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 1jos_1_A DATA FIRST_RESID 7 DATA SEQUENCE RSDRVAQEIQ KEIAVILQRE VKDPRIGMVT VSDVEVSSDL SYAKIFVTFL DATA SEQUENCE FDHDEMAIEQ GMKGLEKASP YIRSLLGKAM RLRIVPEIRF IYDQSLVEGM 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.297 176.300 -0.004 0.000 0.893 7 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 7 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 8 S N -0.058 115.642 115.700 -0.001 0.000 2.474 8 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 8 S C 1.156 175.757 174.600 0.001 0.000 0.997 8 S CA 1.177 59.377 58.200 0.000 0.000 0.949 8 S CB 0.056 63.261 63.200 0.008 0.000 0.766 8 S HN 0.031 nan 8.310 nan 0.000 0.517 9 D N 1.988 122.388 120.400 0.000 0.000 2.144 9 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 9 D C 2.046 178.344 176.300 -0.002 0.000 0.978 9 D CA 1.044 55.044 54.000 0.000 0.000 0.833 9 D CB -0.333 40.466 40.800 -0.001 0.000 0.961 9 D HN 0.522 nan 8.370 nan 0.000 0.470 10 R N 0.623 121.120 120.500 -0.004 0.000 2.075 10 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 10 R C 2.061 178.356 176.300 -0.008 0.000 1.126 10 R CA 0.833 56.929 56.100 -0.006 0.000 0.963 10 R CB -0.171 30.125 30.300 -0.007 0.000 0.858 10 R HN -0.018 nan 8.270 nan 0.000 0.435 11 V N 1.101 121.010 119.914 -0.010 0.000 2.307 11 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 11 V C 2.478 178.565 176.094 -0.012 0.000 1.045 11 V CA 1.854 64.146 62.300 -0.014 0.000 1.024 11 V CB -0.584 31.228 31.823 -0.019 0.000 0.651 11 V HN 0.559 nan 8.190 nan 0.000 0.449 12 A N -0.648 122.169 122.820 -0.006 0.000 1.883 12 A HA -0.333 3.986 4.320 -0.001 0.000 0.217 12 A C 2.255 179.840 177.584 0.001 0.000 1.186 12 A CA 2.286 54.323 52.037 -0.000 0.000 0.624 12 A CB -0.617 18.389 19.000 0.010 0.000 0.822 12 A HN 0.611 nan 8.150 nan 0.000 0.444 13 Q N -0.841 118.959 119.800 -0.000 0.000 2.084 13 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 13 Q C 1.829 177.828 176.000 -0.002 0.000 0.978 13 Q CA 1.689 57.492 55.803 0.000 0.000 0.844 13 Q CB -0.123 28.614 28.738 -0.002 0.000 0.898 13 Q HN 0.621 nan 8.270 nan 0.000 0.426 14 E N 0.446 120.643 120.200 -0.005 0.000 2.106 14 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 14 E C 2.039 178.634 176.600 -0.009 0.000 0.984 14 E CA 0.899 57.294 56.400 -0.008 0.000 0.806 14 E CB -0.129 29.564 29.700 -0.011 0.000 0.750 14 E HN 0.518 nan 8.360 nan 0.000 0.458 15 I N 0.919 121.482 120.570 -0.012 0.000 2.394 15 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 15 I C 2.744 178.858 176.117 -0.005 0.000 1.136 15 I CA 0.864 62.154 61.300 -0.015 0.000 1.425 15 I CB -0.156 37.827 38.000 -0.028 0.000 1.079 15 I HN 0.130 nan 8.210 nan 0.000 0.425 16 Q N 1.358 121.159 119.800 0.002 0.000 2.079 16 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 16 Q C 2.143 178.151 176.000 0.014 0.000 0.974 16 Q CA 1.457 57.267 55.803 0.013 0.000 0.840 16 Q CB 0.162 28.910 28.738 0.016 0.000 0.898 16 Q HN 0.414 nan 8.270 nan 0.000 0.430 17 K N 0.081 120.486 120.400 0.007 0.000 2.002 17 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 17 K C 2.010 178.615 176.600 0.008 0.000 1.048 17 K CA 1.438 57.729 56.287 0.007 0.000 0.930 17 K CB -0.045 32.456 32.500 0.002 0.000 0.714 17 K HN 0.246 nan 8.250 nan 0.000 0.438 18 E N 0.819 121.021 120.200 0.003 0.000 2.112 18 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 18 E C 2.078 178.683 176.600 0.008 0.000 0.979 18 E CA 0.621 57.022 56.400 0.001 0.000 0.814 18 E CB -0.141 29.554 29.700 -0.009 0.000 0.762 18 E HN 0.311 nan 8.360 nan 0.000 0.460 19 I N 0.971 121.551 120.570 0.016 0.000 2.676 19 I HA -0.174 3.995 4.170 -0.001 0.000 0.259 19 I C 2.177 178.329 176.117 0.059 0.000 1.194 19 I CA 0.592 61.916 61.300 0.040 0.000 1.473 19 I CB 0.024 38.051 38.000 0.045 0.000 1.096 19 I HN -0.039 nan 8.210 nan 0.000 0.443 20 A N 0.090 122.937 122.820 0.045 0.000 1.858 20 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 20 A C 2.290 179.897 177.584 0.038 0.000 1.190 20 A CA 2.049 54.114 52.037 0.046 0.000 0.617 20 A CB -1.068 17.951 19.000 0.032 0.000 0.827 20 A HN 0.285 nan 8.150 nan 0.000 0.443 21 V N 0.234 120.164 119.914 0.026 0.000 2.332 21 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 21 V C 2.440 178.547 176.094 0.022 0.000 1.055 21 V CA 2.150 64.462 62.300 0.020 0.000 1.038 21 V CB -0.720 31.109 31.823 0.011 0.000 0.651 21 V HN 0.570 nan 8.190 nan 0.000 0.450 22 I N -0.608 119.976 120.570 0.022 0.000 2.226 22 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 22 I C 2.296 178.437 176.117 0.039 0.000 1.100 22 I CA 1.549 62.862 61.300 0.021 0.000 1.374 22 I CB -0.292 37.712 38.000 0.006 0.000 1.057 22 I HN 0.248 nan 8.210 nan 0.000 0.413 23 L N -0.038 121.218 121.223 0.054 0.000 2.141 23 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 23 L C 2.599 179.487 176.870 0.031 0.000 1.094 23 L CA 1.233 56.104 54.840 0.053 0.000 0.763 23 L CB -0.473 41.638 42.059 0.086 0.000 0.908 23 L HN 0.343 nan 8.230 nan 0.000 0.437 24 Q N -0.008 119.811 119.800 0.031 0.000 2.172 24 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 24 Q C 2.337 178.348 176.000 0.019 0.000 0.964 24 Q CA 1.188 57.004 55.803 0.022 0.000 0.855 24 Q CB 0.205 28.956 28.738 0.022 0.000 0.918 24 Q HN 0.313 nan 8.270 nan 0.000 0.444 25 R N -0.565 119.950 120.500 0.025 0.000 2.090 25 R HA -0.036 4.304 4.340 -0.001 0.000 0.219 25 R C 1.479 177.800 176.300 0.035 0.000 1.100 25 R CA 0.964 57.081 56.100 0.028 0.000 0.991 25 R CB 0.336 30.654 30.300 0.030 0.000 0.893 25 R HN 0.159 nan 8.270 nan 0.000 0.443 26 E N 0.264 120.492 120.200 0.047 0.000 2.190 26 E HA 0.030 4.379 4.350 -0.001 0.000 0.191 26 E C 0.183 176.802 176.600 0.032 0.000 0.978 26 E CA 0.351 56.792 56.400 0.068 0.000 0.839 26 E CB 0.398 30.177 29.700 0.131 0.000 0.787 26 E HN 0.072 nan 8.360 nan 0.000 0.473 27 V N 3.715 123.631 119.914 0.003 0.000 2.389 27 V HA 0.131 4.250 4.120 -0.001 0.000 0.264 27 V C 0.130 176.197 176.094 -0.044 0.000 1.049 27 V CA -0.240 62.036 62.300 -0.040 0.000 0.932 27 V CB 0.663 32.436 31.823 -0.084 0.000 1.011 27 V HN -0.059 nan 8.190 nan 0.000 0.475 28 K N 3.838 124.212 120.400 -0.044 0.000 2.527 28 K HA 0.460 4.780 4.320 -0.001 0.000 0.240 28 K C -1.083 175.487 176.600 -0.050 0.000 0.989 28 K CA -0.377 55.889 56.287 -0.035 0.000 0.985 28 K CB 1.788 34.278 32.500 -0.018 0.000 1.221 28 K HN 0.697 nan 8.250 nan 0.000 0.458 29 D N 3.589 123.952 120.400 -0.062 0.000 2.575 29 D HA 0.220 4.859 4.640 -0.001 0.000 0.250 29 D C -1.728 174.554 176.300 -0.031 0.000 1.279 29 D CA -1.898 52.061 54.000 -0.069 0.000 0.925 29 D CB 2.007 42.732 40.800 -0.125 0.000 1.261 29 D HN 0.071 nan 8.370 nan 0.000 0.567 30 P HA -0.089 nan 4.420 nan 0.000 0.222 30 P C 0.966 178.258 177.300 -0.012 0.000 1.147 30 P CA 0.521 63.627 63.100 0.010 0.000 0.790 30 P CB 0.496 32.181 31.700 -0.025 0.000 0.780 31 R N -0.074 120.403 120.500 -0.039 0.000 2.276 31 R HA 0.092 4.432 4.340 -0.001 0.000 0.203 31 R C 2.251 178.587 176.300 0.060 0.000 1.017 31 R CA 0.953 57.020 56.100 -0.056 0.000 1.010 31 R CB -0.352 29.908 30.300 -0.067 0.000 0.900 31 R HN 0.389 nan 8.270 nan 0.000 0.469 32 I N -4.746 115.869 120.570 0.074 0.000 4.312 32 I HA 0.356 4.525 4.170 -0.001 0.000 0.324 32 I C 0.881 177.104 176.117 0.176 0.000 1.298 32 I CA 0.166 61.510 61.300 0.074 0.000 1.231 32 I CB 0.314 38.041 38.000 -0.454 0.000 1.152 32 I HN 0.077 nan 8.210 nan 0.000 0.421 33 G N 2.847 111.768 108.800 0.202 0.000 2.601 33 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.252 33 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.252 33 G C -0.179 174.711 174.900 -0.016 0.000 1.294 33 G CA 0.174 45.356 45.100 0.137 0.000 0.912 33 G HN 0.479 nan 8.290 nan 0.000 0.574 34 M N 0.047 119.628 119.600 -0.031 0.000 2.260 34 M HA 0.354 4.834 4.480 -0.001 0.000 0.348 34 M C 0.318 176.631 176.300 0.021 0.000 1.342 34 M CA -0.009 55.281 55.300 -0.016 0.000 1.040 34 M CB 0.271 32.861 32.600 -0.016 0.000 1.810 34 M HN 0.450 nan 8.290 nan 0.000 0.453 35 V N 5.558 125.492 119.914 0.033 0.000 2.364 35 V HA 0.275 4.394 4.120 -0.001 0.000 0.272 35 V C 0.151 176.312 176.094 0.112 0.000 1.036 35 V CA -0.359 62.022 62.300 0.135 0.000 0.880 35 V CB 1.359 33.241 31.823 0.099 0.000 0.991 35 V HN 0.873 nan 8.190 nan 0.000 0.460 36 T N 4.620 119.243 114.554 0.115 0.000 2.867 36 T HA 0.519 4.868 4.350 -0.001 0.000 0.282 36 T C -0.263 174.471 174.700 0.056 0.000 1.000 36 T CA -0.329 61.807 62.100 0.060 0.000 1.042 36 T CB 1.730 70.615 68.868 0.028 0.000 0.973 36 T HN 0.332 nan 8.240 nan 0.000 0.465 37 V N 3.447 123.394 119.914 0.055 0.000 2.350 37 V HA 0.237 4.357 4.120 -0.001 0.000 0.276 37 V C 1.250 177.369 176.094 0.042 0.000 1.028 37 V CA -0.319 62.019 62.300 0.064 0.000 0.860 37 V CB 1.166 33.033 31.823 0.072 0.000 0.990 37 V HN 1.126 nan 8.190 nan 0.000 0.453 38 S N 2.093 117.820 115.700 0.045 0.000 2.458 38 S HA 0.151 4.620 4.470 -0.001 0.000 0.223 38 S C 0.349 174.970 174.600 0.035 0.000 1.019 38 S CA 0.261 58.476 58.200 0.025 0.000 0.937 38 S CB 0.253 63.452 63.200 -0.003 0.000 0.788 38 S HN 0.745 nan 8.310 nan 0.000 0.511 39 D N -1.296 119.164 120.400 0.100 0.000 2.755 39 D HA 0.519 5.158 4.640 -0.001 0.000 0.277 39 D C -2.087 174.330 176.300 0.194 0.000 1.261 39 D CA -0.392 53.668 54.000 0.100 0.000 0.759 39 D CB 1.837 42.642 40.800 0.009 0.000 1.279 39 D HN -0.004 nan 8.370 nan 0.000 0.420 40 V N 1.441 121.438 119.914 0.139 0.000 2.733 40 V HA 0.482 4.602 4.120 -0.001 0.000 0.306 40 V C -0.759 175.400 176.094 0.108 0.000 1.084 40 V CA -0.666 61.703 62.300 0.115 0.000 0.905 40 V CB 2.034 33.879 31.823 0.036 0.000 1.010 40 V HN 0.447 nan 8.190 nan 0.000 0.424 41 E N 2.688 122.966 120.200 0.130 0.000 2.212 41 E HA 0.776 5.125 4.350 -0.001 0.000 0.268 41 E C -1.541 175.094 176.600 0.059 0.000 0.902 41 E CA -0.696 55.766 56.400 0.102 0.000 0.779 41 E CB 2.955 32.754 29.700 0.164 0.000 1.172 41 E HN 0.390 nan 8.360 nan 0.000 0.409 42 V N 2.014 121.954 119.914 0.044 0.000 2.709 42 V HA 0.231 4.351 4.120 -0.001 0.000 0.308 42 V C -0.033 176.090 176.094 0.049 0.000 1.062 42 V CA -0.836 61.486 62.300 0.036 0.000 0.901 42 V CB 2.077 33.908 31.823 0.012 0.000 1.003 42 V HN 0.866 nan 8.190 nan 0.000 0.425 43 S N 2.401 118.148 115.700 0.078 0.000 2.584 43 S HA 0.091 4.561 4.470 -0.001 0.000 0.270 43 S C 1.516 176.149 174.600 0.055 0.000 1.346 43 S CA 0.157 58.412 58.200 0.092 0.000 1.018 43 S CB 1.097 64.413 63.200 0.194 0.000 0.899 43 S HN 1.166 nan 8.310 nan 0.000 0.542 44 S N 0.726 116.454 115.700 0.048 0.000 2.387 44 S HA -0.221 4.248 4.470 -0.001 0.000 0.230 44 S C 1.116 175.727 174.600 0.019 0.000 1.035 44 S CA 1.247 59.464 58.200 0.028 0.000 1.014 44 S CB -0.977 62.238 63.200 0.026 0.000 0.836 44 S HN 0.943 nan 8.310 nan 0.000 0.466 45 D N 1.889 122.306 120.400 0.028 0.000 2.324 45 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 45 D C 0.902 177.180 176.300 -0.036 0.000 1.095 45 D CA -0.060 53.942 54.000 0.002 0.000 0.871 45 D CB -0.937 39.872 40.800 0.015 0.000 0.906 45 D HN 0.522 nan 8.370 nan 0.000 0.522 46 L N -0.436 120.770 121.223 -0.028 0.000 4.312 46 L HA -0.308 4.031 4.340 -0.001 0.000 0.427 46 L C 1.558 178.353 176.870 -0.124 0.000 1.149 46 L CA 0.754 55.561 54.840 -0.055 0.000 0.978 46 L CB -2.321 39.709 42.059 -0.048 0.000 1.963 46 L HN 0.259 nan 8.230 nan 0.000 0.970 47 S N -1.500 114.078 115.700 -0.204 0.000 2.458 47 S HA 0.117 4.586 4.470 -0.001 0.000 0.223 47 S C 0.397 174.566 174.600 -0.718 0.000 1.019 47 S CA 0.285 58.184 58.200 -0.501 0.000 0.937 47 S CB 0.218 62.994 63.200 -0.708 0.000 0.788 47 S HN 0.412 nan 8.310 nan 0.000 0.511 48 Y N 0.317 120.599 120.300 -0.030 0.000 2.512 48 Y HA 0.760 5.309 4.550 -0.001 0.000 0.348 48 Y C -0.078 175.790 175.900 -0.054 0.000 0.990 48 Y CA -0.962 57.112 58.100 -0.043 0.000 1.033 48 Y CB 1.910 40.348 38.460 -0.036 0.000 1.259 48 Y HN 0.137 nan 8.280 nan 0.000 0.461 49 A N 2.632 125.489 122.820 0.062 0.000 2.414 49 A HA 0.773 5.092 4.320 -0.001 0.000 0.306 49 A C -1.314 176.214 177.584 -0.093 0.000 1.054 49 A CA -1.114 50.911 52.037 -0.019 0.000 0.724 49 A CB 1.401 20.361 19.000 -0.066 0.000 1.267 49 A HN 0.639 nan 8.150 nan 0.000 0.418 50 K N 2.378 122.713 120.400 -0.108 0.000 2.235 50 K HA 0.483 4.802 4.320 -0.001 0.000 0.266 50 K C -1.141 175.264 176.600 -0.325 0.000 0.980 50 K CA -0.573 55.561 56.287 -0.254 0.000 0.849 50 K CB 1.636 34.018 32.500 -0.197 0.000 1.098 50 K HN 0.517 nan 8.250 nan 0.000 0.445 51 I N 4.324 124.592 120.570 -0.504 0.000 2.330 51 I HA 0.259 4.428 4.170 -0.001 0.000 0.286 51 I C -0.303 175.576 176.117 -0.396 0.000 1.025 51 I CA -0.701 60.366 61.300 -0.389 0.000 1.197 51 I CB -0.019 37.620 38.000 -0.603 0.000 1.358 51 I HN 0.404 nan 8.210 nan 0.000 0.467 52 F N 6.331 126.249 119.950 -0.053 0.000 2.420 52 F HA 0.437 4.963 4.527 -0.001 0.000 0.352 52 F C 0.661 176.418 175.800 -0.072 0.000 1.108 52 F CA -0.412 57.553 58.000 -0.059 0.000 1.162 52 F CB 1.276 40.235 39.000 -0.069 0.000 1.118 52 F HN 0.309 nan 8.300 nan 0.000 0.510 53 V N 0.056 119.941 119.914 -0.048 0.000 3.040 53 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 53 V C -0.522 175.200 176.094 -0.621 0.000 1.115 53 V CA -0.747 61.460 62.300 -0.155 0.000 0.998 53 V CB 1.742 33.582 31.823 0.027 0.000 1.042 53 V HN 0.753 nan 8.190 nan 0.000 0.433 54 T N -0.171 114.105 114.554 -0.463 0.000 2.906 54 T HA 0.819 5.168 4.350 -0.001 0.000 0.295 54 T C -1.144 173.533 174.700 -0.037 0.000 1.061 54 T CA -0.430 61.266 62.100 -0.673 0.000 1.000 54 T CB 1.766 70.447 68.868 -0.312 0.000 1.103 54 T HN 0.606 nan 8.240 nan 0.000 0.486 55 F N 1.654 121.664 119.950 0.101 0.000 2.450 55 F HA 0.549 5.075 4.527 -0.001 0.000 0.332 55 F C 1.144 176.968 175.800 0.039 0.000 1.093 55 F CA -2.360 55.713 58.000 0.123 0.000 1.003 55 F CB 1.256 40.396 39.000 0.232 0.000 1.151 55 F HN 0.545 nan 8.300 nan 0.000 0.474 56 L N 1.926 123.201 121.223 0.087 0.000 2.042 56 L HA -0.031 4.309 4.340 -0.001 0.000 0.210 56 L C 0.098 176.772 176.870 -0.327 0.000 1.076 56 L CA 1.955 56.661 54.840 -0.223 0.000 0.749 56 L CB -0.582 41.173 42.059 -0.506 0.000 0.893 56 L HN 0.331 nan 8.230 nan 0.000 0.432 57 F N 0.777 120.840 119.950 0.189 0.000 2.361 57 F HA 0.296 4.822 4.527 -0.001 0.000 0.364 57 F C 0.384 176.264 175.800 0.133 0.000 1.120 57 F CA -1.094 57.008 58.000 0.170 0.000 1.102 57 F CB 0.631 39.696 39.000 0.109 0.000 1.183 57 F HN 0.160 nan 8.300 nan 0.000 0.476 58 D N -0.159 120.404 120.400 0.272 0.000 2.650 58 D HA -0.009 4.631 4.640 -0.001 0.000 0.265 58 D C 1.102 177.445 176.300 0.072 0.000 1.339 58 D CA -0.039 54.042 54.000 0.136 0.000 0.816 58 D CB -0.836 40.056 40.800 0.152 0.000 1.091 58 D HN 0.637 nan 8.370 nan 0.000 0.483 59 H N -1.706 117.436 119.070 0.120 0.000 2.582 59 H HA 0.107 4.663 4.556 -0.001 0.000 0.269 59 H C -0.512 174.842 175.328 0.042 0.000 0.962 59 H CA 0.005 56.096 56.048 0.071 0.000 1.230 59 H CB 0.413 30.226 29.762 0.084 0.000 1.445 59 H HN 0.043 nan 8.280 nan 0.000 0.528 60 D N 1.941 122.153 120.400 -0.315 0.000 2.412 60 D HA 0.023 4.662 4.640 -0.001 0.000 0.224 60 D C 1.010 177.252 176.300 -0.097 0.000 1.093 60 D CA -0.267 53.645 54.000 -0.147 0.000 0.850 60 D CB 1.454 42.126 40.800 -0.214 0.000 1.046 60 D HN 0.133 nan 8.370 nan 0.000 0.507 61 E N 3.460 123.628 120.200 -0.053 0.000 2.153 61 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 61 E C 1.382 177.958 176.600 -0.040 0.000 0.988 61 E CA 0.851 57.216 56.400 -0.058 0.000 0.811 61 E CB 0.252 29.927 29.700 -0.042 0.000 0.746 61 E HN 0.555 nan 8.360 nan 0.000 0.466 62 M N -0.384 119.199 119.600 -0.027 0.000 2.254 62 M HA -0.012 4.467 4.480 -0.001 0.000 0.265 62 M C 2.255 178.550 176.300 -0.009 0.000 1.066 62 M CA 0.884 56.175 55.300 -0.015 0.000 1.123 62 M CB -1.129 31.463 32.600 -0.012 0.000 1.388 62 M HN 0.042 nan 8.290 nan 0.000 0.425 63 A N 0.487 123.295 122.820 -0.021 0.000 1.897 63 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 63 A C 2.296 179.914 177.584 0.057 0.000 1.181 63 A CA 1.054 53.085 52.037 -0.011 0.000 0.620 63 A CB -0.712 18.256 19.000 -0.052 0.000 0.821 63 A HN 0.409 nan 8.150 nan 0.000 0.443 64 I N -0.482 120.133 120.570 0.076 0.000 2.179 64 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 64 I C 2.581 178.809 176.117 0.185 0.000 1.088 64 I CA 1.829 63.246 61.300 0.195 0.000 1.357 64 I CB -0.235 37.718 38.000 -0.077 0.000 1.051 64 I HN 0.407 nan 8.210 nan 0.000 0.409 65 E N 1.155 121.393 120.200 0.063 0.000 2.058 65 E HA -0.313 4.036 4.350 -0.001 0.000 0.194 65 E C 2.104 178.748 176.600 0.074 0.000 0.997 65 E CA 1.767 58.201 56.400 0.058 0.000 0.801 65 E CB -0.290 29.422 29.700 0.020 0.000 0.746 65 E HN 0.472 nan 8.360 nan 0.000 0.450 66 Q N -0.701 119.129 119.800 0.050 0.000 2.124 66 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 66 Q C 2.078 178.092 176.000 0.023 0.000 0.977 66 Q CA 1.804 57.621 55.803 0.023 0.000 0.850 66 Q CB -0.566 28.170 28.738 -0.002 0.000 0.901 66 Q HN 0.391 nan 8.270 nan 0.000 0.429 67 G N 0.697 109.530 108.800 0.055 0.000 2.418 67 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 67 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 67 G C 1.374 176.348 174.900 0.122 0.000 1.158 67 G CA 0.818 45.904 45.100 -0.022 0.000 0.771 67 G HN 0.260 nan 8.290 nan 0.000 0.545 68 M N 0.572 120.339 119.600 0.277 0.000 2.213 68 M HA 0.033 4.513 4.480 -0.001 0.000 0.263 68 M C 2.341 178.688 176.300 0.078 0.000 1.062 68 M CA 1.025 56.446 55.300 0.201 0.000 1.105 68 M CB -0.767 31.945 32.600 0.186 0.000 1.385 68 M HN 0.225 nan 8.290 nan 0.000 0.417 69 K N -0.348 120.087 120.400 0.057 0.000 2.097 69 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 69 K C 2.116 178.717 176.600 0.001 0.000 1.050 69 K CA 1.282 57.588 56.287 0.030 0.000 0.938 69 K CB -0.387 32.127 32.500 0.023 0.000 0.718 69 K HN 0.434 nan 8.250 nan 0.000 0.442 70 G N 1.538 110.324 108.800 -0.024 0.000 2.408 70 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 70 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 70 G C 1.515 176.362 174.900 -0.088 0.000 1.150 70 G CA 0.372 45.439 45.100 -0.054 0.000 0.776 70 G HN 0.080 nan 8.290 nan 0.000 0.542 71 L N 0.786 121.914 121.223 -0.157 0.000 2.056 71 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 71 L C 3.080 179.851 176.870 -0.166 0.000 1.078 71 L CA 1.577 56.195 54.840 -0.370 0.000 0.749 71 L CB -0.454 41.126 42.059 -0.800 0.000 0.901 71 L HN 0.446 nan 8.230 nan 0.000 0.433 72 E N 0.567 120.766 120.200 -0.002 0.000 2.072 72 E HA -0.280 4.069 4.350 -0.001 0.000 0.191 72 E C 2.011 178.661 176.600 0.084 0.000 0.985 72 E CA 1.024 57.492 56.400 0.114 0.000 0.801 72 E CB -0.315 29.451 29.700 0.109 0.000 0.750 72 E HN 0.431 nan 8.360 nan 0.000 0.452 73 K N 1.466 121.890 120.400 0.041 0.000 2.097 73 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 73 K C 1.981 178.614 176.600 0.054 0.000 1.049 73 K CA 1.247 57.556 56.287 0.038 0.000 0.933 73 K CB -0.132 32.376 32.500 0.013 0.000 0.717 73 K HN 0.139 nan 8.250 nan 0.000 0.442 74 A N 0.246 123.097 122.820 0.052 0.000 2.238 74 A HA 0.064 4.383 4.320 -0.001 0.000 0.208 74 A C 1.783 179.466 177.584 0.165 0.000 1.177 74 A CA 0.577 52.673 52.037 0.100 0.000 0.804 74 A CB -0.154 18.885 19.000 0.065 0.000 0.823 74 A HN 0.305 nan 8.150 nan 0.000 0.482 75 S N 1.038 116.842 115.700 0.173 0.000 2.356 75 S HA -0.090 4.380 4.470 -0.001 0.000 0.223 75 S C -0.348 174.345 174.600 0.155 0.000 1.032 75 S CA 1.805 60.139 58.200 0.223 0.000 1.005 75 S CB -0.882 62.463 63.200 0.241 0.000 0.867 75 S HN 0.488 nan 8.310 nan 0.000 0.449 76 P HA -0.134 nan 4.420 nan 0.000 0.215 76 P C 1.202 178.580 177.300 0.130 0.000 1.157 76 P CA 0.999 64.164 63.100 0.108 0.000 0.868 76 P CB -0.081 31.679 31.700 0.100 0.000 0.788 77 Y N 0.296 120.621 120.300 0.040 0.000 2.181 77 Y HA -0.176 4.373 4.550 -0.000 0.000 0.288 77 Y C 2.096 178.022 175.900 0.043 0.000 1.146 77 Y CA 1.292 59.412 58.100 0.033 0.000 1.164 77 Y CB -1.099 37.376 38.460 0.024 0.000 0.982 77 Y HN -0.169 nan 8.280 nan 0.000 0.515 78 I N -0.245 120.320 120.570 -0.008 0.000 2.286 78 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 78 I C 2.482 178.556 176.117 -0.072 0.000 1.115 78 I CA 1.401 62.663 61.300 -0.064 0.000 1.392 78 I CB -0.382 37.697 38.000 0.131 0.000 1.065 78 I HN 0.151 nan 8.210 nan 0.000 0.418 79 R N 0.501 120.989 120.500 -0.020 0.000 2.092 79 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 79 R C 2.616 178.879 176.300 -0.062 0.000 1.119 79 R CA 1.744 57.827 56.100 -0.030 0.000 0.970 79 R CB -0.384 29.913 30.300 -0.004 0.000 0.864 79 R HN 0.465 nan 8.270 nan 0.000 0.440 80 S N 0.895 116.546 115.700 -0.081 0.000 2.382 80 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 80 S C 2.032 176.547 174.600 -0.142 0.000 1.027 80 S CA 0.918 59.064 58.200 -0.089 0.000 0.991 80 S CB -0.358 62.808 63.200 -0.055 0.000 0.823 80 S HN 0.229 nan 8.310 nan 0.000 0.469 81 L N 0.468 121.544 121.223 -0.244 0.000 2.072 81 L HA 0.050 4.389 4.340 -0.001 0.000 0.205 81 L C 2.721 179.521 176.870 -0.116 0.000 1.079 81 L CA 0.945 55.654 54.840 -0.218 0.000 0.752 81 L CB -0.604 41.272 42.059 -0.305 0.000 0.906 81 L HN 0.308 nan 8.230 nan 0.000 0.436 82 L N -0.264 120.902 121.223 -0.095 0.000 2.012 82 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 82 L C 2.686 179.525 176.870 -0.051 0.000 1.073 82 L CA 1.548 56.353 54.840 -0.059 0.000 0.748 82 L CB -1.123 40.907 42.059 -0.048 0.000 0.891 82 L HN 0.326 nan 8.230 nan 0.000 0.431 83 G N -0.142 108.625 108.800 -0.054 0.000 2.476 83 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 83 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 83 G C 1.658 176.535 174.900 -0.037 0.000 1.164 83 G CA 1.134 46.209 45.100 -0.042 0.000 0.768 83 G HN 0.334 nan 8.290 nan 0.000 0.560 84 K N 0.584 120.958 120.400 -0.044 0.000 2.057 84 K HA 0.093 4.412 4.320 -0.001 0.000 0.206 84 K C 2.761 179.343 176.600 -0.030 0.000 1.050 84 K CA 1.297 57.563 56.287 -0.034 0.000 0.935 84 K CB -0.327 32.150 32.500 -0.039 0.000 0.715 84 K HN 0.209 nan 8.250 nan 0.000 0.439 85 A N 0.851 123.650 122.820 -0.035 0.000 1.930 85 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 85 A C 1.997 179.568 177.584 -0.022 0.000 1.175 85 A CA 1.496 53.517 52.037 -0.027 0.000 0.627 85 A CB -0.283 18.700 19.000 -0.029 0.000 0.815 85 A HN 0.376 nan 8.150 nan 0.000 0.443 86 M N -2.273 117.312 119.600 -0.025 0.000 2.492 86 M HA 0.163 4.643 4.480 -0.001 0.000 0.255 86 M C 0.132 176.419 176.300 -0.020 0.000 1.139 86 M CA 0.109 55.396 55.300 -0.022 0.000 1.096 86 M CB 0.393 32.978 32.600 -0.025 0.000 1.360 86 M HN 0.297 nan 8.290 nan 0.000 0.480 87 R N 1.240 121.728 120.500 -0.021 0.000 3.416 87 R HA -0.146 4.194 4.340 -0.001 0.000 0.263 87 R C -0.989 175.299 176.300 -0.020 0.000 1.053 87 R CA 0.236 56.324 56.100 -0.019 0.000 0.705 87 R CB -2.565 27.726 30.300 -0.015 0.000 1.124 87 R HN 0.382 nan 8.270 nan 0.000 0.444 88 L N 0.332 121.540 121.223 -0.024 0.000 2.375 88 L HA 0.244 4.583 4.340 -0.001 0.000 0.271 88 L C 2.048 178.902 176.870 -0.026 0.000 1.107 88 L CA -0.461 54.363 54.840 -0.027 0.000 0.806 88 L CB 0.871 42.911 42.059 -0.033 0.000 1.146 88 L HN 0.161 nan 8.230 nan 0.000 0.447 89 R N 2.668 123.152 120.500 -0.026 0.000 2.075 89 R HA 0.018 4.357 4.340 -0.001 0.000 0.226 89 R C 0.160 176.441 176.300 -0.031 0.000 1.114 89 R CA 1.155 57.240 56.100 -0.025 0.000 0.972 89 R CB 0.070 30.356 30.300 -0.023 0.000 0.869 89 R HN 0.560 nan 8.270 nan 0.000 0.437 90 I N 1.727 122.274 120.570 -0.039 0.000 2.411 90 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 90 I C -1.262 174.820 176.117 -0.059 0.000 1.012 90 I CA -0.719 60.551 61.300 -0.051 0.000 1.119 90 I CB 1.897 39.861 38.000 -0.061 0.000 1.261 90 I HN -0.226 nan 8.210 nan 0.000 0.448 91 V N 9.831 129.711 119.914 -0.056 0.000 2.432 91 V HA 0.372 4.491 4.120 -0.001 0.000 0.271 91 V C -1.842 174.204 176.094 -0.080 0.000 1.046 91 V CA -1.286 60.978 62.300 -0.059 0.000 0.945 91 V CB 0.400 32.195 31.823 -0.047 0.000 0.992 91 V HN 0.680 nan 8.190 nan 0.000 0.471 92 P HA 0.075 nan 4.420 nan 0.000 0.268 92 P C -0.024 177.217 177.300 -0.098 0.000 1.208 92 P CA -0.177 62.847 63.100 -0.126 0.000 0.777 92 P CB 0.462 32.101 31.700 -0.101 0.000 0.875 93 E N 1.366 121.501 120.200 -0.108 0.000 2.404 93 E HA 0.188 4.538 4.350 -0.001 0.000 0.261 93 E C 0.315 176.908 176.600 -0.012 0.000 1.074 93 E CA 0.053 56.443 56.400 -0.016 0.000 0.917 93 E CB 0.328 30.082 29.700 0.090 0.000 0.965 93 E HN 0.384 nan 8.360 nan 0.000 0.433 94 I N -1.294 119.256 120.570 -0.034 0.000 2.608 94 I HA 0.566 4.735 4.170 -0.001 0.000 0.295 94 I C -0.391 175.631 176.117 -0.159 0.000 1.049 94 I CA -1.157 60.060 61.300 -0.139 0.000 1.063 94 I CB 1.992 39.851 38.000 -0.234 0.000 1.248 94 I HN 0.317 nan 8.210 nan 0.000 0.424 95 R N 4.038 124.378 120.500 -0.266 0.000 2.686 95 R HA 0.657 4.996 4.340 -0.001 0.000 0.286 95 R C -2.007 174.049 176.300 -0.406 0.000 0.969 95 R CA -0.677 55.299 56.100 -0.208 0.000 0.898 95 R CB 1.831 32.058 30.300 -0.121 0.000 1.183 95 R HN 0.495 nan 8.270 nan 0.000 0.456 96 F N 1.982 121.878 119.950 -0.089 0.000 2.443 96 F HA 0.544 5.071 4.527 -0.001 0.000 0.335 96 F C 0.166 175.867 175.800 -0.165 0.000 1.104 96 F CA -0.818 57.109 58.000 -0.121 0.000 1.013 96 F CB 1.725 40.712 39.000 -0.021 0.000 1.136 96 F HN 0.270 nan 8.300 nan 0.000 0.470 97 I N 3.322 123.802 120.570 -0.149 0.000 2.466 97 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 97 I C -1.200 174.891 176.117 -0.043 0.000 1.026 97 I CA -1.008 60.193 61.300 -0.164 0.000 1.078 97 I CB 1.735 39.453 38.000 -0.471 0.000 1.249 97 I HN 0.464 nan 8.210 nan 0.000 0.429 98 Y N 5.437 125.705 120.300 -0.054 0.000 2.436 98 Y HA 0.061 4.610 4.550 -0.001 0.000 0.336 98 Y C 0.478 176.397 175.900 0.032 0.000 1.049 98 Y CA -0.009 58.034 58.100 -0.095 0.000 1.294 98 Y CB 0.384 38.723 38.460 -0.202 0.000 1.179 98 Y HN 0.450 nan 8.280 nan 0.000 0.520 99 D N 5.677 126.018 120.400 -0.099 0.000 2.359 99 D HA 0.029 4.668 4.640 -0.001 0.000 0.250 99 D C -0.204 176.169 176.300 0.122 0.000 1.264 99 D CA 0.247 54.294 54.000 0.079 0.000 0.911 99 D CB 0.694 41.501 40.800 0.012 0.000 1.056 99 D HN 0.727 nan 8.370 nan 0.000 0.499 100 Q N 1.684 121.593 119.800 0.183 0.000 2.228 100 Q HA 0.120 4.459 4.340 -0.001 0.000 0.211 100 Q C 0.256 176.300 176.000 0.074 0.000 0.890 100 Q CA -0.248 55.651 55.803 0.161 0.000 0.953 100 Q CB 0.393 29.210 28.738 0.132 0.000 1.053 100 Q HN 0.305 nan 8.270 nan 0.000 0.471 101 S N 0.924 116.645 115.700 0.036 0.000 2.566 101 S HA 0.053 4.523 4.470 -0.001 0.000 0.280 101 S C 0.226 174.834 174.600 0.012 0.000 1.343 101 S CA -0.269 57.931 58.200 0.000 0.000 1.036 101 S CB 0.611 63.789 63.200 -0.037 0.000 0.866 101 S HN 0.415 nan 8.310 nan 0.000 0.526 102 L N 3.155 124.381 121.223 0.004 0.000 2.455 102 L HA 0.248 4.587 4.340 -0.001 0.000 0.272 102 L C -0.837 176.036 176.870 0.006 0.000 1.174 102 L CA -0.016 54.829 54.840 0.009 0.000 0.869 102 L CB 0.513 42.574 42.059 0.003 0.000 1.130 102 L HN 0.355 nan 8.230 nan 0.000 0.474 103 V N 5.123 125.046 119.914 0.014 0.000 2.588 103 V HA 0.289 4.409 4.120 -0.001 0.000 0.304 103 V C 0.204 176.306 176.094 0.013 0.000 1.042 103 V CA -0.656 61.651 62.300 0.012 0.000 0.877 103 V CB 1.938 33.772 31.823 0.018 0.000 0.996 103 V HN 0.757 nan 8.190 nan 0.000 0.425 104 E N 2.414 122.618 120.200 0.008 0.000 2.075 104 E HA 0.274 4.623 4.350 -0.001 0.000 0.193 104 E C 1.585 178.191 176.600 0.009 0.000 0.950 104 E CA 1.267 57.672 56.400 0.009 0.000 0.859 104 E CB 0.065 29.768 29.700 0.005 0.000 0.846 104 E HN 1.007 nan 8.360 nan 0.000 0.467 105 G N 2.187 110.990 108.800 0.006 0.000 5.353 105 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.283 105 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.283 105 G C 0.588 175.491 174.900 0.005 0.000 1.457 105 G CA 1.017 46.120 45.100 0.005 0.000 0.951 105 G HN 0.400 nan 8.290 nan 0.000 0.731 106 M N 0.000 119.605 119.600 0.008 0.000 2.572 106 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 106 M CA 0.000 55.304 55.300 0.007 0.000 0.988 106 M CB 0.000 32.605 32.600 0.008 0.000 1.302 106 M HN 0.000 nan 8.290 nan 0.000 0.411