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 2ph4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLIELTKMVF QETXGKNPVT YYTLYGcNcG VGRRGKPKDA TDRccFVHRc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWENK AIVcGEKNXP cLKELcEcDK DATA SEQUENCE AVAIcLRKNL GTYDKNYRFT MKFXLcDXKP EKc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 2 L N 0.466 121.734 121.223 0.076 0.000 2.127 2 L HA -0.080 4.253 4.340 -0.011 0.000 0.211 2 L C 1.995 178.894 176.870 0.050 0.000 1.089 2 L CA 1.557 56.453 54.840 0.093 0.000 0.757 2 L CB -0.744 41.366 42.059 0.085 0.000 0.899 2 L HN 0.779 nan 8.230 nan 0.000 0.434 3 I N 0.324 120.899 120.570 0.008 0.000 2.127 3 I HA -0.318 3.845 4.170 -0.011 0.000 0.241 3 I C 2.377 178.495 176.117 0.003 0.000 1.075 3 I CA 1.574 62.868 61.300 -0.010 0.000 1.334 3 I CB -0.285 37.692 38.000 -0.039 0.000 1.040 3 I HN 0.187 nan 8.210 nan 0.000 0.405 4 E N -0.379 119.795 120.200 -0.044 0.000 2.072 4 E HA -0.162 4.181 4.350 -0.011 0.000 0.190 4 E C 2.008 178.642 176.600 0.058 0.000 0.982 4 E CA 0.685 57.090 56.400 0.010 0.000 0.803 4 E CB -0.441 29.042 29.700 -0.361 0.000 0.755 4 E HN 0.269 nan 8.360 nan 0.000 0.453 5 L N 0.787 122.062 121.223 0.088 0.000 2.013 5 L HA -0.225 4.108 4.340 -0.011 0.000 0.212 5 L C 1.953 178.843 176.870 0.034 0.000 1.073 5 L CA 2.116 57.011 54.840 0.092 0.000 0.753 5 L CB -0.985 41.169 42.059 0.157 0.000 0.890 5 L HN 0.141 nan 8.230 nan 0.000 0.432 6 T N -0.850 113.736 114.554 0.052 0.000 2.777 6 T HA -0.177 4.166 4.350 -0.011 0.000 0.266 6 T C 1.928 176.676 174.700 0.080 0.000 1.040 6 T CA 1.480 63.615 62.100 0.059 0.000 1.141 6 T CB -0.163 68.737 68.868 0.054 0.000 0.868 6 T HN 0.297 nan 8.240 nan 0.000 0.444 7 K N 0.696 121.142 120.400 0.077 0.000 2.009 7 K HA -0.032 4.282 4.320 -0.011 0.000 0.210 7 K C 2.410 179.059 176.600 0.082 0.000 1.049 7 K CA 1.403 57.756 56.287 0.111 0.000 0.929 7 K CB -0.216 32.373 32.500 0.149 0.000 0.714 7 K HN 0.309 nan 8.250 nan 0.000 0.440 8 M N 0.105 119.713 119.600 0.015 0.000 2.117 8 M HA -0.179 4.294 4.480 -0.011 0.000 0.262 8 M C 2.145 178.389 176.300 -0.093 0.000 1.065 8 M CA 1.293 56.536 55.300 -0.095 0.000 1.114 8 M CB -0.151 32.343 32.600 -0.177 0.000 1.361 8 M HN -0.009 nan 8.290 nan 0.000 0.408 9 V N -0.092 119.786 119.914 -0.061 0.000 2.358 9 V HA -0.251 3.862 4.120 -0.011 0.000 0.246 9 V C 2.126 178.197 176.094 -0.037 0.000 1.047 9 V CA 1.742 63.991 62.300 -0.085 0.000 1.035 9 V CB -0.791 30.973 31.823 -0.097 0.000 0.658 9 V HN 0.397 nan 8.190 nan 0.000 0.452 10 F N 1.085 120.980 119.950 -0.092 0.000 2.134 10 F HA -0.208 4.314 4.527 -0.008 0.000 0.299 10 F C 2.436 178.136 175.800 -0.166 0.000 1.097 10 F CA 1.893 59.828 58.000 -0.108 0.000 1.264 10 F CB -0.315 38.623 39.000 -0.103 0.000 1.001 10 F HN 0.157 nan 8.300 nan 0.000 0.479 11 Q N -0.065 119.468 119.800 -0.445 0.000 2.050 11 Q HA -0.187 4.146 4.340 -0.011 0.000 0.202 11 Q C 2.191 177.934 176.000 -0.429 0.000 0.980 11 Q CA 1.693 57.059 55.803 -0.728 0.000 0.840 11 Q CB -0.259 27.820 28.738 -1.099 0.000 0.898 11 Q HN 0.437 nan 8.270 nan 0.000 0.424 12 E N 0.379 120.464 120.200 -0.192 0.000 2.028 12 E HA -0.080 4.263 4.350 -0.011 0.000 0.191 12 E C 1.335 177.864 176.600 -0.120 0.000 0.988 12 E CA 1.368 57.752 56.400 -0.026 0.000 0.799 12 E CB -0.258 29.436 29.700 -0.010 0.000 0.755 12 E HN 0.432 nan 8.360 nan 0.000 0.447 16 K N 0.744 120.972 120.400 -0.286 0.000 2.156 16 K HA 0.312 4.625 4.320 -0.011 0.000 0.250 16 K C -0.304 176.303 176.600 0.010 0.000 0.955 16 K CA -1.043 55.017 56.287 -0.379 0.000 0.855 16 K CB 1.671 33.485 32.500 -1.143 0.000 1.101 16 K HN 0.217 nan 8.250 nan 0.000 0.434 17 N N 2.514 121.217 118.700 0.005 0.000 2.434 17 N HA -0.016 4.717 4.740 -0.011 0.000 0.268 17 N C -1.742 173.838 175.510 0.117 0.000 1.256 17 N CA -1.021 52.081 53.050 0.087 0.000 0.914 17 N CB 0.689 39.216 38.487 0.066 0.000 1.088 17 N HN 0.125 nan 8.380 nan 0.000 0.478 18 P HA -0.047 nan 4.420 nan 0.000 0.231 18 P C 0.982 178.419 177.300 0.228 0.000 1.168 18 P CA 0.247 63.525 63.100 0.297 0.000 0.779 18 P CB 0.386 32.243 31.700 0.262 0.000 0.844 19 V N 0.300 120.297 119.914 0.138 0.000 2.307 19 V HA -0.212 3.901 4.120 -0.011 0.000 0.245 19 V C 2.635 178.786 176.094 0.096 0.000 1.045 19 V CA 2.726 65.088 62.300 0.103 0.000 1.024 19 V CB -2.002 29.858 31.823 0.060 0.000 0.651 19 V HN 0.280 nan 8.190 nan 0.000 0.449 20 T N -2.694 111.919 114.554 0.099 0.000 2.896 20 T HA -0.147 4.196 4.350 -0.011 0.000 0.263 20 T C 1.869 176.577 174.700 0.014 0.000 1.050 20 T CA 1.226 63.366 62.100 0.066 0.000 1.140 20 T CB -0.542 68.378 68.868 0.086 0.000 0.877 20 T HN 0.439 nan 8.240 nan 0.000 0.457 21 Y N 0.074 120.256 120.300 -0.197 0.000 2.337 21 Y HA 0.115 4.659 4.550 -0.010 0.000 0.293 21 Y C 1.355 177.014 175.900 -0.401 0.000 1.123 21 Y CA 0.832 58.649 58.100 -0.471 0.000 1.201 21 Y CB 0.258 38.076 38.460 -1.071 0.000 1.011 21 Y HN 0.262 nan 8.280 nan 0.000 0.545 22 Y N -3.881 116.566 120.300 0.245 0.000 2.666 22 Y HA 0.126 4.670 4.550 -0.011 0.000 0.260 22 Y C 1.863 177.849 175.900 0.142 0.000 1.089 22 Y CA -0.403 57.808 58.100 0.185 0.000 1.246 22 Y CB -0.351 38.180 38.460 0.118 0.000 1.353 22 Y HN -0.185 nan 8.280 nan 0.000 0.558 23 T N 0.807 115.498 114.554 0.228 0.000 2.759 23 T HA -0.094 4.250 4.350 -0.011 0.000 0.269 23 T C 0.066 174.859 174.700 0.155 0.000 1.042 23 T CA 1.471 63.667 62.100 0.161 0.000 1.140 23 T CB -0.254 68.679 68.868 0.107 0.000 0.864 23 T HN -0.067 nan 8.240 nan 0.000 0.455 24 L N 0.716 122.033 121.223 0.156 0.000 2.555 24 L HA 0.493 4.827 4.340 -0.011 0.000 0.264 24 L C -1.811 175.177 176.870 0.197 0.000 0.972 24 L CA -0.886 54.038 54.840 0.140 0.000 0.876 24 L CB 1.650 43.744 42.059 0.059 0.000 1.216 24 L HN 0.160 nan 8.230 nan 0.000 0.415 25 Y N 4.302 124.662 120.300 0.101 0.000 2.401 25 Y HA 0.594 5.138 4.550 -0.010 0.000 0.330 25 Y C 0.748 176.693 175.900 0.075 0.000 1.071 25 Y CA 0.286 58.429 58.100 0.072 0.000 1.049 25 Y CB 1.827 40.347 38.460 0.101 0.000 1.239 25 Y HN 0.855 nan 8.280 nan 0.000 0.437 26 G N 2.567 111.143 108.800 -0.374 0.000 2.594 26 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.297 26 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.297 26 G C 0.691 175.688 174.900 0.161 0.000 1.273 26 G CA 0.439 45.347 45.100 -0.320 0.000 0.974 26 G HN 0.975 nan 8.290 nan 0.000 0.552 27 c N 0.540 119.178 118.600 0.064 0.000 2.926 27 c HA 0.349 4.913 4.570 -0.011 0.000 0.272 27 c C 2.035 176.171 174.090 0.078 0.000 1.249 27 c CA 0.565 56.950 56.329 0.093 0.000 1.691 27 c CB -0.874 41.655 42.510 0.032 0.000 1.983 27 c HN 0.616 nan 8.230 nan 0.000 0.615 28 N N -0.520 118.240 118.700 0.099 0.000 2.297 28 N HA 0.081 4.815 4.740 -0.011 0.000 0.208 28 N C -0.201 175.399 175.510 0.149 0.000 1.176 28 N CA 0.252 53.382 53.050 0.132 0.000 0.882 28 N CB 0.420 39.009 38.487 0.170 0.000 1.134 28 N HN 0.353 nan 8.380 nan 0.000 0.489 29 c N 2.245 120.955 118.600 0.182 0.000 2.394 29 c HA 0.719 5.282 4.570 -0.011 0.000 0.362 29 c C 1.167 175.368 174.090 0.184 0.000 1.268 29 c CA -0.441 56.004 56.329 0.194 0.000 1.828 29 c CB -0.341 42.346 42.510 0.295 0.000 2.442 29 c HN 0.576 nan 8.230 nan 0.000 0.549 30 G N 2.410 111.300 108.800 0.149 0.000 2.629 30 G HA2 0.183 4.136 3.960 -0.011 0.000 0.686 30 G HA3 0.183 4.136 3.960 -0.011 0.000 0.686 30 G C -0.630 174.337 174.900 0.111 0.000 1.232 30 G CA -0.476 44.705 45.100 0.133 0.000 0.803 30 G HN 1.829 nan 8.290 nan 0.000 0.638 31 V N 0.068 120.041 119.914 0.098 0.000 2.763 31 V HA 0.560 4.674 4.120 -0.011 0.000 0.306 31 V C 1.832 177.969 176.094 0.072 0.000 1.059 31 V CA 1.198 63.549 62.300 0.085 0.000 1.138 31 V CB 0.876 32.745 31.823 0.077 0.000 0.940 31 V HN 3.025 nan 8.190 nan 0.000 0.489 32 G N 3.279 112.119 108.800 0.067 0.000 2.166 32 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.260 32 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.260 32 G C 0.335 175.266 174.900 0.052 0.000 0.986 32 G CA 0.551 45.684 45.100 0.054 0.000 0.683 32 G HN 0.973 nan 8.290 nan 0.000 0.527 33 R N 0.166 120.706 120.500 0.067 0.000 2.312 33 R HA 0.632 4.965 4.340 -0.011 0.000 0.311 33 R C 0.082 176.425 176.300 0.073 0.000 1.004 33 R CA -0.436 55.704 56.100 0.067 0.000 0.902 33 R CB 1.036 31.390 30.300 0.090 0.000 1.073 33 R HN 0.181 nan 8.270 nan 0.000 0.457 34 R N 0.640 121.173 120.500 0.054 0.000 2.698 34 R HA 0.706 5.039 4.340 -0.011 0.000 0.275 34 R C -0.238 176.071 176.300 0.015 0.000 1.001 34 R CA -0.950 55.180 56.100 0.051 0.000 0.896 34 R CB 2.462 32.792 30.300 0.050 0.000 1.218 34 R HN 0.925 nan 8.270 nan 0.000 0.462 35 G N 0.830 109.615 108.800 -0.024 0.000 2.336 35 G HA2 0.006 3.960 3.960 -0.011 0.000 0.300 35 G HA3 0.006 3.960 3.960 -0.011 0.000 0.300 35 G C -1.557 173.245 174.900 -0.163 0.000 1.375 35 G CA -1.056 44.005 45.100 -0.065 0.000 0.885 35 G HN 0.405 nan 8.290 nan 0.000 0.599 36 K N 0.971 121.273 120.400 -0.162 0.000 2.447 36 K HA 0.289 4.603 4.320 -0.011 0.000 0.281 36 K C -2.088 174.377 176.600 -0.224 0.000 1.031 36 K CA -0.881 55.265 56.287 -0.234 0.000 1.019 36 K CB 0.343 32.750 32.500 -0.156 0.000 0.918 36 K HN 0.110 nan 8.250 nan 0.000 0.476 37 P HA -0.026 nan 4.420 nan 0.000 0.265 37 P C -0.089 177.081 177.300 -0.217 0.000 1.193 37 P CA -0.059 62.914 63.100 -0.211 0.000 0.765 37 P CB 0.633 32.237 31.700 -0.159 0.000 0.823 38 K N 1.827 122.025 120.400 -0.337 0.000 2.305 38 K HA 0.024 4.338 4.320 -0.011 0.000 0.199 38 K C 0.546 176.929 176.600 -0.362 0.000 1.047 38 K CA 1.187 57.179 56.287 -0.492 0.000 0.976 38 K CB -0.039 31.747 32.500 -1.189 0.000 0.765 38 K HN 0.688 nan 8.250 nan 0.000 0.474 39 D N -3.255 116.998 120.400 -0.245 0.000 2.865 39 D HA 0.123 4.756 4.640 -0.011 0.000 0.343 39 D C 0.436 176.733 176.300 -0.005 0.000 1.372 39 D CA -0.064 53.893 54.000 -0.070 0.000 0.862 39 D CB 0.048 40.855 40.800 0.011 0.000 1.425 39 D HN -0.193 nan 8.370 nan 0.000 0.501 40 A N -0.227 122.618 122.820 0.042 0.000 1.898 40 A HA -0.013 4.300 4.320 -0.011 0.000 0.216 40 A C 1.964 179.580 177.584 0.054 0.000 1.181 40 A CA 2.531 54.596 52.037 0.047 0.000 0.620 40 A CB -1.245 17.785 19.000 0.050 0.000 0.819 40 A HN 0.600 nan 8.150 nan 0.000 0.442 41 T N 0.030 114.628 114.554 0.075 0.000 2.652 41 T HA -0.179 4.164 4.350 -0.011 0.000 0.267 41 T C 1.770 176.507 174.700 0.061 0.000 1.039 41 T CA 1.716 63.838 62.100 0.036 0.000 1.153 41 T CB -0.461 68.354 68.868 -0.087 0.000 0.863 41 T HN 0.554 nan 8.240 nan 0.000 0.428 42 D N 0.699 121.204 120.400 0.176 0.000 2.116 42 D HA -0.133 4.501 4.640 -0.011 0.000 0.193 42 D C 2.309 178.668 176.300 0.098 0.000 0.998 42 D CA 1.269 55.357 54.000 0.147 0.000 0.836 42 D CB -0.250 40.536 40.800 -0.022 0.000 0.951 42 D HN 0.262 nan 8.370 nan 0.000 0.449 43 R N -0.516 120.028 120.500 0.074 0.000 2.096 43 R HA -0.108 4.226 4.340 -0.011 0.000 0.235 43 R C 2.531 178.918 176.300 0.144 0.000 1.127 43 R CA 1.483 57.664 56.100 0.136 0.000 0.968 43 R CB -0.489 29.872 30.300 0.101 0.000 0.861 43 R HN 0.265 nan 8.270 nan 0.000 0.440 44 c N -0.420 118.217 118.600 0.062 0.000 2.391 44 c HA -0.215 4.348 4.570 -0.011 0.000 0.276 44 c C 2.875 176.971 174.090 0.011 0.000 1.217 44 c CA 0.708 57.040 56.329 0.005 0.000 1.766 44 c CB -1.100 41.369 42.510 -0.069 0.000 2.046 44 c HN 0.683 nan 8.230 nan 0.000 0.475 45 c N -0.413 118.209 118.600 0.038 0.000 2.457 45 c HA -0.060 4.503 4.570 -0.011 0.000 0.278 45 c C 2.428 176.596 174.090 0.131 0.000 1.309 45 c CA 0.751 57.113 56.329 0.055 0.000 1.735 45 c CB -1.573 40.987 42.510 0.082 0.000 1.992 45 c HN 0.675 nan 8.230 nan 0.000 0.493 46 F N 1.876 121.827 119.950 0.003 0.000 2.075 46 F HA -0.132 4.388 4.527 -0.012 0.000 0.297 46 F C 2.213 178.005 175.800 -0.014 0.000 1.113 46 F CA 1.728 59.726 58.000 -0.004 0.000 1.218 46 F CB -0.824 38.173 39.000 -0.005 0.000 0.984 46 F HN 0.033 nan 8.300 nan 0.000 0.472 47 V N 0.785 120.625 119.914 -0.122 0.000 2.392 47 V HA -0.353 3.760 4.120 -0.011 0.000 0.249 47 V C 2.635 178.606 176.094 -0.205 0.000 1.059 47 V CA 2.352 64.498 62.300 -0.258 0.000 1.051 47 V CB -1.132 30.642 31.823 -0.083 0.000 0.658 47 V HN 0.566 nan 8.190 nan 0.000 0.455 48 H N 0.420 119.347 119.070 -0.237 0.000 2.321 48 H HA -0.128 4.421 4.556 -0.012 0.000 0.300 48 H C 2.629 177.697 175.328 -0.433 0.000 1.087 48 H CA 1.805 57.662 56.048 -0.318 0.000 1.319 48 H CB 0.124 29.692 29.762 -0.324 0.000 1.379 48 H HN 0.285 nan 8.280 nan 0.000 0.501 49 R N -0.087 120.189 120.500 -0.373 0.000 2.091 49 R HA -0.132 4.201 4.340 -0.011 0.000 0.238 49 R C 2.740 178.886 176.300 -0.257 0.000 1.136 49 R CA 1.289 57.191 56.100 -0.329 0.000 0.959 49 R CB -0.612 29.627 30.300 -0.102 0.000 0.856 49 R HN 0.388 nan 8.270 nan 0.000 0.437 50 c N -0.245 118.145 118.600 -0.350 0.000 2.413 50 c HA -0.179 4.385 4.570 -0.011 0.000 0.277 50 c C 3.043 177.018 174.090 -0.193 0.000 1.265 50 c CA 0.315 56.453 56.329 -0.318 0.000 1.752 50 c CB -1.124 41.090 42.510 -0.493 0.000 1.998 50 c HN 0.658 nan 8.230 nan 0.000 0.489 51 c N -0.198 118.282 118.600 -0.200 0.000 2.436 51 c HA -0.140 4.423 4.570 -0.011 0.000 0.277 51 c C 2.629 176.728 174.090 0.015 0.000 1.241 51 c CA 1.076 57.343 56.329 -0.103 0.000 1.721 51 c CB -1.516 40.931 42.510 -0.105 0.000 2.043 51 c HN 0.647 nan 8.230 nan 0.000 0.472 52 Y N 1.240 121.391 120.300 -0.250 0.000 2.193 52 Y HA -0.017 4.526 4.550 -0.012 0.000 0.285 52 Y C 1.867 177.691 175.900 -0.127 0.000 1.166 52 Y CA 1.096 59.078 58.100 -0.198 0.000 1.181 52 Y CB -0.998 37.322 38.460 -0.233 0.000 0.976 52 Y HN 0.299 nan 8.280 nan 0.000 0.520 58 L N 3.030 124.234 121.223 -0.030 0.000 2.380 58 L HA 0.196 4.530 4.340 -0.011 0.000 0.273 58 L C 0.333 177.177 176.870 -0.043 0.000 1.138 58 L CA 0.350 55.161 54.840 -0.047 0.000 0.832 58 L CB 0.831 42.840 42.059 -0.083 0.000 1.124 58 L HN 0.121 nan 8.230 nan 0.000 0.454 59 T N -1.099 113.431 114.554 -0.039 0.000 2.840 59 T HA 0.649 4.993 4.350 -0.011 0.000 0.287 59 T C 0.453 175.133 174.700 -0.033 0.000 0.991 59 T CA -0.022 62.059 62.100 -0.032 0.000 0.964 59 T CB 1.818 70.672 68.868 -0.023 0.000 0.954 59 T HN 0.894 nan 8.240 nan 0.000 0.438 60 G N 1.215 109.996 108.800 -0.033 0.000 2.227 60 G HA2 0.006 3.959 3.960 -0.011 0.000 0.168 60 G HA3 0.006 3.959 3.960 -0.011 0.000 0.168 60 G C 0.245 175.128 174.900 -0.029 0.000 1.006 60 G CA 0.196 45.280 45.100 -0.027 0.000 0.684 60 G HN 1.889 nan 8.290 nan 0.000 0.489 68 P HA -0.060 nan 4.420 nan 0.000 0.220 68 P C 1.025 178.216 177.300 -0.182 0.000 1.148 68 P CA 1.025 63.818 63.100 -0.511 0.000 0.803 68 P CB 0.445 31.299 31.700 -1.410 0.000 0.782 69 K N 0.085 120.443 120.400 -0.070 0.000 2.031 69 K HA -0.031 4.282 4.320 -0.011 0.000 0.205 69 K C 1.870 178.481 176.600 0.019 0.000 1.049 69 K CA 1.150 57.454 56.287 0.029 0.000 0.939 69 K CB -0.203 32.323 32.500 0.042 0.000 0.717 69 K HN 0.187 nan 8.250 nan 0.000 0.438 70 K N 0.667 121.067 120.400 -0.000 0.000 2.202 70 K HA 0.042 4.356 4.320 -0.011 0.000 0.201 70 K C -0.005 176.595 176.600 0.001 0.000 1.051 70 K CA 0.447 56.735 56.287 0.002 0.000 0.977 70 K CB 0.131 32.631 32.500 -0.001 0.000 0.792 70 K HN 0.088 nan 8.250 nan 0.000 0.469 71 D N 2.663 123.070 120.400 0.012 0.000 2.325 71 D HA 0.040 4.673 4.640 -0.011 0.000 0.251 71 D C 0.166 176.493 176.300 0.045 0.000 1.196 71 D CA 0.012 54.032 54.000 0.034 0.000 0.866 71 D CB 0.910 41.736 40.800 0.044 0.000 1.101 71 D HN -0.001 nan 8.370 nan 0.000 0.476 72 R N 2.247 122.746 120.500 -0.001 0.000 2.694 72 R HA 0.267 4.600 4.340 -0.011 0.000 0.268 72 R C -0.977 175.338 176.300 0.025 0.000 1.061 72 R CA 0.074 56.126 56.100 -0.079 0.000 1.133 72 R CB 0.233 30.496 30.300 -0.062 0.000 1.020 72 R HN 0.461 nan 8.270 nan 0.000 0.475 73 Y N -1.982 118.363 120.300 0.076 0.000 2.670 73 Y HA 0.547 5.090 4.550 -0.011 0.000 0.334 73 Y C -1.448 174.528 175.900 0.126 0.000 1.185 73 Y CA -1.407 56.745 58.100 0.086 0.000 1.053 73 Y CB 0.805 39.316 38.460 0.085 0.000 1.298 73 Y HN 0.504 nan 8.280 nan 0.000 0.459 74 S N 1.852 117.817 115.700 0.443 0.000 2.429 74 S HA 0.609 5.072 4.470 -0.011 0.000 0.302 74 S C -1.455 173.398 174.600 0.422 0.000 1.115 74 S CA -0.637 57.729 58.200 0.276 0.000 1.095 74 S CB -0.204 63.084 63.200 0.147 0.000 0.987 74 S HN 0.694 nan 8.310 nan 0.000 0.474 75 Y N 0.360 120.803 120.300 0.237 0.000 2.615 75 Y HA 0.837 5.380 4.550 -0.012 0.000 0.341 75 Y C -0.452 175.548 175.900 0.168 0.000 1.089 75 Y CA -1.287 56.940 58.100 0.211 0.000 1.049 75 Y CB 0.716 39.345 38.460 0.283 0.000 1.296 75 Y HN 0.509 nan 8.280 nan 0.000 0.470 76 S N 1.098 116.922 115.700 0.207 0.000 2.638 76 S HA 0.490 4.953 4.470 -0.011 0.000 0.302 76 S C -1.743 173.101 174.600 0.406 0.000 1.096 76 S CA -0.705 57.570 58.200 0.127 0.000 0.953 76 S CB 1.984 65.248 63.200 0.107 0.000 1.107 76 S HN 1.053 nan 8.310 nan 0.000 0.503 77 W N 1.575 122.927 121.300 0.088 0.000 2.338 77 W HA 0.493 5.152 4.660 -0.002 0.000 0.315 77 W C -1.392 175.165 176.519 0.062 0.000 1.005 77 W CA -0.312 57.108 57.345 0.126 0.000 1.380 77 W CB 0.806 30.340 29.460 0.123 0.000 1.235 77 W HN 0.847 nan 8.180 nan 0.000 0.409 78 E N 3.871 123.988 120.200 -0.138 0.000 2.191 78 E HA 0.149 4.492 4.350 -0.011 0.000 0.263 78 E C -0.073 176.346 176.600 -0.301 0.000 0.881 78 E CA -0.457 55.851 56.400 -0.153 0.000 0.757 78 E CB 1.032 30.695 29.700 -0.061 0.000 1.147 78 E HN 0.568 nan 8.360 nan 0.000 0.414 79 N N 3.727 122.261 118.700 -0.277 0.000 2.727 79 N HA -0.267 4.466 4.740 -0.011 0.000 0.249 79 N C -0.974 174.254 175.510 -0.469 0.000 1.048 79 N CA 0.632 53.515 53.050 -0.278 0.000 0.714 79 N CB -0.840 37.542 38.487 -0.175 0.000 0.959 79 N HN 0.641 nan 8.380 nan 0.000 0.544 80 K N -3.124 116.759 120.400 -0.862 0.000 3.077 80 K HA -0.197 4.116 4.320 -0.011 0.000 0.264 80 K C -0.471 175.293 176.600 -1.392 0.000 1.008 80 K CA 0.844 56.259 56.287 -1.454 0.000 0.740 80 K CB -1.419 30.788 32.500 -0.489 0.000 1.273 80 K HN 0.580 nan 8.250 nan 0.000 0.477 81 A N 0.452 122.560 122.820 -1.185 0.000 2.515 81 A HA 0.716 5.029 4.320 -0.011 0.000 0.298 81 A C -0.271 177.156 177.584 -0.261 0.000 1.059 81 A CA -0.854 50.853 52.037 -0.550 0.000 0.698 81 A CB 1.057 19.891 19.000 -0.276 0.000 1.289 81 A HN 0.230 nan 8.150 nan 0.000 0.404 82 I N 1.077 121.709 120.570 0.103 0.000 2.519 82 I HA 0.382 4.545 4.170 -0.011 0.000 0.287 82 I C -0.521 175.697 176.117 0.170 0.000 1.047 82 I CA -0.184 61.302 61.300 0.310 0.000 1.381 82 I CB 1.494 39.623 38.000 0.216 0.000 1.417 82 I HN 0.284 nan 8.210 nan 0.000 0.540 83 V N 5.558 125.621 119.914 0.249 0.000 2.443 83 V HA 0.150 4.264 4.120 -0.011 0.000 0.293 83 V C -0.383 175.838 176.094 0.212 0.000 1.021 83 V CA -0.689 61.705 62.300 0.157 0.000 0.848 83 V CB 1.528 33.416 31.823 0.110 0.000 0.998 83 V HN 0.834 nan 8.190 nan 0.000 0.424 84 c N 4.737 123.413 118.600 0.127 0.000 2.756 84 c HA 0.226 4.789 4.570 -0.011 0.000 0.504 84 c C 1.979 176.126 174.090 0.094 0.000 1.028 84 c CA 0.119 56.516 56.329 0.113 0.000 1.167 84 c CB -1.337 41.169 42.510 -0.006 0.000 1.444 84 c HN 1.117 nan 8.230 nan 0.000 0.577 85 G N 0.932 109.812 108.800 0.133 0.000 2.498 85 G HA2 -0.135 3.819 3.960 -0.011 0.000 0.219 85 G HA3 -0.135 3.819 3.960 -0.011 0.000 0.219 85 G C 0.722 175.669 174.900 0.078 0.000 1.119 85 G CA 0.251 45.405 45.100 0.090 0.000 0.766 85 G HN 0.698 nan 8.290 nan 0.000 0.552 86 E N 0.720 120.980 120.200 0.101 0.000 2.966 86 E HA -0.084 4.259 4.350 -0.011 0.000 0.254 86 E C 1.606 178.229 176.600 0.039 0.000 0.923 86 E CA 0.193 56.643 56.400 0.082 0.000 0.960 86 E CB 0.481 30.220 29.700 0.066 0.000 0.901 86 E HN 0.376 nan 8.360 nan 0.000 0.525 87 K N 4.051 124.474 120.400 0.037 0.000 2.076 87 K HA -0.113 4.201 4.320 -0.011 0.000 0.204 87 K C 0.704 177.312 176.600 0.012 0.000 1.051 87 K CA 0.750 57.050 56.287 0.021 0.000 0.949 87 K CB -0.028 32.485 32.500 0.021 0.000 0.726 87 K HN 0.620 nan 8.250 nan 0.000 0.443 91 c N 0.643 119.223 118.600 -0.034 0.000 2.466 91 c HA 0.033 4.596 4.570 -0.011 0.000 0.278 91 c C 2.387 176.435 174.090 -0.069 0.000 1.288 91 c CA 0.747 57.047 56.329 -0.048 0.000 1.722 91 c CB -1.359 41.128 42.510 -0.040 0.000 2.017 91 c HN 0.228 nan 8.230 nan 0.000 0.488 92 L N 1.556 122.751 121.223 -0.047 0.000 2.201 92 L HA -0.037 4.296 4.340 -0.011 0.000 0.212 92 L C 2.460 179.217 176.870 -0.190 0.000 1.105 92 L CA 1.958 56.766 54.840 -0.053 0.000 0.775 92 L CB -1.067 41.024 42.059 0.054 0.000 0.913 92 L HN 0.498 nan 8.230 nan 0.000 0.440 93 K N -0.512 119.809 120.400 -0.131 0.000 2.116 93 K HA -0.129 4.185 4.320 -0.011 0.000 0.203 93 K C 1.928 178.424 176.600 -0.173 0.000 1.052 93 K CA 0.998 57.190 56.287 -0.158 0.000 0.952 93 K CB -0.002 32.456 32.500 -0.070 0.000 0.729 93 K HN 0.254 nan 8.250 nan 0.000 0.446 94 E N 0.423 120.547 120.200 -0.126 0.000 2.085 94 E HA -0.199 4.145 4.350 -0.011 0.000 0.194 94 E C 1.943 178.467 176.600 -0.127 0.000 0.994 94 E CA 1.228 57.566 56.400 -0.102 0.000 0.801 94 E CB -0.060 29.595 29.700 -0.075 0.000 0.743 94 E HN 0.282 nan 8.360 nan 0.000 0.453 95 L N 0.426 121.538 121.223 -0.184 0.000 2.109 95 L HA -0.113 4.220 4.340 -0.011 0.000 0.207 95 L C 2.357 179.060 176.870 -0.278 0.000 1.086 95 L CA 1.594 56.325 54.840 -0.182 0.000 0.760 95 L CB -0.842 41.102 42.059 -0.191 0.000 0.910 95 L HN 0.197 nan 8.230 nan 0.000 0.437 96 c N 0.189 118.384 118.600 -0.675 0.000 2.413 96 c HA -0.131 4.432 4.570 -0.011 0.000 0.276 96 c C 2.718 176.650 174.090 -0.263 0.000 1.248 96 c CA 1.091 56.920 56.329 -0.832 0.000 1.742 96 c CB -0.920 41.041 42.510 -0.916 0.000 2.017 96 c HN 0.643 nan 8.230 nan 0.000 0.481 97 E N -0.138 119.961 120.200 -0.168 0.000 2.150 97 E HA -0.135 4.208 4.350 -0.011 0.000 0.193 97 E C 2.266 178.857 176.600 -0.015 0.000 0.985 97 E CA 1.339 57.695 56.400 -0.074 0.000 0.814 97 E CB -0.653 29.011 29.700 -0.060 0.000 0.752 97 E HN 0.772 nan 8.360 nan 0.000 0.466 98 c N 1.211 119.830 118.600 0.031 0.000 2.453 98 c HA -0.110 4.453 4.570 -0.011 0.000 0.277 98 c C 2.209 176.448 174.090 0.248 0.000 1.262 98 c CA 0.620 57.028 56.329 0.131 0.000 1.718 98 c CB -0.663 41.974 42.510 0.213 0.000 2.031 98 c HN 0.389 nan 8.230 nan 0.000 0.480 99 D N 0.491 121.043 120.400 0.252 0.000 2.149 99 D HA -0.109 4.525 4.640 -0.011 0.000 0.201 99 D C 2.158 178.466 176.300 0.013 0.000 0.972 99 D CA 0.956 55.081 54.000 0.209 0.000 0.835 99 D CB -0.490 40.482 40.800 0.287 0.000 0.966 99 D HN 0.554 nan 8.370 nan 0.000 0.476 100 K N 0.898 121.288 120.400 -0.016 0.000 2.057 100 K HA -0.069 4.245 4.320 -0.011 0.000 0.206 100 K C 1.978 178.557 176.600 -0.035 0.000 1.050 100 K CA 1.213 57.469 56.287 -0.052 0.000 0.935 100 K CB 0.007 32.475 32.500 -0.054 0.000 0.715 100 K HN 0.003 nan 8.250 nan 0.000 0.439 101 A N 0.957 123.768 122.820 -0.016 0.000 1.902 101 A HA -0.114 4.199 4.320 -0.011 0.000 0.217 101 A C 2.237 179.791 177.584 -0.051 0.000 1.181 101 A CA 1.573 53.598 52.037 -0.021 0.000 0.623 101 A CB -0.792 18.205 19.000 -0.005 0.000 0.818 101 A HN 0.246 nan 8.150 nan 0.000 0.443 102 V N -0.241 119.625 119.914 -0.080 0.000 2.427 102 V HA -0.128 3.985 4.120 -0.011 0.000 0.248 102 V C 2.771 178.734 176.094 -0.217 0.000 1.051 102 V CA 2.147 64.333 62.300 -0.191 0.000 1.048 102 V CB -0.686 30.866 31.823 -0.452 0.000 0.666 102 V HN 0.596 nan 8.190 nan 0.000 0.456 103 A N -0.113 122.597 122.820 -0.183 0.000 1.902 103 A HA -0.163 4.150 4.320 -0.011 0.000 0.217 103 A C 2.136 179.653 177.584 -0.112 0.000 1.181 103 A CA 2.176 54.114 52.037 -0.165 0.000 0.623 103 A CB -0.589 18.345 19.000 -0.109 0.000 0.818 103 A HN 0.574 nan 8.150 nan 0.000 0.443 104 I N -1.082 119.447 120.570 -0.068 0.000 2.252 104 I HA -0.281 3.882 4.170 -0.011 0.000 0.245 104 I C 2.695 178.783 176.117 -0.048 0.000 1.102 104 I CA 1.215 62.493 61.300 -0.037 0.000 1.385 104 I CB -0.361 37.627 38.000 -0.021 0.000 1.064 104 I HN 0.551 nan 8.210 nan 0.000 0.414 105 c N 1.134 119.695 118.600 -0.065 0.000 2.429 105 c HA -0.141 4.423 4.570 -0.011 0.000 0.277 105 c C 2.746 176.796 174.090 -0.067 0.000 1.262 105 c CA 0.859 57.155 56.329 -0.056 0.000 1.733 105 c CB -0.990 41.484 42.510 -0.059 0.000 2.010 105 c HN 0.387 nan 8.230 nan 0.000 0.483 106 L N 0.656 121.799 121.223 -0.133 0.000 2.027 106 L HA -0.111 4.222 4.340 -0.011 0.000 0.206 106 L C 2.904 179.755 176.870 -0.031 0.000 1.074 106 L CA 1.984 56.738 54.840 -0.144 0.000 0.745 106 L CB -0.873 40.922 42.059 -0.439 0.000 0.898 106 L HN 0.409 nan 8.230 nan 0.000 0.433 107 R N 0.874 121.344 120.500 -0.050 0.000 2.083 107 R HA -0.195 4.138 4.340 -0.011 0.000 0.237 107 R C 2.232 178.531 176.300 -0.001 0.000 1.137 107 R CA 1.584 57.669 56.100 -0.025 0.000 0.951 107 R CB -0.179 30.100 30.300 -0.035 0.000 0.851 107 R HN 0.223 nan 8.270 nan 0.000 0.434 108 K N -0.090 120.308 120.400 -0.004 0.000 2.211 108 K HA -0.095 4.219 4.320 -0.011 0.000 0.204 108 K C 1.029 177.646 176.600 0.028 0.000 1.047 108 K CA 1.291 57.582 56.287 0.008 0.000 0.935 108 K CB -0.064 32.437 32.500 0.002 0.000 0.728 108 K HN 0.393 nan 8.250 nan 0.000 0.452 109 N N 0.543 119.269 118.700 0.042 0.000 2.203 109 N HA 0.081 4.815 4.740 -0.011 0.000 0.207 109 N C 1.389 176.975 175.510 0.127 0.000 1.130 109 N CA 0.036 53.131 53.050 0.074 0.000 0.861 109 N CB 0.468 38.994 38.487 0.065 0.000 1.005 109 N HN 0.107 nan 8.380 nan 0.000 0.507 110 L N 0.550 121.842 121.223 0.116 0.000 2.189 110 L HA -0.145 4.188 4.340 -0.011 0.000 0.214 110 L C 2.392 179.349 176.870 0.144 0.000 1.097 110 L CA 1.233 56.157 54.840 0.141 0.000 0.764 110 L CB -0.614 41.473 42.059 0.046 0.000 0.900 110 L HN 0.210 nan 8.230 nan 0.000 0.436 111 G N -0.542 108.319 108.800 0.102 0.000 2.469 111 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.219 111 G HA3 -0.318 3.636 3.960 -0.011 0.000 0.219 111 G C 1.411 176.382 174.900 0.118 0.000 1.150 111 G CA 1.501 46.656 45.100 0.090 0.000 0.763 111 G HN 0.483 nan 8.290 nan 0.000 0.561 112 T N -3.724 110.915 114.554 0.142 0.000 3.129 112 T HA 0.289 4.633 4.350 -0.011 0.000 0.267 112 T C 0.451 175.279 174.700 0.214 0.000 1.018 112 T CA -0.773 61.416 62.100 0.148 0.000 0.903 112 T CB -0.177 68.759 68.868 0.114 0.000 1.067 112 T HN 0.175 nan 8.240 nan 0.000 0.549 113 Y N 2.716 123.096 120.300 0.134 0.000 2.712 113 Y HA 0.331 4.874 4.550 -0.012 0.000 0.333 113 Y C -0.236 175.791 175.900 0.212 0.000 1.225 113 Y CA -0.239 57.970 58.100 0.182 0.000 1.499 113 Y CB 0.406 38.945 38.460 0.132 0.000 1.288 113 Y HN 0.113 nan 8.280 nan 0.000 0.575 114 D N 5.963 126.387 120.400 0.039 0.000 2.469 114 D HA 0.180 4.813 4.640 -0.011 0.000 0.251 114 D C 0.282 176.504 176.300 -0.129 0.000 1.173 114 D CA -0.409 53.592 54.000 0.000 0.000 0.882 114 D CB 1.263 42.005 40.800 -0.097 0.000 1.129 114 D HN 0.720 nan 8.370 nan 0.000 0.549 115 K N 1.793 122.234 120.400 0.068 0.000 2.211 115 K HA -0.144 4.170 4.320 -0.011 0.000 0.204 115 K C 1.280 177.881 176.600 0.001 0.000 1.047 115 K CA 0.678 57.021 56.287 0.094 0.000 0.935 115 K CB 0.241 32.842 32.500 0.168 0.000 0.728 115 K HN 0.335 nan 8.250 nan 0.000 0.452 116 N N 0.491 119.134 118.700 -0.095 0.000 2.137 116 N HA -0.190 4.543 4.740 -0.011 0.000 0.190 116 N C 1.166 176.544 175.510 -0.220 0.000 1.017 116 N CA 1.352 54.335 53.050 -0.112 0.000 0.859 116 N CB -0.354 37.931 38.487 -0.336 0.000 1.002 116 N HN 0.377 nan 8.380 nan 0.000 0.428 117 Y N 0.592 120.588 120.300 -0.507 0.000 2.632 117 Y HA 0.081 4.624 4.550 -0.012 0.000 0.301 117 Y C 1.785 177.339 175.900 -0.577 0.000 1.172 117 Y CA -0.065 57.461 58.100 -0.957 0.000 1.328 117 Y CB 0.149 37.626 38.460 -1.638 0.000 1.016 117 Y HN 0.012 nan 8.280 nan 0.000 0.529 118 R N -0.583 119.732 120.500 -0.308 0.000 2.240 118 R HA 0.010 4.344 4.340 -0.011 0.000 0.203 118 R C -0.556 175.490 176.300 -0.423 0.000 1.011 118 R CA 0.351 56.214 56.100 -0.395 0.000 1.007 118 R CB 0.012 29.905 30.300 -0.679 0.000 0.911 118 R HN 0.118 nan 8.270 nan 0.000 0.468 119 F N 0.513 120.583 119.950 0.201 0.000 2.309 119 F HA 0.186 4.707 4.527 -0.011 0.000 0.366 119 F C 1.638 177.458 175.800 0.034 0.000 1.104 119 F CA -0.435 57.635 58.000 0.116 0.000 1.179 119 F CB 0.996 40.035 39.000 0.065 0.000 1.437 119 F HN -0.176 nan 8.300 nan 0.000 0.528 120 T N 2.811 117.376 114.554 0.019 0.000 2.635 120 T HA -0.328 4.015 4.350 -0.011 0.000 0.265 120 T C 2.029 176.496 174.700 -0.389 0.000 1.058 120 T CA 2.664 64.611 62.100 -0.256 0.000 1.162 120 T CB -0.229 68.561 68.868 -0.128 0.000 0.859 120 T HN 0.693 nan 8.240 nan 0.000 0.449 121 M N -0.771 118.743 119.600 -0.142 0.000 2.659 121 M HA 0.219 4.692 4.480 -0.011 0.000 0.243 121 M C 1.726 177.975 176.300 -0.086 0.000 1.111 121 M CA 1.339 56.564 55.300 -0.125 0.000 1.070 121 M CB -0.128 32.439 32.600 -0.054 0.000 1.525 121 M HN -0.025 nan 8.290 nan 0.000 0.517 122 K N 0.961 121.353 120.400 -0.013 0.000 2.432 122 K HA 0.127 4.440 4.320 -0.011 0.000 0.196 122 K C -0.330 176.410 176.600 0.233 0.000 1.038 122 K CA 0.527 56.893 56.287 0.132 0.000 0.986 122 K CB 0.186 32.855 32.500 0.282 0.000 0.782 122 K HN 0.544 nan 8.250 nan 0.000 0.485 126 c N 1.576 120.195 118.600 0.032 0.000 2.265 126 c HA 0.370 4.933 4.570 -0.011 0.000 0.332 126 c C 0.280 174.374 174.090 0.007 0.000 1.248 126 c CA -0.932 55.423 56.329 0.043 0.000 1.727 126 c CB -0.140 42.380 42.510 0.017 0.000 2.348 126 c HN 0.554 nan 8.230 nan 0.000 0.519 130 P HA -0.031 nan 4.420 nan 0.000 0.265 130 P C -0.870 176.367 177.300 -0.105 0.000 1.187 130 P CA 0.226 63.270 63.100 -0.095 0.000 0.766 130 P CB 0.475 32.171 31.700 -0.007 0.000 0.820 131 E N 1.360 121.414 120.200 -0.244 0.000 2.371 131 E HA 0.162 4.505 4.350 -0.011 0.000 0.257 131 E C 0.018 176.677 176.600 0.098 0.000 1.134 131 E CA -0.625 55.696 56.400 -0.132 0.000 0.919 131 E CB 0.707 30.253 29.700 -0.258 0.000 1.025 131 E HN 0.314 nan 8.360 nan 0.000 0.438 132 K N 0.680 121.182 120.400 0.171 0.000 2.118 132 K HA 0.196 4.509 4.320 -0.011 0.000 0.267 132 K C -0.463 176.335 176.600 0.330 0.000 0.991 132 K CA -0.676 55.742 56.287 0.220 0.000 0.916 132 K CB 0.742 33.309 32.500 0.111 0.000 1.041 132 K HN 0.530 nan 8.250 nan 0.000 0.455 133 c N 0.000 118.720 118.600 0.201 0.000 2.653 133 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 133 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 133 c CB 0.000 42.426 42.510 -0.140 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568