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 2wdi_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.606 176.600 0.010 0.000 0.000 2 K CA 0.000 56.297 56.287 0.017 0.000 0.000 2 K CB 0.000 32.518 32.500 0.029 0.000 0.000 3 L N 1.427 122.657 121.223 0.011 0.000 2.079 3 L HA -0.128 4.212 4.340 0.000 0.000 0.210 3 L C 2.055 178.928 176.870 0.005 0.000 1.081 3 L CA 2.246 57.090 54.840 0.008 0.000 0.752 3 L CB -0.375 41.689 42.059 0.009 0.000 0.896 3 L HN 0.489 nan 8.230 nan 0.000 0.433 4 S N -0.026 115.677 115.700 0.006 0.000 2.343 4 S HA -0.266 4.204 4.470 0.000 0.000 0.219 4 S C 1.707 176.309 174.600 0.002 0.000 1.033 4 S CA 1.801 60.004 58.200 0.004 0.000 1.014 4 S CB -0.337 62.866 63.200 0.005 0.000 0.915 4 S HN 0.597 nan 8.310 nan 0.000 0.435 5 E N 0.240 120.441 120.200 0.002 0.000 2.267 5 E HA -0.104 4.246 4.350 0.000 0.000 0.197 5 E C 2.056 178.655 176.600 -0.002 0.000 0.998 5 E CA 1.211 57.611 56.400 -0.000 0.000 0.830 5 E CB -0.264 29.436 29.700 -0.000 0.000 0.751 5 E HN 0.415 nan 8.360 nan 0.000 0.491 6 V N 2.032 121.945 119.914 -0.001 0.000 2.307 6 V HA -0.273 3.847 4.120 0.000 0.000 0.245 6 V C 2.492 178.584 176.094 -0.002 0.000 1.045 6 V CA 2.238 64.537 62.300 -0.003 0.000 1.024 6 V CB -0.630 31.192 31.823 -0.001 0.000 0.651 6 V HN 0.342 nan 8.190 nan 0.000 0.449 7 R N 0.769 121.268 120.500 -0.001 0.000 2.127 7 R HA -0.182 4.158 4.340 0.000 0.000 0.238 7 R C 2.133 178.432 176.300 -0.002 0.000 1.134 7 R CA 1.567 57.667 56.100 -0.001 0.000 0.975 7 R CB -0.500 29.800 30.300 -0.000 0.000 0.865 7 R HN 0.404 nan 8.270 nan 0.000 0.447 8 K N 1.173 121.572 120.400 -0.002 0.000 1.963 8 K HA -0.164 4.156 4.320 0.000 0.000 0.216 8 K C 2.291 178.889 176.600 -0.004 0.000 1.045 8 K CA 2.051 58.336 56.287 -0.002 0.000 0.954 8 K CB -0.296 32.203 32.500 -0.002 0.000 0.732 8 K HN 0.276 nan 8.250 nan 0.000 0.442 9 Q N 0.631 120.428 119.800 -0.005 0.000 2.188 9 Q HA -0.275 4.065 4.340 0.000 0.000 0.217 9 Q C 2.237 178.233 176.000 -0.006 0.000 1.018 9 Q CA 1.923 57.722 55.803 -0.006 0.000 0.910 9 Q CB -0.440 28.293 28.738 -0.008 0.000 0.979 9 Q HN 0.336 nan 8.270 nan 0.000 0.413 10 L N 0.283 121.503 121.223 -0.005 0.000 1.994 10 L HA -0.213 4.127 4.340 0.000 0.000 0.208 10 L C 2.398 179.266 176.870 -0.004 0.000 1.071 10 L CA 1.333 56.170 54.840 -0.004 0.000 0.745 10 L CB -0.418 41.639 42.059 -0.003 0.000 0.892 10 L HN 0.291 nan 8.230 nan 0.000 0.431 11 E N -0.279 119.919 120.200 -0.003 0.000 2.086 11 E HA -0.287 4.063 4.350 0.000 0.000 0.200 11 E C 2.089 178.687 176.600 -0.003 0.000 1.012 11 E CA 1.602 58.000 56.400 -0.003 0.000 0.812 11 E CB -0.049 29.649 29.700 -0.002 0.000 0.743 11 E HN 0.474 nan 8.360 nan 0.000 0.453 12 E N 0.128 120.326 120.200 -0.004 0.000 2.007 12 E HA -0.226 4.124 4.350 0.000 0.000 0.194 12 E C 2.153 178.750 176.600 -0.005 0.000 0.999 12 E CA 0.897 57.295 56.400 -0.004 0.000 0.811 12 E CB -0.186 29.511 29.700 -0.005 0.000 0.762 12 E HN 0.220 nan 8.360 nan 0.000 0.450 13 A N 1.915 124.732 122.820 -0.005 0.000 1.869 13 A HA -0.246 4.074 4.320 0.000 0.000 0.218 13 A C 1.969 179.550 177.584 -0.005 0.000 1.203 13 A CA 1.623 53.657 52.037 -0.005 0.000 0.638 13 A CB -0.735 18.261 19.000 -0.006 0.000 0.831 13 A HN 0.147 nan 8.150 nan 0.000 0.450 14 R N 0.087 120.585 120.500 -0.004 0.000 2.438 14 R HA -0.151 4.189 4.340 0.000 0.000 0.227 14 R C 0.465 176.763 176.300 -0.003 0.000 1.153 14 R CA 1.597 57.695 56.100 -0.003 0.000 1.059 14 R CB -0.444 29.854 30.300 -0.003 0.000 0.831 14 R HN 0.881 nan 8.270 nan 0.000 0.487 15 K N -0.931 119.467 120.400 -0.003 0.000 2.895 15 K HA 0.199 4.519 4.320 0.000 0.000 0.200 15 K C 0.050 176.648 176.600 -0.004 0.000 1.133 15 K CA -0.164 56.121 56.287 -0.003 0.000 1.060 15 K CB 0.298 32.796 32.500 -0.003 0.000 0.735 15 K HN -0.029 nan 8.250 nan 0.000 0.451 16 L N 1.786 123.006 121.223 -0.004 0.000 3.096 16 L HA 0.237 4.577 4.340 0.000 0.000 0.247 16 L C -0.099 176.768 176.870 -0.005 0.000 1.321 16 L CA -0.673 54.165 54.840 -0.005 0.000 1.044 16 L CB 0.112 42.168 42.059 -0.005 0.000 1.434 16 L HN 0.541 nan 8.230 nan 0.000 0.533 17 S N 1.076 116.774 115.700 -0.004 0.000 3.650 17 S HA -0.121 4.349 4.470 0.000 0.000 0.800 17 S C -1.755 172.843 174.600 -0.004 0.000 1.435 17 S CA 0.169 58.367 58.200 -0.004 0.000 1.244 17 S CB -0.315 62.882 63.200 -0.004 0.000 0.437 17 S HN 0.443 nan 8.310 nan 0.000 0.571 18 P HA 0.077 nan 4.420 nan 0.000 0.215 18 P C 1.671 178.968 177.300 -0.005 0.000 1.157 18 P CA 1.647 64.744 63.100 -0.004 0.000 0.869 18 P CB -0.253 31.444 31.700 -0.004 0.000 0.781 19 V N 1.100 121.011 119.914 -0.005 0.000 2.343 19 V HA -0.202 3.918 4.120 0.000 0.000 0.247 19 V C 2.871 178.962 176.094 -0.006 0.000 1.051 19 V CA 2.277 64.574 62.300 -0.006 0.000 1.036 19 V CB -1.507 30.313 31.823 -0.005 0.000 0.654 19 V HN 0.141 nan 8.190 nan 0.000 0.451 20 E N 0.699 120.895 120.200 -0.006 0.000 2.097 20 E HA -0.232 4.118 4.350 0.000 0.000 0.196 20 E C 2.027 178.622 176.600 -0.007 0.000 1.000 20 E CA 1.646 58.042 56.400 -0.006 0.000 0.804 20 E CB -0.501 29.195 29.700 -0.006 0.000 0.740 20 E HN 0.545 nan 8.360 nan 0.000 0.454 21 L N 0.397 121.616 121.223 -0.007 0.000 1.989 21 L HA -0.230 4.110 4.340 0.000 0.000 0.211 21 L C 2.529 179.394 176.870 -0.008 0.000 1.071 21 L CA 2.002 56.838 54.840 -0.007 0.000 0.749 21 L CB -0.519 41.536 42.059 -0.007 0.000 0.890 21 L HN 0.276 nan 8.230 nan 0.000 0.431 22 E N 0.012 120.208 120.200 -0.008 0.000 2.038 22 E HA -0.277 4.073 4.350 0.000 0.000 0.195 22 E C 2.119 178.713 176.600 -0.010 0.000 1.000 22 E CA 1.270 57.664 56.400 -0.009 0.000 0.803 22 E CB -0.198 29.497 29.700 -0.008 0.000 0.750 22 E HN 0.437 nan 8.360 nan 0.000 0.448 23 K N 0.523 120.917 120.400 -0.010 0.000 2.077 23 K HA -0.241 4.079 4.320 0.000 0.000 0.213 23 K C 2.294 178.887 176.600 -0.013 0.000 1.051 23 K CA 1.458 57.738 56.287 -0.011 0.000 0.929 23 K CB -0.410 32.084 32.500 -0.010 0.000 0.715 23 K HN 0.059 nan 8.250 nan 0.000 0.451 24 L N 1.213 122.429 121.223 -0.012 0.000 1.970 24 L HA -0.180 4.160 4.340 0.000 0.000 0.212 24 L C 2.160 179.021 176.870 -0.015 0.000 1.071 24 L CA 1.536 56.368 54.840 -0.013 0.000 0.751 24 L CB -0.659 41.393 42.059 -0.012 0.000 0.889 24 L HN -0.066 nan 8.230 nan 0.000 0.432 25 V N 0.430 120.336 119.914 -0.014 0.000 2.278 25 V HA -0.375 3.745 4.120 0.000 0.000 0.251 25 V C 2.804 178.887 176.094 -0.018 0.000 1.062 25 V CA 2.338 64.629 62.300 -0.015 0.000 1.038 25 V CB -0.737 31.078 31.823 -0.013 0.000 0.646 25 V HN 0.506 nan 8.190 nan 0.000 0.447 26 R N -0.179 120.310 120.500 -0.018 0.000 2.094 26 R HA -0.235 4.105 4.340 0.000 0.000 0.239 26 R C 2.283 178.567 176.300 -0.027 0.000 1.137 26 R CA 2.103 58.190 56.100 -0.022 0.000 0.943 26 R CB -0.481 29.806 30.300 -0.021 0.000 0.850 26 R HN 0.641 nan 8.270 nan 0.000 0.433 27 E N 0.466 120.651 120.200 -0.025 0.000 2.077 27 E HA -0.158 4.192 4.350 0.000 0.000 0.193 27 E C 2.012 178.595 176.600 -0.030 0.000 0.989 27 E CA 0.843 57.226 56.400 -0.028 0.000 0.800 27 E CB 0.052 29.738 29.700 -0.023 0.000 0.746 27 E HN 0.118 nan 8.360 nan 0.000 0.452 28 K N 0.986 121.371 120.400 -0.026 0.000 2.103 28 K HA -0.109 4.211 4.320 0.000 0.000 0.207 28 K C 1.865 178.448 176.600 -0.029 0.000 1.048 28 K CA 0.984 57.255 56.287 -0.026 0.000 0.930 28 K CB -0.061 32.426 32.500 -0.022 0.000 0.716 28 K HN 0.062 nan 8.250 nan 0.000 0.444 29 K N 0.425 120.807 120.400 -0.030 0.000 2.155 29 K HA -0.107 4.213 4.320 0.000 0.000 0.203 29 K C 2.117 178.689 176.600 -0.047 0.000 1.052 29 K CA 0.660 56.927 56.287 -0.033 0.000 0.948 29 K CB -0.084 32.399 32.500 -0.029 0.000 0.728 29 K HN 0.184 nan 8.250 nan 0.000 0.448 30 R N 1.902 122.371 120.500 -0.052 0.000 2.115 30 R HA -0.095 4.245 4.340 0.000 0.000 0.230 30 R C 1.677 177.932 176.300 -0.074 0.000 1.111 30 R CA 1.345 57.402 56.100 -0.071 0.000 0.976 30 R CB 0.054 30.316 30.300 -0.063 0.000 0.870 30 R HN 0.197 nan 8.270 nan 0.000 0.445 31 E N 0.801 120.969 120.200 -0.053 0.000 2.047 31 E HA -0.189 4.161 4.350 0.000 0.000 0.191 31 E C 2.105 178.681 176.600 -0.040 0.000 0.987 31 E CA 1.219 57.593 56.400 -0.044 0.000 0.799 31 E CB -0.174 29.506 29.700 -0.034 0.000 0.752 31 E HN 0.336 nan 8.360 nan 0.000 0.449 32 L N 0.966 122.167 121.223 -0.036 0.000 2.043 32 L HA -0.221 4.119 4.340 0.000 0.000 0.212 32 L C 2.583 179.440 176.870 -0.022 0.000 1.075 32 L CA 1.088 55.914 54.840 -0.023 0.000 0.752 32 L CB -0.146 41.902 42.059 -0.019 0.000 0.891 32 L HN 0.306 nan 8.230 nan 0.000 0.432 33 M N -0.681 118.882 119.600 -0.061 0.000 2.213 33 M HA -0.255 4.225 4.480 0.000 0.000 0.263 33 M C 1.971 178.177 176.300 -0.157 0.000 1.062 33 M CA 1.831 57.063 55.300 -0.113 0.000 1.105 33 M CB -0.140 32.343 32.600 -0.195 0.000 1.385 33 M HN 0.257 nan 8.290 nan 0.000 0.417 34 E N 0.455 120.583 120.200 -0.120 0.000 2.072 34 E HA -0.119 4.231 4.350 0.000 0.000 0.190 34 E C 1.901 178.532 176.600 0.052 0.000 0.982 34 E CA 1.144 57.501 56.400 -0.072 0.000 0.803 34 E CB -0.309 29.358 29.700 -0.054 0.000 0.755 34 E HN 0.548 nan 8.360 nan 0.000 0.453 35 L N 0.373 121.619 121.223 0.038 0.000 2.012 35 L HA -0.226 4.114 4.340 0.000 0.000 0.210 35 L C 2.666 179.600 176.870 0.106 0.000 1.073 35 L CA 1.639 56.515 54.840 0.060 0.000 0.748 35 L CB -0.452 41.627 42.059 0.032 0.000 0.891 35 L HN 0.138 nan 8.230 nan 0.000 0.431 36 R N -0.648 119.930 120.500 0.130 0.000 2.096 36 R HA -0.191 4.149 4.340 0.000 0.000 0.240 36 R C 2.104 178.559 176.300 0.259 0.000 1.139 36 R CA 1.423 57.630 56.100 0.178 0.000 0.952 36 R CB -0.691 29.733 30.300 0.206 0.000 0.854 36 R HN 0.196 nan 8.270 nan 0.000 0.436 37 F N 1.553 121.504 119.950 0.002 0.000 2.664 37 F HA -0.091 4.436 4.527 0.000 0.000 0.297 37 F C 2.004 177.806 175.800 0.004 0.000 1.164 37 F CA 0.980 58.982 58.000 0.003 0.000 1.472 37 F CB -0.147 38.854 39.000 0.002 0.000 1.108 37 F HN 0.124 nan 8.300 nan 0.000 0.596 38 Q N -1.859 118.035 119.800 0.156 0.000 2.477 38 Q HA 0.236 4.576 4.340 0.000 0.000 0.252 38 Q C 2.385 178.416 176.000 0.051 0.000 0.869 38 Q CA 0.654 56.508 55.803 0.085 0.000 0.969 38 Q CB -0.223 28.564 28.738 0.081 0.000 1.144 38 Q HN 0.253 nan 8.270 nan 0.000 0.577 39 A N 1.882 124.737 122.820 0.059 0.000 1.972 39 A HA -0.202 4.118 4.320 0.000 0.000 0.219 39 A C 2.302 179.897 177.584 0.018 0.000 1.169 39 A CA 1.992 54.053 52.037 0.040 0.000 0.635 39 A CB -0.477 18.551 19.000 0.047 0.000 0.810 39 A HN 0.423 nan 8.150 nan 0.000 0.446 40 S N 1.412 117.115 115.700 0.004 0.000 2.355 40 S HA -0.180 4.290 4.470 0.000 0.000 0.210 40 S C 1.905 176.479 174.600 -0.042 0.000 1.035 40 S CA 1.233 59.410 58.200 -0.039 0.000 1.011 40 S CB -1.393 61.743 63.200 -0.107 0.000 1.000 40 S HN 0.972 nan 8.310 nan 0.000 0.423 41 I N 0.569 121.107 120.570 -0.053 0.000 2.874 41 I HA 0.066 4.236 4.170 0.000 0.000 0.271 41 I C 1.638 177.745 176.117 -0.018 0.000 1.263 41 I CA 0.760 62.036 61.300 -0.041 0.000 1.443 41 I CB -2.139 35.843 38.000 -0.029 0.000 1.100 41 I HN 0.630 nan 8.210 nan 0.000 0.480 42 G N 1.516 110.311 108.800 -0.009 0.000 2.583 42 G HA2 -0.475 3.485 3.960 0.000 0.000 0.292 42 G HA3 -0.475 3.485 3.960 0.000 0.000 0.292 42 G C 0.262 175.166 174.900 0.006 0.000 1.203 42 G CA 0.726 45.826 45.100 0.001 0.000 0.987 42 G HN 0.627 nan 8.290 nan 0.000 0.554 43 Q N -0.529 119.274 119.800 0.004 0.000 2.255 43 Q HA 0.027 4.367 4.340 0.000 0.000 0.372 43 Q C 0.479 176.487 176.000 0.012 0.000 1.224 43 Q CA 1.370 57.177 55.803 0.007 0.000 1.182 43 Q CB -0.773 27.966 28.738 0.003 0.000 1.444 43 Q HN 0.924 nan 8.270 nan 0.000 0.360 44 L N -0.593 120.641 121.223 0.018 0.000 3.149 44 L HA 0.165 4.505 4.340 0.000 0.000 0.369 44 L C -0.892 175.998 176.870 0.034 0.000 1.225 44 L CA 0.380 55.235 54.840 0.025 0.000 0.991 44 L CB -0.338 41.738 42.059 0.028 0.000 1.171 44 L HN 0.216 nan 8.230 nan 0.000 0.539 45 S N 0.185 115.906 115.700 0.034 0.000 2.627 45 S HA 0.681 5.151 4.470 0.000 0.000 0.268 45 S C -1.946 172.684 174.600 0.050 0.000 1.130 45 S CA -0.304 57.923 58.200 0.045 0.000 0.819 45 S CB 1.618 64.847 63.200 0.049 0.000 1.100 45 S HN 0.173 nan 8.310 nan 0.000 0.465 46 Q N 2.834 122.680 119.800 0.076 0.000 2.397 46 Q HA 0.375 4.715 4.340 0.000 0.000 0.260 46 Q C 0.639 176.748 176.000 0.182 0.000 1.002 46 Q CA -0.686 55.179 55.803 0.104 0.000 0.716 46 Q CB 1.288 30.094 28.738 0.113 0.000 1.258 46 Q HN 0.777 nan 8.270 nan 0.000 0.477 47 N N 2.289 121.065 118.700 0.126 0.000 1.763 47 N HA -0.351 4.389 4.740 0.000 0.000 0.135 47 N C 1.321 176.950 175.510 0.197 0.000 0.598 47 N CA 2.635 55.763 53.050 0.130 0.000 0.814 47 N CB -1.071 37.466 38.487 0.085 0.000 0.800 47 N HN 0.827 nan 8.380 nan 0.000 1.264 48 H N 1.188 120.263 119.070 0.008 0.000 2.523 48 H HA -0.044 4.512 4.556 0.000 0.000 0.296 48 H C 1.411 176.743 175.328 0.007 0.000 1.106 48 H CA 1.712 57.764 56.048 0.007 0.000 1.230 48 H CB -0.353 29.412 29.762 0.005 0.000 1.359 48 H HN 0.240 nan 8.280 nan 0.000 0.552 49 K N 0.478 120.768 120.400 -0.183 0.000 2.283 49 K HA 0.040 4.360 4.320 0.000 0.000 0.202 49 K C 2.261 178.789 176.600 -0.120 0.000 1.048 49 K CA 0.799 56.913 56.287 -0.287 0.000 0.948 49 K CB 0.057 32.505 32.500 -0.087 0.000 0.742 49 K HN 0.438 nan 8.250 nan 0.000 0.458 50 I N 0.440 120.987 120.570 -0.038 0.000 2.499 50 I HA -0.153 4.017 4.170 0.000 0.000 0.243 50 I C 2.116 178.224 176.117 -0.014 0.000 1.085 50 I CA 0.431 61.723 61.300 -0.013 0.000 1.422 50 I CB -0.129 37.882 38.000 0.018 0.000 1.165 50 I HN 0.040 nan 8.210 nan 0.000 0.440 51 R N 0.490 120.991 120.500 0.001 0.000 2.357 51 R HA -0.085 4.255 4.340 0.000 0.000 0.202 51 R C 0.958 177.250 176.300 -0.013 0.000 1.047 51 R CA 1.079 57.181 56.100 0.005 0.000 1.034 51 R CB -0.339 29.975 30.300 0.024 0.000 0.875 51 R HN 0.283 nan 8.270 nan 0.000 0.473 52 D N 0.706 121.077 120.400 -0.048 0.000 2.414 52 D HA 0.029 4.669 4.640 0.000 0.000 0.237 52 D C 1.813 178.078 176.300 -0.058 0.000 0.975 52 D CA 0.466 54.423 54.000 -0.073 0.000 0.917 52 D CB 0.061 40.760 40.800 -0.168 0.000 1.061 52 D HN 0.164 nan 8.370 nan 0.000 0.480 53 L N 0.802 121.988 121.223 -0.061 0.000 2.056 53 L HA -0.138 4.202 4.340 0.000 0.000 0.207 53 L C 2.238 179.092 176.870 -0.028 0.000 1.078 53 L CA 1.028 55.842 54.840 -0.044 0.000 0.749 53 L CB -0.085 41.949 42.059 -0.042 0.000 0.901 53 L HN -0.045 nan 8.230 nan 0.000 0.433 54 K N 0.290 120.677 120.400 -0.021 0.000 2.030 54 K HA -0.304 4.016 4.320 0.000 0.000 0.222 54 K C 2.038 178.632 176.600 -0.011 0.000 1.056 54 K CA 2.065 58.345 56.287 -0.011 0.000 0.957 54 K CB -0.599 31.898 32.500 -0.005 0.000 0.727 54 K HN 0.311 nan 8.250 nan 0.000 0.452 55 R N 0.953 121.446 120.500 -0.012 0.000 2.152 55 R HA -0.100 4.240 4.340 0.000 0.000 0.232 55 R C 2.555 178.847 176.300 -0.012 0.000 1.117 55 R CA 1.146 57.240 56.100 -0.010 0.000 0.981 55 R CB -0.125 30.171 30.300 -0.008 0.000 0.870 55 R HN 0.371 nan 8.270 nan 0.000 0.451 56 Q N 0.196 119.986 119.800 -0.017 0.000 2.030 56 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 56 Q C 2.042 178.034 176.000 -0.014 0.000 0.986 56 Q CA 1.404 57.197 55.803 -0.017 0.000 0.843 56 Q CB -0.124 28.601 28.738 -0.023 0.000 0.904 56 Q HN 0.312 nan 8.270 nan 0.000 0.420 57 I N 0.733 121.294 120.570 -0.014 0.000 2.248 57 I HA -0.296 3.874 4.170 0.000 0.000 0.248 57 I C 2.368 178.480 176.117 -0.009 0.000 1.107 57 I CA 1.513 62.806 61.300 -0.012 0.000 1.373 57 I CB -1.804 36.189 38.000 -0.012 0.000 1.055 57 I HN 0.132 nan 8.210 nan 0.000 0.418 58 A N 1.128 123.943 122.820 -0.008 0.000 1.845 58 A HA -0.205 4.115 4.320 0.000 0.000 0.215 58 A C 2.560 180.140 177.584 -0.006 0.000 1.195 58 A CA 1.579 53.612 52.037 -0.006 0.000 0.616 58 A CB -0.692 18.305 19.000 -0.005 0.000 0.832 58 A HN 0.282 nan 8.150 nan 0.000 0.443 59 R N -0.691 119.805 120.500 -0.007 0.000 2.103 59 R HA -0.163 4.177 4.340 0.000 0.000 0.234 59 R C 2.213 178.509 176.300 -0.006 0.000 1.132 59 R CA 1.862 57.959 56.100 -0.006 0.000 0.925 59 R CB -0.816 29.480 30.300 -0.007 0.000 0.842 59 R HN 0.543 nan 8.270 nan 0.000 0.430 60 L N 0.726 121.944 121.223 -0.008 0.000 1.991 60 L HA -0.308 4.032 4.340 0.000 0.000 0.221 60 L C 2.558 179.424 176.870 -0.007 0.000 1.079 60 L CA 1.652 56.488 54.840 -0.008 0.000 0.778 60 L CB -0.661 41.392 42.059 -0.010 0.000 0.893 60 L HN 0.277 nan 8.230 nan 0.000 0.437 61 L N -1.146 120.073 121.223 -0.007 0.000 2.012 61 L HA -0.233 4.107 4.340 0.000 0.000 0.210 61 L C 2.611 179.478 176.870 -0.005 0.000 1.073 61 L CA 1.683 56.520 54.840 -0.006 0.000 0.748 61 L CB -0.956 41.100 42.059 -0.006 0.000 0.891 61 L HN 0.275 nan 8.230 nan 0.000 0.431 62 T N -0.506 114.046 114.554 -0.004 0.000 2.802 62 T HA -0.173 4.177 4.350 0.000 0.000 0.269 62 T C 1.871 176.569 174.700 -0.003 0.000 1.062 62 T CA 1.351 63.449 62.100 -0.003 0.000 1.133 62 T CB -0.116 68.750 68.868 -0.003 0.000 0.852 62 T HN 0.090 nan 8.240 nan 0.000 0.485 63 V N 1.035 120.946 119.914 -0.004 0.000 2.331 63 V HA 0.029 4.149 4.120 0.000 0.000 0.242 63 V C 2.369 178.460 176.094 -0.004 0.000 1.034 63 V CA 0.923 63.220 62.300 -0.004 0.000 1.027 63 V CB -0.606 31.214 31.823 -0.004 0.000 0.667 63 V HN 0.421 nan 8.190 nan 0.000 0.457 64 L N 0.419 121.639 121.223 -0.004 0.000 2.089 64 L HA -0.306 4.034 4.340 0.000 0.000 0.213 64 L C 2.221 179.088 176.870 -0.004 0.000 1.079 64 L CA 2.332 57.170 54.840 -0.004 0.000 0.758 64 L CB -0.486 41.570 42.059 -0.005 0.000 0.891 64 L HN 0.468 nan 8.230 nan 0.000 0.433 65 N N 0.140 118.838 118.700 -0.003 0.000 2.051 65 N HA -0.235 4.505 4.740 0.000 0.000 0.192 65 N C 1.616 177.125 175.510 -0.003 0.000 1.049 65 N CA 1.738 54.786 53.050 -0.003 0.000 0.845 65 N CB -0.299 38.187 38.487 -0.003 0.000 1.031 65 N HN 0.477 nan 8.380 nan 0.000 0.425 66 E N 0.954 121.153 120.200 -0.002 0.000 2.197 66 E HA -0.313 4.037 4.350 0.000 0.000 0.205 66 E C 1.267 177.865 176.600 -0.002 0.000 1.029 66 E CA 1.263 57.662 56.400 -0.002 0.000 0.828 66 E CB -0.167 29.532 29.700 -0.002 0.000 0.737 66 E HN 0.240 nan 8.360 nan 0.000 0.464 67 K N 0.684 121.082 120.400 -0.002 0.000 1.973 67 K HA -0.051 4.269 4.320 0.000 0.000 0.210 67 K C 2.179 178.778 176.600 -0.002 0.000 1.045 67 K CA 1.160 57.445 56.287 -0.002 0.000 0.937 67 K CB -0.442 32.056 32.500 -0.003 0.000 0.721 67 K HN 0.165 nan 8.250 nan 0.000 0.438 68 R N 1.257 121.756 120.500 -0.002 0.000 2.228 68 R HA -0.167 4.173 4.340 0.000 0.000 0.259 68 R C 1.467 177.766 176.300 -0.002 0.000 1.183 68 R CA 1.034 57.132 56.100 -0.002 0.000 1.002 68 R CB -0.785 29.514 30.300 -0.002 0.000 0.879 68 R HN 0.324 nan 8.270 nan 0.000 0.467 69 R N 2.025 122.523 120.500 -0.002 0.000 4.160 69 R HA -0.034 4.306 4.340 0.000 0.000 0.216 69 R C 1.065 177.364 176.300 -0.001 0.000 2.009 69 R CA 0.345 56.444 56.100 -0.002 0.000 1.664 69 R CB -0.196 30.104 30.300 -0.001 0.000 1.216 69 R HN 0.540 nan 8.270 nan 0.000 0.648 70 Q N -2.990 116.809 119.800 -0.002 0.000 1.246 70 Q HA 0.018 4.358 4.340 0.000 0.000 0.131 70 Q C 0.146 176.145 176.000 -0.002 0.000 0.609 70 Q CA -0.365 55.437 55.803 -0.001 0.000 0.605 70 Q CB 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