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 1m2i_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EAVLREQAGG DATA SEQUENCE DATANFEDVG 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 0.000 177.482 177.584 -0.170 0.000 1.274 3 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 3 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 4 V N 0.363 120.125 119.914 -0.254 0.000 2.808 4 V HA 0.726 4.856 4.120 0.017 0.000 0.308 4 V C -0.713 175.071 176.094 -0.517 0.000 1.099 4 V CA -0.589 61.486 62.300 -0.375 0.000 0.920 4 V CB 1.771 33.322 31.823 -0.452 0.000 1.014 4 V HN 1.076 nan 8.190 nan 0.000 0.425 5 K N 5.113 125.252 120.400 -0.436 0.000 2.183 5 K HA 0.540 4.870 4.320 0.017 0.000 0.274 5 K C -1.696 174.616 176.600 -0.480 0.000 1.009 5 K CA -0.413 55.616 56.287 -0.431 0.000 0.888 5 K CB 1.038 33.342 32.500 -0.328 0.000 1.078 5 K HN 0.755 nan 8.250 nan 0.000 0.459 6 Y N 2.791 122.934 120.300 -0.261 0.000 2.377 6 Y HA 0.311 4.871 4.550 0.016 0.000 0.339 6 Y C -0.785 175.004 175.900 -0.185 0.000 1.011 6 Y CA -1.005 57.004 58.100 -0.152 0.000 1.093 6 Y CB 1.345 39.715 38.460 -0.150 0.000 1.201 6 Y HN 0.471 nan 8.280 nan 0.000 0.455 7 Y N 0.495 120.959 120.300 0.272 0.000 2.468 7 Y HA 0.436 4.998 4.550 0.020 0.000 0.342 7 Y C 0.465 176.506 175.900 0.235 0.000 1.021 7 Y CA -1.149 57.094 58.100 0.237 0.000 1.079 7 Y CB 2.033 40.626 38.460 0.221 0.000 1.226 7 Y HN 0.555 nan 8.280 nan 0.000 0.460 8 T N -1.201 113.562 114.554 0.348 0.000 2.902 8 T HA 0.348 4.708 4.350 0.017 0.000 0.280 8 T C 0.987 175.813 174.700 0.209 0.000 0.992 8 T CA -0.767 61.460 62.100 0.211 0.000 1.015 8 T CB 0.812 69.737 68.868 0.094 0.000 1.044 8 T HN 0.682 nan 8.240 nan 0.000 0.520 9 L N 0.179 121.488 121.223 0.143 0.000 2.079 9 L HA -0.072 4.278 4.340 0.017 0.000 0.210 9 L C 3.018 179.956 176.870 0.114 0.000 1.081 9 L CA 1.747 56.664 54.840 0.129 0.000 0.752 9 L CB -0.577 41.536 42.059 0.090 0.000 0.896 9 L HN 0.904 nan 8.230 nan 0.000 0.433 10 E N 0.445 120.699 120.200 0.090 0.000 2.085 10 E HA -0.253 4.107 4.350 0.017 0.000 0.194 10 E C 1.943 178.596 176.600 0.089 0.000 0.994 10 E CA 1.483 57.923 56.400 0.068 0.000 0.801 10 E CB 0.105 29.832 29.700 0.045 0.000 0.743 10 E HN 0.548 nan 8.360 nan 0.000 0.453 11 E N 0.256 120.548 120.200 0.152 0.000 2.046 11 E HA -0.151 4.209 4.350 0.017 0.000 0.190 11 E C 2.267 178.996 176.600 0.215 0.000 0.982 11 E CA 1.138 57.660 56.400 0.203 0.000 0.800 11 E CB -0.104 29.809 29.700 0.355 0.000 0.756 11 E HN 0.365 nan 8.360 nan 0.000 0.449 12 I N 1.643 122.372 120.570 0.265 0.000 2.286 12 I HA -0.310 3.871 4.170 0.017 0.000 0.248 12 I C 2.830 179.036 176.117 0.149 0.000 1.115 12 I CA 1.196 62.667 61.300 0.284 0.000 1.392 12 I CB -0.318 37.857 38.000 0.291 0.000 1.065 12 I HN 0.154 nan 8.210 nan 0.000 0.418 13 Q N 1.849 121.703 119.800 0.090 0.000 2.297 13 Q HA -0.232 4.118 4.340 0.017 0.000 0.208 13 Q C 1.845 177.815 176.000 -0.050 0.000 0.981 13 Q CA 1.475 57.295 55.803 0.028 0.000 0.876 13 Q CB 0.011 28.764 28.738 0.025 0.000 0.921 13 Q HN 0.487 nan 8.270 nan 0.000 0.446 14 K N -0.395 119.936 120.400 -0.116 0.000 2.365 14 K HA -0.036 4.294 4.320 0.017 0.000 0.199 14 K C 0.170 176.467 176.600 -0.506 0.000 1.045 14 K CA 0.364 56.478 56.287 -0.289 0.000 0.962 14 K CB 0.142 32.428 32.500 -0.355 0.000 0.759 14 K HN 0.358 nan 8.250 nan 0.000 0.469 15 H N 1.913 120.755 119.070 -0.379 0.000 2.652 15 H HA 0.088 4.653 4.556 0.015 0.000 0.233 15 H C -0.198 174.985 175.328 -0.242 0.000 1.762 15 H CA -0.010 55.737 56.048 -0.500 0.000 1.285 15 H CB -0.319 28.729 29.762 -1.190 0.000 1.668 15 H HN 0.274 nan 8.280 nan 0.000 0.550 16 N N 1.179 119.804 118.700 -0.125 0.000 2.636 16 N HA -0.030 4.721 4.740 0.017 0.000 0.287 16 N C -0.851 174.624 175.510 -0.059 0.000 1.817 16 N CA -0.575 52.443 53.050 -0.052 0.000 0.842 16 N CB -0.273 38.194 38.487 -0.032 0.000 1.353 16 N HN 0.385 nan 8.380 nan 0.000 0.500 17 N N -1.359 117.302 118.700 -0.066 0.000 3.167 17 N HA 0.348 5.098 4.740 0.017 0.000 0.323 17 N C 0.671 176.163 175.510 -0.029 0.000 1.478 17 N CA -0.266 52.752 53.050 -0.054 0.000 0.753 17 N CB 0.282 38.722 38.487 -0.079 0.000 1.721 17 N HN -0.079 nan 8.380 nan 0.000 0.618 18 S N -1.619 114.068 115.700 -0.022 0.000 2.474 18 S HA -0.142 4.339 4.470 0.017 0.000 0.235 18 S C 1.321 175.923 174.600 0.002 0.000 0.997 18 S CA 0.997 59.193 58.200 -0.007 0.000 0.949 18 S CB -0.349 62.847 63.200 -0.007 0.000 0.766 18 S HN 0.650 nan 8.310 nan 0.000 0.517 19 K N 0.557 120.953 120.400 -0.007 0.000 2.242 19 K HA 0.206 4.536 4.320 0.017 0.000 0.200 19 K C 0.268 176.889 176.600 0.036 0.000 1.050 19 K CA 0.556 56.849 56.287 0.009 0.000 0.981 19 K CB 0.270 32.764 32.500 -0.010 0.000 0.795 19 K HN 0.308 nan 8.250 nan 0.000 0.477 20 S N -0.412 115.301 115.700 0.020 0.000 2.543 20 S HA 0.353 4.833 4.470 0.017 0.000 0.271 20 S C -1.586 173.047 174.600 0.055 0.000 1.148 20 S CA -0.657 57.587 58.200 0.072 0.000 0.914 20 S CB 2.169 65.424 63.200 0.092 0.000 1.096 20 S HN 0.068 nan 8.310 nan 0.000 0.471 21 T N 4.776 119.425 114.554 0.158 0.000 2.930 21 T HA 0.499 4.859 4.350 0.017 0.000 0.313 21 T C -1.581 173.333 174.700 0.357 0.000 1.019 21 T CA -0.307 61.891 62.100 0.163 0.000 1.004 21 T CB 0.195 69.122 68.868 0.099 0.000 0.987 21 T HN 0.509 nan 8.240 nan 0.000 0.456 22 W N 3.914 125.223 121.300 0.014 0.000 2.706 22 W HA 0.824 5.492 4.660 0.012 0.000 0.346 22 W C -0.784 175.724 176.519 -0.018 0.000 1.071 22 W CA -1.483 55.839 57.345 -0.039 0.000 1.206 22 W CB 1.087 30.475 29.460 -0.119 0.000 1.413 22 W HN 0.528 nan 8.180 nan 0.000 0.542 23 L N 0.125 121.471 121.223 0.206 0.000 2.671 23 L HA 0.698 5.048 4.340 0.017 0.000 0.259 23 L C -1.162 175.773 176.870 0.108 0.000 1.021 23 L CA -1.404 53.505 54.840 0.114 0.000 0.871 23 L CB 1.209 43.286 42.059 0.029 0.000 1.472 23 L HN 0.288 nan 8.230 nan 0.000 0.410 24 I N 1.712 122.324 120.570 0.070 0.000 2.441 24 I HA 0.629 4.809 4.170 0.017 0.000 0.295 24 I C -0.958 175.141 176.117 -0.031 0.000 0.994 24 I CA -0.568 60.781 61.300 0.082 0.000 1.144 24 I CB 1.784 39.838 38.000 0.090 0.000 1.314 24 I HN 0.411 nan 8.210 nan 0.000 0.445 25 L N 5.850 127.076 121.223 0.004 0.000 2.441 25 L HA 0.423 4.773 4.340 0.017 0.000 0.270 25 L C -0.489 176.349 176.870 -0.053 0.000 0.973 25 L CA -0.756 53.951 54.840 -0.222 0.000 0.842 25 L CB 1.222 42.941 42.059 -0.566 0.000 1.239 25 L HN 0.656 nan 8.230 nan 0.000 0.406 26 H N 3.968 122.922 119.070 -0.193 0.000 2.677 26 H HA -0.223 4.344 4.556 0.018 0.000 0.321 26 H C -0.162 175.068 175.328 -0.163 0.000 1.171 26 H CA 0.903 56.790 56.048 -0.268 0.000 1.139 26 H CB -1.134 28.557 29.762 -0.118 0.000 1.515 26 H HN 0.773 nan 8.280 nan 0.000 0.423 27 Y N -3.183 117.183 120.300 0.111 0.000 4.753 27 Y HA -0.305 4.256 4.550 0.019 0.000 0.232 27 Y C 0.909 176.865 175.900 0.093 0.000 1.029 27 Y CA 1.357 59.515 58.100 0.096 0.000 1.996 27 Y CB -1.682 36.832 38.460 0.090 0.000 1.602 27 Y HN 0.382 nan 8.280 nan 0.000 0.621 28 K N -0.006 120.513 120.400 0.199 0.000 2.203 28 K HA 0.732 5.062 4.320 0.017 0.000 0.251 28 K C -0.335 176.249 176.600 -0.026 0.000 0.944 28 K CA -0.973 55.337 56.287 0.039 0.000 0.829 28 K CB 2.525 34.980 32.500 -0.076 0.000 1.125 28 K HN -0.171 nan 8.250 nan 0.000 0.430 29 V N 3.435 123.225 119.914 -0.207 0.000 2.394 29 V HA 0.285 4.416 4.120 0.017 0.000 0.282 29 V C -1.068 174.717 176.094 -0.516 0.000 1.031 29 V CA -0.704 61.443 62.300 -0.254 0.000 0.881 29 V CB 0.265 31.876 31.823 -0.354 0.000 0.982 29 V HN 0.559 nan 8.190 nan 0.000 0.451 30 Y N 1.863 121.991 120.300 -0.287 0.000 2.364 30 Y HA 0.470 5.034 4.550 0.023 0.000 0.340 30 Y C 0.142 175.837 175.900 -0.342 0.000 0.975 30 Y CA -1.223 56.718 58.100 -0.265 0.000 1.089 30 Y CB 1.488 39.837 38.460 -0.186 0.000 1.192 30 Y HN 0.561 nan 8.280 nan 0.000 0.454 31 D N 3.952 124.218 120.400 -0.225 0.000 2.443 31 D HA 0.237 4.887 4.640 0.017 0.000 0.221 31 D C -0.141 176.142 176.300 -0.028 0.000 1.097 31 D CA -0.009 53.876 54.000 -0.191 0.000 0.865 31 D CB 0.720 41.370 40.800 -0.251 0.000 1.034 31 D HN 0.661 nan 8.370 nan 0.000 0.511 32 L N 3.045 124.258 121.223 -0.017 0.000 2.700 32 L HA 0.072 4.422 4.340 0.017 0.000 0.234 32 L C 1.928 178.788 176.870 -0.018 0.000 1.156 32 L CA -0.127 54.623 54.840 -0.150 0.000 0.946 32 L CB 0.002 41.992 42.059 -0.115 0.000 1.216 32 L HN 0.289 nan 8.230 nan 0.000 0.493 33 T N 0.324 114.923 114.554 0.075 0.000 2.653 33 T HA -0.255 4.105 4.350 0.017 0.000 0.268 33 T C 1.676 176.419 174.700 0.072 0.000 1.035 33 T CA 1.704 63.861 62.100 0.095 0.000 1.154 33 T CB -0.104 68.850 68.868 0.142 0.000 0.862 33 T HN 0.364 nan 8.240 nan 0.000 0.441 34 K N -0.308 120.146 120.400 0.090 0.000 2.404 34 K HA 0.238 4.568 4.320 0.017 0.000 0.194 34 K C 1.321 178.003 176.600 0.137 0.000 1.023 34 K CA 0.020 56.376 56.287 0.115 0.000 1.094 34 K CB 0.057 32.654 32.500 0.161 0.000 0.841 34 K HN 0.381 nan 8.250 nan 0.000 0.523 35 F N 0.759 120.622 119.950 -0.145 0.000 2.717 35 F HA 0.150 4.687 4.527 0.016 0.000 0.295 35 F C 1.329 177.079 175.800 -0.084 0.000 1.117 35 F CA -0.018 57.868 58.000 -0.189 0.000 1.361 35 F CB 0.285 38.892 39.000 -0.655 0.000 1.112 35 F HN -0.145 nan 8.300 nan 0.000 0.594 36 L N 0.418 121.579 121.223 -0.102 0.000 1.997 36 L HA -0.293 4.057 4.340 0.017 0.000 0.216 36 L C 1.947 178.723 176.870 -0.156 0.000 1.074 36 L CA 1.995 56.761 54.840 -0.123 0.000 0.763 36 L CB -0.784 41.253 42.059 -0.036 0.000 0.890 36 L HN 0.205 nan 8.230 nan 0.000 0.434 37 E N -0.795 119.333 120.200 -0.119 0.000 2.427 37 E HA -0.118 4.242 4.350 0.017 0.000 0.196 37 E C 1.780 178.295 176.600 -0.143 0.000 1.028 37 E CA 0.259 56.600 56.400 -0.097 0.000 0.864 37 E CB 0.233 29.906 29.700 -0.045 0.000 0.813 37 E HN 0.427 nan 8.360 nan 0.000 0.514 38 E N -0.087 119.959 120.200 -0.257 0.000 2.415 38 E HA -0.028 4.332 4.350 0.017 0.000 0.197 38 E C 0.388 176.741 176.600 -0.412 0.000 1.007 38 E CA 0.088 56.331 56.400 -0.260 0.000 0.890 38 E CB -0.030 29.582 29.700 -0.146 0.000 0.891 38 E HN 0.361 nan 8.360 nan 0.000 0.496 39 H N 2.727 121.300 119.070 -0.827 0.000 3.145 39 H HA -0.006 4.551 4.556 0.002 0.000 0.288 39 H C -1.596 173.601 175.328 -0.218 0.000 0.969 39 H CA -1.280 54.372 56.048 -0.659 0.000 1.444 39 H CB 1.176 30.607 29.762 -0.551 0.000 1.500 39 H HN -0.184 nan 8.280 nan 0.000 0.552 40 P HA -0.108 nan 4.420 nan 0.000 0.217 40 P C 1.267 178.299 177.300 -0.446 0.000 1.148 40 P CA 1.560 64.473 63.100 -0.312 0.000 0.828 40 P CB 0.070 31.673 31.700 -0.162 0.000 0.783 41 G N -1.746 106.487 108.800 -0.944 0.000 2.920 41 G HA2 0.382 4.352 3.960 0.017 0.000 0.208 41 G HA3 0.382 4.352 3.960 0.017 0.000 0.208 41 G C 0.587 175.340 174.900 -0.244 0.000 1.159 41 G CA 0.328 45.095 45.100 -0.555 0.000 0.784 41 G HN 0.574 nan 8.290 nan 0.000 0.535 42 G N 0.305 108.976 108.800 -0.216 0.000 2.699 42 G HA2 -0.108 3.862 3.960 0.017 0.000 0.686 42 G HA3 -0.108 3.862 3.960 0.017 0.000 0.686 42 G C 0.436 175.434 174.900 0.162 0.000 1.301 42 G CA 0.105 45.202 45.100 -0.005 0.000 0.816 42 G HN 0.506 nan 8.290 nan 0.000 0.595 43 E N -0.009 120.230 120.200 0.064 0.000 2.340 43 E HA 0.375 4.735 4.350 0.017 0.000 0.194 43 E C 2.452 179.081 176.600 0.048 0.000 0.996 43 E CA 1.145 57.575 56.400 0.050 0.000 0.869 43 E CB 0.073 29.774 29.700 0.001 0.000 0.835 43 E HN 1.189 nan 8.360 nan 0.000 0.493 44 A N 1.776 124.623 122.820 0.044 0.000 1.933 44 A HA -0.108 4.222 4.320 0.017 0.000 0.218 44 A C 2.415 180.027 177.584 0.047 0.000 1.175 44 A CA 1.391 53.449 52.037 0.035 0.000 0.628 44 A CB -0.788 18.227 19.000 0.025 0.000 0.814 44 A HN 0.232 nan 8.150 nan 0.000 0.444 45 V N -0.221 119.740 119.914 0.078 0.000 2.759 45 V HA -0.120 4.010 4.120 0.017 0.000 0.256 45 V C 2.149 178.284 176.094 0.068 0.000 1.080 45 V CA 1.748 64.101 62.300 0.088 0.000 1.101 45 V CB -0.348 31.561 31.823 0.144 0.000 0.698 45 V HN 0.570 nan 8.190 nan 0.000 0.477 46 L N -0.822 120.429 121.223 0.047 0.000 2.127 46 L HA 0.017 4.367 4.340 0.017 0.000 0.203 46 L C 2.745 179.623 176.870 0.012 0.000 1.080 46 L CA 1.179 56.018 54.840 -0.001 0.000 0.768 46 L CB -0.595 41.433 42.059 -0.052 0.000 0.924 46 L HN 0.148 nan 8.230 nan 0.000 0.444 47 R N 0.383 120.894 120.500 0.018 0.000 2.120 47 R HA -0.161 4.189 4.340 0.017 0.000 0.234 47 R C 2.064 178.375 176.300 0.018 0.000 1.123 47 R CA 1.235 57.346 56.100 0.018 0.000 0.975 47 R CB -0.195 30.114 30.300 0.014 0.000 0.866 47 R HN 0.438 nan 8.270 nan 0.000 0.446 48 E N 0.107 120.320 120.200 0.022 0.000 2.204 48 E HA -0.160 4.200 4.350 0.017 0.000 0.194 48 E C 1.710 178.323 176.600 0.022 0.000 0.989 48 E CA 0.738 57.151 56.400 0.021 0.000 0.824 48 E CB 0.189 29.904 29.700 0.025 0.000 0.756 48 E HN 0.269 nan 8.360 nan 0.000 0.477 49 Q N -0.432 119.382 119.800 0.024 0.000 2.356 49 Q HA 0.191 4.541 4.340 0.017 0.000 0.205 49 Q C 0.291 176.308 176.000 0.029 0.000 0.901 49 Q CA 0.053 55.870 55.803 0.024 0.000 0.938 49 Q CB 0.541 29.291 28.738 0.020 0.000 1.081 49 Q HN 0.094 nan 8.270 nan 0.000 0.517 50 A N 0.505 123.345 122.820 0.032 0.000 2.584 50 A HA 0.314 4.644 4.320 0.017 0.000 0.239 50 A C 1.312 178.928 177.584 0.053 0.000 1.043 50 A CA 1.203 53.270 52.037 0.049 0.000 0.756 50 A CB -0.365 18.659 19.000 0.040 0.000 0.963 50 A HN 0.549 nan 8.150 nan 0.000 0.511 51 G N 1.102 109.955 108.800 0.088 0.000 2.176 51 G HA2 0.126 4.096 3.960 0.017 0.000 0.253 51 G HA3 0.126 4.096 3.960 0.017 0.000 0.253 51 G C 0.905 175.856 174.900 0.084 0.000 0.979 51 G CA 0.713 45.864 45.100 0.085 0.000 0.641 51 G HN 2.250 nan 8.290 nan 0.000 0.530 52 G N -1.233 107.611 108.800 0.073 0.000 3.086 52 G HA2 0.540 4.510 3.960 0.017 0.000 0.282 52 G HA3 0.540 4.510 3.960 0.017 0.000 0.282 52 G C -1.734 173.197 174.900 0.051 0.000 1.343 52 G CA 0.232 45.370 45.100 0.063 0.000 0.895 52 G HN 0.217 nan 8.290 nan 0.000 0.557 53 D N 0.266 120.688 120.400 0.036 0.000 2.295 53 D HA 0.490 5.140 4.640 0.017 0.000 0.248 53 D C 0.577 176.864 176.300 -0.022 0.000 1.154 53 D CA -0.039 53.964 54.000 0.004 0.000 0.857 53 D CB 1.536 42.341 40.800 0.008 0.000 1.117 53 D HN 0.422 nan 8.370 nan 0.000 0.468 54 A N 3.109 125.896 122.820 -0.055 0.000 2.564 54 A HA 0.130 4.460 4.320 0.017 0.000 0.279 54 A C 1.694 179.243 177.584 -0.058 0.000 1.232 54 A CA -0.216 51.797 52.037 -0.040 0.000 0.950 54 A CB 0.122 19.104 19.000 -0.030 0.000 1.138 54 A HN 0.561 nan 8.150 nan 0.000 0.526 55 T N 0.696 115.159 114.554 -0.151 0.000 2.635 55 T HA -0.214 4.146 4.350 0.017 0.000 0.267 55 T C 2.302 176.963 174.700 -0.065 0.000 1.040 55 T CA 2.075 64.028 62.100 -0.245 0.000 1.156 55 T CB -0.330 68.251 68.868 -0.478 0.000 0.863 55 T HN 0.640 nan 8.240 nan 0.000 0.430 56 A N 2.292 125.087 122.820 -0.043 0.000 1.883 56 A HA -0.198 4.133 4.320 0.017 0.000 0.217 56 A C 2.161 179.781 177.584 0.060 0.000 1.186 56 A CA 2.146 54.191 52.037 0.012 0.000 0.624 56 A CB -0.941 18.062 19.000 0.004 0.000 0.822 56 A HN 0.583 nan 8.150 nan 0.000 0.444 57 N N -1.101 117.640 118.700 0.068 0.000 2.166 57 N HA -0.125 4.625 4.740 0.017 0.000 0.186 57 N C 1.340 176.944 175.510 0.158 0.000 1.019 57 N CA 1.533 54.639 53.050 0.092 0.000 0.856 57 N CB -0.445 38.093 38.487 0.085 0.000 0.993 57 N HN 0.552 nan 8.380 nan 0.000 0.426 58 F N 1.844 121.812 119.950 0.030 0.000 2.102 58 F HA -0.081 4.453 4.527 0.011 0.000 0.298 58 F C 2.060 177.974 175.800 0.190 0.000 1.105 58 F CA 1.303 59.355 58.000 0.087 0.000 1.239 58 F CB 0.054 39.000 39.000 -0.090 0.000 0.991 58 F HN -0.060 nan 8.300 nan 0.000 0.474 59 E N 0.034 120.350 120.200 0.195 0.000 2.152 59 E HA -0.186 4.174 4.350 0.017 0.000 0.192 59 E C 1.776 178.391 176.600 0.025 0.000 0.983 59 E CA 1.230 57.692 56.400 0.103 0.000 0.818 59 E CB -0.587 29.215 29.700 0.169 0.000 0.758 59 E HN 0.498 nan 8.360 nan 0.000 0.467 60 D N 0.220 120.641 120.400 0.034 0.000 2.149 60 D HA -0.144 4.506 4.640 0.017 0.000 0.198 60 D C 1.942 178.223 176.300 -0.032 0.000 0.990 60 D CA 1.486 55.491 54.000 0.008 0.000 0.839 60 D CB 0.258 41.071 40.800 0.021 0.000 0.948 60 D HN 0.150 nan 8.370 nan 0.000 0.460 61 V N -3.037 116.839 119.914 -0.063 0.000 3.461 61 V HA 0.310 4.440 4.120 0.017 0.000 0.267 61 V C 1.291 177.259 176.094 -0.210 0.000 1.186 61 V CA 0.605 62.820 62.300 -0.142 0.000 1.154 61 V CB -0.636 31.067 31.823 -0.199 0.000 0.802 61 V HN 0.251 nan 8.190 nan 0.000 0.474 62 G N 0.827 109.525 108.800 -0.170 0.000 2.351 62 G HA2 -0.279 3.691 3.960 0.017 0.000 0.297 62 G HA3 -0.279 3.691 3.960 0.017 0.000 0.297 62 G C -0.183 174.593 174.900 -0.206 0.000 1.054 62 G CA 0.531 45.541 45.100 -0.151 0.000 1.123 62 G HN 0.875 nan 8.290 nan 0.000 0.512 63 H N 0.585 119.443 119.070 -0.354 0.000 3.016 63 H HA 0.350 4.913 4.556 0.011 0.000 0.345 63 H C 1.643 176.893 175.328 -0.130 0.000 1.066 63 H CA 1.152 57.022 56.048 -0.297 0.000 1.390 63 H CB 0.620 30.043 29.762 -0.564 0.000 1.344 63 H HN 0.664 nan 8.280 nan 0.000 0.605 64 S N 1.086 116.810 115.700 0.040 0.000 2.634 64 S HA 0.024 4.504 4.470 0.017 0.000 0.261 64 S C 1.346 175.995 174.600 0.081 0.000 1.271 64 S CA -0.207 58.019 58.200 0.043 0.000 0.985 64 S CB 0.988 64.208 63.200 0.034 0.000 0.968 64 S HN 0.690 nan 8.310 nan 0.000 0.568 65 T N 1.103 115.692 114.554 0.059 0.000 2.746 65 T HA -0.102 4.258 4.350 0.017 0.000 0.267 65 T C 1.201 175.945 174.700 0.073 0.000 1.039 65 T CA 1.667 63.804 62.100 0.061 0.000 1.142 65 T CB -0.650 68.242 68.868 0.040 0.000 0.866 65 T HN 0.629 nan 8.240 nan 0.000 0.444 66 D N 1.298 121.741 120.400 0.071 0.000 2.117 66 D HA -0.037 4.613 4.640 0.017 0.000 0.197 66 D C 2.380 178.747 176.300 0.112 0.000 0.987 66 D CA 1.239 55.286 54.000 0.078 0.000 0.829 66 D CB -0.367 40.476 40.800 0.072 0.000 0.961 66 D HN 0.406 nan 8.370 nan 0.000 0.460 67 A N 1.142 124.053 122.820 0.152 0.000 1.902 67 A HA -0.190 4.140 4.320 0.017 0.000 0.217 67 A C 2.205 179.911 177.584 0.202 0.000 1.181 67 A CA 1.276 53.446 52.037 0.223 0.000 0.623 67 A CB -0.412 18.784 19.000 0.327 0.000 0.818 67 A HN 0.138 nan 8.150 nan 0.000 0.443 68 R N -0.590 120.026 120.500 0.193 0.000 2.092 68 R HA -0.062 4.289 4.340 0.017 0.000 0.231 68 R C 2.061 178.420 176.300 0.098 0.000 1.119 68 R CA 1.193 57.402 56.100 0.181 0.000 0.970 68 R CB -0.225 30.181 30.300 0.176 0.000 0.864 68 R HN 0.460 nan 8.270 nan 0.000 0.440 69 E N 0.853 121.097 120.200 0.073 0.000 2.110 69 E HA -0.182 4.178 4.350 0.017 0.000 0.193 69 E C 1.972 178.576 176.600 0.006 0.000 0.988 69 E CA 0.892 57.312 56.400 0.033 0.000 0.804 69 E CB -0.142 29.574 29.700 0.027 0.000 0.745 69 E HN 0.151 nan 8.360 nan 0.000 0.458 70 L N 1.352 122.589 121.223 0.023 0.000 2.093 70 L HA -0.138 4.212 4.340 0.017 0.000 0.208 70 L C 2.370 179.193 176.870 -0.079 0.000 1.085 70 L CA 2.035 56.861 54.840 -0.025 0.000 0.755 70 L CB -0.731 41.362 42.059 0.058 0.000 0.904 70 L HN 0.071 nan 8.230 nan 0.000 0.435 71 S N -0.896 114.816 115.700 0.019 0.000 2.400 71 S HA -0.272 4.208 4.470 0.017 0.000 0.232 71 S C 1.966 176.661 174.600 0.159 0.000 1.025 71 S CA 1.378 59.633 58.200 0.091 0.000 0.993 71 S CB -0.720 62.461 63.200 -0.033 0.000 0.808 71 S HN 0.574 nan 8.310 nan 0.000 0.478 72 K N 1.085 121.511 120.400 0.043 0.000 2.211 72 K HA -0.098 4.232 4.320 0.017 0.000 0.204 72 K C 2.461 178.968 176.600 -0.155 0.000 1.047 72 K CA 1.657 57.933 56.287 -0.018 0.000 0.935 72 K CB -0.709 31.764 32.500 -0.045 0.000 0.728 72 K HN 0.809 nan 8.250 nan 0.000 0.452 73 T N -1.450 112.914 114.554 -0.316 0.000 3.007 73 T HA -0.087 4.273 4.350 0.017 0.000 0.270 73 T C 1.294 175.672 174.700 -0.538 0.000 1.107 73 T CA 0.741 62.552 62.100 -0.482 0.000 1.118 73 T CB -0.201 68.266 68.868 -0.668 0.000 0.889 73 T HN 0.023 nan 8.240 nan 0.000 0.506 74 F N 0.967 120.861 119.950 -0.093 0.000 2.727 74 F HA 0.506 5.047 4.527 0.023 0.000 0.302 74 F C 0.792 176.448 175.800 -0.240 0.000 1.097 74 F CA -1.744 56.191 58.000 -0.107 0.000 1.330 74 F CB -0.344 38.626 39.000 -0.050 0.000 1.084 74 F HN 0.140 nan 8.300 nan 0.000 0.578 75 I N 2.514 122.933 120.570 -0.252 0.000 2.533 75 I HA 0.002 4.182 4.170 0.017 0.000 0.284 75 I C 1.329 177.235 176.117 -0.352 0.000 1.109 75 I CA 0.243 61.230 61.300 -0.522 0.000 1.412 75 I CB 0.829 38.521 38.000 -0.512 0.000 1.396 75 I HN 0.166 nan 8.210 nan 0.000 0.543 76 I N 2.193 122.520 120.570 -0.405 0.000 4.227 76 I HA 0.606 4.786 4.170 0.017 0.000 0.334 76 I C 0.654 176.682 176.117 -0.149 0.000 1.341 76 I CA -0.138 60.981 61.300 -0.301 0.000 1.123 76 I CB 0.556 38.277 38.000 -0.464 0.000 1.097 76 I HN 0.647 nan 8.210 nan 0.000 0.399 77 G N 0.763 109.461 108.800 -0.170 0.000 2.323 77 G HA2 0.343 4.313 3.960 0.017 0.000 0.291 77 G HA3 0.343 4.313 3.960 0.017 0.000 0.291 77 G C -1.939 172.956 174.900 -0.009 0.000 1.278 77 G CA -0.646 44.446 45.100 -0.014 0.000 0.860 77 G HN 0.189 nan 8.290 nan 0.000 0.504 78 E N -1.209 119.070 120.200 0.130 0.000 2.392 78 E HA 0.548 4.909 4.350 0.017 0.000 0.269 78 E C -1.169 175.663 176.600 0.388 0.000 0.924 78 E CA -0.980 55.560 56.400 0.234 0.000 0.784 78 E CB 2.902 32.775 29.700 0.289 0.000 1.292 78 E HN 0.428 nan 8.360 nan 0.000 0.447 79 L N 2.490 123.892 121.223 0.297 0.000 2.410 79 L HA 0.085 4.435 4.340 0.017 0.000 0.273 79 L C 0.028 176.960 176.870 0.103 0.000 1.152 79 L CA 0.040 55.027 54.840 0.245 0.000 0.855 79 L CB 0.223 42.416 42.059 0.222 0.000 1.129 79 L HN 0.521 nan 8.230 nan 0.000 0.463 80 H N 7.046 126.124 119.070 0.013 0.000 3.094 80 H HA 0.013 4.579 4.556 0.016 0.000 0.320 80 H C -1.832 173.305 175.328 -0.318 0.000 1.000 80 H CA -0.988 54.920 56.048 -0.235 0.000 1.413 80 H CB 1.006 30.722 29.762 -0.077 0.000 1.405 80 H HN 0.544 nan 8.280 nan 0.000 0.586 81 P HA -0.173 nan 4.420 nan 0.000 0.217 81 P C 1.001 178.272 177.300 -0.048 0.000 1.151 81 P CA 1.455 64.370 63.100 -0.308 0.000 0.849 81 P CB 0.349 31.796 31.700 -0.422 0.000 0.787 82 D N -1.151 119.391 120.400 0.238 0.000 2.264 82 D HA -0.112 4.538 4.640 0.017 0.000 0.208 82 D C 1.042 177.339 176.300 -0.004 0.000 0.966 82 D CA 1.063 55.103 54.000 0.067 0.000 0.864 82 D CB -0.471 40.309 40.800 -0.033 0.000 0.933 82 D HN 0.194 nan 8.370 nan 0.000 0.499 83 D N -0.035 120.373 120.400 0.013 0.000 2.339 83 D HA 0.070 4.720 4.640 0.017 0.000 0.217 83 D C 0.794 177.085 176.300 -0.016 0.000 1.050 83 D CA 0.031 54.033 54.000 0.002 0.000 0.856 83 D CB 0.635 41.458 40.800 0.038 0.000 0.922 83 D HN 0.183 nan 8.370 nan 0.000 0.518 84 R N 0.000 120.443 120.500 -0.095 0.000 2.786 84 R HA 0.000 4.350 4.340 0.017 0.000 0.208 84 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 84 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535