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 1smy_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 E N 0.985 121.165 120.200 -0.034 0.000 2.277 3 E HA 0.613 4.963 4.350 -0.000 0.000 0.274 3 E C -2.569 173.995 176.600 -0.060 0.000 1.022 3 E CA -1.571 54.801 56.400 -0.047 0.000 0.853 3 E CB 0.648 30.310 29.700 -0.063 0.000 1.086 3 E HN 0.367 nan 8.360 nan 0.000 0.397 4 P HA 0.002 nan 4.420 nan 0.000 0.259 4 P C -0.023 177.231 177.300 -0.077 0.000 1.163 4 P CA 0.835 63.901 63.100 -0.057 0.000 0.760 4 P CB 0.370 32.038 31.700 -0.054 0.000 0.762 5 G N 3.639 112.401 108.800 -0.064 0.000 2.425 5 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.290 5 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.290 5 G C 1.020 175.849 174.900 -0.119 0.000 0.863 5 G CA 0.428 45.488 45.100 -0.068 0.000 1.047 5 G HN 0.615 nan 8.290 nan 0.000 0.495 6 I N -0.332 120.141 120.570 -0.161 0.000 2.248 6 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 6 I C 2.127 178.015 176.117 -0.381 0.000 1.107 6 I CA 2.354 63.453 61.300 -0.334 0.000 1.373 6 I CB -0.053 37.760 38.000 -0.312 0.000 1.055 6 I HN 0.368 nan 8.210 nan 0.000 0.418 7 D N 0.346 120.683 120.400 -0.104 0.000 2.078 7 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 7 D C 2.124 178.451 176.300 0.045 0.000 0.990 7 D CA 1.246 55.291 54.000 0.076 0.000 0.827 7 D CB -0.296 40.554 40.800 0.084 0.000 0.975 7 D HN 0.188 nan 8.370 nan 0.000 0.451 8 K N 0.884 121.280 120.400 -0.006 0.000 2.089 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 8 K C 2.260 178.855 176.600 -0.008 0.000 1.048 8 K CA 0.775 57.061 56.287 -0.001 0.000 0.926 8 K CB -0.579 31.910 32.500 -0.019 0.000 0.714 8 K HN 0.147 nan 8.250 nan 0.000 0.448 9 L N -1.195 119.977 121.223 -0.085 0.000 1.976 9 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 9 L C 2.224 179.073 176.870 -0.035 0.000 1.071 9 L CA 1.535 56.303 54.840 -0.120 0.000 0.746 9 L CB -0.587 41.311 42.059 -0.270 0.000 0.890 9 L HN 0.150 nan 8.230 nan 0.000 0.432 10 F N 0.374 120.293 119.950 -0.051 0.000 2.147 10 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 10 F C 2.431 178.211 175.800 -0.035 0.000 1.084 10 F CA 0.797 58.760 58.000 -0.062 0.000 1.268 10 F CB -0.501 38.461 39.000 -0.063 0.000 1.009 10 F HN 0.166 nan 8.300 nan 0.000 0.486 11 G N -0.605 108.309 108.800 0.190 0.000 2.448 11 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 11 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 11 G C 1.437 176.404 174.900 0.113 0.000 1.135 11 G CA 0.208 45.380 45.100 0.120 0.000 0.784 11 G HN 0.265 nan 8.290 nan 0.000 0.543 12 M N 0.817 120.488 119.600 0.117 0.000 2.659 12 M HA 0.152 4.632 4.480 -0.000 0.000 0.243 12 M C 0.374 176.833 176.300 0.265 0.000 1.111 12 M CA 0.185 55.588 55.300 0.171 0.000 1.070 12 M CB 0.140 32.838 32.600 0.162 0.000 1.525 12 M HN 0.132 nan 8.290 nan 0.000 0.517 13 V N -3.171 116.846 119.914 0.172 0.000 2.864 13 V HA 0.334 4.454 4.120 -0.000 0.000 0.314 13 V C 0.539 176.717 176.094 0.140 0.000 1.073 13 V CA -0.921 61.483 62.300 0.174 0.000 0.956 13 V CB 1.564 33.406 31.823 0.030 0.000 1.023 13 V HN 0.284 nan 8.190 nan 0.000 0.435 14 D N 1.084 121.575 120.400 0.152 0.000 2.234 14 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 14 D C 0.839 177.177 176.300 0.063 0.000 0.962 14 D CA 1.071 55.130 54.000 0.099 0.000 0.855 14 D CB 0.683 41.546 40.800 0.105 0.000 0.951 14 D HN 0.602 nan 8.370 nan 0.000 0.500 15 S N -0.742 114.995 115.700 0.062 0.000 2.548 15 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 15 S C 0.463 175.049 174.600 -0.023 0.000 1.129 15 S CA -0.851 57.366 58.200 0.028 0.000 0.931 15 S CB 2.346 65.601 63.200 0.092 0.000 1.068 15 S HN 0.075 nan 8.310 nan 0.000 0.480 16 K N 2.821 123.112 120.400 -0.181 0.000 2.015 16 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 16 K C 0.903 177.366 176.600 -0.228 0.000 1.052 16 K CA 2.343 58.444 56.287 -0.310 0.000 0.937 16 K CB -0.501 31.509 32.500 -0.817 0.000 0.719 16 K HN 0.793 nan 8.250 nan 0.000 0.446 17 Y N 0.493 120.821 120.300 0.046 0.000 2.403 17 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 17 Y C 2.552 178.463 175.900 0.018 0.000 1.143 17 Y CA 1.440 59.561 58.100 0.036 0.000 1.257 17 Y CB -0.405 38.066 38.460 0.019 0.000 0.984 17 Y HN 0.206 nan 8.280 nan 0.000 0.550 18 R N 0.202 120.768 120.500 0.111 0.000 2.073 18 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 18 R C 2.127 178.392 176.300 -0.060 0.000 1.120 18 R CA 1.026 57.151 56.100 0.042 0.000 0.967 18 R CB -0.525 29.800 30.300 0.041 0.000 0.862 18 R HN 0.339 nan 8.270 nan 0.000 0.436 19 L N 0.831 122.000 121.223 -0.090 0.000 1.978 19 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 19 L C 2.045 178.847 176.870 -0.113 0.000 1.075 19 L CA 2.352 57.091 54.840 -0.169 0.000 0.767 19 L CB -1.037 40.963 42.059 -0.099 0.000 0.890 19 L HN 0.184 nan 8.230 nan 0.000 0.434 20 T N -1.114 113.423 114.554 -0.027 0.000 2.737 20 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 20 T C 1.907 176.605 174.700 -0.004 0.000 1.040 20 T CA 1.676 63.776 62.100 0.001 0.000 1.142 20 T CB -0.337 68.573 68.868 0.070 0.000 0.861 20 T HN 0.244 nan 8.240 nan 0.000 0.456 21 V N 0.843 120.758 119.914 0.001 0.000 2.307 21 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 21 V C 2.577 178.655 176.094 -0.026 0.000 1.045 21 V CA 1.273 63.575 62.300 0.002 0.000 1.024 21 V CB -0.664 31.170 31.823 0.019 0.000 0.651 21 V HN 0.320 nan 8.190 nan 0.000 0.449 22 V N -0.263 119.603 119.914 -0.080 0.000 2.219 22 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 22 V C 2.437 178.492 176.094 -0.065 0.000 1.053 22 V CA 2.256 64.495 62.300 -0.100 0.000 1.009 22 V CB -0.711 30.940 31.823 -0.285 0.000 0.636 22 V HN 0.374 nan 8.190 nan 0.000 0.445 23 V N 0.082 119.947 119.914 -0.081 0.000 2.282 23 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 23 V C 2.693 178.778 176.094 -0.016 0.000 1.057 23 V CA 2.315 64.588 62.300 -0.044 0.000 1.032 23 V CB -1.221 30.572 31.823 -0.050 0.000 0.645 23 V HN 0.601 nan 8.190 nan 0.000 0.447 24 A N -0.266 122.547 122.820 -0.012 0.000 1.849 24 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 24 A C 2.257 179.843 177.584 0.002 0.000 1.202 24 A CA 2.351 54.390 52.037 0.003 0.000 0.629 24 A CB -0.613 18.392 19.000 0.008 0.000 0.834 24 A HN 0.548 nan 8.150 nan 0.000 0.447 25 K N -1.097 119.304 120.400 0.002 0.000 2.103 25 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 25 K C 2.316 178.917 176.600 0.002 0.000 1.048 25 K CA 1.590 57.881 56.287 0.007 0.000 0.930 25 K CB -0.175 32.334 32.500 0.015 0.000 0.716 25 K HN 0.362 nan 8.250 nan 0.000 0.444 26 R N 1.507 122.004 120.500 -0.005 0.000 2.070 26 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 26 R C 2.058 178.340 176.300 -0.030 0.000 1.138 26 R CA 1.984 58.074 56.100 -0.016 0.000 0.936 26 R CB -0.970 29.323 30.300 -0.011 0.000 0.839 26 R HN 0.160 nan 8.270 nan 0.000 0.429 27 A N 0.501 123.313 122.820 -0.013 0.000 1.986 27 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 27 A C 2.114 179.685 177.584 -0.022 0.000 1.171 27 A CA 1.849 53.880 52.037 -0.010 0.000 0.640 27 A CB -0.593 18.424 19.000 0.028 0.000 0.811 27 A HN 0.615 nan 8.150 nan 0.000 0.451 28 Q N -0.504 119.288 119.800 -0.014 0.000 1.948 28 Q HA -0.278 4.062 4.340 -0.000 0.000 0.205 28 Q C 2.394 178.372 176.000 -0.037 0.000 0.992 28 Q CA 1.990 57.782 55.803 -0.018 0.000 0.849 28 Q CB -0.354 28.379 28.738 -0.008 0.000 0.918 28 Q HN 0.980 nan 8.270 nan 0.000 0.421 29 Q N 0.270 120.063 119.800 -0.010 0.000 2.364 29 Q HA -0.115 4.225 4.340 -0.000 0.000 0.207 29 Q C 1.767 177.748 176.000 -0.032 0.000 0.970 29 Q CA 0.769 56.608 55.803 0.061 0.000 0.888 29 Q CB -0.179 28.665 28.738 0.178 0.000 0.951 29 Q HN 0.268 nan 8.270 nan 0.000 0.469 30 L N 0.389 121.530 121.223 -0.137 0.000 2.551 30 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 30 L C 1.405 178.067 176.870 -0.346 0.000 1.153 30 L CA 0.902 55.536 54.840 -0.343 0.000 0.851 30 L CB 0.126 41.924 42.059 -0.436 0.000 0.959 30 L HN 0.259 nan 8.230 nan 0.000 0.451 31 L N -2.735 118.425 121.223 -0.104 0.000 2.670 31 L HA 0.172 4.512 4.340 -0.000 0.000 0.177 31 L C 2.344 179.205 176.870 -0.016 0.000 1.181 31 L CA -0.106 54.755 54.840 0.034 0.000 0.856 31 L CB -0.724 41.368 42.059 0.055 0.000 1.205 31 L HN -0.051 nan 8.230 nan 0.000 0.506 32 R N 0.826 121.269 120.500 -0.094 0.000 2.196 32 R HA -0.235 4.105 4.340 -0.000 0.000 0.234 32 R C 2.040 178.228 176.300 -0.186 0.000 1.113 32 R CA 2.064 58.043 56.100 -0.201 0.000 0.899 32 R CB -0.938 29.123 30.300 -0.398 0.000 0.863 32 R HN 0.362 nan 8.270 nan 0.000 0.430 33 H N 0.053 119.109 119.070 -0.023 0.000 2.606 33 H HA 0.211 4.767 4.556 -0.000 0.000 0.283 33 H C 0.602 175.944 175.328 0.023 0.000 1.084 33 H CA 1.012 57.059 56.048 -0.002 0.000 1.191 33 H CB -1.059 28.681 29.762 -0.036 0.000 1.289 33 H HN 0.570 nan 8.280 nan 0.000 0.628 34 G N 0.057 108.908 108.800 0.084 0.000 2.675 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 34 G C -0.088 174.849 174.900 0.062 0.000 1.215 34 G CA -0.385 44.773 45.100 0.097 0.000 0.777 34 G HN 0.283 nan 8.290 nan 0.000 0.638 35 F N 0.694 120.598 119.950 -0.075 0.000 2.615 35 F HA 0.257 4.784 4.527 -0.000 0.000 0.297 35 F C 2.225 177.922 175.800 -0.172 0.000 1.124 35 F CA 0.880 58.772 58.000 -0.180 0.000 1.451 35 F CB 0.329 39.177 39.000 -0.253 0.000 1.103 35 F HN 0.297 nan 8.300 nan 0.000 0.569 36 K N 1.059 121.493 120.400 0.057 0.000 2.911 36 K HA 0.064 4.384 4.320 -0.000 0.000 0.239 36 K C -0.098 176.564 176.600 0.104 0.000 1.090 36 K CA 0.165 56.499 56.287 0.077 0.000 1.225 36 K CB -0.894 31.691 32.500 0.141 0.000 1.087 36 K HN 0.231 nan 8.250 nan 0.000 0.464 37 N N 0.109 118.739 118.700 -0.116 0.000 2.327 37 N HA -0.028 4.712 4.740 -0.000 0.000 0.231 37 N C -0.008 175.348 175.510 -0.258 0.000 1.130 37 N CA 0.087 52.947 53.050 -0.318 0.000 0.845 37 N CB 0.715 38.926 38.487 -0.460 0.000 1.073 37 N HN 0.023 nan 8.380 nan 0.000 0.496 38 T N -0.808 113.696 114.554 -0.082 0.000 2.899 38 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 38 T C 1.342 176.083 174.700 0.068 0.000 1.004 38 T CA -0.628 61.497 62.100 0.041 0.000 1.043 38 T CB 0.961 70.024 68.868 0.325 0.000 1.013 38 T HN 0.015 nan 8.240 nan 0.000 0.518 39 V N 1.514 121.465 119.914 0.061 0.000 3.621 39 V HA 0.410 4.530 4.120 -0.000 0.000 0.285 39 V C -0.215 175.901 176.094 0.038 0.000 1.346 39 V CA -0.051 62.276 62.300 0.043 0.000 1.104 39 V CB -0.956 30.880 31.823 0.022 0.000 0.913 39 V HN 0.620 nan 8.190 nan 0.000 0.432 40 L N -1.596 119.655 121.223 0.047 0.000 2.470 40 L HA 0.983 5.323 4.340 -0.000 0.000 0.268 40 L C -0.137 176.722 176.870 -0.019 0.000 0.964 40 L CA -0.181 54.654 54.840 -0.008 0.000 0.839 40 L CB 1.625 43.651 42.059 -0.054 0.000 1.276 40 L HN 0.065 nan 8.230 nan 0.000 0.403 41 E N 1.953 122.124 120.200 -0.047 0.000 3.091 41 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 41 E C -1.607 174.884 176.600 -0.182 0.000 1.170 41 E CA 0.515 56.858 56.400 -0.096 0.000 1.898 41 E CB -0.358 29.354 29.700 0.020 0.000 2.460 41 E HN 0.495 nan 8.360 nan 0.000 1.009 42 P HA -0.306 nan 4.420 nan 0.000 0.239 42 P C 0.674 177.910 177.300 -0.107 0.000 0.787 42 P CA 2.740 65.781 63.100 -0.098 0.000 1.114 42 P CB -0.227 31.445 31.700 -0.047 0.000 0.735 43 E N 0.030 120.197 120.200 -0.055 0.000 2.408 43 E HA -0.049 4.301 4.350 -0.000 0.000 0.289 43 E C -0.033 176.572 176.600 0.009 0.000 0.770 43 E CA 0.411 56.804 56.400 -0.012 0.000 1.717 43 E CB -0.738 28.961 29.700 -0.002 0.000 1.271 43 E HN 0.076 nan 8.360 nan 0.000 0.567 44 E N 1.135 121.341 120.200 0.009 0.000 1.941 44 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 44 E C -0.631 175.954 176.600 -0.025 0.000 1.113 44 E CA -0.080 56.337 56.400 0.028 0.000 0.878 44 E CB 0.630 30.339 29.700 0.015 0.000 1.070 44 E HN 0.183 nan 8.360 nan 0.000 0.399 45 R N 2.036 122.527 120.500 -0.014 0.000 2.885 45 R HA 0.545 4.885 4.340 -0.000 0.000 0.260 45 R C -2.473 173.775 176.300 -0.086 0.000 1.107 45 R CA -2.712 53.293 56.100 -0.159 0.000 0.978 45 R CB -0.762 29.357 30.300 -0.303 0.000 1.227 45 R HN 0.189 nan 8.270 nan 0.000 0.473 46 P HA -0.132 nan 4.420 nan 0.000 0.267 46 P C -0.662 176.714 177.300 0.126 0.000 1.158 46 P CA 1.118 64.070 63.100 -0.245 0.000 0.756 46 P CB 0.302 31.509 31.700 -0.821 0.000 0.766 47 K N 1.499 121.932 120.400 0.054 0.000 2.578 47 K HA 0.678 4.998 4.320 -0.000 0.000 0.269 47 K C -1.303 175.275 176.600 -0.037 0.000 0.941 47 K CA -1.010 55.253 56.287 -0.040 0.000 0.847 47 K CB 1.718 34.134 32.500 -0.140 0.000 1.397 47 K HN 0.324 nan 8.250 nan 0.000 0.422 48 M N 0.647 120.204 119.600 -0.071 0.000 2.788 48 M HA 0.272 4.752 4.480 -0.000 0.000 0.291 48 M C -0.559 175.698 176.300 -0.072 0.000 1.213 48 M CA -0.560 54.713 55.300 -0.045 0.000 0.768 48 M CB 2.263 34.852 32.600 -0.018 0.000 1.766 48 M HN 0.745 nan 8.290 nan 0.000 0.460 49 Q N -0.519 119.251 119.800 -0.050 0.000 2.164 49 Q HA 0.209 4.549 4.340 -0.000 0.000 0.226 49 Q C 1.058 177.031 176.000 -0.044 0.000 0.813 49 Q CA 0.354 56.125 55.803 -0.052 0.000 0.978 49 Q CB 0.724 29.438 28.738 -0.040 0.000 1.149 49 Q HN 0.878 nan 8.270 nan 0.000 0.489 50 T N 1.232 115.763 114.554 -0.038 0.000 2.962 50 T HA 0.040 4.390 4.350 -0.000 0.000 0.270 50 T C 0.989 175.667 174.700 -0.037 0.000 1.088 50 T CA 0.922 63.003 62.100 -0.032 0.000 1.127 50 T CB -0.029 68.823 68.868 -0.026 0.000 0.883 50 T HN 0.330 nan 8.240 nan 0.000 0.493 51 L N -3.585 117.607 121.223 -0.051 0.000 2.999 51 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 51 L C -0.640 176.167 176.870 -0.104 0.000 1.044 51 L CA -1.150 53.652 54.840 -0.064 0.000 0.943 51 L CB 1.196 43.226 42.059 -0.048 0.000 1.522 51 L HN -0.502 nan 8.230 nan 0.000 0.400 52 E N 0.722 120.830 120.200 -0.152 0.000 2.382 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 52 E C 1.609 178.023 176.600 -0.310 0.000 1.125 52 E CA 0.739 56.968 56.400 -0.285 0.000 0.929 52 E CB 0.147 29.604 29.700 -0.404 0.000 1.053 52 E HN 0.894 nan 8.360 nan 0.000 0.475 53 G N 1.061 109.776 108.800 -0.142 0.000 2.568 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 53 G C 1.402 176.299 174.900 -0.005 0.000 1.104 53 G CA 0.138 45.203 45.100 -0.059 0.000 0.738 53 G HN 0.366 nan 8.290 nan 0.000 0.574 54 L N -0.523 120.691 121.223 -0.015 0.000 2.633 54 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 54 L C 1.959 179.055 176.870 0.378 0.000 1.163 54 L CA 0.105 55.023 54.840 0.130 0.000 0.859 54 L CB -0.201 41.938 42.059 0.135 0.000 0.973 54 L HN 0.306 nan 8.230 nan 0.000 0.451 55 F N -0.491 119.572 119.950 0.189 0.000 2.583 55 F HA -0.201 4.326 4.527 0.000 0.000 0.297 55 F C 1.705 177.661 175.800 0.259 0.000 1.131 55 F CA 0.128 58.303 58.000 0.291 0.000 1.467 55 F CB 0.190 39.297 39.000 0.179 0.000 1.097 55 F HN 0.342 nan 8.300 nan 0.000 0.586 56 D N -0.451 120.088 120.400 0.231 0.000 2.995 56 D HA -0.006 4.634 4.640 -0.000 0.000 0.289 56 D C 0.353 176.308 176.300 -0.574 0.000 1.116 56 D CA 1.117 55.087 54.000 -0.051 0.000 0.994 56 D CB 0.142 40.925 40.800 -0.028 0.000 1.209 56 D HN 0.355 nan 8.370 nan 0.000 0.458 57 D N -1.204 118.860 120.400 -0.559 0.000 3.091 57 D HA 0.140 4.780 4.640 -0.000 0.000 0.306 57 D C -2.165 173.849 176.300 -0.477 0.000 1.660 57 D CA -0.464 52.951 54.000 -0.975 0.000 0.795 57 D CB 0.074 40.425 40.800 -0.747 0.000 1.331 57 D HN -0.004 nan 8.370 nan 0.000 0.490 58 P HA 0.023 nan 4.420 nan 0.000 0.196 58 P C -0.270 177.028 177.300 -0.004 0.000 1.105 58 P CA 0.444 63.512 63.100 -0.053 0.000 0.866 58 P CB 0.214 31.941 31.700 0.044 0.000 0.706 59 N N -0.639 118.138 118.700 0.129 0.000 2.419 59 N HA 0.278 5.018 4.740 -0.000 0.000 0.264 59 N C 0.651 176.337 175.510 0.294 0.000 1.031 59 N CA -0.211 52.943 53.050 0.173 0.000 0.951 59 N CB 1.444 40.036 38.487 0.176 0.000 1.101 59 N HN 0.058 nan 8.380 nan 0.000 0.488 60 A N 3.477 126.431 122.820 0.224 0.000 1.832 60 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 60 A C 1.813 179.546 177.584 0.248 0.000 1.200 60 A CA 1.515 53.714 52.037 0.270 0.000 0.610 60 A CB -0.466 18.641 19.000 0.178 0.000 0.842 60 A HN 0.797 nan 8.150 nan 0.000 0.444 61 E N 0.033 120.333 120.200 0.166 0.000 2.204 61 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 61 E C 1.420 178.119 176.600 0.165 0.000 0.990 61 E CA 1.721 58.199 56.400 0.130 0.000 0.821 61 E CB -1.734 28.010 29.700 0.072 0.000 0.750 61 E HN 0.409 nan 8.360 nan 0.000 0.477 62 T N -0.301 114.383 114.554 0.216 0.000 3.051 62 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 62 T C 0.505 175.327 174.700 0.204 0.000 1.127 62 T CA 1.094 63.300 62.100 0.177 0.000 1.107 62 T CB -0.281 68.690 68.868 0.171 0.000 0.898 62 T HN 0.323 nan 8.240 nan 0.000 0.517 63 W N 1.111 122.451 121.300 0.067 0.000 2.601 63 W HA 0.390 5.050 4.660 -0.000 0.000 0.292 63 W C 2.682 179.195 176.519 -0.011 0.000 1.153 63 W CA 0.163 57.537 57.345 0.049 0.000 1.448 63 W CB -0.992 28.508 29.460 0.066 0.000 1.113 63 W HN 0.134 nan 8.180 nan 0.000 0.548 64 A N 0.227 123.184 122.820 0.228 0.000 1.903 64 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 64 A C 1.962 179.571 177.584 0.043 0.000 1.191 64 A CA 2.546 54.639 52.037 0.094 0.000 0.638 64 A CB -0.917 18.114 19.000 0.052 0.000 0.823 64 A HN 0.283 nan 8.150 nan 0.000 0.451 65 M N -1.875 117.743 119.600 0.030 0.000 2.099 65 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 65 M C 2.261 178.545 176.300 -0.027 0.000 1.067 65 M CA 1.901 57.190 55.300 -0.019 0.000 1.124 65 M CB -0.262 32.318 32.600 -0.034 0.000 1.353 65 M HN 0.257 nan 8.290 nan 0.000 0.410 66 K N 0.759 121.141 120.400 -0.030 0.000 2.211 66 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 66 K C 1.493 178.058 176.600 -0.059 0.000 1.047 66 K CA 1.452 57.695 56.287 -0.074 0.000 0.935 66 K CB -0.027 32.380 32.500 -0.155 0.000 0.728 66 K HN 0.428 nan 8.250 nan 0.000 0.452 67 E N -0.758 119.430 120.200 -0.020 0.000 2.045 67 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 67 E C 1.682 178.286 176.600 0.007 0.000 0.968 67 E CA 0.686 57.086 56.400 -0.001 0.000 0.813 67 E CB -0.230 29.490 29.700 0.034 0.000 0.780 67 E HN 0.101 nan 8.360 nan 0.000 0.455 68 L N 1.494 122.723 121.223 0.010 0.000 2.261 68 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 68 L C 2.021 178.900 176.870 0.016 0.000 1.114 68 L CA 1.127 55.980 54.840 0.022 0.000 0.777 68 L CB -0.282 41.768 42.059 -0.014 0.000 0.910 68 L HN 0.095 nan 8.230 nan 0.000 0.440 69 L N -1.159 120.058 121.223 -0.010 0.000 2.291 69 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 69 L C 1.042 177.911 176.870 -0.001 0.000 1.120 69 L CA 0.864 55.695 54.840 -0.015 0.000 0.799 69 L CB -0.465 41.573 42.059 -0.036 0.000 0.925 69 L HN 0.251 nan 8.230 nan 0.000 0.446 70 T N -1.440 113.115 114.554 0.001 0.000 2.847 70 T HA 0.422 4.772 4.350 -0.000 0.000 0.279 70 T C 0.700 175.413 174.700 0.021 0.000 0.984 70 T CA -0.086 62.016 62.100 0.003 0.000 0.988 70 T CB 1.202 70.066 68.868 -0.007 0.000 1.040 70 T HN 0.212 nan 8.240 nan 0.000 0.528 71 G N 0.009 108.819 108.800 0.017 0.000 3.882 71 G HA2 0.198 4.158 3.960 -0.000 0.000 0.283 71 G HA3 0.198 4.158 3.960 -0.000 0.000 0.283 71 G C 0.841 175.752 174.900 0.017 0.000 1.283 71 G CA -0.393 44.720 45.100 0.022 0.000 1.402 71 G HN 0.536 nan 8.290 nan 0.000 0.618 72 R N -0.796 119.718 120.500 0.022 0.000 2.167 72 R HA 0.288 4.628 4.340 -0.000 0.000 0.201 72 R C 0.780 177.094 176.300 0.023 0.000 1.024 72 R CA -0.062 56.049 56.100 0.017 0.000 1.053 72 R CB 0.157 30.466 30.300 0.014 0.000 0.987 72 R HN 0.293 nan 8.270 nan 0.000 0.493 73 L N 0.890 122.140 121.223 0.044 0.000 2.479 73 L HA 0.312 4.652 4.340 -0.000 0.000 0.249 73 L C -0.202 176.708 176.870 0.067 0.000 1.178 73 L CA -0.651 54.226 54.840 0.062 0.000 0.811 73 L CB 0.958 43.073 42.059 0.093 0.000 1.187 73 L HN -0.190 nan 8.230 nan 0.000 0.480 74 V N 0.770 120.725 119.914 0.070 0.000 2.655 74 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 74 V C -0.864 175.265 176.094 0.059 0.000 1.082 74 V CA -0.554 61.738 62.300 -0.014 0.000 0.899 74 V CB 1.327 33.115 31.823 -0.058 0.000 1.014 74 V HN 0.543 nan 8.190 nan 0.000 0.429 75 F N 1.807 121.756 119.950 -0.001 0.000 2.495 75 F HA 1.059 5.586 4.527 0.000 0.000 0.327 75 F C 0.291 176.095 175.800 0.006 0.000 1.103 75 F CA -0.692 57.309 58.000 0.003 0.000 0.949 75 F CB 2.064 41.069 39.000 0.007 0.000 1.142 75 F HN 0.699 nan 8.300 nan 0.000 0.457 76 G N 1.657 110.535 108.800 0.129 0.000 2.727 76 G HA2 0.281 4.241 3.960 -0.000 0.000 0.289 76 G HA3 0.281 4.241 3.960 -0.000 0.000 0.289 76 G C -0.640 174.319 174.900 0.098 0.000 1.418 76 G CA -0.607 44.527 45.100 0.056 0.000 0.818 76 G HN 0.654 nan 8.290 nan 0.000 0.486 77 E N -0.608 119.632 120.200 0.066 0.000 2.112 77 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 77 E C -0.202 176.423 176.600 0.041 0.000 0.979 77 E CA 0.630 57.066 56.400 0.061 0.000 0.814 77 E CB 0.164 29.893 29.700 0.049 0.000 0.762 77 E HN 0.347 nan 8.360 nan 0.000 0.460 78 N N 0.467 119.183 118.700 0.027 0.000 2.732 78 N HA 0.062 4.802 4.740 -0.000 0.000 0.247 78 N C -0.161 175.353 175.510 0.008 0.000 1.305 78 N CA -0.025 53.036 53.050 0.018 0.000 0.762 78 N CB 1.287 39.783 38.487 0.014 0.000 1.361 78 N HN 0.041 nan 8.380 nan 0.000 0.545 79 L N 0.864 122.092 121.223 0.009 0.000 2.262 79 L HA 0.403 4.743 4.340 -0.000 0.000 0.197 79 L C 0.034 176.902 176.870 -0.002 0.000 1.073 79 L CA 1.224 56.062 54.840 -0.003 0.000 0.800 79 L CB 0.518 42.575 42.059 -0.004 0.000 0.987 79 L HN 0.111 nan 8.230 nan 0.000 0.470 80 V N 0.387 120.303 119.914 0.004 0.000 2.588 80 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 80 V C -2.259 173.838 176.094 0.005 0.000 1.042 80 V CA -1.600 60.701 62.300 0.002 0.000 0.877 80 V CB 1.140 32.962 31.823 -0.002 0.000 0.996 80 V HN 0.110 nan 8.190 nan 0.000 0.425 81 P HA 0.058 nan 4.420 nan 0.000 0.257 81 P C 0.989 178.295 177.300 0.009 0.000 1.189 81 P CA 0.238 63.342 63.100 0.007 0.000 0.780 81 P CB 0.410 32.113 31.700 0.005 0.000 0.772 82 E N 2.313 122.520 120.200 0.013 0.000 2.240 82 E HA -0.341 4.009 4.350 -0.000 0.000 0.236 82 E C 1.302 177.913 176.600 0.018 0.000 1.085 82 E CA 1.908 58.317 56.400 0.016 0.000 0.979 82 E CB -0.569 29.140 29.700 0.016 0.000 0.845 82 E HN 0.607 nan 8.360 nan 0.000 0.483 83 D N 0.090 120.500 120.400 0.016 0.000 2.120 83 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 83 D C 1.989 178.299 176.300 0.017 0.000 0.972 83 D CA 0.500 54.511 54.000 0.018 0.000 0.837 83 D CB -0.028 40.781 40.800 0.016 0.000 0.989 83 D HN 0.025 nan 8.370 nan 0.000 0.469 84 R N 0.120 120.626 120.500 0.011 0.000 2.341 84 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 84 R C 2.214 178.516 176.300 0.002 0.000 1.082 84 R CA 0.188 56.292 56.100 0.008 0.000 1.017 84 R CB -0.107 30.196 30.300 0.005 0.000 0.860 84 R HN 0.226 nan 8.270 nan 0.000 0.473 85 L N 0.970 122.193 121.223 0.001 0.000 1.993 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 85 L C 2.333 179.183 176.870 -0.033 0.000 1.074 85 L CA 1.615 56.445 54.840 -0.017 0.000 0.746 85 L CB -0.431 41.622 42.059 -0.010 0.000 0.896 85 L HN 0.174 nan 8.230 nan 0.000 0.435 86 Q N -0.291 119.515 119.800 0.011 0.000 2.248 86 Q HA -0.305 4.035 4.340 -0.000 0.000 0.208 86 Q C 2.106 178.138 176.000 0.053 0.000 0.984 86 Q CA 2.049 57.893 55.803 0.068 0.000 0.875 86 Q CB -0.607 28.210 28.738 0.132 0.000 0.910 86 Q HN 0.601 nan 8.270 nan 0.000 0.433 87 K N 0.591 121.008 120.400 0.028 0.000 2.031 87 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 87 K C 1.921 178.531 176.600 0.015 0.000 1.049 87 K CA 1.252 57.555 56.287 0.028 0.000 0.939 87 K CB 0.213 32.725 32.500 0.021 0.000 0.717 87 K HN 0.164 nan 8.250 nan 0.000 0.438 88 E N 0.427 120.626 120.200 -0.003 0.000 2.208 88 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 88 E C 1.839 178.442 176.600 0.005 0.000 0.988 88 E CA 0.866 57.267 56.400 0.001 0.000 0.828 88 E CB -0.072 29.627 29.700 -0.002 0.000 0.763 88 E HN 0.326 nan 8.360 nan 0.000 0.478 89 M N 0.955 120.514 119.600 -0.069 0.000 2.200 89 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 89 M C 1.756 178.070 176.300 0.023 0.000 1.066 89 M CA 1.408 56.632 55.300 -0.127 0.000 1.127 89 M CB 0.167 32.394 32.600 -0.620 0.000 1.379 89 M HN -0.065 nan 8.290 nan 0.000 0.420 90 E N -0.556 119.671 120.200 0.045 0.000 2.150 90 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 90 E C 2.104 178.758 176.600 0.090 0.000 0.985 90 E CA 0.902 57.384 56.400 0.138 0.000 0.814 90 E CB -0.101 29.683 29.700 0.140 0.000 0.752 90 E HN 0.549 nan 8.360 nan 0.000 0.466 91 R N 0.289 120.822 120.500 0.055 0.000 2.092 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 91 R C 2.209 178.505 176.300 -0.007 0.000 1.119 91 R CA 1.062 57.176 56.100 0.023 0.000 0.970 91 R CB -0.061 30.246 30.300 0.013 0.000 0.864 91 R HN 0.200 nan 8.270 nan 0.000 0.440 92 I N -1.561 119.010 120.570 0.002 0.000 3.265 92 I HA -0.025 4.145 4.170 -0.000 0.000 0.282 92 I C -0.073 175.794 176.117 -0.416 0.000 1.207 92 I CA 0.223 61.425 61.300 -0.163 0.000 1.449 92 I CB 0.335 38.265 38.000 -0.118 0.000 1.121 92 I HN -0.039 nan 8.210 nan 0.000 0.442 93 Y N 3.578 123.871 120.300 -0.012 0.000 2.356 93 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 93 Y C -2.255 173.661 175.900 0.026 0.000 0.958 93 Y CA -2.808 55.294 58.100 0.004 0.000 1.196 93 Y CB 0.693 39.153 38.460 -0.000 0.000 1.137 93 Y HN -0.088 nan 8.280 nan 0.000 0.485 94 P HA 0.592 nan 4.420 nan 0.000 0.285 94 P C 0.363 177.714 177.300 0.084 0.000 1.269 94 P CA -0.293 62.842 63.100 0.058 0.000 0.844 94 P CB 2.534 34.238 31.700 0.007 0.000 1.094 95 G N -0.745 108.095 108.800 0.067 0.000 3.382 95 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 95 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 95 G C 0.094 175.025 174.900 0.051 0.000 1.025 95 G CA 0.344 45.482 45.100 0.065 0.000 0.869 95 G HN 0.778 nan 8.290 nan 0.000 0.458 96 E N 0.000 120.232 120.200 0.054 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.422 56.400 0.036 0.000 0.976 96 E CB 0.000 29.716 29.700 0.027 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440