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 3kih_1_E DATA FIRST_RESID 3 DATA SEQUENCE GWSNFKFLFL SPGGELYGVL NDKIYKGTPP THXXDNWLGR AKKIGDGGWN DATA SEQUENCE QFQFLFFDPN GYLYAVSKDK LYKAPPPQSD TDNWIARATE IG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 3 G C 0.000 174.886 174.900 -0.024 0.000 0.946 3 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 4 W N 0.221 121.618 121.300 0.162 0.000 2.418 4 W HA 0.078 4.697 4.660 -0.068 0.000 0.292 4 W C 2.602 179.234 176.519 0.189 0.000 1.213 4 W CA 1.245 58.650 57.345 0.099 0.000 1.283 4 W CB 0.072 29.503 29.460 -0.048 0.000 1.119 4 W HN 0.402 nan 8.180 nan 0.000 0.542 5 S N -0.028 115.876 115.700 0.341 0.000 2.603 5 S HA -0.107 4.341 4.470 -0.036 0.000 0.229 5 S C 0.909 175.639 174.600 0.216 0.000 0.972 5 S CA 0.834 59.177 58.200 0.239 0.000 0.935 5 S CB -0.564 62.729 63.200 0.155 0.000 0.769 5 S HN 0.412 nan 8.310 nan 0.000 0.536 6 N N -0.100 118.750 118.700 0.250 0.000 2.336 6 N HA 0.179 4.897 4.740 -0.036 0.000 0.189 6 N C -0.604 174.966 175.510 0.100 0.000 1.113 6 N CA -0.084 53.042 53.050 0.126 0.000 0.858 6 N CB 0.207 38.706 38.487 0.019 0.000 0.970 6 N HN 0.215 nan 8.380 nan 0.000 0.471 7 F N 1.423 121.443 119.950 0.117 0.000 2.399 7 F HA 0.139 4.643 4.527 -0.039 0.000 0.342 7 F C 1.665 177.523 175.800 0.097 0.000 1.106 7 F CA -0.318 57.778 58.000 0.161 0.000 1.196 7 F CB 1.091 40.242 39.000 0.252 0.000 1.163 7 F HN -0.177 nan 8.300 nan 0.000 0.547 8 K N 1.871 122.385 120.400 0.191 0.000 2.103 8 K HA 0.039 4.338 4.320 -0.036 0.000 0.204 8 K C -0.441 176.032 176.600 -0.213 0.000 1.052 8 K CA 1.239 57.473 56.287 -0.089 0.000 0.945 8 K CB 0.198 32.588 32.500 -0.183 0.000 0.722 8 K HN 0.394 nan 8.250 nan 0.000 0.443 9 F N -0.107 120.126 119.950 0.473 0.000 2.588 9 F HA 0.480 4.983 4.527 -0.040 0.000 0.310 9 F C -1.113 175.040 175.800 0.587 0.000 1.082 9 F CA -1.150 57.161 58.000 0.519 0.000 0.929 9 F CB 2.029 41.391 39.000 0.603 0.000 1.254 9 F HN -0.240 nan 8.300 nan 0.000 0.455 10 L N 5.097 126.791 121.223 0.786 0.000 2.620 10 L HA 0.560 4.878 4.340 -0.036 0.000 0.261 10 L C -1.598 175.554 176.870 0.469 0.000 0.978 10 L CA -0.434 54.661 54.840 0.425 0.000 0.897 10 L CB 0.842 42.988 42.059 0.144 0.000 1.207 10 L HN 0.449 nan 8.230 nan 0.000 0.425 11 F N 2.700 122.775 119.950 0.208 0.000 2.685 11 F HA 0.849 5.361 4.527 -0.025 0.000 0.315 11 F C -1.785 174.152 175.800 0.227 0.000 1.126 11 F CA -1.459 56.655 58.000 0.190 0.000 0.950 11 F CB 1.182 40.312 39.000 0.216 0.000 1.360 11 F HN 0.065 nan 8.300 nan 0.000 0.469 12 L N 1.918 123.297 121.223 0.260 0.000 2.346 12 L HA 0.683 5.001 4.340 -0.036 0.000 0.274 12 L C 0.034 176.976 176.870 0.121 0.000 1.007 12 L CA -0.648 54.278 54.840 0.143 0.000 0.818 12 L CB 2.218 44.322 42.059 0.074 0.000 1.284 12 L HN 0.863 nan 8.230 nan 0.000 0.424 13 S N 1.096 116.745 115.700 -0.085 0.000 2.601 13 S HA 0.347 4.796 4.470 -0.036 0.000 0.271 13 S C -1.950 172.445 174.600 -0.342 0.000 1.305 13 S CA -1.112 56.699 58.200 -0.649 0.000 1.022 13 S CB 0.737 63.483 63.200 -0.757 0.000 0.940 13 S HN 0.453 nan 8.310 nan 0.000 0.525 14 P HA -0.052 nan 4.420 nan 0.000 0.218 14 P C 1.272 178.495 177.300 -0.129 0.000 1.146 14 P CA 1.485 64.480 63.100 -0.176 0.000 0.820 14 P CB -0.355 31.250 31.700 -0.158 0.000 0.778 15 G N -2.036 106.670 108.800 -0.157 0.000 3.088 15 G HA2 0.273 4.211 3.960 -0.036 0.000 0.212 15 G HA3 0.273 4.211 3.960 -0.036 0.000 0.212 15 G C 1.106 175.986 174.900 -0.034 0.000 1.173 15 G CA 0.374 45.429 45.100 -0.075 0.000 0.779 15 G HN 0.407 nan 8.290 nan 0.000 0.540 16 G N -0.475 108.305 108.800 -0.034 0.000 2.176 16 G HA2 -0.244 3.695 3.960 -0.036 0.000 0.253 16 G HA3 -0.244 3.695 3.960 -0.036 0.000 0.253 16 G C 0.103 175.026 174.900 0.039 0.000 0.979 16 G CA 0.223 45.324 45.100 0.002 0.000 0.641 16 G HN 0.539 nan 8.290 nan 0.000 0.530 17 E N -0.322 119.921 120.200 0.071 0.000 2.301 17 E HA 0.519 4.847 4.350 -0.036 0.000 0.275 17 E C -0.137 176.586 176.600 0.205 0.000 1.030 17 E CA -0.827 55.651 56.400 0.129 0.000 0.852 17 E CB 1.370 31.139 29.700 0.115 0.000 1.060 17 E HN 0.201 nan 8.360 nan 0.000 0.401 18 L N 4.201 125.536 121.223 0.187 0.000 2.292 18 L HA 0.258 4.576 4.340 -0.036 0.000 0.284 18 L C -1.531 175.465 176.870 0.211 0.000 1.065 18 L CA -0.089 54.837 54.840 0.143 0.000 0.806 18 L CB 0.206 42.236 42.059 -0.047 0.000 1.175 18 L HN 0.396 nan 8.230 nan 0.000 0.431 19 Y N 3.187 123.382 120.300 -0.175 0.000 2.352 19 Y HA 0.701 5.236 4.550 -0.025 0.000 0.339 19 Y C 0.625 176.473 175.900 -0.086 0.000 0.992 19 Y CA -0.524 57.445 58.100 -0.218 0.000 1.100 19 Y CB 2.193 40.153 38.460 -0.833 0.000 1.192 19 Y HN 0.687 nan 8.280 nan 0.000 0.458 20 G N 2.229 111.302 108.800 0.456 0.000 2.666 20 G HA2 0.554 4.492 3.960 -0.036 0.000 0.303 20 G HA3 0.554 4.492 3.960 -0.036 0.000 0.303 20 G C -1.871 173.541 174.900 0.854 0.000 1.412 20 G CA -0.636 44.884 45.100 0.700 0.000 0.979 20 G HN 0.437 nan 8.290 nan 0.000 0.507 21 V N 3.000 123.444 119.914 0.882 0.000 2.370 21 V HA 0.624 4.722 4.120 -0.036 0.000 0.279 21 V C -0.494 175.835 176.094 0.391 0.000 1.029 21 V CA -0.652 62.030 62.300 0.638 0.000 0.870 21 V CB 1.218 33.507 31.823 0.776 0.000 0.984 21 V HN 0.671 nan 8.190 nan 0.000 0.451 22 L N 5.645 126.957 121.223 0.149 0.000 2.476 22 L HA 0.599 4.918 4.340 -0.036 0.000 0.269 22 L C -0.046 176.825 176.870 0.002 0.000 0.965 22 L CA -0.112 54.609 54.840 -0.197 0.000 0.845 22 L CB 1.859 43.481 42.059 -0.727 0.000 1.259 22 L HN 0.661 nan 8.230 nan 0.000 0.403 23 N N 4.502 123.193 118.700 -0.015 0.000 2.696 23 N HA -0.250 4.468 4.740 -0.036 0.000 0.271 23 N C -0.245 175.318 175.510 0.088 0.000 0.997 23 N CA 1.300 54.367 53.050 0.029 0.000 0.801 23 N CB -0.722 37.768 38.487 0.005 0.000 0.913 23 N HN 0.880 nan 8.380 nan 0.000 0.557 24 D N -2.252 118.238 120.400 0.151 0.000 3.079 24 D HA -0.177 4.441 4.640 -0.036 0.000 0.214 24 D C -0.305 176.176 176.300 0.301 0.000 1.145 24 D CA 1.363 55.499 54.000 0.228 0.000 0.958 24 D CB -0.559 40.322 40.800 0.135 0.000 1.117 24 D HN 0.656 nan 8.370 nan 0.000 0.416 25 K N 0.335 120.832 120.400 0.161 0.000 2.375 25 K HA 0.695 4.993 4.320 -0.036 0.000 0.249 25 K C -0.147 176.272 176.600 -0.301 0.000 0.942 25 K CA -0.726 55.492 56.287 -0.116 0.000 0.806 25 K CB 2.940 35.292 32.500 -0.246 0.000 1.227 25 K HN 0.040 nan 8.250 nan 0.000 0.430 26 I N 2.549 122.686 120.570 -0.721 0.000 2.433 26 I HA 0.390 4.539 4.170 -0.036 0.000 0.292 26 I C -1.579 174.175 176.117 -0.605 0.000 1.001 26 I CA -0.786 60.184 61.300 -0.551 0.000 1.119 26 I CB 0.718 38.202 38.000 -0.860 0.000 1.289 26 I HN 0.532 nan 8.210 nan 0.000 0.438 27 Y N 6.352 126.644 120.300 -0.013 0.000 2.485 27 Y HA 0.541 5.073 4.550 -0.030 0.000 0.345 27 Y C -0.269 175.567 175.900 -0.107 0.000 0.998 27 Y CA -0.929 57.119 58.100 -0.087 0.000 1.059 27 Y CB 1.411 39.823 38.460 -0.081 0.000 1.234 27 Y HN 0.448 nan 8.280 nan 0.000 0.461 28 K N 0.572 120.874 120.400 -0.164 0.000 2.352 28 K HA 0.985 5.283 4.320 -0.036 0.000 0.240 28 K C -0.703 175.761 176.600 -0.227 0.000 1.017 28 K CA -1.077 55.029 56.287 -0.302 0.000 0.851 28 K CB 2.538 34.570 32.500 -0.780 0.000 1.261 28 K HN 0.981 nan 8.250 nan 0.000 0.451 29 G N 0.510 109.272 108.800 -0.062 0.000 2.301 29 G HA2 0.120 4.058 3.960 -0.036 0.000 0.290 29 G HA3 0.120 4.058 3.960 -0.036 0.000 0.290 29 G C -0.677 174.383 174.900 0.267 0.000 1.669 29 G CA -0.487 44.587 45.100 -0.043 0.000 0.945 29 G HN 0.961 nan 8.290 nan 0.000 0.710 30 T N 1.268 115.919 114.554 0.161 0.000 2.581 30 T HA 0.185 4.513 4.350 -0.036 0.000 0.227 30 T C -1.784 173.129 174.700 0.356 0.000 1.023 30 T CA 0.083 62.300 62.100 0.194 0.000 1.158 30 T CB 0.076 69.012 68.868 0.113 0.000 1.013 30 T HN 0.397 nan 8.240 nan 0.000 0.462 31 P HA 0.145 nan 4.420 nan 0.000 0.264 31 P C -1.744 175.619 177.300 0.106 0.000 1.183 31 P CA -0.987 62.154 63.100 0.069 0.000 0.763 31 P CB -0.287 31.405 31.700 -0.014 0.000 0.807 32 P HA 0.055 nan 4.420 nan 0.000 0.271 32 P C -0.358 176.986 177.300 0.074 0.000 1.233 32 P CA 0.348 63.530 63.100 0.137 0.000 0.789 32 P CB 0.538 32.309 31.700 0.117 0.000 0.951 33 T N 0.421 115.048 114.554 0.123 0.000 3.523 33 T HA 0.244 4.573 4.350 -0.036 0.000 0.265 33 T C -1.099 173.705 174.700 0.173 0.000 0.986 33 T CA -0.310 61.850 62.100 0.101 0.000 1.616 33 T CB -0.843 68.065 68.868 0.066 0.000 0.803 33 T HN 0.634 nan 8.240 nan 0.000 0.603 38 N N 2.953 121.639 118.700 -0.023 0.000 2.723 38 N HA 0.066 4.784 4.740 -0.036 0.000 0.290 38 N C 0.612 176.143 175.510 0.035 0.000 1.882 38 N CA -0.365 52.683 53.050 -0.003 0.000 0.851 38 N CB 0.097 38.552 38.487 -0.054 0.000 1.234 38 N HN 0.497 nan 8.380 nan 0.000 0.491 39 W N 2.318 123.595 121.300 -0.039 0.000 2.304 39 W HA -0.225 4.415 4.660 -0.034 0.000 0.315 39 W C 1.750 178.218 176.519 -0.085 0.000 1.233 39 W CA 1.363 58.706 57.345 -0.002 0.000 1.261 39 W CB -0.100 29.471 29.460 0.183 0.000 1.150 39 W HN 0.346 nan 8.180 nan 0.000 0.494 40 L N 0.221 121.453 121.223 0.014 0.000 1.955 40 L HA -0.152 4.166 4.340 -0.036 0.000 0.213 40 L C 2.506 179.178 176.870 -0.331 0.000 1.072 40 L CA 2.349 57.055 54.840 -0.224 0.000 0.755 40 L CB -1.647 40.316 42.059 -0.160 0.000 0.888 40 L HN 0.231 nan 8.230 nan 0.000 0.432 41 G N 0.241 108.914 108.800 -0.211 0.000 2.517 41 G HA2 -0.317 3.621 3.960 -0.036 0.000 0.222 41 G HA3 -0.317 3.621 3.960 -0.036 0.000 0.222 41 G C 1.257 176.047 174.900 -0.183 0.000 1.109 41 G CA 1.214 46.211 45.100 -0.172 0.000 0.746 41 G HN 0.601 nan 8.290 nan 0.000 0.576 42 R N -0.568 119.793 120.500 -0.231 0.000 2.586 42 R HA 0.709 5.028 4.340 -0.036 0.000 0.336 42 R C 0.561 176.658 176.300 -0.339 0.000 1.060 42 R CA 0.315 56.278 56.100 -0.229 0.000 1.079 42 R CB 0.022 30.217 30.300 -0.176 0.000 1.317 42 R HN 0.207 nan 8.270 nan 0.000 0.568 43 A N 0.999 123.547 122.820 -0.454 0.000 2.269 43 A HA 0.582 4.880 4.320 -0.036 0.000 0.319 43 A C -0.742 176.688 177.584 -0.257 0.000 1.110 43 A CA -0.801 50.905 52.037 -0.553 0.000 0.847 43 A CB 0.665 19.101 19.000 -0.941 0.000 1.161 43 A HN 0.248 nan 8.150 nan 0.000 0.497 44 K N 1.192 121.465 120.400 -0.211 0.000 2.285 44 K HA 0.187 4.486 4.320 -0.036 0.000 0.286 44 K C -0.041 176.531 176.600 -0.046 0.000 1.072 44 K CA 0.052 56.274 56.287 -0.108 0.000 0.913 44 K CB 0.817 33.246 32.500 -0.119 0.000 1.067 44 K HN 0.578 nan 8.250 nan 0.000 0.479 45 K N 4.894 125.306 120.400 0.020 0.000 2.363 45 K HA 0.053 4.352 4.320 -0.036 0.000 0.289 45 K C 0.513 176.986 176.600 -0.211 0.000 1.063 45 K CA 0.029 56.224 56.287 -0.153 0.000 0.967 45 K CB 0.159 32.586 32.500 -0.122 0.000 0.987 45 K HN 0.711 nan 8.250 nan 0.000 0.473 46 I N 0.670 121.063 120.570 -0.294 0.000 3.976 46 I HA 0.401 4.549 4.170 -0.036 0.000 0.337 46 I C 0.349 176.340 176.117 -0.210 0.000 1.359 46 I CA -0.585 60.590 61.300 -0.209 0.000 1.098 46 I CB 0.786 38.675 38.000 -0.185 0.000 1.027 46 I HN 0.534 nan 8.210 nan 0.000 0.394 47 G N 0.831 109.444 108.800 -0.312 0.000 2.655 47 G HA2 0.334 4.272 3.960 -0.036 0.000 0.296 47 G HA3 0.334 4.272 3.960 -0.036 0.000 0.296 47 G C -2.540 172.282 174.900 -0.130 0.000 1.485 47 G CA -0.369 44.640 45.100 -0.152 0.000 0.869 47 G HN 0.079 nan 8.290 nan 0.000 0.540 48 D N 0.048 120.557 120.400 0.181 0.000 2.736 48 D HA 0.585 5.203 4.640 -0.036 0.000 0.243 48 D C 0.083 176.532 176.300 0.247 0.000 1.304 48 D CA 0.861 54.953 54.000 0.153 0.000 0.934 48 D CB 1.363 42.189 40.800 0.044 0.000 1.382 48 D HN 1.835 nan 8.370 nan 0.000 0.571 49 G N 1.601 110.571 108.800 0.284 0.000 3.069 49 G HA2 0.433 4.371 3.960 -0.036 0.000 0.686 49 G HA3 0.433 4.371 3.960 -0.036 0.000 0.686 49 G C 0.747 175.687 174.900 0.066 0.000 1.161 49 G CA 0.152 45.337 45.100 0.143 0.000 0.804 49 G HN 1.352 nan 8.290 nan 0.000 0.608 50 G N 0.070 108.860 108.800 -0.016 0.000 2.196 50 G HA2 -0.356 3.582 3.960 -0.036 0.000 0.268 50 G HA3 -0.356 3.582 3.960 -0.036 0.000 0.268 50 G C 1.339 176.094 174.900 -0.240 0.000 0.975 50 G CA 1.400 46.391 45.100 -0.182 0.000 0.648 50 G HN 1.471 nan 8.290 nan 0.000 0.538 51 W N 0.570 121.909 121.300 0.065 0.000 2.425 51 W HA 0.094 4.739 4.660 -0.025 0.000 0.277 51 W C 2.274 178.974 176.519 0.302 0.000 1.231 51 W CA 1.131 58.631 57.345 0.258 0.000 1.248 51 W CB -0.318 29.311 29.460 0.282 0.000 1.117 51 W HN 0.403 nan 8.180 nan 0.000 0.568 52 N N 0.552 119.436 118.700 0.307 0.000 2.550 52 N HA -0.170 4.549 4.740 -0.036 0.000 0.186 52 N C 1.802 177.347 175.510 0.058 0.000 1.110 52 N CA 0.776 53.947 53.050 0.203 0.000 0.912 52 N CB -0.163 38.387 38.487 0.105 0.000 0.968 52 N HN 0.478 nan 8.380 nan 0.000 0.448 53 Q N 0.349 120.050 119.800 -0.164 0.000 2.297 53 Q HA -0.055 4.263 4.340 -0.036 0.000 0.204 53 Q C -0.205 175.635 176.000 -0.267 0.000 0.962 53 Q CA 0.566 56.179 55.803 -0.316 0.000 0.879 53 Q CB -0.103 28.311 28.738 -0.541 0.000 0.947 53 Q HN 0.110 nan 8.270 nan 0.000 0.462 54 F N 1.580 121.622 119.950 0.154 0.000 2.418 54 F HA 0.123 4.628 4.527 -0.037 0.000 0.341 54 F C 1.566 177.536 175.800 0.284 0.000 1.120 54 F CA -0.287 57.838 58.000 0.209 0.000 1.232 54 F CB 0.806 39.929 39.000 0.206 0.000 1.175 54 F HN 0.038 nan 8.300 nan 0.000 0.569 55 Q N 0.822 120.840 119.800 0.365 0.000 2.373 55 Q HA 0.205 4.524 4.340 -0.036 0.000 0.210 55 Q C -0.928 175.023 176.000 -0.082 0.000 0.913 55 Q CA 0.702 56.542 55.803 0.062 0.000 0.911 55 Q CB 0.407 29.094 28.738 -0.084 0.000 1.040 55 Q HN 0.547 nan 8.270 nan 0.000 0.521 56 F N -0.019 120.177 119.950 0.409 0.000 2.591 56 F HA 0.511 5.015 4.527 -0.038 0.000 0.309 56 F C -1.155 174.603 175.800 -0.069 0.000 1.098 56 F CA -1.020 57.114 58.000 0.223 0.000 0.937 56 F CB 2.083 41.231 39.000 0.248 0.000 1.250 56 F HN -0.132 nan 8.300 nan 0.000 0.447 57 L N 5.307 126.371 121.223 -0.265 0.000 2.676 57 L HA 0.680 4.998 4.340 -0.036 0.000 0.262 57 L C -1.763 174.592 176.870 -0.857 0.000 0.965 57 L CA -0.407 54.022 54.840 -0.685 0.000 0.920 57 L CB 1.116 42.530 42.059 -1.075 0.000 1.260 57 L HN 0.479 nan 8.230 nan 0.000 0.422 58 F N 2.081 121.593 119.950 -0.729 0.000 2.719 58 F HA 0.697 5.202 4.527 -0.038 0.000 0.309 58 F C -1.679 173.916 175.800 -0.342 0.000 1.138 58 F CA -1.397 56.247 58.000 -0.593 0.000 0.943 58 F CB 0.757 39.547 39.000 -0.349 0.000 1.304 58 F HN 0.127 nan 8.300 nan 0.000 0.445 59 F N 1.589 121.552 119.950 0.022 0.000 2.403 59 F HA 0.423 4.927 4.527 -0.038 0.000 0.326 59 F C 0.431 176.261 175.800 0.051 0.000 1.081 59 F CA -0.113 57.902 58.000 0.024 0.000 1.041 59 F CB 0.975 40.012 39.000 0.062 0.000 1.234 59 F HN 0.687 nan 8.300 nan 0.000 0.503 60 D N 1.539 122.128 120.400 0.315 0.000 2.387 60 D HA 0.279 4.897 4.640 -0.036 0.000 0.255 60 D C -2.268 174.157 176.300 0.208 0.000 1.081 60 D CA -2.196 51.917 54.000 0.188 0.000 0.994 60 D CB 0.597 41.496 40.800 0.165 0.000 1.127 60 D HN 0.109 nan 8.370 nan 0.000 0.513 61 P HA -0.080 nan 4.420 nan 0.000 0.218 61 P C 0.292 177.635 177.300 0.072 0.000 1.148 61 P CA 1.273 64.419 63.100 0.077 0.000 0.822 61 P CB -0.075 31.655 31.700 0.051 0.000 0.784 62 N N -1.279 117.501 118.700 0.134 0.000 2.370 62 N HA 0.183 4.901 4.740 -0.036 0.000 0.198 62 N C 0.852 176.388 175.510 0.044 0.000 1.156 62 N CA 0.452 53.569 53.050 0.113 0.000 0.839 62 N CB -0.232 38.382 38.487 0.212 0.000 0.989 62 N HN 0.077 nan 8.380 nan 0.000 0.468 63 G N 0.267 109.116 108.800 0.081 0.000 2.147 63 G HA2 -0.306 3.632 3.960 -0.036 0.000 0.244 63 G HA3 -0.306 3.632 3.960 -0.036 0.000 0.244 63 G C -0.525 174.448 174.900 0.122 0.000 1.005 63 G CA -0.264 44.861 45.100 0.042 0.000 0.713 63 G HN 0.344 nan 8.290 nan 0.000 0.515 64 Y N -1.033 119.439 120.300 0.288 0.000 2.316 64 Y HA 0.556 5.085 4.550 -0.035 0.000 0.331 64 Y C 0.641 176.636 175.900 0.158 0.000 1.083 64 Y CA -0.953 57.265 58.100 0.198 0.000 1.206 64 Y CB 1.369 39.906 38.460 0.128 0.000 1.195 64 Y HN 0.211 nan 8.280 nan 0.000 0.497 65 L N 5.144 126.364 121.223 -0.004 0.000 2.265 65 L HA 0.371 4.690 4.340 -0.036 0.000 0.288 65 L C -1.499 175.151 176.870 -0.367 0.000 1.058 65 L CA -0.677 53.889 54.840 -0.458 0.000 0.809 65 L CB -0.336 41.379 42.059 -0.574 0.000 1.179 65 L HN 0.416 nan 8.230 nan 0.000 0.429 66 Y N 3.856 123.695 120.300 -0.768 0.000 2.387 66 Y HA 0.756 5.284 4.550 -0.038 0.000 0.330 66 Y C 0.314 175.769 175.900 -0.742 0.000 1.133 66 Y CA -0.257 57.365 58.100 -0.796 0.000 1.152 66 Y CB 1.885 39.566 38.460 -1.298 0.000 1.215 66 Y HN 0.756 nan 8.280 nan 0.000 0.466 67 A N 1.915 124.583 122.820 -0.253 0.000 2.488 67 A HA 0.719 5.017 4.320 -0.036 0.000 0.298 67 A C -1.874 175.856 177.584 0.244 0.000 1.044 67 A CA -0.663 51.267 52.037 -0.179 0.000 0.693 67 A CB 1.053 19.651 19.000 -0.669 0.000 1.272 67 A HN 0.462 nan 8.150 nan 0.000 0.402 68 V N 1.638 121.799 119.914 0.411 0.000 2.394 68 V HA 0.730 4.828 4.120 -0.036 0.000 0.282 68 V C 0.228 176.642 176.094 0.534 0.000 1.031 68 V CA -0.130 62.467 62.300 0.495 0.000 0.881 68 V CB 1.429 33.587 31.823 0.559 0.000 0.982 68 V HN 0.930 nan 8.190 nan 0.000 0.451 69 S N 4.251 120.236 115.700 0.475 0.000 2.619 69 S HA 0.464 4.912 4.470 -0.036 0.000 0.280 69 S C -0.160 174.574 174.600 0.225 0.000 1.150 69 S CA -0.772 57.595 58.200 0.277 0.000 0.978 69 S CB 0.790 64.059 63.200 0.115 0.000 1.041 69 S HN 0.771 nan 8.310 nan 0.000 0.485 70 K N 3.001 123.469 120.400 0.114 0.000 3.077 70 K HA -0.222 4.076 4.320 -0.036 0.000 0.264 70 K C -0.180 176.483 176.600 0.106 0.000 1.008 70 K CA 0.991 57.330 56.287 0.087 0.000 0.740 70 K CB -1.380 31.158 32.500 0.063 0.000 1.273 70 K HN 0.952 nan 8.250 nan 0.000 0.477 71 D N -1.143 119.332 120.400 0.125 0.000 3.028 71 D HA -0.151 4.468 4.640 -0.036 0.000 0.207 71 D C -0.616 175.740 176.300 0.093 0.000 1.100 71 D CA 2.088 56.152 54.000 0.106 0.000 0.995 71 D CB -0.145 40.697 40.800 0.069 0.000 1.108 71 D HN 0.590 nan 8.370 nan 0.000 0.421 72 K N -0.435 120.037 120.400 0.120 0.000 2.238 72 K HA 0.702 5.001 4.320 -0.036 0.000 0.239 72 K C -0.686 175.920 176.600 0.010 0.000 0.987 72 K CA -1.111 55.181 56.287 0.008 0.000 0.857 72 K CB 2.117 34.576 32.500 -0.069 0.000 1.154 72 K HN 0.026 nan 8.250 nan 0.000 0.439 73 L N 1.648 122.750 121.223 -0.201 0.000 2.346 73 L HA 0.488 4.806 4.340 -0.036 0.000 0.276 73 L C -1.789 174.854 176.870 -0.380 0.000 1.006 73 L CA -0.274 54.506 54.840 -0.100 0.000 0.817 73 L CB 0.939 43.010 42.059 0.020 0.000 1.272 73 L HN 0.517 nan 8.230 nan 0.000 0.421 74 Y N 3.351 123.617 120.300 -0.057 0.000 2.536 74 Y HA 0.658 5.187 4.550 -0.036 0.000 0.347 74 Y C -0.491 175.191 175.900 -0.363 0.000 1.000 74 Y CA -0.749 57.259 58.100 -0.154 0.000 1.051 74 Y CB 2.053 40.460 38.460 -0.089 0.000 1.259 74 Y HN 0.505 nan 8.280 nan 0.000 0.468 75 K N 1.848 122.101 120.400 -0.245 0.000 2.553 75 K HA 0.887 5.185 4.320 -0.036 0.000 0.250 75 K C -2.029 174.444 176.600 -0.210 0.000 0.953 75 K CA -0.439 55.532 56.287 -0.528 0.000 0.800 75 K CB 1.547 33.515 32.500 -0.886 0.000 1.243 75 K HN 0.835 nan 8.250 nan 0.000 0.435 76 A N 4.128 126.891 122.820 -0.095 0.000 2.610 76 A HA 0.630 4.929 4.320 -0.036 0.000 0.291 76 A C -2.990 174.667 177.584 0.122 0.000 1.086 76 A CA -1.335 50.744 52.037 0.070 0.000 0.677 76 A CB 1.320 20.343 19.000 0.039 0.000 1.278 76 A HN 0.499 nan 8.150 nan 0.000 0.414 77 P HA 0.137 nan 4.420 nan 0.000 0.266 77 P C -2.333 175.025 177.300 0.096 0.000 1.186 77 P CA -0.099 63.027 63.100 0.043 0.000 0.767 77 P CB -0.264 31.467 31.700 0.052 0.000 0.820 78 P HA 0.126 nan 4.420 nan 0.000 0.271 78 P C -2.453 174.971 177.300 0.208 0.000 1.233 78 P CA -1.283 61.934 63.100 0.194 0.000 0.789 78 P CB -0.918 31.008 31.700 0.378 0.000 0.951 79 P HA 0.053 nan 4.420 nan 0.000 0.271 79 P C -0.194 177.190 177.300 0.139 0.000 1.218 79 P CA 0.234 63.446 63.100 0.186 0.000 0.780 79 P CB 0.209 32.033 31.700 0.208 0.000 0.901 80 Q N -0.602 119.260 119.800 0.104 0.000 2.453 80 Q HA -0.144 4.175 4.340 -0.036 0.000 0.294 80 Q C -0.275 175.780 176.000 0.091 0.000 1.295 80 Q CA 0.280 56.126 55.803 0.072 0.000 0.853 80 Q CB -2.131 26.623 28.738 0.027 0.000 1.193 80 Q HN 0.471 nan 8.270 nan 0.000 0.461 81 S N 1.133 116.906 115.700 0.121 0.000 2.574 81 S HA -0.043 4.405 4.470 -0.036 0.000 0.302 81 S C 0.475 175.133 174.600 0.096 0.000 1.270 81 S CA 0.949 59.226 58.200 0.128 0.000 1.040 81 S CB 0.263 63.545 63.200 0.137 0.000 0.767 81 S HN 0.504 nan 8.310 nan 0.000 0.494 82 D N 0.537 120.996 120.400 0.099 0.000 2.627 82 D HA 0.435 5.053 4.640 -0.036 0.000 0.259 82 D C 1.071 177.434 176.300 0.105 0.000 1.164 82 D CA -0.622 53.421 54.000 0.073 0.000 1.087 82 D CB -0.486 40.344 40.800 0.050 0.000 1.217 82 D HN 0.316 nan 8.370 nan 0.000 0.630 83 T N -0.932 113.670 114.554 0.080 0.000 2.770 83 T HA -0.086 4.242 4.350 -0.036 0.000 0.263 83 T C 0.965 175.774 174.700 0.181 0.000 1.039 83 T CA 1.296 63.463 62.100 0.111 0.000 1.142 83 T CB -0.422 68.471 68.868 0.041 0.000 0.868 83 T HN 0.381 nan 8.240 nan 0.000 0.435 84 D N 1.337 121.803 120.400 0.110 0.000 2.123 84 D HA -0.118 4.501 4.640 -0.036 0.000 0.196 84 D C 2.020 178.365 176.300 0.073 0.000 0.992 84 D CA 1.151 55.202 54.000 0.085 0.000 0.833 84 D CB -0.555 40.271 40.800 0.043 0.000 0.954 84 D HN 0.423 nan 8.370 nan 0.000 0.455 85 N N -0.643 118.101 118.700 0.074 0.000 2.244 85 N HA -0.159 4.560 4.740 -0.036 0.000 0.183 85 N C 1.722 177.258 175.510 0.044 0.000 1.016 85 N CA 0.880 53.951 53.050 0.034 0.000 0.866 85 N CB -0.146 38.370 38.487 0.048 0.000 0.980 85 N HN 0.216 nan 8.380 nan 0.000 0.430 86 W N 2.110 123.388 121.300 -0.036 0.000 2.332 86 W HA -0.196 4.441 4.660 -0.039 0.000 0.321 86 W C 2.077 178.577 176.519 -0.032 0.000 1.219 86 W CA 2.418 59.742 57.345 -0.035 0.000 1.277 86 W CB -0.573 28.878 29.460 -0.015 0.000 1.161 86 W HN 0.238 nan 8.180 nan 0.000 0.476 87 I N 0.127 120.826 120.570 0.214 0.000 2.248 87 I HA -0.260 3.888 4.170 -0.036 0.000 0.248 87 I C 2.074 178.102 176.117 -0.149 0.000 1.107 87 I CA 2.347 63.662 61.300 0.025 0.000 1.373 87 I CB -1.199 36.899 38.000 0.163 0.000 1.055 87 I HN 0.069 nan 8.210 nan 0.000 0.418 88 A N 1.431 124.189 122.820 -0.105 0.000 1.930 88 A HA -0.101 4.197 4.320 -0.036 0.000 0.217 88 A C 2.363 179.848 177.584 -0.164 0.000 1.175 88 A CA 1.429 53.400 52.037 -0.109 0.000 0.627 88 A CB -0.598 18.355 19.000 -0.078 0.000 0.815 88 A HN 0.518 nan 8.150 nan 0.000 0.443 89 R N -0.350 119.985 120.500 -0.274 0.000 2.276 89 R HA 0.235 4.554 4.340 -0.036 0.000 0.203 89 R C 0.778 176.894 176.300 -0.308 0.000 1.017 89 R CA 0.386 56.299 56.100 -0.312 0.000 1.010 89 R CB -0.217 29.785 30.300 -0.497 0.000 0.900 89 R HN 0.470 nan 8.270 nan 0.000 0.469 90 A N 0.886 123.428 122.820 -0.463 0.000 2.340 90 A HA 0.226 4.524 4.320 -0.036 0.000 0.268 90 A C 0.162 177.595 177.584 -0.252 0.000 1.100 90 A CA -0.366 51.351 52.037 -0.534 0.000 0.803 90 A CB 0.578 19.014 19.000 -0.940 0.000 1.043 90 A HN 0.219 nan 8.150 nan 0.000 0.488 91 T N 0.249 114.695 114.554 -0.180 0.000 2.729 91 T HA 0.289 4.618 4.350 -0.036 0.000 0.296 91 T C -0.006 174.654 174.700 -0.066 0.000 0.928 91 T CA -0.384 61.664 62.100 -0.087 0.000 1.045 91 T CB 0.301 69.141 68.868 -0.047 0.000 0.902 91 T HN 0.675 nan 8.240 nan 0.000 0.500 92 E N 4.880 125.053 120.200 -0.045 0.000 2.070 92 E HA 0.172 4.500 4.350 -0.036 0.000 0.282 92 E C 0.900 177.498 176.600 -0.003 0.000 1.104 92 E CA -0.514 55.875 56.400 -0.018 0.000 0.876 92 E CB 0.201 29.893 29.700 -0.013 0.000 1.055 92 E HN 0.861 nan 8.360 nan 0.000 0.401 93 I N 2.042 122.617 120.570 0.008 0.000 3.914 93 I HA 0.383 4.531 4.170 -0.036 0.000 0.333 93 I C 0.782 176.909 176.117 0.017 0.000 1.449 93 I CA -0.706 60.601 61.300 0.012 0.000 1.135 93 I CB 0.008 38.017 38.000 0.015 0.000 1.073 93 I HN 0.371 nan 8.210 nan 0.000 0.401 94 G N 0.000 108.811 108.800 0.018 0.000 5.446 94 G HA2 0.000 3.938 3.960 -0.036 0.000 0.244 94 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 94 G CA 0.000 45.112 45.100 0.019 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925