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 3ht0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGAMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.457 174.700 -0.405 0.000 1.109 1 T CA 0.000 61.922 62.100 -0.296 0.000 1.349 1 T CB 0.000 68.607 68.868 -0.434 0.000 0.612 2 V N 2.468 122.149 119.914 -0.389 0.000 2.368 2 V HA 0.678 4.792 4.120 -0.010 0.000 0.266 2 V C 0.577 176.334 176.094 -0.562 0.000 1.045 2 V CA -0.419 61.606 62.300 -0.458 0.000 0.899 2 V CB 0.677 32.271 31.823 -0.382 0.000 1.006 2 V HN 1.092 nan 8.190 nan 0.000 0.470 3 A N 5.372 127.843 122.820 -0.581 0.000 2.301 3 A HA 0.782 5.096 4.320 -0.010 0.000 0.312 3 A C -1.117 176.213 177.584 -0.423 0.000 1.182 3 A CA -0.394 51.394 52.037 -0.415 0.000 0.826 3 A CB 0.478 19.324 19.000 -0.256 0.000 1.134 3 A HN 0.709 nan 8.150 nan 0.000 0.501 4 Y N 1.576 121.839 120.300 -0.062 0.000 2.331 4 Y HA 0.529 5.072 4.550 -0.011 0.000 0.338 4 Y C 0.032 175.935 175.900 0.004 0.000 0.976 4 Y CA -0.189 57.889 58.100 -0.038 0.000 1.137 4 Y CB 1.464 39.889 38.460 -0.058 0.000 1.172 4 Y HN 0.479 nan 8.280 nan 0.000 0.478 5 I N 3.294 123.943 120.570 0.131 0.000 2.404 5 I HA 0.576 4.740 4.170 -0.010 0.000 0.293 5 I C -0.182 175.988 176.117 0.088 0.000 0.992 5 I CA -0.939 60.420 61.300 0.098 0.000 1.149 5 I CB 1.582 39.620 38.000 0.064 0.000 1.315 5 I HN 0.664 nan 8.210 nan 0.000 0.446 6 A N 7.560 130.415 122.820 0.058 0.000 2.328 6 A HA 0.636 4.950 4.320 -0.010 0.000 0.284 6 A C -0.574 177.026 177.584 0.026 0.000 1.160 6 A CA -0.294 51.757 52.037 0.025 0.000 0.818 6 A CB 0.517 19.487 19.000 -0.049 0.000 1.087 6 A HN 0.756 nan 8.150 nan 0.000 0.504 7 I N 2.735 123.320 120.570 0.026 0.000 2.410 7 I HA 0.673 4.837 4.170 -0.010 0.000 0.286 7 I C 0.176 176.285 176.117 -0.013 0.000 1.009 7 I CA -0.247 61.055 61.300 0.003 0.000 1.111 7 I CB 1.415 39.407 38.000 -0.014 0.000 1.262 7 I HN 0.648 nan 8.210 nan 0.000 0.443 8 G N 4.126 112.930 108.800 0.007 0.000 2.542 8 G HA2 0.599 4.553 3.960 -0.010 0.000 0.311 8 G HA3 0.599 4.553 3.960 -0.010 0.000 0.311 8 G C -1.687 173.247 174.900 0.056 0.000 1.298 8 G CA -0.510 44.625 45.100 0.058 0.000 0.973 8 G HN 0.529 nan 8.290 nan 0.000 0.487 9 S N -0.712 115.008 115.700 0.034 0.000 2.548 9 S HA 0.395 4.859 4.470 -0.010 0.000 0.276 9 S C 0.139 174.648 174.600 -0.152 0.000 1.129 9 S CA -0.757 57.409 58.200 -0.057 0.000 0.931 9 S CB 0.976 64.078 63.200 -0.164 0.000 1.068 9 S HN 0.865 nan 8.310 nan 0.000 0.480 10 N N 3.825 122.357 118.700 -0.280 0.000 2.338 10 N HA 0.225 4.959 4.740 -0.010 0.000 0.251 10 N C -0.248 175.130 175.510 -0.220 0.000 1.199 10 N CA -0.599 52.163 53.050 -0.481 0.000 0.879 10 N CB 0.234 38.117 38.487 -1.007 0.000 1.159 10 N HN 0.318 nan 8.380 nan 0.000 0.514 11 L N 1.179 122.323 121.223 -0.132 0.000 2.461 11 L HA 0.225 4.559 4.340 -0.010 0.000 0.272 11 L C 1.536 178.394 176.870 -0.019 0.000 1.197 11 L CA 0.206 55.007 54.840 -0.066 0.000 0.836 11 L CB 0.589 42.614 42.059 -0.056 0.000 1.105 11 L HN 0.321 nan 8.230 nan 0.000 0.477 12 A N 2.463 125.286 122.820 0.005 0.000 1.908 12 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 12 A C 1.351 178.997 177.584 0.103 0.000 1.181 12 A CA 1.801 53.867 52.037 0.047 0.000 0.627 12 A CB -0.355 18.660 19.000 0.026 0.000 0.818 12 A HN 0.616 nan 8.150 nan 0.000 0.445 13 S N -0.385 115.358 115.700 0.072 0.000 2.399 13 S HA 0.472 4.936 4.470 -0.010 0.000 0.215 13 S C -2.073 172.542 174.600 0.026 0.000 1.456 13 S CA -1.087 57.172 58.200 0.098 0.000 1.199 13 S CB 1.102 64.344 63.200 0.070 0.000 1.063 13 S HN 0.301 nan 8.310 nan 0.000 0.476 14 P HA 0.158 nan 4.420 nan 0.000 0.255 14 P C 1.324 178.482 177.300 -0.238 0.000 1.248 14 P CA -0.028 62.965 63.100 -0.178 0.000 0.807 14 P CB 0.197 31.699 31.700 -0.329 0.000 1.150 15 L N 0.204 121.320 121.223 -0.178 0.000 2.046 15 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 15 L C 2.592 179.405 176.870 -0.095 0.000 1.077 15 L CA 1.481 56.224 54.840 -0.162 0.000 0.747 15 L CB -0.786 41.267 42.059 -0.010 0.000 0.896 15 L HN -0.033 nan 8.230 nan 0.000 0.432 16 E N -0.169 120.003 120.200 -0.047 0.000 2.106 16 E HA -0.279 4.065 4.350 -0.010 0.000 0.192 16 E C 2.026 178.603 176.600 -0.039 0.000 0.984 16 E CA 1.114 57.500 56.400 -0.023 0.000 0.806 16 E CB -0.231 29.468 29.700 -0.003 0.000 0.750 16 E HN 0.571 nan 8.360 nan 0.000 0.458 17 Q N 1.044 120.808 119.800 -0.061 0.000 2.079 17 Q HA -0.116 4.218 4.340 -0.010 0.000 0.200 17 Q C 2.256 178.202 176.000 -0.091 0.000 0.974 17 Q CA 1.272 57.040 55.803 -0.057 0.000 0.840 17 Q CB 0.164 28.867 28.738 -0.057 0.000 0.898 17 Q HN 0.070 nan 8.270 nan 0.000 0.430 18 V N 1.880 121.691 119.914 -0.171 0.000 2.343 18 V HA -0.246 3.868 4.120 -0.010 0.000 0.247 18 V C 1.911 177.926 176.094 -0.132 0.000 1.051 18 V CA 1.877 64.036 62.300 -0.235 0.000 1.036 18 V CB -0.606 30.910 31.823 -0.513 0.000 0.654 18 V HN 0.452 nan 8.190 nan 0.000 0.451 19 N N 0.281 118.936 118.700 -0.075 0.000 2.331 19 N HA -0.034 4.700 4.740 -0.010 0.000 0.180 19 N C 1.841 177.357 175.510 0.010 0.000 1.019 19 N CA 1.367 54.423 53.050 0.009 0.000 0.881 19 N CB -0.186 38.328 38.487 0.045 0.000 0.972 19 N HN 0.500 nan 8.380 nan 0.000 0.435 20 A N 1.095 123.912 122.820 -0.004 0.000 1.898 20 A HA 0.098 4.412 4.320 -0.010 0.000 0.216 20 A C 2.376 179.964 177.584 0.007 0.000 1.181 20 A CA 1.599 53.641 52.037 0.008 0.000 0.620 20 A CB -0.619 18.388 19.000 0.011 0.000 0.819 20 A HN 0.279 nan 8.150 nan 0.000 0.442 21 A N -0.200 122.616 122.820 -0.007 0.000 1.902 21 A HA -0.023 4.291 4.320 -0.010 0.000 0.217 21 A C 2.171 179.760 177.584 0.008 0.000 1.181 21 A CA 1.440 53.475 52.037 -0.003 0.000 0.623 21 A CB -0.602 18.385 19.000 -0.022 0.000 0.818 21 A HN 0.458 nan 8.150 nan 0.000 0.443 22 L N -0.710 120.519 121.223 0.011 0.000 2.017 22 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 22 L C 2.664 179.553 176.870 0.031 0.000 1.073 22 L CA 1.984 56.844 54.840 0.033 0.000 0.745 22 L CB -0.399 41.699 42.059 0.065 0.000 0.894 22 L HN 0.452 nan 8.230 nan 0.000 0.432 23 K N 0.136 120.554 120.400 0.029 0.000 2.032 23 K HA -0.211 4.103 4.320 -0.010 0.000 0.209 23 K C 2.122 178.735 176.600 0.021 0.000 1.048 23 K CA 1.441 57.743 56.287 0.025 0.000 0.927 23 K CB -0.112 32.402 32.500 0.024 0.000 0.712 23 K HN 0.287 nan 8.250 nan 0.000 0.441 24 A N 1.212 124.045 122.820 0.021 0.000 1.933 24 A HA -0.132 4.182 4.320 -0.010 0.000 0.218 24 A C 2.090 179.685 177.584 0.018 0.000 1.175 24 A CA 1.260 53.310 52.037 0.022 0.000 0.628 24 A CB -0.586 18.430 19.000 0.027 0.000 0.814 24 A HN 0.318 nan 8.150 nan 0.000 0.444 25 L N -0.726 120.507 121.223 0.017 0.000 2.042 25 L HA -0.157 4.177 4.340 -0.010 0.000 0.210 25 L C 2.727 179.593 176.870 -0.005 0.000 1.076 25 L CA 1.139 55.984 54.840 0.008 0.000 0.749 25 L CB -0.725 41.342 42.059 0.012 0.000 0.893 25 L HN 0.498 nan 8.230 nan 0.000 0.432 26 G N -1.139 107.665 108.800 0.007 0.000 2.509 26 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.218 26 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.218 26 G C 0.992 175.894 174.900 0.004 0.000 1.124 26 G CA 0.468 45.575 45.100 0.012 0.000 0.776 26 G HN 0.297 nan 8.290 nan 0.000 0.547 27 D N 0.084 120.481 120.400 -0.004 0.000 2.339 27 D HA 0.127 4.761 4.640 -0.010 0.000 0.217 27 D C 1.080 177.352 176.300 -0.046 0.000 1.050 27 D CA -0.257 53.736 54.000 -0.011 0.000 0.856 27 D CB 0.426 41.228 40.800 0.004 0.000 0.922 27 D HN 0.272 nan 8.370 nan 0.000 0.518 28 I N 2.539 123.058 120.570 -0.086 0.000 2.683 28 I HA 0.001 4.165 4.170 -0.010 0.000 0.286 28 I C -1.930 174.062 176.117 -0.209 0.000 1.175 28 I CA -1.385 59.777 61.300 -0.230 0.000 1.429 28 I CB 0.342 38.191 38.000 -0.253 0.000 1.371 28 I HN -0.294 nan 8.210 nan 0.000 0.569 29 P HA 0.001 nan 4.420 nan 0.000 0.268 29 P C -0.245 176.999 177.300 -0.095 0.000 1.208 29 P CA 0.013 63.036 63.100 -0.128 0.000 0.777 29 P CB 0.298 31.947 31.700 -0.085 0.000 0.875 30 E N -1.407 118.775 120.200 -0.031 0.000 2.660 30 E HA -0.173 4.171 4.350 -0.010 0.000 0.260 30 E C -0.532 176.067 176.600 -0.001 0.000 1.122 30 E CA 0.695 57.094 56.400 -0.003 0.000 0.755 30 E CB -1.681 28.022 29.700 0.005 0.000 1.345 30 E HN 0.404 nan 8.360 nan 0.000 0.421 31 S N -0.424 115.276 115.700 0.000 0.000 2.607 31 S HA 0.623 5.087 4.470 -0.010 0.000 0.273 31 S C -0.800 173.841 174.600 0.069 0.000 1.148 31 S CA -0.923 57.264 58.200 -0.021 0.000 0.833 31 S CB 2.053 65.204 63.200 -0.081 0.000 1.130 31 S HN 0.386 nan 8.310 nan 0.000 0.470 32 H N -0.734 118.295 119.070 -0.069 0.000 3.079 32 H HA 0.475 5.025 4.556 -0.010 0.000 0.356 32 H C -1.608 173.681 175.328 -0.064 0.000 1.221 32 H CA -0.860 55.154 56.048 -0.058 0.000 1.185 32 H CB 0.229 29.963 29.762 -0.048 0.000 1.882 32 H HN 0.529 nan 8.280 nan 0.000 0.543 33 I N 2.839 123.415 120.570 0.010 0.000 2.618 33 I HA -0.091 4.073 4.170 -0.010 0.000 0.284 33 I C 1.283 177.395 176.117 -0.009 0.000 1.146 33 I CA -0.021 61.256 61.300 -0.038 0.000 1.425 33 I CB 0.825 38.831 38.000 0.009 0.000 1.383 33 I HN 0.490 nan 8.210 nan 0.000 0.562 34 L N 4.832 126.003 121.223 -0.086 0.000 2.286 34 L HA 0.175 4.509 4.340 -0.010 0.000 0.203 34 L C 0.305 177.171 176.870 -0.008 0.000 1.068 34 L CA 0.866 55.680 54.840 -0.044 0.000 0.811 34 L CB 0.007 41.995 42.059 -0.117 0.000 0.989 34 L HN 0.651 nan 8.230 nan 0.000 0.467 35 T N -1.046 113.500 114.554 -0.012 0.000 2.886 35 T HA 0.487 4.831 4.350 -0.010 0.000 0.330 35 T C -1.040 173.684 174.700 0.040 0.000 1.488 35 T CA -0.474 61.637 62.100 0.019 0.000 1.054 35 T CB 2.778 71.664 68.868 0.030 0.000 1.348 35 T HN -0.315 nan 8.240 nan 0.000 0.489 36 V N 2.149 122.094 119.914 0.051 0.000 2.588 36 V HA 0.689 4.803 4.120 -0.010 0.000 0.304 36 V C 0.546 176.690 176.094 0.084 0.000 1.042 36 V CA -0.919 61.431 62.300 0.084 0.000 0.877 36 V CB 1.990 33.867 31.823 0.089 0.000 0.996 36 V HN 1.146 nan 8.190 nan 0.000 0.425 37 S N 3.522 119.310 115.700 0.146 0.000 2.617 37 S HA 0.408 4.872 4.470 -0.010 0.000 0.259 37 S C 0.430 175.084 174.600 0.089 0.000 1.301 37 S CA -0.429 57.874 58.200 0.171 0.000 0.984 37 S CB 0.933 64.311 63.200 0.297 0.000 0.954 37 S HN 0.683 nan 8.310 nan 0.000 0.572 38 S N 0.505 116.227 115.700 0.036 0.000 2.587 38 S HA 0.367 4.831 4.470 -0.010 0.000 0.260 38 S C -0.503 174.043 174.600 -0.090 0.000 1.353 38 S CA -0.179 57.877 58.200 -0.241 0.000 0.995 38 S CB -0.325 62.646 63.200 -0.382 0.000 0.912 38 S HN 0.512 nan 8.310 nan 0.000 0.568 39 F N 1.058 120.873 119.950 -0.226 0.000 2.408 39 F HA 0.461 4.986 4.527 -0.004 0.000 0.344 39 F C -0.165 175.531 175.800 -0.174 0.000 1.112 39 F CA -1.371 56.564 58.000 -0.108 0.000 1.096 39 F CB -0.043 38.909 39.000 -0.079 0.000 1.129 39 F HN 0.376 nan 8.300 nan 0.000 0.486 40 Y N 1.536 122.061 120.300 0.374 0.000 2.429 40 Y HA 0.518 5.060 4.550 -0.013 0.000 0.342 40 Y C 0.278 176.421 175.900 0.405 0.000 1.004 40 Y CA -1.023 57.268 58.100 0.319 0.000 1.075 40 Y CB 1.794 40.386 38.460 0.221 0.000 1.214 40 Y HN 0.451 nan 8.280 nan 0.000 0.455 41 R N 1.700 122.513 120.500 0.521 0.000 2.346 41 R HA 0.562 4.896 4.340 -0.010 0.000 0.311 41 R C -1.144 175.342 176.300 0.309 0.000 0.983 41 R CA -0.389 55.994 56.100 0.471 0.000 0.880 41 R CB 0.767 31.164 30.300 0.162 0.000 1.100 41 R HN 0.840 nan 8.270 nan 0.000 0.453 42 T N 2.550 117.297 114.554 0.322 0.000 2.879 42 T HA 0.444 4.788 4.350 -0.010 0.000 0.290 42 T C -2.678 172.159 174.700 0.228 0.000 0.993 42 T CA -2.374 59.861 62.100 0.224 0.000 0.975 42 T CB 1.957 70.931 68.868 0.178 0.000 0.981 42 T HN 0.353 nan 8.240 nan 0.000 0.439 43 P HA 0.180 nan 4.420 nan 0.000 0.267 43 P C -2.205 175.202 177.300 0.179 0.000 1.201 43 P CA -0.877 62.302 63.100 0.131 0.000 0.775 43 P CB -0.329 31.421 31.700 0.083 0.000 0.854 44 P HA 0.053 nan 4.420 nan 0.000 0.271 44 P C -0.382 177.012 177.300 0.156 0.000 1.233 44 P CA 0.210 63.425 63.100 0.193 0.000 0.789 44 P CB 0.557 32.323 31.700 0.110 0.000 0.951 45 L N 0.800 122.124 121.223 0.169 0.000 2.371 45 L HA 0.298 4.632 4.340 -0.010 0.000 0.272 45 L C 1.863 178.783 176.870 0.084 0.000 1.124 45 L CA 0.720 55.627 54.840 0.111 0.000 0.816 45 L CB -0.150 41.974 42.059 0.108 0.000 1.129 45 L HN 0.791 nan 8.230 nan 0.000 0.448 46 G N 4.188 113.026 108.800 0.064 0.000 2.698 46 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.337 46 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.337 46 G C -1.953 172.975 174.900 0.047 0.000 1.196 46 G CA -0.355 44.776 45.100 0.051 0.000 0.965 46 G HN 0.541 nan 8.290 nan 0.000 0.550 47 P HA 0.265 nan 4.420 nan 0.000 0.262 47 P C 0.546 177.870 177.300 0.040 0.000 1.182 47 P CA 0.458 63.581 63.100 0.037 0.000 0.761 47 P CB 0.373 32.094 31.700 0.035 0.000 0.795 48 Q N 1.039 120.858 119.800 0.032 0.000 2.482 48 Q HA -0.087 4.247 4.340 -0.010 0.000 0.209 48 Q C 0.758 176.772 176.000 0.025 0.000 0.961 48 Q CA 0.468 56.289 55.803 0.030 0.000 0.945 48 Q CB 0.054 28.805 28.738 0.023 0.000 1.012 48 Q HN 0.509 nan 8.270 nan 0.000 0.515 49 D N 1.224 121.638 120.400 0.023 0.000 2.117 49 D HA -0.126 4.508 4.640 -0.010 0.000 0.197 49 D C 0.479 176.788 176.300 0.015 0.000 0.987 49 D CA 1.045 55.055 54.000 0.017 0.000 0.829 49 D CB -0.026 40.785 40.800 0.017 0.000 0.961 49 D HN 0.326 nan 8.370 nan 0.000 0.460 50 Q N 1.144 120.956 119.800 0.020 0.000 2.421 50 Q HA 0.182 4.516 4.340 -0.010 0.000 0.255 50 Q C -2.189 173.814 176.000 0.004 0.000 1.013 50 Q CA -1.258 54.550 55.803 0.008 0.000 0.895 50 Q CB 0.161 28.910 28.738 0.017 0.000 1.271 50 Q HN 0.055 nan 8.270 nan 0.000 0.460 51 P HA -0.004 nan 4.420 nan 0.000 0.272 51 P C -0.957 176.351 177.300 0.012 0.000 1.240 51 P CA -0.240 62.859 63.100 -0.001 0.000 0.791 51 P CB 0.476 32.168 31.700 -0.013 0.000 0.978 52 D N 0.069 120.521 120.400 0.087 0.000 2.382 52 D HA 0.041 4.675 4.640 -0.010 0.000 0.240 52 D C -0.157 176.281 176.300 0.231 0.000 1.146 52 D CA 0.587 54.695 54.000 0.180 0.000 0.897 52 D CB -0.000 40.893 40.800 0.156 0.000 1.197 52 D HN 0.286 nan 8.370 nan 0.000 0.432 53 Y N 0.235 120.681 120.300 0.244 0.000 2.299 53 Y HA 0.276 4.846 4.550 0.033 0.000 0.326 53 Y C 0.495 176.565 175.900 0.283 0.000 1.164 53 Y CA -0.451 57.763 58.100 0.190 0.000 1.234 53 Y CB 1.015 39.543 38.460 0.114 0.000 1.219 53 Y HN 0.166 nan 8.280 nan 0.000 0.497 54 L N 5.079 126.370 121.223 0.113 0.000 2.272 54 L HA 0.474 4.808 4.340 -0.010 0.000 0.289 54 L C -1.112 175.752 176.870 -0.011 0.000 1.032 54 L CA -0.320 54.409 54.840 -0.184 0.000 0.810 54 L CB 0.248 41.717 42.059 -0.984 0.000 1.205 54 L HN 0.688 nan 8.230 nan 0.000 0.422 55 N N 4.103 122.879 118.700 0.127 0.000 2.238 55 N HA 0.813 5.547 4.740 -0.010 0.000 0.302 55 N C -1.193 174.449 175.510 0.221 0.000 1.072 55 N CA -0.403 52.725 53.050 0.129 0.000 0.792 55 N CB 2.317 40.883 38.487 0.130 0.000 1.425 55 N HN 0.697 nan 8.380 nan 0.000 0.478 56 A N 0.423 123.343 122.820 0.166 0.000 2.583 56 A HA 0.901 5.215 4.320 -0.010 0.000 0.289 56 A C -1.643 176.051 177.584 0.184 0.000 1.151 56 A CA -0.621 51.577 52.037 0.270 0.000 0.695 56 A CB 1.484 20.675 19.000 0.318 0.000 1.290 56 A HN 0.634 nan 8.150 nan 0.000 0.419 57 A N -0.263 122.685 122.820 0.213 0.000 2.414 57 A HA 0.729 5.043 4.320 -0.010 0.000 0.306 57 A C -1.272 176.417 177.584 0.175 0.000 1.054 57 A CA -0.479 51.659 52.037 0.169 0.000 0.724 57 A CB 1.482 20.576 19.000 0.157 0.000 1.267 57 A HN 1.490 nan 8.150 nan 0.000 0.418 58 V N 1.199 121.202 119.914 0.148 0.000 2.588 58 V HA 0.699 4.813 4.120 -0.010 0.000 0.304 58 V C 0.381 176.501 176.094 0.043 0.000 1.042 58 V CA -0.426 61.932 62.300 0.096 0.000 0.877 58 V CB 1.684 33.541 31.823 0.056 0.000 0.996 58 V HN 1.293 nan 8.190 nan 0.000 0.425 59 A N 4.995 127.794 122.820 -0.034 0.000 2.269 59 A HA 0.787 5.101 4.320 -0.010 0.000 0.302 59 A C -0.893 176.520 177.584 -0.287 0.000 1.266 59 A CA -0.250 51.599 52.037 -0.312 0.000 0.894 59 A CB 0.429 19.272 19.000 -0.263 0.000 1.147 59 A HN 0.823 nan 8.150 nan 0.000 0.537 60 L N 2.241 123.250 121.223 -0.356 0.000 2.319 60 L HA 0.565 4.899 4.340 -0.010 0.000 0.281 60 L C -0.160 176.480 176.870 -0.384 0.000 1.005 60 L CA -0.388 54.273 54.840 -0.299 0.000 0.828 60 L CB 1.694 43.638 42.059 -0.191 0.000 1.227 60 L HN 0.736 nan 8.230 nan 0.000 0.415 61 E N 3.016 122.935 120.200 -0.469 0.000 2.259 61 E HA 0.491 4.835 4.350 -0.010 0.000 0.281 61 E C -0.929 175.462 176.600 -0.349 0.000 1.037 61 E CA 0.175 56.296 56.400 -0.465 0.000 0.854 61 E CB 0.940 30.272 29.700 -0.613 0.000 1.051 61 E HN 0.604 nan 8.360 nan 0.000 0.409 62 T N 2.173 116.579 114.554 -0.247 0.000 2.923 62 T HA 0.348 4.692 4.350 -0.010 0.000 0.311 62 T C 0.022 174.682 174.700 -0.068 0.000 1.183 62 T CA -0.072 61.950 62.100 -0.130 0.000 1.020 62 T CB 0.834 69.650 68.868 -0.087 0.000 1.165 62 T HN 0.402 nan 8.240 nan 0.000 0.482 63 S N 3.304 119.002 115.700 -0.004 0.000 2.557 63 S HA 0.378 4.842 4.470 -0.010 0.000 0.223 63 S C 0.667 175.317 174.600 0.083 0.000 0.969 63 S CA -0.495 57.725 58.200 0.034 0.000 0.927 63 S CB -0.442 62.774 63.200 0.026 0.000 0.806 63 S HN 0.611 nan 8.310 nan 0.000 0.489 64 L N 2.083 123.369 121.223 0.105 0.000 2.452 64 L HA 0.497 4.831 4.340 -0.010 0.000 0.267 64 L C 0.983 177.979 176.870 0.210 0.000 1.188 64 L CA -0.521 54.401 54.840 0.136 0.000 0.821 64 L CB 0.226 42.365 42.059 0.134 0.000 1.102 64 L HN 0.292 nan 8.230 nan 0.000 0.470 65 A N 3.206 126.091 122.820 0.110 0.000 2.366 65 A HA 0.309 4.623 4.320 -0.010 0.000 0.249 65 A C -1.646 175.859 177.584 -0.131 0.000 1.084 65 A CA -1.083 50.960 52.037 0.010 0.000 0.794 65 A CB -0.070 18.915 19.000 -0.025 0.000 1.034 65 A HN 0.604 nan 8.150 nan 0.000 0.491 66 P HA -0.204 nan 4.420 nan 0.000 0.215 66 P C 1.302 178.446 177.300 -0.259 0.000 1.153 66 P CA 1.738 64.379 63.100 -0.765 0.000 0.853 66 P CB 0.082 31.225 31.700 -0.928 0.000 0.788 67 E N 0.609 120.704 120.200 -0.174 0.000 2.274 67 E HA -0.178 4.166 4.350 -0.010 0.000 0.194 67 E C 1.568 178.148 176.600 -0.033 0.000 0.996 67 E CA 1.162 57.511 56.400 -0.085 0.000 0.840 67 E CB -0.838 28.817 29.700 -0.076 0.000 0.772 67 E HN 0.338 nan 8.360 nan 0.000 0.491 68 E N 0.574 120.769 120.200 -0.008 0.000 2.072 68 E HA -0.126 4.218 4.350 -0.010 0.000 0.191 68 E C 2.132 178.827 176.600 0.158 0.000 0.985 68 E CA 0.931 57.368 56.400 0.061 0.000 0.801 68 E CB -0.153 29.601 29.700 0.089 0.000 0.750 68 E HN 0.139 nan 8.360 nan 0.000 0.452 69 L N 1.089 122.399 121.223 0.145 0.000 2.046 69 L HA -0.148 4.187 4.340 -0.010 0.000 0.208 69 L C 2.177 179.135 176.870 0.146 0.000 1.077 69 L CA 1.297 56.250 54.840 0.188 0.000 0.747 69 L CB -0.449 41.739 42.059 0.215 0.000 0.896 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 L N -0.008 121.259 121.223 0.073 0.000 2.083 70 L HA -0.208 4.126 4.340 -0.010 0.000 0.209 70 L C 2.222 179.108 176.870 0.027 0.000 1.083 70 L CA 1.649 56.518 54.840 0.047 0.000 0.752 70 L CB -1.001 41.064 42.059 0.011 0.000 0.899 70 L HN 0.364 nan 8.230 nan 0.000 0.433 71 N N -0.799 117.896 118.700 -0.009 0.000 2.094 71 N HA -0.219 4.515 4.740 -0.010 0.000 0.191 71 N C 1.870 177.311 175.510 -0.115 0.000 1.023 71 N CA 1.706 54.703 53.050 -0.089 0.000 0.857 71 N CB -0.519 37.868 38.487 -0.165 0.000 1.013 71 N HN 0.548 nan 8.380 nan 0.000 0.426 72 H N 0.063 119.140 119.070 0.012 0.000 2.363 72 H HA -0.017 4.533 4.556 -0.011 0.000 0.301 72 H C 2.088 177.425 175.328 0.015 0.000 1.074 72 H CA 1.895 57.951 56.048 0.013 0.000 1.354 72 H CB -0.374 29.400 29.762 0.020 0.000 1.397 72 H HN 0.428 nan 8.280 nan 0.000 0.516 73 T N -0.673 113.964 114.554 0.138 0.000 2.788 73 T HA -0.146 4.199 4.350 -0.010 0.000 0.268 73 T C 1.924 176.655 174.700 0.053 0.000 1.044 73 T CA 1.113 63.266 62.100 0.087 0.000 1.139 73 T CB -0.172 68.745 68.868 0.083 0.000 0.867 73 T HN 0.330 nan 8.240 nan 0.000 0.454 74 Q N 0.407 120.227 119.800 0.033 0.000 2.123 74 Q HA 0.023 4.358 4.340 -0.010 0.000 0.199 74 Q C 2.597 178.595 176.000 -0.004 0.000 0.966 74 Q CA 0.998 56.807 55.803 0.010 0.000 0.845 74 Q CB -0.183 28.552 28.738 -0.004 0.000 0.907 74 Q HN 0.573 nan 8.270 nan 0.000 0.439 75 R N 0.992 121.484 120.500 -0.013 0.000 2.083 75 R HA -0.156 4.178 4.340 -0.010 0.000 0.237 75 R C 2.058 178.359 176.300 0.002 0.000 1.137 75 R CA 1.356 57.445 56.100 -0.019 0.000 0.951 75 R CB -0.233 30.047 30.300 -0.033 0.000 0.851 75 R HN 0.228 nan 8.270 nan 0.000 0.434 76 I N 0.825 121.411 120.570 0.028 0.000 2.286 76 I HA -0.243 3.921 4.170 -0.010 0.000 0.248 76 I C 2.116 178.240 176.117 0.013 0.000 1.115 76 I CA 1.486 62.802 61.300 0.027 0.000 1.392 76 I CB -0.312 37.713 38.000 0.042 0.000 1.065 76 I HN 0.324 nan 8.210 nan 0.000 0.418 77 E N 0.822 121.030 120.200 0.013 0.000 2.077 77 E HA -0.207 4.137 4.350 -0.010 0.000 0.193 77 E C 2.331 178.925 176.600 -0.010 0.000 0.989 77 E CA 1.152 57.557 56.400 0.008 0.000 0.800 77 E CB -0.117 29.593 29.700 0.015 0.000 0.746 77 E HN 0.470 nan 8.360 nan 0.000 0.452 78 L N 0.598 121.807 121.223 -0.023 0.000 2.093 78 L HA -0.218 4.116 4.340 -0.010 0.000 0.208 78 L C 2.428 179.253 176.870 -0.075 0.000 1.085 78 L CA 1.236 56.045 54.840 -0.051 0.000 0.755 78 L CB -0.176 41.850 42.059 -0.055 0.000 0.904 78 L HN 0.138 nan 8.230 nan 0.000 0.435 79 Q N -1.028 118.742 119.800 -0.050 0.000 2.250 79 Q HA -0.060 4.274 4.340 -0.010 0.000 0.200 79 Q C 1.446 177.425 176.000 -0.035 0.000 0.941 79 Q CA 0.772 56.542 55.803 -0.056 0.000 0.872 79 Q CB 0.363 29.085 28.738 -0.027 0.000 0.965 79 Q HN 0.513 nan 8.270 nan 0.000 0.480 80 Q N -1.474 118.322 119.800 -0.006 0.000 2.164 80 Q HA 0.176 4.510 4.340 -0.010 0.000 0.226 80 Q C 1.392 177.412 176.000 0.034 0.000 0.813 80 Q CA 0.448 56.266 55.803 0.024 0.000 0.978 80 Q CB 1.032 29.784 28.738 0.022 0.000 1.149 80 Q HN 0.294 nan 8.270 nan 0.000 0.489 81 G N 1.298 110.110 108.800 0.019 0.000 2.712 81 G HA2 -0.016 3.938 3.960 -0.010 0.000 0.212 81 G HA3 -0.016 3.938 3.960 -0.010 0.000 0.212 81 G C 0.607 175.539 174.900 0.053 0.000 1.142 81 G CA -0.053 45.063 45.100 0.027 0.000 0.789 81 G HN 0.004 nan 8.290 nan 0.000 0.535 82 R N -0.467 120.085 120.500 0.087 0.000 2.637 82 R HA 0.583 4.917 4.340 -0.010 0.000 0.291 82 R C -1.510 174.994 176.300 0.340 0.000 0.963 82 R CA -0.660 55.547 56.100 0.177 0.000 0.901 82 R CB 2.825 33.223 30.300 0.163 0.000 1.160 82 R HN -0.043 nan 8.270 nan 0.000 0.457 83 V N 2.455 122.537 119.914 0.280 0.000 2.513 83 V HA 0.351 4.465 4.120 -0.010 0.000 0.299 83 V C -0.039 176.067 176.094 0.020 0.000 1.035 83 V CA -0.970 61.437 62.300 0.180 0.000 0.889 83 V CB 1.692 33.547 31.823 0.054 0.000 0.988 83 V HN 0.603 nan 8.190 nan 0.000 0.440 84 R N 4.026 124.278 120.500 -0.414 0.000 2.347 84 R HA 0.334 4.668 4.340 -0.010 0.000 0.304 84 R C -0.081 175.977 176.300 -0.403 0.000 1.072 84 R CA 0.337 55.925 56.100 -0.853 0.000 0.980 84 R CB 0.264 29.720 30.300 -1.407 0.000 0.986 84 R HN 0.721 nan 8.270 nan 0.000 0.448 85 K N 2.856 123.074 120.400 -0.303 0.000 2.526 85 K HA 0.475 4.789 4.320 -0.010 0.000 0.256 85 K C 1.214 177.699 176.600 -0.191 0.000 1.035 85 K CA -0.302 55.878 56.287 -0.179 0.000 1.011 85 K CB 0.382 32.821 32.500 -0.101 0.000 1.343 85 K HN 0.582 nan 8.250 nan 0.000 0.510 86 A N 1.195 123.942 122.820 -0.122 0.000 1.859 86 A HA -0.235 4.079 4.320 -0.010 0.000 0.218 86 A C 1.254 178.768 177.584 -0.116 0.000 1.242 86 A CA 2.119 54.094 52.037 -0.104 0.000 0.661 86 A CB -0.582 18.379 19.000 -0.066 0.000 0.842 86 A HN 0.732 nan 8.150 nan 0.000 0.455 87 E N -1.164 118.982 120.200 -0.089 0.000 2.624 87 E HA 0.224 4.568 4.350 -0.010 0.000 0.210 87 E C -0.077 176.485 176.600 -0.062 0.000 0.997 87 E CA -0.086 56.271 56.400 -0.071 0.000 0.999 87 E CB 0.453 30.132 29.700 -0.036 0.000 1.040 87 E HN 0.693 nan 8.360 nan 0.000 0.469 88 R N -1.380 119.061 120.500 -0.100 0.000 2.643 88 R HA 0.409 4.743 4.340 -0.010 0.000 0.269 88 R C -1.493 174.747 176.300 -0.100 0.000 1.037 88 R CA -0.930 55.147 56.100 -0.039 0.000 0.894 88 R CB 0.472 30.782 30.300 0.017 0.000 1.238 88 R HN -0.119 nan 8.270 nan 0.000 0.459 89 W N 1.726 123.025 121.300 -0.001 0.000 2.266 89 W HA 0.435 5.087 4.660 -0.014 0.000 0.317 89 W C 1.079 177.597 176.519 -0.002 0.000 1.310 89 W CA 0.563 57.907 57.345 -0.001 0.000 1.207 89 W CB 1.338 30.798 29.460 -0.001 0.000 1.199 89 W HN 0.858 nan 8.180 nan 0.000 0.544 90 G N 3.619 112.549 108.800 0.216 0.000 2.621 90 G HA2 0.459 4.413 3.960 -0.010 0.000 0.271 90 G HA3 0.459 4.413 3.960 -0.010 0.000 0.271 90 G C -2.453 172.533 174.900 0.142 0.000 1.236 90 G CA -1.075 44.103 45.100 0.131 0.000 0.958 90 G HN 0.203 nan 8.290 nan 0.000 0.512 91 P HA 0.241 nan 4.420 nan 0.000 0.277 91 P C -0.152 177.186 177.300 0.065 0.000 1.271 91 P CA -0.814 62.328 63.100 0.069 0.000 0.795 91 P CB 0.520 32.250 31.700 0.050 0.000 1.101 92 R N 0.313 120.843 120.500 0.050 0.000 2.484 92 R HA 0.111 4.445 4.340 -0.010 0.000 0.293 92 R C 0.428 176.753 176.300 0.043 0.000 1.023 92 R CA 0.816 56.942 56.100 0.044 0.000 1.037 92 R CB -0.306 30.017 30.300 0.037 0.000 0.951 92 R HN 0.600 nan 8.270 nan 0.000 0.418 93 T N 1.602 116.177 114.554 0.035 0.000 3.040 93 T HA 0.131 4.475 4.350 -0.010 0.000 0.266 93 T C 0.098 174.807 174.700 0.015 0.000 1.005 93 T CA -0.467 61.641 62.100 0.014 0.000 0.906 93 T CB 0.306 69.168 68.868 -0.010 0.000 1.082 93 T HN 0.339 nan 8.240 nan 0.000 0.531 94 L N 2.202 123.439 121.223 0.025 0.000 2.296 94 L HA 0.782 5.116 4.340 -0.010 0.000 0.286 94 L C -1.649 175.246 176.870 0.042 0.000 1.023 94 L CA -0.497 54.355 54.840 0.020 0.000 0.812 94 L CB 1.712 43.775 42.059 0.006 0.000 1.223 94 L HN 0.041 nan 8.230 nan 0.000 0.421 95 D N 4.344 124.776 120.400 0.053 0.000 2.492 95 D HA 0.464 5.098 4.640 -0.010 0.000 0.248 95 D C -1.465 174.864 176.300 0.049 0.000 1.101 95 D CA -0.088 53.950 54.000 0.063 0.000 0.840 95 D CB 1.099 41.953 40.800 0.090 0.000 1.209 95 D HN 0.537 nan 8.370 nan 0.000 0.524 96 L N 3.582 124.837 121.223 0.053 0.000 2.318 96 L HA 0.483 4.817 4.340 -0.010 0.000 0.277 96 L C -0.740 176.177 176.870 0.078 0.000 1.008 96 L CA -0.859 54.014 54.840 0.055 0.000 0.846 96 L CB 1.444 43.533 42.059 0.050 0.000 1.220 96 L HN 0.277 nan 8.230 nan 0.000 0.423 97 D N 3.532 123.982 120.400 0.084 0.000 2.350 97 D HA 0.476 5.110 4.640 -0.010 0.000 0.245 97 D C -0.087 176.294 176.300 0.135 0.000 1.036 97 D CA -0.242 53.839 54.000 0.135 0.000 0.848 97 D CB 2.791 43.688 40.800 0.163 0.000 1.307 97 D HN 0.254 nan 8.370 nan 0.000 0.469 98 I N 2.830 123.502 120.570 0.169 0.000 2.322 98 I HA 0.094 4.258 4.170 -0.010 0.000 0.292 98 I C 1.644 177.885 176.117 0.206 0.000 1.060 98 I CA -0.096 61.310 61.300 0.176 0.000 1.309 98 I CB 0.676 38.785 38.000 0.180 0.000 1.415 98 I HN 0.274 nan 8.210 nan 0.000 0.492 99 M N 5.822 125.526 119.600 0.173 0.000 2.160 99 M HA 0.131 4.605 4.480 -0.010 0.000 0.264 99 M C 0.185 176.587 176.300 0.170 0.000 1.073 99 M CA 1.479 56.876 55.300 0.161 0.000 1.142 99 M CB 0.244 32.889 32.600 0.075 0.000 1.358 99 M HN 0.410 nan 8.290 nan 0.000 0.422 100 L N -1.638 119.693 121.223 0.179 0.000 2.424 100 L HA 0.444 4.778 4.340 -0.010 0.000 0.258 100 L C -1.540 175.472 176.870 0.237 0.000 0.995 100 L CA -0.679 54.263 54.840 0.170 0.000 0.821 100 L CB 2.741 44.840 42.059 0.067 0.000 1.383 100 L HN -0.073 nan 8.230 nan 0.000 0.410 101 F N 1.688 121.675 119.950 0.063 0.000 2.646 101 F HA 0.619 5.139 4.527 -0.011 0.000 0.364 101 F C 0.780 176.595 175.800 0.026 0.000 1.137 101 F CA 0.344 58.364 58.000 0.034 0.000 1.085 101 F CB 0.921 39.938 39.000 0.029 0.000 1.331 101 F HN 0.686 nan 8.300 nan 0.000 0.472 102 G N 5.109 113.804 108.800 -0.175 0.000 2.634 102 G HA2 -0.443 3.511 3.960 -0.010 0.000 0.309 102 G HA3 -0.443 3.511 3.960 -0.010 0.000 0.309 102 G C 0.519 175.441 174.900 0.037 0.000 1.265 102 G CA 0.758 45.809 45.100 -0.081 0.000 0.998 102 G HN 1.057 nan 8.290 nan 0.000 0.551 103 N N 1.454 120.190 118.700 0.060 0.000 2.238 103 N HA 0.181 4.915 4.740 -0.010 0.000 0.222 103 N C 0.282 175.853 175.510 0.102 0.000 1.133 103 N CA 0.685 53.777 53.050 0.070 0.000 0.854 103 N CB 0.185 38.703 38.487 0.052 0.000 1.041 103 N HN 0.810 nan 8.380 nan 0.000 0.510 104 E N 0.203 120.493 120.200 0.149 0.000 2.383 104 E HA 0.195 4.539 4.350 -0.010 0.000 0.264 104 E C -0.593 176.082 176.600 0.125 0.000 1.050 104 E CA -0.302 56.187 56.400 0.149 0.000 0.896 104 E CB 1.735 31.562 29.700 0.211 0.000 0.982 104 E HN -0.062 nan 8.360 nan 0.000 0.424 105 V N 4.868 124.835 119.914 0.089 0.000 2.370 105 V HA 0.260 4.374 4.120 -0.010 0.000 0.283 105 V C -0.173 175.949 176.094 0.047 0.000 1.023 105 V CA -0.601 61.745 62.300 0.076 0.000 0.857 105 V CB 0.899 32.762 31.823 0.066 0.000 0.985 105 V HN 0.482 nan 8.190 nan 0.000 0.443 106 I N 4.436 125.029 120.570 0.039 0.000 2.465 106 I HA 0.480 4.644 4.170 -0.010 0.000 0.291 106 I C -0.427 175.693 176.117 0.005 0.000 1.014 106 I CA -0.657 60.645 61.300 0.003 0.000 1.093 106 I CB 1.790 39.771 38.000 -0.031 0.000 1.267 106 I HN 0.656 nan 8.210 nan 0.000 0.431 107 N N 3.562 122.258 118.700 -0.007 0.000 2.727 107 N HA 0.325 5.059 4.740 -0.010 0.000 0.252 107 N C -0.341 175.157 175.510 -0.021 0.000 1.283 107 N CA -0.422 52.622 53.050 -0.010 0.000 0.782 107 N CB 1.653 40.139 38.487 -0.003 0.000 1.199 107 N HN 0.716 nan 8.380 nan 0.000 0.520 108 T N -2.672 111.864 114.554 -0.030 0.000 2.905 108 T HA 0.385 4.729 4.350 -0.010 0.000 0.283 108 T C 1.005 175.682 174.700 -0.037 0.000 1.031 108 T CA -0.564 61.516 62.100 -0.034 0.000 1.002 108 T CB 1.431 70.276 68.868 -0.040 0.000 1.200 108 T HN -0.012 nan 8.240 nan 0.000 0.560 109 E N -0.044 120.134 120.200 -0.037 0.000 2.118 109 E HA -0.065 4.279 4.350 -0.010 0.000 0.195 109 E C 2.244 178.819 176.600 -0.043 0.000 0.992 109 E CA 1.316 57.692 56.400 -0.039 0.000 0.804 109 E CB -0.114 29.565 29.700 -0.034 0.000 0.741 109 E HN 0.500 nan 8.360 nan 0.000 0.458 110 R N -0.695 119.781 120.500 -0.040 0.000 2.189 110 R HA 0.266 4.600 4.340 -0.010 0.000 0.203 110 R C 0.147 176.427 176.300 -0.034 0.000 1.012 110 R CA 0.254 56.332 56.100 -0.037 0.000 1.015 110 R CB 0.521 30.800 30.300 -0.035 0.000 0.938 110 R HN 0.080 nan 8.270 nan 0.000 0.472 111 L N 0.851 122.052 121.223 -0.037 0.000 2.409 111 L HA 0.353 4.687 4.340 -0.010 0.000 0.272 111 L C -0.993 175.864 176.870 -0.022 0.000 0.980 111 L CA -0.419 54.404 54.840 -0.027 0.000 0.826 111 L CB 2.680 44.714 42.059 -0.041 0.000 1.268 111 L HN -0.101 nan 8.230 nan 0.000 0.407 112 T N 3.002 117.551 114.554 -0.008 0.000 2.809 112 T HA 0.559 4.903 4.350 -0.010 0.000 0.296 112 T C -0.543 174.191 174.700 0.058 0.000 1.015 112 T CA -0.333 61.773 62.100 0.010 0.000 0.954 112 T CB 1.438 70.298 68.868 -0.014 0.000 0.950 112 T HN 0.157 nan 8.240 nan 0.000 0.450 113 V N 6.153 126.111 119.914 0.074 0.000 2.638 113 V HA 0.427 4.541 4.120 -0.010 0.000 0.306 113 V C -2.408 173.764 176.094 0.130 0.000 1.052 113 V CA -2.409 59.964 62.300 0.122 0.000 0.885 113 V CB 2.161 34.056 31.823 0.122 0.000 0.999 113 V HN 0.584 nan 8.190 nan 0.000 0.424 114 P HA 0.013 nan 4.420 nan 0.000 0.267 114 P C -0.114 177.320 177.300 0.224 0.000 1.200 114 P CA 0.033 63.266 63.100 0.222 0.000 0.772 114 P CB 0.200 32.093 31.700 0.322 0.000 0.855 115 H N 3.049 122.204 119.070 0.141 0.000 3.140 115 H HA -0.145 4.405 4.556 -0.011 0.000 0.316 115 H C 0.866 176.258 175.328 0.106 0.000 0.986 115 H CA 0.516 56.645 56.048 0.134 0.000 1.397 115 H CB 0.388 30.197 29.762 0.078 0.000 1.377 115 H HN 0.513 nan 8.280 nan 0.000 0.585 116 Y N 3.145 123.290 120.300 -0.258 0.000 2.403 116 Y HA -0.102 4.441 4.550 -0.012 0.000 0.291 116 Y C 1.051 176.968 175.900 0.029 0.000 1.143 116 Y CA 1.373 59.412 58.100 -0.102 0.000 1.257 116 Y CB -0.002 38.358 38.460 -0.167 0.000 0.984 116 Y HN 0.533 nan 8.280 nan 0.000 0.550 117 D N -0.322 119.721 120.400 -0.596 0.000 2.503 117 D HA 0.039 4.673 4.640 -0.010 0.000 0.218 117 D C 1.894 178.105 176.300 -0.148 0.000 1.183 117 D CA 0.430 54.134 54.000 -0.492 0.000 0.827 117 D CB -0.221 40.039 40.800 -0.899 0.000 1.034 117 D HN 0.466 nan 8.370 nan 0.000 0.510 118 M N -0.655 118.963 119.600 0.030 0.000 2.202 118 M HA -0.077 4.397 4.480 -0.010 0.000 0.262 118 M C 1.200 177.454 176.300 -0.077 0.000 1.063 118 M CA 1.311 56.575 55.300 -0.059 0.000 1.097 118 M CB -0.325 32.289 32.600 0.024 0.000 1.382 118 M HN -0.191 nan 8.290 nan 0.000 0.413 119 K N 0.551 120.919 120.400 -0.053 0.000 2.504 119 K HA 0.030 4.344 4.320 -0.010 0.000 0.195 119 K C 0.840 177.451 176.600 0.018 0.000 1.036 119 K CA 0.548 56.800 56.287 -0.059 0.000 0.984 119 K CB -0.226 32.198 32.500 -0.127 0.000 0.788 119 K HN 0.502 nan 8.250 nan 0.000 0.488 120 N N 0.777 119.455 118.700 -0.037 0.000 2.236 120 N HA 0.026 4.760 4.740 -0.010 0.000 0.196 120 N C -0.375 175.001 175.510 -0.223 0.000 1.114 120 N CA 0.274 53.335 53.050 0.017 0.000 0.859 120 N CB 0.627 39.103 38.487 -0.018 0.000 0.982 120 N HN 0.068 nan 8.380 nan 0.000 0.493 121 R N -0.013 120.260 120.500 -0.379 0.000 2.310 121 R HA 0.307 4.641 4.340 -0.010 0.000 0.316 121 R C 1.108 177.025 176.300 -0.638 0.000 1.004 121 R CA -0.349 55.473 56.100 -0.463 0.000 0.900 121 R CB 1.056 31.174 30.300 -0.305 0.000 1.152 121 R HN -0.045 nan 8.270 nan 0.000 0.513 122 G N 1.902 110.163 108.800 -0.899 0.000 2.475 122 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.220 122 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.220 122 G C 1.354 176.124 174.900 -0.217 0.000 1.125 122 G CA 1.043 45.751 45.100 -0.652 0.000 0.755 122 G HN 0.626 nan 8.290 nan 0.000 0.565 123 A N -0.116 122.600 122.820 -0.174 0.000 2.070 123 A HA 0.122 4.436 4.320 -0.010 0.000 0.220 123 A C 2.367 179.893 177.584 -0.096 0.000 1.159 123 A CA 1.684 53.675 52.037 -0.076 0.000 0.656 123 A CB -0.218 18.730 19.000 -0.085 0.000 0.800 123 A HN 0.445 nan 8.150 nan 0.000 0.453 124 M N -1.560 117.935 119.600 -0.175 0.000 2.557 124 M HA 0.179 4.653 4.480 -0.010 0.000 0.262 124 M C 1.907 178.122 176.300 -0.141 0.000 1.168 124 M CA 0.604 55.814 55.300 -0.150 0.000 1.194 124 M CB -0.112 32.368 32.600 -0.200 0.000 1.311 124 M HN 0.316 nan 8.290 nan 0.000 0.489 125 L N -1.321 119.758 121.223 -0.240 0.000 2.093 125 L HA -0.157 4.177 4.340 -0.010 0.000 0.208 125 L C 2.100 178.844 176.870 -0.210 0.000 1.085 125 L CA 1.519 56.202 54.840 -0.261 0.000 0.755 125 L CB -0.539 41.265 42.059 -0.424 0.000 0.904 125 L HN 0.416 nan 8.230 nan 0.000 0.435 126 W N 0.642 121.840 121.300 -0.170 0.000 2.378 126 W HA -0.106 4.547 4.660 -0.013 0.000 0.313 126 W C -0.199 176.196 176.519 -0.208 0.000 1.197 126 W CA 0.295 57.520 57.345 -0.199 0.000 1.304 126 W CB -1.559 27.661 29.460 -0.401 0.000 1.148 126 W HN 0.096 nan 8.180 nan 0.000 0.494 127 P HA -0.174 nan 4.420 nan 0.000 0.217 127 P C 1.655 179.042 177.300 0.145 0.000 1.150 127 P CA 1.232 64.397 63.100 0.108 0.000 0.832 127 P CB -0.240 31.576 31.700 0.193 0.000 0.787 128 L N -1.373 119.892 121.223 0.071 0.000 2.056 128 L HA -0.074 4.260 4.340 -0.010 0.000 0.207 128 L C 2.249 179.148 176.870 0.048 0.000 1.078 128 L CA 1.674 56.514 54.840 0.000 0.000 0.749 128 L CB -1.468 40.529 42.059 -0.104 0.000 0.901 128 L HN -0.168 nan 8.230 nan 0.000 0.433 129 F N 0.579 120.513 119.950 -0.027 0.000 2.216 129 F HA -0.192 4.329 4.527 -0.011 0.000 0.300 129 F C 2.475 178.326 175.800 0.084 0.000 1.085 129 F CA 1.865 59.877 58.000 0.020 0.000 1.326 129 F CB -0.297 38.736 39.000 0.055 0.000 1.027 129 F HN 0.371 nan 8.300 nan 0.000 0.497 130 E N 0.672 120.944 120.200 0.119 0.000 2.077 130 E HA -0.235 4.109 4.350 -0.010 0.000 0.193 130 E C 2.130 178.717 176.600 -0.021 0.000 0.989 130 E CA 2.007 58.436 56.400 0.049 0.000 0.800 130 E CB -0.389 29.441 29.700 0.217 0.000 0.746 130 E HN 0.663 nan 8.360 nan 0.000 0.452 131 I N -3.255 117.330 120.570 0.024 0.000 3.783 131 I HA 0.329 4.493 4.170 -0.010 0.000 0.310 131 I C 0.748 176.869 176.117 0.007 0.000 1.274 131 I CA 0.293 61.615 61.300 0.037 0.000 1.294 131 I CB 0.792 38.860 38.000 0.114 0.000 1.051 131 I HN 0.023 nan 8.210 nan 0.000 0.435 132 A N 2.306 125.085 122.820 -0.069 0.000 3.453 132 A HA 0.487 4.801 4.320 -0.010 0.000 0.262 132 A C -1.963 175.547 177.584 -0.124 0.000 1.026 132 A CA -0.702 51.279 52.037 -0.094 0.000 0.938 132 A CB -0.177 18.711 19.000 -0.186 0.000 1.246 132 A HN 0.100 nan 8.150 nan 0.000 0.546 133 P HA -0.131 nan 4.420 nan 0.000 0.220 133 P C 0.453 177.756 177.300 0.005 0.000 1.148 133 P CA 1.264 64.166 63.100 -0.329 0.000 0.803 133 P CB 0.409 31.785 31.700 -0.540 0.000 0.782 134 E N -0.466 119.726 120.200 -0.013 0.000 2.444 134 E HA 0.127 4.471 4.350 -0.010 0.000 0.191 134 E C 0.760 177.374 176.600 0.023 0.000 1.041 134 E CA -0.671 55.746 56.400 0.028 0.000 0.883 134 E CB -0.393 29.313 29.700 0.010 0.000 1.024 134 E HN 0.320 nan 8.360 nan 0.000 0.470 135 L N 1.502 122.722 121.223 -0.005 0.000 2.525 135 L HA -0.013 4.321 4.340 -0.010 0.000 0.278 135 L C -0.431 176.434 176.870 -0.010 0.000 1.218 135 L CA 0.058 54.856 54.840 -0.069 0.000 0.878 135 L CB 0.541 42.468 42.059 -0.219 0.000 1.127 135 L HN -0.237 nan 8.230 nan 0.000 0.492 136 V N 5.368 125.270 119.914 -0.020 0.000 2.495 136 V HA 0.354 4.468 4.120 -0.010 0.000 0.298 136 V C -0.063 176.052 176.094 0.035 0.000 1.031 136 V CA -0.621 61.721 62.300 0.071 0.000 0.871 136 V CB 1.449 33.312 31.823 0.067 0.000 0.988 136 V HN 0.480 nan 8.190 nan 0.000 0.432 137 F N 4.751 124.703 119.950 0.003 0.000 2.403 137 F HA 0.323 4.843 4.527 -0.011 0.000 0.320 137 F C -1.003 174.812 175.800 0.025 0.000 1.176 137 F CA -1.556 56.452 58.000 0.013 0.000 1.206 137 F CB 0.240 39.245 39.000 0.008 0.000 1.235 137 F HN 0.346 nan 8.300 nan 0.000 0.565 138 P HA -0.191 nan 4.420 nan 0.000 0.217 138 P C 0.755 178.127 177.300 0.120 0.000 1.148 138 P CA 1.694 64.875 63.100 0.135 0.000 0.828 138 P CB -0.012 31.767 31.700 0.130 0.000 0.783 139 D N -2.284 118.198 120.400 0.136 0.000 2.340 139 D HA 0.080 4.714 4.640 -0.010 0.000 0.220 139 D C 1.401 177.743 176.300 0.069 0.000 1.039 139 D CA 0.682 54.731 54.000 0.082 0.000 0.866 139 D CB -0.667 40.166 40.800 0.055 0.000 0.913 139 D HN 0.250 nan 8.370 nan 0.000 0.523 140 G N 0.128 108.988 108.800 0.099 0.000 2.195 140 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.224 140 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.224 140 G C -0.067 174.877 174.900 0.074 0.000 0.990 140 G CA -0.074 45.072 45.100 0.077 0.000 0.639 140 G HN 0.445 nan 8.290 nan 0.000 0.514 141 E N 0.739 120.978 120.200 0.065 0.000 2.413 141 E HA 0.469 4.813 4.350 -0.010 0.000 0.263 141 E C 0.710 177.397 176.600 0.146 0.000 1.015 141 E CA 0.307 56.714 56.400 0.011 0.000 0.916 141 E CB 0.510 30.103 29.700 -0.177 0.000 0.947 141 E HN 0.387 nan 8.360 nan 0.000 0.440 142 M N 2.850 122.511 119.600 0.102 0.000 2.363 142 M HA 0.083 4.557 4.480 -0.010 0.000 0.343 142 M C 0.876 177.290 176.300 0.191 0.000 1.165 142 M CA -0.563 54.837 55.300 0.167 0.000 1.046 142 M CB 1.417 34.071 32.600 0.091 0.000 1.648 142 M HN 0.555 nan 8.290 nan 0.000 0.452 143 L N 3.160 124.561 121.223 0.298 0.000 2.043 143 L HA -0.179 4.155 4.340 -0.010 0.000 0.212 143 L C 2.402 179.310 176.870 0.063 0.000 1.075 143 L CA 2.124 57.127 54.840 0.271 0.000 0.752 143 L CB -0.683 41.513 42.059 0.229 0.000 0.891 143 L HN 0.756 nan 8.230 nan 0.000 0.432 144 R N -0.697 119.858 120.500 0.092 0.000 2.105 144 R HA -0.235 4.099 4.340 -0.010 0.000 0.239 144 R C 2.330 178.596 176.300 -0.055 0.000 1.135 144 R CA 1.967 58.061 56.100 -0.010 0.000 0.967 144 R CB -0.403 29.977 30.300 0.133 0.000 0.861 144 R HN 0.702 nan 8.270 nan 0.000 0.442 145 Q N 0.520 120.312 119.800 -0.014 0.000 2.084 145 Q HA -0.169 4.165 4.340 -0.010 0.000 0.202 145 Q C 2.134 178.109 176.000 -0.041 0.000 0.978 145 Q CA 1.762 57.555 55.803 -0.017 0.000 0.844 145 Q CB -0.137 28.589 28.738 -0.021 0.000 0.898 145 Q HN 0.454 nan 8.270 nan 0.000 0.426 146 I N 0.766 121.283 120.570 -0.089 0.000 2.226 146 I HA -0.318 3.846 4.170 -0.010 0.000 0.245 146 I C 2.340 178.357 176.117 -0.168 0.000 1.100 146 I CA 0.982 62.202 61.300 -0.134 0.000 1.374 146 I CB -0.217 37.691 38.000 -0.153 0.000 1.057 146 I HN 0.239 nan 8.210 nan 0.000 0.413 147 L N -0.306 120.784 121.223 -0.222 0.000 2.056 147 L HA -0.249 4.086 4.340 -0.010 0.000 0.207 147 L C 2.720 179.445 176.870 -0.241 0.000 1.078 147 L CA 1.504 56.143 54.840 -0.334 0.000 0.749 147 L CB -0.792 40.879 42.059 -0.646 0.000 0.901 147 L HN 0.339 nan 8.230 nan 0.000 0.433 148 H N -0.457 118.472 119.070 -0.235 0.000 2.353 148 H HA -0.152 4.398 4.556 -0.010 0.000 0.300 148 H C 2.164 177.395 175.328 -0.162 0.000 1.090 148 H CA 2.137 58.090 56.048 -0.157 0.000 1.327 148 H CB 0.051 29.747 29.762 -0.109 0.000 1.383 148 H HN 0.082 nan 8.280 nan 0.000 0.508 149 T N 0.643 115.090 114.554 -0.178 0.000 2.777 149 T HA -0.051 4.293 4.350 -0.010 0.000 0.266 149 T C 1.931 176.434 174.700 -0.328 0.000 1.040 149 T CA 1.117 63.081 62.100 -0.227 0.000 1.141 149 T CB 0.058 68.844 68.868 -0.136 0.000 0.868 149 T HN 0.276 nan 8.240 nan 0.000 0.444 150 R N 0.718 120.957 120.500 -0.435 0.000 2.173 150 R HA 0.364 4.698 4.340 -0.010 0.000 0.208 150 R C 1.484 177.402 176.300 -0.637 0.000 1.035 150 R CA 0.667 56.360 56.100 -0.679 0.000 1.004 150 R CB -0.736 28.784 30.300 -1.300 0.000 0.917 150 R HN 0.382 nan 8.270 nan 0.000 0.462 151 A N 1.422 123.971 122.820 -0.452 0.000 2.687 151 A HA -0.214 4.100 4.320 -0.010 0.000 0.299 151 A C -0.226 177.291 177.584 -0.111 0.000 1.497 151 A CA 0.326 52.229 52.037 -0.224 0.000 0.751 151 A CB -2.567 16.320 19.000 -0.189 0.000 1.048 151 A HN 0.200 nan 8.150 nan 0.000 0.464 152 F N 0.994 120.955 119.950 0.018 0.000 2.602 152 F HA 0.222 4.744 4.527 -0.007 0.000 0.367 152 F C 1.169 177.153 175.800 0.306 0.000 1.126 152 F CA 0.449 58.523 58.000 0.123 0.000 1.321 152 F CB 0.303 39.346 39.000 0.072 0.000 1.094 152 F HN 0.374 nan 8.300 nan 0.000 0.594 153 D N 2.641 123.296 120.400 0.426 0.000 2.423 153 D HA 0.033 4.667 4.640 -0.010 0.000 0.238 153 D C 0.174 176.632 176.300 0.264 0.000 1.142 153 D CA 0.095 54.256 54.000 0.268 0.000 0.884 153 D CB 0.555 41.449 40.800 0.156 0.000 1.199 153 D HN 0.354 nan 8.370 nan 0.000 0.438 154 K N 1.230 121.576 120.400 -0.091 0.000 2.295 154 K HA 0.283 4.597 4.320 -0.010 0.000 0.270 154 K C 0.002 176.405 176.600 -0.330 0.000 1.011 154 K CA -0.363 55.538 56.287 -0.644 0.000 0.953 154 K CB 0.753 32.859 32.500 -0.657 0.000 0.956 154 K HN 0.256 nan 8.250 nan 0.000 0.477 155 L N 2.490 123.482 121.223 -0.384 0.000 2.343 155 L HA 0.234 4.568 4.340 -0.010 0.000 0.275 155 L C 0.128 177.054 176.870 0.094 0.000 1.056 155 L CA -1.068 53.754 54.840 -0.029 0.000 0.804 155 L CB 1.009 43.125 42.059 0.095 0.000 1.203 155 L HN 0.545 nan 8.230 nan 0.000 0.440 156 N N 1.856 120.618 118.700 0.104 0.000 2.518 156 N HA 0.151 4.885 4.740 -0.010 0.000 0.266 156 N C -0.415 175.176 175.510 0.135 0.000 1.196 156 N CA -0.160 52.939 53.050 0.081 0.000 0.947 156 N CB 0.647 39.145 38.487 0.019 0.000 1.098 156 N HN 0.417 nan 8.380 nan 0.000 0.450 157 K N 0.532 120.948 120.400 0.028 0.000 2.258 157 K HA 0.058 4.372 4.320 -0.010 0.000 0.264 157 K C 0.632 177.271 176.600 0.066 0.000 1.007 157 K CA -0.398 55.850 56.287 -0.065 0.000 0.941 157 K CB 1.050 33.455 32.500 -0.159 0.000 0.966 157 K HN 0.471 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.281 121.300 -0.032 0.000 2.388 158 W HA 0.000 4.640 4.660 -0.034 0.000 0.303 158 W CA 0.000 57.371 57.345 0.044 0.000 1.226 158 W CB 0.000 29.542 29.460 0.136 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535