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 2j3w_1_D DATA FIRST_RESID 13 DATA SEQUENCE KMSSELFTLT YGALVTQLCK DYENDEDVNK QLDRMGYNIG VRLIEDFLAR DATA SEQUENCE SNXXXXHDFR ETADVIAKVA FKMYLGITPS ITNWSPAGDE FSLILENNPL DATA SEQUENCE VDFVELPDNH SALIYSNLLC GVLRGALEMV QMAVEAKFVQ DTLKGDGVTE DATA SEQUENCE IRMRFIRRIE D 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.585 176.600 -0.025 0.000 0.988 13 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 13 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 14 M N -1.338 118.249 119.600 -0.022 0.000 2.664 14 M HA 0.518 4.999 4.480 0.001 0.000 0.279 14 M C -0.373 175.937 176.300 0.015 0.000 1.275 14 M CA -0.666 54.636 55.300 0.004 0.000 0.829 14 M CB 2.096 34.707 32.600 0.017 0.000 1.727 14 M HN 0.351 nan 8.290 nan 0.000 0.459 15 S N 0.831 116.553 115.700 0.037 0.000 2.568 15 S HA 0.129 4.599 4.470 0.001 0.000 0.282 15 S C 1.141 175.792 174.600 0.084 0.000 1.338 15 S CA 0.272 58.505 58.200 0.055 0.000 1.045 15 S CB 0.630 63.867 63.200 0.062 0.000 0.873 15 S HN 0.862 nan 8.310 nan 0.000 0.516 16 S N 3.448 119.208 115.700 0.099 0.000 2.387 16 S HA -0.089 4.381 4.470 0.001 0.000 0.226 16 S C 1.418 176.157 174.600 0.231 0.000 1.026 16 S CA 0.993 59.289 58.200 0.159 0.000 0.972 16 S CB -0.665 62.622 63.200 0.144 0.000 0.814 16 S HN 0.848 nan 8.310 nan 0.000 0.477 17 E N 1.012 121.322 120.200 0.183 0.000 2.119 17 E HA -0.253 4.097 4.350 0.001 0.000 0.221 17 E C 1.988 178.686 176.600 0.165 0.000 1.062 17 E CA 1.736 58.241 56.400 0.176 0.000 0.894 17 E CB -0.539 29.236 29.700 0.124 0.000 0.785 17 E HN 0.441 nan 8.360 nan 0.000 0.472 18 L N 0.603 121.913 121.223 0.145 0.000 2.043 18 L HA -0.195 4.145 4.340 0.001 0.000 0.212 18 L C 2.183 179.151 176.870 0.164 0.000 1.075 18 L CA 1.651 56.569 54.840 0.129 0.000 0.752 18 L CB -0.711 41.416 42.059 0.115 0.000 0.891 18 L HN 0.134 nan 8.230 nan 0.000 0.432 19 F N -0.206 119.792 119.950 0.080 0.000 2.095 19 F HA -0.253 4.275 4.527 0.000 0.000 0.298 19 F C 2.737 178.616 175.800 0.132 0.000 1.104 19 F CA 2.217 60.271 58.000 0.089 0.000 1.232 19 F CB -0.797 38.244 39.000 0.068 0.000 0.987 19 F HN 0.266 nan 8.300 nan 0.000 0.475 20 T N -0.035 114.625 114.554 0.176 0.000 2.777 20 T HA -0.165 4.186 4.350 0.001 0.000 0.266 20 T C 2.150 176.923 174.700 0.122 0.000 1.040 20 T CA 1.816 64.005 62.100 0.148 0.000 1.141 20 T CB -0.527 68.498 68.868 0.261 0.000 0.868 20 T HN 0.352 nan 8.240 nan 0.000 0.444 21 L N 0.579 121.862 121.223 0.099 0.000 2.093 21 L HA -0.028 4.313 4.340 0.001 0.000 0.208 21 L C 3.065 179.947 176.870 0.021 0.000 1.085 21 L CA 1.567 56.446 54.840 0.064 0.000 0.755 21 L CB -0.836 41.250 42.059 0.046 0.000 0.904 21 L HN 0.328 nan 8.230 nan 0.000 0.435 22 T N -1.399 113.151 114.554 -0.007 0.000 2.821 22 T HA -0.236 4.115 4.350 0.001 0.000 0.267 22 T C 1.688 176.349 174.700 -0.066 0.000 1.046 22 T CA 1.225 63.302 62.100 -0.038 0.000 1.139 22 T CB -0.319 68.525 68.868 -0.040 0.000 0.871 22 T HN 0.273 nan 8.240 nan 0.000 0.454 23 Y N 1.995 122.145 120.300 -0.251 0.000 2.242 23 Y HA 0.058 4.608 4.550 0.001 0.000 0.291 23 Y C 2.472 178.286 175.900 -0.143 0.000 1.137 23 Y CA 0.905 58.847 58.100 -0.262 0.000 1.181 23 Y CB -0.835 37.406 38.460 -0.365 0.000 0.989 23 Y HN 0.175 nan 8.280 nan 0.000 0.527 24 G N -0.294 108.474 108.800 -0.053 0.000 2.422 24 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 24 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 24 G C 1.839 176.669 174.900 -0.116 0.000 1.146 24 G CA 0.921 46.008 45.100 -0.022 0.000 0.769 24 G HN 0.572 nan 8.290 nan 0.000 0.547 25 A N 0.356 123.117 122.820 -0.098 0.000 1.933 25 A HA 0.091 4.411 4.320 0.001 0.000 0.218 25 A C 2.326 179.827 177.584 -0.138 0.000 1.175 25 A CA 1.650 53.633 52.037 -0.089 0.000 0.628 25 A CB -0.391 18.576 19.000 -0.055 0.000 0.814 25 A HN 0.444 nan 8.150 nan 0.000 0.444 26 L N 0.098 121.196 121.223 -0.209 0.000 1.976 26 L HA -0.115 4.225 4.340 0.001 0.000 0.209 26 L C 2.391 179.083 176.870 -0.297 0.000 1.071 26 L CA 2.217 56.916 54.840 -0.235 0.000 0.746 26 L CB -0.768 41.127 42.059 -0.273 0.000 0.890 26 L HN 0.150 nan 8.230 nan 0.000 0.432 27 V N 0.158 119.766 119.914 -0.509 0.000 2.282 27 V HA -0.355 3.766 4.120 0.001 0.000 0.249 27 V C 2.720 178.651 176.094 -0.271 0.000 1.057 27 V CA 2.379 64.380 62.300 -0.498 0.000 1.032 27 V CB -1.717 29.616 31.823 -0.817 0.000 0.645 27 V HN 0.789 nan 8.190 nan 0.000 0.447 28 T N -2.733 111.707 114.554 -0.189 0.000 2.746 28 T HA -0.278 4.073 4.350 0.001 0.000 0.267 28 T C 1.888 176.548 174.700 -0.067 0.000 1.039 28 T CA 1.372 63.412 62.100 -0.100 0.000 1.142 28 T CB -0.347 68.490 68.868 -0.051 0.000 0.866 28 T HN 0.328 nan 8.240 nan 0.000 0.444 29 Q N 1.118 120.875 119.800 -0.072 0.000 2.020 29 Q HA 0.029 4.369 4.340 0.001 0.000 0.202 29 Q C 2.522 178.522 176.000 -0.000 0.000 0.982 29 Q CA 1.379 57.161 55.803 -0.035 0.000 0.838 29 Q CB -0.677 28.037 28.738 -0.040 0.000 0.899 29 Q HN 0.603 nan 8.270 nan 0.000 0.423 30 L N -0.481 120.738 121.223 -0.007 0.000 2.043 30 L HA -0.276 4.065 4.340 0.001 0.000 0.212 30 L C 2.673 179.627 176.870 0.139 0.000 1.075 30 L CA 1.111 56.012 54.840 0.101 0.000 0.752 30 L CB -0.666 41.379 42.059 -0.024 0.000 0.891 30 L HN 0.255 nan 8.230 nan 0.000 0.432 31 C N -0.203 119.109 119.300 0.020 0.000 2.419 31 C HA -0.133 4.327 4.460 0.001 0.000 0.283 31 C C 2.749 177.804 174.990 0.108 0.000 1.373 31 C CA 0.757 59.811 59.018 0.059 0.000 1.781 31 C CB -0.816 26.900 27.740 -0.039 0.000 1.886 31 C HN 0.429 nan 8.230 nan 0.000 0.520 32 K N 0.349 120.789 120.400 0.067 0.000 2.128 32 K HA -0.044 4.276 4.320 0.001 0.000 0.202 32 K C 1.501 178.109 176.600 0.014 0.000 1.050 32 K CA 1.054 57.365 56.287 0.041 0.000 0.966 32 K CB -0.150 32.359 32.500 0.015 0.000 0.759 32 K HN 0.389 nan 8.250 nan 0.000 0.454 33 D N 0.095 120.494 120.400 -0.001 0.000 2.117 33 D HA -0.097 4.543 4.640 0.001 0.000 0.198 33 D C 0.258 176.410 176.300 -0.246 0.000 0.982 33 D CA 1.255 55.169 54.000 -0.143 0.000 0.828 33 D CB -0.142 40.529 40.800 -0.215 0.000 0.967 33 D HN 0.074 nan 8.370 nan 0.000 0.464 34 Y N 1.070 121.364 120.300 -0.011 0.000 2.310 34 Y HA 0.181 4.732 4.550 0.001 0.000 0.326 34 Y C 1.651 177.555 175.900 0.007 0.000 1.151 34 Y CA -0.460 57.637 58.100 -0.005 0.000 1.195 34 Y CB 0.904 39.358 38.460 -0.011 0.000 1.210 34 Y HN -0.168 nan 8.280 nan 0.000 0.483 35 E N 1.222 121.503 120.200 0.135 0.000 2.204 35 E HA -0.132 4.218 4.350 0.001 0.000 0.194 35 E C -0.326 176.328 176.600 0.089 0.000 0.989 35 E CA 0.957 57.406 56.400 0.081 0.000 0.824 35 E CB -0.036 29.694 29.700 0.049 0.000 0.756 35 E HN 0.708 nan 8.360 nan 0.000 0.477 36 N N -0.909 117.860 118.700 0.115 0.000 2.416 36 N HA 0.080 4.820 4.740 0.001 0.000 0.276 36 N C -0.646 174.911 175.510 0.078 0.000 1.261 36 N CA -0.605 52.494 53.050 0.083 0.000 0.790 36 N CB 1.304 39.822 38.487 0.051 0.000 1.554 36 N HN -0.380 nan 8.380 nan 0.000 0.481 37 D N 0.102 120.550 120.400 0.080 0.000 2.149 37 D HA -0.130 4.510 4.640 0.001 0.000 0.198 37 D C 0.910 177.204 176.300 -0.010 0.000 0.990 37 D CA 1.464 55.500 54.000 0.059 0.000 0.839 37 D CB 0.012 40.874 40.800 0.104 0.000 0.948 37 D HN 0.659 nan 8.370 nan 0.000 0.460 38 E N 0.600 120.797 120.200 -0.006 0.000 2.085 38 E HA -0.135 4.215 4.350 0.001 0.000 0.194 38 E C 1.597 178.154 176.600 -0.072 0.000 0.994 38 E CA 0.928 57.310 56.400 -0.030 0.000 0.801 38 E CB -0.187 29.506 29.700 -0.012 0.000 0.743 38 E HN 0.317 nan 8.360 nan 0.000 0.453 39 D N -0.274 120.085 120.400 -0.069 0.000 2.144 39 D HA -0.103 4.538 4.640 0.001 0.000 0.199 39 D C 1.922 177.971 176.300 -0.419 0.000 0.984 39 D CA 0.835 54.736 54.000 -0.165 0.000 0.834 39 D CB 0.052 40.857 40.800 0.008 0.000 0.955 39 D HN 0.063 nan 8.370 nan 0.000 0.465 40 V N 1.889 121.615 119.914 -0.313 0.000 2.307 40 V HA -0.203 3.918 4.120 0.001 0.000 0.245 40 V C 2.092 178.028 176.094 -0.263 0.000 1.045 40 V CA 1.264 63.357 62.300 -0.346 0.000 1.024 40 V CB -0.467 31.242 31.823 -0.190 0.000 0.651 40 V HN 0.115 nan 8.190 nan 0.000 0.449 41 N N 0.539 119.134 118.700 -0.175 0.000 2.104 41 N HA -0.219 4.521 4.740 0.001 0.000 0.190 41 N C 1.831 177.269 175.510 -0.121 0.000 1.024 41 N CA 1.776 54.750 53.050 -0.127 0.000 0.853 41 N CB -0.376 38.061 38.487 -0.082 0.000 1.008 41 N HN 0.543 nan 8.380 nan 0.000 0.424 42 K N 0.753 121.068 120.400 -0.141 0.000 2.026 42 K HA -0.182 4.138 4.320 0.001 0.000 0.208 42 K C 2.026 178.540 176.600 -0.143 0.000 1.048 42 K CA 1.259 57.472 56.287 -0.123 0.000 0.929 42 K CB -0.034 32.395 32.500 -0.119 0.000 0.713 42 K HN -0.055 nan 8.250 nan 0.000 0.439 43 Q N 1.036 120.688 119.800 -0.246 0.000 2.124 43 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 43 Q C 1.886 177.807 176.000 -0.130 0.000 0.977 43 Q CA 1.482 57.149 55.803 -0.227 0.000 0.850 43 Q CB -0.185 28.288 28.738 -0.443 0.000 0.901 43 Q HN 0.440 nan 8.270 nan 0.000 0.429 44 L N 0.204 121.344 121.223 -0.137 0.000 2.141 44 L HA -0.146 4.195 4.340 0.001 0.000 0.209 44 L C 2.239 179.104 176.870 -0.009 0.000 1.094 44 L CA 1.446 56.244 54.840 -0.070 0.000 0.763 44 L CB -0.476 41.528 42.059 -0.092 0.000 0.908 44 L HN 0.378 nan 8.230 nan 0.000 0.437 45 D N 0.292 120.682 120.400 -0.016 0.000 2.144 45 D HA -0.160 4.480 4.640 0.001 0.000 0.200 45 D C 2.218 178.550 176.300 0.053 0.000 0.978 45 D CA 1.021 55.037 54.000 0.026 0.000 0.833 45 D CB 0.247 41.053 40.800 0.009 0.000 0.961 45 D HN 0.278 nan 8.370 nan 0.000 0.470 46 R N -0.181 120.330 120.500 0.018 0.000 2.070 46 R HA -0.069 4.271 4.340 0.001 0.000 0.233 46 R C 2.699 179.064 176.300 0.108 0.000 1.137 46 R CA 1.268 57.397 56.100 0.048 0.000 0.945 46 R CB -0.276 30.024 30.300 0.001 0.000 0.845 46 R HN 0.257 nan 8.270 nan 0.000 0.430 47 M N -0.073 119.563 119.600 0.059 0.000 2.149 47 M HA -0.107 4.374 4.480 0.001 0.000 0.261 47 M C 2.423 178.761 176.300 0.063 0.000 1.064 47 M CA 1.831 57.167 55.300 0.059 0.000 1.102 47 M CB -0.547 32.075 32.600 0.037 0.000 1.369 47 M HN 0.395 nan 8.290 nan 0.000 0.408 48 G N -0.810 108.030 108.800 0.067 0.000 2.418 48 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 48 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 48 G C 1.322 176.243 174.900 0.035 0.000 1.158 48 G CA 0.670 45.796 45.100 0.042 0.000 0.771 48 G HN 0.440 nan 8.290 nan 0.000 0.545 49 Y N 2.324 122.612 120.300 -0.019 0.000 2.070 49 Y HA -0.211 4.339 4.550 0.000 0.000 0.280 49 Y C 2.717 178.605 175.900 -0.021 0.000 1.148 49 Y CA 2.209 60.296 58.100 -0.022 0.000 1.125 49 Y CB -0.327 38.123 38.460 -0.017 0.000 0.975 49 Y HN 0.152 nan 8.280 nan 0.000 0.492 50 N N 0.579 119.311 118.700 0.054 0.000 2.192 50 N HA -0.225 4.516 4.740 0.001 0.000 0.188 50 N C 1.943 177.391 175.510 -0.103 0.000 1.013 50 N CA 2.009 55.044 53.050 -0.026 0.000 0.863 50 N CB -0.396 38.131 38.487 0.066 0.000 0.990 50 N HN 0.491 nan 8.380 nan 0.000 0.430 51 I N 0.447 120.967 120.570 -0.083 0.000 2.353 51 I HA -0.098 4.073 4.170 0.001 0.000 0.248 51 I C 2.415 178.434 176.117 -0.164 0.000 1.119 51 I CA 0.858 62.101 61.300 -0.094 0.000 1.417 51 I CB -0.437 37.525 38.000 -0.062 0.000 1.078 51 I HN 0.115 nan 8.210 nan 0.000 0.421 52 G N 0.426 109.095 108.800 -0.217 0.000 2.403 52 G HA2 -0.139 3.822 3.960 0.001 0.000 0.216 52 G HA3 -0.139 3.822 3.960 0.001 0.000 0.216 52 G C 1.621 176.367 174.900 -0.257 0.000 1.154 52 G CA 0.414 45.364 45.100 -0.250 0.000 0.784 52 G HN 0.231 nan 8.290 nan 0.000 0.538 53 V N 0.448 120.156 119.914 -0.344 0.000 2.913 53 V HA -0.078 4.042 4.120 0.001 0.000 0.260 53 V C 2.683 178.692 176.094 -0.142 0.000 1.098 53 V CA 1.560 63.694 62.300 -0.277 0.000 1.121 53 V CB -0.431 31.177 31.823 -0.358 0.000 0.714 53 V HN 0.371 nan 8.190 nan 0.000 0.487 54 R N -0.614 119.813 120.500 -0.121 0.000 2.142 54 R HA 0.228 4.568 4.340 0.001 0.000 0.204 54 R C 2.189 178.463 176.300 -0.043 0.000 1.059 54 R CA 0.436 56.500 56.100 -0.061 0.000 1.055 54 R CB -0.277 29.998 30.300 -0.042 0.000 0.976 54 R HN 0.402 nan 8.270 nan 0.000 0.483 55 L N 1.555 122.724 121.223 -0.090 0.000 2.191 55 L HA -0.112 4.229 4.340 0.001 0.000 0.212 55 L C 2.165 179.011 176.870 -0.040 0.000 1.103 55 L CA 0.909 55.685 54.840 -0.106 0.000 0.769 55 L CB -0.132 41.741 42.059 -0.310 0.000 0.908 55 L HN 0.104 nan 8.230 nan 0.000 0.438 56 I N 0.591 121.133 120.570 -0.046 0.000 2.113 56 I HA -0.330 3.841 4.170 0.001 0.000 0.238 56 I C 2.419 178.599 176.117 0.106 0.000 1.070 56 I CA 1.980 63.301 61.300 0.035 0.000 1.332 56 I CB -0.438 37.561 38.000 -0.003 0.000 1.044 56 I HN 0.417 nan 8.210 nan 0.000 0.402 57 E N -0.234 120.001 120.200 0.059 0.000 2.130 57 E HA -0.333 4.017 4.350 0.001 0.000 0.196 57 E C 1.883 178.533 176.600 0.083 0.000 0.998 57 E CA 1.765 58.200 56.400 0.059 0.000 0.806 57 E CB -0.209 29.511 29.700 0.033 0.000 0.738 57 E HN 0.673 nan 8.360 nan 0.000 0.459 58 D N -0.650 119.818 120.400 0.114 0.000 2.084 58 D HA -0.196 4.444 4.640 0.001 0.000 0.194 58 D C 1.741 178.165 176.300 0.208 0.000 0.990 58 D CA 1.101 55.190 54.000 0.148 0.000 0.826 58 D CB -0.297 40.615 40.800 0.186 0.000 0.971 58 D HN 0.204 nan 8.370 nan 0.000 0.453 59 F N 0.817 120.841 119.950 0.125 0.000 2.126 59 F HA -0.078 4.449 4.527 0.000 0.000 0.299 59 F C 1.893 177.737 175.800 0.074 0.000 1.096 59 F CA 1.236 59.321 58.000 0.141 0.000 1.255 59 F CB -0.334 38.750 39.000 0.141 0.000 0.997 59 F HN 0.034 nan 8.300 nan 0.000 0.479 60 L N -0.392 120.841 121.223 0.017 0.000 2.141 60 L HA -0.118 4.222 4.340 0.001 0.000 0.209 60 L C 2.450 179.259 176.870 -0.101 0.000 1.094 60 L CA 1.020 55.804 54.840 -0.092 0.000 0.763 60 L CB -0.976 41.092 42.059 0.015 0.000 0.908 60 L HN 0.203 nan 8.230 nan 0.000 0.437 61 A N -0.440 122.352 122.820 -0.047 0.000 2.238 61 A HA 0.044 4.364 4.320 0.001 0.000 0.208 61 A C 1.928 179.475 177.584 -0.062 0.000 1.177 61 A CA 0.380 52.392 52.037 -0.040 0.000 0.804 61 A CB -0.214 18.782 19.000 -0.006 0.000 0.823 61 A HN 0.352 nan 8.150 nan 0.000 0.482 62 R N -1.198 119.237 120.500 -0.109 0.000 2.549 62 R HA 0.285 4.626 4.340 0.001 0.000 0.344 62 R C -0.407 175.785 176.300 -0.181 0.000 0.979 62 R CA 0.438 56.469 56.100 -0.115 0.000 1.140 62 R CB 0.686 30.941 30.300 -0.075 0.000 1.377 62 R HN 0.251 nan 8.270 nan 0.000 0.541 63 S N -0.319 115.225 115.700 -0.260 0.000 2.570 63 S HA 0.301 4.772 4.470 0.001 0.000 0.286 63 S C -0.583 173.871 174.600 -0.243 0.000 1.143 63 S CA -0.254 57.782 58.200 -0.273 0.000 0.921 63 S CB 0.506 63.465 63.200 -0.402 0.000 1.108 63 S HN 0.414 nan 8.310 nan 0.000 0.456 70 D N 0.700 121.231 120.400 0.219 0.000 2.223 70 D HA -0.047 4.594 4.640 0.001 0.000 0.250 70 D C 1.029 177.448 176.300 0.198 0.000 1.287 70 D CA -0.167 53.915 54.000 0.137 0.000 0.977 70 D CB 0.235 41.080 40.800 0.076 0.000 1.177 70 D HN 0.222 nan 8.370 nan 0.000 0.536 71 F N -0.296 119.662 119.950 0.014 0.000 2.293 71 F HA 0.131 4.658 4.527 0.001 0.000 0.297 71 F C 2.240 178.194 175.800 0.258 0.000 1.089 71 F CA 0.854 58.932 58.000 0.130 0.000 1.377 71 F CB -0.043 38.985 39.000 0.047 0.000 1.051 71 F HN 0.116 nan 8.300 nan 0.000 0.511 72 R N 0.028 120.630 120.500 0.169 0.000 2.120 72 R HA -0.181 4.159 4.340 0.001 0.000 0.234 72 R C 2.083 178.354 176.300 -0.048 0.000 1.123 72 R CA 1.636 57.766 56.100 0.050 0.000 0.975 72 R CB -0.596 29.525 30.300 -0.297 0.000 0.866 72 R HN 0.395 nan 8.270 nan 0.000 0.446 73 E N 0.275 120.459 120.200 -0.028 0.000 2.158 73 E HA -0.090 4.260 4.350 0.001 0.000 0.191 73 E C 1.232 177.831 176.600 -0.002 0.000 0.982 73 E CA 1.133 57.520 56.400 -0.022 0.000 0.823 73 E CB 0.246 29.957 29.700 0.017 0.000 0.766 73 E HN 0.176 nan 8.360 nan 0.000 0.468 74 T N 0.422 114.979 114.554 0.005 0.000 2.867 74 T HA -0.077 4.273 4.350 0.001 0.000 0.268 74 T C 1.792 176.454 174.700 -0.064 0.000 1.057 74 T CA 0.924 63.040 62.100 0.028 0.000 1.136 74 T CB -0.192 68.732 68.868 0.094 0.000 0.874 74 T HN 0.308 nan 8.240 nan 0.000 0.466 75 A N 2.346 125.004 122.820 -0.271 0.000 1.865 75 A HA -0.204 4.116 4.320 0.001 0.000 0.217 75 A C 2.153 179.576 177.584 -0.269 0.000 1.191 75 A CA 1.811 53.528 52.037 -0.534 0.000 0.623 75 A CB -0.781 17.459 19.000 -1.266 0.000 0.826 75 A HN 0.382 nan 8.150 nan 0.000 0.444 76 D N -0.167 120.132 120.400 -0.168 0.000 2.116 76 D HA -0.143 4.497 4.640 0.001 0.000 0.193 76 D C 2.136 178.436 176.300 -0.001 0.000 0.998 76 D CA 1.829 55.784 54.000 -0.075 0.000 0.836 76 D CB -0.465 40.306 40.800 -0.048 0.000 0.951 76 D HN 0.243 nan 8.370 nan 0.000 0.449 77 V N 1.671 121.612 119.914 0.045 0.000 2.287 77 V HA -0.251 3.870 4.120 0.001 0.000 0.248 77 V C 2.579 178.770 176.094 0.162 0.000 1.053 77 V CA 1.247 63.634 62.300 0.146 0.000 1.027 77 V CB -0.457 31.491 31.823 0.209 0.000 0.646 77 V HN 0.180 nan 8.190 nan 0.000 0.447 78 I N 0.465 121.099 120.570 0.107 0.000 2.058 78 I HA -0.272 3.898 4.170 0.001 0.000 0.235 78 I C 2.736 179.003 176.117 0.251 0.000 1.053 78 I CA 1.867 63.254 61.300 0.145 0.000 1.313 78 I CB -0.739 37.364 38.000 0.172 0.000 1.039 78 I HN 0.297 nan 8.210 nan 0.000 0.396 79 A N 0.761 123.632 122.820 0.086 0.000 1.877 79 A HA -0.201 4.120 4.320 0.001 0.000 0.216 79 A C 2.291 179.890 177.584 0.024 0.000 1.186 79 A CA 1.712 53.717 52.037 -0.054 0.000 0.620 79 A CB -0.481 18.415 19.000 -0.173 0.000 0.822 79 A HN 0.371 nan 8.150 nan 0.000 0.443 80 K N -0.890 119.531 120.400 0.035 0.000 2.228 80 K HA 0.077 4.397 4.320 0.001 0.000 0.202 80 K C 1.522 178.183 176.600 0.101 0.000 1.051 80 K CA 1.213 57.530 56.287 0.049 0.000 0.960 80 K CB -0.004 32.513 32.500 0.027 0.000 0.743 80 K HN 0.371 nan 8.250 nan 0.000 0.458 81 V N 0.288 120.297 119.914 0.157 0.000 3.204 81 V HA 0.085 4.205 4.120 0.001 0.000 0.218 81 V C 2.013 178.258 176.094 0.251 0.000 1.159 81 V CA 0.960 63.396 62.300 0.227 0.000 1.282 81 V CB -0.720 31.304 31.823 0.335 0.000 1.225 81 V HN 0.183 nan 8.190 nan 0.000 0.509 82 A N 0.352 123.282 122.820 0.182 0.000 1.882 82 A HA -0.319 4.002 4.320 0.001 0.000 0.220 82 A C 2.034 179.654 177.584 0.060 0.000 1.253 82 A CA 2.805 54.764 52.037 -0.129 0.000 0.664 82 A CB -1.165 17.529 19.000 -0.510 0.000 0.838 82 A HN 0.450 nan 8.150 nan 0.000 0.460 83 F N -0.115 119.823 119.950 -0.020 0.000 2.043 83 F HA -0.221 4.306 4.527 0.000 0.000 0.297 83 F C 2.401 178.219 175.800 0.030 0.000 1.121 83 F CA 2.334 60.336 58.000 0.003 0.000 1.199 83 F CB -0.353 38.637 39.000 -0.016 0.000 0.968 83 F HN 0.244 nan 8.300 nan 0.000 0.478 84 K N 0.040 120.576 120.400 0.227 0.000 2.211 84 K HA -0.254 4.066 4.320 0.001 0.000 0.204 84 K C 2.148 178.782 176.600 0.057 0.000 1.047 84 K CA 1.483 57.841 56.287 0.118 0.000 0.935 84 K CB -0.232 32.323 32.500 0.092 0.000 0.728 84 K HN 0.325 nan 8.250 nan 0.000 0.452 85 M N -0.594 119.044 119.600 0.064 0.000 2.098 85 M HA -0.166 4.314 4.480 0.001 0.000 0.262 85 M C 1.301 177.466 176.300 -0.224 0.000 1.072 85 M CA 1.632 56.890 55.300 -0.070 0.000 1.133 85 M CB -0.004 32.576 32.600 -0.033 0.000 1.344 85 M HN 0.118 nan 8.290 nan 0.000 0.414 86 Y N -0.239 119.992 120.300 -0.116 0.000 2.347 86 Y HA 0.107 4.657 4.550 0.000 0.000 0.294 86 Y C 1.739 177.481 175.900 -0.263 0.000 1.117 86 Y CA 0.847 58.827 58.100 -0.200 0.000 1.184 86 Y CB 0.068 38.375 38.460 -0.255 0.000 1.047 86 Y HN 0.163 nan 8.280 nan 0.000 0.546 87 L N -1.228 119.971 121.223 -0.039 0.000 2.693 87 L HA 0.365 4.705 4.340 0.001 0.000 0.235 87 L C 1.154 178.024 176.870 0.001 0.000 1.127 87 L CA 0.342 55.140 54.840 -0.071 0.000 0.914 87 L CB 0.003 42.058 42.059 -0.006 0.000 1.193 87 L HN 0.319 nan 8.230 nan 0.000 0.502 88 G N 2.523 111.329 108.800 0.011 0.000 2.323 88 G HA2 -0.283 3.678 3.960 0.001 0.000 0.292 88 G HA3 -0.283 3.678 3.960 0.001 0.000 0.292 88 G C 0.027 174.961 174.900 0.057 0.000 1.040 88 G CA 0.853 45.966 45.100 0.023 0.000 0.942 88 G HN 0.537 nan 8.290 nan 0.000 0.506 89 I N -4.244 116.390 120.570 0.106 0.000 2.894 89 I HA 0.817 4.987 4.170 0.001 0.000 0.302 89 I C -0.418 175.756 176.117 0.096 0.000 1.188 89 I CA -1.226 60.134 61.300 0.099 0.000 1.014 89 I CB 2.400 40.473 38.000 0.122 0.000 1.242 89 I HN -0.101 nan 8.210 nan 0.000 0.430 90 T N 4.140 118.707 114.554 0.021 0.000 3.150 90 T HA 0.461 4.811 4.350 0.001 0.000 0.383 90 T C -2.452 172.192 174.700 -0.093 0.000 1.313 90 T CA -0.879 61.209 62.100 -0.019 0.000 1.235 90 T CB 0.673 69.539 68.868 -0.003 0.000 1.088 90 T HN 0.475 nan 8.240 nan 0.000 0.556 91 P HA 0.302 nan 4.420 nan 0.000 0.272 91 P C -0.461 176.736 177.300 -0.173 0.000 1.230 91 P CA -0.413 62.537 63.100 -0.250 0.000 0.788 91 P CB 0.546 31.946 31.700 -0.501 0.000 0.949 92 S N 1.250 116.871 115.700 -0.131 0.000 2.475 92 S HA 0.366 4.836 4.470 0.001 0.000 0.281 92 S C 0.342 174.889 174.600 -0.089 0.000 1.198 92 S CA -0.491 57.657 58.200 -0.087 0.000 1.063 92 S CB -0.111 63.055 63.200 -0.056 0.000 0.972 92 S HN 0.245 nan 8.310 nan 0.000 0.486 93 I N 4.155 124.678 120.570 -0.078 0.000 2.416 93 I HA 0.297 4.467 4.170 0.001 0.000 0.288 93 I C 0.930 177.035 176.117 -0.021 0.000 1.051 93 I CA 0.024 61.270 61.300 -0.090 0.000 1.375 93 I CB 0.524 38.444 38.000 -0.133 0.000 1.407 93 I HN 0.706 nan 8.210 nan 0.000 0.516 94 T N 1.226 115.741 114.554 -0.065 0.000 2.626 94 T HA 0.303 4.654 4.350 0.001 0.000 0.299 94 T C 0.129 174.800 174.700 -0.048 0.000 1.181 94 T CA -0.880 61.224 62.100 0.006 0.000 1.053 94 T CB 1.115 69.992 68.868 0.015 0.000 1.566 94 T HN 0.522 nan 8.240 nan 0.000 0.486 95 N N 0.249 118.976 118.700 0.045 0.000 2.708 95 N HA -0.143 4.598 4.740 0.001 0.000 0.251 95 N C -0.816 174.745 175.510 0.084 0.000 1.017 95 N CA 0.639 53.721 53.050 0.053 0.000 0.742 95 N CB -1.206 37.281 38.487 0.001 0.000 0.943 95 N HN 0.634 nan 8.380 nan 0.000 0.539 96 W N 1.045 122.402 121.300 0.095 0.000 2.160 96 W HA 0.025 4.685 4.660 0.001 0.000 0.352 96 W C 1.289 177.868 176.519 0.100 0.000 1.288 96 W CA 0.102 57.523 57.345 0.127 0.000 1.279 96 W CB 0.332 29.848 29.460 0.093 0.000 1.181 96 W HN 0.117 nan 8.180 nan 0.000 0.593 97 S N 1.422 117.394 115.700 0.453 0.000 2.541 97 S HA 0.336 4.807 4.470 0.001 0.000 0.283 97 S C -1.900 172.842 174.600 0.238 0.000 1.196 97 S CA -1.305 57.059 58.200 0.272 0.000 1.062 97 S CB 1.711 65.044 63.200 0.222 0.000 1.009 97 S HN 0.239 nan 8.310 nan 0.000 0.502 98 P HA -0.129 nan 4.420 nan 0.000 0.217 98 P C 1.247 178.602 177.300 0.090 0.000 1.151 98 P CA 1.905 65.064 63.100 0.099 0.000 0.849 98 P CB -0.092 31.650 31.700 0.070 0.000 0.787 99 A N -1.410 121.473 122.820 0.105 0.000 2.208 99 A HA 0.383 4.704 4.320 0.001 0.000 0.209 99 A C 1.674 179.333 177.584 0.124 0.000 1.161 99 A CA 0.788 52.877 52.037 0.087 0.000 0.782 99 A CB -1.251 17.792 19.000 0.072 0.000 0.816 99 A HN 0.251 nan 8.150 nan 0.000 0.477 100 G N 0.647 109.583 108.800 0.228 0.000 2.179 100 G HA2 -0.363 3.597 3.960 0.001 0.000 0.257 100 G HA3 -0.363 3.597 3.960 0.001 0.000 0.257 100 G C 0.324 175.515 174.900 0.485 0.000 1.010 100 G CA 1.090 46.421 45.100 0.385 0.000 0.736 100 G HN 0.855 nan 8.290 nan 0.000 0.513 101 D N -0.230 120.356 120.400 0.309 0.000 2.348 101 D HA 0.208 4.848 4.640 0.001 0.000 0.211 101 D C 0.887 177.303 176.300 0.194 0.000 0.998 101 D CA 0.972 55.063 54.000 0.151 0.000 0.873 101 D CB 0.137 40.985 40.800 0.080 0.000 0.925 101 D HN 0.846 nan 8.370 nan 0.000 0.524 102 E N -0.556 119.855 120.200 0.352 0.000 2.375 102 E HA 0.449 4.800 4.350 0.001 0.000 0.280 102 E C -1.278 175.351 176.600 0.048 0.000 0.972 102 E CA -1.194 55.328 56.400 0.203 0.000 0.782 102 E CB 1.376 31.094 29.700 0.030 0.000 1.229 102 E HN 0.123 nan 8.360 nan 0.000 0.439 103 F N -0.690 119.091 119.950 -0.281 0.000 2.664 103 F HA 0.816 5.344 4.527 0.000 0.000 0.317 103 F C -1.144 174.403 175.800 -0.421 0.000 1.108 103 F CA -1.003 56.582 58.000 -0.692 0.000 0.957 103 F CB 1.819 39.841 39.000 -1.630 0.000 1.365 103 F HN 0.327 nan 8.300 nan 0.000 0.475 104 S N 1.183 116.795 115.700 -0.146 0.000 2.532 104 S HA 0.736 5.206 4.470 0.001 0.000 0.301 104 S C -1.011 173.568 174.600 -0.035 0.000 1.083 104 S CA -0.730 57.392 58.200 -0.130 0.000 1.025 104 S CB 1.534 64.665 63.200 -0.115 0.000 1.056 104 S HN 0.601 nan 8.310 nan 0.000 0.494 105 L N 3.556 124.716 121.223 -0.105 0.000 2.294 105 L HA 0.486 4.826 4.340 0.001 0.000 0.283 105 L C -0.925 175.843 176.870 -0.169 0.000 1.015 105 L CA -0.676 54.081 54.840 -0.138 0.000 0.831 105 L CB 0.944 42.886 42.059 -0.196 0.000 1.217 105 L HN 0.451 nan 8.230 nan 0.000 0.420 106 I N 5.107 125.593 120.570 -0.140 0.000 2.312 106 I HA 0.287 4.457 4.170 0.001 0.000 0.291 106 I C 0.084 176.127 176.117 -0.123 0.000 1.031 106 I CA -0.295 60.940 61.300 -0.108 0.000 1.293 106 I CB 1.003 38.961 38.000 -0.070 0.000 1.403 106 I HN 0.450 nan 8.210 nan 0.000 0.484 107 L N 5.271 126.438 121.223 -0.093 0.000 2.275 107 L HA 0.432 4.772 4.340 0.001 0.000 0.288 107 L C 1.288 178.144 176.870 -0.023 0.000 1.046 107 L CA -0.147 54.653 54.840 -0.067 0.000 0.805 107 L CB 1.438 43.489 42.059 -0.015 0.000 1.193 107 L HN 0.818 nan 8.230 nan 0.000 0.426 108 E N 2.446 122.632 120.200 -0.023 0.000 2.083 108 E HA 0.011 4.361 4.350 0.001 0.000 0.193 108 E C 0.674 177.274 176.600 -0.000 0.000 0.950 108 E CA 0.622 57.015 56.400 -0.012 0.000 0.849 108 E CB -0.203 29.486 29.700 -0.018 0.000 0.827 108 E HN 0.796 nan 8.360 nan 0.000 0.465 109 N N 1.204 119.908 118.700 0.007 0.000 2.761 109 N HA 0.165 4.905 4.740 0.001 0.000 0.317 109 N C -0.570 174.965 175.510 0.042 0.000 1.546 109 N CA -0.314 52.743 53.050 0.011 0.000 1.015 109 N CB 0.378 38.868 38.487 0.005 0.000 1.343 109 N HN 0.278 nan 8.380 nan 0.000 0.504 110 N N 2.338 121.077 118.700 0.065 0.000 2.417 110 N HA -0.008 4.732 4.740 0.001 0.000 0.272 110 N C -1.080 174.499 175.510 0.116 0.000 1.304 110 N CA -1.392 51.728 53.050 0.117 0.000 0.906 110 N CB 0.851 39.430 38.487 0.153 0.000 1.135 110 N HN 0.194 nan 8.380 nan 0.000 0.483 111 P HA -0.204 nan 4.420 nan 0.000 0.216 111 P C 1.399 178.830 177.300 0.219 0.000 1.150 111 P CA 1.218 64.421 63.100 0.172 0.000 0.837 111 P CB 0.212 32.032 31.700 0.201 0.000 0.786 112 L N -0.174 121.183 121.223 0.223 0.000 2.127 112 L HA -0.115 4.225 4.340 0.001 0.000 0.211 112 L C 2.364 179.444 176.870 0.350 0.000 1.089 112 L CA 1.528 56.505 54.840 0.228 0.000 0.757 112 L CB -0.949 41.139 42.059 0.049 0.000 0.899 112 L HN -0.040 nan 8.230 nan 0.000 0.434 113 V N -5.171 114.861 119.914 0.197 0.000 3.633 113 V HA 0.127 4.247 4.120 0.001 0.000 0.283 113 V C 0.484 176.560 176.094 -0.030 0.000 1.305 113 V CA -0.361 61.957 62.300 0.030 0.000 1.153 113 V CB -0.638 31.183 31.823 -0.003 0.000 0.950 113 V HN 0.122 nan 8.190 nan 0.000 0.432 114 D N 1.682 122.099 120.400 0.029 0.000 2.520 114 D HA 0.094 4.734 4.640 0.001 0.000 0.243 114 D C 0.616 176.938 176.300 0.037 0.000 1.160 114 D CA 0.812 54.759 54.000 -0.088 0.000 0.877 114 D CB 0.075 40.895 40.800 0.034 0.000 1.150 114 D HN 0.475 nan 8.370 nan 0.000 0.494 115 F N -0.685 119.258 119.950 -0.011 0.000 2.953 115 F HA -0.289 4.238 4.527 0.001 0.000 0.292 115 F C 0.388 176.150 175.800 -0.064 0.000 0.747 115 F CA -0.001 57.984 58.000 -0.024 0.000 1.222 115 F CB -1.665 37.334 39.000 -0.002 0.000 1.457 115 F HN 0.138 nan 8.300 nan 0.000 0.383 116 V N 0.927 120.828 119.914 -0.020 0.000 2.432 116 V HA 0.328 4.449 4.120 0.001 0.000 0.275 116 V C 0.305 176.307 176.094 -0.153 0.000 1.043 116 V CA -0.411 61.788 62.300 -0.169 0.000 0.925 116 V CB 1.736 33.245 31.823 -0.523 0.000 0.985 116 V HN 0.235 nan 8.190 nan 0.000 0.466 117 E N 4.412 124.548 120.200 -0.106 0.000 2.279 117 E HA 0.362 4.712 4.350 0.001 0.000 0.252 117 E C -1.202 175.369 176.600 -0.049 0.000 0.894 117 E CA -0.891 55.470 56.400 -0.064 0.000 0.785 117 E CB 1.447 31.137 29.700 -0.016 0.000 1.237 117 E HN 0.526 nan 8.360 nan 0.000 0.418 118 L N 5.648 126.840 121.223 -0.052 0.000 2.525 118 L HA 0.177 4.518 4.340 0.001 0.000 0.278 118 L C -2.159 174.739 176.870 0.046 0.000 1.218 118 L CA -0.758 54.086 54.840 0.007 0.000 0.878 118 L CB 0.120 42.190 42.059 0.018 0.000 1.127 118 L HN 0.523 nan 8.230 nan 0.000 0.492 119 P HA 0.219 nan 4.420 nan 0.000 0.277 119 P C -0.084 177.252 177.300 0.059 0.000 1.240 119 P CA -0.463 62.686 63.100 0.082 0.000 0.798 119 P CB 0.625 32.401 31.700 0.127 0.000 0.979 120 D N 0.681 121.094 120.400 0.021 0.000 2.149 120 D HA -0.232 4.408 4.640 0.001 0.000 0.194 120 D C 1.589 177.880 176.300 -0.016 0.000 1.001 120 D CA 1.472 55.475 54.000 0.005 0.000 0.849 120 D CB -0.407 40.390 40.800 -0.005 0.000 0.939 120 D HN 0.510 nan 8.370 nan 0.000 0.449 121 N N 0.149 118.810 118.700 -0.065 0.000 2.453 121 N HA -0.187 4.553 4.740 0.001 0.000 0.183 121 N C 0.353 175.739 175.510 -0.206 0.000 1.041 121 N CA 0.936 53.895 53.050 -0.151 0.000 0.900 121 N CB -0.235 38.115 38.487 -0.228 0.000 0.961 121 N HN 0.327 nan 8.380 nan 0.000 0.443 122 H N 0.648 119.722 119.070 0.007 0.000 2.591 122 H HA 0.318 4.874 4.556 0.001 0.000 0.302 122 H C 0.741 176.073 175.328 0.006 0.000 1.163 122 H CA -0.264 55.790 56.048 0.009 0.000 1.049 122 H CB 0.422 30.195 29.762 0.018 0.000 1.543 122 H HN 0.244 nan 8.280 nan 0.000 0.523 123 S N 0.475 116.225 115.700 0.084 0.000 2.383 123 S HA -0.118 4.353 4.470 0.001 0.000 0.227 123 S C 2.305 176.934 174.600 0.048 0.000 1.026 123 S CA 0.916 59.148 58.200 0.053 0.000 0.981 123 S CB 0.185 63.400 63.200 0.026 0.000 0.818 123 S HN 0.581 nan 8.310 nan 0.000 0.472 124 A N 0.680 123.530 122.820 0.051 0.000 2.167 124 A HA 0.235 4.556 4.320 0.001 0.000 0.214 124 A C 0.831 178.432 177.584 0.029 0.000 1.151 124 A CA 0.075 52.133 52.037 0.035 0.000 0.735 124 A CB -0.398 18.620 19.000 0.030 0.000 0.802 124 A HN 0.390 nan 8.150 nan 0.000 0.467 125 L N 0.631 121.885 121.223 0.052 0.000 2.455 125 L HA 0.250 4.591 4.340 0.001 0.000 0.272 125 L C -0.118 176.735 176.870 -0.029 0.000 1.174 125 L CA 0.482 55.328 54.840 0.010 0.000 0.869 125 L CB 0.292 42.360 42.059 0.015 0.000 1.130 125 L HN 0.287 nan 8.230 nan 0.000 0.474 126 I N 6.859 127.378 120.570 -0.086 0.000 2.417 126 I HA 0.022 4.192 4.170 0.001 0.000 0.283 126 I C 0.447 176.441 176.117 -0.204 0.000 1.121 126 I CA -0.407 60.784 61.300 -0.181 0.000 1.211 126 I CB -0.212 37.666 38.000 -0.203 0.000 1.492 126 I HN 0.758 nan 8.210 nan 0.000 0.522 127 Y N 3.464 123.632 120.300 -0.219 0.000 2.038 127 Y HA -0.411 4.139 4.550 0.001 0.000 0.266 127 Y C 2.248 178.130 175.900 -0.031 0.000 1.220 127 Y CA 2.317 60.338 58.100 -0.132 0.000 1.107 127 Y CB 0.141 38.553 38.460 -0.080 0.000 0.932 127 Y HN 0.405 nan 8.280 nan 0.000 0.500 128 S N 0.114 115.790 115.700 -0.040 0.000 2.660 128 S HA -0.005 4.466 4.470 0.001 0.000 0.227 128 S C 1.182 175.747 174.600 -0.058 0.000 0.948 128 S CA 0.280 58.486 58.200 0.010 0.000 0.948 128 S CB -0.476 62.818 63.200 0.157 0.000 0.779 128 S HN 0.465 nan 8.310 nan 0.000 0.487 129 N N 2.147 120.734 118.700 -0.189 0.000 2.322 129 N HA -0.126 4.614 4.740 0.001 0.000 0.189 129 N C 1.426 177.012 175.510 0.127 0.000 1.012 129 N CA 0.564 53.611 53.050 -0.004 0.000 0.880 129 N CB -0.403 38.049 38.487 -0.059 0.000 0.967 129 N HN 0.413 nan 8.380 nan 0.000 0.439 130 L N 0.231 121.517 121.223 0.105 0.000 2.081 130 L HA -0.143 4.197 4.340 0.001 0.000 0.212 130 L C 1.875 178.793 176.870 0.080 0.000 1.080 130 L CA 1.372 56.266 54.840 0.091 0.000 0.754 130 L CB -0.300 41.815 42.059 0.092 0.000 0.893 130 L HN 0.262 nan 8.230 nan 0.000 0.433 131 L N -1.750 119.551 121.223 0.130 0.000 2.042 131 L HA -0.310 4.031 4.340 0.001 0.000 0.210 131 L C 2.613 179.547 176.870 0.106 0.000 1.076 131 L CA 1.514 56.422 54.840 0.113 0.000 0.749 131 L CB -0.858 41.338 42.059 0.229 0.000 0.893 131 L HN 0.418 nan 8.230 nan 0.000 0.432 132 C N -0.003 119.414 119.300 0.194 0.000 2.413 132 C HA -0.131 4.329 4.460 0.001 0.000 0.277 132 C C 2.854 177.895 174.990 0.084 0.000 1.265 132 C CA 0.986 60.078 59.018 0.124 0.000 1.752 132 C CB -1.572 26.280 27.740 0.187 0.000 1.998 132 C HN 0.718 nan 8.230 nan 0.000 0.489 133 G N -0.026 108.830 108.800 0.092 0.000 2.403 133 G HA2 -0.064 3.896 3.960 0.001 0.000 0.216 133 G HA3 -0.064 3.896 3.960 0.001 0.000 0.216 133 G C 1.646 176.580 174.900 0.057 0.000 1.154 133 G CA 1.062 46.226 45.100 0.107 0.000 0.784 133 G HN 0.393 nan 8.290 nan 0.000 0.538 134 V N 1.141 121.050 119.914 -0.007 0.000 2.295 134 V HA -0.165 3.955 4.120 0.001 0.000 0.246 134 V C 2.912 178.941 176.094 -0.108 0.000 1.049 134 V CA 1.527 63.767 62.300 -0.100 0.000 1.024 134 V CB -0.573 31.153 31.823 -0.161 0.000 0.648 134 V HN 0.328 nan 8.190 nan 0.000 0.447 135 L N -0.462 120.723 121.223 -0.063 0.000 1.989 135 L HA -0.240 4.101 4.340 0.001 0.000 0.211 135 L C 2.780 179.651 176.870 0.003 0.000 1.071 135 L CA 2.159 56.981 54.840 -0.030 0.000 0.749 135 L CB -0.632 41.436 42.059 0.015 0.000 0.890 135 L HN 0.259 nan 8.230 nan 0.000 0.431 136 R N 0.028 120.550 120.500 0.036 0.000 2.083 136 R HA -0.159 4.181 4.340 0.001 0.000 0.237 136 R C 2.262 178.608 176.300 0.078 0.000 1.137 136 R CA 1.663 57.811 56.100 0.080 0.000 0.951 136 R CB -0.572 29.805 30.300 0.128 0.000 0.851 136 R HN 0.420 nan 8.270 nan 0.000 0.434 137 G N -0.203 108.597 108.800 -0.001 0.000 2.418 137 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 137 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 137 G C 1.497 176.271 174.900 -0.210 0.000 1.158 137 G CA 0.807 45.719 45.100 -0.314 0.000 0.771 137 G HN 0.499 nan 8.290 nan 0.000 0.545 138 A N 0.688 123.420 122.820 -0.147 0.000 1.858 138 A HA 0.099 4.419 4.320 0.001 0.000 0.216 138 A C 2.405 179.977 177.584 -0.020 0.000 1.190 138 A CA 1.282 53.258 52.037 -0.101 0.000 0.617 138 A CB -0.493 18.427 19.000 -0.132 0.000 0.827 138 A HN 0.337 nan 8.150 nan 0.000 0.443 139 L N -0.694 120.539 121.223 0.017 0.000 2.275 139 L HA -0.160 4.180 4.340 0.001 0.000 0.215 139 L C 2.524 179.435 176.870 0.069 0.000 1.119 139 L CA 1.480 56.367 54.840 0.079 0.000 0.790 139 L CB -0.387 41.747 42.059 0.124 0.000 0.919 139 L HN 0.621 nan 8.230 nan 0.000 0.443 140 E N 0.186 120.411 120.200 0.042 0.000 2.107 140 E HA -0.199 4.151 4.350 0.001 0.000 0.191 140 E C 2.232 178.856 176.600 0.039 0.000 0.982 140 E CA 0.717 57.147 56.400 0.050 0.000 0.809 140 E CB 0.159 29.915 29.700 0.093 0.000 0.756 140 E HN 0.303 nan 8.360 nan 0.000 0.459 141 M N 0.755 120.364 119.600 0.016 0.000 2.446 141 M HA -0.074 4.406 4.480 0.001 0.000 0.263 141 M C 1.468 177.792 176.300 0.041 0.000 1.066 141 M CA 0.806 56.116 55.300 0.017 0.000 1.087 141 M CB -0.169 32.428 32.600 -0.005 0.000 1.406 141 M HN 0.120 nan 8.290 nan 0.000 0.459 142 V N -2.164 117.787 119.914 0.061 0.000 2.894 142 V HA 0.298 4.418 4.120 0.001 0.000 0.373 142 V C 0.030 176.180 176.094 0.093 0.000 1.286 142 V CA -0.549 61.799 62.300 0.081 0.000 1.331 142 V CB -0.274 31.612 31.823 0.106 0.000 1.415 142 V HN 0.385 nan 8.190 nan 0.000 0.585 143 Q N -0.464 119.379 119.800 0.071 0.000 2.437 143 Q HA -0.236 4.104 4.340 0.001 0.000 0.274 143 Q C -0.087 175.961 176.000 0.080 0.000 1.165 143 Q CA 1.971 57.814 55.803 0.067 0.000 0.925 143 Q CB -1.673 27.107 28.738 0.071 0.000 1.327 143 Q HN 0.911 nan 8.270 nan 0.000 0.505 144 M N 0.018 119.664 119.600 0.076 0.000 2.006 144 M HA 0.548 5.028 4.480 0.001 0.000 0.314 144 M C -0.794 175.463 176.300 -0.071 0.000 0.926 144 M CA -0.426 54.909 55.300 0.060 0.000 0.906 144 M CB 1.029 33.770 32.600 0.234 0.000 1.422 144 M HN 0.216 nan 8.290 nan 0.000 0.397 145 A N 4.900 127.577 122.820 -0.238 0.000 2.437 145 A HA 0.542 4.863 4.320 0.001 0.000 0.303 145 A C -0.249 177.137 177.584 -0.330 0.000 1.324 145 A CA -0.441 51.457 52.037 -0.231 0.000 0.983 145 A CB -0.415 18.455 19.000 -0.217 0.000 1.142 145 A HN 0.755 nan 8.150 nan 0.000 0.541 146 V N 0.051 119.869 119.914 -0.160 0.000 3.158 146 V HA 0.780 4.900 4.120 0.001 0.000 0.315 146 V C -0.334 175.717 176.094 -0.071 0.000 1.148 146 V CA -0.910 61.314 62.300 -0.126 0.000 1.042 146 V CB 1.874 33.716 31.823 0.032 0.000 1.101 146 V HN 0.766 nan 8.190 nan 0.000 0.448 147 E N 0.527 120.688 120.200 -0.066 0.000 2.224 147 E HA 0.723 5.073 4.350 0.001 0.000 0.265 147 E C -1.079 175.485 176.600 -0.062 0.000 0.878 147 E CA -0.831 55.537 56.400 -0.054 0.000 0.759 147 E CB 1.985 31.648 29.700 -0.062 0.000 1.164 147 E HN 1.250 nan 8.360 nan 0.000 0.414 148 A N 4.631 127.425 122.820 -0.043 0.000 2.330 148 A HA 0.635 4.956 4.320 0.001 0.000 0.313 148 A C -1.092 176.468 177.584 -0.040 0.000 1.124 148 A CA -0.734 51.260 52.037 -0.071 0.000 0.774 148 A CB 0.845 19.813 19.000 -0.052 0.000 1.198 148 A HN 0.618 nan 8.150 nan 0.000 0.465 149 K N 1.177 121.532 120.400 -0.076 0.000 2.551 149 K HA 0.657 4.977 4.320 0.001 0.000 0.269 149 K C -1.733 174.847 176.600 -0.032 0.000 0.949 149 K CA -0.717 55.580 56.287 0.015 0.000 0.849 149 K CB 1.121 33.642 32.500 0.035 0.000 1.411 149 K HN 0.235 nan 8.250 nan 0.000 0.432 150 F N 2.144 122.091 119.950 -0.005 0.000 2.472 150 F HA 0.083 4.610 4.527 0.001 0.000 0.364 150 F C 1.393 177.190 175.800 -0.005 0.000 1.090 150 F CA -0.201 57.800 58.000 0.001 0.000 1.188 150 F CB 1.477 40.489 39.000 0.021 0.000 1.105 150 F HN 0.489 nan 8.300 nan 0.000 0.536 151 V N -0.267 119.701 119.914 0.090 0.000 3.661 151 V HA 0.306 4.426 4.120 0.001 0.000 0.271 151 V C 0.165 176.301 176.094 0.069 0.000 1.315 151 V CA 0.288 62.623 62.300 0.058 0.000 1.072 151 V CB -0.358 31.465 31.823 0.001 0.000 0.830 151 V HN 0.720 nan 8.190 nan 0.000 0.443 152 Q N 0.570 120.430 119.800 0.100 0.000 2.340 152 Q HA 0.597 4.937 4.340 0.001 0.000 0.276 152 Q C -1.976 174.124 176.000 0.166 0.000 1.048 152 Q CA -0.366 55.495 55.803 0.096 0.000 0.832 152 Q CB 2.833 31.601 28.738 0.049 0.000 1.373 152 Q HN 0.472 nan 8.270 nan 0.000 0.409 153 D N -0.117 120.361 120.400 0.131 0.000 2.966 153 D HA 0.213 4.854 4.640 0.001 0.000 0.222 153 D C 0.135 176.479 176.300 0.074 0.000 1.292 153 D CA -0.310 53.777 54.000 0.144 0.000 0.907 153 D CB 1.948 42.830 40.800 0.137 0.000 1.621 153 D HN 0.376 nan 8.370 nan 0.000 0.557 154 T N 2.549 117.142 114.554 0.065 0.000 2.699 154 T HA -0.152 4.198 4.350 0.001 0.000 0.268 154 T C 1.696 176.400 174.700 0.007 0.000 1.036 154 T CA 1.025 63.142 62.100 0.027 0.000 1.147 154 T CB -0.158 68.720 68.868 0.017 0.000 0.862 154 T HN 0.363 nan 8.240 nan 0.000 0.446 155 L N 0.616 121.837 121.223 -0.003 0.000 2.447 155 L HA -0.013 4.328 4.340 0.001 0.000 0.225 155 L C 1.889 178.755 176.870 -0.007 0.000 1.148 155 L CA 1.640 56.465 54.840 -0.026 0.000 0.808 155 L CB -0.540 41.489 42.059 -0.050 0.000 0.928 155 L HN 0.228 nan 8.230 nan 0.000 0.448 156 K N -1.757 118.648 120.400 0.009 0.000 2.413 156 K HA 0.426 4.746 4.320 0.001 0.000 0.204 156 K C 1.187 177.795 176.600 0.014 0.000 1.041 156 K CA 0.541 56.837 56.287 0.014 0.000 1.082 156 K CB 0.788 33.301 32.500 0.022 0.000 0.871 156 K HN 0.188 nan 8.250 nan 0.000 0.535 157 G N 1.181 109.988 108.800 0.011 0.000 2.238 157 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 157 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 157 G C -0.421 174.487 174.900 0.013 0.000 0.996 157 G CA -0.400 44.706 45.100 0.010 0.000 0.632 157 G HN 0.267 nan 8.290 nan 0.000 0.503 158 D N 0.910 121.322 120.400 0.020 0.000 2.443 158 D HA 0.360 5.001 4.640 0.001 0.000 0.239 158 D C 1.684 177.994 176.300 0.017 0.000 1.136 158 D CA 0.693 54.706 54.000 0.022 0.000 0.879 158 D CB 0.816 41.636 40.800 0.033 0.000 1.195 158 D HN 0.277 nan 8.370 nan 0.000 0.443 159 G N 1.240 110.048 108.800 0.012 0.000 2.485 159 G HA2 -0.052 3.908 3.960 0.001 0.000 0.221 159 G HA3 -0.052 3.908 3.960 0.001 0.000 0.221 159 G C 0.697 175.602 174.900 0.008 0.000 1.115 159 G CA 1.474 46.579 45.100 0.008 0.000 0.751 159 G HN 0.485 nan 8.290 nan 0.000 0.567 160 V N -4.700 115.223 119.914 0.014 0.000 3.181 160 V HA 0.752 4.873 4.120 0.001 0.000 0.307 160 V C -0.774 175.341 176.094 0.035 0.000 1.310 160 V CA -0.939 61.370 62.300 0.016 0.000 1.067 160 V CB 1.604 33.428 31.823 0.002 0.000 1.081 160 V HN -0.157 nan 8.190 nan 0.000 0.453 161 T N 1.948 116.528 114.554 0.043 0.000 2.756 161 T HA 0.538 4.889 4.350 0.001 0.000 0.290 161 T C -0.635 174.081 174.700 0.025 0.000 0.985 161 T CA -0.009 62.144 62.100 0.088 0.000 0.955 161 T CB 0.688 69.647 68.868 0.152 0.000 0.930 161 T HN 0.900 nan 8.240 nan 0.000 0.451 162 E N 3.733 123.942 120.200 0.016 0.000 2.187 162 E HA 0.502 4.853 4.350 0.001 0.000 0.268 162 E C -1.049 175.433 176.600 -0.197 0.000 0.896 162 E CA -0.664 55.688 56.400 -0.080 0.000 0.766 162 E CB 0.996 30.666 29.700 -0.049 0.000 1.142 162 E HN 0.543 nan 8.360 nan 0.000 0.408 163 I N 4.216 124.603 120.570 -0.306 0.000 2.382 163 I HA 0.309 4.480 4.170 0.001 0.000 0.285 163 I C -0.247 175.690 176.117 -0.301 0.000 1.007 163 I CA -0.859 60.183 61.300 -0.430 0.000 1.142 163 I CB 1.364 39.021 38.000 -0.572 0.000 1.289 163 I HN 0.339 nan 8.210 nan 0.000 0.453 164 R N 7.079 127.427 120.500 -0.253 0.000 2.298 164 R HA 0.425 4.766 4.340 0.001 0.000 0.310 164 R C -0.810 175.295 176.300 -0.324 0.000 1.068 164 R CA -0.031 55.915 56.100 -0.257 0.000 0.957 164 R CB 0.530 30.732 30.300 -0.163 0.000 1.003 164 R HN 0.396 nan 8.270 nan 0.000 0.454 165 M N 4.322 123.594 119.600 -0.548 0.000 2.205 165 M HA 0.420 4.901 4.480 0.001 0.000 0.344 165 M C -0.393 175.690 176.300 -0.362 0.000 1.085 165 M CA -0.247 54.687 55.300 -0.610 0.000 1.001 165 M CB 1.545 33.307 32.600 -1.397 0.000 1.626 165 M HN 0.494 nan 8.290 nan 0.000 0.442 166 R N 2.562 122.983 120.500 -0.131 0.000 2.500 166 R HA 0.363 4.703 4.340 0.001 0.000 0.299 166 R C -1.606 174.634 176.300 -0.099 0.000 1.038 166 R CA -0.506 55.551 56.100 -0.071 0.000 0.903 166 R CB 1.574 31.825 30.300 -0.081 0.000 1.177 166 R HN 0.586 nan 8.270 nan 0.000 0.455 167 F N 6.015 125.673 119.950 -0.486 0.000 2.506 167 F HA 0.166 4.694 4.527 0.000 0.000 0.371 167 F C 0.714 176.332 175.800 -0.305 0.000 1.078 167 F CA 0.122 57.742 58.000 -0.633 0.000 1.195 167 F CB 0.567 38.735 39.000 -1.386 0.000 1.099 167 F HN 0.572 nan 8.300 nan 0.000 0.548 168 I N 4.849 125.050 120.570 -0.615 0.000 2.556 168 I HA 0.073 4.243 4.170 0.001 0.000 0.251 168 I C 0.452 176.338 176.117 -0.386 0.000 1.105 168 I CA 0.377 61.458 61.300 -0.365 0.000 1.436 168 I CB -0.068 37.767 38.000 -0.275 0.000 1.139 168 I HN 0.658 nan 8.210 nan 0.000 0.438 169 R N -0.279 119.724 120.500 -0.827 0.000 3.012 169 R HA 0.530 4.871 4.340 0.001 0.000 0.287 169 R C -0.776 175.283 176.300 -0.403 0.000 0.990 169 R CA -0.780 55.090 56.100 -0.382 0.000 0.839 169 R CB 0.583 30.811 30.300 -0.120 0.000 1.317 169 R HN -0.155 nan 8.270 nan 0.000 0.518 170 R N 1.304 121.835 120.500 0.052 0.000 2.500 170 R HA 0.707 5.047 4.340 0.001 0.000 0.275 170 R C 0.055 176.369 176.300 0.024 0.000 1.051 170 R CA -0.156 56.009 56.100 0.108 0.000 1.088 170 R CB 0.150 30.577 30.300 0.212 0.000 1.063 170 R HN 0.491 nan 8.270 nan 0.000 0.511 171 I N 1.914 122.502 120.570 0.030 0.000 2.377 171 I HA 0.271 4.442 4.170 0.001 0.000 0.293 171 I C 0.210 176.346 176.117 0.032 0.000 0.987 171 I CA -0.678 60.632 61.300 0.017 0.000 1.185 171 I CB 1.955 39.962 38.000 0.010 0.000 1.341 171 I HN 0.769 nan 8.210 nan 0.000 0.455 172 E N 3.630 123.845 120.200 0.024 0.000 2.292 172 E HA 0.731 5.081 4.350 0.001 0.000 0.258 172 E C -0.404 176.209 176.600 0.022 0.000 1.115 172 E CA -0.414 56.001 56.400 0.025 0.000 0.929 172 E CB 1.006 30.719 29.700 0.021 0.000 1.161 172 E HN 0.768 nan 8.360 nan 0.000 0.453 173 D N 0.000 120.413 120.400 0.021 0.000 6.856 173 D HA 0.000 4.640 4.640 0.001 0.000 0.175 173 D CA 0.000 nan 54.000 nan 0.000 0.868 173 D CB 0.000 nan 40.800 nan 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683