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 1r4q_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.684 174.700 -0.026 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 2 P HA 0.264 nan 4.420 nan 0.000 0.266 2 P C -0.499 176.772 177.300 -0.049 0.000 1.195 2 P CA -0.207 62.873 63.100 -0.033 0.000 0.768 2 P CB 0.381 32.066 31.700 -0.026 0.000 0.838 3 D N 0.798 121.166 120.400 -0.053 0.000 2.390 3 D HA 0.013 4.656 4.640 0.006 0.000 0.249 3 D C 0.844 177.099 176.300 -0.076 0.000 1.144 3 D CA -0.081 53.876 54.000 -0.072 0.000 0.880 3 D CB 0.422 41.183 40.800 -0.065 0.000 1.182 3 D HN 0.343 nan 8.370 nan 0.000 0.451 4 c N 2.942 121.480 118.600 -0.103 0.000 2.563 4 c HA 0.463 5.036 4.570 0.006 0.000 0.346 4 c C 0.251 174.276 174.090 -0.108 0.000 1.334 4 c CA 0.088 56.356 56.329 -0.101 0.000 1.938 4 c CB 0.298 42.734 42.510 -0.124 0.000 2.445 4 c HN 0.445 nan 8.230 nan 0.000 0.541 5 V N 0.579 120.410 119.914 -0.138 0.000 3.098 5 V HA 0.535 4.658 4.120 0.006 0.000 0.294 5 V C -1.386 174.621 176.094 -0.145 0.000 1.351 5 V CA 0.076 62.298 62.300 -0.130 0.000 0.999 5 V CB 1.950 33.689 31.823 -0.139 0.000 1.104 5 V HN 0.346 nan 8.190 nan 0.000 0.438 6 T N 4.123 118.608 114.554 -0.114 0.000 2.886 6 T HA 0.966 5.320 4.350 0.006 0.000 0.292 6 T C -0.119 174.529 174.700 -0.088 0.000 1.012 6 T CA 0.227 62.262 62.100 -0.108 0.000 0.982 6 T CB 1.394 70.211 68.868 -0.085 0.000 1.018 6 T HN 1.757 nan 8.240 nan 0.000 0.451 7 G N 2.058 110.807 108.800 -0.085 0.000 2.333 7 G HA2 0.329 4.293 3.960 0.006 0.000 0.288 7 G HA3 0.329 4.293 3.960 0.006 0.000 0.288 7 G C -1.882 172.988 174.900 -0.050 0.000 1.286 7 G CA -0.864 44.200 45.100 -0.060 0.000 0.865 7 G HN 0.588 nan 8.290 nan 0.000 0.506 8 K N -0.157 120.224 120.400 -0.033 0.000 2.118 8 K HA 0.543 4.867 4.320 0.006 0.000 0.264 8 K C -0.135 176.450 176.600 -0.025 0.000 1.000 8 K CA -0.558 55.721 56.287 -0.013 0.000 0.929 8 K CB 2.278 34.778 32.500 0.000 0.000 1.021 8 K HN 0.258 nan 8.250 nan 0.000 0.463 9 V N 2.927 122.840 119.914 -0.002 0.000 2.439 9 V HA -0.022 4.102 4.120 0.006 0.000 0.271 9 V C 1.667 177.749 176.094 -0.019 0.000 1.040 9 V CA 0.331 62.620 62.300 -0.018 0.000 1.002 9 V CB 0.750 32.596 31.823 0.039 0.000 1.000 9 V HN 0.847 nan 8.190 nan 0.000 0.477 10 E N 4.244 124.395 120.200 -0.081 0.000 2.051 10 E HA -0.031 4.322 4.350 0.006 0.000 0.189 10 E C -0.097 176.542 176.600 0.065 0.000 0.979 10 E CA 0.982 57.361 56.400 -0.036 0.000 0.803 10 E CB 0.351 29.995 29.700 -0.093 0.000 0.761 10 E HN 0.813 nan 8.360 nan 0.000 0.451 11 Y N -1.872 118.432 120.300 0.006 0.000 2.641 11 Y HA 0.450 5.002 4.550 0.002 0.000 0.333 11 Y C -1.072 174.810 175.900 -0.031 0.000 1.174 11 Y CA -1.164 56.935 58.100 -0.001 0.000 1.057 11 Y CB 0.708 39.164 38.460 -0.008 0.000 1.322 11 Y HN -0.115 nan 8.280 nan 0.000 0.457 12 T N 0.111 114.780 114.554 0.192 0.000 2.924 12 T HA 0.732 5.086 4.350 0.006 0.000 0.291 12 T C -1.271 173.394 174.700 -0.059 0.000 1.045 12 T CA -0.965 61.089 62.100 -0.077 0.000 1.015 12 T CB 2.485 71.262 68.868 -0.151 0.000 1.103 12 T HN 0.957 nan 8.240 nan 0.000 0.496 13 K N 0.719 120.912 120.400 -0.345 0.000 2.498 13 K HA 0.393 4.717 4.320 0.006 0.000 0.254 13 K C -2.112 174.345 176.600 -0.239 0.000 0.933 13 K CA -0.919 55.278 56.287 -0.150 0.000 0.806 13 K CB 2.379 34.880 32.500 0.001 0.000 1.301 13 K HN 0.777 nan 8.250 nan 0.000 0.432 14 Y N 4.280 124.539 120.300 -0.068 0.000 2.385 14 Y HA 0.314 4.868 4.550 0.007 0.000 0.341 14 Y C -0.450 175.465 175.900 0.025 0.000 0.965 14 Y CA -0.479 57.666 58.100 0.075 0.000 1.180 14 Y CB 0.661 39.206 38.460 0.141 0.000 1.139 14 Y HN 0.550 nan 8.280 nan 0.000 0.502 15 N N 3.813 122.368 118.700 -0.242 0.000 2.483 15 N HA -0.026 4.718 4.740 0.006 0.000 0.269 15 N C 0.474 175.929 175.510 -0.092 0.000 1.209 15 N CA -0.017 52.956 53.050 -0.129 0.000 0.969 15 N CB 1.035 39.424 38.487 -0.163 0.000 1.173 15 N HN 0.817 nan 8.380 nan 0.000 0.475 16 D N -0.150 120.248 120.400 -0.004 0.000 2.354 16 D HA -0.158 4.485 4.640 0.006 0.000 0.216 16 D C 0.012 176.328 176.300 0.027 0.000 0.970 16 D CA 0.989 55.016 54.000 0.044 0.000 0.905 16 D CB 0.040 40.855 40.800 0.025 0.000 0.903 16 D HN 0.542 nan 8.370 nan 0.000 0.508 17 D N -1.342 119.036 120.400 -0.037 0.000 2.525 17 D HA 0.058 4.702 4.640 0.006 0.000 0.229 17 D C -0.071 176.235 176.300 0.009 0.000 1.202 17 D CA -0.245 53.752 54.000 -0.005 0.000 0.828 17 D CB -0.155 40.618 40.800 -0.045 0.000 1.008 17 D HN 0.017 nan 8.370 nan 0.000 0.493 18 D N -0.394 119.952 120.400 -0.089 0.000 3.059 18 D HA -0.180 4.464 4.640 0.006 0.000 0.213 18 D C 0.096 176.256 176.300 -0.233 0.000 1.144 18 D CA 1.594 55.460 54.000 -0.224 0.000 0.975 18 D CB -2.054 38.832 40.800 0.142 0.000 1.125 18 D HN 0.578 nan 8.370 nan 0.000 0.412 19 T N -2.108 112.350 114.554 -0.159 0.000 2.874 19 T HA 0.530 4.883 4.350 0.006 0.000 0.281 19 T C -0.071 174.607 174.700 -0.038 0.000 0.994 19 T CA -0.772 61.332 62.100 0.007 0.000 1.015 19 T CB 1.706 70.573 68.868 -0.001 0.000 1.028 19 T HN 0.038 nan 8.240 nan 0.000 0.523 20 F N 0.898 120.813 119.950 -0.059 0.000 2.449 20 F HA 0.477 5.004 4.527 0.000 0.000 0.342 20 F C 0.134 175.997 175.800 0.105 0.000 1.127 20 F CA -0.581 57.394 58.000 -0.041 0.000 0.975 20 F CB 1.529 40.526 39.000 -0.005 0.000 1.146 20 F HN 0.667 nan 8.300 nan 0.000 0.444 21 T N 5.311 119.740 114.554 -0.208 0.000 2.882 21 T HA 0.538 4.892 4.350 0.006 0.000 0.287 21 T C -1.006 173.592 174.700 -0.171 0.000 0.992 21 T CA -0.349 61.725 62.100 -0.044 0.000 1.076 21 T CB 1.447 70.328 68.868 0.022 0.000 0.961 21 T HN 0.387 nan 8.240 nan 0.000 0.490 22 V N 3.323 123.240 119.914 0.006 0.000 2.656 22 V HA 0.635 4.758 4.120 0.006 0.000 0.307 22 V C -0.700 175.279 176.094 -0.192 0.000 1.051 22 V CA -0.870 61.393 62.300 -0.062 0.000 0.893 22 V CB 2.126 34.017 31.823 0.114 0.000 0.999 22 V HN 0.749 nan 8.190 nan 0.000 0.426 23 K N 4.696 124.846 120.400 -0.417 0.000 2.389 23 K HA 0.669 4.992 4.320 0.006 0.000 0.261 23 K C -1.692 174.716 176.600 -0.319 0.000 1.014 23 K CA -0.227 55.763 56.287 -0.495 0.000 0.920 23 K CB 1.433 33.255 32.500 -1.130 0.000 1.149 23 K HN 0.386 nan 8.250 nan 0.000 0.444 24 V N 4.738 124.522 119.914 -0.215 0.000 2.487 24 V HA 0.692 4.816 4.120 0.006 0.000 0.298 24 V C 0.786 176.801 176.094 -0.132 0.000 1.028 24 V CA 0.289 62.490 62.300 -0.165 0.000 0.860 24 V CB 0.827 32.541 31.823 -0.182 0.000 0.991 24 V HN 1.054 nan 8.190 nan 0.000 0.427 25 G N 4.774 113.515 108.800 -0.099 0.000 2.556 25 G HA2 -0.275 3.689 3.960 0.006 0.000 0.283 25 G HA3 -0.275 3.689 3.960 0.006 0.000 0.283 25 G C 0.513 175.376 174.900 -0.061 0.000 1.177 25 G CA 0.550 45.606 45.100 -0.073 0.000 0.978 25 G HN 0.940 nan 8.290 nan 0.000 0.554 26 D N 0.848 121.218 120.400 -0.049 0.000 2.363 26 D HA 0.152 4.796 4.640 0.006 0.000 0.214 26 D C 0.439 176.722 176.300 -0.028 0.000 1.093 26 D CA 0.357 54.340 54.000 -0.028 0.000 0.837 26 D CB 0.287 41.078 40.800 -0.014 0.000 0.948 26 D HN 0.475 nan 8.370 nan 0.000 0.507 27 K N 0.906 121.273 120.400 -0.055 0.000 2.208 27 K HA 0.376 4.700 4.320 0.006 0.000 0.247 27 K C -0.674 175.884 176.600 -0.070 0.000 0.953 27 K CA -0.644 55.613 56.287 -0.050 0.000 0.837 27 K CB 2.526 34.987 32.500 -0.066 0.000 1.131 27 K HN 0.011 nan 8.250 nan 0.000 0.431 28 E N 3.083 123.266 120.200 -0.028 0.000 2.207 28 E HA 0.289 4.643 4.350 0.006 0.000 0.250 28 E C -1.282 175.346 176.600 0.046 0.000 0.890 28 E CA -0.360 56.033 56.400 -0.011 0.000 0.749 28 E CB 0.513 30.238 29.700 0.041 0.000 1.193 28 E HN 0.386 nan 8.360 nan 0.000 0.423 29 L N 4.351 125.607 121.223 0.055 0.000 2.322 29 L HA 0.663 5.007 4.340 0.006 0.000 0.269 29 L C -0.428 176.642 176.870 0.333 0.000 1.012 29 L CA -1.253 53.677 54.840 0.150 0.000 0.815 29 L CB 1.047 43.148 42.059 0.070 0.000 1.295 29 L HN 0.509 nan 8.230 nan 0.000 0.438 30 F N -1.002 119.077 119.950 0.216 0.000 2.603 30 F HA 0.864 5.393 4.527 0.005 0.000 0.317 30 F C -0.490 175.159 175.800 -0.252 0.000 1.066 30 F CA -0.687 57.337 58.000 0.040 0.000 0.941 30 F CB 1.952 40.952 39.000 -0.001 0.000 1.291 30 F HN 0.376 nan 8.300 nan 0.000 0.472 31 T N 0.774 115.210 114.554 -0.197 0.000 2.896 31 T HA 0.392 4.746 4.350 0.006 0.000 0.297 31 T C -0.560 174.212 174.700 0.120 0.000 1.108 31 T CA -0.623 61.212 62.100 -0.442 0.000 1.004 31 T CB 1.220 69.542 68.868 -0.910 0.000 1.159 31 T HN 0.890 nan 8.240 nan 0.000 0.499 32 N N 1.664 120.423 118.700 0.097 0.000 2.238 32 N HA 0.099 4.842 4.740 0.006 0.000 0.235 32 N C -0.310 175.306 175.510 0.176 0.000 1.209 32 N CA -0.540 52.646 53.050 0.226 0.000 0.879 32 N CB 0.400 39.001 38.487 0.189 0.000 1.136 32 N HN 0.295 nan 8.380 nan 0.000 0.517 33 R N 0.858 121.414 120.500 0.092 0.000 2.248 33 R HA 0.071 4.415 4.340 0.006 0.000 0.337 33 R C 0.223 176.666 176.300 0.238 0.000 1.085 33 R CA -0.469 55.682 56.100 0.085 0.000 0.934 33 R CB 0.103 30.413 30.300 0.017 0.000 1.034 33 R HN 0.223 nan 8.270 nan 0.000 0.465 34 W N 1.987 123.270 121.300 -0.029 0.000 2.392 34 W HA -0.097 4.569 4.660 0.011 0.000 0.279 34 W C 1.399 177.886 176.519 -0.054 0.000 1.225 34 W CA 0.244 57.568 57.345 -0.034 0.000 1.233 34 W CB -0.434 29.020 29.460 -0.009 0.000 1.122 34 W HN 0.523 nan 8.180 nan 0.000 0.561 35 N N 0.199 119.006 118.700 0.177 0.000 2.166 35 N HA -0.134 4.610 4.740 0.006 0.000 0.186 35 N C 1.814 177.348 175.510 0.041 0.000 1.019 35 N CA 1.301 54.403 53.050 0.087 0.000 0.856 35 N CB -0.919 37.613 38.487 0.075 0.000 0.993 35 N HN 0.222 nan 8.380 nan 0.000 0.426 36 L N 1.250 122.508 121.223 0.058 0.000 2.275 36 L HA -0.118 4.225 4.340 0.006 0.000 0.215 36 L C 2.361 179.207 176.870 -0.040 0.000 1.119 36 L CA 0.659 55.546 54.840 0.078 0.000 0.790 36 L CB -0.325 41.822 42.059 0.147 0.000 0.919 36 L HN 0.186 nan 8.230 nan 0.000 0.443 37 Q N -0.049 119.605 119.800 -0.243 0.000 2.014 37 Q HA -0.257 4.087 4.340 0.006 0.000 0.207 37 Q C 2.408 178.120 176.000 -0.479 0.000 0.993 37 Q CA 2.369 57.728 55.803 -0.739 0.000 0.850 37 Q CB -0.254 28.004 28.738 -0.800 0.000 0.916 37 Q HN 0.602 nan 8.270 nan 0.000 0.417 38 S N -0.023 115.531 115.700 -0.242 0.000 2.461 38 S HA -0.014 4.459 4.470 0.006 0.000 0.228 38 S C 1.906 176.459 174.600 -0.080 0.000 1.005 38 S CA 0.408 58.526 58.200 -0.136 0.000 0.942 38 S CB -0.250 62.891 63.200 -0.099 0.000 0.776 38 S HN 0.248 nan 8.310 nan 0.000 0.514 39 L N 0.555 121.735 121.223 -0.072 0.000 2.072 39 L HA 0.069 4.413 4.340 0.006 0.000 0.205 39 L C 2.557 179.424 176.870 -0.004 0.000 1.079 39 L CA 1.041 55.814 54.840 -0.113 0.000 0.752 39 L CB -0.571 41.407 42.059 -0.135 0.000 0.906 39 L HN 0.300 nan 8.230 nan 0.000 0.436 40 L N -0.648 120.678 121.223 0.170 0.000 2.141 40 L HA -0.200 4.144 4.340 0.006 0.000 0.209 40 L C 2.508 179.539 176.870 0.268 0.000 1.094 40 L CA 0.640 55.679 54.840 0.333 0.000 0.763 40 L CB -0.315 42.031 42.059 0.478 0.000 0.908 40 L HN 0.251 nan 8.230 nan 0.000 0.437 41 L N -0.985 120.361 121.223 0.205 0.000 2.093 41 L HA -0.134 4.210 4.340 0.006 0.000 0.208 41 L C 2.560 179.496 176.870 0.111 0.000 1.085 41 L CA 1.511 56.469 54.840 0.197 0.000 0.755 41 L CB -0.281 41.879 42.059 0.169 0.000 0.904 41 L HN 0.037 nan 8.230 nan 0.000 0.435 42 S N -0.522 115.209 115.700 0.051 0.000 2.382 42 S HA -0.116 4.358 4.470 0.006 0.000 0.228 42 S C 2.063 176.682 174.600 0.032 0.000 1.027 42 S CA 1.036 59.244 58.200 0.014 0.000 0.991 42 S CB -0.394 62.778 63.200 -0.047 0.000 0.823 42 S HN 0.664 nan 8.310 nan 0.000 0.469 43 A N 0.915 123.775 122.820 0.066 0.000 1.930 43 A HA -0.150 4.174 4.320 0.006 0.000 0.217 43 A C 2.048 179.703 177.584 0.119 0.000 1.175 43 A CA 1.566 53.678 52.037 0.125 0.000 0.627 43 A CB -0.616 18.562 19.000 0.296 0.000 0.815 43 A HN 0.575 nan 8.150 nan 0.000 0.443 44 Q N -0.384 119.493 119.800 0.128 0.000 2.050 44 Q HA -0.159 4.185 4.340 0.006 0.000 0.202 44 Q C 1.927 177.975 176.000 0.080 0.000 0.980 44 Q CA 1.829 57.697 55.803 0.108 0.000 0.840 44 Q CB -0.243 28.574 28.738 0.131 0.000 0.898 44 Q HN 0.680 nan 8.270 nan 0.000 0.424 45 I N 0.566 121.178 120.570 0.071 0.000 2.226 45 I HA -0.236 3.938 4.170 0.006 0.000 0.245 45 I C 2.295 178.436 176.117 0.041 0.000 1.100 45 I CA 1.691 63.022 61.300 0.052 0.000 1.374 45 I CB -0.261 37.764 38.000 0.041 0.000 1.057 45 I HN 0.354 nan 8.210 nan 0.000 0.413 46 T N -1.665 112.911 114.554 0.038 0.000 3.194 46 T HA 0.244 4.598 4.350 0.006 0.000 0.251 46 T C 1.476 176.198 174.700 0.037 0.000 1.132 46 T CA 0.299 62.417 62.100 0.031 0.000 1.028 46 T CB -0.171 68.710 68.868 0.021 0.000 0.976 46 T HN 0.563 nan 8.240 nan 0.000 0.535 47 G N 1.614 110.441 108.800 0.045 0.000 2.179 47 G HA2 -0.283 3.681 3.960 0.006 0.000 0.257 47 G HA3 -0.283 3.681 3.960 0.006 0.000 0.257 47 G C 0.084 175.013 174.900 0.048 0.000 1.010 47 G CA 0.391 45.517 45.100 0.042 0.000 0.736 47 G HN 0.605 nan 8.290 nan 0.000 0.513 48 M N 0.245 119.886 119.600 0.069 0.000 2.207 48 M HA 0.303 4.787 4.480 0.006 0.000 0.311 48 M C 0.695 177.037 176.300 0.071 0.000 1.127 48 M CA 0.735 56.087 55.300 0.086 0.000 1.181 48 M CB 0.398 33.088 32.600 0.150 0.000 1.409 48 M HN 0.105 nan 8.290 nan 0.000 0.461 49 T N 2.065 116.652 114.554 0.055 0.000 2.771 49 T HA 0.519 4.873 4.350 0.006 0.000 0.281 49 T C -0.423 174.271 174.700 -0.011 0.000 0.982 49 T CA -0.796 61.312 62.100 0.012 0.000 0.978 49 T CB 0.781 69.648 68.868 -0.001 0.000 0.930 49 T HN 0.533 nan 8.240 nan 0.000 0.447 50 V N 1.398 121.273 119.914 -0.065 0.000 2.881 50 V HA 0.902 5.026 4.120 0.006 0.000 0.316 50 V C -0.322 175.650 176.094 -0.204 0.000 1.070 50 V CA -0.624 61.569 62.300 -0.178 0.000 0.976 50 V CB 2.109 33.788 31.823 -0.239 0.000 1.038 50 V HN 0.753 nan 8.190 nan 0.000 0.446 51 T N 4.476 118.870 114.554 -0.266 0.000 2.841 51 T HA 0.626 4.979 4.350 0.006 0.000 0.285 51 T C -0.435 174.089 174.700 -0.294 0.000 0.991 51 T CA -0.113 61.850 62.100 -0.227 0.000 0.966 51 T CB 0.929 69.699 68.868 -0.164 0.000 0.962 51 T HN 0.659 nan 8.240 nan 0.000 0.438 52 I N 3.654 124.035 120.570 -0.315 0.000 2.339 52 I HA 0.391 4.565 4.170 0.006 0.000 0.290 52 I C 0.183 176.140 176.117 -0.266 0.000 0.994 52 I CA -0.781 60.275 61.300 -0.407 0.000 1.191 52 I CB 1.335 38.948 38.000 -0.645 0.000 1.343 52 I HN 0.319 nan 8.210 nan 0.000 0.458 53 K N 4.252 124.537 120.400 -0.192 0.000 2.206 53 K HA 0.702 5.026 4.320 0.006 0.000 0.264 53 K C -0.437 176.121 176.600 -0.070 0.000 0.967 53 K CA -0.501 55.720 56.287 -0.110 0.000 0.844 53 K CB 2.174 34.630 32.500 -0.073 0.000 1.099 53 K HN 0.611 nan 8.250 nan 0.000 0.441 54 T N 0.446 114.962 114.554 -0.063 0.000 2.927 54 T HA 0.119 4.473 4.350 0.006 0.000 0.350 54 T C -0.552 174.123 174.700 -0.043 0.000 1.746 54 T CA -0.739 61.335 62.100 -0.042 0.000 1.081 54 T CB 0.766 69.607 68.868 -0.045 0.000 1.551 54 T HN 0.574 nan 8.240 nan 0.000 0.489 55 N N 1.302 119.986 118.700 -0.026 0.000 2.446 55 N HA 0.131 4.874 4.740 0.006 0.000 0.179 55 N C 0.979 176.492 175.510 0.005 0.000 1.054 55 N CA 0.709 53.755 53.050 -0.007 0.000 0.905 55 N CB 0.136 38.627 38.487 0.007 0.000 0.973 55 N HN 0.714 nan 8.380 nan 0.000 0.448 56 A N 0.777 123.576 122.820 -0.036 0.000 3.118 56 A HA 0.142 4.466 4.320 0.006 0.000 0.256 56 A C 0.549 177.971 177.584 -0.271 0.000 1.667 56 A CA -0.397 51.585 52.037 -0.092 0.000 1.338 56 A CB -0.958 17.955 19.000 -0.145 0.000 1.127 56 A HN 0.308 nan 8.150 nan 0.000 0.634 57 c N 2.935 121.484 118.600 -0.085 0.000 3.305 57 c HA 0.475 5.049 4.570 0.006 0.000 0.566 57 c C 0.351 174.424 174.090 -0.028 0.000 1.178 57 c CA -0.316 55.956 56.329 -0.094 0.000 1.317 57 c CB -2.720 39.767 42.510 -0.037 0.000 1.634 57 c HN 0.826 nan 8.230 nan 0.000 0.643 58 H N -0.666 118.405 119.070 0.002 0.000 2.980 58 H HA 0.501 5.061 4.556 0.007 0.000 0.367 58 H C -0.434 174.913 175.328 0.030 0.000 1.206 58 H CA -1.035 55.021 56.048 0.012 0.000 1.126 58 H CB -0.116 29.657 29.762 0.019 0.000 1.838 58 H HN 0.016 nan 8.280 nan 0.000 0.552 59 N N 0.549 119.348 118.700 0.165 0.000 2.292 59 N HA 0.185 4.928 4.740 0.006 0.000 0.258 59 N C 1.298 176.928 175.510 0.200 0.000 1.261 59 N CA 2.089 55.218 53.050 0.131 0.000 0.845 59 N CB 0.344 38.903 38.487 0.120 0.000 1.064 59 N HN 1.113 nan 8.380 nan 0.000 0.471 60 G N 0.573 109.468 108.800 0.159 0.000 2.143 60 G HA2 -0.191 3.773 3.960 0.006 0.000 0.248 60 G HA3 -0.191 3.773 3.960 0.006 0.000 0.248 60 G C 0.501 175.556 174.900 0.259 0.000 0.991 60 G CA 0.250 45.497 45.100 0.245 0.000 0.689 60 G HN 0.868 nan 8.290 nan 0.000 0.522 61 G N -0.593 108.177 108.800 -0.050 0.000 2.451 61 G HA2 0.762 4.725 3.960 0.006 0.000 0.303 61 G HA3 0.762 4.725 3.960 0.006 0.000 0.303 61 G C 0.510 175.219 174.900 -0.319 0.000 1.166 61 G CA 0.257 45.197 45.100 -0.266 0.000 0.884 61 G HN 1.111 nan 8.290 nan 0.000 0.514 62 G N -1.171 107.324 108.800 -0.508 0.000 2.462 62 G HA2 0.721 4.685 3.960 0.006 0.000 0.319 62 G HA3 0.721 4.685 3.960 0.006 0.000 0.319 62 G C -0.993 173.680 174.900 -0.378 0.000 1.171 62 G CA -0.636 43.853 45.100 -1.019 0.000 0.920 62 G HN 1.050 nan 8.290 nan 0.000 0.499 63 F N -1.629 118.034 119.950 -0.479 0.000 2.619 63 F HA 0.690 5.220 4.527 0.004 0.000 0.308 63 F C 0.128 175.833 175.800 -0.158 0.000 1.097 63 F CA -1.090 56.757 58.000 -0.254 0.000 0.953 63 F CB 1.766 40.638 39.000 -0.213 0.000 1.287 63 F HN 0.256 nan 8.300 nan 0.000 0.446 64 S N -0.063 115.703 115.700 0.110 0.000 2.649 64 S HA 0.225 4.699 4.470 0.006 0.000 0.246 64 S C -0.430 174.261 174.600 0.152 0.000 1.057 64 S CA -0.247 57.974 58.200 0.036 0.000 1.051 64 S CB 0.157 63.352 63.200 -0.008 0.000 1.018 64 S HN 0.689 nan 8.310 nan 0.000 0.569 65 E N 1.557 121.879 120.200 0.203 0.000 2.176 65 E HA 0.617 4.970 4.350 0.006 0.000 0.267 65 E C -1.322 175.294 176.600 0.028 0.000 0.893 65 E CA -0.510 55.947 56.400 0.096 0.000 0.761 65 E CB 2.302 32.018 29.700 0.026 0.000 1.133 65 E HN -0.033 nan 8.360 nan 0.000 0.409 66 V N 3.495 123.385 119.914 -0.041 0.000 3.007 66 V HA 0.520 4.644 4.120 0.006 0.000 0.311 66 V C -0.450 175.422 176.094 -0.370 0.000 1.120 66 V CA -0.825 61.315 62.300 -0.267 0.000 0.980 66 V CB 2.122 33.711 31.823 -0.391 0.000 1.033 66 V HN 0.599 nan 8.190 nan 0.000 0.429 67 I N 2.398 122.688 120.570 -0.467 0.000 2.509 67 I HA 0.500 4.674 4.170 0.006 0.000 0.293 67 I C -1.462 174.360 176.117 -0.491 0.000 1.020 67 I CA -0.313 60.779 61.300 -0.346 0.000 1.088 67 I CB 2.082 39.982 38.000 -0.166 0.000 1.267 67 I HN 0.447 nan 8.210 nan 0.000 0.430 68 F N 5.594 125.544 119.950 0.000 0.000 2.325 68 F HA 0.516 5.048 4.527 0.008 0.000 0.369 68 F C 0.551 176.350 175.800 -0.000 0.000 1.095 68 F CA -0.486 57.515 58.000 0.003 0.000 1.082 68 F CB 0.679 39.687 39.000 0.013 0.000 1.289 68 F HN 0.273 nan 8.300 nan 0.000 0.462 69 R N 0.000 120.572 120.500 0.121 0.000 2.786 69 R HA 0.000 4.344 4.340 0.006 0.000 0.208 69 R CA 0.000 56.147 56.100 0.078 0.000 0.921 69 R CB 0.000 30.318 30.300 0.030 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535