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 2xvt_1_E DATA FIRST_RESID 58 DATA SEQUENCE VKNYETAVQF cWNHYKDQMD PIEKDWcDWA MISRPYSTLR DcLEHFAELF DATA SEQUENCE DLGFPNPLAE RIIFETHQIH FANcSL 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.141 176.094 0.079 0.000 0.000 58 V CA 0.000 62.288 62.300 -0.021 0.000 0.000 58 V CB 0.000 31.739 31.823 -0.140 0.000 0.000 59 K N 1.010 121.433 120.400 0.039 0.000 2.354 59 K HA 0.367 4.687 4.320 -0.000 0.000 0.194 59 K C 0.377 176.980 176.600 0.004 0.000 1.045 59 K CA 0.859 57.181 56.287 0.058 0.000 1.026 59 K CB 0.327 32.836 32.500 0.015 0.000 0.866 59 K HN 0.981 nan 8.250 nan 0.000 0.530 60 N N -2.321 116.238 118.700 -0.235 0.000 3.261 60 N HA 0.094 4.833 4.740 -0.000 0.000 0.248 60 N C 0.149 175.054 175.510 -1.008 0.000 1.498 60 N CA -0.840 51.745 53.050 -0.775 0.000 0.884 60 N CB -0.192 38.077 38.487 -0.364 0.000 1.428 60 N HN -0.148 nan 8.380 nan 0.000 0.517 61 Y N 0.236 119.859 120.300 -1.128 0.000 2.181 61 Y HA 0.036 4.586 4.550 -0.000 0.000 0.288 61 Y C 1.698 177.450 175.900 -0.247 0.000 1.146 61 Y CA 2.155 59.919 58.100 -0.561 0.000 1.164 61 Y CB -0.172 38.134 38.460 -0.257 0.000 0.982 61 Y HN 0.703 nan 8.280 nan 0.000 0.515 62 E N -1.028 119.016 120.200 -0.260 0.000 2.070 62 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 62 E C 2.130 178.591 176.600 -0.233 0.000 1.004 62 E CA 2.193 58.447 56.400 -0.242 0.000 0.805 62 E CB -0.350 29.271 29.700 -0.132 0.000 0.744 62 E HN 0.623 nan 8.360 nan 0.000 0.451 63 T N -1.312 113.120 114.554 -0.203 0.000 2.985 63 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 63 T C 2.011 176.616 174.700 -0.159 0.000 1.076 63 T CA 0.753 62.774 62.100 -0.131 0.000 1.135 63 T CB 0.034 68.853 68.868 -0.081 0.000 0.890 63 T HN 0.150 nan 8.240 nan 0.000 0.480 64 A N 1.226 123.871 122.820 -0.293 0.000 1.898 64 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 64 A C 2.578 179.956 177.584 -0.343 0.000 1.181 64 A CA 1.388 53.119 52.037 -0.510 0.000 0.620 64 A CB -1.035 17.584 19.000 -0.635 0.000 0.819 64 A HN 0.403 nan 8.150 nan 0.000 0.442 65 V N 0.153 119.845 119.914 -0.371 0.000 2.343 65 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 65 V C 2.752 178.842 176.094 -0.006 0.000 1.051 65 V CA 2.061 64.213 62.300 -0.246 0.000 1.036 65 V CB -0.743 30.821 31.823 -0.433 0.000 0.654 65 V HN 0.531 nan 8.190 nan 0.000 0.451 66 Q N -0.882 118.915 119.800 -0.005 0.000 2.084 66 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 66 Q C 2.098 178.223 176.000 0.208 0.000 0.978 66 Q CA 1.947 57.824 55.803 0.123 0.000 0.844 66 Q CB -0.682 28.096 28.738 0.067 0.000 0.898 66 Q HN 0.690 nan 8.270 nan 0.000 0.426 67 F N 0.770 120.722 119.950 0.002 0.000 2.095 67 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 67 F C 2.268 178.173 175.800 0.176 0.000 1.104 67 F CA 1.383 59.419 58.000 0.061 0.000 1.232 67 F CB -0.442 38.518 39.000 -0.067 0.000 0.987 67 F HN 0.052 nan 8.300 nan 0.000 0.475 68 c N 0.329 119.126 118.600 0.328 0.000 2.432 68 c HA -0.227 4.343 4.570 -0.000 0.000 0.277 68 c C 2.697 176.929 174.090 0.238 0.000 1.249 68 c CA 0.955 57.446 56.329 0.269 0.000 1.725 68 c CB -1.868 40.812 42.510 0.283 0.000 2.028 68 c HN 0.818 nan 8.230 nan 0.000 0.477 69 W N 1.900 123.237 121.300 0.061 0.000 2.374 69 W HA -0.111 4.550 4.660 0.001 0.000 0.288 69 W C 1.787 178.368 176.519 0.103 0.000 1.218 69 W CA 1.257 58.655 57.345 0.089 0.000 1.245 69 W CB -0.402 29.089 29.460 0.051 0.000 1.126 69 W HN 0.400 nan 8.180 nan 0.000 0.545 70 N N -0.640 118.046 118.700 -0.025 0.000 2.290 70 N HA -0.137 4.603 4.740 -0.000 0.000 0.179 70 N C 1.545 176.897 175.510 -0.264 0.000 1.016 70 N CA 1.086 54.014 53.050 -0.203 0.000 0.871 70 N CB -1.116 37.288 38.487 -0.138 0.000 0.987 70 N HN 0.282 nan 8.380 nan 0.000 0.431 71 H N -0.663 118.251 119.070 -0.261 0.000 2.387 71 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 71 H C 1.649 176.907 175.328 -0.117 0.000 1.099 71 H CA 1.345 57.262 56.048 -0.218 0.000 1.315 71 H CB -0.109 29.494 29.762 -0.264 0.000 1.380 71 H HN 0.282 nan 8.280 nan 0.000 0.513 72 Y N 1.973 122.188 120.300 -0.142 0.000 2.133 72 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 72 Y C 2.450 178.152 175.900 -0.329 0.000 1.134 72 Y CA 1.356 59.330 58.100 -0.210 0.000 1.133 72 Y CB -0.146 38.174 38.460 -0.233 0.000 0.987 72 Y HN -0.100 nan 8.280 nan 0.000 0.502 73 K N -0.091 119.986 120.400 -0.539 0.000 2.103 73 K HA -0.202 4.117 4.320 -0.000 0.000 0.207 73 K C 1.625 178.022 176.600 -0.339 0.000 1.048 73 K CA 1.760 57.708 56.287 -0.565 0.000 0.930 73 K CB -0.353 31.825 32.500 -0.537 0.000 0.716 73 K HN 0.361 nan 8.250 nan 0.000 0.444 74 D N 0.782 121.021 120.400 -0.268 0.000 2.178 74 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 74 D C 1.969 178.176 176.300 -0.155 0.000 0.980 74 D CA 1.050 54.936 54.000 -0.191 0.000 0.842 74 D CB 0.012 40.691 40.800 -0.202 0.000 0.948 74 D HN 0.262 nan 8.370 nan 0.000 0.472 75 Q N -0.883 118.812 119.800 -0.175 0.000 2.083 75 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 75 Q C 1.933 177.838 176.000 -0.160 0.000 0.969 75 Q CA 0.711 56.432 55.803 -0.137 0.000 0.838 75 Q CB 0.072 28.749 28.738 -0.103 0.000 0.900 75 Q HN 0.280 nan 8.270 nan 0.000 0.436 76 M N 0.351 119.775 119.600 -0.292 0.000 2.287 76 M HA -0.073 4.406 4.480 -0.000 0.000 0.266 76 M C 1.262 177.661 176.300 0.165 0.000 1.079 76 M CA 1.053 56.232 55.300 -0.202 0.000 1.146 76 M CB -0.613 31.510 32.600 -0.795 0.000 1.374 76 M HN 0.057 nan 8.290 nan 0.000 0.435 77 D N 0.686 121.118 120.400 0.053 0.000 2.149 77 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 77 D C -0.656 175.643 176.300 -0.003 0.000 0.990 77 D CA 1.380 55.449 54.000 0.115 0.000 0.839 77 D CB -1.337 39.476 40.800 0.023 0.000 0.948 77 D HN 0.321 nan 8.370 nan 0.000 0.460 78 P HA 0.028 nan 4.420 nan 0.000 0.236 78 P C 1.072 178.293 177.300 -0.132 0.000 1.177 78 P CA 0.639 63.687 63.100 -0.086 0.000 0.773 78 P CB -0.162 31.498 31.700 -0.067 0.000 0.878 79 I N -3.570 116.923 120.570 -0.128 0.000 3.637 79 I HA 0.372 4.541 4.170 -0.000 0.000 0.342 79 I C 1.507 177.329 176.117 -0.493 0.000 1.545 79 I CA -0.482 60.710 61.300 -0.179 0.000 1.126 79 I CB -0.191 37.781 38.000 -0.047 0.000 1.375 79 I HN -0.259 nan 8.210 nan 0.000 0.467 80 E N 3.136 122.833 120.200 -0.839 0.000 2.118 80 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 80 E C 2.068 178.069 176.600 -0.999 0.000 0.992 80 E CA 2.253 57.609 56.400 -1.740 0.000 0.804 80 E CB 0.140 29.026 29.700 -1.357 0.000 0.741 80 E HN 0.773 nan 8.360 nan 0.000 0.458 81 K N -0.192 119.891 120.400 -0.529 0.000 2.160 81 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 81 K C 0.933 177.401 176.600 -0.221 0.000 1.047 81 K CA 1.813 57.919 56.287 -0.301 0.000 0.930 81 K CB 0.027 32.406 32.500 -0.202 0.000 0.720 81 K HN 0.080 nan 8.250 nan 0.000 0.450 82 D N -0.649 119.626 120.400 -0.208 0.000 2.368 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 82 D C 0.698 177.020 176.300 0.037 0.000 1.112 82 D CA -0.058 53.893 54.000 -0.082 0.000 0.834 82 D CB 0.030 40.801 40.800 -0.049 0.000 0.953 82 D HN 0.301 nan 8.370 nan 0.000 0.505 83 W N 0.409 121.640 121.300 -0.115 0.000 2.465 83 W HA -0.075 4.585 4.660 -0.001 0.000 0.268 83 W C 1.566 177.959 176.519 -0.210 0.000 1.242 83 W CA -0.066 57.228 57.345 -0.085 0.000 1.248 83 W CB -0.885 28.540 29.460 -0.058 0.000 1.118 83 W HN 0.100 nan 8.180 nan 0.000 0.587 84 c N -0.515 118.000 118.600 -0.142 0.000 2.855 84 c HA 0.083 4.653 4.570 -0.000 0.000 0.279 84 c C 0.696 174.367 174.090 -0.699 0.000 1.270 84 c CA -0.480 55.481 56.329 -0.613 0.000 1.702 84 c CB -1.117 41.196 42.510 -0.329 0.000 1.949 84 c HN 0.008 nan 8.230 nan 0.000 0.618 85 D N -0.050 120.138 120.400 -0.353 0.000 2.517 85 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 85 D C 0.737 176.965 176.300 -0.119 0.000 1.158 85 D CA -0.486 53.400 54.000 -0.191 0.000 0.992 85 D CB -0.086 40.674 40.800 -0.068 0.000 1.058 85 D HN 0.525 nan 8.370 nan 0.000 0.516 86 W N 2.851 124.161 121.300 0.018 0.000 2.321 86 W HA -0.260 4.400 4.660 -0.000 0.000 0.306 86 W C 2.406 178.908 176.519 -0.029 0.000 1.217 86 W CA 0.939 58.261 57.345 -0.039 0.000 1.257 86 W CB -0.308 29.121 29.460 -0.052 0.000 1.145 86 W HN 0.472 nan 8.180 nan 0.000 0.509 87 A N 0.370 123.321 122.820 0.219 0.000 1.851 87 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 87 A C 1.964 179.611 177.584 0.104 0.000 1.195 87 A CA 2.102 54.219 52.037 0.133 0.000 0.622 87 A CB -1.163 17.898 19.000 0.101 0.000 0.831 87 A HN 0.384 nan 8.150 nan 0.000 0.444 88 M N -1.079 118.570 119.600 0.082 0.000 2.082 88 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 88 M C 1.956 178.311 176.300 0.093 0.000 1.071 88 M CA 2.402 57.744 55.300 0.070 0.000 1.103 88 M CB -0.311 32.316 32.600 0.045 0.000 1.307 88 M HN 0.287 nan 8.290 nan 0.000 0.409 89 I N 0.912 121.540 120.570 0.097 0.000 2.567 89 I HA -0.223 3.946 4.170 -0.000 0.000 0.257 89 I C 2.480 178.705 176.117 0.181 0.000 1.184 89 I CA 1.572 62.957 61.300 0.142 0.000 1.451 89 I CB -0.396 37.697 38.000 0.155 0.000 1.089 89 I HN 0.621 nan 8.210 nan 0.000 0.441 90 S N -0.147 115.642 115.700 0.147 0.000 2.419 90 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 90 S C 2.230 176.967 174.600 0.227 0.000 1.016 90 S CA 0.820 59.125 58.200 0.176 0.000 0.974 90 S CB -0.509 62.768 63.200 0.129 0.000 0.786 90 S HN 0.458 nan 8.310 nan 0.000 0.492 91 R N 1.664 122.268 120.500 0.173 0.000 2.070 91 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 91 R C -0.547 175.861 176.300 0.180 0.000 1.138 91 R CA 1.802 57.991 56.100 0.149 0.000 0.936 91 R CB -1.345 29.017 30.300 0.103 0.000 0.839 91 R HN 0.443 nan 8.270 nan 0.000 0.429 92 P HA -0.167 nan 4.420 nan 0.000 0.221 92 P C 0.886 178.428 177.300 0.404 0.000 1.150 92 P CA 1.182 64.439 63.100 0.262 0.000 0.800 92 P CB -0.121 31.697 31.700 0.196 0.000 0.787 93 Y N 1.267 121.753 120.300 0.311 0.000 2.200 93 Y HA -0.126 4.424 4.550 -0.001 0.000 0.290 93 Y C 2.457 178.412 175.900 0.092 0.000 1.137 93 Y CA 1.728 59.961 58.100 0.222 0.000 1.163 93 Y CB -0.713 37.889 38.460 0.237 0.000 0.988 93 Y HN -0.146 nan 8.280 nan 0.000 0.518 94 S N -0.395 115.401 115.700 0.160 0.000 2.370 94 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 94 S C 1.886 176.469 174.600 -0.029 0.000 1.033 94 S CA 1.838 60.064 58.200 0.043 0.000 1.011 94 S CB -0.691 62.577 63.200 0.113 0.000 0.852 94 S HN 0.612 nan 8.310 nan 0.000 0.457 95 T N 2.703 117.269 114.554 0.020 0.000 2.720 95 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 95 T C 1.763 176.447 174.700 -0.027 0.000 1.037 95 T CA 1.333 63.441 62.100 0.014 0.000 1.144 95 T CB -0.489 68.417 68.868 0.063 0.000 0.864 95 T HN 0.256 nan 8.240 nan 0.000 0.444 96 L N 1.143 122.300 121.223 -0.109 0.000 2.046 96 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 96 L C 2.449 179.221 176.870 -0.163 0.000 1.077 96 L CA 1.701 56.426 54.840 -0.193 0.000 0.747 96 L CB -0.429 41.285 42.059 -0.576 0.000 0.896 96 L HN 0.049 nan 8.230 nan 0.000 0.432 97 R N -0.421 119.924 120.500 -0.257 0.000 2.075 97 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 97 R C 1.907 178.126 176.300 -0.135 0.000 1.126 97 R CA 1.447 57.458 56.100 -0.148 0.000 0.963 97 R CB -0.509 29.709 30.300 -0.137 0.000 0.858 97 R HN 0.437 nan 8.270 nan 0.000 0.435 98 D N 0.145 120.482 120.400 -0.104 0.000 2.144 98 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 98 D C 1.870 178.143 176.300 -0.044 0.000 0.984 98 D CA 0.852 54.795 54.000 -0.095 0.000 0.834 98 D CB -0.468 40.296 40.800 -0.059 0.000 0.955 98 D HN 0.199 nan 8.370 nan 0.000 0.465 99 c N 0.225 118.847 118.600 0.037 0.000 2.453 99 c HA -0.023 4.547 4.570 -0.000 0.000 0.277 99 c C 2.798 177.078 174.090 0.317 0.000 1.262 99 c CA 0.236 56.692 56.329 0.212 0.000 1.718 99 c CB -1.192 41.477 42.510 0.265 0.000 2.031 99 c HN 0.290 nan 8.230 nan 0.000 0.480 100 L N 0.547 121.885 121.223 0.190 0.000 2.079 100 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 100 L C 2.678 179.611 176.870 0.104 0.000 1.081 100 L CA 2.305 57.295 54.840 0.251 0.000 0.752 100 L CB -0.824 41.407 42.059 0.287 0.000 0.896 100 L HN 0.535 nan 8.230 nan 0.000 0.433 101 E N -0.699 119.259 120.200 -0.402 0.000 2.076 101 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 101 E C 2.135 178.586 176.600 -0.249 0.000 0.979 101 E CA 0.816 56.770 56.400 -0.743 0.000 0.807 101 E CB 0.045 29.046 29.700 -1.166 0.000 0.761 101 E HN 0.488 nan 8.360 nan 0.000 0.454 102 H N -0.520 118.418 119.070 -0.220 0.000 2.319 102 H HA -0.175 4.381 4.556 0.000 0.000 0.297 102 H C 1.553 176.739 175.328 -0.238 0.000 1.097 102 H CA 2.420 58.310 56.048 -0.262 0.000 1.285 102 H CB -0.293 29.248 29.762 -0.368 0.000 1.368 102 H HN 0.172 nan 8.280 nan 0.000 0.495 103 F N 0.253 120.218 119.950 0.024 0.000 2.259 103 F HA 0.038 4.565 4.527 -0.001 0.000 0.298 103 F C 2.751 178.704 175.800 0.255 0.000 1.088 103 F CA 0.881 58.974 58.000 0.156 0.000 1.358 103 F CB -0.883 38.361 39.000 0.407 0.000 1.040 103 F HN 0.362 nan 8.300 nan 0.000 0.505 104 A N 0.316 123.343 122.820 0.345 0.000 1.873 104 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 104 A C 2.132 179.668 177.584 -0.080 0.000 1.193 104 A CA 2.193 54.195 52.037 -0.059 0.000 0.629 104 A CB -0.895 18.118 19.000 0.022 0.000 0.826 104 A HN 0.452 nan 8.150 nan 0.000 0.447 105 E N -0.963 119.159 120.200 -0.131 0.000 2.150 105 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 105 E C 1.890 178.358 176.600 -0.220 0.000 0.985 105 E CA 0.968 57.270 56.400 -0.164 0.000 0.814 105 E CB -0.209 29.379 29.700 -0.187 0.000 0.752 105 E HN 0.522 nan 8.360 nan 0.000 0.466 106 L N -0.307 120.709 121.223 -0.345 0.000 2.201 106 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 106 L C 1.063 177.641 176.870 -0.487 0.000 1.105 106 L CA 1.292 55.846 54.840 -0.477 0.000 0.775 106 L CB 0.152 41.799 42.059 -0.686 0.000 0.913 106 L HN 0.019 nan 8.230 nan 0.000 0.440 107 F N -0.742 119.185 119.950 -0.040 0.000 2.647 107 F HA 0.228 4.754 4.527 -0.000 0.000 0.300 107 F C 0.451 176.205 175.800 -0.076 0.000 1.106 107 F CA -0.849 57.137 58.000 -0.022 0.000 1.313 107 F CB -0.171 38.854 39.000 0.040 0.000 1.007 107 F HN -0.048 nan 8.300 nan 0.000 0.536 108 D N 1.688 122.093 120.400 0.008 0.000 2.699 108 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 108 D C -0.404 175.881 176.300 -0.025 0.000 1.136 108 D CA 0.760 54.748 54.000 -0.020 0.000 0.668 108 D CB -1.048 39.746 40.800 -0.009 0.000 1.060 108 D HN 0.244 nan 8.370 nan 0.000 0.429 109 L N -0.548 120.636 121.223 -0.066 0.000 2.319 109 L HA 0.671 5.011 4.340 -0.000 0.000 0.267 109 L C 1.585 178.415 176.870 -0.066 0.000 1.011 109 L CA -0.888 53.890 54.840 -0.103 0.000 0.818 109 L CB 1.773 43.678 42.059 -0.257 0.000 1.316 109 L HN 0.056 nan 8.230 nan 0.000 0.432 110 G N 0.071 108.849 108.800 -0.037 0.000 2.651 110 G HA2 0.357 4.316 3.960 -0.000 0.000 0.260 110 G HA3 0.357 4.316 3.960 -0.000 0.000 0.260 110 G C -1.500 173.457 174.900 0.095 0.000 1.216 110 G CA 0.066 45.176 45.100 0.016 0.000 0.913 110 G HN 0.401 nan 8.290 nan 0.000 0.535 111 F N 0.818 120.744 119.950 -0.039 0.000 2.605 111 F HA 0.486 5.012 4.527 -0.000 0.000 0.320 111 F C -2.057 173.738 175.800 -0.007 0.000 1.159 111 F CA -1.640 56.350 58.000 -0.016 0.000 0.999 111 F CB 1.623 40.622 39.000 -0.002 0.000 1.258 111 F HN 0.442 nan 8.300 nan 0.000 0.464 112 P HA 0.388 nan 4.420 nan 0.000 0.272 112 P C -1.722 175.353 177.300 -0.376 0.000 1.240 112 P CA -0.308 62.210 63.100 -0.970 0.000 0.791 112 P CB 0.660 31.928 31.700 -0.720 0.000 0.978 113 N N -1.890 116.642 118.700 -0.280 0.000 2.525 113 N HA 0.384 5.123 4.740 -0.000 0.000 0.270 113 N C -2.690 172.785 175.510 -0.059 0.000 1.321 113 N CA -1.750 51.246 53.050 -0.090 0.000 0.797 113 N CB 0.612 39.095 38.487 -0.006 0.000 1.529 113 N HN -0.052 nan 8.380 nan 0.000 0.491 114 P HA -0.118 nan 4.420 nan 0.000 0.215 114 P C 1.321 178.619 177.300 -0.003 0.000 1.153 114 P CA 0.587 63.680 63.100 -0.011 0.000 0.853 114 P CB 0.187 31.893 31.700 0.011 0.000 0.788 115 L N -0.248 121.007 121.223 0.053 0.000 2.027 115 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 115 L C 2.230 179.104 176.870 0.007 0.000 1.074 115 L CA 2.037 56.901 54.840 0.039 0.000 0.745 115 L CB -1.607 40.507 42.059 0.092 0.000 0.898 115 L HN -0.123 nan 8.230 nan 0.000 0.433 116 A N -0.848 122.029 122.820 0.095 0.000 1.908 116 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 116 A C 2.186 179.712 177.584 -0.096 0.000 1.181 116 A CA 1.915 54.002 52.037 0.083 0.000 0.627 116 A CB -0.659 18.495 19.000 0.257 0.000 0.818 116 A HN 0.609 nan 8.150 nan 0.000 0.445 117 E N -0.790 119.289 120.200 -0.201 0.000 2.110 117 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 117 E C 2.285 178.557 176.600 -0.548 0.000 0.988 117 E CA 0.708 56.846 56.400 -0.437 0.000 0.804 117 E CB -0.097 29.348 29.700 -0.424 0.000 0.745 117 E HN 0.348 nan 8.360 nan 0.000 0.458 118 R N 0.464 120.827 120.500 -0.227 0.000 2.096 118 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 118 R C 2.164 178.377 176.300 -0.144 0.000 1.127 118 R CA 0.799 56.849 56.100 -0.085 0.000 0.968 118 R CB -0.374 29.902 30.300 -0.040 0.000 0.861 118 R HN 0.242 nan 8.270 nan 0.000 0.440 119 I N 0.989 121.438 120.570 -0.201 0.000 2.315 119 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 119 I C 2.299 178.375 176.117 -0.068 0.000 1.117 119 I CA 0.876 62.021 61.300 -0.258 0.000 1.404 119 I CB -0.829 37.056 38.000 -0.192 0.000 1.071 119 I HN -0.020 nan 8.210 nan 0.000 0.419 120 I N 0.556 121.093 120.570 -0.054 0.000 2.179 120 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 120 I C 2.605 178.874 176.117 0.253 0.000 1.088 120 I CA 1.493 62.861 61.300 0.114 0.000 1.357 120 I CB -1.478 36.525 38.000 0.006 0.000 1.051 120 I HN 0.057 nan 8.210 nan 0.000 0.409 121 F N 1.435 121.480 119.950 0.159 0.000 2.161 121 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 121 F C 2.642 178.525 175.800 0.138 0.000 1.089 121 F CA 1.398 59.479 58.000 0.135 0.000 1.282 121 F CB -1.246 37.780 39.000 0.044 0.000 1.010 121 F HN 0.145 nan 8.300 nan 0.000 0.485 122 E N 0.010 120.338 120.200 0.214 0.000 2.058 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 122 E C 2.370 179.074 176.600 0.173 0.000 0.997 122 E CA 2.161 58.609 56.400 0.081 0.000 0.801 122 E CB -0.641 28.926 29.700 -0.221 0.000 0.746 122 E HN 0.214 nan 8.360 nan 0.000 0.450 123 T N -1.009 113.743 114.554 0.330 0.000 2.904 123 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 123 T C 1.600 176.337 174.700 0.061 0.000 1.059 123 T CA 1.087 63.399 62.100 0.352 0.000 1.137 123 T CB -0.328 68.970 68.868 0.717 0.000 0.879 123 T HN 0.311 nan 8.240 nan 0.000 0.467 124 H N 0.380 119.634 119.070 0.307 0.000 2.387 124 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 124 H C 2.470 177.891 175.328 0.154 0.000 1.090 124 H CA 1.375 57.630 56.048 0.345 0.000 1.332 124 H CB 0.186 30.177 29.762 0.382 0.000 1.386 124 H HN 0.393 nan 8.280 nan 0.000 0.516 125 Q N 0.576 120.489 119.800 0.189 0.000 2.083 125 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 125 Q C 2.531 178.503 176.000 -0.047 0.000 0.969 125 Q CA 0.920 56.772 55.803 0.081 0.000 0.838 125 Q CB -0.008 28.773 28.738 0.072 0.000 0.900 125 Q HN 0.638 nan 8.270 nan 0.000 0.436 126 I N -3.589 116.855 120.570 -0.209 0.000 3.030 126 I HA -0.012 4.158 4.170 -0.000 0.000 0.270 126 I C 1.053 176.744 176.117 -0.710 0.000 1.211 126 I CA 0.951 62.004 61.300 -0.411 0.000 1.479 126 I CB -0.169 37.587 38.000 -0.406 0.000 1.105 126 I HN 0.064 nan 8.210 nan 0.000 0.447 127 H N -0.285 118.410 119.070 -0.625 0.000 2.501 127 H HA 0.283 4.839 4.556 0.000 0.000 0.281 127 H C 0.888 175.855 175.328 -0.602 0.000 0.988 127 H CA 0.621 55.988 56.048 -1.135 0.000 1.232 127 H CB 0.356 28.932 29.762 -1.977 0.000 1.455 127 H HN 0.214 nan 8.280 nan 0.000 0.501 128 F N -0.164 119.815 119.950 0.047 0.000 2.706 128 F HA 0.438 4.964 4.527 -0.001 0.000 0.308 128 F C 2.068 178.007 175.800 0.232 0.000 1.095 128 F CA 0.247 58.327 58.000 0.133 0.000 1.244 128 F CB -0.098 38.984 39.000 0.137 0.000 1.063 128 F HN 0.138 nan 8.300 nan 0.000 0.582 129 A N 0.840 123.834 122.820 0.289 0.000 1.898 129 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 129 A C 1.676 179.393 177.584 0.220 0.000 1.181 129 A CA 1.931 54.119 52.037 0.252 0.000 0.620 129 A CB -0.916 18.183 19.000 0.165 0.000 0.819 129 A HN 0.416 nan 8.150 nan 0.000 0.442 130 N N -1.320 117.496 118.700 0.193 0.000 2.383 130 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 130 N C -0.446 175.168 175.510 0.173 0.000 1.141 130 N CA -0.143 53.004 53.050 0.160 0.000 0.851 130 N CB -0.101 38.464 38.487 0.129 0.000 0.976 130 N HN 0.334 nan 8.380 nan 0.000 0.465 131 c N 1.061 119.801 118.600 0.234 0.000 2.585 131 c HA 0.228 4.797 4.570 -0.000 0.000 0.406 131 c C 0.944 175.205 174.090 0.286 0.000 1.312 131 c CA -0.687 55.781 56.329 0.232 0.000 1.924 131 c CB -0.122 42.535 42.510 0.246 0.000 2.578 131 c HN 0.307 nan 8.230 nan 0.000 0.580 132 S N 2.881 118.713 115.700 0.219 0.000 2.560 132 S HA 0.237 4.706 4.470 -0.000 0.000 0.284 132 S C 0.224 175.031 174.600 0.345 0.000 1.327 132 S CA -0.288 58.044 58.200 0.219 0.000 1.055 132 S CB 0.230 63.520 63.200 0.151 0.000 0.868 132 S HN 0.470 nan 8.310 nan 0.000 0.506 133 L N 0.000 121.374 121.223 0.251 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.959 54.840 0.199 0.000 0.813 133 L CB 0.000 42.084 42.059 0.041 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502