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_B 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 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.894 174.900 -0.010 0.000 0.946 4 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 5 c N 3.064 121.659 118.600 -0.009 0.000 2.693 5 c HA 0.605 5.176 4.570 0.002 0.000 0.393 5 c C 0.988 175.059 174.090 -0.032 0.000 1.348 5 c CA -0.311 56.010 56.329 -0.014 0.000 1.508 5 c CB -2.272 40.234 42.510 -0.007 0.000 2.295 5 c HN 0.828 nan 8.230 nan 0.000 0.605 6 R N 4.285 124.754 120.500 -0.052 0.000 2.831 6 R HA 0.690 5.031 4.340 0.002 0.000 0.266 6 R C -1.501 174.727 176.300 -0.120 0.000 1.051 6 R CA -1.124 54.931 56.100 -0.074 0.000 0.943 6 R CB 0.793 31.052 30.300 -0.068 0.000 1.228 6 R HN 0.421 nan 8.270 nan 0.000 0.467 7 L N 1.585 122.727 121.223 -0.135 0.000 2.380 7 L HA 0.362 4.703 4.340 0.002 0.000 0.273 7 L C -0.617 176.085 176.870 -0.280 0.000 1.138 7 L CA 0.028 54.753 54.840 -0.192 0.000 0.832 7 L CB 0.554 42.525 42.059 -0.146 0.000 1.124 7 L HN 0.503 nan 8.230 nan 0.000 0.454 8 R N 3.284 123.478 120.500 -0.510 0.000 2.445 8 R HA 0.470 4.811 4.340 0.002 0.000 0.308 8 R C -0.857 175.138 176.300 -0.508 0.000 0.961 8 R CA -0.497 55.184 56.100 -0.699 0.000 0.862 8 R CB 1.416 30.815 30.300 -1.501 0.000 1.144 8 R HN 0.649 nan 8.270 nan 0.000 0.447 9 S N 2.291 117.866 115.700 -0.209 0.000 2.552 9 S HA 0.470 4.941 4.470 0.002 0.000 0.314 9 S C -0.925 173.727 174.600 0.088 0.000 1.099 9 S CA -0.469 57.718 58.200 -0.022 0.000 1.070 9 S CB 0.922 64.106 63.200 -0.027 0.000 0.998 9 S HN 0.507 nan 8.310 nan 0.000 0.474 10 Q N 2.592 122.516 119.800 0.206 0.000 2.544 10 Q HA 0.555 4.896 4.340 0.002 0.000 0.291 10 Q C -1.434 174.675 176.000 0.181 0.000 1.068 10 Q CA -0.894 55.029 55.803 0.201 0.000 0.785 10 Q CB 2.088 30.989 28.738 0.272 0.000 1.481 10 Q HN 0.592 nan 8.270 nan 0.000 0.430 11 L N 2.040 123.338 121.223 0.124 0.000 2.287 11 L HA 0.632 4.973 4.340 0.002 0.000 0.287 11 L C -0.673 176.237 176.870 0.066 0.000 1.022 11 L CA -0.813 54.084 54.840 0.095 0.000 0.814 11 L CB 1.307 43.406 42.059 0.067 0.000 1.217 11 L HN 0.401 nan 8.230 nan 0.000 0.420 12 V N 1.809 121.753 119.914 0.051 0.000 2.962 12 V HA 0.698 4.819 4.120 0.002 0.000 0.313 12 V C -2.784 173.286 176.094 -0.041 0.000 1.099 12 V CA -2.686 59.605 62.300 -0.015 0.000 0.971 12 V CB 1.958 33.734 31.823 -0.078 0.000 1.028 12 V HN 0.436 nan 8.190 nan 0.000 0.430 13 P HA 0.239 nan 4.420 nan 0.000 0.276 13 P C 1.026 178.238 177.300 -0.147 0.000 1.230 13 P CA 0.088 63.135 63.100 -0.088 0.000 0.776 13 P CB 1.336 32.989 31.700 -0.078 0.000 0.888 14 V N 3.167 122.957 119.914 -0.208 0.000 2.594 14 V HA -0.235 3.886 4.120 0.002 0.000 0.253 14 V C 2.037 177.963 176.094 -0.280 0.000 1.069 14 V CA 1.579 63.672 62.300 -0.345 0.000 1.082 14 V CB -1.130 30.238 31.823 -0.759 0.000 0.680 14 V HN 0.455 nan 8.190 nan 0.000 0.469 15 R N 0.504 120.885 120.500 -0.198 0.000 2.152 15 R HA 0.009 4.350 4.340 0.002 0.000 0.232 15 R C 2.138 178.363 176.300 -0.126 0.000 1.117 15 R CA 1.405 57.423 56.100 -0.136 0.000 0.981 15 R CB -0.446 29.797 30.300 -0.095 0.000 0.870 15 R HN 0.649 nan 8.270 nan 0.000 0.451 16 A N 0.237 122.971 122.820 -0.144 0.000 2.169 16 A HA 0.045 4.366 4.320 0.002 0.000 0.212 16 A C 1.848 179.321 177.584 -0.185 0.000 1.153 16 A CA 0.281 52.227 52.037 -0.150 0.000 0.756 16 A CB -0.114 18.792 19.000 -0.157 0.000 0.813 16 A HN 0.287 nan 8.150 nan 0.000 0.471 17 L N -0.541 120.564 121.223 -0.197 0.000 2.456 17 L HA 0.016 4.357 4.340 0.002 0.000 0.224 17 L C 1.500 178.291 176.870 -0.133 0.000 1.148 17 L CA 0.550 55.270 54.840 -0.200 0.000 0.825 17 L CB -0.641 41.312 42.059 -0.177 0.000 0.937 17 L HN 0.555 nan 8.230 nan 0.000 0.450 18 G N 0.971 109.706 108.800 -0.108 0.000 2.374 18 G HA2 -0.283 3.678 3.960 0.002 0.000 0.289 18 G HA3 -0.283 3.678 3.960 0.002 0.000 0.289 18 G C 0.099 174.979 174.900 -0.033 0.000 1.004 18 G CA 0.285 45.343 45.100 -0.070 0.000 1.292 18 G HN 0.361 nan 8.290 nan 0.000 0.502 19 L N -0.303 120.919 121.223 -0.002 0.000 3.519 19 L HA 0.476 4.818 4.340 0.002 0.000 0.323 19 L C 1.557 178.501 176.870 0.124 0.000 1.289 19 L CA 0.555 55.436 54.840 0.069 0.000 1.039 19 L CB 0.263 42.377 42.059 0.091 0.000 1.438 19 L HN 1.458 nan 8.230 nan 0.000 0.619 20 G N 0.264 109.071 108.800 0.011 0.000 2.198 20 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 20 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 20 G C -0.310 174.434 174.900 -0.259 0.000 1.042 20 G CA 0.324 45.362 45.100 -0.103 0.000 0.791 20 G HN 0.538 nan 8.290 nan 0.000 0.502 21 H N -0.966 118.065 119.070 -0.065 0.000 2.759 21 H HA 0.648 5.205 4.556 0.002 0.000 0.354 21 H C 0.411 175.667 175.328 -0.121 0.000 1.074 21 H CA -0.767 55.238 56.048 -0.072 0.000 1.226 21 H CB 1.141 30.837 29.762 -0.110 0.000 1.648 21 H HN 0.341 nan 8.280 nan 0.000 0.529 22 R N 1.447 121.971 120.500 0.040 0.000 2.536 22 R HA 0.729 5.070 4.340 0.002 0.000 0.279 22 R C -0.716 175.588 176.300 0.006 0.000 1.001 22 R CA -0.804 55.293 56.100 -0.005 0.000 1.027 22 R CB 1.828 32.128 30.300 -0.000 0.000 1.096 22 R HN 0.553 nan 8.270 nan 0.000 0.502 23 S N 0.645 116.326 115.700 -0.031 0.000 2.604 23 S HA 0.011 4.482 4.470 0.002 0.000 0.296 23 S C -1.533 173.057 174.600 -0.016 0.000 1.097 23 S CA -0.990 57.204 58.200 -0.010 0.000 0.883 23 S CB 0.974 64.133 63.200 -0.068 0.000 1.081 23 S HN 0.738 nan 8.310 nan 0.000 0.448 24 D N 2.940 123.351 120.400 0.019 0.000 3.085 24 D HA 0.177 4.818 4.640 0.002 0.000 0.243 24 D C -0.013 176.303 176.300 0.028 0.000 1.232 24 D CA -0.124 53.886 54.000 0.017 0.000 0.913 24 D CB 0.164 40.980 40.800 0.026 0.000 1.108 24 D HN 0.580 nan 8.370 nan 0.000 0.468 25 E N 1.062 121.270 120.200 0.013 0.000 2.274 25 E HA 0.288 4.639 4.350 0.002 0.000 0.269 25 E C -1.005 175.600 176.600 0.009 0.000 0.891 25 E CA -0.673 55.748 56.400 0.035 0.000 0.784 25 E CB 1.762 31.517 29.700 0.091 0.000 1.225 25 E HN 0.169 nan 8.360 nan 0.000 0.412 26 L N 4.477 125.716 121.223 0.026 0.000 2.331 26 L HA 0.463 4.804 4.340 0.002 0.000 0.278 26 L C -0.145 176.757 176.870 0.053 0.000 1.106 26 L CA -0.656 54.199 54.840 0.025 0.000 0.824 26 L CB 1.068 43.145 42.059 0.031 0.000 1.142 26 L HN 0.387 nan 8.230 nan 0.000 0.443 27 V N 0.622 120.572 119.914 0.060 0.000 2.876 27 V HA 0.607 4.728 4.120 0.002 0.000 0.312 27 V C -0.251 175.921 176.094 0.130 0.000 1.085 27 V CA -1.277 61.082 62.300 0.098 0.000 0.945 27 V CB 1.872 33.758 31.823 0.105 0.000 1.017 27 V HN 0.614 nan 8.190 nan 0.000 0.428 28 R N 2.128 122.709 120.500 0.135 0.000 2.643 28 R HA 0.451 4.793 4.340 0.002 0.000 0.270 28 R C -1.027 175.412 176.300 0.231 0.000 1.061 28 R CA -0.014 56.178 56.100 0.152 0.000 1.107 28 R CB 0.276 30.637 30.300 0.103 0.000 0.999 28 R HN 0.920 nan 8.270 nan 0.000 0.460 29 F N 2.098 122.108 119.950 0.100 0.000 2.730 29 F HA 0.349 4.877 4.527 0.002 0.000 0.335 29 F C -0.657 175.272 175.800 0.214 0.000 1.212 29 F CA -0.620 57.458 58.000 0.131 0.000 1.016 29 F CB 1.170 40.232 39.000 0.103 0.000 1.290 29 F HN 0.337 nan 8.300 nan 0.000 0.495 30 R N 5.937 126.299 120.500 -0.231 0.000 2.532 30 R HA 0.753 5.094 4.340 0.002 0.000 0.295 30 R C -1.374 174.846 176.300 -0.134 0.000 0.968 30 R CA -0.808 55.232 56.100 -0.101 0.000 0.916 30 R CB 1.932 32.158 30.300 -0.124 0.000 1.124 30 R HN 0.636 nan 8.270 nan 0.000 0.463 31 F N -1.864 118.014 119.950 -0.120 0.000 2.685 31 F HA 0.619 5.146 4.527 0.001 0.000 0.315 31 F C -1.075 174.722 175.800 -0.006 0.000 1.126 31 F CA -1.334 56.637 58.000 -0.049 0.000 0.950 31 F CB 0.878 39.952 39.000 0.123 0.000 1.360 31 F HN 0.285 nan 8.300 nan 0.000 0.469 32 c N 1.854 120.536 118.600 0.136 0.000 2.358 32 c HA 0.896 5.467 4.570 0.002 0.000 0.342 32 c C -0.141 174.022 174.090 0.122 0.000 1.234 32 c CA -0.117 56.229 56.329 0.028 0.000 1.969 32 c CB 0.590 43.121 42.510 0.035 0.000 2.346 32 c HN 0.980 nan 8.230 nan 0.000 0.525 33 S N 1.234 116.953 115.700 0.031 0.000 2.578 33 S HA 0.883 5.354 4.470 0.002 0.000 0.272 33 S C -0.805 173.812 174.600 0.027 0.000 1.145 33 S CA 0.135 58.384 58.200 0.081 0.000 0.835 33 S CB 1.189 64.491 63.200 0.171 0.000 1.104 33 S HN 2.459 nan 8.310 nan 0.000 0.458 34 G N 0.519 109.343 108.800 0.040 0.000 2.347 34 G HA2 0.386 4.347 3.960 0.002 0.000 0.477 34 G HA3 0.386 4.347 3.960 0.002 0.000 0.477 34 G C -0.575 174.338 174.900 0.021 0.000 1.349 34 G CA -0.252 44.861 45.100 0.021 0.000 1.000 34 G HN 1.795 nan 8.290 nan 0.000 0.605 35 S N -1.563 114.145 115.700 0.014 0.000 2.548 35 S HA 0.445 4.916 4.470 0.002 0.000 0.277 35 S C 0.827 175.433 174.600 0.010 0.000 1.315 35 S CA 0.347 58.555 58.200 0.013 0.000 1.050 35 S CB 0.412 63.618 63.200 0.010 0.000 0.918 35 S HN 1.263 nan 8.310 nan 0.000 0.497 36 c N 5.123 123.731 118.600 0.013 0.000 3.115 36 c HA 0.303 4.874 4.570 0.002 0.000 0.277 36 c C 1.989 176.085 174.090 0.011 0.000 1.460 36 c CA -0.603 55.733 56.329 0.011 0.000 1.789 36 c CB -1.350 41.168 42.510 0.015 0.000 2.674 36 c HN 1.020 nan 8.230 nan 0.000 0.582 37 R N 1.327 121.833 120.500 0.010 0.000 2.377 37 R HA -0.077 4.264 4.340 0.002 0.000 0.207 37 R C 1.777 178.081 176.300 0.007 0.000 1.075 37 R CA 1.168 57.273 56.100 0.009 0.000 1.035 37 R CB -0.376 29.928 30.300 0.007 0.000 0.857 37 R HN 0.517 nan 8.270 nan 0.000 0.475 38 R N 0.514 121.018 120.500 0.006 0.000 2.140 38 R HA 0.115 4.456 4.340 0.002 0.000 0.213 38 R C 1.276 177.580 176.300 0.006 0.000 1.059 38 R CA 0.963 57.066 56.100 0.005 0.000 1.000 38 R CB 0.088 30.390 30.300 0.002 0.000 0.910 38 R HN 0.283 nan 8.270 nan 0.000 0.455 39 A N 1.131 123.956 122.820 0.008 0.000 2.411 39 A HA 0.220 4.541 4.320 0.002 0.000 0.251 39 A C -0.171 177.423 177.584 0.016 0.000 1.317 39 A CA -0.445 51.597 52.037 0.010 0.000 0.904 39 A CB -0.233 18.772 19.000 0.009 0.000 0.993 39 A HN 0.193 nan 8.150 nan 0.000 0.504 40 R N 1.096 121.605 120.500 0.016 0.000 2.640 40 R HA 0.225 4.566 4.340 0.002 0.000 0.270 40 R C 0.677 176.993 176.300 0.028 0.000 1.024 40 R CA 0.662 56.775 56.100 0.022 0.000 1.085 40 R CB 0.452 30.761 30.300 0.015 0.000 0.963 40 R HN 0.562 nan 8.270 nan 0.000 0.426 41 S N 2.311 118.038 115.700 0.045 0.000 2.707 41 S HA 0.307 4.778 4.470 0.002 0.000 0.276 41 S C -1.956 172.677 174.600 0.054 0.000 1.179 41 S CA -1.395 56.838 58.200 0.056 0.000 0.992 41 S CB 1.677 64.928 63.200 0.086 0.000 1.030 41 S HN 0.308 nan 8.310 nan 0.000 0.554 42 P HA -0.052 nan 4.420 nan 0.000 0.225 42 P C 1.286 178.617 177.300 0.052 0.000 1.156 42 P CA 0.880 64.006 63.100 0.044 0.000 0.787 42 P CB -0.170 31.555 31.700 0.042 0.000 0.802 43 H N 0.078 119.149 119.070 0.003 0.000 2.428 43 H HA -0.063 4.494 4.556 0.002 0.000 0.296 43 H C 0.839 176.169 175.328 0.004 0.000 1.062 43 H CA 1.260 57.310 56.048 0.003 0.000 1.350 43 H CB -0.084 29.680 29.762 0.004 0.000 1.403 43 H HN -0.011 nan 8.280 nan 0.000 0.533 44 D N 0.640 121.024 120.400 -0.027 0.000 2.183 44 D HA -0.066 4.575 4.640 0.002 0.000 0.203 44 D C 2.527 178.775 176.300 -0.086 0.000 0.969 44 D CA 0.437 54.402 54.000 -0.059 0.000 0.842 44 D CB 0.027 40.844 40.800 0.028 0.000 0.957 44 D HN 0.402 nan 8.370 nan 0.000 0.484 45 L N 0.138 121.324 121.223 -0.061 0.000 2.044 45 L HA -0.065 4.276 4.340 0.002 0.000 0.205 45 L C 2.388 179.214 176.870 -0.074 0.000 1.075 45 L CA 0.770 55.580 54.840 -0.049 0.000 0.747 45 L CB -0.420 41.624 42.059 -0.025 0.000 0.903 45 L HN -0.106 nan 8.230 nan 0.000 0.435 46 S N 0.229 115.872 115.700 -0.096 0.000 2.419 46 S HA -0.140 4.331 4.470 0.002 0.000 0.233 46 S C 1.785 176.300 174.600 -0.141 0.000 1.016 46 S CA 1.076 59.216 58.200 -0.099 0.000 0.974 46 S CB -0.229 62.918 63.200 -0.087 0.000 0.786 46 S HN 0.240 nan 8.310 nan 0.000 0.492 47 L N 1.913 122.997 121.223 -0.231 0.000 2.044 47 L HA 0.142 4.483 4.340 0.002 0.000 0.205 47 L C 2.287 179.091 176.870 -0.110 0.000 1.075 47 L CA 1.934 56.640 54.840 -0.223 0.000 0.747 47 L CB -1.205 40.652 42.059 -0.337 0.000 0.903 47 L HN 0.202 nan 8.230 nan 0.000 0.435 48 A N -1.398 121.370 122.820 -0.087 0.000 1.933 48 A HA -0.201 4.120 4.320 0.002 0.000 0.218 48 A C 2.518 180.078 177.584 -0.040 0.000 1.175 48 A CA 1.836 53.843 52.037 -0.049 0.000 0.628 48 A CB -1.115 17.864 19.000 -0.035 0.000 0.814 48 A HN 0.558 nan 8.150 nan 0.000 0.444 49 S N -0.395 115.278 115.700 -0.045 0.000 2.356 49 S HA -0.113 4.358 4.470 0.002 0.000 0.223 49 S C 1.958 176.540 174.600 -0.030 0.000 1.032 49 S CA 1.470 59.650 58.200 -0.033 0.000 1.005 49 S CB -0.501 62.679 63.200 -0.033 0.000 0.867 49 S HN 0.497 nan 8.310 nan 0.000 0.449 50 L N 0.745 121.945 121.223 -0.039 0.000 2.017 50 L HA -0.117 4.225 4.340 0.002 0.000 0.208 50 L C 2.533 179.389 176.870 -0.023 0.000 1.073 50 L CA 1.282 56.104 54.840 -0.030 0.000 0.745 50 L CB -0.649 41.388 42.059 -0.037 0.000 0.894 50 L HN 0.332 nan 8.230 nan 0.000 0.432 51 L N -0.376 120.831 121.223 -0.026 0.000 2.017 51 L HA -0.152 4.190 4.340 0.002 0.000 0.208 51 L C 2.711 179.573 176.870 -0.013 0.000 1.073 51 L CA 1.537 56.367 54.840 -0.017 0.000 0.745 51 L CB -1.171 40.877 42.059 -0.017 0.000 0.894 51 L HN 0.308 nan 8.230 nan 0.000 0.432 52 G N -0.447 108.344 108.800 -0.016 0.000 2.491 52 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 52 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 52 G C 1.578 176.473 174.900 -0.010 0.000 1.180 52 G CA 0.807 45.899 45.100 -0.012 0.000 0.774 52 G HN 0.490 nan 8.290 nan 0.000 0.562 53 A N -0.074 122.740 122.820 -0.011 0.000 2.235 53 A HA 0.441 4.762 4.320 0.002 0.000 0.208 53 A C 2.002 179.582 177.584 -0.007 0.000 1.172 53 A CA 1.307 53.339 52.037 -0.009 0.000 0.786 53 A CB -0.665 18.329 19.000 -0.010 0.000 0.804 53 A HN 1.731 nan 8.150 nan 0.000 0.479 54 G N -1.747 107.049 108.800 -0.007 0.000 2.273 54 G HA2 -0.053 3.909 3.960 0.002 0.000 0.280 54 G HA3 -0.053 3.909 3.960 0.002 0.000 0.280 54 G C 0.770 175.667 174.900 -0.005 0.000 1.047 54 G CA 0.521 45.618 45.100 -0.005 0.000 0.869 54 G HN 1.448 nan 8.290 nan 0.000 0.502 55 A N -1.009 121.807 122.820 -0.007 0.000 2.267 55 A HA 0.663 4.984 4.320 0.002 0.000 0.213 55 A C 0.985 178.566 177.584 -0.004 0.000 1.192 55 A CA 0.389 52.423 52.037 -0.005 0.000 0.851 55 A CB 0.372 19.368 19.000 -0.007 0.000 0.881 55 A HN 0.628 nan 8.150 nan 0.000 0.494 56 L N 1.550 122.770 121.223 -0.005 0.000 2.313 56 L HA 0.430 4.771 4.340 0.002 0.000 0.283 56 L C -0.529 176.342 176.870 0.001 0.000 1.013 56 L CA -1.054 53.785 54.840 -0.002 0.000 0.816 56 L CB 1.396 43.453 42.059 -0.004 0.000 1.236 56 L HN 0.157 nan 8.230 nan 0.000 0.419 57 R N 3.368 123.870 120.500 0.003 0.000 2.308 57 R HA 0.310 4.651 4.340 0.002 0.000 0.305 57 R C -2.255 174.048 176.300 0.005 0.000 1.053 57 R CA -2.399 53.703 56.100 0.003 0.000 0.957 57 R CB -0.035 30.267 30.300 0.004 0.000 1.022 57 R HN 0.293 nan 8.270 nan 0.000 0.461 58 P HA -0.028 nan 4.420 nan 0.000 0.251 58 P C -1.992 175.312 177.300 0.007 0.000 1.154 58 P CA -0.300 62.804 63.100 0.005 0.000 0.805 58 P CB -0.069 31.633 31.700 0.004 0.000 0.759 59 P HA 0.126 nan 4.420 nan 0.000 0.269 59 P C -2.363 174.942 177.300 0.009 0.000 1.215 59 P CA -1.332 61.774 63.100 0.010 0.000 0.780 59 P CB -0.363 31.345 31.700 0.014 0.000 0.898 60 P HA 0.022 nan 4.420 nan 0.000 0.261 60 P C 0.795 178.099 177.300 0.007 0.000 1.173 60 P CA 1.072 64.176 63.100 0.007 0.000 0.760 60 P CB -0.155 31.549 31.700 0.006 0.000 0.783 61 G N 3.137 111.941 108.800 0.006 0.000 2.488 61 G HA2 -0.208 3.753 3.960 0.002 0.000 0.237 61 G HA3 -0.208 3.753 3.960 0.002 0.000 0.237 61 G C -0.245 174.659 174.900 0.008 0.000 1.209 61 G CA 0.002 45.105 45.100 0.006 0.000 0.929 61 G HN 0.938 nan 8.290 nan 0.000 0.578 62 S N 0.768 116.474 115.700 0.009 0.000 2.537 62 S HA 0.424 4.895 4.470 0.002 0.000 0.286 62 S C 0.660 175.267 174.600 0.012 0.000 1.299 62 S CA 0.637 58.843 58.200 0.010 0.000 1.067 62 S CB 1.262 64.469 63.200 0.012 0.000 0.864 62 S HN 0.871 nan 8.310 nan 0.000 0.494 63 R N 3.134 123.641 120.500 0.011 0.000 2.679 63 R HA 0.186 4.527 4.340 0.002 0.000 0.268 63 R C -1.985 174.325 176.300 0.016 0.000 1.044 63 R CA -1.166 54.941 56.100 0.012 0.000 1.105 63 R CB 0.065 30.370 30.300 0.009 0.000 0.989 63 R HN 0.575 nan 8.270 nan 0.000 0.447 64 P HA 0.054 nan 4.420 nan 0.000 0.279 64 P C -0.646 176.669 177.300 0.025 0.000 1.239 64 P CA -0.444 62.672 63.100 0.027 0.000 0.789 64 P CB 1.236 32.957 31.700 0.034 0.000 0.933 65 V N 0.314 120.246 119.914 0.031 0.000 2.649 65 V HA 0.275 4.396 4.120 0.002 0.000 0.292 65 V C 1.092 177.205 176.094 0.031 0.000 1.055 65 V CA 0.166 62.483 62.300 0.028 0.000 1.023 65 V CB 0.547 32.389 31.823 0.032 0.000 0.992 65 V HN 0.664 nan 8.190 nan 0.000 0.480 66 S N 2.569 118.280 115.700 0.018 0.000 2.622 66 S HA 0.344 4.815 4.470 0.002 0.000 0.236 66 S C 0.270 174.881 174.600 0.018 0.000 0.956 66 S CA 0.078 58.283 58.200 0.007 0.000 0.971 66 S CB -0.749 62.443 63.200 -0.012 0.000 0.782 66 S HN 1.247 nan 8.310 nan 0.000 0.468 67 Q N -1.322 118.497 119.800 0.031 0.000 2.841 67 Q HA 0.551 4.892 4.340 0.002 0.000 0.309 67 Q C -3.551 172.470 176.000 0.036 0.000 0.868 67 Q CA -1.916 53.907 55.803 0.033 0.000 0.760 67 Q CB -0.196 28.555 28.738 0.022 0.000 1.454 67 Q HN 0.056 nan 8.270 nan 0.000 0.449 68 P HA 0.306 nan 4.420 nan 0.000 0.274 68 P C -0.979 176.337 177.300 0.028 0.000 1.237 68 P CA -0.246 62.871 63.100 0.029 0.000 0.793 68 P CB 0.642 32.356 31.700 0.023 0.000 0.977 69 C N 1.394 120.712 119.300 0.030 0.000 2.341 69 C HA 0.314 4.775 4.460 0.002 0.000 0.338 69 C C 0.803 175.813 174.990 0.033 0.000 1.257 69 C CA -0.552 58.486 59.018 0.034 0.000 1.883 69 C CB 0.481 28.244 27.740 0.039 0.000 2.334 69 C HN 0.656 nan 8.230 nan 0.000 0.524 70 c N 5.861 124.482 118.600 0.035 0.000 2.651 70 c HA 0.445 5.016 4.570 0.002 0.000 0.410 70 c C 0.215 174.331 174.090 0.044 0.000 1.372 70 c CA 0.387 56.734 56.329 0.030 0.000 1.707 70 c CB -1.278 41.250 42.510 0.030 0.000 2.501 70 c HN 0.849 nan 8.230 nan 0.000 0.598 71 R N 5.810 126.329 120.500 0.031 0.000 2.774 71 R HA 0.590 4.931 4.340 0.002 0.000 0.272 71 R C -2.838 173.467 176.300 0.008 0.000 1.000 71 R CA -1.885 54.241 56.100 0.044 0.000 0.906 71 R CB 1.718 32.049 30.300 0.051 0.000 1.227 71 R HN 0.502 nan 8.270 nan 0.000 0.468 72 P HA 0.080 nan 4.420 nan 0.000 0.275 72 P C 0.368 177.543 177.300 -0.207 0.000 1.227 72 P CA 0.040 63.071 63.100 -0.114 0.000 0.781 72 P CB 0.867 32.530 31.700 -0.062 0.000 0.906 73 T N 0.205 114.588 114.554 -0.285 0.000 2.985 73 T HA 0.266 4.617 4.350 0.002 0.000 0.254 73 T C 0.664 175.157 174.700 -0.345 0.000 1.021 73 T CA -0.111 61.849 62.100 -0.235 0.000 0.957 73 T CB 0.257 69.047 68.868 -0.131 0.000 1.047 73 T HN 0.410 nan 8.240 nan 0.000 0.511 74 R N -0.706 119.453 120.500 -0.568 0.000 2.734 74 R HA 0.661 5.002 4.340 0.002 0.000 0.271 74 R C -1.881 173.948 176.300 -0.786 0.000 1.021 74 R CA -0.880 54.917 56.100 -0.505 0.000 0.893 74 R CB 1.435 31.604 30.300 -0.218 0.000 1.244 74 R HN 0.169 nan 8.270 nan 0.000 0.464 75 Y N -0.250 120.039 120.300 -0.019 0.000 2.669 75 Y HA 0.479 5.029 4.550 0.001 0.000 0.335 75 Y C -0.339 175.549 175.900 -0.019 0.000 1.116 75 Y CA -0.978 57.106 58.100 -0.027 0.000 1.081 75 Y CB 2.042 40.491 38.460 -0.018 0.000 1.297 75 Y HN 0.630 nan 8.280 nan 0.000 0.484 76 E N 0.470 120.767 120.200 0.162 0.000 2.390 76 E HA 0.781 5.132 4.350 0.002 0.000 0.280 76 E C -1.689 174.961 176.600 0.083 0.000 0.992 76 E CA -1.272 55.183 56.400 0.092 0.000 0.790 76 E CB 1.945 31.677 29.700 0.052 0.000 1.248 76 E HN 0.752 nan 8.360 nan 0.000 0.447 77 A N 1.397 124.261 122.820 0.073 0.000 2.346 77 A HA 0.492 4.813 4.320 0.002 0.000 0.252 77 A C -0.268 177.358 177.584 0.069 0.000 1.089 77 A CA -0.439 51.634 52.037 0.060 0.000 0.797 77 A CB 0.742 19.772 19.000 0.049 0.000 1.047 77 A HN 0.361 nan 8.150 nan 0.000 0.494 78 V N 1.686 121.639 119.914 0.064 0.000 2.407 78 V HA 0.509 4.630 4.120 0.002 0.000 0.291 78 V C 0.197 176.325 176.094 0.057 0.000 1.018 78 V CA -0.025 62.333 62.300 0.097 0.000 0.842 78 V CB 1.278 33.187 31.823 0.144 0.000 0.996 78 V HN 1.108 nan 8.190 nan 0.000 0.426 79 S N 5.281 121.011 115.700 0.050 0.000 2.578 79 S HA 0.971 5.442 4.470 0.002 0.000 0.301 79 S C -0.822 173.788 174.600 0.015 0.000 1.091 79 S CA -0.579 57.523 58.200 -0.163 0.000 1.032 79 S CB 2.176 65.332 63.200 -0.074 0.000 1.064 79 S HN 0.905 nan 8.310 nan 0.000 0.508 80 F N -1.287 118.462 119.950 -0.336 0.000 2.779 80 F HA 0.692 5.220 4.527 0.002 0.000 0.316 80 F C -1.511 174.197 175.800 -0.152 0.000 1.164 80 F CA -1.471 56.436 58.000 -0.156 0.000 0.924 80 F CB 1.272 40.191 39.000 -0.136 0.000 1.348 80 F HN 0.412 nan 8.300 nan 0.000 0.467 81 M N 2.997 122.712 119.600 0.192 0.000 2.149 81 M HA 0.260 4.741 4.480 0.002 0.000 0.342 81 M C -1.030 175.445 176.300 0.292 0.000 1.068 81 M CA -0.501 54.868 55.300 0.116 0.000 0.991 81 M CB 1.162 33.858 32.600 0.160 0.000 1.596 81 M HN 0.807 nan 8.290 nan 0.000 0.439 82 D N 2.414 122.918 120.400 0.173 0.000 2.398 82 D HA 0.128 4.769 4.640 0.002 0.000 0.247 82 D C 1.331 177.756 176.300 0.209 0.000 1.227 82 D CA -0.587 53.620 54.000 0.344 0.000 0.980 82 D CB 0.517 41.494 40.800 0.294 0.000 1.106 82 D HN 0.427 nan 8.370 nan 0.000 0.493 83 V N -1.242 118.786 119.914 0.189 0.000 2.439 83 V HA -0.303 3.818 4.120 0.002 0.000 0.253 83 V C 0.988 177.136 176.094 0.089 0.000 1.074 83 V CA 2.002 64.370 62.300 0.114 0.000 1.076 83 V CB -1.241 30.634 31.823 0.088 0.000 0.664 83 V HN 0.466 nan 8.190 nan 0.000 0.461 84 N N 0.304 119.058 118.700 0.090 0.000 2.362 84 N HA 0.226 4.967 4.740 0.002 0.000 0.211 84 N C 0.817 176.367 175.510 0.067 0.000 1.170 84 N CA 0.799 53.889 53.050 0.067 0.000 0.828 84 N CB 0.296 38.818 38.487 0.058 0.000 1.034 84 N HN 0.605 nan 8.380 nan 0.000 0.475 85 S N -0.926 114.823 115.700 0.080 0.000 3.473 85 S HA -0.205 4.266 4.470 0.002 0.000 0.339 85 S C -0.256 174.391 174.600 0.079 0.000 1.148 85 S CA 0.887 59.135 58.200 0.081 0.000 0.969 85 S CB -1.787 61.453 63.200 0.066 0.000 0.936 85 S HN 0.431 nan 8.310 nan 0.000 0.530 86 T N 1.373 115.966 114.554 0.066 0.000 2.799 86 T HA 0.393 4.744 4.350 0.002 0.000 0.286 86 T C -0.301 174.411 174.700 0.020 0.000 0.973 86 T CA -0.321 61.814 62.100 0.059 0.000 1.035 86 T CB 0.635 69.527 68.868 0.040 0.000 0.932 86 T HN 0.476 nan 8.240 nan 0.000 0.469 87 W N 5.000 126.227 121.300 -0.121 0.000 2.181 87 W HA 0.316 4.976 4.660 0.001 0.000 0.335 87 W C 0.127 176.474 176.519 -0.287 0.000 1.310 87 W CA -0.133 57.095 57.345 -0.195 0.000 1.226 87 W CB 0.436 29.823 29.460 -0.122 0.000 1.155 87 W HN 0.500 nan 8.180 nan 0.000 0.565 88 R N 3.595 123.305 120.500 -1.316 0.000 2.781 88 R HA 0.650 4.991 4.340 0.002 0.000 0.269 88 R C -1.230 174.072 176.300 -1.663 0.000 1.025 88 R CA -1.061 54.259 56.100 -1.300 0.000 0.914 88 R CB 1.471 31.030 30.300 -1.235 0.000 1.236 88 R HN 0.406 nan 8.270 nan 0.000 0.465 89 T N -0.553 113.397 114.554 -1.007 0.000 2.889 89 T HA 0.506 4.857 4.350 0.002 0.000 0.315 89 T C -1.766 172.763 174.700 -0.285 0.000 1.291 89 T CA -0.481 61.229 62.100 -0.650 0.000 1.028 89 T CB 1.630 70.144 68.868 -0.589 0.000 1.235 89 T HN 0.232 nan 8.240 nan 0.000 0.491 90 V N 4.113 123.951 119.914 -0.127 0.000 2.419 90 V HA 0.371 4.492 4.120 0.002 0.000 0.287 90 V C -0.666 175.421 176.094 -0.012 0.000 1.017 90 V CA -1.025 61.249 62.300 -0.043 0.000 0.844 90 V CB 1.440 33.270 31.823 0.011 0.000 1.011 90 V HN 0.940 nan 8.190 nan 0.000 0.429 91 D N 3.518 123.912 120.400 -0.011 0.000 2.419 91 D HA 0.232 4.873 4.640 0.002 0.000 0.236 91 D C 0.975 177.273 176.300 -0.005 0.000 1.165 91 D CA 0.226 54.230 54.000 0.007 0.000 0.882 91 D CB 0.185 40.990 40.800 0.007 0.000 1.201 91 D HN 0.539 nan 8.370 nan 0.000 0.443 92 R N 0.003 120.514 120.500 0.018 0.000 3.741 92 R HA -0.217 4.124 4.340 0.002 0.000 0.292 92 R C 0.880 177.130 176.300 -0.084 0.000 1.176 92 R CA 0.129 56.216 56.100 -0.021 0.000 0.794 92 R CB -1.623 28.588 30.300 -0.150 0.000 1.213 92 R HN 0.497 nan 8.270 nan 0.000 0.494 93 L N -0.867 120.363 121.223 0.010 0.000 2.270 93 L HA 0.086 4.427 4.340 0.002 0.000 0.210 93 L C 0.871 177.760 176.870 0.031 0.000 1.104 93 L CA 0.879 55.747 54.840 0.047 0.000 0.804 93 L CB 0.285 42.407 42.059 0.105 0.000 0.937 93 L HN 0.227 nan 8.230 nan 0.000 0.450 94 S N -0.638 115.065 115.700 0.005 0.000 2.513 94 S HA 0.664 5.135 4.470 0.002 0.000 0.299 94 S C -0.240 174.354 174.600 -0.011 0.000 1.087 94 S CA -0.704 57.396 58.200 -0.167 0.000 1.012 94 S CB 1.711 64.806 63.200 -0.175 0.000 1.044 94 S HN 0.180 nan 8.310 nan 0.000 0.485 95 A N 2.417 125.177 122.820 -0.100 0.000 2.388 95 A HA 0.528 4.849 4.320 0.002 0.000 0.257 95 A C 1.154 178.661 177.584 -0.129 0.000 1.095 95 A CA 0.228 52.205 52.037 -0.099 0.000 0.791 95 A CB 0.044 18.988 19.000 -0.092 0.000 1.029 95 A HN 1.175 nan 8.150 nan 0.000 0.489 96 T N -1.986 112.472 114.554 -0.160 0.000 3.058 96 T HA 0.597 4.949 4.350 0.002 0.000 0.278 96 T C 0.066 174.691 174.700 -0.125 0.000 0.974 96 T CA 0.630 62.659 62.100 -0.118 0.000 0.893 96 T CB -0.148 68.667 68.868 -0.088 0.000 1.138 96 T HN 2.029 nan 8.240 nan 0.000 0.529 97 A N -0.078 122.646 122.820 -0.161 0.000 2.582 97 A HA 0.648 4.970 4.320 0.002 0.000 0.297 97 A C -0.805 176.695 177.584 -0.140 0.000 1.059 97 A CA -0.878 51.078 52.037 -0.135 0.000 0.705 97 A CB 0.684 19.608 19.000 -0.126 0.000 1.279 97 A HN 0.417 nan 8.150 nan 0.000 0.404 98 c N 0.050 118.590 118.600 -0.100 0.000 2.630 98 c HA 1.070 5.641 4.570 0.002 0.000 0.346 98 c C 0.727 174.783 174.090 -0.057 0.000 1.245 98 c CA 0.118 56.401 56.329 -0.077 0.000 1.804 98 c CB 1.713 44.184 42.510 -0.065 0.000 2.279 98 c HN 1.796 nan 8.230 nan 0.000 0.498 99 G N -0.265 108.512 108.800 -0.037 0.000 2.655 99 G HA2 0.546 4.508 3.960 0.002 0.000 0.296 99 G HA3 0.546 4.508 3.960 0.002 0.000 0.296 99 G C -1.083 173.811 174.900 -0.010 0.000 1.485 99 G CA -0.296 44.789 45.100 -0.026 0.000 0.869 99 G HN 0.883 nan 8.290 nan 0.000 0.540 100 c N 0.000 118.597 118.600 -0.005 0.000 2.653 100 c HA 0.000 4.571 4.570 0.002 0.000 0.325 100 c CA 0.000 56.331 56.329 0.004 0.000 1.963 100 c CB 0.000 42.513 42.510 0.005 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568