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 2wks_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 4.324 124.747 120.400 0.038 0.000 2.227 2 K HA 0.575 4.901 4.320 0.009 0.000 0.280 2 K C -0.762 175.959 176.600 0.202 0.000 1.041 2 K CA -0.578 55.776 56.287 0.112 0.000 0.905 2 K CB 1.365 33.900 32.500 0.058 0.000 1.068 2 K HN 0.470 nan 8.250 nan 0.000 0.470 3 I N 4.258 124.893 120.570 0.109 0.000 2.378 3 I HA 0.216 4.391 4.170 0.009 0.000 0.291 3 I C -0.342 175.712 176.117 -0.104 0.000 0.992 3 I CA -1.138 60.177 61.300 0.024 0.000 1.154 3 I CB 1.113 39.113 38.000 0.001 0.000 1.315 3 I HN 0.430 nan 8.210 nan 0.000 0.448 4 L N 8.187 129.263 121.223 -0.245 0.000 2.264 4 L HA 0.469 4.815 4.340 0.009 0.000 0.289 4 L C -0.544 176.226 176.870 -0.166 0.000 1.044 4 L CA -0.152 54.459 54.840 -0.382 0.000 0.807 4 L CB 1.316 42.962 42.059 -0.688 0.000 1.192 4 L HN 0.295 nan 8.230 nan 0.000 0.425 5 V N 7.323 127.170 119.914 -0.111 0.000 2.347 5 V HA 0.410 4.535 4.120 0.009 0.000 0.280 5 V C 0.220 176.398 176.094 0.140 0.000 1.021 5 V CA -0.346 61.992 62.300 0.062 0.000 0.847 5 V CB 1.080 33.002 31.823 0.165 0.000 0.990 5 V HN 0.601 nan 8.190 nan 0.000 0.444 6 I N 5.220 125.886 120.570 0.158 0.000 2.354 6 I HA 0.424 4.599 4.170 0.009 0.000 0.292 6 I C -0.236 175.991 176.117 0.185 0.000 0.989 6 I CA -0.447 60.973 61.300 0.201 0.000 1.188 6 I CB 1.486 39.600 38.000 0.190 0.000 1.342 6 I HN 0.455 nan 8.210 nan 0.000 0.457 7 Q N 5.361 125.244 119.800 0.139 0.000 2.341 7 Q HA 0.420 4.765 4.340 0.009 0.000 0.268 7 Q C 0.184 176.194 176.000 0.016 0.000 1.013 7 Q CA -0.400 55.461 55.803 0.097 0.000 0.798 7 Q CB 2.325 31.116 28.738 0.089 0.000 1.253 7 Q HN 0.855 nan 8.270 nan 0.000 0.457 8 G N 3.277 112.087 108.800 0.018 0.000 2.516 8 G HA2 0.334 4.299 3.960 0.009 0.000 0.276 8 G HA3 0.334 4.299 3.960 0.009 0.000 0.276 8 G C -2.288 172.522 174.900 -0.151 0.000 1.390 8 G CA -0.888 44.188 45.100 -0.039 0.000 1.050 8 G HN 0.353 nan 8.290 nan 0.000 0.519 9 P HA 0.033 nan 4.420 nan 0.000 0.266 9 P C -0.088 177.058 177.300 -0.257 0.000 1.195 9 P CA 0.211 63.114 63.100 -0.329 0.000 0.768 9 P CB 0.783 32.111 31.700 -0.619 0.000 0.838 10 N N 0.191 118.772 118.700 -0.197 0.000 2.967 10 N HA -0.165 4.581 4.740 0.009 0.000 0.218 10 N C 1.083 176.474 175.510 -0.198 0.000 0.870 10 N CA 0.984 53.920 53.050 -0.191 0.000 1.030 10 N CB -1.711 36.643 38.487 -0.222 0.000 1.027 10 N HN 0.386 nan 8.380 nan 0.000 0.603 11 L N 1.880 122.998 121.223 -0.174 0.000 2.201 11 L HA -0.061 4.284 4.340 0.009 0.000 0.212 11 L C 2.123 178.897 176.870 -0.161 0.000 1.105 11 L CA 1.403 56.146 54.840 -0.162 0.000 0.775 11 L CB -0.380 41.621 42.059 -0.098 0.000 0.913 11 L HN 0.360 nan 8.230 nan 0.000 0.440 12 N N -0.281 118.341 118.700 -0.131 0.000 2.520 12 N HA -0.191 4.555 4.740 0.009 0.000 0.185 12 N C 1.399 176.861 175.510 -0.080 0.000 1.068 12 N CA 0.985 53.973 53.050 -0.104 0.000 0.911 12 N CB -0.080 38.370 38.487 -0.061 0.000 0.961 12 N HN 0.320 nan 8.380 nan 0.000 0.446 13 M N 0.673 120.215 119.600 -0.098 0.000 2.561 13 M HA 0.260 4.746 4.480 0.009 0.000 0.238 13 M C 0.560 176.790 176.300 -0.117 0.000 1.131 13 M CA -0.384 54.884 55.300 -0.053 0.000 1.046 13 M CB -0.544 32.016 32.600 -0.068 0.000 1.532 13 M HN 0.067 nan 8.290 nan 0.000 0.497 14 L N 0.485 121.590 121.223 -0.197 0.000 2.543 14 L HA 0.031 4.377 4.340 0.009 0.000 0.285 14 L C 1.635 178.350 176.870 -0.257 0.000 1.236 14 L CA 0.921 55.638 54.840 -0.204 0.000 0.871 14 L CB -0.057 41.883 42.059 -0.200 0.000 1.121 14 L HN 0.647 nan 8.230 nan 0.000 0.501 15 G N 1.228 109.944 108.800 -0.141 0.000 2.674 15 G HA2 -0.411 3.555 3.960 0.009 0.000 0.236 15 G HA3 -0.411 3.555 3.960 0.009 0.000 0.236 15 G C 0.957 175.819 174.900 -0.063 0.000 1.178 15 G CA 0.870 45.898 45.100 -0.120 0.000 0.721 15 G HN 0.879 nan 8.290 nan 0.000 0.515 16 H N 0.309 119.355 119.070 -0.039 0.000 2.431 16 H HA -0.056 4.506 4.556 0.009 0.000 0.297 16 H C 2.610 177.924 175.328 -0.024 0.000 1.115 16 H CA 1.400 57.428 56.048 -0.034 0.000 1.277 16 H CB 0.117 29.855 29.762 -0.041 0.000 1.372 16 H HN 0.298 nan 8.280 nan 0.000 0.516 17 R N 0.991 121.549 120.500 0.097 0.000 2.334 17 R HA 0.002 4.348 4.340 0.009 0.000 0.216 17 R C -0.174 176.148 176.300 0.036 0.000 0.905 17 R CA 0.693 56.824 56.100 0.051 0.000 1.064 17 R CB -0.574 29.747 30.300 0.035 0.000 1.046 17 R HN 0.569 nan 8.270 nan 0.000 0.508 18 D N -0.922 119.497 120.400 0.032 0.000 2.702 18 D HA -0.142 4.503 4.640 0.009 0.000 0.233 18 D C -1.902 174.420 176.300 0.037 0.000 1.164 18 D CA 0.366 54.382 54.000 0.027 0.000 0.638 18 D CB -1.605 39.208 40.800 0.021 0.000 1.041 18 D HN 0.197 nan 8.370 nan 0.000 0.422 19 P HA 0.138 nan 4.420 nan 0.000 0.261 19 P C 0.917 178.272 177.300 0.092 0.000 1.650 19 P CA 0.222 63.361 63.100 0.065 0.000 0.846 19 P CB 0.370 32.107 31.700 0.062 0.000 1.758 20 R N -0.504 120.033 120.500 0.062 0.000 1.200 20 R HA -0.304 4.042 4.340 0.009 0.000 0.019 20 R C 1.146 177.458 176.300 0.020 0.000 0.961 20 R CA 2.392 58.513 56.100 0.035 0.000 1.980 20 R CB -2.279 28.033 30.300 0.020 0.000 0.141 20 R HN 0.158 nan 8.270 nan 0.000 0.730 21 L N -0.887 120.347 121.223 0.018 0.000 2.012 21 L HA -0.031 4.315 4.340 0.009 0.000 0.210 21 L C 2.384 179.107 176.870 -0.245 0.000 1.073 21 L CA 2.298 57.047 54.840 -0.152 0.000 0.748 21 L CB -0.743 41.151 42.059 -0.275 0.000 0.891 21 L HN 0.378 nan 8.230 nan 0.000 0.431 22 Y N -0.623 119.670 120.300 -0.010 0.000 2.476 22 Y HA 0.484 5.039 4.550 0.008 0.000 0.283 22 Y C 1.625 177.518 175.900 -0.011 0.000 1.109 22 Y CA 0.283 58.379 58.100 -0.006 0.000 1.246 22 Y CB -0.079 38.378 38.460 -0.006 0.000 1.068 22 Y HN 0.230 nan 8.280 nan 0.000 0.552 23 G N -0.333 108.538 108.800 0.118 0.000 2.342 23 G HA2 -0.177 3.789 3.960 0.009 0.000 0.220 23 G HA3 -0.177 3.789 3.960 0.009 0.000 0.220 23 G C 0.251 175.169 174.900 0.030 0.000 1.243 23 G CA -0.128 45.003 45.100 0.053 0.000 1.083 23 G HN -0.033 nan 8.290 nan 0.000 0.500 24 M N -0.006 119.598 119.600 0.006 0.000 2.331 24 M HA 0.215 4.700 4.480 0.009 0.000 0.266 24 M C 0.766 177.041 176.300 -0.042 0.000 1.055 24 M CA 0.457 55.750 55.300 -0.011 0.000 1.048 24 M CB 0.999 33.596 32.600 -0.005 0.000 1.460 24 M HN 0.294 nan 8.290 nan 0.000 0.519 25 V N 1.846 121.730 119.914 -0.050 0.000 2.583 25 V HA 0.168 4.293 4.120 0.009 0.000 0.287 25 V C 0.878 176.879 176.094 -0.155 0.000 1.051 25 V CA -0.623 61.625 62.300 -0.086 0.000 1.010 25 V CB 0.607 32.389 31.823 -0.069 0.000 0.988 25 V HN 0.404 nan 8.190 nan 0.000 0.478 26 T N 1.836 116.262 114.554 -0.213 0.000 2.847 26 T HA 0.357 4.712 4.350 0.009 0.000 0.279 26 T C 0.894 175.388 174.700 -0.343 0.000 0.984 26 T CA -0.471 61.429 62.100 -0.334 0.000 0.988 26 T CB 1.079 69.700 68.868 -0.410 0.000 1.040 26 T HN 0.355 nan 8.240 nan 0.000 0.528 27 L N 0.573 121.560 121.223 -0.393 0.000 2.093 27 L HA 0.024 4.369 4.340 0.009 0.000 0.208 27 L C 2.062 178.521 176.870 -0.685 0.000 1.085 27 L CA 1.840 56.367 54.840 -0.521 0.000 0.755 27 L CB -0.986 40.821 42.059 -0.420 0.000 0.904 27 L HN 0.710 nan 8.230 nan 0.000 0.435 28 D N -0.800 119.352 120.400 -0.412 0.000 2.117 28 D HA -0.219 4.427 4.640 0.009 0.000 0.197 28 D C 2.144 178.268 176.300 -0.294 0.000 0.987 28 D CA 1.276 55.092 54.000 -0.306 0.000 0.829 28 D CB -0.114 40.603 40.800 -0.138 0.000 0.961 28 D HN 0.505 nan 8.370 nan 0.000 0.460 29 Q N 0.048 119.700 119.800 -0.248 0.000 2.170 29 Q HA -0.085 4.261 4.340 0.009 0.000 0.203 29 Q C 2.444 178.314 176.000 -0.217 0.000 0.976 29 Q CA 0.671 56.364 55.803 -0.183 0.000 0.858 29 Q CB 0.018 28.672 28.738 -0.141 0.000 0.907 29 Q HN 0.377 nan 8.270 nan 0.000 0.433 30 I N -0.219 120.141 120.570 -0.350 0.000 2.252 30 I HA -0.282 3.893 4.170 0.009 0.000 0.245 30 I C 1.830 177.746 176.117 -0.335 0.000 1.102 30 I CA 1.389 62.463 61.300 -0.376 0.000 1.385 30 I CB -0.353 37.306 38.000 -0.568 0.000 1.064 30 I HN 0.323 nan 8.210 nan 0.000 0.414 31 H N 0.229 119.016 119.070 -0.470 0.000 2.389 31 H HA -0.126 4.435 4.556 0.009 0.000 0.299 31 H C 2.141 177.270 175.328 -0.332 0.000 1.081 31 H CA 0.948 56.566 56.048 -0.718 0.000 1.345 31 H CB 0.103 28.974 29.762 -1.486 0.000 1.393 31 H HN 0.345 nan 8.280 nan 0.000 0.520 32 E N 1.000 121.138 120.200 -0.103 0.000 2.031 32 E HA -0.156 4.199 4.350 0.009 0.000 0.193 32 E C 2.135 178.763 176.600 0.046 0.000 0.994 32 E CA 1.070 57.467 56.400 -0.004 0.000 0.800 32 E CB -0.027 29.661 29.700 -0.020 0.000 0.752 32 E HN 0.413 nan 8.360 nan 0.000 0.447 33 I N 0.646 121.226 120.570 0.017 0.000 2.236 33 I HA -0.378 3.798 4.170 0.009 0.000 0.249 33 I C 2.406 178.603 176.117 0.134 0.000 1.102 33 I CA 1.283 62.619 61.300 0.061 0.000 1.365 33 I CB -0.308 37.704 38.000 0.021 0.000 1.051 33 I HN 0.259 nan 8.210 nan 0.000 0.420 34 M N -0.511 119.175 119.600 0.144 0.000 2.099 34 M HA -0.193 4.293 4.480 0.009 0.000 0.262 34 M C 2.413 178.887 176.300 0.290 0.000 1.067 34 M CA 1.535 56.978 55.300 0.237 0.000 1.124 34 M CB -0.427 32.358 32.600 0.308 0.000 1.353 34 M HN 0.228 nan 8.290 nan 0.000 0.410 35 Q N -0.272 119.689 119.800 0.269 0.000 2.030 35 Q HA -0.148 4.198 4.340 0.009 0.000 0.204 35 Q C 2.081 178.183 176.000 0.170 0.000 0.986 35 Q CA 2.031 57.967 55.803 0.222 0.000 0.843 35 Q CB -1.007 27.849 28.738 0.198 0.000 0.904 35 Q HN 0.491 nan 8.270 nan 0.000 0.420 36 T N 1.545 116.191 114.554 0.153 0.000 2.624 36 T HA -0.195 4.160 4.350 0.009 0.000 0.268 36 T C 1.502 176.287 174.700 0.142 0.000 1.041 36 T CA 1.574 63.747 62.100 0.122 0.000 1.159 36 T CB -0.520 68.414 68.868 0.111 0.000 0.863 36 T HN 0.263 nan 8.240 nan 0.000 0.434 37 F N 1.358 121.343 119.950 0.058 0.000 2.126 37 F HA -0.150 4.383 4.527 0.010 0.000 0.299 37 F C 2.254 178.083 175.800 0.048 0.000 1.096 37 F CA 0.882 58.913 58.000 0.052 0.000 1.255 37 F CB -0.431 38.606 39.000 0.061 0.000 0.997 37 F HN -0.073 nan 8.300 nan 0.000 0.479 38 V N 0.488 120.511 119.914 0.181 0.000 2.343 38 V HA -0.293 3.833 4.120 0.009 0.000 0.247 38 V C 2.369 178.453 176.094 -0.017 0.000 1.051 38 V CA 2.134 64.484 62.300 0.085 0.000 1.036 38 V CB -0.578 31.327 31.823 0.136 0.000 0.654 38 V HN 0.277 nan 8.190 nan 0.000 0.451 39 K N -0.418 119.983 120.400 0.002 0.000 2.007 39 K HA -0.121 4.204 4.320 0.009 0.000 0.206 39 K C 2.046 178.606 176.600 -0.066 0.000 1.047 39 K CA 1.008 57.285 56.287 -0.018 0.000 0.937 39 K CB -0.273 32.234 32.500 0.010 0.000 0.718 39 K HN 0.350 nan 8.250 nan 0.000 0.438 40 Q N -0.260 119.486 119.800 -0.089 0.000 2.576 40 Q HA -0.078 4.267 4.340 0.009 0.000 0.218 40 Q C 1.443 177.321 176.000 -0.204 0.000 0.983 40 Q CA 1.057 56.786 55.803 -0.124 0.000 0.920 40 Q CB -0.017 28.657 28.738 -0.107 0.000 0.973 40 Q HN 0.484 nan 8.270 nan 0.000 0.528 41 G N -0.503 108.148 108.800 -0.250 0.000 3.342 41 G HA2 -0.006 3.959 3.960 0.009 0.000 0.252 41 G HA3 -0.006 3.959 3.960 0.009 0.000 0.252 41 G C 0.370 175.185 174.900 -0.142 0.000 1.011 41 G CA -0.400 44.546 45.100 -0.258 0.000 0.869 41 G HN 0.193 nan 8.290 nan 0.000 0.514 42 N N -0.311 118.329 118.700 -0.102 0.000 2.714 42 N HA -0.131 4.615 4.740 0.009 0.000 0.250 42 N C 0.242 175.729 175.510 -0.039 0.000 1.117 42 N CA 0.526 53.543 53.050 -0.055 0.000 0.719 42 N CB -1.249 37.212 38.487 -0.043 0.000 1.081 42 N HN 0.358 nan 8.380 nan 0.000 0.557 43 L N 0.579 121.776 121.223 -0.044 0.000 2.461 43 L HA 0.080 4.425 4.340 0.009 0.000 0.272 43 L C 1.156 178.031 176.870 0.007 0.000 1.197 43 L CA 0.099 54.933 54.840 -0.010 0.000 0.836 43 L CB 0.289 42.355 42.059 0.012 0.000 1.105 43 L HN -0.016 nan 8.230 nan 0.000 0.477 44 D N 2.490 122.898 120.400 0.013 0.000 2.741 44 D HA 0.321 4.967 4.640 0.009 0.000 0.233 44 D C -1.111 175.201 176.300 0.019 0.000 1.160 44 D CA 0.005 54.013 54.000 0.012 0.000 1.003 44 D CB 0.197 41.002 40.800 0.008 0.000 1.064 44 D HN 0.124 nan 8.370 nan 0.000 0.503 45 V N 2.208 122.137 119.914 0.024 0.000 2.623 45 V HA 0.355 4.480 4.120 0.009 0.000 0.304 45 V C -0.364 175.740 176.094 0.016 0.000 1.054 45 V CA -0.962 61.355 62.300 0.028 0.000 0.882 45 V CB 2.044 33.897 31.823 0.051 0.000 1.002 45 V HN 0.209 nan 8.190 nan 0.000 0.424 46 E N 4.726 124.928 120.200 0.002 0.000 2.151 46 E HA 0.639 4.994 4.350 0.009 0.000 0.275 46 E C -1.089 175.478 176.600 -0.056 0.000 0.936 46 E CA -0.419 55.969 56.400 -0.019 0.000 0.777 46 E CB 1.940 31.629 29.700 -0.019 0.000 1.108 46 E HN 0.519 nan 8.360 nan 0.000 0.401 47 L N 2.448 123.579 121.223 -0.153 0.000 2.307 47 L HA 0.381 4.727 4.340 0.009 0.000 0.282 47 L C 0.276 176.849 176.870 -0.496 0.000 1.051 47 L CA -0.508 54.101 54.840 -0.386 0.000 0.804 47 L CB 1.084 42.755 42.059 -0.645 0.000 1.197 47 L HN 0.537 nan 8.230 nan 0.000 0.431 48 E N 2.752 122.697 120.200 -0.425 0.000 2.158 48 E HA 0.399 4.754 4.350 0.009 0.000 0.271 48 E C -1.579 174.742 176.600 -0.465 0.000 0.911 48 E CA -0.684 55.527 56.400 -0.315 0.000 0.767 48 E CB 1.305 31.001 29.700 -0.007 0.000 1.120 48 E HN 0.248 nan 8.360 nan 0.000 0.405 49 F N 3.765 123.672 119.950 -0.072 0.000 2.422 49 F HA 0.488 5.020 4.527 0.009 0.000 0.333 49 F C -0.203 175.633 175.800 0.060 0.000 1.095 49 F CA -0.758 57.139 58.000 -0.171 0.000 1.038 49 F CB 0.931 39.628 39.000 -0.505 0.000 1.156 49 F HN 0.328 nan 8.300 nan 0.000 0.483 50 F N 3.439 123.443 119.950 0.091 0.000 2.588 50 F HA 0.418 4.950 4.527 0.009 0.000 0.314 50 F C -1.333 174.535 175.800 0.114 0.000 1.134 50 F CA -0.551 57.500 58.000 0.085 0.000 0.961 50 F CB 1.532 40.554 39.000 0.036 0.000 1.239 50 F HN 0.384 nan 8.300 nan 0.000 0.448 51 Q N 4.288 123.731 119.800 -0.596 0.000 2.356 51 Q HA 0.540 4.886 4.340 0.009 0.000 0.270 51 Q C -1.640 173.939 176.000 -0.701 0.000 1.058 51 Q CA -0.243 55.280 55.803 -0.467 0.000 0.802 51 Q CB 2.391 31.029 28.738 -0.168 0.000 1.303 51 Q HN 0.898 nan 8.270 nan 0.000 0.444 52 T N 2.090 116.393 114.554 -0.419 0.000 2.868 52 T HA 0.447 4.802 4.350 0.009 0.000 0.306 52 T C -0.330 174.386 174.700 0.027 0.000 1.224 52 T CA -0.432 61.570 62.100 -0.163 0.000 1.012 52 T CB 0.913 69.740 68.868 -0.068 0.000 1.221 52 T HN 0.576 nan 8.240 nan 0.000 0.499 53 N N 1.189 119.967 118.700 0.130 0.000 2.280 53 N HA 0.226 4.971 4.740 0.009 0.000 0.192 53 N C -0.781 174.763 175.510 0.058 0.000 1.109 53 N CA 0.139 53.191 53.050 0.003 0.000 0.855 53 N CB 0.113 38.517 38.487 -0.137 0.000 0.974 53 N HN 0.450 nan 8.380 nan 0.000 0.482 54 F N 1.147 121.221 119.950 0.206 0.000 2.405 54 F HA 0.240 4.773 4.527 0.010 0.000 0.355 54 F C 1.822 177.756 175.800 0.224 0.000 1.121 54 F CA -0.990 57.136 58.000 0.210 0.000 1.112 54 F CB 1.364 40.441 39.000 0.128 0.000 1.126 54 F HN -0.057 nan 8.300 nan 0.000 0.481 55 E N 2.702 122.989 120.200 0.145 0.000 2.114 55 E HA -0.215 4.141 4.350 0.009 0.000 0.199 55 E C 2.226 178.843 176.600 0.028 0.000 1.008 55 E CA 1.635 57.903 56.400 -0.221 0.000 0.810 55 E CB -0.094 29.217 29.700 -0.648 0.000 0.739 55 E HN 0.968 nan 8.360 nan 0.000 0.456 56 G N 0.209 109.075 108.800 0.110 0.000 2.432 56 G HA2 -0.271 3.694 3.960 0.009 0.000 0.219 56 G HA3 -0.271 3.694 3.960 0.009 0.000 0.219 56 G C 1.360 176.337 174.900 0.129 0.000 1.135 56 G CA 0.795 45.955 45.100 0.101 0.000 0.767 56 G HN 0.294 nan 8.290 nan 0.000 0.550 57 E N -0.187 120.149 120.200 0.226 0.000 2.107 57 E HA 0.010 4.365 4.350 0.009 0.000 0.191 57 E C 2.501 179.281 176.600 0.300 0.000 0.982 57 E CA 0.316 56.869 56.400 0.255 0.000 0.809 57 E CB -0.097 29.823 29.700 0.367 0.000 0.756 57 E HN 0.493 nan 8.360 nan 0.000 0.459 58 I N 0.809 121.564 120.570 0.308 0.000 2.163 58 I HA -0.314 3.861 4.170 0.009 0.000 0.243 58 I C 2.198 178.400 176.117 0.141 0.000 1.085 58 I CA 1.153 62.610 61.300 0.261 0.000 1.347 58 I CB -0.311 37.839 38.000 0.250 0.000 1.044 58 I HN 0.158 nan 8.210 nan 0.000 0.408 59 I N 0.446 121.073 120.570 0.094 0.000 2.202 59 I HA -0.281 3.894 4.170 0.009 0.000 0.242 59 I C 2.147 178.280 176.117 0.027 0.000 1.091 59 I CA 1.320 62.646 61.300 0.044 0.000 1.368 59 I CB -0.580 37.431 38.000 0.018 0.000 1.058 59 I HN 0.193 nan 8.210 nan 0.000 0.410 60 D N 1.077 121.494 120.400 0.028 0.000 2.126 60 D HA -0.227 4.419 4.640 0.009 0.000 0.190 60 D C 2.122 178.397 176.300 -0.041 0.000 1.001 60 D CA 1.467 55.462 54.000 -0.008 0.000 0.841 60 D CB -0.182 40.608 40.800 -0.015 0.000 0.949 60 D HN 0.057 nan 8.370 nan 0.000 0.446 61 K N 0.279 120.645 120.400 -0.057 0.000 2.057 61 K HA 0.019 4.345 4.320 0.009 0.000 0.206 61 K C 2.147 178.698 176.600 -0.082 0.000 1.050 61 K CA 0.488 56.691 56.287 -0.141 0.000 0.935 61 K CB -0.465 31.899 32.500 -0.227 0.000 0.715 61 K HN 0.168 nan 8.250 nan 0.000 0.439 62 I N 0.687 121.242 120.570 -0.025 0.000 2.151 62 I HA -0.395 3.780 4.170 0.009 0.000 0.243 62 I C 2.340 178.449 176.117 -0.013 0.000 1.080 62 I CA 1.523 62.812 61.300 -0.017 0.000 1.339 62 I CB -0.294 37.712 38.000 0.011 0.000 1.039 62 I HN 0.294 nan 8.210 nan 0.000 0.409 63 Q N 0.409 120.204 119.800 -0.009 0.000 2.084 63 Q HA -0.248 4.098 4.340 0.009 0.000 0.202 63 Q C 2.084 178.085 176.000 0.000 0.000 0.978 63 Q CA 1.606 57.407 55.803 -0.003 0.000 0.844 63 Q CB -0.138 28.597 28.738 -0.005 0.000 0.898 63 Q HN 0.535 nan 8.270 nan 0.000 0.426 64 E N 0.218 120.411 120.200 -0.012 0.000 2.268 64 E HA -0.143 4.212 4.350 0.009 0.000 0.195 64 E C 1.991 178.630 176.600 0.066 0.000 0.995 64 E CA 1.045 57.448 56.400 0.005 0.000 0.836 64 E CB 0.001 29.684 29.700 -0.027 0.000 0.763 64 E HN 0.255 nan 8.360 nan 0.000 0.491 65 S N -0.068 115.669 115.700 0.063 0.000 2.453 65 S HA -0.079 4.397 4.470 0.009 0.000 0.231 65 S C 1.989 176.664 174.600 0.124 0.000 1.005 65 S CA 0.520 58.815 58.200 0.158 0.000 0.949 65 S CB -0.087 63.122 63.200 0.015 0.000 0.774 65 S HN 0.053 nan 8.310 nan 0.000 0.510 66 V N 2.182 122.132 119.914 0.061 0.000 2.223 66 V HA -0.022 4.104 4.120 0.009 0.000 0.244 66 V C 2.984 179.100 176.094 0.037 0.000 1.045 66 V CA 2.020 64.346 62.300 0.042 0.000 1.000 66 V CB -1.632 30.206 31.823 0.024 0.000 0.635 66 V HN 0.640 nan 8.190 nan 0.000 0.445 67 G N 0.139 108.954 108.800 0.025 0.000 2.470 67 G HA2 -0.168 3.797 3.960 0.009 0.000 0.220 67 G HA3 -0.168 3.797 3.960 0.009 0.000 0.220 67 G C 1.031 175.932 174.900 0.002 0.000 1.121 67 G CA 1.035 46.141 45.100 0.010 0.000 0.766 67 G HN 0.654 nan 8.290 nan 0.000 0.553 68 S N 0.549 116.258 115.700 0.015 0.000 2.671 68 S HA 0.266 4.742 4.470 0.009 0.000 0.272 68 S C 0.614 175.178 174.600 -0.060 0.000 1.174 68 S CA 0.186 58.360 58.200 -0.043 0.000 1.004 68 S CB 1.211 64.363 63.200 -0.080 0.000 1.077 68 S HN 0.224 nan 8.310 nan 0.000 0.553 69 D N -0.623 119.677 120.400 -0.167 0.000 2.676 69 D HA 0.071 4.717 4.640 0.009 0.000 0.239 69 D C -0.841 175.343 176.300 -0.193 0.000 1.213 69 D CA -0.192 53.716 54.000 -0.154 0.000 0.835 69 D CB -1.045 39.650 40.800 -0.176 0.000 1.009 69 D HN 0.576 nan 8.370 nan 0.000 0.479 70 Y N 0.993 121.277 120.300 -0.026 0.000 2.350 70 Y HA 0.131 4.686 4.550 0.010 0.000 0.340 70 Y C 1.612 177.503 175.900 -0.016 0.000 1.006 70 Y CA -0.706 57.378 58.100 -0.027 0.000 1.166 70 Y CB 1.474 39.914 38.460 -0.032 0.000 1.168 70 Y HN -0.089 nan 8.280 nan 0.000 0.502 71 E N 2.537 122.844 120.200 0.178 0.000 2.170 71 E HA 0.119 4.474 4.350 0.009 0.000 0.191 71 E C 0.759 177.404 176.600 0.076 0.000 0.981 71 E CA 0.423 56.880 56.400 0.095 0.000 0.830 71 E CB 0.514 30.255 29.700 0.068 0.000 0.775 71 E HN 0.839 nan 8.360 nan 0.000 0.470 72 G N 0.401 109.245 108.800 0.072 0.000 2.576 72 G HA2 0.561 4.526 3.960 0.009 0.000 0.290 72 G HA3 0.561 4.526 3.960 0.009 0.000 0.290 72 G C -1.488 173.408 174.900 -0.007 0.000 1.442 72 G CA -0.797 44.322 45.100 0.032 0.000 0.792 72 G HN -0.033 nan 8.290 nan 0.000 0.491 73 I N 0.395 120.956 120.570 -0.015 0.000 2.498 73 I HA 0.461 4.636 4.170 0.009 0.000 0.290 73 I C -0.627 175.487 176.117 -0.004 0.000 1.032 73 I CA -0.747 60.532 61.300 -0.035 0.000 1.073 73 I CB 2.346 40.323 38.000 -0.039 0.000 1.251 73 I HN 0.222 nan 8.210 nan 0.000 0.426 74 I N 6.844 127.422 120.570 0.013 0.000 2.354 74 I HA 0.496 4.672 4.170 0.009 0.000 0.292 74 I C -0.642 175.517 176.117 0.069 0.000 0.989 74 I CA -0.463 60.861 61.300 0.041 0.000 1.188 74 I CB 1.839 39.893 38.000 0.089 0.000 1.342 74 I HN 0.440 nan 8.210 nan 0.000 0.457 75 I N 6.641 127.229 120.570 0.030 0.000 2.569 75 I HA 0.399 4.575 4.170 0.009 0.000 0.290 75 I C -1.351 174.752 176.117 -0.024 0.000 1.088 75 I CA -0.476 60.852 61.300 0.047 0.000 1.047 75 I CB 1.816 39.842 38.000 0.044 0.000 1.237 75 I HN 0.499 nan 8.210 nan 0.000 0.421 76 N N 8.674 127.393 118.700 0.032 0.000 2.564 76 N HA 0.475 5.221 4.740 0.009 0.000 0.248 76 N C -2.431 173.089 175.510 0.017 0.000 0.986 76 N CA -2.378 50.638 53.050 -0.057 0.000 0.921 76 N CB 1.890 40.403 38.487 0.043 0.000 1.136 76 N HN 0.281 nan 8.380 nan 0.000 0.509 77 P HA 0.158 nan 4.420 nan 0.000 0.241 77 P C 0.735 178.044 177.300 0.016 0.000 1.191 77 P CA 0.385 63.538 63.100 0.087 0.000 0.771 77 P CB 0.019 31.801 31.700 0.136 0.000 0.929 78 G N 0.852 109.662 108.800 0.018 0.000 2.582 78 G HA2 -0.342 3.623 3.960 0.009 0.000 0.288 78 G HA3 -0.342 3.623 3.960 0.009 0.000 0.288 78 G C 1.269 176.113 174.900 -0.095 0.000 1.247 78 G CA 0.272 45.359 45.100 -0.020 0.000 0.972 78 G HN 0.311 nan 8.290 nan 0.000 0.557 79 A N -1.379 121.352 122.820 -0.147 0.000 2.131 79 A HA 0.216 4.542 4.320 0.009 0.000 0.220 79 A C 2.096 179.683 177.584 0.005 0.000 1.158 79 A CA 2.481 54.499 52.037 -0.031 0.000 0.665 79 A CB -0.466 18.531 19.000 -0.005 0.000 0.795 79 A HN 0.840 nan 8.150 nan 0.000 0.460 80 F N 0.690 120.625 119.950 -0.025 0.000 2.604 80 F HA -0.036 4.495 4.527 0.007 0.000 0.298 80 F C 2.435 178.216 175.800 -0.032 0.000 1.131 80 F CA 0.496 58.496 58.000 -0.000 0.000 1.457 80 F CB -1.037 37.978 39.000 0.024 0.000 1.095 80 F HN 0.157 nan 8.300 nan 0.000 0.574 81 S N -0.894 114.784 115.700 -0.037 0.000 2.399 81 S HA -0.184 4.292 4.470 0.009 0.000 0.231 81 S C 1.646 176.229 174.600 -0.029 0.000 1.022 81 S CA 1.371 59.525 58.200 -0.077 0.000 0.983 81 S CB -0.446 62.629 63.200 -0.208 0.000 0.803 81 S HN 0.480 nan 8.310 nan 0.000 0.480 82 H N 0.595 119.799 119.070 0.223 0.000 2.525 82 H HA 0.156 4.718 4.556 0.010 0.000 0.275 82 H C 2.277 177.767 175.328 0.270 0.000 0.984 82 H CA 1.600 57.738 56.048 0.149 0.000 1.264 82 H CB -0.373 29.479 29.762 0.150 0.000 1.432 82 H HN 0.621 nan 8.280 nan 0.000 0.549 83 T N -3.115 111.696 114.554 0.429 0.000 2.955 83 T HA 0.091 4.446 4.350 0.009 0.000 0.251 83 T C 1.134 175.996 174.700 0.270 0.000 1.002 83 T CA -0.054 62.282 62.100 0.394 0.000 0.970 83 T CB -0.053 68.977 68.868 0.269 0.000 1.091 83 T HN 0.062 nan 8.240 nan 0.000 0.495 84 S N 1.102 116.938 115.700 0.228 0.000 2.835 84 S HA 0.416 4.891 4.470 0.009 0.000 0.286 84 S C 1.090 175.646 174.600 -0.074 0.000 1.194 84 S CA -0.733 57.475 58.200 0.014 0.000 1.031 84 S CB -0.888 62.288 63.200 -0.039 0.000 1.216 84 S HN 0.423 nan 8.310 nan 0.000 0.502 85 I N 3.676 124.077 120.570 -0.281 0.000 2.286 85 I HA -0.163 4.012 4.170 0.009 0.000 0.248 85 I C 2.704 178.733 176.117 -0.146 0.000 1.115 85 I CA 1.326 62.426 61.300 -0.334 0.000 1.392 85 I CB -0.438 37.314 38.000 -0.414 0.000 1.065 85 I HN 0.709 nan 8.210 nan 0.000 0.418 86 A N 1.153 123.899 122.820 -0.122 0.000 1.883 86 A HA -0.197 4.129 4.320 0.009 0.000 0.217 86 A C 2.309 179.864 177.584 -0.048 0.000 1.186 86 A CA 1.716 53.704 52.037 -0.082 0.000 0.624 86 A CB -0.847 18.098 19.000 -0.091 0.000 0.822 86 A HN 0.402 nan 8.150 nan 0.000 0.444 87 I N -0.403 120.145 120.570 -0.037 0.000 2.315 87 I HA -0.231 3.945 4.170 0.009 0.000 0.248 87 I C 2.949 179.083 176.117 0.029 0.000 1.117 87 I CA 0.840 62.146 61.300 0.010 0.000 1.404 87 I CB -0.327 37.700 38.000 0.046 0.000 1.071 87 I HN 0.357 nan 8.210 nan 0.000 0.419 88 A N 0.729 123.568 122.820 0.032 0.000 1.883 88 A HA -0.271 4.055 4.320 0.009 0.000 0.217 88 A C 1.954 179.553 177.584 0.024 0.000 1.186 88 A CA 2.285 54.352 52.037 0.050 0.000 0.624 88 A CB -0.637 18.405 19.000 0.070 0.000 0.822 88 A HN 0.336 nan 8.150 nan 0.000 0.444 89 D N -0.098 120.300 120.400 -0.003 0.000 2.097 89 D HA -0.037 4.609 4.640 0.009 0.000 0.195 89 D C 2.291 178.594 176.300 0.004 0.000 0.989 89 D CA 1.554 55.551 54.000 -0.004 0.000 0.827 89 D CB -0.549 40.239 40.800 -0.021 0.000 0.966 89 D HN 0.413 nan 8.370 nan 0.000 0.456 90 A N 0.782 123.605 122.820 0.004 0.000 1.892 90 A HA -0.198 4.128 4.320 0.009 0.000 0.218 90 A C 2.389 179.983 177.584 0.017 0.000 1.188 90 A CA 1.214 53.257 52.037 0.010 0.000 0.631 90 A CB -0.873 18.134 19.000 0.013 0.000 0.822 90 A HN 0.234 nan 8.150 nan 0.000 0.447 91 I N -1.301 119.284 120.570 0.025 0.000 2.226 91 I HA -0.301 3.875 4.170 0.009 0.000 0.245 91 I C 2.727 178.859 176.117 0.025 0.000 1.100 91 I CA 1.705 63.022 61.300 0.028 0.000 1.374 91 I CB -0.230 37.794 38.000 0.039 0.000 1.057 91 I HN 0.353 nan 8.210 nan 0.000 0.413 92 M N 0.179 119.793 119.600 0.024 0.000 2.229 92 M HA -0.155 4.331 4.480 0.009 0.000 0.264 92 M C 1.697 178.008 176.300 0.018 0.000 1.063 92 M CA 1.530 56.843 55.300 0.022 0.000 1.114 92 M CB -0.023 32.590 32.600 0.021 0.000 1.387 92 M HN 0.274 nan 8.290 nan 0.000 0.420 93 L N -2.973 118.259 121.223 0.015 0.000 2.611 93 L HA 0.437 4.783 4.340 0.009 0.000 0.229 93 L C 1.820 178.699 176.870 0.015 0.000 1.137 93 L CA 0.449 55.297 54.840 0.013 0.000 0.901 93 L CB -1.312 40.752 42.059 0.009 0.000 1.098 93 L HN -0.017 nan 8.230 nan 0.000 0.456 94 A N 0.796 123.626 122.820 0.017 0.000 2.119 94 A HA 0.294 4.619 4.320 0.009 0.000 0.217 94 A C 1.915 179.512 177.584 0.022 0.000 1.153 94 A CA 0.564 52.612 52.037 0.018 0.000 0.692 94 A CB -1.239 17.770 19.000 0.016 0.000 0.799 94 A HN 0.792 nan 8.150 nan 0.000 0.458 95 G N 0.255 109.068 108.800 0.021 0.000 2.421 95 G HA2 -0.287 3.678 3.960 0.009 0.000 0.300 95 G HA3 -0.287 3.678 3.960 0.009 0.000 0.300 95 G C 0.047 174.963 174.900 0.028 0.000 0.974 95 G CA 1.184 46.298 45.100 0.023 0.000 1.062 95 G HN 1.220 nan 8.290 nan 0.000 0.514 96 K N -1.978 118.438 120.400 0.027 0.000 2.625 96 K HA 0.560 4.885 4.320 0.009 0.000 0.284 96 K C -3.441 173.174 176.600 0.025 0.000 0.984 96 K CA -2.166 54.140 56.287 0.030 0.000 0.865 96 K CB 0.897 33.420 32.500 0.038 0.000 1.468 96 K HN -0.100 nan 8.250 nan 0.000 0.407 97 P HA 0.078 nan 4.420 nan 0.000 0.263 97 P C -0.989 176.320 177.300 0.015 0.000 1.195 97 P CA -0.355 62.757 63.100 0.020 0.000 0.762 97 P CB 0.619 32.331 31.700 0.021 0.000 0.799 98 V N 5.339 125.261 119.914 0.014 0.000 2.540 98 V HA 0.451 4.577 4.120 0.009 0.000 0.302 98 V C 0.208 176.305 176.094 0.005 0.000 1.035 98 V CA -0.513 61.793 62.300 0.010 0.000 0.873 98 V CB 1.816 33.648 31.823 0.015 0.000 0.992 98 V HN 0.376 nan 8.190 nan 0.000 0.428 99 I N 3.290 123.857 120.570 -0.004 0.000 2.406 99 I HA 0.447 4.622 4.170 0.009 0.000 0.290 99 I C -0.047 176.043 176.117 -0.046 0.000 0.999 99 I CA -0.395 60.894 61.300 -0.020 0.000 1.124 99 I CB 2.041 40.026 38.000 -0.026 0.000 1.289 99 I HN 0.688 nan 8.210 nan 0.000 0.441 100 E N 5.765 125.930 120.200 -0.058 0.000 2.227 100 E HA 0.537 4.892 4.350 0.009 0.000 0.282 100 E C -1.499 174.965 176.600 -0.227 0.000 1.015 100 E CA -0.549 55.774 56.400 -0.128 0.000 0.823 100 E CB 1.562 31.220 29.700 -0.071 0.000 1.081 100 E HN 0.342 nan 8.360 nan 0.000 0.396 101 V N 5.058 124.738 119.914 -0.391 0.000 2.628 101 V HA 0.350 4.476 4.120 0.009 0.000 0.306 101 V C -0.663 175.035 176.094 -0.661 0.000 1.045 101 V CA -0.795 61.213 62.300 -0.486 0.000 0.905 101 V CB 1.801 33.163 31.823 -0.769 0.000 0.997 101 V HN 0.707 nan 8.190 nan 0.000 0.436 102 H N 4.538 123.543 119.070 -0.108 0.000 2.689 102 H HA 0.433 4.995 4.556 0.011 0.000 0.346 102 H C 0.506 175.829 175.328 -0.008 0.000 1.037 102 H CA -0.570 55.463 56.048 -0.024 0.000 1.234 102 H CB 2.357 32.128 29.762 0.015 0.000 1.572 102 H HN 0.453 nan 8.280 nan 0.000 0.524 103 L N 1.451 122.776 121.223 0.169 0.000 1.989 103 L HA -0.138 4.207 4.340 0.009 0.000 0.211 103 L C 1.457 178.364 176.870 0.062 0.000 1.071 103 L CA 1.695 56.627 54.840 0.154 0.000 0.749 103 L CB -0.281 41.920 42.059 0.237 0.000 0.890 103 L HN 0.584 nan 8.230 nan 0.000 0.431 104 T N -3.010 111.558 114.554 0.023 0.000 2.934 104 T HA 0.160 4.516 4.350 0.009 0.000 0.283 104 T C 0.168 174.810 174.700 -0.097 0.000 1.005 104 T CA -0.826 61.209 62.100 -0.109 0.000 1.041 104 T CB 1.236 69.956 68.868 -0.248 0.000 1.042 104 T HN -0.022 nan 8.240 nan 0.000 0.505 105 N N 1.594 120.201 118.700 -0.156 0.000 2.466 105 N HA 0.068 4.814 4.740 0.009 0.000 0.263 105 N C 1.304 176.716 175.510 -0.165 0.000 1.178 105 N CA -0.876 52.078 53.050 -0.160 0.000 0.983 105 N CB -0.444 37.932 38.487 -0.185 0.000 1.331 105 N HN 0.753 nan 8.380 nan 0.000 0.500 106 I N 0.037 120.502 120.570 -0.175 0.000 2.916 106 I HA -0.147 4.029 4.170 0.009 0.000 0.267 106 I C 1.322 177.321 176.117 -0.196 0.000 1.263 106 I CA 0.670 61.844 61.300 -0.209 0.000 1.471 106 I CB -0.003 37.837 38.000 -0.267 0.000 1.089 106 I HN 0.289 nan 8.210 nan 0.000 0.468 107 Q N 2.107 121.813 119.800 -0.157 0.000 2.226 107 Q HA -0.047 4.299 4.340 0.009 0.000 0.204 107 Q C 2.019 177.930 176.000 -0.148 0.000 0.975 107 Q CA 1.691 57.411 55.803 -0.138 0.000 0.866 107 Q CB -0.105 28.568 28.738 -0.108 0.000 0.915 107 Q HN 0.754 nan 8.270 nan 0.000 0.440 108 A N 0.573 123.299 122.820 -0.157 0.000 2.460 108 A HA 0.189 4.515 4.320 0.009 0.000 0.258 108 A C 0.583 178.063 177.584 -0.173 0.000 1.300 108 A CA -0.222 51.725 52.037 -0.150 0.000 0.913 108 A CB 0.171 19.088 19.000 -0.139 0.000 1.031 108 A HN 0.052 nan 8.150 nan 0.000 0.512 109 R N -0.328 120.043 120.500 -0.214 0.000 3.173 109 R HA 0.457 4.802 4.340 0.009 0.000 0.225 109 R C -0.618 175.492 176.300 -0.317 0.000 1.587 109 R CA -1.016 54.931 56.100 -0.255 0.000 1.033 109 R CB 0.190 30.325 30.300 -0.275 0.000 1.804 109 R HN 0.274 nan 8.270 nan 0.000 0.526 110 E N 1.292 121.226 120.200 -0.444 0.000 2.492 110 E HA -0.167 4.189 4.350 0.009 0.000 0.266 110 E C 0.627 176.895 176.600 -0.553 0.000 1.047 110 E CA 0.283 56.335 56.400 -0.580 0.000 0.968 110 E CB 0.361 29.416 29.700 -1.076 0.000 0.960 110 E HN 0.441 nan 8.360 nan 0.000 0.452 111 E N 1.647 121.630 120.200 -0.361 0.000 2.070 111 E HA -0.238 4.118 4.350 0.009 0.000 0.197 111 E C 1.384 177.851 176.600 -0.222 0.000 1.004 111 E CA 1.762 58.031 56.400 -0.220 0.000 0.805 111 E CB -0.262 29.385 29.700 -0.088 0.000 0.744 111 E HN 0.657 nan 8.360 nan 0.000 0.451 112 F N -0.703 119.170 119.950 -0.128 0.000 2.583 112 F HA 0.078 4.606 4.527 0.002 0.000 0.297 112 F C 1.636 177.247 175.800 -0.315 0.000 1.131 112 F CA 0.723 58.636 58.000 -0.144 0.000 1.467 112 F CB -0.303 38.650 39.000 -0.078 0.000 1.097 112 F HN -0.102 nan 8.300 nan 0.000 0.586 113 R N 0.255 120.392 120.500 -0.605 0.000 2.365 113 R HA 0.164 4.510 4.340 0.009 0.000 0.223 113 R C 1.730 177.681 176.300 -0.580 0.000 0.899 113 R CA -0.006 55.523 56.100 -0.952 0.000 1.059 113 R CB 0.068 29.915 30.300 -0.755 0.000 1.086 113 R HN 0.304 nan 8.270 nan 0.000 0.522 114 K N 0.751 120.948 120.400 -0.339 0.000 2.076 114 K HA -0.054 4.272 4.320 0.009 0.000 0.204 114 K C 0.716 177.243 176.600 -0.121 0.000 1.051 114 K CA 0.533 56.700 56.287 -0.201 0.000 0.949 114 K CB -0.175 32.225 32.500 -0.165 0.000 0.726 114 K HN -0.029 nan 8.250 nan 0.000 0.443 115 N N 1.277 119.910 118.700 -0.112 0.000 2.454 115 N HA -0.074 4.672 4.740 0.009 0.000 0.260 115 N C -1.272 174.239 175.510 0.002 0.000 1.218 115 N CA 0.359 53.343 53.050 -0.110 0.000 0.904 115 N CB 0.721 39.089 38.487 -0.199 0.000 1.065 115 N HN -0.123 nan 8.380 nan 0.000 0.462 116 S N 3.525 119.203 115.700 -0.036 0.000 2.745 116 S HA 0.279 4.754 4.470 0.009 0.000 0.283 116 S C 0.233 174.845 174.600 0.019 0.000 1.170 116 S CA -0.647 57.578 58.200 0.042 0.000 1.119 116 S CB -0.163 63.103 63.200 0.110 0.000 1.035 116 S HN 0.550 nan 8.310 nan 0.000 0.483 117 Y N 2.795 123.156 120.300 0.102 0.000 2.128 117 Y HA -0.179 4.375 4.550 0.006 0.000 0.284 117 Y C 3.070 179.009 175.900 0.066 0.000 1.154 117 Y CA 2.196 60.341 58.100 0.075 0.000 1.149 117 Y CB -1.059 37.442 38.460 0.068 0.000 0.976 117 Y HN 0.783 nan 8.280 nan 0.000 0.505 118 T N -3.072 111.634 114.554 0.253 0.000 2.746 118 T HA -0.153 4.203 4.350 0.009 0.000 0.267 118 T C 2.363 177.139 174.700 0.126 0.000 1.039 118 T CA 1.360 63.558 62.100 0.163 0.000 1.142 118 T CB -1.244 67.710 68.868 0.143 0.000 0.866 118 T HN 0.364 nan 8.240 nan 0.000 0.444 119 G N 1.290 110.170 108.800 0.133 0.000 2.422 119 G HA2 0.049 4.014 3.960 0.009 0.000 0.218 119 G HA3 0.049 4.014 3.960 0.009 0.000 0.218 119 G C 1.915 176.866 174.900 0.085 0.000 1.146 119 G CA 0.840 46.007 45.100 0.113 0.000 0.769 119 G HN 0.783 nan 8.290 nan 0.000 0.547 120 A N 0.905 123.779 122.820 0.089 0.000 1.969 120 A HA 0.351 4.676 4.320 0.009 0.000 0.218 120 A C 2.674 180.301 177.584 0.072 0.000 1.169 120 A CA 1.984 54.066 52.037 0.075 0.000 0.635 120 A CB -0.467 18.583 19.000 0.085 0.000 0.810 120 A HN 0.732 nan 8.150 nan 0.000 0.445 121 A N -1.497 121.372 122.820 0.082 0.000 2.119 121 A HA 0.179 4.505 4.320 0.009 0.000 0.216 121 A C 1.126 178.739 177.584 0.049 0.000 1.152 121 A CA 0.560 52.635 52.037 0.064 0.000 0.708 121 A CB -0.725 18.315 19.000 0.068 0.000 0.805 121 A HN 0.499 nan 8.150 nan 0.000 0.460 122 C N -1.186 118.144 119.300 0.049 0.000 2.520 122 C HA 0.489 4.955 4.460 0.009 0.000 0.376 122 C C 2.319 177.326 174.990 0.029 0.000 1.268 122 C CA -0.084 58.955 59.018 0.035 0.000 2.414 122 C CB 0.653 28.412 27.740 0.032 0.000 2.521 122 C HN 0.598 nan 8.230 nan 0.000 0.618 123 G N 0.766 109.578 108.800 0.020 0.000 2.422 123 G HA2 0.365 4.330 3.960 0.009 0.000 0.218 123 G HA3 0.365 4.330 3.960 0.009 0.000 0.218 123 G C 0.592 175.501 174.900 0.015 0.000 1.146 123 G CA 1.108 46.217 45.100 0.016 0.000 0.769 123 G HN 1.113 nan 8.290 nan 0.000 0.547 124 G N -2.213 106.596 108.800 0.014 0.000 2.660 124 G HA2 0.524 4.490 3.960 0.009 0.000 0.290 124 G HA3 0.524 4.490 3.960 0.009 0.000 0.290 124 G C -2.110 172.800 174.900 0.016 0.000 1.432 124 G CA -0.319 44.789 45.100 0.014 0.000 0.807 124 G HN 0.505 nan 8.290 nan 0.000 0.485 125 V N 0.310 120.241 119.914 0.028 0.000 2.808 125 V HA 0.598 4.724 4.120 0.009 0.000 0.308 125 V C -0.736 175.394 176.094 0.061 0.000 1.099 125 V CA -0.563 61.765 62.300 0.047 0.000 0.920 125 V CB 1.848 33.725 31.823 0.090 0.000 1.014 125 V HN 0.701 nan 8.190 nan 0.000 0.425 126 I N 5.521 126.125 120.570 0.056 0.000 2.466 126 I HA 0.671 4.846 4.170 0.009 0.000 0.289 126 I C -0.369 175.848 176.117 0.166 0.000 1.026 126 I CA -0.395 60.968 61.300 0.106 0.000 1.078 126 I CB 1.763 39.766 38.000 0.004 0.000 1.249 126 I HN 0.733 nan 8.210 nan 0.000 0.429 127 M N 3.810 123.546 119.600 0.227 0.000 2.433 127 M HA 0.790 5.276 4.480 0.009 0.000 0.290 127 M C 0.195 176.462 176.300 -0.054 0.000 1.173 127 M CA -0.402 54.985 55.300 0.145 0.000 0.905 127 M CB 2.339 35.002 32.600 0.105 0.000 1.692 127 M HN 0.701 nan 8.290 nan 0.000 0.462 128 G N 1.718 110.464 108.800 -0.091 0.000 2.144 128 G HA2 -0.205 3.760 3.960 0.009 0.000 0.218 128 G HA3 -0.205 3.760 3.960 0.009 0.000 0.218 128 G C -0.398 174.266 174.900 -0.392 0.000 0.988 128 G CA 0.210 45.137 45.100 -0.288 0.000 0.659 128 G HN 0.747 nan 8.290 nan 0.000 0.522 129 F N 1.513 121.453 119.950 -0.016 0.000 2.647 129 F HA 0.473 5.006 4.527 0.010 0.000 0.300 129 F C 1.861 177.664 175.800 0.005 0.000 1.106 129 F CA 0.556 58.548 58.000 -0.013 0.000 1.313 129 F CB 0.498 39.484 39.000 -0.024 0.000 1.007 129 F HN 0.678 nan 8.300 nan 0.000 0.536 130 G N 1.700 110.582 108.800 0.137 0.000 2.598 130 G HA2 -0.309 3.656 3.960 0.009 0.000 0.269 130 G HA3 -0.309 3.656 3.960 0.009 0.000 0.269 130 G C -1.700 173.313 174.900 0.189 0.000 1.289 130 G CA -0.239 44.939 45.100 0.130 0.000 0.926 130 G HN 0.189 nan 8.290 nan 0.000 0.567 131 P HA -0.028 nan 4.420 nan 0.000 0.219 131 P C 2.204 179.636 177.300 0.221 0.000 1.146 131 P CA 1.283 64.522 63.100 0.231 0.000 0.808 131 P CB -0.042 31.708 31.700 0.084 0.000 0.779 132 L N 0.026 121.327 121.223 0.131 0.000 2.129 132 L HA -0.113 4.232 4.340 0.009 0.000 0.212 132 L C 2.191 179.059 176.870 -0.003 0.000 1.087 132 L CA 2.346 57.218 54.840 0.053 0.000 0.757 132 L CB -1.645 40.446 42.059 0.054 0.000 0.896 132 L HN -0.024 nan 8.230 nan 0.000 0.434 133 G N -1.570 107.263 108.800 0.056 0.000 2.475 133 G HA2 -0.344 3.621 3.960 0.009 0.000 0.220 133 G HA3 -0.344 3.621 3.960 0.009 0.000 0.220 133 G C 1.337 176.139 174.900 -0.162 0.000 1.125 133 G CA 1.200 46.261 45.100 -0.066 0.000 0.755 133 G HN 0.541 nan 8.290 nan 0.000 0.565 134 Y N 1.033 121.300 120.300 -0.054 0.000 2.224 134 Y HA -0.077 4.479 4.550 0.010 0.000 0.289 134 Y C 2.816 178.622 175.900 -0.156 0.000 1.146 134 Y CA 1.332 59.397 58.100 -0.057 0.000 1.182 134 Y CB -0.107 38.356 38.460 0.006 0.000 0.983 134 Y HN 0.123 nan 8.280 nan 0.000 0.524 135 N N -0.308 118.312 118.700 -0.134 0.000 2.270 135 N HA -0.120 4.625 4.740 0.009 0.000 0.181 135 N C 1.706 176.872 175.510 -0.574 0.000 1.016 135 N CA 1.294 54.004 53.050 -0.568 0.000 0.870 135 N CB -0.375 37.614 38.487 -0.830 0.000 0.979 135 N HN 0.399 nan 8.380 nan 0.000 0.431 136 M N 0.380 119.768 119.600 -0.355 0.000 2.159 136 M HA -0.074 4.411 4.480 0.009 0.000 0.263 136 M C 2.161 178.348 176.300 -0.189 0.000 1.063 136 M CA 1.426 56.557 55.300 -0.281 0.000 1.110 136 M CB -0.207 32.200 32.600 -0.321 0.000 1.374 136 M HN 0.127 nan 8.290 nan 0.000 0.411 137 A N 0.437 123.162 122.820 -0.158 0.000 1.898 137 A HA -0.093 4.232 4.320 0.009 0.000 0.216 137 A C 2.130 179.686 177.584 -0.046 0.000 1.181 137 A CA 1.232 53.214 52.037 -0.091 0.000 0.620 137 A CB -0.860 18.091 19.000 -0.082 0.000 0.819 137 A HN 0.419 nan 8.150 nan 0.000 0.442 138 L N -0.966 120.225 121.223 -0.052 0.000 1.989 138 L HA -0.273 4.072 4.340 0.009 0.000 0.211 138 L C 2.869 179.785 176.870 0.077 0.000 1.071 138 L CA 2.129 56.984 54.840 0.024 0.000 0.749 138 L CB -0.446 41.641 42.059 0.048 0.000 0.890 138 L HN 0.648 nan 8.230 nan 0.000 0.431 139 M N -0.354 119.272 119.600 0.044 0.000 2.089 139 M HA -0.287 4.199 4.480 0.009 0.000 0.257 139 M C 2.264 178.603 176.300 0.065 0.000 1.071 139 M CA 2.438 57.818 55.300 0.133 0.000 1.096 139 M CB -0.214 32.450 32.600 0.107 0.000 1.330 139 M HN 0.258 nan 8.290 nan 0.000 0.403 140 A N 0.139 122.966 122.820 0.012 0.000 1.898 140 A HA -0.181 4.145 4.320 0.009 0.000 0.216 140 A C 2.075 179.670 177.584 0.019 0.000 1.181 140 A CA 1.825 53.866 52.037 0.006 0.000 0.620 140 A CB -0.726 18.262 19.000 -0.019 0.000 0.819 140 A HN 0.685 nan 8.150 nan 0.000 0.442 141 M N 0.005 119.619 119.600 0.024 0.000 2.065 141 M HA -0.113 4.372 4.480 0.009 0.000 0.259 141 M C 1.941 178.267 176.300 0.044 0.000 1.069 141 M CA 1.947 57.266 55.300 0.032 0.000 1.110 141 M CB -0.794 31.828 32.600 0.036 0.000 1.328 141 M HN 0.111 nan 8.290 nan 0.000 0.405 142 V N 1.036 120.987 119.914 0.061 0.000 2.324 142 V HA -0.326 3.799 4.120 0.009 0.000 0.250 142 V C 2.331 178.455 176.094 0.049 0.000 1.060 142 V CA 2.170 64.508 62.300 0.063 0.000 1.042 142 V CB -1.046 30.829 31.823 0.087 0.000 0.650 142 V HN 0.561 nan 8.190 nan 0.000 0.450 143 N N -0.291 118.437 118.700 0.046 0.000 2.188 143 N HA -0.059 4.687 4.740 0.009 0.000 0.184 143 N C 1.830 177.357 175.510 0.028 0.000 1.018 143 N CA 1.538 54.608 53.050 0.035 0.000 0.858 143 N CB -0.074 38.431 38.487 0.029 0.000 0.989 143 N HN 0.427 nan 8.380 nan 0.000 0.426 144 I N 1.194 121.779 120.570 0.026 0.000 2.252 144 I HA -0.209 3.966 4.170 0.009 0.000 0.245 144 I C 2.189 178.324 176.117 0.030 0.000 1.102 144 I CA 0.736 62.049 61.300 0.022 0.000 1.385 144 I CB -0.066 37.945 38.000 0.018 0.000 1.064 144 I HN 0.068 nan 8.210 nan 0.000 0.414 145 L N 0.233 121.477 121.223 0.035 0.000 2.044 145 L HA -0.150 4.195 4.340 0.009 0.000 0.205 145 L C 2.895 179.790 176.870 0.042 0.000 1.075 145 L CA 1.205 56.069 54.840 0.039 0.000 0.747 145 L CB -0.794 41.289 42.059 0.040 0.000 0.903 145 L HN 0.217 nan 8.230 nan 0.000 0.435 146 A N 0.044 122.888 122.820 0.039 0.000 1.903 146 A HA -0.318 4.008 4.320 0.009 0.000 0.219 146 A C 2.218 179.831 177.584 0.048 0.000 1.191 146 A CA 2.351 54.411 52.037 0.039 0.000 0.638 146 A CB -0.611 18.410 19.000 0.035 0.000 0.823 146 A HN 0.486 nan 8.150 nan 0.000 0.451 147 E N -1.288 118.939 120.200 0.045 0.000 2.208 147 E HA -0.048 4.308 4.350 0.009 0.000 0.193 147 E C 2.022 178.669 176.600 0.079 0.000 0.988 147 E CA 0.697 57.127 56.400 0.051 0.000 0.828 147 E CB -0.129 29.585 29.700 0.024 0.000 0.763 147 E HN 0.677 nan 8.360 nan 0.000 0.478 148 M N 0.024 119.668 119.600 0.073 0.000 2.156 148 M HA -0.124 4.361 4.480 0.009 0.000 0.264 148 M C 1.890 178.266 176.300 0.126 0.000 1.067 148 M CA 1.461 56.821 55.300 0.101 0.000 1.131 148 M CB 0.119 32.761 32.600 0.071 0.000 1.368 148 M HN -0.060 nan 8.290 nan 0.000 0.416 149 K N -0.189 120.263 120.400 0.087 0.000 2.243 149 K HA 0.096 4.421 4.320 0.009 0.000 0.201 149 K C 2.021 178.662 176.600 0.068 0.000 1.051 149 K CA 0.861 57.187 56.287 0.065 0.000 0.970 149 K CB -0.104 32.422 32.500 0.042 0.000 0.755 149 K HN 0.219 nan 8.250 nan 0.000 0.465 150 A N 1.563 124.437 122.820 0.089 0.000 1.865 150 A HA -0.204 4.122 4.320 0.009 0.000 0.217 150 A C 2.001 179.664 177.584 0.130 0.000 1.191 150 A CA 1.333 53.425 52.037 0.093 0.000 0.623 150 A CB -0.867 18.190 19.000 0.095 0.000 0.826 150 A HN 0.360 nan 8.150 nan 0.000 0.444 151 F N 0.485 120.438 119.950 0.006 0.000 2.134 151 F HA -0.252 4.280 4.527 0.010 0.000 0.299 151 F C 2.628 178.431 175.800 0.005 0.000 1.097 151 F CA 2.032 60.035 58.000 0.005 0.000 1.264 151 F CB -0.121 38.883 39.000 0.006 0.000 1.001 151 F HN 0.422 nan 8.300 nan 0.000 0.479 152 Q N 1.221 120.986 119.800 -0.059 0.000 2.028 152 Q HA -0.267 4.078 4.340 0.009 0.000 0.213 152 Q C 0.487 176.379 176.000 -0.180 0.000 1.017 152 Q CA 2.032 57.753 55.803 -0.137 0.000 0.875 152 Q CB -0.601 28.118 28.738 -0.031 0.000 0.962 152 Q HN 0.559 nan 8.270 nan 0.000 0.413 153 E N 0.000 120.139 120.200 -0.101 0.000 2.725 153 E HA 0.000 4.355 4.350 0.009 0.000 0.291 153 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 153 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440