 K CA 0.380 56.682 56.287 0.025 0.000 0.901 19 K CB 0.980 33.501 32.500 0.035 0.000 1.089 19 K HN 0.328 nan 8.250 nan 0.000 0.476 20 T N -1.991 112.575 114.554 0.021 0.000 3.170 20 T HA 0.062 4.410 4.350 -0.004 0.000 0.288 20 T C 0.619 175.326 174.700 0.011 0.000 0.992 20 T CA -0.322 61.795 62.100 0.028 0.000 0.909 20 T CB 0.111 68.965 68.868 -0.024 0.000 1.133 20 T HN 0.246 nan 8.240 nan 0.000 0.530 21 D N 3.354 123.761 120.400 0.012 0.000 2.158 21 D HA -0.114 4.523 4.640 -0.004 0.000 0.197 21 D C 1.562 177.854 176.300 -0.014 0.000 0.995 21 D CA 1.672 55.671 54.000 -0.001 0.000 0.846 21 D CB -0.059 40.745 40.800 0.006 0.000 0.941 21 D HN 0.725 nan 8.370 nan 0.000 0.456 22 D N -0.291 120.110 120.400 0.002 0.000 2.388 22 D HA -0.046 4.591 4.640 -0.004 0.000 0.221 22 D C 1.767 177.988 176.300 -0.132 0.000 1.133 22 D CA 0.054 54.045 54.000 -0.015 0.000 0.831 22 D CB -0.360 40.474 40.800 0.057 0.000 0.962 22 D HN 0.224 nan 8.370 nan 0.000 0.502 23 V N -1.489 118.300 119.914 -0.209 0.000 2.490 23 V HA -0.082 4.036 4.120 -0.004 0.000 0.250 23 V C 2.518 178.212 176.094 -0.667 0.000 1.061 23 V CA 1.325 63.288 62.300 -0.562 0.000 1.064 23 V CB -1.299 30.383 31.823 -0.236 0.000 0.670 23 V HN 0.210 nan 8.190 nan 0.000 0.461 24 A N 0.602 123.217 122.820 -0.341 0.000 2.139 24 A HA -0.240 4.078 4.320 -0.004 0.000 0.221 24 A C 1.793 179.228 177.584 -0.249 0.000 1.159 24 A CA 1.969 53.848 52.037 -0.263 0.000 0.662 24 A CB -0.832 18.078 19.000 -0.151 0.000 0.796 24 A HN 0.608 nan 8.150 nan 0.000 0.463 25 D N -1.533 118.717 120.400 -0.250 0.000 2.178 25 D HA -0.119 4.519 4.640 -0.004 0.000 0.202 25 D C 1.293 177.575 176.300 -0.030 0.000 0.974 25 D CA 1.961 55.908 54.000 -0.088 0.000 0.841 25 D CB -0.187 40.646 40.800 0.054 0.000 0.953 25 D HN 0.887 nan 8.370 nan 0.000 0.478 26 Y N -2.252 117.990 120.300 -0.097 0.000 2.476 26 Y HA 0.352 4.897 4.550 -0.007 0.000 0.261 26 Y C 0.147 175.934 175.900 -0.188 0.000 1.077 26 Y CA -0.700 57.342 58.100 -0.097 0.000 1.240 26 Y CB 0.464 38.875 38.460 -0.081 0.000 1.317 26 Y HN -0.291 nan 8.280 nan 0.000 0.540 27 I N 3.480 123.755 120.570 -0.492 0.000 2.315 27 I HA 0.157 4.324 4.170 -0.004 0.000 0.291 27 I C 0.311 176.317 176.117 -0.185 0.000 1.006 27 I CA -0.658 60.382 61.300 -0.434 0.000 1.265 27 I CB 0.225 37.788 38.000 -0.728 0.000 1.387 27 I HN 0.316 nan 8.210 nan 0.000 0.475 28 H N 9.148 128.157 119.070 -0.102 0.000 2.897 28 H HA 0.061 4.615 4.556 -0.005 0.000 0.347 28 H C -1.438 173.893 175.328 0.005 0.000 1.068 28 H CA -0.680 55.366 56.048 -0.003 0.000 1.426 28 H CB 1.583 31.397 29.762 0.088 0.000 1.410 28 H HN 0.325 nan 8.280 nan 0.000 0.597 29 P HA -0.148 nan 4.420 nan 0.000 0.217 29 P C 0.299 177.715 177.300 0.193 0.000 1.148 29 P CA 1.451 64.580 63.100 0.048 0.000 0.828 29 P CB 0.215 31.891 31.700 -0.040 0.000 0.783 30 E N -1.861 118.595 120.200 0.428 0.000 2.465 30 E HA -0.022 4.325 4.350 -0.004 0.000 0.191 30 E C 0.217 176.759 176.600 -0.098 0.000 1.053 30 E CA -0.663 55.816 56.400 0.133 0.000 0.869 30 E CB -0.486 29.265 29.700 0.085 0.000 0.977 30 E HN 0.282 nan 8.360 nan 0.000 0.483 31 Y N 2.166 122.405 120.300 -0.102 0.000 2.969 31 Y HA -0.053 4.495 4.550 -0.003 0.000 0.339 31 Y C -0.128 175.688 175.900 -0.141 0.000 1.272 31 Y CA 0.267 58.272 58.100 -0.159 0.000 1.577 31 Y CB 0.246 38.671 38.460 -0.058 0.000 1.234 31 Y HN -0.031 nan 8.280 nan 0.000 0.590 32 M N 6.922 126.078 119.600 -0.739 0.000 2.393 32 M HA 0.357 4.834 4.480 -0.004 0.000 0.299 32 M C -2.084 173.649 176.300 -0.945 0.000 1.103 32 M CA -0.935 53.972 55.300 -0.655 0.000 0.910 32 M CB 1.524 33.921 32.600 -0.338 0.000 1.659 32 M HN 0.710 nan 8.290 nan 0.000 0.445 33 N N 5.546 123.845 118.700 -0.669 0.000 2.524 33 N HA 0.499 5.236 4.740 -0.004 0.000 0.261 33 N C -2.400 172.927 175.510 -0.305 0.000 0.998 33 N CA -1.793 50.944 53.050 -0.521 0.000 0.915 33 N CB 2.114 40.381 38.487 -0.366 0.000 1.187 33 N HN 0.420 nan 8.380 nan 0.000 0.507 34 P HA 0.003 nan 4.420 nan 0.000 0.222 34 P C 1.194 178.431 177.300 -0.104 0.000 1.147 34 P CA 0.626 63.643 63.100 -0.137 0.000 0.790 34 P CB 0.149 31.816 31.700 -0.056 0.000 0.780 35 G N 0.427 109.164 108.800 -0.106 0.000 2.498 35 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.219 35 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.219 35 G C 1.236 176.131 174.900 -0.009 0.000 1.119 35 G CA 1.421 46.497 45.100 -0.040 0.000 0.766 35 G HN 0.443 nan 8.290 nan 0.000 0.552 36 T N -1.616 112.924 114.554 -0.023 0.000 3.134 36 T HA 0.344 4.691 4.350 -0.004 0.000 0.260 36 T C 2.030 176.679 174.700 -0.085 0.000 1.027 36 T CA -0.366 61.777 62.100 0.072 0.000 0.913 36 T CB 0.137 69.085 68.868 0.133 0.000 1.046 36 T HN 0.128 nan 8.240 nan 0.000 0.553 37 L N 0.949 122.077 121.223 -0.158 0.000 2.129 37 L HA -0.104 4.234 4.340 -0.004 0.000 0.212 37 L C 2.897 179.608 176.870 -0.264 0.000 1.087 37 L CA 1.731 56.471 54.840 -0.166 0.000 0.757 37 L CB -0.468 41.509 42.059 -0.136 0.000 0.896 37 L HN 0.429 nan 8.230 nan 0.000 0.434 38 E N 0.164 120.054 120.200 -0.516 0.000 2.153 38 E HA -0.216 4.132 4.350 -0.004 0.000 0.194 38 E C 1.808 178.044 176.600 -0.606 0.000 0.988 38 E CA 1.376 57.355 56.400 -0.701 0.000 0.811 38 E CB 0.042 29.052 29.700 -1.149 0.000 0.746 38 E HN 0.571 nan 8.360 nan 0.000 0.466 39 F N -0.852 119.048 119.950 -0.082 0.000 2.717 39 F HA 0.239 4.766 4.527 0.000 0.000 0.295 39 F C 0.914 176.685 175.800 -0.048 0.000 1.117 39 F CA -0.005 57.948 58.000 -0.079 0.000 1.361 39 F CB 1.170 40.075 39.000 -0.158 0.000 1.112 39 F HN -0.167 nan 8.300 nan 0.000 0.594 40 T N -1.129 113.468 114.554 0.072 0.000 2.830 40 T HA 0.257 4.604 4.350 -0.004 0.000 0.322 40 T C 0.170 174.880 174.700 0.016 0.000 1.501 40 T CA -0.183 61.950 62.100 0.056 0.000 1.036 40 T CB 1.252 70.168 68.868 0.079 0.000 1.379 40 T HN -0.049 nan 8.240 nan 0.000 0.493 41 S N 2.557 118.269 115.700 0.019 0.000 2.554 41 S HA 0.388 4.856 4.470 -0.004 0.000 0.226 41 S C 0.707 175.319 174.600 0.020 0.000 0.980 41 S CA -0.530 57.675 58.200 0.009 0.000 0.939 41 S CB -0.511 62.693 63.200 0.006 0.000 0.832 41 S HN 0.624 nan 8.310 nan 0.000 0.486 42 L N 1.685 122.930 121.223 0.035 0.000 2.483 42 L HA 0.386 4.723 4.340 -0.004 0.000 0.275 42 L C 0.897 177.804 176.870 0.060 0.000 1.220 42 L CA -0.080 54.790 54.840 0.050 0.000 0.833 42 L CB 0.230 42.327 42.059 0.063 0.000 1.102 42 L HN 0.244 nan 8.230 nan 0.000 0.490 43 R N -0.189 120.355 120.500 0.074 0.000 2.922 43 R HA 0.677 5.015 4.340 -0.004 0.000 0.256 43 R C -0.031 176.361 176.300 0.152 0.000 1.138 43 R CA -0.138 56.024 56.100 0.102 0.000 0.995 43 R CB 1.680 32.013 30.300 0.054 0.000 1.226 43 R HN 0.830 nan 8.270 nan 0.000 0.481 44 G N 0.821 109.755 108.800 0.223 0.000 2.645 44 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.246 44 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.246 44 G C -1.779 173.166 174.900 0.076 0.000 1.322 44 G CA -0.190 45.010 45.100 0.168 0.000 0.898 44 G HN 0.463 nan 8.290 nan 0.000 0.573 45 P HA -0.045 nan 4.420 nan 0.000 0.218 45 P C 1.394 178.692 177.300 -0.002 0.000 1.148 45 P CA 1.970 65.011 63.100 -0.098 0.000 0.822 45 P CB -0.076 31.543 31.700 -0.136 0.000 0.784 46 E N -0.070 120.142 120.200 0.019 0.000 2.038 46 E HA -0.169 4.178 4.350 -0.004 0.000 0.195 46 E C 2.005 178.641 176.600 0.061 0.000 1.000 46 E CA 0.829 57.247 56.400 0.031 0.000 0.803 46 E CB -1.352 28.366 29.700 0.031 0.000 0.750 46 E HN 0.125 nan 8.360 nan 0.000 0.448 47 L N -0.003 121.291 121.223 0.118 0.000 2.012 47 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 47 L C 2.080 179.058 176.870 0.180 0.000 1.073 47 L CA 1.707 56.651 54.840 0.173 0.000 0.748 47 L CB -0.614 41.610 42.059 0.276 0.000 0.891 47 L HN 0.169 nan 8.230 nan 0.000 0.431 48 F N 0.400 120.343 119.950 -0.011 0.000 2.102 48 F HA -0.118 4.409 4.527 0.000 0.000 0.298 48 F C 2.329 178.074 175.800 -0.092 0.000 1.105 48 F CA 1.554 59.487 58.000 -0.113 0.000 1.239 48 F CB -0.788 37.939 39.000 -0.454 0.000 0.991 48 F HN 0.161 nan 8.300 nan 0.000 0.474 49 A N 0.698 123.435 122.820 -0.139 0.000 1.940 49 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 49 A C 2.408 179.896 177.584 -0.160 0.000 1.176 49 A CA 1.799 53.722 52.037 -0.190 0.000 0.631 49 A CB -1.314 17.648 19.000 -0.064 0.000 0.814 49 A HN 0.623 nan 8.150 nan 0.000 0.446 50 I N -0.329 120.199 120.570 -0.070 0.000 2.252 50 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 50 I C 1.993 178.115 176.117 0.009 0.000 1.102 50 I CA 1.963 63.258 61.300 -0.009 0.000 1.385 50 I CB -0.391 37.630 38.000 0.035 0.000 1.064 50 I HN 0.453 nan 8.210 nan 0.000 0.414 51 N N -0.045 118.634 118.700 -0.035 0.000 2.142 51 N HA -0.160 4.577 4.740 -0.004 0.000 0.186 51 N C 1.856 177.395 175.510 0.048 0.000 1.023 51 N CA 1.317 54.385 53.050 0.031 0.000 0.852 51 N CB 0.031 38.561 38.487 0.071 0.000 0.998 51 N HN 0.183 nan 8.380 nan 0.000 0.424 52 V N 1.635 121.372 119.914 -0.295 0.000 2.287 52 V HA -0.278 3.840 4.120 -0.004 0.000 0.248 52 V C 2.407 178.475 176.094 -0.044 0.000 1.053 52 V CA 2.084 64.198 62.300 -0.310 0.000 1.027 52 V CB -0.899 30.534 31.823 -0.650 0.000 0.646 52 V HN 0.360 nan 8.190 nan 0.000 0.447 53 A N -1.274 121.516 122.820 -0.050 0.000 1.902 53 A HA -0.285 4.032 4.320 -0.004 0.000 0.217 53 A C 1.960 179.559 177.584 0.024 0.000 1.181 53 A CA 1.926 53.957 52.037 -0.010 0.000 0.623 53 A CB -0.949 18.042 19.000 -0.014 0.000 0.818 53 A HN 0.735 nan 8.150 nan 0.000 0.443 54 W N 0.553 121.797 121.300 -0.093 0.000 2.335 54 W HA -0.221 4.443 4.660 0.006 0.000 0.311 54 W C 2.056 178.475 176.519 -0.167 0.000 1.213 54 W CA 2.474 59.742 57.345 -0.129 0.000 1.274 54 W CB -0.297 29.073 29.460 -0.149 0.000 1.148 54 W HN 0.120 nan 8.180 nan 0.000 0.498 55 V N 1.576 121.643 119.914 0.255 0.000 2.287 55 V HA -0.371 3.746 4.120 -0.004 0.000 0.248 55 V C 2.542 178.614 176.094 -0.037 0.000 1.053 55 V CA 2.332 64.715 62.300 0.138 0.000 1.027 55 V CB -0.917 31.171 31.823 0.443 0.000 0.646 55 V HN 0.132 nan 8.190 nan 0.000 0.447 56 K N 0.441 120.849 120.400 0.014 0.000 2.057 56 K HA -0.227 4.091 4.320 -0.004 0.000 0.207 56 K C 2.162 178.703 176.600 -0.098 0.000 1.049 56 K CA 1.793 58.078 56.287 -0.003 0.000 0.931 56 K CB -0.371 32.134 32.500 0.008 0.000 0.714 56 K HN 0.585 nan 8.250 nan 0.000 0.440 57 K N 0.710 120.984 120.400 -0.210 0.000 2.103 57 K HA -0.052 4.265 4.320 -0.004 0.000 0.204 57 K C 1.666 178.043 176.600 -0.370 0.000 1.052 57 K CA 1.531 57.660 56.287 -0.263 0.000 0.945 57 K CB 0.049 32.379 32.500 -0.284 0.000 0.722 57 K HN -0.070 nan 8.250 nan 0.000 0.443 58 T N -0.071 114.081 114.554 -0.670 0.000 3.010 58 T HA 0.080 4.427 4.350 -0.004 0.000 0.252 58 T C 0.616 175.159 174.700 -0.260 0.000 1.047 58 T CA 0.479 62.104 62.100 -0.792 0.000 1.140 58 T CB 0.016 67.729 68.868 -1.925 0.000 0.885 58 T HN 0.121 nan 8.240 nan 0.000 0.464 59 F N 2.594 122.504 119.950 -0.067 0.000 2.639 59 F HA 0.462 4.985 4.527 -0.007 0.000 0.302 59 F C 1.013 176.851 175.800 0.062 0.000 1.097 59 F CA -1.041 57.038 58.000 0.132 0.000 1.294 59 F CB -1.107 38.054 39.000 0.268 0.000 1.027 59 F HN 0.179 nan 8.300 nan 0.000 0.550 60 S N -0.738 115.045 115.700 0.139 0.000 3.461 60 S HA -0.186 4.281 4.470 -0.004 0.000 0.820 60 S C 0.785 175.421 174.600 0.061 0.000 1.142 60 S CA -0.059 58.183 58.200 0.070 0.000 1.078 60 S CB -0.383 62.862 63.200 0.074 0.000 0.674 60 S HN 0.276 nan 8.310 nan 0.000 0.333 61 E N 1.267 121.485 120.200 0.030 0.000 2.265 61 E HA -0.118 4.229 4.350 -0.004 0.000 0.196 61 E C 1.636 178.260 176.600 0.041 0.000 0.996 61 E CA 1.594 58.012 56.400 0.030 0.000 0.832 61 E CB -0.266 29.441 29.700 0.013 0.000 0.756 61 E HN 0.807 nan 8.360 nan 0.000 0.491 62 E N 0.415 120.637 120.200 0.037 0.000 2.502 62 E HA 0.102 4.450 4.350 -0.004 0.000 0.194 62 E C 0.321 176.945 176.600 0.040 0.000 1.062 62 E CA -0.207 56.209 56.400 0.027 0.000 0.867 62 E CB 0.247 29.951 29.700 0.008 0.000 0.888 62 E HN 0.077 nan 8.360 nan 0.000 0.510 63 A N 1.776 124.646 122.820 0.083 0.000 2.540 63 A HA 0.144 4.462 4.320 -0.004 0.000 0.239 63 A C 0.158 177.812 177.584 0.118 0.000 1.061 63 A CA 0.532 52.639 52.037 0.117 0.000 0.758 63 A CB 0.296 19.439 19.000 0.238 0.000 0.991 63 A HN 0.120 nan 8.150 nan 0.000 0.502 64 R N 1.373 121.939 120.500 0.111 0.000 2.604 64 R HA 0.490 4.828 4.340 -0.004 0.000 0.281 64 R C -1.692 174.695 176.300 0.144 0.000 1.020 64 R CA -0.640 55.522 56.100 0.104 0.000 0.899 64 R CB 1.740 32.053 30.300 0.020 0.000 1.205 64 R HN 0.712 nan 8.270 nan 0.000 0.450 65 L N 3.477 124.776 121.223 0.126 0.000 2.280 65 L HA 0.355 4.692 4.340 -0.004 0.000 0.287 65 L C -0.193 176.733 176.870 0.092 0.000 1.023 65 L CA -0.549 54.356 54.840 0.108 0.000 0.819 65 L CB 1.385 43.479 42.059 0.058 0.000 1.212 65 L HN 0.372 nan 8.230 nan 0.000 0.420 66 E N 3.304 123.578 120.200 0.123 0.000 2.216 66 E HA 0.181 4.529 4.350 -0.004 0.000 0.279 66 E C -0.650 175.993 176.600 0.071 0.000 0.997 66 E CA -0.407 56.044 56.400 0.085 0.000 0.817 66 E CB 2.184 31.952 29.700 0.113 0.000 1.096 66 E HN 0.440 nan 8.360 nan 0.000 0.393 67 E N 2.124 122.350 120.200 0.044 0.000 2.229 67 E HA 0.154 4.502 4.350 -0.004 0.000 0.283 67 E C 0.154 176.779 176.600 0.042 0.000 1.030 67 E CA -0.267 56.154 56.400 0.035 0.000 0.836 67 E CB 0.978 30.690 29.700 0.021 0.000 1.068 67 E HN 0.186 nan 8.360 nan 0.000 0.401 68 V N 3.484 123.428 119.914 0.049 0.000 2.436 68 V HA 0.291 4.409 4.120 -0.004 0.000 0.240 68 V C 0.857 176.976 176.094 0.042 0.000 1.040 68 V CA 1.048 63.378 62.300 0.049 0.000 1.052 68 V CB 0.568 32.425 31.823 0.057 0.000 0.707 68 V HN 0.771 nan 8.190 nan 0.000 0.469 69 G N -0.620 108.207 108.800 0.045 0.000 2.667 69 G HA2 0.640 4.598 3.960 -0.004 0.000 0.294 69 G HA3 0.640 4.598 3.960 -0.004 0.000 0.294 69 G C -1.834 173.095 174.900 0.049 0.000 1.467 69 G CA -0.500 44.625 45.100 0.043 0.000 0.852 69 G HN 0.049 nan 8.290 nan 0.000 0.521 70 I N 1.241 121.838 120.570 0.045 0.000 2.534 70 I HA 0.427 4.595 4.170 -0.004 0.000 0.288 70 I C -0.528 175.623 176.117 0.055 0.000 1.077 70 I CA -0.825 60.507 61.300 0.054 0.000 1.051 70 I CB 2.315 40.342 38.000 0.044 0.000 1.234 70 I HN 0.664 nan 8.210 nan 0.000 0.425 71 E N 6.137 126.381 120.200 0.073 0.000 2.359 71 E HA 0.621 4.969 4.350 -0.004 0.000 0.266 71 E C -1.423 175.233 176.600 0.093 0.000 0.920 71 E CA -0.817 55.625 56.400 0.070 0.000 0.788 71 E CB 3.008 32.747 29.700 0.066 0.000 1.279 71 E HN 0.670 nan 8.360 nan 0.000 0.438 72 E N 0.836 121.086 120.200 0.083 0.000 2.367 72 E HA 0.651 4.999 4.350 -0.004 0.000 0.273 72 E C -1.232 175.431 176.600 0.106 0.000 0.903 72 E CA -1.090 55.375 56.400 0.107 0.000 0.764 72 E CB 2.581 32.318 29.700 0.061 0.000 1.252 72 E HN 0.440 nan 8.360 nan 0.000 0.446 73 R N 2.165 122.759 120.500 0.155 0.000 2.531 73 R HA 0.541 4.878 4.340 -0.004 0.000 0.293 73 R C -0.181 176.242 176.300 0.205 0.000 1.124 73 R CA 0.556 56.740 56.100 0.140 0.000 0.945 73 R CB 1.208 31.575 30.300 0.113 0.000 1.195 73 R HN 1.013 nan 8.270 nan 0.000 0.433 74 A N 2.975 125.881 122.820 0.145 0.000 5.391 74 A HA -0.351 3.967 4.320 -0.004 0.000 0.315 74 A C 0.469 178.148 177.584 0.158 0.000 1.874 74 A CA 1.647 53.775 52.037 0.151 0.000 0.714 74 A CB -1.586 17.532 19.000 0.196 0.000 1.335 74 A HN 0.916 nan 8.150 nan 0.000 0.382 75 D N -1.052 119.478 120.400 0.218 0.000 2.324 75 D HA 0.274 4.911 4.640 -0.004 0.000 0.235 75 D C -0.044 176.350 176.300 0.157 0.000 1.095 75 D CA 0.477 54.555 54.000 0.130 0.000 0.871 75 D CB -0.432 40.416 40.800 0.080 0.000 0.906 75 D HN 0.491 nan 8.370 nan 0.000 0.522 76 W N -0.006 121.449 121.300 0.258 0.000 2.666 76 W HA 0.564 5.221 4.660 -0.004 0.000 0.334 76 W C -0.682 175.966 176.519 0.216 0.000 1.051 76 W CA -0.933 56.576 57.345 0.274 0.000 1.224 76 W CB 1.912 31.470 29.460 0.164 0.000 1.405 76 W HN -0.381 nan 8.180 nan 0.000 0.513 77 V N 3.468 123.675 119.914 0.488 0.000 2.656 77 V HA 0.558 4.676 4.120 -0.004 0.000 0.307 77 V C -0.450 175.822 176.094 0.297 0.000 1.051 77 V CA -1.371 61.130 62.300 0.336 0.000 0.893 77 V CB 1.887 33.914 31.823 0.341 0.000 0.999 77 V HN 0.503 nan 8.190 nan 0.000 0.426 78 R N 3.091 123.719 120.500 0.214 0.000 2.439 78 R HA 0.791 5.128 4.340 -0.004 0.000 0.310 78 R C -0.840 175.547 176.300 0.145 0.000 0.955 78 R CA -0.344 55.864 56.100 0.179 0.000 0.853 78 R CB 1.622 32.011 30.300 0.149 0.000 1.171 78 R HN 0.850 nan 8.270 nan 0.000 0.449 79 A N 5.071 127.983 122.820 0.153 0.000 2.318 79 A HA 0.544 4.862 4.320 -0.004 0.000 0.324 79 A C -0.674 176.991 177.584 0.135 0.000 1.170 79 A CA -0.856 51.247 52.037 0.111 0.000 0.810 79 A CB 0.957 19.985 19.000 0.045 0.000 1.198 79 A HN 0.821 nan 8.150 nan 0.000 0.484 80 R N 2.095 122.657 120.500 0.103 0.000 2.246 80 R HA 0.635 4.972 4.340 -0.004 0.000 0.332 80 R C -1.067 175.283 176.300 0.083 0.000 0.974 80 R CA -0.096 56.070 56.100 0.111 0.000 0.837 80 R CB 0.920 31.276 30.300 0.094 0.000 1.145 80 R HN 0.676 nan 8.270 nan 0.000 0.467 81 L N 1.753 123.034 121.223 0.096 0.000 2.303 81 L HA 0.729 5.066 4.340 -0.004 0.000 0.256 81 L C -0.696 176.225 176.870 0.084 0.000 1.034 81 L CA -1.476 53.403 54.840 0.065 0.000 0.832 81 L CB 2.296 44.351 42.059 -0.007 0.000 1.403 81 L HN 0.196 nan 8.230 nan 0.000 0.419 82 V N 1.908 121.875 119.914 0.088 0.000 2.525 82 V HA 0.350 4.468 4.120 -0.004 0.000 0.299 82 V C -0.618 175.522 176.094 0.077 0.000 1.034 82 V CA -0.482 61.851 62.300 0.055 0.000 0.863 82 V CB 2.049 33.907 31.823 0.059 0.000 0.999 82 V HN 0.435 nan 8.190 nan 0.000 0.423 83 L N 5.775 126.993 121.223 -0.007 0.000 2.305 83 L HA 0.575 4.913 4.340 -0.004 0.000 0.281 83 L C -1.144 175.611 176.870 -0.191 0.000 1.085 83 L CA 0.277 55.125 54.840 0.012 0.000 0.813 83 L CB 0.523 42.616 42.059 0.057 0.000 1.157 83 L HN 0.567 nan 8.230 nan 0.000 0.436 84 Y N 3.852 124.032 120.300 -0.200 0.000 2.409 84 Y HA 0.783 5.329 4.550 -0.005 0.000 0.343 84 Y C 0.630 176.206 175.900 -0.539 0.000 0.973 84 Y CA -0.124 57.746 58.100 -0.383 0.000 1.064 84 Y CB 2.248 40.579 38.460 -0.215 0.000 1.207 84 Y HN 0.785 nan 8.280 nan 0.000 0.452 85 G N 2.000 110.255 108.800 -0.908 0.000 2.619 85 G HA2 0.579 4.537 3.960 -0.004 0.000 0.305 85 G HA3 0.579 4.537 3.960 -0.004 0.000 0.305 85 G C -2.196 172.393 174.900 -0.518 0.000 1.330 85 G CA -1.131 43.581 45.100 -0.647 0.000 0.789 85 G HN 0.495 nan 8.290 nan 0.000 0.487 86 R N -0.297 120.197 120.500 -0.009 0.000 2.575 86 R HA 0.368 4.705 4.340 -0.004 0.000 0.293 86 R C -1.000 175.572 176.300 0.455 0.000 0.983 86 R CA -0.712 55.507 56.100 0.199 0.000 0.887 86 R CB 1.281 31.646 30.300 0.109 0.000 1.184 86 R HN 0.759 nan 8.270 nan 0.000 0.445 87 H N 5.068 124.381 119.070 0.405 0.000 3.157 87 H HA 0.140 4.693 4.556 -0.005 0.000 0.260 87 H C 0.510 175.955 175.328 0.196 0.000 1.232 87 H CA -0.120 56.150 56.048 0.370 0.000 1.488 87 H CB 0.664 30.573 29.762 0.245 0.000 1.548 87 H HN 0.462 nan 8.280 nan 0.000 0.487 88 V N 1.867 121.850 119.914 0.115 0.000 3.477 88 V HA 0.487 4.604 4.120 -0.004 0.000 0.297 88 V C 0.805 176.829 176.094 -0.118 0.000 1.433 88 V CA 0.323 62.593 62.300 -0.049 0.000 1.052 88 V CB 0.616 32.442 31.823 0.005 0.000 0.895 88 V HN 0.621 nan 8.190 nan 0.000 0.438 89 G N -0.116 108.616 108.800 -0.113 0.000 2.569 89 G HA2 0.573 4.530 3.960 -0.004 0.000 0.300 89 G HA3 0.573 4.530 3.960 -0.004 0.000 0.300 89 G C -1.197 173.681 174.900 -0.037 0.000 1.269 89 G CA -0.721 44.295 45.100 -0.141 0.000 0.959 89 G HN 0.211 nan 8.290 nan 0.000 0.478 90 E N -0.245 119.950 120.200 -0.007 0.000 2.442 90 E HA 0.346 4.694 4.350 -0.004 0.000 0.262 90 E C 0.174 176.890 176.600 0.193 0.000 1.004 90 E CA 0.277 56.744 56.400 0.111 0.000 0.928 90 E CB 0.441 30.191 29.700 0.083 0.000 0.937 90 E HN 0.541 nan 8.360 nan 0.000 0.446 91 M N 3.660 123.432 119.600 0.287 0.000 2.284 91 M HA 0.275 4.753 4.480 -0.004 0.000 0.281 91 M C -0.626 175.805 176.300 0.218 0.000 1.083 91 M CA -0.809 54.672 55.300 0.300 0.000 0.965 91 M CB 1.849 34.662 32.600 0.355 0.000 1.717 91 M HN 0.566 nan 8.290 nan 0.000 0.479 92 V N 1.685 121.711 119.914 0.187 0.000 5.257 92 V HA -0.143 3.974 4.120 -0.004 0.000 0.265 92 V C 0.836 177.021 176.094 0.151 0.000 0.646 92 V CA 1.608 64.019 62.300 0.185 0.000 0.650 92 V CB -2.850 29.067 31.823 0.156 0.000 0.424 92 V HN 2.399 nan 8.190 nan 0.000 0.862 93 G N -0.359 108.538 108.800 0.160 0.000 2.155 93 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.257 93 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.257 93 G C -0.048 174.945 174.900 0.154 0.000 0.983 93 G CA 0.552 45.738 45.100 0.143 0.000 0.676 93 G HN 1.248 nan 8.290 nan 0.000 0.528 94 M N 0.895 120.605 119.600 0.183 0.000 2.238 94 M HA 0.642 5.120 4.480 -0.004 0.000 0.350 94 M C 0.747 177.181 176.300 0.224 0.000 1.138 94 M CA -0.151 55.278 55.300 0.215 0.000 1.040 94 M CB 1.807 34.556 32.600 0.248 0.000 1.639 94 M HN 0.398 nan 8.290 nan 0.000 0.451 95 A N 4.615 127.535 122.820 0.166 0.000 2.466 95 A HA 0.437 4.755 4.320 -0.004 0.000 0.238 95 A C -2.362 175.236 177.584 0.023 0.000 1.074 95 A CA -1.098 50.994 52.037 0.091 0.000 0.774 95 A CB -0.761 18.277 19.000 0.064 0.000 1.015 95 A HN 0.477 nan 8.150 nan 0.000 0.498 96 P HA 0.016 nan 4.420 nan 0.000 0.262 96 P C 0.855 177.971 177.300 -0.307 0.000 1.182 96 P CA 0.846 63.629 63.100 -0.528 0.000 0.761 96 P CB 0.414 31.940 31.700 -0.290 0.000 0.795 97 T N -0.722 113.635 114.554 -0.328 0.000 3.044 97 T HA 0.216 4.563 4.350 -0.004 0.000 0.250 97 T C 1.477 176.187 174.700 0.016 0.000 1.081 97 T CA 0.477 62.586 62.100 0.015 0.000 1.040 97 T CB -0.638 68.361 68.868 0.217 0.000 0.962 97 T HN 0.583 nan 8.240 nan 0.000 0.506 98 G N 2.205 110.989 108.800 -0.028 0.000 2.166 98 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 98 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 98 G C 0.165 175.123 174.900 0.096 0.000 0.986 98 G CA -0.104 45.014 45.100 0.030 0.000 0.683 98 G HN 0.597 nan 8.290 nan 0.000 0.527 99 R N -0.044 120.554 120.500 0.164 0.000 2.265 99 R HA 0.431 4.768 4.340 -0.004 0.000 0.314 99 R C 1.049 177.495 176.300 0.243 0.000 1.053 99 R CA -0.606 55.600 56.100 0.177 0.000 0.931 99 R CB 0.746 31.147 30.300 0.169 0.000 1.024 99 R HN 0.315 nan 8.270 nan 0.000 0.457 100 L N 4.656 125.967 121.223 0.147 0.000 2.483 100 L HA 0.156 4.494 4.340 -0.004 0.000 0.276 100 L C 0.175 177.143 176.870 0.164 0.000 1.213 100 L CA 0.546 55.440 54.840 0.089 0.000 0.843 100 L CB -0.121 41.956 42.059 0.030 0.000 1.107 100 L HN 0.534 nan 8.230 nan 0.000 0.487 101 F N 0.301 120.221 119.950 -0.051 0.000 2.693 101 F HA 0.715 5.239 4.527 -0.005 0.000 0.309 101 F C -0.743 174.941 175.800 -0.193 0.000 1.129 101 F CA -0.875 57.054 58.000 -0.118 0.000 0.948 101 F CB 1.800 40.706 39.000 -0.157 0.000 1.315 101 F HN 0.283 nan 8.300 nan 0.000 0.447 102 S N 0.496 116.112 115.700 -0.140 0.000 2.546 102 S HA 0.852 5.320 4.470 -0.004 0.000 0.272 102 S C -1.024 173.461 174.600 -0.192 0.000 1.140 102 S CA 0.094 58.034 58.200 -0.433 0.000 0.920 102 S CB 1.503 64.198 63.200 -0.841 0.000 1.083 102 S HN 1.755 nan 8.310 nan 0.000 0.476 103 G N 2.663 111.353 108.800 -0.183 0.000 2.753 103 G HA2 0.516 4.473 3.960 -0.004 0.000 0.297 103 G HA3 0.516 4.473 3.960 -0.004 0.000 0.297 103 G C -1.487 173.366 174.900 -0.079 0.000 1.430 103 G CA -0.692 44.352 45.100 -0.092 0.000 1.040 103 G HN 0.689 nan 8.290 nan 0.000 0.530 104 E N 0.523 120.696 120.200 -0.045 0.000 2.418 104 E HA 0.271 4.618 4.350 -0.004 0.000 0.261 104 E C -0.141 176.481 176.600 0.036 0.000 1.070 104 E CA 0.373 56.777 56.400 0.007 0.000 0.931 104 E CB 0.759 30.473 29.700 0.023 0.000 0.954 104 E HN 0.430 nan 8.360 nan 0.000 0.439 105 Q N 1.449 121.308 119.800 0.099 0.000 2.389 105 Q HA 0.451 4.789 4.340 -0.004 0.000 0.277 105 Q C -0.936 175.210 176.000 0.244 0.000 1.082 105 Q CA -0.826 55.072 55.803 0.157 0.000 0.810 105 Q CB 2.137 31.015 28.738 0.233 0.000 1.374 105 Q HN 0.378 nan 8.270 nan 0.000 0.422 106 I N 2.210 122.929 120.570 0.249 0.000 2.378 106 I HA 0.360 4.528 4.170 -0.004 0.000 0.291 106 I C -0.297 175.898 176.117 0.129 0.000 0.992 106 I CA -0.354 61.105 61.300 0.266 0.000 1.154 106 I CB 1.184 39.397 38.000 0.354 0.000 1.315 106 I HN 0.538 nan 8.210 nan 0.000 0.448 107 H N 6.104 125.207 119.070 0.055 0.000 2.495 107 H HA 0.462 5.015 4.556 -0.005 0.000 0.348 107 H C -1.101 174.257 175.328 0.049 0.000 1.113 107 H CA -0.977 55.106 56.048 0.058 0.000 1.195 107 H CB 3.065 32.925 29.762 0.164 0.000 1.521 107 H HN 0.193 nan 8.280 nan 0.000 0.509 108 L N 4.526 125.821 121.223 0.120 0.000 2.325 108 L HA 0.275 4.612 4.340 -0.004 0.000 0.281 108 L C -0.880 176.185 176.870 0.325 0.000 1.004 108 L CA -0.569 54.393 54.840 0.205 0.000 0.823 108 L CB 1.402 43.513 42.059 0.087 0.000 1.236 108 L HN 0.431 nan 8.230 nan 0.000 0.415 109 L N 3.507 124.926 121.223 0.326 0.000 2.356 109 L HA 0.402 4.739 4.340 -0.004 0.000 0.277 109 L C -0.530 176.385 176.870 0.075 0.000 0.996 109 L CA -0.690 54.237 54.840 0.144 0.000 0.822 109 L CB 1.382 43.424 42.059 -0.028 0.000 1.256 109 L HN 0.558 nan 8.230 nan 0.000 0.413 110 H N 3.045 121.891 119.070 -0.375 0.000 2.519 110 H HA 0.486 5.040 4.556 -0.004 0.000 0.316 110 H C -1.121 173.918 175.328 -0.482 0.000 1.065 110 H CA -0.492 55.030 56.048 -0.877 0.000 1.264 110 H CB 0.680 29.633 29.762 -1.349 0.000 1.413 110 H HN 0.237 nan 8.280 nan 0.000 0.465 111 F N 4.407 124.011 119.950 -0.576 0.000 2.396 111 F HA 0.403 4.927 4.527 -0.005 0.000 0.343 111 F C -0.113 175.283 175.800 -0.673 0.000 1.104 111 F CA -0.280 57.462 58.000 -0.431 0.000 1.161 111 F CB 1.056 39.925 39.000 -0.218 0.000 1.146 111 F HN 0.237 nan 8.300 nan 0.000 0.522 112 V N 2.770 122.512 119.914 -0.285 0.000 2.686 112 V HA 0.255 4.373 4.120 -0.004 0.000 0.306 112 V C -0.658 175.449 176.094 0.022 0.000 1.065 112 V CA -1.284 60.827 62.300 -0.314 0.000 0.894 112 V CB 1.814 33.184 31.823 -0.755 0.000 1.004 112 V HN 0.808 nan 8.190 nan 0.000 0.424 113 D N 3.404 123.820 120.400 0.027 0.000 2.837 113 D HA -0.202 4.436 4.640 -0.004 0.000 0.230 113 D C 1.269 177.628 176.300 0.099 0.000 1.152 113 D CA 1.714 55.764 54.000 0.082 0.000 0.736 113 D CB -1.117 39.770 40.800 0.145 0.000 1.084 113 D HN 1.612 nan 8.370 nan 0.000 0.429 114 G N -0.617 108.255 108.800 0.119 0.000 2.162 114 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.260 114 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.260 114 G C 0.252 175.329 174.900 0.295 0.000 0.976 114 G CA 0.944 46.136 45.100 0.153 0.000 0.655 114 G HN 0.514 nan 8.290 nan 0.000 0.533 115 K N -0.674 119.911 120.400 0.308 0.000 2.443 115 K HA 0.641 4.958 4.320 -0.004 0.000 0.251 115 K C 0.187 176.763 176.600 -0.040 0.000 0.972 115 K CA -1.212 55.204 56.287 0.216 0.000 0.833 115 K CB 1.869 34.446 32.500 0.128 0.000 1.317 115 K HN 0.109 nan 8.250 nan 0.000 0.441 116 I N 3.094 123.474 120.570 -0.316 0.000 2.581 116 I HA -0.086 4.081 4.170 -0.004 0.000 0.285 116 I C 1.406 177.491 176.117 -0.053 0.000 1.129 116 I CA 0.439 61.418 61.300 -0.535 0.000 1.397 116 I CB 0.101 37.823 38.000 -0.464 0.000 1.399 116 I HN 0.690 nan 8.210 nan 0.000 0.537 117 H N 6.546 125.472 119.070 -0.240 0.000 2.545 117 H HA 0.171 4.725 4.556 -0.004 0.000 0.283 117 H C -0.144 175.121 175.328 -0.106 0.000 0.997 117 H CA 0.354 56.282 56.048 -0.199 0.000 1.269 117 H CB 0.897 30.386 29.762 -0.455 0.000 1.451 117 H HN 0.582 nan 8.280 nan 0.000 0.508 118 H N -0.176 118.816 119.070 -0.129 0.000 2.717 118 H HA 0.249 4.803 4.556 -0.003 0.000 0.366 118 H C -1.536 173.773 175.328 -0.033 0.000 1.132 118 H CA -0.432 55.535 56.048 -0.136 0.000 1.180 118 H CB 1.561 31.330 29.762 0.012 0.000 1.678 118 H HN 0.447 nan 8.280 nan 0.000 0.537 119 H N 4.645 123.380 119.070 -0.558 0.000 3.108 119 H HA 0.297 4.850 4.556 -0.006 0.000 0.329 119 H C -1.071 174.070 175.328 -0.311 0.000 0.978 119 H CA -0.690 55.215 56.048 -0.238 0.000 1.413 119 H CB 1.230 30.950 29.762 -0.070 0.000 1.670 119 H HN 0.554 nan 8.280 nan 0.000 0.512 120 R N 4.441 124.943 120.500 0.003 0.000 2.445 120 R HA 0.204 4.541 4.340 -0.004 0.000 0.308 120 R C -1.447 174.611 176.300 -0.404 0.000 0.961 120 R CA -0.627 55.319 56.100 -0.256 0.000 0.862 120 R CB 1.072 31.241 30.300 -0.218 0.000 1.144 120 R HN 0.759 nan 8.270 nan 0.000 0.447 121 D N 3.603 123.673 120.400 -0.550 0.000 2.738 121 D HA 0.182 4.819 4.640 -0.004 0.000 0.237 121 D C -1.087 174.974 176.300 -0.399 0.000 1.123 121 D CA -0.552 53.054 54.000 -0.657 0.000 0.856 121 D CB 1.136 41.364 40.800 -0.954 0.000 1.552 121 D HN 0.441 nan 8.370 nan 0.000 0.480 122 W N 2.329 123.504 121.300 -0.210 0.000 2.363 122 W HA 0.325 4.983 4.660 -0.004 0.000 0.314 122 W C -2.482 173.897 176.519 -0.232 0.000 0.994 122 W CA -2.226 55.037 57.345 -0.137 0.000 1.449 122 W CB 0.865 30.300 29.460 -0.041 0.000 1.248 122 W HN 0.168 nan 8.180 nan 0.000 0.409 123 P HA -0.060 nan 4.420 nan 0.000 0.271 123 P C 0.174 177.254 177.300 -0.366 0.000 1.233 123 P CA 0.111 62.972 63.100 -0.399 0.000 0.789 123 P CB 1.034 32.248 31.700 -0.809 0.000 0.951 124 D N 0.608 120.878 120.400 -0.217 0.000 2.551 124 D HA 0.039 4.676 4.640 -0.004 0.000 0.223 124 D C 0.529 176.757 176.300 -0.120 0.000 1.144 124 D CA 0.056 53.984 54.000 -0.119 0.000 1.025 124 D CB -0.735 40.032 40.800 -0.055 0.000 1.085 124 D HN 0.255 nan 8.370 nan 0.000 0.506 125 Y N 1.163 121.450 120.300 -0.022 0.000 2.097 125 Y HA -0.245 4.303 4.550 -0.004 0.000 0.282 125 Y C 2.415 178.295 175.900 -0.034 0.000 1.152 125 Y CA 1.235 59.307 58.100 -0.047 0.000 1.136 125 Y CB -0.059 38.358 38.460 -0.071 0.000 0.975 125 Y HN 0.365 nan 8.280 nan 0.000 0.498 126 Q N -0.552 119.331 119.800 0.138 0.000 2.084 126 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 126 Q C 2.653 178.709 176.000 0.094 0.000 0.978 126 Q CA 1.239 57.103 55.803 0.102 0.000 0.844 126 Q CB -0.593 28.175 28.738 0.051 0.000 0.898 126 Q HN 0.607 nan 8.270 nan 0.000 0.426 127 G N 0.101 108.927 108.800 0.043 0.000 2.440 127 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 127 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 127 G C 1.392 176.298 174.900 0.010 0.000 1.154 127 G CA 1.396 46.506 45.100 0.017 0.000 0.767 127 G HN 0.263 nan 8.290 nan 0.000 0.552 128 T N -0.334 114.215 114.554 -0.009 0.000 2.777 128 T HA -0.111 4.237 4.350 -0.004 0.000 0.266 128 T C 1.980 176.647 174.700 -0.054 0.000 1.040 128 T CA 1.138 63.190 62.100 -0.081 0.000 1.141 128 T CB -0.314 68.412 68.868 -0.237 0.000 0.868 128 T HN 0.295 nan 8.240 nan 0.000 0.444 129 Y N 2.385 122.613 120.300 -0.120 0.000 2.165 129 Y HA -0.172 4.375 4.550 -0.005 0.000 0.286 129 Y C 2.445 178.297 175.900 -0.079 0.000 1.155 129 Y CA 1.283 59.320 58.100 -0.106 0.000 1.164 129 Y CB -0.238 38.173 38.460 -0.082 0.000 0.978 129 Y HN 0.053 nan 8.280 nan 0.000 0.513 130 R N -0.291 120.175 120.500 -0.058 0.000 2.083 130 R HA -0.225 4.112 4.340 -0.004 0.000 0.237 130 R C 2.253 178.488 176.300 -0.108 0.000 1.137 130 R CA 2.039 58.071 56.100 -0.113 0.000 0.951 130 R CB -0.470 29.811 30.300 -0.032 0.000 0.851 130 R HN 0.498 nan 8.270 nan 0.000 0.434 131 Q N 0.366 120.134 119.800 -0.053 0.000 2.291 131 Q HA -0.068 4.270 4.340 -0.004 0.000 0.205 131 Q C 1.787 177.781 176.000 -0.011 0.000 0.970 131 Q CA 0.838 56.636 55.803 -0.010 0.000 0.876 131 Q CB 0.056 28.823 28.738 0.048 0.000 0.935 131 Q HN 0.375 nan 8.270 nan 0.000 0.455 132 L N -0.630 120.548 121.223 -0.075 0.000 2.599 132 L HA 0.114 4.452 4.340 -0.004 0.000 0.230 132 L C 1.058 177.872 176.870 -0.095 0.000 1.141 132 L CA 0.350 55.156 54.840 -0.057 0.000 0.877 132 L CB -0.256 41.744 42.059 -0.098 0.000 1.009 132 L HN 0.377 nan 8.230 nan 0.000 0.447 133 G N 0.386 109.099 108.800 -0.145 0.000 2.143 133 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.248 133 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.248 133 G C 0.223 174.952 174.900 -0.285 0.000 0.991 133 G CA 0.177 45.188 45.100 -0.148 0.000 0.689 133 G HN 0.582 nan 8.290 nan 0.000 0.522 134 E N -1.280 118.543 120.200 -0.628 0.000 2.230 134 E HA -0.174 4.174 4.350 -0.004 0.000 0.206 134 E C -1.819 174.406 176.600 -0.625 0.000 1.309 134 E CA 0.676 56.363 56.400 -1.187 0.000 0.697 134 E CB -1.139 28.124 29.700 -0.729 0.000 1.146 134 E HN 0.653 nan 8.360 nan 0.000 0.363 135 P HA 0.008 nan 4.420 nan 0.000 0.271 135 P C -0.266 177.083 177.300 0.082 0.000 1.218 135 P CA 0.153 63.260 63.100 0.012 0.000 0.780 135 P CB 0.448 32.219 31.700 0.118 0.000 0.901 136 W N 3.075 124.446 121.300 0.118 0.000 2.315 136 W HA 0.297 4.954 4.660 -0.005 0.000 0.316 136 W C -1.463 175.124 176.519 0.114 0.000 1.211 136 W CA -1.551 55.868 57.345 0.123 0.000 1.201 136 W CB -0.469 29.039 29.460 0.080 0.000 1.184 136 W HN 0.318 nan 8.180 nan 0.000 0.544 137 P HA -0.034 nan 4.420 nan 0.000 0.268 137 P C 0.180 177.605 177.300 0.208 0.000 1.205 137 P CA 0.231 63.461 63.100 0.217 0.000 0.771 137 P CB 0.864 32.657 31.700 0.156 0.000 0.858 138 E N 0.297 120.594 120.200 0.161 0.000 2.447 138 E HA 0.095 4.443 4.350 -0.004 0.000 0.195 138 E C 0.198 176.866 176.600 0.113 0.000 1.028 138 E CA -0.119 56.358 56.400 0.128 0.000 0.876 138 E CB 0.317 30.084 29.700 0.111 0.000 0.885 138 E HN 0.395 nan 8.360 nan 0.000 0.500 139 T N 0.061 114.683 114.554 0.114 0.000 2.893 139 T HA 0.060 4.408 4.350 -0.004 0.000 0.337 139 T C -0.779 173.952 174.700 0.052 0.000 1.587 139 T CA -0.465 61.697 62.100 0.103 0.000 1.066 139 T CB 1.777 70.733 68.868 0.147 0.000 1.414 139 T HN 0.269 nan 8.240 nan 0.000 0.488 140 E N 1.586 121.752 120.200 -0.056 0.000 2.472 140 E HA 0.156 4.503 4.350 -0.004 0.000 0.196 140 E C 0.601 177.057 176.600 -0.240 0.000 1.033 140 E CA 0.030 56.330 56.400 -0.167 0.000 0.886 140 E CB 0.105 29.658 29.700 -0.246 0.000 0.944 140 E HN 0.626 nan 8.360 nan 0.000 0.492 141 H N 0.856 119.964 119.070 0.063 0.000 3.589 141 H HA 0.322 4.876 4.556 -0.005 0.000 0.123 141 H C 1.678 177.058 175.328 0.087 0.000 1.577 141 H CA -0.129 55.958 56.048 0.065 0.000 1.565 141 H CB 0.060 29.853 29.762 0.051 0.000 0.742 141 H HN -0.016 nan 8.280 nan 0.000 0.706 142 R N 0.906 121.556 120.500 0.250 0.000 2.057 142 R HA 0.080 4.417 4.340 -0.004 0.000 0.224 142 R C 1.592 177.977 176.300 0.141 0.000 1.136 142 R CA 0.096 56.297 56.100 0.169 0.000 0.968 142 R CB -0.533 29.844 30.300 0.128 0.000 0.863 142 R HN 0.305 nan 8.270 nan 0.000 0.433 143 R N 0.000 120.573 120.500 0.122 0.000 2.786 143 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 143 R CA 0.000 56.173 56.100 0.122 0.000 0.921 143 R CB 0.000 30.356 30.300 0.093 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535