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 3d25_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.110 176.000 0.184 0.000 1.003 2 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 2 Q CB 0.000 28.833 28.738 0.158 0.000 1.108 3 R N 0.896 121.554 120.500 0.263 0.000 2.409 3 R HA 0.458 4.798 4.340 0.000 0.000 0.313 3 R C -0.453 175.970 176.300 0.206 0.000 0.953 3 R CA -0.525 55.699 56.100 0.208 0.000 0.849 3 R CB 2.161 32.572 30.300 0.184 0.000 1.171 3 R HN 0.430 nan 8.270 nan 0.000 0.458 4 T N 4.059 118.695 114.554 0.137 0.000 2.913 4 T HA 0.249 4.599 4.350 0.000 0.000 0.297 4 T C -2.107 172.599 174.700 0.011 0.000 1.029 4 T CA -1.585 60.548 62.100 0.055 0.000 1.104 4 T CB 0.637 69.551 68.868 0.076 0.000 0.964 4 T HN 0.304 nan 8.240 nan 0.000 0.532 5 P HA 0.257 nan 4.420 nan 0.000 0.275 5 P C -0.778 176.529 177.300 0.012 0.000 1.227 5 P CA -0.342 62.746 63.100 -0.021 0.000 0.781 5 P CB 0.524 32.064 31.700 -0.266 0.000 0.906 6 K N 2.387 122.823 120.400 0.060 0.000 2.154 6 K HA 0.563 4.883 4.320 0.000 0.000 0.264 6 K C 0.028 176.650 176.600 0.036 0.000 1.008 6 K CA -0.474 55.842 56.287 0.047 0.000 0.937 6 K CB 0.576 33.113 32.500 0.062 0.000 1.002 6 K HN 0.412 nan 8.250 nan 0.000 0.469 7 I N 1.699 122.303 120.570 0.057 0.000 2.534 7 I HA 0.177 4.347 4.170 0.000 0.000 0.288 7 I C -0.811 175.397 176.117 0.151 0.000 1.077 7 I CA -0.667 60.682 61.300 0.081 0.000 1.051 7 I CB 2.052 40.080 38.000 0.047 0.000 1.234 7 I HN 0.410 nan 8.210 nan 0.000 0.425 8 Q N 5.140 125.091 119.800 0.252 0.000 2.340 8 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 8 Q C -1.375 174.893 176.000 0.447 0.000 1.031 8 Q CA -0.890 55.119 55.803 0.343 0.000 0.804 8 Q CB 3.565 32.514 28.738 0.353 0.000 1.286 8 Q HN 0.399 nan 8.270 nan 0.000 0.448 9 V N 3.697 123.857 119.914 0.410 0.000 2.444 9 V HA 0.581 4.702 4.120 0.000 0.000 0.294 9 V C -1.138 175.246 176.094 0.484 0.000 1.022 9 V CA -0.756 61.731 62.300 0.311 0.000 0.850 9 V CB 0.328 32.281 31.823 0.216 0.000 0.992 9 V HN 0.735 nan 8.190 nan 0.000 0.426 10 Y N 1.675 122.037 120.300 0.104 0.000 2.656 10 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 10 Y C -0.201 175.655 175.900 -0.073 0.000 1.179 10 Y CA -1.338 56.871 58.100 0.181 0.000 1.050 10 Y CB 0.985 39.555 38.460 0.184 0.000 1.308 10 Y HN 0.549 nan 8.280 nan 0.000 0.456 11 S N 1.352 117.156 115.700 0.173 0.000 2.610 11 S HA 0.386 4.856 4.470 0.000 0.000 0.273 11 S C 0.890 175.574 174.600 0.140 0.000 1.274 11 S CA -0.467 57.764 58.200 0.051 0.000 1.023 11 S CB 1.985 65.357 63.200 0.287 0.000 0.962 11 S HN 1.020 nan 8.310 nan 0.000 0.523 12 R N 0.911 121.425 120.500 0.023 0.000 2.073 12 R HA -0.053 4.287 4.340 0.000 0.000 0.234 12 R C 0.202 176.346 176.300 -0.260 0.000 1.134 12 R CA 1.180 57.179 56.100 -0.168 0.000 0.952 12 R CB -0.170 29.904 30.300 -0.375 0.000 0.850 12 R HN 0.806 nan 8.270 nan 0.000 0.433 13 H N -0.529 118.664 119.070 0.204 0.000 2.651 13 H HA 0.332 4.888 4.556 0.000 0.000 0.353 13 H C -2.326 173.111 175.328 0.183 0.000 1.178 13 H CA -2.793 53.354 56.048 0.166 0.000 1.224 13 H CB 0.896 30.748 29.762 0.151 0.000 1.702 13 H HN 0.010 nan 8.280 nan 0.000 0.550 14 P HA -0.005 nan 4.420 nan 0.000 0.260 14 P C -0.629 176.802 177.300 0.218 0.000 1.172 14 P CA 0.247 63.474 63.100 0.213 0.000 0.760 14 P CB 0.127 31.916 31.700 0.149 0.000 0.773 15 A N 3.429 126.403 122.820 0.257 0.000 2.366 15 A HA 0.324 4.644 4.320 0.000 0.000 0.272 15 A C 0.153 177.831 177.584 0.157 0.000 1.135 15 A CA -0.117 52.084 52.037 0.273 0.000 0.804 15 A CB 0.034 19.349 19.000 0.524 0.000 1.064 15 A HN 0.565 nan 8.150 nan 0.000 0.499 16 E N 2.808 123.064 120.200 0.093 0.000 2.265 16 E HA 0.162 4.512 4.350 0.000 0.000 0.262 16 E C -0.977 175.635 176.600 0.020 0.000 0.889 16 E CA -0.873 55.558 56.400 0.052 0.000 0.789 16 E CB 0.668 30.386 29.700 0.030 0.000 1.221 16 E HN 0.728 nan 8.360 nan 0.000 0.414 17 N N 2.561 121.283 118.700 0.037 0.000 2.047 17 N HA -0.104 4.636 4.740 0.000 0.000 0.292 17 N C 0.809 176.314 175.510 -0.009 0.000 1.356 17 N CA 1.911 54.974 53.050 0.022 0.000 0.836 17 N CB 0.449 38.957 38.487 0.034 0.000 1.113 17 N HN 0.915 nan 8.380 nan 0.000 0.495 18 G N 0.762 109.540 108.800 -0.038 0.000 2.176 18 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 18 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 18 G C -0.170 174.690 174.900 -0.067 0.000 0.986 18 G CA -0.114 44.960 45.100 -0.044 0.000 0.643 18 G HN 0.478 nan 8.290 nan 0.000 0.522 19 K N 1.024 121.370 120.400 -0.090 0.000 2.270 19 K HA 0.659 4.979 4.320 0.000 0.000 0.255 19 K C 0.122 176.627 176.600 -0.157 0.000 0.936 19 K CA -0.527 55.704 56.287 -0.093 0.000 0.809 19 K CB 1.753 34.221 32.500 -0.054 0.000 1.131 19 K HN 0.137 nan 8.250 nan 0.000 0.427 20 S N 2.077 117.689 115.700 -0.147 0.000 2.572 20 S HA 0.253 4.723 4.470 0.000 0.000 0.279 20 S C 0.251 174.730 174.600 -0.200 0.000 1.341 20 S CA -0.300 57.776 58.200 -0.206 0.000 1.043 20 S CB 0.357 63.456 63.200 -0.169 0.000 0.887 20 S HN 0.572 nan 8.310 nan 0.000 0.516 21 N N -0.217 118.297 118.700 -0.310 0.000 3.308 21 N HA 0.501 5.241 4.740 0.000 0.000 0.276 21 N C -2.137 173.217 175.510 -0.261 0.000 1.533 21 N CA -0.576 52.410 53.050 -0.106 0.000 0.878 21 N CB 0.929 39.389 38.487 -0.045 0.000 1.566 21 N HN 0.403 nan 8.380 nan 0.000 0.546 22 F N 0.805 120.923 119.950 0.280 0.000 2.556 22 F HA 0.527 5.055 4.527 0.000 0.000 0.314 22 F C -0.133 175.575 175.800 -0.153 0.000 1.106 22 F CA -0.762 57.319 58.000 0.134 0.000 0.911 22 F CB 1.542 40.556 39.000 0.023 0.000 1.190 22 F HN 0.189 nan 8.300 nan 0.000 0.448 23 L N 4.217 125.200 121.223 -0.400 0.000 2.272 23 L HA 0.560 4.901 4.340 0.000 0.000 0.289 23 L C -0.931 175.650 176.870 -0.481 0.000 1.032 23 L CA -0.238 54.045 54.840 -0.929 0.000 0.810 23 L CB 0.469 41.571 42.059 -1.595 0.000 1.205 23 L HN 0.467 nan 8.230 nan 0.000 0.422 24 N N 3.587 121.944 118.700 -0.572 0.000 2.405 24 N HA 0.415 5.155 4.740 0.000 0.000 0.299 24 N C -1.382 173.893 175.510 -0.393 0.000 1.075 24 N CA -0.321 52.427 53.050 -0.504 0.000 0.884 24 N CB 1.882 39.790 38.487 -0.965 0.000 1.194 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 3.565 122.110 118.600 -0.091 0.000 2.344 25 c HA 0.421 4.991 4.570 0.000 0.000 0.326 25 c C -1.005 173.246 174.090 0.269 0.000 1.201 25 c CA -0.763 55.602 56.329 0.061 0.000 1.410 25 c CB -1.264 41.262 42.510 0.027 0.000 2.070 25 c HN 0.666 nan 8.230 nan 0.000 0.445 26 Y N 5.824 126.259 120.300 0.225 0.000 2.353 26 Y HA 0.655 5.205 4.550 0.000 0.000 0.340 26 Y C -0.510 175.550 175.900 0.265 0.000 0.972 26 Y CA -0.423 57.858 58.100 0.302 0.000 1.157 26 Y CB 1.095 39.792 38.460 0.394 0.000 1.157 26 Y HN 0.520 nan 8.280 nan 0.000 0.495 27 V N 6.499 126.379 119.914 -0.056 0.000 2.459 27 V HA 0.688 4.808 4.120 0.000 0.000 0.295 27 V C -0.553 175.533 176.094 -0.014 0.000 1.029 27 V CA -0.315 61.958 62.300 -0.046 0.000 0.874 27 V CB 1.383 33.174 31.823 -0.053 0.000 0.985 27 V HN 0.879 nan 8.190 nan 0.000 0.438 28 S N 2.001 117.736 115.700 0.059 0.000 2.638 28 S HA 0.817 5.287 4.470 0.000 0.000 0.274 28 S C 0.483 175.215 174.600 0.220 0.000 1.157 28 S CA 0.001 58.261 58.200 0.100 0.000 0.826 28 S CB 1.760 64.858 63.200 -0.170 0.000 1.139 28 S HN 2.188 nan 8.310 nan 0.000 0.474 29 G N 0.111 108.975 108.800 0.106 0.000 2.159 29 G HA2 -0.173 3.787 3.960 0.000 0.000 0.256 29 G HA3 -0.173 3.787 3.960 0.000 0.000 0.256 29 G C -0.226 174.758 174.900 0.139 0.000 0.977 29 G CA 0.526 45.684 45.100 0.098 0.000 0.652 29 G HN 1.621 nan 8.290 nan 0.000 0.531 30 F N -0.721 119.278 119.950 0.081 0.000 2.497 30 F HA 0.924 5.451 4.527 0.000 0.000 0.331 30 F C 0.046 176.014 175.800 0.281 0.000 1.060 30 F CA -2.032 55.993 58.000 0.041 0.000 0.989 30 F CB 1.420 40.270 39.000 -0.250 0.000 1.245 30 F HN 0.177 nan 8.300 nan 0.000 0.486 31 H N 1.099 120.409 119.070 0.400 0.000 3.129 31 H HA 0.322 4.878 4.556 0.000 0.000 0.342 31 H C -3.087 172.531 175.328 0.483 0.000 1.092 31 H CA -1.459 54.850 56.048 0.436 0.000 1.310 31 H CB 3.078 32.965 29.762 0.208 0.000 1.932 31 H HN 0.511 nan 8.280 nan 0.000 0.507 32 P HA 0.074 nan 4.420 nan 0.000 0.289 32 P C 0.584 178.024 177.300 0.235 0.000 1.299 32 P CA -0.153 63.069 63.100 0.202 0.000 0.766 32 P CB 0.994 32.781 31.700 0.144 0.000 1.226 33 S N -2.507 113.084 115.700 -0.181 0.000 2.446 33 S HA -0.000 4.470 4.470 0.000 0.000 0.225 33 S C 0.513 175.099 174.600 -0.024 0.000 1.016 33 S CA 0.191 58.094 58.200 -0.495 0.000 0.943 33 S CB -0.894 61.484 63.200 -1.369 0.000 0.786 33 S HN 0.300 nan 8.310 nan 0.000 0.508 34 D N 1.762 122.145 120.400 -0.028 0.000 2.434 34 D HA 0.446 5.086 4.640 0.000 0.000 0.252 34 D C -0.482 175.840 176.300 0.038 0.000 1.185 34 D CA 0.611 54.597 54.000 -0.023 0.000 0.886 34 D CB 0.541 41.304 40.800 -0.061 0.000 1.148 34 D HN 0.433 nan 8.370 nan 0.000 0.483 35 I N 0.977 121.535 120.570 -0.021 0.000 2.918 35 I HA 0.216 4.386 4.170 0.000 0.000 0.301 35 I C -1.438 174.603 176.117 -0.127 0.000 1.312 35 I CA -0.681 60.567 61.300 -0.087 0.000 1.007 35 I CB 2.259 40.061 38.000 -0.331 0.000 1.281 35 I HN 0.111 nan 8.210 nan 0.000 0.440 36 E N 5.580 125.681 120.200 -0.165 0.000 2.220 36 E HA 0.549 4.899 4.350 0.000 0.000 0.256 36 E C -2.009 174.429 176.600 -0.270 0.000 0.881 36 E CA -0.537 55.759 56.400 -0.173 0.000 0.766 36 E CB 1.869 31.502 29.700 -0.112 0.000 1.187 36 E HN 0.388 nan 8.360 nan 0.000 0.419 37 V N 4.458 124.113 119.914 -0.431 0.000 2.487 37 V HA 0.420 4.540 4.120 0.000 0.000 0.298 37 V C -0.481 175.345 176.094 -0.447 0.000 1.028 37 V CA -0.854 61.081 62.300 -0.608 0.000 0.860 37 V CB 1.856 32.914 31.823 -1.275 0.000 0.991 37 V HN 0.665 nan 8.190 nan 0.000 0.427 38 D N 3.665 123.907 120.400 -0.263 0.000 2.457 38 D HA 0.596 5.236 4.640 0.000 0.000 0.240 38 D C -0.749 175.490 176.300 -0.101 0.000 1.041 38 D CA -0.345 53.571 54.000 -0.141 0.000 0.861 38 D CB 2.939 43.688 40.800 -0.086 0.000 1.394 38 D HN 0.305 nan 8.370 nan 0.000 0.473 39 L N 1.665 122.857 121.223 -0.051 0.000 2.295 39 L HA 0.463 4.803 4.340 0.000 0.000 0.285 39 L C -0.283 176.596 176.870 0.014 0.000 1.035 39 L CA -0.676 54.151 54.840 -0.021 0.000 0.806 39 L CB 1.115 43.158 42.059 -0.028 0.000 1.214 39 L HN 0.116 nan 8.230 nan 0.000 0.426 40 L N 3.924 125.170 121.223 0.039 0.000 2.322 40 L HA 0.517 4.857 4.340 0.000 0.000 0.281 40 L C -0.245 176.643 176.870 0.029 0.000 1.014 40 L CA -0.616 54.241 54.840 0.027 0.000 0.815 40 L CB 1.900 43.964 42.059 0.009 0.000 1.247 40 L HN 0.535 nan 8.230 nan 0.000 0.421 41 K N 3.889 124.260 120.400 -0.049 0.000 2.339 41 K HA 0.246 4.566 4.320 0.000 0.000 0.264 41 K C -0.240 176.238 176.600 -0.203 0.000 0.986 41 K CA -0.510 55.616 56.287 -0.269 0.000 0.866 41 K CB 0.669 33.059 32.500 -0.183 0.000 1.103 41 K HN 0.616 nan 8.250 nan 0.000 0.441 42 N N 3.393 121.952 118.700 -0.234 0.000 2.708 42 N HA -0.240 4.500 4.740 0.000 0.000 0.251 42 N C 0.538 176.008 175.510 -0.067 0.000 1.017 42 N CA 1.556 54.534 53.050 -0.120 0.000 0.742 42 N CB -1.157 37.268 38.487 -0.103 0.000 0.943 42 N HN 1.109 nan 8.380 nan 0.000 0.539 43 G N -1.173 107.595 108.800 -0.053 0.000 2.175 43 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 43 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 43 G C -0.269 174.617 174.900 -0.024 0.000 0.982 43 G CA 0.426 45.509 45.100 -0.028 0.000 0.641 43 G HN 0.546 nan 8.290 nan 0.000 0.527 44 E N 0.158 120.340 120.200 -0.030 0.000 2.171 44 E HA 0.449 4.800 4.350 0.000 0.000 0.271 44 E C 0.372 176.965 176.600 -0.011 0.000 0.916 44 E CA -1.004 55.384 56.400 -0.019 0.000 0.774 44 E CB 1.449 31.137 29.700 -0.019 0.000 1.128 44 E HN 0.312 nan 8.360 nan 0.000 0.403 45 R N 3.644 124.140 120.500 -0.007 0.000 2.513 45 R HA -0.023 4.317 4.340 0.000 0.000 0.333 45 R C -0.274 176.031 176.300 0.009 0.000 0.925 45 R CA 0.117 56.215 56.100 -0.003 0.000 1.072 45 R CB -0.148 30.148 30.300 -0.007 0.000 0.914 45 R HN 0.483 nan 8.270 nan 0.000 0.408 46 I N 4.356 124.939 120.570 0.021 0.000 2.634 46 I HA -0.064 4.106 4.170 0.000 0.000 0.284 46 I C 1.343 177.473 176.117 0.022 0.000 1.124 46 I CA 0.431 61.752 61.300 0.035 0.000 1.417 46 I CB 1.133 39.169 38.000 0.061 0.000 1.396 46 I HN 0.761 nan 8.210 nan 0.000 0.571 47 E N 3.809 124.022 120.200 0.022 0.000 2.330 47 E HA 0.079 4.429 4.350 0.000 0.000 0.200 47 E C 0.391 176.997 176.600 0.011 0.000 0.922 47 E CA 0.297 56.706 56.400 0.015 0.000 0.935 47 E CB 0.460 30.168 29.700 0.013 0.000 0.917 47 E HN 0.445 nan 8.360 nan 0.000 0.491 48 K N 1.898 122.304 120.400 0.009 0.000 3.000 48 K HA 0.233 4.553 4.320 0.000 0.000 0.239 48 K C -0.807 175.777 176.600 -0.027 0.000 1.269 48 K CA -0.115 56.169 56.287 -0.004 0.000 1.220 48 K CB 0.985 33.487 32.500 0.004 0.000 1.645 48 K HN -0.105 nan 8.250 nan 0.000 0.423 49 V N 1.523 121.420 119.914 -0.029 0.000 2.439 49 V HA 0.184 4.304 4.120 0.000 0.000 0.282 49 V C 0.377 176.382 176.094 -0.150 0.000 1.039 49 V CA -0.608 61.651 62.300 -0.069 0.000 0.913 49 V CB 1.529 33.365 31.823 0.023 0.000 0.983 49 V HN 0.404 nan 8.190 nan 0.000 0.460 50 E N 2.848 122.792 120.200 -0.426 0.000 2.254 50 E HA 0.720 5.070 4.350 0.000 0.000 0.258 50 E C -1.171 174.997 176.600 -0.720 0.000 1.033 50 E CA -0.750 55.285 56.400 -0.609 0.000 0.893 50 E CB 1.851 31.104 29.700 -0.745 0.000 1.204 50 E HN 0.977 nan 8.360 nan 0.000 0.425 51 H N -2.630 116.096 119.070 -0.573 0.000 3.016 51 H HA 0.414 4.970 4.556 0.000 0.000 0.362 51 H C -0.902 174.337 175.328 -0.149 0.000 1.233 51 H CA -1.044 54.678 56.048 -0.543 0.000 1.124 51 H CB 0.719 29.740 29.762 -1.236 0.000 1.850 51 H HN 0.437 nan 8.280 nan 0.000 0.549 52 S N 0.401 116.185 115.700 0.140 0.000 2.634 52 S HA 0.182 4.652 4.470 0.000 0.000 0.261 52 S C -0.347 174.343 174.600 0.150 0.000 1.271 52 S CA -0.775 57.515 58.200 0.150 0.000 0.985 52 S CB 0.450 63.767 63.200 0.195 0.000 0.968 52 S HN 0.668 nan 8.310 nan 0.000 0.568 53 D N 0.755 121.207 120.400 0.088 0.000 2.350 53 D HA 0.223 4.863 4.640 0.000 0.000 0.249 53 D C -0.027 176.301 176.300 0.046 0.000 1.119 53 D CA -0.389 53.653 54.000 0.071 0.000 0.886 53 D CB 0.575 41.396 40.800 0.036 0.000 1.195 53 D HN 0.451 nan 8.370 nan 0.000 0.437 54 L N 2.027 123.274 121.223 0.039 0.000 2.584 54 L HA 0.065 4.405 4.340 0.000 0.000 0.272 54 L C 0.243 177.093 176.870 -0.033 0.000 1.195 54 L CA 1.013 55.853 54.840 0.001 0.000 0.920 54 L CB 0.148 42.205 42.059 -0.003 0.000 1.173 54 L HN 0.249 nan 8.230 nan 0.000 0.489 55 S N 3.650 119.209 115.700 -0.234 0.000 2.811 55 S HA 0.891 5.361 4.470 0.000 0.000 0.311 55 S C -1.115 173.261 174.600 -0.374 0.000 1.152 55 S CA -0.455 57.533 58.200 -0.354 0.000 0.864 55 S CB 0.944 63.870 63.200 -0.456 0.000 1.226 55 S HN 0.501 nan 8.310 nan 0.000 0.541 56 F N -0.732 119.084 119.950 -0.223 0.000 2.662 56 F HA 0.824 5.351 4.527 0.000 0.000 0.312 56 F C -0.188 175.670 175.800 0.098 0.000 1.113 56 F CA -0.926 56.992 58.000 -0.137 0.000 0.951 56 F CB 0.780 39.589 39.000 -0.319 0.000 1.344 56 F HN 0.398 nan 8.300 nan 0.000 0.462 57 S N 0.422 116.301 115.700 0.299 0.000 2.647 57 S HA 0.303 4.773 4.470 0.000 0.000 0.284 57 S C 0.978 175.562 174.600 -0.026 0.000 1.134 57 S CA -0.664 57.612 58.200 0.127 0.000 1.027 57 S CB 0.896 64.148 63.200 0.087 0.000 1.180 57 S HN 0.766 nan 8.310 nan 0.000 0.521 58 K N 0.998 121.315 120.400 -0.138 0.000 2.288 58 K HA -0.098 4.222 4.320 0.000 0.000 0.201 58 K C 0.294 176.608 176.600 -0.477 0.000 1.048 58 K CA 1.485 57.590 56.287 -0.305 0.000 0.956 58 K CB -0.511 31.868 32.500 -0.201 0.000 0.746 58 K HN 0.640 nan 8.250 nan 0.000 0.461 59 D N -1.017 119.222 120.400 -0.269 0.000 2.328 59 D HA -0.086 4.554 4.640 0.000 0.000 0.221 59 D C -0.028 176.249 176.300 -0.038 0.000 1.072 59 D CA -0.313 53.578 54.000 -0.182 0.000 0.850 59 D CB -0.393 40.383 40.800 -0.040 0.000 0.922 59 D HN 0.492 nan 8.370 nan 0.000 0.516 60 W N 0.017 121.289 121.300 -0.047 0.000 1.432 60 W HA -0.268 4.392 4.660 0.000 0.000 0.247 60 W C 0.253 176.567 176.519 -0.342 0.000 1.009 60 W CA 0.387 57.595 57.345 -0.228 0.000 0.410 60 W CB -2.161 27.130 29.460 -0.282 0.000 2.021 60 W HN 0.178 nan 8.180 nan 0.000 1.167 61 S N 0.824 116.515 115.700 -0.014 0.000 2.584 61 S HA 0.634 5.105 4.470 0.000 0.000 0.273 61 S C -0.194 174.254 174.600 -0.253 0.000 1.311 61 S CA -0.616 57.516 58.200 -0.115 0.000 1.034 61 S CB 0.872 64.072 63.200 -0.000 0.000 0.939 61 S HN 0.062 nan 8.310 nan 0.000 0.513 62 F N 1.536 121.278 119.950 -0.347 0.000 2.370 62 F HA 0.566 5.094 4.527 0.000 0.000 0.319 62 F C 0.214 175.682 175.800 -0.553 0.000 1.129 62 F CA -0.604 57.063 58.000 -0.554 0.000 1.109 62 F CB 0.732 39.188 39.000 -0.906 0.000 1.262 62 F HN 0.759 nan 8.300 nan 0.000 0.534 63 Y N -0.606 119.674 120.300 -0.033 0.000 2.513 63 Y HA 0.814 5.364 4.550 0.000 0.000 0.340 63 Y C -2.024 174.023 175.900 0.246 0.000 1.055 63 Y CA -1.783 56.358 58.100 0.069 0.000 1.020 63 Y CB 0.939 39.415 38.460 0.026 0.000 1.301 63 Y HN 0.457 nan 8.280 nan 0.000 0.453 64 L N 3.496 124.993 121.223 0.458 0.000 2.393 64 L HA 0.607 4.947 4.340 0.000 0.000 0.260 64 L C -1.558 175.624 176.870 0.519 0.000 1.002 64 L CA -1.204 53.891 54.840 0.425 0.000 0.818 64 L CB 2.540 44.833 42.059 0.390 0.000 1.369 64 L HN 0.730 nan 8.230 nan 0.000 0.412 65 L N 1.681 123.184 121.223 0.468 0.000 2.305 65 L HA 0.531 4.871 4.340 0.000 0.000 0.284 65 L C -1.346 175.739 176.870 0.359 0.000 1.013 65 L CA 0.012 55.146 54.840 0.490 0.000 0.819 65 L CB 0.866 43.169 42.059 0.407 0.000 1.227 65 L HN 0.241 nan 8.230 nan 0.000 0.417 66 Y N 5.384 125.839 120.300 0.259 0.000 2.342 66 Y HA 0.618 5.169 4.550 0.000 0.000 0.334 66 Y C -0.604 175.382 175.900 0.143 0.000 1.067 66 Y CA -0.329 57.857 58.100 0.144 0.000 1.128 66 Y CB 1.334 39.819 38.460 0.041 0.000 1.200 66 Y HN 0.568 nan 8.280 nan 0.000 0.464 67 Y N -0.850 119.507 120.300 0.094 0.000 2.552 67 Y HA 0.744 5.294 4.550 0.000 0.000 0.337 67 Y C -0.857 175.059 175.900 0.027 0.000 1.094 67 Y CA -1.216 56.885 58.100 0.002 0.000 1.028 67 Y CB 1.694 40.141 38.460 -0.022 0.000 1.321 67 Y HN 0.567 nan 8.280 nan 0.000 0.456 68 T N 0.689 115.301 114.554 0.097 0.000 2.864 68 T HA 0.358 4.708 4.350 0.000 0.000 0.299 68 T C -1.350 173.442 174.700 0.153 0.000 1.166 68 T CA -0.767 61.401 62.100 0.113 0.000 1.007 68 T CB 1.550 70.424 68.868 0.009 0.000 1.219 68 T HN 0.805 nan 8.240 nan 0.000 0.506 69 E N 1.411 121.683 120.200 0.121 0.000 2.414 69 E HA 0.441 4.791 4.350 0.000 0.000 0.263 69 E C -0.751 175.867 176.600 0.030 0.000 1.000 69 E CA 0.085 56.419 56.400 -0.110 0.000 0.914 69 E CB 0.377 29.949 29.700 -0.213 0.000 0.948 69 E HN 0.424 nan 8.360 nan 0.000 0.444 70 F N -1.057 118.696 119.950 -0.328 0.000 2.668 70 F HA 0.445 4.972 4.527 0.000 0.000 0.309 70 F C -1.227 174.418 175.800 -0.260 0.000 1.117 70 F CA -1.361 56.474 58.000 -0.275 0.000 0.951 70 F CB 1.228 39.979 39.000 -0.414 0.000 1.323 70 F HN 0.059 nan 8.300 nan 0.000 0.451 71 T N 4.560 118.794 114.554 -0.534 0.000 2.977 71 T HA 0.442 4.792 4.350 0.000 0.000 0.346 71 T C -2.752 171.650 174.700 -0.496 0.000 1.140 71 T CA -1.063 60.689 62.100 -0.580 0.000 1.040 71 T CB 1.054 69.768 68.868 -0.257 0.000 1.046 71 T HN 0.465 nan 8.240 nan 0.000 0.494 72 P HA 0.335 nan 4.420 nan 0.000 0.270 72 P C -0.340 176.978 177.300 0.029 0.000 1.223 72 P CA -0.089 62.903 63.100 -0.181 0.000 0.785 72 P CB 0.735 32.425 31.700 -0.015 0.000 0.923 73 T N -0.257 114.403 114.554 0.178 0.000 2.778 73 T HA 0.146 4.496 4.350 0.000 0.000 0.293 73 T C 1.007 175.787 174.700 0.133 0.000 1.144 73 T CA -0.198 61.972 62.100 0.117 0.000 1.010 73 T CB 1.548 70.474 68.868 0.096 0.000 1.325 73 T HN 0.362 nan 8.240 nan 0.000 0.515 74 E N 1.119 121.368 120.200 0.083 0.000 2.077 74 E HA -0.136 4.214 4.350 0.000 0.000 0.193 74 E C 1.670 178.314 176.600 0.073 0.000 0.989 74 E CA 1.709 58.149 56.400 0.067 0.000 0.800 74 E CB 0.065 29.789 29.700 0.040 0.000 0.746 74 E HN 0.502 nan 8.360 nan 0.000 0.452 75 K N -0.077 120.366 120.400 0.070 0.000 2.308 75 K HA 0.107 4.427 4.320 0.000 0.000 0.197 75 K C -0.131 176.498 176.600 0.049 0.000 1.049 75 K CA 0.080 56.396 56.287 0.049 0.000 0.991 75 K CB -0.030 32.489 32.500 0.031 0.000 0.836 75 K HN 0.045 nan 8.250 nan 0.000 0.500 76 D N 3.013 123.459 120.400 0.077 0.000 2.390 76 D HA 0.113 4.753 4.640 0.000 0.000 0.249 76 D C -0.540 175.791 176.300 0.051 0.000 1.144 76 D CA 0.418 54.426 54.000 0.014 0.000 0.880 76 D CB 1.024 41.848 40.800 0.040 0.000 1.182 76 D HN 0.119 nan 8.370 nan 0.000 0.451 77 E N 1.193 121.348 120.200 -0.076 0.000 2.191 77 E HA 0.412 4.762 4.350 0.000 0.000 0.274 77 E C -0.913 175.613 176.600 -0.124 0.000 0.948 77 E CA -0.601 55.817 56.400 0.031 0.000 0.802 77 E CB 1.388 31.110 29.700 0.036 0.000 1.137 77 E HN 0.325 nan 8.360 nan 0.000 0.397 78 Y N 0.580 121.040 120.300 0.267 0.000 2.524 78 Y HA 0.764 5.314 4.550 0.000 0.000 0.344 78 Y C -0.142 175.863 175.900 0.174 0.000 1.012 78 Y CA -0.886 57.330 58.100 0.194 0.000 1.068 78 Y CB 2.318 40.875 38.460 0.162 0.000 1.249 78 Y HN 0.600 nan 8.280 nan 0.000 0.468 79 A N 0.660 123.620 122.820 0.233 0.000 2.604 79 A HA 0.613 4.933 4.320 0.000 0.000 0.295 79 A C -1.876 175.752 177.584 0.073 0.000 1.067 79 A CA -0.719 51.404 52.037 0.145 0.000 0.683 79 A CB 1.012 20.067 19.000 0.092 0.000 1.281 79 A HN 0.829 nan 8.150 nan 0.000 0.407 80 c N 1.320 119.951 118.600 0.050 0.000 2.329 80 c HA 0.820 5.390 4.570 0.000 0.000 0.329 80 c C 0.215 174.290 174.090 -0.024 0.000 1.275 80 c CA -0.416 55.909 56.329 -0.006 0.000 1.726 80 c CB 0.209 42.714 42.510 -0.008 0.000 2.291 80 c HN 0.871 nan 8.230 nan 0.000 0.514 81 R N 4.631 125.094 120.500 -0.062 0.000 2.343 81 R HA 0.751 5.091 4.340 0.000 0.000 0.320 81 R C -1.665 174.564 176.300 -0.117 0.000 0.956 81 R CA -0.325 55.734 56.100 -0.068 0.000 0.836 81 R CB 1.270 31.538 30.300 -0.054 0.000 1.151 81 R HN 0.654 nan 8.270 nan 0.000 0.450 82 V N 4.274 124.124 119.914 -0.107 0.000 2.540 82 V HA 0.409 4.529 4.120 0.000 0.000 0.302 82 V C -0.642 175.394 176.094 -0.098 0.000 1.035 82 V CA -0.969 61.244 62.300 -0.145 0.000 0.873 82 V CB 1.881 33.605 31.823 -0.165 0.000 0.992 82 V HN 0.732 nan 8.190 nan 0.000 0.428 83 N N 2.327 120.967 118.700 -0.100 0.000 2.269 83 N HA 0.547 5.287 4.740 0.000 0.000 0.304 83 N C -1.303 174.202 175.510 -0.008 0.000 1.072 83 N CA -0.414 52.606 53.050 -0.049 0.000 0.802 83 N CB 1.816 40.272 38.487 -0.052 0.000 1.348 83 N HN 0.929 nan 8.380 nan 0.000 0.484 84 H N 1.446 120.456 119.070 -0.101 0.000 3.014 84 H HA 0.235 4.791 4.556 0.000 0.000 0.337 84 H C 0.093 175.398 175.328 -0.038 0.000 1.320 84 H CA -0.501 55.493 56.048 -0.090 0.000 1.128 84 H CB 1.394 31.090 29.762 -0.110 0.000 1.862 84 H HN 0.199 nan 8.280 nan 0.000 0.536 85 V N 1.469 121.027 119.914 -0.594 0.000 2.594 85 V HA -0.213 3.907 4.120 0.000 0.000 0.253 85 V C 2.414 178.456 176.094 -0.088 0.000 1.069 85 V CA 2.434 64.562 62.300 -0.286 0.000 1.082 85 V CB -0.988 30.655 31.823 -0.300 0.000 0.680 85 V HN 0.876 nan 8.190 nan 0.000 0.469 86 T N -2.101 112.489 114.554 0.060 0.000 3.113 86 T HA 0.126 4.477 4.350 0.000 0.000 0.263 86 T C 0.435 175.200 174.700 0.108 0.000 1.143 86 T CA 0.426 62.622 62.100 0.161 0.000 1.090 86 T CB -0.431 68.620 68.868 0.306 0.000 0.922 86 T HN 0.329 nan 8.240 nan 0.000 0.521 87 L N 1.444 122.717 121.223 0.084 0.000 2.313 87 L HA 0.435 4.775 4.340 0.000 0.000 0.283 87 L C 0.913 177.795 176.870 0.020 0.000 1.013 87 L CA -0.756 54.114 54.840 0.050 0.000 0.816 87 L CB 1.996 44.083 42.059 0.046 0.000 1.236 87 L HN -0.010 nan 8.230 nan 0.000 0.419 88 S N 1.390 117.100 115.700 0.016 0.000 2.489 88 S HA -0.012 4.458 4.470 0.000 0.000 0.228 88 S C 0.232 174.832 174.600 0.001 0.000 0.995 88 S CA 0.222 58.426 58.200 0.006 0.000 0.934 88 S CB -0.173 63.031 63.200 0.008 0.000 0.771 88 S HN 0.752 nan 8.310 nan 0.000 0.522 89 Q N -0.239 119.563 119.800 0.003 0.000 2.418 89 Q HA 0.531 4.871 4.340 0.000 0.000 0.282 89 Q C -3.517 172.480 176.000 -0.004 0.000 1.044 89 Q CA -2.526 53.275 55.803 -0.002 0.000 0.813 89 Q CB 0.584 29.321 28.738 -0.001 0.000 1.428 89 Q HN -0.175 nan 8.270 nan 0.000 0.402 90 P HA -0.067 nan 4.420 nan 0.000 0.261 90 P C -1.133 176.159 177.300 -0.014 0.000 1.173 90 P CA 0.169 63.258 63.100 -0.019 0.000 0.760 90 P CB 0.421 32.106 31.700 -0.024 0.000 0.783 91 K N 4.254 124.644 120.400 -0.017 0.000 2.276 91 K HA 0.274 4.594 4.320 0.000 0.000 0.285 91 K C -0.349 176.244 176.600 -0.012 0.000 1.062 91 K CA -0.443 55.838 56.287 -0.010 0.000 0.918 91 K CB 0.302 32.797 32.500 -0.009 0.000 1.055 91 K HN 0.362 nan 8.250 nan 0.000 0.477 92 I N 5.237 125.807 120.570 0.001 0.000 2.336 92 I HA 0.208 4.378 4.170 0.000 0.000 0.292 92 I C -0.287 175.847 176.117 0.028 0.000 0.991 92 I CA -0.858 60.448 61.300 0.010 0.000 1.227 92 I CB 1.373 39.380 38.000 0.012 0.000 1.366 92 I HN 0.271 nan 8.210 nan 0.000 0.466 93 V N 6.596 126.535 119.914 0.042 0.000 2.378 93 V HA 0.276 4.396 4.120 0.000 0.000 0.288 93 V C 0.347 176.505 176.094 0.107 0.000 1.016 93 V CA -0.988 61.355 62.300 0.070 0.000 0.840 93 V CB 1.718 33.588 31.823 0.079 0.000 0.994 93 V HN 0.711 nan 8.190 nan 0.000 0.431 94 K N 3.792 124.259 120.400 0.113 0.000 2.326 94 K HA 0.096 4.416 4.320 0.000 0.000 0.275 94 K C -0.413 176.330 176.600 0.239 0.000 1.018 94 K CA -0.500 55.882 56.287 0.159 0.000 0.962 94 K CB 0.688 33.256 32.500 0.112 0.000 0.953 94 K HN 0.664 nan 8.250 nan 0.000 0.475 95 W N 5.357 126.718 121.300 0.101 0.000 2.469 95 W HA 0.070 4.730 4.660 0.000 0.000 0.321 95 W C -0.678 175.911 176.519 0.118 0.000 1.415 95 W CA -0.221 57.192 57.345 0.114 0.000 1.308 95 W CB 0.115 29.655 29.460 0.133 0.000 1.368 95 W HN 0.547 nan 8.180 nan 0.000 0.546 96 D N 5.669 125.967 120.400 -0.170 0.000 2.280 96 D HA 0.156 4.796 4.640 0.000 0.000 0.236 96 D C 1.363 177.291 176.300 -0.619 0.000 1.082 96 D CA -0.554 53.235 54.000 -0.353 0.000 0.834 96 D CB 1.041 41.773 40.800 -0.115 0.000 1.100 96 D HN 0.622 nan 8.370 nan 0.000 0.486 97 R N 2.045 122.032 120.500 -0.854 0.000 2.357 97 R HA -0.000 4.340 4.340 0.000 0.000 0.202 97 R C -0.429 175.773 176.300 -0.162 0.000 1.047 97 R CA 0.651 56.365 56.100 -0.642 0.000 1.034 97 R CB 0.046 29.990 30.300 -0.594 0.000 0.875 97 R HN 0.212 nan 8.270 nan 0.000 0.473 98 D N 0.120 120.441 120.400 -0.132 0.000 2.402 98 D HA 0.182 4.823 4.640 0.000 0.000 0.216 98 D C 0.346 176.648 176.300 0.002 0.000 1.128 98 D CA 0.247 54.226 54.000 -0.035 0.000 0.833 98 D CB 0.389 41.163 40.800 -0.043 0.000 0.971 98 D HN 0.160 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.056 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411