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 2eky_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIFMRKVVAE VSIIPLGKGA SVSKYVKKAI EVFKKYDLKV ETNAMGTVLE DATA SEQUENCE GDLDEILKAF KEAHSTVLND VDRVVSSLKI DERKDKENTI ERKLKAIGEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.461 176.300 0.268 0.000 1.140 1 M CA 0.000 55.407 55.300 0.179 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 I N 3.091 123.773 120.570 0.187 0.000 2.395 2 I HA 0.655 4.826 4.170 0.002 0.000 0.289 2 I C -0.436 175.808 176.117 0.213 0.000 1.023 2 I CA 0.244 61.611 61.300 0.111 0.000 1.350 2 I CB -0.126 37.900 38.000 0.045 0.000 1.409 2 I HN 0.767 nan 8.210 nan 0.000 0.507 3 F N 5.390 125.354 119.950 0.024 0.000 2.741 3 F HA 0.563 5.089 4.527 -0.001 0.000 0.313 3 F C -0.348 175.462 175.800 0.017 0.000 1.153 3 F CA -0.847 57.167 58.000 0.023 0.000 0.931 3 F CB 1.163 40.175 39.000 0.020 0.000 1.335 3 F HN 0.097 nan 8.300 nan 0.000 0.460 4 M N 0.549 120.259 119.600 0.183 0.000 2.260 4 M HA 0.321 4.802 4.480 0.002 0.000 0.295 4 M C -0.194 176.250 176.300 0.241 0.000 1.042 4 M CA 0.523 55.876 55.300 0.088 0.000 1.116 4 M CB 0.587 33.213 32.600 0.043 0.000 1.796 4 M HN 0.803 nan 8.290 nan 0.000 0.617 5 R N 1.406 122.092 120.500 0.311 0.000 2.850 5 R HA 0.247 4.588 4.340 0.002 0.000 0.266 5 R C -0.850 175.518 176.300 0.114 0.000 1.782 5 R CA -0.156 56.060 56.100 0.193 0.000 1.310 5 R CB 1.173 31.533 30.300 0.100 0.000 1.337 5 R HN -0.056 nan 8.270 nan 0.000 0.546 6 K N 3.201 123.599 120.400 -0.004 0.000 2.249 6 K HA 0.361 4.682 4.320 0.002 0.000 0.280 6 K C -0.401 176.102 176.600 -0.161 0.000 1.033 6 K CA -0.423 55.703 56.287 -0.269 0.000 0.946 6 K CB 1.066 33.093 32.500 -0.788 0.000 1.005 6 K HN 0.327 nan 8.250 nan 0.000 0.469 7 V N 0.209 120.037 119.914 -0.143 0.000 3.181 7 V HA 0.616 4.737 4.120 0.002 0.000 0.308 7 V C -1.152 174.872 176.094 -0.117 0.000 1.214 7 V CA -1.036 61.199 62.300 -0.108 0.000 1.053 7 V CB 1.927 33.702 31.823 -0.079 0.000 1.069 7 V HN 0.436 nan 8.190 nan 0.000 0.441 8 V N 1.519 121.370 119.914 -0.103 0.000 2.513 8 V HA 0.976 5.097 4.120 0.002 0.000 0.299 8 V C 0.466 176.497 176.094 -0.106 0.000 1.035 8 V CA 0.433 62.672 62.300 -0.103 0.000 0.889 8 V CB 1.088 32.857 31.823 -0.090 0.000 0.988 8 V HN 1.583 nan 8.190 nan 0.000 0.440 9 A N 3.747 126.494 122.820 -0.121 0.000 2.569 9 A HA 0.925 5.246 4.320 0.002 0.000 0.290 9 A C -1.010 176.483 177.584 -0.152 0.000 1.136 9 A CA -0.651 51.301 52.037 -0.141 0.000 0.710 9 A CB 2.084 20.985 19.000 -0.166 0.000 1.303 9 A HN 0.782 nan 8.150 nan 0.000 0.413 10 E N 0.126 120.232 120.200 -0.156 0.000 2.275 10 E HA 0.617 4.968 4.350 0.002 0.000 0.270 10 E C -1.905 174.606 176.600 -0.149 0.000 0.882 10 E CA -0.473 55.841 56.400 -0.143 0.000 0.758 10 E CB 2.115 31.757 29.700 -0.097 0.000 1.195 10 E HN 0.486 nan 8.360 nan 0.000 0.419 11 V N 2.353 122.182 119.914 -0.142 0.000 2.914 11 V HA 0.623 4.745 4.120 0.002 0.000 0.314 11 V C -0.821 175.302 176.094 0.050 0.000 1.084 11 V CA -0.676 61.600 62.300 -0.039 0.000 0.963 11 V CB 2.086 33.895 31.823 -0.023 0.000 1.025 11 V HN 0.766 nan 8.190 nan 0.000 0.432 12 S N 3.670 119.458 115.700 0.148 0.000 2.677 12 S HA 0.686 5.157 4.470 0.002 0.000 0.283 12 S C -1.334 173.392 174.600 0.210 0.000 1.159 12 S CA -0.676 57.612 58.200 0.147 0.000 1.001 12 S CB 1.444 64.699 63.200 0.090 0.000 1.032 12 S HN 0.424 nan 8.310 nan 0.000 0.487 13 I N 4.117 124.810 120.570 0.205 0.000 2.359 13 I HA 0.390 4.561 4.170 0.002 0.000 0.284 13 I C -0.503 175.688 176.117 0.124 0.000 1.018 13 I CA -0.817 60.592 61.300 0.181 0.000 1.173 13 I CB 0.860 38.961 38.000 0.168 0.000 1.326 13 I HN 0.743 nan 8.210 nan 0.000 0.462 14 I N 8.859 129.490 120.570 0.103 0.000 2.306 14 I HA 0.263 4.434 4.170 0.002 0.000 0.288 14 I C -2.131 174.004 176.117 0.030 0.000 1.036 14 I CA -1.651 59.691 61.300 0.071 0.000 1.221 14 I CB 1.514 39.553 38.000 0.065 0.000 1.385 14 I HN 0.240 nan 8.210 nan 0.000 0.472 15 P HA 0.239 nan 4.420 nan 0.000 0.290 15 P C -0.938 176.320 177.300 -0.070 0.000 1.276 15 P CA -0.558 62.487 63.100 -0.092 0.000 0.808 15 P CB 1.781 33.359 31.700 -0.203 0.000 0.966 16 L N 3.454 124.621 121.223 -0.093 0.000 2.321 16 L HA 0.562 4.903 4.340 0.002 0.000 0.272 16 L C 1.003 177.818 176.870 -0.091 0.000 1.050 16 L CA 0.498 55.303 54.840 -0.058 0.000 0.893 16 L CB 0.494 42.531 42.059 -0.037 0.000 1.272 16 L HN 0.572 nan 8.230 nan 0.000 0.435 17 G N 1.336 110.091 108.800 -0.075 0.000 3.262 17 G HA2 0.483 4.444 3.960 0.002 0.000 0.229 17 G HA3 0.483 4.444 3.960 0.002 0.000 0.229 17 G C -1.007 173.896 174.900 0.006 0.000 1.280 17 G CA -0.701 44.357 45.100 -0.071 0.000 0.951 17 G HN 0.302 nan 8.290 nan 0.000 0.589 18 K N -0.234 120.189 120.400 0.038 0.000 2.248 18 K HA 0.553 4.875 4.320 0.002 0.000 0.281 18 K C 0.076 176.720 176.600 0.072 0.000 1.054 18 K CA 0.704 57.019 56.287 0.047 0.000 0.903 18 K CB 0.492 33.017 32.500 0.041 0.000 1.077 18 K HN 1.692 nan 8.250 nan 0.000 0.474 19 G N 2.451 111.282 108.800 0.052 0.000 2.788 19 G HA2 -0.016 3.945 3.960 0.002 0.000 0.686 19 G HA3 -0.016 3.945 3.960 0.002 0.000 0.686 19 G C 0.385 175.319 174.900 0.057 0.000 1.147 19 G CA -0.431 44.700 45.100 0.051 0.000 0.755 19 G HN 0.790 nan 8.290 nan 0.000 0.634 20 A N 1.194 124.039 122.820 0.042 0.000 2.070 20 A HA 0.423 4.745 4.320 0.002 0.000 0.220 20 A C 1.940 179.553 177.584 0.049 0.000 1.159 20 A CA 2.210 54.272 52.037 0.041 0.000 0.656 20 A CB -0.196 18.821 19.000 0.028 0.000 0.800 20 A HN 2.305 nan 8.150 nan 0.000 0.453 21 S N -0.171 115.556 115.700 0.046 0.000 2.528 21 S HA 0.334 4.805 4.470 0.002 0.000 0.277 21 S C 0.602 175.243 174.600 0.068 0.000 1.297 21 S CA 0.108 58.329 58.200 0.035 0.000 1.052 21 S CB 1.066 64.268 63.200 0.003 0.000 0.917 21 S HN 1.032 nan 8.310 nan 0.000 0.492 22 V N 2.508 122.464 119.914 0.071 0.000 3.337 22 V HA 0.290 4.411 4.120 0.002 0.000 0.307 22 V C 1.456 177.574 176.094 0.040 0.000 1.505 22 V CA 0.274 62.668 62.300 0.156 0.000 1.072 22 V CB -0.319 31.631 31.823 0.211 0.000 0.929 22 V HN 0.666 nan 8.190 nan 0.000 0.455 23 S N 1.369 117.052 115.700 -0.029 0.000 2.374 23 S HA -0.268 4.203 4.470 0.002 0.000 0.227 23 S C 1.830 176.368 174.600 -0.102 0.000 1.037 23 S CA 2.578 60.752 58.200 -0.043 0.000 1.024 23 S CB -0.341 62.833 63.200 -0.042 0.000 0.861 23 S HN 0.799 nan 8.310 nan 0.000 0.456 24 K N 0.014 120.261 120.400 -0.256 0.000 2.032 24 K HA -0.176 4.145 4.320 0.002 0.000 0.209 24 K C 1.816 178.259 176.600 -0.262 0.000 1.048 24 K CA 1.622 57.711 56.287 -0.329 0.000 0.927 24 K CB -0.277 31.898 32.500 -0.541 0.000 0.712 24 K HN 0.398 nan 8.250 nan 0.000 0.441 25 Y N 0.422 120.723 120.300 0.000 0.000 2.263 25 Y HA -0.129 4.422 4.550 0.002 0.000 0.292 25 Y C 2.311 178.215 175.900 0.007 0.000 1.130 25 Y CA 0.559 58.655 58.100 -0.006 0.000 1.179 25 Y CB -0.698 37.755 38.460 -0.012 0.000 0.998 25 Y HN -0.155 nan 8.280 nan 0.000 0.532 26 V N 0.468 120.470 119.914 0.146 0.000 2.358 26 V HA -0.283 3.838 4.120 0.002 0.000 0.246 26 V C 2.398 178.549 176.094 0.094 0.000 1.047 26 V CA 2.128 64.500 62.300 0.120 0.000 1.035 26 V CB -0.571 31.311 31.823 0.099 0.000 0.658 26 V HN 0.325 nan 8.190 nan 0.000 0.452 27 K N 0.388 120.819 120.400 0.052 0.000 2.097 27 K HA -0.223 4.098 4.320 0.002 0.000 0.205 27 K C 2.252 178.880 176.600 0.046 0.000 1.050 27 K CA 1.606 57.919 56.287 0.044 0.000 0.938 27 K CB -0.125 32.382 32.500 0.011 0.000 0.718 27 K HN 0.362 nan 8.250 nan 0.000 0.442 28 K N 0.071 120.493 120.400 0.037 0.000 2.057 28 K HA -0.138 4.183 4.320 0.002 0.000 0.207 28 K C 1.922 178.526 176.600 0.007 0.000 1.049 28 K CA 1.321 57.624 56.287 0.026 0.000 0.931 28 K CB -0.159 32.367 32.500 0.044 0.000 0.714 28 K HN 0.243 nan 8.250 nan 0.000 0.440 29 A N 1.051 123.883 122.820 0.021 0.000 1.898 29 A HA -0.116 4.205 4.320 0.002 0.000 0.216 29 A C 2.059 179.637 177.584 -0.010 0.000 1.181 29 A CA 1.355 53.362 52.037 -0.050 0.000 0.620 29 A CB -0.531 18.502 19.000 0.056 0.000 0.819 29 A HN 0.321 nan 8.150 nan 0.000 0.442 30 I N -0.287 120.384 120.570 0.168 0.000 2.226 30 I HA -0.217 3.954 4.170 0.002 0.000 0.245 30 I C 2.332 178.563 176.117 0.190 0.000 1.100 30 I CA 1.192 62.661 61.300 0.282 0.000 1.374 30 I CB -0.330 37.784 38.000 0.190 0.000 1.057 30 I HN 0.273 nan 8.210 nan 0.000 0.413 31 E N 0.452 120.708 120.200 0.093 0.000 2.153 31 E HA -0.138 4.213 4.350 0.002 0.000 0.194 31 E C 2.409 179.047 176.600 0.063 0.000 0.988 31 E CA 0.940 57.382 56.400 0.070 0.000 0.811 31 E CB -0.323 29.399 29.700 0.037 0.000 0.746 31 E HN 0.332 nan 8.360 nan 0.000 0.466 32 V N 0.774 120.684 119.914 -0.007 0.000 2.307 32 V HA -0.233 3.888 4.120 0.002 0.000 0.245 32 V C 2.074 178.234 176.094 0.109 0.000 1.045 32 V CA 1.573 63.860 62.300 -0.023 0.000 1.024 32 V CB -0.608 31.084 31.823 -0.218 0.000 0.651 32 V HN 0.108 nan 8.190 nan 0.000 0.449 33 F N 0.785 120.843 119.950 0.179 0.000 2.126 33 F HA -0.169 4.359 4.527 0.003 0.000 0.299 33 F C 2.330 178.260 175.800 0.218 0.000 1.096 33 F CA 1.497 59.600 58.000 0.173 0.000 1.255 33 F CB -0.728 38.324 39.000 0.087 0.000 0.997 33 F HN 0.092 nan 8.300 nan 0.000 0.479 34 K N 0.162 120.754 120.400 0.320 0.000 2.280 34 K HA -0.147 4.174 4.320 0.002 0.000 0.202 34 K C 1.738 178.435 176.600 0.162 0.000 1.047 34 K CA 0.970 57.381 56.287 0.206 0.000 0.942 34 K CB -0.192 32.391 32.500 0.138 0.000 0.739 34 K HN 0.281 nan 8.250 nan 0.000 0.457 35 K N -0.268 120.228 120.400 0.160 0.000 2.366 35 K HA -0.027 4.294 4.320 0.002 0.000 0.198 35 K C 0.207 176.754 176.600 -0.088 0.000 1.044 35 K CA 0.614 56.904 56.287 0.006 0.000 0.973 35 K CB 0.115 32.565 32.500 -0.085 0.000 0.767 35 K HN 0.042 nan 8.250 nan 0.000 0.475 36 Y N 0.620 120.968 120.300 0.081 0.000 2.408 36 Y HA 0.060 4.611 4.550 0.001 0.000 0.324 36 Y C 0.557 176.508 175.900 0.085 0.000 1.302 36 Y CA -1.249 56.903 58.100 0.088 0.000 1.384 36 Y CB 0.453 38.986 38.460 0.122 0.000 1.367 36 Y HN -0.157 nan 8.280 nan 0.000 0.525 37 D N 1.527 122.073 120.400 0.243 0.000 2.688 37 D HA 0.295 4.936 4.640 0.002 0.000 0.228 37 D C -1.387 175.010 176.300 0.163 0.000 1.116 37 D CA 0.438 54.536 54.000 0.163 0.000 1.023 37 D CB -1.000 39.884 40.800 0.140 0.000 1.100 37 D HN 0.364 nan 8.370 nan 0.000 0.487 38 L N 0.607 121.923 121.223 0.154 0.000 2.415 38 L HA 0.453 4.794 4.340 0.002 0.000 0.256 38 L C -0.054 176.861 176.870 0.076 0.000 1.010 38 L CA -1.265 53.640 54.840 0.108 0.000 0.826 38 L CB 2.047 44.178 42.059 0.120 0.000 1.405 38 L HN -0.161 nan 8.230 nan 0.000 0.410 39 K N 1.222 121.641 120.400 0.032 0.000 2.227 39 K HA 0.631 4.952 4.320 0.002 0.000 0.280 39 K C -1.446 175.156 176.600 0.003 0.000 1.041 39 K CA -0.419 55.879 56.287 0.017 0.000 0.905 39 K CB 1.342 33.839 32.500 -0.006 0.000 1.068 39 K HN 0.408 nan 8.250 nan 0.000 0.470 40 V N 4.384 124.307 119.914 0.016 0.000 2.487 40 V HA 0.311 4.432 4.120 0.002 0.000 0.298 40 V C -0.842 175.250 176.094 -0.005 0.000 1.028 40 V CA -0.777 61.523 62.300 0.001 0.000 0.860 40 V CB 1.643 33.498 31.823 0.054 0.000 0.991 40 V HN 0.781 nan 8.190 nan 0.000 0.427 41 E N 2.579 122.761 120.200 -0.030 0.000 2.325 41 E HA 0.341 4.692 4.350 0.002 0.000 0.248 41 E C -0.562 176.023 176.600 -0.026 0.000 0.912 41 E CA -0.358 56.029 56.400 -0.021 0.000 0.782 41 E CB 1.977 31.660 29.700 -0.028 0.000 1.264 41 E HN 0.606 nan 8.360 nan 0.000 0.417 42 T N 2.923 117.473 114.554 -0.007 0.000 2.856 42 T HA 0.321 4.672 4.350 0.002 0.000 0.292 42 T C 0.459 175.159 174.700 -0.001 0.000 0.980 42 T CA -0.442 61.657 62.100 -0.001 0.000 1.091 42 T CB 0.421 69.303 68.868 0.025 0.000 0.936 42 T HN 0.467 nan 8.240 nan 0.000 0.503 43 N N 0.813 119.511 118.700 -0.003 0.000 2.890 43 N HA 0.625 5.366 4.740 0.002 0.000 0.317 43 N C 0.898 176.412 175.510 0.007 0.000 1.355 43 N CA -0.840 52.210 53.050 -0.001 0.000 0.803 43 N CB 0.503 38.984 38.487 -0.009 0.000 1.465 43 N HN 0.378 nan 8.380 nan 0.000 0.591 44 A N -0.974 121.850 122.820 0.006 0.000 2.168 44 A HA 0.066 4.387 4.320 0.002 0.000 0.215 44 A C 1.044 178.637 177.584 0.015 0.000 1.152 44 A CA 0.917 52.961 52.037 0.011 0.000 0.716 44 A CB -0.589 18.416 19.000 0.009 0.000 0.794 44 A HN 0.616 nan 8.150 nan 0.000 0.465 45 M N -1.917 117.690 119.600 0.011 0.000 2.300 45 M HA 0.265 4.746 4.480 0.002 0.000 0.313 45 M C 0.679 176.989 176.300 0.017 0.000 0.988 45 M CA 0.876 56.185 55.300 0.015 0.000 1.012 45 M CB 0.403 33.008 32.600 0.008 0.000 1.586 45 M HN 0.367 nan 8.290 nan 0.000 0.562 46 G N -0.203 108.603 108.800 0.011 0.000 2.342 46 G HA2 0.419 4.380 3.960 0.002 0.000 0.297 46 G HA3 0.419 4.380 3.960 0.002 0.000 0.297 46 G C -1.594 173.296 174.900 -0.015 0.000 1.313 46 G CA -0.419 44.685 45.100 0.006 0.000 0.830 46 G HN -0.083 nan 8.290 nan 0.000 0.506 47 T N 0.385 114.908 114.554 -0.053 0.000 2.812 47 T HA 0.572 4.923 4.350 0.002 0.000 0.282 47 T C -0.235 174.364 174.700 -0.168 0.000 0.990 47 T CA -0.291 61.746 62.100 -0.105 0.000 0.960 47 T CB 1.639 70.418 68.868 -0.148 0.000 0.948 47 T HN 0.503 nan 8.240 nan 0.000 0.438 48 V N 5.324 125.161 119.914 -0.129 0.000 2.509 48 V HA 0.522 4.643 4.120 0.002 0.000 0.284 48 V C -0.156 175.844 176.094 -0.156 0.000 1.047 48 V CA -0.548 61.672 62.300 -0.133 0.000 0.952 48 V CB 1.094 32.865 31.823 -0.087 0.000 0.988 48 V HN 0.680 nan 8.190 nan 0.000 0.469 49 L N 4.124 125.244 121.223 -0.172 0.000 2.370 49 L HA 0.695 5.036 4.340 0.002 0.000 0.266 49 L C -0.376 176.426 176.870 -0.113 0.000 1.002 49 L CA -0.482 54.265 54.840 -0.155 0.000 0.818 49 L CB 2.202 44.130 42.059 -0.218 0.000 1.325 49 L HN 0.629 nan 8.230 nan 0.000 0.418 50 E N 1.170 121.319 120.200 -0.084 0.000 2.246 50 E HA 0.711 5.062 4.350 0.002 0.000 0.266 50 E C -0.842 175.711 176.600 -0.078 0.000 0.880 50 E CA -0.394 55.950 56.400 -0.093 0.000 0.762 50 E CB 2.245 31.890 29.700 -0.091 0.000 1.180 50 E HN 0.782 nan 8.360 nan 0.000 0.416 51 G N 3.281 112.019 108.800 -0.103 0.000 2.317 51 G HA2 0.033 3.994 3.960 0.002 0.000 0.293 51 G HA3 0.033 3.994 3.960 0.002 0.000 0.293 51 G C -1.447 173.424 174.900 -0.047 0.000 1.287 51 G CA -0.808 44.254 45.100 -0.063 0.000 0.850 51 G HN 0.595 nan 8.290 nan 0.000 0.515 52 D N -0.656 119.783 120.400 0.064 0.000 2.455 52 D HA 0.234 4.875 4.640 0.002 0.000 0.241 52 D C 1.776 178.109 176.300 0.055 0.000 1.138 52 D CA -0.290 53.776 54.000 0.110 0.000 0.877 52 D CB 1.088 41.997 40.800 0.182 0.000 1.187 52 D HN 0.396 nan 8.370 nan 0.000 0.451 53 L N 3.619 124.866 121.223 0.040 0.000 2.042 53 L HA -0.161 4.180 4.340 0.002 0.000 0.210 53 L C 1.326 178.214 176.870 0.029 0.000 1.076 53 L CA 1.913 56.762 54.840 0.015 0.000 0.749 53 L CB -0.559 41.505 42.059 0.009 0.000 0.893 53 L HN 0.540 nan 8.230 nan 0.000 0.432 54 D N -0.761 119.670 120.400 0.052 0.000 2.144 54 D HA -0.202 4.439 4.640 0.002 0.000 0.200 54 D C 2.061 178.404 176.300 0.072 0.000 0.978 54 D CA 1.272 55.307 54.000 0.059 0.000 0.833 54 D CB 0.066 40.906 40.800 0.066 0.000 0.961 54 D HN 0.474 nan 8.370 nan 0.000 0.470 55 E N 0.745 121.000 120.200 0.091 0.000 2.110 55 E HA -0.089 4.262 4.350 0.002 0.000 0.193 55 E C 2.138 178.763 176.600 0.042 0.000 0.988 55 E CA 0.602 57.073 56.400 0.118 0.000 0.804 55 E CB -0.229 29.569 29.700 0.163 0.000 0.745 55 E HN 0.263 nan 8.360 nan 0.000 0.458 56 I N -0.018 120.572 120.570 0.034 0.000 2.252 56 I HA -0.241 3.930 4.170 0.002 0.000 0.245 56 I C 2.133 178.281 176.117 0.053 0.000 1.102 56 I CA 0.749 62.060 61.300 0.019 0.000 1.385 56 I CB -0.156 37.831 38.000 -0.022 0.000 1.064 56 I HN 0.170 nan 8.210 nan 0.000 0.414 57 L N 0.424 121.675 121.223 0.047 0.000 2.093 57 L HA -0.209 4.132 4.340 0.002 0.000 0.208 57 L C 2.521 179.458 176.870 0.112 0.000 1.085 57 L CA 1.479 56.377 54.840 0.098 0.000 0.755 57 L CB -0.464 41.633 42.059 0.063 0.000 0.904 57 L HN 0.161 nan 8.230 nan 0.000 0.435 58 K N -0.024 120.398 120.400 0.036 0.000 2.025 58 K HA -0.115 4.206 4.320 0.002 0.000 0.207 58 K C 2.260 178.745 176.600 -0.192 0.000 1.049 58 K CA 1.339 57.625 56.287 -0.002 0.000 0.933 58 K CB -0.322 32.226 32.500 0.079 0.000 0.714 58 K HN 0.257 nan 8.250 nan 0.000 0.438 59 A N 1.227 123.760 122.820 -0.478 0.000 1.902 59 A HA -0.186 4.135 4.320 0.002 0.000 0.217 59 A C 2.016 179.493 177.584 -0.178 0.000 1.181 59 A CA 1.225 52.782 52.037 -0.800 0.000 0.623 59 A CB -0.695 17.954 19.000 -0.585 0.000 0.818 59 A HN 0.348 nan 8.150 nan 0.000 0.443 60 F N 0.791 120.749 119.950 0.013 0.000 2.069 60 F HA -0.162 4.366 4.527 0.003 0.000 0.298 60 F C 2.189 178.007 175.800 0.029 0.000 1.113 60 F CA 2.261 60.345 58.000 0.140 0.000 1.214 60 F CB -0.323 38.737 39.000 0.100 0.000 0.978 60 F HN 0.219 nan 8.300 nan 0.000 0.474 61 K N -0.092 120.258 120.400 -0.083 0.000 2.057 61 K HA -0.265 4.056 4.320 0.002 0.000 0.207 61 K C 2.152 178.677 176.600 -0.125 0.000 1.049 61 K CA 1.821 58.013 56.287 -0.158 0.000 0.931 61 K CB -0.302 32.185 32.500 -0.020 0.000 0.714 61 K HN 0.256 nan 8.250 nan 0.000 0.440 62 E N 0.447 120.579 120.200 -0.113 0.000 2.106 62 E HA -0.083 4.268 4.350 0.002 0.000 0.192 62 E C 1.582 178.083 176.600 -0.165 0.000 0.984 62 E CA 1.414 57.764 56.400 -0.084 0.000 0.806 62 E CB -0.174 29.540 29.700 0.023 0.000 0.750 62 E HN 0.381 nan 8.360 nan 0.000 0.458 63 A N -0.271 122.365 122.820 -0.307 0.000 1.873 63 A HA -0.200 4.122 4.320 0.002 0.000 0.215 63 A C 2.173 179.625 177.584 -0.220 0.000 1.186 63 A CA 1.917 53.727 52.037 -0.380 0.000 0.616 63 A CB -1.050 17.480 19.000 -0.784 0.000 0.823 63 A HN 0.550 nan 8.150 nan 0.000 0.442 64 H N 0.297 119.164 119.070 -0.338 0.000 2.319 64 H HA -0.084 4.473 4.556 0.002 0.000 0.299 64 H C 2.187 177.394 175.328 -0.203 0.000 1.092 64 H CA 2.230 58.094 56.048 -0.307 0.000 1.302 64 H CB -0.191 29.269 29.762 -0.503 0.000 1.373 64 H HN 0.378 nan 8.280 nan 0.000 0.497 65 S N -0.705 114.869 115.700 -0.209 0.000 2.382 65 S HA -0.149 4.322 4.470 0.002 0.000 0.228 65 S C 2.082 176.573 174.600 -0.182 0.000 1.027 65 S CA 1.477 59.557 58.200 -0.199 0.000 0.991 65 S CB -0.300 62.858 63.200 -0.071 0.000 0.823 65 S HN 0.597 nan 8.310 nan 0.000 0.469 66 T N 1.863 116.329 114.554 -0.146 0.000 2.867 66 T HA -0.006 4.345 4.350 0.002 0.000 0.268 66 T C 1.888 176.526 174.700 -0.105 0.000 1.057 66 T CA 0.904 62.943 62.100 -0.102 0.000 1.136 66 T CB -0.271 68.549 68.868 -0.079 0.000 0.874 66 T HN 0.195 nan 8.240 nan 0.000 0.466 67 V N 1.375 121.201 119.914 -0.147 0.000 2.453 67 V HA -0.015 4.106 4.120 0.002 0.000 0.247 67 V C 2.283 178.244 176.094 -0.223 0.000 1.048 67 V CA 0.914 63.132 62.300 -0.138 0.000 1.049 67 V CB -0.522 31.224 31.823 -0.129 0.000 0.672 67 V HN 0.331 nan 8.190 nan 0.000 0.457 68 L N 1.102 122.148 121.223 -0.295 0.000 2.353 68 L HA -0.111 4.230 4.340 0.002 0.000 0.220 68 L C 1.904 178.663 176.870 -0.185 0.000 1.133 68 L CA 1.894 56.563 54.840 -0.285 0.000 0.798 68 L CB -1.092 40.744 42.059 -0.370 0.000 0.922 68 L HN 0.421 nan 8.230 nan 0.000 0.445 69 N N -0.983 117.630 118.700 -0.145 0.000 2.396 69 N HA -0.144 4.597 4.740 0.002 0.000 0.180 69 N C 1.149 176.613 175.510 -0.076 0.000 1.028 69 N CA 1.350 54.346 53.050 -0.091 0.000 0.893 69 N CB 0.073 38.523 38.487 -0.063 0.000 0.967 69 N HN 0.379 nan 8.380 nan 0.000 0.440 70 D N -0.773 119.569 120.400 -0.096 0.000 2.392 70 D HA 0.072 4.713 4.640 0.002 0.000 0.206 70 D C 0.371 176.566 176.300 -0.174 0.000 1.046 70 D CA 0.301 54.259 54.000 -0.070 0.000 0.865 70 D CB 0.617 41.453 40.800 0.061 0.000 0.969 70 D HN 0.210 nan 8.370 nan 0.000 0.509 71 V N -1.797 117.957 119.914 -0.267 0.000 3.126 71 V HA 0.452 4.574 4.120 0.002 0.000 0.314 71 V C 0.274 176.261 176.094 -0.179 0.000 1.138 71 V CA -0.778 61.354 62.300 -0.279 0.000 1.034 71 V CB 2.367 33.922 31.823 -0.446 0.000 1.075 71 V HN -0.327 nan 8.190 nan 0.000 0.442 72 D N 0.314 120.633 120.400 -0.135 0.000 2.348 72 D HA 0.164 4.805 4.640 0.002 0.000 0.211 72 D C 0.623 176.871 176.300 -0.088 0.000 0.998 72 D CA 0.849 54.792 54.000 -0.094 0.000 0.873 72 D CB 0.550 41.312 40.800 -0.064 0.000 0.925 72 D HN 0.595 nan 8.370 nan 0.000 0.524 73 R N -0.020 120.417 120.500 -0.106 0.000 2.594 73 R HA 0.420 4.761 4.340 0.002 0.000 0.265 73 R C -2.147 174.099 176.300 -0.091 0.000 1.070 73 R CA -0.443 55.612 56.100 -0.076 0.000 0.909 73 R CB 1.835 32.109 30.300 -0.042 0.000 1.243 73 R HN -0.250 nan 8.270 nan 0.000 0.455 74 V N 3.701 123.581 119.914 -0.057 0.000 2.760 74 V HA 0.472 4.593 4.120 0.002 0.000 0.309 74 V C -0.852 175.305 176.094 0.106 0.000 1.077 74 V CA -0.812 61.470 62.300 -0.031 0.000 0.910 74 V CB 2.219 33.930 31.823 -0.187 0.000 1.008 74 V HN 0.505 nan 8.190 nan 0.000 0.424 75 V N 3.298 123.270 119.914 0.096 0.000 2.350 75 V HA 0.549 4.670 4.120 0.002 0.000 0.285 75 V C -0.025 176.156 176.094 0.146 0.000 1.014 75 V CA -0.151 62.216 62.300 0.112 0.000 0.831 75 V CB 1.635 33.501 31.823 0.070 0.000 1.000 75 V HN 0.913 nan 8.190 nan 0.000 0.433 76 S N 3.008 118.815 115.700 0.178 0.000 2.482 76 S HA 0.709 5.180 4.470 0.002 0.000 0.303 76 S C -0.258 174.545 174.600 0.337 0.000 1.091 76 S CA -0.607 57.742 58.200 0.250 0.000 1.057 76 S CB 1.891 65.193 63.200 0.170 0.000 1.031 76 S HN 0.679 nan 8.310 nan 0.000 0.485 77 S N 1.963 117.861 115.700 0.329 0.000 2.513 77 S HA 0.710 5.181 4.470 0.002 0.000 0.299 77 S C -1.265 173.331 174.600 -0.008 0.000 1.087 77 S CA -0.642 57.653 58.200 0.157 0.000 1.012 77 S CB 1.375 64.616 63.200 0.069 0.000 1.044 77 S HN 0.571 nan 8.310 nan 0.000 0.485 78 L N 2.934 123.966 121.223 -0.319 0.000 2.409 78 L HA 0.642 4.983 4.340 0.002 0.000 0.272 78 L C -0.928 175.753 176.870 -0.315 0.000 0.980 78 L CA -0.246 54.258 54.840 -0.559 0.000 0.826 78 L CB 1.403 42.706 42.059 -1.260 0.000 1.268 78 L HN 0.630 nan 8.230 nan 0.000 0.407 79 K N 5.834 126.098 120.400 -0.226 0.000 2.376 79 K HA 0.610 4.931 4.320 0.002 0.000 0.257 79 K C -1.513 174.996 176.600 -0.152 0.000 0.939 79 K CA -0.710 55.483 56.287 -0.156 0.000 0.809 79 K CB 1.216 33.651 32.500 -0.108 0.000 1.121 79 K HN 0.578 nan 8.250 nan 0.000 0.425 80 I N 2.944 123.435 120.570 -0.131 0.000 2.441 80 I HA 0.240 4.411 4.170 0.002 0.000 0.295 80 I C -0.589 175.477 176.117 -0.085 0.000 0.994 80 I CA -0.685 60.547 61.300 -0.113 0.000 1.144 80 I CB 1.529 39.465 38.000 -0.108 0.000 1.314 80 I HN 0.680 nan 8.210 nan 0.000 0.445 81 D N 5.330 125.682 120.400 -0.079 0.000 2.462 81 D HA 0.298 4.939 4.640 0.002 0.000 0.245 81 D C -0.681 175.582 176.300 -0.061 0.000 1.122 81 D CA -0.211 53.750 54.000 -0.064 0.000 0.864 81 D CB 1.064 41.827 40.800 -0.062 0.000 1.098 81 D HN 0.600 nan 8.370 nan 0.000 0.541 82 E N 3.658 123.828 120.200 -0.051 0.000 2.224 82 E HA 0.492 4.843 4.350 0.002 0.000 0.265 82 E C -0.718 175.862 176.600 -0.034 0.000 0.878 82 E CA -0.858 55.515 56.400 -0.045 0.000 0.759 82 E CB 1.288 30.965 29.700 -0.039 0.000 1.164 82 E HN 0.506 nan 8.360 nan 0.000 0.414 83 R N 2.557 123.038 120.500 -0.032 0.000 2.854 83 R HA 0.512 4.853 4.340 0.002 0.000 0.271 83 R C -0.258 176.034 176.300 -0.014 0.000 0.994 83 R CA -0.951 55.136 56.100 -0.022 0.000 0.945 83 R CB 1.332 31.618 30.300 -0.024 0.000 1.194 83 R HN 0.337 nan 8.270 nan 0.000 0.476 84 K N -0.175 120.221 120.400 -0.007 0.000 2.380 84 K HA 0.011 4.333 4.320 0.002 0.000 0.198 84 K C 0.483 177.085 176.600 0.003 0.000 1.070 84 K CA 0.487 56.775 56.287 0.002 0.000 1.040 84 K CB 0.464 32.967 32.500 0.004 0.000 0.903 84 K HN 0.683 nan 8.250 nan 0.000 0.549 85 D N 0.948 121.347 120.400 -0.002 0.000 2.305 85 D HA -0.026 4.615 4.640 0.002 0.000 0.206 85 D C 0.278 176.577 176.300 -0.001 0.000 0.974 85 D CA 0.628 54.627 54.000 -0.001 0.000 0.871 85 D CB 0.396 41.194 40.800 -0.003 0.000 0.947 85 D HN -0.019 nan 8.370 nan 0.000 0.516 86 K N 0.160 120.557 120.400 -0.005 0.000 2.495 86 K HA 0.216 4.537 4.320 0.002 0.000 0.268 86 K C -0.545 176.047 176.600 -0.013 0.000 1.008 86 K CA -0.878 55.405 56.287 -0.007 0.000 0.882 86 K CB 2.433 34.926 32.500 -0.012 0.000 1.443 86 K HN 0.058 nan 8.250 nan 0.000 0.447 87 E N 1.264 121.455 120.200 -0.016 0.000 2.392 87 E HA 0.049 4.400 4.350 0.002 0.000 0.264 87 E C -0.714 175.850 176.600 -0.059 0.000 1.024 87 E CA -0.223 56.157 56.400 -0.033 0.000 0.903 87 E CB 0.350 30.035 29.700 -0.026 0.000 0.963 87 E HN 0.275 nan 8.360 nan 0.000 0.432 88 N N 3.480 122.123 118.700 -0.095 0.000 2.719 88 N HA 0.090 4.831 4.740 0.002 0.000 0.243 88 N C -0.871 174.562 175.510 -0.130 0.000 1.104 88 N CA 0.024 53.011 53.050 -0.105 0.000 0.981 88 N CB 1.125 39.542 38.487 -0.115 0.000 1.290 88 N HN 0.646 nan 8.380 nan 0.000 0.513 89 T N -2.321 112.175 114.554 -0.097 0.000 2.906 89 T HA 0.477 4.828 4.350 0.002 0.000 0.295 89 T C 1.470 176.129 174.700 -0.069 0.000 1.061 89 T CA -0.762 61.282 62.100 -0.093 0.000 1.000 89 T CB 1.165 69.985 68.868 -0.079 0.000 1.103 89 T HN 0.093 nan 8.240 nan 0.000 0.486 90 I N 0.743 121.274 120.570 -0.065 0.000 2.226 90 I HA -0.116 4.056 4.170 0.002 0.000 0.245 90 I C 2.776 178.870 176.117 -0.039 0.000 1.100 90 I CA 1.689 62.958 61.300 -0.052 0.000 1.374 90 I CB -0.218 37.753 38.000 -0.048 0.000 1.057 90 I HN 0.921 nan 8.210 nan 0.000 0.413 91 E N 1.340 121.519 120.200 -0.035 0.000 2.051 91 E HA -0.290 4.061 4.350 0.002 0.000 0.192 91 E C 2.427 179.013 176.600 -0.025 0.000 0.991 91 E CA 1.273 57.658 56.400 -0.025 0.000 0.799 91 E CB -0.072 29.616 29.700 -0.020 0.000 0.748 91 E HN 0.280 nan 8.360 nan 0.000 0.449 92 R N 0.522 121.004 120.500 -0.029 0.000 2.073 92 R HA -0.142 4.199 4.340 0.002 0.000 0.234 92 R C 2.280 178.564 176.300 -0.026 0.000 1.134 92 R CA 1.774 57.858 56.100 -0.026 0.000 0.952 92 R CB -0.016 30.267 30.300 -0.029 0.000 0.850 92 R HN 0.090 nan 8.270 nan 0.000 0.433 93 K N 0.281 120.662 120.400 -0.032 0.000 2.097 93 K HA -0.132 4.189 4.320 0.002 0.000 0.206 93 K C 2.166 178.751 176.600 -0.026 0.000 1.049 93 K CA 1.315 57.583 56.287 -0.031 0.000 0.933 93 K CB -0.123 32.354 32.500 -0.038 0.000 0.717 93 K HN 0.243 nan 8.250 nan 0.000 0.442 94 L N 0.986 122.194 121.223 -0.025 0.000 2.056 94 L HA -0.167 4.174 4.340 0.002 0.000 0.207 94 L C 2.302 179.162 176.870 -0.016 0.000 1.078 94 L CA 1.286 56.114 54.840 -0.020 0.000 0.749 94 L CB -0.300 41.747 42.059 -0.019 0.000 0.901 94 L HN 0.122 nan 8.230 nan 0.000 0.433 95 K N 0.179 120.570 120.400 -0.016 0.000 2.057 95 K HA -0.114 4.207 4.320 0.002 0.000 0.207 95 K C 2.191 178.784 176.600 -0.012 0.000 1.049 95 K CA 1.330 57.610 56.287 -0.012 0.000 0.931 95 K CB -0.229 32.264 32.500 -0.011 0.000 0.714 95 K HN 0.260 nan 8.250 nan 0.000 0.440 96 A N 0.888 123.699 122.820 -0.014 0.000 2.015 96 A HA -0.106 4.215 4.320 0.002 0.000 0.219 96 A C 1.899 179.475 177.584 -0.013 0.000 1.163 96 A CA 1.036 53.065 52.037 -0.014 0.000 0.646 96 A CB -0.179 18.811 19.000 -0.016 0.000 0.806 96 A HN 0.244 nan 8.150 nan 0.000 0.448 97 I N -1.376 119.185 120.570 -0.015 0.000 3.793 97 I HA 0.276 4.448 4.170 0.002 0.000 0.315 97 I C 1.365 177.475 176.117 -0.012 0.000 1.275 97 I CA 0.952 62.243 61.300 -0.014 0.000 1.214 97 I CB -0.032 37.958 38.000 -0.016 0.000 1.018 97 I HN 0.448 nan 8.210 nan 0.000 0.439 98 G N 0.434 109.227 108.800 -0.011 0.000 2.136 98 G HA2 -0.239 3.722 3.960 0.002 0.000 0.242 98 G HA3 -0.239 3.722 3.960 0.002 0.000 0.242 98 G C 0.934 175.829 174.900 -0.009 0.000 0.989 98 G CA 0.470 45.565 45.100 -0.009 0.000 0.682 98 G HN 0.366 nan 8.290 nan 0.000 0.522 99 E N -0.766 119.428 120.200 -0.010 0.000 2.340 99 E HA 0.344 4.695 4.350 0.002 0.000 0.194 99 E C 1.475 178.070 176.600 -0.008 0.000 0.996 99 E CA 0.536 56.931 56.400 -0.009 0.000 0.869 99 E CB 0.484 30.177 29.700 -0.011 0.000 0.835 99 E HN 0.647 nan 8.360 nan 0.000 0.493 100 L N 0.000 121.218 121.223 -0.009 0.000 2.949 100 L HA 0.000 4.341 4.340 0.002 0.000 0.249 100 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 100 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502