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 3nff_1_H DATA FIRST_RESID 25 DATA SEQUENCE YQPPSDYKQC KHLKSFPVSE LKGDNKELWL MKVPANIDIS QLKSLPLDTD DATA SEQUENCE ATVSTVELGS KNFNVLQNTS TQEGSDNTNL SLLIPSXXKK ETLKVATSKX DATA SEQUENCE XXSVYFDRVF TISETA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 25 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 25 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 25 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 26 Q N 6.852 126.122 119.800 -0.883 0.000 2.321 26 Q HA 0.441 4.780 4.340 -0.002 0.000 0.270 26 Q C -2.613 172.789 176.000 -0.996 0.000 1.032 26 Q CA -1.880 53.503 55.803 -0.701 0.000 0.784 26 Q CB 2.844 31.394 28.738 -0.312 0.000 1.264 26 Q HN 0.518 nan 8.270 nan 0.000 0.448 27 P HA 0.303 nan 4.420 nan 0.000 0.275 27 P C -2.362 174.875 177.300 -0.106 0.000 1.266 27 P CA -1.007 61.936 63.100 -0.261 0.000 0.793 27 P CB -0.388 31.308 31.700 -0.007 0.000 1.074 28 P HA 0.022 nan 4.420 nan 0.000 0.274 28 P C 1.211 178.580 177.300 0.115 0.000 1.264 28 P CA -0.154 63.007 63.100 0.102 0.000 0.795 28 P CB -0.076 31.757 31.700 0.221 0.000 1.064 29 S N -1.333 114.424 115.700 0.094 0.000 2.382 29 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 29 S C 0.840 175.460 174.600 0.032 0.000 1.027 29 S CA 1.671 59.900 58.200 0.048 0.000 0.991 29 S CB -0.692 62.527 63.200 0.031 0.000 0.823 29 S HN 0.413 nan 8.310 nan 0.000 0.469 30 D N -0.671 119.743 120.400 0.023 0.000 2.469 30 D HA 0.292 4.931 4.640 -0.002 0.000 0.215 30 D C -1.112 175.087 176.300 -0.168 0.000 1.154 30 D CA -0.237 53.714 54.000 -0.082 0.000 0.832 30 D CB 0.245 40.970 40.800 -0.125 0.000 1.008 30 D HN 0.399 nan 8.370 nan 0.000 0.506 31 Y N 1.092 121.398 120.300 0.010 0.000 2.367 31 Y HA 0.368 4.917 4.550 -0.002 0.000 0.342 31 Y C 0.469 176.380 175.900 0.018 0.000 0.979 31 Y CA -0.698 57.414 58.100 0.019 0.000 1.161 31 Y CB 0.987 39.466 38.460 0.031 0.000 1.155 31 Y HN -0.376 nan 8.280 nan 0.000 0.503 32 K N 3.167 123.643 120.400 0.127 0.000 2.206 32 K HA 0.218 4.537 4.320 -0.002 0.000 0.264 32 K C -0.548 176.114 176.600 0.102 0.000 0.967 32 K CA -0.700 55.641 56.287 0.089 0.000 0.844 32 K CB 1.017 33.546 32.500 0.048 0.000 1.099 32 K HN 0.636 nan 8.250 nan 0.000 0.441 33 Q N 3.295 123.148 119.800 0.088 0.000 2.308 33 Q HA -0.047 4.292 4.340 -0.002 0.000 0.313 33 Q C -0.887 175.159 176.000 0.077 0.000 1.075 33 Q CA 0.135 55.987 55.803 0.082 0.000 0.995 33 Q CB 0.219 28.996 28.738 0.064 0.000 1.107 33 Q HN 0.679 nan 8.270 nan 0.000 0.380 34 C N 5.963 125.309 119.300 0.076 0.000 2.555 34 C HA 0.108 4.567 4.460 -0.002 0.000 0.385 34 C C 1.337 176.360 174.990 0.055 0.000 1.296 34 C CA -0.308 58.754 59.018 0.073 0.000 1.757 34 C CB -0.272 27.507 27.740 0.066 0.000 2.445 34 C HN 0.957 nan 8.230 nan 0.000 0.571 35 K N 0.490 120.933 120.400 0.072 0.000 2.367 35 K HA 0.114 4.433 4.320 -0.002 0.000 0.198 35 K C 0.759 177.298 176.600 -0.102 0.000 1.132 35 K CA 0.337 56.618 56.287 -0.011 0.000 0.941 35 K CB 0.193 32.695 32.500 0.002 0.000 1.052 35 K HN 0.736 nan 8.250 nan 0.000 0.507 36 H N 1.123 120.207 119.070 0.024 0.000 2.476 36 H HA 0.164 4.719 4.556 -0.002 0.000 0.256 36 H C -0.580 174.763 175.328 0.026 0.000 1.321 36 H CA -0.392 55.669 56.048 0.022 0.000 1.056 36 H CB 0.042 29.816 29.762 0.020 0.000 1.643 36 H HN -0.002 nan 8.280 nan 0.000 0.541 37 L N 1.607 122.888 121.223 0.095 0.000 2.483 37 L HA -0.024 4.315 4.340 -0.002 0.000 0.275 37 L C 0.734 177.650 176.870 0.076 0.000 1.220 37 L CA 0.316 55.202 54.840 0.076 0.000 0.833 37 L CB 0.445 42.534 42.059 0.051 0.000 1.102 37 L HN 0.066 nan 8.230 nan 0.000 0.490 38 K N 1.496 121.943 120.400 0.079 0.000 2.234 38 K HA 0.214 4.533 4.320 -0.002 0.000 0.282 38 K C -0.123 176.534 176.600 0.095 0.000 1.039 38 K CA -0.237 56.098 56.287 0.080 0.000 0.928 38 K CB 1.187 33.733 32.500 0.078 0.000 1.039 38 K HN 0.643 nan 8.250 nan 0.000 0.470 39 S N 3.093 118.841 115.700 0.080 0.000 2.481 39 S HA 0.198 4.667 4.470 -0.002 0.000 0.276 39 S C -0.112 174.564 174.600 0.128 0.000 1.247 39 S CA -0.738 57.519 58.200 0.095 0.000 1.053 39 S CB -0.138 63.098 63.200 0.059 0.000 0.925 39 S HN 0.463 nan 8.310 nan 0.000 0.491 40 F N 5.312 125.265 119.950 0.004 0.000 2.424 40 F HA 0.480 5.006 4.527 -0.002 0.000 0.356 40 F C -2.251 173.546 175.800 -0.005 0.000 1.110 40 F CA -2.198 55.804 58.000 0.002 0.000 1.161 40 F CB 0.724 39.727 39.000 0.005 0.000 1.115 40 F HN 0.432 nan 8.300 nan 0.000 0.507 41 P HA 0.172 nan 4.420 nan 0.000 0.280 41 P C -0.217 177.054 177.300 -0.047 0.000 1.244 41 P CA -0.214 62.829 63.100 -0.095 0.000 0.784 41 P CB 1.575 33.187 31.700 -0.147 0.000 0.913 42 V N 0.976 120.918 119.914 0.047 0.000 3.477 42 V HA -0.033 4.086 4.120 -0.002 0.000 0.297 42 V C 1.937 178.046 176.094 0.026 0.000 1.433 42 V CA 0.910 63.258 62.300 0.079 0.000 1.052 42 V CB -0.181 31.709 31.823 0.113 0.000 0.895 42 V HN 0.623 nan 8.190 nan 0.000 0.438 43 S N 1.963 117.663 115.700 0.000 0.000 2.348 43 S HA -0.184 4.285 4.470 -0.002 0.000 0.219 43 S C 1.684 176.275 174.600 -0.016 0.000 1.033 43 S CA 1.232 59.428 58.200 -0.008 0.000 0.974 43 S CB -0.479 62.713 63.200 -0.013 0.000 0.868 43 S HN 0.793 nan 8.310 nan 0.000 0.459 44 E N 1.237 121.416 120.200 -0.036 0.000 2.516 44 E HA 0.079 4.428 4.350 -0.002 0.000 0.199 44 E C 1.772 178.352 176.600 -0.034 0.000 1.069 44 E CA 0.116 56.488 56.400 -0.046 0.000 0.876 44 E CB -0.325 29.327 29.700 -0.080 0.000 0.843 44 E HN 0.536 nan 8.360 nan 0.000 0.530 45 L N 0.995 122.214 121.223 -0.007 0.000 2.051 45 L HA -0.053 4.286 4.340 -0.002 0.000 0.202 45 L C 2.177 179.068 176.870 0.034 0.000 1.097 45 L CA 1.061 55.918 54.840 0.029 0.000 0.762 45 L CB -0.109 41.991 42.059 0.068 0.000 0.913 45 L HN 0.040 nan 8.230 nan 0.000 0.447 46 K N 0.384 120.799 120.400 0.025 0.000 2.442 46 K HA -0.058 4.261 4.320 -0.002 0.000 0.199 46 K C 0.879 177.493 176.600 0.023 0.000 1.044 46 K CA 0.306 56.605 56.287 0.021 0.000 0.941 46 K CB -0.633 31.873 32.500 0.011 0.000 0.759 46 K HN 0.450 nan 8.250 nan 0.000 0.472 47 G N 1.884 110.696 108.800 0.020 0.000 2.497 47 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.228 47 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.228 47 G C -0.436 174.479 174.900 0.024 0.000 1.190 47 G CA -0.067 45.044 45.100 0.017 0.000 0.857 47 G HN 0.215 nan 8.290 nan 0.000 0.526 48 D N 0.322 120.733 120.400 0.019 0.000 2.344 48 D HA 0.077 4.716 4.640 -0.002 0.000 0.242 48 D C 1.361 177.674 176.300 0.022 0.000 1.159 48 D CA 0.300 54.313 54.000 0.022 0.000 0.859 48 D CB 0.387 41.197 40.800 0.016 0.000 0.925 48 D HN 0.344 nan 8.370 nan 0.000 0.510 49 N N -0.592 118.121 118.700 0.021 0.000 2.297 49 N HA 0.003 4.742 4.740 -0.002 0.000 0.247 49 N C -0.231 175.292 175.510 0.022 0.000 1.138 49 N CA 0.363 53.424 53.050 0.017 0.000 0.813 49 N CB 0.814 39.304 38.487 0.004 0.000 1.496 49 N HN -0.114 nan 8.380 nan 0.000 0.480 50 K N 0.347 120.761 120.400 0.023 0.000 2.267 50 K HA 0.447 4.766 4.320 -0.002 0.000 0.236 50 K C -0.418 176.225 176.600 0.071 0.000 1.030 50 K CA -0.438 55.864 56.287 0.025 0.000 0.930 50 K CB 1.719 34.218 32.500 -0.002 0.000 1.182 50 K HN 0.038 nan 8.250 nan 0.000 0.474 51 E N -0.550 119.707 120.200 0.094 0.000 2.469 51 E HA 0.527 4.876 4.350 -0.002 0.000 0.237 51 E C -1.641 175.095 176.600 0.227 0.000 0.840 51 E CA -0.970 55.550 56.400 0.200 0.000 0.894 51 E CB 1.646 31.556 29.700 0.351 0.000 1.681 51 E HN 0.243 nan 8.360 nan 0.000 0.401 52 L N 1.209 122.673 121.223 0.402 0.000 2.666 52 L HA 0.390 4.729 4.340 -0.002 0.000 0.258 52 L C -2.167 175.166 176.870 0.771 0.000 0.991 52 L CA -0.182 54.932 54.840 0.458 0.000 0.916 52 L CB 0.507 42.721 42.059 0.259 0.000 1.199 52 L HN 0.368 nan 8.230 nan 0.000 0.439 53 W N 4.474 125.995 121.300 0.369 0.000 2.375 53 W HA 0.708 5.367 4.660 -0.002 0.000 0.336 53 W C -0.552 176.089 176.519 0.203 0.000 1.160 53 W CA -0.721 56.798 57.345 0.290 0.000 1.266 53 W CB 1.537 31.121 29.460 0.207 0.000 1.195 53 W HN 0.410 nan 8.180 nan 0.000 0.599 54 L N 2.766 124.029 121.223 0.067 0.000 2.401 54 L HA 0.659 4.998 4.340 -0.002 0.000 0.266 54 L C -1.269 175.600 176.870 -0.001 0.000 0.991 54 L CA -0.949 53.769 54.840 -0.203 0.000 0.818 54 L CB 1.789 43.260 42.059 -0.980 0.000 1.321 54 L HN 0.331 nan 8.230 nan 0.000 0.413 55 M N 4.566 124.181 119.600 0.024 0.000 2.007 55 M HA 0.379 4.858 4.480 -0.002 0.000 0.285 55 M C -0.596 175.704 176.300 0.001 0.000 0.893 55 M CA -0.118 55.210 55.300 0.047 0.000 0.925 55 M CB 1.190 33.832 32.600 0.070 0.000 1.568 55 M HN 0.474 nan 8.290 nan 0.000 0.414 56 K N 3.449 123.839 120.400 -0.018 0.000 2.155 56 K HA 0.378 4.697 4.320 -0.002 0.000 0.240 56 K C -1.205 175.364 176.600 -0.052 0.000 1.193 56 K CA -0.045 56.221 56.287 -0.035 0.000 1.104 56 K CB 0.063 32.537 32.500 -0.044 0.000 1.558 56 K HN 0.481 nan 8.250 nan 0.000 0.313 57 V N 4.427 124.304 119.914 -0.061 0.000 2.612 57 V HA 0.289 4.408 4.120 -0.002 0.000 0.301 57 V C -1.921 174.097 176.094 -0.125 0.000 1.046 57 V CA -1.947 60.283 62.300 -0.117 0.000 0.946 57 V CB 1.245 33.012 31.823 -0.093 0.000 1.003 57 V HN 0.684 nan 8.190 nan 0.000 0.459 58 P HA 0.171 nan 4.420 nan 0.000 0.269 58 P C 0.530 177.783 177.300 -0.079 0.000 1.209 58 P CA -0.123 62.895 63.100 -0.137 0.000 0.776 58 P CB 0.635 32.223 31.700 -0.188 0.000 0.876 59 A N 2.646 125.442 122.820 -0.039 0.000 2.070 59 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 59 A C 1.833 179.418 177.584 0.002 0.000 1.159 59 A CA 1.264 53.294 52.037 -0.012 0.000 0.656 59 A CB -0.983 18.016 19.000 -0.002 0.000 0.800 59 A HN 0.611 nan 8.150 nan 0.000 0.453 60 N N -0.114 118.590 118.700 0.006 0.000 2.192 60 N HA -0.132 4.608 4.740 -0.002 0.000 0.188 60 N C 0.038 175.581 175.510 0.055 0.000 1.013 60 N CA 0.968 54.040 53.050 0.037 0.000 0.863 60 N CB -0.275 38.248 38.487 0.062 0.000 0.990 60 N HN 0.460 nan 8.380 nan 0.000 0.430 61 I N 1.460 122.058 120.570 0.047 0.000 2.416 61 I HA 0.011 4.180 4.170 -0.002 0.000 0.288 61 I C 0.334 176.479 176.117 0.046 0.000 1.051 61 I CA -0.180 61.163 61.300 0.071 0.000 1.375 61 I CB 0.689 38.737 38.000 0.081 0.000 1.407 61 I HN -0.201 nan 8.210 nan 0.000 0.516 62 D N 7.029 127.460 120.400 0.052 0.000 2.422 62 D HA 0.189 4.828 4.640 -0.002 0.000 0.227 62 D C 1.081 177.404 176.300 0.039 0.000 1.190 62 D CA -0.202 53.821 54.000 0.038 0.000 0.905 62 D CB 0.667 41.488 40.800 0.034 0.000 1.034 62 D HN 0.317 nan 8.370 nan 0.000 0.507 63 I N 1.511 122.102 120.570 0.034 0.000 3.176 63 I HA -0.150 4.019 4.170 -0.002 0.000 0.275 63 I C 1.892 178.026 176.117 0.027 0.000 1.298 63 I CA 0.401 61.721 61.300 0.033 0.000 1.445 63 I CB -1.378 36.641 38.000 0.031 0.000 1.075 63 I HN 0.207 nan 8.210 nan 0.000 0.482 64 S N 0.725 116.439 115.700 0.025 0.000 2.377 64 S HA -0.094 4.375 4.470 -0.002 0.000 0.223 64 S C 1.817 176.426 174.600 0.017 0.000 1.030 64 S CA 0.330 58.541 58.200 0.019 0.000 0.970 64 S CB -0.302 62.909 63.200 0.018 0.000 0.830 64 S HN 0.403 nan 8.310 nan 0.000 0.473 65 Q N 0.907 120.719 119.800 0.020 0.000 2.167 65 Q HA 0.190 4.529 4.340 -0.002 0.000 0.202 65 Q C 0.504 176.515 176.000 0.018 0.000 0.970 65 Q CA 0.302 56.115 55.803 0.018 0.000 0.855 65 Q CB -0.511 28.239 28.738 0.021 0.000 0.911 65 Q HN 0.560 nan 8.270 nan 0.000 0.438 66 L N 1.874 123.111 121.223 0.023 0.000 2.559 66 L HA -0.089 4.250 4.340 -0.002 0.000 0.274 66 L C 1.636 178.512 176.870 0.011 0.000 1.205 66 L CA 0.403 55.256 54.840 0.022 0.000 0.907 66 L CB 0.299 42.377 42.059 0.032 0.000 1.153 66 L HN 0.042 nan 8.230 nan 0.000 0.490 67 K N 1.272 121.676 120.400 0.007 0.000 2.276 67 K HA 0.068 4.387 4.320 -0.002 0.000 0.198 67 K C 0.179 176.776 176.600 -0.006 0.000 1.052 67 K CA 0.519 56.805 56.287 -0.001 0.000 0.984 67 K CB 0.522 33.021 32.500 -0.001 0.000 0.836 67 K HN 0.747 nan 8.250 nan 0.000 0.490 68 S N -0.687 115.012 115.700 -0.001 0.000 2.537 68 S HA 0.387 4.856 4.470 -0.002 0.000 0.270 68 S C -0.903 173.701 174.600 0.006 0.000 1.142 68 S CA -0.977 57.220 58.200 -0.004 0.000 0.870 68 S CB 1.562 64.759 63.200 -0.004 0.000 1.112 68 S HN 0.091 nan 8.310 nan 0.000 0.466 69 L N 1.860 123.084 121.223 0.001 0.000 2.679 69 L HA 0.429 4.768 4.340 -0.002 0.000 0.238 69 L C -2.554 174.328 176.870 0.020 0.000 1.330 69 L CA -1.679 53.169 54.840 0.014 0.000 0.935 69 L CB 0.977 43.043 42.059 0.011 0.000 1.243 69 L HN 0.553 nan 8.230 nan 0.000 0.484 70 P HA 0.309 nan 4.420 nan 0.000 0.273 70 P C -0.840 176.481 177.300 0.035 0.000 1.428 70 P CA 0.080 63.198 63.100 0.030 0.000 0.995 70 P CB 0.420 32.133 31.700 0.022 0.000 1.286 71 L N 1.065 122.315 121.223 0.044 0.000 2.235 71 L HA 0.588 4.927 4.340 -0.002 0.000 0.260 71 L C 0.175 177.089 176.870 0.075 0.000 1.025 71 L CA -0.978 53.881 54.840 0.033 0.000 0.836 71 L CB 1.020 43.039 42.059 -0.066 0.000 1.395 71 L HN -0.031 nan 8.230 nan 0.000 0.443 72 D N -0.179 120.274 120.400 0.089 0.000 2.359 72 D HA 0.205 4.844 4.640 -0.002 0.000 0.230 72 D C 0.797 177.192 176.300 0.158 0.000 1.118 72 D CA -0.011 54.055 54.000 0.109 0.000 0.844 72 D CB 1.543 42.394 40.800 0.086 0.000 1.059 72 D HN 0.656 nan 8.370 nan 0.000 0.493 73 T N -0.732 113.918 114.554 0.160 0.000 3.113 73 T HA -0.007 4.342 4.350 -0.002 0.000 0.256 73 T C 0.748 175.496 174.700 0.080 0.000 1.131 73 T CA 0.215 62.413 62.100 0.164 0.000 1.074 73 T CB 0.108 69.108 68.868 0.220 0.000 0.944 73 T HN 0.129 nan 8.240 nan 0.000 0.516 74 D N 0.712 121.151 120.400 0.065 0.000 2.720 74 D HA 0.606 5.245 4.640 -0.002 0.000 0.285 74 D C -0.359 175.952 176.300 0.018 0.000 1.359 74 D CA -0.200 53.818 54.000 0.031 0.000 0.818 74 D CB 0.587 41.408 40.800 0.035 0.000 1.108 74 D HN 0.554 nan 8.370 nan 0.000 0.474 75 A N -1.154 121.677 122.820 0.018 0.000 2.515 75 A HA 0.526 4.845 4.320 -0.002 0.000 0.298 75 A C 1.016 178.595 177.584 -0.009 0.000 1.059 75 A CA -0.563 51.480 52.037 0.010 0.000 0.698 75 A CB 1.452 20.469 19.000 0.028 0.000 1.289 75 A HN 0.067 nan 8.150 nan 0.000 0.404 76 T N 0.179 114.721 114.554 -0.021 0.000 2.735 76 T HA 0.094 4.443 4.350 -0.002 0.000 0.256 76 T C 0.578 175.266 174.700 -0.020 0.000 1.042 76 T CA 1.788 63.865 62.100 -0.040 0.000 1.147 76 T CB -0.161 68.683 68.868 -0.040 0.000 0.865 76 T HN 0.583 nan 8.240 nan 0.000 0.421 77 V N 2.502 122.417 119.914 0.001 0.000 2.409 77 V HA 0.703 4.822 4.120 -0.002 0.000 0.291 77 V C -0.358 175.754 176.094 0.031 0.000 1.020 77 V CA -0.803 61.506 62.300 0.015 0.000 0.848 77 V CB 1.285 33.114 31.823 0.010 0.000 0.990 77 V HN 0.564 nan 8.190 nan 0.000 0.430 78 S N 2.424 118.154 115.700 0.049 0.000 2.752 78 S HA 0.819 5.288 4.470 -0.002 0.000 0.284 78 S C -0.519 174.120 174.600 0.064 0.000 1.189 78 S CA -0.703 57.529 58.200 0.054 0.000 0.835 78 S CB 2.198 65.435 63.200 0.062 0.000 1.192 78 S HN 0.816 nan 8.310 nan 0.000 0.506 79 T N -1.034 113.556 114.554 0.059 0.000 2.809 79 T HA 0.677 5.026 4.350 -0.002 0.000 0.284 79 T C -0.795 173.942 174.700 0.062 0.000 0.992 79 T CA -0.677 61.461 62.100 0.062 0.000 0.957 79 T CB 1.274 70.166 68.868 0.040 0.000 0.942 79 T HN 0.778 nan 8.240 nan 0.000 0.439 80 V N 2.413 122.380 119.914 0.089 0.000 2.481 80 V HA 0.440 4.559 4.120 -0.002 0.000 0.286 80 V C -0.069 176.052 176.094 0.045 0.000 1.042 80 V CA -0.632 61.716 62.300 0.081 0.000 0.928 80 V CB 1.299 33.187 31.823 0.110 0.000 0.986 80 V HN 0.997 nan 8.190 nan 0.000 0.462 81 E N 6.569 126.778 120.200 0.015 0.000 2.063 81 E HA 0.321 4.670 4.350 -0.002 0.000 0.265 81 E C -1.396 175.196 176.600 -0.013 0.000 0.919 81 E CA -0.394 55.989 56.400 -0.027 0.000 0.756 81 E CB 0.933 30.618 29.700 -0.024 0.000 1.120 81 E HN 0.635 nan 8.360 nan 0.000 0.414 82 L N 4.405 125.610 121.223 -0.030 0.000 2.313 82 L HA 0.355 4.694 4.340 -0.002 0.000 0.273 82 L C 1.135 177.989 176.870 -0.026 0.000 1.028 82 L CA -0.176 54.672 54.840 0.013 0.000 0.871 82 L CB 1.071 43.200 42.059 0.116 0.000 1.242 82 L HN 0.891 nan 8.230 nan 0.000 0.434 83 G N 2.811 111.599 108.800 -0.020 0.000 5.356 83 G HA2 -0.398 3.562 3.960 -0.002 0.000 0.309 83 G HA3 -0.398 3.562 3.960 -0.002 0.000 0.309 83 G C 0.738 175.612 174.900 -0.044 0.000 1.451 83 G CA 0.727 45.812 45.100 -0.025 0.000 0.978 83 G HN 0.742 nan 8.290 nan 0.000 0.771 84 S N -0.546 115.110 115.700 -0.072 0.000 2.820 84 S HA 0.438 4.907 4.470 -0.002 0.000 0.265 84 S C 0.212 174.728 174.600 -0.140 0.000 1.043 84 S CA 0.714 58.864 58.200 -0.082 0.000 1.245 84 S CB 0.656 63.821 63.200 -0.059 0.000 1.187 84 S HN 0.735 nan 8.310 nan 0.000 0.673 85 K N 2.356 122.621 120.400 -0.225 0.000 2.240 85 K HA 0.450 4.769 4.320 -0.002 0.000 0.271 85 K C -1.064 175.214 176.600 -0.537 0.000 1.018 85 K CA -0.476 55.544 56.287 -0.444 0.000 0.874 85 K CB 0.663 32.781 32.500 -0.637 0.000 1.098 85 K HN 0.035 nan 8.250 nan 0.000 0.458 86 N N 3.653 122.093 118.700 -0.432 0.000 2.645 86 N HA 0.198 4.937 4.740 -0.002 0.000 0.233 86 N C -1.185 174.201 175.510 -0.206 0.000 1.058 86 N CA -0.156 52.743 53.050 -0.252 0.000 0.942 86 N CB 0.256 38.671 38.487 -0.120 0.000 1.210 86 N HN 0.314 nan 8.380 nan 0.000 0.512 87 F N 0.559 120.514 119.950 0.008 0.000 2.379 87 F HA 0.304 4.832 4.527 0.001 0.000 0.332 87 F C 1.286 177.094 175.800 0.014 0.000 1.096 87 F CA -0.852 57.154 58.000 0.011 0.000 1.105 87 F CB 0.708 39.715 39.000 0.011 0.000 1.189 87 F HN 0.133 nan 8.300 nan 0.000 0.515 88 N N 2.090 120.934 118.700 0.239 0.000 2.406 88 N HA 0.187 4.926 4.740 -0.002 0.000 0.251 88 N C -0.960 174.615 175.510 0.108 0.000 1.069 88 N CA -0.114 53.015 53.050 0.131 0.000 0.947 88 N CB 1.337 39.880 38.487 0.093 0.000 1.111 88 N HN 0.200 nan 8.380 nan 0.000 0.497 89 V N 3.321 123.299 119.914 0.106 0.000 2.488 89 V HA 0.202 4.321 4.120 -0.002 0.000 0.277 89 V C 0.275 176.428 176.094 0.098 0.000 1.046 89 V CA -0.561 61.810 62.300 0.119 0.000 0.986 89 V CB 0.814 32.719 31.823 0.137 0.000 0.989 89 V HN 0.409 nan 8.190 nan 0.000 0.475 90 L N 4.850 126.128 121.223 0.091 0.000 2.404 90 L HA 0.512 4.851 4.340 -0.002 0.000 0.272 90 L C -0.372 176.470 176.870 -0.048 0.000 0.980 90 L CA -0.236 54.614 54.840 0.017 0.000 0.836 90 L CB 1.787 43.840 42.059 -0.010 0.000 1.238 90 L HN 0.740 nan 8.230 nan 0.000 0.408 91 Q N 2.679 122.384 119.800 -0.159 0.000 2.295 91 Q HA 0.243 4.582 4.340 -0.002 0.000 0.259 91 Q C 0.259 176.060 176.000 -0.333 0.000 0.976 91 Q CA -0.101 55.423 55.803 -0.465 0.000 0.923 91 Q CB 0.946 29.395 28.738 -0.482 0.000 1.185 91 Q HN 0.757 nan 8.270 nan 0.000 0.410 92 N N 1.159 119.636 118.700 -0.371 0.000 2.290 92 N HA -0.108 4.631 4.740 -0.002 0.000 0.179 92 N C 1.364 176.746 175.510 -0.214 0.000 1.016 92 N CA 1.136 54.044 53.050 -0.236 0.000 0.871 92 N CB -0.189 38.172 38.487 -0.209 0.000 0.987 92 N HN 0.516 nan 8.380 nan 0.000 0.431 93 T N -0.217 114.170 114.554 -0.279 0.000 2.857 93 T HA 0.031 4.380 4.350 -0.002 0.000 0.266 93 T C 1.478 176.075 174.700 -0.171 0.000 1.048 93 T CA 1.076 63.051 62.100 -0.208 0.000 1.139 93 T CB -0.238 68.492 68.868 -0.231 0.000 0.874 93 T HN 0.100 nan 8.240 nan 0.000 0.455 94 S N 1.440 117.015 115.700 -0.208 0.000 2.603 94 S HA 0.095 4.564 4.470 -0.002 0.000 0.220 94 S C 0.813 175.347 174.600 -0.110 0.000 0.967 94 S CA 0.336 58.447 58.200 -0.147 0.000 0.920 94 S CB -0.137 62.969 63.200 -0.158 0.000 0.773 94 S HN 0.811 nan 8.310 nan 0.000 0.529 95 T N -0.468 114.017 114.554 -0.114 0.000 2.749 95 T HA 0.363 4.712 4.350 -0.002 0.000 0.287 95 T C 0.275 174.930 174.700 -0.074 0.000 0.970 95 T CA -0.704 61.345 62.100 -0.084 0.000 0.980 95 T CB 1.537 70.353 68.868 -0.086 0.000 0.924 95 T HN 0.123 nan 8.240 nan 0.000 0.456 96 Q N 1.651 121.417 119.800 -0.057 0.000 2.444 96 Q HA 0.037 4.376 4.340 -0.002 0.000 0.206 96 Q C 1.400 177.373 176.000 -0.045 0.000 0.948 96 Q CA 0.684 56.458 55.803 -0.049 0.000 0.946 96 Q CB 0.061 28.775 28.738 -0.039 0.000 1.027 96 Q HN 0.900 nan 8.270 nan 0.000 0.513 97 E N -0.853 119.318 120.200 -0.047 0.000 2.021 97 E HA -0.036 4.313 4.350 -0.002 0.000 0.189 97 E C 0.873 177.446 176.600 -0.044 0.000 0.980 97 E CA 1.147 57.522 56.400 -0.042 0.000 0.803 97 E CB 0.038 29.714 29.700 -0.040 0.000 0.766 97 E HN 0.341 nan 8.360 nan 0.000 0.449 98 G N -0.050 108.718 108.800 -0.053 0.000 4.291 98 G HA2 0.095 4.054 3.960 -0.002 0.000 0.304 98 G HA3 0.095 4.054 3.960 -0.002 0.000 0.304 98 G C 0.664 175.528 174.900 -0.060 0.000 1.264 98 G CA -0.288 44.780 45.100 -0.053 0.000 1.039 98 G HN 0.027 nan 8.290 nan 0.000 0.578 99 S N 0.333 115.999 115.700 -0.057 0.000 2.372 99 S HA -0.172 4.297 4.470 -0.002 0.000 0.227 99 S C 1.063 175.633 174.600 -0.050 0.000 1.044 99 S CA 1.754 59.919 58.200 -0.057 0.000 1.050 99 S CB -0.049 63.122 63.200 -0.049 0.000 0.901 99 S HN 0.726 nan 8.310 nan 0.000 0.447 100 D N 0.291 120.662 120.400 -0.048 0.000 2.278 100 D HA 0.264 4.903 4.640 -0.002 0.000 0.245 100 D C -1.048 175.227 176.300 -0.041 0.000 1.052 100 D CA -0.582 53.386 54.000 -0.052 0.000 0.834 100 D CB 0.609 41.364 40.800 -0.076 0.000 1.194 100 D HN -0.031 nan 8.370 nan 0.000 0.481 101 N N 2.897 121.588 118.700 -0.015 0.000 2.851 101 N HA 0.142 4.881 4.740 -0.002 0.000 0.248 101 N C -0.021 175.492 175.510 0.006 0.000 1.221 101 N CA -0.143 52.929 53.050 0.037 0.000 0.847 101 N CB 1.598 40.167 38.487 0.136 0.000 1.150 101 N HN 0.560 nan 8.380 nan 0.000 0.507 102 T N -2.883 111.600 114.554 -0.118 0.000 3.044 102 T HA -0.025 4.324 4.350 -0.002 0.000 0.250 102 T C 1.504 176.220 174.700 0.026 0.000 1.081 102 T CA -0.021 61.908 62.100 -0.286 0.000 1.040 102 T CB 0.251 68.881 68.868 -0.398 0.000 0.962 102 T HN 0.250 nan 8.240 nan 0.000 0.506 103 N N 2.547 121.275 118.700 0.045 0.000 2.058 103 N HA -0.049 4.690 4.740 -0.002 0.000 0.191 103 N C 0.557 176.135 175.510 0.113 0.000 1.037 103 N CA 0.680 53.770 53.050 0.066 0.000 0.848 103 N CB -0.673 37.838 38.487 0.040 0.000 1.021 103 N HN 0.379 nan 8.380 nan 0.000 0.422 104 L N 1.779 123.095 121.223 0.156 0.000 2.290 104 L HA 0.244 4.583 4.340 -0.002 0.000 0.284 104 L C 0.311 177.276 176.870 0.157 0.000 1.078 104 L CA -0.526 54.416 54.840 0.172 0.000 0.815 104 L CB 1.354 43.555 42.059 0.236 0.000 1.162 104 L HN 0.222 nan 8.230 nan 0.000 0.435 105 S N 3.460 119.189 115.700 0.048 0.000 2.566 105 S HA 0.744 5.213 4.470 -0.002 0.000 0.298 105 S C -0.829 173.690 174.600 -0.135 0.000 1.083 105 S CA -0.918 57.230 58.200 -0.086 0.000 0.978 105 S CB 2.082 65.230 63.200 -0.088 0.000 1.073 105 S HN 0.456 nan 8.310 nan 0.000 0.491 106 L N 2.303 123.378 121.223 -0.246 0.000 2.309 106 L HA 0.626 4.965 4.340 -0.002 0.000 0.282 106 L C -1.086 175.646 176.870 -0.231 0.000 1.036 106 L CA -0.748 53.930 54.840 -0.270 0.000 0.806 106 L CB 1.007 42.829 42.059 -0.396 0.000 1.220 106 L HN 0.760 nan 8.230 nan 0.000 0.429 107 L N 5.557 126.652 121.223 -0.213 0.000 2.334 107 L HA 0.643 4.982 4.340 -0.002 0.000 0.272 107 L C -0.967 175.781 176.870 -0.204 0.000 1.020 107 L CA -0.918 53.821 54.840 -0.169 0.000 0.812 107 L CB 1.826 43.813 42.059 -0.121 0.000 1.264 107 L HN 0.598 nan 8.230 nan 0.000 0.439 108 I N 0.288 120.780 120.570 -0.130 0.000 2.710 108 I HA 0.491 4.660 4.170 -0.002 0.000 0.290 108 I C -2.916 173.182 176.117 -0.032 0.000 1.318 108 I CA -2.014 59.238 61.300 -0.081 0.000 1.045 108 I CB 1.769 39.745 38.000 -0.040 0.000 1.307 108 I HN 0.180 nan 8.210 nan 0.000 0.424 109 P HA 0.465 nan 4.420 nan 0.000 0.282 109 P C -0.712 176.592 177.300 0.008 0.000 1.249 109 P CA -0.270 62.829 63.100 -0.003 0.000 0.806 109 P CB 1.514 33.215 31.700 0.002 0.000 0.984 114 K N 1.436 121.823 120.400 -0.022 0.000 2.404 114 K HA -0.033 4.286 4.320 -0.002 0.000 0.194 114 K C 0.799 177.395 176.600 -0.007 0.000 1.023 114 K CA 0.758 57.040 56.287 -0.008 0.000 1.094 114 K CB 0.437 32.943 32.500 0.009 0.000 0.841 114 K HN 0.757 nan 8.250 nan 0.000 0.523 115 E N 0.826 121.014 120.200 -0.021 0.000 2.498 115 E HA -0.033 4.316 4.350 -0.002 0.000 0.203 115 E C 0.254 176.848 176.600 -0.011 0.000 1.013 115 E CA 0.253 56.645 56.400 -0.013 0.000 0.927 115 E CB 0.392 30.076 29.700 -0.027 0.000 1.012 115 E HN 0.013 nan 8.360 nan 0.000 0.482 116 T N 0.252 114.798 114.554 -0.014 0.000 3.218 116 T HA 0.366 4.715 4.350 -0.002 0.000 0.236 116 T C 0.316 175.003 174.700 -0.021 0.000 1.005 116 T CA -0.602 61.489 62.100 -0.016 0.000 1.055 116 T CB -0.682 68.177 68.868 -0.016 0.000 1.136 116 T HN 0.046 nan 8.240 nan 0.000 0.577 117 L N 1.571 122.780 121.223 -0.024 0.000 2.559 117 L HA 0.231 4.570 4.340 -0.002 0.000 0.282 117 L C 0.686 177.528 176.870 -0.047 0.000 1.232 117 L CA 0.648 55.465 54.840 -0.037 0.000 0.885 117 L CB 0.205 42.239 42.059 -0.042 0.000 1.131 117 L HN 0.378 nan 8.230 nan 0.000 0.498 118 K N 1.622 121.988 120.400 -0.056 0.000 2.502 118 K HA 0.390 4.709 4.320 -0.002 0.000 0.257 118 K C -1.296 175.254 176.600 -0.083 0.000 0.938 118 K CA -0.966 55.284 56.287 -0.061 0.000 0.819 118 K CB 2.550 35.021 32.500 -0.047 0.000 1.333 118 K HN 0.122 nan 8.250 nan 0.000 0.434 119 V N 2.923 122.782 119.914 -0.093 0.000 2.475 119 V HA -0.048 4.071 4.120 -0.002 0.000 0.292 119 V C 0.483 176.502 176.094 -0.126 0.000 1.003 119 V CA 0.142 62.368 62.300 -0.124 0.000 1.120 119 V CB 0.308 32.053 31.823 -0.129 0.000 0.937 119 V HN 0.893 nan 8.190 nan 0.000 0.476 120 A N 5.396 128.128 122.820 -0.146 0.000 2.587 120 A HA 0.340 4.659 4.320 -0.002 0.000 0.235 120 A C 0.815 178.328 177.584 -0.117 0.000 1.044 120 A CA 0.676 52.643 52.037 -0.116 0.000 0.754 120 A CB -0.138 18.786 19.000 -0.127 0.000 0.968 120 A HN 1.076 nan 8.150 nan 0.000 0.509 121 T N -0.337 114.173 114.554 -0.074 0.000 2.823 121 T HA 0.629 4.978 4.350 -0.002 0.000 0.279 121 T C 0.678 175.349 174.700 -0.048 0.000 0.998 121 T CA 0.024 62.084 62.100 -0.066 0.000 0.994 121 T CB 1.666 70.508 68.868 -0.044 0.000 0.960 121 T HN 1.358 nan 8.240 nan 0.000 0.448 122 S N 2.111 117.782 115.700 -0.049 0.000 3.325 122 S HA 0.415 4.884 4.470 -0.002 0.000 0.254 122 S C 0.262 174.853 174.600 -0.015 0.000 1.084 122 S CA -0.469 57.715 58.200 -0.027 0.000 0.786 122 S CB 0.184 63.366 63.200 -0.030 0.000 0.849 122 S HN 0.706 nan 8.310 nan 0.000 0.483 128 V N 3.744 123.380 119.914 -0.463 0.000 2.384 128 V HA 0.610 4.729 4.120 -0.002 0.000 0.287 128 V C -0.949 174.814 176.094 -0.552 0.000 1.020 128 V CA -0.458 61.610 62.300 -0.388 0.000 0.850 128 V CB 0.533 32.222 31.823 -0.224 0.000 0.987 128 V HN 0.794 nan 8.190 nan 0.000 0.436 129 Y N 2.938 123.175 120.300 -0.105 0.000 2.496 129 Y HA 0.649 5.198 4.550 -0.002 0.000 0.331 129 Y C 0.104 175.962 175.900 -0.071 0.000 1.140 129 Y CA -1.252 56.796 58.100 -0.087 0.000 1.166 129 Y CB 1.049 39.502 38.460 -0.012 0.000 1.249 129 Y HN 0.474 nan 8.280 nan 0.000 0.479 130 F N 1.368 121.434 119.950 0.193 0.000 2.444 130 F HA 0.081 4.608 4.527 -0.001 0.000 0.331 130 F C 0.959 176.816 175.800 0.096 0.000 1.167 130 F CA 0.342 58.417 58.000 0.125 0.000 1.262 130 F CB 0.542 39.596 39.000 0.090 0.000 1.196 130 F HN 0.573 nan 8.300 nan 0.000 0.583 131 D N 0.361 120.974 120.400 0.355 0.000 3.094 131 D HA 0.132 4.771 4.640 -0.002 0.000 0.267 131 D C 0.228 176.555 176.300 0.045 0.000 1.542 131 D CA 0.391 54.502 54.000 0.185 0.000 1.157 131 D CB 0.133 41.060 40.800 0.213 0.000 1.098 131 D HN 0.323 nan 8.370 nan 0.000 0.340 132 R N 0.871 121.355 120.500 -0.027 0.000 2.312 132 R HA 0.601 4.940 4.340 -0.002 0.000 0.311 132 R C -0.755 175.341 176.300 -0.341 0.000 1.004 132 R CA -0.413 55.482 56.100 -0.343 0.000 0.902 132 R CB 2.217 32.156 30.300 -0.602 0.000 1.073 132 R HN -0.057 nan 8.270 nan 0.000 0.457 133 V N 3.937 123.538 119.914 -0.523 0.000 2.760 133 V HA 0.548 4.667 4.120 -0.002 0.000 0.309 133 V C -0.868 174.921 176.094 -0.509 0.000 1.077 133 V CA -0.848 61.222 62.300 -0.383 0.000 0.910 133 V CB 1.653 33.276 31.823 -0.333 0.000 1.008 133 V HN 0.588 nan 8.190 nan 0.000 0.424 134 F N 0.664 120.479 119.950 -0.225 0.000 2.588 134 F HA 0.755 5.281 4.527 -0.002 0.000 0.314 134 F C 0.225 175.948 175.800 -0.128 0.000 1.069 134 F CA -0.629 57.269 58.000 -0.170 0.000 0.931 134 F CB 2.811 41.712 39.000 -0.166 0.000 1.260 134 F HN 0.328 nan 8.300 nan 0.000 0.465 135 T N 3.440 118.049 114.554 0.092 0.000 2.881 135 T HA 0.601 4.950 4.350 -0.002 0.000 0.291 135 T C -0.722 173.988 174.700 0.017 0.000 0.990 135 T CA -0.472 61.637 62.100 0.016 0.000 0.976 135 T CB 0.830 69.683 68.868 -0.025 0.000 0.970 135 T HN 0.350 nan 8.240 nan 0.000 0.438 136 I N 2.525 123.068 120.570 -0.045 0.000 2.339 136 I HA 0.575 4.744 4.170 -0.002 0.000 0.290 136 I C 0.482 176.481 176.117 -0.196 0.000 0.994 136 I CA -0.808 60.442 61.300 -0.083 0.000 1.191 136 I CB 1.414 39.365 38.000 -0.082 0.000 1.343 136 I HN 0.550 nan 8.210 nan 0.000 0.458 137 S N 3.940 119.601 115.700 -0.066 0.000 2.664 137 S HA 0.548 5.017 4.470 -0.002 0.000 0.304 137 S C -0.231 174.472 174.600 0.172 0.000 1.099 137 S CA -0.964 57.220 58.200 -0.026 0.000 1.003 137 S CB 2.386 65.595 63.200 0.016 0.000 1.092 137 S HN 0.574 nan 8.310 nan 0.000 0.525 138 E N 0.788 121.111 120.200 0.205 0.000 3.218 138 E HA 0.187 4.536 4.350 -0.002 0.000 0.265 138 E C 0.645 177.347 176.600 0.170 0.000 1.393 138 E CA 0.078 56.678 56.400 0.334 0.000 1.160 138 E CB 0.298 30.134 29.700 0.227 0.000 1.272 138 E HN 0.855 nan 8.360 nan 0.000 0.720 139 T N -0.848 113.773 114.554 0.111 0.000 3.565 139 T HA 0.426 4.775 4.350 -0.002 0.000 0.248 139 T C 0.708 175.435 174.700 0.046 0.000 1.033 139 T CA 0.170 62.308 62.100 0.063 0.000 0.952 139 T CB -0.757 68.133 68.868 0.038 0.000 1.072 139 T HN 0.641 nan 8.240 nan 0.000 0.609 140 A N 0.000 122.849 122.820 0.048 0.000 2.254 140 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 140 A CA 0.000 52.057 52.037 0.033 0.000 0.836 140 A CB 0.000 19.016 19.000 0.026 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486