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 2g2q_1_C DATA FIRST_RESID 2 DATA SEQUENCE KNVLIIFGKP YCSICENVSD AVEELKSEYD ILHVDILSFF LKDGXXXXXX DATA SEQUENCE XXXXGTLIGN FAAHLSNYIV SIFKYNPQTK QXAFVDINKS LDFTKTDKSL DATA SEQUENCE VNLEILKSEI EKATYGVWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 3 N N 0.374 119.129 118.700 0.093 0.000 2.424 3 N HA 0.244 4.984 4.740 0.000 0.000 0.257 3 N C -0.477 175.223 175.510 0.316 0.000 1.250 3 N CA -0.400 52.767 53.050 0.195 0.000 0.946 3 N CB 0.977 39.626 38.487 0.270 0.000 1.175 3 N HN 0.366 nan 8.380 nan 0.000 0.477 4 V N 1.677 121.751 119.914 0.267 0.000 2.439 4 V HA 0.304 4.424 4.120 0.000 0.000 0.282 4 V C 0.497 176.685 176.094 0.157 0.000 1.039 4 V CA -0.637 61.798 62.300 0.224 0.000 0.913 4 V CB 1.129 33.098 31.823 0.244 0.000 0.983 4 V HN 0.368 nan 8.190 nan 0.000 0.460 5 L N 5.494 126.743 121.223 0.043 0.000 2.282 5 L HA 0.568 4.908 4.340 0.000 0.000 0.288 5 L C -0.987 175.852 176.870 -0.051 0.000 1.033 5 L CA -0.536 54.254 54.840 -0.084 0.000 0.807 5 L CB 1.688 43.612 42.059 -0.224 0.000 1.209 5 L HN 0.537 nan 8.230 nan 0.000 0.423 6 I N 5.300 125.879 120.570 0.016 0.000 2.382 6 I HA 0.358 4.528 4.170 0.000 0.000 0.285 6 I C -0.225 175.922 176.117 0.050 0.000 1.007 6 I CA 0.063 61.370 61.300 0.012 0.000 1.142 6 I CB 1.470 39.549 38.000 0.131 0.000 1.289 6 I HN 0.317 nan 8.210 nan 0.000 0.453 7 I N 6.253 126.744 120.570 -0.130 0.000 2.330 7 I HA 0.376 4.546 4.170 0.000 0.000 0.289 7 I C -0.724 175.361 176.117 -0.054 0.000 1.001 7 I CA -0.389 60.885 61.300 -0.044 0.000 1.193 7 I CB 0.649 38.560 38.000 -0.148 0.000 1.345 7 I HN 0.291 nan 8.210 nan 0.000 0.461 8 F N 4.179 124.206 119.950 0.129 0.000 2.408 8 F HA 0.783 5.310 4.527 0.000 0.000 0.344 8 F C 0.901 176.784 175.800 0.138 0.000 1.112 8 F CA -0.113 57.976 58.000 0.149 0.000 1.096 8 F CB 1.887 41.011 39.000 0.206 0.000 1.129 8 F HN 0.546 nan 8.300 nan 0.000 0.486 9 G N 2.259 111.235 108.800 0.293 0.000 2.349 9 G HA2 0.191 4.151 3.960 0.000 0.000 0.294 9 G HA3 0.191 4.151 3.960 0.000 0.000 0.294 9 G C -1.853 173.176 174.900 0.215 0.000 1.380 9 G CA -1.176 44.069 45.100 0.242 0.000 0.811 9 G HN 0.345 nan 8.290 nan 0.000 0.519 10 K N 1.800 122.325 120.400 0.209 0.000 2.412 10 K HA 0.250 4.570 4.320 0.000 0.000 0.281 10 K C -1.971 174.708 176.600 0.132 0.000 1.027 10 K CA -0.945 55.462 56.287 0.200 0.000 0.989 10 K CB 1.056 33.654 32.500 0.164 0.000 0.935 10 K HN 0.259 nan 8.250 nan 0.000 0.475 11 P HA -0.034 nan 4.420 nan 0.000 0.271 11 P C -0.789 176.638 177.300 0.213 0.000 1.218 11 P CA 0.027 63.215 63.100 0.147 0.000 0.780 11 P CB 0.287 32.122 31.700 0.226 0.000 0.901 12 Y N -2.219 118.079 120.300 -0.003 0.000 3.929 12 Y HA -0.260 4.290 4.550 0.000 0.000 0.225 12 Y C 1.034 176.925 175.900 -0.015 0.000 1.200 12 Y CA 0.637 58.730 58.100 -0.011 0.000 1.791 12 Y CB -2.184 36.270 38.460 -0.009 0.000 1.561 12 Y HN 0.661 nan 8.280 nan 0.000 0.657 13 C N -2.612 116.714 119.300 0.044 0.000 2.562 13 C HA 0.738 5.199 4.460 0.000 0.000 0.332 13 C C 1.759 176.715 174.990 -0.058 0.000 1.201 13 C CA 0.135 59.147 59.018 -0.011 0.000 1.803 13 C CB 1.758 29.468 27.740 -0.049 0.000 2.328 13 C HN 0.339 nan 8.230 nan 0.000 0.500 14 S N 1.390 117.043 115.700 -0.080 0.000 2.423 14 S HA -0.073 4.397 4.470 0.000 0.000 0.231 14 S C 1.704 176.250 174.600 -0.089 0.000 1.014 14 S CA 1.032 59.188 58.200 -0.074 0.000 0.965 14 S CB -0.247 62.916 63.200 -0.061 0.000 0.785 14 S HN 0.764 nan 8.310 nan 0.000 0.495 15 I N 0.794 121.271 120.570 -0.154 0.000 2.235 15 I HA -0.055 4.115 4.170 0.000 0.000 0.241 15 I C 2.499 178.593 176.117 -0.038 0.000 1.085 15 I CA 0.418 61.641 61.300 -0.129 0.000 1.378 15 I CB -1.564 36.262 38.000 -0.290 0.000 1.076 15 I HN 0.338 nan 8.210 nan 0.000 0.415 16 C N 1.426 120.703 119.300 -0.038 0.000 2.446 16 C HA -0.074 4.386 4.460 0.000 0.000 0.279 16 C C 2.665 177.657 174.990 0.004 0.000 1.366 16 C CA 0.872 59.897 59.018 0.011 0.000 1.763 16 C CB -1.088 26.673 27.740 0.034 0.000 1.929 16 C HN 0.600 nan 8.230 nan 0.000 0.509 17 E N -0.628 119.551 120.200 -0.035 0.000 2.385 17 E HA -0.061 4.289 4.350 0.000 0.000 0.194 17 E C 1.511 178.094 176.600 -0.029 0.000 1.013 17 E CA 0.427 56.793 56.400 -0.056 0.000 0.866 17 E CB -0.446 29.183 29.700 -0.119 0.000 0.832 17 E HN 0.542 nan 8.360 nan 0.000 0.500 18 N N 1.130 119.821 118.700 -0.014 0.000 2.171 18 N HA -0.076 4.664 4.740 0.000 0.000 0.184 18 N C 1.968 177.487 175.510 0.015 0.000 1.021 18 N CA 1.171 54.222 53.050 0.003 0.000 0.854 18 N CB 0.171 38.665 38.487 0.013 0.000 0.994 18 N HN 0.081 nan 8.380 nan 0.000 0.426 19 V N 0.827 120.755 119.914 0.022 0.000 2.307 19 V HA -0.137 3.983 4.120 0.000 0.000 0.245 19 V C 2.311 178.419 176.094 0.024 0.000 1.045 19 V CA 1.333 63.647 62.300 0.024 0.000 1.024 19 V CB -0.582 31.260 31.823 0.031 0.000 0.651 19 V HN 0.228 nan 8.190 nan 0.000 0.449 20 S N -0.295 115.431 115.700 0.043 0.000 2.353 20 S HA -0.259 4.211 4.470 0.000 0.000 0.222 20 S C 1.874 176.514 174.600 0.067 0.000 1.035 20 S CA 1.770 60.024 58.200 0.090 0.000 1.025 20 S CB -0.476 62.828 63.200 0.174 0.000 0.902 20 S HN 0.606 nan 8.310 nan 0.000 0.440 21 D N 1.283 121.702 120.400 0.031 0.000 2.104 21 D HA -0.072 4.568 4.640 0.000 0.000 0.194 21 D C 2.068 178.381 176.300 0.022 0.000 0.994 21 D CA 1.371 55.382 54.000 0.018 0.000 0.830 21 D CB -0.376 40.424 40.800 -0.001 0.000 0.959 21 D HN 0.354 nan 8.370 nan 0.000 0.452 22 A N -0.034 122.797 122.820 0.019 0.000 2.019 22 A HA -0.099 4.221 4.320 0.000 0.000 0.219 22 A C 2.449 180.045 177.584 0.021 0.000 1.164 22 A CA 1.030 53.077 52.037 0.017 0.000 0.644 22 A CB -0.369 18.639 19.000 0.013 0.000 0.805 22 A HN 0.207 nan 8.150 nan 0.000 0.449 23 V N 0.055 119.980 119.914 0.020 0.000 2.951 23 V HA -0.070 4.050 4.120 0.000 0.000 0.255 23 V C 2.025 178.141 176.094 0.038 0.000 1.088 23 V CA 1.276 63.585 62.300 0.016 0.000 1.109 23 V CB -0.396 31.415 31.823 -0.020 0.000 0.724 23 V HN 0.485 nan 8.190 nan 0.000 0.471 24 E N 0.312 120.539 120.200 0.046 0.000 2.409 24 E HA -0.165 4.185 4.350 0.000 0.000 0.198 24 E C 1.647 178.276 176.600 0.048 0.000 1.024 24 E CA 0.543 56.977 56.400 0.056 0.000 0.861 24 E CB -0.033 29.701 29.700 0.056 0.000 0.788 24 E HN 0.675 nan 8.360 nan 0.000 0.521 25 E N 0.067 120.292 120.200 0.042 0.000 2.494 25 E HA 0.062 4.413 4.350 0.000 0.000 0.193 25 E C 1.088 177.718 176.600 0.050 0.000 1.074 25 E CA -0.047 56.376 56.400 0.038 0.000 0.867 25 E CB 0.258 29.975 29.700 0.029 0.000 0.924 25 E HN 0.179 nan 8.360 nan 0.000 0.502 26 L N 0.485 121.752 121.223 0.074 0.000 2.808 26 L HA 0.117 4.457 4.340 0.000 0.000 0.246 26 L C 1.874 178.819 176.870 0.124 0.000 1.153 26 L CA 0.000 54.909 54.840 0.115 0.000 0.956 26 L CB 0.100 42.276 42.059 0.195 0.000 1.270 26 L HN 0.052 nan 8.230 nan 0.000 0.528 27 K N -0.324 120.128 120.400 0.087 0.000 2.286 27 K HA -0.130 4.190 4.320 0.000 0.000 0.203 27 K C 1.591 178.221 176.600 0.051 0.000 1.045 27 K CA 1.741 58.074 56.287 0.077 0.000 0.935 27 K CB -0.319 32.216 32.500 0.058 0.000 0.737 27 K HN 0.129 nan 8.250 nan 0.000 0.460 28 S N 1.282 117.000 115.700 0.029 0.000 2.453 28 S HA -0.106 4.364 4.470 0.000 0.000 0.231 28 S C 1.474 176.051 174.600 -0.038 0.000 1.005 28 S CA 1.213 59.413 58.200 -0.001 0.000 0.949 28 S CB -0.127 63.071 63.200 -0.004 0.000 0.774 28 S HN 0.740 nan 8.310 nan 0.000 0.510 29 E N -1.029 119.131 120.200 -0.067 0.000 2.508 29 E HA 0.210 4.560 4.350 0.000 0.000 0.217 29 E C -0.463 175.906 176.600 -0.384 0.000 0.896 29 E CA -0.217 56.047 56.400 -0.227 0.000 1.118 29 E CB 0.185 29.707 29.700 -0.297 0.000 1.133 29 E HN 0.484 nan 8.360 nan 0.000 0.526 30 Y N 0.629 120.940 120.300 0.018 0.000 2.602 30 Y HA 0.386 4.936 4.550 0.000 0.000 0.342 30 Y C -0.443 175.470 175.900 0.022 0.000 1.029 30 Y CA -1.310 56.805 58.100 0.025 0.000 1.080 30 Y CB 1.838 40.314 38.460 0.026 0.000 1.284 30 Y HN -0.148 nan 8.280 nan 0.000 0.485 31 D N 2.222 122.760 120.400 0.229 0.000 2.329 31 D HA 0.364 5.004 4.640 0.000 0.000 0.232 31 D C -0.904 175.457 176.300 0.101 0.000 1.088 31 D CA -0.049 54.029 54.000 0.131 0.000 0.835 31 D CB 0.881 41.744 40.800 0.106 0.000 1.078 31 D HN 0.411 nan 8.370 nan 0.000 0.495 32 I N 3.680 124.285 120.570 0.059 0.000 2.353 32 I HA 0.225 4.395 4.170 0.000 0.000 0.293 32 I C -0.254 175.835 176.117 -0.048 0.000 0.992 32 I CA -0.753 60.531 61.300 -0.026 0.000 1.268 32 I CB 1.503 39.477 38.000 -0.044 0.000 1.387 32 I HN 0.146 nan 8.210 nan 0.000 0.478 33 L N 7.020 128.162 121.223 -0.134 0.000 2.385 33 L HA 0.507 4.847 4.340 0.000 0.000 0.273 33 L C -1.179 175.541 176.870 -0.249 0.000 0.990 33 L CA -0.282 54.498 54.840 -0.100 0.000 0.821 33 L CB 1.419 43.441 42.059 -0.062 0.000 1.279 33 L HN 0.440 nan 8.230 nan 0.000 0.412 34 H N 3.294 122.304 119.070 -0.100 0.000 2.459 34 H HA 0.659 5.215 4.556 0.000 0.000 0.332 34 H C -0.796 174.403 175.328 -0.214 0.000 1.094 34 H CA -0.549 55.416 56.048 -0.138 0.000 1.224 34 H CB 1.769 31.479 29.762 -0.087 0.000 1.449 34 H HN 0.381 nan 8.280 nan 0.000 0.484 35 V N 3.898 123.644 119.914 -0.280 0.000 2.334 35 V HA 0.137 4.257 4.120 0.000 0.000 0.281 35 V C -0.261 175.748 176.094 -0.141 0.000 1.016 35 V CA -0.890 61.188 62.300 -0.371 0.000 0.832 35 V CB 1.041 32.268 31.823 -0.993 0.000 0.999 35 V HN 0.767 nan 8.190 nan 0.000 0.439 36 D N 4.697 125.085 120.400 -0.019 0.000 2.312 36 D HA 0.381 5.021 4.640 0.000 0.000 0.252 36 D C 0.123 176.470 176.300 0.078 0.000 1.150 36 D CA 0.006 54.041 54.000 0.058 0.000 0.870 36 D CB 1.861 42.700 40.800 0.065 0.000 1.153 36 D HN 0.382 nan 8.370 nan 0.000 0.457 37 I N 3.074 123.717 120.570 0.121 0.000 2.379 37 I HA 0.019 4.190 4.170 0.000 0.000 0.290 37 I C 1.426 177.563 176.117 0.033 0.000 1.063 37 I CA -0.204 61.126 61.300 0.049 0.000 1.351 37 I CB 0.837 38.864 38.000 0.044 0.000 1.410 37 I HN 0.242 nan 8.210 nan 0.000 0.505 38 L N 4.968 126.173 121.223 -0.030 0.000 2.408 38 L HA 0.149 4.489 4.340 0.000 0.000 0.215 38 L C 0.573 177.464 176.870 0.035 0.000 1.081 38 L CA 0.308 55.164 54.840 0.027 0.000 0.840 38 L CB -0.065 42.005 42.059 0.018 0.000 1.002 38 L HN 0.739 nan 8.230 nan 0.000 0.468 39 S N -1.205 114.430 115.700 -0.108 0.000 2.535 39 S HA 0.653 5.123 4.470 0.000 0.000 0.272 39 S C -1.079 173.380 174.600 -0.236 0.000 1.149 39 S CA -0.745 57.445 58.200 -0.016 0.000 0.888 39 S CB 1.563 64.780 63.200 0.029 0.000 1.110 39 S HN -0.061 nan 8.310 nan 0.000 0.463 40 F N 1.359 121.382 119.950 0.122 0.000 2.593 40 F HA 0.854 5.382 4.527 0.000 0.000 0.320 40 F C -0.675 175.271 175.800 0.243 0.000 1.060 40 F CA -1.121 56.965 58.000 0.143 0.000 0.940 40 F CB 1.777 40.840 39.000 0.104 0.000 1.268 40 F HN 0.715 nan 8.300 nan 0.000 0.475 41 F N 2.141 122.215 119.950 0.208 0.000 2.574 41 F HA 0.611 5.138 4.527 0.000 0.000 0.313 41 F C -1.673 174.197 175.800 0.116 0.000 1.130 41 F CA -1.142 56.938 58.000 0.132 0.000 0.936 41 F CB 1.211 40.258 39.000 0.077 0.000 1.219 41 F HN 0.201 nan 8.300 nan 0.000 0.445 42 L N 5.714 126.601 121.223 -0.560 0.000 2.315 42 L HA 0.274 4.614 4.340 0.000 0.000 0.283 42 L C 0.240 176.729 176.870 -0.635 0.000 1.089 42 L CA 0.060 54.632 54.840 -0.447 0.000 0.833 42 L CB 0.540 42.414 42.059 -0.308 0.000 1.170 42 L HN 0.502 nan 8.230 nan 0.000 0.442 43 K N 2.352 122.598 120.400 -0.257 0.000 2.430 43 K HA -0.055 4.265 4.320 0.000 0.000 0.280 43 K C 0.257 176.790 176.600 -0.113 0.000 1.063 43 K CA 0.116 56.335 56.287 -0.112 0.000 1.071 43 K CB 0.444 32.942 32.500 -0.003 0.000 0.899 43 K HN 0.564 nan 8.250 nan 0.000 0.473 44 D N 2.132 122.495 120.400 -0.063 0.000 2.183 44 D HA 0.044 4.684 4.640 0.000 0.000 0.203 44 D C 0.665 176.971 176.300 0.010 0.000 0.969 44 D CA 1.143 55.131 54.000 -0.020 0.000 0.842 44 D CB 0.372 41.205 40.800 0.055 0.000 0.957 44 D HN 0.690 nan 8.370 nan 0.000 0.484 57 T N 3.121 117.690 114.554 0.025 0.000 3.155 57 T HA 0.040 4.390 4.350 0.000 0.000 0.264 57 T C 2.250 176.987 174.700 0.062 0.000 1.160 57 T CA 0.935 63.053 62.100 0.030 0.000 1.075 57 T CB 0.038 68.918 68.868 0.019 0.000 0.921 57 T HN 0.128 nan 8.240 nan 0.000 0.533 58 L N 2.093 123.363 121.223 0.079 0.000 2.077 58 L HA -0.234 4.106 4.340 0.000 0.000 0.231 58 L C 2.172 179.199 176.870 0.261 0.000 1.100 58 L CA 2.008 56.941 54.840 0.154 0.000 0.819 58 L CB -0.783 41.337 42.059 0.102 0.000 0.913 58 L HN 0.574 nan 8.230 nan 0.000 0.446 59 I N -3.415 117.240 120.570 0.141 0.000 2.617 59 I HA 0.078 4.249 4.170 0.000 0.000 0.256 59 I C 2.195 178.397 176.117 0.141 0.000 1.167 59 I CA 1.274 62.652 61.300 0.131 0.000 1.469 59 I CB -0.843 37.166 38.000 0.016 0.000 1.098 59 I HN 0.141 nan 8.210 nan 0.000 0.436 60 G N 1.380 110.232 108.800 0.087 0.000 2.418 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 60 G C 1.260 176.190 174.900 0.050 0.000 1.158 60 G CA 0.964 46.090 45.100 0.043 0.000 0.771 60 G HN 0.420 nan 8.290 nan 0.000 0.545 61 N N 0.437 119.171 118.700 0.057 0.000 2.120 61 N HA -0.051 4.690 4.740 0.000 0.000 0.188 61 N C 1.783 177.277 175.510 -0.027 0.000 1.024 61 N CA 0.825 53.863 53.050 -0.020 0.000 0.852 61 N CB -0.473 37.955 38.487 -0.098 0.000 1.003 61 N HN 0.384 nan 8.380 nan 0.000 0.424 62 F N 1.015 120.972 119.950 0.013 0.000 2.146 62 F HA -0.000 4.527 4.527 0.000 0.000 0.298 62 F C 2.361 178.179 175.800 0.030 0.000 1.096 62 F CA 0.955 58.981 58.000 0.044 0.000 1.275 62 F CB -0.574 38.436 39.000 0.017 0.000 1.008 62 F HN 0.007 nan 8.300 nan 0.000 0.480 63 A N 0.227 123.157 122.820 0.184 0.000 1.892 63 A HA -0.214 4.106 4.320 0.000 0.000 0.218 63 A C 2.398 179.986 177.584 0.006 0.000 1.188 63 A CA 2.154 54.233 52.037 0.069 0.000 0.631 63 A CB -1.404 17.616 19.000 0.035 0.000 0.822 63 A HN 0.336 nan 8.150 nan 0.000 0.447 64 A N -1.679 121.139 122.820 -0.003 0.000 1.902 64 A HA -0.218 4.102 4.320 0.000 0.000 0.217 64 A C 2.104 179.648 177.584 -0.067 0.000 1.181 64 A CA 1.689 53.686 52.037 -0.066 0.000 0.623 64 A CB -0.994 17.984 19.000 -0.037 0.000 0.818 64 A HN 0.786 nan 8.150 nan 0.000 0.443 65 H N -0.374 118.636 119.070 -0.099 0.000 2.456 65 H HA -0.002 4.554 4.556 0.000 0.000 0.296 65 H C 1.584 176.911 175.328 -0.001 0.000 1.079 65 H CA 1.268 57.270 56.048 -0.077 0.000 1.322 65 H CB -0.012 29.689 29.762 -0.102 0.000 1.388 65 H HN 0.426 nan 8.280 nan 0.000 0.538 66 L N 0.992 122.174 121.223 -0.068 0.000 2.549 66 L HA -0.109 4.232 4.340 0.000 0.000 0.229 66 L C 2.644 179.452 176.870 -0.104 0.000 1.158 66 L CA 0.817 55.609 54.840 -0.081 0.000 0.842 66 L CB -0.145 41.884 42.059 -0.050 0.000 0.952 66 L HN 0.312 nan 8.230 nan 0.000 0.452 67 S N -1.005 114.546 115.700 -0.249 0.000 2.428 67 S HA -0.108 4.362 4.470 0.000 0.000 0.230 67 S C 1.542 175.981 174.600 -0.270 0.000 1.014 67 S CA 0.709 58.648 58.200 -0.434 0.000 0.957 67 S CB -0.378 62.161 63.200 -1.102 0.000 0.784 67 S HN 0.484 nan 8.310 nan 0.000 0.499 68 N N 0.345 118.881 118.700 -0.273 0.000 2.571 68 N HA 0.032 4.772 4.740 0.000 0.000 0.189 68 N C -0.210 175.027 175.510 -0.455 0.000 1.154 68 N CA 0.645 53.501 53.050 -0.323 0.000 0.907 68 N CB -0.153 38.082 38.487 -0.419 0.000 0.977 68 N HN 0.584 nan 8.380 nan 0.000 0.449 69 Y N -0.042 120.094 120.300 -0.273 0.000 2.557 69 Y HA 0.391 4.942 4.550 0.000 0.000 0.247 69 Y C 0.417 176.247 175.900 -0.118 0.000 1.164 69 Y CA -0.368 57.528 58.100 -0.339 0.000 1.218 69 Y CB 0.677 38.761 38.460 -0.628 0.000 1.210 69 Y HN -0.116 nan 8.280 nan 0.000 0.529 70 I N 1.696 122.319 120.570 0.088 0.000 2.312 70 I HA 0.288 4.458 4.170 0.000 0.000 0.291 70 I C -0.826 175.395 176.117 0.173 0.000 1.031 70 I CA -0.515 60.882 61.300 0.163 0.000 1.293 70 I CB 0.656 38.782 38.000 0.210 0.000 1.403 70 I HN -0.265 nan 8.210 nan 0.000 0.484 71 V N 4.326 124.350 119.914 0.184 0.000 2.569 71 V HA 0.456 4.576 4.120 0.000 0.000 0.301 71 V C -0.327 175.859 176.094 0.154 0.000 1.044 71 V CA -0.497 61.903 62.300 0.166 0.000 0.874 71 V CB 1.604 33.505 31.823 0.130 0.000 1.002 71 V HN 0.670 nan 8.190 nan 0.000 0.424 72 S N 5.076 120.894 115.700 0.196 0.000 2.532 72 S HA 0.794 5.265 4.470 0.000 0.000 0.299 72 S C -0.625 174.027 174.600 0.087 0.000 1.105 72 S CA -0.467 57.800 58.200 0.111 0.000 1.018 72 S CB 1.621 64.966 63.200 0.242 0.000 1.021 72 S HN 0.607 nan 8.310 nan 0.000 0.483 73 I N 3.224 123.618 120.570 -0.293 0.000 2.436 73 I HA 0.531 4.701 4.170 0.000 0.000 0.289 73 I C -1.349 174.457 176.117 -0.518 0.000 1.010 73 I CA -0.490 60.672 61.300 -0.229 0.000 1.098 73 I CB 1.383 39.229 38.000 -0.256 0.000 1.266 73 I HN 0.484 nan 8.210 nan 0.000 0.434 74 F N 4.107 124.081 119.950 0.040 0.000 2.579 74 F HA 0.584 5.111 4.527 0.000 0.000 0.324 74 F C -0.146 175.663 175.800 0.014 0.000 1.058 74 F CA -0.834 57.223 58.000 0.094 0.000 0.944 74 F CB 1.834 41.002 39.000 0.280 0.000 1.245 74 F HN 0.174 nan 8.300 nan 0.000 0.477 75 K N 0.915 121.429 120.400 0.190 0.000 2.259 75 K HA 0.493 4.813 4.320 0.000 0.000 0.252 75 K C -1.944 174.860 176.600 0.340 0.000 0.936 75 K CA -0.924 55.444 56.287 0.135 0.000 0.810 75 K CB 2.365 34.812 32.500 -0.088 0.000 1.143 75 K HN 0.575 nan 8.250 nan 0.000 0.427 76 Y N 1.836 122.291 120.300 0.259 0.000 2.406 76 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 76 Y C -1.127 174.888 175.900 0.192 0.000 0.975 76 Y CA -1.024 57.207 58.100 0.219 0.000 1.056 76 Y CB 1.484 39.997 38.460 0.087 0.000 1.210 76 Y HN 0.553 nan 8.280 nan 0.000 0.448 77 N N 8.067 126.432 118.700 -0.559 0.000 2.462 77 N HA 0.265 5.005 4.740 0.000 0.000 0.242 77 N C -2.352 172.639 175.510 -0.865 0.000 1.010 77 N CA -2.046 50.607 53.050 -0.662 0.000 0.939 77 N CB 1.892 39.881 38.487 -0.829 0.000 1.127 77 N HN 0.462 nan 8.380 nan 0.000 0.509 78 P HA -0.087 nan 4.420 nan 0.000 0.223 78 P C 1.056 178.232 177.300 -0.205 0.000 1.151 78 P CA 0.855 63.778 63.100 -0.295 0.000 0.787 78 P CB 0.526 32.214 31.700 -0.020 0.000 0.788 79 Q N 0.496 120.163 119.800 -0.221 0.000 2.020 79 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 79 Q C 1.941 177.836 176.000 -0.175 0.000 0.974 79 Q CA 2.639 58.345 55.803 -0.160 0.000 0.829 79 Q CB -1.537 27.114 28.738 -0.145 0.000 0.894 79 Q HN 0.245 nan 8.270 nan 0.000 0.433 80 T N -2.924 111.480 114.554 -0.251 0.000 3.067 80 T HA 0.180 4.531 4.350 0.000 0.000 0.257 80 T C 0.473 175.053 174.700 -0.200 0.000 1.105 80 T CA 0.484 62.457 62.100 -0.211 0.000 1.104 80 T CB -0.084 68.638 68.868 -0.243 0.000 0.925 80 T HN 0.449 nan 8.240 nan 0.000 0.498 81 K N 0.806 121.025 120.400 -0.301 0.000 3.274 81 K HA -0.184 4.136 4.320 0.000 0.000 0.300 81 K C 0.238 176.737 176.600 -0.168 0.000 1.230 81 K CA 0.703 56.853 56.287 -0.229 0.000 0.884 81 K CB -1.389 31.112 32.500 0.001 0.000 1.242 81 K HN 0.650 nan 8.250 nan 0.000 0.467 85 F N 2.478 122.674 119.950 0.410 0.000 2.420 85 F HA 0.633 5.160 4.527 0.000 0.000 0.342 85 F C -0.325 175.412 175.800 -0.105 0.000 1.113 85 F CA -0.428 57.606 58.000 0.058 0.000 1.059 85 F CB 1.583 40.564 39.000 -0.031 0.000 1.128 85 F HN 0.397 nan 8.300 nan 0.000 0.475 86 V N 5.301 124.562 119.914 -1.088 0.000 2.318 86 V HA 0.111 4.231 4.120 0.000 0.000 0.271 86 V C -0.529 174.961 176.094 -1.007 0.000 1.030 86 V CA -0.762 61.074 62.300 -0.775 0.000 0.844 86 V CB 0.918 32.422 31.823 -0.532 0.000 1.015 86 V HN 0.679 nan 8.190 nan 0.000 0.460 87 D N 4.812 124.946 120.400 -0.443 0.000 2.346 87 D HA 0.164 4.804 4.640 0.000 0.000 0.260 87 D C 0.899 177.103 176.300 -0.161 0.000 1.252 87 D CA -0.082 53.826 54.000 -0.154 0.000 0.895 87 D CB 0.711 41.548 40.800 0.061 0.000 1.097 87 D HN 0.624 nan 8.370 nan 0.000 0.489 88 I N 0.193 120.668 120.570 -0.158 0.000 3.976 88 I HA 0.278 4.448 4.170 0.000 0.000 0.337 88 I C 0.471 176.540 176.117 -0.080 0.000 1.359 88 I CA -0.508 60.718 61.300 -0.122 0.000 1.098 88 I CB -0.100 37.819 38.000 -0.134 0.000 1.027 88 I HN 0.122 nan 8.210 nan 0.000 0.394 89 N N 2.041 120.702 118.700 -0.064 0.000 2.459 89 N HA -0.037 4.703 4.740 0.000 0.000 0.181 89 N C 1.237 176.676 175.510 -0.119 0.000 1.046 89 N CA 0.622 53.619 53.050 -0.089 0.000 0.904 89 N CB 0.014 38.469 38.487 -0.053 0.000 0.964 89 N HN 0.426 nan 8.380 nan 0.000 0.444 90 K N 0.092 120.440 120.400 -0.085 0.000 2.404 90 K HA 0.104 4.425 4.320 0.000 0.000 0.194 90 K C 1.418 177.973 176.600 -0.074 0.000 1.023 90 K CA 0.303 56.543 56.287 -0.079 0.000 1.094 90 K CB 0.425 32.892 32.500 -0.054 0.000 0.841 90 K HN 0.168 nan 8.250 nan 0.000 0.523 91 S N 0.301 115.954 115.700 -0.077 0.000 2.492 91 S HA 0.054 4.524 4.470 0.000 0.000 0.218 91 S C 0.554 175.114 174.600 -0.066 0.000 1.016 91 S CA -0.520 57.644 58.200 -0.060 0.000 0.916 91 S CB -0.302 62.869 63.200 -0.049 0.000 0.791 91 S HN 0.132 nan 8.310 nan 0.000 0.513 92 L N 0.307 121.465 121.223 -0.110 0.000 2.331 92 L HA 0.857 5.197 4.340 0.000 0.000 0.275 92 L C -0.869 175.844 176.870 -0.261 0.000 1.022 92 L CA -0.605 54.151 54.840 -0.139 0.000 0.812 92 L CB 0.763 42.758 42.059 -0.107 0.000 1.257 92 L HN -0.111 nan 8.230 nan 0.000 0.435 93 D N 1.815 122.108 120.400 -0.178 0.000 2.358 93 D HA 0.280 4.921 4.640 0.000 0.000 0.253 93 D C -0.450 175.860 176.300 0.016 0.000 1.288 93 D CA -0.410 53.494 54.000 -0.159 0.000 0.950 93 D CB 0.606 41.370 40.800 -0.060 0.000 1.197 93 D HN 0.397 nan 8.370 nan 0.000 0.550 94 F N 2.092 122.081 119.950 0.066 0.000 2.697 94 F HA 0.063 4.590 4.527 0.000 0.000 0.298 94 F C 2.123 177.970 175.800 0.079 0.000 1.308 94 F CA 0.380 58.445 58.000 0.108 0.000 1.447 94 F CB -1.106 37.919 39.000 0.042 0.000 1.082 94 F HN 0.310 nan 8.300 nan 0.000 0.517 95 T N -4.003 110.672 114.554 0.201 0.000 3.138 95 T HA 0.143 4.493 4.350 0.000 0.000 0.245 95 T C 0.815 175.584 174.700 0.115 0.000 0.982 95 T CA -0.258 61.923 62.100 0.136 0.000 1.134 95 T CB 0.178 69.094 68.868 0.081 0.000 1.032 95 T HN -0.031 nan 8.240 nan 0.000 0.442 96 K N 2.895 123.351 120.400 0.094 0.000 2.276 96 K HA 0.482 4.802 4.320 0.000 0.000 0.285 96 K C -0.482 176.169 176.600 0.085 0.000 1.062 96 K CA -0.223 56.108 56.287 0.074 0.000 0.918 96 K CB 1.191 33.721 32.500 0.049 0.000 1.055 96 K HN 0.399 nan 8.250 nan 0.000 0.477 97 T N 0.789 115.388 114.554 0.076 0.000 2.910 97 T HA 0.234 4.584 4.350 0.000 0.000 0.279 97 T C -0.808 173.920 174.700 0.047 0.000 0.989 97 T CA -0.861 61.280 62.100 0.069 0.000 0.968 97 T CB 0.593 69.501 68.868 0.067 0.000 1.135 97 T HN 0.611 nan 8.240 nan 0.000 0.562 98 D N 0.296 120.719 120.400 0.038 0.000 3.335 98 D HA -0.092 4.548 4.640 0.000 0.000 0.254 98 D C 0.241 176.556 176.300 0.025 0.000 1.055 98 D CA 0.213 54.230 54.000 0.027 0.000 0.971 98 D CB -1.169 39.646 40.800 0.025 0.000 0.990 98 D HN 0.779 nan 8.370 nan 0.000 0.423 99 K N -0.824 119.590 120.400 0.024 0.000 2.905 99 K HA -0.310 4.011 4.320 0.000 0.000 0.256 99 K C 0.882 177.496 176.600 0.024 0.000 1.008 99 K CA 1.677 57.977 56.287 0.022 0.000 0.752 99 K CB -1.282 31.227 32.500 0.016 0.000 1.216 99 K HN 0.573 nan 8.250 nan 0.000 0.479 100 S N -2.240 113.479 115.700 0.031 0.000 2.578 100 S HA 0.131 4.602 4.470 0.000 0.000 0.228 100 S C 1.293 175.917 174.600 0.040 0.000 1.022 100 S CA -0.026 58.192 58.200 0.030 0.000 0.967 100 S CB 0.174 63.392 63.200 0.029 0.000 0.914 100 S HN 0.145 nan 8.310 nan 0.000 0.515 101 L N 1.716 122.974 121.223 0.058 0.000 2.079 101 L HA 0.140 4.480 4.340 0.000 0.000 0.210 101 L C 0.734 177.638 176.870 0.057 0.000 1.081 101 L CA 0.921 55.813 54.840 0.087 0.000 0.752 101 L CB -0.855 41.276 42.059 0.119 0.000 0.896 101 L HN 0.228 nan 8.230 nan 0.000 0.433 102 V N 0.280 120.218 119.914 0.039 0.000 2.459 102 V HA 0.331 4.451 4.120 0.000 0.000 0.295 102 V C -0.236 175.863 176.094 0.009 0.000 1.029 102 V CA -0.868 61.444 62.300 0.021 0.000 0.874 102 V CB 1.635 33.472 31.823 0.024 0.000 0.985 102 V HN 0.189 nan 8.190 nan 0.000 0.438 103 N N 3.853 122.551 118.700 -0.003 0.000 2.422 103 N HA 0.325 5.065 4.740 0.000 0.000 0.266 103 N C 0.591 176.098 175.510 -0.005 0.000 1.007 103 N CA -0.257 52.791 53.050 -0.004 0.000 0.941 103 N CB 1.735 40.215 38.487 -0.011 0.000 1.115 103 N HN 0.721 nan 8.380 nan 0.000 0.492 104 L N 2.878 124.101 121.223 0.001 0.000 1.973 104 L HA -0.051 4.289 4.340 0.000 0.000 0.208 104 L C 1.910 178.781 176.870 0.002 0.000 1.073 104 L CA 1.150 55.992 54.840 0.003 0.000 0.746 104 L CB -0.077 41.987 42.059 0.008 0.000 0.891 104 L HN 0.597 nan 8.230 nan 0.000 0.433 105 E N 0.105 120.306 120.200 0.003 0.000 2.160 105 E HA -0.247 4.103 4.350 0.000 0.000 0.195 105 E C 2.157 178.756 176.600 -0.001 0.000 0.991 105 E CA 1.475 57.877 56.400 0.004 0.000 0.810 105 E CB -0.135 29.567 29.700 0.004 0.000 0.742 105 E HN 0.576 nan 8.360 nan 0.000 0.466 106 I N 0.396 120.961 120.570 -0.008 0.000 2.163 106 I HA -0.278 3.892 4.170 0.000 0.000 0.240 106 I C 2.533 178.636 176.117 -0.023 0.000 1.081 106 I CA 0.539 61.829 61.300 -0.016 0.000 1.353 106 I CB -0.266 37.721 38.000 -0.023 0.000 1.054 106 I HN 0.118 nan 8.210 nan 0.000 0.407 107 L N 1.295 122.504 121.223 -0.025 0.000 2.012 107 L HA -0.250 4.090 4.340 0.000 0.000 0.210 107 L C 2.480 179.333 176.870 -0.027 0.000 1.073 107 L CA 1.948 56.766 54.840 -0.035 0.000 0.748 107 L CB -0.803 41.237 42.059 -0.030 0.000 0.891 107 L HN 0.111 nan 8.230 nan 0.000 0.431 108 K N -0.819 119.579 120.400 -0.004 0.000 2.059 108 K HA -0.241 4.079 4.320 0.000 0.000 0.212 108 K C 2.194 178.808 176.600 0.023 0.000 1.050 108 K CA 2.132 58.432 56.287 0.021 0.000 0.927 108 K CB -0.250 32.267 32.500 0.028 0.000 0.714 108 K HN 0.651 nan 8.250 nan 0.000 0.447 109 S N 0.025 115.730 115.700 0.008 0.000 2.371 109 S HA -0.105 4.365 4.470 0.000 0.000 0.224 109 S C 1.723 176.319 174.600 -0.007 0.000 1.029 109 S CA 0.949 59.154 58.200 0.008 0.000 0.978 109 S CB -0.212 62.990 63.200 0.004 0.000 0.833 109 S HN 0.377 nan 8.310 nan 0.000 0.466 110 E N 1.182 121.364 120.200 -0.030 0.000 2.085 110 E HA -0.089 4.261 4.350 0.000 0.000 0.194 110 E C 2.002 178.553 176.600 -0.081 0.000 0.994 110 E CA 1.573 57.938 56.400 -0.058 0.000 0.801 110 E CB -0.409 29.243 29.700 -0.079 0.000 0.743 110 E HN 0.595 nan 8.360 nan 0.000 0.453 111 I N 1.020 121.542 120.570 -0.080 0.000 2.252 111 I HA -0.235 3.936 4.170 0.000 0.000 0.245 111 I C 2.173 178.266 176.117 -0.040 0.000 1.102 111 I CA 1.164 62.393 61.300 -0.118 0.000 1.385 111 I CB -0.148 37.766 38.000 -0.144 0.000 1.064 111 I HN 0.092 nan 8.210 nan 0.000 0.414 112 E N 0.611 120.844 120.200 0.055 0.000 2.107 112 E HA -0.150 4.200 4.350 0.000 0.000 0.191 112 E C 1.990 178.633 176.600 0.072 0.000 0.982 112 E CA 0.670 57.148 56.400 0.130 0.000 0.809 112 E CB 0.089 29.863 29.700 0.123 0.000 0.756 112 E HN 0.298 nan 8.360 nan 0.000 0.459 113 K N 0.811 121.226 120.400 0.026 0.000 2.217 113 K HA 0.051 4.371 4.320 0.000 0.000 0.202 113 K C 0.827 177.427 176.600 0.001 0.000 1.051 113 K CA 0.332 56.630 56.287 0.018 0.000 0.952 113 K CB -0.353 32.151 32.500 0.006 0.000 0.736 113 K HN 0.014 nan 8.250 nan 0.000 0.453 114 A N 2.700 125.495 122.820 -0.042 0.000 2.566 114 A HA 0.098 4.418 4.320 0.000 0.000 0.245 114 A C 0.527 178.042 177.584 -0.115 0.000 1.056 114 A CA 0.241 52.228 52.037 -0.084 0.000 0.757 114 A CB -0.385 18.522 19.000 -0.156 0.000 0.979 114 A HN 0.371 nan 8.150 nan 0.000 0.508 115 T N 0.961 115.484 114.554 -0.050 0.000 2.929 115 T HA 0.626 4.976 4.350 0.000 0.000 0.284 115 T C -0.305 174.376 174.700 -0.031 0.000 1.014 115 T CA -0.432 61.669 62.100 0.003 0.000 1.051 115 T CB 0.641 69.560 68.868 0.085 0.000 1.028 115 T HN 0.387 nan 8.240 nan 0.000 0.485 116 Y N 0.174 120.525 120.300 0.085 0.000 2.316 116 Y HA 0.660 5.210 4.550 0.000 0.000 0.324 116 Y C 1.199 177.142 175.900 0.072 0.000 1.267 116 Y CA 0.298 58.432 58.100 0.057 0.000 1.311 116 Y CB 1.535 39.988 38.460 -0.011 0.000 1.267 116 Y HN 1.234 nan 8.280 nan 0.000 0.516 117 G N -0.565 108.353 108.800 0.197 0.000 2.495 117 G HA2 0.476 4.436 3.960 0.000 0.000 0.294 117 G HA3 0.476 4.436 3.960 0.000 0.000 0.294 117 G C -1.889 172.992 174.900 -0.032 0.000 1.397 117 G CA -0.626 44.565 45.100 0.152 0.000 0.790 117 G HN 0.740 nan 8.290 nan 0.000 0.486 118 V N -2.416 117.534 119.914 0.061 0.000 2.547 118 V HA 0.900 5.020 4.120 0.000 0.000 0.299 118 V C -0.679 175.584 176.094 0.281 0.000 1.040 118 V CA -1.051 61.255 62.300 0.009 0.000 0.913 118 V CB 1.488 33.340 31.823 0.049 0.000 0.992 118 V HN 0.709 nan 8.190 nan 0.000 0.449 119 W N 1.208 122.554 121.300 0.076 0.000 2.869 119 W HA 0.773 5.433 4.660 0.000 0.000 0.345 119 W C -1.561 174.980 176.519 0.037 0.000 1.191 119 W CA -2.132 55.246 57.345 0.055 0.000 1.104 119 W CB -1.035 28.460 29.460 0.060 0.000 1.471 119 W HN 0.559 nan 8.180 nan 0.000 0.612 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.183 63.100 0.139 0.000 0.800 120 P CB 0.000 31.754 31.700 0.091 0.000 0.726