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 2z5c_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISYEFQTHXX XXXXXXXXXX XXXKELYVQA THFNNTILLQ IRLNGEMDST DATA SEQUENCE YEVSSKGLXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXYQVVTKL DATA SEQUENCE GDSADPKVPV VCVQIAELYR RVILPXXXXX XXXXXXQFSL LISMSSKIWX DATA SEQUENCE XXXXXXXXXN DFGKLVFVLK CIKDMYA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.960 176.117 -0.262 0.000 1.063 2 I CA 0.000 61.157 61.300 -0.239 0.000 1.566 2 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 3 S N 5.394 120.888 115.700 -0.342 0.000 2.489 3 S HA 0.827 5.297 4.470 0.001 0.000 0.291 3 S C -1.129 173.214 174.600 -0.428 0.000 1.151 3 S CA -0.123 57.949 58.200 -0.213 0.000 1.082 3 S CB 0.633 63.788 63.200 -0.074 0.000 1.019 3 S HN 0.412 nan 8.310 nan 0.000 0.492 4 Y N 1.665 122.041 120.300 0.127 0.000 2.576 4 Y HA 0.674 5.224 4.550 0.000 0.000 0.346 4 Y C -0.236 175.728 175.900 0.107 0.000 1.018 4 Y CA -1.154 57.022 58.100 0.127 0.000 1.050 4 Y CB 1.740 40.296 38.460 0.160 0.000 1.280 4 Y HN 0.753 nan 8.280 nan 0.000 0.474 5 E N 0.917 121.271 120.200 0.257 0.000 2.388 5 E HA 0.633 4.984 4.350 0.001 0.000 0.280 5 E C -2.227 174.460 176.600 0.144 0.000 1.019 5 E CA -0.849 55.613 56.400 0.103 0.000 0.806 5 E CB 2.528 32.271 29.700 0.072 0.000 1.246 5 E HN 0.446 nan 8.360 nan 0.000 0.443 6 F N 1.184 121.012 119.950 -0.203 0.000 2.619 6 F HA 0.530 5.057 4.527 0.000 0.000 0.308 6 F C -1.754 173.929 175.800 -0.196 0.000 1.097 6 F CA -0.348 57.566 58.000 -0.142 0.000 0.953 6 F CB 2.362 41.283 39.000 -0.132 0.000 1.287 6 F HN 0.699 nan 8.300 nan 0.000 0.446 7 Q N 4.014 123.191 119.800 -1.037 0.000 2.356 7 Q HA 0.657 4.998 4.340 0.001 0.000 0.270 7 Q C -1.730 173.647 176.000 -1.038 0.000 1.058 7 Q CA -0.394 54.965 55.803 -0.741 0.000 0.802 7 Q CB 2.413 31.054 28.738 -0.162 0.000 1.303 7 Q HN 0.910 nan 8.270 nan 0.000 0.444 8 T N 1.380 115.599 114.554 -0.557 0.000 2.681 8 T HA 0.569 4.919 4.350 0.001 0.000 0.296 8 T C -1.585 173.149 174.700 0.057 0.000 1.157 8 T CA -0.300 61.708 62.100 -0.153 0.000 1.025 8 T CB 1.128 69.982 68.868 -0.023 0.000 1.441 8 T HN 0.766 nan 8.240 nan 0.000 0.504 26 E N 4.417 124.504 120.200 -0.188 0.000 2.191 26 E HA 0.358 4.708 4.350 0.001 0.000 0.274 26 E C -1.466 175.025 176.600 -0.182 0.000 0.948 26 E CA -0.843 55.340 56.400 -0.362 0.000 0.802 26 E CB 1.767 31.079 29.700 -0.647 0.000 1.137 26 E HN 0.421 nan 8.360 nan 0.000 0.397 27 L N 5.333 126.480 121.223 -0.126 0.000 2.296 27 L HA 0.379 4.719 4.340 0.001 0.000 0.286 27 L C -1.473 175.396 176.870 -0.002 0.000 1.023 27 L CA -0.679 54.153 54.840 -0.013 0.000 0.812 27 L CB 0.960 43.070 42.059 0.086 0.000 1.223 27 L HN 0.565 nan 8.230 nan 0.000 0.421 28 Y N 4.860 125.112 120.300 -0.080 0.000 2.409 28 Y HA 0.758 5.308 4.550 0.000 0.000 0.339 28 Y C -1.056 174.842 175.900 -0.004 0.000 1.033 28 Y CA -0.661 57.397 58.100 -0.071 0.000 1.094 28 Y CB 1.603 40.026 38.460 -0.062 0.000 1.210 28 Y HN 0.392 nan 8.280 nan 0.000 0.456 29 V N 5.337 124.815 119.914 -0.726 0.000 2.823 29 V HA 0.577 4.697 4.120 0.001 0.000 0.312 29 V C -0.995 174.737 176.094 -0.604 0.000 1.072 29 V CA -0.881 61.172 62.300 -0.410 0.000 0.937 29 V CB 1.711 33.454 31.823 -0.133 0.000 1.013 29 V HN 0.748 nan 8.190 nan 0.000 0.430 30 Q N 1.476 121.172 119.800 -0.174 0.000 2.386 30 Q HA 0.749 5.089 4.340 0.001 0.000 0.274 30 Q C -1.692 174.376 176.000 0.114 0.000 1.011 30 Q CA -0.294 55.509 55.803 -0.001 0.000 0.867 30 Q CB 2.630 31.459 28.738 0.152 0.000 1.409 30 Q HN 1.108 nan 8.270 nan 0.000 0.395 31 A N 1.554 124.490 122.820 0.193 0.000 2.469 31 A HA 0.943 5.264 4.320 0.001 0.000 0.299 31 A C -1.176 176.552 177.584 0.240 0.000 1.098 31 A CA -0.453 51.702 52.037 0.198 0.000 0.737 31 A CB 2.111 21.250 19.000 0.232 0.000 1.312 31 A HN 0.553 nan 8.150 nan 0.000 0.414 32 T N 1.971 116.612 114.554 0.144 0.000 3.050 32 T HA 0.406 4.756 4.350 0.001 0.000 0.310 32 T C -0.967 173.779 174.700 0.077 0.000 0.978 32 T CA -0.345 61.835 62.100 0.134 0.000 1.013 32 T CB 0.322 69.297 68.868 0.178 0.000 1.000 32 T HN 0.632 nan 8.240 nan 0.000 0.447 33 H N 2.290 121.371 119.070 0.018 0.000 2.482 33 H HA 0.646 5.202 4.556 0.001 0.000 0.344 33 H C -0.717 174.492 175.328 -0.198 0.000 1.151 33 H CA -0.129 55.956 56.048 0.062 0.000 1.300 33 H CB 1.239 31.084 29.762 0.138 0.000 1.494 33 H HN 0.462 nan 8.280 nan 0.000 0.542 34 F N -0.497 119.519 119.950 0.110 0.000 2.692 34 F HA 0.129 4.656 4.527 0.001 0.000 0.320 34 F C 1.345 177.175 175.800 0.049 0.000 1.123 34 F CA -1.012 57.020 58.000 0.054 0.000 0.961 34 F CB 0.952 39.953 39.000 0.001 0.000 1.383 34 F HN 0.376 nan 8.300 nan 0.000 0.483 35 N N 0.822 119.658 118.700 0.227 0.000 2.166 35 N HA -0.160 4.580 4.740 0.001 0.000 0.186 35 N C 0.964 176.533 175.510 0.099 0.000 1.019 35 N CA 1.692 54.821 53.050 0.133 0.000 0.856 35 N CB -0.465 38.081 38.487 0.099 0.000 0.993 35 N HN 0.623 nan 8.380 nan 0.000 0.426 36 N N -0.894 117.859 118.700 0.088 0.000 2.294 36 N HA 0.025 4.765 4.740 0.001 0.000 0.186 36 N C 0.147 175.615 175.510 -0.071 0.000 1.107 36 N CA 0.160 53.210 53.050 0.001 0.000 0.884 36 N CB 0.517 38.989 38.487 -0.025 0.000 1.030 36 N HN 0.026 nan 8.380 nan 0.000 0.482 37 T N -0.821 113.701 114.554 -0.053 0.000 2.786 37 T HA 0.572 4.922 4.350 0.001 0.000 0.316 37 T C -1.677 172.962 174.700 -0.101 0.000 1.503 37 T CA -0.729 61.267 62.100 -0.174 0.000 1.019 37 T CB 0.602 69.321 68.868 -0.247 0.000 1.415 37 T HN -0.061 nan 8.240 nan 0.000 0.496 38 I N 1.903 122.307 120.570 -0.277 0.000 3.062 38 I HA 0.798 4.968 4.170 0.001 0.000 0.316 38 I C -0.570 175.417 176.117 -0.217 0.000 1.041 38 I CA -0.847 60.269 61.300 -0.307 0.000 1.069 38 I CB 1.681 39.297 38.000 -0.639 0.000 1.300 38 I HN 0.586 nan 8.210 nan 0.000 0.518 39 L N 3.541 124.678 121.223 -0.144 0.000 2.611 39 L HA 0.555 4.895 4.340 0.001 0.000 0.263 39 L C -1.964 174.893 176.870 -0.021 0.000 0.969 39 L CA -0.431 54.371 54.840 -0.063 0.000 0.894 39 L CB 1.282 43.355 42.059 0.024 0.000 1.229 39 L HN 0.498 nan 8.230 nan 0.000 0.416 40 L N 3.669 124.875 121.223 -0.029 0.000 2.329 40 L HA 0.628 4.969 4.340 0.001 0.000 0.279 40 L C -0.869 176.040 176.870 0.066 0.000 1.014 40 L CA 0.257 55.116 54.840 0.032 0.000 0.814 40 L CB 1.896 43.976 42.059 0.036 0.000 1.257 40 L HN 0.697 nan 8.230 nan 0.000 0.424 41 Q N 5.212 125.069 119.800 0.095 0.000 2.312 41 Q HA 0.638 4.978 4.340 0.001 0.000 0.263 41 Q C -1.302 174.770 176.000 0.120 0.000 0.995 41 Q CA -0.381 55.492 55.803 0.116 0.000 0.853 41 Q CB 2.550 31.386 28.738 0.163 0.000 1.300 41 Q HN 0.637 nan 8.270 nan 0.000 0.448 42 I N 2.538 123.184 120.570 0.127 0.000 2.466 42 I HA 0.414 4.585 4.170 0.001 0.000 0.279 42 I C -0.434 175.757 176.117 0.123 0.000 1.033 42 I CA -0.507 60.866 61.300 0.122 0.000 1.123 42 I CB 1.084 39.164 38.000 0.134 0.000 1.237 42 I HN 0.339 nan 8.210 nan 0.000 0.460 43 R N 4.936 125.529 120.500 0.155 0.000 2.540 43 R HA 0.717 5.057 4.340 0.001 0.000 0.287 43 R C -1.122 175.216 176.300 0.064 0.000 0.980 43 R CA -1.016 55.156 56.100 0.119 0.000 0.966 43 R CB 2.499 32.891 30.300 0.152 0.000 1.106 43 R HN 0.409 nan 8.270 nan 0.000 0.480 44 L N 2.540 123.769 121.223 0.010 0.000 2.342 44 L HA 0.279 4.620 4.340 0.001 0.000 0.276 44 L C -0.576 176.270 176.870 -0.041 0.000 0.997 44 L CA 0.078 54.898 54.840 -0.033 0.000 0.838 44 L CB 1.006 43.022 42.059 -0.072 0.000 1.224 44 L HN 0.736 nan 8.230 nan 0.000 0.416 45 N N 4.252 122.920 118.700 -0.054 0.000 2.714 45 N HA -0.238 4.502 4.740 0.001 0.000 0.252 45 N C 0.938 176.418 175.510 -0.051 0.000 1.014 45 N CA 0.707 53.723 53.050 -0.057 0.000 0.735 45 N CB -0.719 37.738 38.487 -0.051 0.000 0.924 45 N HN 1.167 nan 8.380 nan 0.000 0.540 46 G N -0.999 107.769 108.800 -0.053 0.000 2.179 46 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 46 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 46 G C -0.141 174.734 174.900 -0.040 0.000 0.977 46 G CA 0.646 45.703 45.100 -0.072 0.000 0.641 46 G HN 0.568 nan 8.290 nan 0.000 0.533 47 E N -0.391 119.797 120.200 -0.020 0.000 2.242 47 E HA 0.719 5.070 4.350 0.001 0.000 0.275 47 E C -0.009 176.598 176.600 0.011 0.000 1.002 47 E CA -0.409 55.985 56.400 -0.010 0.000 0.841 47 E CB 1.577 31.268 29.700 -0.015 0.000 1.109 47 E HN 0.346 nan 8.360 nan 0.000 0.394 48 M N 2.098 121.706 119.600 0.014 0.000 2.333 48 M HA 0.086 4.567 4.480 0.001 0.000 0.286 48 M C -1.907 174.403 176.300 0.016 0.000 1.113 48 M CA -0.157 55.160 55.300 0.029 0.000 0.959 48 M CB 1.431 34.052 32.600 0.035 0.000 1.776 48 M HN 0.521 nan 8.290 nan 0.000 0.492 49 D N 0.133 120.545 120.400 0.019 0.000 2.412 49 D HA 0.234 4.875 4.640 0.001 0.000 0.326 49 D C -0.860 175.426 176.300 -0.024 0.000 1.209 49 D CA -0.068 53.932 54.000 0.001 0.000 0.876 49 D CB 0.633 41.439 40.800 0.010 0.000 1.344 49 D HN 0.305 nan 8.370 nan 0.000 0.503 50 S N -0.608 115.074 115.700 -0.030 0.000 2.568 50 S HA 0.806 5.276 4.470 0.001 0.000 0.293 50 S C -0.882 173.560 174.600 -0.264 0.000 1.089 50 S CA -0.617 57.492 58.200 -0.152 0.000 0.945 50 S CB 2.104 65.271 63.200 -0.056 0.000 1.077 50 S HN 0.115 nan 8.310 nan 0.000 0.485 51 T N 2.658 116.895 114.554 -0.528 0.000 3.031 51 T HA 0.492 4.842 4.350 0.001 0.000 0.305 51 T C -1.632 172.695 174.700 -0.622 0.000 0.985 51 T CA -0.383 61.468 62.100 -0.415 0.000 1.008 51 T CB 0.270 69.013 68.868 -0.208 0.000 1.005 51 T HN 0.446 nan 8.240 nan 0.000 0.444 52 Y N 1.113 121.408 120.300 -0.008 0.000 2.429 52 Y HA 0.570 5.120 4.550 0.000 0.000 0.342 52 Y C 0.510 176.385 175.900 -0.041 0.000 1.004 52 Y CA -1.285 56.803 58.100 -0.020 0.000 1.075 52 Y CB 1.450 39.900 38.460 -0.015 0.000 1.214 52 Y HN 0.557 nan 8.280 nan 0.000 0.455 53 E N 2.049 122.310 120.200 0.100 0.000 2.129 53 E HA 0.486 4.836 4.350 0.001 0.000 0.268 53 E C -1.581 175.032 176.600 0.022 0.000 0.900 53 E CA -0.572 55.838 56.400 0.017 0.000 0.755 53 E CB 1.078 30.770 29.700 -0.013 0.000 1.117 53 E HN 0.550 nan 8.360 nan 0.000 0.410 54 V N 4.881 124.784 119.914 -0.017 0.000 2.192 54 V HA 0.138 4.259 4.120 0.001 0.000 0.264 54 V C 0.243 176.342 176.094 0.008 0.000 1.155 54 V CA -0.493 61.788 62.300 -0.030 0.000 1.005 54 V CB -0.180 31.586 31.823 -0.094 0.000 1.201 54 V HN 0.613 nan 8.190 nan 0.000 0.468 55 S N 2.282 118.010 115.700 0.047 0.000 2.654 55 S HA 0.769 5.239 4.470 0.001 0.000 0.283 55 S C 0.084 174.820 174.600 0.228 0.000 1.180 55 S CA -0.286 57.985 58.200 0.118 0.000 1.021 55 S CB 1.980 65.208 63.200 0.047 0.000 1.018 55 S HN 0.798 nan 8.310 nan 0.000 0.532 56 S N 0.623 116.517 115.700 0.325 0.000 2.578 56 S HA 0.532 5.003 4.470 0.001 0.000 0.301 56 S C -0.037 174.673 174.600 0.183 0.000 1.091 56 S CA -0.853 57.540 58.200 0.320 0.000 1.032 56 S CB 1.296 64.742 63.200 0.409 0.000 1.064 56 S HN 0.583 nan 8.310 nan 0.000 0.508 57 K N 1.761 122.236 120.400 0.124 0.000 2.632 57 K HA 0.306 4.626 4.320 0.001 0.000 0.196 57 K C 1.433 178.071 176.600 0.063 0.000 1.023 57 K CA 1.004 57.336 56.287 0.076 0.000 1.098 57 K CB -1.006 31.523 32.500 0.049 0.000 0.862 57 K HN 1.016 nan 8.250 nan 0.000 0.504 58 G N -0.065 108.786 108.800 0.084 0.000 3.594 58 G HA2 -0.334 3.627 3.960 0.001 0.000 0.285 58 G HA3 -0.334 3.627 3.960 0.001 0.000 0.285 58 G C 0.122 175.047 174.900 0.041 0.000 1.551 58 G CA 0.028 45.168 45.100 0.067 0.000 1.061 58 G HN 0.242 nan 8.290 nan 0.000 0.624 96 Q N 2.885 122.812 119.800 0.213 0.000 3.891 96 Q HA 0.240 4.580 4.340 0.001 0.000 0.190 96 Q C -1.947 174.097 176.000 0.074 0.000 0.886 96 Q CA -0.151 55.720 55.803 0.114 0.000 0.747 96 Q CB 1.628 30.425 28.738 0.098 0.000 1.476 96 Q HN 0.573 nan 8.270 nan 0.000 0.452 97 V N 1.926 121.870 119.914 0.050 0.000 2.694 97 V HA 0.166 4.287 4.120 0.001 0.000 0.306 97 V C 0.450 176.576 176.094 0.054 0.000 1.054 97 V CA 0.194 62.514 62.300 0.033 0.000 1.161 97 V CB 1.094 32.911 31.823 -0.011 0.000 0.916 97 V HN 0.364 nan 8.190 nan 0.000 0.490 98 V N 3.592 123.553 119.914 0.079 0.000 2.709 98 V HA 0.369 4.489 4.120 0.001 0.000 0.308 98 V C 0.082 176.259 176.094 0.138 0.000 1.062 98 V CA -0.512 61.838 62.300 0.082 0.000 0.901 98 V CB 2.464 34.315 31.823 0.046 0.000 1.003 98 V HN 0.942 nan 8.190 nan 0.000 0.425 99 T N 5.222 119.861 114.554 0.142 0.000 2.743 99 T HA 0.300 4.650 4.350 0.001 0.000 0.293 99 T C 0.794 175.495 174.700 0.002 0.000 0.945 99 T CA -0.583 61.611 62.100 0.157 0.000 1.030 99 T CB 1.142 70.144 68.868 0.224 0.000 0.912 99 T HN 0.570 nan 8.240 nan 0.000 0.483 100 K N 2.058 122.396 120.400 -0.103 0.000 2.214 100 K HA 0.272 4.592 4.320 0.001 0.000 0.201 100 K C 0.190 176.716 176.600 -0.124 0.000 1.049 100 K CA 0.323 56.549 56.287 -0.102 0.000 0.978 100 K CB 0.178 32.612 32.500 -0.110 0.000 0.842 100 K HN 0.373 nan 8.250 nan 0.000 0.474 101 L N -0.508 120.588 121.223 -0.212 0.000 2.516 101 L HA 0.545 4.885 4.340 0.001 0.000 0.267 101 L C -0.592 176.136 176.870 -0.236 0.000 0.957 101 L CA 0.263 55.002 54.840 -0.169 0.000 0.860 101 L CB 1.889 43.872 42.059 -0.128 0.000 1.265 101 L HN 0.416 nan 8.230 nan 0.000 0.403 102 G N 2.721 111.455 108.800 -0.110 0.000 2.339 102 G HA2 0.078 4.039 3.960 0.001 0.000 0.275 102 G HA3 0.078 4.039 3.960 0.001 0.000 0.275 102 G C -1.759 173.186 174.900 0.075 0.000 1.323 102 G CA -0.544 44.541 45.100 -0.024 0.000 0.927 102 G HN 0.533 nan 8.290 nan 0.000 0.486 103 D N 0.909 121.400 120.400 0.151 0.000 2.402 103 D HA 0.394 5.035 4.640 0.001 0.000 0.235 103 D C 1.840 178.242 176.300 0.170 0.000 1.226 103 D CA 0.557 54.639 54.000 0.135 0.000 0.918 103 D CB 0.737 41.608 40.800 0.118 0.000 1.043 103 D HN 0.574 nan 8.370 nan 0.000 0.506 104 S N 2.182 117.963 115.700 0.135 0.000 2.603 104 S HA 0.017 4.488 4.470 0.001 0.000 0.229 104 S C 1.399 176.039 174.600 0.065 0.000 0.972 104 S CA 0.351 58.629 58.200 0.129 0.000 0.935 104 S CB 0.285 63.542 63.200 0.096 0.000 0.769 104 S HN 0.361 nan 8.310 nan 0.000 0.536 105 A N 0.752 123.602 122.820 0.050 0.000 2.390 105 A HA 0.309 4.629 4.320 0.001 0.000 0.232 105 A C 0.495 178.085 177.584 0.010 0.000 1.233 105 A CA -0.123 51.929 52.037 0.025 0.000 0.907 105 A CB -0.094 18.921 19.000 0.025 0.000 0.967 105 A HN 0.435 nan 8.150 nan 0.000 0.512 106 D N 1.412 121.819 120.400 0.013 0.000 2.382 106 D HA 0.118 4.758 4.640 0.001 0.000 0.259 106 D C -1.189 175.076 176.300 -0.057 0.000 1.224 106 D CA -1.650 52.344 54.000 -0.009 0.000 0.894 106 D CB 1.218 42.023 40.800 0.009 0.000 1.127 106 D HN 0.148 nan 8.370 nan 0.000 0.487 107 P HA -0.069 nan 4.420 nan 0.000 0.225 107 P C 0.906 178.137 177.300 -0.115 0.000 1.156 107 P CA 0.599 63.658 63.100 -0.069 0.000 0.787 107 P CB 0.459 32.134 31.700 -0.041 0.000 0.802 108 K N -0.076 120.242 120.400 -0.136 0.000 2.152 108 K HA -0.073 4.248 4.320 0.001 0.000 0.206 108 K C 2.044 178.430 176.600 -0.357 0.000 1.048 108 K CA 0.966 57.112 56.287 -0.235 0.000 0.933 108 K CB -0.891 31.461 32.500 -0.247 0.000 0.721 108 K HN -0.046 nan 8.250 nan 0.000 0.447 109 V N 1.274 120.991 119.914 -0.328 0.000 2.214 109 V HA -0.211 3.909 4.120 0.001 0.000 0.244 109 V C -1.129 174.729 176.094 -0.394 0.000 1.045 109 V CA 1.874 63.906 62.300 -0.448 0.000 0.993 109 V CB -1.127 30.372 31.823 -0.540 0.000 0.633 109 V HN 0.193 nan 8.190 nan 0.000 0.449 110 P HA -0.089 nan 4.420 nan 0.000 0.224 110 P C 1.609 178.814 177.300 -0.159 0.000 1.142 110 P CA 0.923 63.903 63.100 -0.199 0.000 0.778 110 P CB -0.069 31.561 31.700 -0.116 0.000 0.764 111 V N -0.844 118.957 119.914 -0.189 0.000 2.302 111 V HA -0.168 3.952 4.120 0.001 0.000 0.243 111 V C 2.390 178.377 176.094 -0.179 0.000 1.036 111 V CA 1.535 63.745 62.300 -0.150 0.000 1.020 111 V CB -0.943 30.795 31.823 -0.142 0.000 0.657 111 V HN -0.051 nan 8.190 nan 0.000 0.453 112 V N -0.773 118.960 119.914 -0.301 0.000 2.287 112 V HA -0.341 3.780 4.120 0.001 0.000 0.248 112 V C 2.543 178.542 176.094 -0.159 0.000 1.053 112 V CA 2.363 64.482 62.300 -0.302 0.000 1.027 112 V CB -0.890 30.619 31.823 -0.523 0.000 0.646 112 V HN 0.645 nan 8.190 nan 0.000 0.447 113 C N -0.659 118.535 119.300 -0.178 0.000 2.413 113 C HA -0.120 4.340 4.460 0.001 0.000 0.277 113 C C 2.766 177.696 174.990 -0.100 0.000 1.228 113 C CA 1.096 60.042 59.018 -0.120 0.000 1.731 113 C CB -0.841 26.806 27.740 -0.156 0.000 2.042 113 C HN 0.444 nan 8.230 nan 0.000 0.468 114 V N 0.566 120.430 119.914 -0.082 0.000 2.548 114 V HA -0.175 3.945 4.120 0.001 0.000 0.249 114 V C 2.565 178.682 176.094 0.038 0.000 1.055 114 V CA 1.566 63.855 62.300 -0.019 0.000 1.065 114 V CB -0.683 31.210 31.823 0.117 0.000 0.681 114 V HN 0.526 nan 8.190 nan 0.000 0.462 115 Q N 0.067 119.870 119.800 0.004 0.000 1.975 115 Q HA -0.180 4.160 4.340 0.001 0.000 0.205 115 Q C 2.243 178.263 176.000 0.034 0.000 0.990 115 Q CA 2.044 57.854 55.803 0.012 0.000 0.845 115 Q CB -0.632 28.087 28.738 -0.032 0.000 0.913 115 Q HN 0.566 nan 8.270 nan 0.000 0.420 116 I N 0.736 121.328 120.570 0.036 0.000 2.248 116 I HA -0.309 3.862 4.170 0.001 0.000 0.248 116 I C 2.264 178.497 176.117 0.193 0.000 1.107 116 I CA 1.204 62.573 61.300 0.115 0.000 1.373 116 I CB -0.436 37.639 38.000 0.125 0.000 1.055 116 I HN 0.107 nan 8.210 nan 0.000 0.418 117 A N 0.051 122.903 122.820 0.054 0.000 1.972 117 A HA -0.178 4.142 4.320 0.001 0.000 0.219 117 A C 2.247 179.869 177.584 0.064 0.000 1.169 117 A CA 1.450 53.468 52.037 -0.031 0.000 0.635 117 A CB -0.313 18.310 19.000 -0.629 0.000 0.810 117 A HN 0.332 nan 8.150 nan 0.000 0.446 118 E N -0.530 119.753 120.200 0.137 0.000 2.051 118 E HA -0.106 4.244 4.350 0.001 0.000 0.189 118 E C 1.966 178.614 176.600 0.081 0.000 0.979 118 E CA 0.794 57.278 56.400 0.139 0.000 0.803 118 E CB -0.663 29.111 29.700 0.122 0.000 0.761 118 E HN 0.459 nan 8.360 nan 0.000 0.451 119 L N 0.611 121.869 121.223 0.058 0.000 2.064 119 L HA -0.251 4.089 4.340 0.001 0.000 0.216 119 L C 1.815 178.641 176.870 -0.074 0.000 1.077 119 L CA 1.712 56.536 54.840 -0.027 0.000 0.766 119 L CB -0.613 41.407 42.059 -0.064 0.000 0.890 119 L HN 0.095 nan 8.230 nan 0.000 0.435 120 Y N -1.217 119.118 120.300 0.059 0.000 2.540 120 Y HA -0.108 4.443 4.550 0.001 0.000 0.240 120 Y C 2.618 178.560 175.900 0.070 0.000 1.003 120 Y CA 1.111 59.279 58.100 0.114 0.000 1.018 120 Y CB -0.758 37.856 38.460 0.256 0.000 1.043 120 Y HN -0.106 nan 8.280 nan 0.000 0.471 121 R N 0.510 121.129 120.500 0.198 0.000 2.405 121 R HA -0.273 4.068 4.340 0.001 0.000 0.255 121 R C 0.252 176.567 176.300 0.025 0.000 1.056 121 R CA 2.408 58.507 56.100 -0.002 0.000 0.949 121 R CB -0.512 29.651 30.300 -0.228 0.000 0.909 121 R HN 0.506 nan 8.270 nan 0.000 0.466 122 R N -1.433 119.080 120.500 0.022 0.000 2.718 122 R HA 0.251 4.592 4.340 0.001 0.000 0.307 122 R C -0.004 176.293 176.300 -0.005 0.000 1.244 122 R CA -0.171 55.931 56.100 0.003 0.000 1.348 122 R CB 1.221 31.513 30.300 -0.014 0.000 1.304 122 R HN -0.028 nan 8.270 nan 0.000 0.663 123 V N -0.238 119.670 119.914 -0.011 0.000 4.480 123 V HA 0.068 4.189 4.120 0.001 0.000 0.385 123 V C 0.368 176.424 176.094 -0.062 0.000 1.851 123 V CA 0.163 62.440 62.300 -0.039 0.000 1.759 123 V CB 0.519 32.309 31.823 -0.054 0.000 1.048 123 V HN 0.380 nan 8.190 nan 0.000 0.373 124 I N -0.335 120.200 120.570 -0.058 0.000 4.433 124 I HA 0.284 4.455 4.170 0.001 0.000 0.322 124 I C -0.138 175.968 176.117 -0.018 0.000 1.284 124 I CA 0.425 61.666 61.300 -0.098 0.000 1.269 124 I CB 1.156 38.985 38.000 -0.285 0.000 1.219 124 I HN 0.097 nan 8.210 nan 0.000 0.436 125 L N 3.645 124.898 121.223 0.051 0.000 2.255 125 L HA 0.400 4.740 4.340 0.001 0.000 0.289 125 L C -1.917 174.979 176.870 0.043 0.000 1.046 125 L CA -1.018 53.870 54.840 0.078 0.000 0.816 125 L CB -0.446 41.710 42.059 0.161 0.000 1.197 125 L HN 0.045 nan 8.230 nan 0.000 0.427 139 F N 1.137 121.120 119.950 0.055 0.000 2.596 139 F HA 0.788 5.316 4.527 0.000 0.000 0.311 139 F C -1.734 174.079 175.800 0.023 0.000 1.116 139 F CA -0.118 57.915 58.000 0.056 0.000 0.957 139 F CB 2.339 41.400 39.000 0.102 0.000 1.250 139 F HN 0.089 nan 8.300 nan 0.000 0.444 140 S N 7.043 122.172 115.700 -0.952 0.000 2.626 140 S HA 0.672 5.142 4.470 0.001 0.000 0.275 140 S C -2.484 171.642 174.600 -0.790 0.000 1.175 140 S CA -0.566 57.260 58.200 -0.624 0.000 0.982 140 S CB 1.129 64.157 63.200 -0.287 0.000 1.093 140 S HN 0.926 nan 8.310 nan 0.000 0.472 141 L N 4.529 125.406 121.223 -0.578 0.000 2.341 141 L HA 0.887 5.227 4.340 0.001 0.000 0.267 141 L C -2.000 174.729 176.870 -0.235 0.000 1.009 141 L CA -0.669 53.911 54.840 -0.434 0.000 0.819 141 L CB 1.681 43.512 42.059 -0.380 0.000 1.323 141 L HN 0.683 nan 8.230 nan 0.000 0.425 142 L N 4.819 125.926 121.223 -0.194 0.000 2.356 142 L HA 0.598 4.939 4.340 0.001 0.000 0.277 142 L C -0.751 176.081 176.870 -0.062 0.000 0.996 142 L CA 0.080 54.854 54.840 -0.111 0.000 0.822 142 L CB 1.702 43.688 42.059 -0.122 0.000 1.256 142 L HN 0.508 nan 8.230 nan 0.000 0.413 143 I N 1.674 122.247 120.570 0.005 0.000 2.441 143 I HA 0.539 4.709 4.170 0.001 0.000 0.295 143 I C -0.207 175.948 176.117 0.064 0.000 0.994 143 I CA -0.372 60.963 61.300 0.059 0.000 1.144 143 I CB 1.942 40.016 38.000 0.124 0.000 1.314 143 I HN 0.445 nan 8.210 nan 0.000 0.445 144 S N 7.390 123.128 115.700 0.065 0.000 2.561 144 S HA 0.788 5.259 4.470 0.001 0.000 0.303 144 S C -0.495 174.163 174.600 0.096 0.000 1.110 144 S CA -0.758 57.470 58.200 0.047 0.000 1.034 144 S CB 1.428 64.640 63.200 0.020 0.000 1.010 144 S HN 0.633 nan 8.310 nan 0.000 0.482 145 M N 0.309 119.978 119.600 0.115 0.000 2.622 145 M HA 0.621 5.101 4.480 0.001 0.000 0.276 145 M C -0.654 175.722 176.300 0.127 0.000 1.265 145 M CA -0.832 54.557 55.300 0.150 0.000 0.850 145 M CB 1.744 34.487 32.600 0.240 0.000 1.720 145 M HN 0.347 nan 8.290 nan 0.000 0.465 146 S N 1.108 116.865 115.700 0.096 0.000 2.465 146 S HA 0.191 4.662 4.470 0.001 0.000 0.280 146 S C 1.117 175.772 174.600 0.093 0.000 1.232 146 S CA 0.132 58.367 58.200 0.058 0.000 1.066 146 S CB 0.421 63.619 63.200 -0.003 0.000 0.929 146 S HN 0.801 nan 8.310 nan 0.000 0.494 147 S N 4.954 120.731 115.700 0.127 0.000 2.428 147 S HA -0.032 4.439 4.470 0.001 0.000 0.230 147 S C 1.411 176.088 174.600 0.129 0.000 1.014 147 S CA 0.469 58.798 58.200 0.216 0.000 0.957 147 S CB -0.297 63.021 63.200 0.196 0.000 0.784 147 S HN 0.789 nan 8.310 nan 0.000 0.499 148 K N 0.931 121.344 120.400 0.021 0.000 2.520 148 K HA 0.053 4.373 4.320 0.001 0.000 0.197 148 K C 1.441 177.927 176.600 -0.189 0.000 1.044 148 K CA 1.017 57.276 56.287 -0.046 0.000 0.938 148 K CB -0.551 31.920 32.500 -0.048 0.000 0.767 148 K HN 0.516 nan 8.250 nan 0.000 0.481 149 I N -0.603 119.714 120.570 -0.423 0.000 2.493 149 I HA -0.172 3.998 4.170 0.001 0.000 0.254 149 I C 0.441 175.989 176.117 -0.948 0.000 1.160 149 I CA 0.819 61.571 61.300 -0.914 0.000 1.445 149 I CB -0.019 37.128 38.000 -1.422 0.000 1.086 149 I HN 0.152 nan 8.210 nan 0.000 0.433 162 D N -2.606 117.931 120.400 0.228 0.000 2.439 162 D HA -0.240 4.401 4.640 0.001 0.000 0.172 162 D C -0.118 176.392 176.300 0.350 0.000 1.026 162 D CA 2.025 56.222 54.000 0.329 0.000 1.043 162 D CB -1.221 39.733 40.800 0.257 0.000 1.098 162 D HN 0.473 nan 8.370 nan 0.000 0.467 163 F N -0.861 119.178 119.950 0.148 0.000 2.619 163 F HA 0.406 4.933 4.527 -0.000 0.000 0.281 163 F C 2.088 177.969 175.800 0.135 0.000 1.065 163 F CA 0.926 58.997 58.000 0.117 0.000 1.304 163 F CB -0.137 38.904 39.000 0.067 0.000 1.059 163 F HN -0.016 nan 8.300 nan 0.000 0.648 164 G N 1.103 110.100 108.800 0.329 0.000 2.442 164 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 164 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 164 G C 1.553 176.533 174.900 0.134 0.000 1.141 164 G CA 1.254 46.473 45.100 0.198 0.000 0.763 164 G HN 0.250 nan 8.290 nan 0.000 0.554 165 K N -0.120 120.377 120.400 0.162 0.000 1.973 165 K HA 0.061 4.381 4.320 0.001 0.000 0.210 165 K C 2.376 179.138 176.600 0.270 0.000 1.045 165 K CA 0.963 57.349 56.287 0.166 0.000 0.937 165 K CB -0.753 31.822 32.500 0.125 0.000 0.721 165 K HN 0.214 nan 8.250 nan 0.000 0.438 166 L N 0.276 121.727 121.223 0.380 0.000 2.137 166 L HA -0.203 4.137 4.340 0.001 0.000 0.213 166 L C 1.921 178.815 176.870 0.041 0.000 1.085 166 L CA 1.437 56.424 54.840 0.245 0.000 0.760 166 L CB -0.294 41.762 42.059 -0.005 0.000 0.893 166 L HN 0.063 nan 8.230 nan 0.000 0.434 167 V N -1.145 118.730 119.914 -0.066 0.000 2.453 167 V HA -0.259 3.862 4.120 0.001 0.000 0.247 167 V C 2.142 178.267 176.094 0.052 0.000 1.048 167 V CA 1.841 64.092 62.300 -0.082 0.000 1.049 167 V CB -0.420 31.319 31.823 -0.142 0.000 0.672 167 V HN 0.541 nan 8.190 nan 0.000 0.457 168 F N 0.286 120.226 119.950 -0.016 0.000 2.075 168 F HA -0.173 4.354 4.527 0.001 0.000 0.297 168 F C 2.250 178.062 175.800 0.020 0.000 1.113 168 F CA 2.010 60.014 58.000 0.007 0.000 1.218 168 F CB -0.343 38.664 39.000 0.011 0.000 0.984 168 F HN -0.042 nan 8.300 nan 0.000 0.472 169 V N 0.091 120.121 119.914 0.194 0.000 2.332 169 V HA -0.315 3.806 4.120 0.001 0.000 0.248 169 V C 2.330 178.433 176.094 0.015 0.000 1.055 169 V CA 1.644 64.012 62.300 0.115 0.000 1.038 169 V CB -0.734 31.215 31.823 0.211 0.000 0.651 169 V HN 0.267 nan 8.190 nan 0.000 0.450 170 L N -0.415 120.811 121.223 0.004 0.000 2.156 170 L HA -0.082 4.258 4.340 0.001 0.000 0.208 170 L C 2.296 179.094 176.870 -0.121 0.000 1.095 170 L CA 1.709 56.521 54.840 -0.047 0.000 0.770 170 L CB -0.890 41.139 42.059 -0.049 0.000 0.914 170 L HN 0.280 nan 8.230 nan 0.000 0.439 171 K N -1.496 118.808 120.400 -0.160 0.000 2.167 171 K HA -0.113 4.207 4.320 0.001 0.000 0.203 171 K C 2.241 178.668 176.600 -0.288 0.000 1.052 171 K CA 0.943 57.094 56.287 -0.228 0.000 0.956 171 K CB -0.078 32.285 32.500 -0.229 0.000 0.735 171 K HN 0.317 nan 8.250 nan 0.000 0.451 172 C N 0.791 119.930 119.300 -0.268 0.000 2.413 172 C HA -0.074 4.386 4.460 0.001 0.000 0.277 172 C C 2.405 177.346 174.990 -0.081 0.000 1.265 172 C CA 0.549 59.499 59.018 -0.114 0.000 1.752 172 C CB -0.667 27.042 27.740 -0.053 0.000 1.998 172 C HN 0.475 nan 8.230 nan 0.000 0.489 173 I N 0.316 120.823 120.570 -0.105 0.000 2.315 173 I HA -0.184 3.987 4.170 0.001 0.000 0.248 173 I C 2.449 178.429 176.117 -0.228 0.000 1.117 173 I CA 1.479 62.716 61.300 -0.105 0.000 1.404 173 I CB -0.429 37.537 38.000 -0.058 0.000 1.071 173 I HN 0.337 nan 8.210 nan 0.000 0.419 174 K N 0.421 120.645 120.400 -0.293 0.000 2.365 174 K HA -0.119 4.201 4.320 0.001 0.000 0.199 174 K C 0.910 177.159 176.600 -0.586 0.000 1.045 174 K CA 0.833 56.893 56.287 -0.378 0.000 0.962 174 K CB -0.002 32.312 32.500 -0.310 0.000 0.759 174 K HN 0.218 nan 8.250 nan 0.000 0.469 175 D N 0.555 120.566 120.400 -0.649 0.000 2.363 175 D HA -0.063 4.578 4.640 0.001 0.000 0.226 175 D C 1.145 176.877 176.300 -0.946 0.000 1.020 175 D CA 0.736 54.140 54.000 -0.993 0.000 0.892 175 D CB 0.206 40.123 40.800 -1.472 0.000 0.900 175 D HN 0.368 nan 8.370 nan 0.000 0.531 176 M N -2.722 116.538 119.600 -0.565 0.000 2.504 176 M HA 0.208 4.688 4.480 0.001 0.000 0.370 176 M C -0.489 175.795 176.300 -0.027 0.000 1.110 176 M CA -0.487 54.720 55.300 -0.156 0.000 0.938 176 M CB 0.269 32.919 32.600 0.083 0.000 1.460 176 M HN -0.178 nan 8.290 nan 0.000 0.535 177 Y N 0.352 120.538 120.300 -0.190 0.000 4.236 177 Y HA -0.237 4.314 4.550 0.001 0.000 0.220 177 Y C 0.927 176.601 175.900 -0.376 0.000 1.115 177 Y CA 0.816 58.767 58.100 -0.249 0.000 1.811 177 Y CB -2.767 35.576 38.460 -0.196 0.000 1.581 177 Y HN 0.878 nan 8.280 nan 0.000 0.643 178 A N 0.000 122.693 122.820 -0.211 0.000 2.254 178 A HA 0.000 4.320 4.320 0.001 0.000 0.244 178 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 178 A CB 0.000 18.765 19.000 -0.391 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486