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 1ikc_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.055 176.117 -0.104 0.000 0.000 1 I CA 0.000 61.277 61.300 -0.039 0.000 0.000 1 I CB 0.000 38.013 38.000 0.021 0.000 0.000 2 V N 5.366 125.112 119.914 -0.279 0.000 6.500 2 V HA 0.251 nan 4.120 nan 0.000 0.058 2 V C -1.262 174.451 176.094 -0.636 0.000 0.807 2 V CA 0.195 62.301 62.300 -0.325 0.000 0.989 2 V CB 1.695 33.412 31.823 -0.178 0.000 1.809 2 V HN -0.208 7.769 8.190 -0.356 0.000 0.609 3 c N 1.214 119.570 118.600 -0.407 0.000 2.611 3 c HA 0.099 nan 4.570 nan 0.000 0.416 3 c C -0.648 173.195 174.090 -0.412 0.000 1.366 3 c CA -0.178 55.953 56.329 -0.330 0.000 1.761 3 c CB -0.628 41.751 42.510 -0.217 0.000 2.619 3 c HN 0.206 8.262 8.230 -0.289 0.000 0.606 4 H N 2.610 121.659 119.070 -0.035 0.000 2.471 4 H HA 0.125 nan 4.556 nan 0.000 0.234 4 H C -1.345 173.981 175.328 -0.003 0.000 1.388 4 H CA -0.234 55.802 56.048 -0.021 0.000 1.198 4 H CB 0.185 29.937 29.762 -0.017 0.000 1.714 4 H HN 0.462 8.726 8.280 -0.027 0.000 0.536 5 T N -0.178 114.418 114.554 0.071 0.000 2.430 5 T HA 0.363 nan 4.350 nan 0.000 0.149 5 T C -0.733 174.039 174.700 0.119 0.000 0.772 5 T CA 0.421 62.591 62.100 0.116 0.000 0.802 5 T CB 1.580 70.514 68.868 0.110 0.000 2.639 5 T HN -0.162 8.084 8.240 0.011 0.000 0.360 6 T N 2.247 116.809 114.554 0.013 0.000 2.865 6 T HA 0.402 nan 4.350 nan 0.000 0.302 6 T C -1.125 173.480 174.700 -0.157 0.000 1.078 6 T CA -1.196 60.788 62.100 -0.193 0.000 0.942 6 T CB 0.827 69.384 68.868 -0.518 0.000 1.387 6 T HN 0.013 8.329 8.240 -0.016 -0.085 0.557 7 A N -1.649 121.059 122.820 -0.186 0.000 2.259 7 A HA -0.127 nan 4.320 nan 0.000 0.229 7 A C -0.888 176.624 177.584 -0.121 0.000 2.254 7 A CA 0.283 52.208 52.037 -0.187 0.000 2.123 7 A CB -0.790 18.094 19.000 -0.194 0.000 0.295 7 A HN 0.309 8.331 8.150 -0.213 0.000 0.956 8 T N -0.751 113.747 114.554 -0.094 0.000 4.010 8 T HA -0.292 nan 4.350 nan 0.000 0.371 8 T C -0.582 174.097 174.700 -0.035 0.000 0.758 8 T CA 0.815 62.888 62.100 -0.044 0.000 2.028 8 T CB -1.938 66.910 68.868 -0.034 0.000 1.805 8 T HN 0.078 8.258 8.240 -0.100 0.000 0.869 9 S N 0.004 115.678 115.700 -0.045 0.000 4.104 9 S HA -0.116 nan 4.470 nan 0.000 0.635 9 S C -1.796 172.784 174.600 -0.034 0.000 1.530 9 S CA -0.200 57.986 58.200 -0.023 0.000 2.034 9 S CB -1.266 61.937 63.200 0.005 0.000 0.323 9 S HN -0.219 8.055 8.310 -0.061 0.000 1.386 10 P HA 0.052 nan 4.420 nan 0.000 0.225 10 P C 0.029 177.402 177.300 0.122 0.000 1.156 10 P CA 0.718 63.914 63.100 0.159 0.000 0.787 10 P CB 0.564 32.358 31.700 0.156 0.000 0.802 11 I N -2.510 118.091 120.570 0.051 0.000 9.054 11 I HA -0.429 nan 4.170 nan 0.000 0.150 11 I C 0.307 176.455 176.117 0.052 0.000 1.830 11 I CA 0.553 61.872 61.300 0.032 0.000 2.087 11 I CB -1.710 36.295 38.000 0.008 0.000 3.847 11 I HN -0.381 7.812 8.210 0.031 0.035 0.200 12 S N 1.554 117.283 115.700 0.049 0.000 2.663 12 S HA -0.043 nan 4.470 nan 0.000 0.215 12 S C -0.622 174.016 174.600 0.063 0.000 0.758 12 S CA 0.265 58.495 58.200 0.050 0.000 0.967 12 S CB -0.227 62.992 63.200 0.033 0.000 1.586 12 S HN 0.353 8.687 8.310 0.041 0.000 0.506 13 A N -0.760 122.115 122.820 0.092 0.000 3.471 13 A HA -0.200 nan 4.320 nan 0.000 0.215 13 A C 0.157 177.821 177.584 0.134 0.000 0.771 13 A CA 1.348 53.497 52.037 0.186 0.000 1.954 13 A CB -1.248 17.886 19.000 0.223 0.000 0.794 13 A HN -0.239 7.957 8.150 0.077 0.000 0.652 14 V N -1.570 118.381 119.914 0.062 0.000 2.541 14 V HA -0.473 nan 4.120 nan 0.000 0.197 14 V C 1.234 177.318 176.094 -0.018 0.000 0.970 14 V CA 2.586 64.894 62.300 0.014 0.000 1.112 14 V CB -0.616 31.198 31.823 -0.016 0.000 1.055 14 V HN 0.239 8.390 8.190 0.060 0.075 0.484 15 T N -8.747 105.758 114.554 -0.081 0.000 5.207 15 T HA -0.201 nan 4.350 nan 0.000 0.272 15 T C 0.023 174.637 174.700 -0.143 0.000 2.060 15 T CA -0.394 61.606 62.100 -0.166 0.000 3.567 15 T CB -2.319 66.430 68.868 -0.199 0.000 0.850 15 T HN 0.320 8.511 8.240 -0.083 0.000 1.096 16 c N -2.217 116.302 118.600 -0.135 0.000 0.168 16 c HA -0.214 nan 4.570 nan 0.000 0.017 16 c C -0.978 173.061 174.090 -0.085 0.000 0.171 16 c CA -0.299 55.945 56.329 -0.141 0.000 0.499 16 c CB -1.958 40.431 42.510 -0.201 0.000 3.212 16 c HN 0.101 8.259 8.230 -0.120 0.000 1.118 17 P HA 0.281 nan 4.420 nan 0.000 0.342 17 P C -1.250 176.031 177.300 -0.032 0.000 1.369 17 P CA -0.351 62.728 63.100 -0.034 0.000 0.800 17 P CB -1.561 30.129 31.700 -0.015 0.000 1.884 18 P HA -0.070 nan 4.420 nan 0.000 0.208 18 P C 0.683 177.971 177.300 -0.019 0.000 1.100 18 P CA 0.744 63.834 63.100 -0.017 0.000 0.673 18 P CB 0.264 31.958 31.700 -0.009 0.000 0.690 19 G N -4.404 104.390 108.800 -0.011 0.000 2.382 19 G HA2 -0.300 nan 3.960 nan 0.000 0.259 19 G HA3 -0.300 nan 3.960 nan 0.000 0.259 19 G C -1.104 173.788 174.900 -0.013 0.000 1.009 19 G CA 0.669 45.763 45.100 -0.009 0.000 0.625 19 G HN 0.106 8.392 8.290 -0.007 0.000 0.541 20 E N -1.495 118.695 120.200 -0.017 0.000 2.260 20 E HA -0.375 nan 4.350 nan 0.000 0.204 20 E C -1.198 175.390 176.600 -0.020 0.000 1.319 20 E CA 0.092 56.483 56.400 -0.015 0.000 0.679 20 E CB -2.285 27.409 29.700 -0.009 0.000 1.158 20 E HN -0.165 8.037 8.360 -0.020 0.146 0.376 21 N N -4.235 114.445 118.700 -0.033 0.000 4.813 21 N HA -0.306 nan 4.740 nan 0.000 0.370 21 N C -1.557 173.924 175.510 -0.048 0.000 1.991 21 N CA 0.214 53.238 53.050 -0.044 0.000 2.676 21 N CB 0.368 38.838 38.487 -0.028 0.000 0.455 21 N HN -0.185 8.171 8.380 -0.040 0.000 0.624 22 L N -2.301 118.884 121.223 -0.064 0.000 0.586 22 L HA -0.311 nan 4.340 nan 0.000 0.356 22 L C -1.799 175.019 176.870 -0.086 0.000 1.007 22 L CA 0.535 55.340 54.840 -0.058 0.000 1.223 22 L CB 0.454 42.496 42.059 -0.028 0.000 0.020 22 L HN 0.203 8.381 8.230 -0.086 0.000 0.091 23 c N 4.089 122.637 118.600 -0.087 0.000 2.919 23 c HA 0.334 nan 4.570 nan 0.000 0.337 23 c C -1.182 172.843 174.090 -0.108 0.000 1.039 23 c CA -0.530 55.716 56.329 -0.139 0.000 1.373 23 c CB 0.793 43.187 42.510 -0.193 0.000 1.843 23 c HN 0.179 8.378 8.230 -0.053 0.000 0.493 24 Y N 5.099 125.364 120.300 -0.058 0.000 2.729 24 Y HA -0.241 nan 4.550 nan 0.000 0.331 24 Y C -1.698 174.164 175.900 -0.063 0.000 1.208 24 Y CA -1.873 56.195 58.100 -0.052 0.000 1.521 24 Y CB 0.154 38.587 38.460 -0.046 0.000 1.233 24 Y HN 0.124 8.350 8.280 -0.090 0.000 0.539 25 R N 7.291 127.882 120.500 0.151 0.000 2.338 25 R HA 0.311 nan 4.340 nan 0.000 0.317 25 R C -1.978 174.430 176.300 0.180 0.000 0.968 25 R CA -1.177 54.962 56.100 0.066 0.000 0.849 25 R CB 1.855 32.111 30.300 -0.075 0.000 1.128 25 R HN 0.062 8.407 8.270 0.125 0.000 0.448 26 K N 3.802 124.331 120.400 0.214 0.000 2.536 26 K HA 0.472 nan 4.320 nan 0.000 0.269 26 K C -1.841 174.891 176.600 0.219 0.000 0.965 26 K CA -1.033 55.394 56.287 0.233 0.000 0.860 26 K CB 2.967 35.581 32.500 0.190 0.000 1.423 26 K HN 0.163 8.673 8.250 0.193 -0.143 0.438 27 M N 1.618 121.425 119.600 0.345 0.000 7.318 27 M HA -0.412 nan 4.480 nan 0.000 0.157 27 M C -1.919 174.532 176.300 0.251 0.000 0.481 27 M CA 1.945 57.430 55.300 0.309 0.000 1.311 27 M CB 0.130 32.878 32.600 0.248 0.000 0.422 27 M HN 1.017 9.524 8.290 0.512 0.090 0.190 28 W N 0.250 121.537 121.300 -0.022 0.000 1.271 28 W HA -0.031 nan 4.660 nan 0.000 0.139 28 W C -2.428 174.030 176.519 -0.102 0.000 0.600 28 W CA 1.219 58.535 57.345 -0.049 0.000 0.604 28 W CB 0.903 30.339 29.460 -0.040 0.000 0.563 28 W HN -0.012 8.283 8.180 0.191 0.000 0.496 29 c N 2.542 121.140 118.600 -0.003 0.000 2.878 29 c HA 0.235 nan 4.570 nan 0.000 0.313 29 c C 0.446 174.337 174.090 -0.332 0.000 1.397 29 c CA -2.853 53.354 56.329 -0.204 0.000 1.636 29 c CB -2.814 39.566 42.510 -0.216 0.000 2.075 29 c HN -0.300 7.940 8.230 0.017 0.000 0.518 30 D N 5.871 126.057 120.400 -0.356 0.000 2.347 30 D HA -0.450 nan 4.640 nan 0.000 0.587 30 D C -0.467 175.554 176.300 -0.465 0.000 0.695 30 D CA 2.803 56.473 54.000 -0.550 0.000 1.643 30 D CB -0.681 39.239 40.800 -1.468 0.000 0.231 30 D HN 0.144 8.343 8.370 -0.200 0.051 0.328 31 A N -3.732 118.614 122.820 -0.789 0.000 2.408 31 A HA 0.109 nan 4.320 nan 0.000 0.195 31 A C -1.263 176.304 177.584 -0.028 0.000 2.215 31 A CA 0.791 52.703 52.037 -0.208 0.000 1.224 31 A CB -0.028 19.023 19.000 0.086 0.000 0.924 31 A HN 0.274 7.480 8.150 -1.572 0.000 0.450 32 F N -4.758 115.195 119.950 0.005 0.000 2.720 32 F HA 0.253 nan 4.527 nan 0.000 0.301 32 F C 0.771 176.561 175.800 -0.017 0.000 1.103 32 F CA -2.249 55.750 58.000 -0.002 0.000 1.291 32 F CB -0.915 38.087 39.000 0.004 0.000 1.086 32 F HN -0.672 6.734 8.300 -1.490 0.000 0.592 33 c N 1.194 119.740 118.600 -0.089 0.000 3.860 33 c HA -0.378 nan 4.570 nan 0.000 0.292 33 c C 1.203 175.297 174.090 0.006 0.000 1.445 33 c CA 0.624 56.903 56.329 -0.084 0.000 2.040 33 c CB -2.676 39.781 42.510 -0.087 0.000 1.314 33 c HN -0.008 8.035 8.230 -0.311 0.000 0.678 34 S N -1.341 114.420 115.700 0.103 0.000 2.763 34 S HA -0.129 nan 4.470 nan 0.000 0.237 34 S C -0.381 174.259 174.600 0.067 0.000 0.966 34 S CA 0.066 58.336 58.200 0.118 0.000 1.017 34 S CB 0.161 63.477 63.200 0.194 0.000 0.780 34 S HN 0.092 8.490 8.310 0.194 0.028 0.476 35 S N 0.472 116.180 115.700 0.013 0.000 4.065 35 S HA -0.295 nan 4.470 nan 0.000 0.641 35 S C -0.848 173.741 174.600 -0.018 0.000 1.425 35 S CA 0.018 58.209 58.200 -0.016 0.000 1.592 35 S CB -0.129 63.071 63.200 0.001 0.000 0.326 35 S HN -0.084 8.092 8.310 -0.014 0.126 1.791 36 R N -1.778 118.708 120.500 -0.024 0.000 3.910 36 R HA -0.235 nan 4.340 nan 0.000 0.415 36 R C -1.370 174.896 176.300 -0.055 0.000 0.241 36 R CA 1.262 57.355 56.100 -0.012 0.000 1.327 36 R CB -0.453 29.869 30.300 0.037 0.000 1.012 36 R HN 0.267 8.523 8.270 -0.023 0.000 0.557 37 G N -0.918 107.874 108.800 -0.013 0.000 2.491 37 G HA2 -0.175 nan 3.960 nan 0.000 0.508 37 G HA3 -0.175 nan 3.960 nan 0.000 0.508 37 G C -1.765 173.212 174.900 0.130 0.000 1.143 37 G CA -0.560 44.530 45.100 -0.016 0.000 1.277 37 G HN 0.076 8.385 8.290 0.032 0.000 0.599 38 K N 2.382 122.869 120.400 0.145 0.000 2.589 38 K HA 0.157 nan 4.320 nan 0.000 0.198 38 K C -1.201 175.480 176.600 0.135 0.000 1.114 38 K CA -0.273 56.127 56.287 0.190 0.000 1.070 38 K CB 0.954 33.554 32.500 0.167 0.000 0.860 38 K HN 0.194 8.507 8.250 0.105 0.000 0.536 39 V N -1.371 118.614 119.914 0.118 0.000 2.225 39 V HA 0.380 nan 4.120 nan 0.000 0.264 39 V C -1.972 174.171 176.094 0.083 0.000 1.067 39 V CA -1.710 60.640 62.300 0.083 0.000 0.903 39 V CB -0.822 31.056 31.823 0.092 0.000 1.136 39 V HN -0.093 8.167 8.190 0.116 0.000 0.456 40 V N 1.309 121.252 119.914 0.048 0.000 3.438 40 V HA 0.660 nan 4.120 nan 0.000 0.298 40 V C -1.081 175.023 176.094 0.017 0.000 1.148 40 V CA -1.909 60.413 62.300 0.037 0.000 0.994 40 V CB 1.518 33.305 31.823 -0.060 0.000 1.236 40 V HN -0.536 7.650 8.190 -0.006 0.000 0.455 41 E N -0.284 119.937 120.200 0.035 0.000 2.713 41 E HA 0.274 nan 4.350 nan 0.000 0.201 41 E C 0.691 177.291 176.600 -0.001 0.000 0.935 41 E CA 0.021 56.467 56.400 0.078 0.000 1.273 41 E CB 3.781 33.590 29.700 0.182 0.000 1.221 41 E HN 0.625 8.915 8.360 0.049 0.099 0.547 42 L N -1.941 119.277 121.223 -0.008 0.000 4.812 42 L HA -0.454 nan 4.340 nan 0.000 0.466 42 L C -0.321 176.306 176.870 -0.405 0.000 1.205 42 L CA 1.446 56.156 54.840 -0.218 0.000 0.681 42 L CB -2.208 39.739 42.059 -0.187 0.000 1.179 42 L HN 0.164 8.363 8.230 0.043 0.056 0.647 43 G N -2.057 106.249 108.800 -0.823 0.000 2.692 43 G HA2 0.176 nan 3.960 nan 0.000 0.201 43 G HA3 0.176 nan 3.960 nan 0.000 0.201 43 G C -0.572 173.892 174.900 -0.727 0.000 1.063 43 G CA -0.293 44.408 45.100 -0.665 0.000 0.790 43 G HN -0.291 7.032 8.290 -1.612 0.000 0.599 44 c N -0.581 117.203 118.600 -1.361 0.000 0.168 44 c HA -0.371 nan 4.570 nan 0.000 0.017 44 c C -0.751 173.266 174.090 -0.122 0.000 0.171 44 c CA 0.724 56.607 56.329 -0.743 0.000 0.499 44 c CB -0.550 41.839 42.510 -0.201 0.000 3.212 44 c HN -0.309 6.620 8.230 -2.169 0.000 1.118 45 A N 0.366 123.358 122.820 0.286 0.000 2.869 45 A HA 0.131 nan 4.320 nan 0.000 0.197 45 A C -1.721 175.940 177.584 0.128 0.000 0.953 45 A CA 0.056 52.238 52.037 0.241 0.000 1.218 45 A CB 0.101 19.308 19.000 0.346 0.000 1.249 45 A HN 0.393 8.695 8.150 0.255 0.000 0.512 46 A N -0.841 122.028 122.820 0.083 0.000 3.570 46 A HA -0.122 nan 4.320 nan 0.000 0.199 46 A C -1.089 176.516 177.584 0.036 0.000 1.297 46 A CA 0.917 52.980 52.037 0.043 0.000 1.173 46 A CB -0.893 18.125 19.000 0.030 0.000 0.811 46 A HN -0.085 8.102 8.150 0.062 0.000 0.391 47 T N -0.223 114.356 114.554 0.042 0.000 3.571 47 T HA 0.161 nan 4.350 nan 0.000 0.292 47 T C -0.567 174.159 174.700 0.044 0.000 0.994 47 T CA -0.644 61.474 62.100 0.030 0.000 0.996 47 T CB -0.756 68.120 68.868 0.013 0.000 1.185 47 T HN 0.142 8.406 8.240 0.040 0.000 0.482 48 c N 2.696 121.353 118.600 0.094 0.000 2.386 48 c HA -0.123 nan 4.570 nan 0.000 0.233 48 c C -0.686 173.423 174.090 0.031 0.000 1.136 48 c CA -1.499 54.899 56.329 0.115 0.000 2.793 48 c CB -0.997 41.578 42.510 0.108 0.000 1.670 48 c HN 0.215 8.524 8.230 0.131 0.000 0.343 49 P HA -0.065 nan 4.420 nan 0.000 0.244 49 P C 0.115 177.386 177.300 -0.049 0.000 1.211 49 P CA 0.309 63.386 63.100 -0.039 0.000 0.760 49 P CB -0.137 31.524 31.700 -0.064 0.000 0.961 50 S N -4.053 111.622 115.700 -0.042 0.000 1.620 50 S HA -0.552 nan 4.470 nan 0.000 0.239 50 S C -0.236 174.325 174.600 -0.065 0.000 0.823 50 S CA 1.217 59.399 58.200 -0.030 0.000 1.359 50 S CB -0.975 62.215 63.200 -0.016 0.000 1.678 50 S HN -0.328 7.868 8.310 -0.028 0.098 0.521 51 K N -0.006 120.332 120.400 -0.104 0.000 2.311 51 K HA -0.391 nan 4.320 nan 0.000 0.220 51 K C -0.842 175.713 176.600 -0.075 0.000 1.535 51 K CA 1.713 57.917 56.287 -0.138 0.000 0.473 51 K CB -0.919 31.440 32.500 -0.235 0.000 0.750 51 K HN -0.048 8.043 8.250 -0.092 0.104 0.752 52 K N 0.222 120.582 120.400 -0.067 0.000 2.346 52 K HA 0.416 nan 4.320 nan 0.000 0.238 52 K C -2.164 174.503 176.600 0.112 0.000 1.039 52 K CA -2.504 53.786 56.287 0.005 0.000 0.861 52 K CB 0.822 33.310 32.500 -0.020 0.000 1.278 52 K HN 0.013 8.189 8.250 -0.122 0.000 0.460 53 P HA -0.085 nan 4.420 nan 0.000 0.211 53 P C -1.012 176.453 177.300 0.275 0.000 1.191 53 P CA 0.924 64.115 63.100 0.152 0.000 0.909 53 P CB 0.417 32.164 31.700 0.077 0.000 0.770 54 Y N -2.005 118.295 120.300 -0.001 0.000 2.560 54 Y HA -0.474 nan 4.550 nan 0.000 0.281 54 Y C 0.869 176.774 175.900 0.008 0.000 0.910 54 Y CA 0.061 58.161 58.100 0.001 0.000 1.048 54 Y CB -1.425 37.033 38.460 -0.004 0.000 0.874 54 Y HN -0.368 8.032 8.280 0.201 0.000 0.713 55 E N 1.078 120.514 120.200 -1.274 0.000 1.977 55 E HA -0.375 nan 4.350 nan 0.000 0.232 55 E C -0.984 175.198 176.600 -0.697 0.000 0.912 55 E CA 2.032 57.803 56.400 -1.048 0.000 0.875 55 E CB 0.005 29.064 29.700 -1.068 0.000 0.826 55 E HN 0.405 8.054 8.360 -1.184 0.000 0.580 56 E N -4.563 115.269 120.200 -0.613 0.000 2.312 56 E HA 0.398 nan 4.350 nan 0.000 0.267 56 E C -1.820 174.857 176.600 0.128 0.000 0.894 56 E CA -0.994 55.360 56.400 -0.077 0.000 0.773 56 E CB 3.703 33.499 29.700 0.159 0.000 1.241 56 E HN -0.254 7.598 8.360 -0.848 0.000 0.432 57 V N -2.989 117.008 119.914 0.138 0.000 3.258 57 V HA 0.756 nan 4.120 nan 0.000 0.298 57 V C -0.988 175.156 176.094 0.083 0.000 1.489 57 V CA -1.543 60.855 62.300 0.164 0.000 1.062 57 V CB 3.104 35.039 31.823 0.186 0.000 1.116 57 V HN 0.144 8.394 8.190 0.100 0.000 0.464 58 T N 0.646 115.242 114.554 0.069 0.000 2.691 58 T HA 0.257 nan 4.350 nan 0.000 0.273 58 T C -2.720 172.006 174.700 0.042 0.000 2.019 58 T CA 0.345 62.467 62.100 0.037 0.000 0.936 58 T CB 2.141 71.010 68.868 0.001 0.000 2.190 58 T HN 0.213 8.506 8.240 0.088 0.000 0.409 59 c N 1.937 120.551 118.600 0.022 0.000 3.101 59 c HA 0.337 nan 4.570 nan 0.000 0.401 59 c C -1.226 172.865 174.090 0.002 0.000 1.075 59 c CA -0.533 55.810 56.329 0.024 0.000 1.281 59 c CB -0.424 42.102 42.510 0.028 0.000 1.667 59 c HN 0.161 8.395 8.230 0.006 0.000 0.517 60 c N 5.547 124.138 118.600 -0.014 0.000 2.824 60 c HA 0.696 nan 4.570 nan 0.000 0.405 60 c C -1.610 172.464 174.090 -0.028 0.000 2.178 60 c CA -1.642 54.672 56.329 -0.024 0.000 1.755 60 c CB 3.184 45.670 42.510 -0.039 0.000 2.291 60 c HN 0.669 8.890 8.230 -0.016 0.000 0.462 61 S N -1.906 113.774 115.700 -0.034 0.000 4.557 61 S HA -0.076 nan 4.470 nan 0.000 0.049 61 S C -0.568 174.016 174.600 -0.028 0.000 0.861 61 S CA 0.385 58.563 58.200 -0.037 0.000 0.874 61 S CB -0.846 62.339 63.200 -0.026 0.000 0.553 61 S HN 0.521 8.812 8.310 -0.032 0.000 0.787 62 T N -1.178 113.360 114.554 -0.027 0.000 3.516 62 T HA 0.287 nan 4.350 nan 0.000 0.300 62 T C -0.669 174.034 174.700 0.004 0.000 0.995 62 T CA 0.151 62.246 62.100 -0.009 0.000 0.982 62 T CB 0.130 68.995 68.868 -0.004 0.000 1.199 62 T HN -0.011 8.207 8.240 -0.036 0.000 0.481 63 D N -0.625 119.771 120.400 -0.006 0.000 1.762 63 D HA -0.239 nan 4.640 nan 0.000 0.198 63 D C -2.176 174.112 176.300 -0.019 0.000 1.111 63 D CA 1.362 55.387 54.000 0.041 0.000 1.150 63 D CB 0.057 40.921 40.800 0.107 0.000 1.326 63 D HN 0.094 8.442 8.370 -0.037 0.000 0.637 64 K N -4.144 116.234 120.400 -0.037 0.000 3.040 64 K HA 0.036 nan 4.320 nan 0.000 0.300 64 K C -2.556 174.015 176.600 -0.047 0.000 1.092 64 K CA -0.057 56.196 56.287 -0.058 0.000 0.831 64 K CB 1.644 34.158 32.500 0.025 0.000 1.469 64 K HN -0.465 7.699 8.250 -0.025 0.070 0.365 65 c N 0.239 118.799 118.600 -0.067 0.000 2.202 65 c HA 0.097 nan 4.570 nan 0.000 0.342 65 c C -2.167 171.850 174.090 -0.121 0.000 0.889 65 c CA -0.193 56.091 56.329 -0.075 0.000 0.527 65 c CB -1.716 40.757 42.510 -0.063 0.000 1.416 65 c HN 0.483 8.668 8.230 -0.076 0.000 0.790 66 N N -1.922 116.703 118.700 -0.126 0.000 2.605 66 N HA 0.266 nan 4.740 nan 0.000 0.265 66 N C -2.658 172.779 175.510 -0.121 0.000 1.625 66 N CA -1.202 51.740 53.050 -0.179 0.000 0.862 66 N CB 0.103 38.486 38.487 -0.175 0.000 1.415 66 N HN -0.095 8.233 8.380 -0.086 0.000 0.513 67 P HA -0.015 nan 4.420 nan 0.000 0.323 67 P C -1.860 175.560 177.300 0.201 0.000 1.319 67 P CA 0.083 63.226 63.100 0.073 0.000 0.741 67 P CB 0.902 32.616 31.700 0.024 0.000 1.545 68 H N -9.341 109.731 119.070 0.004 0.000 3.179 68 H HA 0.196 nan 4.556 nan 0.000 0.301 68 H C -2.629 172.795 175.328 0.159 0.000 1.382 68 H CA -2.381 53.747 56.048 0.134 0.000 1.605 68 H CB 0.535 30.357 29.762 0.101 0.000 2.343 68 H HN -0.183 8.141 8.280 0.072 0.000 0.372 69 P HA 0.096 nan 4.420 nan 0.000 0.302 69 P C 0.152 177.503 177.300 0.084 0.000 1.301 69 P CA -0.713 62.454 63.100 0.111 0.000 0.745 69 P CB 1.418 33.198 31.700 0.132 0.000 1.331 70 K N -3.670 116.760 120.400 0.050 0.000 9.946 70 K HA -0.451 nan 4.320 nan 0.000 0.466 70 K C 0.180 176.801 176.600 0.035 0.000 0.475 70 K CA 2.025 58.339 56.287 0.044 0.000 1.661 70 K CB -0.786 31.751 32.500 0.061 0.000 0.801 70 K HN 0.288 8.561 8.250 0.038 0.000 1.159 71 Q N -2.929 116.915 119.800 0.073 0.000 0.779 71 Q HA -0.331 nan 4.340 nan 0.000 0.325 71 Q C -1.557 174.478 176.000 0.058 0.000 1.064 71 Q CA 1.407 57.257 55.803 0.078 0.000 0.456 71 Q CB 0.253 28.975 28.738 -0.028 0.000 5.212 71 Q HN -0.023 8.316 8.270 0.115 0.000 0.389 72 R N -0.424 120.105 120.500 0.048 0.000 2.510 72 R HA 0.292 nan 4.340 nan 0.000 0.287 72 R C -1.738 174.577 176.300 0.025 0.000 1.084 72 R CA -2.059 54.064 56.100 0.038 0.000 0.934 72 R CB 0.532 30.861 30.300 0.048 0.000 1.201 72 R HN 0.309 8.608 8.270 0.049 0.000 0.431 73 P HA 0.172 nan 4.420 nan 0.000 0.261 73 P C -0.800 176.508 177.300 0.014 0.000 1.650 73 P CA -0.322 62.784 63.100 0.010 0.000 0.846 73 P CB -1.525 30.178 31.700 0.006 0.000 1.758 74 G N 0.000 108.812 108.800 0.019 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 nan 3.960 nan 0.000 0.000 74 G CA 0.000 45.112 45.100 0.020 0.000 0.000 74 G HN 0.000 8.203 8.290 0.024 0.102 0.000