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 1qty_1_W 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 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.708 29.700 0.013 0.000 0.812 14 V N 0.729 120.656 119.914 0.022 0.000 3.120 14 V HA 0.307 4.528 4.120 0.169 0.000 0.303 14 V C -0.146 175.965 176.094 0.030 0.000 1.238 14 V CA -0.965 61.351 62.300 0.027 0.000 1.008 14 V CB 2.143 33.986 31.823 0.033 0.000 1.064 14 V HN 0.009 nan 8.190 nan 0.000 0.434 15 V N 3.024 122.955 119.914 0.028 0.000 2.470 15 V HA 0.210 4.431 4.120 0.169 0.000 0.276 15 V C 0.606 176.727 176.094 0.044 0.000 1.040 15 V CA -0.650 61.665 62.300 0.026 0.000 1.008 15 V CB 0.292 32.122 31.823 0.012 0.000 0.990 15 V HN 0.787 nan 8.190 nan 0.000 0.477 16 K N 3.854 124.284 120.400 0.050 0.000 2.489 16 K HA 0.015 4.436 4.320 0.169 0.000 0.278 16 K C 0.900 177.560 176.600 0.101 0.000 1.000 16 K CA -0.056 56.282 56.287 0.086 0.000 1.012 16 K CB 0.479 33.024 32.500 0.076 0.000 0.903 16 K HN 0.640 nan 8.250 nan 0.000 0.485 17 F N 3.430 123.405 119.950 0.041 0.000 2.063 17 F HA -0.362 4.267 4.527 0.169 0.000 0.298 17 F C 1.994 177.849 175.800 0.093 0.000 1.105 17 F CA 1.858 59.896 58.000 0.063 0.000 1.215 17 F CB -0.046 38.979 39.000 0.042 0.000 0.972 17 F HN 0.496 nan 8.300 nan 0.000 0.483 18 M N 0.433 120.149 119.600 0.193 0.000 2.082 18 M HA -0.254 4.327 4.480 0.169 0.000 0.258 18 M C 1.942 178.253 176.300 0.018 0.000 1.069 18 M CA 1.869 57.233 55.300 0.106 0.000 1.102 18 M CB -1.449 31.227 32.600 0.126 0.000 1.336 18 M HN 0.226 nan 8.290 nan 0.000 0.404 19 D N 0.106 120.512 120.400 0.011 0.000 2.087 19 D HA -0.118 4.623 4.640 0.169 0.000 0.192 19 D C 2.184 178.460 176.300 -0.039 0.000 0.993 19 D CA 1.386 55.384 54.000 -0.004 0.000 0.828 19 D CB -0.566 40.234 40.800 0.002 0.000 0.968 19 D HN 0.191 nan 8.370 nan 0.000 0.448 20 V N 0.786 120.652 119.914 -0.080 0.000 2.317 20 V HA -0.306 3.915 4.120 0.169 0.000 0.251 20 V C 2.281 178.278 176.094 -0.161 0.000 1.065 20 V CA 1.759 63.986 62.300 -0.121 0.000 1.049 20 V CB -0.831 30.900 31.823 -0.154 0.000 0.651 20 V HN 0.184 nan 8.190 nan 0.000 0.450 21 Y N 1.272 121.353 120.300 -0.365 0.000 2.153 21 Y HA -0.198 4.453 4.550 0.169 0.000 0.289 21 Y C 2.762 178.608 175.900 -0.091 0.000 1.127 21 Y CA 1.935 59.855 58.100 -0.300 0.000 1.131 21 Y CB -0.343 37.836 38.460 -0.468 0.000 0.995 21 Y HN 0.320 nan 8.280 nan 0.000 0.505 22 Q N -0.178 119.725 119.800 0.172 0.000 2.170 22 Q HA -0.167 4.274 4.340 0.169 0.000 0.203 22 Q C 2.198 178.179 176.000 -0.032 0.000 0.976 22 Q CA 1.540 57.405 55.803 0.104 0.000 0.858 22 Q CB -0.295 28.488 28.738 0.075 0.000 0.907 22 Q HN 0.495 nan 8.270 nan 0.000 0.433 23 R N 0.720 121.190 120.500 -0.049 0.000 2.115 23 R HA -0.043 4.398 4.340 0.169 0.000 0.226 23 R C 2.568 178.871 176.300 0.005 0.000 1.100 23 R CA 1.472 57.538 56.100 -0.056 0.000 0.980 23 R CB -0.010 30.272 30.300 -0.029 0.000 0.875 23 R HN 0.284 nan 8.270 nan 0.000 0.445 24 S N -0.702 114.970 115.700 -0.047 0.000 2.458 24 S HA -0.059 4.513 4.470 0.169 0.000 0.223 24 S C 0.624 175.197 174.600 -0.045 0.000 1.019 24 S CA -0.288 57.884 58.200 -0.047 0.000 0.937 24 S CB -0.336 62.784 63.200 -0.134 0.000 0.788 24 S HN 0.246 nan 8.310 nan 0.000 0.511 25 Y N 3.153 123.315 120.300 -0.230 0.000 2.810 25 Y HA 0.107 4.758 4.550 0.169 0.000 0.332 25 Y C 0.976 176.925 175.900 0.083 0.000 1.243 25 Y CA -0.936 57.044 58.100 -0.199 0.000 1.537 25 Y CB -0.106 38.186 38.460 -0.279 0.000 1.265 25 Y HN 0.454 nan 8.280 nan 0.000 0.572 26 c N 8.978 127.134 118.600 -0.739 0.000 1.791 26 c HA 0.093 4.765 4.570 0.169 0.000 0.420 26 c C -0.148 173.929 174.090 -0.020 0.000 1.537 26 c CA 0.987 57.060 56.329 -0.425 0.000 1.508 26 c CB -2.461 39.698 42.510 -0.585 0.000 2.765 26 c HN 1.100 nan 8.230 nan 0.000 0.582 27 H N 2.472 121.483 119.070 -0.098 0.000 2.950 27 H HA 0.623 5.280 4.556 0.169 0.000 0.307 27 H C -3.347 171.980 175.328 -0.002 0.000 1.403 27 H CA -1.611 54.431 56.048 -0.010 0.000 1.145 27 H CB 0.508 30.288 29.762 0.030 0.000 1.844 27 H HN 0.258 nan 8.280 nan 0.000 0.515 28 P HA 0.254 nan 4.420 nan 0.000 0.280 28 P C -0.859 176.409 177.300 -0.054 0.000 1.300 28 P CA -0.000 63.097 63.100 -0.004 0.000 0.785 28 P CB 0.510 32.252 31.700 0.070 0.000 0.874 29 I N 1.578 122.040 120.570 -0.180 0.000 2.646 29 I HA 0.294 4.565 4.170 0.169 0.000 0.299 29 I C 0.242 176.296 176.117 -0.104 0.000 1.036 29 I CA -1.465 59.744 61.300 -0.153 0.000 1.074 29 I CB 2.160 39.990 38.000 -0.284 0.000 1.258 29 I HN 0.226 nan 8.210 nan 0.000 0.430 30 E N 4.705 124.865 120.200 -0.066 0.000 2.415 30 E HA 0.096 4.548 4.350 0.169 0.000 0.260 30 E C -1.242 175.305 176.600 -0.088 0.000 1.016 30 E CA 0.242 56.599 56.400 -0.072 0.000 0.924 30 E CB 0.539 30.207 29.700 -0.052 0.000 0.961 30 E HN 0.529 nan 8.360 nan 0.000 0.459 31 T N 5.170 119.659 114.554 -0.108 0.000 2.863 31 T HA 0.366 4.817 4.350 0.169 0.000 0.285 31 T C -0.211 174.417 174.700 -0.120 0.000 1.009 31 T CA -0.742 61.292 62.100 -0.110 0.000 0.989 31 T CB 0.808 69.602 68.868 -0.124 0.000 1.004 31 T HN 0.409 nan 8.240 nan 0.000 0.455 32 L N 2.966 124.126 121.223 -0.105 0.000 2.272 32 L HA 0.459 4.900 4.340 0.169 0.000 0.284 32 L C -0.403 176.396 176.870 -0.118 0.000 1.045 32 L CA -0.832 53.937 54.840 -0.117 0.000 0.842 32 L CB 0.591 42.596 42.059 -0.090 0.000 1.224 32 L HN 0.358 nan 8.230 nan 0.000 0.430 33 V N 1.331 121.148 119.914 -0.162 0.000 2.509 33 V HA 0.164 4.386 4.120 0.169 0.000 0.284 33 V C 0.187 176.185 176.094 -0.161 0.000 1.047 33 V CA -0.661 61.552 62.300 -0.146 0.000 0.952 33 V CB 1.902 33.628 31.823 -0.161 0.000 0.988 33 V HN 0.552 nan 8.190 nan 0.000 0.469 34 D N 3.213 123.565 120.400 -0.080 0.000 2.343 34 D HA 0.167 4.908 4.640 0.169 0.000 0.255 34 D C 1.281 177.513 176.300 -0.114 0.000 1.187 34 D CA -0.062 53.906 54.000 -0.053 0.000 0.875 34 D CB 0.970 41.819 40.800 0.083 0.000 1.136 34 D HN 0.429 nan 8.370 nan 0.000 0.469 35 I N 3.404 123.793 120.570 -0.301 0.000 2.315 35 I HA -0.324 3.948 4.170 0.169 0.000 0.251 35 I C 1.646 177.560 176.117 -0.337 0.000 1.125 35 I CA 0.846 61.885 61.300 -0.435 0.000 1.392 35 I CB -0.434 37.077 38.000 -0.815 0.000 1.065 35 I HN 0.370 nan 8.210 nan 0.000 0.424 36 F N 1.417 121.414 119.950 0.077 0.000 2.031 36 F HA -0.268 4.357 4.527 0.163 0.000 0.295 36 F C 2.894 178.780 175.800 0.143 0.000 1.133 36 F CA 1.871 59.966 58.000 0.160 0.000 1.188 36 F CB -1.344 37.751 39.000 0.158 0.000 0.974 36 F HN 0.140 nan 8.300 nan 0.000 0.473 37 Q N 0.559 120.538 119.800 0.299 0.000 2.224 37 Q HA -0.285 4.156 4.340 0.169 0.000 0.213 37 Q C 1.688 177.800 176.000 0.186 0.000 0.998 37 Q CA 2.201 58.122 55.803 0.197 0.000 0.895 37 Q CB -0.411 28.407 28.738 0.133 0.000 0.926 37 Q HN 0.391 nan 8.270 nan 0.000 0.417 38 E N -0.141 120.186 120.200 0.212 0.000 2.107 38 E HA -0.088 4.364 4.350 0.169 0.000 0.191 38 E C 0.128 176.985 176.600 0.428 0.000 0.982 38 E CA 0.936 57.520 56.400 0.306 0.000 0.809 38 E CB 0.084 30.026 29.700 0.404 0.000 0.756 38 E HN 0.499 nan 8.360 nan 0.000 0.459 39 Y N 0.457 120.776 120.300 0.033 0.000 2.638 39 Y HA 0.251 4.902 4.550 0.169 0.000 0.367 39 Y C -1.846 174.140 175.900 0.143 0.000 1.001 39 Y CA -3.389 54.730 58.100 0.033 0.000 1.133 39 Y CB 0.782 39.217 38.460 -0.042 0.000 1.199 39 Y HN -0.031 nan 8.280 nan 0.000 0.642 40 P HA 0.029 nan 4.420 nan 0.000 0.269 40 P C 0.056 177.471 177.300 0.191 0.000 1.376 40 P CA 0.847 64.092 63.100 0.241 0.000 0.775 40 P CB 0.487 32.284 31.700 0.161 0.000 1.345 41 D N -0.014 120.502 120.400 0.193 0.000 2.525 41 D HA -0.018 4.723 4.640 0.169 0.000 0.248 41 D C 0.766 177.171 176.300 0.175 0.000 1.000 41 D CA 0.634 54.716 54.000 0.136 0.000 0.923 41 D CB -0.114 40.724 40.800 0.063 0.000 1.101 41 D HN 0.295 nan 8.370 nan 0.000 0.493 42 E N 1.775 122.127 120.200 0.254 0.000 2.346 42 E HA 0.060 4.511 4.350 0.169 0.000 0.317 42 E C 0.566 177.365 176.600 0.332 0.000 1.404 42 E CA -0.004 56.542 56.400 0.244 0.000 1.534 42 E CB 0.227 30.070 29.700 0.239 0.000 1.309 42 E HN 0.287 nan 8.360 nan 0.000 0.499 43 I N 1.036 121.760 120.570 0.257 0.000 3.735 43 I HA -0.107 4.164 4.170 0.169 0.000 0.310 43 I C 1.838 178.044 176.117 0.148 0.000 1.270 43 I CA 0.617 62.041 61.300 0.206 0.000 1.207 43 I CB -0.832 37.230 38.000 0.103 0.000 1.013 43 I HN 0.322 nan 8.210 nan 0.000 0.452 44 E N 0.456 120.779 120.200 0.205 0.000 2.479 44 E HA -0.024 4.427 4.350 0.169 0.000 0.193 44 E C -0.027 176.662 176.600 0.148 0.000 1.049 44 E CA 0.024 56.524 56.400 0.167 0.000 0.870 44 E CB 0.059 29.881 29.700 0.203 0.000 0.944 44 E HN 0.406 nan 8.360 nan 0.000 0.492 45 Y N 0.093 120.340 120.300 -0.088 0.000 2.567 45 Y HA 0.511 5.174 4.550 0.188 0.000 0.333 45 Y C 0.259 175.967 175.900 -0.320 0.000 1.106 45 Y CA -1.155 56.785 58.100 -0.266 0.000 1.157 45 Y CB 1.877 40.053 38.460 -0.473 0.000 1.277 45 Y HN -0.115 nan 8.280 nan 0.000 0.490 46 I N 2.753 123.180 120.570 -0.238 0.000 2.447 46 I HA 0.240 4.511 4.170 0.169 0.000 0.287 46 I C -1.280 174.707 176.117 -0.216 0.000 1.023 46 I CA -0.570 60.667 61.300 -0.104 0.000 1.083 46 I CB 1.192 39.172 38.000 -0.034 0.000 1.245 46 I HN 0.449 nan 8.210 nan 0.000 0.434 47 F N 5.659 125.687 119.950 0.130 0.000 2.403 47 F HA 0.505 5.141 4.527 0.181 0.000 0.326 47 F C 0.353 176.154 175.800 0.001 0.000 1.081 47 F CA -0.581 57.424 58.000 0.009 0.000 1.041 47 F CB 0.972 39.870 39.000 -0.169 0.000 1.234 47 F HN 0.137 nan 8.300 nan 0.000 0.503 48 K N 2.656 123.186 120.400 0.217 0.000 2.652 48 K HA 0.299 4.720 4.320 0.169 0.000 0.249 48 K C -2.839 173.801 176.600 0.067 0.000 0.986 48 K CA -1.716 54.635 56.287 0.106 0.000 0.867 48 K CB 2.308 34.854 32.500 0.078 0.000 1.201 48 K HN 0.248 nan 8.250 nan 0.000 0.450 49 P HA 0.039 nan 4.420 nan 0.000 0.274 49 P C 0.470 177.765 177.300 -0.007 0.000 1.256 49 P CA -0.303 62.798 63.100 0.001 0.000 0.795 49 P CB 0.960 32.637 31.700 -0.039 0.000 1.038 50 S N -0.883 114.823 115.700 0.011 0.000 2.522 50 S HA 0.020 4.591 4.470 0.169 0.000 0.227 50 S C 1.078 175.602 174.600 -0.127 0.000 0.986 50 S CA 0.127 58.324 58.200 -0.004 0.000 0.929 50 S CB -1.235 62.051 63.200 0.143 0.000 0.769 50 S HN 0.737 nan 8.310 nan 0.000 0.529 51 C N 0.244 119.466 119.300 -0.130 0.000 2.971 51 C HA 0.968 5.529 4.460 0.169 0.000 0.310 51 C C -0.395 174.441 174.990 -0.257 0.000 1.285 51 C CA -0.612 58.294 59.018 -0.187 0.000 1.593 51 C CB 1.223 28.898 27.740 -0.109 0.000 2.076 51 C HN 0.598 nan 8.230 nan 0.000 0.472 52 V N -2.529 117.173 119.914 -0.354 0.000 3.130 52 V HA 0.946 5.167 4.120 0.169 0.000 0.310 52 V C -3.066 172.832 176.094 -0.327 0.000 1.158 52 V CA -1.990 60.066 62.300 -0.407 0.000 1.029 52 V CB 2.009 33.389 31.823 -0.738 0.000 1.057 52 V HN 0.909 nan 8.190 nan 0.000 0.436 53 P HA 0.612 nan 4.420 nan 0.000 0.297 53 P C -1.262 175.918 177.300 -0.200 0.000 1.342 53 P CA -0.228 62.757 63.100 -0.192 0.000 0.801 53 P CB 1.028 32.647 31.700 -0.136 0.000 0.920 54 L N 3.417 124.528 121.223 -0.187 0.000 2.388 54 L HA 0.555 4.996 4.340 0.169 0.000 0.264 54 L C 0.398 177.184 176.870 -0.141 0.000 0.998 54 L CA -1.149 53.592 54.840 -0.165 0.000 0.817 54 L CB 2.038 43.982 42.059 -0.193 0.000 1.338 54 L HN 0.138 nan 8.230 nan 0.000 0.414 55 M N 2.535 122.068 119.600 -0.112 0.000 2.162 55 M HA 0.400 4.981 4.480 0.169 0.000 0.356 55 M C -0.412 175.787 176.300 -0.168 0.000 1.303 55 M CA 0.001 55.244 55.300 -0.095 0.000 1.116 55 M CB 0.547 33.125 32.600 -0.036 0.000 1.632 55 M HN 0.423 nan 8.290 nan 0.000 0.469 56 R N 1.104 121.497 120.500 -0.179 0.000 2.808 56 R HA 0.489 4.930 4.340 0.169 0.000 0.272 56 R C -1.312 174.956 176.300 -0.053 0.000 0.995 56 R CA -0.861 55.070 56.100 -0.281 0.000 0.917 56 R CB 1.346 31.460 30.300 -0.310 0.000 1.217 56 R HN 0.722 nan 8.270 nan 0.000 0.471 57 c N 0.933 119.653 118.600 0.201 0.000 2.653 57 c HA 0.740 5.411 4.570 0.169 0.000 0.421 57 c C 1.059 175.121 174.090 -0.047 0.000 1.334 57 c CA 0.300 56.682 56.329 0.089 0.000 1.885 57 c CB -0.115 42.472 42.510 0.128 0.000 2.645 57 c HN 0.775 nan 8.230 nan 0.000 0.601 58 G N 0.915 109.619 108.800 -0.161 0.000 2.623 58 G HA2 0.771 4.833 3.960 0.169 0.000 0.290 58 G HA3 0.771 4.833 3.960 0.169 0.000 0.290 58 G C -0.656 174.094 174.900 -0.251 0.000 1.437 58 G CA 0.427 45.414 45.100 -0.188 0.000 0.798 58 G HN 1.648 nan 8.290 nan 0.000 0.488 59 G N -2.007 106.678 108.800 -0.191 0.000 2.462 59 G HA2 0.418 4.479 3.960 0.169 0.000 0.685 59 G HA3 0.418 4.479 3.960 0.169 0.000 0.685 59 G C 0.015 174.807 174.900 -0.181 0.000 1.295 59 G CA -0.003 44.994 45.100 -0.172 0.000 0.941 59 G HN 2.064 nan 8.290 nan 0.000 0.554 60 C N -1.687 117.490 119.300 -0.204 0.000 2.401 60 C HA 0.780 5.341 4.460 0.169 0.000 0.356 60 C C 1.560 176.373 174.990 -0.295 0.000 1.192 60 C CA -0.093 58.810 59.018 -0.192 0.000 2.028 60 C CB 0.937 28.601 27.740 -0.127 0.000 2.344 60 C HN 1.069 nan 8.230 nan 0.000 0.525 61 c N 0.738 119.229 118.600 -0.182 0.000 3.065 61 c HA 0.234 4.905 4.570 0.169 0.000 0.285 61 c C 1.067 175.171 174.090 0.023 0.000 1.257 61 c CA 0.032 56.278 56.329 -0.140 0.000 1.691 61 c CB -1.685 40.775 42.510 -0.084 0.000 2.089 61 c HN 1.009 nan 8.230 nan 0.000 0.630 62 N N 1.486 120.195 118.700 0.015 0.000 2.741 62 N HA -0.161 4.681 4.740 0.169 0.000 0.251 62 N C -0.598 174.965 175.510 0.089 0.000 1.112 62 N CA 1.694 54.791 53.050 0.078 0.000 0.750 62 N CB -1.056 37.531 38.487 0.166 0.000 1.119 62 N HN 0.716 nan 8.380 nan 0.000 0.561 63 D N 0.164 120.599 120.400 0.058 0.000 2.470 63 D HA 0.083 4.824 4.640 0.169 0.000 0.233 63 D C 0.636 176.954 176.300 0.031 0.000 1.372 63 D CA -0.312 53.721 54.000 0.054 0.000 0.994 63 D CB 0.805 41.645 40.800 0.066 0.000 1.377 63 D HN -0.180 nan 8.370 nan 0.000 0.586 64 E N 1.950 122.165 120.200 0.026 0.000 2.352 64 E HA -0.150 4.301 4.350 0.169 0.000 0.203 64 E C 1.619 178.227 176.600 0.013 0.000 1.024 64 E CA 0.998 57.407 56.400 0.015 0.000 0.842 64 E CB 0.061 29.771 29.700 0.016 0.000 0.753 64 E HN 0.682 nan 8.360 nan 0.000 0.508 65 G N -0.259 108.552 108.800 0.018 0.000 2.623 65 G HA2 0.079 4.140 3.960 0.169 0.000 0.214 65 G HA3 0.079 4.140 3.960 0.169 0.000 0.214 65 G C 0.740 175.648 174.900 0.012 0.000 1.138 65 G CA -0.076 45.034 45.100 0.016 0.000 0.794 65 G HN 0.064 nan 8.290 nan 0.000 0.535 66 L N 0.296 121.527 121.223 0.013 0.000 2.334 66 L HA 0.575 5.016 4.340 0.169 0.000 0.272 66 L C -0.184 176.679 176.870 -0.012 0.000 1.020 66 L CA -0.931 53.912 54.840 0.006 0.000 0.812 66 L CB 2.009 44.079 42.059 0.019 0.000 1.264 66 L HN 0.274 nan 8.230 nan 0.000 0.439 67 E N 0.687 120.874 120.200 -0.022 0.000 2.292 67 E HA 0.289 4.741 4.350 0.169 0.000 0.272 67 E C -1.525 175.043 176.600 -0.054 0.000 0.881 67 E CA -0.879 55.499 56.400 -0.037 0.000 0.754 67 E CB 1.950 31.634 29.700 -0.026 0.000 1.201 67 E HN 0.562 nan 8.360 nan 0.000 0.425 68 c N 4.444 122.997 118.600 -0.078 0.000 2.540 68 c HA 0.516 5.187 4.570 0.169 0.000 0.377 68 c C 0.256 174.305 174.090 -0.068 0.000 1.274 68 c CA -0.011 56.260 56.329 -0.095 0.000 1.718 68 c CB -1.465 40.961 42.510 -0.141 0.000 2.391 68 c HN 0.493 nan 8.230 nan 0.000 0.565 69 V N 4.608 124.482 119.914 -0.068 0.000 3.074 69 V HA 0.830 5.051 4.120 0.169 0.000 0.314 69 V C -2.703 173.312 176.094 -0.132 0.000 1.117 69 V CA -2.309 59.937 62.300 -0.090 0.000 1.014 69 V CB 1.914 33.689 31.823 -0.079 0.000 1.057 69 V HN 0.660 nan 8.190 nan 0.000 0.438 70 P HA 0.259 nan 4.420 nan 0.000 0.276 70 P C 0.301 177.496 177.300 -0.174 0.000 1.230 70 P CA 0.287 63.194 63.100 -0.322 0.000 0.776 70 P CB 1.289 32.508 31.700 -0.802 0.000 0.888 71 T N -1.284 113.210 114.554 -0.100 0.000 3.040 71 T HA 0.246 4.697 4.350 0.169 0.000 0.266 71 T C 0.222 174.900 174.700 -0.038 0.000 1.005 71 T CA -0.014 62.054 62.100 -0.054 0.000 0.906 71 T CB 0.270 69.124 68.868 -0.022 0.000 1.082 71 T HN 0.453 nan 8.240 nan 0.000 0.531 72 E N 0.248 120.423 120.200 -0.042 0.000 2.347 72 E HA 0.361 4.812 4.350 0.169 0.000 0.285 72 E C -1.468 175.133 176.600 0.002 0.000 0.925 72 E CA -0.357 56.035 56.400 -0.012 0.000 0.779 72 E CB 2.266 31.970 29.700 0.007 0.000 1.233 72 E HN 0.435 nan 8.360 nan 0.000 0.414 73 E N 0.620 120.831 120.200 0.017 0.000 2.428 73 E HA 0.711 5.163 4.350 0.169 0.000 0.259 73 E C -1.069 175.563 176.600 0.053 0.000 0.930 73 E CA -0.904 55.530 56.400 0.057 0.000 0.823 73 E CB 2.043 31.779 29.700 0.059 0.000 1.403 73 E HN 0.480 nan 8.360 nan 0.000 0.415 74 S N -0.090 115.649 115.700 0.066 0.000 2.688 74 S HA 0.322 4.893 4.470 0.169 0.000 0.269 74 S C -1.622 173.010 174.600 0.054 0.000 1.060 74 S CA -1.109 57.119 58.200 0.047 0.000 0.844 74 S CB 0.744 63.968 63.200 0.040 0.000 1.095 74 S HN 0.434 nan 8.310 nan 0.000 0.466 75 N N 0.171 118.895 118.700 0.041 0.000 2.404 75 N HA 0.728 5.569 4.740 0.169 0.000 0.297 75 N C -1.276 174.263 175.510 0.049 0.000 1.163 75 N CA -0.492 52.586 53.050 0.046 0.000 0.864 75 N CB 2.036 40.537 38.487 0.023 0.000 1.247 75 N HN 0.786 nan 8.380 nan 0.000 0.510 76 I N -0.086 120.530 120.570 0.077 0.000 2.569 76 I HA 0.260 4.531 4.170 0.169 0.000 0.290 76 I C -0.918 175.265 176.117 0.109 0.000 1.088 76 I CA -0.237 61.111 61.300 0.080 0.000 1.047 76 I CB 1.835 39.883 38.000 0.080 0.000 1.237 76 I HN 0.297 nan 8.210 nan 0.000 0.421 77 T N 8.326 122.919 114.554 0.066 0.000 2.795 77 T HA 0.594 5.045 4.350 0.169 0.000 0.282 77 T C -0.348 174.399 174.700 0.079 0.000 0.980 77 T CA -0.421 61.712 62.100 0.054 0.000 1.012 77 T CB 0.970 69.841 68.868 0.006 0.000 0.936 77 T HN 0.447 nan 8.240 nan 0.000 0.457 78 M N 2.255 121.930 119.600 0.125 0.000 2.530 78 M HA 0.380 4.961 4.480 0.169 0.000 0.307 78 M C -0.196 176.142 176.300 0.063 0.000 1.161 78 M CA -0.857 54.503 55.300 0.100 0.000 0.903 78 M CB 2.536 35.215 32.600 0.130 0.000 1.711 78 M HN 0.425 nan 8.290 nan 0.000 0.451 79 Q N 2.535 122.355 119.800 0.032 0.000 2.324 79 Q HA 0.342 4.783 4.340 0.169 0.000 0.257 79 Q C -1.170 174.849 176.000 0.032 0.000 1.080 79 Q CA 0.021 55.838 55.803 0.025 0.000 0.907 79 Q CB 0.480 29.229 28.738 0.018 0.000 1.274 79 Q HN 0.356 nan 8.270 nan 0.000 0.434 80 I N 3.296 123.891 120.570 0.041 0.000 2.493 80 I HA 0.343 4.615 4.170 0.169 0.000 0.298 80 I C -0.075 176.122 176.117 0.133 0.000 0.998 80 I CA -0.934 60.404 61.300 0.063 0.000 1.137 80 I CB 1.486 39.495 38.000 0.016 0.000 1.310 80 I HN 0.690 nan 8.210 nan 0.000 0.445 81 M N 6.318 126.017 119.600 0.165 0.000 2.209 81 M HA 0.537 5.118 4.480 0.169 0.000 0.355 81 M C -1.018 175.452 176.300 0.284 0.000 1.171 81 M CA -0.117 55.300 55.300 0.196 0.000 1.069 81 M CB 0.804 33.480 32.600 0.127 0.000 1.622 81 M HN 0.498 nan 8.290 nan 0.000 0.459 82 R N 5.331 126.025 120.500 0.323 0.000 2.494 82 R HA 0.648 5.089 4.340 0.169 0.000 0.305 82 R C -1.299 175.063 176.300 0.103 0.000 0.959 82 R CA -0.420 55.855 56.100 0.291 0.000 0.864 82 R CB 1.315 31.995 30.300 0.633 0.000 1.159 82 R HN 0.730 nan 8.270 nan 0.000 0.446 83 I N 2.422 122.944 120.570 -0.079 0.000 2.371 83 I HA 0.232 4.503 4.170 0.169 0.000 0.282 83 I C -0.283 175.618 176.117 -0.361 0.000 1.031 83 I CA -0.756 60.433 61.300 -0.185 0.000 1.180 83 I CB 1.424 39.349 38.000 -0.125 0.000 1.336 83 I HN 0.435 nan 8.210 nan 0.000 0.467 84 K N 8.846 128.933 120.400 -0.522 0.000 2.273 84 K HA 0.356 4.778 4.320 0.169 0.000 0.287 84 K C -2.372 174.019 176.600 -0.349 0.000 1.089 84 K CA -1.490 54.419 56.287 -0.630 0.000 0.909 84 K CB 0.580 32.631 32.500 -0.747 0.000 1.123 84 K HN 0.109 nan 8.250 nan 0.000 0.473 85 P HA -0.187 nan 4.420 nan 0.000 0.268 85 P C -0.984 176.189 177.300 -0.211 0.000 1.171 85 P CA 0.764 63.682 63.100 -0.303 0.000 0.761 85 P CB 0.190 31.745 31.700 -0.240 0.000 0.786 86 H N -0.140 118.874 119.070 -0.095 0.000 2.445 86 H HA -0.217 4.318 4.556 -0.035 0.000 0.322 86 H C 0.269 175.541 175.328 -0.093 0.000 1.053 86 H CA 1.249 57.249 56.048 -0.079 0.000 1.109 86 H CB -1.370 28.354 29.762 -0.062 0.000 1.546 86 H HN 0.536 nan 8.280 nan 0.000 0.397 87 Q N -1.741 118.020 119.800 -0.064 0.000 3.052 87 Q HA 0.408 4.849 4.340 0.169 0.000 0.309 87 Q C 0.164 176.070 176.000 -0.157 0.000 0.876 87 Q CA -0.079 55.666 55.803 -0.097 0.000 0.796 87 Q CB 0.700 29.370 28.738 -0.113 0.000 1.564 87 Q HN 0.438 nan 8.270 nan 0.000 0.469 88 G N 1.096 109.793 108.800 -0.173 0.000 3.185 88 G HA2 0.074 4.135 3.960 0.169 0.000 0.230 88 G HA3 0.074 4.135 3.960 0.169 0.000 0.230 88 G C -0.814 173.921 174.900 -0.275 0.000 1.240 88 G CA 0.587 45.552 45.100 -0.226 0.000 0.859 88 G HN 0.494 nan 8.290 nan 0.000 0.589 89 Q N 0.391 120.058 119.800 -0.222 0.000 3.147 89 Q HA 0.209 4.650 4.340 0.169 0.000 0.224 89 Q C -1.285 174.711 176.000 -0.007 0.000 0.901 89 Q CA -0.885 54.846 55.803 -0.121 0.000 0.729 89 Q CB 1.177 29.879 28.738 -0.060 0.000 1.363 89 Q HN 0.847 nan 8.270 nan 0.000 0.467 90 H N 0.223 119.320 119.070 0.046 0.000 2.616 90 H HA 0.532 5.195 4.556 0.177 0.000 0.353 90 H C -0.350 175.026 175.328 0.079 0.000 1.170 90 H CA -1.735 54.349 56.048 0.058 0.000 1.212 90 H CB 1.009 30.808 29.762 0.063 0.000 1.653 90 H HN 0.372 nan 8.280 nan 0.000 0.537 91 I N 2.254 122.943 120.570 0.198 0.000 2.322 91 I HA 0.300 4.572 4.170 0.169 0.000 0.292 91 I C 0.952 177.079 176.117 0.017 0.000 1.060 91 I CA 0.381 61.743 61.300 0.104 0.000 1.309 91 I CB 0.106 38.147 38.000 0.068 0.000 1.415 91 I HN 0.870 nan 8.210 nan 0.000 0.492 92 G N 6.117 114.926 108.800 0.015 0.000 2.410 92 G HA2 0.445 4.506 3.960 0.169 0.000 0.330 92 G HA3 0.445 4.506 3.960 0.169 0.000 0.330 92 G C -0.469 174.415 174.900 -0.026 0.000 1.142 92 G CA -0.497 44.570 45.100 -0.055 0.000 0.902 92 G HN 0.567 nan 8.290 nan 0.000 0.491 93 E N 0.710 120.882 120.200 -0.046 0.000 2.200 93 E HA 0.335 4.786 4.350 0.169 0.000 0.283 93 E C -0.543 176.011 176.600 -0.076 0.000 1.015 93 E CA -0.031 56.345 56.400 -0.040 0.000 0.819 93 E CB 1.747 31.427 29.700 -0.034 0.000 1.081 93 E HN 0.276 nan 8.360 nan 0.000 0.397 94 M N 1.624 121.161 119.600 -0.104 0.000 2.528 94 M HA 0.224 4.805 4.480 0.169 0.000 0.321 94 M C -0.340 175.768 176.300 -0.320 0.000 1.153 94 M CA -0.380 54.752 55.300 -0.279 0.000 0.951 94 M CB 2.296 34.596 32.600 -0.500 0.000 1.705 94 M HN 0.271 nan 8.290 nan 0.000 0.451 95 S N 1.862 117.328 115.700 -0.390 0.000 2.475 95 S HA 0.811 5.382 4.470 0.169 0.000 0.298 95 S C -1.475 172.830 174.600 -0.491 0.000 1.119 95 S CA -0.461 57.582 58.200 -0.262 0.000 1.085 95 S CB 0.488 63.616 63.200 -0.120 0.000 1.028 95 S HN 0.445 nan 8.310 nan 0.000 0.489 96 F N 2.407 122.363 119.950 0.011 0.000 2.588 96 F HA 0.550 5.177 4.527 0.166 0.000 0.314 96 F C -0.363 175.438 175.800 0.002 0.000 1.069 96 F CA -0.991 57.014 58.000 0.008 0.000 0.931 96 F CB 1.462 40.423 39.000 -0.064 0.000 1.260 96 F HN 0.405 nan 8.300 nan 0.000 0.465 97 L N 2.556 123.903 121.223 0.205 0.000 2.305 97 L HA 0.397 4.838 4.340 0.169 0.000 0.281 97 L C -0.639 176.268 176.870 0.061 0.000 1.085 97 L CA 0.280 55.190 54.840 0.118 0.000 0.813 97 L CB 0.621 42.749 42.059 0.115 0.000 1.157 97 L HN 0.564 nan 8.230 nan 0.000 0.436 98 Q N 3.428 123.271 119.800 0.072 0.000 2.365 98 Q HA 0.373 4.815 4.340 0.169 0.000 0.269 98 Q C -1.365 174.730 176.000 0.158 0.000 1.061 98 Q CA -0.702 55.118 55.803 0.029 0.000 0.816 98 Q CB 1.937 30.694 28.738 0.032 0.000 1.325 98 Q HN 0.667 nan 8.270 nan 0.000 0.446 99 H N 1.777 120.848 119.070 0.002 0.000 2.597 99 H HA 0.183 4.841 4.556 0.169 0.000 0.303 99 H C -0.088 175.242 175.328 0.003 0.000 1.057 99 H CA -0.630 55.417 56.048 -0.001 0.000 1.261 99 H CB 0.997 30.751 29.762 -0.013 0.000 1.397 99 H HN 0.565 nan 8.280 nan 0.000 0.461 100 N N 2.006 120.777 118.700 0.119 0.000 2.409 100 N HA 0.005 4.846 4.740 0.169 0.000 0.174 100 N C -0.183 175.364 175.510 0.063 0.000 1.037 100 N CA 0.635 53.729 53.050 0.073 0.000 0.898 100 N CB 0.633 39.151 38.487 0.051 0.000 1.010 100 N HN 0.417 nan 8.380 nan 0.000 0.445 101 K N -0.288 120.143 120.400 0.050 0.000 2.482 101 K HA 0.518 4.939 4.320 0.169 0.000 0.251 101 K C -1.506 175.105 176.600 0.019 0.000 0.936 101 K CA -0.510 55.801 56.287 0.039 0.000 0.791 101 K CB 1.971 34.487 32.500 0.026 0.000 1.213 101 K HN -0.055 nan 8.250 nan 0.000 0.428 102 c N 1.447 120.068 118.600 0.035 0.000 2.595 102 c HA 0.644 5.315 4.570 0.169 0.000 0.338 102 c C -0.733 173.368 174.090 0.019 0.000 1.219 102 c CA -0.604 55.730 56.329 0.007 0.000 1.811 102 c CB 1.500 44.018 42.510 0.013 0.000 2.313 102 c HN 0.870 nan 8.230 nan 0.000 0.499 103 E N -0.390 119.806 120.200 -0.008 0.000 2.378 103 E HA 0.323 4.774 4.350 0.169 0.000 0.283 103 E C -1.695 174.898 176.600 -0.012 0.000 0.979 103 E CA -0.434 55.976 56.400 0.017 0.000 0.795 103 E CB 1.528 31.240 29.700 0.021 0.000 1.221 103 E HN 0.749 nan 8.360 nan 0.000 0.428 104 c N 3.498 122.105 118.600 0.011 0.000 2.499 104 c HA 0.501 5.172 4.570 0.169 0.000 0.386 104 c C 0.083 174.183 174.090 0.017 0.000 1.293 104 c CA -0.270 56.054 56.329 -0.008 0.000 1.884 104 c CB -0.847 41.675 42.510 0.020 0.000 2.509 104 c HN 0.439 nan 8.230 nan 0.000 0.566 105 R N 3.137 123.636 120.500 -0.001 0.000 2.836 105 R HA 0.463 4.904 4.340 0.169 0.000 0.269 105 R C -3.056 173.245 176.300 0.003 0.000 1.010 105 R CA -1.819 54.284 56.100 0.005 0.000 0.930 105 R CB 1.294 31.592 30.300 -0.005 0.000 1.218 105 R HN 0.284 nan 8.270 nan 0.000 0.473 106 P HA 0.117 nan 4.420 nan 0.000 0.271 106 P C -0.456 176.844 177.300 0.000 0.000 1.226 106 P CA -0.098 63.006 63.100 0.006 0.000 0.765 106 P CB 0.470 32.175 31.700 0.009 0.000 0.835 107 K N 0.000 120.400 120.400 -0.000 0.000 2.780 107 K HA 0.000 4.421 4.320 0.169 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543