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 2gyr_1_E DATA FIRST_RESID 4 DATA SEQUENCE GcRLRSQLVP VRALGLGHRS DELVRFRFcS GScRRARSPH DLSLASLLGA DATA SEQUENCE GALRPPPGSR PVSQPCcRPT RYEAVSFMDV NSTWRTVDRL SATAcGc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.889 174.900 -0.019 0.000 0.946 4 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 5 c N 1.746 120.336 118.600 -0.018 0.000 1.693 5 c HA 0.047 4.617 4.570 0.000 0.000 0.183 5 c C 0.800 174.861 174.090 -0.048 0.000 0.987 5 c CA 1.499 57.811 56.329 -0.028 0.000 3.272 5 c CB -1.915 40.584 42.510 -0.019 0.000 1.886 5 c HN 1.411 nan 8.230 nan 0.000 0.195 6 R N 3.515 123.971 120.500 -0.073 0.000 2.752 6 R HA 0.710 5.050 4.340 0.000 0.000 0.277 6 R C -1.432 174.778 176.300 -0.151 0.000 1.024 6 R CA -1.267 54.776 56.100 -0.095 0.000 0.866 6 R CB 0.321 30.571 30.300 -0.083 0.000 1.278 6 R HN 0.387 nan 8.270 nan 0.000 0.473 7 L N 1.963 123.090 121.223 -0.159 0.000 2.410 7 L HA 0.321 4.661 4.340 0.000 0.000 0.273 7 L C -0.488 176.211 176.870 -0.284 0.000 1.144 7 L CA 0.206 54.917 54.840 -0.215 0.000 0.863 7 L CB 0.381 42.343 42.059 -0.162 0.000 1.140 7 L HN 0.447 nan 8.230 nan 0.000 0.463 8 R N 3.086 123.283 120.500 -0.505 0.000 2.407 8 R HA 0.501 4.841 4.340 0.000 0.000 0.303 8 R C -0.678 175.378 176.300 -0.408 0.000 0.981 8 R CA -0.493 55.232 56.100 -0.625 0.000 0.905 8 R CB 1.449 30.901 30.300 -1.414 0.000 1.099 8 R HN 0.595 nan 8.270 nan 0.000 0.459 9 S N 1.879 117.487 115.700 -0.155 0.000 2.561 9 S HA 0.512 4.982 4.470 0.000 0.000 0.303 9 S C -1.122 173.541 174.600 0.104 0.000 1.110 9 S CA -0.501 57.699 58.200 0.001 0.000 1.034 9 S CB 0.934 64.124 63.200 -0.017 0.000 1.010 9 S HN 0.471 nan 8.310 nan 0.000 0.482 10 Q N 2.391 122.311 119.800 0.200 0.000 2.534 10 Q HA 0.497 4.838 4.340 0.000 0.000 0.290 10 Q C -1.486 174.619 176.000 0.175 0.000 0.991 10 Q CA -0.870 55.047 55.803 0.189 0.000 0.783 10 Q CB 1.842 30.726 28.738 0.242 0.000 1.470 10 Q HN 0.533 nan 8.270 nan 0.000 0.406 11 L N 2.049 123.342 121.223 0.117 0.000 2.275 11 L HA 0.682 5.022 4.340 0.000 0.000 0.288 11 L C -0.362 176.543 176.870 0.059 0.000 1.046 11 L CA -0.835 54.059 54.840 0.091 0.000 0.805 11 L CB 1.229 43.327 42.059 0.064 0.000 1.193 11 L HN 0.453 nan 8.230 nan 0.000 0.426 12 V N 1.637 121.574 119.914 0.038 0.000 3.078 12 V HA 0.656 4.776 4.120 0.000 0.000 0.311 12 V C -2.778 173.281 176.094 -0.058 0.000 1.138 12 V CA -2.638 59.641 62.300 -0.035 0.000 1.007 12 V CB 1.980 33.731 31.823 -0.120 0.000 1.045 12 V HN 0.478 nan 8.190 nan 0.000 0.432 13 P HA 0.201 nan 4.420 nan 0.000 0.276 13 P C 0.774 177.981 177.300 -0.154 0.000 1.243 13 P CA 0.112 63.155 63.100 -0.095 0.000 0.768 13 P CB 1.439 33.088 31.700 -0.085 0.000 0.856 14 V N 4.854 124.650 119.914 -0.196 0.000 2.594 14 V HA -0.192 3.928 4.120 0.000 0.000 0.253 14 V C 1.671 177.584 176.094 -0.302 0.000 1.069 14 V CA 1.613 63.706 62.300 -0.344 0.000 1.082 14 V CB -0.772 30.658 31.823 -0.656 0.000 0.680 14 V HN 0.481 nan 8.190 nan 0.000 0.469 15 R N -0.377 120.004 120.500 -0.199 0.000 2.325 15 R HA 0.266 4.606 4.340 0.000 0.000 0.214 15 R C 1.308 177.532 176.300 -0.126 0.000 0.961 15 R CA 0.654 56.672 56.100 -0.137 0.000 1.086 15 R CB -0.200 30.047 30.300 -0.089 0.000 1.037 15 R HN 0.618 nan 8.270 nan 0.000 0.493 16 A N -0.136 122.588 122.820 -0.159 0.000 2.508 16 A HA 0.231 4.551 4.320 0.000 0.000 0.257 16 A C 0.961 178.421 177.584 -0.207 0.000 1.226 16 A CA -0.333 51.607 52.037 -0.161 0.000 0.947 16 A CB 0.441 19.344 19.000 -0.161 0.000 1.079 16 A HN 0.291 nan 8.150 nan 0.000 0.531 17 L N -0.068 121.028 121.223 -0.213 0.000 2.685 17 L HA 0.259 4.599 4.340 0.000 0.000 0.233 17 L C 1.296 178.084 176.870 -0.138 0.000 1.173 17 L CA 0.323 55.029 54.840 -0.223 0.000 0.961 17 L CB -0.104 41.827 42.059 -0.215 0.000 1.217 17 L HN 0.475 nan 8.230 nan 0.000 0.478 18 G N 1.427 110.159 108.800 -0.112 0.000 2.352 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.283 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.283 18 G C 0.241 175.121 174.900 -0.034 0.000 0.946 18 G CA 0.326 45.386 45.100 -0.067 0.000 1.317 18 G HN 0.454 nan 8.290 nan 0.000 0.478 19 L N -0.377 120.840 121.223 -0.010 0.000 3.410 19 L HA 0.368 4.708 4.340 0.000 0.000 0.309 19 L C 1.842 178.800 176.870 0.147 0.000 1.254 19 L CA -0.026 54.851 54.840 0.061 0.000 1.048 19 L CB 0.315 42.388 42.059 0.023 0.000 1.442 19 L HN 0.976 nan 8.230 nan 0.000 0.615 20 G N 0.415 109.248 108.800 0.055 0.000 2.321 20 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 20 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 20 G C -0.052 174.848 174.900 -0.000 0.000 1.018 20 G CA 0.472 45.583 45.100 0.018 0.000 0.855 20 G HN 0.482 nan 8.290 nan 0.000 0.507 21 H N -0.071 118.964 119.070 -0.059 0.000 2.502 21 H HA 0.534 5.090 4.556 0.000 0.000 0.327 21 H C 0.979 176.271 175.328 -0.059 0.000 1.099 21 H CA -0.478 55.544 56.048 -0.044 0.000 1.323 21 H CB 0.660 30.374 29.762 -0.080 0.000 1.450 21 H HN 0.285 nan 8.280 nan 0.000 0.502 22 R N 2.497 122.977 120.500 -0.033 0.000 2.234 22 R HA 0.435 4.775 4.340 0.000 0.000 0.324 22 R C -0.683 175.664 176.300 0.078 0.000 1.054 22 R CA -0.308 55.792 56.100 0.001 0.000 0.912 22 R CB 0.893 31.180 30.300 -0.022 0.000 1.030 22 R HN 0.593 nan 8.270 nan 0.000 0.455 23 S N 1.400 117.117 115.700 0.027 0.000 2.862 23 S HA -0.039 4.431 4.470 0.000 0.000 0.291 23 S C -0.840 173.744 174.600 -0.027 0.000 0.772 23 S CA -0.808 57.414 58.200 0.036 0.000 0.762 23 S CB 0.495 63.749 63.200 0.092 0.000 0.963 23 S HN 0.779 nan 8.310 nan 0.000 0.537 24 D N 2.221 122.622 120.400 0.002 0.000 2.395 24 D HA 0.090 4.730 4.640 0.000 0.000 0.213 24 D C 0.464 176.763 176.300 -0.002 0.000 1.110 24 D CA -0.331 53.661 54.000 -0.012 0.000 0.835 24 D CB 0.242 41.043 40.800 0.001 0.000 0.965 24 D HN 0.678 nan 8.370 nan 0.000 0.505 25 E N 1.392 121.604 120.200 0.020 0.000 2.366 25 E HA 0.129 4.479 4.350 0.000 0.000 0.266 25 E C -0.400 176.214 176.600 0.023 0.000 1.015 25 E CA -0.294 56.134 56.400 0.047 0.000 0.906 25 E CB 0.721 30.490 29.700 0.115 0.000 0.979 25 E HN 0.167 nan 8.360 nan 0.000 0.443 26 L N 5.896 127.140 121.223 0.035 0.000 2.313 26 L HA 0.229 4.569 4.340 0.000 0.000 0.282 26 L C -0.077 176.830 176.870 0.062 0.000 1.092 26 L CA -0.464 54.395 54.840 0.032 0.000 0.831 26 L CB 0.712 42.790 42.059 0.032 0.000 1.159 26 L HN 0.396 nan 8.230 nan 0.000 0.442 27 V N 1.169 121.124 119.914 0.068 0.000 3.074 27 V HA 0.636 4.756 4.120 0.000 0.000 0.314 27 V C -0.114 176.058 176.094 0.130 0.000 1.117 27 V CA -1.263 61.101 62.300 0.107 0.000 1.014 27 V CB 2.000 33.902 31.823 0.132 0.000 1.057 27 V HN 0.570 nan 8.190 nan 0.000 0.438 28 R N 1.385 121.971 120.500 0.142 0.000 2.543 28 R HA 0.481 4.821 4.340 0.000 0.000 0.277 28 R C -1.262 175.184 176.300 0.245 0.000 1.074 28 R CA -0.036 56.161 56.100 0.161 0.000 1.076 28 R CB 0.689 31.055 30.300 0.110 0.000 0.993 28 R HN 0.868 nan 8.270 nan 0.000 0.459 29 F N 2.615 122.622 119.950 0.095 0.000 2.730 29 F HA 0.346 4.873 4.527 0.000 0.000 0.335 29 F C -0.559 175.366 175.800 0.209 0.000 1.212 29 F CA -0.603 57.474 58.000 0.127 0.000 1.016 29 F CB 1.031 40.090 39.000 0.099 0.000 1.290 29 F HN 0.298 nan 8.300 nan 0.000 0.495 30 R N 6.304 126.660 120.500 -0.240 0.000 2.460 30 R HA 0.699 5.039 4.340 0.000 0.000 0.303 30 R C -1.344 174.863 176.300 -0.155 0.000 0.968 30 R CA -0.746 55.279 56.100 -0.125 0.000 0.889 30 R CB 1.776 31.990 30.300 -0.143 0.000 1.123 30 R HN 0.627 nan 8.270 nan 0.000 0.455 31 F N -1.543 118.318 119.950 -0.149 0.000 2.664 31 F HA 0.621 5.148 4.527 0.000 0.000 0.317 31 F C -0.992 174.786 175.800 -0.037 0.000 1.108 31 F CA -1.342 56.608 58.000 -0.082 0.000 0.957 31 F CB 0.926 39.972 39.000 0.076 0.000 1.365 31 F HN 0.266 nan 8.300 nan 0.000 0.475 32 c N 1.353 119.973 118.600 0.033 0.000 2.350 32 c HA 0.827 5.397 4.570 0.000 0.000 0.348 32 c C 0.024 174.138 174.090 0.041 0.000 1.260 32 c CA -0.200 56.096 56.329 -0.055 0.000 1.966 32 c CB 0.527 43.023 42.510 -0.023 0.000 2.380 32 c HN 0.809 nan 8.230 nan 0.000 0.535 33 S N 0.299 115.974 115.700 -0.042 0.000 2.570 33 S HA 0.908 5.378 4.470 0.000 0.000 0.270 33 S C -0.381 174.215 174.600 -0.008 0.000 1.149 33 S CA 0.492 58.710 58.200 0.030 0.000 0.837 33 S CB 1.842 65.082 63.200 0.068 0.000 1.124 33 S HN 1.718 nan 8.310 nan 0.000 0.465 34 G N 1.088 109.898 108.800 0.018 0.000 2.354 34 G HA2 0.250 4.210 3.960 0.000 0.000 0.582 34 G HA3 0.250 4.210 3.960 0.000 0.000 0.582 34 G C -0.913 173.994 174.900 0.011 0.000 1.316 34 G CA -0.131 44.972 45.100 0.005 0.000 0.995 34 G HN 1.044 nan 8.290 nan 0.000 0.573 35 S N -1.610 114.093 115.700 0.006 0.000 2.508 35 S HA 0.534 5.004 4.470 0.000 0.000 0.284 35 S C 0.771 175.374 174.600 0.005 0.000 1.192 35 S CA 0.116 58.321 58.200 0.009 0.000 1.070 35 S CB 0.941 64.146 63.200 0.008 0.000 1.004 35 S HN 1.233 nan 8.310 nan 0.000 0.493 36 c N 5.065 123.670 118.600 0.009 0.000 3.104 36 c HA 0.257 4.828 4.570 0.000 0.000 0.284 36 c C 2.315 176.411 174.090 0.010 0.000 1.326 36 c CA -0.480 55.853 56.329 0.007 0.000 1.725 36 c CB -1.425 41.091 42.510 0.010 0.000 2.156 36 c HN 1.008 nan 8.230 nan 0.000 0.638 37 R N 1.486 121.993 120.500 0.011 0.000 2.261 37 R HA -0.124 4.216 4.340 0.000 0.000 0.236 37 R C 1.722 178.028 176.300 0.010 0.000 1.141 37 R CA 1.281 57.388 56.100 0.012 0.000 1.001 37 R CB -0.462 29.844 30.300 0.011 0.000 0.866 37 R HN 0.442 nan 8.270 nan 0.000 0.468 38 R N 0.527 121.031 120.500 0.006 0.000 2.356 38 R HA 0.157 4.497 4.340 0.000 0.000 0.234 38 R C 0.102 176.405 176.300 0.005 0.000 0.929 38 R CA 0.489 56.592 56.100 0.005 0.000 1.084 38 R CB 0.449 30.750 30.300 0.001 0.000 1.105 38 R HN 0.335 nan 8.270 nan 0.000 0.515 39 A N 0.849 123.674 122.820 0.008 0.000 2.749 39 A HA 0.278 4.598 4.320 0.000 0.000 0.299 39 A C -0.501 177.092 177.584 0.016 0.000 1.105 39 A CA -0.566 51.476 52.037 0.009 0.000 0.987 39 A CB 0.230 19.233 19.000 0.006 0.000 1.180 39 A HN 0.040 nan 8.150 nan 0.000 0.528 40 R N 1.584 122.095 120.500 0.019 0.000 2.267 40 R HA 0.297 4.637 4.340 0.000 0.000 0.319 40 R C 0.284 176.605 176.300 0.035 0.000 1.067 40 R CA 0.187 56.305 56.100 0.030 0.000 0.936 40 R CB 0.686 31.002 30.300 0.026 0.000 1.006 40 R HN 0.583 nan 8.270 nan 0.000 0.452 41 S N 3.405 119.136 115.700 0.051 0.000 2.617 41 S HA 0.169 4.639 4.470 0.000 0.000 0.259 41 S C -1.655 172.986 174.600 0.069 0.000 1.301 41 S CA -1.106 57.128 58.200 0.056 0.000 0.984 41 S CB 0.516 63.753 63.200 0.062 0.000 0.954 41 S HN 0.264 nan 8.310 nan 0.000 0.572 42 P HA -0.134 nan 4.420 nan 0.000 0.218 42 P C 1.453 178.796 177.300 0.073 0.000 1.149 42 P CA 1.112 64.244 63.100 0.054 0.000 0.817 42 P CB -0.173 31.555 31.700 0.047 0.000 0.785 43 H N 0.124 119.195 119.070 0.002 0.000 2.389 43 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 43 H C 1.147 176.477 175.328 0.003 0.000 1.081 43 H CA 1.482 57.531 56.048 0.003 0.000 1.345 43 H CB -0.384 29.380 29.762 0.003 0.000 1.393 43 H HN 0.014 nan 8.280 nan 0.000 0.520 44 D N 0.624 121.139 120.400 0.191 0.000 2.178 44 D HA -0.080 4.560 4.640 0.000 0.000 0.202 44 D C 2.571 178.877 176.300 0.010 0.000 0.974 44 D CA 0.480 54.548 54.000 0.114 0.000 0.841 44 D CB 0.058 40.924 40.800 0.110 0.000 0.953 44 D HN 0.403 nan 8.370 nan 0.000 0.478 45 L N 0.264 121.490 121.223 0.005 0.000 2.093 45 L HA -0.092 4.248 4.340 0.000 0.000 0.208 45 L C 2.461 179.306 176.870 -0.041 0.000 1.085 45 L CA 0.717 55.550 54.840 -0.011 0.000 0.755 45 L CB -0.248 41.811 42.059 -0.001 0.000 0.904 45 L HN -0.105 nan 8.230 nan 0.000 0.435 46 S N -0.106 115.549 115.700 -0.076 0.000 2.406 46 S HA -0.085 4.385 4.470 0.000 0.000 0.228 46 S C 1.800 176.320 174.600 -0.134 0.000 1.020 46 S CA 0.709 58.848 58.200 -0.101 0.000 0.965 46 S CB -0.117 63.014 63.200 -0.116 0.000 0.798 46 S HN 0.212 nan 8.310 nan 0.000 0.488 47 L N 2.118 123.221 121.223 -0.199 0.000 2.027 47 L HA 0.049 4.389 4.340 0.000 0.000 0.206 47 L C 2.333 179.157 176.870 -0.076 0.000 1.074 47 L CA 1.897 56.636 54.840 -0.168 0.000 0.745 47 L CB -1.104 40.845 42.059 -0.184 0.000 0.898 47 L HN 0.237 nan 8.230 nan 0.000 0.433 48 A N -1.619 121.170 122.820 -0.052 0.000 1.883 48 A HA -0.249 4.071 4.320 0.000 0.000 0.217 48 A C 2.537 180.105 177.584 -0.027 0.000 1.186 48 A CA 2.071 54.093 52.037 -0.026 0.000 0.624 48 A CB -1.213 17.779 19.000 -0.014 0.000 0.822 48 A HN 0.521 nan 8.150 nan 0.000 0.444 49 S N -0.597 115.083 115.700 -0.034 0.000 2.368 49 S HA -0.098 4.372 4.470 0.000 0.000 0.225 49 S C 1.938 176.521 174.600 -0.029 0.000 1.030 49 S CA 1.430 59.613 58.200 -0.028 0.000 0.999 49 S CB -0.493 62.688 63.200 -0.031 0.000 0.844 49 S HN 0.488 nan 8.310 nan 0.000 0.459 50 L N 0.807 122.006 121.223 -0.040 0.000 2.017 50 L HA -0.112 4.228 4.340 0.000 0.000 0.208 50 L C 2.436 179.291 176.870 -0.024 0.000 1.073 50 L CA 1.222 56.041 54.840 -0.035 0.000 0.745 50 L CB -0.618 41.412 42.059 -0.047 0.000 0.894 50 L HN 0.343 nan 8.230 nan 0.000 0.432 51 L N -0.360 120.848 121.223 -0.024 0.000 2.017 51 L HA -0.110 4.231 4.340 0.000 0.000 0.208 51 L C 2.462 179.325 176.870 -0.011 0.000 1.073 51 L CA 1.320 56.152 54.840 -0.015 0.000 0.745 51 L CB -1.063 40.989 42.059 -0.012 0.000 0.894 51 L HN 0.307 nan 8.230 nan 0.000 0.432 52 G N -0.834 107.959 108.800 -0.012 0.000 2.708 52 G HA2 0.061 4.021 3.960 0.000 0.000 0.210 52 G HA3 0.061 4.021 3.960 0.000 0.000 0.210 52 G C 0.999 175.894 174.900 -0.009 0.000 1.141 52 G CA 0.675 45.770 45.100 -0.009 0.000 0.788 52 G HN 0.460 nan 8.290 nan 0.000 0.531 53 A N -0.965 121.849 122.820 -0.010 0.000 2.635 53 A HA 0.555 4.875 4.320 0.000 0.000 0.279 53 A C 1.631 179.210 177.584 -0.008 0.000 1.122 53 A CA 0.888 52.919 52.037 -0.009 0.000 0.965 53 A CB -0.068 18.926 19.000 -0.011 0.000 1.221 53 A HN 1.369 nan 8.150 nan 0.000 0.566 54 G N -0.662 108.133 108.800 -0.007 0.000 2.283 54 G HA2 -0.101 3.859 3.960 0.000 0.000 0.280 54 G HA3 -0.101 3.859 3.960 0.000 0.000 0.280 54 G C 0.940 175.836 174.900 -0.007 0.000 1.029 54 G CA 0.690 45.787 45.100 -0.006 0.000 0.840 54 G HN 1.571 nan 8.290 nan 0.000 0.505 55 A N -1.191 121.623 122.820 -0.009 0.000 2.218 55 A HA 0.672 4.992 4.320 0.000 0.000 0.209 55 A C 1.037 178.615 177.584 -0.010 0.000 1.168 55 A CA 0.559 52.590 52.037 -0.010 0.000 0.804 55 A CB 0.293 19.285 19.000 -0.013 0.000 0.834 55 A HN 0.598 nan 8.150 nan 0.000 0.482 56 L N 0.480 121.697 121.223 -0.009 0.000 2.342 56 L HA 0.477 4.817 4.340 0.000 0.000 0.271 56 L C -0.322 176.546 176.870 -0.003 0.000 1.008 56 L CA -1.089 53.746 54.840 -0.007 0.000 0.818 56 L CB 1.629 43.682 42.059 -0.010 0.000 1.296 56 L HN 0.112 nan 8.230 nan 0.000 0.427 57 R N 2.118 122.617 120.500 -0.001 0.000 2.312 57 R HA 0.404 4.744 4.340 0.000 0.000 0.311 57 R C -2.375 173.926 176.300 0.002 0.000 1.004 57 R CA -1.942 54.158 56.100 0.001 0.000 0.902 57 R CB 0.712 31.013 30.300 0.001 0.000 1.073 57 R HN 0.283 nan 8.270 nan 0.000 0.457 58 P HA 0.096 nan 4.420 nan 0.000 0.267 58 P C -2.017 175.287 177.300 0.006 0.000 1.205 58 P CA -0.641 62.462 63.100 0.005 0.000 0.765 58 P CB 0.132 31.834 31.700 0.004 0.000 0.828 59 P HA 0.282 nan 4.420 nan 0.000 0.278 59 P C -2.486 174.818 177.300 0.008 0.000 1.266 59 P CA -1.679 61.427 63.100 0.009 0.000 0.807 59 P CB -0.399 31.308 31.700 0.012 0.000 1.094 60 P HA 0.176 nan 4.420 nan 0.000 0.265 60 P C 0.573 177.878 177.300 0.008 0.000 1.193 60 P CA 0.900 64.004 63.100 0.007 0.000 0.765 60 P CB -0.058 31.645 31.700 0.006 0.000 0.823 61 G N 2.335 111.139 108.800 0.007 0.000 2.472 61 G HA2 -0.074 3.886 3.960 0.000 0.000 0.205 61 G HA3 -0.074 3.886 3.960 0.000 0.000 0.205 61 G C -0.425 174.481 174.900 0.009 0.000 1.270 61 G CA -0.144 44.961 45.100 0.008 0.000 0.974 61 G HN 0.872 nan 8.290 nan 0.000 0.542 62 S N -0.201 115.505 115.700 0.010 0.000 2.584 62 S HA 0.590 5.060 4.470 0.000 0.000 0.273 62 S C 0.635 175.243 174.600 0.013 0.000 1.311 62 S CA 0.408 58.614 58.200 0.011 0.000 1.034 62 S CB 1.596 64.803 63.200 0.012 0.000 0.939 62 S HN 1.112 nan 8.310 nan 0.000 0.513 63 R N 2.531 123.038 120.500 0.012 0.000 2.523 63 R HA 0.034 4.374 4.340 0.000 0.000 0.281 63 R C -2.014 174.297 176.300 0.018 0.000 0.969 63 R CA -0.833 55.275 56.100 0.013 0.000 1.093 63 R CB -0.236 30.071 30.300 0.012 0.000 0.917 63 R HN 0.531 nan 8.270 nan 0.000 0.408 64 P HA -0.027 nan 4.420 nan 0.000 0.267 64 P C -0.160 177.159 177.300 0.031 0.000 1.209 64 P CA -0.173 62.945 63.100 0.030 0.000 0.763 64 P CB 0.824 32.544 31.700 0.034 0.000 0.816 65 V N 1.433 121.368 119.914 0.035 0.000 2.715 65 V HA 0.171 4.291 4.120 0.000 0.000 0.299 65 V C 1.221 177.342 176.094 0.045 0.000 1.054 65 V CA 0.339 62.660 62.300 0.035 0.000 1.077 65 V CB 0.435 32.278 31.823 0.033 0.000 0.972 65 V HN 0.627 nan 8.190 nan 0.000 0.484 66 S N 2.264 117.985 115.700 0.036 0.000 2.634 66 S HA 0.280 4.750 4.470 0.000 0.000 0.221 66 S C 0.337 174.965 174.600 0.046 0.000 0.952 66 S CA 0.098 58.321 58.200 0.039 0.000 0.930 66 S CB -0.689 62.522 63.200 0.018 0.000 0.780 66 S HN 1.183 nan 8.310 nan 0.000 0.498 67 Q N -0.982 118.844 119.800 0.044 0.000 2.630 67 Q HA 0.653 4.993 4.340 0.000 0.000 0.295 67 Q C -3.537 172.484 176.000 0.034 0.000 0.944 67 Q CA -2.221 53.605 55.803 0.039 0.000 0.766 67 Q CB 0.173 28.928 28.738 0.028 0.000 1.471 67 Q HN 0.002 nan 8.270 nan 0.000 0.416 68 P HA 0.264 nan 4.420 nan 0.000 0.274 68 P C -0.920 176.393 177.300 0.021 0.000 1.237 68 P CA -0.312 62.800 63.100 0.021 0.000 0.793 68 P CB 0.610 32.319 31.700 0.014 0.000 0.977 69 C N 1.007 120.320 119.300 0.022 0.000 2.358 69 C HA 0.326 4.786 4.460 0.000 0.000 0.342 69 C C 0.829 175.832 174.990 0.022 0.000 1.234 69 C CA -0.524 58.509 59.018 0.026 0.000 1.969 69 C CB 0.747 28.506 27.740 0.032 0.000 2.346 69 C HN 0.648 nan 8.230 nan 0.000 0.525 70 c N 5.220 123.834 118.600 0.023 0.000 2.651 70 c HA 0.440 5.010 4.570 0.000 0.000 0.410 70 c C 0.126 174.231 174.090 0.025 0.000 1.372 70 c CA 0.389 56.727 56.329 0.015 0.000 1.707 70 c CB -1.368 41.149 42.510 0.013 0.000 2.501 70 c HN 0.828 nan 8.230 nan 0.000 0.598 71 R N 5.983 126.490 120.500 0.011 0.000 2.698 71 R HA 0.533 4.873 4.340 0.000 0.000 0.275 71 R C -2.730 173.559 176.300 -0.018 0.000 1.001 71 R CA -1.816 54.297 56.100 0.022 0.000 0.896 71 R CB 1.773 32.096 30.300 0.038 0.000 1.218 71 R HN 0.510 nan 8.270 nan 0.000 0.462 72 P HA 0.030 nan 4.420 nan 0.000 0.269 72 P C 0.313 177.507 177.300 -0.178 0.000 1.215 72 P CA 0.229 63.218 63.100 -0.186 0.000 0.780 72 P CB 0.644 32.166 31.700 -0.297 0.000 0.898 73 T N -1.249 113.148 114.554 -0.262 0.000 3.332 73 T HA 0.390 4.740 4.350 0.000 0.000 0.304 73 T C 0.232 174.821 174.700 -0.184 0.000 0.971 73 T CA -0.484 61.530 62.100 -0.144 0.000 0.954 73 T CB 0.087 68.903 68.868 -0.086 0.000 1.175 73 T HN 0.550 nan 8.240 nan 0.000 0.519 74 R N -0.635 119.590 120.500 -0.457 0.000 3.062 74 R HA 0.502 4.842 4.340 0.000 0.000 0.279 74 R C -2.084 173.785 176.300 -0.719 0.000 1.003 74 R CA -0.622 55.284 56.100 -0.323 0.000 0.872 74 R CB 1.004 31.203 30.300 -0.169 0.000 1.280 74 R HN 0.248 nan 8.270 nan 0.000 0.516 75 Y N -0.023 120.264 120.300 -0.023 0.000 2.974 75 Y HA 0.551 5.101 4.550 0.000 0.000 0.310 75 Y C -0.422 175.465 175.900 -0.022 0.000 1.526 75 Y CA -0.601 57.481 58.100 -0.031 0.000 1.087 75 Y CB 1.712 40.156 38.460 -0.026 0.000 1.404 75 Y HN 0.673 nan 8.280 nan 0.000 0.491 76 E N 0.370 120.675 120.200 0.176 0.000 2.409 76 E HA 0.700 5.050 4.350 0.000 0.000 0.280 76 E C -1.756 174.895 176.600 0.086 0.000 1.079 76 E CA -1.140 55.319 56.400 0.097 0.000 0.840 76 E CB 1.408 31.141 29.700 0.055 0.000 1.309 76 E HN 0.741 nan 8.360 nan 0.000 0.447 77 A N 0.616 123.480 122.820 0.073 0.000 2.310 77 A HA 0.552 4.872 4.320 0.000 0.000 0.260 77 A C -0.327 177.300 177.584 0.072 0.000 1.112 77 A CA -0.379 51.694 52.037 0.060 0.000 0.804 77 A CB 0.785 19.817 19.000 0.053 0.000 1.081 77 A HN 0.367 nan 8.150 nan 0.000 0.499 78 V N 1.369 121.321 119.914 0.063 0.000 2.419 78 V HA 0.347 4.467 4.120 0.000 0.000 0.287 78 V C -0.121 176.022 176.094 0.083 0.000 1.017 78 V CA -0.336 62.031 62.300 0.111 0.000 0.844 78 V CB 1.234 33.152 31.823 0.157 0.000 1.011 78 V HN 0.934 nan 8.190 nan 0.000 0.429 79 S N 5.061 120.799 115.700 0.064 0.000 2.713 79 S HA 0.970 5.440 4.470 0.000 0.000 0.283 79 S C -0.572 174.078 174.600 0.085 0.000 1.161 79 S CA -0.462 57.640 58.200 -0.165 0.000 0.999 79 S CB 1.530 64.767 63.200 0.062 0.000 1.039 79 S HN 0.800 nan 8.310 nan 0.000 0.548 80 F N -1.980 117.839 119.950 -0.219 0.000 2.829 80 F HA 0.508 5.035 4.527 0.000 0.000 0.319 80 F C -1.784 173.990 175.800 -0.044 0.000 1.153 80 F CA -1.369 56.595 58.000 -0.061 0.000 0.912 80 F CB 0.695 39.656 39.000 -0.065 0.000 1.292 80 F HN 0.222 nan 8.300 nan 0.000 0.447 81 M N 3.200 122.959 119.600 0.264 0.000 2.157 81 M HA 0.258 4.738 4.480 0.000 0.000 0.354 81 M C -0.373 176.124 176.300 0.329 0.000 1.170 81 M CA -0.421 54.988 55.300 0.182 0.000 1.060 81 M CB 0.899 33.606 32.600 0.179 0.000 1.615 81 M HN 0.834 nan 8.290 nan 0.000 0.460 82 D N 2.902 123.444 120.400 0.237 0.000 2.356 82 D HA 0.075 4.715 4.640 0.000 0.000 0.258 82 D C 1.214 177.635 176.300 0.201 0.000 1.279 82 D CA -0.408 53.800 54.000 0.346 0.000 1.016 82 D CB 0.279 41.230 40.800 0.252 0.000 1.107 82 D HN 0.403 nan 8.370 nan 0.000 0.544 83 V N -1.573 118.428 119.914 0.145 0.000 2.427 83 V HA -0.177 3.943 4.120 0.000 0.000 0.248 83 V C 1.725 177.859 176.094 0.068 0.000 1.051 83 V CA 2.079 64.430 62.300 0.085 0.000 1.048 83 V CB -1.544 30.309 31.823 0.050 0.000 0.666 83 V HN 0.708 nan 8.190 nan 0.000 0.456 84 N N 1.449 120.187 118.700 0.064 0.000 2.515 84 N HA -0.073 4.667 4.740 0.000 0.000 0.191 84 N C 0.745 176.291 175.510 0.059 0.000 1.182 84 N CA 0.853 53.932 53.050 0.050 0.000 0.879 84 N CB -0.391 38.118 38.487 0.038 0.000 0.984 84 N HN 0.968 nan 8.380 nan 0.000 0.453 85 S N -3.732 112.015 115.700 0.078 0.000 3.672 85 S HA -0.196 4.274 4.470 0.000 0.000 0.319 85 S C -0.176 174.478 174.600 0.090 0.000 1.151 85 S CA 0.848 59.100 58.200 0.087 0.000 0.911 85 S CB -3.110 60.132 63.200 0.071 0.000 0.939 85 S HN 0.351 nan 8.310 nan 0.000 0.524 86 T N 1.321 115.927 114.554 0.086 0.000 2.902 86 T HA 0.514 4.864 4.350 0.000 0.000 0.283 86 T C -0.105 174.650 174.700 0.092 0.000 1.009 86 T CA -0.435 61.720 62.100 0.092 0.000 1.051 86 T CB 0.684 69.592 68.868 0.067 0.000 0.999 86 T HN 0.495 nan 8.240 nan 0.000 0.474 87 W N 3.697 124.948 121.300 -0.081 0.000 2.190 87 W HA 0.434 5.094 4.660 -0.000 0.000 0.330 87 W C -0.119 176.250 176.519 -0.250 0.000 1.299 87 W CA -0.212 57.041 57.345 -0.152 0.000 1.215 87 W CB 0.447 29.846 29.460 -0.102 0.000 1.147 87 W HN 0.323 nan 8.180 nan 0.000 0.563 88 R N 3.086 122.848 120.500 -1.231 0.000 2.836 88 R HA 0.578 4.918 4.340 0.000 0.000 0.269 88 R C -1.069 174.202 176.300 -1.714 0.000 1.010 88 R CA -1.057 54.259 56.100 -1.306 0.000 0.930 88 R CB 1.608 31.120 30.300 -1.313 0.000 1.218 88 R HN 0.456 nan 8.270 nan 0.000 0.473 89 T N -0.267 113.633 114.554 -1.090 0.000 2.923 89 T HA 0.622 4.972 4.350 0.000 0.000 0.311 89 T C -1.614 172.882 174.700 -0.341 0.000 1.183 89 T CA -0.430 61.217 62.100 -0.755 0.000 1.020 89 T CB 1.298 69.723 68.868 -0.738 0.000 1.165 89 T HN 0.129 nan 8.240 nan 0.000 0.482 90 V N 4.786 124.599 119.914 -0.169 0.000 2.488 90 V HA 0.386 4.506 4.120 0.000 0.000 0.293 90 V C -0.474 175.604 176.094 -0.028 0.000 1.027 90 V CA -1.057 61.201 62.300 -0.070 0.000 0.862 90 V CB 1.845 33.657 31.823 -0.018 0.000 1.008 90 V HN 0.903 nan 8.190 nan 0.000 0.428 91 D N 3.510 123.896 120.400 -0.025 0.000 2.360 91 D HA 0.252 4.892 4.640 0.000 0.000 0.242 91 D C 0.868 177.162 176.300 -0.011 0.000 1.184 91 D CA -0.258 53.740 54.000 -0.004 0.000 0.930 91 D CB 0.571 41.368 40.800 -0.006 0.000 1.161 91 D HN 0.514 nan 8.370 nan 0.000 0.447 92 R N -0.342 120.165 120.500 0.011 0.000 3.804 92 R HA -0.227 4.113 4.340 0.000 0.000 0.286 92 R C 1.315 177.603 176.300 -0.020 0.000 1.192 92 R CA 0.141 56.233 56.100 -0.014 0.000 0.801 92 R CB -1.666 28.510 30.300 -0.207 0.000 1.180 92 R HN 0.479 nan 8.270 nan 0.000 0.509 93 L N -0.657 120.594 121.223 0.046 0.000 2.109 93 L HA 0.006 4.346 4.340 0.000 0.000 0.207 93 L C 1.105 178.005 176.870 0.049 0.000 1.086 93 L CA 1.085 55.974 54.840 0.082 0.000 0.760 93 L CB 0.114 42.248 42.059 0.125 0.000 0.910 93 L HN 0.232 nan 8.230 nan 0.000 0.437 94 S N -0.417 115.287 115.700 0.007 0.000 2.454 94 S HA 0.635 5.105 4.470 0.000 0.000 0.306 94 S C -0.084 174.476 174.600 -0.066 0.000 1.100 94 S CA -0.811 57.272 58.200 -0.196 0.000 1.087 94 S CB 1.507 64.584 63.200 -0.205 0.000 1.019 94 S HN 0.196 nan 8.310 nan 0.000 0.480 95 A N 2.892 125.608 122.820 -0.173 0.000 2.366 95 A HA 0.530 4.850 4.320 0.000 0.000 0.249 95 A C 1.278 178.726 177.584 -0.227 0.000 1.084 95 A CA 0.298 52.162 52.037 -0.288 0.000 0.794 95 A CB 0.072 18.907 19.000 -0.276 0.000 1.034 95 A HN 1.276 nan 8.150 nan 0.000 0.491 96 T N -2.860 111.542 114.554 -0.252 0.000 3.009 96 T HA 0.575 4.925 4.350 0.000 0.000 0.267 96 T C 0.137 174.743 174.700 -0.157 0.000 0.942 96 T CA 0.801 62.804 62.100 -0.161 0.000 0.883 96 T CB -0.120 68.681 68.868 -0.113 0.000 1.192 96 T HN 1.925 nan 8.240 nan 0.000 0.524 97 A N 0.084 122.783 122.820 -0.203 0.000 2.549 97 A HA 0.701 5.021 4.320 0.000 0.000 0.297 97 A C -1.020 176.465 177.584 -0.165 0.000 1.061 97 A CA -0.796 51.146 52.037 -0.158 0.000 0.690 97 A CB 1.238 20.158 19.000 -0.132 0.000 1.287 97 A HN 0.471 nan 8.150 nan 0.000 0.402 98 c N 0.799 119.328 118.600 -0.119 0.000 2.498 98 c HA 0.932 5.502 4.570 0.000 0.000 0.316 98 c C 0.683 174.732 174.090 -0.067 0.000 1.209 98 c CA -0.272 55.998 56.329 -0.098 0.000 1.518 98 c CB 1.053 43.507 42.510 -0.092 0.000 2.147 98 c HN 1.277 nan 8.230 nan 0.000 0.483 99 G N 1.125 109.894 108.800 -0.052 0.000 2.620 99 G HA2 0.632 4.593 3.960 0.000 0.000 0.301 99 G HA3 0.632 4.593 3.960 0.000 0.000 0.301 99 G C -0.710 174.179 174.900 -0.020 0.000 1.347 99 G CA -0.226 44.853 45.100 -0.034 0.000 0.971 99 G HN 0.866 nan 8.290 nan 0.000 0.488 100 c N 0.000 118.591 118.600 -0.014 0.000 2.653 100 c HA 0.000 4.570 4.570 0.000 0.000 0.325 100 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 100 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568