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 1ox8_1_A DATA FIRST_RESID 5 DATA SEQUENCE QLTPRRPYLL RAFYEWLLDN QLTPHLVVDV TLPGVQVPXE YARDGQIVLN DATA SEQUENCE IAPRAVGNLE LANDEVRFNA RFGGIPRQVS VPLAAVLAIY ARENGAGTXF DATA SEQUENCE EPEAAYD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 5 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 6 L N 1.783 122.982 121.223 -0.040 0.000 2.331 6 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 6 L C 0.308 177.144 176.870 -0.056 0.000 1.015 6 L CA -0.522 54.291 54.840 -0.045 0.000 0.807 6 L CB 1.655 43.686 42.059 -0.048 0.000 1.293 6 L HN 0.674 nan 8.230 nan 0.000 0.451 7 T N -1.388 113.137 114.554 -0.049 0.000 2.813 7 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 7 T C -2.240 172.424 174.700 -0.060 0.000 1.036 7 T CA -1.227 60.844 62.100 -0.049 0.000 1.044 7 T CB 0.640 69.511 68.868 0.006 0.000 0.993 7 T HN 0.397 nan 8.240 nan 0.000 0.535 8 P HA 0.243 nan 4.420 nan 0.000 0.275 8 P C 0.252 177.602 177.300 0.084 0.000 1.228 8 P CA -0.665 62.382 63.100 -0.089 0.000 0.786 8 P CB 0.885 32.373 31.700 -0.352 0.000 0.927 9 R N 1.990 122.553 120.500 0.105 0.000 2.312 9 R HA 0.145 4.485 4.340 -0.000 0.000 0.205 9 R C 1.976 178.432 176.300 0.259 0.000 0.904 9 R CA -0.327 55.891 56.100 0.195 0.000 1.052 9 R CB -0.330 30.011 30.300 0.068 0.000 1.014 9 R HN 0.302 nan 8.270 nan 0.000 0.503 10 R N 1.925 122.516 120.500 0.153 0.000 2.134 10 R HA -0.130 4.210 4.340 -0.000 0.000 0.248 10 R C -0.787 175.433 176.300 -0.134 0.000 1.143 10 R CA 2.217 58.274 56.100 -0.070 0.000 0.957 10 R CB -1.049 29.175 30.300 -0.127 0.000 0.867 10 R HN 0.198 nan 8.270 nan 0.000 0.441 11 P HA -0.155 nan 4.420 nan 0.000 0.215 11 P C 0.547 177.775 177.300 -0.120 0.000 1.153 11 P CA 1.486 64.503 63.100 -0.138 0.000 0.853 11 P CB -0.145 31.426 31.700 -0.215 0.000 0.788 12 Y N -1.003 119.313 120.300 0.026 0.000 2.200 12 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 12 Y C 2.392 178.367 175.900 0.126 0.000 1.137 12 Y CA 0.854 58.993 58.100 0.066 0.000 1.163 12 Y CB -1.474 37.020 38.460 0.057 0.000 0.988 12 Y HN -0.158 nan 8.280 nan 0.000 0.518 13 L N -0.883 120.530 121.223 0.317 0.000 2.017 13 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 13 L C 2.426 179.597 176.870 0.502 0.000 1.073 13 L CA 0.913 56.004 54.840 0.419 0.000 0.745 13 L CB -0.714 41.623 42.059 0.463 0.000 0.894 13 L HN 0.263 nan 8.230 nan 0.000 0.432 14 L N 0.101 121.484 121.223 0.267 0.000 2.013 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 14 L C 2.690 179.761 176.870 0.336 0.000 1.073 14 L CA 1.811 56.834 54.840 0.305 0.000 0.753 14 L CB -0.607 41.433 42.059 -0.033 0.000 0.890 14 L HN 0.105 nan 8.230 nan 0.000 0.432 15 R N -0.663 119.964 120.500 0.212 0.000 2.081 15 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 15 R C 2.238 178.722 176.300 0.306 0.000 1.131 15 R CA 1.272 57.502 56.100 0.217 0.000 0.960 15 R CB -0.617 29.744 30.300 0.101 0.000 0.856 15 R HN 0.572 nan 8.270 nan 0.000 0.436 16 A N 0.747 123.741 122.820 0.290 0.000 1.858 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 16 A C 1.942 179.678 177.584 0.253 0.000 1.190 16 A CA 1.253 53.421 52.037 0.218 0.000 0.617 16 A CB -0.736 18.345 19.000 0.135 0.000 0.827 16 A HN 0.212 nan 8.150 nan 0.000 0.443 17 F N -1.762 118.368 119.950 0.299 0.000 2.161 17 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 17 F C 2.219 178.238 175.800 0.365 0.000 1.089 17 F CA 1.791 60.020 58.000 0.380 0.000 1.282 17 F CB -0.647 38.565 39.000 0.353 0.000 1.010 17 F HN 0.440 nan 8.300 nan 0.000 0.485 18 Y N 1.223 121.750 120.300 0.378 0.000 2.128 18 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 18 Y C 2.351 178.343 175.900 0.154 0.000 1.154 18 Y CA 1.758 59.988 58.100 0.217 0.000 1.149 18 Y CB -0.377 38.172 38.460 0.149 0.000 0.976 18 Y HN -0.044 nan 8.280 nan 0.000 0.505 19 E N -0.742 119.540 120.200 0.138 0.000 2.047 19 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 19 E C 1.964 178.585 176.600 0.035 0.000 0.987 19 E CA 1.354 57.770 56.400 0.027 0.000 0.799 19 E CB -1.184 28.588 29.700 0.120 0.000 0.752 19 E HN 0.721 nan 8.360 nan 0.000 0.449 20 W N 1.985 123.241 121.300 -0.073 0.000 2.335 20 W HA -0.177 4.484 4.660 0.001 0.000 0.311 20 W C 2.002 178.473 176.519 -0.080 0.000 1.213 20 W CA 1.491 58.777 57.345 -0.099 0.000 1.274 20 W CB -0.599 28.753 29.460 -0.179 0.000 1.148 20 W HN -0.017 nan 8.180 nan 0.000 0.498 21 L N -0.066 121.066 121.223 -0.151 0.000 1.994 21 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 21 L C 2.660 179.320 176.870 -0.350 0.000 1.071 21 L CA 1.543 56.163 54.840 -0.368 0.000 0.745 21 L CB -1.188 40.790 42.059 -0.136 0.000 0.892 21 L HN 0.037 nan 8.230 nan 0.000 0.431 22 L N -0.409 120.620 121.223 -0.322 0.000 2.042 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 22 L C 2.146 178.884 176.870 -0.221 0.000 1.076 22 L CA 1.199 55.865 54.840 -0.290 0.000 0.749 22 L CB -0.644 41.204 42.059 -0.353 0.000 0.893 22 L HN 0.285 nan 8.230 nan 0.000 0.432 23 D N -0.206 120.074 120.400 -0.200 0.000 2.221 23 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 23 D C 1.562 177.752 176.300 -0.183 0.000 0.982 23 D CA 0.926 54.838 54.000 -0.147 0.000 0.857 23 D CB -0.184 40.568 40.800 -0.080 0.000 0.934 23 D HN 0.260 nan 8.370 nan 0.000 0.475 24 N N 0.510 119.033 118.700 -0.294 0.000 2.314 24 N HA 0.006 4.746 4.740 -0.000 0.000 0.200 24 N C -0.216 175.162 175.510 -0.220 0.000 1.135 24 N CA 0.079 52.953 53.050 -0.292 0.000 0.835 24 N CB 0.492 38.684 38.487 -0.490 0.000 0.989 24 N HN 0.227 nan 8.380 nan 0.000 0.478 25 Q N 0.078 119.765 119.800 -0.188 0.000 2.487 25 Q HA -0.171 4.169 4.340 -0.000 0.000 0.279 25 Q C -0.720 175.192 176.000 -0.145 0.000 1.228 25 Q CA 0.625 56.342 55.803 -0.144 0.000 0.873 25 Q CB -1.430 27.244 28.738 -0.106 0.000 1.260 25 Q HN 0.435 nan 8.270 nan 0.000 0.471 26 L N -0.551 120.561 121.223 -0.185 0.000 2.365 26 L HA 0.510 4.850 4.340 -0.000 0.000 0.267 26 L C 0.622 177.417 176.870 -0.125 0.000 1.033 26 L CA -0.749 53.997 54.840 -0.157 0.000 0.802 26 L CB 1.542 43.479 42.059 -0.202 0.000 1.267 26 L HN -0.126 nan 8.230 nan 0.000 0.457 27 T N 2.003 116.512 114.554 -0.075 0.000 2.801 27 T HA 0.300 4.650 4.350 -0.000 0.000 0.306 27 T C -2.528 172.202 174.700 0.051 0.000 1.020 27 T CA -1.253 60.840 62.100 -0.011 0.000 0.948 27 T CB 0.755 69.660 68.868 0.062 0.000 0.962 27 T HN 0.306 nan 8.240 nan 0.000 0.465 28 P HA 0.288 nan 4.420 nan 0.000 0.276 28 P C -0.933 176.374 177.300 0.011 0.000 1.243 28 P CA -0.334 62.790 63.100 0.041 0.000 0.768 28 P CB 0.548 32.303 31.700 0.091 0.000 0.856 29 H N 1.585 120.465 119.070 -0.317 0.000 2.572 29 H HA 0.514 5.070 4.556 -0.000 0.000 0.359 29 H C -0.228 175.009 175.328 -0.152 0.000 1.134 29 H CA -0.748 55.118 56.048 -0.302 0.000 1.187 29 H CB 1.267 30.715 29.762 -0.523 0.000 1.597 29 H HN 0.247 nan 8.280 nan 0.000 0.524 30 L N 2.150 123.420 121.223 0.078 0.000 2.360 30 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 30 L C -0.756 176.242 176.870 0.213 0.000 1.057 30 L CA -0.551 54.380 54.840 0.153 0.000 0.803 30 L CB 1.599 43.726 42.059 0.113 0.000 1.207 30 L HN 0.459 nan 8.230 nan 0.000 0.445 31 V N 4.376 124.422 119.914 0.220 0.000 2.349 31 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 31 V C -0.448 175.724 176.094 0.130 0.000 1.014 31 V CA -0.640 61.773 62.300 0.188 0.000 0.826 31 V CB 1.641 33.568 31.823 0.173 0.000 1.009 31 V HN 0.465 nan 8.190 nan 0.000 0.431 32 V N 3.187 123.163 119.914 0.103 0.000 2.612 32 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 32 V C -0.092 176.027 176.094 0.042 0.000 1.046 32 V CA -0.611 61.729 62.300 0.066 0.000 0.946 32 V CB 2.183 34.040 31.823 0.057 0.000 1.003 32 V HN 0.828 nan 8.190 nan 0.000 0.459 33 D N 2.787 123.200 120.400 0.022 0.000 2.428 33 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 33 D C 0.802 177.102 176.300 0.000 0.000 1.123 33 D CA -0.369 53.637 54.000 0.011 0.000 0.869 33 D CB 1.538 42.339 40.800 0.003 0.000 1.032 33 D HN 0.400 nan 8.370 nan 0.000 0.506 34 V N 1.894 121.809 119.914 0.001 0.000 3.592 34 V HA 0.016 4.136 4.120 -0.000 0.000 0.272 34 V C 1.411 177.499 176.094 -0.010 0.000 1.228 34 V CA 0.762 63.057 62.300 -0.008 0.000 1.173 34 V CB -0.614 31.204 31.823 -0.008 0.000 0.873 34 V HN 0.372 nan 8.190 nan 0.000 0.476 35 T N 1.042 115.593 114.554 -0.006 0.000 3.035 35 T HA 0.332 4.682 4.350 -0.000 0.000 0.259 35 T C 0.839 175.535 174.700 -0.007 0.000 1.078 35 T CA 0.293 62.390 62.100 -0.006 0.000 1.132 35 T CB -0.200 68.666 68.868 -0.002 0.000 0.900 35 T HN 0.413 nan 8.240 nan 0.000 0.480 36 L N 1.999 123.216 121.223 -0.010 0.000 2.464 36 L HA 0.275 4.615 4.340 -0.000 0.000 0.264 36 L C -2.196 174.666 176.870 -0.013 0.000 1.199 36 L CA -2.072 52.761 54.840 -0.012 0.000 0.818 36 L CB -0.323 41.723 42.059 -0.020 0.000 1.102 36 L HN -0.068 nan 8.230 nan 0.000 0.473 37 P HA 0.128 nan 4.420 nan 0.000 0.271 37 P C 0.623 177.915 177.300 -0.014 0.000 1.216 37 P CA 0.422 63.517 63.100 -0.008 0.000 0.776 37 P CB 0.883 32.583 31.700 -0.001 0.000 0.881 38 G N 1.025 109.815 108.800 -0.017 0.000 2.199 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 38 G C 0.112 174.992 174.900 -0.033 0.000 0.982 38 G CA -0.102 44.984 45.100 -0.022 0.000 0.632 38 G HN 0.535 nan 8.290 nan 0.000 0.529 39 V N 1.311 121.205 119.914 -0.034 0.000 2.479 39 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 39 V C 0.570 176.633 176.094 -0.052 0.000 1.031 39 V CA 0.711 62.985 62.300 -0.043 0.000 1.038 39 V CB 1.273 33.075 31.823 -0.035 0.000 0.981 39 V HN 0.459 nan 8.190 nan 0.000 0.478 40 Q N 4.108 123.866 119.800 -0.071 0.000 2.607 40 Q HA 0.550 4.890 4.340 -0.000 0.000 0.247 40 Q C -0.706 175.220 176.000 -0.123 0.000 1.033 40 Q CA -0.302 55.450 55.803 -0.085 0.000 0.769 40 Q CB 1.939 30.626 28.738 -0.085 0.000 1.169 40 Q HN 0.768 nan 8.270 nan 0.000 0.508 41 V N -1.206 118.638 119.914 -0.118 0.000 3.102 41 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 41 V C -2.338 173.648 176.094 -0.180 0.000 1.135 41 V CA -1.989 60.206 62.300 -0.174 0.000 1.022 41 V CB 1.357 33.096 31.823 -0.139 0.000 1.056 41 V HN 0.431 nan 8.190 nan 0.000 0.436 45 Y N 1.095 121.367 120.300 -0.048 0.000 2.482 45 Y HA 0.437 4.987 4.550 -0.000 0.000 0.270 45 Y C 1.068 176.958 175.900 -0.017 0.000 1.152 45 Y CA 0.270 58.357 58.100 -0.021 0.000 1.292 45 Y CB 0.321 38.770 38.460 -0.018 0.000 1.070 45 Y HN -0.027 nan 8.280 nan 0.000 0.528 46 A N 1.516 124.387 122.820 0.086 0.000 2.483 46 A HA 0.394 4.714 4.320 -0.000 0.000 0.238 46 A C 0.232 177.837 177.584 0.035 0.000 1.070 46 A CA -0.129 51.939 52.037 0.052 0.000 0.770 46 A CB 0.090 19.102 19.000 0.020 0.000 1.008 46 A HN 0.437 nan 8.150 nan 0.000 0.497 47 R N 0.873 121.396 120.500 0.038 0.000 2.483 47 R HA 0.318 4.658 4.340 -0.000 0.000 0.303 47 R C -0.937 175.374 176.300 0.019 0.000 0.987 47 R CA -0.384 55.731 56.100 0.026 0.000 0.881 47 R CB 1.167 31.489 30.300 0.037 0.000 1.177 47 R HN 0.942 nan 8.270 nan 0.000 0.451 48 D N 2.430 122.836 120.400 0.009 0.000 2.686 48 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 48 D C 0.818 177.122 176.300 0.007 0.000 1.160 48 D CA 2.107 56.110 54.000 0.006 0.000 0.645 48 D CB -0.794 40.009 40.800 0.005 0.000 1.039 48 D HN 1.005 nan 8.370 nan 0.000 0.423 49 G N -0.905 107.900 108.800 0.008 0.000 2.195 49 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 49 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 49 G C 0.179 175.087 174.900 0.013 0.000 0.984 49 G CA 0.441 45.545 45.100 0.007 0.000 0.633 49 G HN 0.633 nan 8.290 nan 0.000 0.525 50 Q N -0.638 119.175 119.800 0.022 0.000 2.397 50 Q HA 0.763 5.103 4.340 -0.000 0.000 0.275 50 Q C -0.976 175.053 176.000 0.048 0.000 1.090 50 Q CA -0.821 55.002 55.803 0.034 0.000 0.809 50 Q CB 3.004 31.764 28.738 0.036 0.000 1.362 50 Q HN 0.389 nan 8.270 nan 0.000 0.431 51 I N 1.127 121.732 120.570 0.058 0.000 2.498 51 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 51 I C -1.316 174.865 176.117 0.107 0.000 1.032 51 I CA -1.082 60.262 61.300 0.074 0.000 1.073 51 I CB 1.646 39.670 38.000 0.040 0.000 1.251 51 I HN 0.369 nan 8.210 nan 0.000 0.426 52 V N 8.287 128.285 119.914 0.139 0.000 2.348 52 V HA 0.332 4.452 4.120 -0.000 0.000 0.270 52 V C -0.052 176.149 176.094 0.178 0.000 1.037 52 V CA -0.368 62.051 62.300 0.198 0.000 0.872 52 V CB 0.969 32.941 31.823 0.249 0.000 1.002 52 V HN 0.488 nan 8.190 nan 0.000 0.464 53 L N 4.902 126.212 121.223 0.146 0.000 2.280 53 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 53 L C 0.421 177.223 176.870 -0.113 0.000 1.023 53 L CA -0.415 54.482 54.840 0.095 0.000 0.819 53 L CB 1.322 43.489 42.059 0.181 0.000 1.212 53 L HN 0.541 nan 8.230 nan 0.000 0.420 54 N N 4.829 123.355 118.700 -0.289 0.000 2.452 54 N HA 0.091 4.831 4.740 -0.000 0.000 0.266 54 N C 0.195 175.385 175.510 -0.534 0.000 1.175 54 N CA 0.020 52.552 53.050 -0.864 0.000 0.945 54 N CB 0.934 39.014 38.487 -0.679 0.000 1.063 54 N HN 0.664 nan 8.380 nan 0.000 0.472 55 I N 0.485 120.768 120.570 -0.479 0.000 3.762 55 I HA 0.457 4.627 4.170 -0.000 0.000 0.333 55 I C 0.494 176.512 176.117 -0.166 0.000 1.566 55 I CA -0.883 60.171 61.300 -0.409 0.000 1.129 55 I CB 0.310 38.084 38.000 -0.376 0.000 1.218 55 I HN 0.270 nan 8.210 nan 0.000 0.456 56 A N 3.050 125.772 122.820 -0.164 0.000 2.466 56 A HA 0.328 4.648 4.320 -0.000 0.000 0.238 56 A C -0.915 176.640 177.584 -0.048 0.000 1.074 56 A CA -0.743 51.259 52.037 -0.059 0.000 0.774 56 A CB -0.329 18.613 19.000 -0.096 0.000 1.015 56 A HN 0.340 nan 8.150 nan 0.000 0.498 57 P HA -0.252 nan 4.420 nan 0.000 0.216 57 P C 1.188 178.464 177.300 -0.040 0.000 1.150 57 P CA 1.737 64.838 63.100 0.003 0.000 0.837 57 P CB -0.035 31.677 31.700 0.020 0.000 0.786 58 R N 0.972 121.440 120.500 -0.053 0.000 2.064 58 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 58 R C 2.421 178.673 176.300 -0.080 0.000 1.144 58 R CA 1.397 57.463 56.100 -0.057 0.000 0.932 58 R CB -1.839 28.429 30.300 -0.053 0.000 0.833 58 R HN -0.059 nan 8.270 nan 0.000 0.429 59 A N 1.166 123.923 122.820 -0.105 0.000 2.272 59 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 59 A C 0.510 177.994 177.584 -0.168 0.000 1.183 59 A CA 0.667 52.620 52.037 -0.139 0.000 0.719 59 A CB -0.203 18.701 19.000 -0.160 0.000 0.771 59 A HN 0.183 nan 8.150 nan 0.000 0.484 60 V N -2.699 117.127 119.914 -0.146 0.000 3.181 60 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 60 V C 0.207 176.277 176.094 -0.040 0.000 1.214 60 V CA -0.180 62.042 62.300 -0.131 0.000 1.053 60 V CB 2.242 33.849 31.823 -0.360 0.000 1.069 60 V HN 0.394 nan 8.190 nan 0.000 0.441 61 G N -0.064 108.764 108.800 0.047 0.000 2.620 61 G HA2 0.549 4.509 3.960 -0.000 0.000 0.301 61 G HA3 0.549 4.509 3.960 -0.000 0.000 0.301 61 G C -0.478 174.471 174.900 0.082 0.000 1.347 61 G CA -0.594 44.534 45.100 0.047 0.000 0.971 61 G HN 0.803 nan 8.290 nan 0.000 0.488 62 N N -1.057 117.671 118.700 0.047 0.000 2.727 62 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 62 N C 0.253 175.803 175.510 0.066 0.000 1.048 62 N CA 0.430 53.508 53.050 0.046 0.000 0.714 62 N CB -0.943 37.569 38.487 0.042 0.000 0.959 62 N HN 0.582 nan 8.380 nan 0.000 0.544 63 L N 0.505 121.757 121.223 0.047 0.000 2.513 63 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 63 L C 0.105 176.970 176.870 -0.008 0.000 1.187 63 L CA 0.656 55.511 54.840 0.025 0.000 0.895 63 L CB 0.273 42.276 42.059 -0.094 0.000 1.147 63 L HN 0.221 nan 8.230 nan 0.000 0.483 64 E N 6.406 126.611 120.200 0.008 0.000 2.235 64 E HA 0.273 4.623 4.350 -0.000 0.000 0.252 64 E C -0.930 175.640 176.600 -0.051 0.000 0.886 64 E CA -0.355 56.032 56.400 -0.023 0.000 0.767 64 E CB 1.549 31.246 29.700 -0.005 0.000 1.205 64 E HN 0.556 nan 8.360 nan 0.000 0.421 65 L N 3.015 124.179 121.223 -0.097 0.000 2.512 65 L HA 0.428 4.768 4.340 -0.000 0.000 0.247 65 L C 0.347 177.152 176.870 -0.109 0.000 1.204 65 L CA -0.477 54.292 54.840 -0.118 0.000 1.153 65 L CB 0.051 42.007 42.059 -0.173 0.000 1.415 65 L HN 0.509 nan 8.230 nan 0.000 0.406 66 A N 0.499 123.267 122.820 -0.086 0.000 2.272 66 A HA 0.294 4.614 4.320 -0.000 0.000 0.275 66 A C 1.017 178.533 177.584 -0.112 0.000 1.096 66 A CA -0.450 51.531 52.037 -0.093 0.000 0.822 66 A CB 0.432 19.397 19.000 -0.057 0.000 1.088 66 A HN 0.534 nan 8.150 nan 0.000 0.495 67 N N 0.664 119.290 118.700 -0.122 0.000 2.244 67 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 67 N C 1.183 176.683 175.510 -0.016 0.000 1.016 67 N CA 1.690 54.678 53.050 -0.103 0.000 0.866 67 N CB -0.205 38.231 38.487 -0.085 0.000 0.980 67 N HN 0.822 nan 8.380 nan 0.000 0.430 68 D N 0.197 120.591 120.400 -0.010 0.000 2.162 68 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 68 D C 0.415 176.714 176.300 -0.001 0.000 0.964 68 D CA 0.834 54.844 54.000 0.017 0.000 0.847 68 D CB 0.116 40.922 40.800 0.010 0.000 0.988 68 D HN 0.558 nan 8.370 nan 0.000 0.480 69 E N -1.005 119.180 120.200 -0.025 0.000 2.401 69 E HA 0.447 4.797 4.350 -0.000 0.000 0.280 69 E C -1.570 175.010 176.600 -0.033 0.000 1.039 69 E CA -1.049 55.330 56.400 -0.034 0.000 0.814 69 E CB 1.674 31.356 29.700 -0.030 0.000 1.275 69 E HN -0.167 nan 8.360 nan 0.000 0.448 70 V N 1.698 121.600 119.914 -0.021 0.000 2.406 70 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 70 V C -0.075 176.046 176.094 0.046 0.000 1.043 70 V CA -0.269 62.042 62.300 0.020 0.000 0.915 70 V CB 0.637 32.493 31.823 0.056 0.000 0.988 70 V HN 0.534 nan 8.190 nan 0.000 0.466 71 R N 4.729 125.268 120.500 0.065 0.000 2.807 71 R HA 0.872 5.212 4.340 -0.000 0.000 0.276 71 R C -1.245 175.154 176.300 0.165 0.000 0.979 71 R CA -0.572 55.538 56.100 0.017 0.000 0.928 71 R CB 2.525 32.813 30.300 -0.019 0.000 1.191 71 R HN 0.709 nan 8.270 nan 0.000 0.471 72 F N -1.676 118.261 119.950 -0.021 0.000 2.793 72 F HA 0.404 4.931 4.527 -0.000 0.000 0.316 72 F C -2.017 173.785 175.800 0.004 0.000 1.147 72 F CA -1.315 56.673 58.000 -0.020 0.000 0.930 72 F CB 1.035 40.015 39.000 -0.033 0.000 1.277 72 F HN 0.245 nan 8.300 nan 0.000 0.443 73 N N 1.451 120.286 118.700 0.226 0.000 2.417 73 N HA 0.870 5.610 4.740 -0.000 0.000 0.300 73 N C -1.110 174.523 175.510 0.206 0.000 1.102 73 N CA -0.332 52.782 53.050 0.107 0.000 0.886 73 N CB 2.063 40.580 38.487 0.050 0.000 1.203 73 N HN 1.138 nan 8.380 nan 0.000 0.496 74 A N 0.748 123.619 122.820 0.084 0.000 2.586 74 A HA 0.507 4.827 4.320 -0.000 0.000 0.291 74 A C -1.227 176.211 177.584 -0.243 0.000 1.062 74 A CA -0.752 51.232 52.037 -0.088 0.000 0.666 74 A CB 1.439 20.374 19.000 -0.109 0.000 1.281 74 A HN 0.599 nan 8.150 nan 0.000 0.421 75 R N 0.591 120.865 120.500 -0.376 0.000 2.255 75 R HA 0.649 4.989 4.340 -0.000 0.000 0.326 75 R C -1.911 174.102 176.300 -0.478 0.000 0.986 75 R CA -0.283 55.653 56.100 -0.273 0.000 0.847 75 R CB 0.438 30.652 30.300 -0.144 0.000 1.111 75 R HN 0.523 nan 8.270 nan 0.000 0.452 76 F N 2.886 122.837 119.950 0.002 0.000 2.382 76 F HA 0.346 4.873 4.527 -0.000 0.000 0.361 76 F C 0.909 176.768 175.800 0.098 0.000 1.109 76 F CA -0.318 57.678 58.000 -0.006 0.000 1.031 76 F CB 2.274 41.253 39.000 -0.036 0.000 1.234 76 F HN 0.879 nan 8.300 nan 0.000 0.445 77 G N 1.696 110.641 108.800 0.242 0.000 2.248 77 G HA2 0.100 4.060 3.960 -0.000 0.000 0.252 77 G HA3 0.100 4.060 3.960 -0.000 0.000 0.252 77 G C 1.003 175.974 174.900 0.118 0.000 1.085 77 G CA 0.162 45.390 45.100 0.213 0.000 0.845 77 G HN 1.639 nan 8.290 nan 0.000 0.494 78 G N -1.049 107.792 108.800 0.068 0.000 2.220 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 78 G C 0.639 175.560 174.900 0.036 0.000 0.977 78 G CA 0.954 46.077 45.100 0.038 0.000 0.634 78 G HN 1.986 nan 8.290 nan 0.000 0.539 79 I N 2.697 123.303 120.570 0.060 0.000 2.378 79 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 79 I C -2.047 174.103 176.117 0.055 0.000 0.992 79 I CA -3.017 58.318 61.300 0.057 0.000 1.154 79 I CB 1.980 40.025 38.000 0.075 0.000 1.315 79 I HN -0.096 nan 8.210 nan 0.000 0.448 80 P HA 0.143 nan 4.420 nan 0.000 0.267 80 P C -1.192 176.138 177.300 0.049 0.000 1.209 80 P CA -0.045 63.067 63.100 0.019 0.000 0.763 80 P CB 0.815 32.518 31.700 0.006 0.000 0.816 81 R N 2.099 122.645 120.500 0.077 0.000 2.807 81 R HA 0.377 4.717 4.340 -0.000 0.000 0.276 81 R C -0.374 175.952 176.300 0.044 0.000 0.979 81 R CA -0.617 55.544 56.100 0.102 0.000 0.928 81 R CB 1.727 32.175 30.300 0.247 0.000 1.191 81 R HN 0.403 nan 8.270 nan 0.000 0.471 82 Q N 1.520 121.310 119.800 -0.017 0.000 2.307 82 Q HA 0.450 4.790 4.340 -0.000 0.000 0.262 82 Q C -0.989 174.898 176.000 -0.188 0.000 0.961 82 Q CA -0.818 54.927 55.803 -0.096 0.000 0.882 82 Q CB 2.197 30.891 28.738 -0.073 0.000 1.264 82 Q HN 0.304 nan 8.270 nan 0.000 0.446 83 V N 1.695 121.361 119.914 -0.413 0.000 2.532 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 83 V C -0.235 175.600 176.094 -0.432 0.000 1.041 83 V CA -0.437 61.528 62.300 -0.559 0.000 0.926 83 V CB 1.789 32.874 31.823 -1.231 0.000 0.992 83 V HN 0.702 nan 8.190 nan 0.000 0.457 84 S N 3.233 118.777 115.700 -0.260 0.000 2.689 84 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 84 S C -1.343 173.197 174.600 -0.100 0.000 1.176 84 S CA -0.404 57.705 58.200 -0.152 0.000 1.014 84 S CB 1.301 64.435 63.200 -0.110 0.000 1.071 84 S HN 0.479 nan 8.310 nan 0.000 0.478 85 V N 7.460 127.336 119.914 -0.064 0.000 2.409 85 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 85 V C -2.224 173.842 176.094 -0.047 0.000 1.017 85 V CA -1.860 60.414 62.300 -0.042 0.000 0.841 85 V CB 1.722 33.541 31.823 -0.007 0.000 1.003 85 V HN 0.730 nan 8.190 nan 0.000 0.426 86 P HA 0.048 nan 4.420 nan 0.000 0.264 86 P C 1.041 178.268 177.300 -0.122 0.000 1.193 86 P CA -0.111 62.952 63.100 -0.061 0.000 0.763 86 P CB 1.170 32.844 31.700 -0.045 0.000 0.810 87 L N 3.213 124.354 121.223 -0.136 0.000 2.211 87 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 87 L C 2.440 178.970 176.870 -0.565 0.000 1.092 87 L CA 2.462 57.147 54.840 -0.260 0.000 0.767 87 L CB -1.858 40.114 42.059 -0.145 0.000 0.894 87 L HN 0.426 nan 8.230 nan 0.000 0.437 88 A N -0.702 121.740 122.820 -0.629 0.000 2.019 88 A HA -0.071 4.248 4.320 -0.000 0.000 0.219 88 A C 2.214 179.580 177.584 -0.364 0.000 1.164 88 A CA 1.540 53.115 52.037 -0.769 0.000 0.644 88 A CB -0.386 18.434 19.000 -0.300 0.000 0.805 88 A HN 0.422 nan 8.150 nan 0.000 0.449 89 A N -0.831 121.860 122.820 -0.216 0.000 2.275 89 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 89 A C 0.465 178.014 177.584 -0.058 0.000 1.201 89 A CA 0.013 51.987 52.037 -0.105 0.000 0.843 89 A CB -0.114 18.848 19.000 -0.063 0.000 0.873 89 A HN 0.208 nan 8.150 nan 0.000 0.492 90 V N 1.934 121.799 119.914 -0.081 0.000 2.389 90 V HA 0.087 4.207 4.120 -0.000 0.000 0.264 90 V C 1.153 177.335 176.094 0.146 0.000 1.049 90 V CA -0.339 61.980 62.300 0.032 0.000 0.932 90 V CB 0.901 32.724 31.823 -0.000 0.000 1.011 90 V HN 0.340 nan 8.190 nan 0.000 0.475 91 L N 4.076 125.396 121.223 0.162 0.000 2.102 91 L HA 0.415 4.755 4.340 -0.000 0.000 0.202 91 L C 0.972 177.942 176.870 0.167 0.000 1.076 91 L CA 1.605 56.538 54.840 0.156 0.000 0.761 91 L CB -0.849 41.253 42.059 0.072 0.000 0.921 91 L HN 0.815 nan 8.230 nan 0.000 0.444 92 A N -1.370 121.532 122.820 0.137 0.000 2.586 92 A HA 0.619 4.939 4.320 -0.000 0.000 0.290 92 A C -1.505 176.125 177.584 0.077 0.000 1.086 92 A CA -0.381 51.587 52.037 -0.116 0.000 0.665 92 A CB 1.441 20.352 19.000 -0.149 0.000 1.279 92 A HN -0.033 nan 8.150 nan 0.000 0.423 93 I N 0.415 120.953 120.570 -0.053 0.000 2.647 93 I HA 0.852 5.022 4.170 -0.000 0.000 0.295 93 I C -1.500 174.742 176.117 0.208 0.000 1.078 93 I CA -0.872 60.516 61.300 0.148 0.000 1.048 93 I CB 2.058 40.186 38.000 0.214 0.000 1.239 93 I HN 1.049 nan 8.210 nan 0.000 0.421 94 Y N 4.833 125.185 120.300 0.087 0.000 2.677 94 Y HA 0.767 5.317 4.550 -0.000 0.000 0.334 94 Y C -1.456 174.501 175.900 0.094 0.000 1.196 94 Y CA -1.201 56.946 58.100 0.078 0.000 1.059 94 Y CB 0.639 39.108 38.460 0.016 0.000 1.315 94 Y HN 0.615 nan 8.280 nan 0.000 0.455 95 A N 3.198 126.071 122.820 0.088 0.000 2.309 95 A HA 0.421 4.741 4.320 -0.000 0.000 0.290 95 A C 1.150 178.708 177.584 -0.044 0.000 1.206 95 A CA -0.353 51.657 52.037 -0.045 0.000 0.850 95 A CB 0.656 19.641 19.000 -0.024 0.000 1.118 95 A HN 0.985 nan 8.150 nan 0.000 0.523 96 R N 1.617 121.964 120.500 -0.255 0.000 2.127 96 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 96 R C 1.456 177.723 176.300 -0.055 0.000 1.134 96 R CA 1.954 57.906 56.100 -0.247 0.000 0.975 96 R CB 0.061 30.051 30.300 -0.516 0.000 0.865 96 R HN 0.895 nan 8.270 nan 0.000 0.447 97 E N 0.340 120.511 120.200 -0.048 0.000 2.285 97 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 97 E C 0.223 176.823 176.600 0.000 0.000 0.997 97 E CA 1.163 57.548 56.400 -0.025 0.000 0.845 97 E CB -0.085 29.592 29.700 -0.038 0.000 0.782 97 E HN 0.600 nan 8.360 nan 0.000 0.491 98 N N -1.302 117.413 118.700 0.024 0.000 2.110 98 N HA 0.133 4.873 4.740 -0.000 0.000 0.230 98 N C 0.989 176.543 175.510 0.073 0.000 1.353 98 N CA 0.257 53.328 53.050 0.035 0.000 0.807 98 N CB 0.379 38.876 38.487 0.017 0.000 1.244 98 N HN 0.135 nan 8.380 nan 0.000 0.504 99 G N -0.326 108.554 108.800 0.134 0.000 2.180 99 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.263 99 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.263 99 G C 0.419 175.424 174.900 0.174 0.000 0.989 99 G CA 0.390 45.585 45.100 0.158 0.000 0.692 99 G HN 0.957 nan 8.290 nan 0.000 0.526 100 A N -0.538 122.394 122.820 0.187 0.000 2.440 100 A HA 0.832 5.152 4.320 -0.000 0.000 0.251 100 A C 1.193 178.989 177.584 0.353 0.000 1.089 100 A CA 1.376 53.567 52.037 0.257 0.000 0.779 100 A CB 0.737 19.868 19.000 0.218 0.000 1.022 100 A HN 2.262 nan 8.150 nan 0.000 0.492 101 G N -0.561 108.480 108.800 0.402 0.000 2.491 101 G HA2 0.543 4.503 3.960 -0.000 0.000 0.183 101 G HA3 0.543 4.503 3.960 -0.000 0.000 0.183 101 G C -0.301 174.555 174.900 -0.074 0.000 1.221 101 G CA 0.726 46.005 45.100 0.297 0.000 0.996 101 G HN 1.866 nan 8.290 nan 0.000 0.474 105 E N 3.697 124.030 120.200 0.221 0.000 2.373 105 E HA 0.239 4.589 4.350 -0.000 0.000 0.267 105 E C -2.244 174.457 176.600 0.169 0.000 1.032 105 E CA -1.390 55.097 56.400 0.145 0.000 0.889 105 E CB 0.528 30.299 29.700 0.119 0.000 0.984 105 E HN 0.190 nan 8.360 nan 0.000 0.425 106 P HA 0.114 nan 4.420 nan 0.000 0.271 106 P C -0.653 176.738 177.300 0.151 0.000 1.218 106 P CA 0.110 63.299 63.100 0.148 0.000 0.780 106 P CB 1.063 32.824 31.700 0.102 0.000 0.901 107 E N 0.395 120.718 120.200 0.206 0.000 2.312 107 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 107 E C 0.826 177.444 176.600 0.029 0.000 0.894 107 E CA -0.947 55.513 56.400 0.100 0.000 0.773 107 E CB 2.071 31.806 29.700 0.058 0.000 1.241 107 E HN 0.353 nan 8.360 nan 0.000 0.432 108 A N 2.137 124.939 122.820 -0.031 0.000 1.859 108 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 108 A C 2.137 179.664 177.584 -0.096 0.000 1.209 108 A CA 2.553 54.564 52.037 -0.044 0.000 0.639 108 A CB -1.146 17.825 19.000 -0.049 0.000 0.835 108 A HN 0.736 nan 8.150 nan 0.000 0.450 109 A N -2.040 120.643 122.820 -0.229 0.000 2.159 109 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 109 A C 1.632 179.048 177.584 -0.280 0.000 1.163 109 A CA 1.663 53.508 52.037 -0.321 0.000 0.664 109 A CB -0.896 17.803 19.000 -0.501 0.000 0.803 109 A HN 0.752 nan 8.150 nan 0.000 0.470 110 Y N -0.484 119.821 120.300 0.009 0.000 2.607 110 Y HA 0.159 4.708 4.550 -0.000 0.000 0.266 110 Y C 0.161 176.066 175.900 0.009 0.000 1.178 110 Y CA -1.136 56.968 58.100 0.008 0.000 1.226 110 Y CB 0.181 38.646 38.460 0.009 0.000 1.144 110 Y HN 0.216 nan 8.280 nan 0.000 0.528 111 D N 0.000 120.471 120.400 0.118 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.047 54.000 0.078 0.000 0.868 111 D CB 0.000 40.828 40.800 0.046 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683