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 2x6g_1_C DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.577 177.584 -0.011 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 D N 1.646 122.039 120.400 -0.011 0.000 2.751 6 D HA -0.150 4.491 4.640 0.001 0.000 0.233 6 D C 0.593 176.886 176.300 -0.012 0.000 1.149 6 D CA 1.888 55.882 54.000 -0.010 0.000 0.682 6 D CB -1.819 38.977 40.800 -0.007 0.000 1.068 6 D HN 1.014 nan 8.370 nan 0.000 0.429 7 T N -1.854 112.690 114.554 -0.017 0.000 2.882 7 T HA 0.534 4.885 4.350 0.001 0.000 0.287 7 T C -1.528 173.160 174.700 -0.020 0.000 1.014 7 T CA -1.309 60.778 62.100 -0.021 0.000 1.049 7 T CB 1.614 70.464 68.868 -0.029 0.000 1.001 7 T HN -0.127 nan 8.240 nan 0.000 0.525 8 P HA 0.207 nan 4.420 nan 0.000 0.269 8 P C -0.271 177.013 177.300 -0.026 0.000 1.217 8 P CA -0.198 62.892 63.100 -0.015 0.000 0.783 8 P CB 0.241 31.934 31.700 -0.012 0.000 0.898 9 T N -1.804 112.738 114.554 -0.021 0.000 2.841 9 T HA 0.628 4.979 4.350 0.001 0.000 0.283 9 T C -0.341 174.338 174.700 -0.034 0.000 1.000 9 T CA -0.820 61.260 62.100 -0.035 0.000 0.977 9 T CB 1.013 69.863 68.868 -0.029 0.000 0.979 9 T HN 0.503 nan 8.240 nan 0.000 0.446 10 A N 2.799 125.586 122.820 -0.056 0.000 2.450 10 A HA 0.584 4.905 4.320 0.001 0.000 0.255 10 A C 0.320 177.861 177.584 -0.072 0.000 1.096 10 A CA -0.566 51.440 52.037 -0.053 0.000 0.778 10 A CB -0.632 18.326 19.000 -0.070 0.000 1.031 10 A HN 1.035 nan 8.150 nan 0.000 0.494 11 c N 1.277 119.824 118.600 -0.088 0.000 2.707 11 c HA 0.601 5.171 4.570 0.001 0.000 0.313 11 c C 0.005 173.911 174.090 -0.306 0.000 1.209 11 c CA -0.681 55.503 56.329 -0.241 0.000 1.635 11 c CB 1.069 43.356 42.510 -0.371 0.000 2.206 11 c HN 0.865 nan 8.230 nan 0.000 0.485 12 c N 1.903 120.258 118.600 -0.408 0.000 2.303 12 c HA 0.525 5.095 4.570 0.001 0.000 0.326 12 c C 0.469 174.188 174.090 -0.618 0.000 1.285 12 c CA -0.289 55.833 56.329 -0.346 0.000 1.675 12 c CB -0.870 41.551 42.510 -0.148 0.000 2.289 12 c HN 0.930 nan 8.230 nan 0.000 0.512 13 F N 1.353 121.182 119.950 -0.201 0.000 2.728 13 F HA 0.192 4.719 4.527 0.001 0.000 0.314 13 F C 1.386 177.002 175.800 -0.306 0.000 1.094 13 F CA 0.040 57.910 58.000 -0.216 0.000 1.217 13 F CB 0.146 39.077 39.000 -0.115 0.000 1.056 13 F HN 0.616 nan 8.300 nan 0.000 0.577 14 S N -1.492 114.074 115.700 -0.223 0.000 2.651 14 S HA 0.746 5.217 4.470 0.001 0.000 0.279 14 S C -1.552 172.835 174.600 -0.356 0.000 1.148 14 S CA -0.541 57.488 58.200 -0.286 0.000 0.837 14 S CB 2.130 65.298 63.200 -0.052 0.000 1.138 14 S HN -0.023 nan 8.310 nan 0.000 0.478 15 Y N 0.267 120.614 120.300 0.079 0.000 2.524 15 Y HA 0.525 5.075 4.550 0.001 0.000 0.347 15 Y C 0.445 176.418 175.900 0.121 0.000 1.005 15 Y CA -0.910 57.245 58.100 0.091 0.000 1.025 15 Y CB 1.545 40.050 38.460 0.076 0.000 1.275 15 Y HN 0.890 nan 8.280 nan 0.000 0.460 16 T N -1.309 113.447 114.554 0.337 0.000 2.934 16 T HA 0.123 4.474 4.350 0.001 0.000 0.306 16 T C 1.006 175.865 174.700 0.265 0.000 1.042 16 T CA 0.198 62.459 62.100 0.268 0.000 1.145 16 T CB 0.720 69.761 68.868 0.288 0.000 0.982 16 T HN 0.756 nan 8.240 nan 0.000 0.544 17 S N 2.038 117.845 115.700 0.178 0.000 2.456 17 S HA 0.082 4.553 4.470 0.001 0.000 0.224 17 S C 0.758 175.408 174.600 0.082 0.000 1.035 17 S CA -0.415 57.870 58.200 0.142 0.000 0.940 17 S CB -0.087 63.173 63.200 0.100 0.000 0.799 17 S HN 0.674 nan 8.310 nan 0.000 0.508 18 R N 2.390 122.915 120.500 0.043 0.000 2.298 18 R HA 0.287 4.628 4.340 0.001 0.000 0.310 18 R C -0.035 176.146 176.300 -0.199 0.000 1.068 18 R CA -0.256 55.805 56.100 -0.065 0.000 0.957 18 R CB 0.505 30.784 30.300 -0.036 0.000 1.003 18 R HN 0.457 nan 8.270 nan 0.000 0.454 19 Q N 4.000 123.503 119.800 -0.495 0.000 2.289 19 Q HA 0.068 4.409 4.340 0.001 0.000 0.273 19 Q C -0.527 175.083 176.000 -0.649 0.000 1.029 19 Q CA -0.138 55.009 55.803 -1.093 0.000 0.896 19 Q CB 0.564 28.442 28.738 -1.434 0.000 1.182 19 Q HN 0.517 nan 8.270 nan 0.000 0.385 20 I N 6.924 127.178 120.570 -0.527 0.000 2.556 20 I HA 0.134 4.305 4.170 0.001 0.000 0.284 20 I C -1.907 174.068 176.117 -0.237 0.000 1.114 20 I CA -2.161 59.031 61.300 -0.181 0.000 1.418 20 I CB 0.395 38.454 38.000 0.098 0.000 1.394 20 I HN 0.551 nan 8.210 nan 0.000 0.552 21 P HA -0.066 nan 4.420 nan 0.000 0.262 21 P C 0.231 177.251 177.300 -0.466 0.000 1.182 21 P CA 0.139 62.877 63.100 -0.602 0.000 0.761 21 P CB 0.562 31.522 31.700 -1.234 0.000 0.795 22 Q N 3.853 123.432 119.800 -0.368 0.000 2.119 22 Q HA -0.199 4.141 4.340 0.001 0.000 0.201 22 Q C 1.419 177.213 176.000 -0.343 0.000 0.972 22 Q CA 1.435 56.873 55.803 -0.607 0.000 0.847 22 Q CB -0.202 28.009 28.738 -0.878 0.000 0.903 22 Q HN 0.438 nan 8.270 nan 0.000 0.433 23 N N -0.022 118.557 118.700 -0.202 0.000 2.585 23 N HA -0.179 4.562 4.740 0.001 0.000 0.188 23 N C 1.071 176.716 175.510 0.224 0.000 1.102 23 N CA 1.061 54.106 53.050 -0.009 0.000 0.920 23 N CB -0.722 37.785 38.487 0.034 0.000 0.963 23 N HN 0.405 nan 8.380 nan 0.000 0.447 24 F N 0.379 120.284 119.950 -0.075 0.000 2.512 24 F HA 0.159 4.688 4.527 0.002 0.000 0.296 24 F C 0.532 176.325 175.800 -0.011 0.000 1.110 24 F CA -0.559 57.425 58.000 -0.027 0.000 1.446 24 F CB 0.286 39.285 39.000 -0.001 0.000 1.092 24 F HN -0.092 nan 8.300 nan 0.000 0.554 25 I N 1.220 121.865 120.570 0.125 0.000 2.436 25 I HA 0.018 4.189 4.170 0.001 0.000 0.289 25 I C 1.093 177.259 176.117 0.081 0.000 1.083 25 I CA -0.180 61.168 61.300 0.079 0.000 1.372 25 I CB 0.205 38.159 38.000 -0.076 0.000 1.408 25 I HN -0.019 nan 8.210 nan 0.000 0.516 26 A N 5.423 128.317 122.820 0.123 0.000 1.997 26 A HA 0.661 4.982 4.320 0.001 0.000 0.212 26 A C 0.963 178.603 177.584 0.094 0.000 1.178 26 A CA 0.924 53.018 52.037 0.095 0.000 0.698 26 A CB 0.224 19.281 19.000 0.095 0.000 0.842 26 A HN 0.787 nan 8.150 nan 0.000 0.458 27 A N -1.777 121.126 122.820 0.139 0.000 2.586 27 A HA 0.613 4.934 4.320 0.001 0.000 0.290 27 A C -1.211 176.454 177.584 0.134 0.000 1.086 27 A CA -0.215 51.845 52.037 0.038 0.000 0.665 27 A CB 0.302 19.234 19.000 -0.114 0.000 1.279 27 A HN 1.283 nan 8.150 nan 0.000 0.423 28 Y N -1.187 118.930 120.300 -0.304 0.000 2.553 28 Y HA 0.888 5.439 4.550 0.003 0.000 0.347 28 Y C -1.733 173.690 175.900 -0.795 0.000 1.019 28 Y CA -1.809 56.108 58.100 -0.305 0.000 1.032 28 Y CB 1.374 39.794 38.460 -0.066 0.000 1.284 28 Y HN 0.593 nan 8.280 nan 0.000 0.466 29 F N 0.766 120.601 119.950 -0.191 0.000 2.591 29 F HA 0.445 4.973 4.527 0.000 0.000 0.309 29 F C -0.572 175.179 175.800 -0.081 0.000 1.098 29 F CA -1.098 56.735 58.000 -0.279 0.000 0.937 29 F CB 2.285 41.185 39.000 -0.167 0.000 1.250 29 F HN 0.488 nan 8.300 nan 0.000 0.447 30 E N 1.349 121.615 120.200 0.110 0.000 2.259 30 E HA 0.305 4.655 4.350 0.001 0.000 0.281 30 E C -0.230 176.398 176.600 0.046 0.000 1.027 30 E CA -0.576 55.874 56.400 0.085 0.000 0.838 30 E CB 1.332 31.083 29.700 0.085 0.000 1.066 30 E HN 0.666 nan 8.360 nan 0.000 0.401 31 T N 0.302 114.863 114.554 0.011 0.000 2.856 31 T HA 0.042 4.393 4.350 0.001 0.000 0.306 31 T C 0.655 175.342 174.700 -0.022 0.000 1.062 31 T CA -0.852 61.237 62.100 -0.017 0.000 1.083 31 T CB 1.411 70.251 68.868 -0.046 0.000 0.984 31 T HN 0.302 nan 8.240 nan 0.000 0.542 32 S N 0.909 116.590 115.700 -0.032 0.000 2.558 32 S HA 0.057 4.528 4.470 0.001 0.000 0.291 32 S C 1.758 176.342 174.600 -0.028 0.000 1.306 32 S CA -0.128 58.056 58.200 -0.027 0.000 1.056 32 S CB -0.157 63.025 63.200 -0.030 0.000 0.836 32 S HN 1.007 nan 8.310 nan 0.000 0.504 33 S N 3.812 119.502 115.700 -0.018 0.000 2.440 33 S HA -0.195 4.275 4.470 0.001 0.000 0.240 33 S C 1.444 176.033 174.600 -0.017 0.000 1.014 33 S CA 1.263 59.454 58.200 -0.016 0.000 0.980 33 S CB -0.453 62.741 63.200 -0.009 0.000 0.775 33 S HN 0.872 nan 8.310 nan 0.000 0.499 34 Q N 0.057 119.846 119.800 -0.018 0.000 2.311 34 Q HA 0.133 4.474 4.340 0.001 0.000 0.203 34 Q C 0.706 176.696 176.000 -0.018 0.000 0.954 34 Q CA 0.244 56.039 55.803 -0.012 0.000 0.885 34 Q CB -0.326 28.407 28.738 -0.007 0.000 0.963 34 Q HN 0.559 nan 8.270 nan 0.000 0.471 35 c N 1.315 119.888 118.600 -0.044 0.000 2.727 35 c HA -0.023 4.548 4.570 0.001 0.000 0.401 35 c C 2.295 176.344 174.090 -0.068 0.000 1.294 35 c CA 0.238 56.516 56.329 -0.086 0.000 2.134 35 c CB 0.618 43.032 42.510 -0.161 0.000 2.724 35 c HN 0.557 nan 8.230 nan 0.000 0.677 36 S N 0.768 116.425 115.700 -0.072 0.000 2.428 36 S HA -0.014 4.457 4.470 0.001 0.000 0.230 36 S C 0.360 174.937 174.600 -0.038 0.000 1.014 36 S CA 0.842 59.037 58.200 -0.009 0.000 0.957 36 S CB -0.096 63.163 63.200 0.099 0.000 0.784 36 S HN 0.815 nan 8.310 nan 0.000 0.499 37 K N 1.644 121.973 120.400 -0.119 0.000 2.318 37 K HA 0.567 4.888 4.320 0.001 0.000 0.249 37 K C -3.152 173.426 176.600 -0.036 0.000 0.942 37 K CA -2.469 53.782 56.287 -0.061 0.000 0.808 37 K CB 1.285 33.737 32.500 -0.081 0.000 1.189 37 K HN 0.041 nan 8.250 nan 0.000 0.428 38 P HA 0.222 nan 4.420 nan 0.000 0.272 38 P C -0.577 176.757 177.300 0.056 0.000 1.230 38 P CA -0.360 62.746 63.100 0.010 0.000 0.788 38 P CB 0.644 32.339 31.700 -0.008 0.000 0.949 39 G N -0.828 107.973 108.800 0.001 0.000 2.716 39 G HA2 0.472 4.433 3.960 0.001 0.000 0.299 39 G HA3 0.472 4.433 3.960 0.001 0.000 0.299 39 G C -1.976 172.887 174.900 -0.062 0.000 1.450 39 G CA -0.348 44.767 45.100 0.025 0.000 0.968 39 G HN 0.381 nan 8.290 nan 0.000 0.566 40 V N 2.712 122.536 119.914 -0.150 0.000 2.495 40 V HA 0.528 4.649 4.120 0.001 0.000 0.298 40 V C -0.035 175.898 176.094 -0.269 0.000 1.031 40 V CA -0.662 61.488 62.300 -0.250 0.000 0.871 40 V CB 1.618 33.136 31.823 -0.508 0.000 0.988 40 V HN 0.643 nan 8.190 nan 0.000 0.432 41 I N 5.134 125.621 120.570 -0.137 0.000 2.321 41 I HA 0.418 4.589 4.170 0.001 0.000 0.291 41 I C -0.842 175.261 176.117 -0.023 0.000 0.998 41 I CA -0.216 61.072 61.300 -0.021 0.000 1.227 41 I CB 1.147 39.219 38.000 0.120 0.000 1.368 41 I HN 0.400 nan 8.210 nan 0.000 0.466 42 F N 6.381 126.482 119.950 0.251 0.000 2.404 42 F HA 0.408 4.936 4.527 0.001 0.000 0.339 42 F C -0.030 175.927 175.800 0.261 0.000 1.105 42 F CA -0.708 57.449 58.000 0.263 0.000 1.087 42 F CB 1.198 40.364 39.000 0.276 0.000 1.143 42 F HN 0.242 nan 8.300 nan 0.000 0.491 43 L N 3.612 125.111 121.223 0.460 0.000 2.272 43 L HA 0.487 4.828 4.340 0.001 0.000 0.289 43 L C 0.356 177.390 176.870 0.273 0.000 1.032 43 L CA -0.155 54.890 54.840 0.342 0.000 0.810 43 L CB 1.023 43.297 42.059 0.358 0.000 1.205 43 L HN 0.790 nan 8.230 nan 0.000 0.422 44 T N 0.493 115.181 114.554 0.222 0.000 2.847 44 T HA 0.285 4.636 4.350 0.001 0.000 0.279 44 T C 1.069 175.833 174.700 0.107 0.000 0.984 44 T CA -0.493 61.710 62.100 0.172 0.000 0.988 44 T CB 0.864 69.824 68.868 0.153 0.000 1.040 44 T HN 0.649 nan 8.240 nan 0.000 0.528 45 K N -0.250 120.188 120.400 0.063 0.000 2.211 45 K HA -0.032 4.289 4.320 0.001 0.000 0.204 45 K C 2.072 178.675 176.600 0.005 0.000 1.047 45 K CA 0.956 57.258 56.287 0.026 0.000 0.935 45 K CB -0.097 32.399 32.500 -0.006 0.000 0.728 45 K HN 0.347 nan 8.250 nan 0.000 0.452 46 R N 0.099 120.591 120.500 -0.013 0.000 2.356 46 R HA 0.122 4.462 4.340 0.001 0.000 0.234 46 R C -0.174 176.140 176.300 0.024 0.000 0.929 46 R CA 0.227 56.320 56.100 -0.012 0.000 1.084 46 R CB 0.080 30.353 30.300 -0.045 0.000 1.105 46 R HN -0.008 nan 8.270 nan 0.000 0.515 47 S N -0.559 115.173 115.700 0.053 0.000 3.593 47 S HA -0.165 4.306 4.470 0.001 0.000 0.301 47 S C -0.234 174.416 174.600 0.084 0.000 1.209 47 S CA 0.481 58.725 58.200 0.074 0.000 0.878 47 S CB -0.949 62.283 63.200 0.053 0.000 1.000 47 S HN 0.445 nan 8.310 nan 0.000 0.578 48 R N 1.224 121.781 120.500 0.096 0.000 2.340 48 R HA 0.275 4.616 4.340 0.001 0.000 0.300 48 R C 0.306 176.698 176.300 0.154 0.000 1.069 48 R CA 0.012 56.178 56.100 0.110 0.000 0.984 48 R CB 0.460 30.826 30.300 0.109 0.000 1.003 48 R HN 0.457 nan 8.270 nan 0.000 0.459 49 Q N 1.807 121.691 119.800 0.140 0.000 2.257 49 Q HA 0.426 4.766 4.340 0.001 0.000 0.255 49 Q C -0.939 175.166 176.000 0.176 0.000 0.920 49 Q CA -0.644 55.258 55.803 0.164 0.000 0.927 49 Q CB 2.374 31.179 28.738 0.111 0.000 1.229 49 Q HN 0.233 nan 8.270 nan 0.000 0.433 50 V N 2.092 122.144 119.914 0.230 0.000 2.524 50 V HA 0.159 4.280 4.120 0.001 0.000 0.297 50 V C -0.430 175.813 176.094 0.248 0.000 1.035 50 V CA -0.930 61.520 62.300 0.250 0.000 0.867 50 V CB 1.797 33.815 31.823 0.325 0.000 1.004 50 V HN 0.958 nan 8.190 nan 0.000 0.426 51 c N 4.745 123.469 118.600 0.207 0.000 2.648 51 c HA 0.659 5.230 4.570 0.001 0.000 0.419 51 c C 0.925 175.198 174.090 0.306 0.000 1.352 51 c CA 0.113 56.572 56.329 0.215 0.000 1.816 51 c CB -0.489 42.131 42.510 0.184 0.000 2.598 51 c HN 1.006 nan 8.230 nan 0.000 0.598 52 A N 3.093 126.016 122.820 0.171 0.000 2.435 52 A HA 0.595 4.915 4.320 0.001 0.000 0.304 52 A C -0.806 176.536 177.584 -0.403 0.000 1.064 52 A CA -0.409 51.630 52.037 0.004 0.000 0.727 52 A CB 0.913 19.881 19.000 -0.053 0.000 1.284 52 A HN 0.779 nan 8.150 nan 0.000 0.415 53 D N 2.338 122.255 120.400 -0.805 0.000 2.325 53 D HA 0.358 4.999 4.640 0.001 0.000 0.251 53 D C -1.793 174.130 176.300 -0.629 0.000 1.196 53 D CA -1.789 51.524 54.000 -1.146 0.000 0.866 53 D CB 1.251 41.378 40.800 -1.121 0.000 1.101 53 D HN 0.106 nan 8.370 nan 0.000 0.476 54 P HA -0.064 nan 4.420 nan 0.000 0.234 54 P C 0.909 178.036 177.300 -0.288 0.000 1.167 54 P CA 0.619 63.509 63.100 -0.350 0.000 0.763 54 P CB 0.083 31.640 31.700 -0.238 0.000 0.835 55 S N -2.129 113.405 115.700 -0.276 0.000 2.562 55 S HA 0.018 4.489 4.470 0.001 0.000 0.221 55 S C 0.762 175.250 174.600 -0.187 0.000 0.975 55 S CA -0.000 58.088 58.200 -0.187 0.000 0.918 55 S CB -0.671 62.447 63.200 -0.136 0.000 0.772 55 S HN 0.089 nan 8.310 nan 0.000 0.531 56 E N 1.568 121.599 120.200 -0.281 0.000 2.259 56 E HA 0.228 4.579 4.350 0.001 0.000 0.281 56 E C 0.976 177.403 176.600 -0.287 0.000 1.037 56 E CA -0.230 56.012 56.400 -0.264 0.000 0.854 56 E CB 1.006 30.468 29.700 -0.397 0.000 1.051 56 E HN 0.349 nan 8.360 nan 0.000 0.409 57 E N 6.031 126.168 120.200 -0.105 0.000 2.065 57 E HA -0.250 4.100 4.350 0.001 0.000 0.201 57 E C 1.441 178.000 176.600 -0.068 0.000 1.016 57 E CA 2.370 58.734 56.400 -0.060 0.000 0.818 57 E CB -0.245 29.467 29.700 0.020 0.000 0.749 57 E HN 0.819 nan 8.360 nan 0.000 0.453 58 W N 0.352 121.560 121.300 -0.154 0.000 2.342 58 W HA -0.137 4.524 4.660 0.001 0.000 0.297 58 W C 1.639 177.922 176.519 -0.393 0.000 1.213 58 W CA 1.109 58.290 57.345 -0.273 0.000 1.251 58 W CB -1.060 28.188 29.460 -0.353 0.000 1.136 58 W HN 0.002 nan 8.180 nan 0.000 0.526 59 V N 2.238 121.481 119.914 -1.119 0.000 2.358 59 V HA -0.319 3.802 4.120 0.001 0.000 0.246 59 V C 2.772 178.660 176.094 -0.344 0.000 1.047 59 V CA 2.561 64.314 62.300 -0.912 0.000 1.035 59 V CB -1.040 30.203 31.823 -0.967 0.000 0.658 59 V HN 0.179 nan 8.190 nan 0.000 0.452 60 Q N -0.574 119.045 119.800 -0.300 0.000 2.170 60 Q HA -0.177 4.164 4.340 0.001 0.000 0.203 60 Q C 2.319 178.266 176.000 -0.088 0.000 0.976 60 Q CA 1.088 56.784 55.803 -0.179 0.000 0.858 60 Q CB -0.132 28.518 28.738 -0.147 0.000 0.907 60 Q HN 0.400 nan 8.270 nan 0.000 0.433 61 K N -0.055 120.329 120.400 -0.027 0.000 2.116 61 K HA -0.058 4.262 4.320 0.001 0.000 0.203 61 K C 1.814 178.530 176.600 0.192 0.000 1.052 61 K CA 1.193 57.528 56.287 0.080 0.000 0.952 61 K CB -0.222 32.353 32.500 0.126 0.000 0.729 61 K HN 0.430 nan 8.250 nan 0.000 0.446 62 Y N 0.491 120.776 120.300 -0.025 0.000 2.181 62 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 62 Y C 2.375 178.234 175.900 -0.068 0.000 1.146 62 Y CA 0.264 58.337 58.100 -0.045 0.000 1.164 62 Y CB -0.062 38.316 38.460 -0.137 0.000 0.982 62 Y HN -0.238 nan 8.280 nan 0.000 0.515 63 V N -0.831 119.091 119.914 0.014 0.000 2.255 63 V HA -0.344 3.777 4.120 0.001 0.000 0.247 63 V C 2.456 178.423 176.094 -0.212 0.000 1.051 63 V CA 2.092 64.161 62.300 -0.385 0.000 1.018 63 V CB -0.908 30.555 31.823 -0.599 0.000 0.641 63 V HN 0.355 nan 8.190 nan 0.000 0.445 64 S N -0.416 115.221 115.700 -0.105 0.000 2.353 64 S HA -0.273 4.198 4.470 0.001 0.000 0.222 64 S C 1.810 176.403 174.600 -0.012 0.000 1.035 64 S CA 2.060 60.234 58.200 -0.044 0.000 1.025 64 S CB -0.558 62.627 63.200 -0.025 0.000 0.902 64 S HN 0.659 nan 8.310 nan 0.000 0.440 65 D N 1.080 121.481 120.400 0.002 0.000 2.133 65 D HA -0.083 4.558 4.640 0.001 0.000 0.195 65 D C 1.967 178.265 176.300 -0.002 0.000 0.997 65 D CA 0.930 54.926 54.000 -0.005 0.000 0.840 65 D CB -0.473 40.312 40.800 -0.026 0.000 0.947 65 D HN 0.379 nan 8.370 nan 0.000 0.452 66 L N 0.843 122.074 121.223 0.013 0.000 1.970 66 L HA -0.176 4.164 4.340 0.001 0.000 0.212 66 L C 2.482 179.393 176.870 0.068 0.000 1.071 66 L CA 1.174 56.048 54.840 0.056 0.000 0.751 66 L CB -0.324 41.819 42.059 0.141 0.000 0.889 66 L HN -0.030 nan 8.230 nan 0.000 0.432 67 E N 0.148 120.394 120.200 0.077 0.000 2.077 67 E HA -0.181 4.170 4.350 0.001 0.000 0.193 67 E C 2.200 178.825 176.600 0.041 0.000 0.989 67 E CA 1.202 57.649 56.400 0.079 0.000 0.800 67 E CB -0.208 29.540 29.700 0.080 0.000 0.746 67 E HN 0.507 nan 8.360 nan 0.000 0.452 68 L N 0.980 122.217 121.223 0.024 0.000 2.554 68 L HA 0.018 4.359 4.340 0.001 0.000 0.226 68 L C 1.205 178.081 176.870 0.010 0.000 1.137 68 L CA -0.156 54.693 54.840 0.014 0.000 0.863 68 L CB -0.051 42.012 42.059 0.007 0.000 0.985 68 L HN -0.130 nan 8.230 nan 0.000 0.451 69 S N 0.000 115.708 115.700 0.013 0.000 0.000 69 S HA 0.000 4.471 4.470 0.001 0.000 0.000 69 S CA 0.000 58.205 58.200 0.008 0.000 0.000 69 S CB 0.000 63.204 63.200 0.007 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000