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 2e5l_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.062 122.632 120.570 0.001 0.000 2.308 4 I HA 0.186 4.356 4.170 0.000 0.000 0.293 4 I C 0.429 176.547 176.117 0.001 0.000 1.078 4 I CA -0.392 60.908 61.300 0.000 0.000 1.292 4 I CB 0.513 38.513 38.000 -0.000 0.000 1.423 4 I HN 0.218 nan 8.210 nan 0.000 0.493 5 R N 7.846 128.347 120.500 0.001 0.000 2.216 5 R HA 0.490 4.830 4.340 0.000 0.000 0.332 5 R C -0.929 175.372 176.300 0.002 0.000 1.056 5 R CA -0.343 55.759 56.100 0.002 0.000 0.901 5 R CB 0.531 30.833 30.300 0.002 0.000 1.039 5 R HN 0.598 nan 8.270 nan 0.000 0.456 6 I N 4.874 125.445 120.570 0.003 0.000 2.382 6 I HA 0.280 4.450 4.170 0.000 0.000 0.286 6 I C -0.126 175.994 176.117 0.004 0.000 1.002 6 I CA -0.627 60.674 61.300 0.002 0.000 1.135 6 I CB 1.746 39.746 38.000 0.001 0.000 1.288 6 I HN 0.416 nan 8.210 nan 0.000 0.448 7 K N 6.908 127.310 120.400 0.003 0.000 2.138 7 K HA 0.695 5.015 4.320 0.000 0.000 0.263 7 K C -1.294 175.308 176.600 0.004 0.000 0.965 7 K CA -0.624 55.667 56.287 0.007 0.000 0.868 7 K CB 1.550 34.054 32.500 0.006 0.000 1.083 7 K HN 0.556 nan 8.250 nan 0.000 0.443 8 L N 5.875 127.105 121.223 0.011 0.000 2.427 8 L HA 0.414 4.754 4.340 0.000 0.000 0.264 8 L C -0.558 176.325 176.870 0.021 0.000 0.989 8 L CA -0.743 54.102 54.840 0.008 0.000 0.865 8 L CB 1.341 43.406 42.059 0.009 0.000 1.209 8 L HN 0.589 nan 8.230 nan 0.000 0.430 9 R N 2.227 122.730 120.500 0.006 0.000 2.294 9 R HA 0.886 5.226 4.340 0.000 0.000 0.319 9 R C -0.327 175.961 176.300 -0.020 0.000 0.984 9 R CA -0.605 55.504 56.100 0.015 0.000 0.861 9 R CB 1.970 32.267 30.300 -0.005 0.000 1.104 9 R HN 0.537 nan 8.270 nan 0.000 0.451 10 G N 1.191 110.018 108.800 0.045 0.000 2.660 10 G HA2 0.392 4.352 3.960 0.000 0.000 0.290 10 G HA3 0.392 4.352 3.960 0.000 0.000 0.290 10 G C -0.652 174.398 174.900 0.250 0.000 1.432 10 G CA -0.900 44.202 45.100 0.003 0.000 0.807 10 G HN 0.540 nan 8.290 nan 0.000 0.485 11 F N -0.909 119.118 119.950 0.128 0.000 2.446 11 F HA 0.196 4.723 4.527 0.000 0.000 0.292 11 F C 0.902 176.811 175.800 0.181 0.000 1.096 11 F CA -0.046 58.059 58.000 0.176 0.000 1.438 11 F CB 0.858 39.923 39.000 0.109 0.000 1.107 11 F HN 0.270 nan 8.300 nan 0.000 0.546 12 D N -0.204 120.346 120.400 0.251 0.000 2.303 12 D HA 0.037 4.677 4.640 0.000 0.000 0.236 12 D C 1.097 177.354 176.300 -0.072 0.000 1.068 12 D CA -0.306 53.746 54.000 0.086 0.000 0.830 12 D CB 0.561 41.382 40.800 0.034 0.000 1.109 12 D HN 0.183 nan 8.370 nan 0.000 0.496 13 H N 3.567 122.477 119.070 -0.267 0.000 2.521 13 H HA 0.014 4.570 4.556 0.000 0.000 0.286 13 H C 0.644 175.887 175.328 -0.143 0.000 1.034 13 H CA 0.812 56.655 56.048 -0.342 0.000 1.278 13 H CB 0.344 29.833 29.762 -0.456 0.000 1.386 13 H HN 0.346 nan 8.280 nan 0.000 0.567 14 K N 0.122 120.120 120.400 -0.670 0.000 2.076 14 K HA -0.055 4.265 4.320 0.000 0.000 0.204 14 K C 2.302 178.784 176.600 -0.196 0.000 1.051 14 K CA 1.162 57.185 56.287 -0.439 0.000 0.949 14 K CB 0.013 32.279 32.500 -0.390 0.000 0.726 14 K HN 0.167 nan 8.250 nan 0.000 0.443 15 T N 1.549 116.015 114.554 -0.147 0.000 2.788 15 T HA -0.041 4.309 4.350 0.000 0.000 0.268 15 T C 1.756 176.422 174.700 -0.057 0.000 1.044 15 T CA 0.844 62.899 62.100 -0.076 0.000 1.139 15 T CB 0.024 68.867 68.868 -0.042 0.000 0.867 15 T HN 0.058 nan 8.240 nan 0.000 0.454 16 L N 0.190 121.378 121.223 -0.058 0.000 2.034 16 L HA -0.002 4.338 4.340 0.000 0.000 0.203 16 L C 2.619 179.472 176.870 -0.028 0.000 1.074 16 L CA 1.315 56.137 54.840 -0.030 0.000 0.748 16 L CB -0.775 41.278 42.059 -0.010 0.000 0.905 16 L HN 0.181 nan 8.230 nan 0.000 0.439 17 D N 0.450 120.828 120.400 -0.037 0.000 2.204 17 D HA -0.260 4.380 4.640 0.000 0.000 0.189 17 D C 2.071 178.358 176.300 -0.023 0.000 1.006 17 D CA 1.982 55.970 54.000 -0.021 0.000 0.855 17 D CB 0.029 40.812 40.800 -0.027 0.000 0.946 17 D HN 0.331 nan 8.370 nan 0.000 0.448 18 A N 0.031 122.828 122.820 -0.038 0.000 1.845 18 A HA -0.191 4.129 4.320 0.000 0.000 0.215 18 A C 2.387 179.958 177.584 -0.021 0.000 1.195 18 A CA 2.567 54.586 52.037 -0.030 0.000 0.616 18 A CB -1.093 17.885 19.000 -0.038 0.000 0.832 18 A HN 0.264 nan 8.150 nan 0.000 0.443 19 S N -0.599 115.087 115.700 -0.023 0.000 2.387 19 S HA -0.093 4.377 4.470 0.000 0.000 0.230 19 S C 1.989 176.582 174.600 -0.012 0.000 1.035 19 S CA 1.628 59.817 58.200 -0.018 0.000 1.014 19 S CB -0.418 62.770 63.200 -0.020 0.000 0.836 19 S HN 0.834 nan 8.310 nan 0.000 0.466 20 A N -0.030 122.785 122.820 -0.009 0.000 2.119 20 A HA 0.072 4.392 4.320 0.000 0.000 0.216 20 A C 1.984 179.567 177.584 -0.002 0.000 1.152 20 A CA 1.167 53.202 52.037 -0.003 0.000 0.708 20 A CB -0.449 18.552 19.000 0.003 0.000 0.805 20 A HN 0.685 nan 8.150 nan 0.000 0.460 21 Q N 0.001 119.798 119.800 -0.005 0.000 2.123 21 Q HA -0.052 4.288 4.340 0.000 0.000 0.196 21 Q C 1.725 177.722 176.000 -0.005 0.000 0.958 21 Q CA 1.142 56.943 55.803 -0.004 0.000 0.841 21 Q CB -0.072 28.662 28.738 -0.006 0.000 0.915 21 Q HN 0.609 nan 8.270 nan 0.000 0.455 22 K N 0.020 120.416 120.400 -0.007 0.000 2.152 22 K HA -0.162 4.158 4.320 0.000 0.000 0.206 22 K C 1.700 178.297 176.600 -0.006 0.000 1.048 22 K CA 1.056 57.339 56.287 -0.007 0.000 0.933 22 K CB 0.023 32.517 32.500 -0.010 0.000 0.721 22 K HN 0.217 nan 8.250 nan 0.000 0.447 23 I N -0.021 120.546 120.570 -0.005 0.000 2.584 23 I HA -0.144 4.026 4.170 0.000 0.000 0.255 23 I C 1.946 178.062 176.117 -0.002 0.000 1.145 23 I CA 0.761 62.059 61.300 -0.003 0.000 1.462 23 I CB -0.060 37.938 38.000 -0.003 0.000 1.102 23 I HN -0.147 nan 8.210 nan 0.000 0.433 24 V N 0.121 120.034 119.914 -0.001 0.000 2.453 24 V HA -0.190 3.930 4.120 0.000 0.000 0.247 24 V C 2.331 178.424 176.094 -0.000 0.000 1.048 24 V CA 1.450 63.751 62.300 0.000 0.000 1.049 24 V CB -0.497 31.327 31.823 0.001 0.000 0.672 24 V HN 0.403 nan 8.190 nan 0.000 0.457 25 E N 0.647 120.846 120.200 -0.001 0.000 2.015 25 E HA -0.136 4.214 4.350 0.000 0.000 0.191 25 E C 2.036 178.635 176.600 -0.002 0.000 0.991 25 E CA 1.371 57.770 56.400 -0.002 0.000 0.802 25 E CB -0.296 29.403 29.700 -0.002 0.000 0.759 25 E HN 0.528 nan 8.360 nan 0.000 0.447 26 A N 0.441 123.260 122.820 -0.002 0.000 2.261 26 A HA 0.222 4.542 4.320 0.000 0.000 0.208 26 A C 1.748 179.331 177.584 -0.002 0.000 1.223 26 A CA 0.874 52.909 52.037 -0.002 0.000 0.833 26 A CB -0.212 18.787 19.000 -0.003 0.000 0.830 26 A HN 0.260 nan 8.150 nan 0.000 0.483 27 A N -0.953 121.866 122.820 -0.001 0.000 2.014 27 A HA 0.149 4.469 4.320 0.000 0.000 0.210 27 A C 2.088 179.672 177.584 -0.000 0.000 1.188 27 A CA 0.340 52.376 52.037 -0.001 0.000 0.731 27 A CB -0.127 18.873 19.000 -0.000 0.000 0.858 27 A HN 0.266 nan 8.150 nan 0.000 0.464 28 R N 0.087 120.587 120.500 -0.000 0.000 2.246 28 R HA 0.161 4.501 4.340 0.000 0.000 0.199 28 R C 1.786 178.086 176.300 -0.000 0.000 0.984 28 R CA 0.325 56.425 56.100 0.000 0.000 1.015 28 R CB -0.266 30.034 30.300 0.001 0.000 0.930 28 R HN 0.520 nan 8.270 nan 0.000 0.475 29 R N -1.116 119.383 120.500 -0.000 0.000 2.115 29 R HA 0.065 4.405 4.340 0.000 0.000 0.226 29 R C 1.086 177.386 176.300 -0.001 0.000 1.100 29 R CA 1.354 57.453 56.100 -0.001 0.000 0.980 29 R CB 0.201 30.501 30.300 -0.001 0.000 0.875 29 R HN -0.043 nan 8.270 nan 0.000 0.445 30 S N -1.187 114.512 115.700 -0.001 0.000 2.787 30 S HA 0.234 4.704 4.470 0.000 0.000 0.255 30 S C 0.279 174.879 174.600 -0.001 0.000 1.051 30 S CA -0.226 57.973 58.200 -0.001 0.000 1.124 30 S CB 1.733 64.932 63.200 -0.001 0.000 1.104 30 S HN 0.446 nan 8.310 nan 0.000 0.623 31 G N 1.274 110.074 108.800 -0.000 0.000 3.039 31 G HA2 0.844 4.804 3.960 0.000 0.000 0.159 31 G HA3 0.844 4.804 3.960 0.000 0.000 0.159 31 G C -0.962 173.938 174.900 0.000 0.000 1.284 31 G CA -0.224 44.876 45.100 -0.000 0.000 0.996 31 G HN 0.460 nan 8.290 nan 0.000 0.592 32 A N -1.495 121.325 122.820 0.000 0.000 2.572 32 A HA 0.668 4.988 4.320 0.000 0.000 0.295 32 A C -0.110 177.475 177.584 0.001 0.000 1.072 32 A CA -0.232 51.805 52.037 0.001 0.000 0.691 32 A CB 1.115 20.115 19.000 0.001 0.000 1.291 32 A HN 1.157 nan 8.150 nan 0.000 0.404 33 Q N 0.403 120.204 119.800 0.001 0.000 2.879 33 Q HA -0.114 4.226 4.340 0.000 0.000 0.094 33 Q C -1.271 174.730 176.000 0.002 0.000 1.512 33 Q CA 0.606 56.410 55.803 0.002 0.000 0.451 33 Q CB -0.447 28.292 28.738 0.001 0.000 0.650 33 Q HN 0.701 nan 8.270 nan 0.000 0.326 34 V N 4.264 124.180 119.914 0.002 0.000 2.459 34 V HA 0.135 4.255 4.120 0.000 0.000 0.295 34 V C 0.872 176.968 176.094 0.003 0.000 1.029 34 V CA -0.063 62.239 62.300 0.003 0.000 0.874 34 V CB 1.812 33.636 31.823 0.002 0.000 0.985 34 V HN 0.771 nan 8.190 nan 0.000 0.438 35 S N 3.131 118.833 115.700 0.004 0.000 2.547 35 S HA 0.188 4.658 4.470 0.000 0.000 0.235 35 S C 1.053 175.656 174.600 0.006 0.000 0.980 35 S CA 0.789 58.991 58.200 0.005 0.000 0.941 35 S CB -0.578 62.624 63.200 0.005 0.000 0.763 35 S HN 1.514 nan 8.310 nan 0.000 0.532 36 G N 2.149 110.953 108.800 0.006 0.000 2.860 36 G HA2 -0.188 3.772 3.960 0.000 0.000 0.553 36 G HA3 -0.188 3.772 3.960 0.000 0.000 0.553 36 G C -3.154 171.751 174.900 0.009 0.000 1.439 36 G CA -0.775 44.329 45.100 0.007 0.000 0.879 36 G HN 0.207 nan 8.290 nan 0.000 0.545 37 P HA 0.550 nan 4.420 nan 0.000 0.286 37 P C -0.082 177.229 177.300 0.017 0.000 1.269 37 P CA -0.155 62.954 63.100 0.014 0.000 0.787 37 P CB 0.692 32.400 31.700 0.014 0.000 0.920 38 I N 1.887 122.469 120.570 0.020 0.000 2.499 38 I HA 0.511 4.681 4.170 0.000 0.000 0.288 38 I C -2.566 173.569 176.117 0.030 0.000 1.048 38 I CA -3.251 58.063 61.300 0.022 0.000 1.062 38 I CB 2.499 40.509 38.000 0.017 0.000 1.238 38 I HN 0.083 nan 8.210 nan 0.000 0.426 39 P HA 0.198 nan 4.420 nan 0.000 0.275 39 P C -0.026 177.298 177.300 0.040 0.000 1.270 39 P CA -0.390 62.740 63.100 0.050 0.000 0.791 39 P CB 1.872 33.603 31.700 0.051 0.000 1.089 40 L N -0.691 120.558 121.223 0.044 0.000 2.292 40 L HA 0.195 4.535 4.340 0.000 0.000 0.196 40 L C -0.966 175.914 176.870 0.018 0.000 1.246 40 L CA 0.028 54.885 54.840 0.028 0.000 0.864 40 L CB -1.997 40.078 42.059 0.026 0.000 1.044 40 L HN 0.367 nan 8.230 nan 0.000 0.504 41 P HA -0.211 nan 4.420 nan 0.000 0.299 41 P C -1.226 176.078 177.300 0.008 0.000 1.969 41 P CA 0.678 63.781 63.100 0.004 0.000 1.765 41 P CB -0.175 31.524 31.700 -0.002 0.000 0.238 42 T N -0.391 114.148 114.554 -0.025 0.000 4.045 42 T HA 0.308 4.658 4.350 0.000 0.000 0.399 42 T C -0.745 173.895 174.700 -0.100 0.000 1.270 42 T CA -0.908 61.145 62.100 -0.079 0.000 1.126 42 T CB 0.870 69.644 68.868 -0.156 0.000 1.272 42 T HN 0.447 nan 8.240 nan 0.000 0.472 43 R N 1.725 122.176 120.500 -0.082 0.000 2.312 43 R HA 0.739 5.079 4.340 0.000 0.000 0.311 43 R C -0.388 175.858 176.300 -0.091 0.000 1.004 43 R CA -0.751 55.308 56.100 -0.070 0.000 0.902 43 R CB 1.466 31.747 30.300 -0.032 0.000 1.073 43 R HN 0.378 nan 8.270 nan 0.000 0.457 44 V N 3.538 123.389 119.914 -0.105 0.000 2.713 44 V HA 0.458 4.578 4.120 0.000 0.000 0.307 44 V C 0.149 176.148 176.094 -0.157 0.000 1.052 44 V CA -0.973 61.251 62.300 -0.127 0.000 0.967 44 V CB 1.771 33.515 31.823 -0.131 0.000 1.019 44 V HN 0.633 nan 8.190 nan 0.000 0.459 45 R N 3.257 123.625 120.500 -0.220 0.000 2.363 45 R HA 0.421 4.761 4.340 0.000 0.000 0.297 45 R C -0.325 175.520 176.300 -0.758 0.000 1.208 45 R CA -0.646 55.209 56.100 -0.409 0.000 1.121 45 R CB 0.800 30.902 30.300 -0.328 0.000 1.124 45 R HN 0.579 nan 8.270 nan 0.000 0.561 46 R N 1.545 121.709 120.500 -0.560 0.000 2.694 46 R HA 0.264 4.604 4.340 0.000 0.000 0.268 46 R C -0.137 175.757 176.300 -0.677 0.000 1.061 46 R CA 0.299 56.124 56.100 -0.458 0.000 1.133 46 R CB 0.311 30.462 30.300 -0.248 0.000 1.020 46 R HN 0.309 nan 8.270 nan 0.000 0.475 47 F N -0.397 119.626 119.950 0.121 0.000 2.745 47 F HA 0.181 4.708 4.527 0.000 0.000 0.343 47 F C -0.060 175.872 175.800 0.219 0.000 1.196 47 F CA -0.652 57.452 58.000 0.174 0.000 1.021 47 F CB 2.029 41.173 39.000 0.240 0.000 1.297 47 F HN 0.199 nan 8.300 nan 0.000 0.486 48 T N 3.660 118.408 114.554 0.324 0.000 2.910 48 T HA 0.470 4.820 4.350 0.000 0.000 0.323 48 T C -0.070 174.720 174.700 0.151 0.000 1.091 48 T CA -0.329 61.915 62.100 0.240 0.000 0.960 48 T CB 0.529 69.525 68.868 0.212 0.000 1.024 48 T HN 0.166 nan 8.240 nan 0.000 0.509 49 V N 4.122 124.115 119.914 0.132 0.000 2.850 49 V HA 0.528 4.648 4.120 0.000 0.000 0.315 49 V C 0.294 176.403 176.094 0.025 0.000 1.064 49 V CA -1.134 61.232 62.300 0.109 0.000 0.979 49 V CB 1.994 33.934 31.823 0.195 0.000 1.039 49 V HN 0.718 nan 8.190 nan 0.000 0.452 50 I N 2.736 123.325 120.570 0.031 0.000 2.472 50 I HA 0.354 4.524 4.170 0.000 0.000 0.290 50 I C 1.393 177.532 176.117 0.036 0.000 1.016 50 I CA -0.351 60.958 61.300 0.014 0.000 1.348 50 I CB 1.041 39.057 38.000 0.026 0.000 1.417 50 I HN 0.663 nan 8.210 nan 0.000 0.521 51 R N 3.743 124.254 120.500 0.018 0.000 2.064 51 R HA -0.012 4.328 4.340 0.000 0.000 0.228 51 R C 1.110 177.453 176.300 0.071 0.000 1.144 51 R CA 1.000 57.118 56.100 0.031 0.000 0.932 51 R CB -0.523 29.771 30.300 -0.009 0.000 0.833 51 R HN 0.796 nan 8.270 nan 0.000 0.429 52 G N 1.867 110.732 108.800 0.107 0.000 2.442 52 G HA2 0.113 4.073 3.960 0.000 0.000 0.249 52 G HA3 0.113 4.073 3.960 0.000 0.000 0.249 52 G C -1.645 173.368 174.900 0.188 0.000 1.263 52 G CA -0.980 44.232 45.100 0.185 0.000 0.846 52 G HN 0.190 nan 8.290 nan 0.000 0.555 53 P HA -0.019 nan 4.420 nan 0.000 0.245 53 P C 0.858 178.269 177.300 0.185 0.000 1.212 53 P CA 0.154 63.338 63.100 0.141 0.000 0.774 53 P CB 0.249 32.021 31.700 0.120 0.000 0.999 54 F N 2.668 122.648 119.950 0.050 0.000 2.135 54 F HA 0.180 4.707 4.527 0.000 0.000 0.280 54 F C 0.457 176.182 175.800 -0.126 0.000 1.109 54 F CA 0.963 58.941 58.000 -0.036 0.000 1.163 54 F CB 0.053 39.024 39.000 -0.049 0.000 1.062 54 F HN -0.144 nan 8.300 nan 0.000 0.496 55 K N 0.518 120.456 120.400 -0.771 0.000 2.132 55 K HA 0.110 4.430 4.320 0.000 0.000 0.377 55 K C -2.070 174.095 176.600 -0.725 0.000 1.694 55 K CA -0.434 55.366 56.287 -0.812 0.000 1.105 55 K CB -1.177 30.635 32.500 -1.146 0.000 1.396 55 K HN 0.365 nan 8.250 nan 0.000 0.463 56 H N 4.137 123.142 119.070 -0.108 0.000 2.895 56 H HA 0.082 4.638 4.556 0.000 0.000 0.282 56 H C 0.236 175.535 175.328 -0.049 0.000 1.338 56 H CA -0.578 55.445 56.048 -0.042 0.000 1.595 56 H CB 1.681 31.451 29.762 0.013 0.000 1.771 56 H HN 0.735 nan 8.280 nan 0.000 0.573 57 K N 0.858 121.269 120.400 0.018 0.000 2.113 57 K HA -0.146 4.174 4.320 0.000 0.000 0.208 57 K C 0.305 176.909 176.600 0.005 0.000 1.047 57 K CA 1.724 58.009 56.287 -0.003 0.000 0.928 57 K CB 0.174 32.661 32.500 -0.021 0.000 0.716 57 K HN 0.183 nan 8.250 nan 0.000 0.446 58 D N 0.782 121.194 120.400 0.021 0.000 2.390 58 D HA -0.009 4.631 4.640 0.000 0.000 0.235 58 D C 0.858 177.148 176.300 -0.016 0.000 1.040 58 D CA 0.354 54.355 54.000 0.002 0.000 0.923 58 D CB 0.387 41.192 40.800 0.010 0.000 0.886 58 D HN 0.294 nan 8.370 nan 0.000 0.532 59 S N -0.006 115.690 115.700 -0.006 0.000 2.310 59 S HA 0.097 4.567 4.470 0.000 0.000 0.176 59 S C 0.191 174.740 174.600 -0.084 0.000 1.002 59 S CA -0.123 58.054 58.200 -0.038 0.000 1.105 59 S CB 0.423 63.617 63.200 -0.011 0.000 0.852 59 S HN 0.169 nan 8.310 nan 0.000 0.475 60 R N 1.589 122.039 120.500 -0.083 0.000 1.470 60 R HA -0.133 4.207 4.340 0.000 0.000 0.398 60 R C -0.826 175.320 176.300 -0.258 0.000 1.311 60 R CA 0.311 56.318 56.100 -0.154 0.000 1.214 60 R CB -0.598 29.588 30.300 -0.189 0.000 3.485 60 R HN 0.540 nan 8.270 nan 0.000 0.483 61 E N 2.477 122.522 120.200 -0.258 0.000 2.191 61 E HA 0.228 4.578 4.350 0.000 0.000 0.278 61 E C -0.885 175.413 176.600 -0.503 0.000 0.972 61 E CA -0.745 55.418 56.400 -0.394 0.000 0.804 61 E CB 0.863 30.329 29.700 -0.390 0.000 1.110 61 E HN 0.491 nan 8.360 nan 0.000 0.394 62 H N 3.262 122.068 119.070 -0.440 0.000 2.517 62 H HA 0.310 4.866 4.556 0.000 0.000 0.317 62 H C -1.004 174.056 175.328 -0.447 0.000 1.080 62 H CA -0.488 55.369 56.048 -0.318 0.000 1.301 62 H CB 0.727 30.397 29.762 -0.154 0.000 1.425 62 H HN 0.332 nan 8.280 nan 0.000 0.471 63 F N 1.822 121.933 119.950 0.268 0.000 2.551 63 F HA 0.262 4.789 4.527 0.000 0.000 0.316 63 F C 0.045 175.996 175.800 0.252 0.000 1.089 63 F CA -0.894 57.249 58.000 0.238 0.000 0.915 63 F CB 1.957 41.109 39.000 0.253 0.000 1.186 63 F HN 0.585 nan 8.300 nan 0.000 0.456 64 E N 2.288 122.712 120.200 0.373 0.000 2.378 64 E HA 0.764 5.114 4.350 0.000 0.000 0.265 64 E C -1.772 174.918 176.600 0.150 0.000 0.932 64 E CA -1.109 55.384 56.400 0.155 0.000 0.795 64 E CB 3.227 32.948 29.700 0.034 0.000 1.296 64 E HN 0.682 nan 8.360 nan 0.000 0.438 65 L N 1.676 122.908 121.223 0.014 0.000 2.595 65 L HA 0.341 4.681 4.340 0.000 0.000 0.259 65 L C -1.144 175.646 176.870 -0.133 0.000 1.033 65 L CA -0.523 54.272 54.840 -0.075 0.000 0.901 65 L CB 0.855 42.915 42.059 0.001 0.000 1.151 65 L HN 0.610 nan 8.230 nan 0.000 0.453 66 R N 1.287 121.712 120.500 -0.125 0.000 2.298 66 R HA 0.429 4.769 4.340 0.000 0.000 0.310 66 R C -0.649 175.622 176.300 -0.048 0.000 1.068 66 R CA -0.518 55.485 56.100 -0.161 0.000 0.957 66 R CB 0.694 30.827 30.300 -0.278 0.000 1.003 66 R HN 0.262 nan 8.270 nan 0.000 0.454 67 T N 4.125 118.680 114.554 0.002 0.000 3.254 67 T HA 0.155 4.505 4.350 0.000 0.000 0.385 67 T C -0.151 174.601 174.700 0.086 0.000 1.528 67 T CA -0.576 61.664 62.100 0.234 0.000 1.212 67 T CB -0.269 68.731 68.868 0.221 0.000 1.145 67 T HN 0.433 nan 8.240 nan 0.000 0.631 68 H N 2.647 121.816 119.070 0.165 0.000 2.836 68 H HA 0.193 4.749 4.556 0.000 0.000 0.368 68 H C 0.212 175.584 175.328 0.074 0.000 1.164 68 H CA 0.085 56.195 56.048 0.104 0.000 1.425 68 H CB 0.665 30.496 29.762 0.114 0.000 1.414 68 H HN 0.355 nan 8.280 nan 0.000 0.614 69 N N 1.877 120.681 118.700 0.174 0.000 2.352 69 N HA 0.245 4.985 4.740 0.000 0.000 0.291 69 N C -0.468 175.093 175.510 0.086 0.000 1.040 69 N CA -0.659 52.452 53.050 0.101 0.000 0.864 69 N CB 2.171 40.695 38.487 0.061 0.000 1.440 69 N HN 0.380 nan 8.380 nan 0.000 0.483 70 R N 1.204 121.741 120.500 0.063 0.000 2.807 70 R HA 0.581 4.921 4.340 0.000 0.000 0.276 70 R C -0.943 175.375 176.300 0.029 0.000 0.979 70 R CA -0.793 55.334 56.100 0.046 0.000 0.928 70 R CB 1.892 32.217 30.300 0.041 0.000 1.191 70 R HN 0.398 nan 8.270 nan 0.000 0.471 71 L N 1.643 122.880 121.223 0.024 0.000 2.455 71 L HA 0.544 4.884 4.340 0.000 0.000 0.264 71 L C -1.386 175.491 176.870 0.013 0.000 0.968 71 L CA -0.760 54.090 54.840 0.016 0.000 0.827 71 L CB 2.460 44.528 42.059 0.016 0.000 1.317 71 L HN 0.297 nan 8.230 nan 0.000 0.407 72 V N 3.284 123.204 119.914 0.009 0.000 2.488 72 V HA 0.432 4.552 4.120 0.000 0.000 0.293 72 V C -0.815 175.282 176.094 0.005 0.000 1.027 72 V CA -0.837 61.468 62.300 0.007 0.000 0.862 72 V CB 1.980 33.806 31.823 0.005 0.000 1.008 72 V HN 0.611 nan 8.190 nan 0.000 0.428 73 D N 3.652 124.055 120.400 0.005 0.000 2.181 73 D HA 0.677 5.317 4.640 0.000 0.000 0.248 73 D C -0.518 175.783 176.300 0.003 0.000 1.020 73 D CA -0.108 53.894 54.000 0.004 0.000 0.891 73 D CB 2.187 42.990 40.800 0.004 0.000 1.187 73 D HN 0.429 nan 8.370 nan 0.000 0.443 74 I N 3.324 123.895 120.570 0.002 0.000 2.517 74 I HA 0.276 4.446 4.170 0.000 0.000 0.280 74 I C -0.316 175.802 176.117 0.001 0.000 1.061 74 I CA -0.422 60.879 61.300 0.002 0.000 1.091 74 I CB 1.153 39.153 38.000 0.001 0.000 1.205 74 I HN 0.121 nan 8.210 nan 0.000 0.459 75 I N 5.456 126.027 120.570 0.001 0.000 2.577 75 I HA 0.324 4.494 4.170 0.000 0.000 0.300 75 I C 0.112 176.230 176.117 0.001 0.000 0.990 75 I CA -0.570 60.730 61.300 0.001 0.000 1.283 75 I CB 0.877 38.878 38.000 0.001 0.000 1.411 75 I HN 0.595 nan 8.210 nan 0.000 0.515 76 N N 2.805 121.505 118.700 0.001 0.000 2.688 76 N HA -0.096 4.644 4.740 0.000 0.000 0.261 76 N C -2.383 173.127 175.510 0.000 0.000 1.116 76 N CA 0.031 53.081 53.050 0.000 0.000 0.689 76 N CB -1.130 37.357 38.487 0.001 0.000 0.882 76 N HN 0.424 nan 8.380 nan 0.000 0.554 77 P HA 0.205 nan 4.420 nan 0.000 0.276 77 P C -0.240 177.060 177.300 -0.000 0.000 1.264 77 P CA 0.065 63.165 63.100 -0.000 0.000 0.769 77 P CB 0.780 32.480 31.700 -0.000 0.000 0.840 78 N N 2.633 121.333 118.700 -0.000 0.000 2.384 78 N HA 0.192 4.932 4.740 0.000 0.000 0.301 78 N C 1.234 176.743 175.510 -0.001 0.000 1.133 78 N CA -0.671 52.379 53.050 -0.001 0.000 0.853 78 N CB 1.470 39.957 38.487 -0.000 0.000 1.241 78 N HN 0.142 nan 8.380 nan 0.000 0.502 79 R N 1.149 121.649 120.500 -0.001 0.000 2.241 79 R HA -0.114 4.226 4.340 0.000 0.000 0.224 79 R C 1.206 177.505 176.300 -0.001 0.000 1.101 79 R CA 1.007 57.106 56.100 -0.001 0.000 0.995 79 R CB -0.023 30.276 30.300 -0.001 0.000 0.870 79 R HN 0.492 nan 8.270 nan 0.000 0.463 80 K N 0.097 120.496 120.400 -0.001 0.000 2.007 80 K HA -0.034 4.286 4.320 0.000 0.000 0.206 80 K C 1.721 178.321 176.600 -0.001 0.000 1.047 80 K CA 2.060 58.347 56.287 -0.001 0.000 0.937 80 K CB -0.586 31.914 32.500 -0.001 0.000 0.718 80 K HN 0.024 nan 8.250 nan 0.000 0.438 81 T N 1.651 116.204 114.554 -0.001 0.000 2.665 81 T HA -0.148 4.202 4.350 0.000 0.000 0.268 81 T C 1.625 176.324 174.700 -0.002 0.000 1.035 81 T CA 1.834 63.933 62.100 -0.001 0.000 1.151 81 T CB -0.418 68.450 68.868 -0.001 0.000 0.862 81 T HN 0.230 nan 8.240 nan 0.000 0.438 82 I N 1.049 121.618 120.570 -0.002 0.000 3.454 82 I HA -0.013 4.157 4.170 0.000 0.000 0.297 82 I C 2.213 178.329 176.117 -0.002 0.000 1.298 82 I CA 0.681 61.980 61.300 -0.002 0.000 1.297 82 I CB -0.398 37.601 38.000 -0.002 0.000 1.017 82 I HN 0.239 nan 8.210 nan 0.000 0.528 83 E N 0.583 120.782 120.200 -0.002 0.000 2.152 83 E HA -0.083 4.267 4.350 0.000 0.000 0.195 83 E C 2.165 178.763 176.600 -0.003 0.000 0.934 83 E CA 0.417 56.815 56.400 -0.002 0.000 0.869 83 E CB 0.201 29.899 29.700 -0.002 0.000 0.842 83 E HN 0.215 nan 8.360 nan 0.000 0.472 84 Q N 0.104 119.903 119.800 -0.003 0.000 2.124 84 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 84 Q C 1.436 177.434 176.000 -0.003 0.000 0.977 84 Q CA 1.032 56.833 55.803 -0.003 0.000 0.850 84 Q CB 0.083 28.820 28.738 -0.003 0.000 0.901 84 Q HN 0.353 nan 8.270 nan 0.000 0.429 85 L N 0.016 121.237 121.223 -0.003 0.000 2.848 85 L HA 0.155 4.495 4.340 0.000 0.000 0.240 85 L C 1.495 178.363 176.870 -0.004 0.000 1.232 85 L CA -0.364 54.474 54.840 -0.004 0.000 1.031 85 L CB -0.079 41.978 42.059 -0.003 0.000 1.338 85 L HN 0.093 nan 8.230 nan 0.000 0.509 86 M N -0.140 119.458 119.600 -0.004 0.000 2.240 86 M HA 0.110 4.590 4.480 0.000 0.000 0.257 86 M C 0.640 176.937 176.300 -0.005 0.000 1.107 86 M CA 1.810 57.107 55.300 -0.004 0.000 1.169 86 M CB 0.444 33.041 32.600 -0.004 0.000 1.307 86 M HN -0.016 nan 8.290 nan 0.000 0.447 87 T N 1.387 115.938 114.554 -0.005 0.000 3.428 87 T HA 0.452 4.802 4.350 0.000 0.000 0.301 87 T C -0.323 174.373 174.700 -0.006 0.000 1.323 87 T CA -0.232 61.865 62.100 -0.006 0.000 1.647 87 T CB 0.014 68.879 68.868 -0.005 0.000 0.871 87 T HN 0.222 nan 8.240 nan 0.000 0.627 88 L N 2.127 123.346 121.223 -0.006 0.000 3.347 88 L HA 0.293 4.633 4.340 0.000 0.000 0.306 88 L C 0.499 177.365 176.870 -0.008 0.000 1.301 88 L CA -0.501 54.335 54.840 -0.006 0.000 0.985 88 L CB 0.303 42.359 42.059 -0.005 0.000 1.400 88 L HN 0.554 nan 8.230 nan 0.000 0.601 89 D N -0.228 120.167 120.400 -0.009 0.000 2.387 89 D HA 0.316 4.956 4.640 0.000 0.000 0.251 89 D C 0.557 176.851 176.300 -0.011 0.000 1.141 89 D CA -0.413 53.580 54.000 -0.010 0.000 0.987 89 D CB 2.838 43.631 40.800 -0.012 0.000 1.116 89 D HN 0.046 nan 8.370 nan 0.000 0.491 90 L N -1.567 119.648 121.223 -0.013 0.000 2.885 90 L HA 0.131 4.471 4.340 0.000 0.000 0.263 90 L C -1.697 175.164 176.870 -0.015 0.000 1.033 90 L CA -0.551 54.281 54.840 -0.013 0.000 1.051 90 L CB -0.115 41.937 42.059 -0.012 0.000 1.860 90 L HN 0.384 nan 8.230 nan 0.000 0.544 91 P HA 0.139 nan 4.420 nan 0.000 0.272 91 P C -0.183 177.105 177.300 -0.021 0.000 1.223 91 P CA 0.290 63.378 63.100 -0.020 0.000 0.784 91 P CB 1.597 33.282 31.700 -0.024 0.000 0.923 92 T N -0.445 114.098 114.554 -0.019 0.000 2.990 92 T HA 0.160 4.510 4.350 0.000 0.000 0.249 92 T C 1.348 176.032 174.700 -0.026 0.000 1.039 92 T CA 0.650 62.738 62.100 -0.019 0.000 1.036 92 T CB 0.081 68.942 68.868 -0.011 0.000 0.994 92 T HN 0.620 nan 8.240 nan 0.000 0.489 93 G N 1.480 110.265 108.800 -0.026 0.000 3.959 93 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 93 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 93 G C -0.344 174.507 174.900 -0.082 0.000 1.211 93 G CA -0.145 44.929 45.100 -0.043 0.000 1.001 93 G HN 0.297 nan 8.290 nan 0.000 0.561 94 V N -0.144 119.726 119.914 -0.073 0.000 2.656 94 V HA 0.493 4.613 4.120 0.000 0.000 0.307 94 V C -0.676 175.374 176.094 -0.074 0.000 1.051 94 V CA -0.989 61.266 62.300 -0.075 0.000 0.893 94 V CB 2.281 34.077 31.823 -0.044 0.000 0.999 94 V HN 0.385 nan 8.190 nan 0.000 0.426 95 E N 3.657 123.809 120.200 -0.081 0.000 2.212 95 E HA 0.759 5.109 4.350 0.000 0.000 0.268 95 E C -1.549 175.027 176.600 -0.041 0.000 0.902 95 E CA -0.574 55.787 56.400 -0.065 0.000 0.779 95 E CB 1.823 31.473 29.700 -0.084 0.000 1.172 95 E HN 0.637 nan 8.360 nan 0.000 0.409 96 I N 2.417 122.969 120.570 -0.030 0.000 2.730 96 I HA 0.456 4.626 4.170 0.000 0.000 0.298 96 I C -0.545 175.562 176.117 -0.016 0.000 1.089 96 I CA -0.899 60.390 61.300 -0.019 0.000 1.041 96 I CB 2.148 40.139 38.000 -0.016 0.000 1.235 96 I HN 0.415 nan 8.210 nan 0.000 0.423 97 E N 5.205 125.398 120.200 -0.011 0.000 2.304 97 E HA 0.573 4.923 4.350 0.000 0.000 0.277 97 E C -1.472 175.125 176.600 -0.005 0.000 0.898 97 E CA -0.480 55.915 56.400 -0.008 0.000 0.764 97 E CB 3.346 33.042 29.700 -0.007 0.000 1.216 97 E HN 0.443 nan 8.360 nan 0.000 0.419 98 I N 1.880 122.447 120.570 -0.004 0.000 2.569 98 I HA 0.442 4.612 4.170 0.000 0.000 0.296 98 I C -0.370 175.746 176.117 -0.002 0.000 1.028 98 I CA -0.695 60.603 61.300 -0.003 0.000 1.082 98 I CB 1.827 39.826 38.000 -0.003 0.000 1.264 98 I HN 0.107 nan 8.210 nan 0.000 0.429 99 K N 3.310 123.710 120.400 -0.001 0.000 2.565 99 K HA 0.507 4.827 4.320 0.000 0.000 0.249 99 K C -0.892 175.708 176.600 0.000 0.000 0.958 99 K CA -0.548 55.739 56.287 -0.000 0.000 0.806 99 K CB 2.639 35.139 32.500 0.000 0.000 1.194 99 K HN 0.625 nan 8.250 nan 0.000 0.434 100 T N 0.000 114.554 114.554 -0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658