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 2plg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTXVSEVQP VXXXXXXAPL ENAVEIIETV ISSLHQGDAP LVGQTDSGKI DATA SEQUENCE WXFRYGSAEV FVQLSGHTEE DFLTIWSPVL PLPVADELAL YRKLLTLNWL DATA SEQUENCE TTFEAHFAIA EEQVQVVASR TLGGITAGEI SRLITIVATL ADDYDDALRA DATA SEQUENCE EFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 3 L N 3.900 125.101 121.223 -0.037 0.000 2.499 3 L HA 0.554 4.894 4.340 0.001 0.000 0.281 3 L C 0.115 176.962 176.870 -0.039 0.000 1.234 3 L CA 2.175 56.988 54.840 -0.044 0.000 0.839 3 L CB 0.588 42.620 42.059 -0.045 0.000 1.104 3 L HN 0.624 nan 8.230 nan 0.000 0.500 7 S N 1.617 117.309 115.700 -0.014 0.000 2.694 7 S HA 0.634 5.105 4.470 0.001 0.000 0.273 7 S C -1.953 172.657 174.600 0.016 0.000 1.180 7 S CA 0.036 58.237 58.200 0.002 0.000 0.864 7 S CB 1.885 65.086 63.200 0.001 0.000 1.198 7 S HN 1.194 nan 8.310 nan 0.000 0.499 8 E N 1.078 121.293 120.200 0.025 0.000 2.207 8 E HA 0.641 4.992 4.350 0.001 0.000 0.270 8 E C -1.059 175.571 176.600 0.048 0.000 0.927 8 E CA -0.815 55.606 56.400 0.034 0.000 0.799 8 E CB 1.620 31.333 29.700 0.021 0.000 1.172 8 E HN 0.361 nan 8.360 nan 0.000 0.404 9 V N 3.269 123.222 119.914 0.065 0.000 2.529 9 V HA -0.002 4.119 4.120 0.001 0.000 0.292 9 V C 0.010 176.126 176.094 0.036 0.000 1.028 9 V CA 0.018 62.369 62.300 0.084 0.000 1.074 9 V CB 0.843 32.718 31.823 0.086 0.000 0.958 9 V HN 0.666 nan 8.190 nan 0.000 0.481 10 Q N 6.059 125.887 119.800 0.047 0.000 2.360 10 Q HA 0.331 4.671 4.340 0.001 0.000 0.254 10 Q C -2.293 173.720 176.000 0.022 0.000 0.975 10 Q CA -2.419 53.401 55.803 0.029 0.000 0.912 10 Q CB 1.207 29.964 28.738 0.031 0.000 1.212 10 Q HN 0.486 nan 8.270 nan 0.000 0.452 11 P HA -0.061 nan 4.420 nan 0.000 0.257 11 P C 0.085 177.388 177.300 0.005 0.000 1.269 11 P CA 0.069 63.172 63.100 0.004 0.000 1.122 11 P CB -0.175 31.532 31.700 0.011 0.000 1.285 20 P HA -0.157 nan 4.420 nan 0.000 0.222 20 P C 1.070 178.380 177.300 0.018 0.000 1.142 20 P CA 0.916 64.017 63.100 0.001 0.000 0.788 20 P CB 0.367 32.063 31.700 -0.006 0.000 0.767 21 L N -0.536 120.703 121.223 0.026 0.000 2.354 21 L HA 0.090 4.430 4.340 0.001 0.000 0.212 21 L C 2.312 179.232 176.870 0.084 0.000 1.091 21 L CA 1.456 56.329 54.840 0.055 0.000 0.828 21 L CB -0.596 41.488 42.059 0.042 0.000 0.973 21 L HN -0.115 nan 8.230 nan 0.000 0.461 22 E N -1.124 119.101 120.200 0.040 0.000 2.216 22 E HA 0.045 4.396 4.350 0.001 0.000 0.192 22 E C 0.707 177.323 176.600 0.026 0.000 0.973 22 E CA 0.332 56.741 56.400 0.014 0.000 0.851 22 E CB 0.091 29.786 29.700 -0.009 0.000 0.804 22 E HN 0.348 nan 8.360 nan 0.000 0.477 23 N N 0.833 119.550 118.700 0.029 0.000 2.276 23 N HA 0.155 4.896 4.740 0.001 0.000 0.212 23 N C 1.030 176.561 175.510 0.034 0.000 1.127 23 N CA 0.288 53.353 53.050 0.025 0.000 0.834 23 N CB 0.740 39.229 38.487 0.004 0.000 1.014 23 N HN 0.081 nan 8.380 nan 0.000 0.491 24 A N 0.646 123.511 122.820 0.074 0.000 1.884 24 A HA -0.161 4.159 4.320 0.001 0.000 0.219 24 A C 2.295 179.905 177.584 0.043 0.000 1.197 24 A CA 1.630 53.710 52.037 0.071 0.000 0.637 24 A CB -0.772 18.317 19.000 0.148 0.000 0.827 24 A HN 0.114 nan 8.150 nan 0.000 0.450 25 V N 0.319 120.324 119.914 0.151 0.000 2.343 25 V HA -0.284 3.837 4.120 0.001 0.000 0.247 25 V C 2.413 178.528 176.094 0.036 0.000 1.051 25 V CA 2.358 64.771 62.300 0.188 0.000 1.036 25 V CB -0.977 31.069 31.823 0.372 0.000 0.654 25 V HN 0.683 nan 8.190 nan 0.000 0.451 26 E N -0.171 120.050 120.200 0.035 0.000 2.150 26 E HA -0.158 4.192 4.350 0.001 0.000 0.193 26 E C 2.175 178.732 176.600 -0.071 0.000 0.985 26 E CA 1.274 57.671 56.400 -0.006 0.000 0.814 26 E CB -0.179 29.525 29.700 0.007 0.000 0.752 26 E HN 0.563 nan 8.360 nan 0.000 0.466 27 I N 1.101 121.621 120.570 -0.083 0.000 2.202 27 I HA -0.252 3.918 4.170 0.001 0.000 0.242 27 I C 2.395 178.396 176.117 -0.194 0.000 1.091 27 I CA 1.037 62.271 61.300 -0.111 0.000 1.368 27 I CB -0.178 37.773 38.000 -0.081 0.000 1.058 27 I HN 0.075 nan 8.210 nan 0.000 0.410 28 I N 0.598 120.992 120.570 -0.293 0.000 2.208 28 I HA -0.284 3.886 4.170 0.001 0.000 0.245 28 I C 2.391 178.194 176.117 -0.522 0.000 1.097 28 I CA 1.546 62.559 61.300 -0.478 0.000 1.363 28 I CB -0.486 37.009 38.000 -0.841 0.000 1.051 28 I HN 0.266 nan 8.210 nan 0.000 0.413 29 E N 0.232 120.152 120.200 -0.466 0.000 2.150 29 E HA -0.155 4.195 4.350 0.001 0.000 0.193 29 E C 2.135 178.613 176.600 -0.203 0.000 0.985 29 E CA 1.623 57.834 56.400 -0.315 0.000 0.814 29 E CB -0.165 29.465 29.700 -0.117 0.000 0.752 29 E HN 0.497 nan 8.360 nan 0.000 0.466 30 T N 0.930 115.383 114.554 -0.168 0.000 2.812 30 T HA -0.089 4.261 4.350 0.001 0.000 0.264 30 T C 2.171 176.783 174.700 -0.146 0.000 1.042 30 T CA 0.772 62.800 62.100 -0.120 0.000 1.140 30 T CB -0.134 68.679 68.868 -0.091 0.000 0.870 30 T HN -0.034 nan 8.240 nan 0.000 0.445 31 V N 1.644 121.444 119.914 -0.189 0.000 2.261 31 V HA -0.139 3.981 4.120 0.001 0.000 0.246 31 V C 2.421 178.346 176.094 -0.282 0.000 1.047 31 V CA 1.532 63.709 62.300 -0.206 0.000 1.015 31 V CB -0.587 31.110 31.823 -0.210 0.000 0.642 31 V HN 0.479 nan 8.190 nan 0.000 0.446 32 I N -0.015 120.321 120.570 -0.389 0.000 2.264 32 I HA -0.243 3.928 4.170 0.001 0.000 0.248 32 I C 2.527 178.438 176.117 -0.342 0.000 1.111 32 I CA 1.612 62.547 61.300 -0.609 0.000 1.382 32 I CB -0.420 37.228 38.000 -0.586 0.000 1.060 32 I HN 0.285 nan 8.210 nan 0.000 0.418 33 S N 0.219 115.824 115.700 -0.158 0.000 2.368 33 S HA -0.141 4.330 4.470 0.001 0.000 0.225 33 S C 2.167 176.860 174.600 0.154 0.000 1.030 33 S CA 1.610 59.846 58.200 0.060 0.000 0.999 33 S CB -0.123 63.074 63.200 -0.006 0.000 0.844 33 S HN 0.396 nan 8.310 nan 0.000 0.459 34 S N 1.135 116.823 115.700 -0.019 0.000 2.406 34 S HA 0.112 4.582 4.470 0.001 0.000 0.228 34 S C 1.672 176.230 174.600 -0.071 0.000 1.020 34 S CA 0.431 58.603 58.200 -0.047 0.000 0.965 34 S CB -0.186 62.976 63.200 -0.063 0.000 0.798 34 S HN 0.220 nan 8.310 nan 0.000 0.488 35 L N 1.815 122.976 121.223 -0.105 0.000 2.127 35 L HA 0.129 4.469 4.340 0.001 0.000 0.203 35 L C 1.001 177.910 176.870 0.065 0.000 1.080 35 L CA 1.051 55.850 54.840 -0.068 0.000 0.768 35 L CB -0.983 40.931 42.059 -0.242 0.000 0.924 35 L HN 0.475 nan 8.230 nan 0.000 0.444 36 H N -0.464 118.539 119.070 -0.110 0.000 2.929 36 H HA 0.290 4.846 4.556 0.000 0.000 0.358 36 H C -0.532 174.865 175.328 0.114 0.000 1.111 36 H CA -0.024 56.085 56.048 0.101 0.000 1.409 36 H CB 0.166 29.947 29.762 0.033 0.000 1.373 36 H HN 0.334 nan 8.280 nan 0.000 0.610 37 Q N 1.969 121.823 119.800 0.089 0.000 2.375 37 Q HA 0.449 4.789 4.340 0.001 0.000 0.271 37 Q C 0.238 176.295 176.000 0.096 0.000 1.074 37 Q CA -0.499 55.276 55.803 -0.046 0.000 0.808 37 Q CB 2.511 31.200 28.738 -0.081 0.000 1.327 37 Q HN 1.177 nan 8.270 nan 0.000 0.441 38 G N 2.428 111.263 108.800 0.058 0.000 2.496 38 G HA2 -0.224 3.736 3.960 0.001 0.000 0.243 38 G HA3 -0.224 3.736 3.960 0.001 0.000 0.243 38 G C -0.806 174.198 174.900 0.173 0.000 1.176 38 G CA -0.398 44.761 45.100 0.099 0.000 0.940 38 G HN 0.630 nan 8.290 nan 0.000 0.573 39 D N 1.693 122.176 120.400 0.138 0.000 2.390 39 D HA 0.506 5.146 4.640 0.001 0.000 0.236 39 D C 1.111 177.484 176.300 0.123 0.000 1.189 39 D CA 0.899 54.967 54.000 0.114 0.000 0.887 39 D CB 0.528 41.375 40.800 0.078 0.000 1.198 39 D HN 1.069 nan 8.370 nan 0.000 0.444 40 A N 2.195 125.045 122.820 0.050 0.000 2.483 40 A HA 0.336 4.656 4.320 0.001 0.000 0.238 40 A C -2.069 175.462 177.584 -0.087 0.000 1.070 40 A CA -0.790 51.203 52.037 -0.073 0.000 0.770 40 A CB -0.364 18.617 19.000 -0.031 0.000 1.008 40 A HN 0.333 nan 8.150 nan 0.000 0.497 41 P HA 0.340 nan 4.420 nan 0.000 0.271 41 P C -0.739 176.600 177.300 0.064 0.000 1.218 41 P CA 0.059 63.144 63.100 -0.025 0.000 0.780 41 P CB 0.482 32.122 31.700 -0.101 0.000 0.901 42 L N 1.734 123.039 121.223 0.138 0.000 2.334 42 L HA 0.756 5.096 4.340 0.001 0.000 0.270 42 L C 0.011 176.965 176.870 0.139 0.000 1.018 42 L CA -0.999 53.908 54.840 0.112 0.000 0.811 42 L CB 1.717 43.828 42.059 0.087 0.000 1.271 42 L HN 0.135 nan 8.230 nan 0.000 0.443 43 V N 0.131 120.062 119.914 0.029 0.000 3.007 43 V HA 0.992 5.112 4.120 0.001 0.000 0.311 43 V C -0.513 175.473 176.094 -0.181 0.000 1.120 43 V CA 0.084 62.290 62.300 -0.157 0.000 0.980 43 V CB 2.082 33.825 31.823 -0.133 0.000 1.033 43 V HN 0.890 nan 8.190 nan 0.000 0.429 44 G N 3.259 111.882 108.800 -0.295 0.000 2.608 44 G HA2 0.534 4.494 3.960 0.001 0.000 0.291 44 G HA3 0.534 4.494 3.960 0.001 0.000 0.291 44 G C -2.035 172.732 174.900 -0.221 0.000 1.425 44 G CA -0.558 44.425 45.100 -0.194 0.000 0.787 44 G HN 0.628 nan 8.290 nan 0.000 0.484 45 Q N -0.082 119.634 119.800 -0.139 0.000 2.274 45 Q HA 0.741 5.081 4.340 0.001 0.000 0.260 45 Q C -0.642 175.307 176.000 -0.084 0.000 0.974 45 Q CA -0.253 55.481 55.803 -0.114 0.000 0.876 45 Q CB 1.989 30.681 28.738 -0.077 0.000 1.297 45 Q HN 0.491 nan 8.270 nan 0.000 0.446 46 T N 0.391 114.903 114.554 -0.071 0.000 2.906 46 T HA 0.147 4.497 4.350 0.001 0.000 0.295 46 T C 0.303 174.982 174.700 -0.035 0.000 1.075 46 T CA -0.543 61.529 62.100 -0.046 0.000 1.005 46 T CB 0.932 69.781 68.868 -0.032 0.000 1.136 46 T HN 0.616 nan 8.240 nan 0.000 0.498 47 D N 0.148 120.531 120.400 -0.028 0.000 2.348 47 D HA -0.055 4.586 4.640 0.001 0.000 0.216 47 D C 1.479 177.767 176.300 -0.019 0.000 0.970 47 D CA 0.808 54.794 54.000 -0.022 0.000 0.889 47 D CB 0.048 40.835 40.800 -0.022 0.000 0.912 47 D HN 0.331 nan 8.370 nan 0.000 0.524 48 S N -1.748 113.940 115.700 -0.020 0.000 2.557 48 S HA 0.566 5.037 4.470 0.001 0.000 0.223 48 S C 0.862 175.463 174.600 0.002 0.000 0.969 48 S CA -0.214 57.977 58.200 -0.014 0.000 0.927 48 S CB 0.306 63.487 63.200 -0.032 0.000 0.806 48 S HN 0.614 nan 8.310 nan 0.000 0.489 49 G N 0.907 109.703 108.800 -0.007 0.000 2.361 49 G HA2 0.145 4.105 3.960 0.001 0.000 0.331 49 G HA3 0.145 4.105 3.960 0.001 0.000 0.331 49 G C -1.586 173.280 174.900 -0.056 0.000 1.324 49 G CA -1.130 43.964 45.100 -0.011 0.000 0.984 49 G HN 0.326 nan 8.290 nan 0.000 0.586 50 K N -0.282 120.055 120.400 -0.106 0.000 2.298 50 K HA 0.646 4.967 4.320 0.001 0.000 0.280 50 K C -0.332 176.028 176.600 -0.401 0.000 1.032 50 K CA -0.449 55.662 56.287 -0.293 0.000 0.958 50 K CB 0.756 33.042 32.500 -0.356 0.000 0.978 50 K HN 0.533 nan 8.250 nan 0.000 0.472 51 I N 3.642 123.911 120.570 -0.501 0.000 2.785 51 I HA 0.482 4.653 4.170 0.001 0.000 0.302 51 I C -1.054 174.790 176.117 -0.454 0.000 1.069 51 I CA -0.783 60.336 61.300 -0.301 0.000 1.045 51 I CB 1.179 39.142 38.000 -0.061 0.000 1.236 51 I HN 0.716 nan 8.210 nan 0.000 0.429 55 R N 1.425 122.082 120.500 0.261 0.000 2.532 55 R HA 0.629 4.969 4.340 0.001 0.000 0.295 55 R C -2.324 174.176 176.300 0.332 0.000 0.968 55 R CA -0.791 55.382 56.100 0.121 0.000 0.916 55 R CB 1.533 31.890 30.300 0.094 0.000 1.124 55 R HN 0.839 nan 8.270 nan 0.000 0.463 56 Y N 4.589 124.916 120.300 0.046 0.000 2.322 56 Y HA 0.360 4.911 4.550 0.001 0.000 0.324 56 Y C 0.372 176.286 175.900 0.023 0.000 1.027 56 Y CA 0.605 58.767 58.100 0.103 0.000 1.179 56 Y CB 1.431 39.983 38.460 0.154 0.000 1.136 56 Y HN 1.004 nan 8.280 nan 0.000 0.449 57 G N 2.937 111.522 108.800 -0.357 0.000 2.622 57 G HA2 -0.383 3.577 3.960 0.001 0.000 0.307 57 G HA3 -0.383 3.577 3.960 0.001 0.000 0.307 57 G C 0.961 175.807 174.900 -0.091 0.000 1.226 57 G CA 0.726 45.680 45.100 -0.244 0.000 0.997 57 G HN 1.405 nan 8.290 nan 0.000 0.551 58 S N 0.440 116.112 115.700 -0.047 0.000 2.575 58 S HA 0.666 5.137 4.470 0.001 0.000 0.215 58 S C 0.794 175.384 174.600 -0.016 0.000 0.966 58 S CA 1.156 59.344 58.200 -0.021 0.000 0.911 58 S CB 0.258 63.455 63.200 -0.006 0.000 0.780 58 S HN 2.059 nan 8.310 nan 0.000 0.514 59 A N 0.984 123.793 122.820 -0.018 0.000 2.320 59 A HA 0.761 5.082 4.320 0.001 0.000 0.334 59 A C -0.518 176.961 177.584 -0.175 0.000 1.147 59 A CA -0.609 51.389 52.037 -0.065 0.000 0.820 59 A CB 1.118 20.099 19.000 -0.032 0.000 1.218 59 A HN 0.267 nan 8.150 nan 0.000 0.482 60 E N 0.955 120.972 120.200 -0.304 0.000 2.133 60 E HA 0.522 4.873 4.350 0.001 0.000 0.274 60 E C -1.210 174.812 176.600 -0.964 0.000 0.930 60 E CA -0.165 55.912 56.400 -0.538 0.000 0.770 60 E CB 1.269 30.709 29.700 -0.433 0.000 1.104 60 E HN 0.356 nan 8.360 nan 0.000 0.403 61 V N 5.303 124.523 119.914 -1.156 0.000 2.483 61 V HA 0.509 4.629 4.120 0.001 0.000 0.295 61 V C -0.556 174.765 176.094 -1.289 0.000 1.035 61 V CA -0.627 60.926 62.300 -1.245 0.000 0.896 61 V CB 0.732 31.797 31.823 -1.264 0.000 0.986 61 V HN 0.533 nan 8.190 nan 0.000 0.447 62 F N 2.694 122.183 119.950 -0.769 0.000 2.538 62 F HA 0.813 5.340 4.527 0.000 0.000 0.325 62 F C 0.010 175.452 175.800 -0.597 0.000 1.066 62 F CA -1.064 56.431 58.000 -0.841 0.000 0.946 62 F CB 1.965 40.009 39.000 -1.593 0.000 1.199 62 F HN 0.150 nan 8.300 nan 0.000 0.473 63 V N 1.544 121.481 119.914 0.039 0.000 2.841 63 V HA 0.561 4.682 4.120 0.001 0.000 0.310 63 V C -1.048 175.359 176.094 0.522 0.000 1.090 63 V CA -0.833 61.656 62.300 0.314 0.000 0.930 63 V CB 2.031 34.074 31.823 0.367 0.000 1.014 63 V HN 0.771 nan 8.190 nan 0.000 0.425 64 Q N 2.455 122.599 119.800 0.574 0.000 2.315 64 Q HA 0.662 5.002 4.340 0.001 0.000 0.273 64 Q C -2.276 173.964 176.000 0.401 0.000 1.053 64 Q CA -0.770 55.324 55.803 0.486 0.000 0.817 64 Q CB 2.546 31.567 28.738 0.473 0.000 1.326 64 Q HN 0.620 nan 8.270 nan 0.000 0.423 65 L N 3.254 124.684 121.223 0.345 0.000 2.316 65 L HA 0.371 4.711 4.340 0.001 0.000 0.280 65 L C 0.545 177.471 176.870 0.092 0.000 1.006 65 L CA 0.243 55.222 54.840 0.231 0.000 0.836 65 L CB 1.587 43.826 42.059 0.300 0.000 1.221 65 L HN 0.795 nan 8.230 nan 0.000 0.418 66 S N 2.154 117.909 115.700 0.090 0.000 2.527 66 S HA 0.530 5.000 4.470 0.001 0.000 0.222 66 S C 0.702 175.297 174.600 -0.008 0.000 0.985 66 S CA 0.369 58.605 58.200 0.059 0.000 0.921 66 S CB -0.103 63.174 63.200 0.129 0.000 0.772 66 S HN 0.939 nan 8.310 nan 0.000 0.529 67 G N -0.451 108.288 108.800 -0.101 0.000 2.341 67 G HA2 0.465 4.425 3.960 0.001 0.000 0.299 67 G HA3 0.465 4.425 3.960 0.001 0.000 0.299 67 G C -1.008 173.673 174.900 -0.364 0.000 1.274 67 G CA -0.727 44.268 45.100 -0.176 0.000 0.853 67 G HN 0.264 nan 8.290 nan 0.000 0.493 68 H N -0.604 118.494 119.070 0.046 0.000 2.784 68 H HA 0.353 4.909 4.556 0.000 0.000 0.273 68 H C 1.188 176.523 175.328 0.012 0.000 1.112 68 H CA 0.545 56.614 56.048 0.035 0.000 1.162 68 H CB 0.907 30.692 29.762 0.038 0.000 1.586 68 H HN 0.608 nan 8.280 nan 0.000 0.548 69 T N -2.171 112.427 114.554 0.072 0.000 2.902 69 T HA 0.133 4.483 4.350 0.001 0.000 0.280 69 T C 1.243 175.932 174.700 -0.019 0.000 0.992 69 T CA -0.672 61.447 62.100 0.032 0.000 1.015 69 T CB 1.760 70.642 68.868 0.023 0.000 1.044 69 T HN 0.010 nan 8.240 nan 0.000 0.520 70 E N 0.360 120.544 120.200 -0.028 0.000 2.219 70 E HA -0.122 4.228 4.350 0.001 0.000 0.198 70 E C 1.597 178.122 176.600 -0.125 0.000 0.998 70 E CA 1.371 57.733 56.400 -0.062 0.000 0.818 70 E CB -0.199 29.475 29.700 -0.044 0.000 0.741 70 E HN 0.764 nan 8.360 nan 0.000 0.477 71 E N 0.480 120.609 120.200 -0.118 0.000 2.489 71 E HA 0.045 4.395 4.350 0.001 0.000 0.193 71 E C -0.138 176.279 176.600 -0.305 0.000 1.057 71 E CA 0.131 56.422 56.400 -0.182 0.000 0.866 71 E CB 0.205 29.860 29.700 -0.074 0.000 0.916 71 E HN 0.209 nan 8.360 nan 0.000 0.500 72 D N -0.417 119.848 120.400 -0.225 0.000 2.377 72 D HA 0.162 4.802 4.640 0.001 0.000 0.245 72 D C -0.229 175.847 176.300 -0.373 0.000 1.196 72 D CA 0.138 54.040 54.000 -0.164 0.000 0.962 72 D CB 0.642 41.415 40.800 -0.046 0.000 1.127 72 D HN -0.091 nan 8.370 nan 0.000 0.471 73 F N 0.064 120.020 119.950 0.011 0.000 2.507 73 F HA 0.380 4.908 4.527 0.001 0.000 0.327 73 F C 0.048 175.880 175.800 0.054 0.000 1.068 73 F CA -1.080 56.937 58.000 0.027 0.000 0.965 73 F CB 1.340 40.352 39.000 0.020 0.000 1.192 73 F HN 0.007 nan 8.300 nan 0.000 0.476 74 L N 1.947 123.333 121.223 0.272 0.000 2.343 74 L HA 0.628 4.968 4.340 0.001 0.000 0.278 74 L C -0.837 176.192 176.870 0.265 0.000 0.996 74 L CA 0.041 55.015 54.840 0.225 0.000 0.831 74 L CB 1.334 43.476 42.059 0.138 0.000 1.232 74 L HN 0.555 nan 8.230 nan 0.000 0.413 75 T N 6.567 121.304 114.554 0.304 0.000 2.812 75 T HA 0.641 4.991 4.350 0.001 0.000 0.282 75 T C -0.352 174.650 174.700 0.503 0.000 0.990 75 T CA -0.122 62.172 62.100 0.323 0.000 0.960 75 T CB 0.940 69.924 68.868 0.192 0.000 0.948 75 T HN 0.422 nan 8.240 nan 0.000 0.438 76 I N 3.986 124.805 120.570 0.415 0.000 2.418 76 I HA 0.698 4.868 4.170 0.001 0.000 0.287 76 I C -0.699 175.667 176.117 0.415 0.000 1.008 76 I CA -0.822 60.690 61.300 0.353 0.000 1.104 76 I CB 1.293 39.397 38.000 0.173 0.000 1.264 76 I HN 0.804 nan 8.210 nan 0.000 0.438 77 W N 4.673 126.004 121.300 0.051 0.000 3.025 77 W HA 0.810 5.470 4.660 0.000 0.000 0.343 77 W C -1.581 174.931 176.519 -0.012 0.000 1.246 77 W CA -1.013 56.340 57.345 0.014 0.000 1.178 77 W CB 1.287 30.776 29.460 0.048 0.000 1.463 77 W HN 0.395 nan 8.180 nan 0.000 0.578 78 S N 2.185 117.933 115.700 0.080 0.000 2.543 78 S HA 0.542 5.013 4.470 0.001 0.000 0.273 78 S C -3.020 171.633 174.600 0.088 0.000 1.152 78 S CA -1.178 56.950 58.200 -0.119 0.000 0.910 78 S CB 1.728 64.786 63.200 -0.236 0.000 1.105 78 S HN 0.370 nan 8.310 nan 0.000 0.465 79 P HA 0.251 nan 4.420 nan 0.000 0.282 79 P C 0.628 177.990 177.300 0.103 0.000 1.262 79 P CA -0.384 62.809 63.100 0.155 0.000 0.773 79 P CB 1.181 32.996 31.700 0.191 0.000 0.879 80 V N 1.217 121.211 119.914 0.133 0.000 3.604 80 V HA 0.422 4.542 4.120 0.001 0.000 0.277 80 V C 0.160 176.326 176.094 0.121 0.000 1.399 80 V CA 0.051 62.435 62.300 0.141 0.000 1.034 80 V CB 0.071 32.026 31.823 0.221 0.000 0.824 80 V HN 0.334 nan 8.190 nan 0.000 0.439 81 L N 2.298 123.583 121.223 0.102 0.000 2.795 81 L HA 0.614 4.954 4.340 0.001 0.000 0.260 81 L C -3.095 173.819 176.870 0.074 0.000 0.935 81 L CA -1.218 53.671 54.840 0.081 0.000 0.985 81 L CB 2.422 44.515 42.059 0.058 0.000 1.433 81 L HN -0.069 nan 8.230 nan 0.000 0.447 82 P HA 0.305 nan 4.420 nan 0.000 0.275 82 P C -1.069 176.267 177.300 0.060 0.000 1.227 82 P CA -0.154 62.986 63.100 0.067 0.000 0.781 82 P CB 1.167 32.904 31.700 0.062 0.000 0.906 83 L N 3.810 125.070 121.223 0.062 0.000 2.322 83 L HA 0.537 4.877 4.340 0.001 0.000 0.269 83 L C -1.945 174.955 176.870 0.050 0.000 1.012 83 L CA -2.469 52.408 54.840 0.061 0.000 0.815 83 L CB 1.111 43.223 42.059 0.089 0.000 1.295 83 L HN 0.211 nan 8.230 nan 0.000 0.438 84 P HA 0.227 nan 4.420 nan 0.000 0.271 84 P C -1.160 176.155 177.300 0.025 0.000 1.244 84 P CA -0.256 62.862 63.100 0.030 0.000 0.793 84 P CB 0.929 32.641 31.700 0.020 0.000 0.984 85 V N -0.485 119.432 119.914 0.004 0.000 3.147 85 V HA 0.522 4.642 4.120 0.001 0.000 0.306 85 V C 0.762 176.861 176.094 0.009 0.000 1.209 85 V CA -0.091 62.222 62.300 0.021 0.000 1.023 85 V CB 1.659 33.490 31.823 0.014 0.000 1.059 85 V HN 0.599 nan 8.190 nan 0.000 0.435 86 A N 2.242 125.088 122.820 0.043 0.000 1.845 86 A HA -0.065 4.255 4.320 0.001 0.000 0.215 86 A C 1.149 178.741 177.584 0.013 0.000 1.195 86 A CA 1.981 54.034 52.037 0.026 0.000 0.616 86 A CB -0.322 18.697 19.000 0.031 0.000 0.832 86 A HN 0.815 nan 8.150 nan 0.000 0.443 87 D N -0.277 120.164 120.400 0.068 0.000 2.639 87 D HA 0.259 4.899 4.640 0.001 0.000 0.233 87 D C 0.799 177.072 176.300 -0.046 0.000 1.161 87 D CA -0.115 53.915 54.000 0.050 0.000 1.003 87 D CB 0.075 40.951 40.800 0.126 0.000 1.034 87 D HN 0.476 nan 8.370 nan 0.000 0.514 88 E N 0.619 120.687 120.200 -0.219 0.000 2.153 88 E HA -0.182 4.168 4.350 0.001 0.000 0.194 88 E C 1.696 177.907 176.600 -0.648 0.000 0.988 88 E CA 0.457 56.501 56.400 -0.593 0.000 0.811 88 E CB 0.322 29.617 29.700 -0.675 0.000 0.746 88 E HN 0.317 nan 8.360 nan 0.000 0.466 89 L N 0.863 121.911 121.223 -0.292 0.000 2.056 89 L HA -0.084 4.257 4.340 0.001 0.000 0.207 89 L C 2.162 178.992 176.870 -0.068 0.000 1.078 89 L CA 2.025 56.777 54.840 -0.147 0.000 0.749 89 L CB -0.712 41.311 42.059 -0.060 0.000 0.901 89 L HN -0.003 nan 8.230 nan 0.000 0.433 90 A N -0.801 122.013 122.820 -0.011 0.000 1.930 90 A HA -0.143 4.178 4.320 0.001 0.000 0.217 90 A C 2.204 179.840 177.584 0.087 0.000 1.175 90 A CA 1.701 53.800 52.037 0.104 0.000 0.627 90 A CB -0.870 18.259 19.000 0.214 0.000 0.815 90 A HN 0.500 nan 8.150 nan 0.000 0.443 91 L N -1.348 119.790 121.223 -0.141 0.000 1.988 91 L HA -0.106 4.234 4.340 0.001 0.000 0.207 91 L C 2.276 179.053 176.870 -0.155 0.000 1.071 91 L CA 1.951 56.458 54.840 -0.556 0.000 0.744 91 L CB -0.964 40.581 42.059 -0.855 0.000 0.893 91 L HN 0.425 nan 8.230 nan 0.000 0.433 92 Y N 0.516 120.693 120.300 -0.205 0.000 2.193 92 Y HA -0.245 4.306 4.550 0.001 0.000 0.285 92 Y C 2.940 178.785 175.900 -0.093 0.000 1.166 92 Y CA 1.603 59.621 58.100 -0.136 0.000 1.181 92 Y CB -1.097 37.314 38.460 -0.081 0.000 0.976 92 Y HN 0.368 nan 8.280 nan 0.000 0.520 93 R N 0.887 121.447 120.500 0.099 0.000 2.075 93 R HA -0.138 4.203 4.340 0.001 0.000 0.232 93 R C 2.358 178.680 176.300 0.036 0.000 1.126 93 R CA 1.674 57.810 56.100 0.060 0.000 0.963 93 R CB -0.217 30.114 30.300 0.051 0.000 0.858 93 R HN 0.199 nan 8.270 nan 0.000 0.435 94 K N 0.415 120.827 120.400 0.020 0.000 2.057 94 K HA -0.108 4.212 4.320 0.001 0.000 0.207 94 K C 2.058 178.618 176.600 -0.066 0.000 1.049 94 K CA 1.462 57.754 56.287 0.009 0.000 0.931 94 K CB -0.068 32.458 32.500 0.044 0.000 0.714 94 K HN 0.234 nan 8.250 nan 0.000 0.440 95 L N 0.826 121.951 121.223 -0.163 0.000 2.017 95 L HA -0.178 4.162 4.340 0.001 0.000 0.208 95 L C 2.306 179.183 176.870 0.011 0.000 1.073 95 L CA 1.042 55.720 54.840 -0.271 0.000 0.745 95 L CB -0.348 41.502 42.059 -0.348 0.000 0.894 95 L HN 0.216 nan 8.230 nan 0.000 0.432 96 L N -0.874 120.369 121.223 0.033 0.000 2.465 96 L HA -0.113 4.227 4.340 0.001 0.000 0.224 96 L C 2.215 179.147 176.870 0.103 0.000 1.145 96 L CA 0.717 55.604 54.840 0.078 0.000 0.834 96 L CB -0.512 41.574 42.059 0.046 0.000 0.944 96 L HN 0.282 nan 8.230 nan 0.000 0.451 97 T N -0.723 113.885 114.554 0.090 0.000 3.010 97 T HA 0.054 4.405 4.350 0.001 0.000 0.252 97 T C 1.862 176.661 174.700 0.166 0.000 1.047 97 T CA 0.486 62.654 62.100 0.113 0.000 1.140 97 T CB 0.117 69.031 68.868 0.077 0.000 0.885 97 T HN 0.167 nan 8.240 nan 0.000 0.464 98 L N 1.322 122.630 121.223 0.141 0.000 2.291 98 L HA 0.054 4.394 4.340 0.001 0.000 0.214 98 L C 2.136 179.097 176.870 0.152 0.000 1.120 98 L CA 0.527 55.456 54.840 0.149 0.000 0.799 98 L CB -0.446 41.708 42.059 0.159 0.000 0.925 98 L HN 0.134 nan 8.230 nan 0.000 0.446 99 N N -0.544 118.280 118.700 0.208 0.000 2.585 99 N HA -0.182 4.559 4.740 0.001 0.000 0.188 99 N C 0.177 175.781 175.510 0.156 0.000 1.102 99 N CA 0.525 53.679 53.050 0.173 0.000 0.920 99 N CB -0.029 38.578 38.487 0.200 0.000 0.963 99 N HN 0.370 nan 8.380 nan 0.000 0.447 100 W N 1.738 123.031 121.300 -0.010 0.000 2.318 100 W HA 0.204 4.865 4.660 0.000 0.000 0.362 100 W C 0.123 176.606 176.519 -0.061 0.000 0.978 100 W CA -0.338 56.990 57.345 -0.028 0.000 1.509 100 W CB -0.170 29.282 29.460 -0.013 0.000 1.437 100 W HN 0.027 nan 8.180 nan 0.000 0.361 101 L N 2.505 123.383 121.223 -0.574 0.000 4.081 101 L HA -0.460 3.880 4.340 0.001 0.000 0.374 101 L C 1.834 178.393 176.870 -0.519 0.000 0.713 101 L CA 2.198 56.693 54.840 -0.574 0.000 2.809 101 L CB -1.740 39.910 42.059 -0.682 0.000 0.820 101 L HN 0.283 nan 8.230 nan 0.000 0.697 102 T N -0.676 113.642 114.554 -0.393 0.000 2.803 102 T HA -0.182 4.169 4.350 0.001 0.000 0.269 102 T C 1.543 175.814 174.700 -0.713 0.000 1.052 102 T CA 2.194 64.015 62.100 -0.465 0.000 1.136 102 T CB -0.380 68.400 68.868 -0.147 0.000 0.864 102 T HN 0.771 nan 8.240 nan 0.000 0.467 103 T N -0.831 113.444 114.554 -0.465 0.000 3.129 103 T HA 0.299 4.649 4.350 0.001 0.000 0.251 103 T C 0.815 175.410 174.700 -0.175 0.000 1.117 103 T CA -0.336 61.569 62.100 -0.326 0.000 1.034 103 T CB -0.691 68.032 68.868 -0.242 0.000 0.968 103 T HN 0.402 nan 8.240 nan 0.000 0.526 104 F N 1.348 121.260 119.950 -0.064 0.000 2.184 104 F HA -0.322 4.205 4.527 -0.000 0.000 0.318 104 F C 1.588 177.358 175.800 -0.050 0.000 0.994 104 F CA 1.239 59.202 58.000 -0.063 0.000 0.913 104 F CB -1.278 37.695 39.000 -0.045 0.000 4.133 104 F HN 0.085 nan 8.300 nan 0.000 0.138 105 E N 0.947 121.276 120.200 0.216 0.000 2.338 105 E HA 0.240 4.590 4.350 0.001 0.000 0.197 105 E C 0.793 177.465 176.600 0.120 0.000 1.007 105 E CA 0.822 57.290 56.400 0.114 0.000 0.849 105 E CB -0.165 29.582 29.700 0.080 0.000 0.774 105 E HN 0.575 nan 8.360 nan 0.000 0.506 106 A N 0.875 123.759 122.820 0.107 0.000 2.257 106 A HA 0.560 4.880 4.320 0.001 0.000 0.290 106 A C 0.002 177.624 177.584 0.063 0.000 1.201 106 A CA -0.284 51.780 52.037 0.046 0.000 0.863 106 A CB 0.407 19.376 19.000 -0.050 0.000 1.256 106 A HN 0.382 nan 8.150 nan 0.000 0.506 107 H N -3.265 115.680 119.070 -0.208 0.000 2.921 107 H HA 0.366 4.922 4.556 0.001 0.000 0.287 107 H C -2.061 173.065 175.328 -0.338 0.000 1.434 107 H CA -0.856 55.038 56.048 -0.256 0.000 1.178 107 H CB -0.032 29.676 29.762 -0.089 0.000 1.836 107 H HN 0.415 nan 8.280 nan 0.000 0.495 108 F N 0.718 120.665 119.950 -0.005 0.000 2.379 108 F HA 0.739 5.266 4.527 0.001 0.000 0.332 108 F C 0.815 176.610 175.800 -0.007 0.000 1.096 108 F CA 0.526 58.482 58.000 -0.072 0.000 1.105 108 F CB 1.820 40.775 39.000 -0.076 0.000 1.189 108 F HN 0.892 nan 8.300 nan 0.000 0.515 109 A N 2.538 125.440 122.820 0.137 0.000 2.568 109 A HA 0.851 5.171 4.320 0.001 0.000 0.291 109 A C -1.577 176.007 177.584 0.000 0.000 1.159 109 A CA -0.684 51.385 52.037 0.054 0.000 0.679 109 A CB 1.269 20.280 19.000 0.020 0.000 1.285 109 A HN 0.625 nan 8.150 nan 0.000 0.428 110 I N -0.137 120.402 120.570 -0.051 0.000 2.545 110 I HA 0.676 4.846 4.170 0.001 0.000 0.292 110 I C -0.074 176.016 176.117 -0.045 0.000 1.040 110 I CA -0.447 60.816 61.300 -0.061 0.000 1.068 110 I CB 2.056 39.975 38.000 -0.135 0.000 1.251 110 I HN 0.950 nan 8.210 nan 0.000 0.424 111 A N 4.176 126.984 122.820 -0.020 0.000 2.532 111 A HA 0.472 4.792 4.320 0.001 0.000 0.296 111 A C -0.283 177.301 177.584 0.000 0.000 1.058 111 A CA -0.391 51.627 52.037 -0.031 0.000 0.729 111 A CB 1.166 20.126 19.000 -0.067 0.000 1.285 111 A HN 0.832 nan 8.150 nan 0.000 0.396 112 E N 1.202 121.397 120.200 -0.008 0.000 2.228 112 E HA -0.220 4.130 4.350 0.001 0.000 0.213 112 E C -0.192 176.425 176.600 0.028 0.000 1.282 112 E CA 1.176 57.582 56.400 0.009 0.000 0.707 112 E CB -1.125 28.584 29.700 0.015 0.000 1.150 112 E HN 0.878 nan 8.360 nan 0.000 0.362 113 E N -1.440 118.776 120.200 0.027 0.000 2.722 113 E HA -0.286 4.064 4.350 0.001 0.000 0.265 113 E C 0.005 176.638 176.600 0.054 0.000 1.081 113 E CA 1.340 57.764 56.400 0.040 0.000 0.781 113 E CB -0.612 29.110 29.700 0.038 0.000 1.372 113 E HN 0.555 nan 8.360 nan 0.000 0.423 114 Q N -0.426 119.409 119.800 0.057 0.000 2.340 114 Q HA 0.459 4.799 4.340 0.001 0.000 0.276 114 Q C -1.248 174.797 176.000 0.075 0.000 1.048 114 Q CA -0.758 55.090 55.803 0.075 0.000 0.832 114 Q CB 2.067 30.863 28.738 0.097 0.000 1.373 114 Q HN 0.035 nan 8.270 nan 0.000 0.409 115 V N 4.505 124.467 119.914 0.080 0.000 2.521 115 V HA 0.186 4.307 4.120 0.001 0.000 0.286 115 V C -0.224 175.950 176.094 0.134 0.000 1.034 115 V CA 0.059 62.407 62.300 0.081 0.000 1.045 115 V CB 1.016 32.874 31.823 0.058 0.000 0.974 115 V HN 0.692 nan 8.190 nan 0.000 0.480 116 Q N 3.661 123.544 119.800 0.137 0.000 2.301 116 Q HA 0.634 4.974 4.340 0.001 0.000 0.267 116 Q C -0.950 175.123 176.000 0.122 0.000 1.035 116 Q CA -0.744 55.153 55.803 0.157 0.000 0.856 116 Q CB 2.636 31.456 28.738 0.136 0.000 1.337 116 Q HN 0.464 nan 8.270 nan 0.000 0.450 117 V N 1.388 121.338 119.914 0.060 0.000 2.459 117 V HA 0.660 4.781 4.120 0.001 0.000 0.295 117 V C -0.373 175.658 176.094 -0.104 0.000 1.029 117 V CA -0.608 61.598 62.300 -0.156 0.000 0.874 117 V CB 1.799 33.529 31.823 -0.156 0.000 0.985 117 V HN 0.559 nan 8.190 nan 0.000 0.438 118 V N 3.932 123.679 119.914 -0.277 0.000 3.178 118 V HA 0.972 5.093 4.120 0.001 0.000 0.302 118 V C -1.232 174.742 176.094 -0.200 0.000 1.262 118 V CA -0.025 62.177 62.300 -0.162 0.000 1.030 118 V CB 2.469 34.202 31.823 -0.150 0.000 1.074 118 V HN 1.221 nan 8.190 nan 0.000 0.438 119 A N 3.089 125.914 122.820 0.009 0.000 2.408 119 A HA 0.887 5.207 4.320 0.001 0.000 0.295 119 A C -0.871 176.795 177.584 0.137 0.000 1.040 119 A CA -0.163 51.927 52.037 0.088 0.000 0.707 119 A CB 1.996 21.044 19.000 0.079 0.000 1.235 119 A HN 1.237 nan 8.150 nan 0.000 0.418 120 S N 0.971 116.769 115.700 0.163 0.000 2.557 120 S HA 0.848 5.318 4.470 0.001 0.000 0.291 120 S C -0.497 174.244 174.600 0.234 0.000 1.116 120 S CA -0.604 57.708 58.200 0.187 0.000 0.992 120 S CB 0.848 64.120 63.200 0.120 0.000 1.028 120 S HN 1.150 nan 8.310 nan 0.000 0.484 121 R N 0.988 121.659 120.500 0.285 0.000 2.752 121 R HA 0.614 4.954 4.340 0.001 0.000 0.271 121 R C -1.042 175.303 176.300 0.075 0.000 1.026 121 R CA -0.910 55.318 56.100 0.212 0.000 0.901 121 R CB 0.548 30.907 30.300 0.098 0.000 1.243 121 R HN 0.408 nan 8.270 nan 0.000 0.463 122 T N 1.081 115.544 114.554 -0.152 0.000 2.868 122 T HA 0.250 4.601 4.350 0.001 0.000 0.292 122 T C 1.129 175.703 174.700 -0.209 0.000 1.028 122 T CA -0.527 61.311 62.100 -0.436 0.000 1.059 122 T CB 0.547 69.183 68.868 -0.387 0.000 0.991 122 T HN 0.476 nan 8.240 nan 0.000 0.531 123 L N 1.425 122.522 121.223 -0.210 0.000 2.492 123 L HA 0.214 4.555 4.340 0.001 0.000 0.223 123 L C 1.799 178.626 176.870 -0.073 0.000 1.132 123 L CA -0.142 54.638 54.840 -0.100 0.000 0.850 123 L CB -0.496 41.519 42.059 -0.074 0.000 0.966 123 L HN 0.690 nan 8.230 nan 0.000 0.454 124 G N -0.090 108.655 108.800 -0.092 0.000 2.202 124 G HA2 0.276 4.236 3.960 0.001 0.000 0.251 124 G HA3 0.276 4.236 3.960 0.001 0.000 0.251 124 G C 1.149 176.024 174.900 -0.041 0.000 1.219 124 G CA 0.354 45.418 45.100 -0.060 0.000 0.943 124 G HN 0.445 nan 8.290 nan 0.000 0.465 125 G N 1.905 110.688 108.800 -0.028 0.000 2.155 125 G HA2 -0.301 3.659 3.960 0.001 0.000 0.257 125 G HA3 -0.301 3.659 3.960 0.001 0.000 0.257 125 G C 0.604 175.492 174.900 -0.020 0.000 0.983 125 G CA 0.377 45.464 45.100 -0.021 0.000 0.676 125 G HN 0.937 nan 8.290 nan 0.000 0.528 126 I N 1.955 122.512 120.570 -0.021 0.000 2.696 126 I HA 0.499 4.669 4.170 0.001 0.000 0.284 126 I C 1.189 177.297 176.117 -0.016 0.000 1.129 126 I CA 0.755 62.044 61.300 -0.018 0.000 1.410 126 I CB 0.858 38.848 38.000 -0.017 0.000 1.399 126 I HN 0.367 nan 8.210 nan 0.000 0.579 127 T N 3.012 117.554 114.554 -0.019 0.000 2.926 127 T HA 0.582 4.932 4.350 0.001 0.000 0.289 127 T C 0.727 175.410 174.700 -0.028 0.000 1.054 127 T CA -0.237 61.850 62.100 -0.022 0.000 1.015 127 T CB 1.641 70.495 68.868 -0.023 0.000 1.167 127 T HN 0.612 nan 8.240 nan 0.000 0.526 128 A N 0.807 123.609 122.820 -0.031 0.000 1.902 128 A HA 0.187 4.507 4.320 0.001 0.000 0.217 128 A C 2.383 179.938 177.584 -0.048 0.000 1.181 128 A CA 1.968 53.980 52.037 -0.042 0.000 0.623 128 A CB -1.712 17.264 19.000 -0.041 0.000 0.818 128 A HN 1.166 nan 8.150 nan 0.000 0.443 129 G N -0.297 108.478 108.800 -0.042 0.000 2.440 129 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 129 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 129 G C 1.410 176.281 174.900 -0.048 0.000 1.154 129 G CA 1.071 46.143 45.100 -0.046 0.000 0.767 129 G HN 0.686 nan 8.290 nan 0.000 0.552 130 E N -0.044 120.132 120.200 -0.040 0.000 2.152 130 E HA 0.011 4.361 4.350 0.001 0.000 0.192 130 E C 2.484 179.062 176.600 -0.037 0.000 0.983 130 E CA 0.336 56.714 56.400 -0.036 0.000 0.818 130 E CB -0.085 29.601 29.700 -0.024 0.000 0.758 130 E HN 0.484 nan 8.360 nan 0.000 0.467 131 I N 0.776 121.321 120.570 -0.042 0.000 2.202 131 I HA -0.261 3.910 4.170 0.001 0.000 0.242 131 I C 2.670 178.747 176.117 -0.066 0.000 1.091 131 I CA 0.885 62.156 61.300 -0.049 0.000 1.368 131 I CB -0.271 37.691 38.000 -0.063 0.000 1.058 131 I HN 0.079 nan 8.210 nan 0.000 0.410 132 S N 0.687 116.341 115.700 -0.078 0.000 2.382 132 S HA -0.231 4.239 4.470 0.001 0.000 0.228 132 S C 2.260 176.808 174.600 -0.088 0.000 1.027 132 S CA 1.468 59.613 58.200 -0.092 0.000 0.991 132 S CB -0.254 62.893 63.200 -0.088 0.000 0.823 132 S HN 0.341 nan 8.310 nan 0.000 0.469 133 R N 0.227 120.681 120.500 -0.076 0.000 2.062 133 R HA 0.055 4.396 4.340 0.001 0.000 0.229 133 R C 2.340 178.597 176.300 -0.072 0.000 1.128 133 R CA 1.411 57.460 56.100 -0.084 0.000 0.960 133 R CB -0.434 29.817 30.300 -0.082 0.000 0.855 133 R HN 0.442 nan 8.270 nan 0.000 0.432 134 L N 0.624 121.820 121.223 -0.044 0.000 2.046 134 L HA -0.183 4.157 4.340 0.001 0.000 0.208 134 L C 2.508 179.368 176.870 -0.016 0.000 1.077 134 L CA 1.296 56.126 54.840 -0.016 0.000 0.747 134 L CB -0.366 41.701 42.059 0.013 0.000 0.896 134 L HN 0.266 nan 8.230 nan 0.000 0.432 135 I N -0.642 119.913 120.570 -0.025 0.000 2.226 135 I HA -0.257 3.913 4.170 0.001 0.000 0.245 135 I C 2.469 178.555 176.117 -0.052 0.000 1.100 135 I CA 1.457 62.752 61.300 -0.008 0.000 1.374 135 I CB -0.533 37.455 38.000 -0.021 0.000 1.057 135 I HN 0.272 nan 8.210 nan 0.000 0.413 136 T N 1.171 115.662 114.554 -0.106 0.000 2.777 136 T HA -0.080 4.270 4.350 0.001 0.000 0.266 136 T C 1.964 176.575 174.700 -0.148 0.000 1.040 136 T CA 1.199 63.194 62.100 -0.174 0.000 1.141 136 T CB -0.211 68.564 68.868 -0.154 0.000 0.868 136 T HN 0.228 nan 8.240 nan 0.000 0.444 137 I N 0.879 121.394 120.570 -0.092 0.000 2.163 137 I HA -0.173 3.997 4.170 0.001 0.000 0.243 137 I C 2.467 178.572 176.117 -0.019 0.000 1.085 137 I CA 1.130 62.404 61.300 -0.044 0.000 1.347 137 I CB -0.421 37.566 38.000 -0.021 0.000 1.044 137 I HN 0.102 nan 8.210 nan 0.000 0.408 138 V N 0.920 120.813 119.914 -0.034 0.000 2.358 138 V HA -0.254 3.866 4.120 0.001 0.000 0.246 138 V C 2.686 178.744 176.094 -0.059 0.000 1.047 138 V CA 1.848 64.122 62.300 -0.042 0.000 1.035 138 V CB -0.997 30.809 31.823 -0.028 0.000 0.658 138 V HN 0.482 nan 8.190 nan 0.000 0.452 139 A N 0.878 123.633 122.820 -0.108 0.000 1.877 139 A HA -0.256 4.064 4.320 0.001 0.000 0.216 139 A C 2.527 180.059 177.584 -0.087 0.000 1.186 139 A CA 2.744 54.674 52.037 -0.178 0.000 0.620 139 A CB -1.039 17.722 19.000 -0.398 0.000 0.822 139 A HN 0.629 nan 8.150 nan 0.000 0.443 140 T N -2.112 112.376 114.554 -0.110 0.000 2.904 140 T HA 0.041 4.391 4.350 0.001 0.000 0.267 140 T C 1.845 176.654 174.700 0.182 0.000 1.059 140 T CA 1.206 63.376 62.100 0.118 0.000 1.137 140 T CB -0.453 68.467 68.868 0.087 0.000 0.879 140 T HN 0.271 nan 8.240 nan 0.000 0.467 141 L N 0.755 122.068 121.223 0.149 0.000 2.093 141 L HA 0.058 4.398 4.340 0.001 0.000 0.208 141 L C 3.326 180.374 176.870 0.297 0.000 1.085 141 L CA 1.267 56.251 54.840 0.241 0.000 0.755 141 L CB -0.716 41.391 42.059 0.080 0.000 0.904 141 L HN 0.428 nan 8.230 nan 0.000 0.435 142 A N -0.136 122.784 122.820 0.167 0.000 1.873 142 A HA -0.279 4.041 4.320 0.001 0.000 0.215 142 A C 1.954 179.646 177.584 0.181 0.000 1.186 142 A CA 2.014 54.146 52.037 0.159 0.000 0.616 142 A CB -0.620 18.406 19.000 0.043 0.000 0.823 142 A HN 0.438 nan 8.150 nan 0.000 0.442 143 D N -0.270 120.245 120.400 0.190 0.000 2.144 143 D HA -0.148 4.492 4.640 0.001 0.000 0.199 143 D C 1.240 177.609 176.300 0.114 0.000 0.984 143 D CA 1.558 55.653 54.000 0.158 0.000 0.834 143 D CB -0.117 40.819 40.800 0.226 0.000 0.955 143 D HN 0.364 nan 8.370 nan 0.000 0.465 144 D N -0.956 119.522 120.400 0.130 0.000 2.097 144 D HA -0.138 4.502 4.640 0.001 0.000 0.197 144 D C 1.662 177.903 176.300 -0.098 0.000 0.984 144 D CA 0.997 54.991 54.000 -0.010 0.000 0.826 144 D CB -0.417 40.346 40.800 -0.063 0.000 0.973 144 D HN 0.411 nan 8.370 nan 0.000 0.460 145 Y N 1.060 121.452 120.300 0.154 0.000 2.490 145 Y HA -0.024 4.526 4.550 0.000 0.000 0.285 145 Y C 1.797 177.777 175.900 0.132 0.000 1.117 145 Y CA 0.618 58.818 58.100 0.168 0.000 1.262 145 Y CB -0.140 38.487 38.460 0.278 0.000 1.043 145 Y HN 0.000 nan 8.280 nan 0.000 0.553 146 D N -0.456 120.082 120.400 0.231 0.000 2.144 146 D HA -0.194 4.446 4.640 0.001 0.000 0.199 146 D C 1.223 177.594 176.300 0.117 0.000 0.984 146 D CA 1.798 55.894 54.000 0.161 0.000 0.834 146 D CB -0.364 40.505 40.800 0.114 0.000 0.955 146 D HN 0.218 nan 8.370 nan 0.000 0.465 147 D N 0.606 121.056 120.400 0.085 0.000 2.120 147 D HA -0.005 4.635 4.640 0.001 0.000 0.202 147 D C 2.256 178.594 176.300 0.063 0.000 0.972 147 D CA 1.579 55.613 54.000 0.056 0.000 0.837 147 D CB -0.469 40.346 40.800 0.025 0.000 0.989 147 D HN 0.331 nan 8.370 nan 0.000 0.469 148 A N 1.288 124.139 122.820 0.051 0.000 1.908 148 A HA -0.147 4.173 4.320 0.001 0.000 0.218 148 A C 2.407 180.079 177.584 0.147 0.000 1.181 148 A CA 1.068 53.139 52.037 0.057 0.000 0.627 148 A CB -0.852 18.136 19.000 -0.020 0.000 0.818 148 A HN 0.188 nan 8.150 nan 0.000 0.445 149 L N -1.654 119.693 121.223 0.206 0.000 2.156 149 L HA -0.097 4.244 4.340 0.001 0.000 0.208 149 L C 2.773 179.809 176.870 0.277 0.000 1.095 149 L CA 1.351 56.358 54.840 0.279 0.000 0.770 149 L CB -0.425 41.745 42.059 0.186 0.000 0.914 149 L HN 0.429 nan 8.230 nan 0.000 0.439 150 R N 0.258 120.860 120.500 0.170 0.000 2.066 150 R HA -0.123 4.217 4.340 0.001 0.000 0.232 150 R C 2.426 178.789 176.300 0.105 0.000 1.131 150 R CA 1.302 57.481 56.100 0.131 0.000 0.955 150 R CB -0.203 30.150 30.300 0.088 0.000 0.851 150 R HN 0.308 nan 8.270 nan 0.000 0.432 151 A N 1.003 123.868 122.820 0.075 0.000 1.859 151 A HA -0.271 4.050 4.320 0.001 0.000 0.217 151 A C 2.006 179.579 177.584 -0.018 0.000 1.198 151 A CA 1.917 53.969 52.037 0.025 0.000 0.629 151 A CB -0.767 18.241 19.000 0.014 0.000 0.830 151 A HN 0.576 nan 8.150 nan 0.000 0.446 152 E N -2.158 118.021 120.200 -0.035 0.000 2.268 152 E HA -0.113 4.237 4.350 0.001 0.000 0.195 152 E C 1.037 177.284 176.600 -0.588 0.000 0.995 152 E CA 1.138 57.364 56.400 -0.290 0.000 0.836 152 E CB -0.065 29.437 29.700 -0.330 0.000 0.763 152 E HN 0.665 nan 8.360 nan 0.000 0.491 153 F N -0.620 119.331 119.950 0.002 0.000 2.747 153 F HA 0.283 4.810 4.527 0.000 0.000 0.305 153 F C 0.992 176.789 175.800 -0.004 0.000 1.065 153 F CA -0.489 57.507 58.000 -0.007 0.000 1.230 153 F CB 0.433 39.426 39.000 -0.012 0.000 1.027 153 F HN -0.281 nan 8.300 nan 0.000 0.607 154 K N 0.000 120.495 120.400 0.158 0.000 2.780 154 K HA 0.000 4.320 4.320 0.001 0.000 0.191 154 K CA 0.000 56.344 56.287 0.095 0.000 0.838 154 K CB 0.000 32.552 32.500 0.087 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543