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 3jvn_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVIRRAKEID LYCLNSLXYK LHDEHHQQCP DXXXXXXXXX XEKSIARYLD DATA SEQUENCE DPECXVYVAE XDDVIIGFIT GHFCELISTV SKLVXXATID ELYIEKEYRR DATA SEQUENCE EGVAEQLXXR IEQELKDYGV KEIFVEVWXX NKGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.301 177.300 0.001 0.000 1.155 3 P CA 0.000 63.103 63.100 0.006 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 4 V N 3.015 122.929 119.914 0.000 0.000 2.408 4 V HA 0.282 4.406 4.120 0.006 0.000 0.267 4 V C 0.374 176.475 176.094 0.012 0.000 1.047 4 V CA -0.211 62.093 62.300 0.006 0.000 0.937 4 V CB 0.473 32.302 31.823 0.011 0.000 0.999 4 V HN 0.403 nan 8.190 nan 0.000 0.472 5 I N 6.913 127.488 120.570 0.009 0.000 2.365 5 I HA 0.595 4.768 4.170 0.006 0.000 0.291 5 I C 0.463 176.608 176.117 0.047 0.000 1.004 5 I CA 0.233 61.545 61.300 0.019 0.000 1.311 5 I CB 0.946 38.932 38.000 -0.024 0.000 1.401 5 I HN 0.759 nan 8.210 nan 0.000 0.491 6 R N 4.441 125.010 120.500 0.114 0.000 2.734 6 R HA 0.697 5.041 4.340 0.006 0.000 0.271 6 R C -1.017 175.468 176.300 0.308 0.000 1.021 6 R CA -1.307 54.893 56.100 0.168 0.000 0.893 6 R CB 1.084 31.445 30.300 0.102 0.000 1.244 6 R HN 0.531 nan 8.270 nan 0.000 0.464 7 R N 1.030 121.715 120.500 0.308 0.000 2.491 7 R HA 0.543 4.887 4.340 0.006 0.000 0.283 7 R C -0.127 176.204 176.300 0.052 0.000 1.072 7 R CA -0.137 56.065 56.100 0.170 0.000 1.048 7 R CB 0.775 31.140 30.300 0.109 0.000 0.983 7 R HN 0.677 nan 8.270 nan 0.000 0.450 8 A N 3.360 126.165 122.820 -0.025 0.000 2.409 8 A HA 0.243 4.566 4.320 0.006 0.000 0.246 8 A C -0.279 177.295 177.584 -0.017 0.000 1.099 8 A CA -0.073 51.955 52.037 -0.015 0.000 0.789 8 A CB 0.335 19.310 19.000 -0.041 0.000 1.053 8 A HN 0.860 nan 8.150 nan 0.000 0.503 9 K N -1.039 119.354 120.400 -0.012 0.000 2.466 9 K HA 0.251 4.575 4.320 0.006 0.000 0.260 9 K C 0.464 177.057 176.600 -0.011 0.000 1.011 9 K CA -0.677 55.606 56.287 -0.007 0.000 0.871 9 K CB 1.729 34.230 32.500 0.003 0.000 1.404 9 K HN 0.796 nan 8.250 nan 0.000 0.450 10 E N 1.157 121.352 120.200 -0.007 0.000 2.267 10 E HA -0.183 4.171 4.350 0.006 0.000 0.197 10 E C 1.424 178.024 176.600 -0.001 0.000 0.998 10 E CA 1.355 57.752 56.400 -0.006 0.000 0.830 10 E CB -0.153 29.545 29.700 -0.003 0.000 0.751 10 E HN 0.538 nan 8.360 nan 0.000 0.491 11 I N -1.870 118.699 120.570 -0.001 0.000 3.001 11 I HA -0.065 4.109 4.170 0.006 0.000 0.268 11 I C 0.906 177.029 176.117 0.009 0.000 1.267 11 I CA 0.992 62.292 61.300 0.001 0.000 1.472 11 I CB 0.161 38.159 38.000 -0.004 0.000 1.089 11 I HN -0.139 nan 8.210 nan 0.000 0.468 12 D N 0.900 121.300 120.400 0.000 0.000 2.379 12 D HA 0.159 4.803 4.640 0.006 0.000 0.208 12 D C 2.155 178.440 176.300 -0.025 0.000 1.065 12 D CA 0.259 54.255 54.000 -0.007 0.000 0.848 12 D CB 0.373 41.157 40.800 -0.026 0.000 0.949 12 D HN 0.405 nan 8.370 nan 0.000 0.509 13 L N 0.340 121.552 121.223 -0.019 0.000 2.089 13 L HA -0.255 4.089 4.340 0.006 0.000 0.213 13 L C 2.443 179.287 176.870 -0.044 0.000 1.079 13 L CA 1.364 56.176 54.840 -0.047 0.000 0.758 13 L CB -0.494 41.552 42.059 -0.021 0.000 0.891 13 L HN 0.085 nan 8.230 nan 0.000 0.433 14 Y N 0.089 120.336 120.300 -0.087 0.000 2.145 14 Y HA -0.311 4.243 4.550 0.006 0.000 0.286 14 Y C 2.779 178.620 175.900 -0.098 0.000 1.145 14 Y CA 1.871 59.921 58.100 -0.083 0.000 1.148 14 Y CB -0.364 38.058 38.460 -0.062 0.000 0.981 14 Y HN 0.213 nan 8.280 nan 0.000 0.507 15 C N 0.131 119.464 119.300 0.055 0.000 2.432 15 C HA -0.187 4.277 4.460 0.006 0.000 0.277 15 C C 2.752 177.643 174.990 -0.166 0.000 1.249 15 C CA 1.033 60.036 59.018 -0.025 0.000 1.725 15 C CB -1.569 26.172 27.740 0.002 0.000 2.028 15 C HN 0.566 nan 8.230 nan 0.000 0.477 16 L N 1.433 122.519 121.223 -0.228 0.000 2.043 16 L HA -0.193 4.151 4.340 0.006 0.000 0.212 16 L C 2.445 179.080 176.870 -0.391 0.000 1.075 16 L CA 1.453 56.047 54.840 -0.410 0.000 0.752 16 L CB -0.901 40.902 42.059 -0.426 0.000 0.891 16 L HN 0.426 nan 8.230 nan 0.000 0.432 17 N N -0.415 118.101 118.700 -0.308 0.000 2.094 17 N HA -0.210 4.534 4.740 0.006 0.000 0.191 17 N C 2.117 177.480 175.510 -0.245 0.000 1.023 17 N CA 1.821 54.702 53.050 -0.282 0.000 0.857 17 N CB -0.343 37.954 38.487 -0.316 0.000 1.013 17 N HN 0.241 nan 8.380 nan 0.000 0.426 18 S N 0.123 115.674 115.700 -0.248 0.000 2.355 18 S HA 0.037 4.511 4.470 0.006 0.000 0.222 18 S C 1.078 175.595 174.600 -0.137 0.000 1.031 18 S CA 0.327 58.436 58.200 -0.153 0.000 0.993 18 S CB -0.162 62.957 63.200 -0.134 0.000 0.859 18 S HN 0.137 nan 8.310 nan 0.000 0.453 22 K N 0.769 120.925 120.400 -0.406 0.000 2.063 22 K HA -0.146 4.178 4.320 0.006 0.000 0.208 22 K C 1.655 177.927 176.600 -0.547 0.000 1.048 22 K CA 1.896 57.902 56.287 -0.469 0.000 0.928 22 K CB -0.336 31.897 32.500 -0.444 0.000 0.713 22 K HN 0.310 nan 8.250 nan 0.000 0.442 23 L N 1.049 121.801 121.223 -0.785 0.000 1.970 23 L HA -0.221 4.123 4.340 0.006 0.000 0.212 23 L C 1.941 178.573 176.870 -0.397 0.000 1.071 23 L CA 1.954 56.475 54.840 -0.530 0.000 0.751 23 L CB -0.726 41.031 42.059 -0.504 0.000 0.889 23 L HN 0.258 nan 8.230 nan 0.000 0.432 24 H N -1.609 117.224 119.070 -0.396 0.000 2.422 24 H HA -0.186 4.373 4.556 0.006 0.000 0.298 24 H C 1.833 177.046 175.328 -0.192 0.000 1.098 24 H CA 0.964 56.841 56.048 -0.284 0.000 1.315 24 H CB 0.050 29.690 29.762 -0.204 0.000 1.382 24 H HN 0.546 nan 8.280 nan 0.000 0.523 25 D N 0.714 120.973 120.400 -0.236 0.000 2.084 25 D HA -0.149 4.495 4.640 0.006 0.000 0.194 25 D C 1.865 178.162 176.300 -0.005 0.000 0.990 25 D CA 1.347 55.210 54.000 -0.228 0.000 0.826 25 D CB 0.083 40.596 40.800 -0.479 0.000 0.971 25 D HN 0.414 nan 8.370 nan 0.000 0.453 26 E N -1.270 118.941 120.200 0.018 0.000 2.204 26 E HA -0.213 4.141 4.350 0.006 0.000 0.195 26 E C 1.966 178.704 176.600 0.229 0.000 0.990 26 E CA 0.778 57.254 56.400 0.126 0.000 0.821 26 E CB -0.082 29.720 29.700 0.170 0.000 0.750 26 E HN 0.456 nan 8.360 nan 0.000 0.477 27 H N -0.234 118.889 119.070 0.088 0.000 2.321 27 H HA -0.112 4.447 4.556 0.005 0.000 0.300 27 H C 1.876 177.263 175.328 0.098 0.000 1.087 27 H CA 1.569 57.680 56.048 0.105 0.000 1.319 27 H CB -0.387 29.449 29.762 0.123 0.000 1.379 27 H HN 0.201 nan 8.280 nan 0.000 0.501 28 H N 0.200 119.352 119.070 0.136 0.000 2.559 28 H HA 0.023 4.582 4.556 0.005 0.000 0.273 28 H C 1.541 176.894 175.328 0.042 0.000 1.000 28 H CA 0.823 56.908 56.048 0.060 0.000 1.195 28 H CB 0.280 30.061 29.762 0.032 0.000 1.368 28 H HN 0.400 nan 8.280 nan 0.000 0.592 29 Q N -1.263 118.569 119.800 0.054 0.000 2.396 29 Q HA 0.006 4.350 4.340 0.006 0.000 0.209 29 Q C 1.527 177.521 176.000 -0.010 0.000 0.906 29 Q CA 0.342 56.151 55.803 0.009 0.000 0.927 29 Q CB 0.625 29.395 28.738 0.054 0.000 1.069 29 Q HN 0.448 nan 8.270 nan 0.000 0.523 30 Q N -0.527 119.276 119.800 0.005 0.000 2.159 30 Q HA 0.049 4.393 4.340 0.006 0.000 0.194 30 Q C 0.505 176.479 176.000 -0.044 0.000 0.968 30 Q CA 0.733 56.533 55.803 -0.005 0.000 0.837 30 Q CB 0.577 29.326 28.738 0.018 0.000 0.920 30 Q HN 0.199 nan 8.270 nan 0.000 0.485 31 C N 2.186 121.451 119.300 -0.060 0.000 2.787 31 C HA 0.477 4.941 4.460 0.006 0.000 0.265 31 C C -1.784 173.133 174.990 -0.122 0.000 1.190 31 C CA -2.154 56.818 59.018 -0.077 0.000 1.616 31 C CB -0.324 27.379 27.740 -0.062 0.000 1.732 31 C HN 0.337 nan 8.230 nan 0.000 0.433 32 P HA -0.115 nan 4.420 nan 0.000 0.215 32 P C 0.515 177.687 177.300 -0.212 0.000 1.157 32 P CA 1.762 64.587 63.100 -0.459 0.000 0.874 32 P CB -0.141 31.314 31.700 -0.409 0.000 0.790 45 K N 0.524 120.948 120.400 0.039 0.000 2.258 45 K HA 0.463 4.787 4.320 0.006 0.000 0.284 45 K C -0.611 176.034 176.600 0.074 0.000 1.051 45 K CA -0.135 56.186 56.287 0.057 0.000 0.923 45 K CB 1.374 33.919 32.500 0.076 0.000 1.046 45 K HN 0.456 nan 8.250 nan 0.000 0.474 46 S N 2.645 118.371 115.700 0.044 0.000 2.593 46 S HA -0.142 4.331 4.470 0.006 0.000 0.303 46 S C 1.406 176.037 174.600 0.052 0.000 1.267 46 S CA -0.274 57.943 58.200 0.028 0.000 1.047 46 S CB 0.098 63.306 63.200 0.013 0.000 0.777 46 S HN 0.569 nan 8.310 nan 0.000 0.498 47 I N 5.033 125.594 120.570 -0.014 0.000 2.493 47 I HA 0.065 4.239 4.170 0.006 0.000 0.254 47 I C 2.049 178.174 176.117 0.015 0.000 1.160 47 I CA 1.926 63.196 61.300 -0.050 0.000 1.445 47 I CB -1.102 36.799 38.000 -0.166 0.000 1.086 47 I HN 0.796 nan 8.210 nan 0.000 0.433 48 A N 0.625 123.446 122.820 0.001 0.000 1.840 48 A HA -0.141 4.183 4.320 0.006 0.000 0.214 48 A C 2.489 180.092 177.584 0.030 0.000 1.198 48 A CA 1.453 53.494 52.037 0.005 0.000 0.608 48 A CB -0.654 18.341 19.000 -0.009 0.000 0.839 48 A HN 0.397 nan 8.150 nan 0.000 0.443 49 R N -2.155 118.365 120.500 0.033 0.000 2.105 49 R HA -0.182 4.162 4.340 0.006 0.000 0.239 49 R C 2.114 178.432 176.300 0.030 0.000 1.135 49 R CA 1.783 57.896 56.100 0.022 0.000 0.967 49 R CB -0.530 29.780 30.300 0.016 0.000 0.861 49 R HN 0.686 nan 8.270 nan 0.000 0.442 50 Y N 1.265 121.535 120.300 -0.050 0.000 2.128 50 Y HA -0.229 4.325 4.550 0.007 0.000 0.284 50 Y C 2.127 177.991 175.900 -0.059 0.000 1.154 50 Y CA 1.562 59.629 58.100 -0.056 0.000 1.149 50 Y CB -0.295 38.130 38.460 -0.059 0.000 0.976 50 Y HN 0.016 nan 8.280 nan 0.000 0.505 51 L N -0.122 121.209 121.223 0.180 0.000 2.083 51 L HA -0.221 4.123 4.340 0.006 0.000 0.209 51 L C 1.826 178.695 176.870 -0.003 0.000 1.083 51 L CA 2.258 57.146 54.840 0.080 0.000 0.752 51 L CB -0.401 41.680 42.059 0.037 0.000 0.899 51 L HN 0.278 nan 8.230 nan 0.000 0.433 52 D N -0.369 120.024 120.400 -0.011 0.000 2.317 52 D HA -0.146 4.498 4.640 0.006 0.000 0.211 52 D C 0.724 176.996 176.300 -0.046 0.000 0.966 52 D CA 0.150 54.135 54.000 -0.024 0.000 0.876 52 D CB 0.006 40.798 40.800 -0.014 0.000 0.927 52 D HN 0.258 nan 8.370 nan 0.000 0.519 53 D N 0.145 120.492 120.400 -0.089 0.000 2.417 53 D HA -0.030 4.614 4.640 0.006 0.000 0.250 53 D C -1.347 174.901 176.300 -0.087 0.000 1.166 53 D CA -1.232 52.699 54.000 -0.114 0.000 0.881 53 D CB 1.551 42.219 40.800 -0.220 0.000 1.164 53 D HN 0.142 nan 8.370 nan 0.000 0.467 54 P HA -0.103 nan 4.420 nan 0.000 0.225 54 P C 0.428 177.749 177.300 0.035 0.000 1.148 54 P CA 0.862 63.964 63.100 0.004 0.000 0.779 54 P CB 0.503 32.215 31.700 0.019 0.000 0.780 55 E N -1.299 118.911 120.200 0.016 0.000 2.481 55 E HA 0.100 4.454 4.350 0.006 0.000 0.198 55 E C 0.766 177.342 176.600 -0.040 0.000 1.027 55 E CA -0.051 56.413 56.400 0.108 0.000 0.900 55 E CB -0.310 29.461 29.700 0.117 0.000 0.993 55 E HN 0.270 nan 8.360 nan 0.000 0.482 59 Y N 5.271 125.623 120.300 0.088 0.000 2.446 59 Y HA 0.844 5.398 4.550 0.006 0.000 0.338 59 Y C 0.423 176.382 175.900 0.099 0.000 1.055 59 Y CA -0.414 57.727 58.100 0.068 0.000 1.101 59 Y CB 2.226 40.709 38.460 0.037 0.000 1.221 59 Y HN 0.714 nan 8.280 nan 0.000 0.460 60 V N -0.724 119.334 119.914 0.239 0.000 2.914 60 V HA 0.986 5.109 4.120 0.006 0.000 0.314 60 V C -0.611 175.549 176.094 0.110 0.000 1.084 60 V CA -1.454 60.952 62.300 0.175 0.000 0.963 60 V CB 1.535 33.432 31.823 0.123 0.000 1.025 60 V HN 0.901 nan 8.190 nan 0.000 0.432 61 A N 2.128 124.988 122.820 0.067 0.000 2.258 61 A HA 0.755 5.079 4.320 0.006 0.000 0.316 61 A C -0.175 177.396 177.584 -0.022 0.000 1.279 61 A CA -0.443 51.600 52.037 0.010 0.000 0.876 61 A CB 0.498 19.485 19.000 -0.023 0.000 1.170 61 A HN 0.995 nan 8.150 nan 0.000 0.520 65 D N 0.568 120.968 120.400 0.001 0.000 2.530 65 D HA 0.148 4.791 4.640 0.006 0.000 0.290 65 D C -0.761 175.537 176.300 -0.004 0.000 1.398 65 D CA 0.204 54.204 54.000 0.000 0.000 0.848 65 D CB 2.249 43.052 40.800 0.005 0.000 1.279 65 D HN 0.011 nan 8.370 nan 0.000 0.483 66 V N 1.622 121.527 119.914 -0.015 0.000 2.555 66 V HA 0.478 4.602 4.120 0.006 0.000 0.302 66 V C -0.417 175.647 176.094 -0.050 0.000 1.038 66 V CA -0.637 61.651 62.300 -0.021 0.000 0.887 66 V CB 1.998 33.813 31.823 -0.012 0.000 0.991 66 V HN -0.034 nan 8.190 nan 0.000 0.434 67 I N 7.666 128.221 120.570 -0.025 0.000 2.363 67 I HA 0.168 4.342 4.170 0.006 0.000 0.292 67 I C 0.784 176.879 176.117 -0.037 0.000 1.075 67 I CA 0.019 61.308 61.300 -0.019 0.000 1.333 67 I CB 1.030 39.041 38.000 0.018 0.000 1.415 67 I HN 0.717 nan 8.210 nan 0.000 0.502 68 I N 2.849 123.343 120.570 -0.127 0.000 3.928 68 I HA 0.571 4.745 4.170 0.006 0.000 0.335 68 I C 0.694 176.770 176.117 -0.068 0.000 1.325 68 I CA -0.188 60.987 61.300 -0.208 0.000 1.107 68 I CB -0.061 37.505 38.000 -0.722 0.000 1.014 68 I HN 0.486 nan 8.210 nan 0.000 0.400 69 G N 0.748 109.577 108.800 0.048 0.000 2.387 69 G HA2 0.552 4.516 3.960 0.006 0.000 0.294 69 G HA3 0.552 4.516 3.960 0.006 0.000 0.294 69 G C -1.575 173.455 174.900 0.216 0.000 1.509 69 G CA -0.530 44.624 45.100 0.091 0.000 0.806 69 G HN 0.339 nan 8.290 nan 0.000 0.546 70 F N -0.842 119.116 119.950 0.014 0.000 2.713 70 F HA 0.886 5.417 4.527 0.005 0.000 0.311 70 F C -1.560 174.243 175.800 0.004 0.000 1.141 70 F CA -1.551 56.457 58.000 0.013 0.000 0.939 70 F CB 1.532 40.527 39.000 -0.008 0.000 1.325 70 F HN 0.687 nan 8.300 nan 0.000 0.453 71 I N 0.652 121.231 120.570 0.014 0.000 2.802 71 I HA 0.683 4.857 4.170 0.006 0.000 0.298 71 I C -1.635 174.547 176.117 0.109 0.000 1.176 71 I CA -0.307 60.949 61.300 -0.073 0.000 1.025 71 I CB 2.547 40.537 38.000 -0.017 0.000 1.243 71 I HN 0.929 nan 8.210 nan 0.000 0.424 72 T N 4.222 118.810 114.554 0.056 0.000 2.881 72 T HA 0.818 5.172 4.350 0.006 0.000 0.290 72 T C -0.725 174.049 174.700 0.125 0.000 1.000 72 T CA -0.424 61.725 62.100 0.082 0.000 0.978 72 T CB 1.414 70.249 68.868 -0.055 0.000 0.997 72 T HN 0.923 nan 8.240 nan 0.000 0.443 73 G N 2.793 111.710 108.800 0.194 0.000 2.704 73 G HA2 0.663 4.626 3.960 0.006 0.000 0.293 73 G HA3 0.663 4.626 3.960 0.006 0.000 0.293 73 G C -1.757 173.227 174.900 0.140 0.000 1.421 73 G CA -0.741 44.455 45.100 0.160 0.000 0.870 73 G HN 0.926 nan 8.290 nan 0.000 0.492 74 H N -0.235 118.794 119.070 -0.068 0.000 2.851 74 H HA 0.627 5.187 4.556 0.006 0.000 0.372 74 H C -1.619 173.603 175.328 -0.175 0.000 1.158 74 H CA -1.132 54.801 56.048 -0.192 0.000 1.159 74 H CB 1.452 31.144 29.762 -0.115 0.000 1.757 74 H HN 0.215 nan 8.280 nan 0.000 0.546 75 F N 1.524 121.445 119.950 -0.048 0.000 2.418 75 F HA 0.371 4.902 4.527 0.007 0.000 0.341 75 F C 0.958 176.735 175.800 -0.038 0.000 1.120 75 F CA 0.067 58.015 58.000 -0.087 0.000 1.232 75 F CB 0.730 39.680 39.000 -0.085 0.000 1.175 75 F HN 0.773 nan 8.300 nan 0.000 0.569 76 C N 0.135 119.547 119.300 0.186 0.000 3.241 76 C HA 0.761 5.225 4.460 0.006 0.000 0.312 76 C C -1.027 174.040 174.990 0.128 0.000 1.350 76 C CA -1.174 57.930 59.018 0.143 0.000 1.415 76 C CB 1.632 29.430 27.740 0.095 0.000 1.770 76 C HN 0.795 nan 8.230 nan 0.000 0.466 77 E N 0.357 120.621 120.200 0.107 0.000 2.246 77 E HA 0.464 4.818 4.350 0.006 0.000 0.266 77 E C -1.538 175.110 176.600 0.079 0.000 0.880 77 E CA -0.621 55.830 56.400 0.084 0.000 0.762 77 E CB 2.175 31.911 29.700 0.061 0.000 1.180 77 E HN 0.631 nan 8.360 nan 0.000 0.416 78 L N 5.280 126.552 121.223 0.082 0.000 2.342 78 L HA 0.335 4.679 4.340 0.006 0.000 0.285 78 L C -1.073 175.828 176.870 0.052 0.000 1.095 78 L CA 0.323 55.207 54.840 0.074 0.000 0.843 78 L CB -0.074 42.038 42.059 0.089 0.000 1.201 78 L HN 0.482 nan 8.230 nan 0.000 0.445 79 I N 4.684 125.280 120.570 0.043 0.000 2.359 79 I HA 0.452 4.626 4.170 0.006 0.000 0.294 79 I C 0.297 176.431 176.117 0.028 0.000 0.987 79 I CA -0.170 61.150 61.300 0.033 0.000 1.225 79 I CB 1.524 39.542 38.000 0.030 0.000 1.366 79 I HN 0.791 nan 8.210 nan 0.000 0.466 80 S N 1.831 117.546 115.700 0.024 0.000 2.740 80 S HA 0.450 4.924 4.470 0.006 0.000 0.300 80 S C 0.303 174.913 174.600 0.016 0.000 1.147 80 S CA -0.228 57.985 58.200 0.020 0.000 0.871 80 S CB 1.710 64.923 63.200 0.021 0.000 1.173 80 S HN 0.665 nan 8.310 nan 0.000 0.510 81 T N -2.351 112.212 114.554 0.014 0.000 3.054 81 T HA 0.267 4.621 4.350 0.006 0.000 0.255 81 T C 0.936 175.642 174.700 0.011 0.000 1.035 81 T CA 0.475 62.582 62.100 0.012 0.000 0.941 81 T CB -0.464 68.410 68.868 0.010 0.000 1.026 81 T HN 1.380 nan 8.240 nan 0.000 0.533 82 V N -3.220 116.701 119.914 0.012 0.000 3.372 82 V HA 0.591 4.715 4.120 0.006 0.000 0.304 82 V C -0.248 175.853 176.094 0.012 0.000 1.530 82 V CA -0.481 61.826 62.300 0.011 0.000 1.080 82 V CB 0.025 31.854 31.823 0.011 0.000 0.929 82 V HN 0.250 nan 8.190 nan 0.000 0.455 83 S N 0.249 115.957 115.700 0.014 0.000 2.556 83 S HA 0.645 5.119 4.470 0.006 0.000 0.271 83 S C -0.823 173.785 174.600 0.015 0.000 1.135 83 S CA -0.790 57.418 58.200 0.014 0.000 0.858 83 S CB 2.413 65.623 63.200 0.017 0.000 1.114 83 S HN 0.339 nan 8.310 nan 0.000 0.468 84 K N 1.667 122.074 120.400 0.013 0.000 2.319 84 K HA 0.289 4.613 4.320 0.006 0.000 0.265 84 K C -0.261 176.349 176.600 0.017 0.000 1.000 84 K CA -0.362 55.932 56.287 0.012 0.000 0.943 84 K CB 0.148 32.653 32.500 0.008 0.000 0.950 84 K HN 0.340 nan 8.250 nan 0.000 0.485 85 L N 2.882 124.115 121.223 0.017 0.000 2.514 85 L HA 0.059 4.403 4.340 0.006 0.000 0.280 85 L C 0.398 177.282 176.870 0.024 0.000 1.223 85 L CA 0.261 55.115 54.840 0.024 0.000 0.864 85 L CB -0.544 41.528 42.059 0.023 0.000 1.118 85 L HN 0.331 nan 8.230 nan 0.000 0.494 90 T N 0.870 115.313 114.554 -0.184 0.000 2.971 90 T HA 0.568 4.922 4.350 0.006 0.000 0.304 90 T C -0.811 173.896 174.700 0.011 0.000 1.038 90 T CA -0.143 61.928 62.100 -0.047 0.000 1.007 90 T CB 1.024 69.837 68.868 -0.091 0.000 1.055 90 T HN 0.549 nan 8.240 nan 0.000 0.451 91 I N 3.153 123.768 120.570 0.075 0.000 2.304 91 I HA 0.234 4.407 4.170 0.006 0.000 0.291 91 I C 0.529 176.715 176.117 0.116 0.000 1.018 91 I CA -0.425 60.921 61.300 0.076 0.000 1.260 91 I CB 1.102 39.128 38.000 0.043 0.000 1.390 91 I HN 0.690 nan 8.210 nan 0.000 0.475 92 D N 4.943 125.427 120.400 0.138 0.000 2.278 92 D HA 0.070 4.713 4.640 0.006 0.000 0.228 92 D C 0.227 176.566 176.300 0.065 0.000 1.020 92 D CA 1.044 55.125 54.000 0.135 0.000 0.922 92 D CB 0.319 41.221 40.800 0.170 0.000 1.051 92 D HN 0.535 nan 8.370 nan 0.000 0.452 93 E N -0.307 119.900 120.200 0.011 0.000 2.299 93 E HA 0.691 5.045 4.350 0.006 0.000 0.265 93 E C -0.867 175.607 176.600 -0.209 0.000 0.911 93 E CA -0.603 55.764 56.400 -0.056 0.000 0.789 93 E CB 3.028 32.728 29.700 -0.001 0.000 1.246 93 E HN -0.051 nan 8.360 nan 0.000 0.427 94 L N 2.596 123.613 121.223 -0.344 0.000 2.588 94 L HA 0.479 4.823 4.340 0.006 0.000 0.263 94 L C -2.094 174.462 176.870 -0.523 0.000 0.935 94 L CA -0.746 53.785 54.840 -0.514 0.000 0.891 94 L CB 1.334 43.164 42.059 -0.382 0.000 1.318 94 L HN 0.735 nan 8.230 nan 0.000 0.409 95 Y N 4.941 124.699 120.300 -0.904 0.000 2.492 95 Y HA 0.759 5.313 4.550 0.005 0.000 0.346 95 Y C -1.448 174.252 175.900 -0.333 0.000 0.997 95 Y CA -0.716 57.057 58.100 -0.545 0.000 1.025 95 Y CB 1.789 40.004 38.460 -0.408 0.000 1.263 95 Y HN 0.432 nan 8.280 nan 0.000 0.454 96 I N 4.434 124.367 120.570 -1.062 0.000 2.582 96 I HA 0.291 4.465 4.170 0.006 0.000 0.292 96 I C -0.785 174.823 176.117 -0.848 0.000 1.066 96 I CA -0.948 59.946 61.300 -0.676 0.000 1.053 96 I CB 1.830 39.624 38.000 -0.344 0.000 1.241 96 I HN 0.486 nan 8.210 nan 0.000 0.421 97 E N 4.901 124.912 120.200 -0.315 0.000 2.452 97 E HA 0.014 4.368 4.350 0.006 0.000 0.261 97 E C 0.596 177.180 176.600 -0.028 0.000 0.987 97 E CA 0.142 56.520 56.400 -0.037 0.000 0.926 97 E CB 0.666 30.489 29.700 0.206 0.000 0.934 97 E HN 0.475 nan 8.360 nan 0.000 0.452 98 K N 2.052 122.454 120.400 0.003 0.000 2.360 98 K HA -0.199 4.125 4.320 0.006 0.000 0.201 98 K C 1.567 178.173 176.600 0.010 0.000 1.046 98 K CA 0.907 57.195 56.287 0.003 0.000 0.940 98 K CB 0.179 32.704 32.500 0.042 0.000 0.748 98 K HN 0.495 nan 8.250 nan 0.000 0.465 99 E N -0.333 119.896 120.200 0.048 0.000 2.442 99 E HA -0.085 4.269 4.350 0.006 0.000 0.195 99 E C 0.377 176.834 176.600 -0.239 0.000 1.030 99 E CA 0.475 56.837 56.400 -0.065 0.000 0.869 99 E CB 0.333 30.012 29.700 -0.036 0.000 0.857 99 E HN 0.371 nan 8.360 nan 0.000 0.505 100 Y N -0.529 119.746 120.300 -0.042 0.000 2.557 100 Y HA 0.283 4.836 4.550 0.006 0.000 0.247 100 Y C 0.555 176.417 175.900 -0.064 0.000 1.164 100 Y CA -0.596 57.477 58.100 -0.045 0.000 1.218 100 Y CB 0.700 39.136 38.460 -0.041 0.000 1.210 100 Y HN -0.198 nan 8.280 nan 0.000 0.529 101 R N 0.169 120.682 120.500 0.022 0.000 2.738 101 R HA 0.261 4.604 4.340 0.006 0.000 0.275 101 R C 0.637 176.932 176.300 -0.008 0.000 1.121 101 R CA -0.241 55.851 56.100 -0.013 0.000 1.207 101 R CB 0.220 30.498 30.300 -0.037 0.000 1.141 101 R HN 0.044 nan 8.270 nan 0.000 0.571 102 R N 0.557 121.055 120.500 -0.003 0.000 3.525 102 R HA -0.214 4.129 4.340 0.006 0.000 0.276 102 R C -0.324 175.977 176.300 0.001 0.000 1.116 102 R CA 1.349 57.449 56.100 0.001 0.000 0.745 102 R CB -1.294 29.003 30.300 -0.005 0.000 1.185 102 R HN 0.825 nan 8.270 nan 0.000 0.454 103 E N -1.024 119.182 120.200 0.010 0.000 2.715 103 E HA 0.180 4.533 4.350 0.006 0.000 0.224 103 E C 0.907 177.518 176.600 0.019 0.000 0.962 103 E CA 0.707 57.119 56.400 0.020 0.000 1.145 103 E CB 0.481 30.208 29.700 0.046 0.000 1.083 103 E HN 0.450 nan 8.360 nan 0.000 0.506 104 G N 0.625 109.431 108.800 0.009 0.000 2.148 104 G HA2 -0.311 3.652 3.960 0.006 0.000 0.254 104 G HA3 -0.311 3.652 3.960 0.006 0.000 0.254 104 G C 0.924 175.821 174.900 -0.006 0.000 0.981 104 G CA 0.579 45.680 45.100 0.002 0.000 0.670 104 G HN 0.240 nan 8.290 nan 0.000 0.528 105 V N 0.172 120.082 119.914 -0.006 0.000 2.626 105 V HA 0.028 4.151 4.120 0.006 0.000 0.252 105 V C 3.110 179.174 176.094 -0.051 0.000 1.067 105 V CA 2.732 65.020 62.300 -0.020 0.000 1.081 105 V CB -0.809 31.006 31.823 -0.013 0.000 0.686 105 V HN 0.866 nan 8.190 nan 0.000 0.468 106 A N 0.291 123.073 122.820 -0.064 0.000 1.855 106 A HA -0.261 4.062 4.320 0.006 0.000 0.215 106 A C 2.295 179.839 177.584 -0.067 0.000 1.191 106 A CA 1.909 53.891 52.037 -0.093 0.000 0.613 106 A CB -0.516 18.421 19.000 -0.104 0.000 0.829 106 A HN 0.598 nan 8.150 nan 0.000 0.442 107 E N 0.334 120.511 120.200 -0.039 0.000 2.085 107 E HA -0.296 4.057 4.350 0.006 0.000 0.194 107 E C 2.161 178.739 176.600 -0.036 0.000 0.994 107 E CA 1.603 57.987 56.400 -0.027 0.000 0.801 107 E CB -0.259 29.434 29.700 -0.012 0.000 0.743 107 E HN 0.852 nan 8.360 nan 0.000 0.453 108 Q N 0.004 119.782 119.800 -0.037 0.000 2.364 108 Q HA -0.036 4.308 4.340 0.006 0.000 0.207 108 Q C 0.999 176.961 176.000 -0.063 0.000 0.970 108 Q CA 0.406 56.183 55.803 -0.044 0.000 0.888 108 Q CB -0.135 28.584 28.738 -0.032 0.000 0.951 108 Q HN 0.280 nan 8.270 nan 0.000 0.469 113 I N 1.920 122.349 120.570 -0.235 0.000 2.248 113 I HA -0.222 3.952 4.170 0.006 0.000 0.248 113 I C 1.018 177.140 176.117 0.007 0.000 1.107 113 I CA 2.060 63.349 61.300 -0.019 0.000 1.373 113 I CB 0.076 38.133 38.000 0.095 0.000 1.055 113 I HN 0.405 nan 8.210 nan 0.000 0.418 114 E N -0.125 120.066 120.200 -0.015 0.000 2.208 114 E HA -0.273 4.081 4.350 0.006 0.000 0.193 114 E C 2.024 178.645 176.600 0.035 0.000 0.988 114 E CA 0.818 57.227 56.400 0.016 0.000 0.828 114 E CB -0.130 29.571 29.700 0.001 0.000 0.763 114 E HN 0.621 nan 8.360 nan 0.000 0.478 115 Q N 0.987 120.788 119.800 0.001 0.000 2.020 115 Q HA -0.221 4.123 4.340 0.006 0.000 0.202 115 Q C 2.038 178.099 176.000 0.102 0.000 0.982 115 Q CA 1.236 57.053 55.803 0.022 0.000 0.838 115 Q CB 0.147 28.868 28.738 -0.029 0.000 0.899 115 Q HN 0.154 nan 8.270 nan 0.000 0.423 116 E N 0.175 120.458 120.200 0.138 0.000 2.110 116 E HA -0.169 4.185 4.350 0.006 0.000 0.193 116 E C 2.099 178.961 176.600 0.437 0.000 0.988 116 E CA 0.598 57.187 56.400 0.314 0.000 0.804 116 E CB -0.057 29.841 29.700 0.331 0.000 0.745 116 E HN 0.262 nan 8.360 nan 0.000 0.458 117 L N 1.250 122.645 121.223 0.286 0.000 1.994 117 L HA -0.183 4.160 4.340 0.006 0.000 0.208 117 L C 2.261 179.304 176.870 0.288 0.000 1.071 117 L CA 1.753 56.789 54.840 0.326 0.000 0.745 117 L CB -0.621 41.536 42.059 0.163 0.000 0.892 117 L HN -0.065 nan 8.230 nan 0.000 0.431 118 K N 0.067 120.570 120.400 0.173 0.000 2.044 118 K HA -0.196 4.128 4.320 0.006 0.000 0.210 118 K C 1.490 178.155 176.600 0.109 0.000 1.049 118 K CA 1.641 57.995 56.287 0.113 0.000 0.927 118 K CB -0.513 32.027 32.500 0.067 0.000 0.713 118 K HN 0.559 nan 8.250 nan 0.000 0.443 119 D N -1.460 119.016 120.400 0.127 0.000 2.363 119 D HA -0.144 4.500 4.640 0.006 0.000 0.226 119 D C 0.594 176.879 176.300 -0.025 0.000 1.020 119 D CA 0.659 54.688 54.000 0.049 0.000 0.892 119 D CB -0.254 40.566 40.800 0.033 0.000 0.900 119 D HN 0.265 nan 8.370 nan 0.000 0.531 120 Y N 0.345 120.673 120.300 0.046 0.000 2.524 120 Y HA 0.350 4.903 4.550 0.006 0.000 0.266 120 Y C 1.662 177.524 175.900 -0.064 0.000 1.180 120 Y CA -0.022 58.055 58.100 -0.039 0.000 1.244 120 Y CB 0.563 38.973 38.460 -0.085 0.000 1.125 120 Y HN 0.134 nan 8.280 nan 0.000 0.524 121 G N 1.342 110.184 108.800 0.070 0.000 2.323 121 G HA2 -0.269 3.694 3.960 0.006 0.000 0.292 121 G HA3 -0.269 3.694 3.960 0.006 0.000 0.292 121 G C 0.051 174.986 174.900 0.059 0.000 1.040 121 G CA 0.339 45.462 45.100 0.039 0.000 0.942 121 G HN 0.435 nan 8.290 nan 0.000 0.506 122 V N -2.671 117.306 119.914 0.106 0.000 2.555 122 V HA 0.590 4.714 4.120 0.006 0.000 0.286 122 V C 1.323 177.442 176.094 0.042 0.000 1.044 122 V CA -0.260 62.098 62.300 0.097 0.000 1.026 122 V CB 1.425 33.340 31.823 0.152 0.000 0.981 122 V HN 0.133 nan 8.190 nan 0.000 0.480 123 K N 2.156 122.570 120.400 0.022 0.000 2.099 123 K HA 0.254 4.577 4.320 0.006 0.000 0.203 123 K C 0.514 177.087 176.600 -0.046 0.000 1.047 123 K CA 0.879 57.163 56.287 -0.004 0.000 0.963 123 K CB 0.061 32.565 32.500 0.006 0.000 0.759 123 K HN 0.805 nan 8.250 nan 0.000 0.451 124 E N 0.544 120.694 120.200 -0.084 0.000 2.288 124 E HA 0.399 4.753 4.350 0.006 0.000 0.268 124 E C -0.549 175.846 176.600 -0.342 0.000 0.885 124 E CA -0.674 55.580 56.400 -0.243 0.000 0.767 124 E CB 2.136 31.651 29.700 -0.309 0.000 1.220 124 E HN -0.095 nan 8.360 nan 0.000 0.427 125 I N 2.558 122.848 120.570 -0.467 0.000 2.478 125 I HA 0.342 4.516 4.170 0.006 0.000 0.287 125 I C -0.822 175.007 176.117 -0.480 0.000 1.042 125 I CA -0.703 60.381 61.300 -0.361 0.000 1.067 125 I CB 0.637 38.552 38.000 -0.143 0.000 1.233 125 I HN 0.355 nan 8.210 nan 0.000 0.431 126 F N 5.519 125.478 119.950 0.015 0.000 2.388 126 F HA 0.447 4.977 4.527 0.006 0.000 0.358 126 F C 0.419 176.242 175.800 0.038 0.000 1.122 126 F CA -0.920 57.097 58.000 0.029 0.000 1.056 126 F CB 1.536 40.553 39.000 0.028 0.000 1.155 126 F HN 0.016 nan 8.300 nan 0.000 0.461 127 V N 4.251 124.286 119.914 0.202 0.000 2.432 127 V HA 0.221 4.345 4.120 0.006 0.000 0.275 127 V C 0.532 176.734 176.094 0.180 0.000 1.043 127 V CA -0.409 61.986 62.300 0.158 0.000 0.925 127 V CB 1.304 33.208 31.823 0.135 0.000 0.985 127 V HN 0.697 nan 8.190 nan 0.000 0.466 128 E N 2.527 122.821 120.200 0.158 0.000 2.498 128 E HA 0.138 4.492 4.350 0.006 0.000 0.203 128 E C 0.351 177.043 176.600 0.153 0.000 1.013 128 E CA -0.021 56.472 56.400 0.155 0.000 0.927 128 E CB 0.949 30.738 29.700 0.149 0.000 1.012 128 E HN 0.517 nan 8.360 nan 0.000 0.482 129 V N 1.613 121.601 119.914 0.123 0.000 3.139 129 V HA -0.062 4.062 4.120 0.006 0.000 0.307 129 V C 0.800 177.036 176.094 0.237 0.000 1.095 129 V CA 0.060 62.391 62.300 0.052 0.000 1.160 129 V CB -0.183 31.531 31.823 -0.182 0.000 1.003 129 V HN 0.302 nan 8.190 nan 0.000 0.489 134 K N 1.279 121.760 120.400 0.134 0.000 2.174 134 K HA 0.567 4.891 4.320 0.006 0.000 0.275 134 K C 0.122 176.795 176.600 0.121 0.000 1.015 134 K CA 0.045 56.399 56.287 0.112 0.000 0.933 134 K CB 1.146 33.709 32.500 0.105 0.000 1.025 134 K HN 0.206 nan 8.250 nan 0.000 0.463 135 G N 1.035 109.886 108.800 0.084 0.000 3.075 135 G HA2 0.810 4.773 3.960 0.006 0.000 0.253 135 G HA3 0.810 4.773 3.960 0.006 0.000 0.253 135 G C -1.442 173.432 174.900 -0.043 0.000 1.353 135 G CA -0.457 44.653 45.100 0.017 0.000 1.051 135 G HN 0.790 nan 8.290 nan 0.000 0.553 136 A N 0.000 122.742 122.820 -0.130 0.000 2.254 136 A HA 0.000 4.324 4.320 0.006 0.000 0.244 136 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 136 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486