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 3o3b_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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.611 32.600 0.017 0.000 1.302 1 I N 3.953 124.515 120.570 -0.014 0.000 2.826 1 I HA -0.101 4.072 4.170 0.005 0.000 0.295 1 I C -0.114 176.041 176.117 0.063 0.000 1.213 1 I CA 1.142 62.433 61.300 -0.015 0.000 1.436 1 I CB 0.302 38.231 38.000 -0.118 0.000 1.348 1 I HN 0.539 nan 8.210 nan 0.000 0.570 2 Q N 7.078 126.935 119.800 0.095 0.000 2.323 2 Q HA 0.574 4.917 4.340 0.005 0.000 0.271 2 Q C -1.090 175.024 176.000 0.190 0.000 1.048 2 Q CA -0.909 55.004 55.803 0.184 0.000 0.792 2 Q CB 2.737 31.569 28.738 0.156 0.000 1.280 2 Q HN 0.540 nan 8.270 nan 0.000 0.441 3 R N 0.955 121.620 120.500 0.275 0.000 2.599 3 R HA 0.495 4.838 4.340 0.005 0.000 0.295 3 R C -0.794 175.620 176.300 0.189 0.000 0.963 3 R CA -0.633 55.590 56.100 0.204 0.000 0.883 3 R CB 2.062 32.474 30.300 0.188 0.000 1.171 3 R HN 0.473 nan 8.270 nan 0.000 0.450 4 T N 4.593 119.217 114.554 0.116 0.000 2.897 4 T HA 0.215 4.568 4.350 0.005 0.000 0.294 4 T C -2.163 172.544 174.700 0.010 0.000 1.004 4 T CA -1.300 60.830 62.100 0.050 0.000 1.106 4 T CB 0.928 69.831 68.868 0.058 0.000 0.949 4 T HN 0.331 nan 8.240 nan 0.000 0.520 5 P HA 0.251 nan 4.420 nan 0.000 0.271 5 P C -0.712 176.587 177.300 -0.002 0.000 1.216 5 P CA -0.560 62.511 63.100 -0.048 0.000 0.771 5 P CB 0.599 32.108 31.700 -0.320 0.000 0.864 6 K N 3.316 123.744 120.400 0.046 0.000 2.248 6 K HA 0.461 4.785 4.320 0.005 0.000 0.281 6 K C -0.086 176.535 176.600 0.036 0.000 1.054 6 K CA -0.330 55.983 56.287 0.043 0.000 0.903 6 K CB 0.099 32.635 32.500 0.060 0.000 1.077 6 K HN 0.402 nan 8.250 nan 0.000 0.474 7 I N 3.117 123.714 120.570 0.046 0.000 2.406 7 I HA 0.287 4.460 4.170 0.005 0.000 0.290 7 I C -0.243 175.953 176.117 0.131 0.000 0.999 7 I CA -0.608 60.731 61.300 0.064 0.000 1.124 7 I CB 1.573 39.589 38.000 0.025 0.000 1.289 7 I HN 0.291 nan 8.210 nan 0.000 0.441 8 Q N 5.546 125.481 119.800 0.226 0.000 2.337 8 Q HA 0.695 5.038 4.340 0.005 0.000 0.270 8 Q C -1.395 174.874 176.000 0.448 0.000 1.043 8 Q CA -0.902 55.084 55.803 0.304 0.000 0.794 8 Q CB 3.442 32.348 28.738 0.280 0.000 1.281 8 Q HN 0.406 nan 8.270 nan 0.000 0.446 9 V N 3.026 123.192 119.914 0.420 0.000 2.540 9 V HA 0.687 4.810 4.120 0.005 0.000 0.302 9 V C -1.106 175.308 176.094 0.534 0.000 1.035 9 V CA -0.812 61.697 62.300 0.349 0.000 0.873 9 V CB 0.765 32.740 31.823 0.253 0.000 0.992 9 V HN 0.790 nan 8.190 nan 0.000 0.428 10 Y N 1.184 121.573 120.300 0.149 0.000 2.687 10 Y HA 0.697 5.250 4.550 0.006 0.000 0.338 10 Y C -0.435 175.487 175.900 0.038 0.000 1.189 10 Y CA -1.216 57.040 58.100 0.260 0.000 1.097 10 Y CB 0.738 39.321 38.460 0.205 0.000 1.342 10 Y HN 0.614 nan 8.280 nan 0.000 0.461 11 S N 1.544 117.431 115.700 0.312 0.000 2.585 11 S HA 0.421 4.894 4.470 0.005 0.000 0.277 11 S C 0.894 175.603 174.600 0.181 0.000 1.241 11 S CA -0.414 57.875 58.200 0.148 0.000 1.041 11 S CB 2.094 65.517 63.200 0.372 0.000 0.987 11 S HN 1.053 nan 8.310 nan 0.000 0.512 12 R N 0.920 121.447 120.500 0.044 0.000 2.083 12 R HA -0.101 4.242 4.340 0.005 0.000 0.237 12 R C 0.121 176.290 176.300 -0.219 0.000 1.137 12 R CA 1.409 57.428 56.100 -0.136 0.000 0.951 12 R CB -0.179 29.919 30.300 -0.337 0.000 0.851 12 R HN 0.791 nan 8.270 nan 0.000 0.434 13 H N -0.703 118.473 119.070 0.177 0.000 2.670 13 H HA 0.343 4.903 4.556 0.005 0.000 0.361 13 H C -2.334 173.096 175.328 0.170 0.000 1.169 13 H CA -2.914 53.219 56.048 0.142 0.000 1.198 13 H CB 1.184 31.013 29.762 0.111 0.000 1.700 13 H HN 0.027 nan 8.280 nan 0.000 0.542 14 P HA 0.003 nan 4.420 nan 0.000 0.261 14 P C -0.505 176.926 177.300 0.219 0.000 1.173 14 P CA 0.167 63.397 63.100 0.216 0.000 0.760 14 P CB 0.224 32.011 31.700 0.145 0.000 0.783 15 A N 3.214 126.194 122.820 0.266 0.000 2.425 15 A HA 0.328 4.651 4.320 0.005 0.000 0.249 15 A C 0.204 177.873 177.584 0.142 0.000 1.084 15 A CA -0.004 52.186 52.037 0.256 0.000 0.781 15 A CB -0.001 19.294 19.000 0.491 0.000 1.019 15 A HN 0.599 nan 8.150 nan 0.000 0.490 16 E N 2.358 122.603 120.200 0.074 0.000 2.274 16 E HA 0.183 4.537 4.350 0.005 0.000 0.269 16 E C -1.183 175.422 176.600 0.008 0.000 0.891 16 E CA -0.836 55.589 56.400 0.040 0.000 0.784 16 E CB 0.814 30.527 29.700 0.023 0.000 1.225 16 E HN 0.712 nan 8.360 nan 0.000 0.412 17 N N 2.160 120.872 118.700 0.021 0.000 2.412 17 N HA 0.107 4.850 4.740 0.005 0.000 0.258 17 N C 0.906 176.407 175.510 -0.016 0.000 1.236 17 N CA 1.769 54.824 53.050 0.009 0.000 0.882 17 N CB 1.019 39.523 38.487 0.028 0.000 1.066 17 N HN 0.896 nan 8.380 nan 0.000 0.465 18 G N 1.137 109.914 108.800 -0.039 0.000 2.199 18 G HA2 -0.297 3.666 3.960 0.005 0.000 0.254 18 G HA3 -0.297 3.666 3.960 0.005 0.000 0.254 18 G C 0.232 175.098 174.900 -0.057 0.000 0.982 18 G CA 0.326 45.403 45.100 -0.039 0.000 0.632 18 G HN 0.629 nan 8.290 nan 0.000 0.529 19 K N 1.576 121.931 120.400 -0.075 0.000 2.213 19 K HA 0.569 4.892 4.320 0.005 0.000 0.270 19 K C 1.020 177.542 176.600 -0.130 0.000 1.002 19 K CA 0.149 56.390 56.287 -0.077 0.000 0.868 19 K CB 0.820 33.291 32.500 -0.049 0.000 1.093 19 K HN 0.430 nan 8.250 nan 0.000 0.454 20 S N 3.486 119.122 115.700 -0.108 0.000 2.573 20 S HA 0.165 4.638 4.470 0.005 0.000 0.277 20 S C 0.013 174.560 174.600 -0.088 0.000 1.346 20 S CA -0.267 57.849 58.200 -0.139 0.000 1.034 20 S CB 0.708 63.849 63.200 -0.099 0.000 0.879 20 S HN 0.813 nan 8.310 nan 0.000 0.528 21 N N 0.055 118.686 118.700 -0.114 0.000 3.378 21 N HA 0.498 5.241 4.740 0.005 0.000 0.294 21 N C -2.232 173.356 175.510 0.130 0.000 1.544 21 N CA -0.650 52.462 53.050 0.104 0.000 0.872 21 N CB 0.957 39.423 38.487 -0.035 0.000 1.670 21 N HN 0.613 nan 8.380 nan 0.000 0.551 22 F N 0.919 121.004 119.950 0.226 0.000 2.547 22 F HA 0.497 5.027 4.527 0.005 0.000 0.316 22 F C -0.195 175.553 175.800 -0.087 0.000 1.121 22 F CA -0.707 57.363 58.000 0.116 0.000 0.911 22 F CB 1.608 40.607 39.000 -0.002 0.000 1.179 22 F HN 0.239 nan 8.300 nan 0.000 0.443 23 L N 5.081 126.056 121.223 -0.414 0.000 2.276 23 L HA 0.522 4.865 4.340 0.005 0.000 0.286 23 L C -0.897 175.681 176.870 -0.487 0.000 1.061 23 L CA -0.105 54.162 54.840 -0.954 0.000 0.807 23 L CB 0.306 41.300 42.059 -1.776 0.000 1.177 23 L HN 0.461 nan 8.230 nan 0.000 0.429 24 N N 3.472 121.834 118.700 -0.563 0.000 2.314 24 N HA 0.444 5.187 4.740 0.005 0.000 0.304 24 N C -1.518 173.763 175.510 -0.381 0.000 1.073 24 N CA -0.342 52.423 53.050 -0.476 0.000 0.822 24 N CB 1.950 39.853 38.487 -0.973 0.000 1.280 24 N HN 0.638 nan 8.380 nan 0.000 0.489 25 c N 3.214 121.785 118.600 -0.048 0.000 2.344 25 c HA 0.468 5.041 4.570 0.005 0.000 0.326 25 c C -1.135 173.154 174.090 0.331 0.000 1.201 25 c CA -0.713 55.685 56.329 0.116 0.000 1.410 25 c CB -1.168 41.376 42.510 0.057 0.000 2.070 25 c HN 0.665 nan 8.230 nan 0.000 0.445 26 Y N 6.401 126.874 120.300 0.289 0.000 2.331 26 Y HA 0.614 5.166 4.550 0.004 0.000 0.338 26 Y C -0.187 175.875 175.900 0.270 0.000 0.976 26 Y CA -0.672 57.627 58.100 0.332 0.000 1.137 26 Y CB 1.451 40.157 38.460 0.409 0.000 1.172 26 Y HN 0.670 nan 8.280 nan 0.000 0.478 27 V N 3.559 123.412 119.914 -0.101 0.000 2.448 27 V HA 0.902 5.025 4.120 0.005 0.000 0.295 27 V C -0.559 175.499 176.094 -0.059 0.000 1.025 27 V CA -0.423 61.820 62.300 -0.095 0.000 0.859 27 V CB 0.780 32.524 31.823 -0.132 0.000 0.988 27 V HN 0.819 nan 8.190 nan 0.000 0.431 28 S N 2.034 117.733 115.700 -0.002 0.000 2.627 28 S HA 0.883 5.356 4.470 0.005 0.000 0.283 28 S C 0.666 175.385 174.600 0.199 0.000 1.127 28 S CA -0.081 58.147 58.200 0.046 0.000 0.863 28 S CB 1.428 64.522 63.200 -0.176 0.000 1.121 28 S HN 2.638 nan 8.310 nan 0.000 0.479 29 G N 0.375 109.249 108.800 0.123 0.000 2.153 29 G HA2 -0.189 3.774 3.960 0.005 0.000 0.252 29 G HA3 -0.189 3.774 3.960 0.005 0.000 0.252 29 G C -0.251 174.737 174.900 0.148 0.000 0.994 29 G CA 0.557 45.720 45.100 0.104 0.000 0.698 29 G HN 1.573 nan 8.290 nan 0.000 0.521 30 F N -0.777 119.224 119.950 0.085 0.000 2.440 30 F HA 0.916 5.445 4.527 0.004 0.000 0.328 30 F C 0.086 176.060 175.800 0.289 0.000 1.070 30 F CA -2.001 56.023 58.000 0.041 0.000 1.011 30 F CB 1.435 40.285 39.000 -0.248 0.000 1.226 30 F HN 0.178 nan 8.300 nan 0.000 0.491 31 H N 1.284 120.597 119.070 0.405 0.000 3.129 31 H HA 0.296 4.855 4.556 0.005 0.000 0.342 31 H C -3.016 172.603 175.328 0.485 0.000 1.092 31 H CA -1.450 54.860 56.048 0.437 0.000 1.310 31 H CB 3.000 32.885 29.762 0.205 0.000 1.932 31 H HN 0.484 nan 8.280 nan 0.000 0.507 32 P HA -0.009 nan 4.420 nan 0.000 0.274 32 P C 0.700 178.100 177.300 0.168 0.000 1.264 32 P CA -0.022 63.166 63.100 0.147 0.000 0.795 32 P CB 0.840 32.597 31.700 0.094 0.000 1.064 33 S N -2.417 113.120 115.700 -0.270 0.000 2.489 33 S HA -0.067 4.406 4.470 0.005 0.000 0.228 33 S C 0.674 175.273 174.600 -0.001 0.000 0.995 33 S CA 0.285 58.210 58.200 -0.458 0.000 0.934 33 S CB -0.877 61.556 63.200 -1.279 0.000 0.771 33 S HN 0.457 nan 8.310 nan 0.000 0.522 34 D N 1.239 121.630 120.400 -0.014 0.000 2.401 34 D HA 0.438 5.081 4.640 0.005 0.000 0.254 34 D C -0.620 175.698 176.300 0.030 0.000 1.192 34 D CA 0.144 54.130 54.000 -0.023 0.000 0.885 34 D CB 0.172 40.930 40.800 -0.069 0.000 1.147 34 D HN 0.444 nan 8.370 nan 0.000 0.478 35 I N 2.052 122.617 120.570 -0.008 0.000 2.841 35 I HA 0.264 4.437 4.170 0.005 0.000 0.298 35 I C -1.350 174.696 176.117 -0.120 0.000 1.304 35 I CA -0.655 60.603 61.300 -0.070 0.000 1.019 35 I CB 1.748 39.581 38.000 -0.277 0.000 1.282 35 I HN 0.293 nan 8.210 nan 0.000 0.432 36 E N 5.951 126.062 120.200 -0.149 0.000 2.158 36 E HA 0.584 4.937 4.350 0.005 0.000 0.271 36 E C -1.491 174.945 176.600 -0.274 0.000 0.911 36 E CA -0.753 55.545 56.400 -0.169 0.000 0.767 36 E CB 2.717 32.347 29.700 -0.116 0.000 1.120 36 E HN 0.251 nan 8.360 nan 0.000 0.405 37 V N 3.603 123.261 119.914 -0.427 0.000 2.577 37 V HA 0.321 4.444 4.120 0.005 0.000 0.303 37 V C -0.655 175.133 176.094 -0.510 0.000 1.042 37 V CA -0.823 61.102 62.300 -0.624 0.000 0.872 37 V CB 1.927 32.986 31.823 -1.274 0.000 0.998 37 V HN 0.689 nan 8.190 nan 0.000 0.423 38 D N 3.803 124.026 120.400 -0.294 0.000 2.575 38 D HA 0.587 5.230 4.640 0.005 0.000 0.236 38 D C -0.878 175.349 176.300 -0.123 0.000 1.075 38 D CA -0.408 53.489 54.000 -0.171 0.000 0.860 38 D CB 3.183 43.924 40.800 -0.099 0.000 1.475 38 D HN 0.289 nan 8.370 nan 0.000 0.474 39 L N 1.681 122.862 121.223 -0.070 0.000 2.309 39 L HA 0.462 4.805 4.340 0.005 0.000 0.282 39 L C -0.379 176.489 176.870 -0.003 0.000 1.036 39 L CA -0.643 54.172 54.840 -0.041 0.000 0.806 39 L CB 1.128 43.154 42.059 -0.055 0.000 1.220 39 L HN 0.120 nan 8.230 nan 0.000 0.429 40 L N 3.751 124.991 121.223 0.028 0.000 2.329 40 L HA 0.554 4.897 4.340 0.005 0.000 0.279 40 L C -0.348 176.556 176.870 0.057 0.000 1.014 40 L CA -0.666 54.192 54.840 0.030 0.000 0.814 40 L CB 1.820 43.885 42.059 0.009 0.000 1.257 40 L HN 0.503 nan 8.230 nan 0.000 0.424 41 K N 3.275 123.672 120.400 -0.005 0.000 2.394 41 K HA 0.276 4.600 4.320 0.005 0.000 0.260 41 K C -0.401 176.108 176.600 -0.152 0.000 0.967 41 K CA -0.501 55.686 56.287 -0.166 0.000 0.855 41 K CB 0.730 33.196 32.500 -0.056 0.000 1.101 41 K HN 0.650 nan 8.250 nan 0.000 0.433 42 N N 3.175 121.754 118.700 -0.201 0.000 2.721 42 N HA -0.213 4.530 4.740 0.005 0.000 0.249 42 N C 0.485 175.959 175.510 -0.060 0.000 1.072 42 N CA 1.516 54.498 53.050 -0.113 0.000 0.710 42 N CB -1.369 37.059 38.487 -0.099 0.000 0.993 42 N HN 1.107 nan 8.380 nan 0.000 0.547 43 G N -1.182 107.590 108.800 -0.046 0.000 2.148 43 G HA2 -0.330 3.633 3.960 0.005 0.000 0.254 43 G HA3 -0.330 3.633 3.960 0.005 0.000 0.254 43 G C -0.193 174.694 174.900 -0.021 0.000 0.981 43 G CA 0.828 45.913 45.100 -0.024 0.000 0.670 43 G HN 0.611 nan 8.290 nan 0.000 0.528 44 E N -0.472 119.714 120.200 -0.024 0.000 2.207 44 E HA 0.513 4.866 4.350 0.005 0.000 0.270 44 E C 0.405 177.000 176.600 -0.008 0.000 0.927 44 E CA -1.064 55.327 56.400 -0.015 0.000 0.799 44 E CB 1.439 31.131 29.700 -0.013 0.000 1.172 44 E HN 0.287 nan 8.360 nan 0.000 0.404 45 R N 2.637 123.132 120.500 -0.008 0.000 2.484 45 R HA 0.083 4.426 4.340 0.005 0.000 0.293 45 R C -0.464 175.838 176.300 0.004 0.000 1.023 45 R CA 0.008 56.105 56.100 -0.006 0.000 1.037 45 R CB 0.186 30.480 30.300 -0.011 0.000 0.951 45 R HN 0.490 nan 8.270 nan 0.000 0.418 46 I N 4.658 125.234 120.570 0.010 0.000 2.416 46 I HA 0.003 4.176 4.170 0.005 0.000 0.288 46 I C 1.200 177.321 176.117 0.007 0.000 1.051 46 I CA 0.078 61.388 61.300 0.017 0.000 1.375 46 I CB 1.543 39.558 38.000 0.025 0.000 1.407 46 I HN 0.743 nan 8.210 nan 0.000 0.516 47 E N 4.887 125.090 120.200 0.006 0.000 2.122 47 E HA -0.059 4.294 4.350 0.005 0.000 0.190 47 E C 0.410 177.009 176.600 -0.002 0.000 0.977 47 E CA 0.671 57.073 56.400 0.004 0.000 0.820 47 E CB 0.251 29.953 29.700 0.003 0.000 0.770 47 E HN 0.475 nan 8.360 nan 0.000 0.462 48 K N 1.418 121.811 120.400 -0.011 0.000 2.765 48 K HA 0.239 4.562 4.320 0.005 0.000 0.246 48 K C -0.563 176.006 176.600 -0.052 0.000 1.254 48 K CA -0.101 56.171 56.287 -0.025 0.000 1.219 48 K CB 0.540 33.027 32.500 -0.021 0.000 1.747 48 K HN -0.154 nan 8.250 nan 0.000 0.372 49 V N 1.603 121.490 119.914 -0.045 0.000 2.370 49 V HA 0.219 4.342 4.120 0.005 0.000 0.283 49 V C 0.105 176.115 176.094 -0.141 0.000 1.023 49 V CA -0.712 61.546 62.300 -0.071 0.000 0.857 49 V CB 1.431 33.270 31.823 0.027 0.000 0.985 49 V HN 0.476 nan 8.190 nan 0.000 0.443 50 E N 2.871 122.822 120.200 -0.415 0.000 2.250 50 E HA 0.618 4.971 4.350 0.005 0.000 0.265 50 E C -0.940 175.310 176.600 -0.583 0.000 1.033 50 E CA -0.594 55.460 56.400 -0.575 0.000 0.888 50 E CB 1.452 30.677 29.700 -0.792 0.000 1.151 50 E HN 0.950 nan 8.360 nan 0.000 0.412 51 H N -2.288 116.515 119.070 -0.445 0.000 2.946 51 H HA 0.480 5.039 4.556 0.005 0.000 0.365 51 H C -0.655 174.621 175.328 -0.087 0.000 1.197 51 H CA -1.115 54.674 56.048 -0.433 0.000 1.131 51 H CB 0.863 29.965 29.762 -1.100 0.000 1.849 51 H HN 0.416 nan 8.280 nan 0.000 0.555 52 S N 0.505 116.301 115.700 0.161 0.000 2.596 52 S HA 0.103 4.576 4.470 0.005 0.000 0.260 52 S C -0.280 174.413 174.600 0.156 0.000 1.336 52 S CA -0.679 57.617 58.200 0.160 0.000 0.993 52 S CB 0.384 63.712 63.200 0.213 0.000 0.923 52 S HN 0.683 nan 8.310 nan 0.000 0.567 53 D N 0.809 121.266 120.400 0.095 0.000 2.256 53 D HA 0.231 4.874 4.640 0.005 0.000 0.250 53 D C -0.001 176.335 176.300 0.060 0.000 1.093 53 D CA -0.415 53.630 54.000 0.075 0.000 0.882 53 D CB 0.894 41.714 40.800 0.033 0.000 1.185 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.170 123.429 121.223 0.059 0.000 2.628 54 L HA 0.043 4.386 4.340 0.005 0.000 0.274 54 L C 0.152 177.010 176.870 -0.020 0.000 1.209 54 L CA 1.041 55.895 54.840 0.023 0.000 0.930 54 L CB 0.013 42.078 42.059 0.010 0.000 1.183 54 L HN 0.252 nan 8.230 nan 0.000 0.492 55 S N 3.970 119.557 115.700 -0.190 0.000 2.732 55 S HA 0.901 5.375 4.470 0.005 0.000 0.293 55 S C -1.118 173.243 174.600 -0.399 0.000 1.159 55 S CA -0.432 57.540 58.200 -0.380 0.000 0.847 55 S CB 0.969 63.808 63.200 -0.601 0.000 1.169 55 S HN 0.562 nan 8.310 nan 0.000 0.501 56 F N -0.737 119.006 119.950 -0.345 0.000 2.668 56 F HA 0.815 5.345 4.527 0.004 0.000 0.309 56 F C -0.405 175.439 175.800 0.074 0.000 1.117 56 F CA -0.910 56.972 58.000 -0.197 0.000 0.951 56 F CB 0.862 39.667 39.000 -0.324 0.000 1.323 56 F HN 0.382 nan 8.300 nan 0.000 0.451 57 S N 0.742 116.647 115.700 0.341 0.000 2.707 57 S HA 0.319 4.792 4.470 0.005 0.000 0.276 57 S C 0.933 175.537 174.600 0.006 0.000 1.179 57 S CA -0.908 57.396 58.200 0.172 0.000 0.992 57 S CB 1.410 64.684 63.200 0.124 0.000 1.030 57 S HN 0.719 nan 8.310 nan 0.000 0.554 58 K N 1.076 121.412 120.400 -0.108 0.000 2.127 58 K HA -0.189 4.134 4.320 0.005 0.000 0.208 58 K C 1.095 177.436 176.600 -0.431 0.000 1.047 58 K CA 1.826 57.955 56.287 -0.263 0.000 0.927 58 K CB -0.298 32.098 32.500 -0.173 0.000 0.716 58 K HN 0.672 nan 8.250 nan 0.000 0.450 59 D N -1.665 118.586 120.400 -0.249 0.000 2.328 59 D HA -0.131 4.512 4.640 0.005 0.000 0.226 59 D C -0.106 176.131 176.300 -0.105 0.000 1.066 59 D CA 0.048 53.933 54.000 -0.191 0.000 0.861 59 D CB -0.441 40.329 40.800 -0.050 0.000 0.912 59 D HN 0.421 nan 8.370 nan 0.000 0.521 60 W N 0.052 121.309 121.300 -0.071 0.000 1.619 60 W HA -0.278 4.384 4.660 0.004 0.000 0.250 60 W C 0.351 176.623 176.519 -0.412 0.000 1.014 60 W CA 0.434 57.603 57.345 -0.295 0.000 0.427 60 W CB -2.484 26.763 29.460 -0.354 0.000 2.027 60 W HN 0.183 nan 8.180 nan 0.000 1.216 61 S N 0.510 116.170 115.700 -0.067 0.000 2.601 61 S HA 0.652 5.125 4.470 0.005 0.000 0.271 61 S C -0.246 174.171 174.600 -0.304 0.000 1.305 61 S CA -0.661 57.445 58.200 -0.156 0.000 1.022 61 S CB 1.078 64.273 63.200 -0.007 0.000 0.940 61 S HN 0.045 nan 8.310 nan 0.000 0.525 62 F N 1.358 121.095 119.950 -0.355 0.000 2.378 62 F HA 0.574 5.104 4.527 0.005 0.000 0.325 62 F C 0.142 175.586 175.800 -0.592 0.000 1.097 62 F CA -0.699 56.940 58.000 -0.602 0.000 1.079 62 F CB 0.882 39.211 39.000 -1.118 0.000 1.240 62 F HN 0.744 nan 8.300 nan 0.000 0.519 63 Y N -0.261 120.018 120.300 -0.035 0.000 2.504 63 Y HA 0.825 5.378 4.550 0.005 0.000 0.344 63 Y C -2.018 174.043 175.900 0.268 0.000 1.023 63 Y CA -1.807 56.347 58.100 0.090 0.000 1.020 63 Y CB 1.075 39.572 38.460 0.061 0.000 1.282 63 Y HN 0.454 nan 8.280 nan 0.000 0.454 64 L N 3.933 125.450 121.223 0.491 0.000 2.445 64 L HA 0.566 4.909 4.340 0.005 0.000 0.262 64 L C -1.611 175.580 176.870 0.535 0.000 0.974 64 L CA -1.107 54.004 54.840 0.452 0.000 0.822 64 L CB 2.604 44.928 42.059 0.442 0.000 1.339 64 L HN 0.754 nan 8.230 nan 0.000 0.409 65 L N 2.181 123.707 121.223 0.505 0.000 2.313 65 L HA 0.539 4.882 4.340 0.005 0.000 0.283 65 L C -1.465 175.638 176.870 0.388 0.000 1.013 65 L CA 0.094 55.256 54.840 0.536 0.000 0.816 65 L CB 1.120 43.425 42.059 0.410 0.000 1.236 65 L HN 0.302 nan 8.230 nan 0.000 0.419 66 Y N 5.288 125.770 120.300 0.304 0.000 2.377 66 Y HA 0.636 5.189 4.550 0.005 0.000 0.339 66 Y C -0.773 175.246 175.900 0.198 0.000 1.011 66 Y CA -0.338 57.885 58.100 0.204 0.000 1.093 66 Y CB 1.679 40.184 38.460 0.074 0.000 1.201 66 Y HN 0.620 nan 8.280 nan 0.000 0.455 67 Y N -0.620 119.757 120.300 0.128 0.000 2.592 67 Y HA 0.749 5.301 4.550 0.005 0.000 0.334 67 Y C -1.125 174.818 175.900 0.071 0.000 1.136 67 Y CA -1.082 57.048 58.100 0.050 0.000 1.042 67 Y CB 1.919 40.411 38.460 0.052 0.000 1.325 67 Y HN 0.527 nan 8.280 nan 0.000 0.457 68 T N 1.171 115.798 114.554 0.122 0.000 2.932 68 T HA 0.256 4.609 4.350 0.005 0.000 0.318 68 T C -1.657 172.968 174.700 -0.125 0.000 1.265 68 T CA -0.646 61.450 62.100 -0.006 0.000 1.036 68 T CB 1.776 70.579 68.868 -0.109 0.000 1.209 68 T HN 0.910 nan 8.240 nan 0.000 0.484 69 E N 2.228 122.216 120.200 -0.354 0.000 2.373 69 E HA 0.512 4.866 4.350 0.005 0.000 0.267 69 E C -0.851 175.640 176.600 -0.181 0.000 1.032 69 E CA -0.346 55.654 56.400 -0.666 0.000 0.889 69 E CB 0.364 29.660 29.700 -0.672 0.000 0.984 69 E HN 0.428 nan 8.360 nan 0.000 0.425 70 F N 0.140 119.831 119.950 -0.432 0.000 2.686 70 F HA 0.476 5.006 4.527 0.005 0.000 0.311 70 F C -1.452 174.210 175.800 -0.231 0.000 1.128 70 F CA -1.336 56.477 58.000 -0.312 0.000 0.946 70 F CB 1.252 39.975 39.000 -0.462 0.000 1.336 70 F HN 0.117 nan 8.300 nan 0.000 0.457 71 T N 3.762 118.113 114.554 -0.338 0.000 2.864 71 T HA 0.513 4.866 4.350 0.005 0.000 0.310 71 T C -2.822 171.646 174.700 -0.387 0.000 1.040 71 T CA -1.134 60.725 62.100 -0.402 0.000 0.977 71 T CB 1.215 69.987 68.868 -0.160 0.000 0.976 71 T HN 0.364 nan 8.240 nan 0.000 0.459 72 P HA 0.272 nan 4.420 nan 0.000 0.269 72 P C 0.051 177.373 177.300 0.036 0.000 1.209 72 P CA -0.159 62.848 63.100 -0.154 0.000 0.776 72 P CB 0.549 32.213 31.700 -0.060 0.000 0.876 73 T N -2.143 112.513 114.554 0.171 0.000 2.742 73 T HA 0.351 4.704 4.350 0.005 0.000 0.282 73 T C 0.941 175.723 174.700 0.137 0.000 1.025 73 T CA -0.427 61.742 62.100 0.115 0.000 1.020 73 T CB 1.404 70.329 68.868 0.096 0.000 1.317 73 T HN 0.231 nan 8.240 nan 0.000 0.538 74 E N 0.906 121.158 120.200 0.088 0.000 2.046 74 E HA -0.056 4.297 4.350 0.005 0.000 0.190 74 E C 1.805 178.450 176.600 0.075 0.000 0.982 74 E CA 1.757 58.200 56.400 0.072 0.000 0.800 74 E CB -0.232 29.494 29.700 0.043 0.000 0.756 74 E HN 0.760 nan 8.360 nan 0.000 0.449 75 K N -0.433 120.005 120.400 0.064 0.000 2.356 75 K HA 0.143 4.466 4.320 0.005 0.000 0.195 75 K C -0.185 176.437 176.600 0.036 0.000 1.037 75 K CA 0.234 56.546 56.287 0.042 0.000 1.014 75 K CB 0.256 32.771 32.500 0.025 0.000 0.815 75 K HN -0.084 nan 8.250 nan 0.000 0.507 76 D N 2.702 123.139 120.400 0.063 0.000 2.308 76 D HA 0.113 4.756 4.640 0.005 0.000 0.251 76 D C -0.680 175.601 176.300 -0.031 0.000 1.127 76 D CA 0.118 54.098 54.000 -0.034 0.000 0.876 76 D CB 1.171 41.950 40.800 -0.035 0.000 1.176 76 D HN 0.200 nan 8.370 nan 0.000 0.446 77 E N 1.689 121.776 120.200 -0.188 0.000 2.158 77 E HA 0.300 4.653 4.350 0.005 0.000 0.271 77 E C -0.773 175.677 176.600 -0.250 0.000 0.911 77 E CA -0.649 55.715 56.400 -0.059 0.000 0.767 77 E CB 1.340 31.029 29.700 -0.018 0.000 1.120 77 E HN 0.333 nan 8.360 nan 0.000 0.405 78 Y N 0.880 121.347 120.300 0.278 0.000 2.528 78 Y HA 0.739 5.292 4.550 0.004 0.000 0.335 78 Y C 0.292 176.293 175.900 0.168 0.000 1.093 78 Y CA -0.616 57.590 58.100 0.177 0.000 1.134 78 Y CB 2.070 40.581 38.460 0.085 0.000 1.253 78 Y HN 0.604 nan 8.280 nan 0.000 0.478 79 A N 0.083 123.043 122.820 0.233 0.000 2.586 79 A HA 0.630 4.953 4.320 0.005 0.000 0.290 79 A C -1.979 175.649 177.584 0.074 0.000 1.086 79 A CA -0.745 51.383 52.037 0.150 0.000 0.665 79 A CB 0.945 20.004 19.000 0.098 0.000 1.279 79 A HN 0.819 nan 8.150 nan 0.000 0.423 80 c N 0.546 119.175 118.600 0.048 0.000 2.441 80 c HA 0.852 5.425 4.570 0.005 0.000 0.318 80 c C -0.129 173.943 174.090 -0.030 0.000 1.222 80 c CA -0.448 55.876 56.329 -0.008 0.000 1.474 80 c CB 0.692 43.199 42.510 -0.006 0.000 2.125 80 c HN 0.908 nan 8.230 nan 0.000 0.479 81 R N 4.647 125.105 120.500 -0.070 0.000 2.343 81 R HA 0.770 5.113 4.340 0.005 0.000 0.320 81 R C -1.699 174.528 176.300 -0.121 0.000 0.956 81 R CA -0.306 55.751 56.100 -0.073 0.000 0.836 81 R CB 1.324 31.588 30.300 -0.061 0.000 1.151 81 R HN 0.657 nan 8.270 nan 0.000 0.450 82 V N 4.255 124.104 119.914 -0.108 0.000 2.540 82 V HA 0.415 4.538 4.120 0.005 0.000 0.302 82 V C -0.653 175.383 176.094 -0.096 0.000 1.035 82 V CA -0.943 61.270 62.300 -0.145 0.000 0.873 82 V CB 1.836 33.561 31.823 -0.164 0.000 0.992 82 V HN 0.754 nan 8.190 nan 0.000 0.428 83 N N 2.144 120.788 118.700 -0.095 0.000 2.240 83 N HA 0.593 5.336 4.740 0.005 0.000 0.302 83 N C -1.301 174.212 175.510 0.005 0.000 1.106 83 N CA -0.460 52.566 53.050 -0.041 0.000 0.778 83 N CB 1.838 40.297 38.487 -0.047 0.000 1.431 83 N HN 0.908 nan 8.380 nan 0.000 0.479 84 H N 1.490 120.507 119.070 -0.089 0.000 3.060 84 H HA 0.132 4.692 4.556 0.005 0.000 0.330 84 H C -0.173 175.139 175.328 -0.026 0.000 1.305 84 H CA -0.464 55.540 56.048 -0.073 0.000 1.209 84 H CB 1.346 31.051 29.762 -0.095 0.000 1.913 84 H HN 0.287 nan 8.280 nan 0.000 0.534 85 V N 2.964 122.611 119.914 -0.446 0.000 2.546 85 V HA -0.234 3.889 4.120 0.005 0.000 0.254 85 V C 2.169 178.253 176.094 -0.016 0.000 1.076 85 V CA 3.192 65.369 62.300 -0.204 0.000 1.087 85 V CB -0.618 31.064 31.823 -0.234 0.000 0.674 85 V HN 0.891 nan 8.190 nan 0.000 0.470 86 T N -2.161 112.491 114.554 0.162 0.000 3.085 86 T HA 0.132 4.485 4.350 0.005 0.000 0.263 86 T C 0.561 175.337 174.700 0.127 0.000 1.127 86 T CA 0.273 62.491 62.100 0.197 0.000 1.103 86 T CB -0.391 68.655 68.868 0.297 0.000 0.921 86 T HN 0.378 nan 8.240 nan 0.000 0.510 87 L N 2.358 123.646 121.223 0.108 0.000 2.296 87 L HA 0.439 4.782 4.340 0.005 0.000 0.286 87 L C 1.500 178.388 176.870 0.030 0.000 1.023 87 L CA -0.665 54.209 54.840 0.058 0.000 0.812 87 L CB 1.751 43.838 42.059 0.047 0.000 1.223 87 L HN 0.161 nan 8.230 nan 0.000 0.421 88 S N 1.518 117.231 115.700 0.022 0.000 2.496 88 S HA 0.044 4.517 4.470 0.005 0.000 0.224 88 S C 0.469 175.072 174.600 0.004 0.000 0.996 88 S CA -0.041 58.166 58.200 0.011 0.000 0.927 88 S CB 0.060 63.267 63.200 0.012 0.000 0.774 88 S HN 0.710 nan 8.310 nan 0.000 0.524 89 Q N 0.063 119.866 119.800 0.004 0.000 2.456 89 Q HA 0.557 4.900 4.340 0.005 0.000 0.284 89 Q C -3.415 172.582 176.000 -0.004 0.000 1.061 89 Q CA -2.681 53.121 55.803 -0.002 0.000 0.799 89 Q CB 0.304 29.041 28.738 -0.002 0.000 1.445 89 Q HN -0.018 nan 8.270 nan 0.000 0.411 90 P HA 0.030 nan 4.420 nan 0.000 0.265 90 P C -0.937 176.354 177.300 -0.015 0.000 1.187 90 P CA 0.195 63.283 63.100 -0.020 0.000 0.766 90 P CB 0.412 32.096 31.700 -0.027 0.000 0.820 91 K N 3.482 123.870 120.400 -0.019 0.000 2.235 91 K HA 0.484 4.807 4.320 0.005 0.000 0.266 91 K C -0.886 175.707 176.600 -0.013 0.000 0.980 91 K CA -0.423 55.857 56.287 -0.010 0.000 0.849 91 K CB 0.588 33.082 32.500 -0.010 0.000 1.098 91 K HN 0.352 nan 8.250 nan 0.000 0.445 92 I N 5.118 125.688 120.570 0.001 0.000 2.362 92 I HA 0.259 4.432 4.170 0.005 0.000 0.289 92 I C -0.746 175.389 176.117 0.029 0.000 0.994 92 I CA -1.235 60.071 61.300 0.010 0.000 1.158 92 I CB 1.834 39.841 38.000 0.011 0.000 1.315 92 I HN 0.333 nan 8.210 nan 0.000 0.451 93 V N 6.950 126.890 119.914 0.044 0.000 2.370 93 V HA 0.275 4.398 4.120 0.005 0.000 0.283 93 V C 0.273 176.432 176.094 0.109 0.000 1.023 93 V CA -0.889 61.454 62.300 0.073 0.000 0.857 93 V CB 1.534 33.406 31.823 0.083 0.000 0.985 93 V HN 0.649 nan 8.190 nan 0.000 0.443 94 K N 3.454 123.922 120.400 0.113 0.000 2.270 94 K HA 0.165 4.488 4.320 0.005 0.000 0.276 94 K C -0.453 176.290 176.600 0.238 0.000 1.023 94 K CA -0.479 55.901 56.287 0.156 0.000 0.955 94 K CB 1.083 33.647 32.500 0.106 0.000 0.975 94 K HN 0.673 nan 8.250 nan 0.000 0.471 95 W N 4.192 125.557 121.300 0.109 0.000 2.308 95 W HA -0.004 4.659 4.660 0.005 0.000 0.324 95 W C -0.429 176.169 176.519 0.132 0.000 1.387 95 W CA 0.072 57.496 57.345 0.133 0.000 1.250 95 W CB 0.284 29.847 29.460 0.171 0.000 1.257 95 W HN 0.435 nan 8.180 nan 0.000 0.554 96 D N 6.174 126.401 120.400 -0.288 0.000 2.471 96 D HA 0.152 4.795 4.640 0.005 0.000 0.245 96 D C 1.183 177.120 176.300 -0.605 0.000 1.116 96 D CA -0.505 53.267 54.000 -0.380 0.000 0.853 96 D CB 1.040 41.765 40.800 -0.125 0.000 1.123 96 D HN 0.660 nan 8.370 nan 0.000 0.540 97 R N 2.094 122.088 120.500 -0.844 0.000 2.299 97 R HA 0.073 4.416 4.340 0.005 0.000 0.197 97 R C -0.543 175.620 176.300 -0.229 0.000 0.971 97 R CA 0.412 56.115 56.100 -0.661 0.000 1.030 97 R CB 0.313 30.132 30.300 -0.802 0.000 0.932 97 R HN 0.105 nan 8.270 nan 0.000 0.477 98 D N 0.889 121.180 120.400 -0.182 0.000 2.501 98 D HA 0.199 4.842 4.640 0.005 0.000 0.226 98 D C 0.168 176.438 176.300 -0.050 0.000 1.198 98 D CA -0.029 53.918 54.000 -0.088 0.000 0.830 98 D CB 0.365 41.116 40.800 -0.082 0.000 1.014 98 D HN 0.219 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.577 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.483 4.480 0.005 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411