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 3of6_1_F DATA FIRST_RESID 8 DATA SEQUENCE TPFPSLAPPI MLLVDGKQQM VVVcLVLDVA PPGLDSPIWF SAGNGSALDA DATA SEQUENCE FTYGPSPATD GTWTNLAHLS LPSEELASWE PLVcHTGPGA EGHSRSTQPM DATA SEQUENCE HLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.736 174.700 0.061 0.000 1.109 8 T CA 0.000 62.118 62.100 0.029 0.000 1.349 8 T CB 0.000 68.882 68.868 0.023 0.000 0.612 9 P HA 0.388 nan 4.420 nan 0.000 0.265 9 P C -1.109 176.263 177.300 0.121 0.000 1.193 9 P CA -0.201 62.939 63.100 0.068 0.000 0.765 9 P CB 0.064 31.774 31.700 0.016 0.000 0.823 10 F N 5.689 125.621 119.950 -0.030 0.000 2.434 10 F HA 0.488 5.015 4.527 -0.000 0.000 0.355 10 F C -2.740 173.028 175.800 -0.053 0.000 1.115 10 F CA -3.217 54.759 58.000 -0.039 0.000 1.010 10 F CB 1.442 40.428 39.000 -0.024 0.000 1.234 10 F HN 0.158 nan 8.300 nan 0.000 0.439 11 P HA 0.307 nan 4.420 nan 0.000 0.275 11 P C -1.394 175.379 177.300 -0.878 0.000 1.227 11 P CA -0.206 62.530 63.100 -0.606 0.000 0.781 11 P CB 1.345 32.765 31.700 -0.467 0.000 0.906 12 S N 2.207 117.593 115.700 -0.523 0.000 2.649 12 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 12 S C -0.989 173.514 174.600 -0.160 0.000 1.176 12 S CA -0.871 57.109 58.200 -0.368 0.000 0.988 12 S CB 0.216 63.265 63.200 -0.253 0.000 1.071 12 S HN 0.174 nan 8.310 nan 0.000 0.478 13 L N 3.258 124.415 121.223 -0.109 0.000 2.265 13 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 13 L C 0.762 177.637 176.870 0.010 0.000 1.058 13 L CA -0.488 54.341 54.840 -0.019 0.000 0.809 13 L CB 1.191 43.246 42.059 -0.007 0.000 1.179 13 L HN 0.977 nan 8.230 nan 0.000 0.429 14 A N 5.967 128.807 122.820 0.033 0.000 2.322 14 A HA 0.614 4.934 4.320 -0.000 0.000 0.269 14 A C -2.290 175.314 177.584 0.034 0.000 1.094 14 A CA -1.409 50.648 52.037 0.033 0.000 0.807 14 A CB -0.099 18.922 19.000 0.035 0.000 1.047 14 A HN 0.468 nan 8.150 nan 0.000 0.487 15 P HA 0.163 nan 4.420 nan 0.000 0.261 15 P C -2.302 175.014 177.300 0.026 0.000 1.173 15 P CA -0.178 62.939 63.100 0.027 0.000 0.760 15 P CB -0.344 31.370 31.700 0.023 0.000 0.783 16 P HA 0.169 nan 4.420 nan 0.000 0.269 16 P C -0.391 176.919 177.300 0.016 0.000 1.215 16 P CA 0.184 63.296 63.100 0.021 0.000 0.780 16 P CB 0.400 32.114 31.700 0.024 0.000 0.898 17 I N 1.529 122.106 120.570 0.011 0.000 2.846 17 I HA 0.427 4.596 4.170 -0.000 0.000 0.307 17 I C -0.938 175.183 176.117 0.006 0.000 1.053 17 I CA -1.047 60.257 61.300 0.007 0.000 1.050 17 I CB 1.591 39.592 38.000 0.001 0.000 1.239 17 I HN 0.134 nan 8.210 nan 0.000 0.439 18 M N 6.948 126.550 119.600 0.005 0.000 2.227 18 M HA 0.503 4.983 4.480 -0.000 0.000 0.335 18 M C -1.021 175.279 176.300 0.000 0.000 1.053 18 M CA -0.311 54.992 55.300 0.005 0.000 0.973 18 M CB 1.065 33.670 32.600 0.008 0.000 1.623 18 M HN 0.382 nan 8.290 nan 0.000 0.434 19 L N 2.534 123.756 121.223 -0.001 0.000 2.257 19 L HA 0.710 5.050 4.340 -0.000 0.000 0.257 19 L C -1.130 175.738 176.870 -0.003 0.000 1.033 19 L CA -1.207 53.630 54.840 -0.005 0.000 0.835 19 L CB 2.353 44.404 42.059 -0.012 0.000 1.398 19 L HN 0.469 nan 8.230 nan 0.000 0.429 20 L N 0.453 121.673 121.223 -0.005 0.000 2.343 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 20 L C -0.152 176.715 176.870 -0.005 0.000 0.996 20 L CA -0.046 54.792 54.840 -0.003 0.000 0.831 20 L CB 1.545 43.602 42.059 -0.003 0.000 1.232 20 L HN 0.385 nan 8.230 nan 0.000 0.413 21 V N 2.186 122.098 119.914 -0.003 0.000 2.943 21 V HA 0.276 4.396 4.120 -0.000 0.000 0.211 21 V C -0.155 175.937 176.094 -0.004 0.000 1.187 21 V CA 0.234 62.531 62.300 -0.005 0.000 1.278 21 V CB 0.010 31.831 31.823 -0.004 0.000 1.008 21 V HN 0.676 nan 8.190 nan 0.000 0.509 22 D N 0.167 120.567 120.400 -0.001 0.000 2.683 22 D HA 0.450 5.090 4.640 -0.000 0.000 0.309 22 D C 0.920 177.221 176.300 0.002 0.000 1.238 22 D CA 0.775 54.775 54.000 -0.000 0.000 0.936 22 D CB 0.295 41.096 40.800 0.000 0.000 1.001 22 D HN 0.702 nan 8.370 nan 0.000 0.505 23 G N 1.557 110.358 108.800 0.002 0.000 2.168 23 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 23 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 23 G C 0.337 175.240 174.900 0.006 0.000 0.977 23 G CA 0.183 45.285 45.100 0.003 0.000 0.659 23 G HN 0.392 nan 8.290 nan 0.000 0.533 24 K N 0.023 120.427 120.400 0.006 0.000 2.324 24 K HA 0.477 4.796 4.320 -0.000 0.000 0.253 24 K C -0.005 176.601 176.600 0.010 0.000 0.932 24 K CA -0.746 55.547 56.287 0.010 0.000 0.799 24 K CB 1.966 34.474 32.500 0.013 0.000 1.154 24 K HN 0.217 nan 8.250 nan 0.000 0.425 25 Q N 2.464 122.271 119.800 0.012 0.000 2.313 25 Q HA 0.014 4.354 4.340 -0.000 0.000 0.266 25 Q C -0.993 175.017 176.000 0.016 0.000 0.989 25 Q CA 0.028 55.838 55.803 0.013 0.000 0.890 25 Q CB 0.919 29.666 28.738 0.014 0.000 1.200 25 Q HN 0.353 nan 8.270 nan 0.000 0.396 26 Q N 3.725 123.533 119.800 0.012 0.000 2.322 26 Q HA 0.350 4.690 4.340 -0.000 0.000 0.265 26 Q C -1.346 174.662 176.000 0.013 0.000 0.985 26 Q CA -0.622 55.189 55.803 0.013 0.000 0.849 26 Q CB 1.405 30.147 28.738 0.006 0.000 1.274 26 Q HN 0.711 nan 8.270 nan 0.000 0.449 27 M N 4.838 124.449 119.600 0.018 0.000 2.105 27 M HA 0.499 4.979 4.480 -0.000 0.000 0.350 27 M C -1.830 174.470 176.300 0.001 0.000 1.308 27 M CA -0.265 55.044 55.300 0.015 0.000 1.108 27 M CB 0.622 33.240 32.600 0.030 0.000 1.622 27 M HN 0.331 nan 8.290 nan 0.000 0.468 28 V N 6.066 125.980 119.914 -0.000 0.000 2.540 28 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 28 V C -0.662 175.429 176.094 -0.006 0.000 1.035 28 V CA -0.739 61.560 62.300 -0.002 0.000 0.873 28 V CB 1.593 33.422 31.823 0.009 0.000 0.992 28 V HN 0.769 nan 8.190 nan 0.000 0.428 29 V N 5.159 125.053 119.914 -0.034 0.000 3.126 29 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 29 V C -1.182 174.922 176.094 0.016 0.000 1.138 29 V CA -0.473 61.813 62.300 -0.024 0.000 1.034 29 V CB 2.630 34.415 31.823 -0.062 0.000 1.075 29 V HN 0.701 nan 8.190 nan 0.000 0.442 30 V N 3.447 123.417 119.914 0.094 0.000 2.932 30 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 30 V C -1.092 175.145 176.094 0.239 0.000 1.147 30 V CA -0.401 62.018 62.300 0.198 0.000 0.951 30 V CB 1.690 33.609 31.823 0.159 0.000 1.031 30 V HN 1.191 nan 8.190 nan 0.000 0.426 31 c N 7.398 126.197 118.600 0.332 0.000 2.379 31 c HA 0.846 5.416 4.570 -0.000 0.000 0.323 31 c C -0.977 173.148 174.090 0.059 0.000 1.262 31 c CA -0.635 55.779 56.329 0.141 0.000 1.581 31 c CB 0.686 43.185 42.510 -0.018 0.000 2.221 31 c HN 0.956 nan 8.230 nan 0.000 0.497 32 L N 7.159 128.374 121.223 -0.013 0.000 2.377 32 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 32 L C -0.485 176.352 176.870 -0.056 0.000 0.991 32 L CA -0.056 54.780 54.840 -0.006 0.000 0.851 32 L CB 1.466 43.537 42.059 0.020 0.000 1.218 32 L HN 0.603 nan 8.230 nan 0.000 0.420 33 V N 6.848 126.734 119.914 -0.048 0.000 2.406 33 V HA 0.487 4.607 4.120 -0.000 0.000 0.272 33 V C -0.144 175.978 176.094 0.046 0.000 1.043 33 V CA -0.281 61.988 62.300 -0.051 0.000 0.915 33 V CB 0.880 32.660 31.823 -0.072 0.000 0.988 33 V HN 0.768 nan 8.190 nan 0.000 0.466 34 L N 4.784 126.075 121.223 0.113 0.000 2.416 34 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 34 L C 0.628 177.585 176.870 0.145 0.000 1.065 34 L CA -0.784 54.146 54.840 0.150 0.000 0.798 34 L CB 0.522 42.705 42.059 0.207 0.000 1.267 34 L HN 0.731 nan 8.230 nan 0.000 0.467 35 D N 0.437 120.912 120.400 0.125 0.000 2.737 35 D HA -0.139 4.501 4.640 -0.000 0.000 0.238 35 D C -0.973 175.394 176.300 0.112 0.000 1.157 35 D CA 0.304 54.369 54.000 0.109 0.000 0.694 35 D CB -0.434 40.417 40.800 0.085 0.000 1.021 35 D HN 0.173 nan 8.370 nan 0.000 0.420 36 V N -0.410 119.595 119.914 0.151 0.000 2.966 36 V HA 0.927 5.047 4.120 -0.000 0.000 0.317 36 V C 0.953 177.118 176.094 0.117 0.000 1.070 36 V CA -0.372 62.006 62.300 0.129 0.000 1.008 36 V CB 1.878 33.794 31.823 0.155 0.000 1.070 36 V HN 0.448 nan 8.190 nan 0.000 0.457 37 A N 2.403 125.203 122.820 -0.033 0.000 2.356 37 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 37 A C -2.731 174.555 177.584 -0.497 0.000 1.119 37 A CA -2.014 49.903 52.037 -0.200 0.000 0.790 37 A CB 1.227 20.151 19.000 -0.127 0.000 1.273 37 A HN 0.649 nan 8.150 nan 0.000 0.452 38 P HA 0.203 nan 4.420 nan 0.000 0.260 38 P C -2.549 174.439 177.300 -0.521 0.000 1.207 38 P CA -0.463 61.985 63.100 -1.086 0.000 0.780 38 P CB -0.606 30.557 31.700 -0.895 0.000 0.789 39 P HA 0.242 nan 4.420 nan 0.000 0.271 39 P C 0.906 178.104 177.300 -0.169 0.000 1.226 39 P CA 0.895 63.867 63.100 -0.214 0.000 0.765 39 P CB 0.301 31.912 31.700 -0.147 0.000 0.835 40 G N 2.907 111.634 108.800 -0.123 0.000 2.645 40 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 40 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 40 G C -0.593 174.256 174.900 -0.084 0.000 1.322 40 G CA -0.730 44.305 45.100 -0.108 0.000 0.898 40 G HN 0.547 nan 8.290 nan 0.000 0.573 41 L N 1.462 122.642 121.223 -0.072 0.000 2.448 41 L HA 0.203 4.543 4.340 -0.000 0.000 0.278 41 L C 0.870 177.714 176.870 -0.045 0.000 1.201 41 L CA -0.435 54.376 54.840 -0.049 0.000 1.036 41 L CB -0.144 41.894 42.059 -0.036 0.000 1.325 41 L HN 0.606 nan 8.230 nan 0.000 0.441 42 D N 1.269 121.645 120.400 -0.040 0.000 2.406 42 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 42 D C -0.071 176.239 176.300 0.016 0.000 1.196 42 D CA 0.361 54.348 54.000 -0.022 0.000 0.881 42 D CB 0.890 41.683 40.800 -0.012 0.000 1.205 42 D HN 0.256 nan 8.370 nan 0.000 0.453 43 S N 3.189 118.908 115.700 0.032 0.000 2.457 43 S HA 0.344 4.814 4.470 -0.000 0.000 0.216 43 S C -2.344 172.310 174.600 0.090 0.000 1.392 43 S CA -1.093 57.142 58.200 0.058 0.000 1.102 43 S CB 1.174 64.389 63.200 0.026 0.000 1.114 43 S HN 0.390 nan 8.310 nan 0.000 0.484 44 P HA 0.216 nan 4.420 nan 0.000 0.271 44 P C -0.572 176.872 177.300 0.239 0.000 1.238 44 P CA -0.179 63.075 63.100 0.257 0.000 0.794 44 P CB 0.489 32.396 31.700 0.344 0.000 0.959 45 I N 0.702 121.389 120.570 0.194 0.000 2.468 45 I HA 0.416 4.585 4.170 -0.000 0.000 0.285 45 I C -0.989 175.159 176.117 0.051 0.000 1.039 45 I CA -0.454 60.779 61.300 -0.111 0.000 1.074 45 I CB 1.209 39.099 38.000 -0.183 0.000 1.228 45 I HN 0.486 nan 8.210 nan 0.000 0.436 46 W N 5.338 126.508 121.300 -0.217 0.000 2.883 46 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 46 W C -1.976 174.458 176.519 -0.142 0.000 1.083 46 W CA -1.014 56.265 57.345 -0.112 0.000 1.233 46 W CB 0.385 29.813 29.460 -0.053 0.000 1.412 46 W HN 0.074 nan 8.180 nan 0.000 0.490 47 F N 2.510 122.555 119.950 0.158 0.000 2.397 47 F HA 0.625 5.152 4.527 -0.000 0.000 0.331 47 F C 0.788 176.678 175.800 0.150 0.000 1.090 47 F CA -0.779 57.273 58.000 0.085 0.000 1.065 47 F CB 2.034 41.037 39.000 0.005 0.000 1.184 47 F HN 0.456 nan 8.300 nan 0.000 0.499 48 S N 0.963 116.858 115.700 0.324 0.000 2.566 48 S HA 0.895 5.365 4.470 -0.000 0.000 0.298 48 S C -0.394 174.323 174.600 0.196 0.000 1.083 48 S CA -0.363 57.995 58.200 0.263 0.000 0.978 48 S CB 1.304 64.719 63.200 0.358 0.000 1.073 48 S HN 0.827 nan 8.310 nan 0.000 0.491 49 A N 2.575 125.509 122.820 0.190 0.000 3.158 49 A HA 0.814 5.134 4.320 -0.000 0.000 0.217 49 A C 1.235 178.958 177.584 0.231 0.000 1.469 49 A CA 0.036 52.219 52.037 0.245 0.000 0.885 49 A CB -0.577 18.663 19.000 0.399 0.000 1.662 49 A HN 1.041 nan 8.150 nan 0.000 0.512 50 G N -0.885 108.079 108.800 0.272 0.000 2.441 50 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.212 50 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.212 50 G C 0.842 175.829 174.900 0.144 0.000 1.164 50 G CA 0.781 45.976 45.100 0.159 0.000 0.811 50 G HN 0.580 nan 8.290 nan 0.000 0.535 51 N N 0.579 119.394 118.700 0.191 0.000 2.519 51 N HA 0.122 4.862 4.740 -0.000 0.000 0.186 51 N C 1.810 177.415 175.510 0.159 0.000 1.062 51 N CA 1.326 54.463 53.050 0.145 0.000 0.910 51 N CB 0.076 38.658 38.487 0.159 0.000 0.958 51 N HN 0.502 nan 8.380 nan 0.000 0.445 52 G N -1.114 107.796 108.800 0.183 0.000 2.279 52 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.223 52 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.223 52 G C 0.314 175.302 174.900 0.147 0.000 1.015 52 G CA 0.304 45.490 45.100 0.144 0.000 0.621 52 G HN 0.584 nan 8.290 nan 0.000 0.506 53 S N 1.035 116.845 115.700 0.183 0.000 2.573 53 S HA 0.660 5.130 4.470 -0.000 0.000 0.277 53 S C 0.746 175.399 174.600 0.089 0.000 1.346 53 S CA 0.720 59.002 58.200 0.136 0.000 1.034 53 S CB 1.602 64.910 63.200 0.180 0.000 0.879 53 S HN 1.974 nan 8.310 nan 0.000 0.528 54 A N 2.323 125.171 122.820 0.045 0.000 2.272 54 A HA 0.707 5.026 4.320 -0.000 0.000 0.275 54 A C -0.180 177.381 177.584 -0.039 0.000 1.096 54 A CA -0.902 51.165 52.037 0.049 0.000 0.822 54 A CB 0.084 19.119 19.000 0.059 0.000 1.088 54 A HN 0.892 nan 8.150 nan 0.000 0.495 55 L N 1.123 122.347 121.223 0.002 0.000 2.376 55 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 55 L C -1.207 175.665 176.870 0.004 0.000 0.987 55 L CA -0.971 53.814 54.840 -0.091 0.000 0.828 55 L CB 1.855 43.812 42.059 -0.169 0.000 1.249 55 L HN 0.586 nan 8.230 nan 0.000 0.409 56 D N 2.723 123.099 120.400 -0.039 0.000 2.455 56 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 56 D C 0.020 176.317 176.300 -0.005 0.000 1.138 56 D CA 0.478 54.477 54.000 -0.002 0.000 0.877 56 D CB 1.516 42.302 40.800 -0.024 0.000 1.187 56 D HN 0.619 nan 8.370 nan 0.000 0.451 57 A N 1.706 124.553 122.820 0.046 0.000 2.486 57 A HA 0.698 5.018 4.320 -0.000 0.000 0.289 57 A C -1.527 176.058 177.584 0.001 0.000 1.176 57 A CA -0.801 51.241 52.037 0.008 0.000 0.757 57 A CB 1.264 20.376 19.000 0.187 0.000 1.337 57 A HN 0.415 nan 8.150 nan 0.000 0.423 58 F N 1.713 121.475 119.950 -0.314 0.000 2.382 58 F HA 0.506 5.033 4.527 -0.000 0.000 0.361 58 F C 0.658 176.281 175.800 -0.296 0.000 1.109 58 F CA -0.118 57.686 58.000 -0.327 0.000 1.031 58 F CB 1.359 40.106 39.000 -0.420 0.000 1.234 58 F HN 0.658 nan 8.300 nan 0.000 0.445 59 T N 1.826 116.024 114.554 -0.592 0.000 2.909 59 T HA 0.222 4.572 4.350 -0.000 0.000 0.289 59 T C 0.355 174.697 174.700 -0.596 0.000 1.005 59 T CA -0.156 61.728 62.100 -0.360 0.000 1.084 59 T CB 0.989 69.759 68.868 -0.165 0.000 0.975 59 T HN 0.620 nan 8.240 nan 0.000 0.509 60 Y N 1.440 121.684 120.300 -0.094 0.000 2.497 60 Y HA 0.427 4.977 4.550 -0.000 0.000 0.265 60 Y C 1.834 177.732 175.900 -0.005 0.000 1.111 60 Y CA 0.368 58.464 58.100 -0.007 0.000 1.288 60 Y CB -0.127 38.409 38.460 0.125 0.000 1.082 60 Y HN 1.322 nan 8.280 nan 0.000 0.536 61 G N 0.848 109.720 108.800 0.120 0.000 2.705 61 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 61 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 61 G C -3.005 171.999 174.900 0.173 0.000 1.285 61 G CA -1.498 43.667 45.100 0.109 0.000 0.800 61 G HN -0.068 nan 8.290 nan 0.000 0.611 62 P HA 0.439 nan 4.420 nan 0.000 0.268 62 P C -0.193 177.371 177.300 0.440 0.000 1.205 62 P CA 0.191 63.493 63.100 0.337 0.000 0.771 62 P CB 1.127 33.030 31.700 0.338 0.000 0.858 63 S N 3.343 119.205 115.700 0.270 0.000 2.549 63 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 63 S C -2.746 171.381 174.600 -0.788 0.000 1.109 63 S CA -1.449 56.660 58.200 -0.152 0.000 0.905 63 S CB 1.439 64.588 63.200 -0.086 0.000 1.081 63 S HN 0.240 nan 8.310 nan 0.000 0.477 64 P HA 0.296 nan 4.420 nan 0.000 0.265 64 P C -1.222 175.689 177.300 -0.649 0.000 1.193 64 P CA 0.013 62.294 63.100 -1.365 0.000 0.765 64 P CB 0.329 31.538 31.700 -0.820 0.000 0.823 65 A N 2.561 125.072 122.820 -0.515 0.000 2.311 65 A HA 0.470 4.790 4.320 -0.000 0.000 0.334 65 A C 1.377 178.860 177.584 -0.168 0.000 1.139 65 A CA -0.265 51.625 52.037 -0.244 0.000 0.830 65 A CB 0.174 19.088 19.000 -0.142 0.000 1.234 65 A HN 0.481 nan 8.150 nan 0.000 0.483 66 T N 0.631 115.120 114.554 -0.108 0.000 2.833 66 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 66 T C 0.756 175.425 174.700 -0.052 0.000 1.054 66 T CA 1.959 64.015 62.100 -0.074 0.000 1.135 66 T CB -0.298 68.538 68.868 -0.054 0.000 0.869 66 T HN 0.693 nan 8.240 nan 0.000 0.466 67 D N 0.586 120.960 120.400 -0.042 0.000 2.378 67 D HA 0.113 4.753 4.640 -0.000 0.000 0.222 67 D C 1.803 178.099 176.300 -0.006 0.000 0.980 67 D CA 0.910 54.899 54.000 -0.018 0.000 0.907 67 D CB -0.444 40.352 40.800 -0.006 0.000 0.899 67 D HN 0.553 nan 8.370 nan 0.000 0.527 68 G N 0.549 109.334 108.800 -0.026 0.000 2.199 68 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 68 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 68 G C 0.822 175.760 174.900 0.064 0.000 0.982 68 G CA 0.837 45.941 45.100 0.006 0.000 0.632 68 G HN 0.548 nan 8.290 nan 0.000 0.529 69 T N -2.795 111.789 114.554 0.049 0.000 2.865 69 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 69 T C -0.008 174.772 174.700 0.132 0.000 1.078 69 T CA 0.027 62.224 62.100 0.161 0.000 0.942 69 T CB 1.416 70.351 68.868 0.111 0.000 1.387 69 T HN 0.571 nan 8.240 nan 0.000 0.557 70 W N -0.256 121.053 121.300 0.014 0.000 3.033 70 W HA 0.594 5.254 4.660 -0.000 0.000 0.336 70 W C -0.779 175.753 176.519 0.021 0.000 1.173 70 W CA -0.474 56.881 57.345 0.017 0.000 1.185 70 W CB 1.945 31.414 29.460 0.016 0.000 1.425 70 W HN 1.067 nan 8.180 nan 0.000 0.536 71 T N 0.050 114.742 114.554 0.231 0.000 2.993 71 T HA 0.473 4.823 4.350 -0.000 0.000 0.312 71 T C -1.377 173.415 174.700 0.154 0.000 1.115 71 T CA -0.801 61.389 62.100 0.149 0.000 1.027 71 T CB 1.880 70.792 68.868 0.073 0.000 1.116 71 T HN 0.267 nan 8.240 nan 0.000 0.464 72 N N 1.334 120.109 118.700 0.124 0.000 2.361 72 N HA 0.722 5.462 4.740 -0.000 0.000 0.302 72 N C -1.441 174.130 175.510 0.101 0.000 1.074 72 N CA -0.901 52.220 53.050 0.119 0.000 0.850 72 N CB 1.579 40.124 38.487 0.097 0.000 1.228 72 N HN 0.736 nan 8.380 nan 0.000 0.491 73 L N 1.762 123.076 121.223 0.152 0.000 2.323 73 L HA 0.962 5.302 4.340 -0.000 0.000 0.265 73 L C -1.283 175.783 176.870 0.327 0.000 1.012 73 L CA -0.630 54.331 54.840 0.200 0.000 0.820 73 L CB 1.862 44.012 42.059 0.152 0.000 1.334 73 L HN 0.706 nan 8.230 nan 0.000 0.427 74 A N 1.699 124.751 122.820 0.387 0.000 2.565 74 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 74 A C -1.725 176.165 177.584 0.511 0.000 1.062 74 A CA -0.616 51.679 52.037 0.431 0.000 0.723 74 A CB 0.804 19.986 19.000 0.303 0.000 1.282 74 A HN 0.963 nan 8.150 nan 0.000 0.400 75 H N 1.096 120.396 119.070 0.383 0.000 2.710 75 H HA 0.879 5.435 4.556 -0.000 0.000 0.361 75 H C -1.942 173.338 175.328 -0.080 0.000 1.175 75 H CA -1.171 54.981 56.048 0.174 0.000 1.206 75 H CB 1.828 31.735 29.762 0.242 0.000 1.750 75 H HN 0.840 nan 8.280 nan 0.000 0.553 76 L N 1.452 122.532 121.223 -0.238 0.000 2.406 76 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 76 L C -0.849 175.939 176.870 -0.137 0.000 0.980 76 L CA -0.285 54.316 54.840 -0.399 0.000 0.831 76 L CB 2.137 43.663 42.059 -0.889 0.000 1.253 76 L HN 0.721 nan 8.230 nan 0.000 0.406 77 S N 5.078 120.737 115.700 -0.068 0.000 2.429 77 S HA 0.807 5.277 4.470 -0.000 0.000 0.302 77 S C -1.131 173.431 174.600 -0.063 0.000 1.115 77 S CA -0.423 57.766 58.200 -0.019 0.000 1.095 77 S CB 0.547 63.766 63.200 0.032 0.000 0.987 77 S HN 0.637 nan 8.310 nan 0.000 0.474 78 L N 7.320 128.518 121.223 -0.042 0.000 2.470 78 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 78 L C -2.680 174.208 176.870 0.030 0.000 0.964 78 L CA -1.743 53.081 54.840 -0.026 0.000 0.839 78 L CB 2.069 44.099 42.059 -0.047 0.000 1.276 78 L HN 0.420 nan 8.230 nan 0.000 0.403 79 P HA 0.138 nan 4.420 nan 0.000 0.265 79 P C 0.089 177.438 177.300 0.082 0.000 1.187 79 P CA 0.246 63.384 63.100 0.063 0.000 0.766 79 P CB 0.613 32.358 31.700 0.075 0.000 0.820 80 S N 1.231 116.966 115.700 0.058 0.000 2.603 80 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 80 S C 1.019 175.652 174.600 0.055 0.000 0.972 80 S CA 0.817 59.051 58.200 0.056 0.000 0.935 80 S CB -0.574 62.648 63.200 0.037 0.000 0.769 80 S HN 0.574 nan 8.310 nan 0.000 0.536 81 E N 0.701 120.937 120.200 0.061 0.000 2.474 81 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 81 E C 1.179 177.813 176.600 0.057 0.000 1.041 81 E CA 0.404 56.833 56.400 0.049 0.000 0.874 81 E CB 0.176 29.903 29.700 0.044 0.000 0.914 81 E HN 0.566 nan 8.360 nan 0.000 0.498 82 E N 0.163 120.431 120.200 0.113 0.000 2.514 82 E HA -0.011 4.338 4.350 -0.000 0.000 0.215 82 E C 1.594 178.284 176.600 0.149 0.000 0.946 82 E CA -0.007 56.481 56.400 0.146 0.000 1.038 82 E CB 0.288 30.240 29.700 0.421 0.000 1.069 82 E HN 0.087 nan 8.360 nan 0.000 0.503 83 L N -0.018 121.312 121.223 0.178 0.000 2.129 83 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 83 L C 2.297 179.213 176.870 0.076 0.000 1.087 83 L CA 2.027 56.975 54.840 0.180 0.000 0.757 83 L CB -1.097 41.033 42.059 0.120 0.000 0.896 83 L HN -0.033 nan 8.230 nan 0.000 0.434 84 A N -0.721 122.097 122.820 -0.005 0.000 2.067 84 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 84 A C 2.359 179.862 177.584 -0.136 0.000 1.158 84 A CA 1.567 53.578 52.037 -0.044 0.000 0.661 84 A CB -0.633 18.340 19.000 -0.045 0.000 0.801 84 A HN 0.539 nan 8.150 nan 0.000 0.452 85 S N -2.253 113.257 115.700 -0.318 0.000 2.524 85 S HA 0.033 4.502 4.470 -0.000 0.000 0.216 85 S C 0.300 174.492 174.600 -0.680 0.000 0.987 85 S CA -0.070 57.766 58.200 -0.608 0.000 0.909 85 S CB -0.248 62.389 63.200 -0.938 0.000 0.781 85 S HN 0.820 nan 8.310 nan 0.000 0.521 86 W N 2.378 123.691 121.300 0.023 0.000 2.570 86 W HA 0.422 5.082 4.660 -0.000 0.000 0.410 86 W C -0.106 176.425 176.519 0.020 0.000 0.889 86 W CA -0.701 56.659 57.345 0.024 0.000 2.386 86 W CB 0.141 29.614 29.460 0.022 0.000 1.228 86 W HN 0.005 nan 8.180 nan 0.000 0.692 87 E N 1.375 121.660 120.200 0.142 0.000 2.191 87 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 87 E C -1.951 174.689 176.600 0.066 0.000 0.972 87 E CA -1.752 54.708 56.400 0.099 0.000 0.804 87 E CB 1.645 31.403 29.700 0.097 0.000 1.110 87 E HN -0.190 nan 8.360 nan 0.000 0.394 88 P HA 0.250 nan 4.420 nan 0.000 0.323 88 P C -1.273 176.026 177.300 -0.002 0.000 1.309 88 P CA -0.697 62.341 63.100 -0.102 0.000 0.739 88 P CB 0.584 32.028 31.700 -0.426 0.000 1.454 89 L N -0.618 120.590 121.223 -0.025 0.000 2.365 89 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 89 L C -1.178 175.698 176.870 0.010 0.000 1.000 89 L CA -0.607 54.259 54.840 0.044 0.000 0.819 89 L CB 1.814 43.912 42.059 0.066 0.000 1.284 89 L HN 0.019 nan 8.230 nan 0.000 0.418 90 V N 2.728 122.661 119.914 0.033 0.000 2.914 90 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 90 V C -0.853 175.117 176.094 -0.208 0.000 1.084 90 V CA -0.793 61.439 62.300 -0.113 0.000 0.963 90 V CB 1.909 33.644 31.823 -0.148 0.000 1.025 90 V HN 0.920 nan 8.190 nan 0.000 0.432 91 c N 3.713 122.019 118.600 -0.490 0.000 2.498 91 c HA 0.741 5.311 4.570 -0.000 0.000 0.316 91 c C -0.637 172.868 174.090 -0.976 0.000 1.209 91 c CA -0.193 55.699 56.329 -0.728 0.000 1.518 91 c CB 0.352 42.503 42.510 -0.598 0.000 2.147 91 c HN 1.003 nan 8.230 nan 0.000 0.483 92 H N 2.659 121.158 119.070 -0.951 0.000 2.679 92 H HA 0.686 5.242 4.556 -0.000 0.000 0.367 92 H C -0.165 174.364 175.328 -1.331 0.000 1.162 92 H CA -0.286 55.097 56.048 -1.109 0.000 1.181 92 H CB 2.350 31.271 29.762 -1.401 0.000 1.693 92 H HN 0.718 nan 8.280 nan 0.000 0.538 93 T N -0.296 113.798 114.554 -0.766 0.000 2.731 93 T HA 0.534 4.884 4.350 -0.000 0.000 0.300 93 T C 0.047 174.656 174.700 -0.151 0.000 1.283 93 T CA 0.592 62.394 62.100 -0.497 0.000 1.005 93 T CB 1.564 70.245 68.868 -0.312 0.000 1.420 93 T HN 1.048 nan 8.240 nan 0.000 0.503 94 G N 1.652 110.450 108.800 -0.003 0.000 2.512 94 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.240 94 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.240 94 G C -2.235 172.766 174.900 0.169 0.000 1.246 94 G CA 0.135 45.270 45.100 0.059 0.000 0.919 94 G HN 0.700 nan 8.290 nan 0.000 0.577 95 P HA 0.246 nan 4.420 nan 0.000 0.216 95 P C 1.170 178.470 177.300 -0.000 0.000 1.156 95 P CA 2.492 65.610 63.100 0.029 0.000 0.855 95 P CB 0.008 31.718 31.700 0.016 0.000 0.786 96 G N -0.840 107.964 108.800 0.006 0.000 2.356 96 G HA2 0.055 4.015 3.960 -0.000 0.000 0.233 96 G HA3 0.055 4.015 3.960 -0.000 0.000 0.233 96 G C 0.601 175.491 174.900 -0.016 0.000 1.105 96 G CA 0.067 45.161 45.100 -0.009 0.000 0.861 96 G HN 0.474 nan 8.290 nan 0.000 0.493 97 A N -2.784 120.029 122.820 -0.010 0.000 2.945 97 A HA 0.097 4.417 4.320 -0.000 0.000 0.263 97 A C 1.858 179.435 177.584 -0.011 0.000 1.293 97 A CA 2.939 54.971 52.037 -0.009 0.000 0.944 97 A CB -2.146 16.847 19.000 -0.012 0.000 1.093 97 A HN 2.518 nan 8.150 nan 0.000 0.786 98 E N -1.351 118.833 120.200 -0.027 0.000 2.511 98 E HA 0.410 4.759 4.350 -0.000 0.000 0.196 98 E C 2.186 178.756 176.600 -0.049 0.000 1.066 98 E CA 1.689 58.059 56.400 -0.050 0.000 0.871 98 E CB -0.863 28.783 29.700 -0.091 0.000 0.863 98 E HN 2.717 nan 8.360 nan 0.000 0.520 99 G N 0.045 108.843 108.800 -0.003 0.000 3.349 99 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.202 99 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.202 99 G C 0.466 175.448 174.900 0.136 0.000 1.588 99 G CA 0.283 45.433 45.100 0.084 0.000 1.198 99 G HN 1.218 nan 8.290 nan 0.000 0.588 100 H N 0.998 120.091 119.070 0.039 0.000 2.907 100 H HA 0.801 5.357 4.556 -0.000 0.000 0.361 100 H C 0.638 176.014 175.328 0.080 0.000 1.194 100 H CA 0.192 56.274 56.048 0.056 0.000 1.152 100 H CB 1.025 30.817 29.762 0.050 0.000 1.867 100 H HN 0.892 nan 8.280 nan 0.000 0.561 101 S N 0.632 116.446 115.700 0.191 0.000 2.598 101 S HA 0.188 4.658 4.470 -0.000 0.000 0.256 101 S C 0.377 175.018 174.600 0.070 0.000 1.350 101 S CA -0.734 57.566 58.200 0.167 0.000 0.984 101 S CB 0.969 64.382 63.200 0.356 0.000 0.930 101 S HN 0.779 nan 8.310 nan 0.000 0.577 102 R N 0.639 121.142 120.500 0.004 0.000 2.468 102 R HA 0.400 4.740 4.340 -0.000 0.000 0.302 102 R C -0.810 175.412 176.300 -0.130 0.000 1.041 102 R CA -0.252 55.821 56.100 -0.044 0.000 0.899 102 R CB 1.218 31.473 30.300 -0.075 0.000 1.167 102 R HN 0.937 nan 8.270 nan 0.000 0.483 103 S N 1.747 117.378 115.700 -0.114 0.000 2.690 103 S HA 0.492 4.962 4.470 -0.000 0.000 0.291 103 S C 0.408 174.837 174.600 -0.285 0.000 1.138 103 S CA -0.620 57.395 58.200 -0.309 0.000 1.013 103 S CB 1.731 64.715 63.200 -0.360 0.000 1.053 103 S HN 0.599 nan 8.310 nan 0.000 0.539 104 T N -0.334 113.996 114.554 -0.372 0.000 2.810 104 T HA 0.410 4.760 4.350 -0.000 0.000 0.277 104 T C -0.324 174.262 174.700 -0.190 0.000 0.973 104 T CA -0.863 61.074 62.100 -0.273 0.000 0.949 104 T CB 0.139 68.836 68.868 -0.286 0.000 1.075 104 T HN 0.613 nan 8.240 nan 0.000 0.537 105 Q N 0.967 120.694 119.800 -0.122 0.000 2.288 105 Q HA 0.349 4.689 4.340 -0.000 0.000 0.254 105 Q C -2.441 173.510 176.000 -0.082 0.000 0.932 105 Q CA -2.298 53.462 55.803 -0.072 0.000 0.902 105 Q CB -0.058 28.665 28.738 -0.025 0.000 1.203 105 Q HN 0.497 nan 8.270 nan 0.000 0.415 106 P HA -0.008 nan 4.420 nan 0.000 0.262 106 P C -0.550 176.664 177.300 -0.143 0.000 1.182 106 P CA 0.530 63.554 63.100 -0.125 0.000 0.761 106 P CB 0.324 31.942 31.700 -0.136 0.000 0.795 107 M N 4.198 123.711 119.600 -0.146 0.000 2.227 107 M HA 0.246 4.726 4.480 -0.000 0.000 0.335 107 M C -0.352 175.866 176.300 -0.137 0.000 1.053 107 M CA -0.488 54.763 55.300 -0.082 0.000 0.973 107 M CB 0.869 33.461 32.600 -0.013 0.000 1.623 107 M HN 0.401 nan 8.290 nan 0.000 0.434 108 H N 5.008 124.097 119.070 0.032 0.000 2.508 108 H HA 0.383 4.939 4.556 -0.000 0.000 0.358 108 H C -0.534 174.815 175.328 0.035 0.000 1.212 108 H CA -0.265 55.804 56.048 0.035 0.000 1.356 108 H CB 1.340 31.118 29.762 0.027 0.000 1.525 108 H HN 0.713 nan 8.280 nan 0.000 0.578 109 L N 1.648 122.971 121.223 0.167 0.000 3.083 109 L HA 0.160 4.500 4.340 -0.000 0.000 0.286 109 L C 0.449 177.372 176.870 0.087 0.000 1.307 109 L CA -0.202 54.700 54.840 0.104 0.000 0.897 109 L CB 0.397 42.508 42.059 0.085 0.000 1.306 109 L HN 0.371 nan 8.230 nan 0.000 0.569 110 S N 0.000 115.752 115.700 0.087 0.000 2.498 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S CA 0.000 58.229 58.200 0.048 0.000 1.107 110 S CB 0.000 63.213 63.200 0.021 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517