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 1p0s_1_L DATA FIRST_RESID 3 DATA SEQUENCE SFLXXMKKGH LXRXcMXXTc SYXXARXVFX DSDKTNXFWN KYKDGDQXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXKLcSLD NGDcDQFcHE DATA SEQUENCE EQNSVVcScA RGYTLADNGK AcIPTGPYPC GKQTLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.380 174.600 -0.367 0.000 1.055 3 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 F N 1.072 121.042 119.950 0.034 0.000 2.953 4 F HA 0.742 5.269 4.527 -0.000 0.000 0.360 4 F C -0.182 175.629 175.800 0.019 0.000 1.249 4 F CA -0.853 57.172 58.000 0.042 0.000 1.063 4 F CB 0.104 39.121 39.000 0.029 0.000 1.500 4 F HN 0.472 nan 8.300 nan 0.000 0.517 9 K N 1.428 121.749 120.400 -0.131 0.000 2.025 9 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 9 K C 1.590 178.067 176.600 -0.205 0.000 1.049 9 K CA 1.632 57.848 56.287 -0.118 0.000 0.933 9 K CB -0.425 31.985 32.500 -0.151 0.000 0.714 9 K HN 0.378 nan 8.250 nan 0.000 0.438 10 K N 0.290 120.573 120.400 -0.194 0.000 2.160 10 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 10 K C 2.012 178.508 176.600 -0.173 0.000 1.047 10 K CA 1.605 57.786 56.287 -0.177 0.000 0.930 10 K CB -0.282 32.148 32.500 -0.117 0.000 0.720 10 K HN 0.279 nan 8.250 nan 0.000 0.450 11 G N -0.814 107.850 108.800 -0.226 0.000 2.430 11 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 11 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 11 G C 1.091 175.847 174.900 -0.241 0.000 1.146 11 G CA 0.390 45.342 45.100 -0.247 0.000 0.793 11 G HN 0.305 nan 8.290 nan 0.000 0.537 12 H N -0.352 118.656 119.070 -0.102 0.000 2.372 12 H HA 0.162 4.718 4.556 -0.000 0.000 0.301 12 H C 1.689 176.953 175.328 -0.108 0.000 1.065 12 H CA -0.006 55.986 56.048 -0.094 0.000 1.364 12 H CB -0.398 29.297 29.762 -0.111 0.000 1.406 12 H HN 0.122 nan 8.280 nan 0.000 0.521 22 c N 1.675 120.536 118.600 0.435 0.000 2.595 22 c HA 1.000 5.570 4.570 -0.000 0.000 0.338 22 c C 0.682 175.096 174.090 0.539 0.000 1.219 22 c CA -0.682 55.875 56.329 0.380 0.000 1.811 22 c CB 1.074 43.762 42.510 0.297 0.000 2.313 22 c HN 1.056 nan 8.230 nan 0.000 0.499 23 S N 0.733 116.651 115.700 0.363 0.000 2.651 23 S HA 0.507 4.977 4.470 -0.000 0.000 0.291 23 S C -0.424 174.210 174.600 0.056 0.000 1.141 23 S CA -0.348 58.043 58.200 0.319 0.000 1.027 23 S CB 0.532 63.834 63.200 0.169 0.000 1.043 23 S HN 1.148 nan 8.310 nan 0.000 0.530 34 S N 1.539 117.251 115.700 0.019 0.000 2.406 34 S HA -0.267 4.203 4.470 -0.000 0.000 0.242 34 S C 1.312 175.922 174.600 0.017 0.000 1.079 34 S CA 1.867 60.089 58.200 0.038 0.000 1.133 34 S CB -0.095 63.136 63.200 0.051 0.000 1.005 34 S HN 0.620 nan 8.310 nan 0.000 0.443 35 D N 0.787 121.185 120.400 -0.003 0.000 2.103 35 D HA -0.112 4.528 4.640 -0.000 0.000 0.190 35 D C 2.038 178.297 176.300 -0.068 0.000 0.997 35 D CA 1.200 55.189 54.000 -0.018 0.000 0.833 35 D CB -0.298 40.489 40.800 -0.021 0.000 0.961 35 D HN 0.420 nan 8.370 nan 0.000 0.447 36 K N -0.091 120.234 120.400 -0.125 0.000 2.026 36 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 36 K C 2.318 178.563 176.600 -0.592 0.000 1.048 36 K CA 1.603 57.721 56.287 -0.281 0.000 0.929 36 K CB -0.370 32.003 32.500 -0.211 0.000 0.713 36 K HN 0.179 nan 8.250 nan 0.000 0.439 37 T N 1.085 115.307 114.554 -0.554 0.000 2.708 37 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 37 T C 0.841 175.520 174.700 -0.035 0.000 1.037 37 T CA 1.306 63.060 62.100 -0.578 0.000 1.146 37 T CB -0.535 68.200 68.868 -0.223 0.000 0.865 37 T HN 0.419 nan 8.240 nan 0.000 0.435 41 W N 3.911 125.126 121.300 -0.142 0.000 2.363 41 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 41 W C 0.924 177.394 176.519 -0.082 0.000 1.212 41 W CA 2.032 59.301 57.345 -0.126 0.000 1.260 41 W CB -0.175 29.429 29.460 0.240 0.000 1.131 41 W HN 0.361 nan 8.180 nan 0.000 0.530 42 N N 0.305 119.012 118.700 0.012 0.000 2.413 42 N HA -0.035 4.705 4.740 -0.000 0.000 0.207 42 N C 0.343 175.778 175.510 -0.125 0.000 1.206 42 N CA 0.453 53.469 53.050 -0.056 0.000 0.832 42 N CB -0.418 38.090 38.487 0.035 0.000 1.037 42 N HN 0.153 nan 8.380 nan 0.000 0.467 43 K N -1.151 119.120 120.400 -0.215 0.000 2.585 43 K HA 0.019 4.339 4.320 -0.000 0.000 0.210 43 K C -0.896 175.569 176.600 -0.225 0.000 1.294 43 K CA -0.415 55.770 56.287 -0.171 0.000 1.025 43 K CB 0.452 32.897 32.500 -0.091 0.000 1.076 43 K HN 0.131 nan 8.250 nan 0.000 0.613 44 Y N 3.673 123.610 120.300 -0.605 0.000 2.627 44 Y HA 0.145 4.695 4.550 -0.000 0.000 0.347 44 Y C 0.989 176.597 175.900 -0.487 0.000 1.099 44 Y CA -0.552 57.148 58.100 -0.667 0.000 1.408 44 Y CB 0.008 37.799 38.460 -1.115 0.000 1.247 44 Y HN -0.090 nan 8.280 nan 0.000 0.506 45 K N 1.832 122.012 120.400 -0.366 0.000 2.127 45 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 45 K C 0.587 176.874 176.600 -0.521 0.000 1.047 45 K CA 1.955 58.027 56.287 -0.358 0.000 0.927 45 K CB 0.130 32.501 32.500 -0.215 0.000 0.716 45 K HN 0.654 nan 8.250 nan 0.000 0.450 46 D N 0.348 120.239 120.400 -0.848 0.000 2.324 46 D HA 0.017 4.657 4.640 -0.000 0.000 0.235 46 D C 0.696 176.414 176.300 -0.971 0.000 1.095 46 D CA 0.371 53.877 54.000 -0.823 0.000 0.871 46 D CB 0.026 40.393 40.800 -0.723 0.000 0.906 46 D HN 0.203 nan 8.370 nan 0.000 0.522 47 G N 0.223 108.370 108.800 -1.090 0.000 2.437 47 G HA2 0.203 4.163 3.960 -0.000 0.000 0.319 47 G HA3 0.203 4.163 3.960 -0.000 0.000 0.319 47 G C -0.648 174.082 174.900 -0.283 0.000 1.158 47 G CA -0.403 44.249 45.100 -0.747 0.000 0.899 47 G HN -0.144 nan 8.290 nan 0.000 0.502 48 D N 0.522 120.980 120.400 0.096 0.000 2.518 48 D HA 0.290 4.930 4.640 -0.000 0.000 0.230 48 D C 0.691 177.190 176.300 0.331 0.000 1.138 48 D CA -0.393 53.709 54.000 0.170 0.000 0.964 48 D CB 0.464 41.389 40.800 0.209 0.000 1.011 48 D HN 0.185 nan 8.370 nan 0.000 0.517 88 L N -0.257 120.965 121.223 -0.002 0.000 2.622 88 L HA 0.374 4.714 4.340 -0.000 0.000 0.258 88 L C 0.187 177.050 176.870 -0.011 0.000 0.996 88 L CA -0.732 54.106 54.840 -0.004 0.000 0.858 88 L CB 1.224 43.281 42.059 -0.004 0.000 1.449 88 L HN 0.863 nan 8.230 nan 0.000 0.411 89 c N -1.315 117.275 118.600 -0.017 0.000 2.495 89 c HA -0.034 4.536 4.570 -0.000 0.000 0.275 89 c C 2.701 176.778 174.090 -0.023 0.000 1.392 89 c CA 0.856 57.168 56.329 -0.030 0.000 1.766 89 c CB -0.168 42.314 42.510 -0.047 0.000 1.933 89 c HN 1.012 nan 8.230 nan 0.000 0.519 90 S N 0.839 116.529 115.700 -0.015 0.000 2.423 90 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 90 S C 1.615 176.208 174.600 -0.012 0.000 1.028 90 S CA 1.350 59.543 58.200 -0.012 0.000 1.000 90 S CB -0.352 62.843 63.200 -0.008 0.000 0.797 90 S HN 0.479 nan 8.310 nan 0.000 0.487 91 L N 2.296 123.512 121.223 -0.013 0.000 1.899 91 L HA 0.026 4.366 4.340 -0.000 0.000 0.220 91 L C 0.479 177.340 176.870 -0.014 0.000 1.091 91 L CA 2.518 57.351 54.840 -0.012 0.000 0.781 91 L CB -0.641 41.411 42.059 -0.012 0.000 0.886 91 L HN 0.563 nan 8.230 nan 0.000 0.430 92 D N -2.207 118.182 120.400 -0.018 0.000 2.997 92 D HA 0.134 4.774 4.640 -0.000 0.000 0.362 92 D C -0.061 176.222 176.300 -0.028 0.000 1.298 92 D CA -0.270 53.718 54.000 -0.021 0.000 0.756 92 D CB -0.986 39.802 40.800 -0.019 0.000 1.216 92 D HN 0.357 nan 8.370 nan 0.000 0.496 93 N N 1.102 119.783 118.700 -0.031 0.000 2.735 93 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 93 N C 1.153 176.635 175.510 -0.046 0.000 1.083 93 N CA 1.465 54.489 53.050 -0.043 0.000 0.703 93 N CB -1.326 37.132 38.487 -0.047 0.000 1.005 93 N HN 0.791 nan 8.380 nan 0.000 0.550 94 G N 0.216 108.995 108.800 -0.035 0.000 2.309 94 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.286 94 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.286 94 G C 0.069 174.953 174.900 -0.026 0.000 1.002 94 G CA 0.660 45.743 45.100 -0.028 0.000 0.786 94 G HN 0.766 nan 8.290 nan 0.000 0.511 95 D N -2.269 118.114 120.400 -0.029 0.000 2.718 95 D HA -0.171 4.469 4.640 -0.000 0.000 0.242 95 D C 0.370 176.648 176.300 -0.036 0.000 1.123 95 D CA 1.441 55.423 54.000 -0.029 0.000 0.690 95 D CB -1.556 39.231 40.800 -0.021 0.000 1.059 95 D HN 0.604 nan 8.370 nan 0.000 0.429 96 c N 0.007 118.577 118.600 -0.050 0.000 2.408 96 c HA 0.217 4.787 4.570 -0.000 0.000 0.321 96 c C 1.625 175.659 174.090 -0.093 0.000 1.245 96 c CA -0.940 55.351 56.329 -0.063 0.000 1.523 96 c CB 1.742 44.216 42.510 -0.059 0.000 2.178 96 c HN 0.221 nan 8.230 nan 0.000 0.488 97 D N 0.292 120.625 120.400 -0.111 0.000 2.158 97 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 97 D C 1.419 177.586 176.300 -0.222 0.000 0.995 97 D CA 1.748 55.656 54.000 -0.153 0.000 0.846 97 D CB 0.351 41.048 40.800 -0.171 0.000 0.941 97 D HN 0.709 nan 8.370 nan 0.000 0.456 98 Q N -1.690 117.954 119.800 -0.261 0.000 2.964 98 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 98 Q C -0.500 175.342 176.000 -0.263 0.000 1.114 98 Q CA -0.725 54.836 55.803 -0.402 0.000 0.368 98 Q CB 0.346 28.645 28.738 -0.732 0.000 5.277 98 Q HN -0.014 nan 8.270 nan 0.000 0.295 99 F N 1.194 121.110 119.950 -0.055 0.000 2.529 99 F HA 0.189 4.716 4.527 -0.000 0.000 0.365 99 F C 0.261 175.830 175.800 -0.384 0.000 1.102 99 F CA -0.911 57.032 58.000 -0.095 0.000 1.271 99 F CB 0.387 39.513 39.000 0.209 0.000 1.120 99 F HN 0.223 nan 8.300 nan 0.000 0.579 100 c N 4.822 123.133 118.600 -0.481 0.000 2.408 100 c HA 0.795 5.365 4.570 -0.000 0.000 0.321 100 c C -0.880 172.659 174.090 -0.919 0.000 1.245 100 c CA -0.352 55.632 56.329 -0.575 0.000 1.523 100 c CB -0.454 41.926 42.510 -0.217 0.000 2.178 100 c HN 0.912 nan 8.230 nan 0.000 0.488 101 H N 1.689 120.787 119.070 0.046 0.000 2.961 101 H HA 0.545 5.101 4.556 -0.000 0.000 0.371 101 H C -1.219 174.119 175.328 0.016 0.000 1.190 101 H CA -0.649 55.413 56.048 0.025 0.000 1.138 101 H CB 0.904 30.677 29.762 0.019 0.000 1.816 101 H HN 0.577 nan 8.280 nan 0.000 0.551 102 E N 1.419 121.686 120.200 0.111 0.000 2.113 102 E HA 0.244 4.594 4.350 -0.000 0.000 0.273 102 E C -0.220 176.415 176.600 0.057 0.000 0.924 102 E CA -0.346 56.092 56.400 0.063 0.000 0.764 102 E CB 1.764 31.484 29.700 0.034 0.000 1.104 102 E HN 0.645 nan 8.360 nan 0.000 0.406 103 E N 1.860 122.089 120.200 0.048 0.000 3.034 103 E HA -0.078 4.272 4.350 -0.000 0.000 0.237 103 E C 0.829 177.443 176.600 0.022 0.000 1.117 103 E CA 0.024 56.444 56.400 0.033 0.000 0.969 103 E CB -0.062 29.657 29.700 0.031 0.000 2.998 103 E HN 0.338 nan 8.360 nan 0.000 0.581 104 Q N 2.394 122.206 119.800 0.021 0.000 2.641 104 Q HA -0.180 4.160 4.340 -0.000 0.000 0.220 104 Q C 0.542 176.550 176.000 0.013 0.000 0.977 104 Q CA 1.614 57.425 55.803 0.015 0.000 0.930 104 Q CB -0.822 27.924 28.738 0.014 0.000 0.976 104 Q HN 0.520 nan 8.270 nan 0.000 0.563 105 N N -3.461 115.248 118.700 0.015 0.000 2.964 105 N HA -0.200 4.540 4.740 -0.000 0.000 0.173 105 N C -0.099 175.419 175.510 0.013 0.000 1.166 105 N CA 1.040 54.097 53.050 0.012 0.000 1.046 105 N CB -1.684 36.808 38.487 0.008 0.000 0.981 105 N HN 0.288 nan 8.380 nan 0.000 0.559 106 S N 0.136 115.845 115.700 0.016 0.000 2.713 106 S HA 0.788 5.258 4.470 -0.000 0.000 0.296 106 S C 0.089 174.705 174.600 0.025 0.000 1.114 106 S CA 0.136 58.345 58.200 0.016 0.000 0.997 106 S CB 1.448 64.657 63.200 0.015 0.000 1.249 106 S HN 0.903 nan 8.310 nan 0.000 0.534 107 V N 0.519 120.449 119.914 0.026 0.000 2.481 107 V HA 0.777 4.897 4.120 -0.000 0.000 0.286 107 V C -0.427 175.707 176.094 0.067 0.000 1.042 107 V CA -0.626 61.697 62.300 0.038 0.000 0.928 107 V CB 0.982 32.815 31.823 0.016 0.000 0.986 107 V HN 0.516 nan 8.190 nan 0.000 0.462 108 V N 4.779 124.767 119.914 0.123 0.000 2.370 108 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 108 V C -0.066 176.234 176.094 0.343 0.000 1.023 108 V CA -0.085 62.320 62.300 0.175 0.000 0.857 108 V CB 1.306 33.217 31.823 0.146 0.000 0.985 108 V HN 1.169 nan 8.190 nan 0.000 0.443 109 c N 4.753 123.493 118.600 0.232 0.000 2.417 109 c HA 0.870 5.440 4.570 -0.000 0.000 0.324 109 c C 0.492 174.739 174.090 0.261 0.000 1.240 109 c CA -0.497 55.985 56.329 0.255 0.000 1.632 109 c CB 1.211 43.777 42.510 0.093 0.000 2.241 109 c HN 0.991 nan 8.230 nan 0.000 0.499 110 S N 1.226 117.175 115.700 0.415 0.000 2.732 110 S HA 0.872 5.342 4.470 -0.000 0.000 0.293 110 S C -0.780 173.966 174.600 0.244 0.000 1.159 110 S CA -0.591 57.790 58.200 0.301 0.000 0.847 110 S CB 0.898 64.262 63.200 0.273 0.000 1.169 110 S HN 0.781 nan 8.310 nan 0.000 0.501 111 c N 0.302 119.022 118.600 0.200 0.000 2.973 111 c HA 0.987 5.557 4.570 -0.000 0.000 0.329 111 c C 0.866 175.087 174.090 0.220 0.000 1.327 111 c CA -0.520 55.802 56.329 -0.012 0.000 1.632 111 c CB 1.064 43.566 42.510 -0.014 0.000 2.098 111 c HN 1.170 nan 8.230 nan 0.000 0.469 112 A N 0.615 123.483 122.820 0.080 0.000 2.271 112 A HA 0.717 5.037 4.320 -0.000 0.000 0.288 112 A C -0.085 177.727 177.584 0.380 0.000 1.094 112 A CA -0.252 52.030 52.037 0.408 0.000 0.828 112 A CB 0.141 19.319 19.000 0.296 0.000 1.091 112 A HN 0.832 nan 8.150 nan 0.000 0.493 113 R N -0.223 120.443 120.500 0.278 0.000 2.583 113 R HA 0.350 4.690 4.340 -0.000 0.000 0.274 113 R C 1.325 177.680 176.300 0.092 0.000 0.998 113 R CA 1.353 57.549 56.100 0.160 0.000 1.081 113 R CB -0.516 29.849 30.300 0.109 0.000 0.940 113 R HN 1.822 nan 8.270 nan 0.000 0.413 114 G N 0.560 109.367 108.800 0.013 0.000 2.157 114 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 114 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 114 G C -0.470 174.261 174.900 -0.282 0.000 0.979 114 G CA -0.041 44.971 45.100 -0.147 0.000 0.650 114 G HN 0.510 nan 8.290 nan 0.000 0.529 115 Y N -0.021 120.290 120.300 0.019 0.000 2.602 115 Y HA 0.668 5.218 4.550 -0.000 0.000 0.342 115 Y C 0.461 176.368 175.900 0.012 0.000 1.029 115 Y CA -0.171 57.931 58.100 0.003 0.000 1.080 115 Y CB 2.452 40.900 38.460 -0.020 0.000 1.284 115 Y HN 0.303 nan 8.280 nan 0.000 0.485 116 T N 0.272 114.949 114.554 0.207 0.000 2.928 116 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 116 T C -1.270 173.480 174.700 0.083 0.000 1.000 116 T CA -0.795 61.372 62.100 0.113 0.000 0.989 116 T CB 1.332 70.243 68.868 0.073 0.000 1.005 116 T HN 0.459 nan 8.240 nan 0.000 0.442 117 L N 3.887 125.147 121.223 0.062 0.000 2.617 117 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 117 L C 0.893 177.780 176.870 0.030 0.000 1.174 117 L CA -0.001 54.861 54.840 0.038 0.000 1.016 117 L CB -1.365 40.721 42.059 0.044 0.000 1.337 117 L HN 0.965 nan 8.230 nan 0.000 0.460 118 A N 3.932 126.766 122.820 0.023 0.000 2.603 118 A HA -0.068 4.252 4.320 -0.000 0.000 0.235 118 A C 0.389 177.982 177.584 0.014 0.000 1.035 118 A CA 0.037 52.085 52.037 0.018 0.000 0.755 118 A CB -0.234 18.773 19.000 0.011 0.000 0.954 118 A HN 0.724 nan 8.150 nan 0.000 0.511 119 D N 2.099 122.507 120.400 0.013 0.000 2.426 119 D HA -0.014 4.626 4.640 -0.000 0.000 0.271 119 D C 0.731 177.035 176.300 0.008 0.000 1.376 119 D CA 0.846 54.853 54.000 0.011 0.000 1.149 119 D CB 0.144 40.950 40.800 0.010 0.000 1.118 119 D HN 0.679 nan 8.370 nan 0.000 0.529 120 N N 0.402 119.107 118.700 0.008 0.000 2.247 120 N HA -0.080 4.660 4.740 -0.000 0.000 0.317 120 N C 1.212 176.726 175.510 0.007 0.000 0.873 120 N CA 1.013 54.065 53.050 0.005 0.000 0.629 120 N CB 0.207 38.694 38.487 0.000 0.000 2.199 120 N HN 0.389 nan 8.380 nan 0.000 0.945 121 G N 1.140 109.946 108.800 0.011 0.000 2.195 121 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 121 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 121 G C 0.926 175.835 174.900 0.014 0.000 0.984 121 G CA 1.089 46.200 45.100 0.018 0.000 0.633 121 G HN 0.473 nan 8.290 nan 0.000 0.525 122 K N 0.180 120.580 120.400 -0.000 0.000 2.353 122 K HA 0.693 5.013 4.320 -0.000 0.000 0.206 122 K C 1.489 178.069 176.600 -0.034 0.000 1.191 122 K CA 0.924 57.203 56.287 -0.015 0.000 0.897 122 K CB -0.251 32.239 32.500 -0.018 0.000 1.283 122 K HN 0.806 nan 8.250 nan 0.000 0.477 123 A N 0.520 123.321 122.820 -0.031 0.000 2.366 123 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 123 A C -0.344 177.210 177.584 -0.051 0.000 1.084 123 A CA -0.106 51.904 52.037 -0.045 0.000 0.794 123 A CB 0.158 19.141 19.000 -0.028 0.000 1.034 123 A HN 0.416 nan 8.150 nan 0.000 0.491 124 c N 1.680 120.230 118.600 -0.084 0.000 2.340 124 c HA 0.581 5.151 4.570 -0.000 0.000 0.323 124 c C -0.036 174.066 174.090 0.020 0.000 1.260 124 c CA -0.387 55.890 56.329 -0.087 0.000 1.464 124 c CB -0.442 41.881 42.510 -0.313 0.000 2.156 124 c HN 0.662 nan 8.230 nan 0.000 0.476 125 I N 4.662 125.301 120.570 0.116 0.000 2.437 125 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 125 I C -2.322 173.943 176.117 0.247 0.000 0.984 125 I CA -1.979 59.409 61.300 0.148 0.000 1.214 125 I CB 1.486 39.530 38.000 0.073 0.000 1.365 125 I HN 0.271 nan 8.210 nan 0.000 0.469 126 P HA 0.163 nan 4.420 nan 0.000 0.275 126 P C 0.054 177.317 177.300 -0.061 0.000 1.228 126 P CA -0.130 62.947 63.100 -0.037 0.000 0.786 126 P CB 0.773 32.439 31.700 -0.056 0.000 0.927 127 T N -0.348 114.129 114.554 -0.129 0.000 3.040 127 T HA 0.334 4.684 4.350 -0.000 0.000 0.250 127 T C 0.648 175.306 174.700 -0.071 0.000 1.058 127 T CA 0.190 62.247 62.100 -0.072 0.000 0.988 127 T CB 0.110 68.941 68.868 -0.062 0.000 0.993 127 T HN 0.602 nan 8.240 nan 0.000 0.519 128 G N 1.352 110.092 108.800 -0.101 0.000 2.682 128 G HA2 0.502 4.462 3.960 -0.000 0.000 0.290 128 G HA3 0.502 4.462 3.960 -0.000 0.000 0.290 128 G C -2.210 172.628 174.900 -0.103 0.000 1.425 128 G CA -1.036 44.022 45.100 -0.071 0.000 0.807 128 G HN -0.239 nan 8.290 nan 0.000 0.482 129 P HA -0.011 nan 4.420 nan 0.000 0.228 129 P C -0.742 176.207 177.300 -0.585 0.000 1.151 129 P CA 0.957 63.882 63.100 -0.291 0.000 0.770 129 P CB 0.067 31.643 31.700 -0.205 0.000 0.786 130 Y N 0.868 121.132 120.300 -0.060 0.000 2.516 130 Y HA 0.302 4.852 4.550 0.000 0.000 0.329 130 Y C -1.980 173.863 175.900 -0.095 0.000 1.095 130 Y CA -2.284 55.781 58.100 -0.058 0.000 1.213 130 Y CB 0.545 38.982 38.460 -0.038 0.000 1.109 130 Y HN -0.022 nan 8.280 nan 0.000 0.630 131 P HA 0.187 nan 4.420 nan 0.000 0.274 131 P C 0.302 177.575 177.300 -0.045 0.000 1.231 131 P CA -0.250 62.716 63.100 -0.223 0.000 0.790 131 P CB 1.119 32.521 31.700 -0.497 0.000 0.951 132 C N -1.185 118.098 119.300 -0.029 0.000 2.705 132 C HA 0.588 5.048 4.460 -0.000 0.000 0.382 132 C C 1.788 176.874 174.990 0.160 0.000 1.322 132 C CA 0.485 59.553 59.018 0.085 0.000 2.290 132 C CB -0.833 26.966 27.740 0.099 0.000 2.650 132 C HN 1.001 nan 8.230 nan 0.000 0.695 133 G N 0.631 109.505 108.800 0.122 0.000 2.196 133 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.268 133 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.268 133 G C -0.056 174.901 174.900 0.096 0.000 0.975 133 G CA 0.778 45.943 45.100 0.107 0.000 0.648 133 G HN 0.858 nan 8.290 nan 0.000 0.538 134 K N 0.841 121.307 120.400 0.109 0.000 2.244 134 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 134 K C 0.503 177.152 176.600 0.082 0.000 0.951 134 K CA -0.497 55.844 56.287 0.090 0.000 0.826 134 K CB 1.420 33.979 32.500 0.098 0.000 1.108 134 K HN 0.489 nan 8.250 nan 0.000 0.433 135 Q N 0.588 120.425 119.800 0.063 0.000 2.352 135 Q HA 0.050 4.390 4.340 -0.000 0.000 0.260 135 Q C 0.550 176.596 176.000 0.077 0.000 0.976 135 Q CA 0.138 55.979 55.803 0.062 0.000 0.881 135 Q CB 0.455 29.218 28.738 0.043 0.000 1.235 135 Q HN 0.585 nan 8.270 nan 0.000 0.419 136 T N -0.406 114.211 114.554 0.104 0.000 3.609 136 T HA 0.169 4.519 4.350 -0.000 0.000 0.245 136 T C 0.377 175.129 174.700 0.087 0.000 0.980 136 T CA -0.139 62.048 62.100 0.145 0.000 0.940 136 T CB -0.543 68.454 68.868 0.215 0.000 1.105 136 T HN 0.390 nan 8.240 nan 0.000 0.627 137 L N 2.273 123.528 121.223 0.052 0.000 2.382 137 L HA 0.256 4.596 4.340 -0.000 0.000 0.259 137 L C 0.746 177.630 176.870 0.022 0.000 1.291 137 L CA -0.138 54.722 54.840 0.033 0.000 1.176 137 L CB -0.562 41.511 42.059 0.023 0.000 1.373 137 L HN 0.447 nan 8.230 nan 0.000 0.426 138 E N 0.000 120.217 120.200 0.029 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.407 56.400 0.012 0.000 0.976 138 E CB 0.000 29.713 29.700 0.022 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440