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 1o7k_1_B DATA FIRST_RESID 4 DATA SEQUENCE TFIRHIALLG FEKRFVPSQH YVYXFLVKWQ DLSEKVVYRR FTEIYEFHKT DATA SEQUENCE LKEXFPIEAG AINPENRIIP HLPAPKWFDG QRAAENRQGT LTEYCSTLXS DATA SEQUENCE LPTKISRCPH LLDFFKVRPD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.945 174.700 0.408 0.000 1.109 4 T CA 0.000 62.214 62.100 0.191 0.000 1.349 4 T CB 0.000 68.929 68.868 0.102 0.000 0.612 5 F N 0.726 120.872 119.950 0.327 0.000 2.715 5 F HA 0.882 5.408 4.527 -0.001 0.000 0.318 5 F C -1.412 174.413 175.800 0.042 0.000 1.141 5 F CA -1.942 56.188 58.000 0.217 0.000 0.950 5 F CB 0.960 40.014 39.000 0.090 0.000 1.374 5 F HN 0.600 nan 8.300 nan 0.000 0.477 6 I N 2.448 122.990 120.570 -0.047 0.000 2.342 6 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 6 I C 1.062 177.159 176.117 -0.034 0.000 1.010 6 I CA -0.432 60.614 61.300 -0.423 0.000 1.308 6 I CB 1.523 39.113 38.000 -0.683 0.000 1.400 6 I HN 0.677 nan 8.210 nan 0.000 0.488 7 R N 3.276 123.727 120.500 -0.082 0.000 2.100 7 R HA 0.133 4.473 4.340 -0.001 0.000 0.220 7 R C 0.475 176.813 176.300 0.063 0.000 1.091 7 R CA 0.736 56.869 56.100 0.056 0.000 0.986 7 R CB 0.224 30.546 30.300 0.037 0.000 0.888 7 R HN 0.614 nan 8.270 nan 0.000 0.444 8 H N -1.117 117.848 119.070 -0.174 0.000 3.094 8 H HA 0.339 4.894 4.556 -0.001 0.000 0.346 8 H C -1.552 173.635 175.328 -0.234 0.000 1.238 8 H CA -0.626 55.322 56.048 -0.167 0.000 1.209 8 H CB 1.758 31.460 29.762 -0.100 0.000 1.911 8 H HN -0.106 nan 8.280 nan 0.000 0.540 9 I N 2.921 123.029 120.570 -0.770 0.000 2.447 9 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 9 I C -0.384 175.334 176.117 -0.665 0.000 1.023 9 I CA -0.600 60.325 61.300 -0.624 0.000 1.083 9 I CB 1.654 39.269 38.000 -0.641 0.000 1.245 9 I HN 0.499 nan 8.210 nan 0.000 0.434 10 A N 6.365 128.980 122.820 -0.342 0.000 2.330 10 A HA 0.724 5.043 4.320 -0.001 0.000 0.327 10 A C -1.011 176.544 177.584 -0.048 0.000 1.155 10 A CA -0.549 51.393 52.037 -0.159 0.000 0.803 10 A CB 1.449 20.426 19.000 -0.039 0.000 1.208 10 A HN 0.631 nan 8.150 nan 0.000 0.477 11 L N 3.296 124.496 121.223 -0.040 0.000 2.278 11 L HA 0.374 4.714 4.340 -0.001 0.000 0.287 11 L C 0.098 176.901 176.870 -0.112 0.000 1.072 11 L CA -0.158 54.600 54.840 -0.136 0.000 0.819 11 L CB 0.625 42.617 42.059 -0.111 0.000 1.176 11 L HN 0.625 nan 8.230 nan 0.000 0.435 12 L N 4.784 125.917 121.223 -0.150 0.000 2.341 12 L HA 0.516 4.855 4.340 -0.001 0.000 0.214 12 L C 1.123 177.927 176.870 -0.111 0.000 1.115 12 L CA 0.911 55.686 54.840 -0.108 0.000 0.820 12 L CB -0.989 41.003 42.059 -0.112 0.000 0.944 12 L HN 0.929 nan 8.230 nan 0.000 0.452 13 G N -1.598 107.132 108.800 -0.116 0.000 2.340 13 G HA2 0.180 4.139 3.960 -0.001 0.000 0.282 13 G HA3 0.180 4.139 3.960 -0.001 0.000 0.282 13 G C -1.401 173.465 174.900 -0.057 0.000 1.312 13 G CA -0.333 44.692 45.100 -0.126 0.000 0.942 13 G HN 0.033 nan 8.290 nan 0.000 0.495 14 F N -0.984 118.901 119.950 -0.107 0.000 2.620 14 F HA 0.956 5.482 4.527 -0.002 0.000 0.320 14 F C -0.478 175.264 175.800 -0.096 0.000 1.069 14 F CA -1.271 56.596 58.000 -0.221 0.000 0.953 14 F CB 1.781 40.498 39.000 -0.472 0.000 1.322 14 F HN 0.638 nan 8.300 nan 0.000 0.479 15 E N 0.628 120.952 120.200 0.206 0.000 2.340 15 E HA 0.313 4.662 4.350 -0.001 0.000 0.273 15 E C -1.573 175.095 176.600 0.112 0.000 0.891 15 E CA -1.278 55.215 56.400 0.156 0.000 0.757 15 E CB 2.886 32.625 29.700 0.066 0.000 1.231 15 E HN 0.521 nan 8.360 nan 0.000 0.439 16 K N 2.002 122.387 120.400 -0.026 0.000 2.298 16 K HA 0.293 4.612 4.320 -0.001 0.000 0.280 16 K C -0.243 175.875 176.600 -0.803 0.000 1.032 16 K CA -0.280 55.694 56.287 -0.522 0.000 0.958 16 K CB 0.655 32.853 32.500 -0.503 0.000 0.978 16 K HN 0.213 nan 8.250 nan 0.000 0.472 17 R N 2.016 121.822 120.500 -1.158 0.000 2.888 17 R HA 0.366 4.705 4.340 -0.001 0.000 0.266 17 R C 0.004 175.462 176.300 -1.404 0.000 1.020 17 R CA -0.534 54.882 56.100 -1.141 0.000 0.963 17 R CB 0.745 30.540 30.300 -0.841 0.000 1.197 17 R HN 0.614 nan 8.270 nan 0.000 0.481 18 F N -0.986 118.801 119.950 -0.272 0.000 2.798 18 F HA 0.261 4.787 4.527 -0.001 0.000 0.328 18 F C 0.308 176.077 175.800 -0.052 0.000 1.098 18 F CA -0.174 57.734 58.000 -0.152 0.000 1.172 18 F CB 1.075 40.008 39.000 -0.112 0.000 1.072 18 F HN -0.048 nan 8.300 nan 0.000 0.555 19 V N 2.685 122.661 119.914 0.104 0.000 2.487 19 V HA 0.270 4.389 4.120 -0.001 0.000 0.298 19 V C -1.316 174.883 176.094 0.175 0.000 1.028 19 V CA -1.132 61.240 62.300 0.120 0.000 0.860 19 V CB 1.760 33.636 31.823 0.088 0.000 0.991 19 V HN -0.088 nan 8.190 nan 0.000 0.427 20 P HA 0.023 nan 4.420 nan 0.000 0.222 20 P C 0.437 177.796 177.300 0.099 0.000 1.153 20 P CA 0.788 63.943 63.100 0.091 0.000 0.798 20 P CB 0.469 32.202 31.700 0.055 0.000 0.796 21 S N -2.187 113.594 115.700 0.134 0.000 2.776 21 S HA 0.291 4.760 4.470 -0.001 0.000 0.292 21 S C -0.626 174.042 174.600 0.112 0.000 1.187 21 S CA -0.946 57.325 58.200 0.118 0.000 0.834 21 S CB 1.185 64.436 63.200 0.084 0.000 1.199 21 S HN -0.016 nan 8.310 nan 0.000 0.514 22 Q N 1.590 121.419 119.800 0.048 0.000 2.274 22 Q HA 0.245 4.584 4.340 -0.001 0.000 0.280 22 Q C -0.241 175.650 176.000 -0.180 0.000 1.047 22 Q CA 0.354 56.071 55.803 -0.143 0.000 0.907 22 Q CB -0.015 28.676 28.738 -0.079 0.000 1.171 22 Q HN 0.865 nan 8.270 nan 0.000 0.381 23 H N 1.689 120.491 119.070 -0.447 0.000 2.933 23 H HA 0.320 4.875 4.556 -0.001 0.000 0.310 23 H C -1.611 173.344 175.328 -0.621 0.000 1.351 23 H CA -0.876 54.936 56.048 -0.393 0.000 1.137 23 H CB 0.583 30.265 29.762 -0.133 0.000 1.853 23 H HN 0.533 nan 8.280 nan 0.000 0.539 24 Y N -0.291 119.994 120.300 -0.025 0.000 2.468 24 Y HA 0.533 5.083 4.550 -0.001 0.000 0.342 24 Y C -0.160 175.700 175.900 -0.066 0.000 1.021 24 Y CA -0.967 57.017 58.100 -0.193 0.000 1.079 24 Y CB 2.569 40.797 38.460 -0.387 0.000 1.226 24 Y HN 0.346 nan 8.280 nan 0.000 0.460 25 V N 3.117 123.025 119.914 -0.009 0.000 2.588 25 V HA 0.384 4.503 4.120 -0.001 0.000 0.304 25 V C -0.939 175.070 176.094 -0.143 0.000 1.042 25 V CA -1.231 61.118 62.300 0.081 0.000 0.877 25 V CB 1.264 33.215 31.823 0.213 0.000 0.996 25 V HN 0.640 nan 8.190 nan 0.000 0.425 29 L N 4.880 126.134 121.223 0.051 0.000 2.295 29 L HA 0.656 4.995 4.340 -0.001 0.000 0.288 29 L C -0.834 176.017 176.870 -0.032 0.000 1.079 29 L CA -0.231 54.617 54.840 0.013 0.000 0.830 29 L CB 0.533 42.590 42.059 -0.003 0.000 1.200 29 L HN 0.373 nan 8.230 nan 0.000 0.438 30 V N 5.707 125.612 119.914 -0.015 0.000 2.364 30 V HA 0.355 4.474 4.120 -0.001 0.000 0.272 30 V C 0.226 176.257 176.094 -0.105 0.000 1.036 30 V CA -0.740 61.471 62.300 -0.149 0.000 0.880 30 V CB 1.026 32.789 31.823 -0.100 0.000 0.991 30 V HN 0.660 nan 8.190 nan 0.000 0.460 31 K N 4.472 124.759 120.400 -0.189 0.000 2.240 31 K HA 0.364 4.683 4.320 -0.001 0.000 0.271 31 K C -1.209 175.247 176.600 -0.240 0.000 1.018 31 K CA -0.510 55.732 56.287 -0.075 0.000 0.874 31 K CB 0.935 33.436 32.500 0.003 0.000 1.098 31 K HN 0.612 nan 8.250 nan 0.000 0.458 32 W N 2.437 123.703 121.300 -0.056 0.000 2.260 32 W HA 0.095 4.755 4.660 -0.001 0.000 0.366 32 W C 1.742 178.142 176.519 -0.200 0.000 1.315 32 W CA -0.312 56.962 57.345 -0.119 0.000 1.458 32 W CB 0.561 29.961 29.460 -0.101 0.000 1.255 32 W HN 0.575 nan 8.180 nan 0.000 0.671 33 Q N 0.838 120.558 119.800 -0.133 0.000 2.197 33 Q HA -0.259 4.080 4.340 -0.001 0.000 0.207 33 Q C 0.758 176.666 176.000 -0.153 0.000 0.984 33 Q CA 2.361 57.914 55.803 -0.417 0.000 0.869 33 Q CB -1.361 26.862 28.738 -0.859 0.000 0.906 33 Q HN 0.789 nan 8.270 nan 0.000 0.426 34 D N -0.204 120.166 120.400 -0.050 0.000 2.336 34 D HA 0.172 4.811 4.640 -0.001 0.000 0.228 34 D C 0.765 177.073 176.300 0.012 0.000 1.120 34 D CA 0.197 54.185 54.000 -0.019 0.000 0.839 34 D CB -0.003 40.784 40.800 -0.021 0.000 0.932 34 D HN 0.334 nan 8.370 nan 0.000 0.509 35 L N -1.699 119.540 121.223 0.027 0.000 5.134 35 L HA -0.312 4.027 4.340 -0.001 0.000 0.407 35 L C 0.952 177.861 176.870 0.065 0.000 0.869 35 L CA 0.584 55.446 54.840 0.038 0.000 1.827 35 L CB -2.423 39.648 42.059 0.020 0.000 1.501 35 L HN 0.259 nan 8.230 nan 0.000 0.610 36 S N 0.708 116.453 115.700 0.076 0.000 2.593 36 S HA 0.021 4.490 4.470 -0.001 0.000 0.303 36 S C 0.213 174.920 174.600 0.178 0.000 1.267 36 S CA 0.834 59.092 58.200 0.098 0.000 1.047 36 S CB 0.483 63.721 63.200 0.063 0.000 0.777 36 S HN 0.300 nan 8.310 nan 0.000 0.498 37 E N 2.411 122.699 120.200 0.147 0.000 2.260 37 E HA 0.442 4.792 4.350 -0.001 0.000 0.266 37 E C -1.389 175.298 176.600 0.146 0.000 0.887 37 E CA -0.645 55.844 56.400 0.149 0.000 0.777 37 E CB 1.380 31.132 29.700 0.087 0.000 1.205 37 E HN 0.568 nan 8.360 nan 0.000 0.414 38 K N 1.329 121.842 120.400 0.188 0.000 2.422 38 K HA 0.494 4.813 4.320 -0.001 0.000 0.251 38 K C -1.297 175.380 176.600 0.129 0.000 0.933 38 K CA -0.729 55.655 56.287 0.162 0.000 0.798 38 K CB 2.509 35.133 32.500 0.208 0.000 1.238 38 K HN 0.127 nan 8.250 nan 0.000 0.428 39 V N 3.331 123.299 119.914 0.090 0.000 2.407 39 V HA 0.395 4.515 4.120 -0.001 0.000 0.278 39 V C -0.277 175.829 176.094 0.019 0.000 1.037 39 V CA -0.701 61.606 62.300 0.011 0.000 0.900 39 V CB 1.160 32.948 31.823 -0.058 0.000 0.983 39 V HN 0.590 nan 8.190 nan 0.000 0.459 40 V N 3.058 122.978 119.914 0.011 0.000 2.919 40 V HA 0.723 4.843 4.120 -0.001 0.000 0.316 40 V C -1.479 174.615 176.094 0.001 0.000 1.077 40 V CA -0.866 61.489 62.300 0.090 0.000 0.977 40 V CB 2.071 33.983 31.823 0.149 0.000 1.039 40 V HN 0.635 nan 8.190 nan 0.000 0.441 41 Y N 2.479 122.897 120.300 0.195 0.000 2.326 41 Y HA 0.837 5.387 4.550 -0.001 0.000 0.329 41 Y C 0.263 176.284 175.900 0.202 0.000 0.973 41 Y CA -0.703 57.522 58.100 0.209 0.000 1.162 41 Y CB 1.865 40.395 38.460 0.117 0.000 1.147 41 Y HN 0.554 nan 8.280 nan 0.000 0.456 42 R N 2.367 123.143 120.500 0.459 0.000 2.673 42 R HA 0.523 4.862 4.340 -0.001 0.000 0.281 42 R C -0.644 175.947 176.300 0.485 0.000 0.991 42 R CA -1.214 55.109 56.100 0.371 0.000 0.896 42 R CB 2.381 32.863 30.300 0.303 0.000 1.201 42 R HN 0.736 nan 8.270 nan 0.000 0.457 43 R N 0.651 121.375 120.500 0.374 0.000 2.531 43 R HA 0.166 4.506 4.340 -0.001 0.000 0.273 43 R C 1.116 177.675 176.300 0.431 0.000 1.070 43 R CA -0.285 56.060 56.100 0.410 0.000 1.112 43 R CB 0.398 30.840 30.300 0.235 0.000 1.049 43 R HN 0.483 nan 8.270 nan 0.000 0.508 44 F N 1.432 121.582 119.950 0.334 0.000 2.126 44 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 44 F C 2.021 177.921 175.800 0.166 0.000 1.096 44 F CA 1.955 60.052 58.000 0.162 0.000 1.255 44 F CB -0.099 38.922 39.000 0.035 0.000 0.997 44 F HN 0.506 nan 8.300 nan 0.000 0.479 45 T N 0.028 114.727 114.554 0.241 0.000 2.759 45 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 45 T C 1.732 176.505 174.700 0.122 0.000 1.042 45 T CA 1.849 64.049 62.100 0.167 0.000 1.140 45 T CB -0.295 68.676 68.868 0.173 0.000 0.864 45 T HN 0.405 nan 8.240 nan 0.000 0.455 46 E N 0.379 120.668 120.200 0.149 0.000 2.077 46 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 46 E C 2.125 178.801 176.600 0.127 0.000 0.989 46 E CA 0.908 57.429 56.400 0.202 0.000 0.800 46 E CB -0.240 29.631 29.700 0.285 0.000 0.746 46 E HN 0.484 nan 8.360 nan 0.000 0.452 47 I N 0.179 120.765 120.570 0.027 0.000 2.315 47 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 47 I C 2.300 178.281 176.117 -0.226 0.000 1.117 47 I CA 0.975 62.145 61.300 -0.216 0.000 1.404 47 I CB -0.184 37.677 38.000 -0.232 0.000 1.071 47 I HN 0.115 nan 8.210 nan 0.000 0.419 48 Y N 1.740 121.796 120.300 -0.406 0.000 2.242 48 Y HA -0.211 4.338 4.550 -0.002 0.000 0.291 48 Y C 2.486 178.348 175.900 -0.065 0.000 1.137 48 Y CA 1.473 59.399 58.100 -0.290 0.000 1.181 48 Y CB -0.025 38.260 38.460 -0.291 0.000 0.989 48 Y HN 0.103 nan 8.280 nan 0.000 0.527 49 E N -0.432 119.746 120.200 -0.037 0.000 2.106 49 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 49 E C 2.102 178.648 176.600 -0.090 0.000 0.984 49 E CA 1.120 57.486 56.400 -0.056 0.000 0.806 49 E CB -0.891 28.838 29.700 0.049 0.000 0.750 49 E HN 0.581 nan 8.360 nan 0.000 0.458 50 F N 1.411 121.207 119.950 -0.256 0.000 2.095 50 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 50 F C 2.493 178.239 175.800 -0.090 0.000 1.104 50 F CA 2.218 60.035 58.000 -0.307 0.000 1.232 50 F CB -0.493 37.841 39.000 -1.110 0.000 0.987 50 F HN 0.127 nan 8.300 nan 0.000 0.475 51 H N 0.414 119.228 119.070 -0.427 0.000 2.321 51 H HA -0.103 4.452 4.556 -0.002 0.000 0.300 51 H C 2.183 177.275 175.328 -0.393 0.000 1.087 51 H CA 2.328 58.148 56.048 -0.381 0.000 1.319 51 H CB -0.245 29.365 29.762 -0.253 0.000 1.379 51 H HN 0.257 nan 8.280 nan 0.000 0.501 52 K N -0.812 119.307 120.400 -0.469 0.000 2.103 52 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 52 K C 2.146 178.525 176.600 -0.370 0.000 1.048 52 K CA 1.766 57.790 56.287 -0.438 0.000 0.930 52 K CB -0.096 32.184 32.500 -0.367 0.000 0.716 52 K HN 0.338 nan 8.250 nan 0.000 0.444 53 T N 1.813 116.149 114.554 -0.363 0.000 2.812 53 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 53 T C 1.738 176.174 174.700 -0.441 0.000 1.042 53 T CA 0.638 62.495 62.100 -0.405 0.000 1.140 53 T CB -0.147 68.428 68.868 -0.487 0.000 0.870 53 T HN 0.064 nan 8.240 nan 0.000 0.445 54 L N 1.422 122.391 121.223 -0.424 0.000 2.042 54 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 54 L C 2.198 178.970 176.870 -0.162 0.000 1.076 54 L CA 1.848 56.545 54.840 -0.239 0.000 0.749 54 L CB -0.432 41.399 42.059 -0.379 0.000 0.893 54 L HN 0.101 nan 8.230 nan 0.000 0.432 55 K N -0.477 119.739 120.400 -0.307 0.000 2.057 55 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 55 K C 0.869 177.362 176.600 -0.179 0.000 1.049 55 K CA 1.000 57.147 56.287 -0.234 0.000 0.931 55 K CB -0.198 32.112 32.500 -0.315 0.000 0.714 55 K HN 0.501 nan 8.250 nan 0.000 0.440 59 P HA -0.108 nan 4.420 nan 0.000 0.216 59 P C 1.800 179.106 177.300 0.010 0.000 1.150 59 P CA 1.528 64.620 63.100 -0.013 0.000 0.837 59 P CB 0.504 32.182 31.700 -0.036 0.000 0.786 60 I N -0.486 120.103 120.570 0.031 0.000 2.179 60 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 60 I C 2.040 178.167 176.117 0.017 0.000 1.088 60 I CA 1.660 62.974 61.300 0.024 0.000 1.357 60 I CB -0.674 37.344 38.000 0.029 0.000 1.051 60 I HN -0.099 nan 8.210 nan 0.000 0.409 61 E N 0.796 121.016 120.200 0.034 0.000 2.285 61 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 61 E C 2.110 178.694 176.600 -0.026 0.000 0.997 61 E CA 0.915 57.310 56.400 -0.009 0.000 0.845 61 E CB -0.169 29.503 29.700 -0.047 0.000 0.782 61 E HN 0.453 nan 8.360 nan 0.000 0.491 62 A N 0.005 122.818 122.820 -0.013 0.000 2.119 62 A HA 0.200 4.519 4.320 -0.001 0.000 0.217 62 A C 1.893 179.451 177.584 -0.043 0.000 1.153 62 A CA 1.067 53.073 52.037 -0.051 0.000 0.692 62 A CB -0.538 18.428 19.000 -0.057 0.000 0.799 62 A HN 0.325 nan 8.150 nan 0.000 0.458 63 G N -2.358 106.431 108.800 -0.018 0.000 2.141 63 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.242 63 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.242 63 G C 1.013 175.915 174.900 0.003 0.000 0.982 63 G CA 0.837 45.937 45.100 -0.001 0.000 0.662 63 G HN 1.408 nan 8.290 nan 0.000 0.527 64 A N -0.548 122.268 122.820 -0.007 0.000 2.119 64 A HA 0.411 4.730 4.320 -0.001 0.000 0.217 64 A C 2.141 179.723 177.584 -0.003 0.000 1.153 64 A CA 1.830 53.862 52.037 -0.007 0.000 0.692 64 A CB -0.176 18.811 19.000 -0.021 0.000 0.799 64 A HN 0.521 nan 8.150 nan 0.000 0.458 65 I N -1.117 119.452 120.570 -0.001 0.000 3.700 65 I HA 0.094 4.263 4.170 -0.001 0.000 0.232 65 I C 0.521 176.641 176.117 0.004 0.000 1.033 65 I CA 0.252 61.552 61.300 -0.000 0.000 1.525 65 I CB -1.632 36.367 38.000 -0.001 0.000 1.411 65 I HN 0.216 nan 8.210 nan 0.000 0.458 66 N N 3.028 121.731 118.700 0.006 0.000 2.426 66 N HA 0.201 4.940 4.740 -0.001 0.000 0.257 66 N C -2.070 173.448 175.510 0.013 0.000 1.002 66 N CA -1.992 51.063 53.050 0.009 0.000 0.942 66 N CB 1.994 40.485 38.487 0.007 0.000 1.112 66 N HN -0.097 nan 8.380 nan 0.000 0.499 67 P HA -0.089 nan 4.420 nan 0.000 0.221 67 P C 0.509 177.830 177.300 0.034 0.000 1.145 67 P CA 1.069 64.188 63.100 0.031 0.000 0.795 67 P CB 0.481 32.204 31.700 0.039 0.000 0.775 68 E N -0.763 119.452 120.200 0.024 0.000 2.347 68 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 68 E C 0.871 177.481 176.600 0.018 0.000 1.008 68 E CA 0.607 57.021 56.400 0.022 0.000 0.852 68 E CB -0.737 28.973 29.700 0.015 0.000 0.783 68 E HN 0.330 nan 8.360 nan 0.000 0.505 69 N N 0.981 119.689 118.700 0.012 0.000 2.314 69 N HA -0.009 4.730 4.740 -0.001 0.000 0.200 69 N C 0.289 175.800 175.510 0.000 0.000 1.135 69 N CA 0.017 53.070 53.050 0.005 0.000 0.835 69 N CB 0.114 38.602 38.487 0.002 0.000 0.989 69 N HN 0.080 nan 8.380 nan 0.000 0.478 70 R N 1.443 121.947 120.500 0.008 0.000 2.442 70 R HA 0.117 4.456 4.340 -0.001 0.000 0.291 70 R C 1.125 177.418 176.300 -0.013 0.000 1.069 70 R CA 0.180 56.275 56.100 -0.007 0.000 1.022 70 R CB 0.319 30.620 30.300 0.002 0.000 0.976 70 R HN 0.209 nan 8.270 nan 0.000 0.443 71 I N 1.611 122.157 120.570 -0.040 0.000 4.624 71 I HA 0.243 4.412 4.170 -0.001 0.000 0.327 71 I C 0.105 176.180 176.117 -0.069 0.000 1.295 71 I CA -0.482 60.791 61.300 -0.045 0.000 1.267 71 I CB 0.378 38.344 38.000 -0.056 0.000 1.249 71 I HN 0.378 nan 8.210 nan 0.000 0.440 72 I N 5.651 126.167 120.570 -0.090 0.000 2.683 72 I HA 0.114 4.283 4.170 -0.001 0.000 0.286 72 I C -1.778 174.292 176.117 -0.078 0.000 1.175 72 I CA -1.305 59.939 61.300 -0.093 0.000 1.429 72 I CB 0.164 38.109 38.000 -0.092 0.000 1.371 72 I HN 0.014 nan 8.210 nan 0.000 0.569 73 P HA -0.009 nan 4.420 nan 0.000 0.269 73 P C -0.697 176.716 177.300 0.187 0.000 1.215 73 P CA 0.191 63.325 63.100 0.057 0.000 0.780 73 P CB 0.372 32.047 31.700 -0.041 0.000 0.898 74 H N 1.096 120.316 119.070 0.250 0.000 2.582 74 H HA 0.330 4.885 4.556 -0.001 0.000 0.345 74 H C -0.245 175.221 175.328 0.230 0.000 1.104 74 H CA -0.211 55.987 56.048 0.250 0.000 1.390 74 H CB 1.141 30.995 29.762 0.152 0.000 1.461 74 H HN 0.260 nan 8.280 nan 0.000 0.551 75 L N 5.556 126.894 121.223 0.191 0.000 2.404 75 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 75 L C -2.529 174.498 176.870 0.261 0.000 0.980 75 L CA -1.744 53.117 54.840 0.035 0.000 0.836 75 L CB 1.621 43.300 42.059 -0.633 0.000 1.238 75 L HN 0.389 nan 8.230 nan 0.000 0.408 76 P HA 0.288 nan 4.420 nan 0.000 0.268 76 P C -0.679 176.850 177.300 0.383 0.000 1.205 76 P CA -0.179 63.096 63.100 0.291 0.000 0.771 76 P CB 0.667 32.419 31.700 0.086 0.000 0.858 77 A N 5.848 128.855 122.820 0.312 0.000 2.466 77 A HA 0.173 4.492 4.320 -0.001 0.000 0.238 77 A C -1.138 176.451 177.584 0.008 0.000 1.074 77 A CA -0.649 51.274 52.037 -0.191 0.000 0.774 77 A CB -0.946 18.015 19.000 -0.065 0.000 1.015 77 A HN 0.437 nan 8.150 nan 0.000 0.498 78 P HA -0.249 nan 4.420 nan 0.000 0.217 78 P C 1.219 178.525 177.300 0.009 0.000 1.151 78 P CA 2.217 65.405 63.100 0.147 0.000 0.849 78 P CB -0.044 31.718 31.700 0.103 0.000 0.787 79 K N -1.330 118.944 120.400 -0.209 0.000 2.218 79 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 79 K C 1.620 177.989 176.600 -0.385 0.000 1.046 79 K CA 1.549 57.627 56.287 -0.347 0.000 0.933 79 K CB -1.325 30.843 32.500 -0.553 0.000 0.728 79 K HN 0.233 nan 8.250 nan 0.000 0.454 80 W N 0.429 121.587 121.300 -0.236 0.000 2.937 80 W HA 0.184 4.844 4.660 0.000 0.000 0.245 80 W C -0.198 175.984 176.519 -0.562 0.000 1.306 80 W CA -0.665 56.434 57.345 -0.409 0.000 1.470 80 W CB 0.052 29.179 29.460 -0.554 0.000 1.132 80 W HN -0.130 nan 8.180 nan 0.000 0.675 81 F N 2.019 121.972 119.950 0.005 0.000 2.329 81 F HA 0.136 4.662 4.527 -0.002 0.000 0.362 81 F C 0.893 176.649 175.800 -0.074 0.000 1.113 81 F CA -1.044 56.906 58.000 -0.083 0.000 1.212 81 F CB 0.035 38.895 39.000 -0.233 0.000 1.509 81 F HN -0.146 nan 8.300 nan 0.000 0.546 82 D N 0.852 121.293 120.400 0.068 0.000 2.128 82 D HA 0.062 4.702 4.640 -0.001 0.000 0.213 82 D C 1.709 178.029 176.300 0.033 0.000 0.983 82 D CA 0.934 54.949 54.000 0.024 0.000 0.889 82 D CB -0.676 40.131 40.800 0.011 0.000 1.018 82 D HN 0.445 nan 8.370 nan 0.000 0.448 83 G N -0.629 108.192 108.800 0.034 0.000 2.887 83 G HA2 0.124 4.083 3.960 -0.001 0.000 0.210 83 G HA3 0.124 4.083 3.960 -0.001 0.000 0.210 83 G C -0.049 174.867 174.900 0.027 0.000 1.964 83 G CA -0.329 44.789 45.100 0.030 0.000 0.738 83 G HN 0.139 nan 8.290 nan 0.000 0.790 84 Q N 0.115 119.929 119.800 0.024 0.000 2.395 84 Q HA 0.246 4.586 4.340 -0.001 0.000 0.271 84 Q C 0.152 176.150 176.000 -0.003 0.000 1.026 84 Q CA 0.296 56.109 55.803 0.016 0.000 0.900 84 Q CB 0.475 29.225 28.738 0.021 0.000 1.266 84 Q HN 0.441 nan 8.270 nan 0.000 0.430 85 R N 0.356 120.835 120.500 -0.034 0.000 3.875 85 R HA -0.314 4.025 4.340 -0.001 0.000 0.321 85 R C 1.001 177.214 176.300 -0.145 0.000 1.196 85 R CA 0.428 56.483 56.100 -0.075 0.000 0.868 85 R CB -2.128 28.161 30.300 -0.019 0.000 1.333 85 R HN 0.763 nan 8.270 nan 0.000 0.522 86 A N 0.517 123.239 122.820 -0.165 0.000 1.948 86 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 86 A C 2.339 179.640 177.584 -0.471 0.000 1.177 86 A CA 2.017 53.926 52.037 -0.213 0.000 0.636 86 A CB -0.454 18.470 19.000 -0.126 0.000 0.815 86 A HN 0.590 nan 8.150 nan 0.000 0.449 87 A N -0.302 122.046 122.820 -0.787 0.000 1.855 87 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 87 A C 1.899 179.050 177.584 -0.722 0.000 1.191 87 A CA 1.853 53.150 52.037 -1.232 0.000 0.613 87 A CB -0.543 16.849 19.000 -2.681 0.000 0.829 87 A HN 0.507 nan 8.150 nan 0.000 0.442 88 E N 0.585 120.530 120.200 -0.425 0.000 2.077 88 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 88 E C 1.890 178.459 176.600 -0.052 0.000 0.989 88 E CA 1.369 57.764 56.400 -0.008 0.000 0.800 88 E CB -0.232 29.507 29.700 0.064 0.000 0.746 88 E HN 0.570 nan 8.360 nan 0.000 0.452 89 N N 0.545 119.173 118.700 -0.119 0.000 2.069 89 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 89 N C 1.682 177.046 175.510 -0.243 0.000 1.031 89 N CA 1.163 54.174 53.050 -0.066 0.000 0.852 89 N CB -0.190 38.347 38.487 0.083 0.000 1.018 89 N HN 0.079 nan 8.380 nan 0.000 0.423 90 R N 0.700 120.844 120.500 -0.594 0.000 2.115 90 R HA -0.019 4.321 4.340 -0.001 0.000 0.226 90 R C 2.214 178.238 176.300 -0.461 0.000 1.100 90 R CA 0.744 56.294 56.100 -0.916 0.000 0.980 90 R CB -0.229 29.321 30.300 -1.250 0.000 0.875 90 R HN 0.422 nan 8.270 nan 0.000 0.445 91 Q N 0.122 119.819 119.800 -0.172 0.000 2.061 91 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 91 Q C 1.991 177.997 176.000 0.009 0.000 0.984 91 Q CA 1.943 57.770 55.803 0.040 0.000 0.846 91 Q CB -0.303 28.613 28.738 0.297 0.000 0.902 91 Q HN 0.424 nan 8.270 nan 0.000 0.421 92 G N -0.387 108.421 108.800 0.013 0.000 2.418 92 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 92 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 92 G C 1.378 176.312 174.900 0.056 0.000 1.158 92 G CA 1.226 46.350 45.100 0.040 0.000 0.771 92 G HN 0.404 nan 8.290 nan 0.000 0.545 93 T N 1.334 115.915 114.554 0.044 0.000 2.720 93 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 93 T C 2.377 177.161 174.700 0.141 0.000 1.037 93 T CA 0.983 63.148 62.100 0.109 0.000 1.144 93 T CB -0.184 68.760 68.868 0.128 0.000 0.864 93 T HN 0.150 nan 8.240 nan 0.000 0.444 94 L N 0.500 121.771 121.223 0.081 0.000 2.156 94 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 94 L C 2.872 179.872 176.870 0.217 0.000 1.095 94 L CA 0.944 55.885 54.840 0.167 0.000 0.770 94 L CB -0.818 41.286 42.059 0.075 0.000 0.914 94 L HN 0.273 nan 8.230 nan 0.000 0.439 95 T N -0.918 113.712 114.554 0.128 0.000 2.746 95 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 95 T C 1.770 176.544 174.700 0.123 0.000 1.039 95 T CA 1.421 63.586 62.100 0.108 0.000 1.142 95 T CB -0.086 68.823 68.868 0.068 0.000 0.866 95 T HN 0.348 nan 8.240 nan 0.000 0.444 96 E N -0.284 119.996 120.200 0.133 0.000 2.047 96 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 96 E C 2.006 178.700 176.600 0.157 0.000 0.987 96 E CA 0.837 57.314 56.400 0.128 0.000 0.799 96 E CB -0.199 29.575 29.700 0.125 0.000 0.752 96 E HN 0.594 nan 8.360 nan 0.000 0.449 97 Y N 0.735 121.093 120.300 0.097 0.000 2.114 97 Y HA -0.350 4.199 4.550 -0.001 0.000 0.282 97 Y C 2.370 178.330 175.900 0.100 0.000 1.165 97 Y CA 1.942 60.107 58.100 0.109 0.000 1.148 97 Y CB -0.462 38.073 38.460 0.126 0.000 0.972 97 Y HN 0.180 nan 8.280 nan 0.000 0.504 98 C N -0.303 119.115 119.300 0.195 0.000 2.446 98 C HA -0.157 4.303 4.460 -0.001 0.000 0.277 98 C C 3.105 178.065 174.990 -0.050 0.000 1.275 98 C CA 1.469 60.521 59.018 0.058 0.000 1.727 98 C CB -1.468 26.336 27.740 0.106 0.000 2.010 98 C HN 0.797 nan 8.230 nan 0.000 0.486 99 S N 0.394 116.094 115.700 -0.001 0.000 2.368 99 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 99 S C 1.582 176.167 174.600 -0.025 0.000 1.030 99 S CA 2.180 60.385 58.200 0.009 0.000 0.999 99 S CB -1.035 62.199 63.200 0.057 0.000 0.844 99 S HN 0.618 nan 8.310 nan 0.000 0.459 100 T N 2.578 117.103 114.554 -0.048 0.000 2.708 100 T HA 0.108 4.458 4.350 -0.001 0.000 0.266 100 T C 0.948 175.570 174.700 -0.130 0.000 1.037 100 T CA 0.748 62.803 62.100 -0.075 0.000 1.146 100 T CB -0.666 68.161 68.868 -0.068 0.000 0.865 100 T HN 0.273 nan 8.240 nan 0.000 0.435 104 L N 2.358 123.527 121.223 -0.090 0.000 2.464 104 L HA 0.485 4.824 4.340 -0.001 0.000 0.264 104 L C -2.143 174.657 176.870 -0.117 0.000 1.199 104 L CA -2.072 52.700 54.840 -0.112 0.000 0.818 104 L CB -0.177 41.793 42.059 -0.149 0.000 1.102 104 L HN 0.056 nan 8.230 nan 0.000 0.473 105 P HA -0.044 nan 4.420 nan 0.000 0.266 105 P C 0.691 177.903 177.300 -0.146 0.000 1.193 105 P CA -0.006 63.020 63.100 -0.123 0.000 0.770 105 P CB 0.396 32.024 31.700 -0.120 0.000 0.836 106 T N -0.124 114.350 114.554 -0.133 0.000 2.849 106 T HA -0.222 4.127 4.350 -0.001 0.000 0.270 106 T C 1.623 176.250 174.700 -0.122 0.000 1.066 106 T CA 1.047 63.062 62.100 -0.142 0.000 1.130 106 T CB -0.515 68.252 68.868 -0.169 0.000 0.864 106 T HN 0.410 nan 8.240 nan 0.000 0.481 107 K N 1.119 121.448 120.400 -0.119 0.000 2.089 107 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 107 K C 2.044 178.527 176.600 -0.196 0.000 1.048 107 K CA 1.965 58.193 56.287 -0.098 0.000 0.926 107 K CB -0.328 32.113 32.500 -0.098 0.000 0.714 107 K HN 0.553 nan 8.250 nan 0.000 0.448 108 I N 0.115 120.464 120.570 -0.369 0.000 2.729 108 I HA -0.135 4.034 4.170 -0.001 0.000 0.256 108 I C 2.278 178.299 176.117 -0.161 0.000 1.115 108 I CA 0.658 61.669 61.300 -0.481 0.000 1.446 108 I CB -0.029 37.561 38.000 -0.682 0.000 1.176 108 I HN 0.173 nan 8.210 nan 0.000 0.446 109 S N 1.113 116.731 115.700 -0.135 0.000 2.481 109 S HA -0.009 4.460 4.470 -0.001 0.000 0.231 109 S C 1.686 176.273 174.600 -0.021 0.000 0.996 109 S CA 0.493 58.652 58.200 -0.069 0.000 0.942 109 S CB -0.268 62.877 63.200 -0.092 0.000 0.768 109 S HN 0.406 nan 8.310 nan 0.000 0.520 110 R N 0.934 121.422 120.500 -0.021 0.000 2.546 110 R HA 0.282 4.621 4.340 -0.001 0.000 0.320 110 R C 0.281 176.646 176.300 0.107 0.000 1.021 110 R CA -0.055 56.068 56.100 0.039 0.000 1.088 110 R CB -0.095 30.177 30.300 -0.047 0.000 1.278 110 R HN 0.617 nan 8.270 nan 0.000 0.557 111 C N -0.587 118.796 119.300 0.139 0.000 2.652 111 C HA 0.314 4.774 4.460 -0.001 0.000 0.412 111 C C -1.060 174.073 174.990 0.238 0.000 1.294 111 C CA -1.730 57.418 59.018 0.217 0.000 2.127 111 C CB 1.422 29.370 27.740 0.346 0.000 2.691 111 C HN 0.130 nan 8.230 nan 0.000 0.615 112 P HA -0.163 nan 4.420 nan 0.000 0.219 112 P C 1.430 178.893 177.300 0.271 0.000 1.146 112 P CA 1.904 65.138 63.100 0.224 0.000 0.808 112 P CB -0.285 31.521 31.700 0.177 0.000 0.779 113 H N -0.274 118.918 119.070 0.204 0.000 2.319 113 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 113 H C 1.857 177.430 175.328 0.408 0.000 1.092 113 H CA 1.551 57.742 56.048 0.238 0.000 1.302 113 H CB -1.051 28.797 29.762 0.143 0.000 1.373 113 H HN -0.003 nan 8.280 nan 0.000 0.497 114 L N -0.416 120.965 121.223 0.263 0.000 2.005 114 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 114 L C 2.344 179.389 176.870 0.292 0.000 1.072 114 L CA 1.304 56.346 54.840 0.336 0.000 0.744 114 L CB -0.332 41.947 42.059 0.366 0.000 0.895 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 L N -0.314 121.074 121.223 0.274 0.000 2.013 115 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 115 L C 2.278 179.350 176.870 0.337 0.000 1.073 115 L CA 1.623 56.657 54.840 0.325 0.000 0.753 115 L CB -1.012 41.257 42.059 0.350 0.000 0.890 115 L HN 0.355 nan 8.230 nan 0.000 0.432 116 D N -0.415 120.136 120.400 0.251 0.000 2.144 116 D HA -0.193 4.446 4.640 -0.001 0.000 0.200 116 D C 1.915 178.281 176.300 0.109 0.000 0.978 116 D CA 1.063 55.176 54.000 0.188 0.000 0.833 116 D CB -0.218 40.694 40.800 0.185 0.000 0.961 116 D HN 0.205 nan 8.370 nan 0.000 0.470 117 F N 0.053 119.930 119.950 -0.122 0.000 2.171 117 F HA -0.111 4.416 4.527 -0.001 0.000 0.300 117 F C 1.598 177.107 175.800 -0.484 0.000 1.090 117 F CA 1.174 58.927 58.000 -0.411 0.000 1.293 117 F CB -0.207 38.262 39.000 -0.886 0.000 1.013 117 F HN -0.138 nan 8.300 nan 0.000 0.486 118 F N 0.332 120.208 119.950 -0.123 0.000 2.727 118 F HA 0.175 4.701 4.527 -0.001 0.000 0.302 118 F C 0.930 176.776 175.800 0.078 0.000 1.097 118 F CA -0.232 57.675 58.000 -0.156 0.000 1.330 118 F CB -0.299 38.598 39.000 -0.172 0.000 1.084 118 F HN -0.375 nan 8.300 nan 0.000 0.578 119 K N 1.033 121.589 120.400 0.260 0.000 2.295 119 K HA 0.224 4.543 4.320 -0.001 0.000 0.270 119 K C 0.101 176.756 176.600 0.091 0.000 1.011 119 K CA -0.396 56.035 56.287 0.240 0.000 0.953 119 K CB 1.610 34.188 32.500 0.131 0.000 0.956 119 K HN -0.216 nan 8.250 nan 0.000 0.477 120 V N 3.626 123.588 119.914 0.080 0.000 2.617 120 V HA -0.058 4.061 4.120 -0.001 0.000 0.304 120 V C 0.912 177.016 176.094 0.016 0.000 1.040 120 V CA 0.504 62.836 62.300 0.053 0.000 1.149 120 V CB 0.129 31.976 31.823 0.040 0.000 0.914 120 V HN 0.641 nan 8.190 nan 0.000 0.487 121 R N 5.231 125.739 120.500 0.014 0.000 2.560 121 R HA 0.400 4.739 4.340 -0.001 0.000 0.270 121 R C -2.120 174.184 176.300 0.006 0.000 1.074 121 R CA -1.383 54.716 56.100 -0.002 0.000 1.140 121 R CB 0.415 30.710 30.300 -0.009 0.000 1.073 121 R HN 0.565 nan 8.270 nan 0.000 0.527 122 P HA 0.050 nan 4.420 nan 0.000 0.271 122 P C -0.920 176.382 177.300 0.004 0.000 1.216 122 P CA -0.149 62.952 63.100 0.002 0.000 0.776 122 P CB 0.482 32.182 31.700 0.001 0.000 0.881 123 D N 0.000 120.402 120.400 0.003 0.000 6.856 123 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 123 D CA 0.000 54.001 54.000 0.001 0.000 0.868 123 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683