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 1h2v_1_Z DATA FIRST_RESID 33 DATA SEQUENCE EKLLKKSCTL YVGNLSFYTT EEQIYELFSK SGDIKKIIMG LDKMKKTACG DATA SEQUENCE FCFVEYYSRA DAENAMRYIN GTRLDDRIIR TDWDAGFKEG RQY 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.568 176.600 -0.053 0.000 1.382 33 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 33 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 34 K N 1.285 121.659 120.400 -0.043 0.000 2.228 34 K HA 0.134 4.454 4.320 0.000 0.000 0.202 34 K C 1.785 178.351 176.600 -0.057 0.000 1.051 34 K CA 1.028 57.285 56.287 -0.050 0.000 0.960 34 K CB -0.093 32.386 32.500 -0.035 0.000 0.743 34 K HN 0.240 nan 8.250 nan 0.000 0.458 35 L N 0.122 121.320 121.223 -0.042 0.000 2.049 35 L HA -0.005 4.335 4.340 0.000 0.000 0.203 35 L C 2.081 178.920 176.870 -0.052 0.000 1.074 35 L CA 0.822 55.643 54.840 -0.032 0.000 0.749 35 L CB -0.309 41.746 42.059 -0.006 0.000 0.907 35 L HN 0.125 nan 8.230 nan 0.000 0.439 36 L N -0.214 120.977 121.223 -0.054 0.000 2.351 36 L HA -0.249 4.091 4.340 0.000 0.000 0.220 36 L C 2.113 178.790 176.870 -0.322 0.000 1.127 36 L CA 1.234 56.023 54.840 -0.086 0.000 0.786 36 L CB -0.493 41.546 42.059 -0.033 0.000 0.914 36 L HN 0.258 nan 8.230 nan 0.000 0.443 37 K N -0.386 119.847 120.400 -0.278 0.000 2.426 37 K HA -0.030 4.290 4.320 0.000 0.000 0.193 37 K C 1.398 177.819 176.600 -0.298 0.000 1.028 37 K CA 0.387 56.458 56.287 -0.361 0.000 1.047 37 K CB 0.279 32.641 32.500 -0.229 0.000 0.821 37 K HN 0.081 nan 8.250 nan 0.000 0.513 38 K N -0.106 120.179 120.400 -0.193 0.000 2.412 38 K HA 0.111 4.431 4.320 0.000 0.000 0.202 38 K C 0.407 176.976 176.600 -0.052 0.000 1.102 38 K CA -0.052 56.170 56.287 -0.108 0.000 1.027 38 K CB 1.041 33.509 32.500 -0.053 0.000 0.931 38 K HN -0.097 nan 8.250 nan 0.000 0.557 39 S N -0.440 115.235 115.700 -0.042 0.000 2.573 39 S HA -0.017 4.453 4.470 0.000 0.000 0.277 39 S C 0.589 175.333 174.600 0.241 0.000 1.346 39 S CA -0.204 58.060 58.200 0.107 0.000 1.034 39 S CB 0.340 63.652 63.200 0.187 0.000 0.879 39 S HN 0.417 nan 8.310 nan 0.000 0.528 40 C N 3.363 122.830 119.300 0.279 0.000 3.115 40 C HA 0.393 4.853 4.460 0.000 0.000 0.277 40 C C 0.292 175.486 174.990 0.339 0.000 1.460 40 C CA -0.501 58.722 59.018 0.342 0.000 1.789 40 C CB -1.202 26.681 27.740 0.239 0.000 2.674 40 C HN 0.828 nan 8.230 nan 0.000 0.582 41 T N 2.083 116.838 114.554 0.335 0.000 2.807 41 T HA 0.643 4.993 4.350 0.000 0.000 0.279 41 T C -0.547 174.310 174.700 0.262 0.000 0.993 41 T CA -0.088 62.168 62.100 0.260 0.000 0.970 41 T CB 1.449 70.467 68.868 0.251 0.000 0.950 41 T HN 0.114 nan 8.240 nan 0.000 0.441 42 L N 2.669 123.973 121.223 0.134 0.000 2.346 42 L HA 0.548 4.888 4.340 0.000 0.000 0.274 42 L C -1.021 175.850 176.870 0.000 0.000 1.007 42 L CA -1.307 53.551 54.840 0.029 0.000 0.818 42 L CB 1.618 43.631 42.059 -0.078 0.000 1.284 42 L HN 0.646 nan 8.230 nan 0.000 0.424 43 Y N 2.532 122.750 120.300 -0.137 0.000 2.326 43 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 43 Y C -0.727 175.036 175.900 -0.230 0.000 1.023 43 Y CA -0.552 57.362 58.100 -0.310 0.000 1.143 43 Y CB 1.400 39.692 38.460 -0.280 0.000 1.183 43 Y HN 0.216 nan 8.280 nan 0.000 0.485 44 V N 6.639 126.113 119.914 -0.734 0.000 2.448 44 V HA 0.733 4.853 4.120 0.000 0.000 0.295 44 V C 0.304 176.109 176.094 -0.481 0.000 1.025 44 V CA -0.273 61.770 62.300 -0.428 0.000 0.859 44 V CB 1.120 32.748 31.823 -0.325 0.000 0.988 44 V HN 1.003 nan 8.190 nan 0.000 0.431 45 G N 2.248 110.926 108.800 -0.203 0.000 2.685 45 G HA2 0.530 4.490 3.960 0.000 0.000 0.298 45 G HA3 0.530 4.490 3.960 0.000 0.000 0.298 45 G C 0.095 174.992 174.900 -0.005 0.000 1.277 45 G CA -0.513 44.544 45.100 -0.072 0.000 0.986 45 G HN 0.796 nan 8.290 nan 0.000 0.487 46 N N -2.075 116.639 118.700 0.025 0.000 2.829 46 N HA -0.164 4.576 4.740 0.000 0.000 0.250 46 N C 0.061 175.554 175.510 -0.029 0.000 1.090 46 N CA 0.529 53.576 53.050 -0.005 0.000 0.781 46 N CB -1.649 36.832 38.487 -0.010 0.000 1.124 46 N HN 0.502 nan 8.380 nan 0.000 0.559 47 L N 0.777 121.994 121.223 -0.009 0.000 2.461 47 L HA 0.184 4.524 4.340 0.000 0.000 0.272 47 L C 1.307 178.147 176.870 -0.049 0.000 1.197 47 L CA 0.079 54.913 54.840 -0.010 0.000 0.836 47 L CB 0.621 42.682 42.059 0.004 0.000 1.105 47 L HN 0.368 nan 8.230 nan 0.000 0.477 48 S N 1.470 117.140 115.700 -0.049 0.000 2.593 48 S HA 0.159 4.629 4.470 0.000 0.000 0.269 48 S C 0.853 175.479 174.600 0.042 0.000 1.334 48 S CA -0.371 57.759 58.200 -0.117 0.000 1.015 48 S CB 0.356 63.517 63.200 -0.065 0.000 0.912 48 S HN 0.492 nan 8.310 nan 0.000 0.541 49 F N -0.378 119.544 119.950 -0.046 0.000 2.502 49 F HA 0.008 4.535 4.527 0.000 0.000 0.298 49 F C 1.438 177.352 175.800 0.189 0.000 1.111 49 F CA 0.453 58.459 58.000 0.010 0.000 1.445 49 F CB -0.137 38.836 39.000 -0.045 0.000 1.081 49 F HN 0.692 nan 8.300 nan 0.000 0.558 50 Y N -0.533 119.863 120.300 0.161 0.000 2.466 50 Y HA 0.052 4.602 4.550 0.000 0.000 0.272 50 Y C 0.939 176.871 175.900 0.053 0.000 1.169 50 Y CA -0.581 57.571 58.100 0.087 0.000 1.285 50 Y CB 0.095 38.592 38.460 0.062 0.000 1.078 50 Y HN -0.272 nan 8.280 nan 0.000 0.523 51 T N 1.624 116.299 114.554 0.203 0.000 2.901 51 T HA 0.106 4.457 4.350 0.000 0.000 0.301 51 T C 0.548 175.293 174.700 0.075 0.000 1.012 51 T CA -0.005 62.163 62.100 0.113 0.000 1.135 51 T CB 0.956 69.871 68.868 0.079 0.000 0.936 51 T HN 0.253 nan 8.240 nan 0.000 0.539 52 T N -0.348 114.239 114.554 0.055 0.000 2.949 52 T HA 0.400 4.750 4.350 0.000 0.000 0.287 52 T C 1.213 175.934 174.700 0.036 0.000 1.034 52 T CA -0.973 61.147 62.100 0.033 0.000 1.018 52 T CB 1.603 70.487 68.868 0.026 0.000 1.135 52 T HN 0.621 nan 8.240 nan 0.000 0.532 53 E N 0.168 120.386 120.200 0.030 0.000 2.160 53 E HA -0.225 4.125 4.350 0.000 0.000 0.195 53 E C 1.426 178.131 176.600 0.174 0.000 0.991 53 E CA 1.503 57.941 56.400 0.063 0.000 0.810 53 E CB -0.046 29.693 29.700 0.065 0.000 0.742 53 E HN 0.740 nan 8.360 nan 0.000 0.466 54 E N 0.649 120.925 120.200 0.127 0.000 2.072 54 E HA -0.175 4.176 4.350 0.000 0.000 0.191 54 E C 2.104 178.793 176.600 0.147 0.000 0.985 54 E CA 1.353 57.832 56.400 0.132 0.000 0.801 54 E CB -0.138 29.590 29.700 0.045 0.000 0.750 54 E HN 0.383 nan 8.360 nan 0.000 0.452 55 Q N 0.024 119.888 119.800 0.106 0.000 2.084 55 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 55 Q C 2.217 178.303 176.000 0.142 0.000 0.978 55 Q CA 1.067 56.932 55.803 0.103 0.000 0.844 55 Q CB -0.165 28.620 28.738 0.078 0.000 0.898 55 Q HN 0.308 nan 8.270 nan 0.000 0.426 56 I N -0.461 120.192 120.570 0.138 0.000 2.286 56 I HA -0.279 3.891 4.170 0.000 0.000 0.248 56 I C 1.790 178.018 176.117 0.184 0.000 1.115 56 I CA 1.095 62.497 61.300 0.171 0.000 1.392 56 I CB -0.161 37.828 38.000 -0.019 0.000 1.065 56 I HN 0.181 nan 8.210 nan 0.000 0.418 57 Y N 1.032 121.376 120.300 0.074 0.000 2.145 57 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 57 Y C 2.645 178.603 175.900 0.097 0.000 1.145 57 Y CA 2.059 60.196 58.100 0.061 0.000 1.148 57 Y CB -0.297 38.174 38.460 0.019 0.000 0.981 57 Y HN 0.122 nan 8.280 nan 0.000 0.507 58 E N 0.223 120.573 120.200 0.250 0.000 2.038 58 E HA -0.231 4.119 4.350 0.000 0.000 0.195 58 E C 2.065 178.738 176.600 0.122 0.000 1.000 58 E CA 1.476 57.970 56.400 0.156 0.000 0.803 58 E CB -0.696 29.067 29.700 0.105 0.000 0.750 58 E HN 0.333 nan 8.360 nan 0.000 0.448 59 L N -0.495 120.794 121.223 0.111 0.000 1.976 59 L HA -0.050 4.290 4.340 0.000 0.000 0.209 59 L C 2.118 178.952 176.870 -0.061 0.000 1.071 59 L CA 1.836 56.674 54.840 -0.004 0.000 0.746 59 L CB -0.799 41.222 42.059 -0.062 0.000 0.890 59 L HN 0.204 nan 8.230 nan 0.000 0.432 60 F N -0.744 119.230 119.950 0.040 0.000 2.365 60 F HA -0.061 4.466 4.527 0.000 0.000 0.300 60 F C 2.572 178.478 175.800 0.177 0.000 1.090 60 F CA 1.104 59.160 58.000 0.094 0.000 1.408 60 F CB -0.766 38.228 39.000 -0.011 0.000 1.060 60 F HN 0.037 nan 8.300 nan 0.000 0.534 61 S N -0.382 115.475 115.700 0.262 0.000 2.474 61 S HA -0.127 4.343 4.470 0.000 0.000 0.235 61 S C 1.854 176.570 174.600 0.194 0.000 0.997 61 S CA 0.688 59.038 58.200 0.249 0.000 0.949 61 S CB -0.238 63.095 63.200 0.222 0.000 0.766 61 S HN 0.358 nan 8.310 nan 0.000 0.517 62 K N 1.178 121.655 120.400 0.130 0.000 2.362 62 K HA -0.014 4.306 4.320 0.000 0.000 0.200 62 K C 1.950 178.597 176.600 0.079 0.000 1.046 62 K CA 1.295 57.626 56.287 0.073 0.000 0.952 62 K CB -0.026 32.483 32.500 0.016 0.000 0.753 62 K HN 0.424 nan 8.250 nan 0.000 0.466 63 S N -0.993 114.779 115.700 0.120 0.000 2.523 63 S HA 0.278 4.748 4.470 0.000 0.000 0.217 63 S C 0.609 175.244 174.600 0.058 0.000 0.996 63 S CA -0.006 58.233 58.200 0.066 0.000 0.921 63 S CB 0.937 64.132 63.200 -0.008 0.000 0.829 63 S HN 0.290 nan 8.310 nan 0.000 0.495 64 G N 0.462 109.381 108.800 0.199 0.000 2.359 64 G HA2 0.249 4.209 3.960 0.000 0.000 0.293 64 G HA3 0.249 4.209 3.960 0.000 0.000 0.293 64 G C -2.395 172.747 174.900 0.402 0.000 1.300 64 G CA -0.927 44.316 45.100 0.238 0.000 0.888 64 G HN 0.085 nan 8.290 nan 0.000 0.541 65 D N 0.612 121.240 120.400 0.380 0.000 2.371 65 D HA 0.333 4.974 4.640 0.000 0.000 0.256 65 D C 0.576 177.130 176.300 0.424 0.000 1.193 65 D CA 0.486 54.727 54.000 0.402 0.000 0.881 65 D CB 1.121 42.151 40.800 0.382 0.000 1.143 65 D HN 0.396 nan 8.370 nan 0.000 0.473 66 I N 2.542 123.231 120.570 0.199 0.000 2.371 66 I HA 0.049 4.219 4.170 0.000 0.000 0.290 66 I C 1.783 177.809 176.117 -0.152 0.000 1.028 66 I CA -0.333 60.863 61.300 -0.173 0.000 1.345 66 I CB 1.485 39.260 38.000 -0.375 0.000 1.407 66 I HN 0.281 nan 8.210 nan 0.000 0.501 67 K N 6.075 126.156 120.400 -0.533 0.000 2.098 67 K HA 0.084 4.404 4.320 0.000 0.000 0.203 67 K C 0.500 176.918 176.600 -0.303 0.000 1.051 67 K CA 1.006 56.838 56.287 -0.758 0.000 0.957 67 K CB 0.443 32.279 32.500 -1.108 0.000 0.738 67 K HN 0.586 nan 8.250 nan 0.000 0.447 68 K N 0.061 120.270 120.400 -0.319 0.000 2.578 68 K HA 0.316 4.636 4.320 0.000 0.000 0.269 68 K C -1.863 174.537 176.600 -0.332 0.000 0.941 68 K CA -0.633 55.514 56.287 -0.233 0.000 0.847 68 K CB 1.385 33.766 32.500 -0.197 0.000 1.397 68 K HN 0.008 nan 8.250 nan 0.000 0.422 69 I N 4.263 124.655 120.570 -0.296 0.000 2.545 69 I HA 0.441 4.611 4.170 0.000 0.000 0.292 69 I C -0.787 175.183 176.117 -0.245 0.000 1.040 69 I CA -0.940 60.162 61.300 -0.331 0.000 1.068 69 I CB 1.989 39.731 38.000 -0.431 0.000 1.251 69 I HN 0.467 nan 8.210 nan 0.000 0.424 70 I N 6.285 126.713 120.570 -0.236 0.000 2.439 70 I HA 0.316 4.486 4.170 0.000 0.000 0.283 70 I C -0.335 175.709 176.117 -0.121 0.000 1.023 70 I CA -0.603 60.543 61.300 -0.256 0.000 1.100 70 I CB 1.451 39.108 38.000 -0.571 0.000 1.238 70 I HN 0.354 nan 8.210 nan 0.000 0.445 71 M N 3.861 123.365 119.600 -0.159 0.000 2.242 71 M HA 0.305 4.785 4.480 0.000 0.000 0.344 71 M C 0.673 176.814 176.300 -0.264 0.000 1.140 71 M CA -0.173 55.009 55.300 -0.196 0.000 1.160 71 M CB 0.668 33.169 32.600 -0.165 0.000 1.491 71 M HN 0.610 nan 8.290 nan 0.000 0.459 72 G N 3.244 111.712 108.800 -0.552 0.000 2.339 72 G HA2 0.601 4.561 3.960 0.000 0.000 0.287 72 G HA3 0.601 4.561 3.960 0.000 0.000 0.287 72 G C -0.580 174.029 174.900 -0.486 0.000 1.163 72 G CA -0.558 44.026 45.100 -0.859 0.000 0.872 72 G HN 0.637 nan 8.290 nan 0.000 0.464 73 L N 1.133 122.228 121.223 -0.212 0.000 2.286 73 L HA 0.441 4.781 4.340 0.000 0.000 0.265 73 L C -0.268 176.686 176.870 0.141 0.000 1.012 73 L CA -1.292 53.526 54.840 -0.037 0.000 0.818 73 L CB 1.954 44.036 42.059 0.038 0.000 1.337 73 L HN 0.376 nan 8.230 nan 0.000 0.438 74 D N 0.610 121.061 120.400 0.086 0.000 2.351 74 D HA 0.007 4.647 4.640 0.000 0.000 0.251 74 D C 0.734 177.120 176.300 0.144 0.000 1.137 74 D CA 0.109 54.162 54.000 0.088 0.000 0.879 74 D CB 1.360 42.153 40.800 -0.013 0.000 1.181 74 D HN 0.464 nan 8.370 nan 0.000 0.448 75 K N 2.968 123.425 120.400 0.096 0.000 2.281 75 K HA -0.190 4.130 4.320 0.000 0.000 0.203 75 K C 1.136 177.649 176.600 -0.145 0.000 1.046 75 K CA 1.171 57.374 56.287 -0.139 0.000 0.938 75 K CB 0.140 32.556 32.500 -0.140 0.000 0.737 75 K HN 0.393 nan 8.250 nan 0.000 0.458 76 M N 0.022 119.591 119.600 -0.052 0.000 2.749 76 M HA 0.084 4.564 4.480 0.000 0.000 0.240 76 M C 1.450 177.736 176.300 -0.023 0.000 1.285 76 M CA 1.331 56.603 55.300 -0.046 0.000 1.267 76 M CB 0.253 32.834 32.600 -0.032 0.000 1.184 76 M HN -0.147 nan 8.290 nan 0.000 0.526 77 K N 0.062 120.454 120.400 -0.014 0.000 2.365 77 K HA 0.015 4.335 4.320 0.000 0.000 0.199 77 K C -0.014 176.588 176.600 0.003 0.000 1.045 77 K CA 0.413 56.693 56.287 -0.011 0.000 0.962 77 K CB 0.131 32.617 32.500 -0.024 0.000 0.759 77 K HN 0.071 nan 8.250 nan 0.000 0.469 78 K N 1.020 121.437 120.400 0.029 0.000 3.192 78 K HA -0.111 4.209 4.320 0.000 0.000 0.278 78 K C -0.653 175.955 176.600 0.014 0.000 1.164 78 K CA 1.329 57.654 56.287 0.063 0.000 0.816 78 K CB -2.617 29.918 32.500 0.059 0.000 1.256 78 K HN 0.573 nan 8.250 nan 0.000 0.497 79 T N -2.332 112.208 114.554 -0.023 0.000 2.823 79 T HA 0.716 5.066 4.350 0.000 0.000 0.279 79 T C 0.417 175.034 174.700 -0.138 0.000 0.998 79 T CA -0.298 61.757 62.100 -0.075 0.000 0.994 79 T CB 2.098 70.908 68.868 -0.097 0.000 0.960 79 T HN 0.353 nan 8.240 nan 0.000 0.448 80 A N 1.296 124.033 122.820 -0.139 0.000 2.598 80 A HA 0.232 4.553 4.320 0.000 0.000 0.239 80 A C 1.359 178.761 177.584 -0.304 0.000 1.032 80 A CA -0.109 51.829 52.037 -0.165 0.000 0.760 80 A CB -0.864 18.112 19.000 -0.039 0.000 0.946 80 A HN 1.419 nan 8.150 nan 0.000 0.512 81 C N 0.626 119.813 119.300 -0.188 0.000 3.125 81 C HA 0.649 5.109 4.460 0.000 0.000 0.284 81 C C 1.381 176.646 174.990 0.458 0.000 1.386 81 C CA -0.235 58.781 59.018 -0.002 0.000 1.763 81 C CB -0.797 27.006 27.740 0.104 0.000 2.377 81 C HN 2.322 nan 8.230 nan 0.000 0.620 82 G N 1.072 110.084 108.800 0.352 0.000 2.140 82 G HA2 -0.045 3.915 3.960 0.000 0.000 0.211 82 G HA3 -0.045 3.915 3.960 0.000 0.000 0.211 82 G C -0.419 174.597 174.900 0.193 0.000 1.013 82 G CA 0.333 45.610 45.100 0.294 0.000 0.705 82 G HN 1.422 nan 8.290 nan 0.000 0.508 83 F N -2.040 117.885 119.950 -0.041 0.000 2.773 83 F HA 0.791 5.318 4.527 0.000 0.000 0.314 83 F C -0.119 175.499 175.800 -0.302 0.000 1.160 83 F CA -1.237 56.600 58.000 -0.270 0.000 0.920 83 F CB 0.536 39.318 39.000 -0.363 0.000 1.323 83 F HN 0.963 nan 8.300 nan 0.000 0.457 84 C N -0.472 118.650 119.300 -0.297 0.000 3.259 84 C HA 0.835 5.295 4.460 0.000 0.000 0.344 84 C C -2.008 172.712 174.990 -0.449 0.000 1.401 84 C CA -1.247 57.602 59.018 -0.282 0.000 1.219 84 C CB 1.116 28.691 27.740 -0.275 0.000 1.521 84 C HN 0.938 nan 8.230 nan 0.000 0.455 85 F N 0.665 120.507 119.950 -0.180 0.000 2.508 85 F HA 0.744 5.271 4.527 0.000 0.000 0.325 85 F C 0.072 175.677 175.800 -0.325 0.000 1.090 85 F CA -0.790 57.117 58.000 -0.155 0.000 0.945 85 F CB 2.224 41.214 39.000 -0.017 0.000 1.156 85 F HN 0.547 nan 8.300 nan 0.000 0.463 86 V N 2.320 122.112 119.914 -0.203 0.000 2.443 86 V HA 0.330 4.450 4.120 0.000 0.000 0.293 86 V C -0.670 175.246 176.094 -0.296 0.000 1.021 86 V CA -0.823 61.219 62.300 -0.431 0.000 0.848 86 V CB 1.620 32.992 31.823 -0.753 0.000 0.998 86 V HN 0.753 nan 8.190 nan 0.000 0.424 87 E N 3.561 123.555 120.200 -0.344 0.000 2.158 87 E HA 0.529 4.880 4.350 0.000 0.000 0.271 87 E C -1.679 174.701 176.600 -0.366 0.000 0.911 87 E CA -0.510 55.758 56.400 -0.219 0.000 0.767 87 E CB 1.447 31.047 29.700 -0.168 0.000 1.120 87 E HN 0.607 nan 8.360 nan 0.000 0.405 88 Y N 2.037 122.287 120.300 -0.083 0.000 2.488 88 Y HA 0.158 4.708 4.550 0.000 0.000 0.325 88 Y C 0.520 176.375 175.900 -0.076 0.000 1.204 88 Y CA -0.401 57.664 58.100 -0.058 0.000 1.229 88 Y CB 0.761 39.259 38.460 0.063 0.000 1.274 88 Y HN 0.620 nan 8.280 nan 0.000 0.493 89 Y N -0.108 120.334 120.300 0.238 0.000 2.314 89 Y HA -0.052 4.498 4.550 0.000 0.000 0.293 89 Y C 1.152 177.142 175.900 0.150 0.000 1.129 89 Y CA 0.898 59.091 58.100 0.154 0.000 1.201 89 Y CB 0.092 38.626 38.460 0.124 0.000 0.999 89 Y HN 0.430 nan 8.280 nan 0.000 0.541 90 S N -1.080 114.811 115.700 0.319 0.000 2.568 90 S HA 0.452 4.922 4.470 0.000 0.000 0.293 90 S C 0.606 175.312 174.600 0.176 0.000 1.089 90 S CA -1.011 57.314 58.200 0.208 0.000 0.945 90 S CB 2.590 65.887 63.200 0.162 0.000 1.077 90 S HN 0.119 nan 8.310 nan 0.000 0.485 91 R N 2.008 122.594 120.500 0.143 0.000 2.091 91 R HA 0.010 4.350 4.340 0.000 0.000 0.238 91 R C 2.263 178.644 176.300 0.134 0.000 1.136 91 R CA 2.346 58.536 56.100 0.150 0.000 0.959 91 R CB -1.385 28.963 30.300 0.080 0.000 0.856 91 R HN 0.891 nan 8.270 nan 0.000 0.437 92 A N 0.589 123.459 122.820 0.083 0.000 1.948 92 A HA -0.202 4.118 4.320 0.000 0.000 0.220 92 A C 1.645 179.227 177.584 -0.004 0.000 1.177 92 A CA 2.094 54.164 52.037 0.056 0.000 0.636 92 A CB -0.682 18.348 19.000 0.050 0.000 0.815 92 A HN 0.479 nan 8.150 nan 0.000 0.449 93 D N -0.172 120.187 120.400 -0.068 0.000 2.149 93 D HA 0.049 4.689 4.640 0.000 0.000 0.201 93 D C 2.186 178.085 176.300 -0.668 0.000 0.972 93 D CA 1.381 55.203 54.000 -0.297 0.000 0.835 93 D CB -0.442 40.215 40.800 -0.238 0.000 0.966 93 D HN 0.435 nan 8.370 nan 0.000 0.476 94 A N 1.031 123.566 122.820 -0.476 0.000 1.930 94 A HA -0.172 4.148 4.320 0.000 0.000 0.217 94 A C 2.009 179.474 177.584 -0.199 0.000 1.175 94 A CA 1.204 53.031 52.037 -0.350 0.000 0.627 94 A CB -0.411 18.696 19.000 0.179 0.000 0.815 94 A HN 0.186 nan 8.150 nan 0.000 0.443 95 E N 0.053 120.303 120.200 0.083 0.000 2.072 95 E HA -0.161 4.189 4.350 0.000 0.000 0.191 95 E C 1.516 178.067 176.600 -0.083 0.000 0.985 95 E CA 1.016 57.502 56.400 0.144 0.000 0.801 95 E CB -0.240 29.599 29.700 0.232 0.000 0.750 95 E HN 0.506 nan 8.360 nan 0.000 0.452 96 N N 0.756 119.398 118.700 -0.097 0.000 2.309 96 N HA -0.095 4.645 4.740 0.000 0.000 0.182 96 N C 1.636 177.061 175.510 -0.143 0.000 1.018 96 N CA 1.053 54.049 53.050 -0.089 0.000 0.876 96 N CB -0.109 38.422 38.487 0.074 0.000 0.972 96 N HN 0.134 nan 8.380 nan 0.000 0.434 97 A N 0.979 123.692 122.820 -0.178 0.000 1.897 97 A HA -0.036 4.284 4.320 0.000 0.000 0.215 97 A C 2.202 179.684 177.584 -0.170 0.000 1.181 97 A CA 0.964 52.932 52.037 -0.114 0.000 0.620 97 A CB -0.251 18.769 19.000 0.033 0.000 0.821 97 A HN 0.084 nan 8.150 nan 0.000 0.443 98 M N -0.497 118.947 119.600 -0.261 0.000 2.213 98 M HA -0.086 4.394 4.480 0.000 0.000 0.263 98 M C 2.165 178.304 176.300 -0.270 0.000 1.062 98 M CA 1.381 56.506 55.300 -0.291 0.000 1.105 98 M CB -1.032 31.329 32.600 -0.399 0.000 1.385 98 M HN 0.422 nan 8.290 nan 0.000 0.417 99 R N -1.232 119.024 120.500 -0.406 0.000 2.075 99 R HA -0.112 4.229 4.340 0.000 0.000 0.226 99 R C 1.612 177.490 176.300 -0.702 0.000 1.114 99 R CA 1.329 57.024 56.100 -0.675 0.000 0.972 99 R CB -0.035 29.542 30.300 -1.204 0.000 0.869 99 R HN 0.350 nan 8.270 nan 0.000 0.437 100 Y N -1.216 119.044 120.300 -0.066 0.000 2.483 100 Y HA 0.204 4.755 4.550 0.000 0.000 0.258 100 Y C 1.797 177.630 175.900 -0.111 0.000 1.083 100 Y CA -0.322 57.733 58.100 -0.076 0.000 1.283 100 Y CB 0.342 38.761 38.460 -0.068 0.000 1.178 100 Y HN -0.091 nan 8.280 nan 0.000 0.515 101 I N -0.178 120.353 120.570 -0.065 0.000 2.494 101 I HA -0.067 4.103 4.170 0.000 0.000 0.250 101 I C 0.653 176.683 176.117 -0.146 0.000 1.112 101 I CA 0.280 61.468 61.300 -0.188 0.000 1.438 101 I CB -1.154 36.588 38.000 -0.432 0.000 1.111 101 I HN 0.136 nan 8.210 nan 0.000 0.431 102 N N 1.985 120.621 118.700 -0.107 0.000 2.356 102 N HA 0.057 4.797 4.740 0.000 0.000 0.252 102 N C 1.144 176.623 175.510 -0.052 0.000 1.241 102 N CA 1.549 54.559 53.050 -0.067 0.000 0.861 102 N CB 0.368 38.804 38.487 -0.085 0.000 1.075 102 N HN 0.493 nan 8.380 nan 0.000 0.461 103 G N 1.151 109.931 108.800 -0.033 0.000 2.148 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 103 G C 0.260 175.145 174.900 -0.025 0.000 0.981 103 G CA 0.915 46.001 45.100 -0.024 0.000 0.670 103 G HN 1.042 nan 8.290 nan 0.000 0.528 104 T N -2.686 111.846 114.554 -0.038 0.000 2.919 104 T HA 0.790 5.141 4.350 0.000 0.000 0.282 104 T C 0.230 174.907 174.700 -0.037 0.000 1.020 104 T CA -0.803 61.274 62.100 -0.038 0.000 0.994 104 T CB 1.906 70.743 68.868 -0.052 0.000 1.180 104 T HN 0.409 nan 8.240 nan 0.000 0.566 105 R N -0.230 120.250 120.500 -0.033 0.000 2.536 105 R HA 0.741 5.082 4.340 0.000 0.000 0.279 105 R C -1.313 174.974 176.300 -0.022 0.000 1.001 105 R CA -0.927 55.159 56.100 -0.024 0.000 1.027 105 R CB 1.009 31.299 30.300 -0.018 0.000 1.096 105 R HN 0.473 nan 8.270 nan 0.000 0.502 106 L N 2.042 123.261 121.223 -0.007 0.000 2.516 106 L HA 0.204 4.544 4.340 0.000 0.000 0.267 106 L C -1.023 175.855 176.870 0.013 0.000 0.957 106 L CA -0.053 54.793 54.840 0.010 0.000 0.860 106 L CB 1.635 43.714 42.059 0.033 0.000 1.265 106 L HN 0.718 nan 8.230 nan 0.000 0.403 107 D N 3.352 123.764 120.400 0.020 0.000 2.772 107 D HA -0.236 4.404 4.640 0.000 0.000 0.233 107 D C 0.626 176.928 176.300 0.003 0.000 1.143 107 D CA 1.649 55.663 54.000 0.023 0.000 0.700 107 D CB -0.696 40.127 40.800 0.039 0.000 1.076 107 D HN 0.945 nan 8.370 nan 0.000 0.430 108 D N -1.418 118.981 120.400 -0.002 0.000 3.012 108 D HA -0.254 4.386 4.640 0.000 0.000 0.222 108 D C -0.443 175.844 176.300 -0.021 0.000 1.167 108 D CA 1.344 55.337 54.000 -0.011 0.000 0.854 108 D CB -0.448 40.346 40.800 -0.010 0.000 1.107 108 D HN 0.651 nan 8.370 nan 0.000 0.421 109 R N 0.135 120.622 120.500 -0.023 0.000 2.562 109 R HA 0.492 4.832 4.340 0.000 0.000 0.298 109 R C 0.076 176.363 176.300 -0.022 0.000 0.961 109 R CA -1.087 54.994 56.100 -0.032 0.000 0.881 109 R CB 1.405 31.677 30.300 -0.047 0.000 1.159 109 R HN 0.060 nan 8.270 nan 0.000 0.450 110 I N 5.488 126.045 120.570 -0.023 0.000 2.452 110 I HA 0.106 4.276 4.170 0.000 0.000 0.287 110 I C 0.851 176.960 176.117 -0.012 0.000 1.079 110 I CA 0.116 61.405 61.300 -0.017 0.000 1.387 110 I CB 0.007 37.997 38.000 -0.016 0.000 1.404 110 I HN 0.587 nan 8.210 nan 0.000 0.522 111 I N 5.994 126.561 120.570 -0.005 0.000 2.783 111 I HA 0.607 4.777 4.170 0.000 0.000 0.312 111 I C -0.273 175.851 176.117 0.012 0.000 0.988 111 I CA -0.899 60.408 61.300 0.011 0.000 1.182 111 I CB 1.388 39.414 38.000 0.044 0.000 1.368 111 I HN 0.473 nan 8.210 nan 0.000 0.511 112 R N 2.120 122.631 120.500 0.019 0.000 2.621 112 R HA 0.557 4.897 4.340 0.000 0.000 0.292 112 R C -1.022 175.291 176.300 0.021 0.000 0.969 112 R CA -0.730 55.379 56.100 0.016 0.000 0.887 112 R CB 2.307 32.620 30.300 0.021 0.000 1.180 112 R HN 0.866 nan 8.270 nan 0.000 0.450 113 T N -1.473 113.084 114.554 0.005 0.000 2.887 113 T HA 0.534 4.885 4.350 0.000 0.000 0.288 113 T C -0.693 173.968 174.700 -0.065 0.000 1.021 113 T CA -0.898 61.190 62.100 -0.020 0.000 1.000 113 T CB 2.163 71.027 68.868 -0.007 0.000 1.034 113 T HN 0.365 nan 8.240 nan 0.000 0.467 114 D N 0.686 121.055 120.400 -0.052 0.000 2.756 114 D HA 0.209 4.849 4.640 0.000 0.000 0.226 114 D C -0.783 175.499 176.300 -0.029 0.000 1.186 114 D CA -0.450 53.528 54.000 -0.038 0.000 0.845 114 D CB 1.741 42.580 40.800 0.065 0.000 1.610 114 D HN 0.613 nan 8.370 nan 0.000 0.465 115 W N 1.193 122.536 121.300 0.071 0.000 2.148 115 W HA 0.134 4.794 4.660 0.000 0.000 0.347 115 W C 0.890 177.459 176.519 0.084 0.000 1.288 115 W CA 0.360 57.751 57.345 0.077 0.000 1.252 115 W CB 0.551 30.041 29.460 0.050 0.000 1.156 115 W HN 0.095 nan 8.180 nan 0.000 0.580 116 D N 0.712 121.346 120.400 0.389 0.000 2.879 116 D HA 0.288 4.928 4.640 0.000 0.000 0.236 116 D C 0.551 177.001 176.300 0.251 0.000 1.171 116 D CA -0.276 53.894 54.000 0.283 0.000 0.868 116 D CB 2.189 43.193 40.800 0.340 0.000 1.598 116 D HN 0.430 nan 8.370 nan 0.000 0.497 117 A N 2.292 125.213 122.820 0.169 0.000 1.986 117 A HA 0.285 4.605 4.320 0.000 0.000 0.220 117 A C 1.135 178.792 177.584 0.122 0.000 1.171 117 A CA 1.687 53.793 52.037 0.115 0.000 0.640 117 A CB -0.470 18.567 19.000 0.063 0.000 0.811 117 A HN 0.902 nan 8.150 nan 0.000 0.451 118 G N -3.094 105.802 108.800 0.160 0.000 2.312 118 G HA2 0.326 4.286 3.960 0.000 0.000 0.347 118 G HA3 0.326 4.286 3.960 0.000 0.000 0.347 118 G C -0.616 174.338 174.900 0.089 0.000 1.564 118 G CA -0.427 44.759 45.100 0.143 0.000 0.981 118 G HN 0.810 nan 8.290 nan 0.000 0.678 119 F N 1.306 121.179 119.950 -0.128 0.000 2.459 119 F HA 0.677 5.205 4.527 0.000 0.000 0.346 119 F C 0.512 176.168 175.800 -0.240 0.000 1.128 119 F CA 0.274 58.033 58.000 -0.401 0.000 1.268 119 F CB 0.744 39.397 39.000 -0.579 0.000 1.161 119 F HN 0.402 nan 8.300 nan 0.000 0.583 120 K N 3.759 123.343 120.400 -1.359 0.000 2.427 120 K HA 0.173 4.493 4.320 0.000 0.000 0.252 120 K C -1.176 174.666 176.600 -1.264 0.000 0.931 120 K CA -1.151 54.594 56.287 -0.902 0.000 0.793 120 K CB 1.862 34.088 32.500 -0.458 0.000 1.211 120 K HN 0.539 nan 8.250 nan 0.000 0.426 121 E N 0.680 120.522 120.200 -0.596 0.000 2.608 121 E HA 0.002 4.352 4.350 0.000 0.000 0.259 121 E C 0.885 177.351 176.600 -0.224 0.000 0.951 121 E CA 2.208 58.450 56.400 -0.263 0.000 0.945 121 E CB 0.167 29.843 29.700 -0.040 0.000 0.916 121 E HN 0.729 nan 8.360 nan 0.000 0.477 122 G N 5.331 114.090 108.800 -0.068 0.000 2.308 122 G HA2 -0.312 3.649 3.960 0.000 0.000 0.221 122 G HA3 -0.312 3.649 3.960 0.000 0.000 0.221 122 G C 1.129 176.080 174.900 0.084 0.000 1.032 122 G CA 0.243 45.397 45.100 0.090 0.000 0.623 122 G HN 0.534 nan 8.290 nan 0.000 0.506 123 R N 1.198 121.617 120.500 -0.136 0.000 2.339 123 R HA -0.005 4.335 4.340 0.000 0.000 0.199 123 R C 2.399 178.928 176.300 0.382 0.000 1.018 123 R CA 1.225 57.355 56.100 0.050 0.000 1.036 123 R CB -0.120 30.112 30.300 -0.113 0.000 0.899 123 R HN 0.758 nan 8.270 nan 0.000 0.473 124 Q N -0.347 119.612 119.800 0.265 0.000 2.444 124 Q HA -0.047 4.294 4.340 0.000 0.000 0.206 124 Q C -0.264 175.743 176.000 0.011 0.000 0.948 124 Q CA 0.740 56.685 55.803 0.238 0.000 0.946 124 Q CB 0.110 28.810 28.738 -0.065 0.000 1.027 124 Q HN 0.230 nan 8.270 nan 0.000 0.513 125 Y N 0.000 120.533 120.300 0.388 0.000 2.660 125 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 125 Y CA 0.000 58.278 58.100 0.296 0.000 1.940 125 Y CB 0.000 38.561 38.460 0.168 0.000 1.050 125 Y HN 0.000 nan 8.280 nan 0.000 0.758