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 1pxv_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMYQLQFIN LVYDTTKLTH LEQTNINLFI GNWSNHQLQK SICIRHGDDT DATA SEQUENCE SHNQYHILFI DTAHQRIKFS SFDNEEIIYI LDYDDTQHIL MQTSSKQGIG DATA SEQUENCE TSRPIVYERL V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 -1 G C 0.000 174.928 174.900 0.047 0.000 0.946 -1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 0 S N 1.806 117.529 115.700 0.038 0.000 2.617 0 S HA 0.609 5.052 4.470 -0.046 0.000 0.259 0 S C 1.029 175.688 174.600 0.097 0.000 1.301 0 S CA -0.748 57.475 58.200 0.038 0.000 0.984 0 S CB 0.609 63.808 63.200 -0.000 0.000 0.954 0 S HN 0.640 nan 8.310 nan 0.000 0.572 1 M N 0.928 120.580 119.600 0.087 0.000 2.232 1 M HA 0.231 4.683 4.480 -0.046 0.000 0.321 1 M C -0.699 175.718 176.300 0.194 0.000 1.101 1 M CA 0.304 55.685 55.300 0.134 0.000 1.181 1 M CB -0.544 32.106 32.600 0.084 0.000 1.432 1 M HN 0.639 nan 8.290 nan 0.000 0.457 2 Y N 0.543 120.841 120.300 -0.003 0.000 2.403 2 Y HA 0.277 4.815 4.550 -0.020 0.000 0.323 2 Y C 0.485 176.389 175.900 0.007 0.000 1.226 2 Y CA -0.509 57.592 58.100 0.000 0.000 1.235 2 Y CB 1.031 39.492 38.460 0.003 0.000 1.248 2 Y HN 0.499 nan 8.280 nan 0.000 0.489 3 Q N 2.132 122.011 119.800 0.132 0.000 2.243 3 Q HA 0.447 4.760 4.340 -0.046 0.000 0.252 3 Q C -1.489 174.569 176.000 0.098 0.000 0.909 3 Q CA -0.961 54.898 55.803 0.093 0.000 0.922 3 Q CB 1.984 30.759 28.738 0.062 0.000 1.215 3 Q HN 0.406 nan 8.270 nan 0.000 0.427 4 L N 2.554 123.795 121.223 0.031 0.000 2.349 4 L HA 0.287 4.599 4.340 -0.046 0.000 0.278 4 L C -1.081 175.701 176.870 -0.147 0.000 0.996 4 L CA -0.167 54.620 54.840 -0.089 0.000 0.825 4 L CB 1.879 43.820 42.059 -0.196 0.000 1.243 4 L HN 0.612 nan 8.230 nan 0.000 0.412 5 Q N 4.253 123.964 119.800 -0.149 0.000 2.347 5 Q HA 0.413 4.725 4.340 -0.046 0.000 0.262 5 Q C -1.644 174.245 176.000 -0.186 0.000 0.980 5 Q CA -0.536 55.218 55.803 -0.082 0.000 0.867 5 Q CB 0.844 29.566 28.738 -0.026 0.000 1.242 5 Q HN 0.616 nan 8.270 nan 0.000 0.453 6 F N 4.208 124.194 119.950 0.059 0.000 2.410 6 F HA 0.400 4.904 4.527 -0.038 0.000 0.348 6 F C 0.110 175.924 175.800 0.023 0.000 1.106 6 F CA -0.422 57.602 58.000 0.041 0.000 1.163 6 F CB 0.910 39.949 39.000 0.064 0.000 1.129 6 F HN 0.451 nan 8.300 nan 0.000 0.516 7 I N 4.483 125.102 120.570 0.081 0.000 2.420 7 I HA 0.229 4.371 4.170 -0.046 0.000 0.282 7 I C -0.694 175.406 176.117 -0.028 0.000 1.019 7 I CA -0.578 60.602 61.300 -0.199 0.000 1.130 7 I CB 0.747 38.414 38.000 -0.555 0.000 1.262 7 I HN 0.445 nan 8.210 nan 0.000 0.454 8 N N 7.990 126.763 118.700 0.122 0.000 2.589 8 N HA 0.366 5.078 4.740 -0.046 0.000 0.232 8 N C -0.533 175.034 175.510 0.094 0.000 1.015 8 N CA -0.337 52.761 53.050 0.080 0.000 0.931 8 N CB 1.416 39.925 38.487 0.037 0.000 1.150 8 N HN 0.470 nan 8.380 nan 0.000 0.512 9 L N 1.728 122.996 121.223 0.076 0.000 2.410 9 L HA 0.225 4.537 4.340 -0.046 0.000 0.273 9 L C 0.188 177.213 176.870 0.258 0.000 1.144 9 L CA -0.327 54.607 54.840 0.157 0.000 0.863 9 L CB 0.552 42.683 42.059 0.120 0.000 1.140 9 L HN 0.012 nan 8.230 nan 0.000 0.463 10 V N 4.996 125.086 119.914 0.293 0.000 2.398 10 V HA 0.505 4.597 4.120 -0.046 0.000 0.286 10 V C -0.732 175.604 176.094 0.403 0.000 1.026 10 V CA -0.481 61.967 62.300 0.246 0.000 0.868 10 V CB 1.006 32.974 31.823 0.242 0.000 0.982 10 V HN 0.651 nan 8.190 nan 0.000 0.443 11 Y N 1.248 121.690 120.300 0.237 0.000 2.565 11 Y HA 0.508 5.030 4.550 -0.047 0.000 0.330 11 Y C -0.989 175.018 175.900 0.179 0.000 1.150 11 Y CA -1.451 56.749 58.100 0.167 0.000 1.055 11 Y CB 1.202 39.687 38.460 0.041 0.000 1.337 11 Y HN 0.527 nan 8.280 nan 0.000 0.457 12 D N 2.295 122.851 120.400 0.260 0.000 2.352 12 D HA 0.164 4.777 4.640 -0.046 0.000 0.245 12 D C 0.583 177.017 176.300 0.223 0.000 1.224 12 D CA 0.319 54.426 54.000 0.178 0.000 0.879 12 D CB 1.706 42.584 40.800 0.130 0.000 1.057 12 D HN 0.813 nan 8.370 nan 0.000 0.491 13 T N 1.751 116.438 114.554 0.221 0.000 2.746 13 T HA -0.167 4.155 4.350 -0.046 0.000 0.267 13 T C 1.846 176.632 174.700 0.143 0.000 1.039 13 T CA 1.762 63.999 62.100 0.228 0.000 1.142 13 T CB -0.385 68.619 68.868 0.226 0.000 0.866 13 T HN 0.589 nan 8.240 nan 0.000 0.444 14 T N 0.202 114.822 114.554 0.111 0.000 3.052 14 T HA -0.039 4.283 4.350 -0.046 0.000 0.270 14 T C 1.382 176.128 174.700 0.077 0.000 1.147 14 T CA 0.946 63.095 62.100 0.081 0.000 1.089 14 T CB -0.278 68.627 68.868 0.062 0.000 0.875 14 T HN 0.323 nan 8.240 nan 0.000 0.541 15 K N 0.092 120.547 120.400 0.091 0.000 2.440 15 K HA 0.450 4.743 4.320 -0.046 0.000 0.206 15 K C -0.388 176.250 176.600 0.063 0.000 1.025 15 K CA -0.204 56.128 56.287 0.075 0.000 1.135 15 K CB 0.188 32.739 32.500 0.084 0.000 0.856 15 K HN 0.353 nan 8.250 nan 0.000 0.502 16 L N 0.180 121.440 121.223 0.061 0.000 2.350 16 L HA 0.343 4.656 4.340 -0.046 0.000 0.260 16 L C 0.536 177.424 176.870 0.029 0.000 1.015 16 L CA -1.031 53.825 54.840 0.027 0.000 0.821 16 L CB 2.067 44.129 42.059 0.004 0.000 1.370 16 L HN 0.105 nan 8.230 nan 0.000 0.416 17 T N -3.370 111.188 114.554 0.005 0.000 2.667 17 T HA -0.017 4.305 4.350 -0.046 0.000 0.305 17 T C 0.828 175.565 174.700 0.062 0.000 1.022 17 T CA 0.455 62.572 62.100 0.029 0.000 0.995 17 T CB 0.720 69.590 68.868 0.002 0.000 1.026 17 T HN 0.686 nan 8.240 nan 0.000 0.527 18 H N -0.508 118.544 119.070 -0.030 0.000 2.370 18 H HA 0.261 4.789 4.556 -0.045 0.000 0.304 18 H C 1.858 177.158 175.328 -0.047 0.000 1.055 18 H CA 1.206 57.236 56.048 -0.029 0.000 1.373 18 H CB -0.411 29.339 29.762 -0.020 0.000 1.423 18 H HN 0.403 nan 8.280 nan 0.000 0.533 19 L N 1.149 122.381 121.223 0.015 0.000 2.079 19 L HA -0.141 4.172 4.340 -0.046 0.000 0.210 19 L C 1.948 178.748 176.870 -0.117 0.000 1.081 19 L CA 1.749 56.550 54.840 -0.065 0.000 0.752 19 L CB -0.554 41.485 42.059 -0.032 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.433 20 E N -1.198 118.940 120.200 -0.103 0.000 2.028 20 E HA -0.258 4.064 4.350 -0.046 0.000 0.191 20 E C 2.176 178.668 176.600 -0.180 0.000 0.988 20 E CA 1.442 57.757 56.400 -0.143 0.000 0.799 20 E CB -0.122 29.497 29.700 -0.134 0.000 0.755 20 E HN 0.596 nan 8.360 nan 0.000 0.447 21 Q N -0.262 119.438 119.800 -0.167 0.000 2.096 21 Q HA -0.162 4.150 4.340 -0.046 0.000 0.204 21 Q C 2.222 178.100 176.000 -0.203 0.000 0.982 21 Q CA 1.929 57.626 55.803 -0.177 0.000 0.850 21 Q CB -0.094 28.575 28.738 -0.116 0.000 0.901 21 Q HN 0.243 nan 8.270 nan 0.000 0.422 22 T N 0.772 115.173 114.554 -0.255 0.000 2.833 22 T HA -0.115 4.207 4.350 -0.046 0.000 0.269 22 T C 1.476 176.036 174.700 -0.234 0.000 1.054 22 T CA 1.004 62.955 62.100 -0.248 0.000 1.135 22 T CB -0.177 68.535 68.868 -0.260 0.000 0.869 22 T HN 0.305 nan 8.240 nan 0.000 0.466 23 N N 0.761 119.339 118.700 -0.203 0.000 2.171 23 N HA 0.047 4.759 4.740 -0.046 0.000 0.184 23 N C 1.929 177.383 175.510 -0.094 0.000 1.021 23 N CA 0.914 53.851 53.050 -0.188 0.000 0.854 23 N CB -0.121 38.307 38.487 -0.099 0.000 0.994 23 N HN 0.359 nan 8.380 nan 0.000 0.426 24 I N 1.747 122.277 120.570 -0.067 0.000 2.208 24 I HA -0.259 3.883 4.170 -0.046 0.000 0.245 24 I C 1.463 177.602 176.117 0.037 0.000 1.097 24 I CA 0.928 62.237 61.300 0.016 0.000 1.363 24 I CB -0.320 37.524 38.000 -0.260 0.000 1.051 24 I HN 0.094 nan 8.210 nan 0.000 0.413 25 N N 1.044 119.695 118.700 -0.081 0.000 2.364 25 N HA -0.110 4.602 4.740 -0.046 0.000 0.183 25 N C 1.842 177.282 175.510 -0.116 0.000 1.022 25 N CA 1.035 54.048 53.050 -0.062 0.000 0.883 25 N CB -0.389 38.052 38.487 -0.078 0.000 0.965 25 N HN 0.394 nan 8.380 nan 0.000 0.438 26 L N -0.907 120.111 121.223 -0.341 0.000 2.265 26 L HA -0.092 4.221 4.340 -0.046 0.000 0.215 26 L C 1.133 177.770 176.870 -0.388 0.000 1.117 26 L CA 0.970 55.490 54.840 -0.533 0.000 0.782 26 L CB -0.411 40.967 42.059 -1.136 0.000 0.914 26 L HN 0.039 nan 8.230 nan 0.000 0.441 27 F N -0.826 119.165 119.950 0.068 0.000 2.731 27 F HA 0.249 4.746 4.527 -0.050 0.000 0.298 27 F C 1.160 177.123 175.800 0.272 0.000 1.106 27 F CA -0.759 57.282 58.000 0.069 0.000 1.329 27 F CB -0.100 38.834 39.000 -0.110 0.000 1.100 27 F HN -0.174 nan 8.300 nan 0.000 0.592 28 I N 0.914 121.682 120.570 0.329 0.000 2.598 28 I HA 0.372 4.514 4.170 -0.046 0.000 0.284 28 I C 0.843 177.146 176.117 0.309 0.000 1.140 28 I CA 0.676 62.141 61.300 0.275 0.000 1.420 28 I CB -0.278 37.818 38.000 0.160 0.000 1.387 28 I HN 0.300 nan 8.210 nan 0.000 0.553 29 G N 5.483 114.451 108.800 0.280 0.000 2.352 29 G HA2 0.040 3.972 3.960 -0.046 0.000 0.283 29 G HA3 0.040 3.972 3.960 -0.046 0.000 0.283 29 G C -1.764 173.062 174.900 -0.124 0.000 1.308 29 G CA -0.848 44.241 45.100 -0.020 0.000 0.892 29 G HN 0.425 nan 8.290 nan 0.000 0.504 30 N N -0.186 118.219 118.700 -0.492 0.000 2.342 30 N HA 0.702 5.414 4.740 -0.046 0.000 0.293 30 N C -1.555 173.648 175.510 -0.512 0.000 1.026 30 N CA -0.141 52.730 53.050 -0.298 0.000 0.857 30 N CB 1.489 39.870 38.487 -0.178 0.000 1.256 30 N HN 0.549 nan 8.380 nan 0.000 0.484 31 W N 0.287 121.614 121.300 0.046 0.000 3.032 31 W HA 0.590 5.219 4.660 -0.052 0.000 0.335 31 W C -0.275 176.392 176.519 0.245 0.000 1.154 31 W CA -0.552 56.871 57.345 0.129 0.000 1.204 31 W CB 1.571 31.115 29.460 0.139 0.000 1.416 31 W HN 0.160 nan 8.180 nan 0.000 0.521 32 S N 1.621 117.622 115.700 0.500 0.000 2.546 32 S HA 0.346 4.788 4.470 -0.046 0.000 0.274 32 S C -1.274 173.470 174.600 0.240 0.000 1.121 32 S CA -0.972 57.486 58.200 0.431 0.000 0.887 32 S CB 1.796 65.165 63.200 0.281 0.000 1.094 32 S HN 0.477 nan 8.310 nan 0.000 0.474 33 N N 1.622 120.329 118.700 0.012 0.000 2.546 33 N HA 0.095 4.807 4.740 -0.046 0.000 0.238 33 N C 0.822 176.367 175.510 0.059 0.000 0.984 33 N CA -0.156 52.795 53.050 -0.165 0.000 0.935 33 N CB 0.365 38.498 38.487 -0.590 0.000 1.122 33 N HN 0.841 nan 8.380 nan 0.000 0.510 34 H N 2.391 121.502 119.070 0.068 0.000 2.492 34 H HA -0.155 4.366 4.556 -0.058 0.000 0.296 34 H C 0.567 175.890 175.328 -0.008 0.000 1.095 34 H CA 1.853 57.978 56.048 0.129 0.000 1.281 34 H CB 0.788 30.608 29.762 0.096 0.000 1.374 34 H HN 0.567 nan 8.280 nan 0.000 0.545 35 Q N -0.006 119.792 119.800 -0.003 0.000 2.324 35 Q HA 0.118 4.431 4.340 -0.046 0.000 0.207 35 Q C 1.960 177.876 176.000 -0.141 0.000 0.928 35 Q CA 0.423 56.191 55.803 -0.057 0.000 0.890 35 Q CB 0.387 29.128 28.738 0.004 0.000 1.001 35 Q HN 0.386 nan 8.270 nan 0.000 0.517 36 L N 0.216 121.336 121.223 -0.171 0.000 2.607 36 L HA 0.204 4.516 4.340 -0.046 0.000 0.228 36 L C -0.192 176.506 176.870 -0.287 0.000 1.123 36 L CA 0.200 54.935 54.840 -0.175 0.000 0.890 36 L CB 0.085 42.075 42.059 -0.114 0.000 1.103 36 L HN 0.155 nan 8.230 nan 0.000 0.468 37 Q N 0.523 120.018 119.800 -0.509 0.000 2.452 37 Q HA -0.221 4.091 4.340 -0.046 0.000 0.318 37 Q C -0.334 175.304 176.000 -0.602 0.000 1.386 37 Q CA 0.919 56.040 55.803 -1.136 0.000 0.872 37 Q CB -0.968 27.183 28.738 -0.978 0.000 1.151 37 Q HN 0.382 nan 8.270 nan 0.000 0.417 38 K N 0.011 120.297 120.400 -0.191 0.000 2.318 38 K HA 0.723 5.015 4.320 -0.046 0.000 0.249 38 K C -0.776 176.073 176.600 0.415 0.000 0.942 38 K CA -0.575 55.799 56.287 0.145 0.000 0.808 38 K CB 2.269 34.864 32.500 0.157 0.000 1.189 38 K HN 0.059 nan 8.250 nan 0.000 0.428 39 S N 2.291 118.224 115.700 0.390 0.000 2.546 39 S HA 0.676 5.119 4.470 -0.046 0.000 0.274 39 S C -1.332 173.366 174.600 0.164 0.000 1.121 39 S CA -0.857 57.555 58.200 0.353 0.000 0.887 39 S CB 0.788 64.123 63.200 0.225 0.000 1.094 39 S HN 0.563 nan 8.310 nan 0.000 0.474 40 I N 0.592 121.238 120.570 0.126 0.000 2.608 40 I HA 0.736 4.878 4.170 -0.046 0.000 0.295 40 I C -0.928 175.215 176.117 0.043 0.000 1.049 40 I CA -0.887 60.396 61.300 -0.029 0.000 1.063 40 I CB 1.711 39.593 38.000 -0.196 0.000 1.248 40 I HN 0.637 nan 8.210 nan 0.000 0.424 41 C N 7.463 126.734 119.300 -0.049 0.000 2.321 41 C HA 0.651 5.083 4.460 -0.046 0.000 0.323 41 C C -0.237 174.823 174.990 0.117 0.000 1.191 41 C CA -0.364 58.686 59.018 0.054 0.000 1.455 41 C CB -0.690 27.053 27.740 0.004 0.000 2.083 41 C HN 0.748 nan 8.230 nan 0.000 0.442 42 I N 7.164 127.827 120.570 0.156 0.000 2.336 42 I HA 0.629 4.771 4.170 -0.046 0.000 0.292 42 I C 0.119 176.309 176.117 0.121 0.000 0.991 42 I CA -0.166 61.188 61.300 0.090 0.000 1.227 42 I CB 0.750 38.804 38.000 0.091 0.000 1.366 42 I HN 0.527 nan 8.210 nan 0.000 0.466 43 R N 3.340 123.894 120.500 0.090 0.000 2.774 43 R HA 0.326 4.638 4.340 -0.046 0.000 0.272 43 R C -0.991 175.397 176.300 0.146 0.000 1.000 43 R CA -0.972 55.196 56.100 0.114 0.000 0.906 43 R CB 1.683 32.036 30.300 0.089 0.000 1.227 43 R HN 0.646 nan 8.270 nan 0.000 0.468 44 H N 0.270 119.357 119.070 0.028 0.000 2.846 44 H HA 0.357 4.885 4.556 -0.047 0.000 0.278 44 H C 0.073 175.341 175.328 -0.099 0.000 1.117 44 H CA -0.202 55.827 56.048 -0.032 0.000 1.406 44 H CB 0.704 30.434 29.762 -0.053 0.000 1.445 44 H HN 0.724 nan 8.280 nan 0.000 0.469 45 G N 3.449 112.257 108.800 0.014 0.000 2.736 45 G HA2 0.322 4.254 3.960 -0.046 0.000 0.229 45 G HA3 0.322 4.254 3.960 -0.046 0.000 0.229 45 G C -0.829 173.941 174.900 -0.216 0.000 1.380 45 G CA -0.212 44.810 45.100 -0.130 0.000 1.040 45 G HN 0.786 nan 8.290 nan 0.000 0.568 46 D N -3.580 116.713 120.400 -0.178 0.000 3.009 46 D HA 0.204 4.816 4.640 -0.046 0.000 0.318 46 D C 0.300 176.532 176.300 -0.112 0.000 1.273 46 D CA -0.523 53.386 54.000 -0.152 0.000 1.001 46 D CB 0.071 40.763 40.800 -0.181 0.000 1.411 46 D HN 0.159 nan 8.370 nan 0.000 0.577 47 D N -1.047 119.311 120.400 -0.070 0.000 2.221 47 D HA -0.100 4.512 4.640 -0.046 0.000 0.204 47 D C 1.444 177.699 176.300 -0.076 0.000 0.982 47 D CA 2.174 56.155 54.000 -0.032 0.000 0.857 47 D CB -0.017 40.775 40.800 -0.013 0.000 0.934 47 D HN 0.587 nan 8.370 nan 0.000 0.475 48 T N -2.938 111.541 114.554 -0.125 0.000 3.086 48 T HA 0.141 4.463 4.350 -0.046 0.000 0.250 48 T C 0.987 175.510 174.700 -0.294 0.000 1.074 48 T CA -0.375 61.621 62.100 -0.173 0.000 0.988 48 T CB 0.436 69.214 68.868 -0.150 0.000 0.988 48 T HN -0.242 nan 8.240 nan 0.000 0.530 49 S N 1.701 117.242 115.700 -0.265 0.000 2.579 49 S HA 0.238 4.680 4.470 -0.046 0.000 0.275 49 S C 0.052 174.426 174.600 -0.377 0.000 1.345 49 S CA -0.483 57.535 58.200 -0.303 0.000 1.031 49 S CB 0.187 63.267 63.200 -0.200 0.000 0.892 49 S HN 0.457 nan 8.310 nan 0.000 0.529 50 H N 1.816 120.819 119.070 -0.112 0.000 2.500 50 H HA 0.301 4.829 4.556 -0.047 0.000 0.351 50 H C 0.597 175.876 175.328 -0.082 0.000 1.281 50 H CA -0.531 55.459 56.048 -0.096 0.000 1.368 50 H CB 0.280 29.994 29.762 -0.081 0.000 1.616 50 H HN 0.641 nan 8.280 nan 0.000 0.591 51 N N 0.897 119.655 118.700 0.097 0.000 2.725 51 N HA -0.211 4.501 4.740 -0.046 0.000 0.251 51 N C -0.634 174.908 175.510 0.053 0.000 1.031 51 N CA 0.549 53.665 53.050 0.110 0.000 0.720 51 N CB -0.825 37.816 38.487 0.257 0.000 0.930 51 N HN 0.577 nan 8.380 nan 0.000 0.543 52 Q N -0.112 119.540 119.800 -0.246 0.000 2.288 52 Q HA 0.376 4.688 4.340 -0.046 0.000 0.254 52 Q C -0.613 175.115 176.000 -0.453 0.000 0.932 52 Q CA 0.220 55.714 55.803 -0.515 0.000 0.902 52 Q CB 0.641 28.589 28.738 -1.316 0.000 1.203 52 Q HN 0.225 nan 8.270 nan 0.000 0.415 53 Y N 0.050 120.285 120.300 -0.108 0.000 2.499 53 Y HA 0.268 4.791 4.550 -0.046 0.000 0.347 53 Y C -0.305 175.909 175.900 0.524 0.000 0.987 53 Y CA -0.871 57.407 58.100 0.296 0.000 1.044 53 Y CB 1.583 40.177 38.460 0.223 0.000 1.245 53 Y HN 0.580 nan 8.280 nan 0.000 0.461 54 H N 3.779 123.271 119.070 0.703 0.000 2.457 54 H HA 0.496 5.025 4.556 -0.046 0.000 0.335 54 H C -0.945 174.627 175.328 0.406 0.000 1.115 54 H CA -0.666 55.694 56.048 0.520 0.000 1.219 54 H CB 1.028 30.974 29.762 0.307 0.000 1.471 54 H HN 0.671 nan 8.280 nan 0.000 0.491 55 I N 6.723 127.225 120.570 -0.113 0.000 2.416 55 I HA -0.085 4.057 4.170 -0.046 0.000 0.288 55 I C 1.108 176.986 176.117 -0.398 0.000 1.051 55 I CA -0.047 61.166 61.300 -0.145 0.000 1.375 55 I CB 1.293 39.227 38.000 -0.110 0.000 1.407 55 I HN 0.612 nan 8.210 nan 0.000 0.516 56 L N 6.374 127.519 121.223 -0.130 0.000 2.253 56 L HA 0.207 4.519 4.340 -0.046 0.000 0.205 56 L C 0.043 176.997 176.870 0.141 0.000 1.078 56 L CA 0.778 55.597 54.840 -0.035 0.000 0.805 56 L CB 0.119 42.207 42.059 0.049 0.000 0.963 56 L HN 0.453 nan 8.230 nan 0.000 0.459 57 F N -0.205 119.716 119.950 -0.048 0.000 2.654 57 F HA 0.496 4.994 4.527 -0.048 0.000 0.314 57 F C -1.458 174.327 175.800 -0.025 0.000 1.116 57 F CA -1.061 56.921 58.000 -0.029 0.000 1.017 57 F CB 1.354 40.345 39.000 -0.016 0.000 1.285 57 F HN -0.283 nan 8.300 nan 0.000 0.448 58 I N 4.532 124.665 120.570 -0.728 0.000 2.362 58 I HA 0.313 4.455 4.170 -0.046 0.000 0.289 58 I C -1.200 174.495 176.117 -0.703 0.000 0.994 58 I CA -0.528 60.472 61.300 -0.499 0.000 1.158 58 I CB 1.607 39.391 38.000 -0.360 0.000 1.315 58 I HN 0.401 nan 8.210 nan 0.000 0.451 59 D N 4.616 124.864 120.400 -0.253 0.000 2.462 59 D HA 0.117 4.730 4.640 -0.046 0.000 0.249 59 D C 1.326 177.659 176.300 0.054 0.000 1.117 59 D CA -0.332 53.663 54.000 -0.009 0.000 0.900 59 D CB 1.157 42.141 40.800 0.307 0.000 1.039 59 D HN 0.706 nan 8.370 nan 0.000 0.516 60 T N 1.118 115.664 114.554 -0.014 0.000 2.620 60 T HA -0.304 4.018 4.350 -0.046 0.000 0.267 60 T C 1.694 176.395 174.700 0.003 0.000 1.044 60 T CA 1.627 63.718 62.100 -0.015 0.000 1.161 60 T CB -0.267 68.585 68.868 -0.027 0.000 0.862 60 T HN 0.262 nan 8.240 nan 0.000 0.438 61 A N 0.551 123.372 122.820 0.001 0.000 2.072 61 A HA 0.105 4.397 4.320 -0.046 0.000 0.216 61 A C 2.027 179.431 177.584 -0.299 0.000 1.156 61 A CA 0.743 52.694 52.037 -0.144 0.000 0.701 61 A CB -0.428 18.457 19.000 -0.191 0.000 0.816 61 A HN 0.817 nan 8.150 nan 0.000 0.458 62 H N -0.960 118.162 119.070 0.088 0.000 2.652 62 H HA 0.181 4.710 4.556 -0.047 0.000 0.274 62 H C -0.391 175.023 175.328 0.143 0.000 1.021 62 H CA 0.309 56.420 56.048 0.105 0.000 1.187 62 H CB 0.149 29.971 29.762 0.100 0.000 1.505 62 H HN 0.595 nan 8.280 nan 0.000 0.530 63 Q N 1.066 120.982 119.800 0.194 0.000 2.448 63 Q HA -0.205 4.107 4.340 -0.046 0.000 0.356 63 Q C -0.006 176.206 176.000 0.352 0.000 1.430 63 Q CA 0.533 56.451 55.803 0.192 0.000 1.011 63 Q CB -0.763 28.081 28.738 0.177 0.000 1.203 63 Q HN 0.467 nan 8.270 nan 0.000 0.351 64 R N 1.462 122.135 120.500 0.290 0.000 2.698 64 R HA 0.800 5.112 4.340 -0.046 0.000 0.275 64 R C -1.130 175.238 176.300 0.113 0.000 1.001 64 R CA -0.824 55.419 56.100 0.237 0.000 0.896 64 R CB 1.399 31.817 30.300 0.198 0.000 1.218 64 R HN 0.378 nan 8.270 nan 0.000 0.462 65 I N -0.706 119.834 120.570 -0.050 0.000 2.828 65 I HA 0.590 4.732 4.170 -0.046 0.000 0.302 65 I C -1.355 174.797 176.117 0.059 0.000 1.101 65 I CA -1.095 60.185 61.300 -0.033 0.000 1.031 65 I CB 2.611 40.521 38.000 -0.149 0.000 1.231 65 I HN 0.454 nan 8.210 nan 0.000 0.427 66 K N 4.678 125.157 120.400 0.132 0.000 2.324 66 K HA 0.731 5.023 4.320 -0.046 0.000 0.253 66 K C -1.524 175.190 176.600 0.189 0.000 0.932 66 K CA -0.525 55.806 56.287 0.073 0.000 0.799 66 K CB 2.394 34.932 32.500 0.063 0.000 1.154 66 K HN 0.662 nan 8.250 nan 0.000 0.425 67 F N -2.079 117.911 119.950 0.066 0.000 2.711 67 F HA 0.679 5.177 4.527 -0.049 0.000 0.313 67 F C -0.913 175.072 175.800 0.309 0.000 1.141 67 F CA -0.942 57.133 58.000 0.125 0.000 0.941 67 F CB 1.526 40.583 39.000 0.094 0.000 1.349 67 F HN 0.258 nan 8.300 nan 0.000 0.464 68 S N -0.021 116.011 115.700 0.552 0.000 2.595 68 S HA 0.695 5.138 4.470 -0.046 0.000 0.281 68 S C -1.096 173.845 174.600 0.568 0.000 1.117 68 S CA -0.728 57.785 58.200 0.522 0.000 0.873 68 S CB 1.887 65.265 63.200 0.297 0.000 1.108 68 S HN 0.978 nan 8.310 nan 0.000 0.477 69 S N 0.824 116.726 115.700 0.336 0.000 2.586 69 S HA 0.462 4.904 4.470 -0.046 0.000 0.274 69 S C 0.582 175.275 174.600 0.155 0.000 1.281 69 S CA -0.419 57.678 58.200 -0.172 0.000 1.035 69 S CB -0.017 62.967 63.200 -0.361 0.000 0.962 69 S HN 0.468 nan 8.310 nan 0.000 0.512 70 F N 1.975 121.842 119.950 -0.138 0.000 2.192 70 F HA -0.063 4.436 4.527 -0.047 0.000 0.301 70 F C 1.965 177.748 175.800 -0.029 0.000 1.079 70 F CA 1.650 59.629 58.000 -0.036 0.000 1.303 70 F CB -0.646 38.333 39.000 -0.035 0.000 1.024 70 F HN 0.784 nan 8.300 nan 0.000 0.494 71 D N -2.536 117.949 120.400 0.141 0.000 2.340 71 D HA 0.018 4.630 4.640 -0.046 0.000 0.217 71 D C -0.060 176.276 176.300 0.061 0.000 1.081 71 D CA 0.203 54.252 54.000 0.082 0.000 0.842 71 D CB -0.486 40.351 40.800 0.062 0.000 0.934 71 D HN 0.070 nan 8.370 nan 0.000 0.511 72 N N 0.587 119.330 118.700 0.072 0.000 2.664 72 N HA 0.067 4.779 4.740 -0.046 0.000 0.268 72 N C -0.297 175.254 175.510 0.069 0.000 1.222 72 N CA -0.177 52.912 53.050 0.064 0.000 0.805 72 N CB 1.279 39.811 38.487 0.074 0.000 1.399 72 N HN -0.066 nan 8.380 nan 0.000 0.547 73 E N 0.612 120.839 120.200 0.046 0.000 2.418 73 E HA -0.054 4.268 4.350 -0.046 0.000 0.197 73 E C 0.547 177.161 176.600 0.024 0.000 1.026 73 E CA 0.706 57.133 56.400 0.046 0.000 0.862 73 E CB 0.482 30.197 29.700 0.025 0.000 0.799 73 E HN 0.480 nan 8.360 nan 0.000 0.518 74 E N 0.034 120.238 120.200 0.007 0.000 2.216 74 E HA -0.018 4.305 4.350 -0.046 0.000 0.192 74 E C 0.520 177.086 176.600 -0.057 0.000 0.988 74 E CA 0.562 56.950 56.400 -0.021 0.000 0.834 74 E CB 0.172 29.860 29.700 -0.019 0.000 0.772 74 E HN 0.308 nan 8.360 nan 0.000 0.479 75 I N 2.000 122.528 120.570 -0.071 0.000 2.315 75 I HA 0.222 4.364 4.170 -0.046 0.000 0.291 75 I C 0.161 176.125 176.117 -0.256 0.000 1.006 75 I CA -0.404 60.775 61.300 -0.202 0.000 1.265 75 I CB 1.063 38.909 38.000 -0.257 0.000 1.387 75 I HN -0.237 nan 8.210 nan 0.000 0.475 76 I N 6.535 126.915 120.570 -0.316 0.000 2.359 76 I HA 0.292 4.434 4.170 -0.046 0.000 0.294 76 I C -0.800 174.998 176.117 -0.531 0.000 0.987 76 I CA -0.604 60.524 61.300 -0.287 0.000 1.225 76 I CB 1.030 38.924 38.000 -0.177 0.000 1.366 76 I HN 0.388 nan 8.210 nan 0.000 0.466 77 Y N 6.224 126.247 120.300 -0.461 0.000 2.361 77 Y HA 0.579 5.096 4.550 -0.054 0.000 0.332 77 Y C -0.242 175.217 175.900 -0.734 0.000 1.101 77 Y CA -0.688 56.995 58.100 -0.696 0.000 1.137 77 Y CB 1.388 39.096 38.460 -1.253 0.000 1.207 77 Y HN 0.309 nan 8.280 nan 0.000 0.463 78 I N 4.127 124.522 120.570 -0.291 0.000 2.468 78 I HA 0.331 4.474 4.170 -0.046 0.000 0.285 78 I C -1.100 174.952 176.117 -0.109 0.000 1.039 78 I CA -0.271 60.925 61.300 -0.173 0.000 1.074 78 I CB 1.410 39.346 38.000 -0.107 0.000 1.228 78 I HN 0.384 nan 8.210 nan 0.000 0.436 79 L N 5.580 126.729 121.223 -0.124 0.000 2.313 79 L HA 0.545 4.857 4.340 -0.046 0.000 0.283 79 L C -0.958 175.853 176.870 -0.099 0.000 1.013 79 L CA -0.445 54.267 54.840 -0.213 0.000 0.816 79 L CB 1.626 43.308 42.059 -0.630 0.000 1.236 79 L HN 0.541 nan 8.230 nan 0.000 0.419 80 D N 1.215 121.691 120.400 0.125 0.000 2.375 80 D HA 0.240 4.852 4.640 -0.046 0.000 0.247 80 D C -1.072 175.485 176.300 0.428 0.000 1.061 80 D CA -0.278 53.896 54.000 0.290 0.000 0.834 80 D CB 1.668 42.568 40.800 0.167 0.000 1.247 80 D HN 0.256 nan 8.370 nan 0.000 0.489 81 Y N 2.632 123.122 120.300 0.316 0.000 2.359 81 Y HA 0.149 4.672 4.550 -0.045 0.000 0.334 81 Y C 0.605 176.548 175.900 0.072 0.000 1.058 81 Y CA 0.192 58.341 58.100 0.082 0.000 1.244 81 Y CB 0.984 39.360 38.460 -0.140 0.000 1.187 81 Y HN 0.430 nan 8.280 nan 0.000 0.510 82 D N 2.550 122.769 120.400 -0.302 0.000 2.454 82 D HA 0.001 4.613 4.640 -0.046 0.000 0.247 82 D C -0.407 175.442 176.300 -0.751 0.000 1.143 82 D CA 1.499 55.306 54.000 -0.323 0.000 0.972 82 D CB 0.141 40.874 40.800 -0.111 0.000 1.070 82 D HN 0.776 nan 8.370 nan 0.000 0.433 83 D N -2.773 117.207 120.400 -0.700 0.000 2.752 83 D HA 0.097 4.709 4.640 -0.046 0.000 0.313 83 D C 0.937 177.104 176.300 -0.221 0.000 1.225 83 D CA 0.289 53.893 54.000 -0.659 0.000 0.976 83 D CB 0.283 40.979 40.800 -0.173 0.000 1.443 83 D HN 0.059 nan 8.370 nan 0.000 0.515 84 T N -2.710 111.901 114.554 0.095 0.000 2.802 84 T HA -0.253 4.070 4.350 -0.046 0.000 0.269 84 T C 1.028 175.855 174.700 0.212 0.000 1.062 84 T CA 1.585 63.825 62.100 0.234 0.000 1.133 84 T CB -0.326 68.638 68.868 0.159 0.000 0.852 84 T HN 0.291 nan 8.240 nan 0.000 0.485 85 Q N 0.195 120.076 119.800 0.136 0.000 2.282 85 Q HA 0.321 4.633 4.340 -0.046 0.000 0.206 85 Q C -0.671 175.207 176.000 -0.204 0.000 0.878 85 Q CA 0.201 55.975 55.803 -0.050 0.000 0.944 85 Q CB 0.491 29.096 28.738 -0.223 0.000 1.100 85 Q HN 0.822 nan 8.270 nan 0.000 0.509 86 H N -0.589 118.665 119.070 0.308 0.000 3.083 86 H HA 0.499 5.023 4.556 -0.053 0.000 0.339 86 H C -0.818 174.512 175.328 0.003 0.000 1.020 86 H CA -0.773 55.386 56.048 0.186 0.000 1.360 86 H CB 1.316 31.117 29.762 0.064 0.000 1.811 86 H HN 0.080 nan 8.280 nan 0.000 0.493 87 I N -0.036 120.539 120.570 0.008 0.000 2.892 87 I HA 0.705 4.847 4.170 -0.046 0.000 0.306 87 I C -1.483 174.672 176.117 0.063 0.000 1.078 87 I CA -1.376 59.883 61.300 -0.069 0.000 1.032 87 I CB 2.084 39.873 38.000 -0.351 0.000 1.229 87 I HN 0.233 nan 8.210 nan 0.000 0.435 88 L N 4.045 125.324 121.223 0.093 0.000 2.362 88 L HA 0.609 4.921 4.340 -0.046 0.000 0.275 88 L C -0.405 176.518 176.870 0.088 0.000 0.998 88 L CA -0.342 54.574 54.840 0.127 0.000 0.820 88 L CB 1.827 43.945 42.059 0.099 0.000 1.270 88 L HN 0.694 nan 8.230 nan 0.000 0.415 89 M N 3.091 122.772 119.600 0.135 0.000 2.436 89 M HA 0.586 5.038 4.480 -0.046 0.000 0.331 89 M C -0.960 175.389 176.300 0.082 0.000 1.135 89 M CA -0.187 55.151 55.300 0.064 0.000 0.987 89 M CB 1.893 34.490 32.600 -0.004 0.000 1.687 89 M HN 0.748 nan 8.290 nan 0.000 0.445 90 Q N 2.123 121.937 119.800 0.023 0.000 2.501 90 Q HA 0.697 5.009 4.340 -0.046 0.000 0.288 90 Q C -1.784 174.178 176.000 -0.063 0.000 1.051 90 Q CA -0.760 55.042 55.803 -0.002 0.000 0.788 90 Q CB 2.588 31.315 28.738 -0.018 0.000 1.469 90 Q HN 0.772 nan 8.270 nan 0.000 0.416 91 T N -0.833 113.660 114.554 -0.101 0.000 2.893 91 T HA 0.786 5.108 4.350 -0.046 0.000 0.291 91 T C -0.574 174.014 174.700 -0.187 0.000 1.028 91 T CA -0.662 61.301 62.100 -0.228 0.000 0.995 91 T CB 1.788 70.506 68.868 -0.249 0.000 1.051 91 T HN 0.466 nan 8.240 nan 0.000 0.470 92 S N 0.178 115.740 115.700 -0.231 0.000 2.671 92 S HA 0.744 5.186 4.470 -0.046 0.000 0.277 92 S C -1.093 173.411 174.600 -0.160 0.000 1.165 92 S CA -0.687 57.418 58.200 -0.159 0.000 0.822 92 S CB 1.732 64.853 63.200 -0.132 0.000 1.150 92 S HN 1.070 nan 8.310 nan 0.000 0.479 93 S N 0.815 116.447 115.700 -0.112 0.000 2.489 93 S HA 0.397 4.839 4.470 -0.046 0.000 0.291 93 S C 0.850 175.403 174.600 -0.079 0.000 1.151 93 S CA -0.463 57.681 58.200 -0.093 0.000 1.082 93 S CB 1.249 64.408 63.200 -0.069 0.000 1.019 93 S HN 0.758 nan 8.310 nan 0.000 0.492 94 K N 2.224 122.584 120.400 -0.067 0.000 2.103 94 K HA 0.002 4.294 4.320 -0.046 0.000 0.204 94 K C 1.257 177.833 176.600 -0.040 0.000 1.052 94 K CA 1.211 57.468 56.287 -0.049 0.000 0.945 94 K CB -0.026 32.456 32.500 -0.031 0.000 0.722 94 K HN 0.644 nan 8.250 nan 0.000 0.443 95 Q N -0.916 118.862 119.800 -0.037 0.000 2.378 95 Q HA 0.165 4.478 4.340 -0.046 0.000 0.229 95 Q C 0.947 176.928 176.000 -0.032 0.000 0.882 95 Q CA 0.499 56.284 55.803 -0.030 0.000 0.936 95 Q CB 1.413 30.137 28.738 -0.023 0.000 1.092 95 Q HN 0.286 nan 8.270 nan 0.000 0.535 96 G N 0.466 109.244 108.800 -0.036 0.000 2.990 96 G HA2 0.683 4.615 3.960 -0.046 0.000 0.208 96 G HA3 0.683 4.615 3.960 -0.046 0.000 0.208 96 G C -0.736 174.141 174.900 -0.039 0.000 1.334 96 G CA -0.581 44.499 45.100 -0.034 0.000 1.024 96 G HN 0.046 nan 8.290 nan 0.000 0.574 97 I N 0.449 120.998 120.570 -0.036 0.000 2.439 97 I HA 0.620 4.762 4.170 -0.046 0.000 0.285 97 I C -0.007 176.087 176.117 -0.037 0.000 1.021 97 I CA -0.374 60.904 61.300 -0.036 0.000 1.091 97 I CB 1.888 39.870 38.000 -0.030 0.000 1.242 97 I HN 0.854 nan 8.210 nan 0.000 0.439 98 G N 3.419 112.193 108.800 -0.043 0.000 2.088 98 G HA2 0.237 4.169 3.960 -0.046 0.000 0.222 98 G HA3 0.237 4.169 3.960 -0.046 0.000 0.222 98 G C -1.108 173.760 174.900 -0.053 0.000 1.690 98 G CA -0.741 44.334 45.100 -0.042 0.000 0.923 98 G HN 0.398 nan 8.290 nan 0.000 0.730 99 T N 1.460 115.984 114.554 -0.049 0.000 2.861 99 T HA 0.748 5.070 4.350 -0.046 0.000 0.287 99 T C 0.737 175.411 174.700 -0.043 0.000 1.003 99 T CA -0.018 62.048 62.100 -0.057 0.000 0.977 99 T CB 1.622 70.457 68.868 -0.056 0.000 0.996 99 T HN 1.470 nan 8.240 nan 0.000 0.448 100 S N 2.598 118.272 115.700 -0.045 0.000 2.600 100 S HA 0.368 4.810 4.470 -0.046 0.000 0.265 100 S C 0.311 174.903 174.600 -0.014 0.000 1.325 100 S CA -0.850 57.336 58.200 -0.025 0.000 1.002 100 S CB 0.549 63.738 63.200 -0.017 0.000 0.921 100 S HN 0.719 nan 8.310 nan 0.000 0.554 101 R N 1.041 121.539 120.500 -0.003 0.000 2.537 101 R HA 0.269 4.581 4.340 -0.046 0.000 0.280 101 R C -2.546 173.764 176.300 0.017 0.000 1.058 101 R CA -1.528 54.574 56.100 0.003 0.000 1.057 101 R CB -0.175 30.127 30.300 0.003 0.000 0.973 101 R HN 0.453 nan 8.270 nan 0.000 0.438 102 P HA 0.001 nan 4.420 nan 0.000 0.268 102 P C -0.881 176.453 177.300 0.056 0.000 1.204 102 P CA 0.197 63.322 63.100 0.042 0.000 0.768 102 P CB 0.488 32.209 31.700 0.035 0.000 0.842 103 I N 3.356 123.986 120.570 0.101 0.000 2.433 103 I HA 0.225 4.367 4.170 -0.046 0.000 0.292 103 I C -0.009 176.187 176.117 0.132 0.000 1.001 103 I CA -0.910 60.444 61.300 0.090 0.000 1.119 103 I CB 1.603 39.679 38.000 0.126 0.000 1.289 103 I HN 0.016 nan 8.210 nan 0.000 0.438 104 V N 7.352 127.290 119.914 0.041 0.000 2.461 104 V HA 0.243 4.335 4.120 -0.046 0.000 0.275 104 V C -0.701 175.426 176.094 0.055 0.000 1.047 104 V CA -0.298 62.062 62.300 0.101 0.000 0.955 104 V CB 0.702 32.580 31.823 0.092 0.000 0.988 104 V HN 0.434 nan 8.190 nan 0.000 0.471 105 Y N 3.363 123.742 120.300 0.132 0.000 2.364 105 Y HA 0.520 5.072 4.550 0.004 0.000 0.340 105 Y C 0.447 176.529 175.900 0.304 0.000 0.975 105 Y CA -0.903 57.315 58.100 0.198 0.000 1.089 105 Y CB 1.709 40.262 38.460 0.155 0.000 1.192 105 Y HN 0.728 nan 8.280 nan 0.000 0.454 106 E N 2.450 122.904 120.200 0.425 0.000 2.227 106 E HA 0.524 4.846 4.350 -0.046 0.000 0.268 106 E C -1.003 175.734 176.600 0.229 0.000 0.907 106 E CA -1.347 55.199 56.400 0.244 0.000 0.786 106 E CB 2.117 31.841 29.700 0.041 0.000 1.191 106 E HN 0.497 nan 8.360 nan 0.000 0.411 107 R N 2.286 122.783 120.500 -0.006 0.000 2.347 107 R HA 0.239 4.552 4.340 -0.046 0.000 0.304 107 R C -0.220 175.919 176.300 -0.269 0.000 1.072 107 R CA -0.180 55.681 56.100 -0.400 0.000 0.980 107 R CB 0.289 30.213 30.300 -0.626 0.000 0.986 107 R HN 0.639 nan 8.270 nan 0.000 0.448 108 L N 3.704 124.757 121.223 -0.284 0.000 2.343 108 L HA 0.788 5.100 4.340 -0.046 0.000 0.264 108 L C -0.050 176.699 176.870 -0.203 0.000 1.050 108 L CA -0.656 54.074 54.840 -0.182 0.000 0.956 108 L CB 0.805 42.799 42.059 -0.107 0.000 1.576 108 L HN 0.595 nan 8.230 nan 0.000 0.521 109 V N 0.000 119.831 119.914 -0.138 0.000 2.409 109 V HA 0.000 4.092 4.120 -0.046 0.000 0.244 109 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 109 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556