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 3bjw_1_G DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGCFCG GGERGPPLDA TDRCCLAHSC DATA SEQUENCE CYDTLPXXDX CXXXXXSPKT DRYKYKRENG EIICENSTSX CKKRICECDK DATA SEQUENCE AVAVCLRKNL NTYNKKYTYY PNXFWCKGDI EKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 1 S CB 0.000 63.320 63.200 0.200 0.000 0.593 2 V N 2.513 122.475 119.914 0.081 0.000 2.380 2 V HA -0.117 4.003 4.120 0.001 0.000 0.251 2 V C 2.327 178.459 176.094 0.064 0.000 1.063 2 V CA 2.441 64.808 62.300 0.110 0.000 1.055 2 V CB -0.384 31.502 31.823 0.105 0.000 0.657 2 V HN 0.537 nan 8.190 nan 0.000 0.455 3 V N -0.557 119.366 119.914 0.015 0.000 2.323 3 V HA -0.193 3.927 4.120 0.001 0.000 0.244 3 V C 2.396 178.492 176.094 0.003 0.000 1.041 3 V CA 2.023 64.326 62.300 0.004 0.000 1.025 3 V CB -0.604 31.205 31.823 -0.024 0.000 0.656 3 V HN 0.545 nan 8.190 nan 0.000 0.451 4 E N 0.073 120.233 120.200 -0.067 0.000 2.153 4 E HA -0.203 4.148 4.350 0.001 0.000 0.194 4 E C 1.863 178.531 176.600 0.115 0.000 0.988 4 E CA 0.951 57.337 56.400 -0.024 0.000 0.811 4 E CB -0.438 28.965 29.700 -0.495 0.000 0.746 4 E HN 0.438 nan 8.360 nan 0.000 0.466 5 L N 0.109 121.387 121.223 0.092 0.000 2.027 5 L HA 0.041 4.381 4.340 0.001 0.000 0.206 5 L C 2.087 178.980 176.870 0.038 0.000 1.074 5 L CA 2.281 57.171 54.840 0.084 0.000 0.745 5 L CB -1.077 41.048 42.059 0.110 0.000 0.898 5 L HN 0.166 nan 8.230 nan 0.000 0.433 6 G N -0.517 108.316 108.800 0.055 0.000 2.440 6 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 6 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 6 G C 1.672 176.610 174.900 0.062 0.000 1.154 6 G CA 0.979 46.112 45.100 0.056 0.000 0.767 6 G HN 0.445 nan 8.290 nan 0.000 0.552 7 K N -0.469 119.985 120.400 0.089 0.000 2.057 7 K HA 0.061 4.381 4.320 0.001 0.000 0.207 7 K C 2.615 179.290 176.600 0.124 0.000 1.049 7 K CA 1.121 57.478 56.287 0.118 0.000 0.931 7 K CB -0.240 32.360 32.500 0.167 0.000 0.714 7 K HN 0.269 nan 8.250 nan 0.000 0.440 8 M N 0.551 120.213 119.600 0.104 0.000 2.159 8 M HA -0.170 4.311 4.480 0.001 0.000 0.263 8 M C 2.112 178.392 176.300 -0.034 0.000 1.063 8 M CA 1.540 56.840 55.300 0.001 0.000 1.110 8 M CB -0.191 32.337 32.600 -0.120 0.000 1.374 8 M HN 0.153 nan 8.290 nan 0.000 0.411 9 I N -0.198 120.345 120.570 -0.045 0.000 2.252 9 I HA -0.290 3.880 4.170 0.001 0.000 0.245 9 I C 2.148 178.255 176.117 -0.017 0.000 1.102 9 I CA 1.221 62.470 61.300 -0.084 0.000 1.385 9 I CB -0.287 37.643 38.000 -0.117 0.000 1.064 9 I HN 0.257 nan 8.210 nan 0.000 0.414 10 I N 0.391 120.976 120.570 0.025 0.000 2.226 10 I HA -0.316 3.854 4.170 0.001 0.000 0.245 10 I C 2.574 178.709 176.117 0.029 0.000 1.100 10 I CA 1.508 62.832 61.300 0.040 0.000 1.374 10 I CB -0.331 37.700 38.000 0.052 0.000 1.057 10 I HN 0.284 nan 8.210 nan 0.000 0.413 11 Q N 0.148 119.970 119.800 0.036 0.000 2.079 11 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 11 Q C 2.203 178.211 176.000 0.013 0.000 0.974 11 Q CA 1.256 57.081 55.803 0.037 0.000 0.840 11 Q CB 0.058 28.839 28.738 0.071 0.000 0.898 11 Q HN 0.419 nan 8.270 nan 0.000 0.430 12 E N -0.430 119.765 120.200 -0.009 0.000 2.060 12 E HA -0.091 4.259 4.350 0.001 0.000 0.189 12 E C 2.201 178.784 176.600 -0.029 0.000 0.974 12 E CA 1.798 58.180 56.400 -0.029 0.000 0.808 12 E CB -0.173 29.491 29.700 -0.060 0.000 0.768 12 E HN 0.470 nan 8.360 nan 0.000 0.453 13 T N -1.957 112.579 114.554 -0.030 0.000 3.035 13 T HA 0.287 4.638 4.350 0.001 0.000 0.259 13 T C 1.126 175.822 174.700 -0.007 0.000 1.078 13 T CA 0.789 62.883 62.100 -0.010 0.000 1.132 13 T CB 0.230 69.122 68.868 0.039 0.000 0.900 13 T HN 0.317 nan 8.240 nan 0.000 0.480 17 S N 1.127 116.872 115.700 0.075 0.000 2.523 17 S HA 0.243 4.713 4.470 0.001 0.000 0.275 17 S C -1.972 172.733 174.600 0.175 0.000 1.281 17 S CA -1.024 57.242 58.200 0.111 0.000 1.050 17 S CB 1.116 64.371 63.200 0.091 0.000 0.937 17 S HN 0.300 nan 8.310 nan 0.000 0.492 18 P HA -0.172 nan 4.420 nan 0.000 0.219 18 P C 0.166 177.643 177.300 0.295 0.000 1.161 18 P CA 1.241 64.510 63.100 0.281 0.000 0.909 18 P CB 0.009 31.835 31.700 0.210 0.000 0.793 19 F N 0.565 120.592 119.950 0.128 0.000 2.410 19 F HA 0.372 4.899 4.527 0.001 0.000 0.349 19 F C -1.939 173.914 175.800 0.087 0.000 1.117 19 F CA -2.782 55.282 58.000 0.107 0.000 1.104 19 F CB 1.151 40.200 39.000 0.082 0.000 1.122 19 F HN -0.068 nan 8.300 nan 0.000 0.483 20 P HA 0.131 nan 4.420 nan 0.000 0.272 20 P C 0.583 177.795 177.300 -0.145 0.000 1.408 20 P CA 0.240 62.935 63.100 -0.675 0.000 0.996 20 P CB 0.632 31.753 31.700 -0.965 0.000 1.481 21 S N -0.391 115.261 115.700 -0.080 0.000 2.368 21 S HA -0.107 4.363 4.470 0.001 0.000 0.225 21 S C 1.037 175.544 174.600 -0.155 0.000 1.030 21 S CA 1.390 59.532 58.200 -0.097 0.000 0.999 21 S CB -0.574 62.512 63.200 -0.189 0.000 0.844 21 S HN 0.330 nan 8.310 nan 0.000 0.459 22 Y N -0.185 120.235 120.300 0.200 0.000 2.425 22 Y HA 0.116 4.666 4.550 0.000 0.000 0.261 22 Y C 2.459 178.497 175.900 0.231 0.000 1.084 22 Y CA 0.347 58.578 58.100 0.219 0.000 1.248 22 Y CB -0.305 38.223 38.460 0.112 0.000 1.270 22 Y HN 0.257 nan 8.280 nan 0.000 0.524 23 T N -2.083 112.685 114.554 0.355 0.000 2.996 23 T HA -0.140 4.211 4.350 0.001 0.000 0.271 23 T C 1.351 176.220 174.700 0.281 0.000 1.126 23 T CA 1.399 63.686 62.100 0.311 0.000 1.103 23 T CB -0.366 68.711 68.868 0.348 0.000 0.870 23 T HN 0.294 nan 8.240 nan 0.000 0.528 24 S N -1.484 114.390 115.700 0.289 0.000 2.900 24 S HA 0.276 4.746 4.470 0.001 0.000 0.253 24 S C -0.248 174.539 174.600 0.312 0.000 1.029 24 S CA -1.002 57.353 58.200 0.258 0.000 1.096 24 S CB -0.678 62.635 63.200 0.190 0.000 1.067 24 S HN 0.493 nan 8.310 nan 0.000 0.610 25 Y N 3.436 123.861 120.300 0.207 0.000 2.496 25 Y HA 0.439 4.990 4.550 0.001 0.000 0.334 25 Y C 1.243 177.228 175.900 0.141 0.000 1.080 25 Y CA 1.419 59.622 58.100 0.172 0.000 1.355 25 Y CB -0.075 38.469 38.460 0.140 0.000 1.193 25 Y HN 0.669 nan 8.280 nan 0.000 0.523 26 G N 3.287 111.983 108.800 -0.174 0.000 2.601 26 G HA2 -0.324 3.636 3.960 0.001 0.000 0.261 26 G HA3 -0.324 3.636 3.960 0.001 0.000 0.261 26 G C 0.613 175.256 174.900 -0.428 0.000 1.289 26 G CA -0.163 44.716 45.100 -0.368 0.000 0.920 26 G HN 0.849 nan 8.290 nan 0.000 0.571 27 C N -0.654 118.399 119.300 -0.411 0.000 2.696 27 C HA 0.478 4.938 4.460 0.001 0.000 0.264 27 C C 1.900 176.414 174.990 -0.793 0.000 1.288 27 C CA 1.167 59.828 59.018 -0.594 0.000 1.717 27 C CB -1.426 25.897 27.740 -0.696 0.000 1.893 27 C HN 0.446 nan 8.230 nan 0.000 0.577 28 F N -1.421 118.539 119.950 0.017 0.000 2.819 28 F HA 0.230 4.757 4.527 0.001 0.000 0.325 28 F C 1.293 177.159 175.800 0.109 0.000 1.041 28 F CA -0.508 57.526 58.000 0.058 0.000 1.184 28 F CB -0.579 38.439 39.000 0.030 0.000 1.019 28 F HN -0.054 nan 8.300 nan 0.000 0.590 29 C N 1.911 121.398 119.300 0.313 0.000 2.648 29 C HA 0.444 4.905 4.460 0.001 0.000 0.415 29 C C 1.753 176.893 174.990 0.251 0.000 1.366 29 C CA 0.410 59.603 59.018 0.292 0.000 1.756 29 C CB -0.514 27.467 27.740 0.402 0.000 2.549 29 C HN 0.932 nan 8.230 nan 0.000 0.597 30 G N 2.511 111.438 108.800 0.211 0.000 2.155 30 G HA2 0.259 4.220 3.960 0.001 0.000 0.257 30 G HA3 0.259 4.220 3.960 0.001 0.000 0.257 30 G C 0.483 175.479 174.900 0.159 0.000 0.983 30 G CA 0.256 45.469 45.100 0.189 0.000 0.676 30 G HN 2.353 nan 8.290 nan 0.000 0.528 31 G N -2.528 106.364 108.800 0.153 0.000 2.334 31 G HA2 0.651 4.611 3.960 0.001 0.000 0.566 31 G HA3 0.651 4.611 3.960 0.001 0.000 0.566 31 G C 0.558 175.491 174.900 0.055 0.000 1.413 31 G CA 1.194 46.362 45.100 0.114 0.000 0.993 31 G HN 2.590 nan 8.290 nan 0.000 0.642 32 G N -0.873 107.936 108.800 0.015 0.000 2.592 32 G HA2 0.440 4.400 3.960 0.001 0.000 0.685 32 G HA3 0.440 4.400 3.960 0.001 0.000 0.685 32 G C -0.116 174.726 174.900 -0.097 0.000 1.278 32 G CA 0.630 45.652 45.100 -0.130 0.000 0.822 32 G HN 1.108 nan 8.290 nan 0.000 0.652 33 E N -0.196 119.939 120.200 -0.109 0.000 2.444 33 E HA 0.114 4.465 4.350 0.001 0.000 0.209 33 E C 1.155 177.833 176.600 0.130 0.000 0.806 33 E CA -0.301 56.168 56.400 0.115 0.000 1.240 33 E CB 0.913 30.670 29.700 0.096 0.000 1.238 33 E HN 0.435 nan 8.360 nan 0.000 0.591 34 R N 1.251 121.701 120.500 -0.083 0.000 2.308 34 R HA 0.334 4.675 4.340 0.001 0.000 0.305 34 R C 0.281 176.519 176.300 -0.103 0.000 1.053 34 R CA -0.088 55.997 56.100 -0.025 0.000 0.957 34 R CB 1.194 31.476 30.300 -0.030 0.000 1.022 34 R HN 0.050 nan 8.270 nan 0.000 0.461 35 G N 3.554 112.455 108.800 0.168 0.000 2.695 35 G HA2 0.371 4.331 3.960 0.001 0.000 0.213 35 G HA3 0.371 4.331 3.960 0.001 0.000 0.213 35 G C -2.377 172.537 174.900 0.023 0.000 1.406 35 G CA -0.821 44.411 45.100 0.220 0.000 1.049 35 G HN 0.409 nan 8.290 nan 0.000 0.573 36 P HA 0.262 nan 4.420 nan 0.000 0.278 36 P C -2.571 174.750 177.300 0.035 0.000 1.238 36 P CA -1.195 61.918 63.100 0.022 0.000 0.794 36 P CB 1.088 32.751 31.700 -0.061 0.000 0.955 37 P HA 0.043 nan 4.420 nan 0.000 0.268 37 P C 1.016 178.249 177.300 -0.112 0.000 1.208 37 P CA 0.134 63.310 63.100 0.126 0.000 0.777 37 P CB 0.960 32.666 31.700 0.011 0.000 0.875 38 L N 0.220 121.321 121.223 -0.203 0.000 2.102 38 L HA 0.008 4.348 4.340 0.001 0.000 0.202 38 L C 1.151 177.896 176.870 -0.207 0.000 1.076 38 L CA 1.433 56.016 54.840 -0.427 0.000 0.761 38 L CB -0.593 40.965 42.059 -0.835 0.000 0.921 38 L HN 0.509 nan 8.230 nan 0.000 0.444 39 D N -2.834 117.558 120.400 -0.013 0.000 3.057 39 D HA 0.248 4.888 4.640 0.001 0.000 0.328 39 D C 0.611 176.965 176.300 0.090 0.000 1.317 39 D CA 0.046 54.098 54.000 0.087 0.000 0.973 39 D CB 0.733 41.676 40.800 0.239 0.000 1.424 39 D HN -0.147 nan 8.370 nan 0.000 0.569 40 A N -0.306 122.569 122.820 0.091 0.000 1.902 40 A HA -0.097 4.224 4.320 0.001 0.000 0.217 40 A C 1.997 179.620 177.584 0.065 0.000 1.181 40 A CA 2.667 54.738 52.037 0.057 0.000 0.623 40 A CB -1.494 17.535 19.000 0.049 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.443 41 T N -0.193 114.423 114.554 0.103 0.000 2.720 41 T HA -0.161 4.189 4.350 0.001 0.000 0.268 41 T C 1.709 176.463 174.700 0.091 0.000 1.037 41 T CA 1.714 63.842 62.100 0.047 0.000 1.144 41 T CB -0.401 68.381 68.868 -0.143 0.000 0.864 41 T HN 0.525 nan 8.240 nan 0.000 0.444 42 D N 0.677 121.207 120.400 0.217 0.000 2.144 42 D HA -0.025 4.616 4.640 0.001 0.000 0.200 42 D C 2.359 178.718 176.300 0.098 0.000 0.978 42 D CA 0.848 54.993 54.000 0.242 0.000 0.833 42 D CB -0.045 40.896 40.800 0.234 0.000 0.961 42 D HN 0.288 nan 8.370 nan 0.000 0.470 43 R N -0.467 120.043 120.500 0.016 0.000 2.148 43 R HA -0.032 4.308 4.340 0.001 0.000 0.227 43 R C 2.532 178.788 176.300 -0.074 0.000 1.103 43 R CA 0.738 56.789 56.100 -0.082 0.000 0.983 43 R CB -0.426 29.830 30.300 -0.073 0.000 0.874 43 R HN 0.288 nan 8.270 nan 0.000 0.451 44 C N -0.017 119.264 119.300 -0.032 0.000 2.413 44 C HA -0.173 4.288 4.460 0.001 0.000 0.276 44 C C 2.919 177.888 174.990 -0.035 0.000 1.236 44 C CA 0.360 59.351 59.018 -0.045 0.000 1.735 44 C CB -0.893 26.811 27.740 -0.062 0.000 2.031 44 C HN 0.602 nan 8.230 nan 0.000 0.474 45 C N -0.043 119.257 119.300 0.000 0.000 2.446 45 C HA -0.080 4.380 4.460 0.001 0.000 0.277 45 C C 2.568 177.576 174.990 0.029 0.000 1.275 45 C CA 0.930 59.983 59.018 0.058 0.000 1.727 45 C CB -1.584 26.250 27.740 0.156 0.000 2.010 45 C HN 0.660 nan 8.230 nan 0.000 0.486 46 L N 2.197 123.343 121.223 -0.128 0.000 1.989 46 L HA -0.074 4.267 4.340 0.001 0.000 0.211 46 L C 2.615 179.363 176.870 -0.203 0.000 1.071 46 L CA 2.479 57.093 54.840 -0.376 0.000 0.749 46 L CB -1.097 40.504 42.059 -0.764 0.000 0.890 46 L HN 0.271 nan 8.230 nan 0.000 0.431 47 A N -1.263 121.470 122.820 -0.144 0.000 1.883 47 A HA -0.344 3.976 4.320 0.001 0.000 0.217 47 A C 2.312 179.860 177.584 -0.060 0.000 1.186 47 A CA 2.013 53.995 52.037 -0.092 0.000 0.624 47 A CB -1.206 17.755 19.000 -0.065 0.000 0.822 47 A HN 0.763 nan 8.150 nan 0.000 0.444 48 H N 0.090 119.069 119.070 -0.151 0.000 2.289 48 H HA -0.132 4.425 4.556 0.001 0.000 0.296 48 H C 2.425 177.584 175.328 -0.282 0.000 1.091 48 H CA 2.242 58.162 56.048 -0.213 0.000 1.274 48 H CB -0.391 29.228 29.762 -0.240 0.000 1.364 48 H HN 0.420 nan 8.280 nan 0.000 0.490 49 S N -1.140 114.406 115.700 -0.256 0.000 2.383 49 S HA -0.184 4.286 4.470 0.001 0.000 0.229 49 S C 2.430 176.949 174.600 -0.136 0.000 1.030 49 S CA 1.368 59.426 58.200 -0.237 0.000 1.002 49 S CB -0.925 62.259 63.200 -0.026 0.000 0.829 49 S HN 0.648 nan 8.310 nan 0.000 0.467 50 C N 0.298 119.532 119.300 -0.110 0.000 2.440 50 C HA 0.008 4.469 4.460 0.001 0.000 0.278 50 C C 2.991 177.959 174.990 -0.037 0.000 1.295 50 C CA 0.447 59.428 59.018 -0.062 0.000 1.738 50 C CB -1.752 25.945 27.740 -0.072 0.000 1.987 50 C HN 0.826 nan 8.230 nan 0.000 0.492 51 C N -0.180 119.082 119.300 -0.064 0.000 2.413 51 C HA -0.136 4.324 4.460 0.001 0.000 0.277 51 C C 2.562 177.610 174.990 0.097 0.000 1.265 51 C CA 0.935 59.950 59.018 -0.004 0.000 1.752 51 C CB -1.478 26.255 27.740 -0.012 0.000 1.998 51 C HN 0.663 nan 8.230 nan 0.000 0.489 52 Y N 0.937 121.135 120.300 -0.171 0.000 2.352 52 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 52 Y C 2.225 178.082 175.900 -0.072 0.000 1.136 52 Y CA 1.323 59.341 58.100 -0.137 0.000 1.227 52 Y CB -0.784 37.572 38.460 -0.174 0.000 0.991 52 Y HN 0.414 nan 8.280 nan 0.000 0.545 53 D N -1.133 119.325 120.400 0.097 0.000 2.348 53 D HA -0.074 4.567 4.640 0.001 0.000 0.216 53 D C 1.742 178.056 176.300 0.024 0.000 0.970 53 D CA 1.356 55.385 54.000 0.048 0.000 0.889 53 D CB -0.290 40.529 40.800 0.032 0.000 0.912 53 D HN 0.399 nan 8.370 nan 0.000 0.524 54 T N -1.898 112.670 114.554 0.022 0.000 3.206 54 T HA 0.217 4.568 4.350 0.001 0.000 0.253 54 T C 0.936 175.633 174.700 -0.005 0.000 1.042 54 T CA -0.186 61.917 62.100 0.006 0.000 0.931 54 T CB -0.322 68.548 68.868 0.005 0.000 1.029 54 T HN 0.021 nan 8.240 nan 0.000 0.564 55 L N 1.451 122.666 121.223 -0.013 0.000 3.059 55 L HA 0.392 4.732 4.340 0.001 0.000 0.298 55 L C -2.414 174.429 176.870 -0.046 0.000 1.304 55 L CA -2.050 52.765 54.840 -0.043 0.000 0.855 55 L CB 0.555 42.562 42.059 -0.087 0.000 1.266 55 L HN 0.052 nan 8.230 nan 0.000 0.572 68 P HA -0.203 nan 4.420 nan 0.000 0.217 68 P C 1.000 178.196 177.300 -0.173 0.000 1.148 68 P CA 1.345 64.190 63.100 -0.425 0.000 0.834 68 P CB 0.185 31.089 31.700 -1.326 0.000 0.783 69 K N -0.616 119.745 120.400 -0.065 0.000 2.155 69 K HA -0.033 4.287 4.320 0.001 0.000 0.203 69 K C 2.172 178.805 176.600 0.055 0.000 1.052 69 K CA 1.924 58.258 56.287 0.079 0.000 0.948 69 K CB -0.314 32.248 32.500 0.104 0.000 0.728 69 K HN 0.335 nan 8.250 nan 0.000 0.448 70 T N -2.412 112.154 114.554 0.021 0.000 3.000 70 T HA -0.000 4.350 4.350 0.001 0.000 0.248 70 T C 0.549 175.256 174.700 0.011 0.000 1.034 70 T CA -0.260 61.849 62.100 0.016 0.000 1.060 70 T CB -0.041 68.834 68.868 0.011 0.000 0.983 70 T HN -0.124 nan 8.240 nan 0.000 0.482 71 D N 2.437 122.848 120.400 0.018 0.000 2.368 71 D HA 0.206 4.847 4.640 0.001 0.000 0.268 71 D C -0.053 176.284 176.300 0.061 0.000 1.298 71 D CA -0.097 53.926 54.000 0.039 0.000 0.938 71 D CB 0.390 41.216 40.800 0.043 0.000 1.101 71 D HN 0.043 nan 8.370 nan 0.000 0.509 72 R N 2.477 122.988 120.500 0.017 0.000 2.543 72 R HA 0.344 4.684 4.340 0.001 0.000 0.277 72 R C -0.603 175.726 176.300 0.049 0.000 1.074 72 R CA -0.036 56.035 56.100 -0.048 0.000 1.076 72 R CB 0.167 30.439 30.300 -0.047 0.000 0.993 72 R HN 0.483 nan 8.270 nan 0.000 0.459 73 Y N -2.109 118.226 120.300 0.059 0.000 2.655 73 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 73 Y C -0.863 175.087 175.900 0.084 0.000 1.154 73 Y CA -1.458 56.682 58.100 0.067 0.000 1.055 73 Y CB 1.325 39.832 38.460 0.079 0.000 1.295 73 Y HN 0.294 nan 8.280 nan 0.000 0.465 74 K N 0.783 121.410 120.400 0.378 0.000 2.238 74 K HA 0.646 4.967 4.320 0.001 0.000 0.239 74 K C -1.857 174.978 176.600 0.392 0.000 0.987 74 K CA -0.987 55.436 56.287 0.227 0.000 0.857 74 K CB 2.287 34.843 32.500 0.093 0.000 1.154 74 K HN 0.831 nan 8.250 nan 0.000 0.439 75 Y N -1.755 118.645 120.300 0.166 0.000 2.604 75 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 75 Y C -1.468 174.478 175.900 0.076 0.000 1.158 75 Y CA -1.334 56.842 58.100 0.127 0.000 1.056 75 Y CB 0.923 39.490 38.460 0.178 0.000 1.330 75 Y HN 0.224 nan 8.280 nan 0.000 0.457 76 K N 1.539 122.097 120.400 0.264 0.000 2.312 76 K HA 0.636 4.956 4.320 0.001 0.000 0.236 76 K C -1.139 175.594 176.600 0.222 0.000 1.079 76 K CA -1.219 55.154 56.287 0.144 0.000 0.900 76 K CB 1.798 34.344 32.500 0.077 0.000 1.297 76 K HN 0.900 nan 8.250 nan 0.000 0.498 77 R N 1.433 122.009 120.500 0.127 0.000 2.521 77 R HA 0.188 4.529 4.340 0.001 0.000 0.295 77 R C 0.431 176.769 176.300 0.064 0.000 1.183 77 R CA -0.226 55.941 56.100 0.112 0.000 0.957 77 R CB 1.388 31.758 30.300 0.116 0.000 1.171 77 R HN 0.641 nan 8.270 nan 0.000 0.494 78 E N 1.470 121.701 120.200 0.052 0.000 2.012 78 E HA -0.270 4.080 4.350 0.001 0.000 0.211 78 E C 0.605 177.221 176.600 0.027 0.000 1.029 78 E CA 1.842 58.263 56.400 0.034 0.000 0.867 78 E CB 0.175 29.892 29.700 0.028 0.000 0.790 78 E HN 0.512 nan 8.360 nan 0.000 0.482 79 N N -1.781 116.933 118.700 0.024 0.000 3.046 79 N HA 0.056 4.796 4.740 0.001 0.000 0.240 79 N C 1.467 176.991 175.510 0.022 0.000 1.017 79 N CA 0.998 54.059 53.050 0.019 0.000 1.126 79 N CB -0.374 38.121 38.487 0.014 0.000 1.642 79 N HN 0.218 nan 8.380 nan 0.000 0.548 80 G N -0.292 108.519 108.800 0.019 0.000 2.944 80 G HA2 0.073 4.033 3.960 0.001 0.000 0.223 80 G HA3 0.073 4.033 3.960 0.001 0.000 0.223 80 G C 0.064 174.976 174.900 0.020 0.000 1.071 80 G CA -0.133 44.979 45.100 0.020 0.000 0.806 80 G HN 0.224 nan 8.290 nan 0.000 0.538 81 E N 0.704 120.915 120.200 0.018 0.000 2.331 81 E HA 0.398 4.748 4.350 0.001 0.000 0.272 81 E C -0.345 176.272 176.600 0.029 0.000 1.036 81 E CA -0.571 55.836 56.400 0.012 0.000 0.864 81 E CB 0.799 30.502 29.700 0.005 0.000 1.035 81 E HN 0.068 nan 8.360 nan 0.000 0.408 82 I N 4.595 125.168 120.570 0.005 0.000 2.474 82 I HA 0.119 4.290 4.170 0.001 0.000 0.287 82 I C -0.225 175.903 176.117 0.019 0.000 1.048 82 I CA -0.413 60.894 61.300 0.011 0.000 1.383 82 I CB 0.724 38.644 38.000 -0.133 0.000 1.412 82 I HN 0.401 nan 8.210 nan 0.000 0.531 83 I N 5.792 126.414 120.570 0.087 0.000 2.410 83 I HA 0.223 4.394 4.170 0.001 0.000 0.286 83 I C -0.206 175.970 176.117 0.099 0.000 1.009 83 I CA -0.584 60.756 61.300 0.067 0.000 1.111 83 I CB 1.226 39.266 38.000 0.068 0.000 1.262 83 I HN 0.538 nan 8.210 nan 0.000 0.443 84 C N 5.642 124.961 119.300 0.031 0.000 2.527 84 C HA 0.294 4.755 4.460 0.001 0.000 0.396 84 C C 1.181 176.188 174.990 0.027 0.000 1.289 84 C CA -0.620 58.406 59.018 0.012 0.000 2.047 84 C CB -0.218 27.459 27.740 -0.104 0.000 2.568 84 C HN 0.863 nan 8.230 nan 0.000 0.573 85 E N 2.348 122.584 120.200 0.059 0.000 2.451 85 E HA 0.045 4.395 4.350 0.001 0.000 0.256 85 E C 0.134 176.744 176.600 0.016 0.000 1.294 85 E CA -0.041 56.392 56.400 0.055 0.000 1.005 85 E CB 0.472 30.230 29.700 0.096 0.000 0.990 85 E HN 0.738 nan 8.360 nan 0.000 0.505 86 N N -1.058 117.655 118.700 0.021 0.000 2.266 86 N HA -0.069 4.672 4.740 0.001 0.000 0.217 86 N C 1.347 176.865 175.510 0.013 0.000 1.211 86 N CA 0.581 53.636 53.050 0.008 0.000 0.881 86 N CB 0.350 38.841 38.487 0.007 0.000 1.153 86 N HN 0.613 nan 8.380 nan 0.000 0.489 87 S N 0.985 116.700 115.700 0.024 0.000 2.511 87 S HA -0.270 4.200 4.470 0.001 0.000 0.282 87 S C 0.957 175.568 174.600 0.017 0.000 1.179 87 S CA 2.103 60.317 58.200 0.024 0.000 1.125 87 S CB -1.041 62.180 63.200 0.035 0.000 1.035 87 S HN 0.483 nan 8.310 nan 0.000 0.452 88 T N -2.564 111.999 114.554 0.016 0.000 2.841 88 T HA 0.654 5.005 4.350 0.001 0.000 0.296 88 T C -0.224 174.475 174.700 -0.003 0.000 1.166 88 T CA -0.137 61.968 62.100 0.008 0.000 1.007 88 T CB 1.487 70.363 68.868 0.013 0.000 1.253 88 T HN 0.340 nan 8.240 nan 0.000 0.511 92 K N 1.649 122.045 120.400 -0.006 0.000 2.127 92 K HA -0.284 4.037 4.320 0.001 0.000 0.208 92 K C 1.709 178.212 176.600 -0.163 0.000 1.047 92 K CA 2.246 58.531 56.287 -0.004 0.000 0.927 92 K CB -0.140 32.407 32.500 0.079 0.000 0.716 92 K HN 0.433 nan 8.250 nan 0.000 0.450 93 K N 1.488 121.823 120.400 -0.108 0.000 2.044 93 K HA -0.059 4.261 4.320 0.001 0.000 0.204 93 K C 1.938 178.455 176.600 -0.139 0.000 1.049 93 K CA 1.294 57.505 56.287 -0.125 0.000 0.945 93 K CB 0.003 32.465 32.500 -0.064 0.000 0.724 93 K HN -0.008 nan 8.250 nan 0.000 0.440 94 R N 0.160 120.602 120.500 -0.097 0.000 2.075 94 R HA 0.021 4.361 4.340 0.001 0.000 0.232 94 R C 2.181 178.433 176.300 -0.080 0.000 1.126 94 R CA 1.414 57.469 56.100 -0.074 0.000 0.963 94 R CB -0.397 29.872 30.300 -0.051 0.000 0.858 94 R HN 0.178 nan 8.270 nan 0.000 0.435 95 I N 0.459 120.963 120.570 -0.109 0.000 2.179 95 I HA -0.320 3.850 4.170 0.001 0.000 0.242 95 I C 2.608 178.659 176.117 -0.110 0.000 1.088 95 I CA 1.030 62.284 61.300 -0.077 0.000 1.357 95 I CB -1.380 36.597 38.000 -0.038 0.000 1.051 95 I HN 0.314 nan 8.210 nan 0.000 0.409 96 C N 1.448 120.466 119.300 -0.471 0.000 2.413 96 C HA -0.168 4.293 4.460 0.001 0.000 0.276 96 C C 2.802 177.632 174.990 -0.266 0.000 1.248 96 C CA 0.991 59.567 59.018 -0.737 0.000 1.742 96 C CB -0.862 26.250 27.740 -1.046 0.000 2.017 96 C HN 0.448 nan 8.230 nan 0.000 0.481 97 E N -0.243 119.855 120.200 -0.169 0.000 2.153 97 E HA -0.153 4.197 4.350 0.001 0.000 0.194 97 E C 2.243 178.836 176.600 -0.012 0.000 0.988 97 E CA 1.321 57.671 56.400 -0.083 0.000 0.811 97 E CB -0.670 28.993 29.700 -0.062 0.000 0.746 97 E HN 0.757 nan 8.360 nan 0.000 0.466 98 C N 1.322 120.655 119.300 0.055 0.000 2.432 98 C HA -0.124 4.336 4.460 0.001 0.000 0.277 98 C C 2.199 177.332 174.990 0.237 0.000 1.249 98 C CA 0.747 59.869 59.018 0.174 0.000 1.725 98 C CB -0.706 27.221 27.740 0.313 0.000 2.028 98 C HN 0.406 nan 8.230 nan 0.000 0.477 99 D N 0.613 121.148 120.400 0.226 0.000 2.117 99 D HA -0.127 4.514 4.640 0.001 0.000 0.198 99 D C 2.087 178.361 176.300 -0.043 0.000 0.982 99 D CA 1.026 55.100 54.000 0.124 0.000 0.828 99 D CB -0.565 40.363 40.800 0.214 0.000 0.967 99 D HN 0.542 nan 8.370 nan 0.000 0.464 100 K N 0.967 121.326 120.400 -0.068 0.000 2.063 100 K HA -0.140 4.181 4.320 0.001 0.000 0.208 100 K C 1.998 178.545 176.600 -0.088 0.000 1.048 100 K CA 1.370 57.586 56.287 -0.117 0.000 0.928 100 K CB -0.059 32.366 32.500 -0.124 0.000 0.713 100 K HN 0.034 nan 8.250 nan 0.000 0.442 101 A N 0.897 123.688 122.820 -0.048 0.000 1.851 101 A HA -0.163 4.157 4.320 0.001 0.000 0.216 101 A C 2.294 179.835 177.584 -0.072 0.000 1.195 101 A CA 1.891 53.904 52.037 -0.039 0.000 0.622 101 A CB -1.064 17.938 19.000 0.003 0.000 0.831 101 A HN 0.249 nan 8.150 nan 0.000 0.444 102 V N -0.229 119.623 119.914 -0.103 0.000 2.295 102 V HA -0.168 3.952 4.120 0.001 0.000 0.246 102 V C 2.899 178.855 176.094 -0.229 0.000 1.049 102 V CA 2.371 64.546 62.300 -0.209 0.000 1.024 102 V CB -0.942 30.585 31.823 -0.493 0.000 0.648 102 V HN 0.651 nan 8.190 nan 0.000 0.447 103 A N -0.537 122.147 122.820 -0.226 0.000 1.903 103 A HA -0.215 4.105 4.320 0.001 0.000 0.219 103 A C 2.328 179.817 177.584 -0.158 0.000 1.191 103 A CA 2.608 54.520 52.037 -0.208 0.000 0.638 103 A CB -0.951 17.945 19.000 -0.172 0.000 0.823 103 A HN 0.471 nan 8.150 nan 0.000 0.451 104 V N -1.511 118.330 119.914 -0.121 0.000 2.427 104 V HA -0.257 3.863 4.120 0.001 0.000 0.248 104 V C 2.619 178.666 176.094 -0.079 0.000 1.051 104 V CA 1.735 63.983 62.300 -0.086 0.000 1.048 104 V CB -1.037 30.745 31.823 -0.068 0.000 0.666 104 V HN 0.795 nan 8.190 nan 0.000 0.456 105 C N -0.181 119.065 119.300 -0.090 0.000 2.453 105 C HA -0.095 4.366 4.460 0.001 0.000 0.277 105 C C 2.636 177.580 174.990 -0.077 0.000 1.262 105 C CA 0.929 59.903 59.018 -0.074 0.000 1.718 105 C CB -1.045 26.649 27.740 -0.076 0.000 2.031 105 C HN 0.562 nan 8.230 nan 0.000 0.480 106 L N 0.422 121.566 121.223 -0.132 0.000 2.079 106 L HA -0.163 4.177 4.340 0.001 0.000 0.210 106 L C 2.951 179.789 176.870 -0.053 0.000 1.081 106 L CA 1.835 56.592 54.840 -0.138 0.000 0.752 106 L CB -0.836 40.999 42.059 -0.374 0.000 0.896 106 L HN 0.404 nan 8.230 nan 0.000 0.433 107 R N 0.835 121.294 120.500 -0.068 0.000 2.070 107 R HA -0.207 4.134 4.340 0.001 0.000 0.233 107 R C 2.375 178.667 176.300 -0.013 0.000 1.137 107 R CA 1.674 57.753 56.100 -0.035 0.000 0.945 107 R CB -0.194 30.080 30.300 -0.044 0.000 0.845 107 R HN 0.185 nan 8.270 nan 0.000 0.430 108 K N 0.139 120.527 120.400 -0.019 0.000 2.281 108 K HA -0.105 4.215 4.320 0.001 0.000 0.203 108 K C 0.363 176.968 176.600 0.009 0.000 1.046 108 K CA 1.234 57.517 56.287 -0.008 0.000 0.938 108 K CB 0.030 32.521 32.500 -0.015 0.000 0.737 108 K HN 0.256 nan 8.250 nan 0.000 0.458 109 N N 1.019 119.730 118.700 0.020 0.000 2.321 109 N HA 0.061 4.801 4.740 0.001 0.000 0.242 109 N C 0.871 176.432 175.510 0.086 0.000 1.141 109 N CA -0.002 53.076 53.050 0.047 0.000 0.864 109 N CB 0.535 39.049 38.487 0.045 0.000 1.100 109 N HN 0.172 nan 8.380 nan 0.000 0.510 110 L N 0.944 122.209 121.223 0.070 0.000 2.141 110 L HA -0.145 4.196 4.340 0.001 0.000 0.209 110 L C 2.205 179.133 176.870 0.097 0.000 1.094 110 L CA 0.823 55.713 54.840 0.083 0.000 0.763 110 L CB -0.279 41.790 42.059 0.016 0.000 0.908 110 L HN 0.246 nan 8.230 nan 0.000 0.437 111 N N -0.417 118.322 118.700 0.066 0.000 2.430 111 N HA -0.179 4.561 4.740 0.001 0.000 0.186 111 N C 1.255 176.809 175.510 0.073 0.000 1.032 111 N CA 1.804 54.888 53.050 0.057 0.000 0.893 111 N CB -0.622 37.887 38.487 0.036 0.000 0.957 111 N HN 0.427 nan 8.380 nan 0.000 0.442 112 T N -4.971 109.643 114.554 0.099 0.000 3.200 112 T HA 0.103 4.453 4.350 0.001 0.000 0.284 112 T C -0.085 174.694 174.700 0.131 0.000 1.009 112 T CA -0.853 61.303 62.100 0.093 0.000 0.907 112 T CB -1.029 67.887 68.868 0.080 0.000 1.120 112 T HN 0.189 nan 8.240 nan 0.000 0.534 113 Y N 3.091 123.418 120.300 0.045 0.000 2.650 113 Y HA 0.356 4.906 4.550 0.002 0.000 0.331 113 Y C 0.026 175.960 175.900 0.057 0.000 1.165 113 Y CA -0.438 57.705 58.100 0.072 0.000 1.473 113 Y CB 0.272 38.728 38.460 -0.006 0.000 1.224 113 Y HN 0.156 nan 8.280 nan 0.000 0.533 114 N N 6.109 124.610 118.700 -0.332 0.000 2.501 114 N HA 0.066 4.806 4.740 0.001 0.000 0.245 114 N C 0.631 175.784 175.510 -0.595 0.000 0.974 114 N CA -0.332 52.414 53.050 -0.507 0.000 0.941 114 N CB 1.369 39.229 38.487 -1.045 0.000 1.122 114 N HN 0.830 nan 8.380 nan 0.000 0.507 115 K N 3.199 123.423 120.400 -0.294 0.000 2.286 115 K HA -0.084 4.237 4.320 0.001 0.000 0.203 115 K C 1.077 177.424 176.600 -0.423 0.000 1.045 115 K CA 1.546 57.745 56.287 -0.147 0.000 0.935 115 K CB 0.258 32.807 32.500 0.082 0.000 0.737 115 K HN 0.425 nan 8.250 nan 0.000 0.460 116 K N -0.804 119.245 120.400 -0.586 0.000 2.217 116 K HA -0.093 4.227 4.320 0.001 0.000 0.202 116 K C 1.236 177.434 176.600 -0.670 0.000 1.051 116 K CA 0.803 56.549 56.287 -0.901 0.000 0.952 116 K CB -0.028 32.176 32.500 -0.493 0.000 0.736 116 K HN 0.177 nan 8.250 nan 0.000 0.453 117 Y N 0.889 120.842 120.300 -0.578 0.000 2.632 117 Y HA -0.064 4.487 4.550 0.001 0.000 0.301 117 Y C 2.105 177.725 175.900 -0.468 0.000 1.172 117 Y CA 0.379 58.159 58.100 -0.534 0.000 1.328 117 Y CB -0.697 37.202 38.460 -0.935 0.000 1.016 117 Y HN -0.019 nan 8.280 nan 0.000 0.529 118 T N -0.712 113.652 114.554 -0.316 0.000 3.043 118 T HA -0.087 4.264 4.350 0.001 0.000 0.263 118 T C 0.163 174.883 174.700 0.033 0.000 1.094 118 T CA 0.919 62.978 62.100 -0.068 0.000 1.127 118 T CB -0.247 68.639 68.868 0.030 0.000 0.905 118 T HN 0.501 nan 8.240 nan 0.000 0.490 119 Y N -0.063 120.202 120.300 -0.059 0.000 2.614 119 Y HA 0.500 5.051 4.550 0.000 0.000 0.296 119 Y C -0.164 175.584 175.900 -0.253 0.000 0.942 119 Y CA -2.683 55.309 58.100 -0.181 0.000 1.111 119 Y CB -1.424 36.955 38.460 -0.136 0.000 1.182 119 Y HN 0.138 nan 8.280 nan 0.000 0.624 120 Y N -0.452 119.740 120.300 -0.181 0.000 2.511 120 Y HA 0.583 5.134 4.550 0.000 0.000 0.347 120 Y C -2.347 173.255 175.900 -0.497 0.000 1.257 120 Y CA -3.160 54.742 58.100 -0.330 0.000 1.469 120 Y CB -0.193 38.203 38.460 -0.106 0.000 1.353 120 Y HN 0.064 nan 8.280 nan 0.000 0.617 121 P HA -0.055 nan 4.420 nan 0.000 0.263 121 P C -0.436 176.416 177.300 -0.746 0.000 1.175 121 P CA 0.316 62.770 63.100 -1.076 0.000 0.761 121 P CB 0.482 30.898 31.700 -2.141 0.000 0.794 125 W N 1.586 122.831 121.300 -0.092 0.000 2.658 125 W HA 0.339 4.999 4.660 0.000 0.000 0.263 125 W C 0.591 177.064 176.519 -0.076 0.000 1.274 125 W CA -0.025 57.276 57.345 -0.074 0.000 1.343 125 W CB -0.090 29.252 29.460 -0.197 0.000 1.106 125 W HN 0.125 nan 8.180 nan 0.000 0.615 126 C N 1.917 121.312 119.300 0.158 0.000 2.541 126 C HA 0.294 4.754 4.460 0.001 0.000 0.405 126 C C 1.003 176.006 174.990 0.021 0.000 1.345 126 C CA -0.686 58.329 59.018 -0.006 0.000 1.677 126 C CB -1.107 26.567 27.740 -0.111 0.000 2.361 126 C HN -0.058 nan 8.230 nan 0.000 0.583 127 K N 0.849 121.286 120.400 0.062 0.000 2.576 127 K HA 0.235 4.556 4.320 0.001 0.000 0.209 127 K C 0.993 177.617 176.600 0.040 0.000 1.049 127 K CA -0.028 56.295 56.287 0.061 0.000 1.140 127 K CB 0.480 33.038 32.500 0.097 0.000 0.871 127 K HN 0.626 nan 8.250 nan 0.000 0.479 128 G N 0.445 109.258 108.800 0.022 0.000 2.553 128 G HA2 0.089 4.050 3.960 0.001 0.000 0.278 128 G HA3 0.089 4.050 3.960 0.001 0.000 0.278 128 G C -0.348 174.572 174.900 0.033 0.000 1.349 128 G CA -0.471 44.642 45.100 0.021 0.000 1.037 128 G HN 0.067 nan 8.290 nan 0.000 0.508 129 D N -0.007 120.414 120.400 0.035 0.000 2.304 129 D HA 0.118 4.759 4.640 0.001 0.000 0.247 129 D C 0.698 177.036 176.300 0.063 0.000 1.089 129 D CA -0.206 53.818 54.000 0.040 0.000 0.910 129 D CB 1.491 42.308 40.800 0.028 0.000 1.199 129 D HN -0.062 nan 8.370 nan 0.000 0.426 130 I N 1.845 122.452 120.570 0.062 0.000 2.919 130 I HA -0.150 4.021 4.170 0.001 0.000 0.299 130 I C 1.107 177.273 176.117 0.083 0.000 1.221 130 I CA 0.616 61.967 61.300 0.085 0.000 1.424 130 I CB -0.641 37.397 38.000 0.063 0.000 1.358 130 I HN 0.311 nan 8.210 nan 0.000 0.551 131 E N 6.527 126.799 120.200 0.120 0.000 2.392 131 E HA 0.094 4.444 4.350 0.001 0.000 0.264 131 E C -0.414 176.192 176.600 0.011 0.000 1.024 131 E CA 0.035 56.463 56.400 0.047 0.000 0.903 131 E CB 0.583 30.272 29.700 -0.018 0.000 0.963 131 E HN 0.301 nan 8.360 nan 0.000 0.432 132 K N 2.990 123.381 120.400 -0.014 0.000 2.240 132 K HA 0.312 4.632 4.320 0.001 0.000 0.271 132 K C -0.447 176.130 176.600 -0.038 0.000 1.018 132 K CA -0.818 55.459 56.287 -0.016 0.000 0.874 132 K CB 0.942 33.435 32.500 -0.011 0.000 1.098 132 K HN 0.544 nan 8.250 nan 0.000 0.458 133 C N 0.000 119.279 119.300 -0.035 0.000 2.653 133 C HA 0.000 4.460 4.460 0.001 0.000 0.325 133 C CA 0.000 58.990 59.018 -0.047 0.000 1.963 133 C CB 0.000 27.720 27.740 -0.034 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568