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 2co7_1_A DATA FIRST_RESID 20 DATA SEQUENCE PQDLTVSLIP VXXXXXXKNA PSAKIAKLVV NSTTLKEFGV RGISNNVVDS DATA SEQUENCE TGTAWRVAGX XXXXXIGVGL SSDSLRRSDS TEKWNGVNWM TFNSNDTLDI DATA SEQUENCE VLTGPAQNXT ADTYPITLDV VGYQP 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.295 177.300 -0.009 0.000 1.155 20 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 20 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 21 Q N -0.319 119.475 119.800 -0.010 0.000 2.119 21 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 21 Q C 0.326 176.315 176.000 -0.019 0.000 0.972 21 Q CA 1.142 56.938 55.803 -0.011 0.000 0.847 21 Q CB -0.119 28.611 28.738 -0.012 0.000 0.903 21 Q HN 0.435 nan 8.270 nan 0.000 0.433 22 D N 1.045 121.431 120.400 -0.024 0.000 2.443 22 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 22 D C -0.250 176.027 176.300 -0.039 0.000 1.136 22 D CA 0.046 54.026 54.000 -0.034 0.000 0.879 22 D CB 0.720 41.501 40.800 -0.032 0.000 1.195 22 D HN 0.200 nan 8.370 nan 0.000 0.443 23 L N 2.123 123.315 121.223 -0.052 0.000 2.477 23 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 23 L C 0.683 177.515 176.870 -0.064 0.000 1.157 23 L CA 0.345 55.146 54.840 -0.065 0.000 0.889 23 L CB 0.195 42.206 42.059 -0.080 0.000 1.158 23 L HN 0.435 nan 8.230 nan 0.000 0.473 24 T N 1.475 115.988 114.554 -0.069 0.000 2.812 24 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 24 T C -0.499 174.146 174.700 -0.091 0.000 0.990 24 T CA -0.761 61.300 62.100 -0.065 0.000 0.960 24 T CB 1.787 70.626 68.868 -0.047 0.000 0.948 24 T HN 0.160 nan 8.240 nan 0.000 0.438 25 V N 2.683 122.546 119.914 -0.086 0.000 2.604 25 V HA 0.709 4.829 4.120 -0.000 0.000 0.305 25 V C -0.179 175.873 176.094 -0.070 0.000 1.043 25 V CA -0.754 61.482 62.300 -0.107 0.000 0.888 25 V CB 2.191 33.946 31.823 -0.114 0.000 0.995 25 V HN 1.097 nan 8.190 nan 0.000 0.429 26 S N 4.394 120.053 115.700 -0.069 0.000 2.532 26 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 26 S C -1.080 173.502 174.600 -0.029 0.000 1.105 26 S CA -0.439 57.737 58.200 -0.040 0.000 1.018 26 S CB 1.681 64.861 63.200 -0.034 0.000 1.021 26 S HN 0.531 nan 8.310 nan 0.000 0.483 27 L N 4.313 125.530 121.223 -0.010 0.000 2.342 27 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 27 L C -1.467 175.409 176.870 0.010 0.000 0.997 27 L CA -0.376 54.468 54.840 0.007 0.000 0.838 27 L CB 0.588 42.661 42.059 0.024 0.000 1.224 27 L HN 0.630 nan 8.230 nan 0.000 0.416 28 I N 7.380 127.955 120.570 0.008 0.000 2.362 28 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 28 I C -2.048 174.075 176.117 0.009 0.000 0.994 28 I CA -1.822 59.482 61.300 0.006 0.000 1.158 28 I CB 1.809 39.810 38.000 0.001 0.000 1.315 28 I HN 0.473 nan 8.210 nan 0.000 0.451 29 P HA 0.154 nan 4.420 nan 0.000 0.271 29 P C -0.433 176.869 177.300 0.003 0.000 1.218 29 P CA -0.047 63.059 63.100 0.009 0.000 0.780 29 P CB 1.566 33.274 31.700 0.012 0.000 0.901 38 N N 1.379 120.053 118.700 -0.044 0.000 2.459 38 N HA 0.586 5.326 4.740 -0.000 0.000 0.288 38 N C -0.625 174.859 175.510 -0.043 0.000 1.186 38 N CA -0.589 52.432 53.050 -0.049 0.000 0.917 38 N CB 1.699 40.145 38.487 -0.069 0.000 1.219 38 N HN 0.643 nan 8.380 nan 0.000 0.525 39 A N 1.416 124.212 122.820 -0.040 0.000 2.483 39 A HA 0.258 4.578 4.320 -0.000 0.000 0.238 39 A C -2.105 175.455 177.584 -0.040 0.000 1.070 39 A CA -0.677 51.340 52.037 -0.035 0.000 0.770 39 A CB -0.632 18.350 19.000 -0.030 0.000 1.008 39 A HN 0.392 nan 8.150 nan 0.000 0.497 40 P HA 0.100 nan 4.420 nan 0.000 0.261 40 P C 0.329 177.606 177.300 -0.039 0.000 1.183 40 P CA 0.940 64.019 63.100 -0.035 0.000 0.761 40 P CB 0.511 32.194 31.700 -0.027 0.000 0.785 41 S N 0.500 116.172 115.700 -0.048 0.000 3.521 41 S HA -0.218 4.252 4.470 -0.000 0.000 0.328 41 S C 0.657 175.226 174.600 -0.051 0.000 1.165 41 S CA 0.624 58.793 58.200 -0.050 0.000 0.941 41 S CB -1.630 61.548 63.200 -0.037 0.000 0.951 41 S HN 0.863 nan 8.310 nan 0.000 0.539 42 A N 1.204 123.990 122.820 -0.056 0.000 2.566 42 A HA 0.207 4.527 4.320 -0.000 0.000 0.245 42 A C 0.618 178.166 177.584 -0.060 0.000 1.056 42 A CA 0.634 52.639 52.037 -0.054 0.000 0.757 42 A CB 0.204 19.168 19.000 -0.060 0.000 0.979 42 A HN 0.487 nan 8.150 nan 0.000 0.508 43 K N 1.866 122.239 120.400 -0.046 0.000 2.298 43 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 43 K C 0.627 177.200 176.600 -0.046 0.000 1.032 43 K CA 0.193 56.454 56.287 -0.043 0.000 0.958 43 K CB 0.745 33.228 32.500 -0.028 0.000 0.978 43 K HN 0.739 nan 8.250 nan 0.000 0.472 44 I N -1.887 118.653 120.570 -0.050 0.000 4.471 44 I HA 0.351 4.521 4.170 -0.000 0.000 0.326 44 I C 0.236 176.338 176.117 -0.024 0.000 1.300 44 I CA -0.328 60.943 61.300 -0.048 0.000 1.237 44 I CB 1.021 38.974 38.000 -0.077 0.000 1.195 44 I HN 0.402 nan 8.210 nan 0.000 0.427 45 A N 0.977 123.787 122.820 -0.015 0.000 2.610 45 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 45 A C -1.496 176.091 177.584 0.006 0.000 1.086 45 A CA -0.638 51.402 52.037 0.004 0.000 0.677 45 A CB 1.722 20.736 19.000 0.025 0.000 1.278 45 A HN 0.123 nan 8.150 nan 0.000 0.414 46 K N 0.735 121.141 120.400 0.010 0.000 2.471 46 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 46 K C -2.127 174.476 176.600 0.006 0.000 0.938 46 K CA -0.614 55.676 56.287 0.006 0.000 0.796 46 K CB 1.723 34.224 32.500 0.002 0.000 1.161 46 K HN 0.657 nan 8.250 nan 0.000 0.425 47 L N 4.905 126.129 121.223 0.003 0.000 2.296 47 L HA 0.490 4.829 4.340 -0.000 0.000 0.286 47 L C -1.517 175.331 176.870 -0.036 0.000 1.023 47 L CA -0.454 54.378 54.840 -0.013 0.000 0.812 47 L CB 1.699 43.760 42.059 0.004 0.000 1.223 47 L HN 0.326 nan 8.230 nan 0.000 0.421 48 V N 5.599 125.471 119.914 -0.070 0.000 2.540 48 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 48 V C -0.608 175.372 176.094 -0.190 0.000 1.035 48 V CA -0.714 61.531 62.300 -0.091 0.000 0.873 48 V CB 1.926 33.720 31.823 -0.048 0.000 0.992 48 V HN 0.492 nan 8.190 nan 0.000 0.428 49 V N 4.481 124.215 119.914 -0.300 0.000 2.409 49 V HA 0.484 4.603 4.120 -0.000 0.000 0.291 49 V C -0.347 175.627 176.094 -0.200 0.000 1.020 49 V CA -0.650 61.401 62.300 -0.415 0.000 0.848 49 V CB 1.723 32.891 31.823 -1.092 0.000 0.990 49 V HN 0.979 nan 8.190 nan 0.000 0.430 50 N N 2.472 121.095 118.700 -0.128 0.000 2.321 50 N HA 0.761 5.501 4.740 -0.000 0.000 0.299 50 N C -0.984 174.503 175.510 -0.039 0.000 1.048 50 N CA -0.346 52.671 53.050 -0.055 0.000 0.836 50 N CB 2.015 40.478 38.487 -0.039 0.000 1.269 50 N HN 0.691 nan 8.380 nan 0.000 0.486 51 S N -0.383 115.314 115.700 -0.006 0.000 2.556 51 S HA 0.178 4.648 4.470 -0.000 0.000 0.280 51 S C 0.297 174.907 174.600 0.017 0.000 1.141 51 S CA -0.686 57.514 58.200 0.000 0.000 0.883 51 S CB 0.695 63.897 63.200 0.003 0.000 1.103 51 S HN 0.608 nan 8.310 nan 0.000 0.453 52 T N 0.357 114.918 114.554 0.011 0.000 3.118 52 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 52 T C 1.466 176.178 174.700 0.020 0.000 1.139 52 T CA 1.416 63.526 62.100 0.016 0.000 1.085 52 T CB -0.551 68.323 68.868 0.009 0.000 0.934 52 T HN 0.827 nan 8.240 nan 0.000 0.518 53 T N -1.044 113.522 114.554 0.020 0.000 2.987 53 T HA 0.405 4.755 4.350 -0.000 0.000 0.248 53 T C 0.684 175.404 174.700 0.034 0.000 0.997 53 T CA -0.530 61.582 62.100 0.021 0.000 1.013 53 T CB -0.383 68.491 68.868 0.010 0.000 1.077 53 T HN 0.273 nan 8.240 nan 0.000 0.483 54 L N 1.938 123.187 121.223 0.043 0.000 2.485 54 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 54 L C 1.496 178.420 176.870 0.091 0.000 1.207 54 L CA 0.021 54.904 54.840 0.071 0.000 0.855 54 L CB 0.790 42.907 42.059 0.096 0.000 1.114 54 L HN 0.194 nan 8.230 nan 0.000 0.485 55 K N 1.322 121.780 120.400 0.096 0.000 2.168 55 K HA 0.133 4.453 4.320 -0.000 0.000 0.201 55 K C -0.148 176.532 176.600 0.132 0.000 1.049 55 K CA 0.681 57.026 56.287 0.097 0.000 0.974 55 K CB 0.417 32.960 32.500 0.072 0.000 0.792 55 K HN 0.593 nan 8.250 nan 0.000 0.463 56 E N -0.445 119.852 120.200 0.162 0.000 2.408 56 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 56 E C -1.293 175.488 176.600 0.301 0.000 0.935 56 E CA -0.882 55.624 56.400 0.177 0.000 0.775 56 E CB 2.003 31.767 29.700 0.106 0.000 1.277 56 E HN -0.047 nan 8.360 nan 0.000 0.455 57 F N -1.606 118.478 119.950 0.223 0.000 2.629 57 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 57 F C -0.175 175.847 175.800 0.370 0.000 1.081 57 F CA -0.998 57.143 58.000 0.234 0.000 0.954 57 F CB 1.313 40.413 39.000 0.167 0.000 1.337 57 F HN 0.431 nan 8.300 nan 0.000 0.474 58 G N 0.498 109.623 108.800 0.541 0.000 2.400 58 G HA2 0.604 4.564 3.960 -0.000 0.000 0.333 58 G HA3 0.604 4.564 3.960 -0.000 0.000 0.333 58 G C -2.046 173.361 174.900 0.845 0.000 1.143 58 G CA -1.132 44.339 45.100 0.618 0.000 0.914 58 G HN 0.992 nan 8.290 nan 0.000 0.480 59 V N 2.001 122.460 119.914 0.907 0.000 2.808 59 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 59 V C -0.867 175.473 176.094 0.411 0.000 1.099 59 V CA -0.951 61.771 62.300 0.704 0.000 0.920 59 V CB 1.965 34.106 31.823 0.530 0.000 1.014 59 V HN 0.881 nan 8.190 nan 0.000 0.425 60 R N 3.682 124.252 120.500 0.116 0.000 2.744 60 R HA 0.676 5.016 4.340 -0.000 0.000 0.279 60 R C -0.044 176.021 176.300 -0.393 0.000 0.977 60 R CA -0.440 55.505 56.100 -0.259 0.000 0.906 60 R CB 2.228 32.128 30.300 -0.667 0.000 1.197 60 R HN 0.908 nan 8.270 nan 0.000 0.463 61 G N 2.007 110.317 108.800 -0.817 0.000 2.467 61 G HA2 0.422 4.382 3.960 -0.000 0.000 0.257 61 G HA3 0.422 4.382 3.960 -0.000 0.000 0.257 61 G C -0.242 174.009 174.900 -1.082 0.000 1.227 61 G CA -0.476 43.654 45.100 -1.616 0.000 0.835 61 G HN 0.395 nan 8.290 nan 0.000 0.556 62 I N 1.252 121.354 120.570 -0.780 0.000 2.362 62 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 62 I C 0.215 176.127 176.117 -0.342 0.000 0.994 62 I CA -0.150 60.895 61.300 -0.425 0.000 1.158 62 I CB 1.816 39.687 38.000 -0.214 0.000 1.315 62 I HN 0.456 nan 8.210 nan 0.000 0.451 63 S N 3.429 118.992 115.700 -0.228 0.000 2.596 63 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 63 S C 0.547 175.139 174.600 -0.013 0.000 1.155 63 S CA -0.854 57.315 58.200 -0.051 0.000 0.827 63 S CB 1.404 64.651 63.200 0.078 0.000 1.130 63 S HN 0.798 nan 8.310 nan 0.000 0.467 64 N N 1.329 120.048 118.700 0.032 0.000 2.270 64 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 64 N C -0.139 175.396 175.510 0.042 0.000 1.016 64 N CA 0.488 53.554 53.050 0.028 0.000 0.870 64 N CB -0.200 38.306 38.487 0.031 0.000 0.979 64 N HN 0.238 nan 8.380 nan 0.000 0.431 65 N N 0.889 119.637 118.700 0.080 0.000 2.976 65 N HA 0.270 5.010 4.740 -0.000 0.000 0.255 65 N C -1.568 174.027 175.510 0.141 0.000 1.312 65 N CA -0.290 52.815 53.050 0.091 0.000 0.897 65 N CB 1.498 40.039 38.487 0.090 0.000 1.184 65 N HN -0.034 nan 8.380 nan 0.000 0.497 66 V N 0.991 120.966 119.914 0.102 0.000 2.509 66 V HA 0.272 4.392 4.120 -0.000 0.000 0.284 66 V C 0.761 176.917 176.094 0.103 0.000 1.047 66 V CA -0.526 61.852 62.300 0.130 0.000 0.952 66 V CB 1.778 33.611 31.823 0.017 0.000 0.988 66 V HN 0.165 nan 8.190 nan 0.000 0.469 67 V N 4.108 124.104 119.914 0.136 0.000 2.887 67 V HA 0.369 4.489 4.120 -0.000 0.000 0.370 67 V C -0.508 175.625 176.094 0.065 0.000 1.322 67 V CA -0.135 62.215 62.300 0.084 0.000 1.267 67 V CB -0.732 31.135 31.823 0.073 0.000 1.344 67 V HN 1.156 nan 8.190 nan 0.000 0.573 68 D N -3.014 117.417 120.400 0.051 0.000 2.926 68 D HA 0.007 4.647 4.640 -0.000 0.000 0.282 68 D C 0.683 176.980 176.300 -0.005 0.000 1.201 68 D CA 0.014 54.029 54.000 0.024 0.000 0.735 68 D CB 0.928 41.747 40.800 0.033 0.000 1.257 68 D HN -0.271 nan 8.370 nan 0.000 0.428 69 S N -1.133 114.556 115.700 -0.019 0.000 2.387 69 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 69 S C 1.592 176.143 174.600 -0.082 0.000 1.035 69 S CA 2.614 60.787 58.200 -0.046 0.000 1.014 69 S CB -0.601 62.575 63.200 -0.040 0.000 0.836 69 S HN 0.695 nan 8.310 nan 0.000 0.466 70 T N -2.650 111.865 114.554 -0.064 0.000 3.086 70 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 70 T C 1.327 175.954 174.700 -0.121 0.000 1.074 70 T CA 0.792 62.834 62.100 -0.097 0.000 0.988 70 T CB 0.100 68.948 68.868 -0.033 0.000 0.988 70 T HN 0.726 nan 8.240 nan 0.000 0.530 71 G N 1.934 110.686 108.800 -0.080 0.000 2.221 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 71 G C 0.686 175.625 174.900 0.066 0.000 1.041 71 G CA 0.722 45.764 45.100 -0.095 0.000 0.807 71 G HN 0.971 nan 8.290 nan 0.000 0.502 72 T N -3.836 110.837 114.554 0.199 0.000 3.069 72 T HA 0.691 5.041 4.350 -0.000 0.000 0.252 72 T C 0.755 175.696 174.700 0.402 0.000 1.053 72 T CA 1.152 63.455 62.100 0.338 0.000 0.964 72 T CB 0.949 69.957 68.868 0.235 0.000 1.005 72 T HN 1.762 nan 8.240 nan 0.000 0.532 73 A N 0.999 124.060 122.820 0.402 0.000 2.427 73 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 73 A C -1.408 176.399 177.584 0.372 0.000 1.036 73 A CA -1.303 50.865 52.037 0.217 0.000 0.701 73 A CB 1.180 20.220 19.000 0.067 0.000 1.250 73 A HN 0.684 nan 8.150 nan 0.000 0.412 74 W N 1.265 122.562 121.300 -0.005 0.000 3.005 74 W HA 0.770 5.430 4.660 -0.000 0.000 0.343 74 W C -1.185 175.338 176.519 0.006 0.000 1.243 74 W CA -0.892 56.451 57.345 -0.003 0.000 1.186 74 W CB 0.869 30.326 29.460 -0.006 0.000 1.453 74 W HN 0.649 nan 8.180 nan 0.000 0.575 75 R N 1.393 121.990 120.500 0.160 0.000 2.532 75 R HA 0.739 5.079 4.340 -0.000 0.000 0.295 75 R C -1.529 174.869 176.300 0.162 0.000 0.968 75 R CA -1.180 54.958 56.100 0.063 0.000 0.916 75 R CB 2.314 32.653 30.300 0.065 0.000 1.124 75 R HN 0.409 nan 8.270 nan 0.000 0.463 76 V N 1.770 121.753 119.914 0.115 0.000 2.531 76 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 76 V C -0.497 175.748 176.094 0.251 0.000 1.034 76 V CA -0.755 61.669 62.300 0.206 0.000 0.865 76 V CB 1.819 33.761 31.823 0.199 0.000 0.995 76 V HN 0.934 nan 8.190 nan 0.000 0.424 77 A N 4.152 127.071 122.820 0.165 0.000 2.260 77 A HA 0.772 5.092 4.320 -0.000 0.000 0.308 77 A C 0.734 178.233 177.584 -0.142 0.000 1.254 77 A CA 0.182 52.253 52.037 0.057 0.000 0.874 77 A CB 0.667 19.684 19.000 0.028 0.000 1.153 77 A HN 1.090 nan 8.150 nan 0.000 0.527 86 G N 3.956 112.674 108.800 -0.137 0.000 2.333 86 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 86 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 86 G C -0.250 174.481 174.900 -0.282 0.000 1.150 86 G CA -0.231 44.761 45.100 -0.179 0.000 0.895 86 G HN 1.162 nan 8.290 nan 0.000 0.444 87 V N 0.892 120.522 119.914 -0.474 0.000 3.126 87 V HA 1.094 5.214 4.120 -0.000 0.000 0.314 87 V C 0.335 175.919 176.094 -0.851 0.000 1.138 87 V CA -0.243 61.680 62.300 -0.629 0.000 1.034 87 V CB 1.634 33.046 31.823 -0.685 0.000 1.075 87 V HN 1.595 nan 8.190 nan 0.000 0.442 88 G N 0.410 108.803 108.800 -0.678 0.000 2.322 88 G HA2 0.399 4.359 3.960 -0.000 0.000 0.295 88 G HA3 0.399 4.359 3.960 -0.000 0.000 0.295 88 G C -1.474 173.335 174.900 -0.152 0.000 1.369 88 G CA -1.024 43.801 45.100 -0.457 0.000 0.821 88 G HN 0.978 nan 8.290 nan 0.000 0.536 89 L N 1.419 122.656 121.223 0.024 0.000 2.456 89 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 89 L C 1.585 178.462 176.870 0.012 0.000 1.189 89 L CA -0.336 54.529 54.840 0.041 0.000 0.846 89 L CB 0.969 43.085 42.059 0.096 0.000 1.111 89 L HN 0.789 nan 8.230 nan 0.000 0.475 90 S N 0.454 116.156 115.700 0.003 0.000 2.589 90 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 90 S C 1.215 175.832 174.600 0.027 0.000 1.342 90 S CA -0.248 57.953 58.200 0.002 0.000 1.005 90 S CB 1.333 64.532 63.200 -0.002 0.000 0.909 90 S HN 0.737 nan 8.310 nan 0.000 0.555 91 S N 0.668 116.380 115.700 0.020 0.000 2.382 91 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 91 S C 1.088 175.714 174.600 0.044 0.000 1.027 91 S CA 1.269 59.488 58.200 0.032 0.000 0.991 91 S CB -0.854 62.357 63.200 0.018 0.000 0.823 91 S HN 0.771 nan 8.310 nan 0.000 0.469 92 D N 1.758 122.180 120.400 0.036 0.000 2.144 92 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 92 D C 2.155 178.495 176.300 0.067 0.000 0.984 92 D CA 1.301 55.327 54.000 0.043 0.000 0.834 92 D CB -0.468 40.350 40.800 0.030 0.000 0.955 92 D HN 0.450 nan 8.370 nan 0.000 0.465 93 S N 0.294 116.034 115.700 0.067 0.000 2.357 93 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 93 S C 1.881 176.611 174.600 0.217 0.000 1.031 93 S CA 0.231 58.485 58.200 0.089 0.000 0.982 93 S CB -0.024 63.181 63.200 0.009 0.000 0.853 93 S HN 0.145 nan 8.310 nan 0.000 0.458 94 L N 1.942 123.282 121.223 0.195 0.000 2.079 94 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 94 L C 2.392 179.364 176.870 0.170 0.000 1.081 94 L CA 1.519 56.503 54.840 0.240 0.000 0.752 94 L CB -1.231 40.911 42.059 0.139 0.000 0.896 94 L HN 0.299 nan 8.230 nan 0.000 0.433 95 R N -0.023 120.547 120.500 0.116 0.000 2.159 95 R HA -0.148 4.191 4.340 -0.000 0.000 0.237 95 R C 2.038 178.381 176.300 0.071 0.000 1.131 95 R CA 1.106 57.248 56.100 0.070 0.000 0.982 95 R CB 0.035 30.367 30.300 0.054 0.000 0.868 95 R HN 0.319 nan 8.270 nan 0.000 0.453 96 R N -0.206 120.377 120.500 0.137 0.000 2.313 96 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 96 R C 0.633 176.977 176.300 0.074 0.000 0.958 96 R CA -0.021 56.163 56.100 0.140 0.000 1.047 96 R CB 0.267 30.692 30.300 0.209 0.000 0.955 96 R HN -0.033 nan 8.270 nan 0.000 0.481 97 S N 1.052 116.711 115.700 -0.069 0.000 2.537 97 S HA -0.045 4.425 4.470 -0.000 0.000 0.286 97 S C 0.639 175.037 174.600 -0.336 0.000 1.299 97 S CA -0.515 57.343 58.200 -0.570 0.000 1.067 97 S CB 0.554 63.365 63.200 -0.648 0.000 0.864 97 S HN 0.140 nan 8.310 nan 0.000 0.494 98 D N 2.133 122.314 120.400 -0.364 0.000 2.123 98 D HA 0.061 4.701 4.640 -0.000 0.000 0.200 98 D C 0.800 176.984 176.300 -0.193 0.000 0.976 98 D CA 1.207 55.084 54.000 -0.205 0.000 0.831 98 D CB 0.057 40.761 40.800 -0.160 0.000 0.974 98 D HN 0.663 nan 8.370 nan 0.000 0.469 99 S N -1.975 113.569 115.700 -0.261 0.000 2.636 99 S HA 0.428 4.897 4.470 -0.000 0.000 0.266 99 S C -1.034 173.408 174.600 -0.263 0.000 1.147 99 S CA -0.921 57.152 58.200 -0.212 0.000 0.815 99 S CB 2.031 65.132 63.200 -0.165 0.000 1.119 99 S HN -0.136 nan 8.310 nan 0.000 0.470 100 T N 2.020 116.442 114.554 -0.219 0.000 2.792 100 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 100 T C -1.300 173.231 174.700 -0.281 0.000 0.990 100 T CA -0.602 61.359 62.100 -0.231 0.000 0.960 100 T CB 1.201 69.975 68.868 -0.158 0.000 0.939 100 T HN 0.556 nan 8.240 nan 0.000 0.439 101 E N 2.060 121.991 120.200 -0.449 0.000 2.222 101 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 101 E C -0.611 175.657 176.600 -0.553 0.000 0.884 101 E CA -0.836 55.182 56.400 -0.637 0.000 0.764 101 E CB 2.771 31.696 29.700 -1.293 0.000 1.169 101 E HN 0.429 nan 8.360 nan 0.000 0.413 102 K N 3.139 123.352 120.400 -0.312 0.000 2.263 102 K HA 0.203 4.523 4.320 -0.000 0.000 0.282 102 K C -1.201 175.440 176.600 0.069 0.000 1.089 102 K CA -0.420 55.816 56.287 -0.086 0.000 0.907 102 K CB 0.548 33.040 32.500 -0.013 0.000 1.148 102 K HN 0.284 nan 8.250 nan 0.000 0.470 103 W N 3.682 125.104 121.300 0.204 0.000 2.600 103 W HA 0.221 4.881 4.660 0.000 0.000 0.325 103 W C 0.163 176.810 176.519 0.213 0.000 1.034 103 W CA -1.408 56.019 57.345 0.137 0.000 1.226 103 W CB 0.673 30.165 29.460 0.052 0.000 1.379 103 W HN 0.729 nan 8.180 nan 0.000 0.466 104 N N 1.463 120.375 118.700 0.353 0.000 2.716 104 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 104 N C 0.935 176.577 175.510 0.221 0.000 1.033 104 N CA 2.271 55.470 53.050 0.248 0.000 0.727 104 N CB -0.936 37.696 38.487 0.241 0.000 0.950 104 N HN 0.929 nan 8.380 nan 0.000 0.541 105 G N -3.217 105.697 108.800 0.189 0.000 2.175 105 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 105 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 105 G C -0.120 174.847 174.900 0.110 0.000 0.982 105 G CA 0.261 45.435 45.100 0.124 0.000 0.641 105 G HN 0.842 nan 8.290 nan 0.000 0.527 106 V N 0.758 120.777 119.914 0.175 0.000 2.656 106 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 106 V C -0.379 175.773 176.094 0.097 0.000 1.051 106 V CA -1.480 60.873 62.300 0.088 0.000 0.893 106 V CB 1.891 33.756 31.823 0.069 0.000 0.999 106 V HN 0.231 nan 8.190 nan 0.000 0.426 107 N N 2.603 121.266 118.700 -0.061 0.000 2.488 107 N HA 0.421 5.161 4.740 -0.000 0.000 0.274 107 N C -1.227 174.174 175.510 -0.182 0.000 1.111 107 N CA -0.070 52.932 53.050 -0.081 0.000 0.974 107 N CB 0.764 39.194 38.487 -0.095 0.000 1.089 107 N HN 0.645 nan 8.380 nan 0.000 0.465 108 W N 1.682 122.850 121.300 -0.220 0.000 2.839 108 W HA 0.454 5.114 4.660 0.000 0.000 0.334 108 W C -0.029 176.338 176.519 -0.253 0.000 1.064 108 W CA -0.566 56.678 57.345 -0.169 0.000 1.236 108 W CB 1.003 30.357 29.460 -0.177 0.000 1.405 108 W HN 0.091 nan 8.180 nan 0.000 0.478 109 M N 3.033 122.696 119.600 0.105 0.000 2.211 109 M HA 0.292 4.772 4.480 -0.000 0.000 0.356 109 M C 0.609 176.790 176.300 -0.199 0.000 1.216 109 M CA -0.016 55.218 55.300 -0.111 0.000 1.134 109 M CB 1.042 33.606 32.600 -0.060 0.000 1.564 109 M HN 0.511 nan 8.290 nan 0.000 0.463 110 T N 0.332 114.581 114.554 -0.508 0.000 2.925 110 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 110 T C -0.791 173.374 174.700 -0.892 0.000 1.021 110 T CA -0.591 61.262 62.100 -0.412 0.000 1.042 110 T CB 1.072 69.840 68.868 -0.167 0.000 1.037 110 T HN 0.401 nan 8.240 nan 0.000 0.481 111 F N 0.251 119.924 119.950 -0.462 0.000 2.601 111 F HA 0.438 4.965 4.527 -0.000 0.000 0.309 111 F C 0.362 175.916 175.800 -0.409 0.000 1.089 111 F CA -1.294 56.411 58.000 -0.492 0.000 0.940 111 F CB 1.855 40.421 39.000 -0.724 0.000 1.273 111 F HN 0.703 nan 8.300 nan 0.000 0.450 112 N N 1.007 119.726 118.700 0.032 0.000 2.357 112 N HA 0.125 4.865 4.740 -0.000 0.000 0.257 112 N C -0.141 175.530 175.510 0.268 0.000 1.250 112 N CA -0.011 53.107 53.050 0.113 0.000 0.862 112 N CB 0.588 39.143 38.487 0.113 0.000 1.066 112 N HN 0.693 nan 8.380 nan 0.000 0.468 113 S N 3.632 119.519 115.700 0.311 0.000 2.584 113 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 113 S C 0.590 175.354 174.600 0.274 0.000 1.346 113 S CA -0.547 57.909 58.200 0.426 0.000 1.018 113 S CB 0.863 64.231 63.200 0.281 0.000 0.899 113 S HN 0.860 nan 8.310 nan 0.000 0.542 114 N N -0.973 117.848 118.700 0.203 0.000 2.936 114 N HA -0.149 4.591 4.740 -0.000 0.000 0.236 114 N C -0.948 174.639 175.510 0.129 0.000 0.930 114 N CA 1.510 54.626 53.050 0.110 0.000 0.966 114 N CB -1.780 36.755 38.487 0.081 0.000 1.090 114 N HN 0.768 nan 8.380 nan 0.000 0.592 115 D N 0.949 121.490 120.400 0.235 0.000 2.419 115 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 115 D C 0.348 176.740 176.300 0.152 0.000 1.165 115 D CA 0.923 55.055 54.000 0.219 0.000 0.882 115 D CB 0.513 41.507 40.800 0.322 0.000 1.201 115 D HN 0.006 nan 8.370 nan 0.000 0.443 116 T N 1.961 116.575 114.554 0.100 0.000 2.779 116 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 116 T C -0.062 174.664 174.700 0.043 0.000 0.987 116 T CA -0.627 61.506 62.100 0.056 0.000 0.966 116 T CB 0.546 69.434 68.868 0.034 0.000 0.933 116 T HN 0.085 nan 8.240 nan 0.000 0.442 117 L N 2.690 123.922 121.223 0.015 0.000 2.334 117 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 117 L C -0.381 176.479 176.870 -0.016 0.000 1.013 117 L CA -1.163 53.654 54.840 -0.037 0.000 0.816 117 L CB 1.656 43.631 42.059 -0.140 0.000 1.278 117 L HN 0.486 nan 8.230 nan 0.000 0.431 118 D N 2.653 123.043 120.400 -0.016 0.000 2.168 118 D HA 0.437 5.077 4.640 -0.000 0.000 0.246 118 D C -0.385 175.908 176.300 -0.011 0.000 1.050 118 D CA -0.262 53.733 54.000 -0.009 0.000 0.857 118 D CB 2.516 43.311 40.800 -0.008 0.000 1.169 118 D HN 0.080 nan 8.370 nan 0.000 0.453 119 I N 2.374 122.937 120.570 -0.011 0.000 2.336 119 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 119 I C 0.534 176.608 176.117 -0.071 0.000 0.991 119 I CA -0.855 60.426 61.300 -0.032 0.000 1.227 119 I CB 1.037 39.036 38.000 -0.001 0.000 1.366 119 I HN 0.112 nan 8.210 nan 0.000 0.466 120 V N 4.773 124.621 119.914 -0.110 0.000 3.074 120 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 120 V C -0.291 175.705 176.094 -0.163 0.000 1.117 120 V CA -1.153 61.081 62.300 -0.111 0.000 1.014 120 V CB 2.243 34.017 31.823 -0.081 0.000 1.057 120 V HN 0.464 nan 8.190 nan 0.000 0.438 121 L N 3.227 124.363 121.223 -0.145 0.000 2.369 121 L HA 0.419 4.759 4.340 -0.000 0.000 0.279 121 L C 1.049 177.838 176.870 -0.135 0.000 1.108 121 L CA 0.098 54.840 54.840 -0.163 0.000 0.852 121 L CB 1.066 43.038 42.059 -0.144 0.000 1.169 121 L HN 1.051 nan 8.230 nan 0.000 0.452 122 T N 0.369 114.832 114.554 -0.150 0.000 2.816 122 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 122 T C 0.750 175.401 174.700 -0.083 0.000 0.993 122 T CA 0.108 62.141 62.100 -0.111 0.000 0.994 122 T CB 1.733 70.529 68.868 -0.119 0.000 1.025 122 T HN 0.942 nan 8.240 nan 0.000 0.529 123 G N 1.770 110.534 108.800 -0.060 0.000 2.562 123 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.250 123 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.250 123 G C -2.600 172.275 174.900 -0.042 0.000 1.269 123 G CA -0.377 44.696 45.100 -0.045 0.000 0.919 123 G HN 0.945 nan 8.290 nan 0.000 0.574 124 P HA 0.545 nan 4.420 nan 0.000 0.277 124 P C 0.238 177.514 177.300 -0.040 0.000 1.271 124 P CA 0.327 63.407 63.100 -0.033 0.000 0.795 124 P CB 0.172 31.857 31.700 -0.026 0.000 1.101 125 A N 1.095 123.894 122.820 -0.036 0.000 2.573 125 A HA -0.031 4.289 4.320 -0.000 0.000 0.250 125 A C 0.137 177.695 177.584 -0.042 0.000 1.049 125 A CA 0.510 52.523 52.037 -0.039 0.000 0.767 125 A CB -0.947 18.034 19.000 -0.031 0.000 0.965 125 A HN 0.471 nan 8.150 nan 0.000 0.514 126 Q N 2.245 122.012 119.800 -0.055 0.000 2.235 126 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 126 Q C -0.440 175.528 176.000 -0.054 0.000 0.951 126 Q CA -0.853 54.916 55.803 -0.058 0.000 0.890 126 Q CB 1.250 29.939 28.738 -0.082 0.000 1.279 126 Q HN 0.862 nan 8.270 nan 0.000 0.444 130 A N 3.268 126.146 122.820 0.096 0.000 2.507 130 A HA 0.505 4.825 4.320 -0.000 0.000 0.281 130 A C 0.262 177.898 177.584 0.086 0.000 1.154 130 A CA 0.704 52.792 52.037 0.085 0.000 0.828 130 A CB -0.312 18.715 19.000 0.046 0.000 1.069 130 A HN 0.708 nan 8.150 nan 0.000 0.522 131 D N 0.219 120.699 120.400 0.133 0.000 2.725 131 D HA 0.413 5.053 4.640 -0.000 0.000 0.292 131 D C -1.003 175.356 176.300 0.097 0.000 1.288 131 D CA -0.181 53.848 54.000 0.048 0.000 0.784 131 D CB 1.273 42.011 40.800 -0.104 0.000 1.308 131 D HN 0.262 nan 8.370 nan 0.000 0.429 132 T N 1.377 115.917 114.554 -0.023 0.000 2.767 132 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 132 T C -0.764 173.902 174.700 -0.056 0.000 0.973 132 T CA -0.233 61.888 62.100 0.035 0.000 0.996 132 T CB 0.273 69.143 68.868 0.003 0.000 0.927 132 T HN 0.121 nan 8.240 nan 0.000 0.456 133 Y N 3.384 123.693 120.300 0.015 0.000 2.364 133 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 133 Y C -1.936 173.987 175.900 0.038 0.000 0.975 133 Y CA -2.567 55.547 58.100 0.023 0.000 1.089 133 Y CB 1.314 39.782 38.460 0.013 0.000 1.192 133 Y HN 0.450 nan 8.280 nan 0.000 0.454 134 P HA 0.377 nan 4.420 nan 0.000 0.293 134 P C -0.943 176.469 177.300 0.187 0.000 1.300 134 P CA -0.089 63.092 63.100 0.134 0.000 0.792 134 P CB 1.253 33.005 31.700 0.086 0.000 0.925 135 I N 2.942 123.617 120.570 0.175 0.000 2.418 135 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 135 I C -0.082 176.141 176.117 0.176 0.000 1.008 135 I CA -0.220 61.224 61.300 0.240 0.000 1.104 135 I CB 1.993 40.129 38.000 0.227 0.000 1.264 135 I HN 0.243 nan 8.210 nan 0.000 0.438 136 T N 7.485 122.133 114.554 0.156 0.000 2.809 136 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 136 T C -0.162 174.514 174.700 -0.040 0.000 0.992 136 T CA -0.416 61.711 62.100 0.043 0.000 0.957 136 T CB 1.499 70.369 68.868 0.003 0.000 0.942 136 T HN 0.265 nan 8.240 nan 0.000 0.439 137 L N 2.755 123.976 121.223 -0.004 0.000 2.329 137 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 137 L C -0.414 176.464 176.870 0.014 0.000 1.014 137 L CA -1.047 53.777 54.840 -0.027 0.000 0.814 137 L CB 1.741 43.833 42.059 0.054 0.000 1.257 137 L HN 0.484 nan 8.230 nan 0.000 0.424 138 D N 1.873 122.298 120.400 0.041 0.000 2.308 138 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 138 D C -1.108 175.399 176.300 0.346 0.000 1.059 138 D CA -0.185 53.912 54.000 0.162 0.000 0.830 138 D CB 2.074 42.977 40.800 0.173 0.000 1.161 138 D HN 0.072 nan 8.370 nan 0.000 0.494 139 V N 3.784 123.852 119.914 0.257 0.000 2.628 139 V HA 0.580 4.699 4.120 -0.000 0.000 0.306 139 V C -0.386 175.761 176.094 0.089 0.000 1.045 139 V CA -0.898 61.551 62.300 0.249 0.000 0.905 139 V CB 1.950 33.823 31.823 0.084 0.000 0.997 139 V HN 0.429 nan 8.190 nan 0.000 0.436 140 V N 3.263 123.168 119.914 -0.015 0.000 2.735 140 V HA 0.981 5.101 4.120 -0.000 0.000 0.310 140 V C -0.001 175.987 176.094 -0.177 0.000 1.061 140 V CA 0.151 62.283 62.300 -0.281 0.000 0.913 140 V CB 2.035 33.455 31.823 -0.672 0.000 1.005 140 V HN 1.029 nan 8.190 nan 0.000 0.428 141 G N 4.586 113.200 108.800 -0.310 0.000 2.666 141 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 141 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 141 G C -1.914 172.727 174.900 -0.431 0.000 1.412 141 G CA -0.418 44.566 45.100 -0.192 0.000 0.979 141 G HN 0.636 nan 8.290 nan 0.000 0.507 142 Y N 1.914 122.085 120.300 -0.216 0.000 2.385 142 Y HA 0.292 4.841 4.550 -0.000 0.000 0.341 142 Y C 0.827 176.653 175.900 -0.122 0.000 0.965 142 Y CA -0.739 57.223 58.100 -0.230 0.000 1.180 142 Y CB 1.418 39.667 38.460 -0.351 0.000 1.139 142 Y HN 0.273 nan 8.280 nan 0.000 0.502 143 Q N 4.375 124.178 119.800 0.005 0.000 2.311 143 Q HA 0.186 4.526 4.340 -0.000 0.000 0.272 143 Q C -1.701 174.312 176.000 0.021 0.000 1.012 143 Q CA -1.375 54.432 55.803 0.006 0.000 0.891 143 Q CB 0.541 29.268 28.738 -0.019 0.000 1.201 143 Q HN 0.555 nan 8.270 nan 0.000 0.391 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.110 63.100 0.017 0.000 0.800 144 P CB 0.000 31.712 31.700 0.021 0.000 0.726