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 3d54_1_F DATA FIRST_RESID 1 DATA SEQUENCE MPLFKFAIDV QYRSNVRDPR GETIERVLRE EKGLPVKKLR LGKSIHLEVE DATA SEQUENCE AENKEKAYEI VKKACEELLV NPVVEEYEVR EL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 P HA 0.627 nan 4.420 nan 0.000 0.282 2 P C -1.354 175.743 177.300 -0.338 0.000 1.249 2 P CA -0.561 62.410 63.100 -0.215 0.000 0.806 2 P CB 1.484 33.033 31.700 -0.252 0.000 0.984 3 L N 2.538 123.489 121.223 -0.454 0.000 2.322 3 L HA 0.431 4.771 4.340 0.000 0.000 0.279 3 L C -0.284 176.172 176.870 -0.691 0.000 1.036 3 L CA -0.077 54.544 54.840 -0.365 0.000 0.807 3 L CB 0.485 42.432 42.059 -0.188 0.000 1.226 3 L HN 0.268 nan 8.230 nan 0.000 0.433 4 F N 1.871 121.806 119.950 -0.025 0.000 2.577 4 F HA 0.425 4.952 4.527 0.000 0.000 0.344 4 F C 0.012 175.652 175.800 -0.267 0.000 1.145 4 F CA -1.008 56.889 58.000 -0.171 0.000 0.996 4 F CB 1.103 40.037 39.000 -0.109 0.000 1.248 4 F HN 0.250 nan 8.300 nan 0.000 0.447 5 K N 3.715 124.002 120.400 -0.189 0.000 2.339 5 K HA 0.525 4.845 4.320 0.000 0.000 0.286 5 K C -1.164 175.235 176.600 -0.336 0.000 1.050 5 K CA 0.014 56.211 56.287 -0.151 0.000 0.956 5 K CB 0.771 33.204 32.500 -0.111 0.000 0.990 5 K HN 0.328 nan 8.250 nan 0.000 0.475 6 F N 0.520 120.488 119.950 0.030 0.000 2.620 6 F HA 0.596 5.123 4.527 0.000 0.000 0.320 6 F C -0.431 175.316 175.800 -0.089 0.000 1.069 6 F CA -0.977 57.028 58.000 0.010 0.000 0.953 6 F CB 2.145 41.179 39.000 0.057 0.000 1.322 6 F HN 0.473 nan 8.300 nan 0.000 0.479 7 A N 2.515 125.423 122.820 0.148 0.000 2.476 7 A HA 0.719 5.040 4.320 0.000 0.000 0.280 7 A C -1.269 176.385 177.584 0.116 0.000 1.081 7 A CA -0.395 51.633 52.037 -0.015 0.000 0.753 7 A CB 0.261 19.102 19.000 -0.264 0.000 1.248 7 A HN 0.640 nan 8.150 nan 0.000 0.424 8 I N 2.312 122.964 120.570 0.137 0.000 2.325 8 I HA 0.216 4.386 4.170 0.000 0.000 0.291 8 I C -0.234 175.970 176.117 0.146 0.000 1.019 8 I CA -0.315 61.069 61.300 0.140 0.000 1.302 8 I CB 1.320 39.370 38.000 0.084 0.000 1.401 8 I HN 0.566 nan 8.210 nan 0.000 0.485 9 D N 7.186 127.677 120.400 0.152 0.000 2.359 9 D HA 0.272 4.912 4.640 0.000 0.000 0.230 9 D C -0.817 175.572 176.300 0.148 0.000 1.118 9 D CA -0.211 53.870 54.000 0.135 0.000 0.844 9 D CB 1.501 42.370 40.800 0.115 0.000 1.059 9 D HN 0.145 nan 8.370 nan 0.000 0.493 10 V N 4.078 124.071 119.914 0.132 0.000 2.472 10 V HA 0.393 4.513 4.120 0.000 0.000 0.290 10 V C 0.206 176.384 176.094 0.140 0.000 1.037 10 V CA -0.675 61.704 62.300 0.132 0.000 0.908 10 V CB 1.728 33.603 31.823 0.085 0.000 0.985 10 V HN 0.493 nan 8.190 nan 0.000 0.454 11 Q N 1.752 121.640 119.800 0.146 0.000 2.456 11 Q HA 0.479 4.819 4.340 0.000 0.000 0.284 11 Q C -1.363 174.768 176.000 0.218 0.000 1.061 11 Q CA -0.655 55.266 55.803 0.196 0.000 0.799 11 Q CB 2.775 31.597 28.738 0.140 0.000 1.445 11 Q HN 0.715 nan 8.270 nan 0.000 0.411 12 Y N 0.493 120.812 120.300 0.032 0.000 2.336 12 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 12 Y C 1.125 177.040 175.900 0.025 0.000 1.211 12 Y CA -0.273 57.843 58.100 0.027 0.000 1.346 12 Y CB 0.805 39.277 38.460 0.020 0.000 1.271 12 Y HN 0.318 nan 8.280 nan 0.000 0.538 13 R N 0.473 121.051 120.500 0.130 0.000 2.697 13 R HA -0.069 4.271 4.340 0.000 0.000 0.265 13 R C 0.962 177.317 176.300 0.093 0.000 1.009 13 R CA 0.338 56.487 56.100 0.083 0.000 1.099 13 R CB 0.270 30.599 30.300 0.049 0.000 0.965 13 R HN 0.731 nan 8.270 nan 0.000 0.428 14 S N 1.731 117.468 115.700 0.063 0.000 2.571 14 S HA -0.093 4.377 4.470 0.000 0.000 0.245 14 S C 0.454 175.080 174.600 0.043 0.000 0.976 14 S CA 1.023 59.253 58.200 0.050 0.000 0.954 14 S CB -0.205 63.016 63.200 0.034 0.000 0.756 14 S HN 0.585 nan 8.310 nan 0.000 0.535 15 N N -0.554 118.175 118.700 0.049 0.000 2.118 15 N HA 0.168 4.909 4.740 0.000 0.000 0.226 15 N C -0.883 174.657 175.510 0.051 0.000 1.305 15 N CA 0.019 53.093 53.050 0.040 0.000 0.890 15 N CB 1.062 39.567 38.487 0.030 0.000 1.118 15 N HN 0.037 nan 8.380 nan 0.000 0.511 16 V N 1.876 121.837 119.914 0.078 0.000 2.432 16 V HA 0.251 4.371 4.120 0.000 0.000 0.271 16 V C 0.727 176.879 176.094 0.098 0.000 1.046 16 V CA -0.573 61.790 62.300 0.105 0.000 0.945 16 V CB 0.978 32.899 31.823 0.164 0.000 0.992 16 V HN 0.164 nan 8.190 nan 0.000 0.471 17 R N 2.907 123.446 120.500 0.064 0.000 2.489 17 R HA 0.129 4.469 4.340 0.000 0.000 0.287 17 R C -0.620 175.675 176.300 -0.008 0.000 1.053 17 R CA -0.033 56.081 56.100 0.024 0.000 1.036 17 R CB 0.387 30.697 30.300 0.016 0.000 0.966 17 R HN 0.736 nan 8.270 nan 0.000 0.432 18 D N 5.002 125.361 120.400 -0.068 0.000 2.404 18 D HA 0.271 4.911 4.640 0.000 0.000 0.267 18 D C -2.050 174.182 176.300 -0.114 0.000 1.194 18 D CA -2.118 51.778 54.000 -0.173 0.000 0.910 18 D CB 1.598 42.229 40.800 -0.281 0.000 1.090 18 D HN 0.226 nan 8.370 nan 0.000 0.511 19 P HA 0.015 nan 4.420 nan 0.000 0.233 19 P C 1.391 178.654 177.300 -0.061 0.000 1.167 19 P CA 0.115 63.182 63.100 -0.054 0.000 0.770 19 P CB 0.332 32.011 31.700 -0.035 0.000 0.837 20 R N 0.052 120.499 120.500 -0.089 0.000 2.148 20 R HA 0.012 4.352 4.340 0.000 0.000 0.227 20 R C 2.022 178.278 176.300 -0.075 0.000 1.103 20 R CA 1.687 57.738 56.100 -0.081 0.000 0.983 20 R CB -1.046 29.187 30.300 -0.111 0.000 0.874 20 R HN 0.203 nan 8.270 nan 0.000 0.451 21 G N -0.526 108.220 108.800 -0.090 0.000 2.595 21 G HA2 -0.105 3.855 3.960 0.000 0.000 0.213 21 G HA3 -0.105 3.855 3.960 0.000 0.000 0.213 21 G C 1.174 176.046 174.900 -0.047 0.000 1.141 21 G CA -0.164 44.894 45.100 -0.070 0.000 0.806 21 G HN 0.321 nan 8.290 nan 0.000 0.530 22 E N 0.009 120.183 120.200 -0.044 0.000 2.208 22 E HA -0.040 4.310 4.350 0.000 0.000 0.193 22 E C 2.448 179.034 176.600 -0.024 0.000 0.988 22 E CA 0.796 57.179 56.400 -0.029 0.000 0.828 22 E CB 0.081 29.766 29.700 -0.025 0.000 0.763 22 E HN 0.248 nan 8.360 nan 0.000 0.478 23 T N 0.831 115.368 114.554 -0.027 0.000 2.904 23 T HA -0.020 4.330 4.350 0.000 0.000 0.267 23 T C 1.780 176.468 174.700 -0.019 0.000 1.059 23 T CA 0.597 62.684 62.100 -0.022 0.000 1.137 23 T CB 0.034 68.888 68.868 -0.024 0.000 0.879 23 T HN 0.116 nan 8.240 nan 0.000 0.467 24 I N 0.484 121.041 120.570 -0.023 0.000 2.500 24 I HA -0.035 4.135 4.170 0.000 0.000 0.252 24 I C 2.560 178.669 176.117 -0.014 0.000 1.142 24 I CA 1.023 62.312 61.300 -0.018 0.000 1.451 24 I CB -0.192 37.795 38.000 -0.022 0.000 1.093 24 I HN 0.288 nan 8.210 nan 0.000 0.430 25 E N 0.864 121.055 120.200 -0.015 0.000 2.107 25 E HA -0.170 4.180 4.350 0.000 0.000 0.191 25 E C 2.360 178.955 176.600 -0.009 0.000 0.982 25 E CA 0.603 56.996 56.400 -0.011 0.000 0.809 25 E CB 0.227 29.920 29.700 -0.012 0.000 0.756 25 E HN 0.240 nan 8.360 nan 0.000 0.459 26 R N 0.353 120.847 120.500 -0.010 0.000 2.088 26 R HA -0.144 4.196 4.340 0.000 0.000 0.232 26 R C 2.364 178.660 176.300 -0.007 0.000 1.136 26 R CA 1.275 57.370 56.100 -0.008 0.000 0.926 26 R CB -1.032 29.262 30.300 -0.009 0.000 0.837 26 R HN 0.140 nan 8.270 nan 0.000 0.429 27 V N 2.055 121.964 119.914 -0.008 0.000 2.232 27 V HA -0.260 3.860 4.120 0.000 0.000 0.241 27 V C 2.062 178.153 176.094 -0.005 0.000 1.036 27 V CA 2.037 64.334 62.300 -0.006 0.000 0.993 27 V CB -0.816 31.003 31.823 -0.007 0.000 0.639 27 V HN 0.449 nan 8.190 nan 0.000 0.459 28 L N -0.169 121.051 121.223 -0.005 0.000 3.062 28 L HA 0.101 4.441 4.340 0.000 0.000 0.264 28 L C 1.405 178.273 176.870 -0.003 0.000 1.242 28 L CA 1.199 56.036 54.840 -0.003 0.000 1.072 28 L CB -0.729 41.328 42.059 -0.003 0.000 1.420 28 L HN 0.157 nan 8.230 nan 0.000 0.412 29 R N -1.330 119.168 120.500 -0.003 0.000 2.561 29 R HA 0.204 4.544 4.340 0.000 0.000 0.213 29 R C 1.402 177.701 176.300 -0.002 0.000 0.885 29 R CA 0.436 56.535 56.100 -0.002 0.000 1.002 29 R CB 0.327 30.626 30.300 -0.002 0.000 1.432 29 R HN 0.472 nan 8.270 nan 0.000 0.651 30 E N 0.222 120.420 120.200 -0.003 0.000 2.389 30 E HA 0.037 4.387 4.350 0.000 0.000 0.199 30 E C 0.883 177.482 176.600 -0.002 0.000 0.978 30 E CA 0.457 56.855 56.400 -0.002 0.000 0.912 30 E CB 0.716 30.415 29.700 -0.003 0.000 0.907 30 E HN 0.225 nan 8.360 nan 0.000 0.494 31 E N -0.040 120.158 120.200 -0.003 0.000 2.413 31 E HA 0.076 4.426 4.350 0.000 0.000 0.203 31 E C 1.127 177.726 176.600 -0.002 0.000 0.957 31 E CA 0.239 56.638 56.400 -0.002 0.000 0.950 31 E CB 0.642 30.340 29.700 -0.003 0.000 0.957 31 E HN -0.115 nan 8.360 nan 0.000 0.497 32 K N -0.313 120.086 120.400 -0.002 0.000 2.438 32 K HA 0.153 4.473 4.320 0.000 0.000 0.206 32 K C 0.515 177.115 176.600 -0.001 0.000 1.081 32 K CA 0.426 56.712 56.287 -0.001 0.000 1.053 32 K CB 1.409 33.908 32.500 -0.002 0.000 0.908 32 K HN 0.165 nan 8.250 nan 0.000 0.556 33 G N 2.822 111.621 108.800 -0.001 0.000 2.396 33 G HA2 -0.245 3.716 3.960 0.000 0.000 0.288 33 G HA3 -0.245 3.716 3.960 0.000 0.000 0.288 33 G C -0.362 174.538 174.900 -0.000 0.000 0.926 33 G CA 0.382 45.481 45.100 -0.001 0.000 1.211 33 G HN 0.093 nan 8.290 nan 0.000 0.496 34 L N 0.370 121.593 121.223 -0.000 0.000 2.334 34 L HA 0.576 4.916 4.340 0.000 0.000 0.276 34 L C -2.119 174.751 176.870 0.001 0.000 1.014 34 L CA -2.445 52.395 54.840 0.001 0.000 0.815 34 L CB 1.933 43.993 42.059 0.001 0.000 1.268 34 L HN -0.146 nan 8.230 nan 0.000 0.428 35 P HA 0.159 nan 4.420 nan 0.000 0.260 35 P C -0.980 176.322 177.300 0.002 0.000 1.651 35 P CA 0.082 63.182 63.100 0.001 0.000 1.139 35 P CB 0.503 32.204 31.700 0.002 0.000 1.756 36 V N 4.425 124.340 119.914 0.001 0.000 2.462 36 V HA 0.352 4.472 4.120 0.000 0.000 0.288 36 V C -0.728 175.367 176.094 0.001 0.000 1.020 36 V CA -0.651 61.650 62.300 0.002 0.000 0.857 36 V CB 1.108 32.932 31.823 0.002 0.000 1.013 36 V HN 0.206 nan 8.190 nan 0.000 0.431 37 K N 4.407 124.809 120.400 0.002 0.000 2.123 37 K HA 0.568 4.888 4.320 0.000 0.000 0.248 37 K C -0.459 176.142 176.600 0.002 0.000 0.969 37 K CA -0.969 55.319 56.287 0.001 0.000 0.882 37 K CB 1.305 33.806 32.500 0.002 0.000 1.080 37 K HN 0.636 nan 8.250 nan 0.000 0.441 38 K N 1.659 122.060 120.400 0.001 0.000 4.854 38 K HA -0.173 4.147 4.320 0.000 0.000 0.338 38 K C -1.760 174.842 176.600 0.003 0.000 1.013 38 K CA 0.030 56.318 56.287 0.003 0.000 1.072 38 K CB -0.722 31.781 32.500 0.005 0.000 1.642 38 K HN 0.610 nan 8.250 nan 0.000 0.426 39 L N 3.340 124.562 121.223 -0.001 0.000 2.376 39 L HA 0.535 4.875 4.340 0.000 0.000 0.275 39 L C -0.511 176.354 176.870 -0.009 0.000 0.987 39 L CA -0.632 54.206 54.840 -0.002 0.000 0.828 39 L CB 1.083 43.139 42.059 -0.005 0.000 1.249 39 L HN 0.335 nan 8.230 nan 0.000 0.409 40 R N 4.538 125.036 120.500 -0.003 0.000 2.732 40 R HA 0.632 4.972 4.340 0.000 0.000 0.278 40 R C -1.514 174.777 176.300 -0.014 0.000 0.976 40 R CA -0.908 55.186 56.100 -0.011 0.000 0.963 40 R CB 2.083 32.393 30.300 0.017 0.000 1.150 40 R HN 0.486 nan 8.270 nan 0.000 0.478 41 L N 1.287 122.482 121.223 -0.047 0.000 2.365 41 L HA 0.771 5.111 4.340 0.000 0.000 0.273 41 L C -0.654 176.205 176.870 -0.019 0.000 1.000 41 L CA -0.006 54.810 54.840 -0.039 0.000 0.819 41 L CB 1.689 43.705 42.059 -0.071 0.000 1.284 41 L HN 0.840 nan 8.230 nan 0.000 0.418 42 G N 4.073 112.900 108.800 0.045 0.000 2.731 42 G HA2 0.404 4.364 3.960 0.000 0.000 0.309 42 G HA3 0.404 4.364 3.960 0.000 0.000 0.309 42 G C -1.601 173.358 174.900 0.099 0.000 1.273 42 G CA -0.659 44.513 45.100 0.120 0.000 0.798 42 G HN 0.528 nan 8.290 nan 0.000 0.509 43 K N -0.275 120.193 120.400 0.114 0.000 2.118 43 K HA 0.667 4.987 4.320 0.000 0.000 0.254 43 K C -0.865 175.786 176.600 0.086 0.000 0.961 43 K CA -0.525 55.812 56.287 0.084 0.000 0.876 43 K CB 1.869 34.413 32.500 0.074 0.000 1.077 43 K HN 0.310 nan 8.250 nan 0.000 0.440 44 S N 2.351 118.098 115.700 0.078 0.000 2.746 44 S HA 0.420 4.890 4.470 0.000 0.000 0.273 44 S C -0.960 173.717 174.600 0.128 0.000 1.172 44 S CA -0.724 57.545 58.200 0.115 0.000 1.116 44 S CB 0.072 63.338 63.200 0.110 0.000 1.057 44 S HN 0.452 nan 8.310 nan 0.000 0.483 45 I N 5.351 126.015 120.570 0.157 0.000 2.339 45 I HA 0.397 4.567 4.170 0.000 0.000 0.290 45 I C 0.243 176.522 176.117 0.270 0.000 0.994 45 I CA -0.572 60.819 61.300 0.153 0.000 1.191 45 I CB 1.099 39.144 38.000 0.074 0.000 1.343 45 I HN 0.547 nan 8.210 nan 0.000 0.458 46 H N 7.223 126.330 119.070 0.061 0.000 2.467 46 H HA 0.671 5.227 4.556 0.000 0.000 0.326 46 H C -0.937 174.442 175.328 0.085 0.000 1.094 46 H CA -0.931 55.167 56.048 0.083 0.000 1.253 46 H CB 1.939 31.741 29.762 0.066 0.000 1.439 46 H HN 0.414 nan 8.280 nan 0.000 0.479 47 L N 0.332 121.679 121.223 0.208 0.000 2.526 47 L HA 0.468 4.808 4.340 0.000 0.000 0.263 47 L C -0.871 176.128 176.870 0.215 0.000 0.943 47 L CA -0.924 54.020 54.840 0.173 0.000 0.859 47 L CB 2.201 44.334 42.059 0.124 0.000 1.313 47 L HN 0.475 nan 8.230 nan 0.000 0.406 48 E N 1.885 122.184 120.200 0.165 0.000 2.242 48 E HA 0.758 5.108 4.350 0.000 0.000 0.275 48 E C -1.122 175.591 176.600 0.188 0.000 1.002 48 E CA -0.979 55.519 56.400 0.163 0.000 0.841 48 E CB 2.871 32.622 29.700 0.084 0.000 1.109 48 E HN 0.471 nan 8.360 nan 0.000 0.394 49 V N 2.408 122.475 119.914 0.254 0.000 2.841 49 V HA 0.193 4.313 4.120 0.000 0.000 0.310 49 V C -0.894 175.352 176.094 0.253 0.000 1.090 49 V CA -0.740 61.713 62.300 0.255 0.000 0.930 49 V CB 2.268 34.290 31.823 0.332 0.000 1.014 49 V HN 0.640 nan 8.190 nan 0.000 0.425 50 E N 2.598 122.907 120.200 0.181 0.000 2.166 50 E HA 0.800 5.150 4.350 0.000 0.000 0.275 50 E C -0.288 176.426 176.600 0.189 0.000 0.941 50 E CA -0.249 56.244 56.400 0.155 0.000 0.784 50 E CB 2.169 31.920 29.700 0.084 0.000 1.115 50 E HN 0.882 nan 8.360 nan 0.000 0.399 51 A N 2.761 125.728 122.820 0.244 0.000 2.506 51 A HA 0.332 4.652 4.320 0.000 0.000 0.305 51 A C -0.284 177.431 177.584 0.219 0.000 1.166 51 A CA -0.609 51.551 52.037 0.207 0.000 0.638 51 A CB 0.544 19.662 19.000 0.197 0.000 1.336 51 A HN 0.498 nan 8.150 nan 0.000 0.493 52 E N 0.446 120.741 120.200 0.158 0.000 2.011 52 E HA 0.085 4.435 4.350 0.000 0.000 0.191 52 E C 0.717 177.427 176.600 0.184 0.000 0.980 52 E CA 1.682 58.164 56.400 0.137 0.000 0.814 52 E CB -0.119 29.629 29.700 0.080 0.000 0.775 52 E HN 0.775 nan 8.360 nan 0.000 0.454 53 N N -1.095 117.671 118.700 0.110 0.000 2.815 53 N HA 0.230 4.970 4.740 0.000 0.000 0.315 53 N C 0.314 175.656 175.510 -0.280 0.000 1.320 53 N CA -0.799 52.276 53.050 0.042 0.000 0.846 53 N CB 1.007 39.500 38.487 0.010 0.000 1.344 53 N HN -0.155 nan 8.380 nan 0.000 0.593 54 K N -0.648 119.467 120.400 -0.476 0.000 2.167 54 K HA -0.027 4.293 4.320 0.000 0.000 0.203 54 K C 1.281 177.702 176.600 -0.298 0.000 1.052 54 K CA 0.808 56.607 56.287 -0.814 0.000 0.956 54 K CB 0.037 32.227 32.500 -0.518 0.000 0.735 54 K HN 0.621 nan 8.250 nan 0.000 0.451 55 E N 0.431 120.542 120.200 -0.147 0.000 2.208 55 E HA -0.155 4.195 4.350 0.000 0.000 0.193 55 E C 1.398 178.006 176.600 0.014 0.000 0.988 55 E CA 0.934 57.310 56.400 -0.041 0.000 0.828 55 E CB 0.308 29.985 29.700 -0.039 0.000 0.763 55 E HN 0.057 nan 8.360 nan 0.000 0.478 56 K N -0.486 119.901 120.400 -0.021 0.000 2.400 56 K HA 0.111 4.431 4.320 0.000 0.000 0.194 56 K C 1.492 178.098 176.600 0.010 0.000 1.033 56 K CA 0.639 56.929 56.287 0.006 0.000 1.021 56 K CB 0.286 32.794 32.500 0.012 0.000 0.808 56 K HN 0.053 nan 8.250 nan 0.000 0.505 57 A N -0.346 122.466 122.820 -0.014 0.000 1.903 57 A HA -0.107 4.213 4.320 0.000 0.000 0.213 57 A C 1.900 179.496 177.584 0.020 0.000 1.185 57 A CA 0.796 52.865 52.037 0.054 0.000 0.628 57 A CB -0.666 18.334 19.000 0.001 0.000 0.830 57 A HN 0.460 nan 8.150 nan 0.000 0.446 58 Y N 0.887 121.124 120.300 -0.106 0.000 2.333 58 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 58 Y C 2.116 177.888 175.900 -0.214 0.000 1.144 58 Y CA 1.785 59.723 58.100 -0.270 0.000 1.228 58 Y CB 0.096 38.496 38.460 -0.101 0.000 0.985 58 Y HN 0.294 nan 8.280 nan 0.000 0.542 59 E N 0.350 120.493 120.200 -0.096 0.000 2.150 59 E HA -0.151 4.199 4.350 0.000 0.000 0.193 59 E C 2.242 178.737 176.600 -0.174 0.000 0.985 59 E CA 1.324 57.652 56.400 -0.119 0.000 0.814 59 E CB -0.216 29.473 29.700 -0.019 0.000 0.752 59 E HN 0.616 nan 8.360 nan 0.000 0.466 60 I N 0.370 120.846 120.570 -0.156 0.000 2.286 60 I HA -0.209 3.961 4.170 0.000 0.000 0.245 60 I C 2.325 178.317 176.117 -0.208 0.000 1.104 60 I CA 0.565 61.786 61.300 -0.132 0.000 1.397 60 I CB -0.219 37.745 38.000 -0.060 0.000 1.072 60 I HN -0.077 nan 8.210 nan 0.000 0.417 61 V N 0.819 120.526 119.914 -0.344 0.000 2.295 61 V HA -0.295 3.825 4.120 0.000 0.000 0.246 61 V C 2.452 178.310 176.094 -0.392 0.000 1.049 61 V CA 1.820 63.867 62.300 -0.422 0.000 1.024 61 V CB -0.750 30.629 31.823 -0.740 0.000 0.648 61 V HN 0.377 nan 8.190 nan 0.000 0.447 62 K N -0.085 120.028 120.400 -0.478 0.000 2.280 62 K HA -0.201 4.119 4.320 0.000 0.000 0.202 62 K C 2.245 178.721 176.600 -0.207 0.000 1.047 62 K CA 1.282 57.367 56.287 -0.337 0.000 0.942 62 K CB -0.036 32.221 32.500 -0.406 0.000 0.739 62 K HN 0.410 nan 8.250 nan 0.000 0.457 63 K N -0.110 120.174 120.400 -0.194 0.000 2.044 63 K HA -0.015 4.305 4.320 0.000 0.000 0.204 63 K C 1.932 178.445 176.600 -0.144 0.000 1.049 63 K CA 0.910 57.117 56.287 -0.133 0.000 0.945 63 K CB -0.062 32.376 32.500 -0.103 0.000 0.724 63 K HN 0.100 nan 8.250 nan 0.000 0.440 64 A N 0.644 123.367 122.820 -0.162 0.000 1.978 64 A HA -0.182 4.138 4.320 0.000 0.000 0.220 64 A C 2.272 179.736 177.584 -0.200 0.000 1.170 64 A CA 1.624 53.569 52.037 -0.153 0.000 0.636 64 A CB -0.916 18.000 19.000 -0.140 0.000 0.810 64 A HN 0.537 nan 8.150 nan 0.000 0.448 65 C N -0.717 118.408 119.300 -0.291 0.000 2.467 65 C HA 0.023 4.483 4.460 0.000 0.000 0.279 65 C C 2.566 177.339 174.990 -0.362 0.000 1.347 65 C CA 0.878 59.623 59.018 -0.456 0.000 1.748 65 C CB -0.765 26.445 27.740 -0.882 0.000 1.977 65 C HN 0.607 nan 8.230 nan 0.000 0.501 66 E N 1.018 121.081 120.200 -0.228 0.000 2.140 66 E HA -0.092 4.258 4.350 0.000 0.000 0.191 66 E C 1.744 178.281 176.600 -0.104 0.000 0.973 66 E CA 0.850 57.171 56.400 -0.132 0.000 0.829 66 E CB -0.421 29.237 29.700 -0.069 0.000 0.781 66 E HN 0.830 nan 8.360 nan 0.000 0.466 67 E N -0.185 119.954 120.200 -0.102 0.000 2.463 67 E HA 0.134 4.484 4.350 0.000 0.000 0.193 67 E C 1.258 177.811 176.600 -0.079 0.000 1.041 67 E CA 0.072 56.426 56.400 -0.077 0.000 0.879 67 E CB 0.448 30.111 29.700 -0.062 0.000 0.997 67 E HN 0.032 nan 8.360 nan 0.000 0.478 68 L N -0.797 120.365 121.223 -0.101 0.000 2.033 68 L HA 0.179 4.519 4.340 0.000 0.000 0.115 68 L C 1.292 178.099 176.870 -0.105 0.000 1.480 68 L CA 0.150 54.937 54.840 -0.088 0.000 1.036 68 L CB -0.499 41.515 42.059 -0.075 0.000 2.060 68 L HN 0.071 nan 8.230 nan 0.000 0.464 69 L N 0.629 121.775 121.223 -0.129 0.000 1.997 69 L HA -0.137 4.203 4.340 0.000 0.000 0.216 69 L C 0.381 177.158 176.870 -0.154 0.000 1.074 69 L CA 1.211 55.970 54.840 -0.135 0.000 0.763 69 L CB -0.684 41.280 42.059 -0.159 0.000 0.890 69 L HN 0.091 nan 8.230 nan 0.000 0.434 70 V N -0.068 119.710 119.914 -0.226 0.000 2.472 70 V HA 0.188 4.308 4.120 0.000 0.000 0.290 70 V C -0.101 175.907 176.094 -0.143 0.000 1.037 70 V CA -0.789 61.390 62.300 -0.203 0.000 0.908 70 V CB 1.503 33.128 31.823 -0.330 0.000 0.985 70 V HN 0.203 nan 8.190 nan 0.000 0.454 71 N N 6.661 125.291 118.700 -0.116 0.000 2.439 71 N HA 0.270 5.010 4.740 0.000 0.000 0.243 71 N C -1.188 174.274 175.510 -0.079 0.000 1.088 71 N CA -2.162 50.828 53.050 -0.100 0.000 0.940 71 N CB 1.295 39.710 38.487 -0.120 0.000 1.180 71 N HN 0.355 nan 8.380 nan 0.000 0.505 72 P HA -0.128 nan 4.420 nan 0.000 0.229 72 P C 0.910 178.195 177.300 -0.024 0.000 1.150 72 P CA 0.599 63.691 63.100 -0.014 0.000 0.765 72 P CB 0.462 32.160 31.700 -0.003 0.000 0.783 73 V N 0.243 120.128 119.914 -0.048 0.000 2.302 73 V HA -0.112 4.008 4.120 0.000 0.000 0.243 73 V C 2.404 178.465 176.094 -0.056 0.000 1.036 73 V CA 2.136 64.408 62.300 -0.045 0.000 1.020 73 V CB -0.711 31.084 31.823 -0.047 0.000 0.657 73 V HN 0.100 nan 8.190 nan 0.000 0.453 74 V N -3.106 116.743 119.914 -0.107 0.000 3.398 74 V HA 0.434 4.554 4.120 0.000 0.000 0.298 74 V C 0.271 176.243 176.094 -0.203 0.000 1.496 74 V CA -0.233 61.987 62.300 -0.134 0.000 1.044 74 V CB -0.014 31.712 31.823 -0.161 0.000 0.880 74 V HN 0.474 nan 8.190 nan 0.000 0.443 75 E N 2.117 122.212 120.200 -0.176 0.000 2.195 75 E HA 0.585 4.935 4.350 0.000 0.000 0.271 75 E C -0.854 175.751 176.600 0.008 0.000 0.923 75 E CA -0.508 55.809 56.400 -0.138 0.000 0.790 75 E CB 2.059 31.651 29.700 -0.180 0.000 1.155 75 E HN 0.740 nan 8.360 nan 0.000 0.402 76 E N 2.079 122.315 120.200 0.059 0.000 2.227 76 E HA 0.475 4.825 4.350 0.000 0.000 0.268 76 E C -1.200 175.506 176.600 0.176 0.000 0.907 76 E CA -0.943 55.516 56.400 0.097 0.000 0.786 76 E CB 1.295 31.017 29.700 0.037 0.000 1.191 76 E HN 0.485 nan 8.360 nan 0.000 0.411 77 Y N -0.990 119.308 120.300 -0.004 0.000 2.545 77 Y HA 0.646 5.196 4.550 0.000 0.000 0.348 77 Y C -1.005 174.906 175.900 0.018 0.000 1.002 77 Y CA -1.395 56.708 58.100 0.005 0.000 1.039 77 Y CB 2.023 40.476 38.460 -0.012 0.000 1.271 77 Y HN 0.641 nan 8.280 nan 0.000 0.467 78 E N 2.738 122.973 120.200 0.059 0.000 2.281 78 E HA 0.480 4.830 4.350 0.000 0.000 0.266 78 E C -2.077 174.597 176.600 0.123 0.000 0.893 78 E CA -0.753 55.653 56.400 0.011 0.000 0.798 78 E CB 2.632 32.341 29.700 0.015 0.000 1.245 78 E HN 0.808 nan 8.360 nan 0.000 0.410 79 V N 5.213 125.220 119.914 0.154 0.000 2.532 79 V HA 0.727 4.847 4.120 0.000 0.000 0.295 79 V C -0.684 175.545 176.094 0.225 0.000 1.041 79 V CA -0.263 62.165 62.300 0.214 0.000 0.926 79 V CB 1.321 33.274 31.823 0.217 0.000 0.992 79 V HN 0.776 nan 8.190 nan 0.000 0.457 80 R N 3.546 124.186 120.500 0.233 0.000 2.836 80 R HA 0.702 5.042 4.340 0.000 0.000 0.269 80 R C -1.005 175.426 176.300 0.219 0.000 1.010 80 R CA -0.966 55.248 56.100 0.190 0.000 0.930 80 R CB 1.994 32.355 30.300 0.101 0.000 1.218 80 R HN 0.637 nan 8.270 nan 0.000 0.473 81 E N 0.652 120.915 120.200 0.104 0.000 2.250 81 E HA 0.485 4.835 4.350 0.000 0.000 0.265 81 E C -0.534 176.024 176.600 -0.069 0.000 1.033 81 E CA -0.767 55.605 56.400 -0.047 0.000 0.888 81 E CB 1.394 31.037 29.700 -0.096 0.000 1.151 81 E HN 0.297 nan 8.360 nan 0.000 0.412 82 L N 0.000 121.145 121.223 -0.130 0.000 2.949 82 L HA 0.000 4.340 4.340 0.000 0.000 0.249 82 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 82 L CB 0.000 41.990 42.059 -0.116 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502