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 2xzn_1_8 DATA FIRST_RESID 23 DATA SEQUENCE KKGGKKKWTK GKAKDKVNHA VFIEKKNVES IINNPSKVGK VLTVSTVVEK DATA SEQUENCE LKVNGSLARQ LMRTMADRKL VEKVAKNGNQ WVYSVIGGVK EDK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.618 176.600 0.030 0.000 0.988 23 K CA 0.000 56.301 56.287 0.024 0.000 0.838 23 K CB 0.000 32.512 32.500 0.020 0.000 1.064 24 K N 0.734 121.158 120.400 0.039 0.000 2.613 24 K HA 0.342 4.662 4.320 0.000 0.000 0.248 24 K C -0.239 176.398 176.600 0.062 0.000 0.959 24 K CA -0.280 56.038 56.287 0.052 0.000 0.855 24 K CB 1.884 34.425 32.500 0.067 0.000 1.143 24 K HN 0.221 nan 8.250 nan 0.000 0.437 25 G N 1.745 110.573 108.800 0.047 0.000 3.441 25 G HA2 0.100 4.060 3.960 0.000 0.000 0.263 25 G HA3 0.100 4.060 3.960 0.000 0.000 0.263 25 G C 0.515 175.430 174.900 0.025 0.000 1.014 25 G CA -0.286 44.839 45.100 0.041 0.000 0.833 25 G HN 0.602 nan 8.290 nan 0.000 0.514 26 G N 1.524 110.340 108.800 0.027 0.000 2.414 26 G HA2 0.379 4.339 3.960 0.000 0.000 0.236 26 G HA3 0.379 4.339 3.960 0.000 0.000 0.236 26 G C 0.286 175.165 174.900 -0.035 0.000 1.293 26 G CA -0.263 44.838 45.100 0.002 0.000 0.869 26 G HN 0.320 nan 8.290 nan 0.000 0.556 27 K N 1.672 122.029 120.400 -0.072 0.000 2.098 27 K HA 0.233 4.553 4.320 0.000 0.000 0.261 27 K C 0.619 177.094 176.600 -0.208 0.000 0.987 27 K CA -0.824 55.377 56.287 -0.144 0.000 0.916 27 K CB 1.086 33.518 32.500 -0.112 0.000 1.039 27 K HN 0.772 nan 8.250 nan 0.000 0.455 28 K N 0.713 120.904 120.400 -0.349 0.000 3.882 28 K HA -0.296 4.024 4.320 0.000 0.000 0.273 28 K C -0.198 176.241 176.600 -0.269 0.000 0.791 28 K CA 1.750 57.793 56.287 -0.407 0.000 0.620 28 K CB -1.355 30.980 32.500 -0.276 0.000 1.788 28 K HN 0.846 nan 8.250 nan 0.000 0.431 29 K N -0.494 119.761 120.400 -0.242 0.000 2.424 29 K HA 0.049 4.369 4.320 0.000 0.000 0.200 29 K C 0.614 177.237 176.600 0.038 0.000 1.279 29 K CA -0.269 55.974 56.287 -0.073 0.000 0.918 29 K CB -0.282 32.205 32.500 -0.022 0.000 1.287 29 K HN 0.385 nan 8.250 nan 0.000 0.502 30 W N 3.370 124.670 121.300 -0.000 0.000 2.124 30 W HA 0.480 5.140 4.660 0.000 0.000 0.356 30 W C -0.656 175.862 176.519 -0.001 0.000 1.302 30 W CA 0.246 57.590 57.345 -0.001 0.000 1.293 30 W CB -0.055 29.404 29.460 -0.001 0.000 1.199 30 W HN 0.049 nan 8.180 nan 0.000 0.606 31 T N 1.874 116.782 114.554 0.590 0.000 3.233 31 T HA -0.005 4.345 4.350 0.000 0.000 0.400 31 T C -0.727 174.092 174.700 0.198 0.000 1.740 31 T CA -0.972 61.384 62.100 0.427 0.000 1.060 31 T CB 0.213 69.208 68.868 0.212 0.000 1.720 31 T HN 0.820 nan 8.240 nan 0.000 0.485 32 K N 1.317 121.804 120.400 0.145 0.000 2.572 32 K HA 0.151 4.471 4.320 0.000 0.000 0.273 32 K C 0.888 177.526 176.600 0.062 0.000 0.990 32 K CA 1.939 58.271 56.287 0.075 0.000 1.097 32 K CB -0.441 32.096 32.500 0.062 0.000 0.819 32 K HN 1.041 nan 8.250 nan 0.000 0.482 33 G N 3.061 111.886 108.800 0.041 0.000 2.286 33 G HA2 -0.106 3.854 3.960 0.000 0.000 0.118 33 G HA3 -0.106 3.854 3.960 0.000 0.000 0.118 33 G C -1.605 173.310 174.900 0.026 0.000 1.267 33 G CA -0.217 44.904 45.100 0.034 0.000 1.171 33 G HN 0.770 nan 8.290 nan 0.000 0.465 34 K N 0.099 120.515 120.400 0.027 0.000 2.276 34 K HA 0.782 5.102 4.320 0.000 0.000 0.283 34 K C 0.080 176.693 176.600 0.021 0.000 1.044 34 K CA 0.569 56.869 56.287 0.021 0.000 0.944 34 K CB 1.821 34.333 32.500 0.020 0.000 1.012 34 K HN 1.434 nan 8.250 nan 0.000 0.472 35 A N 3.604 126.431 122.820 0.011 0.000 3.290 35 A HA 0.222 4.542 4.320 0.000 0.000 0.297 35 A C -0.586 176.999 177.584 0.003 0.000 1.285 35 A CA -0.691 51.349 52.037 0.005 0.000 1.060 35 A CB -0.415 18.581 19.000 -0.007 0.000 1.114 35 A HN 0.609 nan 8.150 nan 0.000 0.601 36 K N 1.679 122.084 120.400 0.008 0.000 2.257 36 K HA 0.193 4.513 4.320 0.000 0.000 0.270 36 K C -0.847 175.755 176.600 0.003 0.000 1.098 36 K CA -0.353 55.937 56.287 0.005 0.000 0.943 36 K CB -0.029 32.476 32.500 0.010 0.000 1.316 36 K HN 0.419 nan 8.250 nan 0.000 0.447 37 D N 3.120 123.517 120.400 -0.006 0.000 2.472 37 D HA -0.066 4.574 4.640 0.000 0.000 0.248 37 D C -0.222 176.066 176.300 -0.020 0.000 1.174 37 D CA 0.294 54.287 54.000 -0.012 0.000 0.883 37 D CB 0.765 41.552 40.800 -0.020 0.000 1.149 37 D HN 0.220 nan 8.370 nan 0.000 0.488 38 K N 3.014 123.404 120.400 -0.016 0.000 2.351 38 K HA 0.064 4.384 4.320 0.000 0.000 0.287 38 K C -0.672 175.876 176.600 -0.088 0.000 1.068 38 K CA -0.346 55.928 56.287 -0.022 0.000 0.998 38 K CB -0.065 32.439 32.500 0.006 0.000 0.968 38 K HN 0.115 nan 8.250 nan 0.000 0.464 39 V N 4.982 124.810 119.914 -0.144 0.000 2.678 39 V HA -0.155 3.965 4.120 0.000 0.000 0.304 39 V C 0.537 176.350 176.094 -0.468 0.000 1.086 39 V CA 0.316 62.443 62.300 -0.288 0.000 1.246 39 V CB -0.217 31.402 31.823 -0.340 0.000 0.861 39 V HN 0.721 nan 8.190 nan 0.000 0.491 40 N N 4.780 123.292 118.700 -0.312 0.000 2.739 40 N HA 0.098 4.838 4.740 0.000 0.000 0.266 40 N C 0.231 175.574 175.510 -0.278 0.000 1.168 40 N CA -0.042 52.864 53.050 -0.238 0.000 1.055 40 N CB -0.062 38.356 38.487 -0.115 0.000 1.393 40 N HN 0.660 nan 8.380 nan 0.000 0.514 41 H N 0.604 119.623 119.070 -0.086 0.000 2.836 41 H HA 0.262 4.818 4.556 0.000 0.000 0.368 41 H C 0.295 175.509 175.328 -0.190 0.000 1.164 41 H CA 0.090 56.066 56.048 -0.118 0.000 1.425 41 H CB 0.937 30.636 29.762 -0.107 0.000 1.414 41 H HN 0.406 nan 8.280 nan 0.000 0.614 42 A N 0.954 123.682 122.820 -0.153 0.000 2.384 42 A HA 0.469 4.789 4.320 0.000 0.000 0.312 42 A C 0.529 177.869 177.584 -0.407 0.000 1.113 42 A CA -0.671 51.094 52.037 -0.454 0.000 0.779 42 A CB 1.183 19.751 19.000 -0.720 0.000 1.307 42 A HN 0.442 nan 8.150 nan 0.000 0.436 43 V N -0.481 119.102 119.914 -0.552 0.000 3.528 43 V HA 0.276 4.396 4.120 0.000 0.000 0.294 43 V C -0.367 175.630 176.094 -0.162 0.000 1.404 43 V CA 0.090 62.229 62.300 -0.269 0.000 1.065 43 V CB -1.737 30.003 31.823 -0.139 0.000 0.904 43 V HN 0.690 nan 8.190 nan 0.000 0.435 44 F N -0.471 119.479 119.950 -0.000 0.000 2.563 44 F HA 0.909 5.436 4.527 0.000 0.000 0.316 44 F C -1.011 174.787 175.800 -0.003 0.000 1.076 44 F CA -2.917 55.081 58.000 -0.002 0.000 0.921 44 F CB 1.131 40.130 39.000 -0.001 0.000 1.209 44 F HN -0.158 nan 8.300 nan 0.000 0.462 45 I N 1.301 122.044 120.570 0.288 0.000 2.499 45 I HA 0.350 4.520 4.170 0.000 0.000 0.288 45 I C -0.525 175.669 176.117 0.128 0.000 1.048 45 I CA -0.790 60.622 61.300 0.187 0.000 1.062 45 I CB 2.017 40.069 38.000 0.087 0.000 1.238 45 I HN 0.742 nan 8.210 nan 0.000 0.426 46 E N 4.216 124.476 120.200 0.100 0.000 2.366 46 E HA 0.079 4.429 4.350 0.000 0.000 0.266 46 E C 0.686 177.304 176.600 0.029 0.000 1.051 46 E CA -0.477 55.946 56.400 0.039 0.000 0.884 46 E CB 1.009 30.718 29.700 0.015 0.000 1.006 46 E HN 0.597 nan 8.360 nan 0.000 0.417 47 K N 2.918 123.326 120.400 0.015 0.000 2.360 47 K HA -0.184 4.136 4.320 0.000 0.000 0.201 47 K C 1.059 177.666 176.600 0.011 0.000 1.046 47 K CA 1.522 57.816 56.287 0.012 0.000 0.940 47 K CB -0.036 32.467 32.500 0.005 0.000 0.748 47 K HN 0.308 nan 8.250 nan 0.000 0.465 48 K N 0.208 120.614 120.400 0.010 0.000 2.366 48 K HA 0.075 4.395 4.320 0.000 0.000 0.198 48 K C 0.783 177.391 176.600 0.013 0.000 1.044 48 K CA 0.978 57.271 56.287 0.008 0.000 0.973 48 K CB 0.030 32.534 32.500 0.005 0.000 0.767 48 K HN 0.291 nan 8.250 nan 0.000 0.475 49 N N -0.243 118.468 118.700 0.019 0.000 2.317 49 N HA 0.001 4.741 4.740 0.000 0.000 0.199 49 N C 1.650 177.172 175.510 0.020 0.000 1.145 49 N CA 0.146 53.209 53.050 0.021 0.000 0.882 49 N CB 0.175 38.680 38.487 0.031 0.000 1.113 49 N HN -0.153 nan 8.380 nan 0.000 0.486 50 V N 2.427 122.354 119.914 0.022 0.000 2.225 50 V HA -0.325 3.795 4.120 0.000 0.000 0.252 50 V C 2.552 178.653 176.094 0.013 0.000 1.055 50 V CA 2.368 64.679 62.300 0.019 0.000 1.032 50 V CB -0.512 31.322 31.823 0.018 0.000 0.655 50 V HN 0.250 nan 8.190 nan 0.000 0.458 51 E N 0.501 120.707 120.200 0.011 0.000 2.031 51 E HA -0.184 4.166 4.350 0.000 0.000 0.193 51 E C 2.368 178.973 176.600 0.008 0.000 0.994 51 E CA 1.888 58.294 56.400 0.009 0.000 0.800 51 E CB -0.528 29.177 29.700 0.008 0.000 0.752 51 E HN 0.772 nan 8.360 nan 0.000 0.447 52 S N 0.189 115.895 115.700 0.009 0.000 2.380 52 S HA -0.248 4.222 4.470 0.000 0.000 0.229 52 S C 2.160 176.764 174.600 0.007 0.000 1.043 52 S CA 1.680 59.885 58.200 0.008 0.000 1.038 52 S CB -0.744 62.461 63.200 0.009 0.000 0.872 52 S HN 0.339 nan 8.310 nan 0.000 0.456 53 I N 1.304 121.878 120.570 0.008 0.000 2.406 53 I HA -0.047 4.123 4.170 0.000 0.000 0.249 53 I C 2.318 178.435 176.117 0.001 0.000 1.122 53 I CA 0.945 62.248 61.300 0.005 0.000 1.431 53 I CB -0.349 37.654 38.000 0.005 0.000 1.087 53 I HN 0.282 nan 8.210 nan 0.000 0.424 54 I N 0.957 121.527 120.570 0.001 0.000 2.226 54 I HA -0.297 3.873 4.170 0.000 0.000 0.245 54 I C 1.884 178.001 176.117 0.001 0.000 1.100 54 I CA 1.338 62.637 61.300 -0.002 0.000 1.374 54 I CB -0.563 37.438 38.000 0.001 0.000 1.057 54 I HN 0.320 nan 8.210 nan 0.000 0.413 55 N N 0.828 119.530 118.700 0.004 0.000 2.512 55 N HA -0.087 4.653 4.740 0.000 0.000 0.183 55 N C 0.655 176.170 175.510 0.007 0.000 1.073 55 N CA 0.569 53.623 53.050 0.007 0.000 0.911 55 N CB -0.251 38.241 38.487 0.008 0.000 0.964 55 N HN 0.307 nan 8.380 nan 0.000 0.447 56 N N 1.620 120.323 118.700 0.005 0.000 3.091 56 N HA 0.136 4.876 4.740 0.000 0.000 0.255 56 N C -1.745 173.768 175.510 0.005 0.000 1.204 56 N CA -1.452 51.601 53.050 0.006 0.000 0.990 56 N CB 1.198 39.689 38.487 0.006 0.000 1.260 56 N HN 0.129 nan 8.380 nan 0.000 0.502 57 P HA 0.047 nan 4.420 nan 0.000 0.222 57 P C 0.854 178.163 177.300 0.015 0.000 1.157 57 P CA 0.409 63.514 63.100 0.009 0.000 0.816 57 P CB 0.440 32.149 31.700 0.015 0.000 0.813 58 S N 0.406 116.116 115.700 0.016 0.000 2.584 58 S HA -0.093 4.377 4.470 0.000 0.000 0.240 58 S C 1.802 176.411 174.600 0.014 0.000 0.975 58 S CA 0.762 58.972 58.200 0.017 0.000 0.949 58 S CB -0.634 62.575 63.200 0.016 0.000 0.761 58 S HN 0.326 nan 8.310 nan 0.000 0.536 59 K N 1.336 121.743 120.400 0.011 0.000 2.167 59 K HA 0.045 4.365 4.320 0.000 0.000 0.203 59 K C 0.305 176.911 176.600 0.010 0.000 1.052 59 K CA 0.712 57.005 56.287 0.009 0.000 0.956 59 K CB 0.210 32.714 32.500 0.007 0.000 0.735 59 K HN 0.151 nan 8.250 nan 0.000 0.451 60 V N 2.465 122.385 119.914 0.011 0.000 2.443 60 V HA 0.235 4.355 4.120 0.000 0.000 0.326 60 V C 0.293 176.399 176.094 0.019 0.000 1.580 60 V CA 0.074 62.381 62.300 0.011 0.000 1.629 60 V CB -0.729 31.097 31.823 0.006 0.000 1.471 60 V HN 0.622 nan 8.190 nan 0.000 0.532 61 G N 2.083 110.895 108.800 0.018 0.000 2.894 61 G HA2 -0.257 3.703 3.960 0.000 0.000 0.247 61 G HA3 -0.257 3.703 3.960 0.000 0.000 0.247 61 G C 0.616 175.532 174.900 0.028 0.000 1.442 61 G CA 0.306 45.419 45.100 0.022 0.000 0.897 61 G HN 0.448 nan 8.290 nan 0.000 0.550 62 K N -0.873 119.544 120.400 0.029 0.000 1.984 62 K HA 0.057 4.377 4.320 0.000 0.000 0.209 62 K C 1.391 178.020 176.600 0.047 0.000 1.046 62 K CA 1.715 58.022 56.287 0.034 0.000 0.934 62 K CB -0.230 32.287 32.500 0.029 0.000 0.717 62 K HN 0.399 nan 8.250 nan 0.000 0.438 63 V N 2.472 122.415 119.914 0.050 0.000 2.546 63 V HA 0.179 4.299 4.120 0.000 0.000 0.284 63 V C -0.139 176.004 176.094 0.082 0.000 1.050 63 V CA -0.423 61.919 62.300 0.069 0.000 0.981 63 V CB 1.155 33.014 31.823 0.060 0.000 0.990 63 V HN 0.149 nan 8.190 nan 0.000 0.474 64 L N 4.852 126.150 121.223 0.125 0.000 2.324 64 L HA 0.539 4.879 4.340 0.000 0.000 0.274 64 L C 0.088 177.068 176.870 0.184 0.000 1.012 64 L CA 0.213 55.127 54.840 0.124 0.000 0.859 64 L CB 1.448 43.571 42.059 0.108 0.000 1.224 64 L HN 0.723 nan 8.230 nan 0.000 0.429 65 T N 0.628 115.256 114.554 0.123 0.000 2.908 65 T HA 0.208 4.558 4.350 0.000 0.000 0.290 65 T C 1.489 176.203 174.700 0.023 0.000 1.034 65 T CA -0.668 61.517 62.100 0.142 0.000 1.010 65 T CB 2.357 71.300 68.868 0.125 0.000 1.068 65 T HN 0.179 nan 8.240 nan 0.000 0.481 66 V N 1.631 121.516 119.914 -0.047 0.000 2.352 66 V HA -0.288 3.832 4.120 0.000 0.000 0.263 66 V C 2.650 178.662 176.094 -0.137 0.000 1.103 66 V CA 2.632 64.809 62.300 -0.205 0.000 1.099 66 V CB -1.558 30.090 31.823 -0.293 0.000 0.685 66 V HN 1.055 nan 8.190 nan 0.000 0.455 67 S N 0.945 116.602 115.700 -0.072 0.000 2.329 67 S HA -0.221 4.249 4.470 0.000 0.000 0.215 67 S C 2.145 176.721 174.600 -0.040 0.000 1.031 67 S CA 1.755 59.920 58.200 -0.058 0.000 0.985 67 S CB -1.276 61.909 63.200 -0.026 0.000 0.917 67 S HN 0.740 nan 8.310 nan 0.000 0.441 68 T N 1.888 116.435 114.554 -0.012 0.000 2.620 68 T HA -0.179 4.171 4.350 0.000 0.000 0.267 68 T C 1.853 176.544 174.700 -0.015 0.000 1.044 68 T CA 1.731 63.831 62.100 -0.002 0.000 1.161 68 T CB -1.532 67.346 68.868 0.017 0.000 0.862 68 T HN 0.231 nan 8.240 nan 0.000 0.438 69 V N 1.637 121.531 119.914 -0.033 0.000 2.278 69 V HA -0.197 3.923 4.120 0.000 0.000 0.251 69 V C 2.951 179.016 176.094 -0.048 0.000 1.062 69 V CA 1.969 64.239 62.300 -0.050 0.000 1.038 69 V CB -0.921 30.848 31.823 -0.090 0.000 0.646 69 V HN 0.475 nan 8.190 nan 0.000 0.447 70 V N -0.462 119.410 119.914 -0.069 0.000 2.427 70 V HA -0.167 3.953 4.120 0.000 0.000 0.248 70 V C 2.535 178.643 176.094 0.024 0.000 1.051 70 V CA 1.576 63.840 62.300 -0.059 0.000 1.048 70 V CB -0.728 30.993 31.823 -0.170 0.000 0.666 70 V HN 0.545 nan 8.190 nan 0.000 0.456 71 E N 1.005 121.211 120.200 0.010 0.000 2.065 71 E HA -0.240 4.110 4.350 0.000 0.000 0.201 71 E C 2.165 178.782 176.600 0.029 0.000 1.016 71 E CA 1.489 57.906 56.400 0.029 0.000 0.818 71 E CB -0.300 29.408 29.700 0.014 0.000 0.749 71 E HN 0.570 nan 8.360 nan 0.000 0.453 72 K N 0.134 120.543 120.400 0.016 0.000 2.211 72 K HA 0.096 4.416 4.320 0.000 0.000 0.201 72 K C 2.226 178.833 176.600 0.012 0.000 1.052 72 K CA 0.462 56.756 56.287 0.012 0.000 0.973 72 K CB 0.132 32.636 32.500 0.007 0.000 0.766 72 K HN 0.212 nan 8.250 nan 0.000 0.466 73 L N 0.074 121.305 121.223 0.014 0.000 2.693 73 L HA 0.295 4.635 4.340 0.000 0.000 0.235 73 L C 0.073 176.957 176.870 0.025 0.000 1.127 73 L CA -0.308 54.538 54.840 0.011 0.000 0.914 73 L CB -0.229 41.828 42.059 -0.003 0.000 1.193 73 L HN 0.007 nan 8.230 nan 0.000 0.502 74 K N 0.894 121.339 120.400 0.076 0.000 3.129 74 K HA -0.124 4.196 4.320 0.000 0.000 0.273 74 K C -0.677 176.012 176.600 0.149 0.000 1.123 74 K CA 0.263 56.636 56.287 0.144 0.000 0.800 74 K CB -1.437 31.050 32.500 -0.021 0.000 1.238 74 K HN 0.202 nan 8.250 nan 0.000 0.492 75 V N 2.333 122.293 119.914 0.076 0.000 2.409 75 V HA 0.184 4.304 4.120 0.000 0.000 0.291 75 V C 0.442 176.462 176.094 -0.122 0.000 1.020 75 V CA -1.185 61.096 62.300 -0.031 0.000 0.848 75 V CB 1.539 33.327 31.823 -0.059 0.000 0.990 75 V HN 0.312 nan 8.190 nan 0.000 0.430 76 N N 3.692 122.291 118.700 -0.168 0.000 2.492 76 N HA 0.050 4.790 4.740 0.000 0.000 0.260 76 N C 1.360 176.737 175.510 -0.221 0.000 1.215 76 N CA 0.475 53.367 53.050 -0.264 0.000 0.923 76 N CB 1.510 39.872 38.487 -0.209 0.000 1.092 76 N HN 0.668 nan 8.380 nan 0.000 0.448 77 G N 2.190 110.841 108.800 -0.249 0.000 2.732 77 G HA2 -0.460 3.500 3.960 0.000 0.000 0.222 77 G HA3 -0.460 3.500 3.960 0.000 0.000 0.222 77 G C 1.510 176.248 174.900 -0.270 0.000 1.203 77 G CA 2.504 47.440 45.100 -0.274 0.000 0.780 77 G HN 0.810 nan 8.290 nan 0.000 0.621 78 S N 0.591 116.164 115.700 -0.211 0.000 2.393 78 S HA -0.228 4.242 4.470 0.000 0.000 0.234 78 S C 2.305 176.816 174.600 -0.148 0.000 1.064 78 S CA 1.692 59.794 58.200 -0.165 0.000 1.088 78 S CB -0.602 62.533 63.200 -0.109 0.000 0.939 78 S HN 0.343 nan 8.310 nan 0.000 0.448 79 L N 1.296 122.436 121.223 -0.137 0.000 2.023 79 L HA -0.029 4.311 4.340 0.000 0.000 0.205 79 L C 2.997 179.790 176.870 -0.129 0.000 1.073 79 L CA 1.284 56.058 54.840 -0.109 0.000 0.745 79 L CB -0.904 41.095 42.059 -0.101 0.000 0.900 79 L HN 0.450 nan 8.230 nan 0.000 0.435 80 A N 0.222 122.941 122.820 -0.167 0.000 1.927 80 A HA -0.308 4.012 4.320 0.000 0.000 0.220 80 A C 2.202 179.654 177.584 -0.221 0.000 1.185 80 A CA 2.117 54.045 52.037 -0.183 0.000 0.639 80 A CB -0.629 18.244 19.000 -0.212 0.000 0.820 80 A HN 0.457 nan 8.150 nan 0.000 0.451 81 R N -0.746 119.565 120.500 -0.314 0.000 2.097 81 R HA -0.220 4.120 4.340 0.000 0.000 0.236 81 R C 2.525 178.771 176.300 -0.089 0.000 1.135 81 R CA 2.040 57.929 56.100 -0.352 0.000 0.934 81 R CB -0.526 29.504 30.300 -0.449 0.000 0.846 81 R HN 0.723 nan 8.270 nan 0.000 0.431 82 Q N 0.583 120.346 119.800 -0.060 0.000 2.112 82 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 82 Q C 2.187 178.173 176.000 -0.023 0.000 0.987 82 Q CA 1.543 57.341 55.803 -0.009 0.000 0.858 82 Q CB -0.291 28.438 28.738 -0.014 0.000 0.905 82 Q HN 0.390 nan 8.270 nan 0.000 0.420 83 L N -0.529 120.661 121.223 -0.056 0.000 2.191 83 L HA -0.151 4.189 4.340 0.000 0.000 0.212 83 L C 2.314 179.137 176.870 -0.077 0.000 1.103 83 L CA 0.836 55.642 54.840 -0.057 0.000 0.769 83 L CB -0.503 41.516 42.059 -0.067 0.000 0.908 83 L HN 0.330 nan 8.230 nan 0.000 0.438 84 M N -0.666 118.867 119.600 -0.112 0.000 2.191 84 M HA -0.056 4.424 4.480 0.000 0.000 0.262 84 M C 2.481 178.700 176.300 -0.134 0.000 1.083 84 M CA 1.353 56.528 55.300 -0.208 0.000 1.154 84 M CB -0.382 32.031 32.600 -0.313 0.000 1.344 84 M HN 0.084 nan 8.290 nan 0.000 0.431 85 R N -0.113 120.394 120.500 0.012 0.000 2.103 85 R HA -0.120 4.220 4.340 0.000 0.000 0.242 85 R C 2.238 178.559 176.300 0.036 0.000 1.142 85 R CA 1.829 57.975 56.100 0.076 0.000 0.960 85 R CB -0.948 29.429 30.300 0.128 0.000 0.858 85 R HN 0.372 nan 8.270 nan 0.000 0.439 86 T N 1.364 115.927 114.554 0.014 0.000 2.652 86 T HA -0.166 4.185 4.350 0.000 0.000 0.267 86 T C 1.881 176.585 174.700 0.008 0.000 1.039 86 T CA 1.725 63.831 62.100 0.010 0.000 1.153 86 T CB -0.109 68.759 68.868 0.000 0.000 0.863 86 T HN 0.206 nan 8.240 nan 0.000 0.428 87 M N 0.628 120.222 119.600 -0.011 0.000 2.229 87 M HA 0.024 4.504 4.480 0.000 0.000 0.264 87 M C 2.711 179.025 176.300 0.023 0.000 1.063 87 M CA 1.255 56.553 55.300 -0.003 0.000 1.114 87 M CB -0.360 32.225 32.600 -0.025 0.000 1.387 87 M HN 0.263 nan 8.290 nan 0.000 0.420 88 A N 0.240 123.079 122.820 0.031 0.000 1.933 88 A HA -0.190 4.130 4.320 0.000 0.000 0.218 88 A C 1.924 179.553 177.584 0.074 0.000 1.175 88 A CA 1.808 53.906 52.037 0.102 0.000 0.628 88 A CB -0.674 18.429 19.000 0.172 0.000 0.814 88 A HN 0.392 nan 8.150 nan 0.000 0.444 89 D N -0.367 120.064 120.400 0.052 0.000 2.117 89 D HA -0.075 4.565 4.640 0.000 0.000 0.198 89 D C 1.060 177.379 176.300 0.032 0.000 0.982 89 D CA 0.751 54.775 54.000 0.040 0.000 0.828 89 D CB -0.144 40.676 40.800 0.033 0.000 0.967 89 D HN 0.360 nan 8.370 nan 0.000 0.464 90 R N 1.460 121.977 120.500 0.028 0.000 4.624 90 R HA 0.075 4.415 4.340 0.000 0.000 0.214 90 R C 0.265 176.581 176.300 0.027 0.000 2.026 90 R CA -0.055 56.059 56.100 0.024 0.000 1.676 90 R CB -0.208 30.103 30.300 0.018 0.000 1.291 90 R HN 0.090 nan 8.270 nan 0.000 0.739 91 K N 0.415 120.834 120.400 0.031 0.000 3.082 91 K HA -0.216 4.104 4.320 0.000 0.000 0.246 91 K C 0.973 177.594 176.600 0.035 0.000 0.842 91 K CA 0.501 56.808 56.287 0.033 0.000 0.612 91 K CB -0.571 31.943 32.500 0.024 0.000 1.403 91 K HN 0.262 nan 8.250 nan 0.000 0.484 92 L N -1.611 119.635 121.223 0.039 0.000 2.515 92 L HA 0.149 4.489 4.340 0.000 0.000 0.223 92 L C 0.110 177.012 176.870 0.054 0.000 1.079 92 L CA 0.636 55.498 54.840 0.038 0.000 0.857 92 L CB 1.058 43.134 42.059 0.028 0.000 1.050 92 L HN -0.026 nan 8.230 nan 0.000 0.476 93 V N 0.180 120.142 119.914 0.079 0.000 2.876 93 V HA 0.489 4.609 4.120 0.000 0.000 0.312 93 V C -0.785 175.412 176.094 0.173 0.000 1.085 93 V CA -0.813 61.566 62.300 0.131 0.000 0.945 93 V CB 2.015 33.929 31.823 0.151 0.000 1.017 93 V HN 0.181 nan 8.190 nan 0.000 0.428 94 E N 1.924 122.226 120.200 0.170 0.000 2.238 94 E HA 0.513 4.863 4.350 0.000 0.000 0.267 94 E C -1.092 175.500 176.600 -0.015 0.000 0.887 94 E CA -0.845 55.606 56.400 0.084 0.000 0.769 94 E CB 1.755 31.471 29.700 0.026 0.000 1.187 94 E HN 0.638 nan 8.360 nan 0.000 0.416 95 K N 2.489 122.745 120.400 -0.240 0.000 2.205 95 K HA 0.209 4.529 4.320 0.000 0.000 0.279 95 K C 0.361 176.735 176.600 -0.377 0.000 1.027 95 K CA -0.528 55.343 56.287 -0.694 0.000 0.932 95 K CB 1.784 33.837 32.500 -0.744 0.000 1.032 95 K HN 0.257 nan 8.250 nan 0.000 0.466 96 V N 1.098 120.799 119.914 -0.355 0.000 2.403 96 V HA 0.118 4.238 4.120 0.000 0.000 0.239 96 V C 0.358 176.338 176.094 -0.190 0.000 1.041 96 V CA 1.014 63.200 62.300 -0.190 0.000 1.051 96 V CB 0.221 31.977 31.823 -0.111 0.000 0.704 96 V HN 0.900 nan 8.190 nan 0.000 0.472 97 A N -0.083 122.606 122.820 -0.217 0.000 2.520 97 A HA 0.716 5.036 4.320 0.000 0.000 0.298 97 A C -0.855 176.589 177.584 -0.232 0.000 1.051 97 A CA -0.525 51.403 52.037 -0.181 0.000 0.690 97 A CB 1.714 20.655 19.000 -0.098 0.000 1.281 97 A HN 0.155 nan 8.150 nan 0.000 0.402 98 K N 2.336 122.582 120.400 -0.257 0.000 2.604 98 K HA 0.470 4.790 4.320 0.000 0.000 0.247 98 K C -1.276 175.194 176.600 -0.217 0.000 0.956 98 K CA -0.490 55.578 56.287 -0.365 0.000 0.896 98 K CB 0.614 32.777 32.500 -0.562 0.000 1.131 98 K HN 0.850 nan 8.250 nan 0.000 0.440 99 N N 1.594 120.241 118.700 -0.088 0.000 2.509 99 N HA 0.217 4.957 4.740 0.000 0.000 0.280 99 N C 0.889 176.471 175.510 0.119 0.000 1.306 99 N CA -0.217 52.836 53.050 0.005 0.000 0.782 99 N CB 1.309 39.805 38.487 0.015 0.000 1.493 99 N HN 0.570 nan 8.380 nan 0.000 0.498 100 G N 1.165 110.025 108.800 0.100 0.000 2.985 100 G HA2 -0.382 3.578 3.960 0.000 0.000 0.304 100 G HA3 -0.382 3.578 3.960 0.000 0.000 0.304 100 G C 0.690 175.709 174.900 0.198 0.000 1.164 100 G CA 1.631 46.807 45.100 0.127 0.000 0.988 100 G HN 0.678 nan 8.290 nan 0.000 0.737 101 N N -1.078 117.740 118.700 0.197 0.000 2.036 101 N HA 0.087 4.827 4.740 0.000 0.000 0.228 101 N C -0.073 175.579 175.510 0.237 0.000 1.368 101 N CA -0.060 53.095 53.050 0.175 0.000 0.846 101 N CB 0.947 39.473 38.487 0.064 0.000 1.145 101 N HN 0.368 nan 8.380 nan 0.000 0.502 102 Q N 0.487 120.466 119.800 0.298 0.000 2.390 102 Q HA 0.222 4.562 4.340 0.000 0.000 0.249 102 Q C -1.642 174.615 176.000 0.429 0.000 0.996 102 Q CA -0.202 55.762 55.803 0.269 0.000 0.899 102 Q CB 0.235 29.055 28.738 0.136 0.000 1.216 102 Q HN 0.005 nan 8.270 nan 0.000 0.465 103 W N 4.057 125.398 121.300 0.069 0.000 2.411 103 W HA 0.503 5.163 4.660 0.000 0.000 0.317 103 W C -1.049 175.557 176.519 0.145 0.000 1.030 103 W CA -0.810 56.617 57.345 0.137 0.000 1.239 103 W CB 1.381 30.985 29.460 0.239 0.000 1.304 103 W HN 0.254 nan 8.180 nan 0.000 0.437 104 V N 5.450 125.470 119.914 0.177 0.000 2.334 104 V HA 0.362 4.482 4.120 0.000 0.000 0.281 104 V C -0.926 175.157 176.094 -0.019 0.000 1.016 104 V CA -1.000 61.362 62.300 0.104 0.000 0.832 104 V CB 0.187 32.017 31.823 0.013 0.000 0.999 104 V HN 0.288 nan 8.190 nan 0.000 0.439 105 Y N 2.248 122.597 120.300 0.082 0.000 2.409 105 Y HA 0.599 5.149 4.550 0.000 0.000 0.343 105 Y C 0.411 176.337 175.900 0.044 0.000 0.973 105 Y CA -0.502 57.636 58.100 0.063 0.000 1.064 105 Y CB 2.394 40.910 38.460 0.094 0.000 1.207 105 Y HN 0.567 nan 8.280 nan 0.000 0.452 106 S N 2.262 118.063 115.700 0.169 0.000 2.478 106 S HA 0.548 5.018 4.470 0.000 0.000 0.312 106 S C -1.147 173.517 174.600 0.107 0.000 1.094 106 S CA -0.701 57.562 58.200 0.105 0.000 1.081 106 S CB 0.612 63.841 63.200 0.049 0.000 1.007 106 S HN 0.421 nan 8.310 nan 0.000 0.475 107 V N 6.910 126.875 119.914 0.085 0.000 2.403 107 V HA 0.153 4.273 4.120 0.000 0.000 0.265 107 V C 0.720 176.844 176.094 0.050 0.000 1.034 107 V CA -0.274 62.066 62.300 0.067 0.000 1.036 107 V CB -0.927 30.925 31.823 0.049 0.000 1.032 107 V HN 0.808 nan 8.190 nan 0.000 0.478 108 I N 4.443 125.043 120.570 0.050 0.000 2.993 108 I HA 0.121 4.291 4.170 0.000 0.000 0.301 108 I C 1.696 177.830 176.117 0.028 0.000 1.229 108 I CA 1.445 62.766 61.300 0.036 0.000 1.435 108 I CB -0.283 37.737 38.000 0.034 0.000 1.328 108 I HN 0.841 nan 8.210 nan 0.000 0.584 109 G N 3.443 112.256 108.800 0.021 0.000 2.550 109 G HA2 -0.096 3.864 3.960 0.000 0.000 0.233 109 G HA3 -0.096 3.864 3.960 0.000 0.000 0.233 109 G C 0.582 175.492 174.900 0.017 0.000 1.170 109 G CA 0.126 45.237 45.100 0.017 0.000 0.693 109 G HN 1.953 nan 8.290 nan 0.000 0.512 110 G N -2.002 106.810 108.800 0.020 0.000 2.627 110 G HA2 0.366 4.326 3.960 0.000 0.000 0.680 110 G HA3 0.366 4.326 3.960 0.000 0.000 0.680 110 G C -0.433 174.478 174.900 0.019 0.000 1.341 110 G CA 0.091 45.202 45.100 0.019 0.000 0.835 110 G HN 1.463 nan 8.290 nan 0.000 0.643 111 V N 2.312 122.238 119.914 0.020 0.000 2.393 111 V HA 0.221 4.341 4.120 0.000 0.000 0.257 111 V C 0.960 177.063 176.094 0.015 0.000 1.040 111 V CA 0.821 63.132 62.300 0.019 0.000 1.097 111 V CB 0.180 32.015 31.823 0.020 0.000 1.101 111 V HN 0.589 nan 8.190 nan 0.000 0.479 112 K N 3.547 123.955 120.400 0.014 0.000 3.202 112 K HA 0.329 4.649 4.320 0.000 0.000 0.206 112 K C -0.418 176.189 176.600 0.011 0.000 1.142 112 K CA -0.320 55.974 56.287 0.012 0.000 0.979 112 K CB 0.809 33.315 32.500 0.011 0.000 0.863 112 K HN 0.460 nan 8.250 nan 0.000 0.479 113 E N 1.574 121.780 120.200 0.011 0.000 2.185 113 E HA 0.160 4.511 4.350 0.000 0.000 0.261 113 E C -0.646 175.959 176.600 0.009 0.000 0.879 113 E CA -0.308 56.097 56.400 0.010 0.000 0.756 113 E CB 1.459 31.165 29.700 0.010 0.000 1.152 113 E HN 0.196 nan 8.360 nan 0.000 0.416 114 D N 2.961 123.365 120.400 0.008 0.000 2.673 114 D HA 0.074 4.714 4.640 0.000 0.000 0.278 114 D C -0.132 176.172 176.300 0.006 0.000 1.393 114 D CA -0.461 53.543 54.000 0.007 0.000 0.805 114 D CB 0.635 41.439 40.800 0.007 0.000 1.110 114 D HN 0.144 nan 8.370 nan 0.000 0.476 115 K N 0.000 120.404 120.400 0.006 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.290 56.287 0.006 0.000 0.838 115 K CB 0.000 32.503 32.500 0.005 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543