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 2gqq_1_B DATA FIRST_RESID 12 DATA SEQUENCE LDRIDRNILN ELQKDGRISN VELSKRVGLS PTPCLERVRR LERQGFIQGY DATA SEQUENCE TALLNPHYLD ASLLVFVEIT LNRGAPDVFE QFNTAVQKLE EIQECHLVSG DATA SEQUENCE DFDYLLKTRV PDMSAYRKLL GETLLRLPGV NDTRTYVVME EVKQSNRLVI DATA SEQUENCE K 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.945 176.870 0.124 0.000 1.165 12 L CA 0.000 55.007 54.840 0.278 0.000 0.813 12 L CB 0.000 42.174 42.059 0.191 0.000 0.961 13 D N 0.018 120.459 120.400 0.068 0.000 2.414 13 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 13 D C 1.492 177.783 176.300 -0.015 0.000 1.129 13 D CA 0.191 54.203 54.000 0.020 0.000 0.885 13 D CB 1.102 41.906 40.800 0.007 0.000 1.198 13 D HN 0.346 nan 8.370 nan 0.000 0.437 14 R N 3.566 124.060 120.500 -0.009 0.000 2.066 14 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 14 R C 2.141 178.417 176.300 -0.040 0.000 1.131 14 R CA 1.642 57.729 56.100 -0.022 0.000 0.955 14 R CB -1.187 29.108 30.300 -0.008 0.000 0.851 14 R HN 0.633 nan 8.270 nan 0.000 0.432 15 I N 1.324 121.874 120.570 -0.032 0.000 2.399 15 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 15 I C 1.738 177.822 176.117 -0.055 0.000 1.146 15 I CA 2.375 63.654 61.300 -0.035 0.000 1.412 15 I CB -0.910 37.076 38.000 -0.023 0.000 1.076 15 I HN 0.205 nan 8.210 nan 0.000 0.432 16 D N 0.009 120.360 120.400 -0.081 0.000 2.178 16 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 16 D C 2.233 178.439 176.300 -0.156 0.000 0.974 16 D CA 1.075 55.001 54.000 -0.123 0.000 0.841 16 D CB -0.404 40.290 40.800 -0.177 0.000 0.953 16 D HN 0.630 nan 8.370 nan 0.000 0.478 17 R N 0.523 120.932 120.500 -0.152 0.000 2.174 17 R HA -0.222 4.118 4.340 -0.000 0.000 0.253 17 R C 2.296 178.539 176.300 -0.094 0.000 1.165 17 R CA 1.655 57.671 56.100 -0.139 0.000 0.984 17 R CB -1.140 29.108 30.300 -0.088 0.000 0.873 17 R HN 0.343 nan 8.270 nan 0.000 0.456 18 N N 1.189 119.847 118.700 -0.070 0.000 2.142 18 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 18 N C 2.201 177.684 175.510 -0.045 0.000 1.023 18 N CA 1.684 54.707 53.050 -0.046 0.000 0.852 18 N CB -0.916 37.550 38.487 -0.034 0.000 0.998 18 N HN 0.269 nan 8.380 nan 0.000 0.424 19 I N -0.252 120.284 120.570 -0.057 0.000 2.614 19 I HA 0.283 4.453 4.170 -0.000 0.000 0.258 19 I C 2.438 178.526 176.117 -0.048 0.000 1.189 19 I CA 0.905 62.179 61.300 -0.043 0.000 1.462 19 I CB -1.061 36.911 38.000 -0.047 0.000 1.092 19 I HN 0.533 nan 8.210 nan 0.000 0.442 20 L N -0.392 120.778 121.223 -0.089 0.000 2.102 20 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 20 L C 2.583 179.427 176.870 -0.044 0.000 1.076 20 L CA 1.837 56.621 54.840 -0.093 0.000 0.761 20 L CB -0.624 41.331 42.059 -0.173 0.000 0.921 20 L HN 0.596 nan 8.230 nan 0.000 0.444 21 N N 0.028 118.703 118.700 -0.040 0.000 2.058 21 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 21 N C 1.821 177.328 175.510 -0.005 0.000 1.037 21 N CA 1.352 54.390 53.050 -0.020 0.000 0.848 21 N CB 0.098 38.573 38.487 -0.020 0.000 1.021 21 N HN 0.136 nan 8.380 nan 0.000 0.422 22 E N 0.040 120.238 120.200 -0.005 0.000 2.085 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 22 E C 2.383 178.998 176.600 0.025 0.000 0.994 22 E CA 1.356 57.760 56.400 0.007 0.000 0.801 22 E CB -0.926 28.775 29.700 0.003 0.000 0.743 22 E HN 0.514 nan 8.360 nan 0.000 0.453 23 L N 1.761 123.005 121.223 0.036 0.000 2.042 23 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 23 L C 2.505 179.427 176.870 0.087 0.000 1.076 23 L CA 2.645 57.537 54.840 0.086 0.000 0.749 23 L CB -1.977 40.154 42.059 0.120 0.000 0.893 23 L HN 0.305 nan 8.230 nan 0.000 0.432 24 Q N -0.572 119.254 119.800 0.042 0.000 2.472 24 Q HA 0.020 4.360 4.340 -0.000 0.000 0.208 24 Q C 2.006 178.024 176.000 0.029 0.000 0.958 24 Q CA 1.273 57.093 55.803 0.029 0.000 0.932 24 Q CB -0.412 28.329 28.738 0.004 0.000 1.007 24 Q HN 0.643 nan 8.270 nan 0.000 0.508 25 K N 1.277 121.694 120.400 0.027 0.000 2.186 25 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 25 K C 0.720 177.335 176.600 0.025 0.000 1.052 25 K CA 1.478 57.777 56.287 0.020 0.000 0.965 25 K CB -0.482 32.026 32.500 0.013 0.000 0.746 25 K HN 0.600 nan 8.250 nan 0.000 0.457 26 D N -0.845 119.577 120.400 0.036 0.000 2.351 26 D HA 0.470 5.110 4.640 -0.000 0.000 0.235 26 D C 0.804 177.137 176.300 0.054 0.000 1.331 26 D CA 0.104 54.125 54.000 0.035 0.000 0.959 26 D CB 0.257 41.069 40.800 0.020 0.000 1.432 26 D HN 0.337 nan 8.370 nan 0.000 0.544 27 G N -0.379 108.470 108.800 0.083 0.000 2.498 27 G HA2 0.220 4.180 3.960 -0.000 0.000 0.219 27 G HA3 0.220 4.180 3.960 -0.000 0.000 0.219 27 G C 1.568 176.486 174.900 0.030 0.000 1.119 27 G CA 1.328 46.504 45.100 0.126 0.000 0.766 27 G HN 1.114 nan 8.290 nan 0.000 0.552 28 R N -0.391 120.119 120.500 0.016 0.000 4.263 28 R HA 0.672 5.012 4.340 -0.000 0.000 0.248 28 R C 0.331 176.622 176.300 -0.015 0.000 1.796 28 R CA 0.480 56.574 56.100 -0.010 0.000 1.518 28 R CB -1.270 29.029 30.300 -0.002 0.000 1.342 28 R HN 0.814 nan 8.270 nan 0.000 0.706 29 I N -0.120 120.438 120.570 -0.020 0.000 2.420 29 I HA 0.846 5.016 4.170 -0.000 0.000 0.282 29 I C 0.689 176.785 176.117 -0.036 0.000 1.019 29 I CA -0.822 60.468 61.300 -0.018 0.000 1.130 29 I CB 0.609 38.609 38.000 -0.001 0.000 1.262 29 I HN 0.731 nan 8.210 nan 0.000 0.454 30 S N 2.997 118.674 115.700 -0.038 0.000 2.655 30 S HA 0.563 5.033 4.470 -0.000 0.000 0.265 30 S C 1.700 176.282 174.600 -0.031 0.000 1.240 30 S CA 0.198 58.371 58.200 -0.045 0.000 0.986 30 S CB -0.119 63.057 63.200 -0.040 0.000 0.985 30 S HN 2.043 nan 8.310 nan 0.000 0.562 31 N N -0.310 118.372 118.700 -0.030 0.000 2.247 31 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 31 N C 1.952 177.453 175.510 -0.015 0.000 1.009 31 N CA 2.681 55.719 53.050 -0.020 0.000 0.872 31 N CB -1.411 37.065 38.487 -0.018 0.000 0.980 31 N HN 1.240 nan 8.380 nan 0.000 0.436 32 V N -1.708 118.197 119.914 -0.016 0.000 2.219 32 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 32 V C 2.100 178.188 176.094 -0.010 0.000 1.053 32 V CA 2.742 65.035 62.300 -0.012 0.000 1.009 32 V CB -0.899 30.916 31.823 -0.013 0.000 0.636 32 V HN 0.587 nan 8.190 nan 0.000 0.445 33 E N 0.430 120.624 120.200 -0.010 0.000 2.251 33 E HA 0.210 4.560 4.350 -0.000 0.000 0.194 33 E C 2.129 178.725 176.600 -0.006 0.000 0.964 33 E CA 1.251 57.647 56.400 -0.007 0.000 0.868 33 E CB 0.066 29.762 29.700 -0.006 0.000 0.828 33 E HN 0.597 nan 8.360 nan 0.000 0.481 34 L N 0.517 121.735 121.223 -0.008 0.000 1.976 34 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 34 L C 2.368 179.235 176.870 -0.005 0.000 1.071 34 L CA 2.499 57.336 54.840 -0.004 0.000 0.746 34 L CB -2.108 39.948 42.059 -0.005 0.000 0.890 34 L HN 0.349 nan 8.230 nan 0.000 0.432 35 S N -0.421 115.274 115.700 -0.007 0.000 3.122 35 S HA 0.500 4.970 4.470 -0.000 0.000 0.249 35 S C 1.371 175.967 174.600 -0.007 0.000 1.334 35 S CA 0.903 59.099 58.200 -0.007 0.000 1.251 35 S CB -0.744 62.451 63.200 -0.007 0.000 1.034 35 S HN 1.087 nan 8.310 nan 0.000 0.478 36 K N 0.354 120.750 120.400 -0.006 0.000 2.890 36 K HA 0.291 4.611 4.320 -0.000 0.000 0.202 36 K C 1.806 178.403 176.600 -0.006 0.000 1.592 36 K CA 0.520 56.803 56.287 -0.006 0.000 1.197 36 K CB -0.371 32.126 32.500 -0.005 0.000 1.913 36 K HN 0.329 nan 8.250 nan 0.000 0.550 37 R N 1.612 122.109 120.500 -0.005 0.000 2.105 37 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 37 R C 2.434 178.730 176.300 -0.007 0.000 1.135 37 R CA 1.744 57.841 56.100 -0.005 0.000 0.967 37 R CB -0.840 29.457 30.300 -0.004 0.000 0.861 37 R HN 0.440 nan 8.270 nan 0.000 0.442 38 V N -2.760 117.149 119.914 -0.008 0.000 2.233 38 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 38 V C 1.568 177.656 176.094 -0.010 0.000 1.050 38 V CA 1.919 64.213 62.300 -0.011 0.000 1.010 38 V CB -1.010 30.805 31.823 -0.012 0.000 0.637 38 V HN 0.496 nan 8.190 nan 0.000 0.444 39 G N -1.537 107.258 108.800 -0.008 0.000 2.407 39 G HA2 0.416 4.376 3.960 -0.000 0.000 0.210 39 G HA3 0.416 4.376 3.960 -0.000 0.000 0.210 39 G C -0.491 174.405 174.900 -0.007 0.000 1.015 39 G CA 0.144 45.240 45.100 -0.007 0.000 0.807 39 G HN 1.351 nan 8.290 nan 0.000 0.539 40 L N -1.234 119.985 121.223 -0.007 0.000 2.171 40 L HA 1.086 5.426 4.340 -0.000 0.000 0.253 40 L C 0.806 177.673 176.870 -0.005 0.000 1.054 40 L CA -0.001 54.835 54.840 -0.005 0.000 0.927 40 L CB 0.440 42.496 42.059 -0.006 0.000 1.513 40 L HN 1.431 nan 8.230 nan 0.000 0.471 41 S N -1.294 114.404 115.700 -0.004 0.000 2.690 41 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 41 S C -1.453 173.144 174.600 -0.004 0.000 1.138 41 S CA -1.158 57.040 58.200 -0.004 0.000 1.013 41 S CB 0.314 63.513 63.200 -0.003 0.000 1.053 41 S HN 0.598 nan 8.310 nan 0.000 0.539 42 P HA 0.046 nan 4.420 nan 0.000 0.234 42 P C 1.023 178.320 177.300 -0.005 0.000 1.162 42 P CA 2.107 65.204 63.100 -0.006 0.000 0.759 42 P CB 0.166 31.862 31.700 -0.007 0.000 0.813 43 T N -3.397 111.155 114.554 -0.003 0.000 3.174 43 T HA 0.211 4.561 4.350 -0.000 0.000 0.252 43 T C -0.710 173.990 174.700 -0.000 0.000 0.984 43 T CA 0.020 62.119 62.100 -0.002 0.000 1.113 43 T CB -1.270 67.597 68.868 -0.001 0.000 1.088 43 T HN -0.125 nan 8.240 nan 0.000 0.442 44 P HA -0.126 nan 4.420 nan 0.000 0.210 44 P C 1.422 178.723 177.300 0.001 0.000 1.151 44 P CA 1.510 64.611 63.100 0.001 0.000 0.949 44 P CB -0.122 31.577 31.700 -0.001 0.000 0.786 45 C N -1.690 117.610 119.300 -0.001 0.000 2.673 45 C HA 0.160 4.620 4.460 -0.000 0.000 0.264 45 C C 2.423 177.414 174.990 0.002 0.000 1.304 45 C CA -0.417 58.600 59.018 -0.001 0.000 1.727 45 C CB -1.903 25.834 27.740 -0.006 0.000 1.932 45 C HN 0.261 nan 8.230 nan 0.000 0.563 46 L N 1.783 123.007 121.223 0.001 0.000 2.275 46 L HA -0.037 4.303 4.340 -0.000 0.000 0.215 46 L C 2.270 179.145 176.870 0.008 0.000 1.119 46 L CA 2.607 57.448 54.840 0.002 0.000 0.790 46 L CB -0.999 41.059 42.059 -0.003 0.000 0.919 46 L HN 0.512 nan 8.230 nan 0.000 0.443 47 E N -0.060 120.146 120.200 0.009 0.000 2.385 47 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 47 E C 2.255 178.867 176.600 0.020 0.000 1.013 47 E CA 1.010 57.419 56.400 0.014 0.000 0.866 47 E CB -0.752 28.955 29.700 0.011 0.000 0.832 47 E HN 0.655 nan 8.360 nan 0.000 0.500 48 R N 0.447 120.957 120.500 0.016 0.000 2.080 48 R HA 0.178 4.518 4.340 -0.000 0.000 0.222 48 R C 2.798 179.113 176.300 0.025 0.000 1.107 48 R CA 1.534 57.645 56.100 0.018 0.000 0.980 48 R CB -1.561 28.742 30.300 0.006 0.000 0.879 48 R HN 0.879 nan 8.270 nan 0.000 0.439 49 V N -2.021 117.907 119.914 0.023 0.000 2.913 49 V HA 0.030 4.150 4.120 -0.000 0.000 0.260 49 V C 2.585 178.722 176.094 0.071 0.000 1.098 49 V CA 1.944 64.267 62.300 0.038 0.000 1.121 49 V CB -1.143 30.704 31.823 0.040 0.000 0.714 49 V HN 0.628 nan 8.190 nan 0.000 0.487 50 R N 0.625 121.159 120.500 0.057 0.000 2.093 50 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 50 R C 2.559 178.903 176.300 0.074 0.000 1.101 50 R CA 2.147 58.286 56.100 0.065 0.000 0.979 50 R CB -1.556 28.768 30.300 0.041 0.000 0.877 50 R HN 0.705 nan 8.270 nan 0.000 0.441 51 R N 0.439 120.978 120.500 0.065 0.000 2.115 51 R HA 0.177 4.516 4.340 -0.000 0.000 0.230 51 R C 2.372 178.736 176.300 0.108 0.000 1.111 51 R CA 1.548 57.691 56.100 0.073 0.000 0.976 51 R CB -1.060 29.278 30.300 0.062 0.000 0.870 51 R HN 0.393 nan 8.270 nan 0.000 0.445 52 L N 1.313 122.609 121.223 0.121 0.000 2.275 52 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 52 L C 2.247 179.231 176.870 0.190 0.000 1.119 52 L CA 1.725 56.682 54.840 0.195 0.000 0.790 52 L CB -0.271 41.848 42.059 0.100 0.000 0.919 52 L HN 0.531 nan 8.230 nan 0.000 0.443 53 E N -0.827 119.457 120.200 0.140 0.000 2.208 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 53 E C 2.491 179.145 176.600 0.090 0.000 0.988 53 E CA 1.062 57.538 56.400 0.126 0.000 0.828 53 E CB -0.072 29.722 29.700 0.157 0.000 0.763 53 E HN 0.569 nan 8.360 nan 0.000 0.478 54 R N 0.914 121.463 120.500 0.082 0.000 2.128 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.211 54 R C 1.981 178.305 176.300 0.039 0.000 1.067 54 R CA 0.583 56.715 56.100 0.053 0.000 1.010 54 R CB -0.873 29.455 30.300 0.047 0.000 0.922 54 R HN -0.009 nan 8.270 nan 0.000 0.457 55 Q N -0.627 119.211 119.800 0.063 0.000 2.248 55 Q HA -0.093 4.247 4.340 -0.000 0.000 0.208 55 Q C 1.416 177.379 176.000 -0.062 0.000 0.984 55 Q CA 2.054 57.874 55.803 0.029 0.000 0.875 55 Q CB 0.201 29.011 28.738 0.119 0.000 0.910 55 Q HN 0.842 nan 8.270 nan 0.000 0.433 56 G N -1.995 106.784 108.800 -0.036 0.000 2.617 56 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.197 56 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.197 56 G C 0.707 175.557 174.900 -0.083 0.000 1.017 56 G CA 0.094 45.134 45.100 -0.099 0.000 0.713 56 G HN 0.235 nan 8.290 nan 0.000 0.481 57 F N 1.746 121.685 119.950 -0.018 0.000 2.008 57 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 57 F C 2.597 178.364 175.800 -0.055 0.000 1.156 57 F CA 2.403 60.387 58.000 -0.028 0.000 1.191 57 F CB -0.938 38.052 39.000 -0.018 0.000 0.955 57 F HN 0.428 nan 8.300 nan 0.000 0.497 58 I N 0.994 121.664 120.570 0.167 0.000 2.421 58 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 58 I C 0.923 177.007 176.117 -0.056 0.000 1.089 58 I CA -0.152 61.130 61.300 -0.030 0.000 1.354 58 I CB -0.483 37.475 38.000 -0.071 0.000 1.413 58 I HN 0.364 nan 8.210 nan 0.000 0.513 59 Q N 4.185 123.928 119.800 -0.093 0.000 2.302 59 Q HA 0.424 4.764 4.340 -0.000 0.000 0.202 59 Q C 1.032 176.984 176.000 -0.080 0.000 0.936 59 Q CA 0.890 56.655 55.803 -0.063 0.000 0.886 59 Q CB 0.675 29.384 28.738 -0.049 0.000 0.986 59 Q HN 1.115 nan 8.270 nan 0.000 0.487 60 G N -0.642 108.039 108.800 -0.197 0.000 2.315 60 G HA2 0.344 4.304 3.960 -0.000 0.000 0.294 60 G HA3 0.344 4.304 3.960 -0.000 0.000 0.294 60 G C -2.142 172.530 174.900 -0.380 0.000 1.300 60 G CA -0.916 44.090 45.100 -0.156 0.000 0.843 60 G HN 0.030 nan 8.290 nan 0.000 0.527 61 Y N -0.860 119.451 120.300 0.018 0.000 2.536 61 Y HA 0.849 5.399 4.550 -0.000 0.000 0.347 61 Y C 0.593 176.501 175.900 0.012 0.000 1.000 61 Y CA -0.440 57.669 58.100 0.015 0.000 1.051 61 Y CB 2.809 41.277 38.460 0.013 0.000 1.259 61 Y HN 0.787 nan 8.280 nan 0.000 0.468 62 T N 0.489 115.134 114.554 0.151 0.000 2.802 62 T HA 0.822 5.171 4.350 -0.000 0.000 0.311 62 T C -1.702 173.040 174.700 0.070 0.000 1.405 62 T CA -0.509 61.644 62.100 0.089 0.000 1.016 62 T CB 0.980 69.878 68.868 0.050 0.000 1.352 62 T HN 0.905 nan 8.240 nan 0.000 0.498 63 A N 2.750 125.598 122.820 0.047 0.000 2.312 63 A HA 0.839 5.159 4.320 -0.000 0.000 0.328 63 A C -0.629 176.966 177.584 0.018 0.000 1.158 63 A CA -0.707 51.349 52.037 0.032 0.000 0.821 63 A CB 0.497 19.512 19.000 0.024 0.000 1.170 63 A HN 0.823 nan 8.150 nan 0.000 0.490 64 L N 1.576 122.804 121.223 0.008 0.000 2.325 64 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 64 L C -0.914 175.944 176.870 -0.022 0.000 1.054 64 L CA -0.568 54.269 54.840 -0.004 0.000 0.804 64 L CB 1.203 43.258 42.059 -0.006 0.000 1.200 64 L HN 0.561 nan 8.230 nan 0.000 0.436 65 L N 1.547 122.752 121.223 -0.031 0.000 2.359 65 L HA 0.395 4.735 4.340 -0.000 0.000 0.256 65 L C -0.328 176.493 176.870 -0.082 0.000 1.026 65 L CA -0.515 54.291 54.840 -0.056 0.000 0.828 65 L CB 1.930 43.970 42.059 -0.031 0.000 1.406 65 L HN 0.581 nan 8.230 nan 0.000 0.413 66 N N -0.619 117.990 118.700 -0.152 0.000 2.589 66 N HA 0.312 5.052 4.740 -0.000 0.000 0.232 66 N C -2.366 173.079 175.510 -0.108 0.000 1.015 66 N CA -1.522 51.423 53.050 -0.174 0.000 0.931 66 N CB 1.239 39.531 38.487 -0.326 0.000 1.150 66 N HN 0.326 nan 8.380 nan 0.000 0.512 67 P HA -0.247 nan 4.420 nan 0.000 0.221 67 P C 1.455 178.792 177.300 0.062 0.000 1.141 67 P CA 1.610 64.718 63.100 0.015 0.000 0.794 67 P CB -0.094 31.607 31.700 0.001 0.000 0.764 68 H N -2.953 116.153 119.070 0.060 0.000 2.518 68 H HA -0.151 4.404 4.556 -0.000 0.000 0.292 68 H C 1.636 177.166 175.328 0.337 0.000 1.068 68 H CA 1.576 57.714 56.048 0.149 0.000 1.275 68 H CB -1.586 28.256 29.762 0.133 0.000 1.375 68 H HN 0.324 nan 8.280 nan 0.000 0.563 69 Y N -0.414 119.887 120.300 0.001 0.000 2.347 69 Y HA 0.256 4.806 4.550 -0.000 0.000 0.274 69 Y C 1.079 176.980 175.900 0.001 0.000 1.124 69 Y CA -0.553 57.548 58.100 0.002 0.000 1.208 69 Y CB 0.325 38.786 38.460 0.003 0.000 1.142 69 Y HN 0.161 nan 8.280 nan 0.000 0.506 70 L N 2.256 123.597 121.223 0.197 0.000 2.455 70 L HA -0.019 4.321 4.340 -0.000 0.000 0.272 70 L C -0.448 176.463 176.870 0.068 0.000 1.174 70 L CA -0.228 54.672 54.840 0.099 0.000 0.869 70 L CB 0.026 42.129 42.059 0.073 0.000 1.130 70 L HN 0.239 nan 8.230 nan 0.000 0.474 71 D N 4.336 124.764 120.400 0.046 0.000 2.503 71 D HA 0.139 4.779 4.640 -0.000 0.000 0.280 71 D C 0.602 176.919 176.300 0.029 0.000 1.405 71 D CA 0.757 54.777 54.000 0.033 0.000 1.049 71 D CB 0.590 41.404 40.800 0.023 0.000 1.127 71 D HN 0.755 nan 8.370 nan 0.000 0.551 72 A N 1.282 124.119 122.820 0.029 0.000 2.330 72 A HA 0.218 4.538 4.320 -0.000 0.000 0.222 72 A C 1.328 178.920 177.584 0.012 0.000 2.836 72 A CA 0.222 52.269 52.037 0.017 0.000 1.699 72 A CB -0.657 18.351 19.000 0.013 0.000 0.291 72 A HN 0.365 nan 8.150 nan 0.000 0.657 73 S N -0.039 115.674 115.700 0.022 0.000 2.660 73 S HA 0.496 4.966 4.470 -0.000 0.000 0.223 73 S C 0.573 175.174 174.600 0.001 0.000 0.963 73 S CA 0.609 58.821 58.200 0.021 0.000 0.932 73 S CB -0.044 63.179 63.200 0.038 0.000 0.775 73 S HN 0.718 nan 8.310 nan 0.000 0.531 74 L N 1.931 123.147 121.223 -0.012 0.000 2.372 74 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 74 L C -1.341 175.486 176.870 -0.072 0.000 0.989 74 L CA -0.741 54.079 54.840 -0.034 0.000 0.841 74 L CB 1.441 43.487 42.059 -0.020 0.000 1.225 74 L HN 0.280 nan 8.230 nan 0.000 0.414 75 L N 5.918 127.078 121.223 -0.106 0.000 2.325 75 L HA 0.789 5.129 4.340 -0.000 0.000 0.278 75 L C -1.134 175.577 176.870 -0.264 0.000 1.023 75 L CA -0.261 54.467 54.840 -0.187 0.000 0.811 75 L CB 1.903 43.850 42.059 -0.186 0.000 1.249 75 L HN 0.386 nan 8.230 nan 0.000 0.431 76 V N 5.025 124.711 119.914 -0.381 0.000 2.891 76 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 76 V C -1.292 174.564 176.094 -0.397 0.000 1.171 76 V CA -0.444 61.623 62.300 -0.389 0.000 0.943 76 V CB 1.830 33.312 31.823 -0.568 0.000 1.037 76 V HN 0.616 nan 8.190 nan 0.000 0.427 77 F N 5.356 125.295 119.950 -0.018 0.000 2.377 77 F HA 0.771 5.298 4.527 -0.000 0.000 0.328 77 F C 0.347 176.210 175.800 0.104 0.000 1.094 77 F CA -0.321 57.714 58.000 0.058 0.000 1.093 77 F CB 2.041 41.075 39.000 0.056 0.000 1.214 77 F HN 0.497 nan 8.300 nan 0.000 0.518 78 V N -0.624 119.488 119.914 0.331 0.000 2.524 78 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 78 V C -0.878 175.340 176.094 0.206 0.000 1.035 78 V CA -0.979 61.478 62.300 0.262 0.000 0.867 78 V CB 1.238 33.221 31.823 0.266 0.000 1.004 78 V HN 0.749 nan 8.190 nan 0.000 0.426 79 E N 4.948 125.199 120.200 0.084 0.000 2.229 79 E HA 0.614 4.964 4.350 -0.000 0.000 0.283 79 E C -0.829 175.805 176.600 0.057 0.000 1.030 79 E CA -0.260 56.047 56.400 -0.156 0.000 0.836 79 E CB 1.932 31.168 29.700 -0.774 0.000 1.068 79 E HN 0.721 nan 8.360 nan 0.000 0.401 80 I N 2.313 123.018 120.570 0.226 0.000 2.474 80 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 80 I C -0.404 175.867 176.117 0.257 0.000 1.005 80 I CA -0.616 60.819 61.300 0.225 0.000 1.113 80 I CB 2.172 40.315 38.000 0.238 0.000 1.289 80 I HN 0.368 nan 8.210 nan 0.000 0.436 81 T N 6.771 121.430 114.554 0.175 0.000 2.892 81 T HA 0.513 4.863 4.350 -0.000 0.000 0.311 81 T C -0.502 174.255 174.700 0.096 0.000 1.033 81 T CA -0.562 61.631 62.100 0.155 0.000 0.991 81 T CB 0.690 69.650 68.868 0.154 0.000 0.981 81 T HN 0.319 nan 8.240 nan 0.000 0.457 82 L N 1.003 122.273 121.223 0.079 0.000 2.322 82 L HA 0.667 5.007 4.340 -0.000 0.000 0.279 82 L C 0.198 177.097 176.870 0.049 0.000 1.036 82 L CA -0.867 53.998 54.840 0.043 0.000 0.807 82 L CB 0.613 42.661 42.059 -0.018 0.000 1.226 82 L HN 0.318 nan 8.230 nan 0.000 0.433 83 N N 2.109 120.825 118.700 0.027 0.000 2.431 83 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 83 N C -0.221 175.275 175.510 -0.023 0.000 1.184 83 N CA 0.055 53.113 53.050 0.012 0.000 0.943 83 N CB 0.806 39.300 38.487 0.011 0.000 1.080 83 N HN 0.908 nan 8.380 nan 0.000 0.477 84 R N 2.516 122.995 120.500 -0.036 0.000 2.474 84 R HA 0.205 4.544 4.340 -0.000 0.000 0.339 84 R C 1.115 177.364 176.300 -0.086 0.000 1.033 84 R CA 0.320 56.355 56.100 -0.109 0.000 0.997 84 R CB -0.847 29.403 30.300 -0.084 0.000 0.963 84 R HN 0.786 nan 8.270 nan 0.000 0.438 85 G N 0.676 109.417 108.800 -0.097 0.000 2.764 85 G HA2 0.448 4.408 3.960 -0.000 0.000 0.218 85 G HA3 0.448 4.408 3.960 -0.000 0.000 0.218 85 G C 0.555 175.412 174.900 -0.072 0.000 1.304 85 G CA 0.613 45.675 45.100 -0.063 0.000 0.847 85 G HN 1.155 nan 8.290 nan 0.000 0.610 86 A N 0.484 123.256 122.820 -0.079 0.000 2.305 86 A HA 0.685 5.005 4.320 -0.000 0.000 0.322 86 A C -1.230 176.289 177.584 -0.108 0.000 1.187 86 A CA -1.144 50.851 52.037 -0.070 0.000 0.825 86 A CB 1.342 20.316 19.000 -0.043 0.000 1.164 86 A HN 0.128 nan 8.150 nan 0.000 0.498 87 P HA -0.226 nan 4.420 nan 0.000 0.221 87 P C 0.983 178.220 177.300 -0.105 0.000 1.153 87 P CA 2.321 65.364 63.100 -0.095 0.000 0.858 87 P CB 0.069 31.744 31.700 -0.041 0.000 0.783 88 D N -1.848 118.511 120.400 -0.069 0.000 2.323 88 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 88 D C 1.883 178.154 176.300 -0.048 0.000 1.129 88 D CA 0.642 54.625 54.000 -0.028 0.000 0.865 88 D CB -1.222 39.579 40.800 0.003 0.000 0.913 88 D HN 0.185 nan 8.370 nan 0.000 0.517 89 V N -0.163 119.637 119.914 -0.190 0.000 2.250 89 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 89 V C 2.413 178.468 176.094 -0.064 0.000 1.060 89 V CA 2.469 64.623 62.300 -0.243 0.000 1.030 89 V CB -0.829 30.663 31.823 -0.552 0.000 0.643 89 V HN 0.474 nan 8.190 nan 0.000 0.445 90 F N 0.913 120.961 119.950 0.164 0.000 2.118 90 F HA 0.208 4.735 4.527 -0.000 0.000 0.293 90 F C 2.879 178.832 175.800 0.255 0.000 1.102 90 F CA 1.207 59.372 58.000 0.276 0.000 1.247 90 F CB -1.401 37.735 39.000 0.226 0.000 1.017 90 F HN 0.374 nan 8.300 nan 0.000 0.475 91 E N 0.808 121.207 120.200 0.331 0.000 2.086 91 E HA -0.359 3.990 4.350 -0.000 0.000 0.205 91 E C 2.127 178.826 176.600 0.164 0.000 1.027 91 E CA 2.130 58.655 56.400 0.208 0.000 0.830 91 E CB -1.365 28.412 29.700 0.129 0.000 0.751 91 E HN 0.624 nan 8.360 nan 0.000 0.456 92 Q N -1.743 118.142 119.800 0.142 0.000 2.079 92 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 92 Q C 2.162 178.233 176.000 0.119 0.000 0.974 92 Q CA 1.620 57.484 55.803 0.102 0.000 0.840 92 Q CB -0.281 28.505 28.738 0.080 0.000 0.898 92 Q HN 0.628 nan 8.270 nan 0.000 0.430 93 F N 1.712 121.691 119.950 0.048 0.000 2.046 93 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 93 F C 1.595 177.367 175.800 -0.046 0.000 1.123 93 F CA 2.263 60.261 58.000 -0.003 0.000 1.199 93 F CB -0.431 38.578 39.000 0.014 0.000 0.972 93 F HN 0.191 nan 8.300 nan 0.000 0.474 94 N N -0.611 118.157 118.700 0.113 0.000 2.104 94 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 94 N C 1.073 176.535 175.510 -0.080 0.000 1.024 94 N CA 1.820 54.868 53.050 -0.004 0.000 0.853 94 N CB -0.772 37.803 38.487 0.147 0.000 1.008 94 N HN 0.396 nan 8.380 nan 0.000 0.424 95 T N -2.927 111.610 114.554 -0.028 0.000 3.820 95 T HA 0.682 5.032 4.350 -0.000 0.000 0.224 95 T C 0.545 175.194 174.700 -0.085 0.000 0.869 95 T CA 0.110 62.185 62.100 -0.041 0.000 0.932 95 T CB 0.111 68.978 68.868 -0.002 0.000 1.259 95 T HN 0.222 nan 8.240 nan 0.000 0.676 96 A N 0.037 122.756 122.820 -0.169 0.000 1.781 96 A HA 0.304 4.623 4.320 -0.000 0.000 0.180 96 A C 1.413 178.831 177.584 -0.277 0.000 1.996 96 A CA 0.466 52.383 52.037 -0.200 0.000 1.576 96 A CB -0.324 18.549 19.000 -0.212 0.000 1.609 96 A HN 0.483 nan 8.150 nan 0.000 0.304 97 V N 0.794 120.451 119.914 -0.428 0.000 2.719 97 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 97 V C 1.989 177.948 176.094 -0.225 0.000 1.065 97 V CA 2.677 64.723 62.300 -0.424 0.000 1.086 97 V CB -0.319 31.098 31.823 -0.676 0.000 0.700 97 V HN 0.611 nan 8.190 nan 0.000 0.467 98 Q N 0.430 120.125 119.800 -0.175 0.000 2.172 98 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 98 Q C 2.271 178.222 176.000 -0.082 0.000 0.964 98 Q CA 1.697 57.439 55.803 -0.103 0.000 0.855 98 Q CB -0.310 28.383 28.738 -0.075 0.000 0.918 98 Q HN 0.701 nan 8.270 nan 0.000 0.444 99 K N 0.986 121.331 120.400 -0.091 0.000 2.616 99 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 99 K C 0.503 177.065 176.600 -0.064 0.000 1.031 99 K CA 0.655 56.901 56.287 -0.069 0.000 1.004 99 K CB -0.723 31.736 32.500 -0.069 0.000 0.810 99 K HN 0.175 nan 8.250 nan 0.000 0.497 100 L N -0.049 121.130 121.223 -0.073 0.000 2.325 100 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 100 L C 1.473 178.318 176.870 -0.042 0.000 1.004 100 L CA -0.388 54.417 54.840 -0.058 0.000 0.823 100 L CB 1.833 43.848 42.059 -0.073 0.000 1.236 100 L HN 0.326 nan 8.230 nan 0.000 0.415 101 E N 2.008 122.191 120.200 -0.028 0.000 2.318 101 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 101 E C 1.185 177.779 176.600 -0.011 0.000 0.998 101 E CA 0.655 57.044 56.400 -0.018 0.000 0.859 101 E CB -0.220 29.472 29.700 -0.013 0.000 0.812 101 E HN 0.849 nan 8.360 nan 0.000 0.492 102 E N 0.558 120.753 120.200 -0.009 0.000 2.405 102 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 102 E C 0.553 177.156 176.600 0.006 0.000 1.149 102 E CA 0.138 56.538 56.400 -0.000 0.000 0.933 102 E CB -1.034 28.668 29.700 0.003 0.000 1.028 102 E HN 0.735 nan 8.360 nan 0.000 0.487 103 I N -2.037 118.534 120.570 0.002 0.000 2.503 103 I HA 0.186 4.356 4.170 -0.000 0.000 0.282 103 I C 0.696 176.821 176.117 0.013 0.000 1.059 103 I CA -1.008 60.299 61.300 0.012 0.000 1.081 103 I CB 1.687 39.697 38.000 0.016 0.000 1.210 103 I HN -0.223 nan 8.210 nan 0.000 0.450 104 Q N 3.394 123.203 119.800 0.014 0.000 2.002 104 Q HA -0.069 4.270 4.340 -0.000 0.000 0.204 104 Q C 0.173 176.205 176.000 0.054 0.000 0.988 104 Q CA 1.769 57.588 55.803 0.027 0.000 0.843 104 Q CB 0.154 28.905 28.738 0.022 0.000 0.908 104 Q HN 0.745 nan 8.270 nan 0.000 0.420 105 E N -1.403 118.859 120.200 0.103 0.000 2.316 105 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 105 E C -1.456 175.240 176.600 0.159 0.000 0.952 105 E CA -0.776 55.717 56.400 0.154 0.000 0.818 105 E CB 2.564 32.480 29.700 0.360 0.000 1.260 105 E HN 0.131 nan 8.360 nan 0.000 0.416 106 C N 1.387 120.741 119.300 0.090 0.000 3.135 106 C HA 0.398 4.858 4.460 -0.000 0.000 0.428 106 C C -2.037 172.943 174.990 -0.017 0.000 0.972 106 C CA -0.445 58.677 59.018 0.173 0.000 1.218 106 C CB -0.509 27.291 27.740 0.100 0.000 1.595 106 C HN 0.839 nan 8.230 nan 0.000 0.576 107 H N 3.576 122.818 119.070 0.287 0.000 2.768 107 H HA 0.671 5.226 4.556 -0.000 0.000 0.371 107 H C -0.730 174.711 175.328 0.189 0.000 1.151 107 H CA -0.647 55.526 56.048 0.208 0.000 1.165 107 H CB 1.567 31.393 29.762 0.108 0.000 1.722 107 H HN 0.641 nan 8.280 nan 0.000 0.543 108 L N 3.731 125.012 121.223 0.097 0.000 2.259 108 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 108 L C -0.371 176.322 176.870 -0.295 0.000 1.051 108 L CA -0.413 54.209 54.840 -0.363 0.000 0.824 108 L CB -0.346 41.443 42.059 -0.451 0.000 1.206 108 L HN 0.575 nan 8.230 nan 0.000 0.429 109 V N 1.971 121.678 119.914 -0.345 0.000 3.406 109 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 109 V C 0.054 175.903 176.094 -0.409 0.000 1.136 109 V CA -0.256 61.843 62.300 -0.336 0.000 1.011 109 V CB 1.485 33.076 31.823 -0.386 0.000 1.221 109 V HN 0.831 nan 8.190 nan 0.000 0.454 110 S N -0.277 115.207 115.700 -0.362 0.000 2.498 110 S HA 0.961 5.431 4.470 -0.000 0.000 0.317 110 S C 0.024 174.432 174.600 -0.320 0.000 1.090 110 S CA 0.137 58.154 58.200 -0.305 0.000 1.089 110 S CB 0.572 63.646 63.200 -0.209 0.000 0.997 110 S HN 2.398 nan 8.310 nan 0.000 0.470 111 G N 2.598 111.224 108.800 -0.290 0.000 2.332 111 G HA2 0.068 4.028 3.960 -0.000 0.000 0.265 111 G HA3 0.068 4.028 3.960 -0.000 0.000 0.265 111 G C -0.225 174.579 174.900 -0.161 0.000 1.329 111 G CA -0.064 44.900 45.100 -0.226 0.000 0.949 111 G HN 0.592 nan 8.290 nan 0.000 0.476 112 D N -0.217 120.153 120.400 -0.050 0.000 2.239 112 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 112 D C 1.075 177.488 176.300 0.188 0.000 0.993 112 D CA 2.098 56.153 54.000 0.092 0.000 0.874 112 D CB -0.357 40.551 40.800 0.180 0.000 0.922 112 D HN 0.585 nan 8.370 nan 0.000 0.464 113 F N -1.377 118.565 119.950 -0.013 0.000 2.640 113 F HA 0.516 5.043 4.527 -0.000 0.000 0.324 113 F C 0.420 176.183 175.800 -0.061 0.000 1.077 113 F CA -1.210 56.788 58.000 -0.004 0.000 0.965 113 F CB 1.258 40.281 39.000 0.037 0.000 1.351 113 F HN -0.459 nan 8.300 nan 0.000 0.487 114 D N -0.435 120.000 120.400 0.058 0.000 2.369 114 D HA 0.066 4.706 4.640 -0.000 0.000 0.231 114 D C -0.404 175.667 176.300 -0.382 0.000 0.967 114 D CA 1.420 55.257 54.000 -0.272 0.000 0.905 114 D CB 0.127 40.771 40.800 -0.260 0.000 1.044 114 D HN 0.413 nan 8.370 nan 0.000 0.487 115 Y N -0.291 120.119 120.300 0.183 0.000 2.587 115 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 115 Y C -0.382 175.780 175.900 0.437 0.000 1.065 115 Y CA -1.189 57.055 58.100 0.241 0.000 1.126 115 Y CB 1.910 40.490 38.460 0.200 0.000 1.279 115 Y HN -0.260 nan 8.280 nan 0.000 0.489 116 L N 3.072 124.637 121.223 0.571 0.000 2.462 116 L HA 0.502 4.841 4.340 -0.000 0.000 0.255 116 L C -1.879 175.264 176.870 0.456 0.000 1.076 116 L CA -0.469 54.661 54.840 0.483 0.000 0.920 116 L CB 0.036 42.344 42.059 0.414 0.000 1.214 116 L HN 0.449 nan 8.230 nan 0.000 0.472 117 L N 3.726 125.187 121.223 0.397 0.000 2.418 117 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 117 L C 0.874 177.932 176.870 0.315 0.000 1.143 117 L CA 0.375 55.409 54.840 0.324 0.000 0.809 117 L CB 0.567 42.774 42.059 0.247 0.000 1.124 117 L HN 0.563 nan 8.230 nan 0.000 0.456 118 K N 0.955 121.479 120.400 0.206 0.000 2.624 118 K HA 0.527 4.847 4.320 -0.000 0.000 0.200 118 K C -0.108 176.449 176.600 -0.072 0.000 1.036 118 K CA -0.447 55.838 56.287 -0.002 0.000 1.029 118 K CB 0.810 33.361 32.500 0.086 0.000 1.317 118 K HN 0.624 nan 8.250 nan 0.000 0.555 119 T N 0.490 115.004 114.554 -0.066 0.000 2.913 119 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 119 T C -0.266 174.384 174.700 -0.084 0.000 1.008 119 T CA -0.408 61.678 62.100 -0.022 0.000 1.067 119 T CB 0.570 69.486 68.868 0.080 0.000 0.996 119 T HN 0.642 nan 8.240 nan 0.000 0.513 120 R N 2.343 122.818 120.500 -0.041 0.000 2.621 120 R HA 0.720 5.060 4.340 -0.000 0.000 0.292 120 R C -1.186 175.112 176.300 -0.003 0.000 0.969 120 R CA -0.649 55.421 56.100 -0.051 0.000 0.887 120 R CB 1.451 31.720 30.300 -0.052 0.000 1.180 120 R HN 0.625 nan 8.270 nan 0.000 0.450 121 V N 1.221 121.136 119.914 0.001 0.000 3.206 121 V HA 0.656 4.776 4.120 -0.000 0.000 0.305 121 V C -2.450 173.655 176.094 0.019 0.000 1.257 121 V CA -1.675 60.642 62.300 0.028 0.000 1.057 121 V CB 2.061 33.929 31.823 0.076 0.000 1.075 121 V HN 0.680 nan 8.190 nan 0.000 0.443 122 P HA 0.139 nan 4.420 nan 0.000 0.209 122 P C 0.411 177.725 177.300 0.024 0.000 1.203 122 P CA 2.007 65.121 63.100 0.023 0.000 0.916 122 P CB -0.042 31.671 31.700 0.023 0.000 0.763 123 D N -0.942 119.477 120.400 0.030 0.000 2.384 123 D HA 0.374 5.013 4.640 -0.000 0.000 0.250 123 D C 0.868 177.196 176.300 0.048 0.000 1.029 123 D CA -0.494 53.525 54.000 0.031 0.000 0.990 123 D CB 0.452 41.268 40.800 0.026 0.000 1.175 123 D HN -0.042 nan 8.370 nan 0.000 0.532 124 M N 0.346 119.971 119.600 0.043 0.000 2.358 124 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 124 M C 1.887 178.244 176.300 0.094 0.000 1.064 124 M CA 1.852 57.190 55.300 0.063 0.000 1.093 124 M CB -0.367 32.257 32.600 0.040 0.000 1.401 124 M HN 0.393 nan 8.290 nan 0.000 0.440 125 S N -0.001 115.736 115.700 0.062 0.000 2.406 125 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 125 S C 2.060 176.689 174.600 0.047 0.000 1.030 125 S CA 0.775 59.003 58.200 0.047 0.000 0.958 125 S CB -0.597 62.619 63.200 0.027 0.000 0.811 125 S HN 0.663 nan 8.310 nan 0.000 0.489 126 A N 1.515 124.370 122.820 0.057 0.000 1.851 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 126 A C 1.924 179.548 177.584 0.067 0.000 1.195 126 A CA 1.889 53.956 52.037 0.051 0.000 0.622 126 A CB -1.289 17.744 19.000 0.055 0.000 0.831 126 A HN 0.538 nan 8.150 nan 0.000 0.444 127 Y N 0.918 121.211 120.300 -0.011 0.000 2.069 127 Y HA -0.324 4.226 4.550 -0.000 0.000 0.278 127 Y C 2.853 178.748 175.900 -0.009 0.000 1.175 127 Y CA 3.561 61.654 58.100 -0.012 0.000 1.134 127 Y CB -0.992 37.460 38.460 -0.014 0.000 0.965 127 Y HN 0.404 nan 8.280 nan 0.000 0.498 128 R N 0.373 120.791 120.500 -0.137 0.000 2.113 128 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 128 R C 2.345 178.514 176.300 -0.218 0.000 1.142 128 R CA 3.164 59.129 56.100 -0.226 0.000 0.953 128 R CB -2.118 28.153 30.300 -0.048 0.000 0.860 128 R HN 0.631 nan 8.270 nan 0.000 0.438 129 K N 0.722 121.050 120.400 -0.121 0.000 2.147 129 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 129 K C 2.329 178.860 176.600 -0.115 0.000 1.049 129 K CA 1.434 57.666 56.287 -0.091 0.000 0.936 129 K CB -0.749 31.723 32.500 -0.046 0.000 0.722 129 K HN 0.546 nan 8.250 nan 0.000 0.446 130 L N 0.121 121.253 121.223 -0.151 0.000 2.056 130 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 130 L C 1.695 178.461 176.870 -0.174 0.000 1.078 130 L CA 0.991 55.751 54.840 -0.133 0.000 0.749 130 L CB -0.378 41.625 42.059 -0.092 0.000 0.901 130 L HN 0.486 nan 8.230 nan 0.000 0.433 131 L N -1.548 119.486 121.223 -0.314 0.000 2.456 131 L HA 0.579 4.919 4.340 -0.000 0.000 0.257 131 L C 1.614 178.388 176.870 -0.160 0.000 1.162 131 L CA 0.154 54.841 54.840 -0.254 0.000 0.808 131 L CB -0.366 41.450 42.059 -0.404 0.000 1.136 131 L HN 0.486 nan 8.230 nan 0.000 0.466 132 G N -1.420 107.323 108.800 -0.096 0.000 2.412 132 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.252 132 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.252 132 G C 0.813 175.683 174.900 -0.049 0.000 1.038 132 G CA 1.841 46.904 45.100 -0.063 0.000 0.628 132 G HN 2.107 nan 8.290 nan 0.000 0.531 133 E N -1.063 119.101 120.200 -0.060 0.000 2.201 133 E HA 0.379 4.729 4.350 -0.000 0.000 0.193 133 E C 2.390 178.968 176.600 -0.037 0.000 0.957 133 E CA 2.207 58.580 56.400 -0.045 0.000 0.858 133 E CB -0.372 29.298 29.700 -0.050 0.000 0.816 133 E HN 1.412 nan 8.360 nan 0.000 0.475 134 T N -3.145 111.383 114.554 -0.042 0.000 3.408 134 T HA 0.147 4.497 4.350 -0.000 0.000 0.273 134 T C 1.852 176.537 174.700 -0.025 0.000 0.983 134 T CA 0.584 62.664 62.100 -0.034 0.000 1.087 134 T CB -0.567 68.278 68.868 -0.039 0.000 1.170 134 T HN 0.109 nan 8.240 nan 0.000 0.456 135 L N 2.684 123.889 121.223 -0.031 0.000 1.990 135 L HA 0.198 4.538 4.340 -0.000 0.000 0.213 135 L C 2.921 179.811 176.870 0.034 0.000 1.072 135 L CA 2.625 57.466 54.840 0.000 0.000 0.755 135 L CB -1.000 41.047 42.059 -0.020 0.000 0.889 135 L HN 0.512 nan 8.230 nan 0.000 0.432 136 L N -1.688 119.539 121.223 0.006 0.000 2.599 136 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 136 L C 2.545 179.435 176.870 0.033 0.000 1.141 136 L CA 1.441 56.297 54.840 0.027 0.000 0.877 136 L CB -2.235 39.824 42.059 -0.001 0.000 1.009 136 L HN 0.423 nan 8.230 nan 0.000 0.447 137 R N -0.537 119.976 120.500 0.021 0.000 2.334 137 R HA 0.553 4.892 4.340 -0.000 0.000 0.216 137 R C 0.976 177.297 176.300 0.035 0.000 0.905 137 R CA 0.022 56.133 56.100 0.019 0.000 1.064 137 R CB -0.836 29.462 30.300 -0.003 0.000 1.046 137 R HN 0.685 nan 8.270 nan 0.000 0.508 138 L N 1.352 122.614 121.223 0.065 0.000 2.499 138 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 138 L C -2.028 174.935 176.870 0.155 0.000 1.234 138 L CA -1.638 53.258 54.840 0.094 0.000 0.839 138 L CB 0.833 43.019 42.059 0.212 0.000 1.104 138 L HN 0.142 nan 8.230 nan 0.000 0.500 139 P HA 0.115 nan 4.420 nan 0.000 0.270 139 P C 0.533 177.962 177.300 0.214 0.000 1.242 139 P CA 0.556 63.750 63.100 0.157 0.000 0.768 139 P CB 0.831 32.602 31.700 0.117 0.000 0.820 140 G N 2.109 110.984 108.800 0.124 0.000 2.175 140 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 140 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 140 G C 0.256 175.194 174.900 0.065 0.000 0.982 140 G CA -0.077 45.073 45.100 0.083 0.000 0.641 140 G HN 0.637 nan 8.290 nan 0.000 0.527 141 V N 0.832 120.804 119.914 0.097 0.000 2.763 141 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 141 V C 1.082 177.212 176.094 0.060 0.000 1.059 141 V CA 1.179 63.525 62.300 0.077 0.000 1.138 141 V CB 1.152 33.048 31.823 0.122 0.000 0.940 141 V HN 0.387 nan 8.190 nan 0.000 0.489 142 N N 2.720 121.454 118.700 0.055 0.000 2.324 142 N HA 0.178 4.918 4.740 -0.000 0.000 0.235 142 N C -0.717 174.823 175.510 0.049 0.000 1.162 142 N CA 0.018 53.096 53.050 0.047 0.000 0.834 142 N CB 0.883 39.395 38.487 0.043 0.000 1.354 142 N HN 0.790 nan 8.380 nan 0.000 0.471 143 D N 0.514 120.951 120.400 0.061 0.000 2.859 143 D HA 0.270 4.910 4.640 -0.000 0.000 0.223 143 D C -1.379 174.964 176.300 0.071 0.000 1.218 143 D CA -0.155 53.881 54.000 0.059 0.000 0.850 143 D CB 1.819 42.656 40.800 0.061 0.000 1.656 143 D HN 0.010 nan 8.370 nan 0.000 0.484 144 T N 0.338 114.926 114.554 0.056 0.000 3.066 144 T HA 0.537 4.887 4.350 -0.000 0.000 0.318 144 T C -0.270 174.448 174.700 0.031 0.000 0.979 144 T CA -0.895 61.243 62.100 0.064 0.000 1.025 144 T CB 0.769 69.685 68.868 0.080 0.000 1.002 144 T HN 0.253 nan 8.240 nan 0.000 0.453 145 R N 1.997 122.504 120.500 0.011 0.000 2.221 145 R HA 0.526 4.866 4.340 -0.000 0.000 0.327 145 R C 0.182 176.414 176.300 -0.114 0.000 1.033 145 R CA -0.553 55.500 56.100 -0.078 0.000 0.887 145 R CB 1.380 31.666 30.300 -0.025 0.000 1.057 145 R HN 0.747 nan 8.270 nan 0.000 0.455 146 T N 2.813 117.231 114.554 -0.225 0.000 2.799 146 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 146 T C -1.063 173.362 174.700 -0.459 0.000 0.973 146 T CA -0.357 61.655 62.100 -0.147 0.000 1.035 146 T CB 0.376 69.286 68.868 0.069 0.000 0.932 146 T HN 0.407 nan 8.240 nan 0.000 0.469 147 Y N 4.263 124.559 120.300 -0.008 0.000 2.363 147 Y HA 0.439 4.989 4.550 -0.000 0.000 0.325 147 Y C 0.214 176.107 175.900 -0.012 0.000 0.984 147 Y CA -1.149 56.954 58.100 0.005 0.000 1.248 147 Y CB 1.546 40.031 38.460 0.041 0.000 1.116 147 Y HN 0.643 nan 8.280 nan 0.000 0.470 148 V N 1.499 121.430 119.914 0.028 0.000 2.546 148 V HA 0.540 4.660 4.120 -0.000 0.000 0.284 148 V C -0.076 176.053 176.094 0.058 0.000 1.050 148 V CA -0.911 61.367 62.300 -0.037 0.000 0.981 148 V CB 1.452 33.215 31.823 -0.101 0.000 0.990 148 V HN 0.508 nan 8.190 nan 0.000 0.474 149 V N 6.973 126.918 119.914 0.050 0.000 2.432 149 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 149 V C 0.876 176.994 176.094 0.039 0.000 1.046 149 V CA -0.167 62.187 62.300 0.089 0.000 0.945 149 V CB 1.120 33.019 31.823 0.126 0.000 0.992 149 V HN 1.009 nan 8.190 nan 0.000 0.471 150 M N 4.577 124.203 119.600 0.043 0.000 2.541 150 M HA 0.367 4.846 4.480 -0.000 0.000 0.252 150 M C 0.545 176.861 176.300 0.026 0.000 1.125 150 M CA 0.675 55.991 55.300 0.027 0.000 1.091 150 M CB 0.199 32.815 32.600 0.026 0.000 1.420 150 M HN 0.737 nan 8.290 nan 0.000 0.486 151 E N 1.805 122.027 120.200 0.036 0.000 2.522 151 E HA 0.102 4.452 4.350 -0.000 0.000 0.315 151 E C -1.439 175.185 176.600 0.041 0.000 0.917 151 E CA -0.257 56.162 56.400 0.031 0.000 0.796 151 E CB 1.398 31.113 29.700 0.025 0.000 1.323 151 E HN 0.333 nan 8.360 nan 0.000 0.397 152 E N 3.731 123.954 120.200 0.038 0.000 2.081 152 E HA 0.227 4.577 4.350 -0.000 0.000 0.281 152 E C -0.021 176.598 176.600 0.031 0.000 0.986 152 E CA -0.542 55.886 56.400 0.046 0.000 0.796 152 E CB 2.032 31.760 29.700 0.046 0.000 1.085 152 E HN 0.224 nan 8.360 nan 0.000 0.398 153 V N 2.064 121.995 119.914 0.029 0.000 3.647 153 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 153 V C -0.182 175.922 176.094 0.016 0.000 1.314 153 V CA 1.527 63.838 62.300 0.018 0.000 1.125 153 V CB -0.465 31.366 31.823 0.013 0.000 0.907 153 V HN 0.753 nan 8.190 nan 0.000 0.434 154 K N -0.787 119.626 120.400 0.023 0.000 2.580 154 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 154 K C -0.761 175.857 176.600 0.030 0.000 0.936 154 K CA 0.191 56.490 56.287 0.019 0.000 0.852 154 K CB 0.929 33.437 32.500 0.012 0.000 1.329 154 K HN 0.754 nan 8.250 nan 0.000 0.430 155 Q N -0.146 119.669 119.800 0.026 0.000 2.795 155 Q HA 0.738 5.078 4.340 -0.000 0.000 0.220 155 Q C -0.423 175.592 176.000 0.025 0.000 0.795 155 Q CA 0.006 55.830 55.803 0.035 0.000 0.875 155 Q CB 0.406 29.168 28.738 0.041 0.000 1.467 155 Q HN 2.467 nan 8.270 nan 0.000 0.449 156 S N -0.262 115.452 115.700 0.024 0.000 2.720 156 S HA 0.696 5.166 4.470 -0.000 0.000 0.278 156 S C 0.638 175.251 174.600 0.023 0.000 1.172 156 S CA 0.092 58.303 58.200 0.019 0.000 1.019 156 S CB 0.190 63.397 63.200 0.013 0.000 1.049 156 S HN 1.634 nan 8.310 nan 0.000 0.483 157 N N 0.447 119.162 118.700 0.025 0.000 2.571 157 N HA 0.360 5.100 4.740 -0.000 0.000 0.189 157 N C 1.022 176.544 175.510 0.020 0.000 1.154 157 N CA 0.840 53.907 53.050 0.027 0.000 0.907 157 N CB -0.519 37.986 38.487 0.029 0.000 0.977 157 N HN 1.229 nan 8.380 nan 0.000 0.449 158 R N -0.224 120.285 120.500 0.015 0.000 2.522 158 R HA 0.702 5.042 4.340 -0.000 0.000 0.284 158 R C 0.872 177.180 176.300 0.013 0.000 1.032 158 R CA 0.406 56.513 56.100 0.011 0.000 1.049 158 R CB -1.351 28.954 30.300 0.009 0.000 0.956 158 R HN 1.058 nan 8.270 nan 0.000 0.422 159 L N 0.976 122.207 121.223 0.014 0.000 2.642 159 L HA 0.924 5.264 4.340 -0.000 0.000 0.229 159 L C 1.231 178.107 176.870 0.011 0.000 1.179 159 L CA -0.115 54.735 54.840 0.016 0.000 0.834 159 L CB 0.233 42.307 42.059 0.025 0.000 1.515 159 L HN 1.503 nan 8.230 nan 0.000 0.512 160 V N -0.100 119.821 119.914 0.012 0.000 2.266 160 V HA 0.703 4.823 4.120 -0.000 0.000 0.271 160 V C 0.093 176.192 176.094 0.008 0.000 1.032 160 V CA -0.119 62.186 62.300 0.008 0.000 0.806 160 V CB 0.335 32.161 31.823 0.006 0.000 1.052 160 V HN 1.907 nan 8.190 nan 0.000 0.449 161 I N 3.091 123.662 120.570 0.002 0.000 2.331 161 I HA 0.899 5.069 4.170 -0.000 0.000 0.292 161 I C 0.357 176.469 176.117 -0.008 0.000 0.998 161 I CA -0.340 60.957 61.300 -0.004 0.000 1.267 161 I CB 0.324 38.312 38.000 -0.019 0.000 1.386 161 I HN 1.001 nan 8.210 nan 0.000 0.476 162 K N 0.000 120.396 120.400 -0.006 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 162 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543