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 3m0d_1_D DATA FIRST_RESID 25 DATA SEQUENCE MLSCELYRMS TYSTFPAGVP VSERSLARAG FYYTGVNDKV KCFCCGLMLD DATA SEQUENCE NWKRGDSPTE KHKKLYPSCR FVQSL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.000 25 M C 0.000 176.350 176.300 0.083 0.000 0.000 25 M CA 0.000 55.332 55.300 0.053 0.000 0.000 25 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 26 L N 1.555 122.901 121.223 0.205 0.000 2.421 26 L HA 0.616 4.955 4.340 -0.002 0.000 0.263 26 L C 0.103 177.084 176.870 0.185 0.000 1.122 26 L CA 0.387 55.370 54.840 0.238 0.000 0.804 26 L CB 1.768 44.023 42.059 0.327 0.000 1.150 26 L HN 0.778 nan 8.230 nan 0.000 0.457 27 S N 0.153 115.934 115.700 0.136 0.000 2.579 27 S HA 0.008 4.477 4.470 -0.002 0.000 0.275 27 S C 1.366 176.014 174.600 0.079 0.000 1.345 27 S CA -0.546 57.695 58.200 0.068 0.000 1.031 27 S CB 0.381 63.615 63.200 0.056 0.000 0.892 27 S HN 0.710 nan 8.310 nan 0.000 0.529 28 C N 1.504 120.783 119.300 -0.036 0.000 2.413 28 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 28 C C 2.695 177.670 174.990 -0.025 0.000 1.265 28 C CA 1.210 60.166 59.018 -0.103 0.000 1.752 28 C CB -1.689 25.931 27.740 -0.200 0.000 1.998 28 C HN 1.125 nan 8.230 nan 0.000 0.489 29 E N 0.487 120.701 120.200 0.024 0.000 2.058 29 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 29 E C 2.062 178.704 176.600 0.070 0.000 0.997 29 E CA 1.240 57.669 56.400 0.049 0.000 0.801 29 E CB -0.195 29.545 29.700 0.066 0.000 0.746 29 E HN 0.610 nan 8.360 nan 0.000 0.450 30 L N -0.225 121.053 121.223 0.092 0.000 2.017 30 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 30 L C 2.452 179.367 176.870 0.075 0.000 1.073 30 L CA 1.308 56.192 54.840 0.074 0.000 0.745 30 L CB -0.476 41.623 42.059 0.067 0.000 0.894 30 L HN 0.274 nan 8.230 nan 0.000 0.432 31 Y N -0.122 120.160 120.300 -0.031 0.000 2.207 31 Y HA -0.241 4.308 4.550 -0.002 0.000 0.287 31 Y C 2.792 178.679 175.900 -0.022 0.000 1.156 31 Y CA 1.327 59.402 58.100 -0.041 0.000 1.182 31 Y CB -0.308 38.103 38.460 -0.082 0.000 0.979 31 Y HN 0.040 nan 8.280 nan 0.000 0.521 32 R N -0.725 119.857 120.500 0.137 0.000 2.075 32 R HA -0.195 4.144 4.340 -0.002 0.000 0.232 32 R C 2.389 178.855 176.300 0.277 0.000 1.126 32 R CA 1.528 57.725 56.100 0.161 0.000 0.963 32 R CB -0.383 29.993 30.300 0.127 0.000 0.858 32 R HN 0.383 nan 8.270 nan 0.000 0.435 33 M N 0.661 120.378 119.600 0.194 0.000 2.086 33 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 33 M C 2.182 178.628 176.300 0.243 0.000 1.067 33 M CA 2.045 57.466 55.300 0.201 0.000 1.116 33 M CB -0.129 32.486 32.600 0.026 0.000 1.348 33 M HN 0.152 nan 8.290 nan 0.000 0.407 34 S N -0.650 115.106 115.700 0.093 0.000 2.488 34 S HA -0.133 4.336 4.470 -0.002 0.000 0.246 34 S C 1.467 176.110 174.600 0.072 0.000 0.992 34 S CA 1.605 59.825 58.200 0.032 0.000 0.963 34 S CB -1.341 61.803 63.200 -0.092 0.000 0.754 34 S HN 0.691 nan 8.310 nan 0.000 0.519 35 T N -2.895 111.725 114.554 0.110 0.000 3.194 35 T HA 0.190 4.539 4.350 -0.002 0.000 0.251 35 T C 0.552 175.245 174.700 -0.011 0.000 1.132 35 T CA -0.089 62.028 62.100 0.027 0.000 1.028 35 T CB -0.665 68.199 68.868 -0.006 0.000 0.976 35 T HN 0.534 nan 8.240 nan 0.000 0.535 36 Y N 1.341 121.689 120.300 0.081 0.000 2.636 36 Y HA 0.305 4.854 4.550 -0.002 0.000 0.260 36 Y C 2.311 178.235 175.900 0.040 0.000 1.177 36 Y CA -0.376 57.720 58.100 -0.005 0.000 1.209 36 Y CB 0.382 38.691 38.460 -0.251 0.000 1.166 36 Y HN 0.365 nan 8.280 nan 0.000 0.531 37 S N -1.370 114.436 115.700 0.177 0.000 2.442 37 S HA -0.142 4.326 4.470 -0.002 0.000 0.236 37 S C 1.495 176.180 174.600 0.142 0.000 1.007 37 S CA 1.495 59.771 58.200 0.127 0.000 0.965 37 S CB -0.690 62.562 63.200 0.086 0.000 0.773 37 S HN 0.433 nan 8.310 nan 0.000 0.504 38 T N -1.745 112.930 114.554 0.203 0.000 3.215 38 T HA 0.405 4.754 4.350 -0.002 0.000 0.271 38 T C -0.197 174.634 174.700 0.219 0.000 1.012 38 T CA -0.722 61.506 62.100 0.214 0.000 0.899 38 T CB -0.624 68.394 68.868 0.250 0.000 1.089 38 T HN 0.197 nan 8.240 nan 0.000 0.552 39 F N 3.854 123.729 119.950 -0.125 0.000 2.484 39 F HA 0.474 5.002 4.527 0.002 0.000 0.360 39 F C -2.067 173.644 175.800 -0.150 0.000 1.101 39 F CA -2.405 55.361 58.000 -0.389 0.000 1.251 39 F CB 0.511 39.317 39.000 -0.323 0.000 1.132 39 F HN 0.014 nan 8.300 nan 0.000 0.570 40 P HA 0.298 nan 4.420 nan 0.000 0.272 40 P C -1.263 175.896 177.300 -0.235 0.000 1.230 40 P CA -0.380 62.529 63.100 -0.317 0.000 0.788 40 P CB 0.574 32.065 31.700 -0.348 0.000 0.949 41 A N 0.981 123.734 122.820 -0.111 0.000 2.271 41 A HA 0.592 4.911 4.320 -0.002 0.000 0.288 41 A C 1.244 178.787 177.584 -0.069 0.000 1.094 41 A CA 0.250 52.250 52.037 -0.062 0.000 0.828 41 A CB -0.305 18.679 19.000 -0.027 0.000 1.091 41 A HN 0.823 nan 8.150 nan 0.000 0.493 42 G N -0.901 107.876 108.800 -0.038 0.000 2.213 42 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.236 42 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.236 42 G C 0.199 175.089 174.900 -0.016 0.000 0.991 42 G CA 0.050 45.135 45.100 -0.026 0.000 0.629 42 G HN 1.451 nan 8.290 nan 0.000 0.517 43 V N 1.868 121.763 119.914 -0.032 0.000 2.479 43 V HA 0.291 4.410 4.120 -0.002 0.000 0.281 43 V C -0.300 175.821 176.094 0.046 0.000 1.031 43 V CA -0.224 62.082 62.300 0.010 0.000 1.038 43 V CB 1.208 33.013 31.823 -0.029 0.000 0.981 43 V HN 0.137 nan 8.190 nan 0.000 0.478 44 P HA -0.001 nan 4.420 nan 0.000 0.239 44 P C -0.110 177.208 177.300 0.030 0.000 1.184 44 P CA 0.708 63.841 63.100 0.055 0.000 0.760 44 P CB -0.087 31.664 31.700 0.084 0.000 0.884 45 V N -4.194 115.718 119.914 -0.004 0.000 2.789 45 V HA 0.628 4.747 4.120 -0.002 0.000 0.311 45 V C 0.016 176.024 176.094 -0.143 0.000 1.073 45 V CA -1.387 60.850 62.300 -0.104 0.000 0.921 45 V CB 1.725 33.409 31.823 -0.230 0.000 1.009 45 V HN -0.015 nan 8.190 nan 0.000 0.426 46 S N 1.360 116.957 115.700 -0.173 0.000 2.576 46 S HA 0.290 4.759 4.470 -0.002 0.000 0.276 46 S C 0.617 174.985 174.600 -0.386 0.000 1.339 46 S CA 0.002 58.082 58.200 -0.200 0.000 1.039 46 S CB 1.111 64.218 63.200 -0.154 0.000 0.902 46 S HN 0.846 nan 8.310 nan 0.000 0.516 47 E N 0.920 120.824 120.200 -0.494 0.000 2.333 47 E HA -0.087 4.262 4.350 -0.002 0.000 0.198 47 E C 1.975 178.125 176.600 -0.750 0.000 1.007 47 E CA 0.750 56.579 56.400 -0.952 0.000 0.845 47 E CB -0.126 29.002 29.700 -0.953 0.000 0.766 47 E HN 0.731 nan 8.360 nan 0.000 0.507 48 R N 0.576 120.828 120.500 -0.412 0.000 2.062 48 R HA -0.110 4.228 4.340 -0.002 0.000 0.231 48 R C 2.116 178.286 176.300 -0.217 0.000 1.136 48 R CA 1.792 57.733 56.100 -0.266 0.000 0.948 48 R CB -0.175 30.029 30.300 -0.160 0.000 0.845 48 R HN 0.304 nan 8.270 nan 0.000 0.430 49 S N 0.131 115.711 115.700 -0.200 0.000 2.453 49 S HA -0.043 4.426 4.470 -0.002 0.000 0.231 49 S C 2.033 176.562 174.600 -0.117 0.000 1.005 49 S CA 0.504 58.633 58.200 -0.119 0.000 0.949 49 S CB -0.224 62.919 63.200 -0.095 0.000 0.774 49 S HN 0.294 nan 8.310 nan 0.000 0.510 50 L N 1.095 122.156 121.223 -0.270 0.000 2.027 50 L HA 0.026 4.365 4.340 -0.002 0.000 0.206 50 L C 3.117 179.982 176.870 -0.008 0.000 1.074 50 L CA 1.257 55.965 54.840 -0.220 0.000 0.745 50 L CB -0.701 41.020 42.059 -0.564 0.000 0.898 50 L HN 0.453 nan 8.230 nan 0.000 0.433 51 A N -0.163 122.549 122.820 -0.180 0.000 1.873 51 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 51 A C 2.387 179.998 177.584 0.046 0.000 1.186 51 A CA 1.613 53.648 52.037 -0.004 0.000 0.616 51 A CB -0.573 18.387 19.000 -0.067 0.000 0.823 51 A HN 0.332 nan 8.150 nan 0.000 0.442 52 R N -0.247 120.272 120.500 0.032 0.000 2.159 52 R HA -0.086 4.253 4.340 -0.002 0.000 0.237 52 R C 1.812 178.239 176.300 0.212 0.000 1.131 52 R CA 1.233 57.398 56.100 0.108 0.000 0.982 52 R CB -0.305 30.032 30.300 0.062 0.000 0.868 52 R HN 0.430 nan 8.270 nan 0.000 0.453 53 A N -0.504 122.423 122.820 0.180 0.000 2.238 53 A HA 0.209 4.528 4.320 -0.002 0.000 0.208 53 A C 1.275 178.877 177.584 0.030 0.000 1.177 53 A CA 0.714 52.898 52.037 0.245 0.000 0.804 53 A CB -0.126 19.081 19.000 0.344 0.000 0.823 53 A HN 0.563 nan 8.150 nan 0.000 0.482 54 G N -2.163 106.541 108.800 -0.160 0.000 2.157 54 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.239 54 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.239 54 G C -0.150 174.508 174.900 -0.404 0.000 0.982 54 G CA 0.092 44.796 45.100 -0.659 0.000 0.650 54 G HN 0.333 nan 8.290 nan 0.000 0.527 55 F N 0.705 120.704 119.950 0.082 0.000 2.422 55 F HA 0.698 5.225 4.527 -0.000 0.000 0.333 55 F C 0.613 176.558 175.800 0.241 0.000 1.095 55 F CA -1.541 56.515 58.000 0.094 0.000 1.038 55 F CB 0.907 39.946 39.000 0.064 0.000 1.156 55 F HN 0.271 nan 8.300 nan 0.000 0.483 56 Y N 0.655 121.148 120.300 0.322 0.000 2.496 56 Y HA 0.564 5.113 4.550 -0.002 0.000 0.331 56 Y C -0.972 174.906 175.900 -0.037 0.000 1.140 56 Y CA -2.050 56.123 58.100 0.123 0.000 1.166 56 Y CB 0.330 38.819 38.460 0.048 0.000 1.249 56 Y HN 0.556 nan 8.280 nan 0.000 0.479 57 Y N 2.857 122.778 120.300 -0.632 0.000 2.465 57 Y HA 0.159 4.707 4.550 -0.003 0.000 0.331 57 Y C 1.506 177.331 175.900 -0.126 0.000 1.102 57 Y CA -0.227 57.565 58.100 -0.515 0.000 1.358 57 Y CB 1.105 39.086 38.460 -0.799 0.000 1.213 57 Y HN 0.922 nan 8.280 nan 0.000 0.525 58 T N 1.182 115.468 114.554 -0.446 0.000 3.118 58 T HA 0.179 4.528 4.350 -0.002 0.000 0.260 58 T C 1.516 175.893 174.700 -0.538 0.000 1.139 58 T CA 0.653 62.533 62.100 -0.367 0.000 1.085 58 T CB -0.485 68.246 68.868 -0.229 0.000 0.934 58 T HN 1.287 nan 8.240 nan 0.000 0.518 59 G N 0.360 108.380 108.800 -1.300 0.000 2.225 59 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.254 59 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.254 59 G C 0.051 174.661 174.900 -0.484 0.000 0.988 59 G CA -0.029 44.515 45.100 -0.926 0.000 0.625 59 G HN 0.749 nan 8.290 nan 0.000 0.527 60 V N 1.859 121.550 119.914 -0.373 0.000 2.370 60 V HA 0.528 4.647 4.120 -0.002 0.000 0.283 60 V C 1.051 177.194 176.094 0.081 0.000 1.023 60 V CA -0.233 62.020 62.300 -0.078 0.000 0.857 60 V CB 1.160 32.943 31.823 -0.066 0.000 0.985 60 V HN 0.486 nan 8.190 nan 0.000 0.443 61 N N 4.080 122.851 118.700 0.118 0.000 1.194 61 N HA -0.251 4.488 4.740 -0.002 0.000 0.131 61 N C 0.717 176.314 175.510 0.145 0.000 0.688 61 N CA 1.970 55.083 53.050 0.105 0.000 0.927 61 N CB -0.619 37.898 38.487 0.051 0.000 1.224 61 N HN 1.038 nan 8.380 nan 0.000 0.529 62 D N 1.001 121.465 120.400 0.107 0.000 2.525 62 D HA 0.128 4.767 4.640 -0.002 0.000 0.229 62 D C 0.044 176.635 176.300 0.486 0.000 1.202 62 D CA 0.014 54.079 54.000 0.108 0.000 0.828 62 D CB -0.190 40.615 40.800 0.008 0.000 1.008 62 D HN 0.390 nan 8.370 nan 0.000 0.493 63 K N 1.107 121.773 120.400 0.444 0.000 2.258 63 K HA 0.352 4.671 4.320 -0.002 0.000 0.284 63 K C -0.092 176.695 176.600 0.313 0.000 1.051 63 K CA -0.602 55.861 56.287 0.295 0.000 0.923 63 K CB 1.245 33.808 32.500 0.105 0.000 1.046 63 K HN 0.052 nan 8.250 nan 0.000 0.474 64 V N 0.254 120.287 119.914 0.199 0.000 3.158 64 V HA 0.693 4.812 4.120 -0.002 0.000 0.315 64 V C -1.111 174.905 176.094 -0.130 0.000 1.148 64 V CA -0.965 61.369 62.300 0.058 0.000 1.042 64 V CB 1.817 33.734 31.823 0.158 0.000 1.101 64 V HN 0.820 nan 8.190 nan 0.000 0.448 65 K N 0.416 120.686 120.400 -0.216 0.000 2.535 65 K HA 0.518 4.837 4.320 -0.002 0.000 0.251 65 K C -1.354 175.281 176.600 0.058 0.000 0.942 65 K CA -0.456 55.719 56.287 -0.187 0.000 0.798 65 K CB 1.926 34.123 32.500 -0.504 0.000 1.267 65 K HN 1.142 nan 8.250 nan 0.000 0.434 66 C N 6.435 125.847 119.300 0.186 0.000 2.627 66 C HA 0.192 4.651 4.460 -0.002 0.000 0.404 66 C C 1.880 176.858 174.990 -0.020 0.000 1.340 66 C CA -0.482 58.474 59.018 -0.103 0.000 1.758 66 C CB -1.642 25.887 27.740 -0.352 0.000 2.501 66 C HN 0.899 nan 8.230 nan 0.000 0.588 67 F N 3.707 123.719 119.950 0.103 0.000 2.192 67 F HA -0.078 4.448 4.527 -0.002 0.000 0.301 67 F C 1.992 177.823 175.800 0.050 0.000 1.079 67 F CA 1.724 59.818 58.000 0.156 0.000 1.303 67 F CB -1.017 38.014 39.000 0.052 0.000 1.024 67 F HN 0.607 nan 8.300 nan 0.000 0.494 68 C N 1.017 119.857 119.300 -0.767 0.000 2.823 68 C HA 0.002 4.461 4.460 -0.002 0.000 0.284 68 C C 3.250 178.059 174.990 -0.302 0.000 1.358 68 C CA 0.724 59.383 59.018 -0.599 0.000 1.697 68 C CB -0.881 26.315 27.740 -0.907 0.000 2.137 68 C HN 0.792 nan 8.230 nan 0.000 0.564 69 C N 0.811 119.898 119.300 -0.355 0.000 2.495 69 C HA 0.472 4.931 4.460 -0.002 0.000 0.275 69 C C 2.054 176.822 174.990 -0.370 0.000 1.392 69 C CA 0.846 59.586 59.018 -0.464 0.000 1.766 69 C CB -1.250 25.899 27.740 -0.985 0.000 1.933 69 C HN 1.352 nan 8.230 nan 0.000 0.519 70 G N 0.485 109.146 108.800 -0.231 0.000 2.141 70 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.242 70 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.242 70 G C -0.204 174.655 174.900 -0.068 0.000 0.982 70 G CA 0.235 45.279 45.100 -0.093 0.000 0.662 70 G HN 0.903 nan 8.290 nan 0.000 0.527 71 L N 1.035 122.189 121.223 -0.115 0.000 2.559 71 L HA 0.620 4.959 4.340 -0.002 0.000 0.274 71 L C 0.690 177.579 176.870 0.032 0.000 1.205 71 L CA 0.658 55.506 54.840 0.013 0.000 0.907 71 L CB 0.303 42.407 42.059 0.075 0.000 1.153 71 L HN 0.277 nan 8.230 nan 0.000 0.490 72 M N 6.441 126.036 119.600 -0.008 0.000 2.336 72 M HA 0.524 5.003 4.480 -0.002 0.000 0.342 72 M C -1.009 175.218 176.300 -0.123 0.000 1.128 72 M CA -0.251 55.009 55.300 -0.066 0.000 1.016 72 M CB 1.564 34.133 32.600 -0.051 0.000 1.665 72 M HN 0.474 nan 8.290 nan 0.000 0.445 73 L N 2.306 123.411 121.223 -0.198 0.000 2.422 73 L HA 0.645 4.983 4.340 -0.002 0.000 0.264 73 L C -1.176 175.555 176.870 -0.230 0.000 0.984 73 L CA -0.680 53.977 54.840 -0.305 0.000 0.819 73 L CB 2.316 44.064 42.059 -0.517 0.000 1.330 73 L HN 0.769 nan 8.230 nan 0.000 0.410 74 D N -0.745 119.438 120.400 -0.362 0.000 2.867 74 D HA 0.307 4.946 4.640 -0.002 0.000 0.308 74 D C -0.863 175.196 176.300 -0.401 0.000 1.202 74 D CA -0.749 53.113 54.000 -0.229 0.000 1.035 74 D CB 0.413 41.178 40.800 -0.057 0.000 1.427 74 D HN 0.288 nan 8.370 nan 0.000 0.570 75 N N -0.312 118.304 118.700 -0.141 0.000 2.620 75 N HA -0.175 4.564 4.740 -0.002 0.000 0.293 75 N C -1.601 173.814 175.510 -0.158 0.000 1.178 75 N CA 0.436 53.427 53.050 -0.098 0.000 0.750 75 N CB -0.502 37.924 38.487 -0.102 0.000 0.949 75 N HN 0.370 nan 8.380 nan 0.000 0.555 76 W N 1.023 122.321 121.300 -0.004 0.000 2.332 76 W HA 0.456 5.114 4.660 -0.003 0.000 0.306 76 W C 1.040 177.563 176.519 0.006 0.000 1.149 76 W CA -0.381 56.968 57.345 0.006 0.000 1.271 76 W CB 0.442 29.920 29.460 0.031 0.000 1.243 76 W HN 0.314 nan 8.180 nan 0.000 0.459 77 K N 1.665 122.176 120.400 0.185 0.000 2.090 77 K HA 0.819 5.138 4.320 -0.002 0.000 0.250 77 K C 0.418 177.099 176.600 0.134 0.000 1.004 77 K CA -0.496 55.862 56.287 0.118 0.000 0.919 77 K CB -0.100 32.437 32.500 0.061 0.000 1.045 77 K HN 0.706 nan 8.250 nan 0.000 0.471 78 R N -0.127 120.426 120.500 0.088 0.000 2.502 78 R HA 0.432 4.771 4.340 -0.002 0.000 0.292 78 R C 1.562 177.909 176.300 0.077 0.000 0.998 78 R CA 0.833 56.977 56.100 0.074 0.000 1.056 78 R CB -1.383 28.946 30.300 0.049 0.000 0.939 78 R HN 2.504 nan 8.270 nan 0.000 0.411 79 G N 1.390 110.237 108.800 0.077 0.000 2.143 79 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.248 79 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.248 79 G C -0.026 174.935 174.900 0.102 0.000 0.991 79 G CA 0.180 45.324 45.100 0.072 0.000 0.689 79 G HN 0.878 nan 8.290 nan 0.000 0.522 80 D N 0.146 120.640 120.400 0.156 0.000 2.382 80 D HA 0.439 5.078 4.640 -0.002 0.000 0.240 80 D C 0.376 176.801 176.300 0.207 0.000 1.146 80 D CA 0.765 54.902 54.000 0.228 0.000 0.897 80 D CB 1.362 42.424 40.800 0.437 0.000 1.197 80 D HN 0.120 nan 8.370 nan 0.000 0.432 81 S N 1.435 117.272 115.700 0.228 0.000 2.520 81 S HA 0.362 4.831 4.470 -0.002 0.000 0.324 81 S C -1.864 172.921 174.600 0.308 0.000 1.069 81 S CA -1.622 56.699 58.200 0.201 0.000 1.121 81 S CB 1.224 64.512 63.200 0.148 0.000 0.971 81 S HN 0.113 nan 8.310 nan 0.000 0.463 82 P HA -0.068 nan 4.420 nan 0.000 0.216 82 P C 1.387 178.993 177.300 0.511 0.000 1.153 82 P CA 1.210 64.558 63.100 0.413 0.000 0.848 82 P CB -0.025 31.732 31.700 0.095 0.000 0.787 83 T N -0.778 113.978 114.554 0.337 0.000 2.643 83 T HA -0.210 4.139 4.350 -0.002 0.000 0.264 83 T C 2.117 176.986 174.700 0.282 0.000 1.045 83 T CA 2.189 64.467 62.100 0.297 0.000 1.155 83 T CB -1.308 67.667 68.868 0.178 0.000 0.863 83 T HN 0.227 nan 8.240 nan 0.000 0.420 84 E N 2.206 122.539 120.200 0.222 0.000 2.085 84 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 84 E C 1.960 178.693 176.600 0.222 0.000 0.994 84 E CA 1.673 58.182 56.400 0.182 0.000 0.801 84 E CB -0.896 28.888 29.700 0.139 0.000 0.743 84 E HN 0.626 nan 8.360 nan 0.000 0.453 85 K N -1.310 119.257 120.400 0.279 0.000 2.280 85 K HA -0.109 4.210 4.320 -0.002 0.000 0.202 85 K C 2.143 178.964 176.600 0.368 0.000 1.047 85 K CA 1.194 57.640 56.287 0.265 0.000 0.942 85 K CB -0.214 32.423 32.500 0.228 0.000 0.739 85 K HN 0.729 nan 8.250 nan 0.000 0.457 86 H N 0.145 119.427 119.070 0.353 0.000 2.415 86 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 86 H C 2.372 177.842 175.328 0.236 0.000 1.048 86 H CA 1.251 57.520 56.048 0.367 0.000 1.365 86 H CB 0.439 30.402 29.762 0.334 0.000 1.421 86 H HN 0.100 nan 8.280 nan 0.000 0.533 87 K N 1.576 122.129 120.400 0.256 0.000 2.097 87 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 87 K C 1.994 178.678 176.600 0.139 0.000 1.050 87 K CA 1.504 57.864 56.287 0.122 0.000 0.938 87 K CB -0.333 32.211 32.500 0.073 0.000 0.718 87 K HN 0.364 nan 8.250 nan 0.000 0.442 88 K N -0.248 120.246 120.400 0.157 0.000 2.031 88 K HA 0.144 4.463 4.320 -0.002 0.000 0.205 88 K C 2.032 178.705 176.600 0.121 0.000 1.049 88 K CA 1.300 57.657 56.287 0.116 0.000 0.939 88 K CB -0.091 32.469 32.500 0.100 0.000 0.717 88 K HN 0.266 nan 8.250 nan 0.000 0.438 89 L N -0.687 120.643 121.223 0.179 0.000 2.591 89 L HA 0.028 4.367 4.340 -0.002 0.000 0.228 89 L C 0.080 177.099 176.870 0.248 0.000 1.133 89 L CA 0.288 55.231 54.840 0.172 0.000 0.880 89 L CB 0.229 42.387 42.059 0.165 0.000 1.033 89 L HN 0.185 nan 8.230 nan 0.000 0.450 90 Y N -1.306 119.079 120.300 0.141 0.000 2.955 90 Y HA 0.147 4.696 4.550 -0.002 0.000 0.240 90 Y C -2.203 173.744 175.900 0.079 0.000 0.924 90 Y CA -1.006 57.170 58.100 0.126 0.000 1.175 90 Y CB 0.735 39.312 38.460 0.196 0.000 1.154 90 Y HN -0.060 nan 8.280 nan 0.000 0.554 91 P HA -0.105 nan 4.420 nan 0.000 0.228 91 P C 1.473 178.827 177.300 0.090 0.000 1.151 91 P CA 1.338 64.489 63.100 0.084 0.000 0.770 91 P CB 0.428 32.146 31.700 0.030 0.000 0.786 92 S N -1.537 114.255 115.700 0.153 0.000 2.527 92 S HA -0.031 4.438 4.470 -0.002 0.000 0.222 92 S C 0.820 175.557 174.600 0.229 0.000 0.985 92 S CA -0.338 57.957 58.200 0.158 0.000 0.921 92 S CB -0.941 62.313 63.200 0.090 0.000 0.772 92 S HN 0.199 nan 8.310 nan 0.000 0.529 93 C N 3.834 123.301 119.300 0.278 0.000 2.638 93 C HA 0.237 4.696 4.460 -0.002 0.000 0.410 93 C C 2.158 177.147 174.990 -0.001 0.000 1.404 93 C CA -0.452 58.610 59.018 0.074 0.000 1.651 93 C CB -0.642 27.065 27.740 -0.055 0.000 2.495 93 C HN 0.565 nan 8.230 nan 0.000 0.606 94 R N 3.620 124.121 120.500 0.001 0.000 2.103 94 R HA -0.180 4.159 4.340 -0.002 0.000 0.242 94 R C 1.765 178.051 176.300 -0.022 0.000 1.142 94 R CA 2.392 58.489 56.100 -0.003 0.000 0.960 94 R CB -0.788 29.522 30.300 0.017 0.000 0.858 94 R HN 0.914 nan 8.270 nan 0.000 0.439 95 F N 0.381 120.233 119.950 -0.163 0.000 2.084 95 F HA -0.141 4.385 4.527 -0.001 0.000 0.296 95 F C 2.187 177.881 175.800 -0.177 0.000 1.111 95 F CA 1.364 59.276 58.000 -0.145 0.000 1.224 95 F CB -0.566 38.290 39.000 -0.239 0.000 0.991 95 F HN -0.175 nan 8.300 nan 0.000 0.471 96 V N 0.577 120.343 119.914 -0.248 0.000 3.026 96 V HA -0.251 3.868 4.120 -0.002 0.000 0.265 96 V C 1.965 177.878 176.094 -0.302 0.000 1.121 96 V CA 1.934 63.990 62.300 -0.405 0.000 1.142 96 V CB -0.479 30.971 31.823 -0.623 0.000 0.730 96 V HN 0.517 nan 8.190 nan 0.000 0.503 97 Q N -0.654 119.008 119.800 -0.231 0.000 2.269 97 Q HA -0.075 4.264 4.340 -0.002 0.000 0.201 97 Q C 2.348 178.236 176.000 -0.188 0.000 0.946 97 Q CA 1.434 57.141 55.803 -0.159 0.000 0.877 97 Q CB 0.059 28.744 28.738 -0.087 0.000 0.963 97 Q HN 0.833 nan 8.270 nan 0.000 0.472 98 S N -0.279 115.257 115.700 -0.274 0.000 2.446 98 S HA -0.011 4.458 4.470 -0.002 0.000 0.225 98 S C 0.939 175.357 174.600 -0.304 0.000 1.016 98 S CA -0.189 57.858 58.200 -0.255 0.000 0.943 98 S CB -0.073 62.984 63.200 -0.238 0.000 0.786 98 S HN 0.137 nan 8.310 nan 0.000 0.508 99 L N 0.000 120.941 121.223 -0.470 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.616 54.840 -0.373 0.000 0.813 99 L CB 0.000 41.761 42.059 -0.497 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502