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 1p7q_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAEXXXX NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTXXDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.124 176.117 0.011 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 1 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 2 Q N 4.723 124.563 119.800 0.068 0.000 2.169 2 Q HA 0.785 5.125 4.340 0.000 0.000 0.234 2 Q C -0.359 175.750 176.000 0.181 0.000 0.980 2 Q CA -0.952 54.944 55.803 0.155 0.000 0.941 2 Q CB 1.923 30.727 28.738 0.110 0.000 1.199 2 Q HN 0.561 nan 8.270 nan 0.000 0.496 3 R N -1.138 119.539 120.500 0.297 0.000 2.647 3 R HA 0.315 4.655 4.340 0.000 0.000 0.260 3 R C -1.295 175.225 176.300 0.368 0.000 1.154 3 R CA -0.621 55.644 56.100 0.274 0.000 1.029 3 R CB 0.339 30.771 30.300 0.218 0.000 1.262 3 R HN 0.403 nan 8.270 nan 0.000 0.437 4 T N 4.541 119.267 114.554 0.286 0.000 2.856 4 T HA 0.161 4.511 4.350 0.000 0.000 0.329 4 T C -1.973 172.832 174.700 0.176 0.000 1.094 4 T CA -0.102 62.154 62.100 0.259 0.000 1.112 4 T CB 0.366 69.329 68.868 0.159 0.000 1.009 4 T HN 0.488 nan 8.240 nan 0.000 0.550 5 P HA 0.333 nan 4.420 nan 0.000 0.287 5 P C -1.059 176.209 177.300 -0.053 0.000 1.270 5 P CA -0.922 62.136 63.100 -0.069 0.000 0.844 5 P CB 0.900 32.294 31.700 -0.509 0.000 1.068 6 K N 3.103 123.485 120.400 -0.030 0.000 2.316 6 K HA 0.373 4.693 4.320 0.000 0.000 0.289 6 K C 0.353 176.939 176.600 -0.024 0.000 1.070 6 K CA -0.267 56.024 56.287 0.008 0.000 0.928 6 K CB 0.142 32.675 32.500 0.055 0.000 1.039 6 K HN 0.513 nan 8.250 nan 0.000 0.480 7 I N 2.787 123.364 120.570 0.013 0.000 2.385 7 I HA 0.153 4.323 4.170 0.000 0.000 0.294 7 I C 0.274 176.476 176.117 0.143 0.000 0.988 7 I CA -0.427 60.897 61.300 0.040 0.000 1.265 7 I CB 0.994 39.005 38.000 0.019 0.000 1.388 7 I HN 0.270 nan 8.210 nan 0.000 0.480 8 Q N 5.585 125.531 119.800 0.243 0.000 2.350 8 Q HA 0.345 4.685 4.340 0.000 0.000 0.255 8 Q C -1.425 174.854 176.000 0.466 0.000 0.951 8 Q CA -0.495 55.538 55.803 0.384 0.000 0.751 8 Q CB 2.923 31.944 28.738 0.471 0.000 1.296 8 Q HN 0.401 nan 8.270 nan 0.000 0.453 9 V N 4.507 124.639 119.914 0.364 0.000 2.348 9 V HA 0.427 4.547 4.120 0.000 0.000 0.270 9 V C -0.800 175.611 176.094 0.529 0.000 1.037 9 V CA -0.320 62.151 62.300 0.285 0.000 0.872 9 V CB -0.614 31.373 31.823 0.274 0.000 1.002 9 V HN 0.612 nan 8.190 nan 0.000 0.464 10 Y N 2.065 122.516 120.300 0.251 0.000 2.625 10 Y HA 0.799 5.349 4.550 0.000 0.000 0.338 10 Y C -0.131 175.814 175.900 0.075 0.000 1.123 10 Y CA -1.466 56.837 58.100 0.338 0.000 1.046 10 Y CB 1.058 39.662 38.460 0.240 0.000 1.299 10 Y HN 0.434 nan 8.280 nan 0.000 0.464 11 S N 1.256 117.134 115.700 0.297 0.000 2.585 11 S HA 0.397 4.867 4.470 0.000 0.000 0.277 11 S C 0.876 175.579 174.600 0.172 0.000 1.241 11 S CA -0.795 57.469 58.200 0.107 0.000 1.041 11 S CB 2.082 65.407 63.200 0.209 0.000 0.987 11 S HN 0.945 nan 8.310 nan 0.000 0.512 12 R N 0.718 121.236 120.500 0.029 0.000 2.103 12 R HA -0.112 4.228 4.340 0.000 0.000 0.242 12 R C 0.104 176.251 176.300 -0.256 0.000 1.142 12 R CA 1.529 57.531 56.100 -0.164 0.000 0.960 12 R CB -0.098 29.997 30.300 -0.342 0.000 0.858 12 R HN 0.768 nan 8.270 nan 0.000 0.439 13 H N -1.696 117.484 119.070 0.182 0.000 2.864 13 H HA 0.376 4.932 4.556 0.000 0.000 0.354 13 H C -2.216 173.218 175.328 0.176 0.000 1.208 13 H CA -2.396 53.740 56.048 0.148 0.000 1.191 13 H CB 1.439 31.270 29.762 0.116 0.000 1.889 13 H HN 0.074 nan 8.280 nan 0.000 0.574 14 P HA 0.109 nan 4.420 nan 0.000 0.307 14 P C 0.435 177.856 177.300 0.203 0.000 1.306 14 P CA -0.126 63.116 63.100 0.237 0.000 0.742 14 P CB 0.604 32.402 31.700 0.164 0.000 1.349 15 A N -1.115 121.811 122.820 0.177 0.000 2.024 15 A HA -0.143 4.177 4.320 0.000 0.000 0.220 15 A C 1.245 178.872 177.584 0.073 0.000 1.164 15 A CA 1.484 53.597 52.037 0.127 0.000 0.643 15 A CB -0.775 18.294 19.000 0.115 0.000 0.806 15 A HN 0.703 nan 8.150 nan 0.000 0.451 22 F N 0.415 120.535 119.950 0.282 0.000 2.563 22 F HA 0.589 5.116 4.527 0.000 0.000 0.316 22 F C -0.738 174.823 175.800 -0.398 0.000 1.076 22 F CA -0.858 57.155 58.000 0.023 0.000 0.921 22 F CB 1.726 40.715 39.000 -0.018 0.000 1.209 22 F HN 0.346 nan 8.300 nan 0.000 0.462 23 L N 4.719 125.420 121.223 -0.870 0.000 2.280 23 L HA 0.530 4.870 4.340 0.000 0.000 0.287 23 L C -1.118 175.420 176.870 -0.553 0.000 1.023 23 L CA -0.496 53.636 54.840 -1.180 0.000 0.819 23 L CB 0.395 41.376 42.059 -1.797 0.000 1.212 23 L HN 0.429 nan 8.230 nan 0.000 0.420 24 N N 4.116 122.481 118.700 -0.559 0.000 2.399 24 N HA 0.367 5.107 4.740 0.000 0.000 0.295 24 N C -1.260 173.979 175.510 -0.452 0.000 1.048 24 N CA -0.303 52.432 53.050 -0.525 0.000 0.886 24 N CB 1.890 39.831 38.487 -0.911 0.000 1.185 24 N HN 0.614 nan 8.380 nan 0.000 0.487 25 c N 3.505 122.022 118.600 -0.138 0.000 2.316 25 c HA 0.414 4.984 4.570 0.000 0.000 0.324 25 c C -1.003 173.197 174.090 0.182 0.000 1.226 25 c CA -0.714 55.625 56.329 0.016 0.000 1.450 25 c CB -1.269 41.257 42.510 0.026 0.000 2.123 25 c HN 0.686 nan 8.230 nan 0.000 0.454 26 Y N 6.682 127.055 120.300 0.122 0.000 2.402 26 Y HA 0.541 5.091 4.550 0.000 0.000 0.332 26 Y C -0.072 175.901 175.900 0.121 0.000 0.960 26 Y CA -0.735 57.481 58.100 0.193 0.000 1.228 26 Y CB 1.139 39.825 38.460 0.377 0.000 1.120 26 Y HN 0.632 nan 8.280 nan 0.000 0.491 27 V N 3.731 123.427 119.914 -0.362 0.000 2.350 27 V HA 0.837 4.957 4.120 0.000 0.000 0.276 27 V C -0.272 175.468 176.094 -0.590 0.000 1.028 27 V CA -0.274 61.740 62.300 -0.477 0.000 0.860 27 V CB 0.304 31.776 31.823 -0.586 0.000 0.990 27 V HN 0.748 nan 8.190 nan 0.000 0.453 28 S N 2.334 117.802 115.700 -0.386 0.000 2.704 28 S HA 0.859 5.329 4.470 0.000 0.000 0.296 28 S C 0.768 175.479 174.600 0.185 0.000 1.138 28 S CA -0.280 57.884 58.200 -0.060 0.000 0.875 28 S CB 1.222 64.350 63.200 -0.120 0.000 1.151 28 S HN 2.447 nan 8.310 nan 0.000 0.500 29 G N 0.624 109.615 108.800 0.318 0.000 2.341 29 G HA2 -0.187 3.773 3.960 0.000 0.000 0.292 29 G HA3 -0.187 3.773 3.960 0.000 0.000 0.292 29 G C -0.331 174.781 174.900 0.354 0.000 1.021 29 G CA 0.864 46.133 45.100 0.282 0.000 0.905 29 G HN 1.530 nan 8.290 nan 0.000 0.508 30 F N -0.799 119.217 119.950 0.110 0.000 2.538 30 F HA 0.897 5.425 4.527 0.000 0.000 0.325 30 F C -0.333 175.616 175.800 0.248 0.000 1.066 30 F CA -2.982 55.073 58.000 0.091 0.000 0.946 30 F CB 1.628 40.532 39.000 -0.160 0.000 1.199 30 F HN 0.195 nan 8.300 nan 0.000 0.473 31 H N 2.583 121.776 119.070 0.206 0.000 3.029 31 H HA 0.358 4.914 4.556 0.000 0.000 0.358 31 H C -3.079 172.476 175.328 0.378 0.000 1.129 31 H CA -1.531 54.637 56.048 0.200 0.000 1.230 31 H CB 3.299 33.120 29.762 0.098 0.000 1.827 31 H HN 0.511 nan 8.280 nan 0.000 0.530 32 P HA -0.006 nan 4.420 nan 0.000 0.275 32 P C 0.594 177.777 177.300 -0.195 0.000 1.270 32 P CA 0.054 63.133 63.100 -0.035 0.000 0.791 32 P CB 1.135 32.867 31.700 0.054 0.000 1.089 33 S N -0.772 114.617 115.700 -0.518 0.000 2.329 33 S HA -0.104 4.366 4.470 0.000 0.000 0.215 33 S C 0.384 174.829 174.600 -0.258 0.000 1.031 33 S CA 0.447 58.113 58.200 -0.890 0.000 0.985 33 S CB -1.606 60.812 63.200 -1.304 0.000 0.917 33 S HN 0.533 nan 8.310 nan 0.000 0.441 34 D N 2.561 122.883 120.400 -0.130 0.000 6.826 34 D HA -0.073 4.567 4.640 0.000 0.000 0.196 34 D C -0.303 176.113 176.300 0.193 0.000 1.416 34 D CA 0.716 54.728 54.000 0.020 0.000 0.858 34 D CB -0.488 40.320 40.800 0.014 0.000 1.523 34 D HN 0.437 nan 8.370 nan 0.000 0.885 35 I N 0.438 121.119 120.570 0.186 0.000 2.730 35 I HA 0.187 4.358 4.170 0.000 0.000 0.298 35 I C -0.680 175.487 176.117 0.082 0.000 1.089 35 I CA -0.934 60.497 61.300 0.218 0.000 1.041 35 I CB 2.342 40.532 38.000 0.317 0.000 1.235 35 I HN -0.013 nan 8.210 nan 0.000 0.423 36 E N 5.578 125.788 120.200 0.016 0.000 2.129 36 E HA 0.492 4.842 4.350 0.000 0.000 0.268 36 E C -1.519 174.962 176.600 -0.199 0.000 0.900 36 E CA -0.587 55.776 56.400 -0.061 0.000 0.755 36 E CB 2.452 32.137 29.700 -0.025 0.000 1.117 36 E HN 0.274 nan 8.360 nan 0.000 0.410 37 V N 3.924 123.604 119.914 -0.390 0.000 2.588 37 V HA 0.352 4.472 4.120 0.000 0.000 0.304 37 V C -0.694 175.130 176.094 -0.450 0.000 1.042 37 V CA -0.793 61.140 62.300 -0.612 0.000 0.877 37 V CB 2.053 33.017 31.823 -1.432 0.000 0.996 37 V HN 0.640 nan 8.190 nan 0.000 0.425 38 D N 3.866 124.109 120.400 -0.261 0.000 2.780 38 D HA 0.546 5.186 4.640 0.000 0.000 0.242 38 D C -0.853 175.389 176.300 -0.096 0.000 1.135 38 D CA -0.300 53.617 54.000 -0.139 0.000 0.859 38 D CB 2.801 43.553 40.800 -0.079 0.000 1.530 38 D HN 0.286 nan 8.370 nan 0.000 0.493 39 L N 2.162 123.349 121.223 -0.059 0.000 2.309 39 L HA 0.552 4.893 4.340 0.000 0.000 0.282 39 L C -0.672 176.197 176.870 -0.001 0.000 1.036 39 L CA -0.995 53.821 54.840 -0.039 0.000 0.806 39 L CB 0.935 42.955 42.059 -0.065 0.000 1.220 39 L HN 0.230 nan 8.230 nan 0.000 0.429 40 L N 0.630 121.880 121.223 0.045 0.000 2.455 40 L HA 0.769 5.109 4.340 0.000 0.000 0.264 40 L C -0.355 176.582 176.870 0.111 0.000 0.968 40 L CA -0.851 54.024 54.840 0.059 0.000 0.827 40 L CB 1.344 43.420 42.059 0.028 0.000 1.317 40 L HN 0.439 nan 8.230 nan 0.000 0.407 41 K N 1.079 121.501 120.400 0.038 0.000 2.240 41 K HA 0.547 4.867 4.320 0.000 0.000 0.271 41 K C 0.439 176.955 176.600 -0.140 0.000 1.018 41 K CA -0.256 55.954 56.287 -0.129 0.000 0.874 41 K CB 0.067 32.490 32.500 -0.128 0.000 1.098 41 K HN 0.765 nan 8.250 nan 0.000 0.458 42 N N 1.074 119.667 118.700 -0.178 0.000 2.678 42 N HA -0.267 4.473 4.740 0.000 0.000 0.249 42 N C 1.073 176.555 175.510 -0.047 0.000 1.119 42 N CA 2.117 55.107 53.050 -0.100 0.000 0.718 42 N CB -1.240 37.183 38.487 -0.107 0.000 1.060 42 N HN 1.830 nan 8.380 nan 0.000 0.552 43 G N -1.081 107.704 108.800 -0.025 0.000 2.232 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 43 G C -0.385 174.510 174.900 -0.008 0.000 0.996 43 G CA 0.189 45.284 45.100 -0.009 0.000 0.626 43 G HN 0.375 nan 8.290 nan 0.000 0.509 44 E N 1.532 121.723 120.200 -0.015 0.000 2.130 44 E HA 0.330 4.680 4.350 0.000 0.000 0.284 44 E C 0.743 177.341 176.600 -0.004 0.000 1.018 44 E CA -0.744 55.650 56.400 -0.010 0.000 0.817 44 E CB 1.233 30.924 29.700 -0.015 0.000 1.078 44 E HN 0.513 nan 8.360 nan 0.000 0.396 45 R N 3.644 124.142 120.500 -0.005 0.000 2.538 45 R HA -0.060 4.280 4.340 0.000 0.000 0.273 45 R C -0.036 176.261 176.300 -0.005 0.000 0.967 45 R CA 0.249 56.345 56.100 -0.006 0.000 1.101 45 R CB 0.295 30.589 30.300 -0.010 0.000 0.908 45 R HN 0.449 nan 8.270 nan 0.000 0.411 46 I N 4.059 124.625 120.570 -0.006 0.000 2.440 46 I HA 0.146 4.316 4.170 0.000 0.000 0.294 46 I C 0.766 176.872 176.117 -0.018 0.000 0.995 46 I CA -0.268 61.026 61.300 -0.010 0.000 1.306 46 I CB 1.502 39.492 38.000 -0.015 0.000 1.407 46 I HN 0.632 nan 8.210 nan 0.000 0.501 47 E N 4.257 124.444 120.200 -0.022 0.000 2.292 47 E HA 0.247 4.597 4.350 0.000 0.000 0.258 47 E C 0.121 176.696 176.600 -0.041 0.000 1.115 47 E CA -0.622 55.764 56.400 -0.024 0.000 0.929 47 E CB 0.578 30.265 29.700 -0.022 0.000 1.161 47 E HN 0.331 nan 8.360 nan 0.000 0.453 48 K N -1.558 118.816 120.400 -0.044 0.000 3.407 48 K HA -0.142 4.179 4.320 0.000 0.000 0.312 48 K C -0.287 176.256 176.600 -0.094 0.000 1.302 48 K CA 0.576 56.820 56.287 -0.071 0.000 0.931 48 K CB -2.278 30.170 32.500 -0.086 0.000 1.257 48 K HN 0.269 nan 8.250 nan 0.000 0.454 49 V N 1.885 121.771 119.914 -0.047 0.000 2.613 49 V HA -0.149 3.971 4.120 0.000 0.000 0.289 49 V C 1.098 177.165 176.094 -0.046 0.000 0.985 49 V CA 0.900 63.199 62.300 -0.001 0.000 1.181 49 V CB -0.060 31.828 31.823 0.109 0.000 0.883 49 V HN 0.164 nan 8.190 nan 0.000 0.465 50 E N 3.660 123.756 120.200 -0.172 0.000 2.283 50 E HA 0.558 4.908 4.350 0.000 0.000 0.271 50 E C -0.513 176.054 176.600 -0.056 0.000 1.031 50 E CA -0.640 55.593 56.400 -0.279 0.000 0.868 50 E CB 1.270 30.633 29.700 -0.562 0.000 1.094 50 E HN 0.964 nan 8.360 nan 0.000 0.401 51 H N -1.394 117.684 119.070 0.013 0.000 2.949 51 H HA 0.457 5.013 4.556 0.000 0.000 0.356 51 H C -0.595 174.673 175.328 -0.099 0.000 1.212 51 H CA -1.070 54.823 56.048 -0.259 0.000 1.136 51 H CB 0.475 29.795 29.762 -0.738 0.000 1.869 51 H HN 0.371 nan 8.280 nan 0.000 0.556 52 S N -0.088 115.644 115.700 0.052 0.000 2.671 52 S HA 0.304 4.774 4.470 0.000 0.000 0.272 52 S C -0.326 174.301 174.600 0.044 0.000 1.174 52 S CA -0.779 57.448 58.200 0.045 0.000 1.004 52 S CB 0.551 63.761 63.200 0.016 0.000 1.077 52 S HN 0.672 nan 8.310 nan 0.000 0.553 53 D N 0.304 120.714 120.400 0.016 0.000 2.253 53 D HA 0.353 4.993 4.640 0.000 0.000 0.249 53 D C -0.138 176.115 176.300 -0.077 0.000 1.049 53 D CA -0.450 53.530 54.000 -0.033 0.000 0.929 53 D CB 0.991 41.785 40.800 -0.009 0.000 1.176 53 D HN 0.402 nan 8.370 nan 0.000 0.437 54 L N 1.132 122.287 121.223 -0.114 0.000 2.456 54 L HA 0.257 4.597 4.340 0.000 0.000 0.272 54 L C 0.013 176.806 176.870 -0.127 0.000 1.189 54 L CA 0.934 55.701 54.840 -0.121 0.000 0.846 54 L CB 0.648 42.609 42.059 -0.163 0.000 1.111 54 L HN 0.252 nan 8.230 nan 0.000 0.475 55 S N 2.420 117.971 115.700 -0.248 0.000 2.643 55 S HA 0.825 5.295 4.470 0.000 0.000 0.270 55 S C -1.285 172.940 174.600 -0.624 0.000 1.166 55 S CA -0.333 57.561 58.200 -0.510 0.000 0.815 55 S CB 0.860 63.693 63.200 -0.613 0.000 1.139 55 S HN 0.576 nan 8.310 nan 0.000 0.472 56 F N -0.847 118.840 119.950 -0.439 0.000 2.824 56 F HA 0.874 5.401 4.527 0.000 0.000 0.330 56 F C 0.237 176.062 175.800 0.041 0.000 1.175 56 F CA -0.849 56.980 58.000 -0.284 0.000 0.974 56 F CB 0.454 39.228 39.000 -0.377 0.000 1.430 56 F HN 0.423 nan 8.300 nan 0.000 0.507 57 S N -0.140 115.775 115.700 0.357 0.000 2.430 57 S HA 0.284 4.754 4.470 0.000 0.000 0.246 57 S C 0.942 175.540 174.600 -0.004 0.000 1.155 57 S CA 0.051 58.366 58.200 0.192 0.000 1.054 57 S CB 0.604 63.891 63.200 0.144 0.000 1.154 57 S HN 0.728 nan 8.310 nan 0.000 0.482 58 K N 1.673 121.993 120.400 -0.134 0.000 2.099 58 K HA 0.005 4.326 4.320 0.000 0.000 0.203 58 K C 1.056 177.326 176.600 -0.551 0.000 1.047 58 K CA 1.881 57.975 56.287 -0.321 0.000 0.963 58 K CB -0.965 31.435 32.500 -0.167 0.000 0.759 58 K HN 0.590 nan 8.250 nan 0.000 0.451 59 D N -1.787 118.464 120.400 -0.248 0.000 2.390 59 D HA -0.105 4.536 4.640 0.000 0.000 0.235 59 D C -0.190 176.101 176.300 -0.015 0.000 1.040 59 D CA 0.502 54.447 54.000 -0.092 0.000 0.923 59 D CB -0.309 40.502 40.800 0.018 0.000 0.886 59 D HN 0.486 nan 8.370 nan 0.000 0.532 60 W N -0.381 120.848 121.300 -0.118 0.000 1.446 60 W HA -0.313 4.347 4.660 0.000 0.000 0.238 60 W C 0.345 176.636 176.519 -0.381 0.000 0.976 60 W CA 0.588 57.716 57.345 -0.362 0.000 0.404 60 W CB -2.387 26.799 29.460 -0.458 0.000 1.980 60 W HN 0.213 nan 8.180 nan 0.000 1.274 61 S N 1.554 117.256 115.700 0.002 0.000 2.498 61 S HA 0.403 4.873 4.470 0.000 0.000 0.281 61 S C 0.181 174.776 174.600 -0.008 0.000 1.265 61 S CA -0.525 57.684 58.200 0.015 0.000 1.071 61 S CB 0.156 63.450 63.200 0.155 0.000 0.894 61 S HN 0.083 nan 8.310 nan 0.000 0.491 62 F N 2.023 121.984 119.950 0.020 0.000 2.587 62 F HA 0.386 4.914 4.527 0.000 0.000 0.319 62 F C 0.548 176.512 175.800 0.274 0.000 1.253 62 F CA -0.097 57.860 58.000 -0.073 0.000 1.345 62 F CB 0.117 38.792 39.000 -0.541 0.000 1.172 62 F HN 0.791 nan 8.300 nan 0.000 0.588 63 Y N -1.080 119.542 120.300 0.536 0.000 2.424 63 Y HA 0.710 5.260 4.550 0.000 0.000 0.323 63 Y C -1.976 174.056 175.900 0.220 0.000 1.174 63 Y CA -1.785 56.501 58.100 0.309 0.000 1.060 63 Y CB 0.137 38.688 38.460 0.150 0.000 1.314 63 Y HN 0.511 nan 8.280 nan 0.000 0.439 64 L N 3.615 124.993 121.223 0.258 0.000 2.277 64 L HA 0.759 5.099 4.340 0.000 0.000 0.254 64 L C -1.674 175.313 176.870 0.196 0.000 1.044 64 L CA -1.540 53.420 54.840 0.199 0.000 0.842 64 L CB 2.572 44.739 42.059 0.180 0.000 1.422 64 L HN 0.734 nan 8.230 nan 0.000 0.422 65 L N 1.010 122.304 121.223 0.118 0.000 2.541 65 L HA 0.457 4.797 4.340 0.000 0.000 0.266 65 L C -1.740 175.130 176.870 0.000 0.000 0.966 65 L CA -0.007 54.931 54.840 0.165 0.000 0.871 65 L CB 1.263 43.420 42.059 0.164 0.000 1.232 65 L HN 0.221 nan 8.230 nan 0.000 0.408 66 Y N 5.554 125.963 120.300 0.181 0.000 2.330 66 Y HA 0.677 5.227 4.550 0.000 0.000 0.336 66 Y C -0.487 175.562 175.900 0.248 0.000 1.036 66 Y CA -0.281 57.961 58.100 0.237 0.000 1.125 66 Y CB 1.374 39.897 38.460 0.105 0.000 1.194 66 Y HN 0.539 nan 8.280 nan 0.000 0.469 67 Y N -0.442 119.880 120.300 0.037 0.000 2.544 67 Y HA 0.773 5.323 4.550 0.000 0.000 0.342 67 Y C -0.937 174.980 175.900 0.029 0.000 1.062 67 Y CA -1.937 56.152 58.100 -0.018 0.000 1.023 67 Y CB 1.447 39.900 38.460 -0.012 0.000 1.308 67 Y HN 0.535 nan 8.280 nan 0.000 0.457 68 T N 1.231 115.702 114.554 -0.137 0.000 2.883 68 T HA 0.479 4.829 4.350 0.000 0.000 0.301 68 T C -1.338 173.050 174.700 -0.520 0.000 1.158 68 T CA -0.750 61.171 62.100 -0.299 0.000 1.007 68 T CB 1.393 70.086 68.868 -0.291 0.000 1.186 68 T HN 0.882 nan 8.240 nan 0.000 0.499 69 E N 2.484 122.211 120.200 -0.789 0.000 2.349 69 E HA 0.629 4.979 4.350 0.000 0.000 0.262 69 E C -0.480 175.951 176.600 -0.282 0.000 1.088 69 E CA -0.645 55.120 56.400 -1.059 0.000 0.899 69 E CB 0.987 30.074 29.700 -1.023 0.000 1.044 69 E HN 0.551 nan 8.360 nan 0.000 0.420 70 F N -1.572 118.103 119.950 -0.459 0.000 4.174 70 F HA 0.521 5.049 4.527 0.000 0.000 0.313 70 F C -1.866 173.816 175.800 -0.197 0.000 0.911 70 F CA -1.028 56.807 58.000 -0.275 0.000 0.783 70 F CB 0.543 39.350 39.000 -0.321 0.000 1.823 70 F HN 0.424 nan 8.300 nan 0.000 0.455 71 T N 0.847 114.889 114.554 -0.853 0.000 2.982 71 T HA 0.469 4.819 4.350 0.000 0.000 0.321 71 T C -2.727 171.461 174.700 -0.854 0.000 1.229 71 T CA -0.912 60.729 62.100 -0.765 0.000 1.044 71 T CB 2.499 71.206 68.868 -0.269 0.000 1.184 71 T HN 0.402 nan 8.240 nan 0.000 0.477 72 P HA -0.021 nan 4.420 nan 0.000 0.242 72 P C 1.043 178.390 177.300 0.078 0.000 1.198 72 P CA 0.525 63.525 63.100 -0.167 0.000 0.756 72 P CB -0.631 31.098 31.700 0.049 0.000 0.911 77 E N -0.112 120.010 120.200 -0.131 0.000 2.318 77 E HA 0.501 4.851 4.350 0.000 0.000 0.265 77 E C -1.183 175.326 176.600 -0.152 0.000 1.069 77 E CA -0.501 55.876 56.400 -0.039 0.000 0.893 77 E CB 0.768 30.468 29.700 0.001 0.000 1.076 77 E HN 0.430 nan 8.360 nan 0.000 0.414 78 Y N -0.479 119.930 120.300 0.182 0.000 2.571 78 Y HA 0.641 5.191 4.550 0.000 0.000 0.341 78 Y C -0.254 175.750 175.900 0.174 0.000 1.076 78 Y CA -0.304 57.903 58.100 0.179 0.000 1.029 78 Y CB 2.292 40.911 38.460 0.266 0.000 1.308 78 Y HN 0.674 nan 8.280 nan 0.000 0.461 79 A N 0.367 123.374 122.820 0.312 0.000 2.515 79 A HA 0.634 4.955 4.320 0.000 0.000 0.292 79 A C -2.031 175.619 177.584 0.110 0.000 1.065 79 A CA -0.684 51.471 52.037 0.198 0.000 0.641 79 A CB 0.841 19.926 19.000 0.142 0.000 1.306 79 A HN 0.875 nan 8.150 nan 0.000 0.441 80 c N 0.540 119.184 118.600 0.073 0.000 2.396 80 c HA 0.840 5.410 4.570 0.000 0.000 0.321 80 c C 0.091 174.178 174.090 -0.005 0.000 1.233 80 c CA -0.459 55.879 56.329 0.014 0.000 1.440 80 c CB 0.485 42.996 42.510 0.003 0.000 2.110 80 c HN 1.071 nan 8.230 nan 0.000 0.473 81 R N 4.062 124.540 120.500 -0.035 0.000 2.368 81 R HA 0.832 5.172 4.340 0.000 0.000 0.302 81 R C -1.653 174.599 176.300 -0.081 0.000 1.002 81 R CA -0.175 55.901 56.100 -0.041 0.000 0.929 81 R CB 1.099 31.377 30.300 -0.037 0.000 1.073 81 R HN 0.591 nan 8.270 nan 0.000 0.464 82 V N 4.611 124.487 119.914 -0.063 0.000 2.752 82 V HA 0.334 4.454 4.120 0.000 0.000 0.302 82 V C -1.272 174.803 176.094 -0.032 0.000 1.133 82 V CA -0.852 61.397 62.300 -0.084 0.000 0.919 82 V CB 2.051 33.808 31.823 -0.110 0.000 1.026 82 V HN 0.973 nan 8.190 nan 0.000 0.429 83 N N 3.080 121.771 118.700 -0.015 0.000 2.504 83 N HA 0.420 5.160 4.740 0.000 0.000 0.280 83 N C -0.796 174.777 175.510 0.106 0.000 1.052 83 N CA -0.480 52.593 53.050 0.038 0.000 0.887 83 N CB 1.406 39.906 38.487 0.022 0.000 1.323 83 N HN 0.967 nan 8.380 nan 0.000 0.509 84 H N 1.623 120.704 119.070 0.019 0.000 2.885 84 H HA 0.285 4.841 4.556 0.000 0.000 0.263 84 H C 0.933 176.296 175.328 0.059 0.000 1.564 84 H CA -0.546 55.544 56.048 0.069 0.000 1.632 84 H CB 1.418 31.248 29.762 0.113 0.000 1.650 84 H HN 0.301 nan 8.280 nan 0.000 0.928 85 V N -0.876 118.802 119.914 -0.393 0.000 3.342 85 V HA 0.229 4.349 4.120 0.000 0.000 0.322 85 V C 0.442 176.374 176.094 -0.270 0.000 1.370 85 V CA 0.494 62.623 62.300 -0.286 0.000 1.170 85 V CB 0.112 31.766 31.823 -0.283 0.000 1.101 85 V HN 0.627 nan 8.190 nan 0.000 0.442 86 T N 0.618 115.050 114.554 -0.203 0.000 2.969 86 T HA 0.454 4.804 4.350 0.000 0.000 0.250 86 T C 0.430 175.160 174.700 0.049 0.000 1.021 86 T CA 0.152 62.242 62.100 -0.017 0.000 1.003 86 T CB 0.172 69.142 68.868 0.171 0.000 1.040 86 T HN 0.330 nan 8.240 nan 0.000 0.492 87 L N 2.565 123.826 121.223 0.064 0.000 2.272 87 L HA 0.342 4.682 4.340 0.000 0.000 0.289 87 L C 1.638 178.526 176.870 0.030 0.000 1.032 87 L CA -0.493 54.381 54.840 0.056 0.000 0.810 87 L CB 1.569 43.670 42.059 0.070 0.000 1.205 87 L HN 0.168 nan 8.230 nan 0.000 0.422 88 S N 2.608 118.321 115.700 0.022 0.000 2.359 88 S HA -0.213 4.257 4.470 0.000 0.000 0.222 88 S C 0.550 175.159 174.600 0.014 0.000 1.038 88 S CA 0.955 59.163 58.200 0.013 0.000 1.051 88 S CB -0.397 62.811 63.200 0.013 0.000 0.944 88 S HN 0.719 nan 8.310 nan 0.000 0.433 89 Q N 0.915 120.726 119.800 0.017 0.000 2.365 89 Q HA 0.656 4.997 4.340 0.000 0.000 0.269 89 Q C -3.326 172.685 176.000 0.018 0.000 1.061 89 Q CA -2.892 52.920 55.803 0.015 0.000 0.816 89 Q CB 0.977 29.723 28.738 0.012 0.000 1.325 89 Q HN -0.028 nan 8.270 nan 0.000 0.446 90 P HA -0.172 nan 4.420 nan 0.000 0.257 90 P C -1.106 176.200 177.300 0.011 0.000 1.153 90 P CA 0.603 63.709 63.100 0.009 0.000 0.762 90 P CB 0.289 31.989 31.700 0.001 0.000 0.743 91 K N 4.576 124.983 120.400 0.012 0.000 2.258 91 K HA 0.339 4.659 4.320 0.000 0.000 0.284 91 K C -0.282 176.324 176.600 0.009 0.000 1.051 91 K CA -0.410 55.886 56.287 0.015 0.000 0.923 91 K CB 0.229 32.740 32.500 0.019 0.000 1.046 91 K HN 0.358 nan 8.250 nan 0.000 0.474 92 I N 3.452 124.032 120.570 0.018 0.000 2.676 92 I HA 0.358 4.528 4.170 0.000 0.000 0.309 92 I C -0.694 175.447 176.117 0.039 0.000 0.990 92 I CA -1.269 60.045 61.300 0.023 0.000 1.168 92 I CB 2.068 40.084 38.000 0.028 0.000 1.343 92 I HN 0.263 nan 8.210 nan 0.000 0.482 93 V N 3.517 123.465 119.914 0.056 0.000 2.577 93 V HA 0.343 4.463 4.120 0.000 0.000 0.294 93 V C 0.155 176.322 176.094 0.122 0.000 1.052 93 V CA -0.874 61.474 62.300 0.080 0.000 0.891 93 V CB 1.468 33.339 31.823 0.081 0.000 1.017 93 V HN 0.824 nan 8.190 nan 0.000 0.436 94 K N 3.370 123.846 120.400 0.127 0.000 2.298 94 K HA 0.308 4.628 4.320 0.000 0.000 0.280 94 K C -0.551 176.193 176.600 0.240 0.000 1.032 94 K CA -0.439 55.956 56.287 0.180 0.000 0.958 94 K CB 0.454 33.034 32.500 0.134 0.000 0.978 94 K HN 0.847 nan 8.250 nan 0.000 0.472 95 W N 3.862 125.236 121.300 0.124 0.000 2.565 95 W HA 0.196 4.856 4.660 0.000 0.000 0.325 95 W C -0.440 176.154 176.519 0.125 0.000 1.408 95 W CA -0.291 57.130 57.345 0.126 0.000 1.350 95 W CB 0.485 30.029 29.460 0.141 0.000 1.426 95 W HN 0.693 nan 8.180 nan 0.000 0.538 96 D N 5.009 125.244 120.400 -0.276 0.000 2.316 96 D HA 0.043 4.683 4.640 0.000 0.000 0.245 96 D C 1.333 177.092 176.300 -0.903 0.000 1.171 96 D CA -0.089 53.669 54.000 -0.402 0.000 0.856 96 D CB 0.973 41.668 40.800 -0.175 0.000 1.090 96 D HN 0.448 nan 8.370 nan 0.000 0.476 97 R N 1.911 121.768 120.500 -1.073 0.000 2.174 97 R HA -0.216 4.124 4.340 0.000 0.000 0.253 97 R C 0.793 176.787 176.300 -0.511 0.000 1.165 97 R CA 2.113 57.510 56.100 -1.171 0.000 0.984 97 R CB 0.054 30.000 30.300 -0.590 0.000 0.873 97 R HN 0.534 nan 8.270 nan 0.000 0.456 98 D N -2.469 117.735 120.400 -0.325 0.000 2.503 98 D HA 0.154 4.795 4.640 0.000 0.000 0.218 98 D C -0.302 175.947 176.300 -0.086 0.000 1.183 98 D CA -0.330 53.587 54.000 -0.138 0.000 0.827 98 D CB 0.375 41.117 40.800 -0.096 0.000 1.034 98 D HN -0.178 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.535 119.600 -0.109 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411