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_C 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 4.192 124.613 120.400 0.035 0.000 2.227 2 K HA 0.563 4.886 4.320 0.005 0.000 0.280 2 K C -0.761 175.959 176.600 0.201 0.000 1.041 2 K CA -0.552 55.798 56.287 0.105 0.000 0.905 2 K CB 1.328 33.851 32.500 0.038 0.000 1.068 2 K HN 0.469 nan 8.250 nan 0.000 0.470 3 I N 4.343 124.978 120.570 0.108 0.000 2.378 3 I HA 0.202 4.375 4.170 0.005 0.000 0.291 3 I C -0.345 175.706 176.117 -0.109 0.000 0.992 3 I CA -1.151 60.161 61.300 0.020 0.000 1.154 3 I CB 1.080 39.077 38.000 -0.006 0.000 1.315 3 I HN 0.422 nan 8.210 nan 0.000 0.448 4 L N 8.339 129.410 121.223 -0.254 0.000 2.265 4 L HA 0.450 4.793 4.340 0.005 0.000 0.288 4 L C -0.502 176.262 176.870 -0.177 0.000 1.058 4 L CA -0.123 54.482 54.840 -0.392 0.000 0.809 4 L CB 1.236 42.877 42.059 -0.696 0.000 1.179 4 L HN 0.295 nan 8.230 nan 0.000 0.429 5 V N 7.388 127.225 119.914 -0.128 0.000 2.328 5 V HA 0.412 4.535 4.120 0.005 0.000 0.278 5 V C 0.220 176.387 176.094 0.121 0.000 1.021 5 V CA -0.352 61.970 62.300 0.036 0.000 0.838 5 V CB 1.099 32.990 31.823 0.113 0.000 0.999 5 V HN 0.595 nan 8.190 nan 0.000 0.447 6 I N 5.191 125.849 120.570 0.146 0.000 2.354 6 I HA 0.427 4.600 4.170 0.005 0.000 0.292 6 I C -0.269 175.953 176.117 0.174 0.000 0.989 6 I CA -0.452 60.964 61.300 0.193 0.000 1.188 6 I CB 1.557 39.669 38.000 0.188 0.000 1.342 6 I HN 0.456 nan 8.210 nan 0.000 0.457 7 Q N 5.374 125.251 119.800 0.129 0.000 2.341 7 Q HA 0.415 4.758 4.340 0.005 0.000 0.268 7 Q C 0.194 176.202 176.000 0.012 0.000 1.013 7 Q CA -0.400 55.457 55.803 0.091 0.000 0.798 7 Q CB 2.297 31.086 28.738 0.085 0.000 1.253 7 Q HN 0.854 nan 8.270 nan 0.000 0.457 8 G N 3.341 112.150 108.800 0.015 0.000 2.516 8 G HA2 0.314 4.277 3.960 0.005 0.000 0.276 8 G HA3 0.314 4.277 3.960 0.005 0.000 0.276 8 G C -2.275 172.534 174.900 -0.152 0.000 1.390 8 G CA -0.839 44.236 45.100 -0.041 0.000 1.050 8 G HN 0.352 nan 8.290 nan 0.000 0.519 9 P HA 0.035 nan 4.420 nan 0.000 0.266 9 P C -0.076 177.072 177.300 -0.253 0.000 1.195 9 P CA 0.185 63.089 63.100 -0.327 0.000 0.768 9 P CB 0.746 32.083 31.700 -0.606 0.000 0.838 10 N N 0.072 118.654 118.700 -0.196 0.000 2.967 10 N HA -0.173 4.570 4.740 0.005 0.000 0.218 10 N C 1.121 176.514 175.510 -0.194 0.000 0.870 10 N CA 1.024 53.962 53.050 -0.187 0.000 1.030 10 N CB -1.734 36.624 38.487 -0.215 0.000 1.027 10 N HN 0.390 nan 8.380 nan 0.000 0.603 11 L N 1.931 123.050 121.223 -0.174 0.000 2.201 11 L HA -0.083 4.260 4.340 0.005 0.000 0.212 11 L C 2.155 178.928 176.870 -0.161 0.000 1.105 11 L CA 1.483 56.227 54.840 -0.160 0.000 0.775 11 L CB -0.396 41.604 42.059 -0.098 0.000 0.913 11 L HN 0.376 nan 8.230 nan 0.000 0.440 12 N N -0.270 118.351 118.700 -0.132 0.000 2.453 12 N HA -0.192 4.551 4.740 0.005 0.000 0.183 12 N C 1.406 176.867 175.510 -0.081 0.000 1.041 12 N CA 0.991 53.977 53.050 -0.107 0.000 0.900 12 N CB -0.093 38.355 38.487 -0.065 0.000 0.961 12 N HN 0.323 nan 8.380 nan 0.000 0.443 13 M N 0.686 120.229 119.600 -0.095 0.000 2.561 13 M HA 0.252 4.735 4.480 0.005 0.000 0.238 13 M C 0.570 176.802 176.300 -0.113 0.000 1.131 13 M CA -0.332 54.938 55.300 -0.050 0.000 1.046 13 M CB -0.561 32.001 32.600 -0.064 0.000 1.532 13 M HN 0.072 nan 8.290 nan 0.000 0.497 14 L N 0.526 121.632 121.223 -0.196 0.000 2.514 14 L HA 0.060 4.402 4.340 0.005 0.000 0.280 14 L C 1.612 178.327 176.870 -0.258 0.000 1.223 14 L CA 0.875 55.594 54.840 -0.202 0.000 0.864 14 L CB 0.028 41.968 42.059 -0.199 0.000 1.118 14 L HN 0.646 nan 8.230 nan 0.000 0.494 15 G N 1.302 110.018 108.800 -0.139 0.000 2.609 15 G HA2 -0.406 3.557 3.960 0.005 0.000 0.235 15 G HA3 -0.406 3.557 3.960 0.005 0.000 0.235 15 G C 0.959 175.825 174.900 -0.056 0.000 1.177 15 G CA 0.822 45.853 45.100 -0.116 0.000 0.707 15 G HN 0.870 nan 8.290 nan 0.000 0.513 16 H N 0.286 119.333 119.070 -0.037 0.000 2.431 16 H HA -0.050 4.509 4.556 0.005 0.000 0.297 16 H C 2.592 177.907 175.328 -0.023 0.000 1.115 16 H CA 1.398 57.426 56.048 -0.033 0.000 1.277 16 H CB 0.125 29.863 29.762 -0.041 0.000 1.372 16 H HN 0.287 nan 8.280 nan 0.000 0.516 17 R N 0.954 121.512 120.500 0.097 0.000 2.362 17 R HA 0.005 4.348 4.340 0.005 0.000 0.227 17 R C -0.204 176.119 176.300 0.037 0.000 0.905 17 R CA 0.667 56.799 56.100 0.053 0.000 1.067 17 R CB -0.477 29.845 30.300 0.037 0.000 1.078 17 R HN 0.558 nan 8.270 nan 0.000 0.516 18 D N -0.998 119.422 120.400 0.034 0.000 2.702 18 D HA -0.145 4.498 4.640 0.005 0.000 0.233 18 D C -1.897 174.426 176.300 0.038 0.000 1.164 18 D CA 0.381 54.398 54.000 0.028 0.000 0.638 18 D CB -1.649 39.164 40.800 0.022 0.000 1.041 18 D HN 0.198 nan 8.370 nan 0.000 0.422 19 P HA 0.132 nan 4.420 nan 0.000 0.277 19 P C 0.917 178.273 177.300 0.093 0.000 1.617 19 P CA 0.274 63.414 63.100 0.067 0.000 0.829 19 P CB 0.341 32.081 31.700 0.066 0.000 1.774 20 R N -0.629 119.909 120.500 0.062 0.000 1.196 20 R HA -0.298 4.045 4.340 0.005 0.000 0.018 20 R C 1.136 177.447 176.300 0.018 0.000 0.961 20 R CA 2.364 58.484 56.100 0.035 0.000 1.985 20 R CB -2.281 28.031 30.300 0.020 0.000 0.134 20 R HN 0.157 nan 8.270 nan 0.000 0.731 21 L N -0.815 120.416 121.223 0.013 0.000 2.046 21 L HA -0.007 4.336 4.340 0.005 0.000 0.208 21 L C 2.349 179.064 176.870 -0.259 0.000 1.077 21 L CA 2.239 56.984 54.840 -0.160 0.000 0.747 21 L CB -0.713 41.174 42.059 -0.287 0.000 0.896 21 L HN 0.375 nan 8.230 nan 0.000 0.432 22 Y N -0.597 119.699 120.300 -0.008 0.000 2.509 22 Y HA 0.497 5.049 4.550 0.004 0.000 0.270 22 Y C 1.627 177.522 175.900 -0.009 0.000 1.103 22 Y CA 0.253 58.351 58.100 -0.003 0.000 1.278 22 Y CB -0.060 38.398 38.460 -0.003 0.000 1.087 22 Y HN 0.219 nan 8.280 nan 0.000 0.542 23 G N -0.250 108.619 108.800 0.115 0.000 2.384 23 G HA2 -0.184 3.779 3.960 0.005 0.000 0.204 23 G HA3 -0.184 3.779 3.960 0.005 0.000 0.204 23 G C 0.269 175.188 174.900 0.032 0.000 1.237 23 G CA -0.119 45.013 45.100 0.053 0.000 1.060 23 G HN -0.021 nan 8.290 nan 0.000 0.514 24 M N -0.058 119.548 119.600 0.009 0.000 2.379 24 M HA 0.216 4.699 4.480 0.005 0.000 0.265 24 M C 0.731 177.008 176.300 -0.039 0.000 1.095 24 M CA 0.468 55.763 55.300 -0.009 0.000 1.075 24 M CB 1.010 33.608 32.600 -0.003 0.000 1.443 24 M HN 0.290 nan 8.290 nan 0.000 0.519 25 V N 1.838 121.724 119.914 -0.046 0.000 2.583 25 V HA 0.180 4.303 4.120 0.005 0.000 0.287 25 V C 0.843 176.846 176.094 -0.152 0.000 1.051 25 V CA -0.671 61.580 62.300 -0.082 0.000 1.010 25 V CB 0.620 32.406 31.823 -0.062 0.000 0.988 25 V HN 0.397 nan 8.190 nan 0.000 0.478 26 T N 1.873 116.301 114.554 -0.210 0.000 2.816 26 T HA 0.351 4.704 4.350 0.005 0.000 0.282 26 T C 0.915 175.410 174.700 -0.342 0.000 0.993 26 T CA -0.463 61.437 62.100 -0.334 0.000 0.994 26 T CB 1.069 69.689 68.868 -0.413 0.000 1.025 26 T HN 0.351 nan 8.240 nan 0.000 0.529 27 L N 0.586 121.572 121.223 -0.396 0.000 2.083 27 L HA 0.013 4.356 4.340 0.005 0.000 0.209 27 L C 2.100 178.555 176.870 -0.692 0.000 1.083 27 L CA 1.861 56.388 54.840 -0.522 0.000 0.752 27 L CB -1.013 40.788 42.059 -0.430 0.000 0.899 27 L HN 0.714 nan 8.230 nan 0.000 0.433 28 D N -0.797 119.347 120.400 -0.428 0.000 2.123 28 D HA -0.226 4.417 4.640 0.005 0.000 0.196 28 D C 2.153 178.273 176.300 -0.301 0.000 0.992 28 D CA 1.316 55.122 54.000 -0.322 0.000 0.833 28 D CB -0.108 40.603 40.800 -0.149 0.000 0.954 28 D HN 0.508 nan 8.370 nan 0.000 0.455 29 Q N 0.019 119.669 119.800 -0.250 0.000 2.124 29 Q HA -0.086 4.257 4.340 0.005 0.000 0.202 29 Q C 2.463 178.339 176.000 -0.207 0.000 0.977 29 Q CA 0.678 56.374 55.803 -0.179 0.000 0.850 29 Q CB 0.008 28.664 28.738 -0.137 0.000 0.901 29 Q HN 0.376 nan 8.270 nan 0.000 0.429 30 I N -0.221 120.151 120.570 -0.330 0.000 2.226 30 I HA -0.290 3.883 4.170 0.005 0.000 0.245 30 I C 1.839 177.779 176.117 -0.295 0.000 1.100 30 I CA 1.411 62.506 61.300 -0.342 0.000 1.374 30 I CB -0.360 37.331 38.000 -0.515 0.000 1.057 30 I HN 0.323 nan 8.210 nan 0.000 0.413 31 H N 0.169 118.969 119.070 -0.449 0.000 2.389 31 H HA -0.126 4.433 4.556 0.005 0.000 0.299 31 H C 2.131 177.271 175.328 -0.313 0.000 1.081 31 H CA 0.915 56.557 56.048 -0.677 0.000 1.345 31 H CB 0.108 28.989 29.762 -1.469 0.000 1.393 31 H HN 0.356 nan 8.280 nan 0.000 0.520 32 E N 0.937 121.077 120.200 -0.100 0.000 2.051 32 E HA -0.144 4.209 4.350 0.005 0.000 0.192 32 E C 2.118 178.745 176.600 0.046 0.000 0.991 32 E CA 0.915 57.312 56.400 -0.006 0.000 0.799 32 E CB 0.014 29.701 29.700 -0.022 0.000 0.748 32 E HN 0.422 nan 8.360 nan 0.000 0.449 33 I N 0.669 121.251 120.570 0.020 0.000 2.236 33 I HA -0.363 3.809 4.170 0.005 0.000 0.249 33 I C 2.369 178.568 176.117 0.137 0.000 1.102 33 I CA 1.219 62.558 61.300 0.065 0.000 1.365 33 I CB -0.277 37.740 38.000 0.029 0.000 1.051 33 I HN 0.259 nan 8.210 nan 0.000 0.420 34 M N -0.468 119.220 119.600 0.147 0.000 2.099 34 M HA -0.199 4.284 4.480 0.005 0.000 0.262 34 M C 2.414 178.883 176.300 0.282 0.000 1.067 34 M CA 1.571 57.013 55.300 0.236 0.000 1.124 34 M CB -0.449 32.336 32.600 0.308 0.000 1.353 34 M HN 0.223 nan 8.290 nan 0.000 0.410 35 Q N -0.260 119.696 119.800 0.261 0.000 2.030 35 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 35 Q C 2.078 178.177 176.000 0.165 0.000 0.986 35 Q CA 2.041 57.973 55.803 0.215 0.000 0.843 35 Q CB -1.028 27.825 28.738 0.192 0.000 0.904 35 Q HN 0.497 nan 8.270 nan 0.000 0.420 36 T N 1.508 116.151 114.554 0.148 0.000 2.653 36 T HA -0.194 4.159 4.350 0.005 0.000 0.268 36 T C 1.491 176.273 174.700 0.138 0.000 1.035 36 T CA 1.561 63.733 62.100 0.119 0.000 1.154 36 T CB -0.493 68.441 68.868 0.110 0.000 0.862 36 T HN 0.268 nan 8.240 nan 0.000 0.441 37 F N 1.279 121.263 119.950 0.057 0.000 2.171 37 F HA -0.115 4.415 4.527 0.006 0.000 0.300 37 F C 2.233 178.061 175.800 0.047 0.000 1.090 37 F CA 0.769 58.799 58.000 0.051 0.000 1.293 37 F CB -0.367 38.669 39.000 0.060 0.000 1.013 37 F HN -0.080 nan 8.300 nan 0.000 0.486 38 V N 0.594 120.615 119.914 0.180 0.000 2.358 38 V HA -0.287 3.836 4.120 0.005 0.000 0.246 38 V C 2.371 178.456 176.094 -0.015 0.000 1.047 38 V CA 2.083 64.435 62.300 0.087 0.000 1.035 38 V CB -0.578 31.325 31.823 0.133 0.000 0.658 38 V HN 0.265 nan 8.190 nan 0.000 0.452 39 K N -0.383 120.019 120.400 0.003 0.000 1.984 39 K HA -0.140 4.183 4.320 0.005 0.000 0.209 39 K C 2.044 178.603 176.600 -0.068 0.000 1.046 39 K CA 1.101 57.377 56.287 -0.019 0.000 0.934 39 K CB -0.314 32.191 32.500 0.009 0.000 0.717 39 K HN 0.344 nan 8.250 nan 0.000 0.438 40 Q N -0.282 119.464 119.800 -0.091 0.000 2.576 40 Q HA -0.092 4.250 4.340 0.005 0.000 0.218 40 Q C 1.444 177.322 176.000 -0.203 0.000 0.983 40 Q CA 1.125 56.852 55.803 -0.126 0.000 0.920 40 Q CB -0.089 28.581 28.738 -0.114 0.000 0.973 40 Q HN 0.511 nan 8.270 nan 0.000 0.528 41 G N -0.632 108.023 108.800 -0.242 0.000 3.443 41 G HA2 -0.005 3.958 3.960 0.005 0.000 0.252 41 G HA3 -0.005 3.958 3.960 0.005 0.000 0.252 41 G C 0.354 175.171 174.900 -0.139 0.000 1.015 41 G CA -0.393 44.555 45.100 -0.253 0.000 0.891 41 G HN 0.188 nan 8.290 nan 0.000 0.510 42 N N -0.262 118.379 118.700 -0.099 0.000 2.708 42 N HA -0.132 4.611 4.740 0.005 0.000 0.251 42 N C 0.291 175.778 175.510 -0.037 0.000 1.123 42 N CA 0.541 53.559 53.050 -0.053 0.000 0.739 42 N CB -1.256 37.206 38.487 -0.042 0.000 1.113 42 N HN 0.369 nan 8.380 nan 0.000 0.561 43 L N 0.557 121.754 121.223 -0.042 0.000 2.461 43 L HA 0.066 4.409 4.340 0.005 0.000 0.272 43 L C 1.154 178.029 176.870 0.008 0.000 1.197 43 L CA 0.151 54.987 54.840 -0.008 0.000 0.836 43 L CB 0.264 42.333 42.059 0.016 0.000 1.105 43 L HN -0.022 nan 8.230 nan 0.000 0.477 44 D N 2.462 122.870 120.400 0.014 0.000 2.741 44 D HA 0.327 4.969 4.640 0.005 0.000 0.233 44 D C -1.110 175.201 176.300 0.019 0.000 1.160 44 D CA 0.020 54.027 54.000 0.012 0.000 1.003 44 D CB 0.200 41.005 40.800 0.009 0.000 1.064 44 D HN 0.124 nan 8.370 nan 0.000 0.503 45 V N 2.104 122.032 119.914 0.024 0.000 2.623 45 V HA 0.354 4.477 4.120 0.005 0.000 0.304 45 V C -0.363 175.741 176.094 0.016 0.000 1.054 45 V CA -0.959 61.357 62.300 0.027 0.000 0.882 45 V CB 2.072 33.924 31.823 0.049 0.000 1.002 45 V HN 0.194 nan 8.190 nan 0.000 0.424 46 E N 4.665 124.867 120.200 0.002 0.000 2.151 46 E HA 0.643 4.996 4.350 0.005 0.000 0.275 46 E C -1.088 175.480 176.600 -0.054 0.000 0.936 46 E CA -0.424 55.965 56.400 -0.018 0.000 0.777 46 E CB 1.954 31.644 29.700 -0.017 0.000 1.108 46 E HN 0.517 nan 8.360 nan 0.000 0.401 47 L N 2.410 123.545 121.223 -0.148 0.000 2.307 47 L HA 0.388 4.731 4.340 0.005 0.000 0.282 47 L C 0.264 176.845 176.870 -0.481 0.000 1.051 47 L CA -0.526 54.087 54.840 -0.379 0.000 0.804 47 L CB 1.101 42.770 42.059 -0.651 0.000 1.197 47 L HN 0.534 nan 8.230 nan 0.000 0.431 48 E N 2.722 122.672 120.200 -0.416 0.000 2.158 48 E HA 0.403 4.756 4.350 0.005 0.000 0.271 48 E C -1.601 174.725 176.600 -0.456 0.000 0.911 48 E CA -0.676 55.543 56.400 -0.303 0.000 0.767 48 E CB 1.344 31.047 29.700 0.006 0.000 1.120 48 E HN 0.251 nan 8.360 nan 0.000 0.405 49 F N 3.762 123.673 119.950 -0.064 0.000 2.422 49 F HA 0.488 5.018 4.527 0.004 0.000 0.333 49 F C -0.219 175.624 175.800 0.071 0.000 1.095 49 F CA -0.777 57.124 58.000 -0.164 0.000 1.038 49 F CB 0.977 39.689 39.000 -0.479 0.000 1.156 49 F HN 0.328 nan 8.300 nan 0.000 0.483 50 F N 3.562 123.567 119.950 0.092 0.000 2.588 50 F HA 0.409 4.938 4.527 0.004 0.000 0.318 50 F C -1.336 174.532 175.800 0.113 0.000 1.155 50 F CA -0.520 57.531 58.000 0.086 0.000 0.967 50 F CB 1.456 40.477 39.000 0.035 0.000 1.236 50 F HN 0.383 nan 8.300 nan 0.000 0.455 51 Q N 4.393 123.821 119.800 -0.620 0.000 2.356 51 Q HA 0.561 4.904 4.340 0.005 0.000 0.270 51 Q C -1.598 173.984 176.000 -0.696 0.000 1.058 51 Q CA -0.226 55.294 55.803 -0.471 0.000 0.802 51 Q CB 2.366 31.004 28.738 -0.167 0.000 1.303 51 Q HN 0.902 nan 8.270 nan 0.000 0.444 52 T N 2.058 116.364 114.554 -0.414 0.000 2.868 52 T HA 0.452 4.805 4.350 0.005 0.000 0.306 52 T C -0.405 174.304 174.700 0.014 0.000 1.224 52 T CA -0.428 61.572 62.100 -0.167 0.000 1.012 52 T CB 0.931 69.764 68.868 -0.059 0.000 1.221 52 T HN 0.571 nan 8.240 nan 0.000 0.499 53 N N 0.957 119.728 118.700 0.118 0.000 2.236 53 N HA 0.255 4.998 4.740 0.005 0.000 0.196 53 N C -0.861 174.684 175.510 0.057 0.000 1.114 53 N CA 0.099 53.148 53.050 -0.002 0.000 0.859 53 N CB 0.123 38.528 38.487 -0.136 0.000 0.982 53 N HN 0.448 nan 8.380 nan 0.000 0.493 54 F N 1.066 121.138 119.950 0.204 0.000 2.404 54 F HA 0.245 4.775 4.527 0.005 0.000 0.354 54 F C 1.813 177.752 175.800 0.231 0.000 1.122 54 F CA -0.960 57.168 58.000 0.213 0.000 1.080 54 F CB 1.446 40.524 39.000 0.131 0.000 1.131 54 F HN -0.051 nan 8.300 nan 0.000 0.471 55 E N 2.720 123.016 120.200 0.159 0.000 2.097 55 E HA -0.208 4.145 4.350 0.005 0.000 0.196 55 E C 2.227 178.845 176.600 0.032 0.000 1.000 55 E CA 1.636 57.911 56.400 -0.208 0.000 0.804 55 E CB -0.107 29.206 29.700 -0.645 0.000 0.740 55 E HN 0.964 nan 8.360 nan 0.000 0.454 56 G N 0.281 109.147 108.800 0.110 0.000 2.422 56 G HA2 -0.282 3.681 3.960 0.005 0.000 0.218 56 G HA3 -0.282 3.681 3.960 0.005 0.000 0.218 56 G C 1.370 176.346 174.900 0.126 0.000 1.146 56 G CA 0.852 46.011 45.100 0.099 0.000 0.769 56 G HN 0.305 nan 8.290 nan 0.000 0.547 57 E N -0.179 120.154 120.200 0.222 0.000 2.072 57 E HA -0.005 4.348 4.350 0.005 0.000 0.191 57 E C 2.518 179.298 176.600 0.301 0.000 0.985 57 E CA 0.388 56.942 56.400 0.256 0.000 0.801 57 E CB -0.108 29.811 29.700 0.364 0.000 0.750 57 E HN 0.497 nan 8.360 nan 0.000 0.452 58 I N 0.839 121.593 120.570 0.306 0.000 2.163 58 I HA -0.322 3.851 4.170 0.005 0.000 0.243 58 I C 2.226 178.428 176.117 0.141 0.000 1.085 58 I CA 1.163 62.620 61.300 0.261 0.000 1.347 58 I CB -0.347 37.803 38.000 0.250 0.000 1.044 58 I HN 0.157 nan 8.210 nan 0.000 0.408 59 I N 0.558 121.183 120.570 0.093 0.000 2.142 59 I HA -0.308 3.865 4.170 0.005 0.000 0.240 59 I C 2.169 178.301 176.117 0.026 0.000 1.078 59 I CA 1.438 62.764 61.300 0.043 0.000 1.343 59 I CB -0.643 37.367 38.000 0.017 0.000 1.046 59 I HN 0.207 nan 8.210 nan 0.000 0.405 60 D N 0.998 121.413 120.400 0.025 0.000 2.133 60 D HA -0.232 4.411 4.640 0.005 0.000 0.192 60 D C 2.123 178.397 176.300 -0.044 0.000 1.001 60 D CA 1.494 55.488 54.000 -0.010 0.000 0.844 60 D CB -0.206 40.583 40.800 -0.017 0.000 0.944 60 D HN 0.091 nan 8.370 nan 0.000 0.447 61 K N 0.223 120.589 120.400 -0.057 0.000 2.057 61 K HA 0.046 4.369 4.320 0.005 0.000 0.206 61 K C 2.140 178.690 176.600 -0.083 0.000 1.050 61 K CA 0.425 56.626 56.287 -0.144 0.000 0.935 61 K CB -0.420 31.935 32.500 -0.242 0.000 0.715 61 K HN 0.154 nan 8.250 nan 0.000 0.439 62 I N 0.753 121.307 120.570 -0.025 0.000 2.151 62 I HA -0.399 3.774 4.170 0.005 0.000 0.243 62 I C 2.315 178.424 176.117 -0.014 0.000 1.080 62 I CA 1.533 62.823 61.300 -0.017 0.000 1.339 62 I CB -0.290 37.716 38.000 0.010 0.000 1.039 62 I HN 0.294 nan 8.210 nan 0.000 0.409 63 Q N 0.391 120.185 119.800 -0.010 0.000 2.084 63 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 63 Q C 2.057 178.056 176.000 -0.002 0.000 0.978 63 Q CA 1.582 57.382 55.803 -0.005 0.000 0.844 63 Q CB -0.136 28.598 28.738 -0.007 0.000 0.898 63 Q HN 0.540 nan 8.270 nan 0.000 0.426 64 E N 0.191 120.383 120.200 -0.015 0.000 2.338 64 E HA -0.132 4.221 4.350 0.005 0.000 0.197 64 E C 1.971 178.606 176.600 0.059 0.000 1.007 64 E CA 1.001 57.402 56.400 0.001 0.000 0.849 64 E CB 0.025 29.706 29.700 -0.031 0.000 0.774 64 E HN 0.250 nan 8.360 nan 0.000 0.506 65 S N -0.119 115.616 115.700 0.057 0.000 2.481 65 S HA -0.068 4.405 4.470 0.005 0.000 0.231 65 S C 1.979 176.650 174.600 0.119 0.000 0.996 65 S CA 0.441 58.730 58.200 0.148 0.000 0.942 65 S CB -0.055 63.154 63.200 0.016 0.000 0.768 65 S HN 0.050 nan 8.310 nan 0.000 0.520 66 V N 2.191 122.139 119.914 0.058 0.000 2.229 66 V HA -0.014 4.109 4.120 0.005 0.000 0.243 66 V C 2.980 179.094 176.094 0.034 0.000 1.042 66 V CA 2.015 64.338 62.300 0.040 0.000 1.000 66 V CB -1.625 30.211 31.823 0.022 0.000 0.637 66 V HN 0.638 nan 8.190 nan 0.000 0.446 67 G N 0.148 108.962 108.800 0.023 0.000 2.470 67 G HA2 -0.161 3.802 3.960 0.005 0.000 0.220 67 G HA3 -0.161 3.802 3.960 0.005 0.000 0.220 67 G C 1.025 175.925 174.900 -0.000 0.000 1.121 67 G CA 1.029 46.134 45.100 0.008 0.000 0.766 67 G HN 0.652 nan 8.290 nan 0.000 0.553 68 S N 0.509 116.217 115.700 0.012 0.000 2.671 68 S HA 0.275 4.747 4.470 0.005 0.000 0.272 68 S C 0.607 175.171 174.600 -0.060 0.000 1.174 68 S CA 0.176 58.351 58.200 -0.043 0.000 1.004 68 S CB 1.214 64.370 63.200 -0.074 0.000 1.077 68 S HN 0.213 nan 8.310 nan 0.000 0.553 69 D N -0.675 119.626 120.400 -0.164 0.000 2.690 69 D HA 0.079 4.722 4.640 0.005 0.000 0.236 69 D C -0.845 175.340 176.300 -0.192 0.000 1.218 69 D CA -0.205 53.703 54.000 -0.152 0.000 0.829 69 D CB -1.028 39.669 40.800 -0.171 0.000 1.009 69 D HN 0.571 nan 8.370 nan 0.000 0.482 70 Y N 1.011 121.295 120.300 -0.027 0.000 2.350 70 Y HA 0.135 4.689 4.550 0.005 0.000 0.340 70 Y C 1.622 177.511 175.900 -0.017 0.000 1.006 70 Y CA -0.672 57.412 58.100 -0.028 0.000 1.166 70 Y CB 1.484 39.924 38.460 -0.033 0.000 1.168 70 Y HN -0.090 nan 8.280 nan 0.000 0.502 71 E N 2.518 122.821 120.200 0.172 0.000 2.190 71 E HA 0.124 4.477 4.350 0.005 0.000 0.191 71 E C 0.745 177.390 176.600 0.074 0.000 0.978 71 E CA 0.392 56.847 56.400 0.092 0.000 0.839 71 E CB 0.540 30.280 29.700 0.066 0.000 0.787 71 E HN 0.831 nan 8.360 nan 0.000 0.473 72 G N 0.458 109.300 108.800 0.071 0.000 2.646 72 G HA2 0.576 4.538 3.960 0.005 0.000 0.291 72 G HA3 0.576 4.538 3.960 0.005 0.000 0.291 72 G C -1.444 173.450 174.900 -0.010 0.000 1.445 72 G CA -0.769 44.349 45.100 0.030 0.000 0.814 72 G HN -0.038 nan 8.290 nan 0.000 0.495 73 I N 0.395 120.954 120.570 -0.017 0.000 2.498 73 I HA 0.464 4.637 4.170 0.005 0.000 0.290 73 I C -0.683 175.430 176.117 -0.007 0.000 1.032 73 I CA -0.751 60.526 61.300 -0.038 0.000 1.073 73 I CB 2.381 40.357 38.000 -0.041 0.000 1.251 73 I HN 0.214 nan 8.210 nan 0.000 0.426 74 I N 6.853 127.428 120.570 0.008 0.000 2.362 74 I HA 0.506 4.678 4.170 0.005 0.000 0.289 74 I C -0.681 175.476 176.117 0.068 0.000 0.994 74 I CA -0.464 60.859 61.300 0.039 0.000 1.158 74 I CB 1.925 39.977 38.000 0.087 0.000 1.315 74 I HN 0.439 nan 8.210 nan 0.000 0.451 75 I N 6.541 127.132 120.570 0.035 0.000 2.619 75 I HA 0.409 4.582 4.170 0.005 0.000 0.292 75 I C -1.356 174.750 176.117 -0.018 0.000 1.100 75 I CA -0.482 60.848 61.300 0.050 0.000 1.043 75 I CB 1.915 39.941 38.000 0.044 0.000 1.239 75 I HN 0.502 nan 8.210 nan 0.000 0.420 76 N N 8.582 127.303 118.700 0.035 0.000 2.626 76 N HA 0.464 5.207 4.740 0.005 0.000 0.242 76 N C -2.410 173.102 175.510 0.004 0.000 1.005 76 N CA -2.384 50.627 53.050 -0.064 0.000 0.905 76 N CB 1.807 40.317 38.487 0.038 0.000 1.128 76 N HN 0.275 nan 8.380 nan 0.000 0.512 77 P HA 0.136 nan 4.420 nan 0.000 0.242 77 P C 0.785 178.093 177.300 0.013 0.000 1.197 77 P CA 0.430 63.580 63.100 0.083 0.000 0.765 77 P CB -0.035 31.745 31.700 0.134 0.000 0.936 78 G N 0.869 109.673 108.800 0.007 0.000 2.594 78 G HA2 -0.346 3.616 3.960 0.005 0.000 0.297 78 G HA3 -0.346 3.616 3.960 0.005 0.000 0.297 78 G C 1.270 176.125 174.900 -0.075 0.000 1.273 78 G CA 0.318 45.405 45.100 -0.021 0.000 0.974 78 G HN 0.324 nan 8.290 nan 0.000 0.552 79 A N -1.402 121.342 122.820 -0.128 0.000 2.131 79 A HA 0.210 4.533 4.320 0.005 0.000 0.220 79 A C 2.083 179.698 177.584 0.051 0.000 1.158 79 A CA 2.480 54.521 52.037 0.006 0.000 0.665 79 A CB -0.457 18.549 19.000 0.009 0.000 0.795 79 A HN 0.810 nan 8.150 nan 0.000 0.460 80 F N 0.572 120.519 119.950 -0.005 0.000 2.604 80 F HA -0.024 4.505 4.527 0.003 0.000 0.298 80 F C 2.437 178.225 175.800 -0.019 0.000 1.131 80 F CA 0.455 58.464 58.000 0.014 0.000 1.457 80 F CB -1.001 38.018 39.000 0.031 0.000 1.095 80 F HN 0.159 nan 8.300 nan 0.000 0.574 81 S N -0.809 114.883 115.700 -0.014 0.000 2.400 81 S HA -0.200 4.273 4.470 0.005 0.000 0.232 81 S C 1.672 176.244 174.600 -0.047 0.000 1.025 81 S CA 1.459 59.611 58.200 -0.081 0.000 0.993 81 S CB -0.475 62.599 63.200 -0.209 0.000 0.808 81 S HN 0.479 nan 8.310 nan 0.000 0.478 82 H N 0.642 119.849 119.070 0.228 0.000 2.525 82 H HA 0.135 4.695 4.556 0.006 0.000 0.275 82 H C 2.321 177.814 175.328 0.275 0.000 0.984 82 H CA 1.664 57.804 56.048 0.154 0.000 1.264 82 H CB -0.378 29.480 29.762 0.160 0.000 1.432 82 H HN 0.632 nan 8.280 nan 0.000 0.549 83 T N -3.136 111.677 114.554 0.432 0.000 2.955 83 T HA 0.091 4.443 4.350 0.005 0.000 0.251 83 T C 1.143 176.007 174.700 0.272 0.000 1.002 83 T CA -0.066 62.273 62.100 0.399 0.000 0.970 83 T CB -0.054 68.979 68.868 0.275 0.000 1.091 83 T HN 0.058 nan 8.240 nan 0.000 0.495 84 S N 1.178 117.015 115.700 0.229 0.000 2.642 84 S HA 0.407 4.880 4.470 0.005 0.000 0.309 84 S C 1.118 175.678 174.600 -0.067 0.000 1.125 84 S CA -0.720 57.491 58.200 0.019 0.000 1.055 84 S CB -0.891 62.290 63.200 -0.032 0.000 1.157 84 S HN 0.419 nan 8.310 nan 0.000 0.513 85 I N 3.841 124.245 120.570 -0.278 0.000 2.286 85 I HA -0.167 4.006 4.170 0.005 0.000 0.248 85 I C 2.708 178.736 176.117 -0.148 0.000 1.115 85 I CA 1.328 62.426 61.300 -0.336 0.000 1.392 85 I CB -0.480 37.276 38.000 -0.407 0.000 1.065 85 I HN 0.714 nan 8.210 nan 0.000 0.418 86 A N 1.237 123.983 122.820 -0.123 0.000 1.883 86 A HA -0.205 4.118 4.320 0.005 0.000 0.217 86 A C 2.307 179.862 177.584 -0.048 0.000 1.186 86 A CA 1.735 53.722 52.037 -0.082 0.000 0.624 86 A CB -0.896 18.050 19.000 -0.090 0.000 0.822 86 A HN 0.393 nan 8.150 nan 0.000 0.444 87 I N -0.292 120.256 120.570 -0.037 0.000 2.286 87 I HA -0.270 3.903 4.170 0.005 0.000 0.248 87 I C 2.951 179.084 176.117 0.027 0.000 1.115 87 I CA 0.932 62.238 61.300 0.010 0.000 1.392 87 I CB -0.329 37.698 38.000 0.046 0.000 1.065 87 I HN 0.366 nan 8.210 nan 0.000 0.418 88 A N 0.616 123.454 122.820 0.030 0.000 1.908 88 A HA -0.260 4.063 4.320 0.005 0.000 0.218 88 A C 1.960 179.558 177.584 0.024 0.000 1.181 88 A CA 2.224 54.291 52.037 0.049 0.000 0.627 88 A CB -0.609 18.432 19.000 0.068 0.000 0.818 88 A HN 0.336 nan 8.150 nan 0.000 0.445 89 D N -0.037 120.362 120.400 -0.003 0.000 2.097 89 D HA -0.041 4.602 4.640 0.005 0.000 0.195 89 D C 2.309 178.612 176.300 0.004 0.000 0.989 89 D CA 1.588 55.585 54.000 -0.005 0.000 0.827 89 D CB -0.587 40.200 40.800 -0.021 0.000 0.966 89 D HN 0.400 nan 8.370 nan 0.000 0.456 90 A N 0.861 123.683 122.820 0.004 0.000 1.892 90 A HA -0.212 4.111 4.320 0.005 0.000 0.218 90 A C 2.403 179.996 177.584 0.016 0.000 1.188 90 A CA 1.303 53.346 52.037 0.009 0.000 0.631 90 A CB -0.919 18.088 19.000 0.012 0.000 0.822 90 A HN 0.245 nan 8.150 nan 0.000 0.447 91 I N -1.367 119.218 120.570 0.024 0.000 2.286 91 I HA -0.298 3.875 4.170 0.005 0.000 0.248 91 I C 2.730 178.862 176.117 0.024 0.000 1.115 91 I CA 1.710 63.027 61.300 0.027 0.000 1.392 91 I CB -0.226 37.797 38.000 0.038 0.000 1.065 91 I HN 0.363 nan 8.210 nan 0.000 0.418 92 M N 0.176 119.790 119.600 0.024 0.000 2.229 92 M HA -0.150 4.333 4.480 0.005 0.000 0.264 92 M C 1.726 178.036 176.300 0.017 0.000 1.063 92 M CA 1.508 56.821 55.300 0.022 0.000 1.114 92 M CB -0.005 32.607 32.600 0.021 0.000 1.387 92 M HN 0.271 nan 8.290 nan 0.000 0.420 93 L N -2.909 118.322 121.223 0.014 0.000 2.592 93 L HA 0.436 4.779 4.340 0.005 0.000 0.227 93 L C 1.851 178.729 176.870 0.014 0.000 1.127 93 L CA 0.491 55.339 54.840 0.012 0.000 0.884 93 L CB -1.329 40.735 42.059 0.008 0.000 1.065 93 L HN -0.013 nan 8.230 nan 0.000 0.457 94 A N 0.852 123.682 122.820 0.016 0.000 2.121 94 A HA 0.270 4.593 4.320 0.005 0.000 0.218 94 A C 1.947 179.544 177.584 0.021 0.000 1.154 94 A CA 0.619 52.666 52.037 0.017 0.000 0.679 94 A CB -1.286 17.723 19.000 0.015 0.000 0.795 94 A HN 0.824 nan 8.150 nan 0.000 0.458 95 G N 0.117 108.930 108.800 0.021 0.000 2.421 95 G HA2 -0.300 3.663 3.960 0.005 0.000 0.300 95 G HA3 -0.300 3.663 3.960 0.005 0.000 0.300 95 G C 0.069 174.985 174.900 0.027 0.000 0.974 95 G CA 1.201 46.315 45.100 0.023 0.000 1.062 95 G HN 1.183 nan 8.290 nan 0.000 0.514 96 K N -2.080 118.336 120.400 0.026 0.000 2.579 96 K HA 0.612 4.935 4.320 0.005 0.000 0.284 96 K C -3.417 173.197 176.600 0.024 0.000 0.990 96 K CA -2.232 54.072 56.287 0.029 0.000 0.880 96 K CB 0.982 33.504 32.500 0.037 0.000 1.488 96 K HN -0.102 nan 8.250 nan 0.000 0.425 97 P HA 0.094 nan 4.420 nan 0.000 0.267 97 P C -1.010 176.299 177.300 0.014 0.000 1.209 97 P CA -0.374 62.738 63.100 0.019 0.000 0.763 97 P CB 0.638 32.350 31.700 0.020 0.000 0.816 98 V N 5.400 125.322 119.914 0.013 0.000 2.448 98 V HA 0.431 4.554 4.120 0.005 0.000 0.295 98 V C 0.232 176.329 176.094 0.006 0.000 1.025 98 V CA -0.519 61.787 62.300 0.010 0.000 0.859 98 V CB 1.720 33.552 31.823 0.014 0.000 0.988 98 V HN 0.377 nan 8.190 nan 0.000 0.431 99 I N 3.447 124.016 120.570 -0.003 0.000 2.406 99 I HA 0.449 4.622 4.170 0.005 0.000 0.290 99 I C 0.049 176.142 176.117 -0.039 0.000 0.999 99 I CA -0.387 60.903 61.300 -0.016 0.000 1.124 99 I CB 1.912 39.898 38.000 -0.023 0.000 1.289 99 I HN 0.685 nan 8.210 nan 0.000 0.441 100 E N 5.800 125.972 120.200 -0.047 0.000 2.249 100 E HA 0.546 4.899 4.350 0.005 0.000 0.280 100 E C -1.508 174.972 176.600 -0.200 0.000 1.016 100 E CA -0.541 55.793 56.400 -0.110 0.000 0.830 100 E CB 1.565 31.233 29.700 -0.053 0.000 1.081 100 E HN 0.354 nan 8.360 nan 0.000 0.395 101 V N 4.987 124.680 119.914 -0.368 0.000 2.680 101 V HA 0.360 4.483 4.120 0.005 0.000 0.309 101 V C -0.717 174.998 176.094 -0.631 0.000 1.052 101 V CA -0.804 61.226 62.300 -0.450 0.000 0.908 101 V CB 1.888 33.277 31.823 -0.723 0.000 1.001 101 V HN 0.715 nan 8.190 nan 0.000 0.431 102 H N 4.369 123.374 119.070 -0.108 0.000 2.667 102 H HA 0.438 4.998 4.556 0.007 0.000 0.353 102 H C 0.467 175.789 175.328 -0.010 0.000 1.072 102 H CA -0.575 55.458 56.048 -0.026 0.000 1.214 102 H CB 2.494 32.265 29.762 0.016 0.000 1.600 102 H HN 0.448 nan 8.280 nan 0.000 0.527 103 L N 1.321 122.645 121.223 0.169 0.000 2.012 103 L HA -0.121 4.222 4.340 0.005 0.000 0.210 103 L C 1.435 178.345 176.870 0.066 0.000 1.073 103 L CA 1.568 56.499 54.840 0.152 0.000 0.748 103 L CB -0.205 41.995 42.059 0.234 0.000 0.891 103 L HN 0.591 nan 8.230 nan 0.000 0.431 104 T N -3.260 111.316 114.554 0.038 0.000 2.927 104 T HA 0.182 4.535 4.350 0.005 0.000 0.281 104 T C 0.118 174.765 174.700 -0.089 0.000 0.998 104 T CA -0.830 61.213 62.100 -0.095 0.000 1.019 104 T CB 1.365 70.096 68.868 -0.230 0.000 1.061 104 T HN -0.045 nan 8.240 nan 0.000 0.518 105 N N 1.568 120.178 118.700 -0.150 0.000 2.448 105 N HA 0.083 4.826 4.740 0.005 0.000 0.250 105 N C 1.297 176.711 175.510 -0.160 0.000 1.136 105 N CA -0.923 52.033 53.050 -0.157 0.000 0.953 105 N CB -0.372 38.005 38.487 -0.184 0.000 1.251 105 N HN 0.760 nan 8.380 nan 0.000 0.502 106 I N 0.076 120.543 120.570 -0.172 0.000 2.756 106 I HA -0.149 4.024 4.170 0.005 0.000 0.262 106 I C 1.335 177.340 176.117 -0.187 0.000 1.225 106 I CA 0.678 61.859 61.300 -0.199 0.000 1.472 106 I CB 0.007 37.856 38.000 -0.252 0.000 1.094 106 I HN 0.287 nan 8.210 nan 0.000 0.454 107 Q N 2.112 121.820 119.800 -0.153 0.000 2.170 107 Q HA -0.043 4.300 4.340 0.005 0.000 0.203 107 Q C 2.042 177.955 176.000 -0.145 0.000 0.976 107 Q CA 1.703 57.425 55.803 -0.135 0.000 0.858 107 Q CB -0.120 28.554 28.738 -0.107 0.000 0.907 107 Q HN 0.751 nan 8.270 nan 0.000 0.433 108 A N 0.629 123.357 122.820 -0.153 0.000 2.460 108 A HA 0.186 4.509 4.320 0.005 0.000 0.258 108 A C 0.552 178.035 177.584 -0.169 0.000 1.300 108 A CA -0.205 51.743 52.037 -0.148 0.000 0.913 108 A CB 0.152 19.069 19.000 -0.137 0.000 1.031 108 A HN 0.054 nan 8.150 nan 0.000 0.512 109 R N -0.383 119.993 120.500 -0.208 0.000 3.112 109 R HA 0.459 4.802 4.340 0.005 0.000 0.227 109 R C -0.632 175.479 176.300 -0.315 0.000 1.519 109 R CA -1.043 54.907 56.100 -0.249 0.000 1.051 109 R CB 0.227 30.368 30.300 -0.265 0.000 1.652 109 R HN 0.275 nan 8.270 nan 0.000 0.517 110 E N 1.266 121.203 120.200 -0.439 0.000 2.537 110 E HA -0.181 4.172 4.350 0.005 0.000 0.269 110 E C 0.629 176.891 176.600 -0.562 0.000 1.038 110 E CA 0.311 56.360 56.400 -0.584 0.000 0.977 110 E CB 0.335 29.380 29.700 -1.092 0.000 0.973 110 E HN 0.451 nan 8.360 nan 0.000 0.456 111 E N 1.603 121.577 120.200 -0.376 0.000 2.085 111 E HA -0.227 4.126 4.350 0.005 0.000 0.194 111 E C 1.389 177.853 176.600 -0.227 0.000 0.994 111 E CA 1.698 57.962 56.400 -0.226 0.000 0.801 111 E CB -0.249 29.395 29.700 -0.094 0.000 0.743 111 E HN 0.653 nan 8.360 nan 0.000 0.453 112 F N -0.660 119.212 119.950 -0.129 0.000 2.583 112 F HA 0.090 4.616 4.527 -0.003 0.000 0.297 112 F C 1.600 177.206 175.800 -0.323 0.000 1.131 112 F CA 0.696 58.607 58.000 -0.149 0.000 1.467 112 F CB -0.311 38.638 39.000 -0.085 0.000 1.097 112 F HN -0.101 nan 8.300 nan 0.000 0.586 113 R N 0.312 120.444 120.500 -0.612 0.000 2.334 113 R HA 0.162 4.505 4.340 0.005 0.000 0.212 113 R C 1.723 177.707 176.300 -0.527 0.000 0.897 113 R CA -0.007 55.536 56.100 -0.928 0.000 1.056 113 R CB 0.048 29.905 30.300 -0.738 0.000 1.046 113 R HN 0.309 nan 8.270 nan 0.000 0.513 114 K N 0.810 121.023 120.400 -0.311 0.000 2.062 114 K HA -0.061 4.262 4.320 0.005 0.000 0.205 114 K C 0.736 177.276 176.600 -0.100 0.000 1.051 114 K CA 0.568 56.747 56.287 -0.180 0.000 0.941 114 K CB -0.190 32.218 32.500 -0.155 0.000 0.719 114 K HN -0.021 nan 8.250 nan 0.000 0.440 115 N N 1.241 119.887 118.700 -0.091 0.000 2.454 115 N HA -0.072 4.671 4.740 0.005 0.000 0.260 115 N C -1.261 174.262 175.510 0.022 0.000 1.218 115 N CA 0.338 53.331 53.050 -0.095 0.000 0.904 115 N CB 0.755 39.128 38.487 -0.189 0.000 1.065 115 N HN -0.123 nan 8.380 nan 0.000 0.462 116 S N 3.472 119.152 115.700 -0.034 0.000 2.745 116 S HA 0.278 4.751 4.470 0.005 0.000 0.283 116 S C 0.224 174.828 174.600 0.007 0.000 1.170 116 S CA -0.647 57.570 58.200 0.028 0.000 1.119 116 S CB -0.173 63.080 63.200 0.088 0.000 1.035 116 S HN 0.552 nan 8.310 nan 0.000 0.483 117 Y N 2.816 123.173 120.300 0.096 0.000 2.128 117 Y HA -0.183 4.369 4.550 0.004 0.000 0.284 117 Y C 3.069 179.007 175.900 0.062 0.000 1.154 117 Y CA 2.215 60.358 58.100 0.071 0.000 1.149 117 Y CB -1.056 37.443 38.460 0.065 0.000 0.976 117 Y HN 0.788 nan 8.280 nan 0.000 0.505 118 T N -3.111 111.590 114.554 0.245 0.000 2.708 118 T HA -0.149 4.204 4.350 0.005 0.000 0.266 118 T C 2.367 177.140 174.700 0.122 0.000 1.037 118 T CA 1.344 63.538 62.100 0.158 0.000 1.146 118 T CB -1.251 67.701 68.868 0.139 0.000 0.865 118 T HN 0.364 nan 8.240 nan 0.000 0.435 119 G N 1.261 110.138 108.800 0.128 0.000 2.450 119 G HA2 0.040 4.003 3.960 0.005 0.000 0.220 119 G HA3 0.040 4.003 3.960 0.005 0.000 0.220 119 G C 1.897 176.847 174.900 0.083 0.000 1.130 119 G CA 0.854 46.020 45.100 0.110 0.000 0.760 119 G HN 0.785 nan 8.290 nan 0.000 0.557 120 A N 0.928 123.801 122.820 0.087 0.000 1.969 120 A HA 0.357 4.680 4.320 0.005 0.000 0.218 120 A C 2.688 180.315 177.584 0.071 0.000 1.169 120 A CA 1.977 54.059 52.037 0.075 0.000 0.635 120 A CB -0.492 18.561 19.000 0.087 0.000 0.810 120 A HN 0.733 nan 8.150 nan 0.000 0.445 121 A N -1.470 121.398 122.820 0.081 0.000 2.119 121 A HA 0.177 4.500 4.320 0.005 0.000 0.216 121 A C 1.124 178.737 177.584 0.049 0.000 1.152 121 A CA 0.570 52.645 52.037 0.064 0.000 0.708 121 A CB -0.755 18.285 19.000 0.068 0.000 0.805 121 A HN 0.502 nan 8.150 nan 0.000 0.460 122 C N -1.241 118.089 119.300 0.049 0.000 2.520 122 C HA 0.490 4.953 4.460 0.005 0.000 0.376 122 C C 2.294 177.301 174.990 0.029 0.000 1.268 122 C CA -0.065 58.975 59.018 0.036 0.000 2.414 122 C CB 0.662 28.422 27.740 0.033 0.000 2.521 122 C HN 0.589 nan 8.230 nan 0.000 0.618 123 G N 0.570 109.383 108.800 0.021 0.000 2.422 123 G HA2 0.390 4.353 3.960 0.005 0.000 0.218 123 G HA3 0.390 4.353 3.960 0.005 0.000 0.218 123 G C 0.575 175.484 174.900 0.016 0.000 1.140 123 G CA 1.036 46.147 45.100 0.017 0.000 0.775 123 G HN 1.127 nan 8.290 nan 0.000 0.545 124 G N -2.083 106.727 108.800 0.016 0.000 2.646 124 G HA2 0.516 4.479 3.960 0.005 0.000 0.291 124 G HA3 0.516 4.479 3.960 0.005 0.000 0.291 124 G C -2.089 172.823 174.900 0.019 0.000 1.445 124 G CA -0.336 44.773 45.100 0.016 0.000 0.814 124 G HN 0.479 nan 8.290 nan 0.000 0.495 125 V N 0.338 120.271 119.914 0.031 0.000 2.841 125 V HA 0.634 4.757 4.120 0.005 0.000 0.310 125 V C -0.689 175.443 176.094 0.063 0.000 1.090 125 V CA -0.626 61.704 62.300 0.051 0.000 0.930 125 V CB 1.954 33.831 31.823 0.091 0.000 1.014 125 V HN 0.711 nan 8.190 nan 0.000 0.425 126 I N 5.216 125.825 120.570 0.064 0.000 2.447 126 I HA 0.651 4.823 4.170 0.005 0.000 0.287 126 I C -0.419 175.802 176.117 0.174 0.000 1.023 126 I CA -0.380 60.988 61.300 0.113 0.000 1.083 126 I CB 1.741 39.747 38.000 0.010 0.000 1.245 126 I HN 0.727 nan 8.210 nan 0.000 0.434 127 M N 3.862 123.600 119.600 0.230 0.000 2.446 127 M HA 0.801 5.284 4.480 0.005 0.000 0.294 127 M C 0.191 176.460 176.300 -0.053 0.000 1.158 127 M CA -0.381 55.004 55.300 0.142 0.000 0.899 127 M CB 2.345 34.999 32.600 0.089 0.000 1.687 127 M HN 0.701 nan 8.290 nan 0.000 0.455 128 G N 1.843 110.590 108.800 -0.088 0.000 2.134 128 G HA2 -0.199 3.763 3.960 0.005 0.000 0.209 128 G HA3 -0.199 3.763 3.960 0.005 0.000 0.209 128 G C -0.446 174.214 174.900 -0.400 0.000 0.993 128 G CA 0.180 45.107 45.100 -0.288 0.000 0.669 128 G HN 0.752 nan 8.290 nan 0.000 0.519 129 F N 1.349 121.289 119.950 -0.018 0.000 2.668 129 F HA 0.477 5.007 4.527 0.005 0.000 0.301 129 F C 1.805 177.607 175.800 0.003 0.000 1.106 129 F CA 0.515 58.506 58.000 -0.014 0.000 1.289 129 F CB 0.598 39.583 39.000 -0.025 0.000 1.006 129 F HN 0.701 nan 8.300 nan 0.000 0.535 130 G N 1.685 110.568 108.800 0.138 0.000 2.598 130 G HA2 -0.302 3.661 3.960 0.005 0.000 0.269 130 G HA3 -0.302 3.661 3.960 0.005 0.000 0.269 130 G C -1.735 173.277 174.900 0.188 0.000 1.289 130 G CA -0.313 44.866 45.100 0.131 0.000 0.926 130 G HN 0.176 nan 8.290 nan 0.000 0.567 131 P HA -0.044 nan 4.420 nan 0.000 0.218 131 P C 2.197 179.635 177.300 0.230 0.000 1.146 131 P CA 1.321 64.570 63.100 0.249 0.000 0.813 131 P CB -0.037 31.723 31.700 0.100 0.000 0.778 132 L N -0.059 121.245 121.223 0.134 0.000 2.129 132 L HA -0.107 4.236 4.340 0.005 0.000 0.212 132 L C 2.185 179.050 176.870 -0.010 0.000 1.087 132 L CA 2.304 57.176 54.840 0.053 0.000 0.757 132 L CB -1.622 40.470 42.059 0.054 0.000 0.896 132 L HN -0.027 nan 8.230 nan 0.000 0.434 133 G N -1.486 107.342 108.800 0.046 0.000 2.475 133 G HA2 -0.344 3.619 3.960 0.005 0.000 0.220 133 G HA3 -0.344 3.619 3.960 0.005 0.000 0.220 133 G C 1.326 176.125 174.900 -0.168 0.000 1.125 133 G CA 1.223 46.278 45.100 -0.075 0.000 0.755 133 G HN 0.543 nan 8.290 nan 0.000 0.565 134 Y N 1.009 121.279 120.300 -0.051 0.000 2.242 134 Y HA -0.057 4.496 4.550 0.005 0.000 0.291 134 Y C 2.811 178.621 175.900 -0.150 0.000 1.137 134 Y CA 1.258 59.326 58.100 -0.054 0.000 1.181 134 Y CB -0.085 38.383 38.460 0.013 0.000 0.989 134 Y HN 0.119 nan 8.280 nan 0.000 0.527 135 N N -0.222 118.404 118.700 -0.123 0.000 2.216 135 N HA -0.124 4.619 4.740 0.005 0.000 0.183 135 N C 1.706 176.878 175.510 -0.564 0.000 1.017 135 N CA 1.351 54.073 53.050 -0.547 0.000 0.861 135 N CB -0.396 37.606 38.487 -0.809 0.000 0.986 135 N HN 0.398 nan 8.380 nan 0.000 0.428 136 M N 0.452 119.838 119.600 -0.357 0.000 2.149 136 M HA -0.081 4.402 4.480 0.005 0.000 0.261 136 M C 2.174 178.359 176.300 -0.192 0.000 1.064 136 M CA 1.463 56.591 55.300 -0.286 0.000 1.102 136 M CB -0.242 32.159 32.600 -0.332 0.000 1.369 136 M HN 0.126 nan 8.290 nan 0.000 0.408 137 A N 0.472 123.197 122.820 -0.159 0.000 1.898 137 A HA -0.093 4.230 4.320 0.005 0.000 0.216 137 A C 2.144 179.702 177.584 -0.044 0.000 1.181 137 A CA 1.249 53.233 52.037 -0.089 0.000 0.620 137 A CB -0.853 18.101 19.000 -0.076 0.000 0.819 137 A HN 0.426 nan 8.150 nan 0.000 0.442 138 L N -0.999 120.194 121.223 -0.050 0.000 1.989 138 L HA -0.262 4.080 4.340 0.005 0.000 0.211 138 L C 2.868 179.779 176.870 0.069 0.000 1.071 138 L CA 2.090 56.941 54.840 0.019 0.000 0.749 138 L CB -0.439 41.642 42.059 0.037 0.000 0.890 138 L HN 0.645 nan 8.230 nan 0.000 0.431 139 M N -0.317 119.302 119.600 0.031 0.000 2.073 139 M HA -0.279 4.204 4.480 0.005 0.000 0.258 139 M C 2.305 178.640 176.300 0.059 0.000 1.070 139 M CA 2.423 57.797 55.300 0.123 0.000 1.103 139 M CB -0.223 32.439 32.600 0.103 0.000 1.321 139 M HN 0.249 nan 8.290 nan 0.000 0.405 140 A N 0.235 123.059 122.820 0.007 0.000 1.902 140 A HA -0.210 4.113 4.320 0.005 0.000 0.217 140 A C 2.097 179.691 177.584 0.017 0.000 1.181 140 A CA 1.983 54.022 52.037 0.003 0.000 0.623 140 A CB -0.770 18.217 19.000 -0.021 0.000 0.818 140 A HN 0.707 nan 8.150 nan 0.000 0.443 141 M N -0.107 119.507 119.600 0.022 0.000 2.086 141 M HA -0.089 4.394 4.480 0.005 0.000 0.261 141 M C 1.915 178.240 176.300 0.041 0.000 1.067 141 M CA 1.856 57.174 55.300 0.029 0.000 1.116 141 M CB -0.736 31.884 32.600 0.032 0.000 1.348 141 M HN 0.099 nan 8.290 nan 0.000 0.407 142 V N 1.069 121.017 119.914 0.058 0.000 2.332 142 V HA -0.313 3.809 4.120 0.005 0.000 0.248 142 V C 2.335 178.458 176.094 0.047 0.000 1.055 142 V CA 2.152 64.489 62.300 0.060 0.000 1.038 142 V CB -1.022 30.852 31.823 0.084 0.000 0.651 142 V HN 0.565 nan 8.190 nan 0.000 0.450 143 N N -0.301 118.425 118.700 0.044 0.000 2.188 143 N HA -0.050 4.692 4.740 0.005 0.000 0.184 143 N C 1.816 177.343 175.510 0.027 0.000 1.018 143 N CA 1.473 54.543 53.050 0.033 0.000 0.858 143 N CB -0.060 38.444 38.487 0.028 0.000 0.989 143 N HN 0.430 nan 8.380 nan 0.000 0.426 144 I N 1.164 121.748 120.570 0.025 0.000 2.252 144 I HA -0.210 3.963 4.170 0.005 0.000 0.245 144 I C 2.185 178.319 176.117 0.029 0.000 1.102 144 I CA 0.716 62.029 61.300 0.021 0.000 1.385 144 I CB -0.073 37.937 38.000 0.017 0.000 1.064 144 I HN 0.064 nan 8.210 nan 0.000 0.414 145 L N 0.302 121.545 121.223 0.034 0.000 2.027 145 L HA -0.167 4.175 4.340 0.005 0.000 0.206 145 L C 2.902 179.796 176.870 0.040 0.000 1.074 145 L CA 1.273 56.135 54.840 0.038 0.000 0.745 145 L CB -0.813 41.269 42.059 0.038 0.000 0.898 145 L HN 0.222 nan 8.230 nan 0.000 0.433 146 A N -0.028 122.814 122.820 0.038 0.000 1.927 146 A HA -0.314 4.009 4.320 0.005 0.000 0.220 146 A C 2.227 179.839 177.584 0.046 0.000 1.185 146 A CA 2.344 54.404 52.037 0.038 0.000 0.639 146 A CB -0.594 18.426 19.000 0.034 0.000 0.820 146 A HN 0.492 nan 8.150 nan 0.000 0.451 147 E N -1.300 118.926 120.200 0.043 0.000 2.216 147 E HA -0.030 4.322 4.350 0.005 0.000 0.192 147 E C 2.021 178.667 176.600 0.076 0.000 0.988 147 E CA 0.617 57.046 56.400 0.048 0.000 0.834 147 E CB -0.127 29.586 29.700 0.022 0.000 0.772 147 E HN 0.667 nan 8.360 nan 0.000 0.479 148 M N 0.089 119.732 119.600 0.071 0.000 2.175 148 M HA -0.139 4.344 4.480 0.005 0.000 0.264 148 M C 1.825 178.199 176.300 0.122 0.000 1.063 148 M CA 1.521 56.880 55.300 0.097 0.000 1.119 148 M CB 0.127 32.768 32.600 0.069 0.000 1.377 148 M HN -0.062 nan 8.290 nan 0.000 0.415 149 K N -0.427 120.024 120.400 0.085 0.000 2.314 149 K HA 0.132 4.454 4.320 0.005 0.000 0.198 149 K C 1.970 178.611 176.600 0.069 0.000 1.045 149 K CA 0.739 57.065 56.287 0.064 0.000 0.988 149 K CB -0.021 32.504 32.500 0.041 0.000 0.783 149 K HN 0.212 nan 8.250 nan 0.000 0.484 150 A N 1.468 124.342 122.820 0.090 0.000 1.858 150 A HA -0.175 4.148 4.320 0.005 0.000 0.216 150 A C 1.974 179.638 177.584 0.133 0.000 1.190 150 A CA 1.175 53.268 52.037 0.094 0.000 0.617 150 A CB -0.816 18.241 19.000 0.095 0.000 0.827 150 A HN 0.337 nan 8.150 nan 0.000 0.443 151 F N 0.551 120.505 119.950 0.006 0.000 2.095 151 F HA -0.293 4.238 4.527 0.005 0.000 0.298 151 F C 2.649 178.451 175.800 0.004 0.000 1.104 151 F CA 2.161 60.164 58.000 0.005 0.000 1.232 151 F CB -0.141 38.862 39.000 0.006 0.000 0.987 151 F HN 0.425 nan 8.300 nan 0.000 0.475 152 Q N 1.138 120.903 119.800 -0.058 0.000 2.045 152 Q HA -0.283 4.060 4.340 0.005 0.000 0.215 152 Q C 0.500 176.398 176.000 -0.170 0.000 1.026 152 Q CA 2.132 57.857 55.803 -0.130 0.000 0.885 152 Q CB -0.680 28.040 28.738 -0.029 0.000 0.984 152 Q HN 0.568 nan 8.270 nan 0.000 0.414 153 E N 0.000 120.146 120.200 -0.091 0.000 2.725 153 E HA 0.000 4.353 4.350 0.005 0.000 0.291 153 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 153 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440