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 1wzw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASMRVVKELE DLQKKPPPYL RNLSSDDANV LVWHALLLPD QPPYHLKAFN DATA SEQUENCE LRISFPPEYP FKPPMIKFTT KIYHPNVDEN GQICLPIISS ENWKPCTKTC DATA SEQUENCE QVLEALNVLV NRPNIREPLR MDLADLLTQN PELFRKNAEE FTLRFGVDRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 S N 0.973 116.665 115.700 -0.013 0.000 2.387 3 S HA -0.221 4.248 4.470 -0.001 0.000 0.230 3 S C 2.030 176.621 174.600 -0.015 0.000 1.035 3 S CA 2.110 60.297 58.200 -0.021 0.000 1.014 3 S CB -0.558 62.642 63.200 -0.000 0.000 0.836 3 S HN 0.540 nan 8.310 nan 0.000 0.466 4 M N 0.765 120.358 119.600 -0.010 0.000 2.086 4 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 4 M C 2.433 178.731 176.300 -0.004 0.000 1.067 4 M CA 1.594 56.890 55.300 -0.006 0.000 1.116 4 M CB -0.658 31.937 32.600 -0.009 0.000 1.348 4 M HN 0.266 nan 8.290 nan 0.000 0.407 5 R N 0.822 121.316 120.500 -0.009 0.000 2.073 5 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 5 R C 1.988 178.308 176.300 0.033 0.000 1.134 5 R CA 1.464 57.570 56.100 0.011 0.000 0.952 5 R CB -0.411 29.881 30.300 -0.013 0.000 0.850 5 R HN 0.152 nan 8.270 nan 0.000 0.433 6 V N 0.442 120.333 119.914 -0.038 0.000 2.287 6 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 6 V C 2.398 178.548 176.094 0.094 0.000 1.053 6 V CA 1.794 63.995 62.300 -0.166 0.000 1.027 6 V CB -0.302 31.180 31.823 -0.569 0.000 0.646 6 V HN 0.245 nan 8.190 nan 0.000 0.447 7 V N 0.533 120.478 119.914 0.051 0.000 2.287 7 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 7 V C 2.582 178.692 176.094 0.027 0.000 1.053 7 V CA 2.400 64.725 62.300 0.042 0.000 1.027 7 V CB -0.738 31.093 31.823 0.013 0.000 0.646 7 V HN 0.585 nan 8.190 nan 0.000 0.447 8 K N 0.325 120.746 120.400 0.035 0.000 2.155 8 K HA -0.180 4.140 4.320 -0.001 0.000 0.203 8 K C 1.916 178.548 176.600 0.055 0.000 1.052 8 K CA 1.680 57.984 56.287 0.029 0.000 0.948 8 K CB -0.172 32.343 32.500 0.025 0.000 0.728 8 K HN 0.602 nan 8.250 nan 0.000 0.448 9 E N 0.861 121.134 120.200 0.123 0.000 2.051 9 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 9 E C 2.053 178.745 176.600 0.153 0.000 0.991 9 E CA 1.040 57.566 56.400 0.210 0.000 0.799 9 E CB -0.218 29.693 29.700 0.351 0.000 0.748 9 E HN 0.148 nan 8.360 nan 0.000 0.449 10 L N 1.918 123.170 121.223 0.047 0.000 1.989 10 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 10 L C 2.020 178.714 176.870 -0.292 0.000 1.071 10 L CA 1.917 56.468 54.840 -0.482 0.000 0.749 10 L CB -0.481 41.234 42.059 -0.574 0.000 0.890 10 L HN 0.052 nan 8.230 nan 0.000 0.431 11 E N -0.557 119.554 120.200 -0.148 0.000 2.085 11 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 11 E C 1.790 178.344 176.600 -0.077 0.000 0.994 11 E CA 1.515 57.852 56.400 -0.105 0.000 0.801 11 E CB -0.129 29.536 29.700 -0.059 0.000 0.743 11 E HN 0.601 nan 8.360 nan 0.000 0.453 12 D N 0.341 120.716 120.400 -0.042 0.000 2.178 12 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 12 D C 1.961 178.245 176.300 -0.027 0.000 0.974 12 D CA 0.653 54.643 54.000 -0.017 0.000 0.841 12 D CB -0.067 40.744 40.800 0.018 0.000 0.953 12 D HN 0.142 nan 8.370 nan 0.000 0.478 13 L N 0.192 121.386 121.223 -0.048 0.000 2.162 13 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 13 L C 2.438 179.254 176.870 -0.091 0.000 1.086 13 L CA 0.748 55.557 54.840 -0.053 0.000 0.778 13 L CB -0.103 41.933 42.059 -0.038 0.000 0.928 13 L HN -0.058 nan 8.230 nan 0.000 0.446 14 Q N -0.181 119.537 119.800 -0.135 0.000 2.084 14 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 14 Q C 2.170 178.121 176.000 -0.082 0.000 0.978 14 Q CA 1.604 57.332 55.803 -0.124 0.000 0.844 14 Q CB -0.028 28.619 28.738 -0.152 0.000 0.898 14 Q HN 0.353 nan 8.270 nan 0.000 0.426 15 K N 0.299 120.657 120.400 -0.069 0.000 2.002 15 K HA -0.073 4.247 4.320 -0.001 0.000 0.209 15 K C 0.489 177.064 176.600 -0.041 0.000 1.048 15 K CA 0.935 57.193 56.287 -0.048 0.000 0.930 15 K CB 0.304 32.781 32.500 -0.038 0.000 0.714 15 K HN -0.163 nan 8.250 nan 0.000 0.438 16 K N 1.094 121.470 120.400 -0.040 0.000 2.682 16 K HA 0.266 4.585 4.320 -0.001 0.000 0.189 16 K C -2.752 173.818 176.600 -0.050 0.000 1.062 16 K CA -1.717 54.550 56.287 -0.035 0.000 0.997 16 K CB 1.391 33.880 32.500 -0.019 0.000 1.405 16 K HN 0.044 nan 8.250 nan 0.000 0.588 17 P HA 0.290 nan 4.420 nan 0.000 0.277 17 P C -2.444 174.765 177.300 -0.152 0.000 1.240 17 P CA -1.401 61.638 63.100 -0.102 0.000 0.798 17 P CB 0.014 31.655 31.700 -0.099 0.000 0.979 18 P HA 0.219 nan 4.420 nan 0.000 0.275 18 P C -2.137 174.869 177.300 -0.490 0.000 1.228 18 P CA -1.707 61.119 63.100 -0.456 0.000 0.786 18 P CB -0.217 30.953 31.700 -0.883 0.000 0.927 19 P HA -0.128 nan 4.420 nan 0.000 0.221 19 P C 0.854 178.134 177.300 -0.034 0.000 1.145 19 P CA 1.460 64.504 63.100 -0.094 0.000 0.795 19 P CB -0.518 31.203 31.700 0.035 0.000 0.775 20 Y N -2.927 117.419 120.300 0.076 0.000 2.468 20 Y HA 0.549 5.100 4.550 0.001 0.000 0.268 20 Y C 0.310 176.271 175.900 0.102 0.000 1.177 20 Y CA -1.081 57.077 58.100 0.097 0.000 1.265 20 Y CB -0.500 38.021 38.460 0.101 0.000 1.103 20 Y HN -0.226 nan 8.280 nan 0.000 0.522 21 L N 2.354 123.526 121.223 -0.086 0.000 2.404 21 L HA 0.608 4.947 4.340 -0.001 0.000 0.272 21 L C -1.163 175.700 176.870 -0.010 0.000 0.980 21 L CA -0.755 54.086 54.840 0.002 0.000 0.836 21 L CB 1.106 43.116 42.059 -0.080 0.000 1.238 21 L HN 0.023 nan 8.230 nan 0.000 0.408 22 R N 3.041 123.568 120.500 0.045 0.000 2.888 22 R HA 0.512 4.851 4.340 -0.001 0.000 0.266 22 R C -0.108 176.211 176.300 0.032 0.000 1.020 22 R CA -1.012 55.104 56.100 0.028 0.000 0.963 22 R CB 1.209 31.534 30.300 0.041 0.000 1.197 22 R HN 0.655 nan 8.270 nan 0.000 0.481 23 N N -0.143 118.563 118.700 0.011 0.000 2.708 23 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 23 N C -0.416 175.100 175.510 0.010 0.000 1.097 23 N CA 0.446 53.502 53.050 0.010 0.000 0.710 23 N CB -1.264 37.239 38.487 0.026 0.000 1.032 23 N HN 0.401 nan 8.380 nan 0.000 0.551 24 L N 0.711 121.922 121.223 -0.020 0.000 2.500 24 L HA 0.362 4.701 4.340 -0.001 0.000 0.272 24 L C 0.515 177.308 176.870 -0.128 0.000 1.149 24 L CA 0.238 55.041 54.840 -0.062 0.000 0.897 24 L CB 0.098 42.092 42.059 -0.108 0.000 1.178 24 L HN 0.355 nan 8.230 nan 0.000 0.473 25 S N 2.312 117.945 115.700 -0.112 0.000 2.567 25 S HA 0.727 5.196 4.470 -0.001 0.000 0.270 25 S C -0.677 173.874 174.600 -0.081 0.000 1.152 25 S CA -0.329 57.790 58.200 -0.135 0.000 0.835 25 S CB 0.971 64.144 63.200 -0.044 0.000 1.115 25 S HN 0.881 nan 8.310 nan 0.000 0.459 26 S N 0.996 116.641 115.700 -0.092 0.000 2.616 26 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 26 S C -0.178 174.519 174.600 0.161 0.000 1.234 26 S CA -0.651 57.602 58.200 0.089 0.000 1.028 26 S CB 0.775 64.024 63.200 0.081 0.000 0.988 26 S HN 0.836 nan 8.310 nan 0.000 0.522 27 D N 0.955 121.513 120.400 0.263 0.000 2.601 27 D HA -0.082 4.557 4.640 -0.001 0.000 0.229 27 D C 0.387 176.760 176.300 0.122 0.000 1.140 27 D CA 0.434 54.577 54.000 0.238 0.000 0.862 27 D CB 0.505 41.455 40.800 0.249 0.000 1.192 27 D HN 0.586 nan 8.370 nan 0.000 0.480 28 D N 2.890 123.338 120.400 0.080 0.000 2.204 28 D HA -0.255 4.384 4.640 -0.001 0.000 0.189 28 D C 1.569 177.898 176.300 0.047 0.000 1.006 28 D CA 2.692 56.718 54.000 0.045 0.000 0.855 28 D CB -0.181 40.634 40.800 0.025 0.000 0.946 28 D HN 0.516 nan 8.370 nan 0.000 0.448 29 A N 0.117 122.970 122.820 0.056 0.000 1.849 29 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 29 A C 1.297 178.918 177.584 0.062 0.000 1.269 29 A CA 0.433 52.501 52.037 0.050 0.000 0.605 29 A CB -0.422 18.605 19.000 0.045 0.000 0.937 29 A HN 0.158 nan 8.150 nan 0.000 0.461 30 N N 0.629 119.376 118.700 0.079 0.000 2.442 30 N HA 0.133 4.872 4.740 -0.001 0.000 0.265 30 N C 0.419 175.999 175.510 0.117 0.000 1.138 30 N CA 0.133 53.233 53.050 0.084 0.000 0.956 30 N CB 1.439 39.974 38.487 0.081 0.000 1.067 30 N HN 0.019 nan 8.380 nan 0.000 0.474 31 V N 4.673 124.649 119.914 0.103 0.000 3.217 31 V HA 0.017 4.137 4.120 -0.001 0.000 0.264 31 V C 1.593 177.801 176.094 0.190 0.000 1.135 31 V CA 1.086 63.470 62.300 0.140 0.000 1.142 31 V CB -0.232 31.643 31.823 0.086 0.000 0.754 31 V HN 0.636 nan 8.190 nan 0.000 0.484 32 L N -0.366 120.931 121.223 0.123 0.000 2.653 32 L HA 0.262 4.602 4.340 -0.001 0.000 0.231 32 L C -0.109 176.845 176.870 0.139 0.000 1.153 32 L CA 0.011 54.911 54.840 0.101 0.000 0.933 32 L CB 0.604 42.698 42.059 0.059 0.000 1.175 32 L HN 0.059 nan 8.230 nan 0.000 0.473 33 V N -0.608 119.395 119.914 0.148 0.000 2.487 33 V HA 0.385 4.504 4.120 -0.001 0.000 0.298 33 V C -0.720 175.531 176.094 0.260 0.000 1.028 33 V CA -0.647 61.680 62.300 0.044 0.000 0.860 33 V CB 1.924 33.746 31.823 -0.002 0.000 0.991 33 V HN 0.100 nan 8.190 nan 0.000 0.427 34 W N 2.502 123.724 121.300 -0.130 0.000 2.655 34 W HA 0.679 5.336 4.660 -0.005 0.000 0.358 34 W C 0.021 176.325 176.519 -0.359 0.000 1.100 34 W CA -0.801 56.478 57.345 -0.111 0.000 1.195 34 W CB 0.743 30.214 29.460 0.018 0.000 1.403 34 W HN 0.495 nan 8.180 nan 0.000 0.589 35 H N 0.176 119.389 119.070 0.237 0.000 2.768 35 H HA 0.766 5.321 4.556 -0.001 0.000 0.371 35 H C -0.921 174.468 175.328 0.102 0.000 1.151 35 H CA -0.753 55.371 56.048 0.127 0.000 1.165 35 H CB 2.131 31.941 29.762 0.080 0.000 1.722 35 H HN 0.451 nan 8.280 nan 0.000 0.543 36 A N 2.558 125.499 122.820 0.201 0.000 2.604 36 A HA 0.465 4.784 4.320 -0.001 0.000 0.295 36 A C -1.342 176.329 177.584 0.146 0.000 1.067 36 A CA -0.737 51.385 52.037 0.142 0.000 0.683 36 A CB 1.376 20.455 19.000 0.131 0.000 1.281 36 A HN 0.517 nan 8.150 nan 0.000 0.407 37 L N 1.767 123.068 121.223 0.131 0.000 2.290 37 L HA 0.411 4.750 4.340 -0.001 0.000 0.284 37 L C -0.441 176.552 176.870 0.205 0.000 1.078 37 L CA -0.657 54.279 54.840 0.160 0.000 0.815 37 L CB 1.128 43.257 42.059 0.116 0.000 1.162 37 L HN 0.690 nan 8.230 nan 0.000 0.435 38 L N 4.373 125.771 121.223 0.292 0.000 2.312 38 L HA 0.392 4.732 4.340 -0.001 0.000 0.281 38 L C -0.642 176.453 176.870 0.374 0.000 1.070 38 L CA -0.073 54.976 54.840 0.347 0.000 0.805 38 L CB 1.289 43.589 42.059 0.401 0.000 1.174 38 L HN 0.373 nan 8.230 nan 0.000 0.434 39 L N 7.553 128.981 121.223 0.342 0.000 2.387 39 L HA 0.515 4.854 4.340 -0.001 0.000 0.259 39 L C -2.154 174.908 176.870 0.320 0.000 1.050 39 L CA -1.377 53.652 54.840 0.316 0.000 0.922 39 L CB 0.764 42.973 42.059 0.250 0.000 1.280 39 L HN 0.518 nan 8.230 nan 0.000 0.449 40 P HA 0.211 nan 4.420 nan 0.000 0.274 40 P C -0.217 177.265 177.300 0.304 0.000 1.231 40 P CA -0.232 63.033 63.100 0.276 0.000 0.790 40 P CB 1.103 32.955 31.700 0.254 0.000 0.951 41 D N -0.736 119.800 120.400 0.228 0.000 2.366 41 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 41 D C 0.524 176.924 176.300 0.167 0.000 1.022 41 D CA 0.748 54.868 54.000 0.201 0.000 0.868 41 D CB -0.059 40.816 40.800 0.125 0.000 0.953 41 D HN 0.310 nan 8.370 nan 0.000 0.514 42 Q N 1.642 121.580 119.800 0.229 0.000 2.295 42 Q HA 0.239 4.579 4.340 -0.001 0.000 0.259 42 Q C -2.633 173.535 176.000 0.280 0.000 0.976 42 Q CA -1.932 54.000 55.803 0.216 0.000 0.923 42 Q CB 1.253 30.149 28.738 0.263 0.000 1.185 42 Q HN -0.119 nan 8.270 nan 0.000 0.410 43 P HA 0.046 nan 4.420 nan 0.000 0.269 43 P C -2.256 175.064 177.300 0.034 0.000 1.209 43 P CA -0.909 62.246 63.100 0.092 0.000 0.776 43 P CB 0.482 32.143 31.700 -0.065 0.000 0.876 44 P HA 0.038 nan 4.420 nan 0.000 0.261 44 P C 0.255 177.610 177.300 0.091 0.000 1.352 44 P CA 0.376 63.512 63.100 0.059 0.000 0.891 44 P CB -0.013 31.639 31.700 -0.080 0.000 1.383 45 Y N 0.525 121.058 120.300 0.389 0.000 2.497 45 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 45 Y C 2.754 178.898 175.900 0.407 0.000 1.137 45 Y CA 1.017 59.363 58.100 0.409 0.000 1.285 45 Y CB -1.496 37.140 38.460 0.292 0.000 0.991 45 Y HN 0.270 nan 8.280 nan 0.000 0.556 46 H N -0.841 118.411 119.070 0.304 0.000 2.559 46 H HA -0.003 4.553 4.556 -0.001 0.000 0.273 46 H C 1.467 176.896 175.328 0.168 0.000 1.000 46 H CA 0.805 56.990 56.048 0.229 0.000 1.195 46 H CB -0.692 29.168 29.762 0.163 0.000 1.368 46 H HN 0.408 nan 8.280 nan 0.000 0.592 47 L N -0.455 120.543 121.223 -0.374 0.000 2.313 47 L HA 0.046 4.386 4.340 -0.001 0.000 0.214 47 L C 0.740 177.554 176.870 -0.094 0.000 1.119 47 L CA 0.842 55.502 54.840 -0.300 0.000 0.809 47 L CB -0.047 41.855 42.059 -0.263 0.000 0.933 47 L HN 0.007 nan 8.230 nan 0.000 0.449 48 K N -0.419 119.984 120.400 0.005 0.000 2.372 48 K HA 0.770 5.090 4.320 -0.001 0.000 0.251 48 K C -0.958 175.590 176.600 -0.087 0.000 1.055 48 K CA -0.572 55.650 56.287 -0.109 0.000 0.879 48 K CB 1.849 34.187 32.500 -0.269 0.000 1.384 48 K HN -0.165 nan 8.250 nan 0.000 0.465 49 A N 0.530 123.181 122.820 -0.282 0.000 2.413 49 A HA 0.846 5.165 4.320 -0.001 0.000 0.307 49 A C -1.543 175.838 177.584 -0.338 0.000 1.087 49 A CA -0.569 51.414 52.037 -0.089 0.000 0.750 49 A CB 0.655 19.659 19.000 0.007 0.000 1.296 49 A HN 0.440 nan 8.150 nan 0.000 0.423 50 F N 1.719 121.793 119.950 0.206 0.000 2.499 50 F HA 0.342 4.868 4.527 -0.002 0.000 0.333 50 F C 0.418 176.389 175.800 0.285 0.000 1.138 50 F CA -0.592 57.567 58.000 0.265 0.000 0.945 50 F CB 1.870 41.049 39.000 0.299 0.000 1.181 50 F HN 0.639 nan 8.300 nan 0.000 0.435 51 N N 4.052 122.958 118.700 0.344 0.000 2.514 51 N HA 0.507 5.246 4.740 -0.001 0.000 0.277 51 N C -1.394 174.262 175.510 0.243 0.000 1.126 51 N CA -0.117 53.086 53.050 0.254 0.000 0.978 51 N CB 1.049 39.639 38.487 0.173 0.000 1.106 51 N HN 0.594 nan 8.380 nan 0.000 0.461 52 L N 0.857 122.153 121.223 0.121 0.000 2.370 52 L HA 0.633 4.972 4.340 -0.001 0.000 0.266 52 L C -0.009 176.846 176.870 -0.026 0.000 1.002 52 L CA -0.959 53.845 54.840 -0.059 0.000 0.818 52 L CB 1.515 43.376 42.059 -0.331 0.000 1.325 52 L HN 0.361 nan 8.230 nan 0.000 0.418 53 R N 1.862 122.292 120.500 -0.117 0.000 2.265 53 R HA 0.722 5.061 4.340 -0.001 0.000 0.328 53 R C -1.425 174.695 176.300 -0.301 0.000 0.969 53 R CA -0.468 55.489 56.100 -0.238 0.000 0.832 53 R CB 0.783 30.997 30.300 -0.144 0.000 1.139 53 R HN 0.800 nan 8.270 nan 0.000 0.457 54 I N 3.143 123.508 120.570 -0.342 0.000 2.307 54 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 54 I C -0.305 175.430 176.117 -0.636 0.000 1.021 54 I CA -0.116 60.884 61.300 -0.501 0.000 1.224 54 I CB 1.949 39.661 38.000 -0.479 0.000 1.376 54 I HN 0.472 nan 8.210 nan 0.000 0.470 55 S N 6.146 121.453 115.700 -0.655 0.000 2.437 55 S HA 0.567 5.036 4.470 -0.001 0.000 0.305 55 S C -0.515 173.604 174.600 -0.803 0.000 1.109 55 S CA -0.478 57.392 58.200 -0.550 0.000 1.099 55 S CB 0.511 63.513 63.200 -0.330 0.000 1.004 55 S HN 0.239 nan 8.310 nan 0.000 0.475 56 F N 4.822 124.485 119.950 -0.477 0.000 2.405 56 F HA 0.381 4.913 4.527 0.007 0.000 0.355 56 F C -1.673 173.968 175.800 -0.265 0.000 1.121 56 F CA -2.204 55.497 58.000 -0.497 0.000 1.112 56 F CB 0.701 39.325 39.000 -0.628 0.000 1.126 56 F HN 0.320 nan 8.300 nan 0.000 0.481 57 P HA 0.082 nan 4.420 nan 0.000 0.272 57 P C -2.191 175.143 177.300 0.056 0.000 1.230 57 P CA -1.385 61.705 63.100 -0.016 0.000 0.788 57 P CB 0.681 32.358 31.700 -0.039 0.000 0.949 58 P HA -0.113 nan 4.420 nan 0.000 0.222 58 P C 0.851 178.192 177.300 0.068 0.000 1.147 58 P CA 1.438 64.570 63.100 0.052 0.000 0.790 58 P CB 0.091 31.815 31.700 0.040 0.000 0.780 59 E N -1.529 118.721 120.200 0.084 0.000 2.358 59 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 59 E C 0.564 177.189 176.600 0.042 0.000 1.010 59 E CA -0.148 56.321 56.400 0.115 0.000 0.856 59 E CB -0.890 28.908 29.700 0.164 0.000 0.795 59 E HN 0.267 nan 8.360 nan 0.000 0.504 60 Y N 2.600 122.866 120.300 -0.056 0.000 2.969 60 Y HA -0.064 4.483 4.550 -0.006 0.000 0.339 60 Y C -1.717 174.061 175.900 -0.202 0.000 1.272 60 Y CA -1.451 56.610 58.100 -0.065 0.000 1.577 60 Y CB 0.759 39.229 38.460 0.018 0.000 1.234 60 Y HN -0.008 nan 8.280 nan 0.000 0.590 61 P HA 0.068 nan 4.420 nan 0.000 0.268 61 P C 0.578 177.907 177.300 0.048 0.000 1.329 61 P CA 0.346 62.999 63.100 -0.744 0.000 0.899 61 P CB 0.045 31.294 31.700 -0.751 0.000 1.378 62 F N 0.461 120.496 119.950 0.141 0.000 2.163 62 F HA 0.058 4.586 4.527 0.003 0.000 0.297 62 F C 1.405 177.410 175.800 0.343 0.000 1.094 62 F CA 0.595 58.725 58.000 0.218 0.000 1.290 62 F CB -0.938 38.121 39.000 0.099 0.000 1.017 62 F HN -0.201 nan 8.300 nan 0.000 0.483 63 K N 1.755 122.341 120.400 0.309 0.000 2.118 63 K HA 0.255 4.574 4.320 -0.001 0.000 0.267 63 K C -2.494 173.832 176.600 -0.457 0.000 0.991 63 K CA -1.829 54.465 56.287 0.013 0.000 0.916 63 K CB 0.950 33.453 32.500 0.004 0.000 1.041 63 K HN -0.157 nan 8.250 nan 0.000 0.455 64 P HA 0.216 nan 4.420 nan 0.000 0.281 64 P C -2.610 174.194 177.300 -0.827 0.000 1.249 64 P CA -1.637 60.468 63.100 -1.659 0.000 0.810 64 P CB 0.372 31.386 31.700 -1.144 0.000 1.008 65 P HA 0.349 nan 4.420 nan 0.000 0.277 65 P C -0.658 176.271 177.300 -0.618 0.000 1.271 65 P CA -0.179 62.425 63.100 -0.828 0.000 0.795 65 P CB 0.686 31.638 31.700 -1.246 0.000 1.101 66 M N 0.573 119.817 119.600 -0.592 0.000 2.197 66 M HA 0.437 4.917 4.480 -0.001 0.000 0.301 66 M C -0.424 175.628 176.300 -0.413 0.000 0.987 66 M CA -0.337 54.718 55.300 -0.409 0.000 0.921 66 M CB 1.803 34.214 32.600 -0.314 0.000 1.569 66 M HN 0.135 nan 8.290 nan 0.000 0.431 67 I N 3.861 124.229 120.570 -0.336 0.000 2.377 67 I HA 0.526 4.696 4.170 -0.001 0.000 0.293 67 I C -0.431 175.525 176.117 -0.268 0.000 0.987 67 I CA -0.761 60.343 61.300 -0.327 0.000 1.185 67 I CB 1.610 39.416 38.000 -0.323 0.000 1.341 67 I HN 0.651 nan 8.210 nan 0.000 0.455 68 K N 4.941 125.181 120.400 -0.268 0.000 2.469 68 K HA 0.552 4.871 4.320 -0.001 0.000 0.254 68 K C -1.496 174.954 176.600 -0.249 0.000 0.939 68 K CA -0.739 55.438 56.287 -0.185 0.000 0.812 68 K CB 1.806 34.257 32.500 -0.082 0.000 1.301 68 K HN 0.186 nan 8.250 nan 0.000 0.433 69 F N 1.722 121.665 119.950 -0.012 0.000 2.443 69 F HA 0.103 4.630 4.527 0.001 0.000 0.353 69 F C 1.678 177.517 175.800 0.065 0.000 1.101 69 F CA 0.207 58.233 58.000 0.044 0.000 1.226 69 F CB 1.593 40.619 39.000 0.044 0.000 1.140 69 F HN 0.811 nan 8.300 nan 0.000 0.557 70 T N -2.218 112.487 114.554 0.253 0.000 3.021 70 T HA 0.015 4.365 4.350 -0.001 0.000 0.245 70 T C 0.812 175.632 174.700 0.201 0.000 1.028 70 T CA 0.148 62.360 62.100 0.186 0.000 1.139 70 T CB -0.418 68.544 68.868 0.156 0.000 0.884 70 T HN 0.429 nan 8.240 nan 0.000 0.457 71 T N 3.776 118.497 114.554 0.277 0.000 2.902 71 T HA 0.188 4.537 4.350 -0.001 0.000 0.301 71 T C 0.176 175.073 174.700 0.330 0.000 1.012 71 T CA -0.326 61.946 62.100 0.287 0.000 1.151 71 T CB 0.397 69.475 68.868 0.350 0.000 0.946 71 T HN 0.117 nan 8.240 nan 0.000 0.542 72 K N 2.848 123.377 120.400 0.215 0.000 2.401 72 K HA 0.373 4.692 4.320 -0.001 0.000 0.278 72 K C -0.077 176.840 176.600 0.530 0.000 1.018 72 K CA -0.067 56.363 56.287 0.239 0.000 0.981 72 K CB 0.619 33.069 32.500 -0.084 0.000 0.933 72 K HN 0.621 nan 8.250 nan 0.000 0.477 73 I N 1.878 122.677 120.570 0.381 0.000 2.686 73 I HA 0.209 4.378 4.170 -0.001 0.000 0.295 73 I C -1.553 174.637 176.117 0.120 0.000 1.114 73 I CA -1.239 60.218 61.300 0.263 0.000 1.038 73 I CB 1.752 39.452 38.000 -0.502 0.000 1.238 73 I HN 0.566 nan 8.210 nan 0.000 0.420 74 Y N 7.555 127.866 120.300 0.018 0.000 2.434 74 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 74 Y C -1.072 174.861 175.900 0.055 0.000 0.965 74 Y CA 0.014 57.958 58.100 -0.260 0.000 1.205 74 Y CB 0.097 38.278 38.460 -0.466 0.000 1.121 74 Y HN 0.515 nan 8.280 nan 0.000 0.507 75 H N 7.578 126.502 119.070 -0.244 0.000 3.086 75 H HA 0.226 4.782 4.556 -0.000 0.000 0.353 75 H C -2.434 172.805 175.328 -0.149 0.000 1.134 75 H CA -1.904 54.083 56.048 -0.102 0.000 1.248 75 H CB 2.939 32.505 29.762 -0.327 0.000 1.878 75 H HN 0.349 nan 8.280 nan 0.000 0.527 76 P HA -0.106 nan 4.420 nan 0.000 0.218 76 P C 0.573 177.892 177.300 0.031 0.000 1.146 76 P CA 1.209 64.263 63.100 -0.077 0.000 0.813 76 P CB 0.492 32.095 31.700 -0.162 0.000 0.778 77 N N -1.160 117.679 118.700 0.232 0.000 2.203 77 N HA 0.110 4.850 4.740 -0.001 0.000 0.207 77 N C -0.304 175.210 175.510 0.007 0.000 1.130 77 N CA 0.180 53.292 53.050 0.104 0.000 0.861 77 N CB 1.287 39.835 38.487 0.101 0.000 1.005 77 N HN 0.044 nan 8.380 nan 0.000 0.507 78 V N 1.423 121.325 119.914 -0.021 0.000 2.735 78 V HA 0.206 4.325 4.120 -0.001 0.000 0.310 78 V C -0.258 175.803 176.094 -0.056 0.000 1.061 78 V CA -1.118 61.145 62.300 -0.061 0.000 0.913 78 V CB 2.282 33.984 31.823 -0.202 0.000 1.005 78 V HN 0.109 nan 8.190 nan 0.000 0.428 79 D N 1.917 122.301 120.400 -0.027 0.000 2.451 79 D HA 0.183 4.822 4.640 -0.001 0.000 0.259 79 D C 0.816 177.096 176.300 -0.033 0.000 1.201 79 D CA -0.523 53.454 54.000 -0.039 0.000 1.028 79 D CB 0.725 41.511 40.800 -0.025 0.000 1.095 79 D HN 0.562 nan 8.370 nan 0.000 0.539 80 E N -0.920 119.260 120.200 -0.034 0.000 2.333 80 E HA -0.146 4.203 4.350 -0.001 0.000 0.198 80 E C 0.364 176.973 176.600 0.014 0.000 1.007 80 E CA 0.837 57.229 56.400 -0.013 0.000 0.845 80 E CB -0.443 29.252 29.700 -0.008 0.000 0.766 80 E HN 0.446 nan 8.360 nan 0.000 0.507 81 N N -0.505 118.205 118.700 0.016 0.000 2.279 81 N HA 0.115 4.855 4.740 -0.001 0.000 0.226 81 N C 0.589 176.133 175.510 0.057 0.000 1.126 81 N CA 0.425 53.492 53.050 0.029 0.000 0.846 81 N CB 1.265 39.761 38.487 0.015 0.000 1.050 81 N HN 0.195 nan 8.380 nan 0.000 0.502 82 G N -0.125 108.729 108.800 0.091 0.000 2.184 82 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 82 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 82 G C 0.034 175.029 174.900 0.159 0.000 0.975 82 G CA -0.033 45.179 45.100 0.187 0.000 0.642 82 G HN 0.278 nan 8.290 nan 0.000 0.536 83 Q N 0.192 120.033 119.800 0.069 0.000 2.373 83 Q HA 0.584 4.923 4.340 -0.001 0.000 0.255 83 Q C 0.854 176.877 176.000 0.039 0.000 0.980 83 Q CA 0.601 56.421 55.803 0.027 0.000 0.882 83 Q CB 1.470 30.208 28.738 -0.001 0.000 1.249 83 Q HN 1.057 nan 8.270 nan 0.000 0.438 84 I N -2.908 117.669 120.570 0.011 0.000 2.994 84 I HA 0.464 4.634 4.170 -0.001 0.000 0.306 84 I C -1.167 174.939 176.117 -0.019 0.000 1.195 84 I CA -1.145 60.160 61.300 0.008 0.000 1.001 84 I CB 2.148 40.166 38.000 0.030 0.000 1.244 84 I HN 0.356 nan 8.210 nan 0.000 0.437 85 C N 4.674 123.965 119.300 -0.015 0.000 2.239 85 C HA 0.681 5.140 4.460 -0.001 0.000 0.325 85 C C -0.247 174.734 174.990 -0.015 0.000 1.231 85 C CA -0.242 58.766 59.018 -0.017 0.000 1.652 85 C CB 0.065 27.797 27.740 -0.012 0.000 2.284 85 C HN 0.550 nan 8.230 nan 0.000 0.499 86 L N 8.241 129.453 121.223 -0.019 0.000 2.345 86 L HA 0.477 4.816 4.340 -0.001 0.000 0.274 86 L C -1.840 175.035 176.870 0.008 0.000 0.999 86 L CA -1.886 52.947 54.840 -0.011 0.000 0.849 86 L CB 1.328 43.370 42.059 -0.027 0.000 1.220 86 L HN 0.312 nan 8.230 nan 0.000 0.422 87 P HA -0.200 nan 4.420 nan 0.000 0.215 87 P C 1.816 179.157 177.300 0.068 0.000 1.163 87 P CA 1.532 64.653 63.100 0.035 0.000 0.894 87 P CB 0.196 31.912 31.700 0.026 0.000 0.791 88 I N -0.542 120.073 120.570 0.075 0.000 2.381 88 I HA -0.222 3.947 4.170 -0.001 0.000 0.255 88 I C 1.497 177.756 176.117 0.237 0.000 1.140 88 I CA 1.664 63.039 61.300 0.126 0.000 1.404 88 I CB -0.103 37.962 38.000 0.108 0.000 1.075 88 I HN -0.074 nan 8.210 nan 0.000 0.433 89 I N -2.286 118.380 120.570 0.160 0.000 4.009 89 I HA 0.247 4.416 4.170 -0.001 0.000 0.331 89 I C 0.827 176.975 176.117 0.051 0.000 1.462 89 I CA -0.530 60.852 61.300 0.136 0.000 1.117 89 I CB -0.182 37.786 38.000 -0.053 0.000 1.091 89 I HN 0.043 nan 8.210 nan 0.000 0.410 90 S N 0.376 116.122 115.700 0.077 0.000 2.593 90 S HA 0.279 4.748 4.470 -0.001 0.000 0.269 90 S C 1.081 175.746 174.600 0.108 0.000 1.334 90 S CA -0.004 58.226 58.200 0.051 0.000 1.015 90 S CB 1.521 64.745 63.200 0.041 0.000 0.912 90 S HN 0.303 nan 8.310 nan 0.000 0.541 91 S N 0.806 116.549 115.700 0.072 0.000 2.355 91 S HA -0.134 4.336 4.470 -0.001 0.000 0.222 91 S C 1.785 176.456 174.600 0.119 0.000 1.031 91 S CA 1.182 59.445 58.200 0.106 0.000 0.993 91 S CB -0.801 62.432 63.200 0.055 0.000 0.859 91 S HN 0.935 nan 8.310 nan 0.000 0.453 92 E N 1.853 122.099 120.200 0.076 0.000 2.132 92 E HA -0.294 4.056 4.350 -0.001 0.000 0.218 92 E C 1.321 177.968 176.600 0.078 0.000 1.058 92 E CA 1.988 58.426 56.400 0.063 0.000 0.882 92 E CB -0.154 29.571 29.700 0.042 0.000 0.774 92 E HN 0.409 nan 8.360 nan 0.000 0.467 93 N N -0.578 118.182 118.700 0.100 0.000 2.392 93 N HA -0.053 4.686 4.740 -0.001 0.000 0.177 93 N C -0.094 175.492 175.510 0.126 0.000 1.066 93 N CA 0.268 53.373 53.050 0.092 0.000 0.895 93 N CB -0.256 38.280 38.487 0.082 0.000 0.988 93 N HN 0.342 nan 8.380 nan 0.000 0.457 94 W N 2.962 124.272 121.300 0.016 0.000 2.264 94 W HA 0.043 4.700 4.660 -0.005 0.000 0.331 94 W C -0.906 175.632 176.519 0.032 0.000 1.364 94 W CA 0.290 57.652 57.345 0.027 0.000 1.253 94 W CB 0.314 29.795 29.460 0.036 0.000 1.215 94 W HN -0.189 nan 8.180 nan 0.000 0.561 95 K N 7.450 127.296 120.400 -0.924 0.000 2.413 95 K HA 0.235 4.554 4.320 -0.001 0.000 0.257 95 K C -1.699 174.095 176.600 -1.343 0.000 0.946 95 K CA -1.713 54.072 56.287 -0.838 0.000 0.823 95 K CB 2.053 34.285 32.500 -0.447 0.000 1.109 95 K HN 0.097 nan 8.250 nan 0.000 0.427 96 P HA -0.234 nan 4.420 nan 0.000 0.219 96 P C 0.622 177.676 177.300 -0.409 0.000 1.144 96 P CA 1.135 63.942 63.100 -0.490 0.000 0.806 96 P CB -0.041 31.605 31.700 -0.089 0.000 0.771 97 C N -5.162 113.921 119.300 -0.363 0.000 2.626 97 C HA 0.191 4.650 4.460 -0.001 0.000 0.266 97 C C 0.914 175.787 174.990 -0.196 0.000 1.317 97 C CA -0.446 58.445 59.018 -0.212 0.000 1.716 97 C CB -2.022 25.634 27.740 -0.141 0.000 1.819 97 C HN 0.082 nan 8.230 nan 0.000 0.578 98 T N 3.336 117.680 114.554 -0.351 0.000 2.817 98 T HA 0.138 4.487 4.350 -0.001 0.000 0.295 98 T C 0.241 174.978 174.700 0.063 0.000 0.958 98 T CA 0.704 62.687 62.100 -0.196 0.000 1.157 98 T CB 0.275 68.941 68.868 -0.336 0.000 0.898 98 T HN 0.531 nan 8.240 nan 0.000 0.536 99 K N 2.385 122.865 120.400 0.134 0.000 2.098 99 K HA 0.237 4.556 4.320 -0.001 0.000 0.257 99 K C 1.446 178.217 176.600 0.284 0.000 0.999 99 K CA -0.606 55.819 56.287 0.229 0.000 0.924 99 K CB 0.842 33.439 32.500 0.161 0.000 1.028 99 K HN 0.471 nan 8.250 nan 0.000 0.466 100 T N 0.223 114.972 114.554 0.324 0.000 2.833 100 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 100 T C 2.057 176.902 174.700 0.241 0.000 1.054 100 T CA 1.649 63.914 62.100 0.274 0.000 1.135 100 T CB -0.517 68.522 68.868 0.284 0.000 0.869 100 T HN 0.839 nan 8.240 nan 0.000 0.466 101 C N 1.858 121.301 119.300 0.239 0.000 2.413 101 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 101 C C 2.581 177.678 174.990 0.179 0.000 1.265 101 C CA 0.467 59.605 59.018 0.200 0.000 1.752 101 C CB -1.538 26.298 27.740 0.161 0.000 1.998 101 C HN 0.486 nan 8.230 nan 0.000 0.489 102 Q N 1.034 120.929 119.800 0.158 0.000 2.079 102 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 102 Q C 2.612 178.689 176.000 0.127 0.000 0.974 102 Q CA 1.843 57.724 55.803 0.131 0.000 0.840 102 Q CB -0.279 28.525 28.738 0.110 0.000 0.898 102 Q HN 0.708 nan 8.270 nan 0.000 0.430 103 V N 1.372 121.374 119.914 0.146 0.000 2.282 103 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 103 V C 2.191 178.334 176.094 0.082 0.000 1.057 103 V CA 1.777 64.142 62.300 0.109 0.000 1.032 103 V CB -0.626 31.249 31.823 0.087 0.000 0.645 103 V HN 0.345 nan 8.190 nan 0.000 0.447 104 L N -0.227 121.072 121.223 0.126 0.000 2.109 104 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 104 L C 2.605 179.575 176.870 0.166 0.000 1.086 104 L CA 1.800 56.734 54.840 0.156 0.000 0.760 104 L CB -0.553 41.648 42.059 0.236 0.000 0.910 104 L HN 0.462 nan 8.230 nan 0.000 0.437 105 E N 0.850 121.156 120.200 0.176 0.000 2.051 105 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 105 E C 2.207 178.803 176.600 -0.008 0.000 0.991 105 E CA 1.459 57.925 56.400 0.110 0.000 0.799 105 E CB -0.064 29.720 29.700 0.139 0.000 0.748 105 E HN 0.394 nan 8.360 nan 0.000 0.449 106 A N 0.790 123.624 122.820 0.023 0.000 1.969 106 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 106 A C 2.169 179.738 177.584 -0.026 0.000 1.169 106 A CA 1.320 53.357 52.037 -0.000 0.000 0.635 106 A CB -0.642 18.371 19.000 0.023 0.000 0.810 106 A HN 0.432 nan 8.150 nan 0.000 0.445 107 L N 0.394 121.604 121.223 -0.022 0.000 2.056 107 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 107 L C 1.964 178.798 176.870 -0.060 0.000 1.078 107 L CA 2.573 57.393 54.840 -0.033 0.000 0.749 107 L CB -0.781 41.259 42.059 -0.033 0.000 0.901 107 L HN 0.449 nan 8.230 nan 0.000 0.433 108 N N -0.621 118.006 118.700 -0.122 0.000 2.069 108 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 108 N C 1.726 177.120 175.510 -0.192 0.000 1.031 108 N CA 1.999 54.898 53.050 -0.252 0.000 0.852 108 N CB -0.366 37.669 38.487 -0.753 0.000 1.018 108 N HN 0.264 nan 8.380 nan 0.000 0.423 109 V N 0.928 120.749 119.914 -0.155 0.000 2.255 109 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 109 V C 2.419 178.478 176.094 -0.058 0.000 1.051 109 V CA 1.583 63.829 62.300 -0.090 0.000 1.018 109 V CB -0.683 31.105 31.823 -0.057 0.000 0.641 109 V HN 0.433 nan 8.190 nan 0.000 0.445 110 L N -0.434 120.755 121.223 -0.056 0.000 2.042 110 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 110 L C 2.416 179.246 176.870 -0.066 0.000 1.076 110 L CA 1.625 56.439 54.840 -0.044 0.000 0.749 110 L CB -0.159 41.870 42.059 -0.050 0.000 0.893 110 L HN 0.215 nan 8.230 nan 0.000 0.432 111 V N 0.092 119.920 119.914 -0.144 0.000 2.307 111 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 111 V C 2.237 178.319 176.094 -0.020 0.000 1.045 111 V CA 1.843 63.971 62.300 -0.287 0.000 1.024 111 V CB -0.682 30.955 31.823 -0.310 0.000 0.651 111 V HN 0.507 nan 8.190 nan 0.000 0.449 112 N N 0.352 119.041 118.700 -0.017 0.000 2.120 112 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 112 N C 0.927 176.471 175.510 0.058 0.000 1.024 112 N CA 1.090 54.165 53.050 0.042 0.000 0.852 112 N CB -0.133 38.359 38.487 0.008 0.000 1.003 112 N HN 0.331 nan 8.380 nan 0.000 0.424 113 R N 0.988 121.506 120.500 0.030 0.000 2.396 113 R HA 0.385 4.724 4.340 -0.001 0.000 0.292 113 R C -2.523 173.788 176.300 0.018 0.000 1.240 113 R CA -1.810 54.298 56.100 0.013 0.000 1.270 113 R CB 0.950 31.247 30.300 -0.005 0.000 1.108 113 R HN 0.066 nan 8.270 nan 0.000 0.573 114 P HA -0.056 nan 4.420 nan 0.000 0.265 114 P C -0.102 177.180 177.300 -0.029 0.000 1.187 114 P CA 0.040 63.142 63.100 0.004 0.000 0.766 114 P CB 0.526 32.118 31.700 -0.180 0.000 0.820 115 N N 2.518 121.212 118.700 -0.009 0.000 2.469 115 N HA 0.083 4.822 4.740 -0.001 0.000 0.239 115 N C 0.655 176.139 175.510 -0.043 0.000 1.053 115 N CA -0.286 52.750 53.050 -0.024 0.000 0.937 115 N CB -0.106 38.375 38.487 -0.009 0.000 1.163 115 N HN 0.184 nan 8.380 nan 0.000 0.509 116 I N 1.837 122.371 120.570 -0.060 0.000 2.716 116 I HA 0.103 4.272 4.170 -0.001 0.000 0.259 116 I C 1.836 177.925 176.117 -0.048 0.000 1.172 116 I CA 0.630 61.887 61.300 -0.070 0.000 1.478 116 I CB -0.049 37.898 38.000 -0.087 0.000 1.104 116 I HN 0.241 nan 8.210 nan 0.000 0.439 117 R N 1.320 121.798 120.500 -0.037 0.000 2.062 117 R HA -0.007 4.333 4.340 -0.001 0.000 0.231 117 R C 0.368 176.654 176.300 -0.023 0.000 1.136 117 R CA 1.401 57.484 56.100 -0.027 0.000 0.948 117 R CB -0.314 29.973 30.300 -0.022 0.000 0.845 117 R HN 0.383 nan 8.270 nan 0.000 0.430 118 E N 0.498 120.685 120.200 -0.021 0.000 3.167 118 E HA 0.200 4.550 4.350 -0.001 0.000 0.212 118 E C -2.425 174.164 176.600 -0.018 0.000 1.143 118 E CA -1.530 54.859 56.400 -0.018 0.000 1.002 118 E CB 1.300 30.993 29.700 -0.012 0.000 1.315 118 E HN 0.171 nan 8.360 nan 0.000 0.422 119 P HA 0.168 nan 4.420 nan 0.000 0.281 119 P C 0.213 177.500 177.300 -0.023 0.000 1.264 119 P CA -0.571 62.514 63.100 -0.025 0.000 0.824 119 P CB 1.586 33.262 31.700 -0.040 0.000 1.092 120 L N 0.206 121.416 121.223 -0.021 0.000 2.102 120 L HA 0.077 4.416 4.340 -0.001 0.000 0.202 120 L C 1.414 178.261 176.870 -0.039 0.000 1.076 120 L CA 1.619 56.443 54.840 -0.026 0.000 0.761 120 L CB -0.569 41.476 42.059 -0.023 0.000 0.921 120 L HN 0.317 nan 8.230 nan 0.000 0.444 121 R N -0.662 119.806 120.500 -0.054 0.000 2.247 121 R HA 0.243 4.583 4.340 -0.001 0.000 0.329 121 R C 0.522 176.785 176.300 -0.062 0.000 1.014 121 R CA -0.213 55.844 56.100 -0.073 0.000 0.907 121 R CB 1.081 31.306 30.300 -0.125 0.000 1.146 121 R HN 0.059 nan 8.270 nan 0.000 0.499 122 M N 1.694 121.268 119.600 -0.045 0.000 2.123 122 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 122 M C 1.667 177.949 176.300 -0.029 0.000 1.069 122 M CA 1.636 56.915 55.300 -0.035 0.000 1.133 122 M CB -0.125 32.460 32.600 -0.026 0.000 1.356 122 M HN 0.559 nan 8.290 nan 0.000 0.415 123 D N 0.497 120.882 120.400 -0.024 0.000 2.157 123 D HA -0.243 4.397 4.640 -0.001 0.000 0.191 123 D C 1.867 178.172 176.300 0.008 0.000 1.004 123 D CA 1.682 55.678 54.000 -0.006 0.000 0.854 123 D CB -0.881 39.915 40.800 -0.006 0.000 0.936 123 D HN 0.258 nan 8.370 nan 0.000 0.446 124 L N 0.935 122.144 121.223 -0.023 0.000 2.046 124 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 124 L C 2.836 179.721 176.870 0.026 0.000 1.077 124 L CA 1.741 56.599 54.840 0.029 0.000 0.747 124 L CB -0.872 41.126 42.059 -0.101 0.000 0.896 124 L HN 0.176 nan 8.230 nan 0.000 0.432 125 A N -0.549 122.242 122.820 -0.049 0.000 1.858 125 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 125 A C 2.007 179.548 177.584 -0.072 0.000 1.190 125 A CA 1.910 53.891 52.037 -0.093 0.000 0.617 125 A CB -0.750 18.204 19.000 -0.075 0.000 0.827 125 A HN 0.436 nan 8.150 nan 0.000 0.443 126 D N -0.186 120.195 120.400 -0.031 0.000 2.116 126 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 126 D C 1.828 178.133 176.300 0.007 0.000 0.998 126 D CA 1.544 55.536 54.000 -0.014 0.000 0.836 126 D CB -0.674 40.126 40.800 -0.000 0.000 0.951 126 D HN 0.329 nan 8.370 nan 0.000 0.449 127 L N 0.654 121.910 121.223 0.055 0.000 2.079 127 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 127 L C 2.074 179.000 176.870 0.094 0.000 1.081 127 L CA 1.301 56.214 54.840 0.121 0.000 0.752 127 L CB -0.608 41.595 42.059 0.239 0.000 0.896 127 L HN 0.026 nan 8.230 nan 0.000 0.433 128 L N -1.460 119.742 121.223 -0.034 0.000 2.109 128 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 128 L C 2.240 179.015 176.870 -0.158 0.000 1.086 128 L CA 2.186 56.864 54.840 -0.270 0.000 0.760 128 L CB -1.029 40.607 42.059 -0.705 0.000 0.910 128 L HN 0.308 nan 8.230 nan 0.000 0.437 129 T N -0.870 113.619 114.554 -0.109 0.000 2.812 129 T HA -0.109 4.241 4.350 -0.001 0.000 0.264 129 T C 1.780 176.460 174.700 -0.033 0.000 1.042 129 T CA 1.258 63.316 62.100 -0.070 0.000 1.140 129 T CB -0.067 68.767 68.868 -0.057 0.000 0.870 129 T HN 0.322 nan 8.240 nan 0.000 0.445 130 Q N 0.602 120.395 119.800 -0.011 0.000 2.204 130 Q HA 0.175 4.514 4.340 -0.001 0.000 0.198 130 Q C 0.826 176.838 176.000 0.019 0.000 0.946 130 Q CA 0.739 56.545 55.803 0.006 0.000 0.859 130 Q CB 0.057 28.803 28.738 0.013 0.000 0.946 130 Q HN 0.314 nan 8.270 nan 0.000 0.474 131 N N 0.002 118.726 118.700 0.040 0.000 2.707 131 N HA 0.172 4.911 4.740 -0.001 0.000 0.249 131 N C -2.382 173.181 175.510 0.088 0.000 1.299 131 N CA -1.610 51.473 53.050 0.055 0.000 0.769 131 N CB 1.398 39.921 38.487 0.059 0.000 1.236 131 N HN -0.209 nan 8.380 nan 0.000 0.524 132 P HA -0.121 nan 4.420 nan 0.000 0.216 132 P C 1.067 178.444 177.300 0.128 0.000 1.150 132 P CA 1.064 64.205 63.100 0.068 0.000 0.837 132 P CB 0.616 32.325 31.700 0.015 0.000 0.786 133 E N -0.383 119.868 120.200 0.085 0.000 2.107 133 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 133 E C 1.777 178.421 176.600 0.073 0.000 0.982 133 E CA 0.772 57.214 56.400 0.070 0.000 0.809 133 E CB -1.237 28.487 29.700 0.040 0.000 0.756 133 E HN 0.011 nan 8.360 nan 0.000 0.459 134 L N -0.055 121.217 121.223 0.081 0.000 2.056 134 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 134 L C 2.183 179.100 176.870 0.078 0.000 1.078 134 L CA 1.758 56.636 54.840 0.063 0.000 0.749 134 L CB -0.968 41.129 42.059 0.063 0.000 0.901 134 L HN 0.286 nan 8.230 nan 0.000 0.433 135 F N 0.336 120.305 119.950 0.031 0.000 2.091 135 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 135 F C 2.746 178.565 175.800 0.032 0.000 1.103 135 F CA 2.054 60.101 58.000 0.077 0.000 1.228 135 F CB -0.281 38.762 39.000 0.071 0.000 0.984 135 F HN 0.044 nan 8.300 nan 0.000 0.477 136 R N 0.555 121.169 120.500 0.189 0.000 2.096 136 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 136 R C 2.277 178.526 176.300 -0.085 0.000 1.127 136 R CA 1.494 57.642 56.100 0.080 0.000 0.968 136 R CB -0.159 30.204 30.300 0.106 0.000 0.861 136 R HN 0.307 nan 8.270 nan 0.000 0.440 137 K N 0.000 120.351 120.400 -0.082 0.000 2.057 137 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 137 K C 1.808 178.275 176.600 -0.221 0.000 1.050 137 K CA 1.161 57.379 56.287 -0.115 0.000 0.935 137 K CB -0.208 32.247 32.500 -0.074 0.000 0.715 137 K HN 0.170 nan 8.250 nan 0.000 0.439 138 N N 1.306 119.803 118.700 -0.339 0.000 2.043 138 N HA -0.151 4.588 4.740 -0.001 0.000 0.193 138 N C 1.812 176.812 175.510 -0.849 0.000 1.037 138 N CA 1.624 54.294 53.050 -0.634 0.000 0.851 138 N CB -0.526 37.490 38.487 -0.785 0.000 1.027 138 N HN 0.183 nan 8.380 nan 0.000 0.422 139 A N 0.911 123.247 122.820 -0.807 0.000 1.940 139 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 139 A C 2.157 179.620 177.584 -0.201 0.000 1.176 139 A CA 1.657 53.417 52.037 -0.461 0.000 0.631 139 A CB -0.592 18.159 19.000 -0.414 0.000 0.814 139 A HN 0.453 nan 8.150 nan 0.000 0.446 140 E N -0.455 119.621 120.200 -0.206 0.000 2.051 140 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 140 E C 2.084 178.642 176.600 -0.070 0.000 0.991 140 E CA 1.324 57.660 56.400 -0.107 0.000 0.799 140 E CB -0.168 29.476 29.700 -0.093 0.000 0.748 140 E HN 0.759 nan 8.360 nan 0.000 0.449 141 E N -0.443 119.697 120.200 -0.100 0.000 2.051 141 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 141 E C 1.945 178.503 176.600 -0.070 0.000 0.991 141 E CA 0.951 57.294 56.400 -0.094 0.000 0.799 141 E CB -0.211 29.427 29.700 -0.104 0.000 0.748 141 E HN 0.268 nan 8.360 nan 0.000 0.449 142 F N 1.269 121.135 119.950 -0.140 0.000 2.134 142 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 142 F C 2.451 178.345 175.800 0.157 0.000 1.097 142 F CA 1.924 59.940 58.000 0.026 0.000 1.264 142 F CB -0.372 38.653 39.000 0.040 0.000 1.001 142 F HN 0.032 nan 8.300 nan 0.000 0.479 143 T N 1.094 115.836 114.554 0.313 0.000 2.652 143 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 143 T C 2.159 176.891 174.700 0.054 0.000 1.039 143 T CA 1.789 64.076 62.100 0.312 0.000 1.153 143 T CB -0.630 68.419 68.868 0.302 0.000 0.863 143 T HN 0.199 nan 8.240 nan 0.000 0.428 144 L N 0.401 121.601 121.223 -0.039 0.000 2.083 144 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 144 L C 2.850 179.599 176.870 -0.201 0.000 1.083 144 L CA 1.416 56.188 54.840 -0.112 0.000 0.752 144 L CB -0.488 41.503 42.059 -0.113 0.000 0.899 144 L HN 0.185 nan 8.230 nan 0.000 0.433 145 R N -0.351 119.954 120.500 -0.325 0.000 2.075 145 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 145 R C 1.745 177.624 176.300 -0.702 0.000 1.126 145 R CA 1.661 57.392 56.100 -0.615 0.000 0.963 145 R CB 0.031 29.769 30.300 -0.937 0.000 0.858 145 R HN 0.196 nan 8.270 nan 0.000 0.435 146 F N -0.747 119.069 119.950 -0.224 0.000 2.752 146 F HA 0.383 4.910 4.527 -0.001 0.000 0.310 146 F C 1.183 176.912 175.800 -0.119 0.000 1.097 146 F CA -0.031 57.864 58.000 -0.174 0.000 1.238 146 F CB -0.052 38.814 39.000 -0.224 0.000 1.061 146 F HN 0.000 nan 8.300 nan 0.000 0.591 147 G N 1.297 110.087 108.800 -0.016 0.000 2.491 147 G HA2 0.342 4.302 3.960 -0.001 0.000 0.238 147 G HA3 0.342 4.302 3.960 -0.001 0.000 0.238 147 G C -0.123 174.654 174.900 -0.205 0.000 1.277 147 G CA -0.319 44.617 45.100 -0.274 0.000 0.851 147 G HN -0.084 nan 8.290 nan 0.000 0.573 148 V N 2.169 121.930 119.914 -0.254 0.000 2.811 148 V HA 0.035 4.154 4.120 -0.001 0.000 0.302 148 V C 0.394 176.402 176.094 -0.142 0.000 1.063 148 V CA -0.655 61.561 62.300 -0.139 0.000 1.088 148 V CB 1.010 32.775 31.823 -0.097 0.000 0.982 148 V HN 0.661 nan 8.190 nan 0.000 0.485 149 D N 1.945 122.293 120.400 -0.087 0.000 2.449 149 D HA 0.087 4.726 4.640 -0.001 0.000 0.236 149 D C 0.315 176.582 176.300 -0.055 0.000 1.149 149 D CA 0.004 53.962 54.000 -0.070 0.000 0.878 149 D CB 0.244 41.016 40.800 -0.047 0.000 1.198 149 D HN 0.407 nan 8.370 nan 0.000 0.446 150 R N 1.935 122.409 120.500 -0.043 0.000 2.298 150 R HA 0.277 4.616 4.340 -0.001 0.000 0.310 150 R C -2.064 174.237 176.300 0.001 0.000 1.068 150 R CA -0.998 55.095 56.100 -0.011 0.000 0.957 150 R CB -0.064 30.232 30.300 -0.007 0.000 1.003 150 R HN 0.205 nan 8.270 nan 0.000 0.454 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.111 63.100 0.018 0.000 0.800 151 P CB 0.000 31.717 31.700 0.028 0.000 0.726