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 2qr0_1_O DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.013 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.342 121.266 119.914 0.017 0.000 2.655 14 V HA 0.244 4.364 4.120 0.000 0.000 0.300 14 V C 0.170 176.279 176.094 0.024 0.000 1.044 14 V CA -0.496 61.817 62.300 0.022 0.000 1.095 14 V CB 0.876 32.715 31.823 0.027 0.000 0.952 14 V HN 0.456 nan 8.190 nan 0.000 0.485 15 V N 6.024 125.954 119.914 0.026 0.000 2.498 15 V HA 0.251 4.372 4.120 0.000 0.000 0.279 15 V C 0.578 176.696 176.094 0.041 0.000 1.048 15 V CA -0.797 61.518 62.300 0.025 0.000 0.967 15 V CB 0.801 32.633 31.823 0.015 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.473 16 K N 3.287 123.716 120.400 0.047 0.000 2.138 16 K HA 0.240 4.560 4.320 0.000 0.000 0.251 16 K C 0.853 177.520 176.600 0.111 0.000 1.015 16 K CA -0.444 55.893 56.287 0.084 0.000 0.917 16 K CB 0.926 33.473 32.500 0.079 0.000 1.021 16 K HN 0.511 nan 8.250 nan 0.000 0.485 17 F N 1.503 121.466 119.950 0.022 0.000 2.069 17 F HA -0.239 4.288 4.527 0.000 0.000 0.298 17 F C 2.038 177.870 175.800 0.053 0.000 1.113 17 F CA 1.728 59.750 58.000 0.036 0.000 1.214 17 F CB -0.014 38.994 39.000 0.014 0.000 0.978 17 F HN 0.351 nan 8.300 nan 0.000 0.474 18 M N 0.281 119.966 119.600 0.142 0.000 2.279 18 M HA -0.186 4.294 4.480 0.000 0.000 0.264 18 M C 1.620 177.901 176.300 -0.031 0.000 1.062 18 M CA 1.392 56.712 55.300 0.034 0.000 1.099 18 M CB -1.222 31.436 32.600 0.098 0.000 1.394 18 M HN 0.185 nan 8.290 nan 0.000 0.426 19 D N -0.187 120.201 120.400 -0.019 0.000 2.103 19 D HA -0.075 4.565 4.640 0.000 0.000 0.199 19 D C 2.234 178.502 176.300 -0.052 0.000 0.978 19 D CA 0.981 54.966 54.000 -0.024 0.000 0.829 19 D CB -0.190 40.606 40.800 -0.007 0.000 0.981 19 D HN 0.134 nan 8.370 nan 0.000 0.464 20 V N 0.590 120.453 119.914 -0.086 0.000 2.295 20 V HA -0.266 3.854 4.120 0.000 0.000 0.246 20 V C 2.202 178.218 176.094 -0.130 0.000 1.049 20 V CA 1.391 63.631 62.300 -0.100 0.000 1.024 20 V CB -0.667 31.093 31.823 -0.105 0.000 0.648 20 V HN 0.173 nan 8.190 nan 0.000 0.447 21 Y N 0.854 120.932 120.300 -0.371 0.000 2.097 21 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 21 Y C 2.750 178.558 175.900 -0.154 0.000 1.152 21 Y CA 2.190 60.090 58.100 -0.334 0.000 1.136 21 Y CB -0.230 37.901 38.460 -0.548 0.000 0.975 21 Y HN 0.260 nan 8.280 nan 0.000 0.498 22 Q N -0.436 119.402 119.800 0.063 0.000 2.124 22 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 22 Q C 2.246 178.195 176.000 -0.085 0.000 0.977 22 Q CA 1.609 57.424 55.803 0.019 0.000 0.850 22 Q CB -0.137 28.607 28.738 0.010 0.000 0.901 22 Q HN 0.488 nan 8.270 nan 0.000 0.429 23 R N 0.062 120.506 120.500 -0.093 0.000 2.193 23 R HA -0.021 4.319 4.340 0.000 0.000 0.213 23 R C 1.738 178.000 176.300 -0.064 0.000 1.055 23 R CA 1.234 57.265 56.100 -0.116 0.000 0.995 23 R CB 0.195 30.461 30.300 -0.057 0.000 0.893 23 R HN 0.122 nan 8.270 nan 0.000 0.459 24 S N -1.125 114.536 115.700 -0.066 0.000 2.601 24 S HA 0.108 4.578 4.470 0.000 0.000 0.244 24 S C -0.349 174.214 174.600 -0.061 0.000 1.001 24 S CA -0.779 57.398 58.200 -0.038 0.000 0.984 24 S CB 0.007 63.161 63.200 -0.076 0.000 0.842 24 S HN 0.184 nan 8.310 nan 0.000 0.474 25 Y N 1.625 121.803 120.300 -0.202 0.000 2.320 25 Y HA 0.440 4.990 4.550 0.000 0.000 0.324 25 Y C 0.620 176.531 175.900 0.018 0.000 1.190 25 Y CA -1.936 56.043 58.100 -0.201 0.000 1.215 25 Y CB 0.935 39.247 38.460 -0.248 0.000 1.221 25 Y HN 0.367 nan 8.280 nan 0.000 0.486 26 c N 9.455 127.637 118.600 -0.697 0.000 2.250 26 c HA 0.111 4.681 4.570 0.000 0.000 0.405 26 c C -0.299 173.706 174.090 -0.142 0.000 1.516 26 c CA 0.435 56.505 56.329 -0.432 0.000 1.412 26 c CB -2.822 39.344 42.510 -0.574 0.000 2.534 26 c HN 0.917 nan 8.230 nan 0.000 0.621 27 H N 4.435 123.414 119.070 -0.151 0.000 3.008 27 H HA 0.667 5.223 4.556 0.000 0.000 0.354 27 H C -3.372 171.935 175.328 -0.036 0.000 1.252 27 H CA -2.347 53.663 56.048 -0.062 0.000 1.117 27 H CB 0.826 30.581 29.762 -0.011 0.000 1.857 27 H HN 0.309 nan 8.280 nan 0.000 0.547 28 P HA 0.383 nan 4.420 nan 0.000 0.276 28 P C -0.458 176.662 177.300 -0.300 0.000 1.230 28 P CA -0.192 62.811 63.100 -0.162 0.000 0.776 28 P CB 1.085 32.776 31.700 -0.015 0.000 0.888 29 I N 0.247 120.652 120.570 -0.274 0.000 2.827 29 I HA 0.240 4.410 4.170 0.000 0.000 0.298 29 I C -0.324 175.710 176.117 -0.138 0.000 1.235 29 I CA -1.230 59.931 61.300 -0.232 0.000 1.021 29 I CB 2.354 40.152 38.000 -0.336 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.244 124.388 120.200 -0.093 0.000 2.383 30 E HA 0.125 4.475 4.350 0.000 0.000 0.257 30 E C -1.188 175.354 176.600 -0.097 0.000 1.079 30 E CA 0.378 56.725 56.400 -0.087 0.000 0.934 30 E CB 0.471 30.133 29.700 -0.063 0.000 0.978 30 E HN 0.508 nan 8.360 nan 0.000 0.462 31 T N 4.801 119.285 114.554 -0.118 0.000 2.856 31 T HA 0.372 4.722 4.350 0.000 0.000 0.283 31 T C -0.234 174.386 174.700 -0.133 0.000 1.008 31 T CA -0.677 61.353 62.100 -0.117 0.000 0.997 31 T CB 0.840 69.633 68.868 -0.125 0.000 0.992 31 T HN 0.379 nan 8.240 nan 0.000 0.454 32 L N 2.967 124.118 121.223 -0.119 0.000 2.255 32 L HA 0.492 4.832 4.340 0.000 0.000 0.289 32 L C -0.534 176.250 176.870 -0.144 0.000 1.046 32 L CA -0.689 54.070 54.840 -0.134 0.000 0.816 32 L CB 0.850 42.847 42.059 -0.104 0.000 1.197 32 L HN 0.345 nan 8.230 nan 0.000 0.427 33 V N 2.275 122.070 119.914 -0.198 0.000 2.435 33 V HA 0.211 4.331 4.120 0.000 0.000 0.290 33 V C 0.076 176.045 176.094 -0.208 0.000 1.030 33 V CA -0.777 61.404 62.300 -0.200 0.000 0.881 33 V CB 1.835 33.506 31.823 -0.254 0.000 0.983 33 V HN 0.575 nan 8.190 nan 0.000 0.445 34 D N 2.964 123.288 120.400 -0.126 0.000 2.390 34 D HA 0.174 4.814 4.640 0.000 0.000 0.249 34 D C 1.115 177.356 176.300 -0.099 0.000 1.144 34 D CA 0.150 54.101 54.000 -0.082 0.000 0.880 34 D CB 1.291 42.096 40.800 0.008 0.000 1.182 34 D HN 0.450 nan 8.370 nan 0.000 0.451 35 I N 3.412 123.904 120.570 -0.130 0.000 2.286 35 I HA -0.261 3.909 4.170 0.000 0.000 0.248 35 I C 2.017 178.144 176.117 0.018 0.000 1.115 35 I CA 0.417 61.609 61.300 -0.179 0.000 1.392 35 I CB -0.165 37.608 38.000 -0.377 0.000 1.065 35 I HN 0.416 nan 8.210 nan 0.000 0.418 36 F N 1.456 121.404 119.950 -0.004 0.000 2.126 36 F HA -0.292 4.235 4.527 0.000 0.000 0.299 36 F C 2.716 178.543 175.800 0.045 0.000 1.096 36 F CA 1.725 59.781 58.000 0.093 0.000 1.255 36 F CB -0.996 38.078 39.000 0.123 0.000 0.997 36 F HN 0.184 nan 8.300 nan 0.000 0.479 37 Q N -0.200 119.705 119.800 0.175 0.000 2.135 37 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 37 Q C 2.025 178.048 176.000 0.037 0.000 0.981 37 Q CA 1.701 57.541 55.803 0.062 0.000 0.856 37 Q CB 0.032 28.785 28.738 0.024 0.000 0.902 37 Q HN 0.311 nan 8.270 nan 0.000 0.425 38 E N -0.490 119.712 120.200 0.004 0.000 2.051 38 E HA -0.075 4.275 4.350 0.000 0.000 0.189 38 E C -0.094 176.579 176.600 0.123 0.000 0.979 38 E CA 0.773 57.154 56.400 -0.032 0.000 0.803 38 E CB 0.237 29.829 29.700 -0.180 0.000 0.761 38 E HN 0.305 nan 8.360 nan 0.000 0.451 39 Y N 0.964 121.300 120.300 0.061 0.000 2.842 39 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 39 Y C -1.683 174.261 175.900 0.073 0.000 1.019 39 Y CA -3.467 54.655 58.100 0.036 0.000 1.258 39 Y CB 0.917 39.373 38.460 -0.006 0.000 1.106 39 Y HN 0.002 nan 8.280 nan 0.000 0.545 40 P HA 0.019 nan 4.420 nan 0.000 0.240 40 P C 0.295 177.564 177.300 -0.051 0.000 1.190 40 P CA 0.782 63.858 63.100 -0.040 0.000 0.781 40 P CB 0.691 32.351 31.700 -0.066 0.000 0.931 41 D N 0.156 120.563 120.400 0.011 0.000 2.277 41 D HA -0.043 4.597 4.640 0.000 0.000 0.208 41 D C 0.563 176.872 176.300 0.015 0.000 0.962 41 D CA 0.747 54.741 54.000 -0.010 0.000 0.865 41 D CB -0.147 40.635 40.800 -0.030 0.000 0.939 41 D HN 0.266 nan 8.370 nan 0.000 0.510 42 E N 1.254 121.501 120.200 0.079 0.000 1.924 42 E HA 0.157 4.507 4.350 0.000 0.000 0.261 42 E C 1.114 177.881 176.600 0.279 0.000 1.088 42 E CA -0.073 56.380 56.400 0.088 0.000 0.909 42 E CB 0.722 30.485 29.700 0.106 0.000 1.112 42 E HN 0.380 nan 8.360 nan 0.000 0.425 43 I N -0.115 120.581 120.570 0.209 0.000 3.790 43 I HA -0.081 4.089 4.170 0.000 0.000 0.305 43 I C 1.889 178.174 176.117 0.281 0.000 1.253 43 I CA -0.060 61.425 61.300 0.307 0.000 1.355 43 I CB -0.257 37.821 38.000 0.129 0.000 1.137 43 I HN 0.172 nan 8.210 nan 0.000 0.435 44 E N 2.360 122.709 120.200 0.249 0.000 2.187 44 E HA -0.207 4.143 4.350 0.000 0.000 0.199 44 E C 0.282 177.034 176.600 0.253 0.000 1.004 44 E CA 1.289 57.847 56.400 0.264 0.000 0.813 44 E CB -0.697 29.194 29.700 0.318 0.000 0.736 44 E HN 0.556 nan 8.360 nan 0.000 0.468 45 Y N 0.339 120.569 120.300 -0.118 0.000 2.316 45 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 45 Y C 0.918 176.492 175.900 -0.544 0.000 1.267 45 Y CA -1.090 56.792 58.100 -0.364 0.000 1.311 45 Y CB 1.073 39.161 38.460 -0.621 0.000 1.267 45 Y HN -0.181 nan 8.280 nan 0.000 0.516 46 I N 2.918 123.262 120.570 -0.376 0.000 2.378 46 I HA 0.205 4.375 4.170 0.000 0.000 0.291 46 I C -1.135 174.742 176.117 -0.401 0.000 0.992 46 I CA -0.621 60.447 61.300 -0.387 0.000 1.154 46 I CB 1.147 39.030 38.000 -0.195 0.000 1.315 46 I HN 0.395 nan 8.210 nan 0.000 0.448 47 F N 5.308 125.219 119.950 -0.065 0.000 2.420 47 F HA 0.445 4.972 4.527 0.000 0.000 0.342 47 F C 0.438 176.211 175.800 -0.045 0.000 1.113 47 F CA -0.634 57.351 58.000 -0.026 0.000 1.059 47 F CB 1.134 40.117 39.000 -0.028 0.000 1.128 47 F HN 0.245 nan 8.300 nan 0.000 0.475 48 K N 5.373 125.872 120.400 0.166 0.000 2.463 48 K HA 0.409 4.729 4.320 0.000 0.000 0.255 48 K C -2.742 173.902 176.600 0.074 0.000 0.942 48 K CA -2.077 54.256 56.287 0.077 0.000 0.814 48 K CB 1.892 34.413 32.500 0.034 0.000 1.122 48 K HN 0.240 nan 8.250 nan 0.000 0.425 49 P HA -0.010 nan 4.420 nan 0.000 0.272 49 P C 0.361 177.677 177.300 0.026 0.000 1.230 49 P CA -0.121 62.987 63.100 0.014 0.000 0.788 49 P CB 1.075 32.762 31.700 -0.021 0.000 0.949 50 S N -0.082 115.621 115.700 0.006 0.000 2.522 50 S HA 0.008 4.478 4.470 0.000 0.000 0.227 50 S C 0.973 175.539 174.600 -0.056 0.000 0.986 50 S CA 0.234 58.437 58.200 0.005 0.000 0.929 50 S CB -1.142 62.045 63.200 -0.022 0.000 0.769 50 S HN 0.735 nan 8.310 nan 0.000 0.529 51 C N 0.089 119.334 119.300 -0.092 0.000 3.080 51 C HA 0.960 5.420 4.460 0.000 0.000 0.307 51 C C -0.568 174.295 174.990 -0.213 0.000 1.311 51 C CA -0.597 58.326 59.018 -0.159 0.000 1.533 51 C CB 1.207 28.875 27.740 -0.120 0.000 1.970 51 C HN 0.632 nan 8.230 nan 0.000 0.467 52 V N -2.617 117.105 119.914 -0.320 0.000 3.007 52 V HA 0.894 5.014 4.120 0.000 0.000 0.311 52 V C -3.016 172.892 176.094 -0.310 0.000 1.120 52 V CA -1.906 60.178 62.300 -0.360 0.000 0.980 52 V CB 1.932 33.367 31.823 -0.648 0.000 1.033 52 V HN 0.899 nan 8.190 nan 0.000 0.429 53 P HA 0.560 nan 4.420 nan 0.000 0.291 53 P C -1.074 176.113 177.300 -0.189 0.000 1.340 53 P CA -0.121 62.872 63.100 -0.178 0.000 0.799 53 P CB 1.049 32.677 31.700 -0.120 0.000 0.917 54 L N 3.290 124.393 121.223 -0.201 0.000 2.323 54 L HA 0.578 4.918 4.340 0.000 0.000 0.265 54 L C 0.567 177.342 176.870 -0.160 0.000 1.012 54 L CA -1.265 53.462 54.840 -0.188 0.000 0.820 54 L CB 1.774 43.687 42.059 -0.243 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.520 122.035 119.600 -0.141 0.000 2.120 55 M HA 0.412 4.892 4.480 0.000 0.000 0.354 55 M C -0.538 175.646 176.300 -0.193 0.000 1.287 55 M CA -0.055 55.170 55.300 -0.125 0.000 1.103 55 M CB 0.503 33.063 32.600 -0.068 0.000 1.623 55 M HN 0.415 nan 8.290 nan 0.000 0.471 56 R N 1.284 121.681 120.500 -0.172 0.000 2.771 56 R HA 0.439 4.779 4.340 0.000 0.000 0.274 56 R C -1.255 175.052 176.300 0.011 0.000 0.987 56 R CA -0.606 55.395 56.100 -0.166 0.000 0.908 56 R CB 1.826 31.996 30.300 -0.217 0.000 1.213 56 R HN 0.680 nan 8.270 nan 0.000 0.468 57 c N 2.153 120.903 118.600 0.250 0.000 2.619 57 c HA 0.488 5.058 4.570 0.000 0.000 0.389 57 c C 1.205 175.272 174.090 -0.039 0.000 1.314 57 c CA 0.037 56.397 56.329 0.051 0.000 1.678 57 c CB -0.776 41.741 42.510 0.011 0.000 2.398 57 c HN 0.781 nan 8.230 nan 0.000 0.582 58 G N 1.786 110.511 108.800 -0.126 0.000 3.108 58 G HA2 0.839 4.799 3.960 0.000 0.000 0.268 58 G HA3 0.839 4.799 3.960 0.000 0.000 0.268 58 G C -0.173 174.645 174.900 -0.137 0.000 1.361 58 G CA 0.167 45.193 45.100 -0.123 0.000 1.047 58 G HN 1.464 nan 8.290 nan 0.000 0.540 59 G N -2.426 106.313 108.800 -0.102 0.000 2.746 59 G HA2 0.299 4.259 3.960 0.000 0.000 0.685 59 G HA3 0.299 4.259 3.960 0.000 0.000 0.685 59 G C 0.011 174.841 174.900 -0.117 0.000 1.350 59 G CA -0.175 44.876 45.100 -0.083 0.000 0.837 59 G HN 2.064 nan 8.290 nan 0.000 0.564 60 C N -1.466 117.759 119.300 -0.124 0.000 2.435 60 C HA 0.736 5.196 4.460 0.000 0.000 0.333 60 C C 1.544 176.436 174.990 -0.163 0.000 1.202 60 C CA -0.224 58.724 59.018 -0.116 0.000 1.830 60 C CB 0.877 28.576 27.740 -0.069 0.000 2.326 60 C HN 1.100 nan 8.230 nan 0.000 0.507 61 c N 1.446 119.977 118.600 -0.114 0.000 2.696 61 c HA 0.194 4.764 4.570 0.000 0.000 0.264 61 c C 0.696 174.842 174.090 0.093 0.000 1.288 61 c CA 0.029 56.324 56.329 -0.057 0.000 1.717 61 c CB -2.009 40.468 42.510 -0.056 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.176 120.909 118.700 0.055 0.000 2.746 62 N HA -0.142 4.598 4.740 0.000 0.000 0.250 62 N C -0.925 174.642 175.510 0.095 0.000 1.055 62 N CA 1.520 54.626 53.050 0.094 0.000 0.699 62 N CB -1.141 37.446 38.487 0.166 0.000 0.919 62 N HN 0.747 nan 8.380 nan 0.000 0.548 63 D N -0.715 119.721 120.400 0.060 0.000 2.625 63 D HA 0.035 4.675 4.640 0.000 0.000 0.203 63 D C 0.279 176.596 176.300 0.029 0.000 1.230 63 D CA -0.340 53.690 54.000 0.050 0.000 0.784 63 D CB 0.841 41.675 40.800 0.057 0.000 1.936 63 D HN -0.121 nan 8.370 nan 0.000 0.522 64 E N 1.737 121.953 120.200 0.026 0.000 2.268 64 E HA -0.025 4.325 4.350 0.000 0.000 0.195 64 E C 1.550 178.157 176.600 0.012 0.000 0.995 64 E CA 0.727 57.137 56.400 0.016 0.000 0.836 64 E CB 0.175 29.884 29.700 0.016 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 G N 0.270 109.080 108.800 0.015 0.000 3.181 65 G HA2 0.226 4.186 3.960 0.000 0.000 0.219 65 G HA3 0.226 4.186 3.960 0.000 0.000 0.219 65 G C 0.448 175.353 174.900 0.010 0.000 1.182 65 G CA -0.085 45.023 45.100 0.012 0.000 0.791 65 G HN -0.013 nan 8.290 nan 0.000 0.537 66 L N 0.080 121.308 121.223 0.008 0.000 2.388 66 L HA 0.562 4.902 4.340 0.000 0.000 0.264 66 L C -0.637 176.224 176.870 -0.014 0.000 0.998 66 L CA -1.090 53.750 54.840 0.001 0.000 0.817 66 L CB 2.554 44.620 42.059 0.012 0.000 1.338 66 L HN 0.281 nan 8.230 nan 0.000 0.414 67 E N 0.419 120.603 120.200 -0.026 0.000 2.312 67 E HA 0.434 4.784 4.350 0.000 0.000 0.267 67 E C -1.370 175.191 176.600 -0.065 0.000 0.894 67 E CA -0.884 55.491 56.400 -0.042 0.000 0.773 67 E CB 2.219 31.898 29.700 -0.034 0.000 1.241 67 E HN 0.496 nan 8.360 nan 0.000 0.432 68 c N 3.131 121.680 118.600 -0.086 0.000 2.303 68 c HA 0.633 5.203 4.570 0.000 0.000 0.341 68 c C -0.005 174.026 174.090 -0.099 0.000 1.244 68 c CA -0.026 56.234 56.329 -0.115 0.000 1.765 68 c CB -1.209 41.212 42.510 -0.148 0.000 2.379 68 c HN 0.527 nan 8.230 nan 0.000 0.530 69 V N 4.813 124.663 119.914 -0.107 0.000 3.040 69 V HA 0.834 4.954 4.120 0.000 0.000 0.312 69 V C -2.688 173.301 176.094 -0.175 0.000 1.115 69 V CA -2.009 60.215 62.300 -0.127 0.000 0.998 69 V CB 1.876 33.642 31.823 -0.096 0.000 1.042 69 V HN 0.710 nan 8.190 nan 0.000 0.433 70 P HA 0.411 nan 4.420 nan 0.000 0.279 70 P C 0.020 177.207 177.300 -0.188 0.000 1.252 70 P CA 0.267 63.164 63.100 -0.337 0.000 0.811 70 P CB 1.894 33.135 31.700 -0.764 0.000 1.035 71 T N -2.583 111.894 114.554 -0.128 0.000 3.174 71 T HA 0.134 4.484 4.350 0.000 0.000 0.252 71 T C 0.359 175.030 174.700 -0.048 0.000 0.984 71 T CA 0.090 62.148 62.100 -0.070 0.000 1.113 71 T CB -0.454 68.389 68.868 -0.041 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.720 121.900 120.200 -0.033 0.000 2.081 72 E HA 0.302 4.652 4.350 0.000 0.000 0.281 72 E C -0.974 175.635 176.600 0.015 0.000 0.986 72 E CA -0.305 56.093 56.400 -0.005 0.000 0.796 72 E CB 0.753 30.458 29.700 0.008 0.000 1.085 72 E HN 0.485 nan 8.360 nan 0.000 0.398 73 E N 1.892 122.109 120.200 0.029 0.000 2.227 73 E HA 0.422 4.772 4.350 0.000 0.000 0.268 73 E C -0.661 175.977 176.600 0.063 0.000 0.990 73 E CA -0.640 55.808 56.400 0.080 0.000 0.856 73 E CB 1.860 31.612 29.700 0.086 0.000 1.159 73 E HN 0.547 nan 8.360 nan 0.000 0.401 74 S N 1.507 117.251 115.700 0.072 0.000 2.705 74 S HA 0.508 4.978 4.470 0.000 0.000 0.280 74 S C -1.035 173.593 174.600 0.046 0.000 1.174 74 S CA -1.076 57.153 58.200 0.048 0.000 0.823 74 S CB 1.408 64.631 63.200 0.038 0.000 1.162 74 S HN 0.386 nan 8.310 nan 0.000 0.487 75 N N 0.218 118.939 118.700 0.036 0.000 2.269 75 N HA 0.630 5.370 4.740 0.000 0.000 0.304 75 N C -1.537 173.994 175.510 0.036 0.000 1.072 75 N CA -0.415 52.657 53.050 0.036 0.000 0.802 75 N CB 1.937 40.439 38.487 0.026 0.000 1.348 75 N HN 0.788 nan 8.380 nan 0.000 0.484 76 I N 0.288 120.889 120.570 0.052 0.000 2.647 76 I HA 0.384 4.554 4.170 0.000 0.000 0.295 76 I C -0.809 175.354 176.117 0.077 0.000 1.078 76 I CA -0.315 61.020 61.300 0.058 0.000 1.048 76 I CB 1.864 39.900 38.000 0.059 0.000 1.239 76 I HN 0.279 nan 8.210 nan 0.000 0.421 77 T N 8.061 122.646 114.554 0.053 0.000 2.797 77 T HA 0.600 4.950 4.350 0.000 0.000 0.279 77 T C -0.511 174.229 174.700 0.067 0.000 0.991 77 T CA -0.483 61.638 62.100 0.034 0.000 0.979 77 T CB 1.236 70.105 68.868 0.002 0.000 0.943 77 T HN 0.442 nan 8.240 nan 0.000 0.444 78 M N 2.360 122.019 119.600 0.098 0.000 2.464 78 M HA 0.365 4.845 4.480 0.000 0.000 0.308 78 M C -0.320 176.031 176.300 0.084 0.000 1.127 78 M CA -0.842 54.528 55.300 0.118 0.000 0.913 78 M CB 2.537 35.265 32.600 0.214 0.000 1.689 78 M HN 0.407 nan 8.290 nan 0.000 0.445 79 Q N 3.139 122.975 119.800 0.059 0.000 2.286 79 Q HA 0.386 4.726 4.340 0.000 0.000 0.267 79 Q C -0.971 175.065 176.000 0.060 0.000 1.028 79 Q CA 0.267 56.097 55.803 0.046 0.000 0.901 79 Q CB 0.900 29.657 28.738 0.033 0.000 1.183 79 Q HN 0.413 nan 8.270 nan 0.000 0.392 80 I N 3.215 123.824 120.570 0.065 0.000 2.545 80 I HA 0.228 4.398 4.170 0.000 0.000 0.292 80 I C -0.164 176.000 176.117 0.078 0.000 1.040 80 I CA -1.123 60.231 61.300 0.091 0.000 1.068 80 I CB 1.591 39.672 38.000 0.135 0.000 1.251 80 I HN 0.639 nan 8.210 nan 0.000 0.424 81 M N 7.420 127.069 119.600 0.080 0.000 2.188 81 M HA 0.273 4.753 4.480 0.000 0.000 0.354 81 M C -0.555 175.807 176.300 0.104 0.000 1.342 81 M CA 0.589 55.921 55.300 0.053 0.000 1.117 81 M CB -0.038 32.588 32.600 0.043 0.000 1.670 81 M HN 0.407 nan 8.290 nan 0.000 0.466 82 R N 6.655 127.166 120.500 0.020 0.000 2.358 82 R HA 0.539 4.879 4.340 0.000 0.000 0.309 82 R C -1.084 175.187 176.300 -0.048 0.000 1.026 82 R CA -0.494 55.641 56.100 0.058 0.000 0.909 82 R CB 0.394 30.817 30.300 0.204 0.000 1.153 82 R HN 0.727 nan 8.270 nan 0.000 0.515 83 I N 2.272 122.780 120.570 -0.105 0.000 2.428 83 I HA 0.205 4.375 4.170 0.000 0.000 0.289 83 I C 0.334 176.311 176.117 -0.233 0.000 1.019 83 I CA -0.340 60.885 61.300 -0.125 0.000 1.351 83 I CB 1.153 39.092 38.000 -0.103 0.000 1.412 83 I HN 0.381 nan 8.210 nan 0.000 0.513 84 K N 8.008 128.272 120.400 -0.226 0.000 2.579 84 K HA 0.387 4.707 4.320 0.000 0.000 0.225 84 K C -2.542 173.972 176.600 -0.143 0.000 0.992 84 K CA -1.764 54.370 56.287 -0.256 0.000 1.018 84 K CB 1.132 33.410 32.500 -0.370 0.000 1.249 84 K HN 0.178 nan 8.250 nan 0.000 0.489 85 P HA -0.116 nan 4.420 nan 0.000 0.263 85 P C -0.728 176.550 177.300 -0.038 0.000 1.175 85 P CA 0.702 63.725 63.100 -0.128 0.000 0.761 85 P CB 0.227 31.884 31.700 -0.072 0.000 0.794 86 H N -0.351 118.691 119.070 -0.047 0.000 2.899 86 H HA -0.201 4.355 4.556 0.000 0.000 0.282 86 H C 0.654 175.953 175.328 -0.048 0.000 1.198 86 H CA 1.435 57.460 56.048 -0.040 0.000 1.140 86 H CB -1.550 28.194 29.762 -0.030 0.000 1.317 86 H HN 0.588 nan 8.280 nan 0.000 0.375 87 Q N -0.827 118.972 119.800 -0.002 0.000 1.914 87 Q HA 0.458 4.798 4.340 0.000 0.000 0.153 87 Q C 0.646 176.603 176.000 -0.071 0.000 0.517 87 Q CA 0.480 56.263 55.803 -0.034 0.000 0.790 87 Q CB 1.902 30.607 28.738 -0.056 0.000 0.992 87 Q HN 0.379 nan 8.270 nan 0.000 0.318 88 G N 0.271 109.009 108.800 -0.104 0.000 2.466 88 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 88 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 88 G C -2.034 172.814 174.900 -0.086 0.000 1.460 88 G CA -0.723 44.316 45.100 -0.102 0.000 0.791 88 G HN 0.224 nan 8.290 nan 0.000 0.505 89 Q N -0.525 119.263 119.800 -0.020 0.000 2.399 89 Q HA 0.838 5.178 4.340 0.000 0.000 0.276 89 Q C -1.013 175.131 176.000 0.239 0.000 1.098 89 Q CA -1.205 54.657 55.803 0.099 0.000 0.827 89 Q CB 2.900 31.658 28.738 0.033 0.000 1.386 89 Q HN 0.919 nan 8.270 nan 0.000 0.443 90 H N -1.011 118.046 119.070 -0.021 0.000 3.024 90 H HA 0.338 4.894 4.556 0.000 0.000 0.324 90 H C -1.439 173.916 175.328 0.046 0.000 1.347 90 H CA -1.230 54.824 56.048 0.011 0.000 1.182 90 H CB 0.368 30.137 29.762 0.012 0.000 1.889 90 H HN 0.595 nan 8.280 nan 0.000 0.528 91 I N 2.179 122.771 120.570 0.038 0.000 2.308 91 I HA 0.363 4.533 4.170 0.000 0.000 0.293 91 I C 1.108 177.200 176.117 -0.043 0.000 1.078 91 I CA 0.375 61.666 61.300 -0.014 0.000 1.292 91 I CB 0.218 38.234 38.000 0.026 0.000 1.423 91 I HN 0.744 nan 8.210 nan 0.000 0.493 92 G N 5.502 114.239 108.800 -0.104 0.000 2.400 92 G HA2 0.484 4.444 3.960 0.000 0.000 0.333 92 G HA3 0.484 4.444 3.960 0.000 0.000 0.333 92 G C -0.536 174.365 174.900 0.001 0.000 1.143 92 G CA -0.511 44.559 45.100 -0.050 0.000 0.914 92 G HN 0.575 nan 8.290 nan 0.000 0.480 93 E N 1.199 121.404 120.200 0.009 0.000 2.152 93 E HA 0.249 4.599 4.350 0.000 0.000 0.285 93 E C -0.190 176.390 176.600 -0.034 0.000 1.043 93 E CA 0.176 56.576 56.400 -0.001 0.000 0.839 93 E CB 1.184 30.885 29.700 0.002 0.000 1.069 93 E HN 0.309 nan 8.360 nan 0.000 0.399 94 M N 2.087 121.643 119.600 -0.074 0.000 2.227 94 M HA 0.214 4.694 4.480 0.000 0.000 0.335 94 M C -0.113 175.930 176.300 -0.429 0.000 1.053 94 M CA -0.604 54.560 55.300 -0.227 0.000 0.973 94 M CB 2.059 34.487 32.600 -0.286 0.000 1.623 94 M HN 0.300 nan 8.290 nan 0.000 0.434 95 S N 2.702 118.173 115.700 -0.383 0.000 2.562 95 S HA 0.730 5.200 4.470 0.000 0.000 0.275 95 S C -1.173 173.062 174.600 -0.609 0.000 1.281 95 S CA -0.303 57.707 58.200 -0.317 0.000 1.045 95 S CB 0.414 63.547 63.200 -0.111 0.000 0.962 95 S HN 0.447 nan 8.310 nan 0.000 0.503 96 F N 2.356 122.285 119.950 -0.036 0.000 2.588 96 F HA 0.506 5.033 4.527 0.000 0.000 0.310 96 F C -0.333 175.424 175.800 -0.071 0.000 1.082 96 F CA -1.055 56.881 58.000 -0.107 0.000 0.929 96 F CB 1.541 40.439 39.000 -0.171 0.000 1.254 96 F HN 0.469 nan 8.300 nan 0.000 0.455 97 L N 2.892 124.188 121.223 0.121 0.000 2.331 97 L HA 0.390 4.730 4.340 0.000 0.000 0.278 97 L C -0.502 176.349 176.870 -0.032 0.000 1.106 97 L CA 0.394 55.264 54.840 0.050 0.000 0.824 97 L CB 0.508 42.597 42.059 0.051 0.000 1.142 97 L HN 0.616 nan 8.230 nan 0.000 0.443 98 Q N 3.104 122.893 119.800 -0.018 0.000 2.416 98 Q HA 0.434 4.774 4.340 0.000 0.000 0.279 98 Q C -1.373 174.650 176.000 0.038 0.000 1.101 98 Q CA -0.843 54.910 55.803 -0.084 0.000 0.830 98 Q CB 2.104 30.825 28.738 -0.028 0.000 1.402 98 Q HN 0.681 nan 8.270 nan 0.000 0.445 99 H N 0.632 119.688 119.070 -0.023 0.000 2.466 99 H HA 0.291 4.847 4.556 0.000 0.000 0.338 99 H C -0.032 175.283 175.328 -0.022 0.000 1.091 99 H CA -0.785 55.247 56.048 -0.026 0.000 1.207 99 H CB 1.268 31.005 29.762 -0.042 0.000 1.466 99 H HN 0.504 nan 8.280 nan 0.000 0.493 100 N N 1.498 120.264 118.700 0.109 0.000 2.414 100 N HA 0.057 4.797 4.740 0.000 0.000 0.177 100 N C -0.274 175.262 175.510 0.044 0.000 1.062 100 N CA 0.574 53.659 53.050 0.059 0.000 0.890 100 N CB 0.866 39.379 38.487 0.043 0.000 1.070 100 N HN 0.487 nan 8.380 nan 0.000 0.454 101 K N -0.080 120.337 120.400 0.029 0.000 2.525 101 K HA 0.454 4.774 4.320 0.000 0.000 0.254 101 K C -1.526 175.060 176.600 -0.023 0.000 0.934 101 K CA -0.467 55.828 56.287 0.014 0.000 0.802 101 K CB 2.052 34.560 32.500 0.013 0.000 1.295 101 K HN -0.081 nan 8.250 nan 0.000 0.433 102 c N 1.370 119.958 118.600 -0.020 0.000 2.562 102 c HA 0.633 5.203 4.570 0.000 0.000 0.332 102 c C -0.449 173.613 174.090 -0.047 0.000 1.201 102 c CA -0.707 55.585 56.329 -0.061 0.000 1.803 102 c CB 1.399 43.864 42.510 -0.075 0.000 2.328 102 c HN 0.841 nan 8.230 nan 0.000 0.500 103 E N -0.463 119.695 120.200 -0.069 0.000 2.390 103 E HA 0.416 4.766 4.350 0.000 0.000 0.277 103 E C -1.583 174.976 176.600 -0.069 0.000 0.939 103 E CA -0.447 55.927 56.400 -0.044 0.000 0.769 103 E CB 1.776 31.465 29.700 -0.018 0.000 1.251 103 E HN 0.761 nan 8.360 nan 0.000 0.450 104 c N 2.941 121.512 118.600 -0.049 0.000 2.415 104 c HA 0.546 5.116 4.570 0.000 0.000 0.369 104 c C 0.094 174.176 174.090 -0.014 0.000 1.279 104 c CA -0.431 55.870 56.329 -0.047 0.000 1.886 104 c CB -0.576 41.925 42.510 -0.016 0.000 2.468 104 c HN 0.445 nan 8.230 nan 0.000 0.553 105 R N 2.606 123.093 120.500 -0.023 0.000 2.799 105 R HA 0.521 4.861 4.340 0.000 0.000 0.270 105 R C -3.002 173.292 176.300 -0.010 0.000 1.010 105 R CA -1.686 54.406 56.100 -0.014 0.000 0.916 105 R CB 1.677 31.962 30.300 -0.024 0.000 1.228 105 R HN 0.313 nan 8.270 nan 0.000 0.469 106 P HA 0.218 nan 4.420 nan 0.000 0.278 106 P C -0.415 176.881 177.300 -0.007 0.000 1.238 106 P CA -0.334 62.765 63.100 -0.002 0.000 0.794 106 P CB 0.778 32.478 31.700 0.002 0.000 0.955 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543