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 3n20_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.807 174.700 0.178 0.000 1.109 3 T CA 0.000 62.153 62.100 0.089 0.000 1.349 3 T CB 0.000 68.895 68.868 0.045 0.000 0.612 4 F N 7.305 127.243 119.950 -0.019 0.000 2.588 4 F HA 0.672 5.199 4.527 0.000 0.000 0.318 4 F C -2.604 173.186 175.800 -0.017 0.000 1.155 4 F CA -1.755 56.233 58.000 -0.020 0.000 0.967 4 F CB 2.316 41.300 39.000 -0.027 0.000 1.236 4 F HN 0.270 nan 8.300 nan 0.000 0.455 5 P HA 0.463 nan 4.420 nan 0.000 0.285 5 P C -1.223 175.876 177.300 -0.335 0.000 1.259 5 P CA -0.120 62.795 63.100 -0.309 0.000 0.794 5 P CB 1.931 33.464 31.700 -0.278 0.000 0.940 6 I N -0.107 120.397 120.570 -0.110 0.000 3.074 6 I HA 0.593 4.763 4.170 0.000 0.000 0.310 6 I C -0.636 175.462 176.117 -0.031 0.000 1.153 6 I CA -1.514 59.765 61.300 -0.034 0.000 0.993 6 I CB 1.668 39.721 38.000 0.090 0.000 1.237 6 I HN -0.001 nan 8.210 nan 0.000 0.443 7 M N 2.744 122.331 119.600 -0.022 0.000 2.149 7 M HA 0.375 4.855 4.480 0.000 0.000 0.342 7 M C -0.150 176.141 176.300 -0.015 0.000 1.068 7 M CA -0.243 55.033 55.300 -0.040 0.000 0.991 7 M CB 0.943 33.502 32.600 -0.068 0.000 1.596 7 M HN 0.814 nan 8.290 nan 0.000 0.439 8 S N 3.167 118.868 115.700 0.001 0.000 2.430 8 S HA 0.301 4.771 4.470 0.000 0.000 0.289 8 S C -0.145 174.471 174.600 0.027 0.000 1.143 8 S CA -0.439 57.791 58.200 0.049 0.000 1.067 8 S CB 0.017 63.290 63.200 0.122 0.000 0.964 8 S HN 0.638 nan 8.310 nan 0.000 0.485 9 N N 5.014 123.720 118.700 0.011 0.000 2.936 9 N HA 0.254 4.994 4.740 0.000 0.000 0.243 9 N C -1.285 174.250 175.510 0.041 0.000 1.149 9 N CA -0.585 52.460 53.050 -0.008 0.000 0.914 9 N CB -0.186 38.249 38.487 -0.087 0.000 1.179 9 N HN 0.576 nan 8.380 nan 0.000 0.502 10 F N 1.460 121.399 119.950 -0.018 0.000 2.495 10 F HA 0.130 4.657 4.527 0.000 0.000 0.365 10 F C 1.149 176.968 175.800 0.032 0.000 1.090 10 F CA -0.439 57.556 58.000 -0.008 0.000 1.235 10 F CB 0.594 39.600 39.000 0.010 0.000 1.119 10 F HN 0.378 nan 8.300 nan 0.000 0.562 11 E N 5.458 125.571 120.200 -0.146 0.000 2.465 11 E HA 0.022 4.372 4.350 0.000 0.000 0.260 11 E C 0.446 177.282 176.600 0.392 0.000 0.980 11 E CA 0.214 56.678 56.400 0.106 0.000 0.927 11 E CB 0.325 30.050 29.700 0.042 0.000 0.934 11 E HN 0.833 nan 8.360 nan 0.000 0.459 12 R N 1.229 121.902 120.500 0.288 0.000 3.785 12 R HA -0.185 4.155 4.340 0.000 0.000 0.476 12 R C -0.059 176.398 176.300 0.261 0.000 0.905 12 R CA 1.212 57.473 56.100 0.269 0.000 1.412 12 R CB -1.458 29.022 30.300 0.300 0.000 2.077 12 R HN 0.640 nan 8.270 nan 0.000 0.504 13 D N -0.021 120.555 120.400 0.292 0.000 2.433 13 D HA 0.177 4.817 4.640 0.000 0.000 0.255 13 D C 0.847 177.302 176.300 0.258 0.000 1.226 13 D CA -0.095 54.065 54.000 0.266 0.000 1.015 13 D CB 0.476 41.413 40.800 0.228 0.000 1.091 13 D HN 0.060 nan 8.370 nan 0.000 0.527 14 F N -0.306 119.683 119.950 0.064 0.000 2.706 14 F HA 0.394 4.921 4.527 0.000 0.000 0.308 14 F C -0.326 175.495 175.800 0.034 0.000 1.095 14 F CA -0.426 57.602 58.000 0.046 0.000 1.244 14 F CB 0.479 39.497 39.000 0.030 0.000 1.063 14 F HN 0.048 nan 8.300 nan 0.000 0.582 15 V N 2.207 121.608 119.914 -0.854 0.000 2.925 15 V HA 0.494 4.614 4.120 0.000 0.000 0.311 15 V C -0.635 175.240 176.094 -0.363 0.000 1.104 15 V CA -1.273 60.533 62.300 -0.824 0.000 0.954 15 V CB 2.491 33.509 31.823 -1.342 0.000 1.022 15 V HN 0.176 nan 8.190 nan 0.000 0.427 16 I N 5.079 125.492 120.570 -0.262 0.000 2.428 16 I HA 0.453 4.623 4.170 0.000 0.000 0.289 16 I C -0.033 175.993 176.117 -0.153 0.000 1.019 16 I CA -0.211 60.991 61.300 -0.164 0.000 1.351 16 I CB 1.353 39.255 38.000 -0.162 0.000 1.412 16 I HN 0.639 nan 8.210 nan 0.000 0.513 17 Q N 4.192 123.929 119.800 -0.106 0.000 2.413 17 Q HA 0.481 4.821 4.340 0.000 0.000 0.276 17 Q C -1.156 174.782 176.000 -0.104 0.000 1.099 17 Q CA -1.107 54.627 55.803 -0.114 0.000 0.814 17 Q CB 3.090 31.758 28.738 -0.117 0.000 1.379 17 Q HN 0.420 nan 8.270 nan 0.000 0.436 18 L N 1.787 122.933 121.223 -0.128 0.000 2.360 18 L HA 0.361 4.701 4.340 0.000 0.000 0.276 18 L C -1.372 175.417 176.870 -0.134 0.000 1.121 18 L CA 0.148 54.919 54.840 -0.115 0.000 0.845 18 L CB 0.802 42.794 42.059 -0.111 0.000 1.143 18 L HN 0.402 nan 8.230 nan 0.000 0.452 19 V N 7.366 127.239 119.914 -0.068 0.000 2.488 19 V HA 0.418 4.538 4.120 0.000 0.000 0.293 19 V C -2.306 173.796 176.094 0.014 0.000 1.027 19 V CA -1.068 61.224 62.300 -0.013 0.000 0.862 19 V CB 1.673 33.544 31.823 0.080 0.000 1.008 19 V HN 0.743 nan 8.190 nan 0.000 0.428 20 P HA 0.321 nan 4.420 nan 0.000 0.282 20 P C -0.421 176.911 177.300 0.053 0.000 1.274 20 P CA 0.122 63.233 63.100 0.019 0.000 0.770 20 P CB 1.845 33.547 31.700 0.003 0.000 0.867 21 V N 0.757 120.722 119.914 0.085 0.000 3.229 21 V HA 0.661 4.781 4.120 0.000 0.000 0.310 21 V C -0.506 175.645 176.094 0.095 0.000 1.206 21 V CA -0.982 61.370 62.300 0.088 0.000 1.051 21 V CB 1.676 33.561 31.823 0.104 0.000 1.183 21 V HN 0.361 nan 8.190 nan 0.000 0.466 22 D N -0.556 119.878 120.400 0.056 0.000 2.248 22 D HA 0.482 5.122 4.640 0.000 0.000 0.246 22 D C 1.259 177.556 176.300 -0.005 0.000 1.027 22 D CA 0.235 54.256 54.000 0.036 0.000 0.853 22 D CB 2.187 42.993 40.800 0.010 0.000 1.243 22 D HN 0.958 nan 8.370 nan 0.000 0.462 23 T N 0.202 114.738 114.554 -0.031 0.000 2.946 23 T HA -0.141 4.209 4.350 0.000 0.000 0.271 23 T C 1.018 175.650 174.700 -0.113 0.000 1.104 23 T CA 0.922 62.942 62.100 -0.132 0.000 1.114 23 T CB -0.009 68.777 68.868 -0.136 0.000 0.867 23 T HN 0.359 nan 8.240 nan 0.000 0.513 24 E N 1.083 121.243 120.200 -0.066 0.000 2.474 24 E HA 0.154 4.504 4.350 0.000 0.000 0.195 24 E C -0.186 176.384 176.600 -0.049 0.000 1.039 24 E CA -0.059 56.306 56.400 -0.057 0.000 0.881 24 E CB -0.030 29.647 29.700 -0.039 0.000 0.970 24 E HN 0.602 nan 8.360 nan 0.000 0.486 25 D N 1.155 121.528 120.400 -0.046 0.000 2.372 25 D HA 0.017 4.657 4.640 0.000 0.000 0.243 25 D C 0.376 176.648 176.300 -0.047 0.000 1.121 25 D CA 0.420 54.400 54.000 -0.033 0.000 0.898 25 D CB 1.088 41.879 40.800 -0.015 0.000 1.202 25 D HN -0.158 nan 8.370 nan 0.000 0.428 26 T N 1.040 115.576 114.554 -0.030 0.000 2.847 26 T HA 0.081 4.431 4.350 0.000 0.000 0.279 26 T C 1.718 176.405 174.700 -0.023 0.000 0.984 26 T CA -0.726 61.355 62.100 -0.031 0.000 0.988 26 T CB 0.521 69.380 68.868 -0.014 0.000 1.040 26 T HN 0.115 nan 8.240 nan 0.000 0.528 27 M N 1.323 120.913 119.600 -0.017 0.000 2.213 27 M HA -0.041 4.439 4.480 0.000 0.000 0.263 27 M C 1.654 177.967 176.300 0.022 0.000 1.062 27 M CA 1.359 56.664 55.300 0.008 0.000 1.105 27 M CB -1.270 31.358 32.600 0.046 0.000 1.385 27 M HN 0.618 nan 8.290 nan 0.000 0.417 28 D N 0.276 120.688 120.400 0.020 0.000 2.117 28 D HA -0.149 4.491 4.640 0.000 0.000 0.197 28 D C 2.100 178.418 176.300 0.030 0.000 0.987 28 D CA 1.164 55.179 54.000 0.026 0.000 0.829 28 D CB -0.177 40.637 40.800 0.023 0.000 0.961 28 D HN 0.479 nan 8.370 nan 0.000 0.460 29 Q N -0.041 119.772 119.800 0.022 0.000 2.172 29 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 29 Q C 2.309 178.329 176.000 0.034 0.000 0.964 29 Q CA 0.437 56.254 55.803 0.023 0.000 0.855 29 Q CB 0.257 29.001 28.738 0.009 0.000 0.918 29 Q HN 0.125 nan 8.270 nan 0.000 0.444 30 V N 0.894 120.828 119.914 0.034 0.000 2.270 30 V HA -0.276 3.844 4.120 0.000 0.000 0.245 30 V C 2.275 178.416 176.094 0.079 0.000 1.043 30 V CA 1.878 64.209 62.300 0.051 0.000 1.014 30 V CB -0.930 30.918 31.823 0.041 0.000 0.645 30 V HN 0.406 nan 8.190 nan 0.000 0.447 31 A N -0.070 122.791 122.820 0.068 0.000 1.908 31 A HA -0.297 4.023 4.320 0.000 0.000 0.218 31 A C 2.174 179.844 177.584 0.143 0.000 1.181 31 A CA 2.278 54.368 52.037 0.087 0.000 0.627 31 A CB -0.543 18.476 19.000 0.032 0.000 0.818 31 A HN 0.590 nan 8.150 nan 0.000 0.445 32 E N 0.264 120.526 120.200 0.104 0.000 2.077 32 E HA -0.157 4.193 4.350 0.000 0.000 0.193 32 E C 1.924 178.590 176.600 0.110 0.000 0.989 32 E CA 1.839 58.301 56.400 0.104 0.000 0.800 32 E CB -0.239 29.502 29.700 0.068 0.000 0.746 32 E HN 0.617 nan 8.360 nan 0.000 0.452 33 K N -0.651 119.804 120.400 0.092 0.000 2.148 33 K HA -0.082 4.238 4.320 0.000 0.000 0.204 33 K C 2.290 178.994 176.600 0.174 0.000 1.050 33 K CA 1.194 57.532 56.287 0.085 0.000 0.942 33 K CB -0.198 32.342 32.500 0.066 0.000 0.724 33 K HN 0.248 nan 8.250 nan 0.000 0.446 34 C N 0.351 119.778 119.300 0.211 0.000 2.457 34 C HA 0.021 4.481 4.460 0.000 0.000 0.278 34 C C 2.854 177.987 174.990 0.238 0.000 1.309 34 C CA 0.611 59.804 59.018 0.292 0.000 1.735 34 C CB -0.690 27.241 27.740 0.319 0.000 1.992 34 C HN 0.524 nan 8.230 nan 0.000 0.493 35 A N -0.492 122.457 122.820 0.214 0.000 1.940 35 A HA -0.255 4.065 4.320 0.000 0.000 0.219 35 A C 1.941 179.440 177.584 -0.142 0.000 1.176 35 A CA 1.717 53.726 52.037 -0.046 0.000 0.631 35 A CB -1.043 18.032 19.000 0.126 0.000 0.814 35 A HN 0.686 nan 8.150 nan 0.000 0.446 36 Y N 0.363 120.557 120.300 -0.177 0.000 2.193 36 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 36 Y C 2.176 177.842 175.900 -0.390 0.000 1.166 36 Y CA 2.399 60.321 58.100 -0.297 0.000 1.181 36 Y CB -0.166 38.058 38.460 -0.393 0.000 0.976 36 Y HN 0.530 nan 8.280 nan 0.000 0.520 37 H N -1.810 117.254 119.070 -0.010 0.000 2.539 37 H HA 0.253 4.809 4.556 0.000 0.000 0.269 37 H C 1.372 176.592 175.328 -0.180 0.000 0.980 37 H CA 0.874 56.877 56.048 -0.075 0.000 1.152 37 H CB 0.559 30.344 29.762 0.038 0.000 1.407 37 H HN 0.321 nan 8.280 nan 0.000 0.564 38 S N -0.350 115.190 115.700 -0.267 0.000 3.171 38 S HA 0.143 4.613 4.470 0.000 0.000 0.258 38 S C 0.670 175.042 174.600 -0.379 0.000 1.083 38 S CA -0.332 57.642 58.200 -0.377 0.000 0.801 38 S CB 1.217 63.977 63.200 -0.733 0.000 0.831 38 S HN 0.013 nan 8.310 nan 0.000 0.462 39 I N 4.196 124.493 120.570 -0.454 0.000 2.618 39 I HA 0.149 4.319 4.170 0.000 0.000 0.284 39 I C 0.418 176.429 176.117 -0.178 0.000 1.146 39 I CA 0.573 61.733 61.300 -0.233 0.000 1.425 39 I CB -0.412 37.513 38.000 -0.125 0.000 1.383 39 I HN 0.356 nan 8.210 nan 0.000 0.562 40 N N 4.247 122.872 118.700 -0.126 0.000 2.828 40 N HA -0.216 4.524 4.740 0.000 0.000 0.248 40 N C 0.981 176.407 175.510 -0.140 0.000 1.044 40 N CA 1.175 54.154 53.050 -0.118 0.000 0.851 40 N CB -0.576 37.853 38.487 -0.097 0.000 1.136 40 N HN 0.676 nan 8.380 nan 0.000 0.572 41 R N -0.422 119.986 120.500 -0.152 0.000 2.306 41 R HA 0.312 4.652 4.340 0.000 0.000 0.183 41 R C 1.562 177.802 176.300 -0.100 0.000 0.937 41 R CA 0.227 56.253 56.100 -0.123 0.000 1.118 41 R CB 0.527 30.754 30.300 -0.122 0.000 1.224 41 R HN -0.018 nan 8.270 nan 0.000 0.597 42 R N -0.349 120.091 120.500 -0.101 0.000 2.555 42 R HA 0.291 4.631 4.340 0.000 0.000 0.312 42 R C -0.976 175.272 176.300 -0.087 0.000 0.938 42 R CA 0.065 56.126 56.100 -0.065 0.000 1.112 42 R CB 2.046 32.377 30.300 0.052 0.000 1.535 42 R HN -0.116 nan 8.270 nan 0.000 0.525 43 V N 0.829 120.675 119.914 -0.114 0.000 2.709 43 V HA 0.306 4.426 4.120 0.000 0.000 0.308 43 V C -0.726 175.318 176.094 -0.082 0.000 1.062 43 V CA -1.016 61.256 62.300 -0.047 0.000 0.901 43 V CB 1.898 33.798 31.823 0.128 0.000 1.003 43 V HN 0.184 nan 8.190 nan 0.000 0.425 44 H N 3.591 122.690 119.070 0.048 0.000 2.652 44 H HA 0.358 4.914 4.556 0.000 0.000 0.349 44 H C -2.284 173.066 175.328 0.036 0.000 1.099 44 H CA -1.053 55.005 56.048 0.017 0.000 1.417 44 H CB 0.798 30.549 29.762 -0.017 0.000 1.457 44 H HN 0.452 nan 8.280 nan 0.000 0.568 45 P HA 0.045 nan 4.420 nan 0.000 0.272 45 P C -0.787 176.554 177.300 0.067 0.000 1.230 45 P CA -0.109 63.086 63.100 0.158 0.000 0.788 45 P CB 0.598 32.369 31.700 0.118 0.000 0.949 46 Q N 1.815 121.660 119.800 0.076 0.000 3.244 46 Q HA 0.185 4.525 4.340 0.000 0.000 0.249 46 Q C -1.938 174.110 176.000 0.081 0.000 0.951 46 Q CA -1.366 54.411 55.803 -0.043 0.000 0.740 46 Q CB 1.064 29.585 28.738 -0.362 0.000 1.334 46 Q HN 0.322 nan 8.270 nan 0.000 0.448 47 P HA -0.192 nan 4.420 nan 0.000 0.220 47 P C 0.316 177.654 177.300 0.063 0.000 1.144 47 P CA 1.254 64.397 63.100 0.071 0.000 0.800 47 P CB 0.339 32.066 31.700 0.045 0.000 0.772 48 E N -1.261 118.967 120.200 0.047 0.000 2.465 48 E HA 0.062 4.412 4.350 0.000 0.000 0.191 48 E C 0.351 176.988 176.600 0.063 0.000 1.053 48 E CA 0.207 56.632 56.400 0.041 0.000 0.869 48 E CB 0.218 29.928 29.700 0.018 0.000 0.977 48 E HN 0.232 nan 8.360 nan 0.000 0.483 49 K N 0.507 120.971 120.400 0.107 0.000 2.295 49 K HA 0.506 4.826 4.320 0.000 0.000 0.239 49 K C -0.524 176.183 176.600 0.178 0.000 0.991 49 K CA -0.902 55.481 56.287 0.160 0.000 0.845 49 K CB 2.115 34.768 32.500 0.256 0.000 1.197 49 K HN -0.110 nan 8.250 nan 0.000 0.441 50 I N 1.589 122.249 120.570 0.150 0.000 2.465 50 I HA 0.260 4.430 4.170 0.000 0.000 0.291 50 I C -0.395 175.756 176.117 0.056 0.000 1.014 50 I CA -0.602 60.758 61.300 0.100 0.000 1.093 50 I CB 1.438 39.475 38.000 0.062 0.000 1.267 50 I HN 0.243 nan 8.210 nan 0.000 0.431 51 L N 6.878 128.105 121.223 0.007 0.000 2.360 51 L HA 0.373 4.713 4.340 0.000 0.000 0.276 51 L C 0.023 176.839 176.870 -0.090 0.000 1.121 51 L CA -0.351 54.412 54.840 -0.129 0.000 0.845 51 L CB 0.004 41.989 42.059 -0.124 0.000 1.143 51 L HN 0.475 nan 8.230 nan 0.000 0.452 52 R N 2.655 123.078 120.500 -0.128 0.000 2.832 52 R HA 0.658 4.998 4.340 0.000 0.000 0.271 52 R C -0.979 175.278 176.300 -0.073 0.000 0.996 52 R CA -0.921 55.140 56.100 -0.064 0.000 0.977 52 R CB 2.162 32.435 30.300 -0.045 0.000 1.168 52 R HN 0.242 nan 8.270 nan 0.000 0.482 53 V N 2.115 122.037 119.914 0.014 0.000 2.417 53 V HA 0.520 4.640 4.120 0.000 0.000 0.291 53 V C 0.175 176.321 176.094 0.088 0.000 1.024 53 V CA -0.774 61.571 62.300 0.076 0.000 0.861 53 V CB 1.706 33.634 31.823 0.175 0.000 0.985 53 V HN 0.549 nan 8.190 nan 0.000 0.436 54 R N 3.652 124.160 120.500 0.015 0.000 2.621 54 R HA 0.500 4.840 4.340 0.000 0.000 0.292 54 R C -0.262 176.010 176.300 -0.046 0.000 0.969 54 R CA -0.863 55.164 56.100 -0.122 0.000 0.887 54 R CB 1.637 31.867 30.300 -0.118 0.000 1.180 54 R HN 0.757 nan 8.270 nan 0.000 0.450 55 R N 3.478 123.874 120.500 -0.173 0.000 2.421 55 R HA -0.040 4.300 4.340 0.000 0.000 0.305 55 R C 1.093 177.406 176.300 0.022 0.000 1.039 55 R CA 0.125 56.244 56.100 0.031 0.000 1.003 55 R CB 0.339 30.639 30.300 0.000 0.000 0.959 55 R HN 0.751 nan 8.270 nan 0.000 0.427 56 H N 3.743 122.817 119.070 0.007 0.000 2.319 56 H HA -0.215 4.341 4.556 0.000 0.000 0.299 56 H C 1.257 176.578 175.328 -0.012 0.000 1.092 56 H CA 2.525 58.568 56.048 -0.008 0.000 1.302 56 H CB 0.394 30.159 29.762 0.004 0.000 1.373 56 H HN 0.804 nan 8.280 nan 0.000 0.497 57 E N 0.065 120.275 120.200 0.018 0.000 2.058 57 E HA -0.184 4.166 4.350 0.000 0.000 0.194 57 E C 1.370 177.915 176.600 -0.092 0.000 0.997 57 E CA 1.911 58.291 56.400 -0.033 0.000 0.801 57 E CB 0.076 29.802 29.700 0.043 0.000 0.746 57 E HN 0.699 nan 8.360 nan 0.000 0.450 58 D N -2.511 117.842 120.400 -0.079 0.000 2.474 58 D HA 0.110 4.750 4.640 0.000 0.000 0.213 58 D C 1.117 177.347 176.300 -0.116 0.000 1.120 58 D CA 0.686 54.634 54.000 -0.087 0.000 0.836 58 D CB 0.575 41.340 40.800 -0.057 0.000 1.019 58 D HN 0.306 nan 8.370 nan 0.000 0.507 59 G N 0.259 108.974 108.800 -0.143 0.000 2.136 59 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 59 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 59 G C 0.259 175.041 174.900 -0.196 0.000 0.989 59 G CA 0.284 45.291 45.100 -0.155 0.000 0.682 59 G HN 0.401 nan 8.290 nan 0.000 0.522 60 T N 0.993 115.392 114.554 -0.258 0.000 2.853 60 T HA 0.376 4.726 4.350 0.000 0.000 0.298 60 T C 0.345 174.687 174.700 -0.596 0.000 0.978 60 T CA 0.171 62.044 62.100 -0.379 0.000 1.152 60 T CB 1.322 69.941 68.868 -0.414 0.000 0.914 60 T HN 0.518 nan 8.240 nan 0.000 0.539 61 L N 5.747 126.719 121.223 -0.419 0.000 2.265 61 L HA 0.502 4.842 4.340 0.000 0.000 0.288 61 L C -1.048 175.627 176.870 -0.325 0.000 1.058 61 L CA -0.348 54.288 54.840 -0.340 0.000 0.809 61 L CB -0.165 41.800 42.059 -0.158 0.000 1.179 61 L HN 0.415 nan 8.230 nan 0.000 0.429 62 F N 5.947 125.886 119.950 -0.017 0.000 2.394 62 F HA 0.538 5.065 4.527 0.000 0.000 0.340 62 F C -1.693 174.097 175.800 -0.016 0.000 1.105 62 F CA -2.484 55.506 58.000 -0.016 0.000 1.124 62 F CB 0.126 39.117 39.000 -0.015 0.000 1.145 62 F HN 0.451 nan 8.300 nan 0.000 0.505 63 P HA 0.157 nan 4.420 nan 0.000 0.269 63 P C 0.582 177.930 177.300 0.081 0.000 1.215 63 P CA -0.124 63.032 63.100 0.093 0.000 0.780 63 P CB 0.679 32.420 31.700 0.069 0.000 0.898 64 R N 1.831 122.361 120.500 0.051 0.000 2.103 64 R HA -0.123 4.217 4.340 0.000 0.000 0.242 64 R C 2.113 178.428 176.300 0.026 0.000 1.142 64 R CA 1.891 58.014 56.100 0.038 0.000 0.960 64 R CB -1.058 29.259 30.300 0.028 0.000 0.858 64 R HN 0.616 nan 8.270 nan 0.000 0.439 65 G N 0.378 109.190 108.800 0.021 0.000 2.880 65 G HA2 -0.032 3.928 3.960 0.000 0.000 0.209 65 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 65 G C 0.576 175.472 174.900 -0.006 0.000 1.157 65 G CA -0.451 44.653 45.100 0.007 0.000 0.779 65 G HN 0.137 nan 8.290 nan 0.000 0.539 66 M N 1.850 121.448 119.600 -0.003 0.000 2.245 66 M HA 0.408 4.888 4.480 0.000 0.000 0.344 66 M C 0.143 176.397 176.300 -0.078 0.000 1.170 66 M CA -0.156 55.123 55.300 -0.035 0.000 1.135 66 M CB 0.615 33.202 32.600 -0.023 0.000 1.574 66 M HN 0.156 nan 8.290 nan 0.000 0.452 67 I N 2.194 122.703 120.570 -0.101 0.000 2.577 67 I HA 0.309 4.479 4.170 0.000 0.000 0.305 67 I C 0.858 176.859 176.117 -0.194 0.000 0.986 67 I CA -1.273 59.954 61.300 -0.122 0.000 1.189 67 I CB 1.298 39.241 38.000 -0.094 0.000 1.355 67 I HN 0.595 nan 8.210 nan 0.000 0.476 68 V N 3.023 122.812 119.914 -0.209 0.000 2.277 68 V HA -0.313 3.807 4.120 0.000 0.000 0.253 68 V C 2.589 178.476 176.094 -0.345 0.000 1.067 68 V CA 2.670 64.792 62.300 -0.296 0.000 1.047 68 V CB -0.995 30.670 31.823 -0.263 0.000 0.649 68 V HN 1.053 nan 8.190 nan 0.000 0.447 69 S N -0.705 114.835 115.700 -0.267 0.000 2.402 69 S HA -0.226 4.244 4.470 0.000 0.000 0.233 69 S C 1.456 175.934 174.600 -0.204 0.000 1.030 69 S CA 1.853 59.911 58.200 -0.237 0.000 1.003 69 S CB -0.389 62.717 63.200 -0.157 0.000 0.813 69 S HN 0.719 nan 8.310 nan 0.000 0.477 70 D N -0.040 120.247 120.400 -0.189 0.000 2.369 70 D HA 0.324 4.964 4.640 0.000 0.000 0.211 70 D C 1.395 177.589 176.300 -0.177 0.000 1.077 70 D CA 0.462 54.373 54.000 -0.148 0.000 0.842 70 D CB 0.210 40.947 40.800 -0.104 0.000 0.947 70 D HN 0.421 nan 8.370 nan 0.000 0.509 71 A N 0.435 123.080 122.820 -0.291 0.000 2.169 71 A HA 0.346 4.666 4.320 0.000 0.000 0.212 71 A C 1.724 179.185 177.584 -0.205 0.000 1.153 71 A CA 0.861 52.647 52.037 -0.419 0.000 0.756 71 A CB -0.298 18.211 19.000 -0.820 0.000 0.813 71 A HN 0.211 nan 8.150 nan 0.000 0.471 72 G N -0.445 108.267 108.800 -0.146 0.000 2.272 72 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 72 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 72 G C -0.107 174.795 174.900 0.003 0.000 1.067 72 G CA 0.427 45.498 45.100 -0.048 0.000 0.902 72 G HN 0.484 nan 8.290 nan 0.000 0.500 73 L N -0.749 120.453 121.223 -0.035 0.000 2.357 73 L HA 0.587 4.927 4.340 0.000 0.000 0.273 73 L C 1.219 178.238 176.870 0.249 0.000 1.080 73 L CA -0.997 53.910 54.840 0.112 0.000 0.803 73 L CB 0.996 43.141 42.059 0.143 0.000 1.174 73 L HN 0.146 nan 8.230 nan 0.000 0.443 74 R N 2.001 122.644 120.500 0.239 0.000 2.410 74 R HA 0.319 4.659 4.340 0.000 0.000 0.288 74 R C -2.346 174.076 176.300 0.204 0.000 1.051 74 R CA -1.713 54.511 56.100 0.206 0.000 1.021 74 R CB 0.500 30.863 30.300 0.105 0.000 1.032 74 R HN 0.301 nan 8.270 nan 0.000 0.481 75 P HA -0.096 nan 4.420 nan 0.000 0.264 75 P C -0.086 177.042 177.300 -0.287 0.000 1.183 75 P CA 0.837 63.682 63.100 -0.425 0.000 0.763 75 P CB 0.591 32.115 31.700 -0.294 0.000 0.807 76 T N -0.575 113.747 114.554 -0.388 0.000 5.975 76 T HA -0.217 4.133 4.350 0.000 0.000 0.273 76 T C 0.358 175.010 174.700 -0.079 0.000 2.189 76 T CA 1.166 63.149 62.100 -0.196 0.000 3.660 76 T CB -1.588 67.188 68.868 -0.152 0.000 1.044 76 T HN 0.652 nan 8.240 nan 0.000 1.166 77 E N 1.756 121.947 120.200 -0.016 0.000 2.502 77 E HA 0.221 4.571 4.350 0.000 0.000 0.261 77 E C 0.080 176.715 176.600 0.058 0.000 0.974 77 E CA 0.723 57.162 56.400 0.065 0.000 0.936 77 E CB 0.566 30.358 29.700 0.153 0.000 0.926 77 E HN 0.271 nan 8.360 nan 0.000 0.459 78 T N 5.288 119.874 114.554 0.054 0.000 2.817 78 T HA 0.399 4.749 4.350 0.000 0.000 0.293 78 T C -0.356 174.404 174.700 0.100 0.000 0.964 78 T CA -0.360 61.752 62.100 0.021 0.000 1.085 78 T CB 0.156 68.974 68.868 -0.084 0.000 0.921 78 T HN 0.322 nan 8.240 nan 0.000 0.502 79 L N 3.096 124.368 121.223 0.082 0.000 2.386 79 L HA 0.498 4.838 4.340 0.000 0.000 0.271 79 L C -0.363 176.550 176.870 0.071 0.000 0.993 79 L CA -1.224 53.689 54.840 0.122 0.000 0.819 79 L CB 1.886 44.029 42.059 0.140 0.000 1.294 79 L HN 0.458 nan 8.230 nan 0.000 0.414 80 D N 3.575 124.020 120.400 0.075 0.000 2.256 80 D HA 0.373 5.013 4.640 0.000 0.000 0.250 80 D C -0.299 175.944 176.300 -0.094 0.000 1.093 80 D CA -0.058 53.947 54.000 0.008 0.000 0.882 80 D CB 2.212 43.030 40.800 0.029 0.000 1.185 80 D HN 0.132 nan 8.370 nan 0.000 0.437 81 I N 4.212 124.634 120.570 -0.248 0.000 2.359 81 I HA 0.305 4.475 4.170 0.000 0.000 0.284 81 I C 0.459 176.155 176.117 -0.702 0.000 1.018 81 I CA -0.585 60.435 61.300 -0.467 0.000 1.173 81 I CB 0.336 37.957 38.000 -0.632 0.000 1.326 81 I HN 0.251 nan 8.210 nan 0.000 0.462 82 I N 1.297 121.581 120.570 -0.476 0.000 2.750 82 I HA 0.612 4.782 4.170 0.000 0.000 0.308 82 I C -1.041 174.829 176.117 -0.412 0.000 1.016 82 I CA -0.812 60.244 61.300 -0.406 0.000 1.098 82 I CB 1.972 39.879 38.000 -0.155 0.000 1.279 82 I HN 0.034 nan 8.210 nan 0.000 0.454 83 F N 3.931 123.827 119.950 -0.090 0.000 2.411 83 F HA 0.601 5.128 4.527 0.000 0.000 0.350 83 F C 0.325 176.115 175.800 -0.017 0.000 1.114 83 F CA -0.099 57.883 58.000 -0.030 0.000 1.135 83 F CB 1.250 40.255 39.000 0.009 0.000 1.120 83 F HN 0.334 nan 8.300 nan 0.000 0.495 84 M N 2.014 121.704 119.600 0.149 0.000 2.667 84 M HA 0.474 4.954 4.480 0.000 0.000 0.286 84 M C -1.458 174.889 176.300 0.078 0.000 1.270 84 M CA -0.713 54.640 55.300 0.088 0.000 0.826 84 M CB 2.569 35.191 32.600 0.037 0.000 1.743 84 M HN 0.583 nan 8.290 nan 0.000 0.460 85 D N 0.000 120.431 120.400 0.052 0.000 6.856 85 D HA 0.000 4.640 4.640 0.000 0.000 0.175 85 D CA 0.000 54.024 54.000 0.040 0.000 0.868 85 D CB 0.000 40.827 40.800 0.044 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683