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 2obk_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKPEVIITYC TQCQWLLRAA WLAQELLSTF SDDLGKVSLE PATGGAFRIT DATA SEQUENCE CDGVQIWERK ADGGFPEAKV LKQRVRDQID PERDL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.294 176.300 -0.010 0.000 0.893 4 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 4 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 5 K N 4.007 124.401 120.400 -0.009 0.000 2.355 5 K HA 0.169 4.489 4.320 0.000 0.000 0.270 5 K C -2.278 174.309 176.600 -0.022 0.000 1.003 5 K CA -1.239 55.040 56.287 -0.014 0.000 0.957 5 K CB 0.367 32.862 32.500 -0.007 0.000 0.939 5 K HN -0.059 nan 8.250 nan 0.000 0.482 6 P HA 0.020 nan 4.420 nan 0.000 0.271 6 P C -1.044 176.230 177.300 -0.044 0.000 1.218 6 P CA 0.160 63.233 63.100 -0.046 0.000 0.780 6 P CB 0.770 32.427 31.700 -0.071 0.000 0.901 7 E N 0.473 120.650 120.200 -0.038 0.000 2.227 7 E HA 0.516 4.866 4.350 0.000 0.000 0.268 7 E C -0.816 175.763 176.600 -0.036 0.000 0.907 7 E CA -1.196 55.186 56.400 -0.030 0.000 0.786 7 E CB 2.153 31.843 29.700 -0.017 0.000 1.191 7 E HN 0.137 nan 8.360 nan 0.000 0.411 8 V N 2.895 122.790 119.914 -0.033 0.000 2.715 8 V HA 0.507 4.627 4.120 0.000 0.000 0.310 8 V C -0.366 175.714 176.094 -0.023 0.000 1.054 8 V CA -0.670 61.609 62.300 -0.035 0.000 0.928 8 V CB 1.641 33.437 31.823 -0.044 0.000 1.007 8 V HN 0.552 nan 8.190 nan 0.000 0.437 9 I N 4.572 125.128 120.570 -0.023 0.000 2.499 9 I HA 0.486 4.656 4.170 0.000 0.000 0.288 9 I C -0.954 175.143 176.117 -0.033 0.000 1.048 9 I CA -0.347 60.945 61.300 -0.014 0.000 1.062 9 I CB 2.145 40.142 38.000 -0.005 0.000 1.238 9 I HN 0.419 nan 8.210 nan 0.000 0.426 10 I N 5.568 126.118 120.570 -0.034 0.000 2.337 10 I HA 0.229 4.399 4.170 0.000 0.000 0.285 10 I C -0.076 176.040 176.117 -0.001 0.000 1.041 10 I CA -0.210 61.028 61.300 -0.103 0.000 1.199 10 I CB 1.211 39.131 38.000 -0.133 0.000 1.370 10 I HN 0.506 nan 8.210 nan 0.000 0.470 11 T N 5.798 120.332 114.554 -0.034 0.000 2.856 11 T HA 0.456 4.806 4.350 0.000 0.000 0.292 11 T C -0.628 174.140 174.700 0.114 0.000 0.980 11 T CA -0.165 61.966 62.100 0.051 0.000 1.091 11 T CB 0.548 69.424 68.868 0.014 0.000 0.936 11 T HN 0.490 nan 8.240 nan 0.000 0.503 12 Y N -0.706 119.644 120.300 0.085 0.000 2.571 12 Y HA 0.600 5.150 4.550 0.000 0.000 0.341 12 Y C -0.365 175.711 175.900 0.293 0.000 1.076 12 Y CA -1.788 56.496 58.100 0.308 0.000 1.029 12 Y CB 0.447 39.149 38.460 0.403 0.000 1.308 12 Y HN 0.720 nan 8.280 nan 0.000 0.461 13 C N 4.188 123.710 119.300 0.371 0.000 2.555 13 C HA 0.284 4.744 4.460 0.000 0.000 0.385 13 C C 1.803 176.763 174.990 -0.050 0.000 1.296 13 C CA 0.810 59.823 59.018 -0.008 0.000 1.757 13 C CB -0.830 26.802 27.740 -0.180 0.000 2.445 13 C HN 1.107 nan 8.230 nan 0.000 0.571 14 T N 2.295 116.751 114.554 -0.164 0.000 2.812 14 T HA -0.134 4.216 4.350 0.000 0.000 0.264 14 T C 1.554 176.220 174.700 -0.057 0.000 1.042 14 T CA 1.222 63.310 62.100 -0.020 0.000 1.140 14 T CB -0.259 68.569 68.868 -0.066 0.000 0.870 14 T HN 0.785 nan 8.240 nan 0.000 0.445 15 Q N 0.400 120.123 119.800 -0.129 0.000 2.170 15 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 15 Q C 2.630 178.498 176.000 -0.219 0.000 0.976 15 Q CA 1.273 56.995 55.803 -0.135 0.000 0.858 15 Q CB -0.961 27.705 28.738 -0.120 0.000 0.907 15 Q HN 0.688 nan 8.270 nan 0.000 0.433 16 C N 0.602 119.650 119.300 -0.422 0.000 2.449 16 C HA -0.029 4.431 4.460 0.000 0.000 0.283 16 C C 0.657 175.311 174.990 -0.560 0.000 1.453 16 C CA -0.138 58.454 59.018 -0.709 0.000 1.779 16 C CB -0.520 26.192 27.740 -1.713 0.000 1.779 16 C HN 0.491 nan 8.230 nan 0.000 0.546 17 Q N -1.742 117.892 119.800 -0.277 0.000 2.464 17 Q HA -0.154 4.186 4.340 0.000 0.000 0.286 17 Q C -0.375 175.732 176.000 0.178 0.000 1.343 17 Q CA 0.673 56.464 55.803 -0.020 0.000 0.772 17 Q CB -1.945 26.794 28.738 0.001 0.000 1.160 17 Q HN 0.876 nan 8.270 nan 0.000 0.422 18 W N -0.132 121.261 121.300 0.155 0.000 3.123 18 W HA 0.236 4.896 4.660 0.000 0.000 0.383 18 W C 1.534 178.032 176.519 -0.034 0.000 1.102 18 W CA -0.498 56.894 57.345 0.079 0.000 1.865 18 W CB -0.502 29.073 29.460 0.191 0.000 1.111 18 W HN 0.354 nan 8.180 nan 0.000 0.621 19 L N 0.943 122.228 121.223 0.105 0.000 2.017 19 L HA -0.186 4.154 4.340 0.000 0.000 0.208 19 L C 2.102 178.873 176.870 -0.164 0.000 1.073 19 L CA 1.856 56.502 54.840 -0.323 0.000 0.745 19 L CB -1.118 40.926 42.059 -0.025 0.000 0.894 19 L HN -0.100 nan 8.230 nan 0.000 0.432 20 L N -0.062 121.146 121.223 -0.025 0.000 1.997 20 L HA -0.273 4.067 4.340 0.000 0.000 0.216 20 L C 2.804 179.686 176.870 0.020 0.000 1.074 20 L CA 2.118 56.953 54.840 -0.008 0.000 0.763 20 L CB -0.820 41.232 42.059 -0.012 0.000 0.890 20 L HN 0.330 nan 8.230 nan 0.000 0.434 21 R N -1.227 119.270 120.500 -0.005 0.000 2.075 21 R HA -0.143 4.197 4.340 0.000 0.000 0.230 21 R C 2.231 178.621 176.300 0.149 0.000 1.140 21 R CA 1.450 57.580 56.100 0.050 0.000 0.928 21 R CB -1.002 29.137 30.300 -0.268 0.000 0.834 21 R HN 0.424 nan 8.270 nan 0.000 0.429 22 A N 1.487 124.364 122.820 0.094 0.000 1.940 22 A HA -0.284 4.036 4.320 0.000 0.000 0.221 22 A C 2.426 179.979 177.584 -0.052 0.000 1.190 22 A CA 2.257 54.298 52.037 0.007 0.000 0.647 22 A CB -1.004 17.800 19.000 -0.328 0.000 0.821 22 A HN 0.492 nan 8.150 nan 0.000 0.457 23 A N -1.723 121.063 122.820 -0.056 0.000 1.873 23 A HA -0.101 4.219 4.320 0.000 0.000 0.215 23 A C 1.967 179.584 177.584 0.055 0.000 1.186 23 A CA 1.684 53.713 52.037 -0.013 0.000 0.616 23 A CB -0.954 18.043 19.000 -0.005 0.000 0.823 23 A HN 0.974 nan 8.150 nan 0.000 0.442 24 W N 0.898 122.155 121.300 -0.071 0.000 2.333 24 W HA -0.190 4.470 4.660 0.000 0.000 0.316 24 W C 1.674 178.164 176.519 -0.048 0.000 1.215 24 W CA 1.966 59.274 57.345 -0.062 0.000 1.278 24 W CB -0.648 28.764 29.460 -0.080 0.000 1.154 24 W HN 0.231 nan 8.180 nan 0.000 0.486 25 L N 0.690 121.655 121.223 -0.430 0.000 2.141 25 L HA -0.148 4.192 4.340 0.000 0.000 0.209 25 L C 2.722 179.393 176.870 -0.332 0.000 1.094 25 L CA 1.321 55.783 54.840 -0.630 0.000 0.763 25 L CB -1.359 40.473 42.059 -0.377 0.000 0.908 25 L HN 0.143 nan 8.230 nan 0.000 0.437 26 A N -0.481 122.233 122.820 -0.176 0.000 1.930 26 A HA -0.225 4.095 4.320 0.000 0.000 0.217 26 A C 2.229 179.757 177.584 -0.095 0.000 1.175 26 A CA 1.383 53.359 52.037 -0.102 0.000 0.627 26 A CB -0.354 18.611 19.000 -0.058 0.000 0.815 26 A HN 0.453 nan 8.150 nan 0.000 0.443 27 Q N -0.747 118.991 119.800 -0.104 0.000 2.083 27 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 27 Q C 1.987 177.915 176.000 -0.120 0.000 0.969 27 Q CA 1.171 56.931 55.803 -0.072 0.000 0.838 27 Q CB -0.130 28.601 28.738 -0.012 0.000 0.900 27 Q HN 0.591 nan 8.270 nan 0.000 0.436 28 E N 0.917 120.968 120.200 -0.250 0.000 2.049 28 E HA -0.198 4.152 4.350 0.000 0.000 0.198 28 E C 2.147 178.643 176.600 -0.173 0.000 1.007 28 E CA 1.042 57.283 56.400 -0.265 0.000 0.809 28 E CB -0.323 29.083 29.700 -0.490 0.000 0.749 28 E HN 0.370 nan 8.360 nan 0.000 0.450 29 L N 0.467 121.619 121.223 -0.118 0.000 2.042 29 L HA -0.203 4.137 4.340 0.000 0.000 0.210 29 L C 2.693 179.619 176.870 0.093 0.000 1.076 29 L CA 0.970 55.850 54.840 0.068 0.000 0.749 29 L CB -0.485 41.631 42.059 0.095 0.000 0.893 29 L HN 0.120 nan 8.230 nan 0.000 0.432 30 L N -0.462 120.772 121.223 0.019 0.000 2.201 30 L HA -0.152 4.188 4.340 0.000 0.000 0.212 30 L C 2.756 179.616 176.870 -0.018 0.000 1.105 30 L CA 1.316 56.171 54.840 0.025 0.000 0.775 30 L CB -0.394 41.669 42.059 0.007 0.000 0.913 30 L HN 0.400 nan 8.230 nan 0.000 0.440 31 S N -2.478 113.181 115.700 -0.068 0.000 2.470 31 S HA -0.073 4.397 4.470 0.000 0.000 0.225 31 S C 1.735 176.240 174.600 -0.159 0.000 1.006 31 S CA 0.986 59.134 58.200 -0.087 0.000 0.934 31 S CB -0.195 62.959 63.200 -0.077 0.000 0.778 31 S HN 0.302 nan 8.310 nan 0.000 0.517 32 T N 0.726 115.107 114.554 -0.289 0.000 3.044 32 T HA 0.322 4.672 4.350 0.000 0.000 0.255 32 T C -0.091 174.192 174.700 -0.697 0.000 1.073 32 T CA 0.417 62.172 62.100 -0.575 0.000 1.125 32 T CB -0.207 68.107 68.868 -0.923 0.000 0.908 32 T HN 0.474 nan 8.240 nan 0.000 0.480 33 F N 1.424 121.355 119.950 -0.032 0.000 2.841 33 F HA 0.330 4.857 4.527 0.000 0.000 0.358 33 F C 1.770 177.557 175.800 -0.022 0.000 1.261 33 F CA -1.056 56.929 58.000 -0.025 0.000 1.233 33 F CB -0.250 38.733 39.000 -0.029 0.000 1.008 33 F HN 0.032 nan 8.300 nan 0.000 0.507 34 S N -1.278 114.469 115.700 0.077 0.000 2.400 34 S HA -0.185 4.285 4.470 0.000 0.000 0.232 34 S C 1.223 175.855 174.600 0.053 0.000 1.025 34 S CA 1.693 59.923 58.200 0.050 0.000 0.993 34 S CB -0.114 63.093 63.200 0.011 0.000 0.808 34 S HN 0.313 nan 8.310 nan 0.000 0.478 35 D N 1.184 121.621 120.400 0.062 0.000 2.349 35 D HA 0.141 4.781 4.640 0.000 0.000 0.214 35 D C 0.490 176.825 176.300 0.058 0.000 1.063 35 D CA 0.384 54.413 54.000 0.049 0.000 0.847 35 D CB 0.120 40.943 40.800 0.039 0.000 0.933 35 D HN 0.532 nan 8.370 nan 0.000 0.513 36 D N -0.281 120.173 120.400 0.089 0.000 2.498 36 D HA 0.095 4.735 4.640 0.000 0.000 0.223 36 D C 0.687 177.004 176.300 0.028 0.000 1.125 36 D CA -0.048 53.990 54.000 0.063 0.000 0.835 36 D CB 1.589 42.442 40.800 0.088 0.000 1.086 36 D HN 0.131 nan 8.370 nan 0.000 0.510 37 L N 1.395 122.649 121.223 0.053 0.000 2.275 37 L HA 0.362 4.702 4.340 0.000 0.000 0.288 37 L C 1.750 178.627 176.870 0.011 0.000 1.046 37 L CA -0.463 54.386 54.840 0.015 0.000 0.805 37 L CB 1.988 44.072 42.059 0.042 0.000 1.193 37 L HN -0.044 nan 8.230 nan 0.000 0.426 38 G N 3.814 112.611 108.800 -0.005 0.000 2.421 38 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 38 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 38 G C 0.371 175.272 174.900 0.003 0.000 1.171 38 G CA 0.685 45.784 45.100 -0.001 0.000 0.775 38 G HN 0.689 nan 8.290 nan 0.000 0.543 39 K N -2.130 118.270 120.400 -0.000 0.000 2.639 39 K HA 0.500 4.820 4.320 0.000 0.000 0.279 39 K C -2.205 174.395 176.600 -0.001 0.000 0.976 39 K CA -0.890 55.399 56.287 0.004 0.000 0.861 39 K CB 1.521 34.023 32.500 0.004 0.000 1.436 39 K HN -0.101 nan 8.250 nan 0.000 0.400 40 V N 1.639 121.554 119.914 0.003 0.000 2.448 40 V HA 0.413 4.533 4.120 0.000 0.000 0.295 40 V C -0.620 175.475 176.094 0.002 0.000 1.025 40 V CA -0.574 61.724 62.300 -0.003 0.000 0.859 40 V CB 1.669 33.489 31.823 -0.005 0.000 0.988 40 V HN 0.835 nan 8.190 nan 0.000 0.431 41 S N 5.014 120.716 115.700 0.005 0.000 2.549 41 S HA 0.744 5.214 4.470 0.000 0.000 0.297 41 S C -0.788 173.834 174.600 0.037 0.000 1.115 41 S CA -0.553 57.660 58.200 0.021 0.000 1.059 41 S CB 1.666 64.879 63.200 0.022 0.000 1.046 41 S HN 0.429 nan 8.310 nan 0.000 0.506 42 L N 2.485 123.751 121.223 0.072 0.000 2.305 42 L HA 0.473 4.813 4.340 0.000 0.000 0.284 42 L C -0.006 177.001 176.870 0.229 0.000 1.013 42 L CA 0.040 54.967 54.840 0.145 0.000 0.819 42 L CB 1.151 43.274 42.059 0.106 0.000 1.227 42 L HN 0.700 nan 8.230 nan 0.000 0.417 43 E N 5.728 126.092 120.200 0.273 0.000 2.155 43 E HA 0.442 4.792 4.350 0.000 0.000 0.264 43 E C -2.513 174.035 176.600 -0.086 0.000 0.886 43 E CA -2.079 54.393 56.400 0.119 0.000 0.752 43 E CB 1.833 31.562 29.700 0.048 0.000 1.133 43 E HN 0.287 nan 8.360 nan 0.000 0.414 44 P HA 0.144 nan 4.420 nan 0.000 0.269 44 P C -1.084 176.014 177.300 -0.337 0.000 1.209 44 P CA 0.158 62.948 63.100 -0.518 0.000 0.776 44 P CB 1.319 32.883 31.700 -0.228 0.000 0.876 45 A N 1.609 124.208 122.820 -0.369 0.000 2.594 45 A HA 0.867 5.187 4.320 0.000 0.000 0.307 45 A C -0.474 177.030 177.584 -0.134 0.000 1.203 45 A CA -0.027 51.908 52.037 -0.170 0.000 0.644 45 A CB 0.843 19.788 19.000 -0.092 0.000 1.349 45 A HN 0.521 nan 8.150 nan 0.000 0.510 46 T N -4.355 110.161 114.554 -0.063 0.000 2.626 46 T HA 0.595 4.945 4.350 0.000 0.000 0.279 46 T C 0.935 175.625 174.700 -0.016 0.000 0.983 46 T CA 0.414 62.479 62.100 -0.057 0.000 1.059 46 T CB 0.620 69.459 68.868 -0.049 0.000 1.396 46 T HN 2.586 nan 8.240 nan 0.000 0.519 47 G N 0.043 108.828 108.800 -0.025 0.000 2.422 47 G HA2 0.203 4.163 3.960 0.000 0.000 0.301 47 G HA3 0.203 4.163 3.960 0.000 0.000 0.301 47 G C 1.269 176.201 174.900 0.054 0.000 0.981 47 G CA 0.850 45.954 45.100 0.007 0.000 0.994 47 G HN 2.422 nan 8.290 nan 0.000 0.514 48 G N -1.896 106.903 108.800 -0.002 0.000 2.283 48 G HA2 0.140 4.100 3.960 0.000 0.000 0.280 48 G HA3 0.140 4.100 3.960 0.000 0.000 0.280 48 G C 0.669 175.879 174.900 0.517 0.000 1.029 48 G CA 1.129 46.305 45.100 0.126 0.000 0.840 48 G HN 2.293 nan 8.290 nan 0.000 0.505 49 A N -0.615 122.454 122.820 0.415 0.000 2.354 49 A HA 0.782 5.102 4.320 0.000 0.000 0.269 49 A C -0.407 177.606 177.584 0.715 0.000 1.109 49 A CA -0.141 52.161 52.037 0.441 0.000 0.800 49 A CB 0.788 19.927 19.000 0.232 0.000 1.045 49 A HN 1.422 nan 8.150 nan 0.000 0.489 50 F N 2.154 122.367 119.950 0.438 0.000 3.358 50 F HA 0.422 4.949 4.527 -0.000 0.000 0.396 50 F C -0.343 175.663 175.800 0.344 0.000 1.225 50 F CA -0.168 58.087 58.000 0.424 0.000 1.280 50 F CB 0.790 40.023 39.000 0.387 0.000 2.012 50 F HN 0.689 nan 8.300 nan 0.000 0.685 51 R N 5.279 125.787 120.500 0.013 0.000 2.670 51 R HA 0.819 5.159 4.340 0.000 0.000 0.289 51 R C -1.635 174.615 176.300 -0.083 0.000 0.965 51 R CA -0.637 55.495 56.100 0.054 0.000 0.899 51 R CB 1.658 32.003 30.300 0.076 0.000 1.173 51 R HN 0.597 nan 8.270 nan 0.000 0.456 52 I N 2.392 122.973 120.570 0.018 0.000 2.466 52 I HA 0.269 4.439 4.170 0.000 0.000 0.289 52 I C -0.328 175.806 176.117 0.029 0.000 1.026 52 I CA -0.719 60.572 61.300 -0.015 0.000 1.078 52 I CB 2.289 40.293 38.000 0.006 0.000 1.249 52 I HN 0.609 nan 8.210 nan 0.000 0.429 53 T N 4.206 118.759 114.554 -0.000 0.000 2.887 53 T HA 0.398 4.748 4.350 0.000 0.000 0.288 53 T C -1.027 173.664 174.700 -0.015 0.000 1.021 53 T CA -0.523 61.578 62.100 0.001 0.000 1.000 53 T CB 1.592 70.458 68.868 -0.002 0.000 1.034 53 T HN 0.731 nan 8.240 nan 0.000 0.467 54 C N 5.191 124.478 119.300 -0.020 0.000 2.492 54 C HA 0.550 5.010 4.460 0.000 0.000 0.284 54 C C -0.264 174.704 174.990 -0.037 0.000 1.082 54 C CA -0.328 58.665 59.018 -0.042 0.000 1.555 54 C CB -2.102 25.601 27.740 -0.062 0.000 1.798 54 C HN 1.044 nan 8.230 nan 0.000 0.413 55 D N 3.521 123.903 120.400 -0.031 0.000 2.809 55 D HA -0.123 4.518 4.640 0.000 0.000 0.234 55 D C 1.166 177.455 176.300 -0.018 0.000 1.111 55 D CA 2.110 56.095 54.000 -0.025 0.000 0.726 55 D CB -1.277 39.505 40.800 -0.030 0.000 1.089 55 D HN 1.512 nan 8.370 nan 0.000 0.436 56 G N -2.070 106.721 108.800 -0.013 0.000 2.363 56 G HA2 -0.369 3.591 3.960 0.000 0.000 0.238 56 G HA3 -0.369 3.591 3.960 0.000 0.000 0.238 56 G C 0.462 175.358 174.900 -0.008 0.000 1.062 56 G CA 0.201 45.295 45.100 -0.009 0.000 0.629 56 G HN 0.781 nan 8.290 nan 0.000 0.514 57 V N 2.983 122.890 119.914 -0.011 0.000 2.439 57 V HA 0.372 4.492 4.120 0.000 0.000 0.271 57 V C 0.908 177.001 176.094 -0.001 0.000 1.040 57 V CA 0.390 62.684 62.300 -0.009 0.000 1.002 57 V CB 1.359 33.173 31.823 -0.014 0.000 1.000 57 V HN 0.622 nan 8.190 nan 0.000 0.477 58 Q N 4.524 124.326 119.800 0.003 0.000 2.337 58 Q HA 0.242 4.582 4.340 0.000 0.000 0.270 58 Q C 0.621 176.638 176.000 0.028 0.000 1.002 58 Q CA -0.005 55.808 55.803 0.017 0.000 0.888 58 Q CB 0.703 29.445 28.738 0.007 0.000 1.222 58 Q HN 0.882 nan 8.270 nan 0.000 0.400 59 I N 0.873 121.486 120.570 0.071 0.000 4.327 59 I HA 0.469 4.639 4.170 0.000 0.000 0.331 59 I C -0.358 175.901 176.117 0.237 0.000 1.348 59 I CA -0.640 60.726 61.300 0.110 0.000 1.152 59 I CB 0.627 38.687 38.000 0.099 0.000 1.151 59 I HN 0.488 nan 8.210 nan 0.000 0.410 60 W N 2.385 123.691 121.300 0.009 0.000 3.571 60 W HA 0.466 5.126 4.660 -0.000 0.000 0.294 60 W C -2.129 174.417 176.519 0.045 0.000 1.257 60 W CA -0.361 57.008 57.345 0.040 0.000 1.206 60 W CB 1.997 31.504 29.460 0.078 0.000 1.325 60 W HN -0.069 nan 8.180 nan 0.000 0.546 61 E N 5.341 125.457 120.200 -0.141 0.000 2.404 61 E HA 0.132 4.482 4.350 0.000 0.000 0.298 61 E C 0.824 177.406 176.600 -0.030 0.000 0.908 61 E CA -0.262 56.170 56.400 0.053 0.000 0.808 61 E CB 1.511 31.197 29.700 -0.025 0.000 1.380 61 E HN 0.754 nan 8.360 nan 0.000 0.392 62 R N 3.579 124.266 120.500 0.311 0.000 2.224 62 R HA -0.279 4.061 4.340 0.000 0.000 0.251 62 R C 1.191 177.488 176.300 -0.005 0.000 1.123 62 R CA 2.832 59.069 56.100 0.229 0.000 0.944 62 R CB 0.046 30.491 30.300 0.242 0.000 0.910 62 R HN 0.360 nan 8.270 nan 0.000 0.440 63 K N -0.820 119.583 120.400 0.005 0.000 2.155 63 K HA -0.029 4.291 4.320 0.000 0.000 0.203 63 K C 2.107 178.647 176.600 -0.100 0.000 1.052 63 K CA 1.030 57.296 56.287 -0.035 0.000 0.948 63 K CB -0.021 32.483 32.500 0.007 0.000 0.728 63 K HN 0.362 nan 8.250 nan 0.000 0.448 64 A N 1.667 124.400 122.820 -0.145 0.000 1.930 64 A HA -0.143 4.177 4.320 0.000 0.000 0.217 64 A C 1.241 178.632 177.584 -0.322 0.000 1.175 64 A CA 1.519 53.433 52.037 -0.205 0.000 0.627 64 A CB -0.020 18.859 19.000 -0.202 0.000 0.815 64 A HN 0.204 nan 8.150 nan 0.000 0.443 65 D N -1.330 118.748 120.400 -0.536 0.000 2.462 65 D HA 0.304 4.944 4.640 0.000 0.000 0.221 65 D C 0.659 176.724 176.300 -0.392 0.000 1.173 65 D CA 0.647 54.220 54.000 -0.712 0.000 0.831 65 D CB 0.208 39.985 40.800 -1.705 0.000 1.001 65 D HN 0.535 nan 8.370 nan 0.000 0.499 66 G N 1.181 109.855 108.800 -0.211 0.000 2.324 66 G HA2 0.006 3.966 3.960 0.000 0.000 0.292 66 G HA3 0.006 3.966 3.960 0.000 0.000 0.292 66 G C 0.700 175.574 174.900 -0.043 0.000 1.079 66 G CA 0.255 45.299 45.100 -0.092 0.000 1.026 66 G HN 0.749 nan 8.290 nan 0.000 0.506 67 G N -1.144 107.591 108.800 -0.109 0.000 2.384 67 G HA2 0.322 4.282 3.960 0.000 0.000 0.200 67 G HA3 0.322 4.282 3.960 0.000 0.000 0.200 67 G C -0.363 174.385 174.900 -0.254 0.000 1.205 67 G CA -0.154 44.679 45.100 -0.445 0.000 1.116 67 G HN 1.298 nan 8.290 nan 0.000 0.547 68 F N 3.220 123.174 119.950 0.007 0.000 2.420 68 F HA 0.602 5.129 4.527 -0.000 0.000 0.342 68 F C -0.980 174.473 175.800 -0.579 0.000 1.113 68 F CA -1.860 55.916 58.000 -0.372 0.000 1.059 68 F CB 1.244 39.877 39.000 -0.611 0.000 1.128 68 F HN 0.387 nan 8.300 nan 0.000 0.475 69 P HA 0.048 nan 4.420 nan 0.000 0.271 69 P C -0.722 176.330 177.300 -0.414 0.000 1.238 69 P CA -0.139 62.107 63.100 -1.423 0.000 0.794 69 P CB 1.062 31.803 31.700 -1.598 0.000 0.959 70 E N -0.461 119.618 120.200 -0.202 0.000 2.254 70 E HA 0.385 4.735 4.350 0.000 0.000 0.261 70 E C 1.266 177.829 176.600 -0.061 0.000 1.051 70 E CA -0.827 55.567 56.400 -0.010 0.000 0.902 70 E CB 0.863 30.590 29.700 0.046 0.000 1.168 70 E HN 0.398 nan 8.360 nan 0.000 0.423 71 A N 2.046 124.876 122.820 0.018 0.000 1.845 71 A HA -0.264 4.056 4.320 0.000 0.000 0.215 71 A C 1.981 179.529 177.584 -0.059 0.000 1.195 71 A CA 2.247 54.224 52.037 -0.099 0.000 0.616 71 A CB -0.681 18.343 19.000 0.039 0.000 0.832 71 A HN 0.725 nan 8.150 nan 0.000 0.443 72 K N -0.474 119.928 120.400 0.003 0.000 2.032 72 K HA -0.106 4.214 4.320 0.000 0.000 0.209 72 K C 1.689 178.309 176.600 0.034 0.000 1.048 72 K CA 1.793 58.090 56.287 0.017 0.000 0.927 72 K CB -0.941 31.577 32.500 0.031 0.000 0.712 72 K HN 0.175 nan 8.250 nan 0.000 0.441 73 V N 1.852 121.793 119.914 0.044 0.000 2.255 73 V HA -0.251 3.869 4.120 0.000 0.000 0.247 73 V C 2.430 178.575 176.094 0.085 0.000 1.051 73 V CA 1.780 64.130 62.300 0.084 0.000 1.018 73 V CB -0.638 31.266 31.823 0.135 0.000 0.641 73 V HN 0.332 nan 8.190 nan 0.000 0.445 74 L N 0.030 121.265 121.223 0.021 0.000 2.083 74 L HA -0.164 4.176 4.340 0.000 0.000 0.209 74 L C 2.325 179.237 176.870 0.070 0.000 1.083 74 L CA 1.928 56.780 54.840 0.020 0.000 0.752 74 L CB -0.815 41.183 42.059 -0.102 0.000 0.899 74 L HN 0.233 nan 8.230 nan 0.000 0.433 75 K N -0.879 119.572 120.400 0.084 0.000 2.026 75 K HA -0.194 4.127 4.320 0.000 0.000 0.208 75 K C 2.063 178.798 176.600 0.224 0.000 1.048 75 K CA 1.967 58.383 56.287 0.214 0.000 0.929 75 K CB -0.193 32.365 32.500 0.097 0.000 0.713 75 K HN 0.507 nan 8.250 nan 0.000 0.439 76 Q N 0.198 120.076 119.800 0.131 0.000 2.135 76 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 76 Q C 2.110 178.160 176.000 0.083 0.000 0.981 76 Q CA 1.303 57.171 55.803 0.108 0.000 0.856 76 Q CB -0.099 28.688 28.738 0.082 0.000 0.902 76 Q HN 0.252 nan 8.270 nan 0.000 0.425 77 R N 0.126 120.674 120.500 0.081 0.000 2.070 77 R HA -0.102 4.238 4.340 0.000 0.000 0.233 77 R C 2.392 178.690 176.300 -0.003 0.000 1.137 77 R CA 1.525 57.659 56.100 0.056 0.000 0.945 77 R CB -0.668 29.690 30.300 0.097 0.000 0.845 77 R HN 0.109 nan 8.270 nan 0.000 0.430 78 V N 1.855 121.746 119.914 -0.039 0.000 2.332 78 V HA -0.274 3.846 4.120 0.000 0.000 0.248 78 V C 2.671 178.595 176.094 -0.283 0.000 1.055 78 V CA 1.792 63.966 62.300 -0.210 0.000 1.038 78 V CB -0.710 30.884 31.823 -0.381 0.000 0.651 78 V HN 0.348 nan 8.190 nan 0.000 0.450 79 R N 0.687 121.107 120.500 -0.135 0.000 2.088 79 R HA -0.201 4.139 4.340 0.000 0.000 0.232 79 R C 2.003 178.283 176.300 -0.033 0.000 1.136 79 R CA 2.437 58.517 56.100 -0.034 0.000 0.926 79 R CB -0.936 29.460 30.300 0.160 0.000 0.837 79 R HN 0.513 nan 8.270 nan 0.000 0.429 80 D N 0.744 121.142 120.400 -0.003 0.000 2.190 80 D HA -0.188 4.452 4.640 0.000 0.000 0.200 80 D C 2.039 178.322 176.300 -0.028 0.000 0.992 80 D CA 0.940 54.937 54.000 -0.004 0.000 0.854 80 D CB -0.123 40.682 40.800 0.008 0.000 0.936 80 D HN 0.338 nan 8.370 nan 0.000 0.462 81 Q N -0.323 119.444 119.800 -0.055 0.000 2.079 81 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 81 Q C 2.068 178.021 176.000 -0.079 0.000 0.974 81 Q CA 0.787 56.550 55.803 -0.066 0.000 0.840 81 Q CB 0.245 28.932 28.738 -0.084 0.000 0.898 81 Q HN 0.368 nan 8.270 nan 0.000 0.430 82 I N -1.049 119.452 120.570 -0.116 0.000 3.445 82 I HA 0.083 4.253 4.170 0.000 0.000 0.288 82 I C 0.286 176.365 176.117 -0.063 0.000 1.198 82 I CA 0.473 61.709 61.300 -0.108 0.000 1.417 82 I CB 0.063 37.954 38.000 -0.181 0.000 1.205 82 I HN -0.050 nan 8.210 nan 0.000 0.448 83 D N 1.775 122.146 120.400 -0.047 0.000 2.621 83 D HA 0.213 4.853 4.640 0.000 0.000 0.274 83 D C -1.774 174.535 176.300 0.015 0.000 1.215 83 D CA -1.636 52.364 54.000 0.000 0.000 0.810 83 D CB 1.391 42.213 40.800 0.037 0.000 1.248 83 D HN -0.053 nan 8.370 nan 0.000 0.517 84 P HA -0.156 nan 4.420 nan 0.000 0.216 84 P C 0.742 178.055 177.300 0.021 0.000 1.150 84 P CA 0.977 64.084 63.100 0.012 0.000 0.837 84 P CB 0.510 32.213 31.700 0.004 0.000 0.786 85 E N -0.763 119.449 120.200 0.020 0.000 2.511 85 E HA -0.014 4.336 4.350 0.000 0.000 0.196 85 E C 1.105 177.722 176.600 0.028 0.000 1.066 85 E CA -0.152 56.260 56.400 0.021 0.000 0.871 85 E CB -0.201 29.508 29.700 0.016 0.000 0.863 85 E HN 0.207 nan 8.360 nan 0.000 0.520 86 R N 1.468 121.992 120.500 0.041 0.000 2.349 86 R HA 0.076 4.416 4.340 0.000 0.000 0.299 86 R C -0.601 175.730 176.300 0.051 0.000 1.027 86 R CA -0.470 55.661 56.100 0.051 0.000 0.958 86 R CB 0.761 31.109 30.300 0.081 0.000 1.047 86 R HN -0.137 nan 8.270 nan 0.000 0.468 87 D N 3.189 123.612 120.400 0.037 0.000 2.294 87 D HA 0.358 4.998 4.640 0.000 0.000 0.250 87 D C -0.439 175.876 176.300 0.024 0.000 1.058 87 D CA -0.297 53.720 54.000 0.029 0.000 0.950 87 D CB 1.045 41.856 40.800 0.018 0.000 1.158 87 D HN 0.416 nan 8.370 nan 0.000 0.453 88 L N 0.000 121.234 121.223 0.018 0.000 2.949 88 L HA 0.000 4.340 4.340 0.000 0.000 0.249 88 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 88 L CB 0.000 42.063 42.059 0.007 0.000 0.961 88 L HN 0.000 nan 8.230 nan 0.000 0.502