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 1u9m_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG HSTDARELSK TFIIGELHPD DR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.518 177.584 -0.111 0.000 1.274 3 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 3 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 4 V N 0.368 120.180 119.914 -0.169 0.000 3.012 4 V HA 0.596 4.718 4.120 0.003 0.000 0.307 4 V C -0.431 175.368 176.094 -0.493 0.000 1.166 4 V CA -0.679 61.404 62.300 -0.362 0.000 0.974 4 V CB 2.121 33.633 31.823 -0.519 0.000 1.040 4 V HN 1.014 nan 8.190 nan 0.000 0.428 5 K N 2.396 122.484 120.400 -0.521 0.000 2.213 5 K HA 0.618 4.939 4.320 0.003 0.000 0.270 5 K C -1.844 174.367 176.600 -0.649 0.000 1.002 5 K CA -0.420 55.578 56.287 -0.481 0.000 0.868 5 K CB 0.969 33.250 32.500 -0.365 0.000 1.093 5 K HN 0.599 nan 8.250 nan 0.000 0.454 6 Y N 2.864 122.994 120.300 -0.283 0.000 2.360 6 Y HA 0.341 4.892 4.550 0.002 0.000 0.337 6 Y C -0.809 174.942 175.900 -0.248 0.000 1.039 6 Y CA -0.509 57.480 58.100 -0.185 0.000 1.109 6 Y CB 1.230 39.589 38.460 -0.169 0.000 1.201 6 Y HN 0.439 nan 8.280 nan 0.000 0.458 7 Y N 0.311 120.758 120.300 0.245 0.000 2.446 7 Y HA 0.449 5.001 4.550 0.003 0.000 0.345 7 Y C 0.424 176.478 175.900 0.257 0.000 0.984 7 Y CA -1.244 56.997 58.100 0.234 0.000 1.058 7 Y CB 1.989 40.570 38.460 0.201 0.000 1.220 7 Y HN 0.607 nan 8.280 nan 0.000 0.455 8 T N 0.210 114.987 114.554 0.373 0.000 2.899 8 T HA 0.125 4.477 4.350 0.003 0.000 0.284 8 T C 1.032 175.868 174.700 0.228 0.000 1.004 8 T CA -0.806 61.440 62.100 0.243 0.000 1.043 8 T CB 0.983 69.926 68.868 0.125 0.000 1.013 8 T HN 0.622 nan 8.240 nan 0.000 0.518 9 L N 0.780 122.101 121.223 0.164 0.000 2.043 9 L HA -0.103 4.239 4.340 0.003 0.000 0.212 9 L C 2.549 179.493 176.870 0.123 0.000 1.075 9 L CA 2.228 57.152 54.840 0.139 0.000 0.752 9 L CB -1.350 40.769 42.059 0.100 0.000 0.891 9 L HN 1.071 nan 8.230 nan 0.000 0.432 10 E N -0.167 120.093 120.200 0.100 0.000 2.058 10 E HA -0.266 4.085 4.350 0.003 0.000 0.194 10 E C 1.839 178.496 176.600 0.094 0.000 0.997 10 E CA 1.853 58.299 56.400 0.077 0.000 0.801 10 E CB -0.000 29.733 29.700 0.055 0.000 0.746 10 E HN 0.622 nan 8.360 nan 0.000 0.450 11 E N 0.250 120.541 120.200 0.151 0.000 2.106 11 E HA -0.153 4.198 4.350 0.003 0.000 0.192 11 E C 2.276 178.994 176.600 0.196 0.000 0.984 11 E CA 1.097 57.607 56.400 0.183 0.000 0.806 11 E CB -0.115 29.772 29.700 0.312 0.000 0.750 11 E HN 0.395 nan 8.360 nan 0.000 0.458 12 I N 1.441 122.158 120.570 0.245 0.000 2.226 12 I HA -0.295 3.877 4.170 0.003 0.000 0.245 12 I C 2.337 178.542 176.117 0.147 0.000 1.100 12 I CA 1.224 62.686 61.300 0.269 0.000 1.374 12 I CB -0.249 37.913 38.000 0.270 0.000 1.057 12 I HN 0.091 nan 8.210 nan 0.000 0.413 13 Q N 0.606 120.460 119.800 0.091 0.000 2.368 13 Q HA -0.201 4.141 4.340 0.003 0.000 0.210 13 Q C 1.804 177.785 176.000 -0.032 0.000 0.982 13 Q CA 1.058 56.882 55.803 0.035 0.000 0.884 13 Q CB -0.037 28.719 28.738 0.029 0.000 0.933 13 Q HN 0.504 nan 8.270 nan 0.000 0.460 14 K N -0.430 119.916 120.400 -0.089 0.000 2.400 14 K HA 0.021 4.343 4.320 0.003 0.000 0.194 14 K C 0.223 176.574 176.600 -0.416 0.000 1.033 14 K CA 0.248 56.395 56.287 -0.233 0.000 1.021 14 K CB 0.415 32.750 32.500 -0.275 0.000 0.808 14 K HN 0.266 nan 8.250 nan 0.000 0.505 15 H N 1.733 120.591 119.070 -0.353 0.000 2.588 15 H HA 0.086 4.643 4.556 0.002 0.000 0.223 15 H C -0.050 175.146 175.328 -0.220 0.000 1.804 15 H CA 0.147 55.908 56.048 -0.478 0.000 1.269 15 H CB -0.516 28.575 29.762 -1.117 0.000 1.670 15 H HN 0.397 nan 8.280 nan 0.000 0.539 16 N N 0.805 119.444 118.700 -0.103 0.000 2.351 16 N HA -0.019 4.723 4.740 0.003 0.000 0.254 16 N C -0.486 175.000 175.510 -0.040 0.000 1.241 16 N CA -0.522 52.503 53.050 -0.041 0.000 0.883 16 N CB 0.504 38.969 38.487 -0.037 0.000 1.202 16 N HN 0.316 nan 8.380 nan 0.000 0.512 17 N N -0.769 117.901 118.700 -0.050 0.000 2.831 17 N HA 0.184 4.925 4.740 0.003 0.000 0.276 17 N C 0.573 176.073 175.510 -0.017 0.000 1.416 17 N CA -0.634 52.394 53.050 -0.037 0.000 0.799 17 N CB 0.840 39.294 38.487 -0.055 0.000 1.554 17 N HN -0.052 nan 8.380 nan 0.000 0.541 18 S N -0.917 114.776 115.700 -0.012 0.000 2.469 18 S HA -0.109 4.363 4.470 0.003 0.000 0.238 18 S C 1.079 175.684 174.600 0.007 0.000 0.998 18 S CA 0.720 58.920 58.200 0.001 0.000 0.957 18 S CB -0.468 62.731 63.200 -0.002 0.000 0.764 18 S HN 0.574 nan 8.310 nan 0.000 0.514 19 K N 0.754 121.150 120.400 -0.007 0.000 2.167 19 K HA 0.189 4.511 4.320 0.003 0.000 0.203 19 K C 0.523 177.133 176.600 0.017 0.000 1.052 19 K CA 0.836 57.121 56.287 -0.003 0.000 0.956 19 K CB 0.039 32.521 32.500 -0.030 0.000 0.735 19 K HN 0.285 nan 8.250 nan 0.000 0.451 20 S N 0.460 116.162 115.700 0.003 0.000 2.653 20 S HA 0.207 4.679 4.470 0.003 0.000 0.268 20 S C -1.463 173.160 174.600 0.038 0.000 1.153 20 S CA -0.680 57.549 58.200 0.048 0.000 1.036 20 S CB 1.520 64.737 63.200 0.028 0.000 1.103 20 S HN 0.003 nan 8.310 nan 0.000 0.466 21 T N 5.445 120.088 114.554 0.148 0.000 2.833 21 T HA 0.546 4.897 4.350 0.003 0.000 0.297 21 T C -1.358 173.562 174.700 0.366 0.000 1.015 21 T CA -0.285 61.911 62.100 0.161 0.000 0.963 21 T CB 0.242 69.163 68.868 0.089 0.000 0.955 21 T HN 0.509 nan 8.240 nan 0.000 0.449 22 W N 3.969 125.260 121.300 -0.014 0.000 2.781 22 W HA 0.808 5.468 4.660 0.000 0.000 0.345 22 W C -0.817 175.669 176.519 -0.056 0.000 1.085 22 W CA -1.470 55.828 57.345 -0.077 0.000 1.198 22 W CB 1.149 30.508 29.460 -0.169 0.000 1.423 22 W HN 0.542 nan 8.180 nan 0.000 0.532 23 L N -0.031 121.279 121.223 0.146 0.000 2.671 23 L HA 0.708 5.049 4.340 0.003 0.000 0.259 23 L C -1.348 175.542 176.870 0.034 0.000 1.021 23 L CA -1.439 53.435 54.840 0.057 0.000 0.871 23 L CB 1.064 43.109 42.059 -0.024 0.000 1.472 23 L HN 0.299 nan 8.230 nan 0.000 0.410 24 I N 1.690 122.262 120.570 0.004 0.000 2.412 24 I HA 0.602 4.773 4.170 0.003 0.000 0.296 24 I C -0.847 175.198 176.117 -0.121 0.000 0.987 24 I CA -0.551 60.755 61.300 0.010 0.000 1.180 24 I CB 1.733 39.759 38.000 0.043 0.000 1.340 24 I HN 0.408 nan 8.210 nan 0.000 0.455 25 L N 6.910 128.055 121.223 -0.131 0.000 2.406 25 L HA 0.500 4.842 4.340 0.003 0.000 0.270 25 L C 0.101 176.872 176.870 -0.165 0.000 0.982 25 L CA -0.559 54.059 54.840 -0.372 0.000 0.843 25 L CB 1.009 42.576 42.059 -0.821 0.000 1.225 25 L HN 0.754 nan 8.230 nan 0.000 0.412 26 H N 2.142 121.203 119.070 -0.014 0.000 1.452 26 H HA -0.333 4.224 4.556 0.002 0.000 0.090 26 H C 0.373 175.764 175.328 0.106 0.000 0.623 26 H CA 2.689 58.775 56.048 0.063 0.000 1.901 26 H CB -1.006 28.770 29.762 0.023 0.000 2.257 26 H HN 0.784 nan 8.280 nan 0.000 0.961 27 Y N 1.068 121.499 120.300 0.218 0.000 2.584 27 Y HA 0.571 5.123 4.550 0.002 0.000 0.254 27 Y C 0.176 176.138 175.900 0.102 0.000 1.177 27 Y CA -0.483 57.701 58.100 0.140 0.000 1.216 27 Y CB 0.450 38.983 38.460 0.122 0.000 1.172 27 Y HN 0.017 nan 8.280 nan 0.000 0.529 28 K N 0.964 121.216 120.400 -0.247 0.000 2.156 28 K HA 0.657 4.978 4.320 0.003 0.000 0.250 28 K C -1.080 175.435 176.600 -0.141 0.000 0.955 28 K CA -1.119 55.002 56.287 -0.276 0.000 0.855 28 K CB 2.871 35.078 32.500 -0.489 0.000 1.101 28 K HN -0.051 nan 8.250 nan 0.000 0.434 29 V N 2.907 122.647 119.914 -0.289 0.000 2.435 29 V HA 0.326 4.448 4.120 0.003 0.000 0.290 29 V C -1.171 174.621 176.094 -0.503 0.000 1.030 29 V CA -0.763 61.384 62.300 -0.255 0.000 0.881 29 V CB 0.520 32.155 31.823 -0.314 0.000 0.983 29 V HN 0.555 nan 8.190 nan 0.000 0.445 30 Y N 1.627 121.708 120.300 -0.365 0.000 2.376 30 Y HA 0.498 5.050 4.550 0.004 0.000 0.340 30 Y C -0.030 175.638 175.900 -0.386 0.000 0.965 30 Y CA -1.426 56.471 58.100 -0.339 0.000 1.078 30 Y CB 1.526 39.815 38.460 -0.285 0.000 1.193 30 Y HN 0.574 nan 8.280 nan 0.000 0.452 31 D N 3.678 123.933 120.400 -0.242 0.000 2.412 31 D HA 0.274 4.916 4.640 0.003 0.000 0.224 31 D C -0.157 176.130 176.300 -0.022 0.000 1.093 31 D CA -0.067 53.823 54.000 -0.183 0.000 0.850 31 D CB 0.868 41.528 40.800 -0.234 0.000 1.046 31 D HN 0.668 nan 8.370 nan 0.000 0.507 32 L N 3.016 124.223 121.223 -0.027 0.000 2.769 32 L HA 0.083 4.424 4.340 0.003 0.000 0.240 32 L C 1.948 178.810 176.870 -0.014 0.000 1.163 32 L CA -0.154 54.586 54.840 -0.166 0.000 0.962 32 L CB 0.055 42.019 42.059 -0.160 0.000 1.258 32 L HN 0.306 nan 8.230 nan 0.000 0.513 33 T N 0.393 114.996 114.554 0.082 0.000 2.649 33 T HA -0.254 4.097 4.350 0.003 0.000 0.268 33 T C 1.614 176.362 174.700 0.081 0.000 1.036 33 T CA 1.683 63.841 62.100 0.097 0.000 1.157 33 T CB -0.120 68.832 68.868 0.140 0.000 0.861 33 T HN 0.336 nan 8.240 nan 0.000 0.445 34 K N -0.277 120.190 120.400 0.113 0.000 2.476 34 K HA 0.227 4.549 4.320 0.003 0.000 0.196 34 K C 1.076 177.781 176.600 0.175 0.000 1.025 34 K CA -0.005 56.364 56.287 0.138 0.000 1.138 34 K CB 0.057 32.664 32.500 0.178 0.000 0.860 34 K HN 0.405 nan 8.250 nan 0.000 0.515 35 F N 0.136 120.021 119.950 -0.108 0.000 2.727 35 F HA 0.173 4.702 4.527 0.003 0.000 0.302 35 F C 1.269 177.021 175.800 -0.080 0.000 1.107 35 F CA -0.095 57.805 58.000 -0.165 0.000 1.277 35 F CB 0.356 38.979 39.000 -0.629 0.000 1.079 35 F HN -0.143 nan 8.300 nan 0.000 0.594 36 L N 0.602 121.754 121.223 -0.118 0.000 2.034 36 L HA -0.294 4.048 4.340 0.003 0.000 0.217 36 L C 1.835 178.594 176.870 -0.185 0.000 1.077 36 L CA 2.036 56.790 54.840 -0.143 0.000 0.769 36 L CB -0.664 41.366 42.059 -0.048 0.000 0.890 36 L HN 0.217 nan 8.230 nan 0.000 0.435 37 E N -0.799 119.318 120.200 -0.139 0.000 2.482 37 E HA -0.120 4.232 4.350 0.003 0.000 0.196 37 E C 1.645 178.151 176.600 -0.155 0.000 1.047 37 E CA 0.358 56.691 56.400 -0.112 0.000 0.869 37 E CB 0.207 29.877 29.700 -0.050 0.000 0.836 37 E HN 0.553 nan 8.360 nan 0.000 0.520 38 E N -0.286 119.744 120.200 -0.283 0.000 2.447 38 E HA -0.001 4.351 4.350 0.003 0.000 0.204 38 E C 0.344 176.686 176.600 -0.430 0.000 0.977 38 E CA -0.146 56.103 56.400 -0.252 0.000 0.950 38 E CB 0.223 29.886 29.700 -0.061 0.000 0.975 38 E HN 0.267 nan 8.360 nan 0.000 0.496 39 H N 2.757 121.206 119.070 -1.035 0.000 3.217 39 H HA -0.016 4.541 4.556 0.003 0.000 0.272 39 H C -1.767 173.418 175.328 -0.238 0.000 0.929 39 H CA -1.218 54.325 56.048 -0.842 0.000 1.425 39 H CB 0.916 30.245 29.762 -0.721 0.000 1.505 39 H HN -0.075 nan 8.280 nan 0.000 0.542 40 P HA -0.116 nan 4.420 nan 0.000 0.218 40 P C 1.320 178.367 177.300 -0.422 0.000 1.146 40 P CA 1.533 64.480 63.100 -0.255 0.000 0.813 40 P CB 0.064 31.707 31.700 -0.095 0.000 0.778 41 G N -1.702 106.525 108.800 -0.955 0.000 2.920 41 G HA2 0.361 4.323 3.960 0.003 0.000 0.208 41 G HA3 0.361 4.323 3.960 0.003 0.000 0.208 41 G C 0.613 175.325 174.900 -0.312 0.000 1.159 41 G CA 0.369 45.078 45.100 -0.651 0.000 0.784 41 G HN 0.583 nan 8.290 nan 0.000 0.535 42 G N -0.588 108.051 108.800 -0.268 0.000 2.662 42 G HA2 -0.168 3.794 3.960 0.003 0.000 0.686 42 G HA3 -0.168 3.794 3.960 0.003 0.000 0.686 42 G C 0.216 175.180 174.900 0.107 0.000 1.271 42 G CA 0.193 45.266 45.100 -0.045 0.000 0.816 42 G HN 0.204 nan 8.290 nan 0.000 0.608 43 E N -0.546 119.675 120.200 0.035 0.000 2.086 43 E HA -0.054 4.297 4.350 0.003 0.000 0.190 43 E C 2.126 178.750 176.600 0.041 0.000 0.975 43 E CA 0.876 57.295 56.400 0.030 0.000 0.813 43 E CB -0.071 29.625 29.700 -0.008 0.000 0.768 43 E HN 0.488 nan 8.360 nan 0.000 0.457 44 E N 0.542 120.761 120.200 0.033 0.000 2.097 44 E HA -0.188 4.164 4.350 0.003 0.000 0.196 44 E C 2.098 178.725 176.600 0.044 0.000 1.000 44 E CA 0.939 57.357 56.400 0.029 0.000 0.804 44 E CB -0.352 29.360 29.700 0.019 0.000 0.740 44 E HN 0.200 nan 8.360 nan 0.000 0.454 45 V N 0.739 120.698 119.914 0.075 0.000 2.427 45 V HA -0.202 3.920 4.120 0.003 0.000 0.248 45 V C 2.295 178.436 176.094 0.078 0.000 1.051 45 V CA 1.198 63.553 62.300 0.091 0.000 1.048 45 V CB -0.179 31.732 31.823 0.146 0.000 0.666 45 V HN 0.200 nan 8.190 nan 0.000 0.456 46 L N -0.639 120.624 121.223 0.066 0.000 2.072 46 L HA -0.091 4.251 4.340 0.003 0.000 0.205 46 L C 2.788 179.664 176.870 0.011 0.000 1.079 46 L CA 1.644 56.489 54.840 0.009 0.000 0.752 46 L CB -0.625 41.410 42.059 -0.040 0.000 0.906 46 L HN 0.211 nan 8.230 nan 0.000 0.436 47 R N 0.258 120.768 120.500 0.016 0.000 2.105 47 R HA -0.170 4.172 4.340 0.003 0.000 0.239 47 R C 2.085 178.393 176.300 0.014 0.000 1.135 47 R CA 1.355 57.462 56.100 0.012 0.000 0.967 47 R CB -0.233 30.073 30.300 0.009 0.000 0.861 47 R HN 0.444 nan 8.270 nan 0.000 0.442 48 E N 0.076 120.288 120.200 0.020 0.000 2.268 48 E HA -0.156 4.196 4.350 0.003 0.000 0.195 48 E C 1.637 178.250 176.600 0.021 0.000 0.995 48 E CA 0.647 57.059 56.400 0.020 0.000 0.836 48 E CB 0.175 29.889 29.700 0.024 0.000 0.763 48 E HN 0.304 nan 8.360 nan 0.000 0.491 49 Q N -0.409 119.404 119.800 0.022 0.000 2.384 49 Q HA 0.191 4.533 4.340 0.003 0.000 0.207 49 Q C 0.390 176.401 176.000 0.018 0.000 0.904 49 Q CA 0.024 55.839 55.803 0.020 0.000 0.933 49 Q CB 0.562 29.311 28.738 0.019 0.000 1.077 49 Q HN 0.089 nan 8.270 nan 0.000 0.522 50 A N 0.377 123.209 122.820 0.020 0.000 2.561 50 A HA 0.345 4.666 4.320 0.003 0.000 0.234 50 A C 1.273 178.881 177.584 0.040 0.000 1.055 50 A CA 1.112 53.169 52.037 0.033 0.000 0.756 50 A CB -0.330 18.686 19.000 0.026 0.000 0.986 50 A HN 0.538 nan 8.150 nan 0.000 0.505 51 G N 0.901 109.743 108.800 0.071 0.000 2.162 51 G HA2 0.150 4.111 3.960 0.003 0.000 0.260 51 G HA3 0.150 4.111 3.960 0.003 0.000 0.260 51 G C 0.869 175.810 174.900 0.069 0.000 0.976 51 G CA 0.821 45.964 45.100 0.072 0.000 0.655 51 G HN 2.283 nan 8.290 nan 0.000 0.533 52 G N -1.307 107.529 108.800 0.060 0.000 2.921 52 G HA2 0.540 4.502 3.960 0.003 0.000 0.291 52 G HA3 0.540 4.502 3.960 0.003 0.000 0.291 52 G C -1.712 173.210 174.900 0.037 0.000 1.370 52 G CA 0.226 45.356 45.100 0.050 0.000 0.847 52 G HN 0.290 nan 8.290 nan 0.000 0.532 53 D N 0.245 120.664 120.400 0.031 0.000 2.339 53 D HA 0.493 5.134 4.640 0.003 0.000 0.241 53 D C 0.722 177.019 176.300 -0.005 0.000 1.183 53 D CA -0.082 53.925 54.000 0.011 0.000 0.859 53 D CB 1.252 42.069 40.800 0.027 0.000 1.067 53 D HN 0.468 nan 8.370 nan 0.000 0.484 54 A N 3.264 126.060 122.820 -0.040 0.000 2.545 54 A HA 0.138 4.459 4.320 0.003 0.000 0.277 54 A C 1.753 179.334 177.584 -0.004 0.000 1.301 54 A CA -0.216 51.810 52.037 -0.018 0.000 0.935 54 A CB -0.055 18.927 19.000 -0.031 0.000 1.093 54 A HN 0.564 nan 8.150 nan 0.000 0.519 55 T N 0.507 115.026 114.554 -0.059 0.000 2.635 55 T HA -0.177 4.175 4.350 0.003 0.000 0.267 55 T C 1.791 176.532 174.700 0.068 0.000 1.040 55 T CA 1.819 63.872 62.100 -0.079 0.000 1.156 55 T CB -0.144 68.613 68.868 -0.186 0.000 0.863 55 T HN 0.517 nan 8.240 nan 0.000 0.430 56 E N 1.452 121.684 120.200 0.053 0.000 2.038 56 E HA -0.136 4.216 4.350 0.003 0.000 0.195 56 E C 2.160 178.811 176.600 0.085 0.000 1.000 56 E CA 1.412 57.853 56.400 0.068 0.000 0.803 56 E CB -0.621 29.109 29.700 0.051 0.000 0.750 56 E HN 0.576 nan 8.360 nan 0.000 0.448 57 N N 0.838 119.595 118.700 0.095 0.000 2.120 57 N HA -0.156 4.585 4.740 0.003 0.000 0.188 57 N C 1.576 177.186 175.510 0.166 0.000 1.024 57 N CA 1.207 54.320 53.050 0.106 0.000 0.852 57 N CB -0.545 38.002 38.487 0.100 0.000 1.003 57 N HN 0.383 nan 8.380 nan 0.000 0.424 58 W N 2.177 123.485 121.300 0.013 0.000 2.388 58 W HA -0.074 4.588 4.660 0.004 0.000 0.294 58 W C 0.727 177.318 176.519 0.119 0.000 1.212 58 W CA 1.161 58.531 57.345 0.042 0.000 1.271 58 W CB -0.072 29.304 29.460 -0.140 0.000 1.126 58 W HN 0.181 nan 8.180 nan 0.000 0.535 59 E N 0.136 120.317 120.200 -0.032 0.000 2.299 59 E HA -0.136 4.216 4.350 0.003 0.000 0.193 59 E C 1.549 178.101 176.600 -0.080 0.000 0.998 59 E CA 0.859 57.181 56.400 -0.130 0.000 0.851 59 E CB -0.101 29.633 29.700 0.056 0.000 0.795 59 E HN 0.155 nan 8.360 nan 0.000 0.492 60 D N 0.615 121.000 120.400 -0.025 0.000 2.123 60 D HA -0.127 4.515 4.640 0.003 0.000 0.200 60 D C 2.174 178.438 176.300 -0.059 0.000 0.976 60 D CA 1.163 55.149 54.000 -0.024 0.000 0.831 60 D CB -0.087 40.715 40.800 0.004 0.000 0.974 60 D HN 0.162 nan 8.370 nan 0.000 0.469 61 V N -1.986 117.881 119.914 -0.079 0.000 2.913 61 V HA 0.177 4.299 4.120 0.003 0.000 0.260 61 V C 1.297 177.264 176.094 -0.212 0.000 1.098 61 V CA 0.929 63.145 62.300 -0.140 0.000 1.121 61 V CB -1.028 30.697 31.823 -0.164 0.000 0.714 61 V HN 0.249 nan 8.190 nan 0.000 0.487 62 G N 0.122 108.796 108.800 -0.211 0.000 2.452 62 G HA2 -0.229 3.733 3.960 0.003 0.000 0.275 62 G HA3 -0.229 3.733 3.960 0.003 0.000 0.275 62 G C -0.315 174.434 174.900 -0.251 0.000 1.131 62 G CA 0.188 45.172 45.100 -0.193 0.000 1.031 62 G HN 0.841 nan 8.290 nan 0.000 0.511 63 H N 0.758 119.634 119.070 -0.324 0.000 2.732 63 H HA 0.480 5.037 4.556 0.003 0.000 0.351 63 H C 1.485 176.702 175.328 -0.186 0.000 1.090 63 H CA 0.985 56.848 56.048 -0.309 0.000 1.431 63 H CB 0.902 30.267 29.762 -0.661 0.000 1.447 63 H HN 0.597 nan 8.280 nan 0.000 0.582 64 S N 1.273 116.990 115.700 0.029 0.000 2.624 64 S HA 0.008 4.479 4.470 0.003 0.000 0.263 64 S C 1.297 175.934 174.600 0.061 0.000 1.287 64 S CA -0.309 57.909 58.200 0.031 0.000 0.990 64 S CB 1.016 64.238 63.200 0.038 0.000 0.950 64 S HN 0.703 nan 8.310 nan 0.000 0.561 65 T N 1.041 115.625 114.554 0.051 0.000 2.833 65 T HA -0.094 4.258 4.350 0.003 0.000 0.269 65 T C 1.010 175.761 174.700 0.085 0.000 1.054 65 T CA 1.715 63.853 62.100 0.064 0.000 1.135 65 T CB -0.604 68.292 68.868 0.046 0.000 0.869 65 T HN 0.625 nan 8.240 nan 0.000 0.466 66 D N 1.218 121.668 120.400 0.084 0.000 2.144 66 D HA 0.044 4.686 4.640 0.003 0.000 0.200 66 D C 2.337 178.718 176.300 0.136 0.000 0.978 66 D CA 1.077 55.133 54.000 0.094 0.000 0.833 66 D CB -0.430 40.421 40.800 0.086 0.000 0.961 66 D HN 0.404 nan 8.370 nan 0.000 0.470 67 A N 0.983 123.909 122.820 0.177 0.000 1.898 67 A HA -0.166 4.156 4.320 0.003 0.000 0.216 67 A C 2.162 179.924 177.584 0.297 0.000 1.181 67 A CA 1.056 53.253 52.037 0.266 0.000 0.620 67 A CB -0.323 18.890 19.000 0.355 0.000 0.819 67 A HN 0.093 nan 8.150 nan 0.000 0.442 68 R N -0.452 120.210 120.500 0.270 0.000 2.081 68 R HA -0.101 4.241 4.340 0.003 0.000 0.235 68 R C 2.018 178.426 176.300 0.180 0.000 1.131 68 R CA 1.327 57.617 56.100 0.317 0.000 0.960 68 R CB -0.327 30.126 30.300 0.255 0.000 0.856 68 R HN 0.543 nan 8.270 nan 0.000 0.436 69 E N 0.909 121.181 120.200 0.120 0.000 2.051 69 E HA -0.187 4.165 4.350 0.003 0.000 0.192 69 E C 2.024 178.642 176.600 0.029 0.000 0.991 69 E CA 0.843 57.279 56.400 0.061 0.000 0.799 69 E CB -0.258 29.469 29.700 0.046 0.000 0.748 69 E HN 0.130 nan 8.360 nan 0.000 0.449 70 L N 1.607 122.861 121.223 0.052 0.000 2.131 70 L HA -0.139 4.203 4.340 0.003 0.000 0.210 70 L C 2.343 179.196 176.870 -0.028 0.000 1.092 70 L CA 1.994 56.837 54.840 0.005 0.000 0.759 70 L CB -0.708 41.402 42.059 0.086 0.000 0.903 70 L HN 0.070 nan 8.230 nan 0.000 0.435 71 S N -1.263 114.464 115.700 0.045 0.000 2.419 71 S HA -0.210 4.261 4.470 0.003 0.000 0.233 71 S C 1.934 176.608 174.600 0.123 0.000 1.016 71 S CA 1.027 59.255 58.200 0.046 0.000 0.974 71 S CB -0.589 62.486 63.200 -0.209 0.000 0.786 71 S HN 0.568 nan 8.310 nan 0.000 0.492 72 K N 1.190 121.599 120.400 0.016 0.000 2.147 72 K HA -0.077 4.245 4.320 0.003 0.000 0.205 72 K C 2.388 178.873 176.600 -0.191 0.000 1.049 72 K CA 1.614 57.867 56.287 -0.057 0.000 0.936 72 K CB -0.695 31.765 32.500 -0.066 0.000 0.722 72 K HN 0.767 nan 8.250 nan 0.000 0.446 73 T N -1.468 112.890 114.554 -0.327 0.000 3.098 73 T HA -0.073 4.278 4.350 0.003 0.000 0.266 73 T C 1.170 175.476 174.700 -0.657 0.000 1.145 73 T CA 0.719 62.505 62.100 -0.524 0.000 1.092 73 T CB -0.205 68.248 68.868 -0.691 0.000 0.908 73 T HN 0.025 nan 8.240 nan 0.000 0.526 74 F N 0.632 120.492 119.950 -0.151 0.000 2.678 74 F HA 0.518 5.047 4.527 0.002 0.000 0.305 74 F C 0.737 176.358 175.800 -0.298 0.000 1.090 74 F CA -1.732 56.170 58.000 -0.164 0.000 1.272 74 F CB -0.134 38.798 39.000 -0.114 0.000 1.060 74 F HN 0.124 nan 8.300 nan 0.000 0.576 75 I N 2.547 122.917 120.570 -0.333 0.000 2.618 75 I HA -0.030 4.141 4.170 0.003 0.000 0.284 75 I C 1.286 177.158 176.117 -0.409 0.000 1.146 75 I CA 0.430 61.367 61.300 -0.605 0.000 1.425 75 I CB 0.728 38.360 38.000 -0.613 0.000 1.383 75 I HN 0.185 nan 8.210 nan 0.000 0.562 76 I N 1.995 122.297 120.570 -0.447 0.000 4.338 76 I HA 0.627 4.799 4.170 0.003 0.000 0.329 76 I C 0.570 176.555 176.117 -0.220 0.000 1.378 76 I CA -0.165 60.932 61.300 -0.337 0.000 1.170 76 I CB 0.574 38.296 38.000 -0.463 0.000 1.206 76 I HN 0.661 nan 8.210 nan 0.000 0.432 77 G N 0.794 109.441 108.800 -0.256 0.000 2.333 77 G HA2 0.301 4.263 3.960 0.003 0.000 0.288 77 G HA3 0.301 4.263 3.960 0.003 0.000 0.288 77 G C -1.946 172.854 174.900 -0.167 0.000 1.286 77 G CA -0.660 44.343 45.100 -0.160 0.000 0.865 77 G HN 0.182 nan 8.290 nan 0.000 0.506 78 E N -1.191 118.944 120.200 -0.108 0.000 2.359 78 E HA 0.570 4.922 4.350 0.003 0.000 0.266 78 E C -1.129 175.613 176.600 0.237 0.000 0.920 78 E CA -0.972 55.449 56.400 0.036 0.000 0.788 78 E CB 2.860 32.606 29.700 0.076 0.000 1.279 78 E HN 0.419 nan 8.360 nan 0.000 0.438 79 L N 2.359 123.759 121.223 0.294 0.000 2.367 79 L HA 0.110 4.451 4.340 0.003 0.000 0.275 79 L C 0.043 177.142 176.870 0.381 0.000 1.129 79 L CA -0.039 54.994 54.840 0.321 0.000 0.839 79 L CB 0.330 42.542 42.059 0.255 0.000 1.133 79 L HN 0.519 nan 8.230 nan 0.000 0.453 80 H N 6.713 125.941 119.070 0.263 0.000 3.064 80 H HA 0.012 4.569 4.556 0.002 0.000 0.329 80 H C -1.869 173.461 175.328 0.004 0.000 1.020 80 H CA -0.932 55.176 56.048 0.100 0.000 1.402 80 H CB 1.047 30.850 29.762 0.067 0.000 1.379 80 H HN 0.538 nan 8.280 nan 0.000 0.594 81 P HA -0.155 nan 4.420 nan 0.000 0.216 81 P C 0.959 178.356 177.300 0.161 0.000 1.150 81 P CA 1.440 64.538 63.100 -0.003 0.000 0.843 81 P CB 0.324 31.905 31.700 -0.199 0.000 0.787 82 D N -0.921 119.695 120.400 0.360 0.000 2.265 82 D HA -0.126 4.516 4.640 0.003 0.000 0.208 82 D C 0.870 177.213 176.300 0.072 0.000 0.977 82 D CA 1.122 55.191 54.000 0.115 0.000 0.871 82 D CB -0.490 40.269 40.800 -0.067 0.000 0.925 82 D HN 0.235 nan 8.370 nan 0.000 0.485 83 D N -0.303 120.168 120.400 0.119 0.000 2.369 83 D HA 0.086 4.728 4.640 0.003 0.000 0.211 83 D C 0.798 177.160 176.300 0.104 0.000 1.077 83 D CA -0.041 54.018 54.000 0.098 0.000 0.842 83 D CB 0.656 41.528 40.800 0.120 0.000 0.947 83 D HN 0.154 nan 8.370 nan 0.000 0.509 84 R N 0.000 120.563 120.500 0.105 0.000 2.786 84 R HA 0.000 4.342 4.340 0.003 0.000 0.208 84 R CA 0.000 56.160 56.100 0.099 0.000 0.921 84 R CB 0.000 30.357 30.300 0.095 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535