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 3fjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEALFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.032 0.000 1.145 2 N N 3.163 121.877 118.700 0.024 0.000 2.430 2 N HA 0.501 5.241 4.740 -0.001 0.000 0.265 2 N C -0.588 174.851 175.510 -0.119 0.000 1.100 2 N CA 0.115 53.151 53.050 -0.023 0.000 0.961 2 N CB 1.650 40.154 38.487 0.030 0.000 1.075 2 N HN 0.295 nan 8.380 nan 0.000 0.478 3 L N 3.308 124.430 121.223 -0.169 0.000 2.330 3 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 3 L C -1.964 174.848 176.870 -0.096 0.000 1.013 3 L CA -1.938 52.791 54.840 -0.186 0.000 0.816 3 L CB 1.628 43.521 42.059 -0.276 0.000 1.287 3 L HN 0.264 nan 8.230 nan 0.000 0.435 4 P HA 0.189 nan 4.420 nan 0.000 0.277 4 P C -2.176 175.084 177.300 -0.066 0.000 1.240 4 P CA -1.252 61.816 63.100 -0.053 0.000 0.798 4 P CB 0.414 32.090 31.700 -0.039 0.000 0.979 5 P HA 0.001 nan 4.420 nan 0.000 0.229 5 P C 0.964 178.209 177.300 -0.092 0.000 1.160 5 P CA 0.518 63.582 63.100 -0.061 0.000 0.777 5 P CB -0.089 31.590 31.700 -0.036 0.000 0.814 6 G N 1.229 109.966 108.800 -0.106 0.000 2.716 6 G HA2 0.216 4.175 3.960 -0.001 0.000 0.251 6 G HA3 0.216 4.175 3.960 -0.001 0.000 0.251 6 G C -0.012 174.708 174.900 -0.300 0.000 1.224 6 G CA -0.267 44.743 45.100 -0.149 0.000 0.891 6 G HN 0.461 nan 8.290 nan 0.000 0.561 7 N N -3.022 115.483 118.700 -0.326 0.000 2.966 7 N HA 0.478 5.217 4.740 -0.001 0.000 0.314 7 N C -0.717 174.474 175.510 -0.533 0.000 1.397 7 N CA -0.891 51.856 53.050 -0.505 0.000 0.776 7 N CB 0.988 39.343 38.487 -0.221 0.000 1.576 7 N HN 0.346 nan 8.380 nan 0.000 0.592 8 Y N -1.318 119.004 120.300 0.037 0.000 2.584 8 Y HA 0.452 5.002 4.550 -0.001 0.000 0.254 8 Y C 1.225 177.144 175.900 0.032 0.000 1.177 8 Y CA -0.639 57.486 58.100 0.040 0.000 1.216 8 Y CB 0.125 38.617 38.460 0.053 0.000 1.172 8 Y HN 0.452 nan 8.280 nan 0.000 0.529 9 K N 1.124 121.584 120.400 0.100 0.000 2.032 9 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 9 K C 0.351 176.989 176.600 0.063 0.000 1.048 9 K CA 1.389 57.719 56.287 0.073 0.000 0.927 9 K CB 0.044 32.564 32.500 0.034 0.000 0.712 9 K HN 0.240 nan 8.250 nan 0.000 0.441 10 K N 0.561 120.992 120.400 0.052 0.000 2.221 10 K HA 0.297 4.616 4.320 -0.001 0.000 0.243 10 K C -2.600 174.027 176.600 0.046 0.000 0.968 10 K CA -2.297 54.012 56.287 0.038 0.000 0.846 10 K CB 1.521 34.032 32.500 0.019 0.000 1.141 10 K HN -0.118 nan 8.250 nan 0.000 0.434 11 P HA 0.114 nan 4.420 nan 0.000 0.272 11 P C -1.026 176.285 177.300 0.018 0.000 1.230 11 P CA -0.182 62.929 63.100 0.017 0.000 0.788 11 P CB 0.805 32.499 31.700 -0.009 0.000 0.949 12 K N 0.791 121.203 120.400 0.020 0.000 2.466 12 K HA 0.564 4.884 4.320 -0.001 0.000 0.260 12 K C -0.420 176.196 176.600 0.026 0.000 1.011 12 K CA -0.939 55.368 56.287 0.033 0.000 0.871 12 K CB 1.528 34.070 32.500 0.070 0.000 1.404 12 K HN 0.425 nan 8.250 nan 0.000 0.450 13 L N 1.862 123.121 121.223 0.060 0.000 2.317 13 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 13 L C -0.226 176.791 176.870 0.244 0.000 1.024 13 L CA -0.937 53.968 54.840 0.107 0.000 0.810 13 L CB 0.939 43.025 42.059 0.044 0.000 1.240 13 L HN 0.272 nan 8.230 nan 0.000 0.427 14 L N 3.782 125.173 121.223 0.281 0.000 2.283 14 L HA 0.310 4.649 4.340 -0.001 0.000 0.281 14 L C -0.818 176.401 176.870 0.582 0.000 1.033 14 L CA -0.517 54.523 54.840 0.334 0.000 0.848 14 L CB 0.668 42.732 42.059 0.009 0.000 1.226 14 L HN 0.461 nan 8.230 nan 0.000 0.429 15 Y N 3.570 124.133 120.300 0.440 0.000 2.336 15 Y HA 0.236 4.786 4.550 -0.001 0.000 0.335 15 Y C -0.088 175.878 175.900 0.110 0.000 1.046 15 Y CA -0.478 57.760 58.100 0.228 0.000 1.198 15 Y CB 1.207 39.757 38.460 0.150 0.000 1.182 15 Y HN 0.553 nan 8.280 nan 0.000 0.502 16 C N 6.076 124.953 119.300 -0.704 0.000 2.255 16 C HA 0.327 4.787 4.460 -0.001 0.000 0.326 16 C C 1.355 175.746 174.990 -0.998 0.000 1.258 16 C CA -0.215 58.256 59.018 -0.911 0.000 1.676 16 C CB -0.520 26.744 27.740 -0.794 0.000 2.314 16 C HN 1.081 nan 8.230 nan 0.000 0.509 17 S N 3.579 118.866 115.700 -0.688 0.000 2.447 17 S HA -0.133 4.337 4.470 -0.001 0.000 0.233 17 S C 1.943 176.346 174.600 -0.329 0.000 1.006 17 S CA 1.371 59.326 58.200 -0.408 0.000 0.957 17 S CB -0.358 62.773 63.200 -0.115 0.000 0.773 17 S HN 0.924 nan 8.310 nan 0.000 0.507 18 N N 1.796 120.273 118.700 -0.372 0.000 2.011 18 N HA -0.115 4.625 4.740 -0.001 0.000 0.199 18 N C 1.405 176.812 175.510 -0.172 0.000 1.047 18 N CA 2.001 54.897 53.050 -0.256 0.000 0.863 18 N CB -0.605 37.718 38.487 -0.273 0.000 1.056 18 N HN 0.388 nan 8.380 nan 0.000 0.427 19 G N -3.016 105.700 108.800 -0.139 0.000 3.228 19 G HA2 0.377 4.337 3.960 -0.001 0.000 0.245 19 G HA3 0.377 4.337 3.960 -0.001 0.000 0.245 19 G C 0.441 175.197 174.900 -0.239 0.000 1.051 19 G CA 0.257 45.330 45.100 -0.047 0.000 0.809 19 G HN 0.673 nan 8.290 nan 0.000 0.531 20 G N 0.351 108.929 108.800 -0.371 0.000 2.256 20 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.272 20 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.272 20 G C -0.228 174.311 174.900 -0.601 0.000 1.076 20 G CA 0.135 44.950 45.100 -0.474 0.000 0.882 20 G HN 0.728 nan 8.290 nan 0.000 0.497 21 H N -1.507 117.246 119.070 -0.527 0.000 2.621 21 H HA 0.702 5.258 4.556 -0.000 0.000 0.360 21 H C -0.192 174.908 175.328 -0.380 0.000 1.163 21 H CA -0.746 55.082 56.048 -0.366 0.000 1.194 21 H CB 0.977 30.638 29.762 -0.168 0.000 1.649 21 H HN 0.131 nan 8.280 nan 0.000 0.532 22 F N 1.428 121.518 119.950 0.234 0.000 2.404 22 F HA 0.183 4.709 4.527 -0.001 0.000 0.339 22 F C 0.063 175.967 175.800 0.173 0.000 1.105 22 F CA -0.916 57.214 58.000 0.217 0.000 1.087 22 F CB 0.626 39.735 39.000 0.181 0.000 1.143 22 F HN 0.273 nan 8.300 nan 0.000 0.491 23 L N 4.416 125.839 121.223 0.332 0.000 2.453 23 L HA 0.264 4.603 4.340 -0.001 0.000 0.272 23 L C -0.050 176.897 176.870 0.128 0.000 1.182 23 L CA 0.331 55.272 54.840 0.168 0.000 0.858 23 L CB 0.124 42.190 42.059 0.011 0.000 1.120 23 L HN 0.717 nan 8.230 nan 0.000 0.474 24 R N 5.074 125.626 120.500 0.086 0.000 2.628 24 R HA 0.624 4.964 4.340 -0.001 0.000 0.288 24 R C -1.517 174.801 176.300 0.029 0.000 0.980 24 R CA -0.629 55.520 56.100 0.082 0.000 0.891 24 R CB 1.103 31.472 30.300 0.115 0.000 1.188 24 R HN 0.730 nan 8.270 nan 0.000 0.450 25 I N 6.302 126.886 120.570 0.024 0.000 2.405 25 I HA 0.241 4.411 4.170 -0.001 0.000 0.280 25 I C -0.089 175.989 176.117 -0.064 0.000 1.027 25 I CA -0.629 60.660 61.300 -0.018 0.000 1.161 25 I CB 1.403 39.383 38.000 -0.032 0.000 1.300 25 I HN 0.442 nan 8.210 nan 0.000 0.463 26 L N 7.444 128.596 121.223 -0.118 0.000 2.464 26 L HA 0.178 4.517 4.340 -0.001 0.000 0.264 26 L C -1.224 175.489 176.870 -0.263 0.000 1.199 26 L CA -1.298 53.372 54.840 -0.283 0.000 0.818 26 L CB 0.388 42.344 42.059 -0.172 0.000 1.102 26 L HN 0.300 nan 8.230 nan 0.000 0.473 27 P HA -0.179 nan 4.420 nan 0.000 0.217 27 P C 0.561 177.813 177.300 -0.080 0.000 1.148 27 P CA 1.144 64.138 63.100 -0.177 0.000 0.828 27 P CB 0.015 31.623 31.700 -0.152 0.000 0.783 28 D N -2.085 118.269 120.400 -0.076 0.000 2.336 28 D HA 0.076 4.716 4.640 -0.001 0.000 0.229 28 D C 1.387 177.686 176.300 -0.002 0.000 1.061 28 D CA 0.594 54.576 54.000 -0.030 0.000 0.875 28 D CB -0.921 39.863 40.800 -0.028 0.000 0.904 28 D HN 0.230 nan 8.370 nan 0.000 0.525 29 G N -0.688 108.112 108.800 -0.000 0.000 2.175 29 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 29 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 29 G C 0.462 175.399 174.900 0.061 0.000 0.982 29 G CA 0.238 45.371 45.100 0.055 0.000 0.641 29 G HN 0.466 nan 8.290 nan 0.000 0.527 30 T N 0.663 115.226 114.554 0.016 0.000 2.918 30 T HA 0.494 4.843 4.350 -0.001 0.000 0.302 30 T C 0.259 174.965 174.700 0.009 0.000 1.045 30 T CA 0.392 62.502 62.100 0.016 0.000 1.114 30 T CB 2.141 71.004 68.868 -0.009 0.000 0.965 30 T HN 0.571 nan 8.240 nan 0.000 0.540 31 V N 4.107 124.031 119.914 0.017 0.000 2.656 31 V HA 0.639 4.759 4.120 -0.001 0.000 0.307 31 V C -0.505 175.587 176.094 -0.004 0.000 1.051 31 V CA -0.751 61.551 62.300 0.003 0.000 0.893 31 V CB 1.987 33.812 31.823 0.004 0.000 0.999 31 V HN 1.121 nan 8.190 nan 0.000 0.426 32 D N 2.746 123.144 120.400 -0.004 0.000 3.145 32 D HA 0.569 5.208 4.640 -0.001 0.000 0.345 32 D C -0.313 175.988 176.300 0.000 0.000 1.391 32 D CA -0.102 53.887 54.000 -0.019 0.000 0.930 32 D CB 1.402 42.188 40.800 -0.023 0.000 1.451 32 D HN 0.770 nan 8.370 nan 0.000 0.555 33 G N -1.684 107.093 108.800 -0.037 0.000 2.519 33 G HA2 0.574 4.533 3.960 -0.001 0.000 0.307 33 G HA3 0.574 4.533 3.960 -0.001 0.000 0.307 33 G C -1.339 173.651 174.900 0.151 0.000 1.266 33 G CA -0.478 44.642 45.100 0.034 0.000 0.970 33 G HN 0.551 nan 8.290 nan 0.000 0.481 34 T N -0.715 114.023 114.554 0.306 0.000 2.916 34 T HA 0.422 4.772 4.350 -0.001 0.000 0.305 34 T C 0.610 175.512 174.700 0.336 0.000 1.119 34 T CA -0.687 61.610 62.100 0.328 0.000 1.008 34 T CB 1.576 70.587 68.868 0.238 0.000 1.129 34 T HN 0.396 nan 8.240 nan 0.000 0.480 35 R N 1.294 121.912 120.500 0.197 0.000 2.317 35 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 35 R C -0.236 176.241 176.300 0.296 0.000 0.914 35 R CA -0.117 56.044 56.100 0.102 0.000 1.060 35 R CB 0.117 30.368 30.300 -0.082 0.000 1.015 35 R HN 0.516 nan 8.270 nan 0.000 0.498 36 D N 1.454 122.016 120.400 0.269 0.000 2.359 36 D HA -0.001 4.639 4.640 -0.001 0.000 0.250 36 D C 0.937 177.338 176.300 0.169 0.000 1.264 36 D CA 0.024 54.141 54.000 0.195 0.000 0.911 36 D CB 0.601 41.474 40.800 0.122 0.000 1.056 36 D HN -0.104 nan 8.370 nan 0.000 0.499 37 R N 1.962 122.543 120.500 0.134 0.000 2.293 37 R HA -0.105 4.235 4.340 -0.001 0.000 0.219 37 R C 1.539 177.757 176.300 -0.136 0.000 1.091 37 R CA 1.217 57.231 56.100 -0.143 0.000 1.004 37 R CB 0.123 30.355 30.300 -0.112 0.000 0.865 37 R HN 0.440 nan 8.270 nan 0.000 0.469 38 S N -0.778 114.894 115.700 -0.046 0.000 2.558 38 S HA -0.038 4.431 4.470 -0.001 0.000 0.217 38 S C 0.491 175.056 174.600 -0.058 0.000 0.975 38 S CA -0.298 57.871 58.200 -0.053 0.000 0.912 38 S CB 0.030 63.216 63.200 -0.023 0.000 0.776 38 S HN 0.212 nan 8.310 nan 0.000 0.526 39 D N 1.683 122.059 120.400 -0.040 0.000 2.488 39 D HA -0.009 4.630 4.640 -0.001 0.000 0.238 39 D C 0.389 176.625 176.300 -0.107 0.000 1.138 39 D CA 0.252 54.236 54.000 -0.027 0.000 0.873 39 D CB 0.750 41.580 40.800 0.049 0.000 1.183 39 D HN 0.253 nan 8.370 nan 0.000 0.458 40 Q N 2.270 121.949 119.800 -0.202 0.000 2.403 40 Q HA -0.030 4.309 4.340 -0.001 0.000 0.203 40 Q C 0.214 175.921 176.000 -0.488 0.000 0.932 40 Q CA 0.496 56.091 55.803 -0.346 0.000 0.945 40 Q CB 0.039 28.531 28.738 -0.409 0.000 1.045 40 Q HN 0.570 nan 8.270 nan 0.000 0.511 41 H N -0.517 118.540 119.070 -0.023 0.000 2.512 41 H HA 0.213 4.769 4.556 -0.001 0.000 0.276 41 H C 1.409 176.725 175.328 -0.020 0.000 1.126 41 H CA -0.073 55.962 56.048 -0.022 0.000 1.060 41 H CB 0.309 30.066 29.762 -0.008 0.000 1.646 41 H HN 0.179 nan 8.280 nan 0.000 0.571 42 I N -2.500 118.084 120.570 0.023 0.000 4.139 42 I HA 0.229 4.399 4.170 -0.001 0.000 0.335 42 I C -0.342 175.755 176.117 -0.033 0.000 1.327 42 I CA -0.346 60.964 61.300 0.018 0.000 1.112 42 I CB 0.392 38.396 38.000 0.006 0.000 1.058 42 I HN -0.122 nan 8.210 nan 0.000 0.396 43 Q N 2.996 122.759 119.800 -0.060 0.000 2.307 43 Q HA 0.599 4.938 4.340 -0.001 0.000 0.259 43 Q C -0.980 174.987 176.000 -0.054 0.000 0.998 43 Q CA 0.580 56.343 55.803 -0.066 0.000 0.923 43 Q CB 1.452 30.143 28.738 -0.078 0.000 1.196 43 Q HN 0.439 nan 8.270 nan 0.000 0.416 44 L N 2.108 123.302 121.223 -0.048 0.000 2.365 44 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 44 L C -0.422 176.421 176.870 -0.045 0.000 1.000 44 L CA -1.213 53.589 54.840 -0.064 0.000 0.819 44 L CB 1.931 43.939 42.059 -0.085 0.000 1.284 44 L HN 0.433 nan 8.230 nan 0.000 0.418 45 Q N 2.787 122.552 119.800 -0.058 0.000 2.325 45 Q HA 0.574 4.913 4.340 -0.001 0.000 0.262 45 Q C -1.481 174.514 176.000 -0.007 0.000 0.968 45 Q CA -0.292 55.499 55.803 -0.019 0.000 0.877 45 Q CB 1.529 30.247 28.738 -0.034 0.000 1.253 45 Q HN 0.438 nan 8.270 nan 0.000 0.448 46 L N 2.480 123.732 121.223 0.049 0.000 2.344 46 L HA 0.735 5.074 4.340 -0.001 0.000 0.272 46 L C -0.408 176.426 176.870 -0.060 0.000 1.035 46 L CA 0.038 54.890 54.840 0.021 0.000 0.807 46 L CB 1.970 44.096 42.059 0.111 0.000 1.237 46 L HN 0.875 nan 8.230 nan 0.000 0.442 47 S N 0.568 116.155 115.700 -0.190 0.000 2.536 47 S HA 0.899 5.369 4.470 -0.001 0.000 0.271 47 S C -0.848 173.512 174.600 -0.400 0.000 1.134 47 S CA -0.817 57.238 58.200 -0.243 0.000 0.897 47 S CB 1.614 64.839 63.200 0.042 0.000 1.094 47 S HN 0.777 nan 8.310 nan 0.000 0.473 48 A N 1.088 123.636 122.820 -0.453 0.000 2.331 48 A HA 0.682 5.001 4.320 -0.001 0.000 0.283 48 A C 0.804 178.328 177.584 -0.101 0.000 1.142 48 A CA -0.362 51.498 52.037 -0.294 0.000 0.812 48 A CB 0.699 19.628 19.000 -0.119 0.000 1.074 48 A HN 0.954 nan 8.150 nan 0.000 0.497 49 E N 1.381 121.506 120.200 -0.126 0.000 2.079 49 E HA 0.166 4.515 4.350 -0.001 0.000 0.191 49 E C 0.341 176.922 176.600 -0.032 0.000 0.961 49 E CA 1.351 57.700 56.400 -0.085 0.000 0.823 49 E CB 0.297 29.863 29.700 -0.223 0.000 0.789 49 E HN 0.581 nan 8.360 nan 0.000 0.459 50 S N -1.039 114.643 115.700 -0.030 0.000 2.667 50 S HA 0.481 4.950 4.470 -0.001 0.000 0.292 50 S C -1.117 173.523 174.600 0.066 0.000 1.126 50 S CA -0.782 57.432 58.200 0.023 0.000 0.881 50 S CB 1.865 65.075 63.200 0.017 0.000 1.132 50 S HN 0.013 nan 8.310 nan 0.000 0.492 51 V N 2.225 122.213 119.914 0.123 0.000 2.557 51 V HA 0.337 4.457 4.120 -0.001 0.000 0.301 51 V C 1.484 177.699 176.094 0.201 0.000 1.026 51 V CA 1.673 64.082 62.300 0.180 0.000 1.137 51 V CB -0.231 31.750 31.823 0.263 0.000 0.917 51 V HN 1.334 nan 8.190 nan 0.000 0.484 52 G N 3.896 112.755 108.800 0.099 0.000 2.176 52 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 52 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 52 G C 0.014 174.952 174.900 0.063 0.000 0.979 52 G CA 0.226 45.340 45.100 0.024 0.000 0.641 52 G HN 0.683 nan 8.290 nan 0.000 0.530 53 E N -0.130 120.096 120.200 0.043 0.000 2.179 53 E HA 0.623 4.972 4.350 -0.001 0.000 0.275 53 E C 0.084 176.628 176.600 -0.093 0.000 0.945 53 E CA -0.391 55.996 56.400 -0.022 0.000 0.792 53 E CB 2.727 32.381 29.700 -0.078 0.000 1.125 53 E HN 0.849 nan 8.360 nan 0.000 0.397 54 V N -0.312 119.554 119.914 -0.080 0.000 3.159 54 V HA 0.557 4.677 4.120 -0.001 0.000 0.308 54 V C -1.577 174.464 176.094 -0.088 0.000 1.190 54 V CA -0.906 61.319 62.300 -0.126 0.000 1.037 54 V CB 1.299 33.107 31.823 -0.026 0.000 1.060 54 V HN 0.543 nan 8.190 nan 0.000 0.437 55 Y N 1.312 121.647 120.300 0.059 0.000 2.446 55 Y HA 0.789 5.338 4.550 -0.001 0.000 0.338 55 Y C 0.060 176.012 175.900 0.087 0.000 1.055 55 Y CA -1.314 56.888 58.100 0.170 0.000 1.101 55 Y CB 2.060 40.667 38.460 0.245 0.000 1.221 55 Y HN 0.606 nan 8.280 nan 0.000 0.460 56 I N 3.432 124.158 120.570 0.260 0.000 2.411 56 I HA 0.347 4.517 4.170 -0.001 0.000 0.284 56 I C -0.687 175.397 176.117 -0.055 0.000 1.012 56 I CA -0.692 60.601 61.300 -0.013 0.000 1.119 56 I CB 1.398 39.254 38.000 -0.241 0.000 1.261 56 I HN 0.394 nan 8.210 nan 0.000 0.448 57 K N 4.508 124.816 120.400 -0.152 0.000 2.324 57 K HA 0.421 4.740 4.320 -0.001 0.000 0.253 57 K C -0.278 176.184 176.600 -0.229 0.000 0.932 57 K CA -0.483 55.604 56.287 -0.334 0.000 0.799 57 K CB 1.960 34.088 32.500 -0.621 0.000 1.154 57 K HN 0.512 nan 8.250 nan 0.000 0.425 58 S N 2.220 117.796 115.700 -0.208 0.000 2.498 58 S HA -0.023 4.447 4.470 -0.001 0.000 0.281 58 S C 1.217 175.746 174.600 -0.118 0.000 1.265 58 S CA 0.149 58.280 58.200 -0.115 0.000 1.071 58 S CB 0.433 63.598 63.200 -0.059 0.000 0.894 58 S HN 0.740 nan 8.310 nan 0.000 0.491 59 T N 2.161 116.662 114.554 -0.088 0.000 2.951 59 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 59 T C 1.456 176.119 174.700 -0.061 0.000 1.073 59 T CA 1.105 63.157 62.100 -0.079 0.000 1.134 59 T CB -0.332 68.498 68.868 -0.064 0.000 0.884 59 T HN 0.652 nan 8.240 nan 0.000 0.479 60 E N 2.062 122.234 120.200 -0.047 0.000 2.107 60 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 60 E C 2.171 178.778 176.600 0.011 0.000 0.982 60 E CA 1.816 58.197 56.400 -0.031 0.000 0.809 60 E CB -0.364 29.298 29.700 -0.063 0.000 0.756 60 E HN 0.771 nan 8.360 nan 0.000 0.459 61 T N -5.094 109.473 114.554 0.022 0.000 2.975 61 T HA 0.355 4.704 4.350 -0.001 0.000 0.257 61 T C 1.476 176.158 174.700 -0.031 0.000 1.003 61 T CA 0.443 62.554 62.100 0.018 0.000 0.932 61 T CB 0.572 69.466 68.868 0.043 0.000 1.087 61 T HN 0.289 nan 8.240 nan 0.000 0.512 62 G N 1.487 110.236 108.800 -0.085 0.000 2.179 62 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 62 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 62 G C -0.107 174.666 174.900 -0.211 0.000 0.977 62 G CA 0.171 45.180 45.100 -0.151 0.000 0.641 62 G HN 0.697 nan 8.290 nan 0.000 0.533 63 Q N -0.576 119.139 119.800 -0.142 0.000 2.327 63 Q HA 0.505 4.845 4.340 -0.001 0.000 0.254 63 Q C -0.527 175.353 176.000 -0.199 0.000 0.952 63 Q CA -0.184 55.568 55.803 -0.086 0.000 0.884 63 Q CB 0.612 29.336 28.738 -0.023 0.000 1.224 63 Q HN 0.424 nan 8.270 nan 0.000 0.422 64 Y N 1.120 121.383 120.300 -0.062 0.000 2.323 64 Y HA 0.223 4.773 4.550 -0.001 0.000 0.331 64 Y C 0.009 175.859 175.900 -0.082 0.000 1.092 64 Y CA -0.844 57.218 58.100 -0.063 0.000 1.150 64 Y CB 0.784 39.195 38.460 -0.082 0.000 1.200 64 Y HN 0.513 nan 8.280 nan 0.000 0.472 65 L N 3.436 124.702 121.223 0.072 0.000 2.453 65 L HA 0.538 4.878 4.340 -0.001 0.000 0.272 65 L C -0.213 176.737 176.870 0.135 0.000 1.182 65 L CA 0.376 55.214 54.840 -0.003 0.000 0.858 65 L CB -0.194 41.786 42.059 -0.130 0.000 1.120 65 L HN 0.741 nan 8.230 nan 0.000 0.474 66 A N 6.092 128.850 122.820 -0.103 0.000 2.606 66 A HA 0.683 5.003 4.320 -0.001 0.000 0.293 66 A C -1.246 176.317 177.584 -0.034 0.000 1.082 66 A CA -0.674 51.291 52.037 -0.120 0.000 0.685 66 A CB 1.317 19.984 19.000 -0.555 0.000 1.284 66 A HN 0.764 nan 8.150 nan 0.000 0.408 67 M N 2.378 122.111 119.600 0.222 0.000 2.190 67 M HA 0.434 4.913 4.480 -0.001 0.000 0.312 67 M C -0.853 175.721 176.300 0.456 0.000 0.990 67 M CA -0.593 54.923 55.300 0.361 0.000 0.927 67 M CB 1.145 33.981 32.600 0.395 0.000 1.571 67 M HN 0.961 nan 8.290 nan 0.000 0.427 68 D N 2.064 122.744 120.400 0.467 0.000 2.414 68 D HA 0.057 4.697 4.640 -0.001 0.000 0.251 68 D C 0.773 177.252 176.300 0.298 0.000 1.252 68 D CA -0.228 53.979 54.000 0.346 0.000 0.999 68 D CB 0.375 41.248 40.800 0.120 0.000 1.093 68 D HN 0.600 nan 8.370 nan 0.000 0.515 69 T N -1.640 113.063 114.554 0.249 0.000 2.897 69 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 69 T C 0.479 175.317 174.700 0.230 0.000 1.084 69 T CA 1.245 63.505 62.100 0.267 0.000 1.123 69 T CB -0.431 68.550 68.868 0.188 0.000 0.865 69 T HN 0.339 nan 8.240 nan 0.000 0.496 70 D N -0.411 120.059 120.400 0.116 0.000 2.424 70 D HA 0.308 4.947 4.640 -0.001 0.000 0.220 70 D C 1.353 177.526 176.300 -0.211 0.000 1.150 70 D CA 0.610 54.621 54.000 0.019 0.000 0.831 70 D CB 0.167 40.965 40.800 -0.003 0.000 0.981 70 D HN 0.516 nan 8.370 nan 0.000 0.500 71 G N 0.927 109.561 108.800 -0.276 0.000 2.159 71 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.256 71 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.256 71 G C 0.266 175.026 174.900 -0.233 0.000 0.977 71 G CA -0.147 44.588 45.100 -0.608 0.000 0.652 71 G HN 0.337 nan 8.290 nan 0.000 0.531 72 L N 0.757 121.949 121.223 -0.052 0.000 2.292 72 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 72 L C 1.107 178.079 176.870 0.169 0.000 1.065 72 L CA -0.936 53.920 54.840 0.026 0.000 0.806 72 L CB 1.211 43.285 42.059 0.025 0.000 1.175 72 L HN 0.026 nan 8.230 nan 0.000 0.431 73 L N 3.983 125.287 121.223 0.135 0.000 2.397 73 L HA 0.292 4.632 4.340 -0.001 0.000 0.271 73 L C -0.543 176.464 176.870 0.229 0.000 1.148 73 L CA -0.125 54.812 54.840 0.162 0.000 0.825 73 L CB 0.425 42.524 42.059 0.066 0.000 1.117 73 L HN 0.512 nan 8.230 nan 0.000 0.456 74 Y N 0.237 120.583 120.300 0.077 0.000 2.638 74 Y HA 0.731 5.280 4.550 -0.001 0.000 0.335 74 Y C -0.242 175.700 175.900 0.070 0.000 1.155 74 Y CA -1.495 56.638 58.100 0.055 0.000 1.046 74 Y CB 1.166 39.657 38.460 0.052 0.000 1.303 74 Y HN 0.456 nan 8.280 nan 0.000 0.460 75 G N 1.087 109.950 108.800 0.105 0.000 2.319 75 G HA2 0.445 4.404 3.960 -0.001 0.000 0.308 75 G HA3 0.445 4.404 3.960 -0.001 0.000 0.308 75 G C -1.064 173.912 174.900 0.128 0.000 1.117 75 G CA -0.521 44.588 45.100 0.014 0.000 0.903 75 G HN 0.704 nan 8.290 nan 0.000 0.436 76 S N 1.179 116.903 115.700 0.039 0.000 2.525 76 S HA 0.247 4.717 4.470 -0.001 0.000 0.290 76 S C 1.115 175.825 174.600 0.184 0.000 1.152 76 S CA -0.687 57.627 58.200 0.190 0.000 1.072 76 S CB 1.448 64.728 63.200 0.133 0.000 1.027 76 S HN 0.539 nan 8.310 nan 0.000 0.500 77 Q N 1.573 121.470 119.800 0.162 0.000 2.297 77 Q HA 0.045 4.385 4.340 -0.001 0.000 0.204 77 Q C 0.729 176.815 176.000 0.143 0.000 0.962 77 Q CA 0.819 56.699 55.803 0.128 0.000 0.879 77 Q CB -0.160 28.630 28.738 0.086 0.000 0.947 77 Q HN 0.874 nan 8.270 nan 0.000 0.462 78 T N -1.699 112.914 114.554 0.099 0.000 2.906 78 T HA 0.464 4.813 4.350 -0.001 0.000 0.295 78 T C -2.881 171.635 174.700 -0.307 0.000 1.061 78 T CA -2.187 59.885 62.100 -0.047 0.000 1.000 78 T CB 2.765 71.598 68.868 -0.059 0.000 1.103 78 T HN -0.173 nan 8.240 nan 0.000 0.486 79 P HA 0.241 nan 4.420 nan 0.000 0.277 79 P C -1.074 175.958 177.300 -0.447 0.000 1.354 79 P CA -0.209 62.173 63.100 -1.196 0.000 0.891 79 P CB -0.019 30.562 31.700 -1.865 0.000 1.058 80 N N 1.529 120.123 118.700 -0.176 0.000 2.906 80 N HA 0.185 4.925 4.740 -0.001 0.000 0.327 80 N C 0.792 176.322 175.510 0.033 0.000 1.344 80 N CA -0.864 52.165 53.050 -0.036 0.000 0.823 80 N CB 0.452 38.941 38.487 0.003 0.000 1.351 80 N HN 0.093 nan 8.380 nan 0.000 0.604 81 E N -0.672 119.529 120.200 0.002 0.000 2.268 81 E HA -0.112 4.238 4.350 -0.001 0.000 0.195 81 E C 0.500 177.051 176.600 -0.082 0.000 0.995 81 E CA 0.857 57.232 56.400 -0.041 0.000 0.836 81 E CB -0.073 29.591 29.700 -0.059 0.000 0.763 81 E HN 0.605 nan 8.360 nan 0.000 0.491 82 E N -0.138 120.047 120.200 -0.025 0.000 2.482 82 E HA -0.015 4.335 4.350 -0.001 0.000 0.196 82 E C 1.317 177.831 176.600 -0.143 0.000 1.047 82 E CA 0.317 56.703 56.400 -0.024 0.000 0.869 82 E CB 0.309 30.105 29.700 0.160 0.000 0.836 82 E HN 0.136 nan 8.360 nan 0.000 0.520 83 A N 0.638 123.412 122.820 -0.078 0.000 2.308 83 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 83 A C 0.661 178.213 177.584 -0.054 0.000 1.216 83 A CA -0.185 51.867 52.037 0.025 0.000 0.864 83 A CB 0.193 19.311 19.000 0.197 0.000 0.902 83 A HN 0.058 nan 8.150 nan 0.000 0.499 84 L N 0.402 121.416 121.223 -0.348 0.000 2.292 84 L HA 0.513 4.853 4.340 -0.001 0.000 0.284 84 L C -0.962 175.550 176.870 -0.596 0.000 1.065 84 L CA -0.300 54.287 54.840 -0.422 0.000 0.806 84 L CB 1.103 42.936 42.059 -0.376 0.000 1.175 84 L HN 0.268 nan 8.230 nan 0.000 0.431 85 F N 2.665 122.579 119.950 -0.059 0.000 2.563 85 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 85 F C -0.233 175.591 175.800 0.040 0.000 1.076 85 F CA -0.709 57.313 58.000 0.037 0.000 0.921 85 F CB 1.711 40.792 39.000 0.136 0.000 1.209 85 F HN 0.132 nan 8.300 nan 0.000 0.462 86 L N 2.289 123.636 121.223 0.207 0.000 2.268 86 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 86 L C 0.013 176.939 176.870 0.092 0.000 1.064 86 L CA -0.265 54.643 54.840 0.113 0.000 0.824 86 L CB 0.777 42.874 42.059 0.063 0.000 1.202 86 L HN 0.638 nan 8.230 nan 0.000 0.433 87 E N 5.164 125.398 120.200 0.057 0.000 2.152 87 E HA 0.289 4.639 4.350 -0.001 0.000 0.285 87 E C -0.766 175.753 176.600 -0.136 0.000 1.043 87 E CA -0.626 55.696 56.400 -0.130 0.000 0.839 87 E CB 0.674 30.406 29.700 0.052 0.000 1.069 87 E HN 0.440 nan 8.360 nan 0.000 0.399 88 R N 3.169 123.566 120.500 -0.171 0.000 2.837 88 R HA 0.382 4.721 4.340 -0.001 0.000 0.271 88 R C -0.753 175.523 176.300 -0.040 0.000 0.993 88 R CA -1.140 54.916 56.100 -0.072 0.000 0.931 88 R CB 1.074 31.397 30.300 0.039 0.000 1.206 88 R HN 0.511 nan 8.270 nan 0.000 0.474 89 L N 1.207 122.426 121.223 -0.006 0.000 2.417 89 L HA 0.312 4.651 4.340 -0.001 0.000 0.268 89 L C -0.265 176.670 176.870 0.108 0.000 1.158 89 L CA 0.369 55.231 54.840 0.037 0.000 0.819 89 L CB 0.603 42.677 42.059 0.024 0.000 1.112 89 L HN 0.574 nan 8.230 nan 0.000 0.458 90 E N 2.028 122.324 120.200 0.159 0.000 2.331 90 E HA 0.315 4.665 4.350 -0.001 0.000 0.275 90 E C -0.837 175.916 176.600 0.255 0.000 0.895 90 E CA -0.307 56.219 56.400 0.210 0.000 0.753 90 E CB 1.142 30.978 29.700 0.227 0.000 1.216 90 E HN 0.583 nan 8.360 nan 0.000 0.434 91 E N 2.670 122.994 120.200 0.207 0.000 2.440 91 E HA -0.335 4.014 4.350 -0.001 0.000 0.246 91 E C -0.641 176.066 176.600 0.178 0.000 1.165 91 E CA 0.788 57.312 56.400 0.206 0.000 0.726 91 E CB -1.585 28.296 29.700 0.302 0.000 1.271 91 E HN 0.785 nan 8.360 nan 0.000 0.397 92 N N -2.089 116.690 118.700 0.132 0.000 2.693 92 N HA -0.284 4.455 4.740 -0.001 0.000 0.249 92 N C 0.324 175.909 175.510 0.125 0.000 1.119 92 N CA 1.681 54.788 53.050 0.095 0.000 0.717 92 N CB -0.774 37.749 38.487 0.059 0.000 1.071 92 N HN 0.631 nan 8.380 nan 0.000 0.555 93 H N -2.533 116.520 119.070 -0.028 0.000 1.829 93 H HA 0.242 4.797 4.556 -0.001 0.000 0.154 93 H C -0.311 174.905 175.328 -0.186 0.000 0.995 93 H CA 0.247 56.185 56.048 -0.183 0.000 0.966 93 H CB 0.173 29.689 29.762 -0.409 0.000 0.844 93 H HN 0.153 nan 8.280 nan 0.000 0.340 94 Y N 1.023 121.303 120.300 -0.033 0.000 2.289 94 Y HA 0.355 4.904 4.550 -0.001 0.000 0.332 94 Y C 0.300 176.190 175.900 -0.017 0.000 1.324 94 Y CA -0.400 57.655 58.100 -0.076 0.000 1.478 94 Y CB 0.340 38.802 38.460 0.003 0.000 1.378 94 Y HN 0.183 nan 8.280 nan 0.000 0.558 95 N N -0.205 118.628 118.700 0.220 0.000 2.362 95 N HA 0.431 5.170 4.740 -0.001 0.000 0.298 95 N C -0.975 174.575 175.510 0.066 0.000 1.048 95 N CA -0.646 52.442 53.050 0.064 0.000 0.858 95 N CB 1.589 40.126 38.487 0.083 0.000 1.218 95 N HN 0.649 nan 8.380 nan 0.000 0.488 96 T N -1.432 113.041 114.554 -0.136 0.000 2.916 96 T HA 0.642 4.992 4.350 -0.001 0.000 0.292 96 T C -1.211 173.263 174.700 -0.376 0.000 1.055 96 T CA -0.614 61.498 62.100 0.020 0.000 1.009 96 T CB 0.980 69.997 68.868 0.249 0.000 1.118 96 T HN 0.275 nan 8.240 nan 0.000 0.497 97 Y N 0.441 120.889 120.300 0.247 0.000 2.327 97 Y HA 0.573 5.123 4.550 -0.001 0.000 0.325 97 Y C -0.231 175.790 175.900 0.202 0.000 0.999 97 Y CA -1.126 57.059 58.100 0.143 0.000 1.195 97 Y CB 1.306 39.695 38.460 -0.118 0.000 1.132 97 Y HN 0.595 nan 8.280 nan 0.000 0.455 98 I N 2.109 122.797 120.570 0.196 0.000 2.392 98 I HA 0.243 4.412 4.170 -0.001 0.000 0.295 98 I C 0.385 176.622 176.117 0.200 0.000 0.985 98 I CA -0.808 60.474 61.300 -0.031 0.000 1.221 98 I CB 1.697 39.502 38.000 -0.325 0.000 1.366 98 I HN 0.535 nan 8.210 nan 0.000 0.467 99 S N 5.633 121.452 115.700 0.198 0.000 2.515 99 S HA -0.019 4.451 4.470 -0.001 0.000 0.285 99 S C 1.188 175.717 174.600 -0.117 0.000 1.265 99 S CA -0.076 58.121 58.200 -0.005 0.000 1.079 99 S CB 0.365 63.689 63.200 0.206 0.000 0.877 99 S HN 0.753 nan 8.310 nan 0.000 0.493 100 K N 4.533 124.789 120.400 -0.240 0.000 2.026 100 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 100 K C 2.100 178.571 176.600 -0.215 0.000 1.048 100 K CA 1.624 57.799 56.287 -0.187 0.000 0.929 100 K CB -0.243 32.138 32.500 -0.199 0.000 0.713 100 K HN 0.728 nan 8.250 nan 0.000 0.439 101 K N -0.342 119.893 120.400 -0.276 0.000 2.103 101 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 101 K C 0.771 177.014 176.600 -0.595 0.000 1.048 101 K CA 1.461 57.502 56.287 -0.409 0.000 0.930 101 K CB 0.032 32.257 32.500 -0.459 0.000 0.716 101 K HN 0.354 nan 8.250 nan 0.000 0.444 102 H N -1.115 117.810 119.070 -0.240 0.000 2.472 102 H HA 0.254 4.810 4.556 -0.001 0.000 0.287 102 H C 0.946 176.058 175.328 -0.359 0.000 1.112 102 H CA 0.375 56.164 56.048 -0.432 0.000 1.021 102 H CB 0.876 30.222 29.762 -0.695 0.000 1.635 102 H HN 0.269 nan 8.280 nan 0.000 0.559 103 A N 1.508 124.224 122.820 -0.173 0.000 1.978 103 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 103 A C 2.322 179.832 177.584 -0.123 0.000 1.170 103 A CA 1.536 53.491 52.037 -0.137 0.000 0.636 103 A CB -0.016 18.922 19.000 -0.104 0.000 0.810 103 A HN 0.412 nan 8.150 nan 0.000 0.448 104 E N 0.871 120.988 120.200 -0.139 0.000 2.268 104 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 104 E C 1.129 177.677 176.600 -0.086 0.000 0.995 104 E CA 1.399 57.743 56.400 -0.094 0.000 0.836 104 E CB -0.374 29.267 29.700 -0.097 0.000 0.763 104 E HN 0.650 nan 8.360 nan 0.000 0.491 105 K N 0.324 120.612 120.400 -0.186 0.000 2.374 105 K HA 0.092 4.412 4.320 -0.001 0.000 0.196 105 K C -0.311 176.323 176.600 0.056 0.000 1.023 105 K CA 0.044 56.245 56.287 -0.143 0.000 1.103 105 K CB 0.090 32.294 32.500 -0.493 0.000 0.848 105 K HN -0.050 nan 8.250 nan 0.000 0.528 106 N N 0.607 119.308 118.700 0.002 0.000 2.727 106 N HA -0.155 4.584 4.740 -0.001 0.000 0.251 106 N C -1.657 173.960 175.510 0.179 0.000 1.040 106 N CA 0.698 53.748 53.050 0.001 0.000 0.712 106 N CB -1.199 37.415 38.487 0.211 0.000 0.912 106 N HN 0.237 nan 8.380 nan 0.000 0.545 107 W N 0.792 122.019 121.300 -0.123 0.000 2.332 107 W HA 0.484 5.144 4.660 -0.001 0.000 0.306 107 W C 0.432 176.913 176.519 -0.063 0.000 1.149 107 W CA -0.501 56.846 57.345 0.003 0.000 1.271 107 W CB -0.272 29.207 29.460 0.031 0.000 1.243 107 W HN 0.009 nan 8.180 nan 0.000 0.459 108 F N 1.290 121.365 119.950 0.209 0.000 2.497 108 F HA 0.508 5.034 4.527 -0.001 0.000 0.331 108 F C 0.350 176.243 175.800 0.156 0.000 1.060 108 F CA -1.408 56.690 58.000 0.164 0.000 0.989 108 F CB 0.511 39.544 39.000 0.055 0.000 1.245 108 F HN -0.287 nan 8.300 nan 0.000 0.486 109 V N 1.290 121.433 119.914 0.382 0.000 2.488 109 V HA 0.656 4.775 4.120 -0.001 0.000 0.277 109 V C 0.290 176.580 176.094 0.327 0.000 1.046 109 V CA -0.101 62.311 62.300 0.187 0.000 0.986 109 V CB 0.566 32.319 31.823 -0.116 0.000 0.989 109 V HN 0.868 nan 8.190 nan 0.000 0.475 110 G N 4.551 113.488 108.800 0.228 0.000 2.759 110 G HA2 0.640 4.600 3.960 -0.001 0.000 0.297 110 G HA3 0.640 4.600 3.960 -0.001 0.000 0.297 110 G C -1.671 173.270 174.900 0.070 0.000 1.434 110 G CA -0.683 44.524 45.100 0.178 0.000 0.980 110 G HN 0.569 nan 8.290 nan 0.000 0.531 111 L N 1.489 122.698 121.223 -0.023 0.000 2.322 111 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 111 L C 0.471 177.235 176.870 -0.176 0.000 1.014 111 L CA -0.904 53.873 54.840 -0.105 0.000 0.815 111 L CB 2.160 44.150 42.059 -0.115 0.000 1.247 111 L HN 0.395 nan 8.230 nan 0.000 0.421 112 K N 1.636 121.933 120.400 -0.171 0.000 2.120 112 K HA 0.201 4.521 4.320 -0.001 0.000 0.245 112 K C 0.722 177.232 176.600 -0.151 0.000 1.024 112 K CA -0.490 55.705 56.287 -0.152 0.000 0.906 112 K CB 0.995 33.420 32.500 -0.125 0.000 1.051 112 K HN 0.415 nan 8.250 nan 0.000 0.491 113 K N 0.955 121.303 120.400 -0.087 0.000 2.152 113 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 113 K C 1.229 177.866 176.600 0.062 0.000 1.048 113 K CA 1.679 57.962 56.287 -0.007 0.000 0.933 113 K CB -0.177 32.311 32.500 -0.020 0.000 0.721 113 K HN 0.516 nan 8.250 nan 0.000 0.447 114 N N -0.176 118.503 118.700 -0.036 0.000 2.449 114 N HA -0.006 4.733 4.740 -0.001 0.000 0.191 114 N C 0.903 176.318 175.510 -0.159 0.000 1.161 114 N CA 0.918 53.953 53.050 -0.025 0.000 0.863 114 N CB 0.437 38.904 38.487 -0.034 0.000 0.980 114 N HN 0.236 nan 8.380 nan 0.000 0.458 115 G N -0.662 107.826 108.800 -0.521 0.000 2.176 115 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.253 115 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.253 115 G C 0.018 174.682 174.900 -0.394 0.000 0.979 115 G CA 0.445 44.987 45.100 -0.930 0.000 0.641 115 G HN 0.889 nan 8.290 nan 0.000 0.530 116 S N -0.703 114.855 115.700 -0.235 0.000 2.585 116 S HA 0.659 5.128 4.470 -0.001 0.000 0.277 116 S C 0.692 175.219 174.600 -0.122 0.000 1.241 116 S CA -0.226 57.892 58.200 -0.138 0.000 1.041 116 S CB 1.883 65.026 63.200 -0.095 0.000 0.987 116 S HN 0.765 nan 8.310 nan 0.000 0.512 117 C N 2.632 121.885 119.300 -0.079 0.000 2.657 117 C HA 0.388 4.848 4.460 -0.001 0.000 0.404 117 C C 1.029 175.981 174.990 -0.063 0.000 1.291 117 C CA -0.567 58.419 59.018 -0.054 0.000 2.218 117 C CB -0.335 27.390 27.740 -0.025 0.000 2.687 117 C HN 0.838 nan 8.230 nan 0.000 0.634 118 K N 1.148 121.513 120.400 -0.059 0.000 2.118 118 K HA 0.366 4.685 4.320 -0.001 0.000 0.267 118 K C 0.128 176.670 176.600 -0.097 0.000 0.991 118 K CA -0.350 55.888 56.287 -0.083 0.000 0.916 118 K CB 0.830 33.274 32.500 -0.093 0.000 1.041 118 K HN 0.578 nan 8.250 nan 0.000 0.455 119 R N 0.700 121.116 120.500 -0.141 0.000 2.441 119 R HA 0.052 4.392 4.340 -0.001 0.000 0.284 119 R C 1.319 177.413 176.300 -0.343 0.000 1.070 119 R CA 0.240 56.208 56.100 -0.221 0.000 1.047 119 R CB 0.742 30.910 30.300 -0.220 0.000 1.016 119 R HN 0.896 nan 8.270 nan 0.000 0.477 120 G N 4.461 112.918 108.800 -0.572 0.000 2.681 120 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 120 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 120 G C -1.045 173.311 174.900 -0.908 0.000 1.210 120 G CA 0.665 45.230 45.100 -0.892 0.000 0.783 120 G HN 0.588 nan 8.290 nan 0.000 0.609 121 P HA -0.066 nan 4.420 nan 0.000 0.220 121 P C 1.655 178.909 177.300 -0.075 0.000 1.144 121 P CA 0.880 63.803 63.100 -0.295 0.000 0.800 121 P CB 0.089 31.682 31.700 -0.177 0.000 0.772 122 R N -1.045 119.369 120.500 -0.142 0.000 2.310 122 R HA 0.131 4.471 4.340 -0.001 0.000 0.202 122 R C 1.048 177.288 176.300 -0.099 0.000 0.933 122 R CA 0.513 56.575 56.100 -0.064 0.000 1.054 122 R CB -1.428 28.815 30.300 -0.096 0.000 0.985 122 R HN 0.306 nan 8.270 nan 0.000 0.489 123 T N -0.291 114.214 114.554 -0.081 0.000 2.927 123 T HA 0.532 4.881 4.350 -0.001 0.000 0.281 123 T C 0.063 174.739 174.700 -0.039 0.000 0.998 123 T CA -0.589 61.416 62.100 -0.157 0.000 1.019 123 T CB 1.701 70.596 68.868 0.045 0.000 1.061 123 T HN 0.452 nan 8.240 nan 0.000 0.518 124 H N -1.461 117.589 119.070 -0.034 0.000 2.984 124 H HA 0.178 4.733 4.556 -0.001 0.000 0.298 124 H C -1.721 173.458 175.328 -0.248 0.000 1.378 124 H CA -1.023 55.040 56.048 0.025 0.000 1.241 124 H CB -0.197 29.634 29.762 0.117 0.000 1.894 124 H HN 0.556 nan 8.280 nan 0.000 0.511 125 Y N 0.664 121.032 120.300 0.114 0.000 2.805 125 Y HA 0.237 4.787 4.550 -0.001 0.000 0.337 125 Y C 1.824 177.753 175.900 0.047 0.000 1.252 125 Y CA 2.836 60.927 58.100 -0.016 0.000 1.515 125 Y CB 0.303 38.854 38.460 0.152 0.000 1.305 125 Y HN 1.057 nan 8.280 nan 0.000 0.600 126 G N 1.562 110.449 108.800 0.145 0.000 2.213 126 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G C 0.087 174.990 174.900 0.004 0.000 0.992 126 G CA -0.227 44.928 45.100 0.092 0.000 0.632 126 G HN 0.548 nan 8.290 nan 0.000 0.511 127 Q N 0.003 119.741 119.800 -0.104 0.000 2.260 127 Q HA 0.515 4.855 4.340 -0.001 0.000 0.242 127 Q C 0.934 176.790 176.000 -0.241 0.000 0.932 127 Q CA -0.671 55.018 55.803 -0.190 0.000 0.891 127 Q CB 0.882 29.411 28.738 -0.348 0.000 1.222 127 Q HN 0.023 nan 8.270 nan 0.000 0.453 128 K N 0.761 121.024 120.400 -0.229 0.000 2.243 128 K HA 0.004 4.324 4.320 -0.001 0.000 0.201 128 K C 1.650 178.039 176.600 -0.351 0.000 1.051 128 K CA 0.796 56.910 56.287 -0.288 0.000 0.970 128 K CB -0.206 32.157 32.500 -0.227 0.000 0.755 128 K HN 0.665 nan 8.250 nan 0.000 0.465 129 A N 1.949 124.585 122.820 -0.307 0.000 2.024 129 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 129 A C 2.008 179.388 177.584 -0.341 0.000 1.164 129 A CA 1.306 53.156 52.037 -0.311 0.000 0.643 129 A CB -0.718 18.140 19.000 -0.236 0.000 0.806 129 A HN 0.454 nan 8.150 nan 0.000 0.451 130 I N -3.333 117.042 120.570 -0.325 0.000 3.793 130 I HA 0.295 4.465 4.170 -0.001 0.000 0.315 130 I C -0.184 175.848 176.117 -0.142 0.000 1.275 130 I CA -0.155 61.038 61.300 -0.177 0.000 1.214 130 I CB -0.057 37.704 38.000 -0.400 0.000 1.018 130 I HN -0.014 nan 8.210 nan 0.000 0.439 131 L N 2.211 123.185 121.223 -0.415 0.000 2.278 131 L HA 0.437 4.776 4.340 -0.001 0.000 0.287 131 L C -0.937 175.642 176.870 -0.484 0.000 1.072 131 L CA -0.155 54.443 54.840 -0.404 0.000 0.819 131 L CB 0.507 42.088 42.059 -0.797 0.000 1.176 131 L HN 0.032 nan 8.230 nan 0.000 0.435 132 F N 3.566 123.566 119.950 0.084 0.000 2.538 132 F HA 0.572 5.098 4.527 -0.001 0.000 0.325 132 F C -0.316 175.643 175.800 0.264 0.000 1.066 132 F CA -0.822 57.281 58.000 0.171 0.000 0.946 132 F CB 1.876 41.018 39.000 0.237 0.000 1.199 132 F HN 0.143 nan 8.300 nan 0.000 0.473 133 L N 4.744 126.244 121.223 0.463 0.000 2.372 133 L HA 0.513 4.852 4.340 -0.001 0.000 0.274 133 L C -2.496 174.573 176.870 0.333 0.000 0.988 133 L CA -2.554 52.480 54.840 0.324 0.000 0.833 133 L CB 1.811 44.063 42.059 0.321 0.000 1.236 133 L HN 0.220 nan 8.230 nan 0.000 0.410 134 P HA 0.280 nan 4.420 nan 0.000 0.282 134 P C -1.119 176.272 177.300 0.152 0.000 1.262 134 P CA -0.169 63.054 63.100 0.206 0.000 0.773 134 P CB 0.924 32.724 31.700 0.167 0.000 0.879 135 L N 5.521 126.840 121.223 0.159 0.000 2.341 135 L HA 0.548 4.887 4.340 -0.001 0.000 0.267 135 L C -2.370 174.534 176.870 0.057 0.000 1.009 135 L CA -3.009 51.893 54.840 0.103 0.000 0.819 135 L CB 2.083 44.219 42.059 0.129 0.000 1.323 135 L HN 0.095 nan 8.230 nan 0.000 0.425 136 P HA 0.060 nan 4.420 nan 0.000 0.272 136 P C -0.471 176.817 177.300 -0.020 0.000 1.223 136 P CA -0.327 62.776 63.100 0.004 0.000 0.784 136 P CB 0.749 32.448 31.700 -0.002 0.000 0.923 137 V N 0.000 119.895 119.914 -0.032 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556