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 3gsw_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 1.148 121.713 120.570 -0.008 0.000 2.668 1 I HA 0.230 4.404 4.170 0.006 0.000 0.285 1 I C -0.268 175.886 176.117 0.062 0.000 1.168 1 I CA 0.694 61.993 61.300 -0.001 0.000 1.424 1 I CB 0.355 38.316 38.000 -0.065 0.000 1.377 1 I HN 0.597 nan 8.210 nan 0.000 0.560 2 Q N 6.593 126.452 119.800 0.099 0.000 2.292 2 Q HA 0.556 4.900 4.340 0.006 0.000 0.270 2 Q C -1.146 174.968 176.000 0.191 0.000 1.024 2 Q CA -0.777 55.135 55.803 0.181 0.000 0.768 2 Q CB 2.563 31.392 28.738 0.153 0.000 1.250 2 Q HN 0.698 nan 8.270 nan 0.000 0.447 3 R N 0.945 121.605 120.500 0.265 0.000 2.494 3 R HA 0.418 4.762 4.340 0.006 0.000 0.305 3 R C -0.341 176.090 176.300 0.219 0.000 0.959 3 R CA -0.547 55.679 56.100 0.210 0.000 0.864 3 R CB 2.115 32.528 30.300 0.188 0.000 1.159 3 R HN 0.359 nan 8.270 nan 0.000 0.446 4 T N 3.976 118.617 114.554 0.146 0.000 2.897 4 T HA 0.271 4.625 4.350 0.006 0.000 0.294 4 T C -2.150 172.571 174.700 0.036 0.000 1.004 4 T CA -1.746 60.403 62.100 0.082 0.000 1.106 4 T CB 0.698 69.615 68.868 0.083 0.000 0.949 4 T HN 0.331 nan 8.240 nan 0.000 0.520 5 P HA 0.220 nan 4.420 nan 0.000 0.276 5 P C -0.633 176.670 177.300 0.004 0.000 1.230 5 P CA -0.314 62.768 63.100 -0.030 0.000 0.776 5 P CB 0.539 32.042 31.700 -0.329 0.000 0.888 6 K N 2.952 123.384 120.400 0.053 0.000 2.237 6 K HA 0.471 4.795 4.320 0.006 0.000 0.270 6 K C 0.117 176.730 176.600 0.022 0.000 1.015 6 K CA -0.381 55.931 56.287 0.041 0.000 0.949 6 K CB 0.511 33.044 32.500 0.056 0.000 0.976 6 K HN 0.462 nan 8.250 nan 0.000 0.472 7 I N 1.998 122.597 120.570 0.049 0.000 2.534 7 I HA 0.173 4.347 4.170 0.006 0.000 0.288 7 I C -0.723 175.484 176.117 0.149 0.000 1.077 7 I CA -0.640 60.703 61.300 0.071 0.000 1.051 7 I CB 2.083 40.104 38.000 0.034 0.000 1.234 7 I HN 0.391 nan 8.210 nan 0.000 0.425 8 Q N 5.166 125.119 119.800 0.256 0.000 2.337 8 Q HA 0.660 5.004 4.340 0.006 0.000 0.270 8 Q C -1.402 174.868 176.000 0.450 0.000 1.043 8 Q CA -0.879 55.139 55.803 0.357 0.000 0.794 8 Q CB 3.637 32.615 28.738 0.400 0.000 1.281 8 Q HN 0.392 nan 8.270 nan 0.000 0.446 9 V N 3.659 123.817 119.914 0.408 0.000 2.448 9 V HA 0.622 4.746 4.120 0.006 0.000 0.295 9 V C -1.054 175.344 176.094 0.507 0.000 1.025 9 V CA -0.676 61.810 62.300 0.310 0.000 0.859 9 V CB 0.490 32.452 31.823 0.232 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.431 10 Y N 1.550 121.952 120.300 0.171 0.000 2.713 10 Y HA 0.759 5.313 4.550 0.008 0.000 0.335 10 Y C -0.313 175.590 175.900 0.004 0.000 1.222 10 Y CA -1.273 56.980 58.100 0.255 0.000 1.061 10 Y CB 0.959 39.544 38.460 0.209 0.000 1.314 10 Y HN 0.556 nan 8.280 nan 0.000 0.453 11 S N 0.858 116.721 115.700 0.273 0.000 2.617 11 S HA 0.436 4.910 4.470 0.006 0.000 0.283 11 S C 0.768 175.472 174.600 0.173 0.000 1.189 11 S CA -0.477 57.787 58.200 0.107 0.000 1.036 11 S CB 2.120 65.500 63.200 0.300 0.000 1.014 11 S HN 1.029 nan 8.310 nan 0.000 0.522 12 R N 0.815 121.339 120.500 0.040 0.000 2.066 12 R HA -0.027 4.317 4.340 0.006 0.000 0.232 12 R C -0.056 176.121 176.300 -0.205 0.000 1.131 12 R CA 1.238 57.256 56.100 -0.137 0.000 0.955 12 R CB -0.260 29.838 30.300 -0.336 0.000 0.851 12 R HN 0.859 nan 8.270 nan 0.000 0.432 13 H N -0.690 118.483 119.070 0.171 0.000 2.651 13 H HA 0.357 4.917 4.556 0.007 0.000 0.353 13 H C -2.366 173.053 175.328 0.153 0.000 1.178 13 H CA -2.568 53.560 56.048 0.134 0.000 1.224 13 H CB 1.403 31.230 29.762 0.108 0.000 1.702 13 H HN 0.047 nan 8.280 nan 0.000 0.550 14 P HA 0.003 nan 4.420 nan 0.000 0.261 14 P C -1.007 176.413 177.300 0.199 0.000 1.183 14 P CA 0.198 63.415 63.100 0.195 0.000 0.761 14 P CB 0.306 32.087 31.700 0.134 0.000 0.785 15 A N 3.943 126.905 122.820 0.238 0.000 2.354 15 A HA 0.324 4.648 4.320 0.006 0.000 0.281 15 A C 0.057 177.733 177.584 0.153 0.000 1.174 15 A CA -0.080 52.113 52.037 0.259 0.000 0.828 15 A CB -0.002 19.303 19.000 0.509 0.000 1.099 15 A HN 0.537 nan 8.150 nan 0.000 0.516 16 E N 2.215 122.468 120.200 0.087 0.000 2.275 16 E HA 0.197 4.550 4.350 0.006 0.000 0.270 16 E C -1.082 175.527 176.600 0.015 0.000 0.882 16 E CA -1.094 55.335 56.400 0.047 0.000 0.758 16 E CB 1.386 31.102 29.700 0.027 0.000 1.195 16 E HN 0.702 nan 8.360 nan 0.000 0.419 17 N N 1.098 119.814 118.700 0.026 0.000 2.412 17 N HA 0.068 4.812 4.740 0.006 0.000 0.258 17 N C 0.991 176.492 175.510 -0.014 0.000 1.236 17 N CA 1.449 54.508 53.050 0.014 0.000 0.882 17 N CB 0.874 39.380 38.487 0.032 0.000 1.066 17 N HN 0.911 nan 8.380 nan 0.000 0.465 18 G N 1.180 109.957 108.800 -0.037 0.000 2.179 18 G HA2 -0.294 3.670 3.960 0.006 0.000 0.260 18 G HA3 -0.294 3.670 3.960 0.006 0.000 0.260 18 G C -0.148 174.713 174.900 -0.066 0.000 0.977 18 G CA 0.106 45.180 45.100 -0.044 0.000 0.641 18 G HN 0.555 nan 8.290 nan 0.000 0.533 19 K N 1.442 121.788 120.400 -0.090 0.000 2.358 19 K HA 0.520 4.844 4.320 0.006 0.000 0.260 19 K C 0.643 177.152 176.600 -0.151 0.000 0.956 19 K CA 0.057 56.287 56.287 -0.094 0.000 0.834 19 K CB 1.705 34.168 32.500 -0.062 0.000 1.102 19 K HN 0.454 nan 8.250 nan 0.000 0.431 20 S N 2.830 118.447 115.700 -0.138 0.000 2.558 20 S HA 0.023 4.497 4.470 0.006 0.000 0.291 20 S C 0.179 174.695 174.600 -0.140 0.000 1.306 20 S CA -0.180 57.917 58.200 -0.171 0.000 1.056 20 S CB 0.454 63.582 63.200 -0.121 0.000 0.836 20 S HN 0.722 nan 8.310 nan 0.000 0.504 21 N N 0.209 118.795 118.700 -0.190 0.000 3.364 21 N HA 0.534 5.278 4.740 0.006 0.000 0.294 21 N C -2.120 173.414 175.510 0.040 0.000 1.562 21 N CA -0.751 52.318 53.050 0.032 0.000 0.862 21 N CB 1.077 39.517 38.487 -0.080 0.000 1.691 21 N HN 0.603 nan 8.380 nan 0.000 0.572 22 F N 0.809 120.908 119.950 0.249 0.000 2.540 22 F HA 0.517 5.047 4.527 0.006 0.000 0.317 22 F C -0.137 175.613 175.800 -0.083 0.000 1.104 22 F CA -0.778 57.306 58.000 0.139 0.000 0.913 22 F CB 1.700 40.705 39.000 0.008 0.000 1.170 22 F HN 0.225 nan 8.300 nan 0.000 0.450 23 L N 4.779 125.802 121.223 -0.334 0.000 2.282 23 L HA 0.534 4.877 4.340 0.006 0.000 0.288 23 L C -0.955 175.668 176.870 -0.412 0.000 1.033 23 L CA -0.224 54.103 54.840 -0.854 0.000 0.807 23 L CB 0.514 41.621 42.059 -1.588 0.000 1.209 23 L HN 0.452 nan 8.230 nan 0.000 0.423 24 N N 3.582 121.975 118.700 -0.511 0.000 2.361 24 N HA 0.409 5.153 4.740 0.006 0.000 0.302 24 N C -1.432 173.855 175.510 -0.371 0.000 1.074 24 N CA -0.327 52.452 53.050 -0.452 0.000 0.850 24 N CB 1.883 39.815 38.487 -0.926 0.000 1.228 24 N HN 0.619 nan 8.380 nan 0.000 0.491 25 c N 3.460 122.022 118.600 -0.062 0.000 2.316 25 c HA 0.421 4.995 4.570 0.006 0.000 0.324 25 c C -1.000 173.261 174.090 0.284 0.000 1.226 25 c CA -0.747 55.627 56.329 0.075 0.000 1.450 25 c CB -1.230 41.306 42.510 0.043 0.000 2.123 25 c HN 0.667 nan 8.230 nan 0.000 0.454 26 Y N 6.832 127.267 120.300 0.225 0.000 2.353 26 Y HA 0.577 5.128 4.550 0.003 0.000 0.340 26 Y C -0.102 175.959 175.900 0.269 0.000 0.972 26 Y CA -0.638 57.648 58.100 0.310 0.000 1.157 26 Y CB 1.146 39.858 38.460 0.420 0.000 1.157 26 Y HN 0.655 nan 8.280 nan 0.000 0.495 27 V N 3.670 123.540 119.914 -0.075 0.000 2.459 27 V HA 0.946 5.069 4.120 0.006 0.000 0.295 27 V C -0.484 175.594 176.094 -0.027 0.000 1.029 27 V CA -0.258 61.994 62.300 -0.081 0.000 0.874 27 V CB 0.884 32.651 31.823 -0.092 0.000 0.985 27 V HN 0.840 nan 8.190 nan 0.000 0.438 28 S N 1.750 117.477 115.700 0.046 0.000 2.625 28 S HA 0.843 5.317 4.470 0.006 0.000 0.271 28 S C 0.613 175.351 174.600 0.230 0.000 1.161 28 S CA 0.019 58.289 58.200 0.116 0.000 0.820 28 S CB 1.180 64.263 63.200 -0.194 0.000 1.137 28 S HN 2.642 nan 8.310 nan 0.000 0.470 29 G N 0.289 109.163 108.800 0.123 0.000 2.153 29 G HA2 -0.186 3.778 3.960 0.006 0.000 0.252 29 G HA3 -0.186 3.778 3.960 0.006 0.000 0.252 29 G C -0.233 174.761 174.900 0.157 0.000 0.994 29 G CA 0.682 45.846 45.100 0.106 0.000 0.698 29 G HN 1.685 nan 8.290 nan 0.000 0.521 30 F N -0.811 119.189 119.950 0.084 0.000 2.483 30 F HA 0.916 5.445 4.527 0.004 0.000 0.329 30 F C 0.015 175.991 175.800 0.293 0.000 1.064 30 F CA -1.999 56.031 58.000 0.051 0.000 0.986 30 F CB 1.484 40.332 39.000 -0.254 0.000 1.218 30 F HN 0.170 nan 8.300 nan 0.000 0.484 31 H N 1.317 120.630 119.070 0.404 0.000 3.086 31 H HA 0.334 4.894 4.556 0.006 0.000 0.353 31 H C -2.988 172.633 175.328 0.488 0.000 1.134 31 H CA -1.518 54.797 56.048 0.444 0.000 1.248 31 H CB 3.134 33.034 29.762 0.231 0.000 1.878 31 H HN 0.474 nan 8.280 nan 0.000 0.527 32 P HA 0.013 nan 4.420 nan 0.000 0.282 32 P C 0.668 178.073 177.300 0.176 0.000 1.286 32 P CA -0.040 63.139 63.100 0.131 0.000 0.777 32 P CB 0.845 32.600 31.700 0.092 0.000 1.184 33 S N -2.472 113.058 115.700 -0.284 0.000 2.461 33 S HA -0.021 4.453 4.470 0.006 0.000 0.228 33 S C 0.457 175.049 174.600 -0.012 0.000 1.005 33 S CA 0.230 58.137 58.200 -0.489 0.000 0.942 33 S CB -0.890 61.508 63.200 -1.335 0.000 0.776 33 S HN 0.307 nan 8.310 nan 0.000 0.514 34 D N 1.660 122.048 120.400 -0.019 0.000 2.450 34 D HA 0.482 5.125 4.640 0.006 0.000 0.247 34 D C -0.485 175.851 176.300 0.060 0.000 1.162 34 D CA 0.554 54.548 54.000 -0.010 0.000 0.879 34 D CB 0.625 41.394 40.800 -0.052 0.000 1.163 34 D HN 0.419 nan 8.370 nan 0.000 0.472 35 I N 0.933 121.500 120.570 -0.006 0.000 2.842 35 I HA 0.177 4.350 4.170 0.006 0.000 0.297 35 I C -1.367 174.674 176.117 -0.126 0.000 1.380 35 I CA -0.686 60.567 61.300 -0.078 0.000 1.018 35 I CB 2.150 39.955 38.000 -0.325 0.000 1.311 35 I HN 0.120 nan 8.210 nan 0.000 0.439 36 E N 5.620 125.723 120.200 -0.162 0.000 2.165 36 E HA 0.623 4.977 4.350 0.006 0.000 0.266 36 E C -1.879 174.543 176.600 -0.297 0.000 0.889 36 E CA -0.606 55.687 56.400 -0.179 0.000 0.756 36 E CB 1.888 31.519 29.700 -0.115 0.000 1.131 36 E HN 0.377 nan 8.360 nan 0.000 0.411 37 V N 4.968 124.605 119.914 -0.462 0.000 2.525 37 V HA 0.346 4.469 4.120 0.006 0.000 0.299 37 V C -0.760 175.058 176.094 -0.461 0.000 1.034 37 V CA -0.908 61.006 62.300 -0.643 0.000 0.863 37 V CB 1.827 32.847 31.823 -1.337 0.000 0.999 37 V HN 0.697 nan 8.190 nan 0.000 0.423 38 D N 4.195 124.441 120.400 -0.258 0.000 2.350 38 D HA 0.587 5.231 4.640 0.006 0.000 0.245 38 D C -0.625 175.617 176.300 -0.097 0.000 1.036 38 D CA -0.332 53.587 54.000 -0.135 0.000 0.848 38 D CB 2.993 43.742 40.800 -0.084 0.000 1.307 38 D HN 0.307 nan 8.370 nan 0.000 0.469 39 L N 1.830 123.023 121.223 -0.050 0.000 2.289 39 L HA 0.445 4.789 4.340 0.006 0.000 0.285 39 L C -0.220 176.652 176.870 0.004 0.000 1.049 39 L CA -0.627 54.197 54.840 -0.026 0.000 0.804 39 L CB 0.944 42.983 42.059 -0.034 0.000 1.195 39 L HN 0.117 nan 8.230 nan 0.000 0.428 40 L N 3.954 125.192 121.223 0.024 0.000 2.341 40 L HA 0.517 4.861 4.340 0.006 0.000 0.278 40 L C -0.241 176.627 176.870 -0.003 0.000 1.005 40 L CA -0.616 54.230 54.840 0.010 0.000 0.818 40 L CB 1.909 43.965 42.059 -0.006 0.000 1.259 40 L HN 0.526 nan 8.230 nan 0.000 0.418 41 K N 3.902 124.257 120.400 -0.075 0.000 2.367 41 K HA 0.249 4.573 4.320 0.006 0.000 0.263 41 K C -0.345 176.125 176.600 -0.216 0.000 1.000 41 K CA -0.442 55.668 56.287 -0.295 0.000 0.891 41 K CB 0.555 32.944 32.500 -0.185 0.000 1.117 41 K HN 0.642 nan 8.250 nan 0.000 0.443 42 N N 3.347 121.900 118.700 -0.246 0.000 2.727 42 N HA -0.215 4.528 4.740 0.006 0.000 0.249 42 N C 0.520 175.987 175.510 -0.073 0.000 1.048 42 N CA 1.394 54.366 53.050 -0.130 0.000 0.714 42 N CB -1.266 37.155 38.487 -0.110 0.000 0.959 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -1.030 107.735 108.800 -0.059 0.000 2.205 43 G HA2 -0.323 3.640 3.960 0.006 0.000 0.261 43 G HA3 -0.323 3.640 3.960 0.006 0.000 0.261 43 G C -0.203 174.679 174.900 -0.031 0.000 0.980 43 G CA 0.707 45.787 45.100 -0.034 0.000 0.632 43 G HN 0.570 nan 8.290 nan 0.000 0.533 44 E N 0.187 120.363 120.200 -0.039 0.000 2.166 44 E HA 0.449 4.803 4.350 0.006 0.000 0.275 44 E C 0.391 176.979 176.600 -0.020 0.000 0.941 44 E CA -0.963 55.420 56.400 -0.027 0.000 0.784 44 E CB 1.451 31.136 29.700 -0.026 0.000 1.115 44 E HN 0.332 nan 8.360 nan 0.000 0.399 45 R N 3.402 123.893 120.500 -0.015 0.000 2.502 45 R HA 0.049 4.392 4.340 0.006 0.000 0.292 45 R C -0.414 175.887 176.300 0.001 0.000 0.998 45 R CA 0.083 56.177 56.100 -0.010 0.000 1.056 45 R CB 0.180 30.473 30.300 -0.013 0.000 0.939 45 R HN 0.493 nan 8.270 nan 0.000 0.411 46 I N 4.077 124.652 120.570 0.010 0.000 2.441 46 I HA 0.006 4.179 4.170 0.006 0.000 0.287 46 I C 1.202 177.328 176.117 0.014 0.000 1.049 46 I CA -0.081 61.232 61.300 0.022 0.000 1.381 46 I CB 1.638 39.662 38.000 0.040 0.000 1.409 46 I HN 0.763 nan 8.210 nan 0.000 0.523 47 E N 4.008 124.216 120.200 0.014 0.000 2.042 47 E HA -0.102 4.251 4.350 0.006 0.000 0.189 47 E C 0.714 177.318 176.600 0.007 0.000 0.974 47 E CA 1.076 57.482 56.400 0.010 0.000 0.806 47 E CB 0.198 29.903 29.700 0.009 0.000 0.769 47 E HN 0.277 nan 8.360 nan 0.000 0.451 48 K N 0.860 121.264 120.400 0.006 0.000 2.171 48 K HA 0.229 4.552 4.320 0.006 0.000 0.274 48 K C -1.653 174.937 176.600 -0.016 0.000 1.110 48 K CA -0.208 56.077 56.287 -0.003 0.000 0.952 48 K CB 0.063 32.566 32.500 0.005 0.000 1.309 48 K HN -0.084 nan 8.250 nan 0.000 0.414 49 V N 4.126 124.021 119.914 -0.032 0.000 2.577 49 V HA 0.362 4.486 4.120 0.006 0.000 0.303 49 V C -0.308 175.697 176.094 -0.149 0.000 1.042 49 V CA -0.861 61.402 62.300 -0.062 0.000 0.872 49 V CB 1.823 33.661 31.823 0.026 0.000 0.998 49 V HN 0.701 nan 8.190 nan 0.000 0.423 50 E N 2.539 122.482 120.200 -0.428 0.000 2.264 50 E HA 0.749 5.102 4.350 0.006 0.000 0.260 50 E C -1.312 174.833 176.600 -0.759 0.000 0.961 50 E CA -0.815 55.216 56.400 -0.615 0.000 0.834 50 E CB 2.267 31.555 29.700 -0.687 0.000 1.230 50 E HN 0.960 nan 8.360 nan 0.000 0.412 51 H N -2.530 116.203 119.070 -0.561 0.000 2.980 51 H HA 0.420 4.980 4.556 0.007 0.000 0.367 51 H C -0.791 174.457 175.328 -0.132 0.000 1.206 51 H CA -1.085 54.649 56.048 -0.522 0.000 1.126 51 H CB 0.776 29.812 29.762 -1.211 0.000 1.838 51 H HN 0.411 nan 8.280 nan 0.000 0.552 52 S N 0.639 116.447 115.700 0.180 0.000 2.589 52 S HA 0.084 4.557 4.470 0.006 0.000 0.265 52 S C -0.263 174.440 174.600 0.172 0.000 1.342 52 S CA -0.660 57.641 58.200 0.169 0.000 1.005 52 S CB 0.330 63.644 63.200 0.191 0.000 0.909 52 S HN 0.667 nan 8.310 nan 0.000 0.555 53 D N 0.938 121.394 120.400 0.093 0.000 2.389 53 D HA 0.157 4.800 4.640 0.006 0.000 0.247 53 D C 0.136 176.458 176.300 0.037 0.000 1.128 53 D CA -0.266 53.777 54.000 0.071 0.000 0.884 53 D CB 0.451 41.269 40.800 0.030 0.000 1.194 53 D HN 0.518 nan 8.370 nan 0.000 0.441 54 L N 2.195 123.441 121.223 0.039 0.000 2.559 54 L HA 0.048 4.392 4.340 0.006 0.000 0.274 54 L C 0.235 177.087 176.870 -0.029 0.000 1.205 54 L CA 1.074 55.917 54.840 0.004 0.000 0.907 54 L CB 0.252 42.314 42.059 0.005 0.000 1.153 54 L HN 0.263 nan 8.230 nan 0.000 0.490 55 S N 3.652 119.236 115.700 -0.195 0.000 2.720 55 S HA 0.883 5.356 4.470 0.006 0.000 0.287 55 S C -1.152 173.249 174.600 -0.330 0.000 1.168 55 S CA -0.472 57.521 58.200 -0.344 0.000 0.832 55 S CB 0.941 63.837 63.200 -0.505 0.000 1.166 55 S HN 0.529 nan 8.310 nan 0.000 0.493 56 F N 0.072 119.883 119.950 -0.232 0.000 2.662 56 F HA 0.811 5.339 4.527 0.003 0.000 0.312 56 F C -0.101 175.740 175.800 0.068 0.000 1.113 56 F CA -0.929 56.982 58.000 -0.148 0.000 0.951 56 F CB 0.780 39.577 39.000 -0.338 0.000 1.344 56 F HN 0.536 nan 8.300 nan 0.000 0.462 57 S N 0.478 116.363 115.700 0.308 0.000 2.713 57 S HA 0.327 4.801 4.470 0.006 0.000 0.277 57 S C 0.961 175.557 174.600 -0.007 0.000 1.168 57 S CA -0.640 57.645 58.200 0.143 0.000 0.994 57 S CB 1.267 64.525 63.200 0.097 0.000 1.054 57 S HN 0.857 nan 8.310 nan 0.000 0.555 58 K N 1.034 121.362 120.400 -0.119 0.000 2.074 58 K HA -0.188 4.135 4.320 0.006 0.000 0.209 58 K C 1.011 177.335 176.600 -0.461 0.000 1.048 58 K CA 2.135 58.256 56.287 -0.276 0.000 0.926 58 K CB -0.937 31.453 32.500 -0.183 0.000 0.713 58 K HN 0.885 nan 8.250 nan 0.000 0.444 59 D N -2.031 118.212 120.400 -0.262 0.000 2.324 59 D HA -0.127 4.517 4.640 0.006 0.000 0.235 59 D C 0.072 176.314 176.300 -0.098 0.000 1.095 59 D CA 0.075 53.955 54.000 -0.201 0.000 0.871 59 D CB -0.642 40.127 40.800 -0.052 0.000 0.906 59 D HN 0.404 nan 8.370 nan 0.000 0.522 60 W N -0.157 121.099 121.300 -0.073 0.000 2.062 60 W HA -0.295 4.367 4.660 0.004 0.000 0.257 60 W C 0.371 176.652 176.519 -0.397 0.000 1.024 60 W CA 0.477 57.649 57.345 -0.289 0.000 0.471 60 W CB -2.490 26.753 29.460 -0.362 0.000 2.039 60 W HN 0.205 nan 8.180 nan 0.000 1.321 61 S N 0.587 116.259 115.700 -0.047 0.000 2.580 61 S HA 0.611 5.084 4.470 0.006 0.000 0.274 61 S C -0.229 174.204 174.600 -0.278 0.000 1.329 61 S CA -0.647 57.476 58.200 -0.129 0.000 1.036 61 S CB 0.909 64.107 63.200 -0.002 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.545 121.283 119.950 -0.353 0.000 2.370 62 F HA 0.563 5.096 4.527 0.010 0.000 0.324 62 F C 0.214 175.679 175.800 -0.559 0.000 1.116 62 F CA -0.643 57.023 58.000 -0.558 0.000 1.123 62 F CB 0.823 39.255 39.000 -0.947 0.000 1.238 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.312 119.972 120.300 -0.027 0.000 2.534 63 Y HA 0.851 5.405 4.550 0.006 0.000 0.345 63 Y C -2.011 174.042 175.900 0.255 0.000 1.031 63 Y CA -1.830 56.330 58.100 0.099 0.000 1.022 63 Y CB 1.233 39.744 38.460 0.086 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.590 125.098 121.223 0.475 0.000 2.472 64 L HA 0.513 4.857 4.340 0.006 0.000 0.260 64 L C -1.678 175.494 176.870 0.503 0.000 0.963 64 L CA -1.042 54.038 54.840 0.400 0.000 0.829 64 L CB 2.576 44.843 42.059 0.346 0.000 1.348 64 L HN 0.742 nan 8.230 nan 0.000 0.408 65 L N 2.262 123.753 121.223 0.446 0.000 2.305 65 L HA 0.527 4.870 4.340 0.006 0.000 0.284 65 L C -1.395 175.673 176.870 0.329 0.000 1.013 65 L CA 0.088 55.215 54.840 0.478 0.000 0.819 65 L CB 0.921 43.216 42.059 0.395 0.000 1.227 65 L HN 0.298 nan 8.230 nan 0.000 0.417 66 Y N 5.469 125.929 120.300 0.268 0.000 2.360 66 Y HA 0.607 5.159 4.550 0.005 0.000 0.337 66 Y C -0.709 175.279 175.900 0.146 0.000 1.039 66 Y CA -0.190 57.998 58.100 0.147 0.000 1.109 66 Y CB 1.497 39.986 38.460 0.049 0.000 1.201 66 Y HN 0.615 nan 8.280 nan 0.000 0.458 67 Y N -0.555 119.817 120.300 0.120 0.000 2.581 67 Y HA 0.755 5.309 4.550 0.005 0.000 0.337 67 Y C -1.033 174.936 175.900 0.116 0.000 1.108 67 Y CA -1.162 56.973 58.100 0.059 0.000 1.033 67 Y CB 1.862 40.331 38.460 0.016 0.000 1.318 67 Y HN 0.492 nan 8.280 nan 0.000 0.459 68 T N 1.227 115.921 114.554 0.234 0.000 2.923 68 T HA 0.274 4.627 4.350 0.006 0.000 0.311 68 T C -1.600 173.125 174.700 0.042 0.000 1.183 68 T CA -0.636 61.549 62.100 0.141 0.000 1.020 68 T CB 1.681 70.543 68.868 -0.011 0.000 1.165 68 T HN 0.874 nan 8.240 nan 0.000 0.482 69 E N 2.541 122.629 120.200 -0.186 0.000 2.344 69 E HA 0.495 4.849 4.350 0.006 0.000 0.270 69 E C -0.846 175.656 176.600 -0.164 0.000 1.021 69 E CA -0.289 55.730 56.400 -0.636 0.000 0.887 69 E CB 0.317 29.652 29.700 -0.607 0.000 0.997 69 E HN 0.421 nan 8.360 nan 0.000 0.429 70 F N 0.704 120.392 119.950 -0.437 0.000 2.645 70 F HA 0.505 5.036 4.527 0.007 0.000 0.310 70 F C -1.414 174.239 175.800 -0.246 0.000 1.102 70 F CA -1.272 56.543 58.000 -0.308 0.000 0.952 70 F CB 1.327 40.063 39.000 -0.440 0.000 1.326 70 F HN 0.107 nan 8.300 nan 0.000 0.456 71 T N 4.569 118.889 114.554 -0.390 0.000 2.842 71 T HA 0.457 4.811 4.350 0.006 0.000 0.308 71 T C -2.800 171.642 174.700 -0.430 0.000 1.041 71 T CA -1.140 60.691 62.100 -0.449 0.000 0.964 71 T CB 1.107 69.862 68.868 -0.188 0.000 0.972 71 T HN 0.444 nan 8.240 nan 0.000 0.460 72 P HA 0.242 nan 4.420 nan 0.000 0.271 72 P C -0.070 177.247 177.300 0.028 0.000 1.216 72 P CA -0.172 62.813 63.100 -0.191 0.000 0.776 72 P CB 0.691 32.332 31.700 -0.098 0.000 0.881 73 T N -1.782 112.874 114.554 0.171 0.000 2.858 73 T HA 0.303 4.656 4.350 0.006 0.000 0.285 73 T C 0.993 175.778 174.700 0.141 0.000 1.052 73 T CA -0.564 61.608 62.100 0.121 0.000 1.009 73 T CB 1.383 70.313 68.868 0.104 0.000 1.241 73 T HN 0.182 nan 8.240 nan 0.000 0.542 74 E N 0.560 120.814 120.200 0.090 0.000 2.072 74 E HA -0.100 4.254 4.350 0.006 0.000 0.191 74 E C 1.968 178.617 176.600 0.081 0.000 0.985 74 E CA 1.479 57.924 56.400 0.075 0.000 0.801 74 E CB -0.092 29.636 29.700 0.046 0.000 0.750 74 E HN 0.812 nan 8.360 nan 0.000 0.452 75 K N 0.287 120.733 120.400 0.077 0.000 2.044 75 K HA 0.015 4.339 4.320 0.006 0.000 0.204 75 K C 0.610 177.251 176.600 0.069 0.000 1.045 75 K CA 0.534 56.856 56.287 0.059 0.000 0.951 75 K CB -0.189 32.334 32.500 0.039 0.000 0.738 75 K HN -0.153 nan 8.250 nan 0.000 0.443 76 D N 2.420 122.877 120.400 0.096 0.000 2.455 76 D HA 0.034 4.677 4.640 0.006 0.000 0.241 76 D C -0.245 176.099 176.300 0.072 0.000 1.138 76 D CA 0.658 54.681 54.000 0.039 0.000 0.877 76 D CB 0.754 41.600 40.800 0.077 0.000 1.187 76 D HN 0.210 nan 8.370 nan 0.000 0.451 77 E N 1.599 121.746 120.200 -0.088 0.000 2.195 77 E HA 0.352 4.706 4.350 0.006 0.000 0.271 77 E C -0.725 175.778 176.600 -0.162 0.000 0.923 77 E CA -0.630 55.784 56.400 0.022 0.000 0.790 77 E CB 1.465 31.181 29.700 0.027 0.000 1.155 77 E HN 0.340 nan 8.360 nan 0.000 0.402 78 Y N -0.104 120.357 120.300 0.268 0.000 2.524 78 Y HA 0.695 5.248 4.550 0.006 0.000 0.344 78 Y C 0.151 176.155 175.900 0.173 0.000 1.012 78 Y CA -0.759 57.451 58.100 0.183 0.000 1.068 78 Y CB 2.335 40.862 38.460 0.112 0.000 1.249 78 Y HN 0.611 nan 8.280 nan 0.000 0.468 79 A N 0.422 123.378 122.820 0.228 0.000 2.599 79 A HA 0.649 4.973 4.320 0.006 0.000 0.290 79 A C -1.940 175.687 177.584 0.072 0.000 1.101 79 A CA -0.752 51.374 52.037 0.149 0.000 0.674 79 A CB 1.037 20.096 19.000 0.098 0.000 1.277 79 A HN 0.840 nan 8.150 nan 0.000 0.419 80 c N 0.689 119.317 118.600 0.048 0.000 2.379 80 c HA 0.848 5.421 4.570 0.006 0.000 0.323 80 c C 0.001 174.075 174.090 -0.026 0.000 1.262 80 c CA -0.460 55.865 56.329 -0.007 0.000 1.581 80 c CB 0.530 43.036 42.510 -0.007 0.000 2.221 80 c HN 0.881 nan 8.230 nan 0.000 0.497 81 R N 4.727 125.189 120.500 -0.063 0.000 2.360 81 R HA 0.727 5.071 4.340 0.006 0.000 0.318 81 R C -1.728 174.500 176.300 -0.120 0.000 0.950 81 R CA -0.313 55.745 56.100 -0.070 0.000 0.837 81 R CB 1.269 31.535 30.300 -0.056 0.000 1.165 81 R HN 0.666 nan 8.270 nan 0.000 0.458 82 V N 4.610 124.457 119.914 -0.111 0.000 2.487 82 V HA 0.368 4.491 4.120 0.006 0.000 0.298 82 V C -0.552 175.477 176.094 -0.107 0.000 1.028 82 V CA -0.945 61.264 62.300 -0.152 0.000 0.860 82 V CB 1.679 33.404 31.823 -0.164 0.000 0.991 82 V HN 0.706 nan 8.190 nan 0.000 0.427 83 N N 2.688 121.321 118.700 -0.111 0.000 2.269 83 N HA 0.529 5.273 4.740 0.006 0.000 0.304 83 N C -1.248 174.252 175.510 -0.018 0.000 1.072 83 N CA -0.399 52.617 53.050 -0.058 0.000 0.802 83 N CB 1.659 40.111 38.487 -0.058 0.000 1.348 83 N HN 0.907 nan 8.380 nan 0.000 0.484 84 H N 1.552 120.556 119.070 -0.111 0.000 3.037 84 H HA 0.177 4.738 4.556 0.007 0.000 0.355 84 H C 0.164 175.466 175.328 -0.044 0.000 1.263 84 H CA -0.532 55.456 56.048 -0.099 0.000 1.129 84 H CB 1.813 31.501 29.762 -0.124 0.000 1.861 84 H HN 0.260 nan 8.280 nan 0.000 0.546 85 V N 2.706 122.295 119.914 -0.542 0.000 2.453 85 V HA -0.241 3.883 4.120 0.006 0.000 0.252 85 V C 2.183 178.214 176.094 -0.105 0.000 1.068 85 V CA 3.117 65.239 62.300 -0.296 0.000 1.070 85 V CB -0.646 30.985 31.823 -0.320 0.000 0.664 85 V HN 0.921 nan 8.190 nan 0.000 0.461 86 T N -2.112 112.457 114.554 0.025 0.000 3.072 86 T HA 0.108 4.461 4.350 0.006 0.000 0.266 86 T C 0.593 175.349 174.700 0.093 0.000 1.127 86 T CA 0.347 62.529 62.100 0.135 0.000 1.107 86 T CB -0.405 68.630 68.868 0.278 0.000 0.910 86 T HN 0.379 nan 8.240 nan 0.000 0.513 87 L N 1.590 122.858 121.223 0.074 0.000 2.282 87 L HA 0.413 4.757 4.340 0.006 0.000 0.288 87 L C 1.266 178.145 176.870 0.015 0.000 1.033 87 L CA -0.759 54.106 54.840 0.043 0.000 0.807 87 L CB 1.760 43.843 42.059 0.039 0.000 1.209 87 L HN 0.030 nan 8.230 nan 0.000 0.423 88 S N 1.504 117.211 115.700 0.012 0.000 2.356 88 S HA -0.124 4.350 4.470 0.006 0.000 0.223 88 S C 0.458 175.056 174.600 -0.004 0.000 1.032 88 S CA 1.061 59.263 58.200 0.003 0.000 1.005 88 S CB -0.128 63.075 63.200 0.005 0.000 0.867 88 S HN 0.770 nan 8.310 nan 0.000 0.449 89 Q N 0.089 119.888 119.800 -0.003 0.000 2.484 89 Q HA 0.555 4.898 4.340 0.006 0.000 0.285 89 Q C -3.414 172.579 176.000 -0.011 0.000 1.097 89 Q CA -2.676 53.122 55.803 -0.008 0.000 0.802 89 Q CB 0.694 29.428 28.738 -0.007 0.000 1.444 89 Q HN -0.116 nan 8.270 nan 0.000 0.429 90 P HA -0.053 nan 4.420 nan 0.000 0.265 90 P C -1.187 176.100 177.300 -0.020 0.000 1.187 90 P CA 0.229 63.313 63.100 -0.027 0.000 0.766 90 P CB 0.414 32.095 31.700 -0.032 0.000 0.820 91 K N 3.568 123.953 120.400 -0.025 0.000 2.213 91 K HA 0.436 4.760 4.320 0.006 0.000 0.270 91 K C -0.757 175.833 176.600 -0.017 0.000 1.002 91 K CA -0.557 55.720 56.287 -0.016 0.000 0.868 91 K CB 0.405 32.897 32.500 -0.014 0.000 1.093 91 K HN 0.383 nan 8.250 nan 0.000 0.454 92 I N 4.436 125.005 120.570 -0.003 0.000 2.354 92 I HA 0.246 4.420 4.170 0.006 0.000 0.292 92 I C -0.820 175.312 176.117 0.026 0.000 0.989 92 I CA -1.060 60.244 61.300 0.007 0.000 1.188 92 I CB 1.961 39.967 38.000 0.008 0.000 1.342 92 I HN 0.251 nan 8.210 nan 0.000 0.457 93 V N 6.618 126.556 119.914 0.041 0.000 2.444 93 V HA 0.322 4.445 4.120 0.006 0.000 0.294 93 V C -0.056 176.101 176.094 0.105 0.000 1.022 93 V CA -0.961 61.380 62.300 0.069 0.000 0.850 93 V CB 1.614 33.484 31.823 0.078 0.000 0.992 93 V HN 0.623 nan 8.190 nan 0.000 0.426 94 K N 3.170 123.637 120.400 0.111 0.000 2.218 94 K HA 0.204 4.528 4.320 0.006 0.000 0.276 94 K C -0.531 176.207 176.600 0.231 0.000 1.022 94 K CA -0.484 55.895 56.287 0.153 0.000 0.946 94 K CB 1.150 33.713 32.500 0.105 0.000 1.000 94 K HN 0.674 nan 8.250 nan 0.000 0.468 95 W N 4.541 125.900 121.300 0.098 0.000 2.469 95 W HA 0.003 4.665 4.660 0.004 0.000 0.321 95 W C -0.459 176.132 176.519 0.121 0.000 1.415 95 W CA -0.035 57.378 57.345 0.114 0.000 1.308 95 W CB 0.178 29.713 29.460 0.126 0.000 1.368 95 W HN 0.416 nan 8.180 nan 0.000 0.546 96 D N 5.444 125.700 120.400 -0.240 0.000 2.344 96 D HA 0.208 4.852 4.640 0.006 0.000 0.239 96 D C 1.137 177.082 176.300 -0.591 0.000 1.064 96 D CA -0.394 53.382 54.000 -0.373 0.000 0.829 96 D CB 1.123 41.851 40.800 -0.118 0.000 1.129 96 D HN 0.573 nan 8.370 nan 0.000 0.506 97 R N 2.103 122.140 120.500 -0.771 0.000 2.159 97 R HA -0.101 4.242 4.340 0.006 0.000 0.237 97 R C 0.334 176.537 176.300 -0.161 0.000 1.131 97 R CA 0.986 56.752 56.100 -0.557 0.000 0.982 97 R CB 0.160 30.189 30.300 -0.451 0.000 0.868 97 R HN 0.369 nan 8.270 nan 0.000 0.453 98 D N -0.386 119.935 120.400 -0.133 0.000 2.340 98 D HA 0.111 4.755 4.640 0.006 0.000 0.220 98 D C 0.538 176.835 176.300 -0.005 0.000 1.039 98 D CA 0.796 54.768 54.000 -0.047 0.000 0.866 98 D CB 0.305 41.076 40.800 -0.048 0.000 0.913 98 D HN 0.185 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.610 119.600 0.016 0.000 2.572 99 M HA 0.000 4.484 4.480 0.006 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411