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 1ocz_1_I DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.600 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 2 T N 2.208 116.762 114.554 -0.001 0.000 2.841 2 T HA 0.818 5.168 4.350 -0.000 0.000 0.283 2 T C 0.448 175.148 174.700 -0.001 0.000 1.000 2 T CA -0.024 62.075 62.100 -0.001 0.000 0.977 2 T CB 1.667 70.534 68.868 -0.001 0.000 0.979 2 T HN 0.854 nan 8.240 nan 0.000 0.446 3 A N 3.301 126.120 122.820 -0.001 0.000 2.327 3 A HA 0.634 4.954 4.320 -0.000 0.000 0.255 3 A C 0.003 177.586 177.584 -0.001 0.000 1.099 3 A CA -0.476 51.560 52.037 -0.001 0.000 0.801 3 A CB 0.134 19.133 19.000 -0.001 0.000 1.062 3 A HN 0.679 nan 8.150 nan 0.000 0.496 4 L N 0.530 121.752 121.223 -0.001 0.000 2.371 4 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 4 L C 0.901 177.770 176.870 -0.002 0.000 1.124 4 L CA 0.280 55.119 54.840 -0.002 0.000 0.816 4 L CB 0.759 42.817 42.059 -0.002 0.000 1.129 4 L HN 0.827 nan 8.230 nan 0.000 0.448 5 A N 4.155 126.974 122.820 -0.002 0.000 2.327 5 A HA 0.250 4.570 4.320 -0.000 0.000 0.283 5 A C 0.254 177.837 177.584 -0.002 0.000 1.127 5 A CA -0.577 51.459 52.037 -0.002 0.000 0.810 5 A CB 0.307 19.306 19.000 -0.002 0.000 1.066 5 A HN 0.720 nan 8.150 nan 0.000 0.492 6 K N 3.134 123.533 120.400 -0.001 0.000 2.436 6 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 6 K C -1.847 174.752 176.600 -0.002 0.000 1.044 6 K CA -0.829 55.457 56.287 -0.001 0.000 1.028 6 K CB 0.232 32.732 32.500 -0.000 0.000 0.919 6 K HN 0.648 nan 8.250 nan 0.000 0.474 7 P HA 0.093 nan 4.420 nan 0.000 0.281 7 P C -0.989 176.310 177.300 -0.002 0.000 1.281 7 P CA -0.648 62.450 63.100 -0.003 0.000 0.811 7 P CB 0.716 32.414 31.700 -0.004 0.000 1.154 8 Q N 0.615 120.413 119.800 -0.002 0.000 2.293 8 Q HA 0.169 4.509 4.340 -0.000 0.000 0.263 8 Q C 0.449 176.450 176.000 0.001 0.000 1.002 8 Q CA 0.485 56.288 55.803 0.000 0.000 0.910 8 Q CB 1.011 29.748 28.738 -0.001 0.000 1.185 8 Q HN 0.460 nan 8.270 nan 0.000 0.401 9 M N 2.410 122.011 119.600 0.003 0.000 2.379 9 M HA 0.183 4.663 4.480 -0.000 0.000 0.265 9 M C 0.166 176.469 176.300 0.006 0.000 1.095 9 M CA 0.383 55.685 55.300 0.004 0.000 1.075 9 M CB 0.767 33.369 32.600 0.003 0.000 1.443 9 M HN 0.202 nan 8.290 nan 0.000 0.519 10 R N 0.295 120.800 120.500 0.008 0.000 2.604 10 R HA 0.571 4.911 4.340 -0.000 0.000 0.287 10 R C 0.713 177.021 176.300 0.014 0.000 0.970 10 R CA -0.074 56.032 56.100 0.010 0.000 0.946 10 R CB 1.069 31.375 30.300 0.010 0.000 1.127 10 R HN 0.294 nan 8.270 nan 0.000 0.473 11 G N 1.507 110.317 108.800 0.016 0.000 2.160 11 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 11 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 11 G C 0.667 175.583 174.900 0.026 0.000 1.008 11 G CA 0.232 45.346 45.100 0.022 0.000 0.724 11 G HN 0.589 nan 8.290 nan 0.000 0.514 12 L N -1.379 119.857 121.223 0.021 0.000 2.129 12 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 12 L C 2.794 179.684 176.870 0.033 0.000 1.087 12 L CA 1.733 56.586 54.840 0.022 0.000 0.757 12 L CB -0.378 41.689 42.059 0.014 0.000 0.896 12 L HN 0.407 nan 8.230 nan 0.000 0.434 13 L N -0.437 120.805 121.223 0.033 0.000 2.102 13 L HA 0.018 4.358 4.340 -0.000 0.000 0.202 13 L C 2.647 179.552 176.870 0.058 0.000 1.076 13 L CA 1.666 56.531 54.840 0.040 0.000 0.761 13 L CB -0.529 41.547 42.059 0.029 0.000 0.921 13 L HN 0.095 nan 8.230 nan 0.000 0.444 14 A N -0.475 122.376 122.820 0.052 0.000 1.940 14 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 14 A C 2.317 179.951 177.584 0.083 0.000 1.176 14 A CA 1.796 53.870 52.037 0.061 0.000 0.631 14 A CB -0.500 18.529 19.000 0.047 0.000 0.814 14 A HN 0.386 nan 8.150 nan 0.000 0.446 15 R N -0.577 119.970 120.500 0.078 0.000 2.080 15 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 15 R C 2.391 178.786 176.300 0.158 0.000 1.137 15 R CA 1.866 58.023 56.100 0.095 0.000 0.943 15 R CB -0.591 29.745 30.300 0.060 0.000 0.846 15 R HN 0.661 nan 8.270 nan 0.000 0.431 16 R N 0.124 120.718 120.500 0.157 0.000 2.091 16 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 16 R C 1.937 178.451 176.300 0.358 0.000 1.136 16 R CA 1.598 57.858 56.100 0.266 0.000 0.959 16 R CB -0.441 29.960 30.300 0.168 0.000 0.856 16 R HN 0.187 nan 8.270 nan 0.000 0.437 17 L N 1.070 122.419 121.223 0.209 0.000 1.988 17 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 17 L C 2.241 179.223 176.870 0.187 0.000 1.071 17 L CA 1.781 56.727 54.840 0.176 0.000 0.744 17 L CB -0.562 41.560 42.059 0.106 0.000 0.893 17 L HN 0.095 nan 8.230 nan 0.000 0.433 18 R N -1.446 119.149 120.500 0.158 0.000 2.133 18 R HA -0.254 4.086 4.340 -0.000 0.000 0.247 18 R C 2.216 178.600 176.300 0.139 0.000 1.151 18 R CA 2.061 58.240 56.100 0.132 0.000 0.971 18 R CB -0.767 29.599 30.300 0.110 0.000 0.866 18 R HN 0.445 nan 8.270 nan 0.000 0.447 19 F N 0.598 120.583 119.950 0.058 0.000 2.060 19 F HA -0.164 4.363 4.527 -0.000 0.000 0.295 19 F C 2.022 177.785 175.800 -0.062 0.000 1.120 19 F CA 1.763 59.751 58.000 -0.020 0.000 1.205 19 F CB -0.480 38.478 39.000 -0.070 0.000 0.986 19 F HN -0.013 nan 8.300 nan 0.000 0.470 20 H N -0.466 118.548 119.070 -0.094 0.000 2.421 20 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 20 H C 2.089 177.329 175.328 -0.148 0.000 1.087 20 H CA 1.655 57.580 56.048 -0.205 0.000 1.330 20 H CB -0.378 29.405 29.762 0.035 0.000 1.388 20 H HN 0.271 nan 8.280 nan 0.000 0.526 21 I N -0.081 120.528 120.570 0.064 0.000 2.151 21 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 21 I C 2.104 178.339 176.117 0.196 0.000 1.080 21 I CA 0.960 62.325 61.300 0.109 0.000 1.339 21 I CB -0.425 37.699 38.000 0.207 0.000 1.039 21 I HN 0.080 nan 8.210 nan 0.000 0.409 22 V N 0.596 120.565 119.914 0.091 0.000 2.332 22 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 22 V C 2.533 178.638 176.094 0.018 0.000 1.055 22 V CA 2.097 64.446 62.300 0.080 0.000 1.038 22 V CB -1.655 30.119 31.823 -0.081 0.000 0.651 22 V HN 0.606 nan 8.190 nan 0.000 0.450 23 G N -0.622 108.077 108.800 -0.167 0.000 2.440 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 23 G C 1.786 176.665 174.900 -0.036 0.000 1.154 23 G CA 1.100 46.113 45.100 -0.145 0.000 0.767 23 G HN 0.624 nan 8.290 nan 0.000 0.552 24 A N 0.588 123.372 122.820 -0.060 0.000 1.883 24 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 24 A C 2.177 179.672 177.584 -0.149 0.000 1.186 24 A CA 1.599 53.550 52.037 -0.142 0.000 0.624 24 A CB -0.630 18.192 19.000 -0.297 0.000 0.822 24 A HN 0.296 nan 8.150 nan 0.000 0.444 25 F N -1.264 118.687 119.950 0.002 0.000 2.171 25 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 25 F C 2.396 178.207 175.800 0.018 0.000 1.090 25 F CA 1.790 59.796 58.000 0.011 0.000 1.293 25 F CB -0.546 38.452 39.000 -0.004 0.000 1.013 25 F HN 0.116 nan 8.300 nan 0.000 0.486 26 M N -0.240 119.458 119.600 0.164 0.000 2.086 26 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 26 M C 2.197 178.538 176.300 0.068 0.000 1.067 26 M CA 1.370 56.723 55.300 0.088 0.000 1.116 26 M CB -0.634 31.985 32.600 0.031 0.000 1.348 26 M HN -0.046 nan 8.290 nan 0.000 0.407 27 V N -0.464 119.491 119.914 0.069 0.000 2.261 27 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 27 V C 2.414 178.657 176.094 0.248 0.000 1.047 27 V CA 2.051 64.413 62.300 0.103 0.000 1.015 27 V CB -1.357 30.557 31.823 0.152 0.000 0.642 27 V HN 0.683 nan 8.190 nan 0.000 0.446 28 S N -0.030 115.822 115.700 0.253 0.000 2.382 28 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 28 S C 2.034 176.805 174.600 0.285 0.000 1.027 28 S CA 1.483 59.877 58.200 0.324 0.000 0.991 28 S CB -0.728 62.531 63.200 0.097 0.000 0.823 28 S HN 0.472 nan 8.310 nan 0.000 0.469 29 L N 1.387 122.724 121.223 0.189 0.000 2.191 29 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 29 L C 2.829 179.775 176.870 0.128 0.000 1.103 29 L CA 1.128 56.061 54.840 0.156 0.000 0.769 29 L CB -1.244 40.897 42.059 0.137 0.000 0.908 29 L HN 0.576 nan 8.230 nan 0.000 0.438 30 G N -0.026 108.810 108.800 0.060 0.000 2.484 30 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 30 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 30 G C 1.241 176.127 174.900 -0.023 0.000 1.219 30 G CA 0.643 45.710 45.100 -0.056 0.000 0.791 30 G HN 0.186 nan 8.290 nan 0.000 0.550 31 F N 2.017 122.018 119.950 0.084 0.000 2.063 31 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 31 F C 3.178 179.092 175.800 0.190 0.000 1.105 31 F CA 1.425 59.493 58.000 0.114 0.000 1.215 31 F CB -0.870 38.156 39.000 0.043 0.000 0.972 31 F HN 0.255 nan 8.300 nan 0.000 0.483 32 A N 0.047 123.057 122.820 0.316 0.000 1.892 32 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 32 A C 2.291 179.989 177.584 0.190 0.000 1.188 32 A CA 2.928 55.095 52.037 0.216 0.000 0.631 32 A CB -1.563 17.524 19.000 0.144 0.000 0.822 32 A HN 0.491 nan 8.150 nan 0.000 0.447 33 T N -3.674 110.980 114.554 0.165 0.000 2.951 33 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 33 T C 1.674 176.479 174.700 0.175 0.000 1.073 33 T CA 1.351 63.519 62.100 0.113 0.000 1.134 33 T CB -0.436 68.540 68.868 0.181 0.000 0.884 33 T HN 0.399 nan 8.240 nan 0.000 0.479 34 F N 0.937 120.947 119.950 0.100 0.000 2.128 34 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 34 F C 2.176 178.037 175.800 0.101 0.000 1.100 34 F CA 0.620 58.685 58.000 0.108 0.000 1.260 34 F CB -0.607 38.425 39.000 0.053 0.000 1.009 34 F HN 0.155 nan 8.300 nan 0.000 0.476 35 Y N 1.657 122.098 120.300 0.235 0.000 2.165 35 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 35 Y C 2.623 178.462 175.900 -0.102 0.000 1.155 35 Y CA 2.283 60.431 58.100 0.081 0.000 1.164 35 Y CB -0.605 37.944 38.460 0.148 0.000 0.978 35 Y HN -0.001 nan 8.280 nan 0.000 0.513 36 K N 0.124 120.479 120.400 -0.075 0.000 1.971 36 K HA -0.223 4.097 4.320 -0.000 0.000 0.221 36 K C 1.916 178.246 176.600 -0.450 0.000 1.050 36 K CA 2.437 58.527 56.287 -0.328 0.000 0.967 36 K CB -0.972 31.226 32.500 -0.504 0.000 0.733 36 K HN 0.366 nan 8.250 nan 0.000 0.445 37 F N 0.605 120.466 119.950 -0.147 0.000 2.234 37 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 37 F C 2.369 177.993 175.800 -0.293 0.000 1.087 37 F CA 1.015 58.908 58.000 -0.178 0.000 1.340 37 F CB -0.748 38.184 39.000 -0.114 0.000 1.031 37 F HN 0.183 nan 8.300 nan 0.000 0.500 38 A N -0.983 121.621 122.820 -0.360 0.000 2.206 38 A HA 0.235 4.555 4.320 -0.000 0.000 0.211 38 A C 1.770 179.105 177.584 -0.416 0.000 1.158 38 A CA 1.407 53.123 52.037 -0.533 0.000 0.761 38 A CB -0.347 17.878 19.000 -1.292 0.000 0.801 38 A HN 0.209 nan 8.150 nan 0.000 0.473 39 V N -2.715 116.931 119.914 -0.447 0.000 3.570 39 V HA 0.161 4.281 4.120 -0.000 0.000 0.193 39 V C 2.494 178.371 176.094 -0.361 0.000 1.386 39 V CA 0.569 62.599 62.300 -0.449 0.000 1.285 39 V CB -0.736 30.614 31.823 -0.788 0.000 1.237 39 V HN 0.325 nan 8.190 nan 0.000 0.553 40 A N 0.198 122.750 122.820 -0.447 0.000 1.877 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 40 A C 1.941 179.444 177.584 -0.134 0.000 1.186 40 A CA 2.441 54.333 52.037 -0.242 0.000 0.620 40 A CB -0.426 18.457 19.000 -0.195 0.000 0.822 40 A HN 0.525 nan 8.150 nan 0.000 0.443 41 E N 0.103 120.225 120.200 -0.131 0.000 2.051 41 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 41 E C 2.072 178.673 176.600 0.002 0.000 0.991 41 E CA 1.514 57.907 56.400 -0.013 0.000 0.799 41 E CB -0.209 29.568 29.700 0.129 0.000 0.748 41 E HN 0.553 nan 8.360 nan 0.000 0.449 42 K N 0.789 121.168 120.400 -0.035 0.000 2.063 42 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 42 K C 2.238 178.839 176.600 0.002 0.000 1.048 42 K CA 1.784 58.055 56.287 -0.026 0.000 0.928 42 K CB -0.223 32.237 32.500 -0.067 0.000 0.713 42 K HN 0.090 nan 8.250 nan 0.000 0.442 43 R N 0.436 120.938 120.500 0.002 0.000 2.115 43 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 43 R C 1.980 178.369 176.300 0.148 0.000 1.100 43 R CA 1.199 57.352 56.100 0.090 0.000 0.980 43 R CB -0.039 30.305 30.300 0.074 0.000 0.875 43 R HN -0.056 nan 8.270 nan 0.000 0.445 44 K N 1.032 121.473 120.400 0.068 0.000 2.209 44 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 44 K C 1.833 178.499 176.600 0.109 0.000 1.048 44 K CA 1.455 57.784 56.287 0.071 0.000 0.940 44 K CB 0.001 32.522 32.500 0.035 0.000 0.729 44 K HN 0.170 nan 8.250 nan 0.000 0.451 45 K N -0.953 119.502 120.400 0.093 0.000 2.168 45 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 45 K C 1.937 178.588 176.600 0.086 0.000 1.049 45 K CA 0.770 57.108 56.287 0.084 0.000 0.974 45 K CB -0.046 32.485 32.500 0.052 0.000 0.792 45 K HN 0.060 nan 8.250 nan 0.000 0.463 46 A N 0.636 123.495 122.820 0.065 0.000 1.927 46 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 46 A C 1.869 179.412 177.584 -0.070 0.000 1.185 46 A CA 1.525 53.553 52.037 -0.015 0.000 0.639 46 A CB -0.865 18.093 19.000 -0.070 0.000 0.820 46 A HN 0.442 nan 8.150 nan 0.000 0.451 47 Y N -0.600 119.700 120.300 0.000 0.000 2.243 47 Y HA 0.063 4.613 4.550 -0.000 0.000 0.293 47 Y C 2.918 178.898 175.900 0.134 0.000 1.124 47 Y CA 0.821 58.929 58.100 0.012 0.000 1.159 47 Y CB -0.514 37.969 38.460 0.038 0.000 1.008 47 Y HN 0.315 nan 8.280 nan 0.000 0.527 48 A N 0.069 123.047 122.820 0.264 0.000 1.940 48 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 48 A C 1.777 179.467 177.584 0.178 0.000 1.176 48 A CA 2.192 54.358 52.037 0.216 0.000 0.631 48 A CB -0.662 18.427 19.000 0.148 0.000 0.814 48 A HN 0.353 nan 8.150 nan 0.000 0.446 49 D N -1.301 119.175 120.400 0.127 0.000 2.103 49 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 49 D C 1.609 177.964 176.300 0.091 0.000 0.978 49 D CA 1.066 55.118 54.000 0.087 0.000 0.829 49 D CB -0.497 40.333 40.800 0.050 0.000 0.981 49 D HN 0.424 nan 8.370 nan 0.000 0.464 50 F N 0.828 120.712 119.950 -0.110 0.000 2.043 50 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 50 F C 1.676 177.404 175.800 -0.120 0.000 1.121 50 F CA 1.536 59.403 58.000 -0.222 0.000 1.199 50 F CB -0.524 38.163 39.000 -0.522 0.000 0.968 50 F HN -0.022 nan 8.300 nan 0.000 0.478 51 Y N 0.423 120.919 120.300 0.326 0.000 2.553 51 Y HA 0.083 4.633 4.550 -0.000 0.000 0.303 51 Y C 2.301 178.287 175.900 0.144 0.000 1.194 51 Y CA 0.445 58.679 58.100 0.223 0.000 1.305 51 Y CB -0.926 37.675 38.460 0.234 0.000 1.045 51 Y HN 0.124 nan 8.280 nan 0.000 0.514 52 R N 1.059 121.685 120.500 0.211 0.000 2.061 52 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 52 R C 0.110 176.474 176.300 0.107 0.000 1.140 52 R CA 1.615 57.797 56.100 0.137 0.000 0.940 52 R CB -0.174 30.177 30.300 0.085 0.000 0.839 52 R HN 0.308 nan 8.270 nan 0.000 0.429 53 N N -0.182 118.556 118.700 0.063 0.000 2.818 53 N HA 0.041 4.781 4.740 -0.000 0.000 0.301 53 N C -1.827 173.691 175.510 0.013 0.000 1.821 53 N CA -0.295 52.772 53.050 0.029 0.000 0.930 53 N CB 0.933 39.416 38.487 -0.006 0.000 1.263 53 N HN 0.138 nan 8.380 nan 0.000 0.487 54 Y N 1.291 121.562 120.300 -0.049 0.000 2.331 54 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 54 Y C -0.809 175.100 175.900 0.014 0.000 0.992 54 Y CA -0.827 57.230 58.100 -0.073 0.000 1.121 54 Y CB 0.936 39.415 38.460 0.032 0.000 1.184 54 Y HN 0.107 nan 8.280 nan 0.000 0.469 55 D N 3.716 123.662 120.400 -0.758 0.000 2.461 55 D HA 0.125 4.765 4.640 -0.000 0.000 0.240 55 D C 0.723 176.556 176.300 -0.779 0.000 1.094 55 D CA 0.100 53.769 54.000 -0.551 0.000 0.868 55 D CB 1.347 41.989 40.800 -0.264 0.000 1.062 55 D HN 0.734 nan 8.370 nan 0.000 0.530 56 S N 3.335 118.662 115.700 -0.623 0.000 2.383 56 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 56 S C 1.809 176.418 174.600 0.014 0.000 1.030 56 S CA 0.639 58.729 58.200 -0.183 0.000 1.002 56 S CB -0.119 63.180 63.200 0.166 0.000 0.829 56 S HN 0.460 nan 8.310 nan 0.000 0.467 57 M N 2.242 121.842 119.600 0.001 0.000 2.123 57 M HA 0.130 4.610 4.480 -0.000 0.000 0.263 57 M C 2.151 178.522 176.300 0.119 0.000 1.069 57 M CA 1.659 57.032 55.300 0.121 0.000 1.133 57 M CB -0.665 31.979 32.600 0.074 0.000 1.356 57 M HN 0.402 nan 8.290 nan 0.000 0.415 58 K N -0.627 119.764 120.400 -0.015 0.000 2.057 58 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 58 K C 1.810 178.402 176.600 -0.012 0.000 1.049 58 K CA 1.910 58.176 56.287 -0.035 0.000 0.931 58 K CB -0.394 32.051 32.500 -0.092 0.000 0.714 58 K HN 0.304 nan 8.250 nan 0.000 0.440 59 D N 0.189 120.579 120.400 -0.017 0.000 2.104 59 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 59 D C 1.750 178.156 176.300 0.177 0.000 0.994 59 D CA 0.970 55.025 54.000 0.091 0.000 0.830 59 D CB -0.263 40.659 40.800 0.202 0.000 0.959 59 D HN 0.238 nan 8.370 nan 0.000 0.452 60 F N 1.974 121.993 119.950 0.115 0.000 2.065 60 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 60 F C 2.165 178.069 175.800 0.173 0.000 1.112 60 F CA 1.522 59.642 58.000 0.200 0.000 1.212 60 F CB -0.435 38.659 39.000 0.157 0.000 0.975 60 F HN -0.109 nan 8.300 nan 0.000 0.476 61 E N 0.768 120.811 120.200 -0.262 0.000 2.049 61 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 61 E C 2.178 178.628 176.600 -0.249 0.000 1.007 61 E CA 1.904 58.096 56.400 -0.347 0.000 0.809 61 E CB -0.573 29.044 29.700 -0.140 0.000 0.749 61 E HN 0.635 nan 8.360 nan 0.000 0.450 62 E N 0.107 120.225 120.200 -0.136 0.000 2.085 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 62 E C 2.226 178.743 176.600 -0.139 0.000 0.994 62 E CA 1.109 57.447 56.400 -0.104 0.000 0.801 62 E CB -0.176 29.491 29.700 -0.055 0.000 0.743 62 E HN 0.239 nan 8.360 nan 0.000 0.453 63 M N 0.085 119.592 119.600 -0.154 0.000 2.132 63 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 63 M C 2.520 178.589 176.300 -0.385 0.000 1.065 63 M CA 1.222 56.370 55.300 -0.254 0.000 1.122 63 M CB -0.154 32.321 32.600 -0.208 0.000 1.365 63 M HN -0.000 nan 8.290 nan 0.000 0.411 64 R N 0.678 120.972 120.500 -0.343 0.000 2.081 64 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 64 R C 1.911 178.110 176.300 -0.168 0.000 1.131 64 R CA 1.571 57.532 56.100 -0.231 0.000 0.960 64 R CB 0.027 30.056 30.300 -0.452 0.000 0.856 64 R HN 0.295 nan 8.270 nan 0.000 0.436 65 K N -0.427 119.868 120.400 -0.174 0.000 2.155 65 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 65 K C 1.899 178.436 176.600 -0.104 0.000 1.052 65 K CA 1.068 57.286 56.287 -0.114 0.000 0.948 65 K CB 0.021 32.461 32.500 -0.100 0.000 0.728 65 K HN 0.179 nan 8.250 nan 0.000 0.448 66 A N 0.654 123.393 122.820 -0.135 0.000 2.121 66 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 66 A C 1.539 179.053 177.584 -0.116 0.000 1.154 66 A CA 1.212 53.177 52.037 -0.120 0.000 0.679 66 A CB -0.584 18.333 19.000 -0.139 0.000 0.795 66 A HN 0.429 nan 8.150 nan 0.000 0.458 67 G N -0.342 108.377 108.800 -0.135 0.000 2.137 67 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.237 67 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.237 67 G C 0.775 175.608 174.900 -0.112 0.000 1.002 67 G CA 0.591 45.636 45.100 -0.092 0.000 0.702 67 G HN 1.289 nan 8.290 nan 0.000 0.515 68 I N -3.465 116.958 120.570 -0.245 0.000 2.546 68 I HA 0.346 4.516 4.170 -0.000 0.000 0.255 68 I C 1.278 177.307 176.117 -0.146 0.000 1.163 68 I CA 0.126 61.277 61.300 -0.248 0.000 1.457 68 I CB -0.236 37.548 38.000 -0.361 0.000 1.092 68 I HN -0.024 nan 8.210 nan 0.000 0.434 69 F N 2.432 122.415 119.950 0.055 0.000 2.375 69 F HA 0.274 4.801 4.527 -0.000 0.000 0.313 69 F C 1.475 177.309 175.800 0.057 0.000 1.176 69 F CA -0.920 57.125 58.000 0.075 0.000 1.142 69 F CB 0.456 39.532 39.000 0.126 0.000 1.275 69 F HN 0.111 nan 8.300 nan 0.000 0.544 70 Q N -1.289 118.694 119.800 0.305 0.000 2.118 70 Q HA 0.215 4.555 4.340 -0.000 0.000 0.219 70 Q C 0.026 176.097 176.000 0.119 0.000 0.794 70 Q CA 0.274 56.175 55.803 0.164 0.000 1.035 70 Q CB 0.400 29.207 28.738 0.115 0.000 1.177 70 Q HN 0.562 nan 8.270 nan 0.000 0.478 71 S N -0.729 115.047 115.700 0.126 0.000 3.009 71 S HA 0.705 5.175 4.470 -0.000 0.000 0.254 71 S C 0.064 174.710 174.600 0.076 0.000 1.004 71 S CA 0.015 58.247 58.200 0.053 0.000 1.119 71 S CB 1.341 64.527 63.200 -0.025 0.000 1.075 71 S HN 0.472 nan 8.310 nan 0.000 0.618 72 A N 1.320 124.243 122.820 0.172 0.000 2.475 72 A HA 0.513 4.833 4.320 -0.000 0.000 0.300 72 A C -0.581 177.144 177.584 0.235 0.000 1.089 72 A CA -0.784 51.389 52.037 0.227 0.000 0.948 72 A CB 0.623 19.846 19.000 0.373 0.000 1.508 72 A HN 0.272 nan 8.150 nan 0.000 0.385 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.342 56.287 0.091 0.000 0.838 73 K CB 0.000 32.539 32.500 0.065 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543