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 1z0n_1_B DATA FIRST_RESID 77 DATA SEQUENCE ARPTVFRWTG GGKEVYLSGS FNNWSKLPXT RSQNNFVAIL DLPEGEHQYK DATA SEQUENCE FFVDGQWTHD PSEPIVTSQL GTVNNIIQVK 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.576 177.584 -0.014 0.000 1.274 77 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 77 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 78 R N 2.754 123.240 120.500 -0.024 0.000 2.445 78 R HA 0.621 4.958 4.340 -0.005 0.000 0.308 78 R C -2.714 173.552 176.300 -0.058 0.000 0.961 78 R CA -2.257 53.823 56.100 -0.033 0.000 0.862 78 R CB 1.695 31.979 30.300 -0.027 0.000 1.144 78 R HN 0.530 nan 8.270 nan 0.000 0.447 79 P HA 0.012 nan 4.420 nan 0.000 0.262 79 P C -1.038 176.209 177.300 -0.088 0.000 1.199 79 P CA 0.254 63.316 63.100 -0.063 0.000 0.763 79 P CB 0.728 32.402 31.700 -0.044 0.000 0.790 80 T N 3.177 117.660 114.554 -0.118 0.000 2.840 80 T HA 0.282 4.628 4.350 -0.005 0.000 0.287 80 T C -0.008 174.560 174.700 -0.219 0.000 0.991 80 T CA -0.463 61.513 62.100 -0.206 0.000 0.964 80 T CB 1.089 69.785 68.868 -0.287 0.000 0.954 80 T HN 0.014 nan 8.240 nan 0.000 0.438 81 V N 4.569 124.339 119.914 -0.240 0.000 2.461 81 V HA 0.429 4.546 4.120 -0.005 0.000 0.275 81 V C -0.558 175.338 176.094 -0.331 0.000 1.047 81 V CA -0.438 61.771 62.300 -0.151 0.000 0.955 81 V CB 0.139 31.916 31.823 -0.077 0.000 0.988 81 V HN 0.729 nan 8.190 nan 0.000 0.471 82 F N 4.385 124.320 119.950 -0.025 0.000 2.436 82 F HA 0.675 5.196 4.527 -0.010 0.000 0.340 82 F C 0.407 176.322 175.800 0.191 0.000 1.113 82 F CA -0.559 57.477 58.000 0.060 0.000 1.022 82 F CB 1.450 40.457 39.000 0.011 0.000 1.128 82 F HN 0.307 nan 8.300 nan 0.000 0.466 83 R N 3.804 124.539 120.500 0.391 0.000 2.483 83 R HA 0.192 4.529 4.340 -0.005 0.000 0.303 83 R C -1.651 174.848 176.300 0.332 0.000 0.987 83 R CA -0.569 55.715 56.100 0.307 0.000 0.881 83 R CB 1.109 31.497 30.300 0.146 0.000 1.177 83 R HN 0.855 nan 8.270 nan 0.000 0.451 84 W N 6.053 127.419 121.300 0.110 0.000 2.316 84 W HA 0.162 4.816 4.660 -0.010 0.000 0.308 84 W C -0.247 176.266 176.519 -0.009 0.000 1.106 84 W CA -0.350 56.901 57.345 -0.158 0.000 1.262 84 W CB 1.631 30.896 29.460 -0.325 0.000 1.233 84 W HN 0.750 nan 8.180 nan 0.000 0.447 85 T N 1.114 115.230 114.554 -0.729 0.000 3.085 85 T HA 0.166 4.513 4.350 -0.005 0.000 0.264 85 T C 1.069 175.345 174.700 -0.706 0.000 1.019 85 T CA 0.320 62.111 62.100 -0.516 0.000 0.910 85 T CB 0.433 69.112 68.868 -0.316 0.000 1.059 85 T HN 0.473 nan 8.240 nan 0.000 0.542 86 G N 0.316 108.252 108.800 -1.441 0.000 3.337 86 G HA2 0.546 4.503 3.960 -0.005 0.000 0.246 86 G HA3 0.546 4.503 3.960 -0.005 0.000 0.246 86 G C 0.906 175.713 174.900 -0.154 0.000 1.131 86 G CA -0.011 44.544 45.100 -0.907 0.000 0.773 86 G HN 0.960 nan 8.290 nan 0.000 0.544 87 G N -0.751 108.074 108.800 0.041 0.000 2.645 87 G HA2 0.426 4.383 3.960 -0.005 0.000 0.239 87 G HA3 0.426 4.383 3.960 -0.005 0.000 0.239 87 G C 0.553 175.713 174.900 0.433 0.000 1.331 87 G CA 0.217 45.489 45.100 0.288 0.000 0.890 87 G HN 2.264 nan 8.290 nan 0.000 0.572 88 G N -2.229 106.735 108.800 0.274 0.000 2.603 88 G HA2 0.282 4.239 3.960 -0.005 0.000 0.686 88 G HA3 0.282 4.239 3.960 -0.005 0.000 0.686 88 G C 0.289 175.303 174.900 0.190 0.000 1.286 88 G CA 0.631 45.823 45.100 0.154 0.000 0.871 88 G HN 1.262 nan 8.290 nan 0.000 0.568 89 K N -0.085 120.355 120.400 0.067 0.000 2.190 89 K HA 0.212 4.529 4.320 -0.005 0.000 0.202 89 K C 0.742 177.370 176.600 0.047 0.000 1.045 89 K CA 0.817 57.169 56.287 0.108 0.000 0.976 89 K CB 0.474 33.004 32.500 0.049 0.000 0.849 89 K HN 0.484 nan 8.250 nan 0.000 0.468 90 E N 1.414 121.537 120.200 -0.128 0.000 2.185 90 E HA 0.313 4.659 4.350 -0.005 0.000 0.261 90 E C -1.589 174.734 176.600 -0.461 0.000 0.879 90 E CA -0.457 55.800 56.400 -0.239 0.000 0.756 90 E CB 2.299 31.949 29.700 -0.082 0.000 1.152 90 E HN -0.164 nan 8.360 nan 0.000 0.416 91 V N 4.129 123.596 119.914 -0.744 0.000 2.577 91 V HA 0.380 4.497 4.120 -0.005 0.000 0.303 91 V C -1.231 174.497 176.094 -0.611 0.000 1.042 91 V CA -0.870 60.972 62.300 -0.763 0.000 0.872 91 V CB 0.863 31.939 31.823 -1.245 0.000 0.998 91 V HN 0.567 nan 8.190 nan 0.000 0.423 92 Y N 3.916 124.109 120.300 -0.177 0.000 2.468 92 Y HA 0.750 5.298 4.550 -0.003 0.000 0.342 92 Y C -0.205 175.683 175.900 -0.021 0.000 1.021 92 Y CA -0.973 57.089 58.100 -0.064 0.000 1.079 92 Y CB 1.965 40.394 38.460 -0.053 0.000 1.226 92 Y HN 0.558 nan 8.280 nan 0.000 0.460 93 L N 1.764 123.067 121.223 0.134 0.000 2.317 93 L HA 0.753 5.090 4.340 -0.005 0.000 0.281 93 L C -0.390 176.481 176.870 0.002 0.000 1.024 93 L CA 0.072 54.899 54.840 -0.022 0.000 0.810 93 L CB 1.541 43.535 42.059 -0.107 0.000 1.240 93 L HN 0.587 nan 8.230 nan 0.000 0.427 94 S N 2.513 118.201 115.700 -0.021 0.000 2.569 94 S HA 0.989 5.455 4.470 -0.005 0.000 0.280 94 S C -0.603 173.660 174.600 -0.561 0.000 1.111 94 S CA 0.134 58.306 58.200 -0.046 0.000 0.887 94 S CB 1.505 64.974 63.200 0.449 0.000 1.095 94 S HN 1.207 nan 8.310 nan 0.000 0.476 95 G N 0.704 108.667 108.800 -1.393 0.000 2.488 95 G HA2 0.363 4.320 3.960 -0.005 0.000 0.301 95 G HA3 0.363 4.320 3.960 -0.005 0.000 0.301 95 G C 0.399 173.789 174.900 -2.517 0.000 1.339 95 G CA 0.112 43.752 45.100 -2.433 0.000 0.803 95 G HN 1.127 nan 8.290 nan 0.000 0.482 96 S N -0.757 113.898 115.700 -1.743 0.000 2.507 96 S HA -0.017 4.450 4.470 -0.005 0.000 0.235 96 S C 1.728 176.026 174.600 -0.505 0.000 0.988 96 S CA 1.792 59.509 58.200 -0.805 0.000 0.944 96 S CB -0.521 62.570 63.200 -0.182 0.000 0.762 96 S HN 0.947 nan 8.310 nan 0.000 0.526 97 F N 2.270 122.065 119.950 -0.258 0.000 2.776 97 F HA 0.419 4.945 4.527 -0.001 0.000 0.300 97 F C 0.823 176.516 175.800 -0.178 0.000 1.116 97 F CA -0.360 57.552 58.000 -0.147 0.000 1.375 97 F CB -0.757 38.131 39.000 -0.186 0.000 1.109 97 F HN 0.327 nan 8.300 nan 0.000 0.585 98 N N -0.404 118.170 118.700 -0.210 0.000 2.466 98 N HA 0.061 4.798 4.740 -0.005 0.000 0.272 98 N C -0.227 175.194 175.510 -0.148 0.000 1.455 98 N CA -0.361 52.642 53.050 -0.078 0.000 0.875 98 N CB -1.096 37.414 38.487 0.039 0.000 1.372 98 N HN 0.168 nan 8.380 nan 0.000 0.492 99 N N 0.226 118.818 118.700 -0.180 0.000 2.725 99 N HA -0.205 4.532 4.740 -0.005 0.000 0.249 99 N C -1.048 174.479 175.510 0.028 0.000 1.103 99 N CA 1.014 54.029 53.050 -0.058 0.000 0.707 99 N CB -1.214 37.274 38.487 0.001 0.000 1.043 99 N HN 0.684 nan 8.380 nan 0.000 0.553 100 W N -0.411 120.807 121.300 -0.137 0.000 5.770 100 W HA -0.270 4.389 4.660 -0.003 0.000 0.389 100 W C 0.934 177.426 176.519 -0.044 0.000 1.469 100 W CA 0.802 58.076 57.345 -0.119 0.000 0.975 100 W CB -2.368 26.998 29.460 -0.157 0.000 2.622 100 W HN 0.312 nan 8.180 nan 0.000 1.500 101 S N -0.542 115.186 115.700 0.047 0.000 2.669 101 S HA 0.664 5.131 4.470 -0.005 0.000 0.270 101 S C 0.136 174.753 174.600 0.028 0.000 1.225 101 S CA -1.002 57.219 58.200 0.034 0.000 0.991 101 S CB 1.663 64.865 63.200 0.003 0.000 0.987 101 S HN 0.168 nan 8.310 nan 0.000 0.552 102 K N 0.897 121.276 120.400 -0.034 0.000 2.292 102 K HA 0.383 4.699 4.320 -0.005 0.000 0.270 102 K C -1.231 175.440 176.600 0.118 0.000 1.062 102 K CA -0.482 55.774 56.287 -0.053 0.000 0.916 102 K CB 0.894 33.129 32.500 -0.440 0.000 1.166 102 K HN 0.474 nan 8.250 nan 0.000 0.458 103 L N 6.163 127.486 121.223 0.166 0.000 2.260 103 L HA 0.328 4.664 4.340 -0.005 0.000 0.289 103 L C -2.262 174.735 176.870 0.211 0.000 1.057 103 L CA -1.751 53.186 54.840 0.161 0.000 0.811 103 L CB 0.362 42.464 42.059 0.072 0.000 1.184 103 L HN 0.425 nan 8.230 nan 0.000 0.429 107 R N 1.624 122.038 120.500 -0.144 0.000 2.458 107 R HA 0.437 4.774 4.340 -0.005 0.000 0.303 107 R C -0.035 176.136 176.300 -0.214 0.000 1.013 107 R CA -0.049 55.795 56.100 -0.425 0.000 1.026 107 R CB 0.455 30.513 30.300 -0.404 0.000 0.948 107 R HN 0.472 nan 8.270 nan 0.000 0.417 108 S N 2.841 118.419 115.700 -0.203 0.000 2.736 108 S HA 0.097 4.564 4.470 -0.005 0.000 0.285 108 S C -0.773 173.764 174.600 -0.106 0.000 1.163 108 S CA -0.667 57.468 58.200 -0.108 0.000 1.025 108 S CB 0.818 63.991 63.200 -0.045 0.000 1.030 108 S HN 0.728 nan 8.310 nan 0.000 0.486 109 Q N 3.527 123.271 119.800 -0.094 0.000 2.452 109 Q HA -0.220 4.117 4.340 -0.005 0.000 0.318 109 Q C 0.033 175.981 176.000 -0.086 0.000 1.386 109 Q CA 0.575 56.333 55.803 -0.075 0.000 0.872 109 Q CB -1.529 27.179 28.738 -0.051 0.000 1.151 109 Q HN 0.857 nan 8.270 nan 0.000 0.417 110 N N -1.702 116.927 118.700 -0.118 0.000 2.909 110 N HA -0.150 4.587 4.740 -0.005 0.000 0.242 110 N C -0.631 174.808 175.510 -0.119 0.000 0.975 110 N CA 1.482 54.463 53.050 -0.115 0.000 0.921 110 N CB -0.557 37.886 38.487 -0.074 0.000 1.112 110 N HN 0.531 nan 8.380 nan 0.000 0.581 111 N N -0.855 117.761 118.700 -0.140 0.000 2.761 111 N HA 0.570 5.307 4.740 -0.005 0.000 0.283 111 N C -0.852 174.569 175.510 -0.148 0.000 1.377 111 N CA -0.251 52.761 53.050 -0.064 0.000 0.791 111 N CB 0.523 39.010 38.487 -0.001 0.000 1.540 111 N HN -0.088 nan 8.380 nan 0.000 0.539 112 F N 0.400 120.424 119.950 0.122 0.000 2.469 112 F HA 0.531 5.056 4.527 -0.003 0.000 0.332 112 F C 0.336 176.238 175.800 0.170 0.000 1.103 112 F CA -0.825 57.264 58.000 0.148 0.000 0.979 112 F CB 1.551 40.672 39.000 0.203 0.000 1.137 112 F HN 0.085 nan 8.300 nan 0.000 0.463 113 V N 0.237 120.329 119.914 0.296 0.000 2.914 113 V HA 1.028 5.144 4.120 -0.005 0.000 0.314 113 V C -0.973 175.250 176.094 0.215 0.000 1.084 113 V CA -1.001 61.440 62.300 0.235 0.000 0.963 113 V CB 1.374 33.275 31.823 0.131 0.000 1.025 113 V HN 1.030 nan 8.190 nan 0.000 0.432 114 A N 3.682 126.635 122.820 0.221 0.000 2.572 114 A HA 0.926 5.243 4.320 -0.005 0.000 0.295 114 A C -1.168 176.510 177.584 0.157 0.000 1.072 114 A CA -0.704 51.427 52.037 0.157 0.000 0.691 114 A CB 1.705 20.780 19.000 0.124 0.000 1.291 114 A HN 1.003 nan 8.150 nan 0.000 0.404 115 I N 1.670 122.288 120.570 0.080 0.000 2.436 115 I HA 0.465 4.632 4.170 -0.005 0.000 0.289 115 I C -0.968 175.148 176.117 -0.002 0.000 1.010 115 I CA -0.357 60.972 61.300 0.048 0.000 1.098 115 I CB 1.654 39.661 38.000 0.012 0.000 1.266 115 I HN 0.473 nan 8.210 nan 0.000 0.434 116 L N 4.951 126.160 121.223 -0.023 0.000 2.362 116 L HA 0.456 4.793 4.340 -0.005 0.000 0.271 116 L C -0.812 175.981 176.870 -0.128 0.000 1.002 116 L CA -0.899 53.864 54.840 -0.129 0.000 0.818 116 L CB 2.087 43.952 42.059 -0.324 0.000 1.298 116 L HN 0.474 nan 8.230 nan 0.000 0.420 117 D N 4.852 125.183 120.400 -0.116 0.000 2.374 117 D HA 0.361 4.998 4.640 -0.005 0.000 0.240 117 D C -0.442 175.784 176.300 -0.123 0.000 1.229 117 D CA 0.210 54.153 54.000 -0.095 0.000 0.895 117 D CB 1.084 41.849 40.800 -0.058 0.000 1.046 117 D HN 0.212 nan 8.370 nan 0.000 0.498 118 L N 4.080 125.217 121.223 -0.143 0.000 2.334 118 L HA 0.402 4.739 4.340 -0.005 0.000 0.276 118 L C -2.127 174.729 176.870 -0.023 0.000 1.014 118 L CA -2.038 52.698 54.840 -0.172 0.000 0.815 118 L CB 2.136 43.956 42.059 -0.399 0.000 1.268 118 L HN 0.041 nan 8.230 nan 0.000 0.428 119 P HA 0.011 nan 4.420 nan 0.000 0.272 119 P C -0.616 176.804 177.300 0.199 0.000 1.230 119 P CA -0.378 62.797 63.100 0.124 0.000 0.788 119 P CB 0.636 32.417 31.700 0.136 0.000 0.949 120 E N 0.404 120.673 120.200 0.115 0.000 2.502 120 E HA 0.293 4.639 4.350 -0.005 0.000 0.261 120 E C 0.493 177.147 176.600 0.089 0.000 0.974 120 E CA 0.723 57.181 56.400 0.097 0.000 0.936 120 E CB -0.317 29.414 29.700 0.053 0.000 0.926 120 E HN 0.754 nan 8.360 nan 0.000 0.459 121 G N 3.298 112.137 108.800 0.065 0.000 2.325 121 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.285 121 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.285 121 G C -1.314 173.529 174.900 -0.094 0.000 1.303 121 G CA -0.428 44.653 45.100 -0.032 0.000 0.970 121 G HN 0.623 nan 8.290 nan 0.000 0.490 122 E N 0.032 120.115 120.200 -0.194 0.000 2.175 122 E HA 0.601 4.947 4.350 -0.005 0.000 0.278 122 E C -0.830 175.586 176.600 -0.306 0.000 0.969 122 E CA -0.769 55.561 56.400 -0.118 0.000 0.796 122 E CB 0.634 30.322 29.700 -0.020 0.000 1.104 122 E HN 0.526 nan 8.360 nan 0.000 0.395 123 H N 3.075 122.279 119.070 0.224 0.000 2.637 123 H HA 0.244 4.799 4.556 -0.003 0.000 0.363 123 H C -0.650 174.878 175.328 0.334 0.000 1.131 123 H CA -0.775 55.447 56.048 0.290 0.000 1.183 123 H CB 1.713 31.752 29.762 0.462 0.000 1.637 123 H HN 0.530 nan 8.280 nan 0.000 0.531 124 Q N 1.724 121.712 119.800 0.314 0.000 2.222 124 Q HA 0.397 4.733 4.340 -0.005 0.000 0.252 124 Q C -1.034 175.073 176.000 0.178 0.000 0.926 124 Q CA -0.721 55.247 55.803 0.275 0.000 0.899 124 Q CB 2.053 30.967 28.738 0.294 0.000 1.250 124 Q HN 0.599 nan 8.270 nan 0.000 0.441 125 Y N -1.448 118.921 120.300 0.114 0.000 2.689 125 Y HA 0.757 5.306 4.550 -0.002 0.000 0.333 125 Y C -1.479 174.519 175.900 0.164 0.000 1.208 125 Y CA -1.225 56.832 58.100 -0.071 0.000 1.055 125 Y CB 1.775 40.216 38.460 -0.031 0.000 1.304 125 Y HN 0.510 nan 8.280 nan 0.000 0.455 126 K N 0.894 121.407 120.400 0.189 0.000 2.575 126 K HA 0.605 4.921 4.320 -0.005 0.000 0.279 126 K C -2.288 174.382 176.600 0.117 0.000 0.969 126 K CA -0.703 55.728 56.287 0.241 0.000 0.868 126 K CB 1.960 34.775 32.500 0.524 0.000 1.457 126 K HN 0.618 nan 8.250 nan 0.000 0.426 127 F N 1.436 121.581 119.950 0.324 0.000 2.458 127 F HA 0.499 5.020 4.527 -0.009 0.000 0.330 127 F C -0.329 175.392 175.800 -0.132 0.000 1.082 127 F CA -0.705 57.292 58.000 -0.004 0.000 0.995 127 F CB 1.052 39.789 39.000 -0.439 0.000 1.170 127 F HN 0.276 nan 8.300 nan 0.000 0.478 128 F N 2.975 122.725 119.950 -0.332 0.000 2.382 128 F HA 0.633 5.156 4.527 -0.007 0.000 0.361 128 F C -1.089 174.494 175.800 -0.361 0.000 1.109 128 F CA -1.058 56.576 58.000 -0.609 0.000 1.031 128 F CB 0.759 39.195 39.000 -0.941 0.000 1.234 128 F HN 0.093 nan 8.300 nan 0.000 0.445 129 V N 5.711 125.216 119.914 -0.681 0.000 2.350 129 V HA 0.240 4.357 4.120 -0.005 0.000 0.285 129 V C -0.568 175.218 176.094 -0.514 0.000 1.014 129 V CA -0.949 61.004 62.300 -0.579 0.000 0.831 129 V CB 1.164 32.640 31.823 -0.579 0.000 1.000 129 V HN 0.691 nan 8.190 nan 0.000 0.433 130 D N 4.621 124.779 120.400 -0.403 0.000 2.686 130 D HA -0.204 4.433 4.640 -0.005 0.000 0.235 130 D C 1.341 177.392 176.300 -0.415 0.000 1.160 130 D CA 1.734 55.557 54.000 -0.294 0.000 0.645 130 D CB -0.947 39.749 40.800 -0.172 0.000 1.039 130 D HN 1.381 nan 8.370 nan 0.000 0.423 131 G N -0.453 107.868 108.800 -0.798 0.000 2.159 131 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.256 131 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.256 131 G C 0.098 174.427 174.900 -0.952 0.000 0.977 131 G CA 0.405 44.967 45.100 -0.896 0.000 0.652 131 G HN 0.503 nan 8.290 nan 0.000 0.531 132 Q N -1.145 118.075 119.800 -0.968 0.000 2.340 132 Q HA 0.472 4.809 4.340 -0.005 0.000 0.268 132 Q C -0.703 175.064 176.000 -0.387 0.000 1.031 132 Q CA -1.000 54.540 55.803 -0.437 0.000 0.804 132 Q CB 1.441 30.067 28.738 -0.186 0.000 1.286 132 Q HN 0.332 nan 8.270 nan 0.000 0.448 133 W N 2.211 123.553 121.300 0.071 0.000 2.381 133 W HA 0.160 4.817 4.660 -0.005 0.000 0.321 133 W C -0.031 176.562 176.519 0.123 0.000 1.407 133 W CA 0.444 57.905 57.345 0.192 0.000 1.274 133 W CB 0.794 30.378 29.460 0.207 0.000 1.310 133 W HN 0.332 nan 8.180 nan 0.000 0.551 134 T N 3.433 118.202 114.554 0.359 0.000 2.991 134 T HA 0.109 4.456 4.350 -0.005 0.000 0.303 134 T C -0.292 174.681 174.700 0.455 0.000 1.015 134 T CA -0.873 61.406 62.100 0.299 0.000 1.007 134 T CB 0.833 69.757 68.868 0.094 0.000 1.034 134 T HN 0.367 nan 8.240 nan 0.000 0.446 135 H N 1.160 120.457 119.070 0.380 0.000 2.509 135 H HA 0.449 5.002 4.556 -0.005 0.000 0.359 135 H C -0.733 174.939 175.328 0.573 0.000 1.253 135 H CA -0.677 55.640 56.048 0.449 0.000 1.373 135 H CB 0.706 30.616 29.762 0.247 0.000 1.555 135 H HN 0.438 nan 8.280 nan 0.000 0.586 136 D N 1.704 122.465 120.400 0.603 0.000 2.352 136 D HA 0.127 4.764 4.640 -0.005 0.000 0.245 136 D C -1.756 174.653 176.300 0.182 0.000 1.224 136 D CA -2.364 51.852 54.000 0.359 0.000 0.879 136 D CB 1.116 42.218 40.800 0.503 0.000 1.057 136 D HN 0.285 nan 8.370 nan 0.000 0.491 137 P HA -0.098 nan 4.420 nan 0.000 0.225 137 P C 1.102 178.471 177.300 0.115 0.000 1.148 137 P CA 0.738 63.868 63.100 0.050 0.000 0.779 137 P CB 0.112 31.788 31.700 -0.040 0.000 0.780 138 S N -2.538 113.212 115.700 0.082 0.000 2.562 138 S HA 0.037 4.503 4.470 -0.005 0.000 0.221 138 S C 0.817 175.490 174.600 0.122 0.000 0.975 138 S CA 0.163 58.409 58.200 0.077 0.000 0.918 138 S CB -0.447 62.773 63.200 0.033 0.000 0.772 138 S HN -0.014 nan 8.310 nan 0.000 0.531 139 E N 2.074 122.384 120.200 0.183 0.000 2.212 139 E HA 0.517 4.864 4.350 -0.005 0.000 0.270 139 E C -2.845 173.865 176.600 0.183 0.000 0.956 139 E CA -2.625 53.900 56.400 0.207 0.000 0.825 139 E CB 0.870 30.756 29.700 0.311 0.000 1.167 139 E HN 0.138 nan 8.360 nan 0.000 0.400 140 P HA 0.131 nan 4.420 nan 0.000 0.269 140 P C -0.328 177.034 177.300 0.102 0.000 1.217 140 P CA 0.202 63.373 63.100 0.119 0.000 0.783 140 P CB 0.344 32.111 31.700 0.112 0.000 0.898 141 I N -1.778 118.830 120.570 0.062 0.000 3.074 141 I HA 0.803 4.970 4.170 -0.005 0.000 0.310 141 I C -0.712 175.409 176.117 0.007 0.000 1.153 141 I CA -1.487 59.823 61.300 0.017 0.000 0.993 141 I CB 2.391 40.368 38.000 -0.037 0.000 1.237 141 I HN 0.147 nan 8.210 nan 0.000 0.443 142 V N -0.652 119.254 119.914 -0.012 0.000 2.962 142 V HA 0.656 4.773 4.120 -0.005 0.000 0.313 142 V C -0.264 175.800 176.094 -0.051 0.000 1.099 142 V CA -0.394 61.896 62.300 -0.017 0.000 0.971 142 V CB 1.584 33.411 31.823 0.006 0.000 1.028 142 V HN 0.858 nan 8.190 nan 0.000 0.430 143 T N 3.327 117.849 114.554 -0.053 0.000 2.771 143 T HA 0.513 4.860 4.350 -0.005 0.000 0.291 143 T C 0.511 175.162 174.700 -0.082 0.000 0.954 143 T CA 0.342 62.397 62.100 -0.075 0.000 1.045 143 T CB 0.942 69.771 68.868 -0.065 0.000 0.917 143 T HN 1.309 nan 8.240 nan 0.000 0.484 144 S N 3.293 118.921 115.700 -0.119 0.000 2.661 144 S HA 0.151 4.617 4.470 -0.005 0.000 0.265 144 S C 1.309 175.828 174.600 -0.135 0.000 1.225 144 S CA -0.653 57.459 58.200 -0.147 0.000 0.986 144 S CB 0.620 63.674 63.200 -0.244 0.000 1.008 144 S HN 0.565 nan 8.310 nan 0.000 0.565 145 Q N -0.089 119.624 119.800 -0.147 0.000 2.291 145 Q HA 0.073 4.410 4.340 -0.005 0.000 0.206 145 Q C 1.743 177.662 176.000 -0.136 0.000 0.976 145 Q CA 1.022 56.750 55.803 -0.125 0.000 0.875 145 Q CB -0.574 28.090 28.738 -0.123 0.000 0.927 145 Q HN 0.689 nan 8.270 nan 0.000 0.450 146 L N -1.161 119.956 121.223 -0.177 0.000 2.558 146 L HA 0.127 4.463 4.340 -0.005 0.000 0.225 146 L C 1.216 178.005 176.870 -0.135 0.000 1.128 146 L CA 0.522 55.260 54.840 -0.171 0.000 0.868 146 L CB -0.127 41.790 42.059 -0.237 0.000 1.006 146 L HN 0.293 nan 8.230 nan 0.000 0.454 147 G N 0.717 109.443 108.800 -0.123 0.000 2.157 147 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.248 147 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.248 147 G C 0.377 175.222 174.900 -0.092 0.000 0.979 147 G CA 0.429 45.473 45.100 -0.092 0.000 0.650 147 G HN 0.418 nan 8.290 nan 0.000 0.529 148 T N -2.542 111.940 114.554 -0.120 0.000 2.927 148 T HA 0.823 5.170 4.350 -0.005 0.000 0.286 148 T C 0.294 174.907 174.700 -0.144 0.000 1.040 148 T CA -0.191 61.842 62.100 -0.113 0.000 1.010 148 T CB 2.322 71.134 68.868 -0.094 0.000 1.177 148 T HN 1.646 nan 8.240 nan 0.000 0.546 149 V N 0.003 119.822 119.914 -0.159 0.000 2.612 149 V HA 0.708 4.824 4.120 -0.005 0.000 0.301 149 V C -0.715 175.294 176.094 -0.142 0.000 1.046 149 V CA -1.020 61.167 62.300 -0.189 0.000 0.946 149 V CB 1.189 32.834 31.823 -0.297 0.000 1.003 149 V HN 0.883 nan 8.190 nan 0.000 0.459 150 N N 2.718 121.363 118.700 -0.092 0.000 2.384 150 N HA 0.452 5.188 4.740 -0.005 0.000 0.301 150 N C -0.656 174.821 175.510 -0.055 0.000 1.133 150 N CA -0.516 52.524 53.050 -0.017 0.000 0.853 150 N CB 1.475 40.012 38.487 0.084 0.000 1.241 150 N HN 0.882 nan 8.380 nan 0.000 0.502 151 N N -0.058 118.540 118.700 -0.170 0.000 2.399 151 N HA 0.408 5.145 4.740 -0.005 0.000 0.250 151 N C -0.270 175.149 175.510 -0.153 0.000 1.272 151 N CA -0.163 52.723 53.050 -0.273 0.000 0.928 151 N CB 0.881 38.928 38.487 -0.734 0.000 1.158 151 N HN 0.472 nan 8.380 nan 0.000 0.463 152 I N -1.458 119.164 120.570 0.087 0.000 2.608 152 I HA 0.609 4.776 4.170 -0.005 0.000 0.295 152 I C -1.127 175.247 176.117 0.428 0.000 1.049 152 I CA -0.944 60.522 61.300 0.276 0.000 1.063 152 I CB 1.883 39.989 38.000 0.176 0.000 1.248 152 I HN 0.422 nan 8.210 nan 0.000 0.424 153 I N 3.818 124.689 120.570 0.502 0.000 2.608 153 I HA 0.393 4.559 4.170 -0.005 0.000 0.295 153 I C -1.085 175.192 176.117 0.266 0.000 1.049 153 I CA -0.476 61.050 61.300 0.375 0.000 1.063 153 I CB 2.106 40.298 38.000 0.320 0.000 1.248 153 I HN 0.630 nan 8.210 nan 0.000 0.424 154 Q N 6.522 126.422 119.800 0.166 0.000 2.325 154 Q HA 0.406 4.743 4.340 -0.005 0.000 0.262 154 Q C -1.033 175.027 176.000 0.100 0.000 0.968 154 Q CA -0.605 55.273 55.803 0.125 0.000 0.877 154 Q CB 2.178 30.967 28.738 0.084 0.000 1.253 154 Q HN 0.425 nan 8.270 nan 0.000 0.448 155 V N 3.147 123.140 119.914 0.132 0.000 2.394 155 V HA 0.539 4.656 4.120 -0.005 0.000 0.282 155 V C 0.231 176.363 176.094 0.063 0.000 1.031 155 V CA -0.245 62.109 62.300 0.089 0.000 0.881 155 V CB 1.337 33.242 31.823 0.138 0.000 0.982 155 V HN 0.641 nan 8.190 nan 0.000 0.451 156 K N 0.000 120.419 120.400 0.032 0.000 2.780 156 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 156 K CA 0.000 56.302 56.287 0.025 0.000 0.838 156 K CB 0.000 32.515 32.500 0.025 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543