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 3hds_1_C DATA FIRST_RESID -1 DATA SEQUENCE GRMIRILYLL VKPESMSHEQ FRKECVVHFQ MSAGMPGLHK YEVRLVAGNP DATA SEQUENCE TDTHVPYLDV GRIDAIGECW FASEEQYQVY MESDIRKAWF EHGKYFIGQL DATA SEQUENCE KPFVTEELV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.913 174.900 0.022 0.000 0.946 -1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 0 R N -0.046 120.471 120.500 0.028 0.000 2.343 0 R HA 0.449 4.789 4.340 0.000 0.000 0.320 0 R C -0.262 176.059 176.300 0.036 0.000 0.956 0 R CA -0.884 55.231 56.100 0.024 0.000 0.836 0 R CB 1.879 32.190 30.300 0.018 0.000 1.151 0 R HN 0.539 nan 8.270 nan 0.000 0.450 1 M N 3.621 123.242 119.600 0.035 0.000 2.239 1 M HA 0.195 4.675 4.480 0.000 0.000 0.348 1 M C -0.780 175.561 176.300 0.068 0.000 1.239 1 M CA 0.612 55.949 55.300 0.062 0.000 1.114 1 M CB 0.352 32.996 32.600 0.073 0.000 1.641 1 M HN 0.497 nan 8.290 nan 0.000 0.453 2 I N 5.482 126.127 120.570 0.125 0.000 2.404 2 I HA 0.465 4.635 4.170 0.000 0.000 0.293 2 I C -0.376 175.814 176.117 0.122 0.000 0.992 2 I CA -0.568 60.799 61.300 0.112 0.000 1.149 2 I CB 1.408 39.495 38.000 0.145 0.000 1.315 2 I HN 0.635 nan 8.210 nan 0.000 0.446 3 R N 6.718 127.202 120.500 -0.028 0.000 2.575 3 R HA 0.717 5.057 4.340 0.000 0.000 0.293 3 R C -1.307 174.916 176.300 -0.128 0.000 0.983 3 R CA -0.684 55.289 56.100 -0.211 0.000 0.887 3 R CB 2.490 32.512 30.300 -0.464 0.000 1.184 3 R HN 0.516 nan 8.270 nan 0.000 0.445 4 I N 4.004 124.519 120.570 -0.092 0.000 2.447 4 I HA 0.350 4.520 4.170 0.000 0.000 0.287 4 I C -0.869 175.086 176.117 -0.270 0.000 1.023 4 I CA -0.909 60.304 61.300 -0.145 0.000 1.083 4 I CB 1.947 39.935 38.000 -0.021 0.000 1.245 4 I HN 0.356 nan 8.210 nan 0.000 0.434 5 L N 6.938 127.981 121.223 -0.300 0.000 2.325 5 L HA 0.584 4.924 4.340 0.000 0.000 0.278 5 L C -1.565 175.144 176.870 -0.269 0.000 1.023 5 L CA -0.185 54.561 54.840 -0.156 0.000 0.811 5 L CB 1.310 43.366 42.059 -0.005 0.000 1.249 5 L HN 0.374 nan 8.230 nan 0.000 0.431 6 Y N 4.415 124.781 120.300 0.109 0.000 2.391 6 Y HA 0.500 5.051 4.550 0.001 0.000 0.341 6 Y C -0.649 175.283 175.900 0.054 0.000 0.965 6 Y CA -0.786 57.336 58.100 0.037 0.000 1.067 6 Y CB 1.698 40.175 38.460 0.028 0.000 1.199 6 Y HN 0.329 nan 8.280 nan 0.000 0.450 7 L N 5.115 126.423 121.223 0.142 0.000 2.276 7 L HA 0.500 4.840 4.340 0.000 0.000 0.286 7 L C -0.781 176.127 176.870 0.063 0.000 1.061 7 L CA -0.477 54.430 54.840 0.111 0.000 0.807 7 L CB 0.631 42.736 42.059 0.076 0.000 1.177 7 L HN 0.476 nan 8.230 nan 0.000 0.429 8 L N 4.538 125.805 121.223 0.072 0.000 2.333 8 L HA 0.609 4.949 4.340 0.000 0.000 0.280 8 L C -0.605 176.245 176.870 -0.033 0.000 1.004 8 L CA -0.785 54.070 54.840 0.024 0.000 0.820 8 L CB 2.138 44.272 42.059 0.124 0.000 1.247 8 L HN 0.262 nan 8.230 nan 0.000 0.416 9 V N 2.896 122.725 119.914 -0.142 0.000 2.417 9 V HA 0.315 4.435 4.120 0.000 0.000 0.291 9 V C 0.144 176.004 176.094 -0.391 0.000 1.024 9 V CA -0.936 61.218 62.300 -0.242 0.000 0.861 9 V CB 1.764 33.485 31.823 -0.170 0.000 0.985 9 V HN 0.780 nan 8.190 nan 0.000 0.436 10 K N 4.940 124.927 120.400 -0.688 0.000 2.219 10 K HA 0.425 4.745 4.320 0.000 0.000 0.258 10 K C -2.680 173.680 176.600 -0.400 0.000 1.008 10 K CA -1.370 54.456 56.287 -0.767 0.000 0.928 10 K CB 0.183 31.964 32.500 -1.198 0.000 0.983 10 K HN 0.318 nan 8.250 nan 0.000 0.484 11 P HA -0.044 nan 4.420 nan 0.000 0.268 11 P C -0.234 176.941 177.300 -0.208 0.000 1.205 11 P CA -0.098 62.874 63.100 -0.214 0.000 0.771 11 P CB 0.920 32.507 31.700 -0.189 0.000 0.858 12 E N 1.862 121.964 120.200 -0.163 0.000 2.160 12 E HA -0.238 4.112 4.350 0.000 0.000 0.195 12 E C 1.295 177.823 176.600 -0.120 0.000 0.991 12 E CA 2.171 58.487 56.400 -0.140 0.000 0.810 12 E CB -1.101 28.540 29.700 -0.099 0.000 0.742 12 E HN 0.350 nan 8.360 nan 0.000 0.466 13 S N -0.613 115.026 115.700 -0.101 0.000 2.561 13 S HA 0.019 4.489 4.470 0.000 0.000 0.225 13 S C 0.896 175.454 174.600 -0.071 0.000 0.977 13 S CA 0.147 58.306 58.200 -0.069 0.000 0.926 13 S CB -0.337 62.837 63.200 -0.045 0.000 0.769 13 S HN 0.383 nan 8.310 nan 0.000 0.533 14 M N 3.197 122.731 119.600 -0.110 0.000 2.238 14 M HA 0.402 4.882 4.480 0.000 0.000 0.350 14 M C 0.001 176.240 176.300 -0.102 0.000 1.138 14 M CA -0.492 54.755 55.300 -0.089 0.000 1.040 14 M CB 1.682 34.220 32.600 -0.104 0.000 1.639 14 M HN 0.321 nan 8.290 nan 0.000 0.451 15 S N 2.348 118.027 115.700 -0.036 0.000 2.584 15 S HA 0.070 4.540 4.470 0.000 0.000 0.270 15 S C 0.674 175.271 174.600 -0.004 0.000 1.346 15 S CA 0.021 58.206 58.200 -0.025 0.000 1.018 15 S CB 0.465 63.691 63.200 0.043 0.000 0.899 15 S HN 0.910 nan 8.310 nan 0.000 0.542 16 H N 0.613 119.720 119.070 0.061 0.000 2.352 16 H HA -0.082 4.474 4.556 0.000 0.000 0.299 16 H C 2.125 177.553 175.328 0.168 0.000 1.097 16 H CA 2.215 58.330 56.048 0.112 0.000 1.311 16 H CB -0.041 29.762 29.762 0.069 0.000 1.377 16 H HN 0.831 nan 8.280 nan 0.000 0.504 17 E N 0.486 120.822 120.200 0.227 0.000 2.107 17 E HA -0.182 4.168 4.350 0.000 0.000 0.191 17 E C 2.223 178.908 176.600 0.142 0.000 0.982 17 E CA 0.988 57.485 56.400 0.162 0.000 0.809 17 E CB 0.035 29.802 29.700 0.112 0.000 0.756 17 E HN 0.340 nan 8.360 nan 0.000 0.459 18 Q N -0.649 119.233 119.800 0.137 0.000 2.119 18 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 18 Q C 1.859 177.949 176.000 0.149 0.000 0.972 18 Q CA 1.619 57.495 55.803 0.122 0.000 0.847 18 Q CB -0.642 28.158 28.738 0.104 0.000 0.903 18 Q HN 0.422 nan 8.270 nan 0.000 0.433 19 F N 0.809 120.783 119.950 0.039 0.000 2.095 19 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 19 F C 2.315 178.179 175.800 0.107 0.000 1.104 19 F CA 2.041 60.090 58.000 0.081 0.000 1.232 19 F CB -0.339 38.696 39.000 0.057 0.000 0.987 19 F HN 0.079 nan 8.300 nan 0.000 0.475 20 R N 0.785 121.338 120.500 0.090 0.000 2.083 20 R HA -0.200 4.140 4.340 0.000 0.000 0.237 20 R C 2.325 178.579 176.300 -0.077 0.000 1.137 20 R CA 2.007 58.094 56.100 -0.022 0.000 0.951 20 R CB -0.332 30.020 30.300 0.087 0.000 0.851 20 R HN 0.269 nan 8.270 nan 0.000 0.434 21 K N 0.008 120.398 120.400 -0.017 0.000 2.044 21 K HA -0.162 4.158 4.320 0.000 0.000 0.210 21 K C 1.976 178.534 176.600 -0.070 0.000 1.049 21 K CA 1.544 57.823 56.287 -0.013 0.000 0.927 21 K CB -0.078 32.443 32.500 0.034 0.000 0.713 21 K HN 0.275 nan 8.250 nan 0.000 0.443 22 E N 0.444 120.558 120.200 -0.142 0.000 2.150 22 E HA -0.130 4.221 4.350 0.000 0.000 0.193 22 E C 2.205 178.404 176.600 -0.667 0.000 0.985 22 E CA 0.642 56.855 56.400 -0.313 0.000 0.814 22 E CB -0.485 29.003 29.700 -0.353 0.000 0.752 22 E HN 0.307 nan 8.360 nan 0.000 0.466 23 C N 0.491 119.439 119.300 -0.587 0.000 2.413 23 C HA -0.095 4.365 4.460 0.000 0.000 0.276 23 C C 2.869 177.848 174.990 -0.019 0.000 1.236 23 C CA 0.511 59.336 59.018 -0.322 0.000 1.735 23 C CB -0.933 26.668 27.740 -0.231 0.000 2.031 23 C HN 0.197 nan 8.230 nan 0.000 0.474 24 V N 0.529 120.429 119.914 -0.022 0.000 2.343 24 V HA -0.188 3.932 4.120 0.000 0.000 0.247 24 V C 2.420 178.598 176.094 0.139 0.000 1.051 24 V CA 2.014 64.367 62.300 0.089 0.000 1.036 24 V CB -0.703 31.144 31.823 0.041 0.000 0.654 24 V HN 0.461 nan 8.190 nan 0.000 0.451 25 V N -0.385 119.550 119.914 0.035 0.000 2.332 25 V HA -0.327 3.793 4.120 0.000 0.000 0.248 25 V C 2.405 178.524 176.094 0.042 0.000 1.055 25 V CA 2.550 64.841 62.300 -0.014 0.000 1.038 25 V CB -0.880 30.877 31.823 -0.111 0.000 0.651 25 V HN 0.637 nan 8.190 nan 0.000 0.450 26 H N -0.877 118.203 119.070 0.016 0.000 2.353 26 H HA -0.196 4.360 4.556 -0.000 0.000 0.300 26 H C 1.903 177.535 175.328 0.507 0.000 1.090 26 H CA 2.122 58.342 56.048 0.286 0.000 1.327 26 H CB -0.294 29.619 29.762 0.251 0.000 1.383 26 H HN 0.409 nan 8.280 nan 0.000 0.508 27 F N 1.105 121.295 119.950 0.399 0.000 2.102 27 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 27 F C 2.335 178.230 175.800 0.159 0.000 1.105 27 F CA 1.717 59.944 58.000 0.377 0.000 1.239 27 F CB -0.308 38.862 39.000 0.283 0.000 0.991 27 F HN 0.214 nan 8.300 nan 0.000 0.474 28 Q N -0.284 119.559 119.800 0.072 0.000 2.084 28 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 28 Q C 2.291 178.167 176.000 -0.207 0.000 0.978 28 Q CA 2.123 57.867 55.803 -0.098 0.000 0.844 28 Q CB -0.308 28.435 28.738 0.009 0.000 0.898 28 Q HN 0.483 nan 8.270 nan 0.000 0.426 29 M N 0.400 119.906 119.600 -0.157 0.000 2.202 29 M HA -0.157 4.323 4.480 0.000 0.000 0.262 29 M C 2.289 178.286 176.300 -0.505 0.000 1.063 29 M CA 1.495 56.655 55.300 -0.234 0.000 1.097 29 M CB -0.227 32.327 32.600 -0.076 0.000 1.382 29 M HN 0.209 nan 8.290 nan 0.000 0.413 30 S N 0.350 115.671 115.700 -0.632 0.000 2.515 30 S HA 0.137 4.608 4.470 0.000 0.000 0.231 30 S C 1.025 175.252 174.600 -0.621 0.000 0.987 30 S CA 0.162 57.792 58.200 -0.950 0.000 0.936 30 S CB -0.602 62.124 63.200 -0.790 0.000 0.766 30 S HN 0.362 nan 8.310 nan 0.000 0.528 31 A N 1.056 123.588 122.820 -0.481 0.000 2.546 31 A HA 0.486 4.806 4.320 0.000 0.000 0.243 31 A C 1.503 178.920 177.584 -0.278 0.000 1.063 31 A CA 0.236 52.061 52.037 -0.353 0.000 0.757 31 A CB -1.205 17.625 19.000 -0.284 0.000 0.991 31 A HN 1.650 nan 8.150 nan 0.000 0.503 32 G N 1.177 109.846 108.800 -0.218 0.000 2.179 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 32 G C 0.224 175.024 174.900 -0.167 0.000 1.010 32 G CA 0.687 45.690 45.100 -0.161 0.000 0.736 32 G HN 1.423 nan 8.290 nan 0.000 0.513 33 M N 1.165 120.630 119.600 -0.225 0.000 2.252 33 M HA 0.471 4.952 4.480 0.000 0.000 0.348 33 M C -1.823 174.450 176.300 -0.045 0.000 1.334 33 M CA -2.241 52.931 55.300 -0.213 0.000 1.071 33 M CB 0.181 32.567 32.600 -0.356 0.000 1.763 33 M HN -0.015 nan 8.290 nan 0.000 0.452 34 P HA 0.194 nan 4.420 nan 0.000 0.264 34 P C 0.554 177.970 177.300 0.194 0.000 1.193 34 P CA 1.162 64.295 63.100 0.055 0.000 0.763 34 P CB 0.433 32.143 31.700 0.016 0.000 0.810 35 G N 1.663 110.576 108.800 0.187 0.000 2.212 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.266 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.266 35 G C -0.171 174.940 174.900 0.351 0.000 0.978 35 G CA -0.076 45.194 45.100 0.284 0.000 0.632 35 G HN 0.570 nan 8.290 nan 0.000 0.537 36 L N 0.453 121.815 121.223 0.232 0.000 2.275 36 L HA 0.786 5.126 4.340 0.000 0.000 0.288 36 L C 1.261 178.174 176.870 0.070 0.000 1.046 36 L CA -0.310 54.578 54.840 0.081 0.000 0.805 36 L CB 1.288 43.369 42.059 0.037 0.000 1.193 36 L HN 0.271 nan 8.230 nan 0.000 0.426 37 H N 4.034 123.088 119.070 -0.027 0.000 2.384 37 H HA 0.244 4.801 4.556 0.000 0.000 0.300 37 H C 0.009 175.300 175.328 -0.061 0.000 1.057 37 H CA 1.391 57.435 56.048 -0.008 0.000 1.370 37 H CB 0.424 30.213 29.762 0.045 0.000 1.417 37 H HN 0.587 nan 8.280 nan 0.000 0.527 38 K N -0.837 119.531 120.400 -0.053 0.000 2.562 38 K HA 0.226 4.547 4.320 0.000 0.000 0.267 38 K C -2.264 174.496 176.600 0.265 0.000 0.938 38 K CA -0.982 55.215 56.287 -0.150 0.000 0.840 38 K CB 1.515 33.605 32.500 -0.683 0.000 1.390 38 K HN 0.070 nan 8.250 nan 0.000 0.428 39 Y N 1.574 121.959 120.300 0.143 0.000 2.442 39 Y HA 0.455 5.006 4.550 0.000 0.000 0.344 39 Y C -1.487 174.687 175.900 0.456 0.000 0.976 39 Y CA -0.669 57.659 58.100 0.380 0.000 1.040 39 Y CB 2.092 40.748 38.460 0.327 0.000 1.228 39 Y HN 0.748 nan 8.280 nan 0.000 0.451 40 E N 4.330 124.468 120.200 -0.104 0.000 2.272 40 E HA 0.672 5.022 4.350 0.000 0.000 0.269 40 E C -2.179 174.193 176.600 -0.381 0.000 0.877 40 E CA -0.893 55.435 56.400 -0.120 0.000 0.755 40 E CB 2.286 32.092 29.700 0.177 0.000 1.192 40 E HN 0.537 nan 8.360 nan 0.000 0.422 41 V N 4.656 124.439 119.914 -0.218 0.000 2.686 41 V HA 0.659 4.779 4.120 0.000 0.000 0.306 41 V C -1.509 174.568 176.094 -0.029 0.000 1.065 41 V CA -0.444 61.814 62.300 -0.071 0.000 0.894 41 V CB 1.773 33.656 31.823 0.101 0.000 1.004 41 V HN 0.737 nan 8.190 nan 0.000 0.424 42 R N 5.355 125.873 120.500 0.031 0.000 2.673 42 R HA 0.629 4.969 4.340 0.000 0.000 0.281 42 R C -1.224 175.126 176.300 0.084 0.000 0.991 42 R CA -0.812 55.307 56.100 0.033 0.000 0.896 42 R CB 2.320 32.640 30.300 0.033 0.000 1.201 42 R HN 0.649 nan 8.270 nan 0.000 0.457 43 L N 1.772 123.044 121.223 0.082 0.000 2.436 43 L HA 0.278 4.619 4.340 0.000 0.000 0.265 43 L C 0.033 176.967 176.870 0.107 0.000 1.168 43 L CA -0.731 54.187 54.840 0.131 0.000 0.815 43 L CB 0.863 42.997 42.059 0.124 0.000 1.109 43 L HN 0.272 nan 8.230 nan 0.000 0.462 44 V N 2.334 122.322 119.914 0.123 0.000 2.408 44 V HA 0.162 4.282 4.120 0.000 0.000 0.267 44 V C 0.876 177.007 176.094 0.062 0.000 1.047 44 V CA 0.311 62.662 62.300 0.086 0.000 0.937 44 V CB 0.830 32.706 31.823 0.087 0.000 0.999 44 V HN 0.999 nan 8.190 nan 0.000 0.472 45 A N 4.102 126.948 122.820 0.043 0.000 2.140 45 A HA 0.653 4.973 4.320 0.000 0.000 0.209 45 A C 1.051 178.643 177.584 0.014 0.000 1.181 45 A CA 0.700 52.752 52.037 0.024 0.000 0.824 45 A CB 0.321 19.333 19.000 0.020 0.000 0.879 45 A HN 0.951 nan 8.150 nan 0.000 0.480 46 G N -0.438 108.376 108.800 0.022 0.000 2.733 46 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 46 G HA3 0.482 4.442 3.960 0.000 0.000 0.297 46 G C -1.508 173.412 174.900 0.033 0.000 1.422 46 G CA -0.560 44.551 45.100 0.018 0.000 0.942 46 G HN 0.061 nan 8.290 nan 0.000 0.510 47 N N 2.350 121.069 118.700 0.032 0.000 2.841 47 N HA 0.252 4.992 4.740 0.000 0.000 0.257 47 N C -2.552 172.978 175.510 0.033 0.000 1.396 47 N CA -0.697 52.388 53.050 0.059 0.000 0.823 47 N CB 2.033 40.563 38.487 0.073 0.000 1.162 47 N HN 0.327 nan 8.380 nan 0.000 0.503 48 P HA 0.117 nan 4.420 nan 0.000 0.268 48 P C 0.843 178.118 177.300 -0.042 0.000 1.205 48 P CA -0.003 63.094 63.100 -0.005 0.000 0.771 48 P CB 0.869 32.578 31.700 0.016 0.000 0.858 49 T N -3.633 110.823 114.554 -0.163 0.000 3.044 49 T HA 0.007 4.357 4.350 0.000 0.000 0.260 49 T C 0.382 174.963 174.700 -0.199 0.000 1.019 49 T CA -0.305 61.553 62.100 -0.403 0.000 0.921 49 T CB -0.271 68.238 68.868 -0.598 0.000 1.053 49 T HN 0.449 nan 8.240 nan 0.000 0.533 50 D N 3.527 123.881 120.400 -0.076 0.000 2.801 50 D HA 0.063 4.704 4.640 0.000 0.000 0.232 50 D C 0.129 176.456 176.300 0.045 0.000 1.128 50 D CA -0.254 53.736 54.000 -0.017 0.000 1.003 50 D CB -0.122 40.672 40.800 -0.011 0.000 1.110 50 D HN 0.451 nan 8.370 nan 0.000 0.477 51 T N -2.552 112.048 114.554 0.077 0.000 2.913 51 T HA 0.077 4.427 4.350 0.000 0.000 0.287 51 T C 0.992 175.787 174.700 0.158 0.000 1.008 51 T CA -0.464 61.712 62.100 0.127 0.000 1.067 51 T CB 1.959 70.927 68.868 0.166 0.000 0.996 51 T HN 0.066 nan 8.240 nan 0.000 0.513 52 H N 0.733 119.820 119.070 0.029 0.000 2.428 52 H HA 0.191 4.746 4.556 -0.001 0.000 0.296 52 H C 1.076 176.417 175.328 0.022 0.000 1.062 52 H CA 1.386 57.446 56.048 0.019 0.000 1.350 52 H CB -0.133 29.637 29.762 0.013 0.000 1.403 52 H HN 0.623 nan 8.280 nan 0.000 0.533 53 V N -2.930 117.057 119.914 0.121 0.000 2.994 53 V HA 0.508 4.628 4.120 0.000 0.000 0.318 53 V C -2.475 173.660 176.094 0.067 0.000 1.085 53 V CA -2.848 59.487 62.300 0.059 0.000 0.998 53 V CB 1.869 33.724 31.823 0.053 0.000 1.063 53 V HN -0.122 nan 8.190 nan 0.000 0.447 54 P HA -0.006 nan 4.420 nan 0.000 0.261 54 P C -1.059 176.300 177.300 0.099 0.000 1.165 54 P CA 0.591 63.732 63.100 0.067 0.000 0.759 54 P CB -0.215 31.505 31.700 0.034 0.000 0.772 55 Y N 4.643 124.947 120.300 0.006 0.000 2.377 55 Y HA 0.298 4.848 4.550 -0.000 0.000 0.330 55 Y C -0.325 175.578 175.900 0.006 0.000 1.108 55 Y CA -0.511 57.594 58.100 0.008 0.000 1.308 55 Y CB 0.358 38.823 38.460 0.008 0.000 1.216 55 Y HN 0.218 nan 8.280 nan 0.000 0.518 56 L N 7.217 128.044 121.223 -0.659 0.000 2.262 56 L HA 0.316 4.656 4.340 0.000 0.000 0.288 56 L C -1.096 175.283 176.870 -0.819 0.000 1.035 56 L CA -0.317 54.200 54.840 -0.538 0.000 0.820 56 L CB 0.577 42.462 42.059 -0.290 0.000 1.204 56 L HN 0.714 nan 8.230 nan 0.000 0.424 57 D N 3.374 123.478 120.400 -0.493 0.000 2.316 57 D HA 0.222 4.862 4.640 0.000 0.000 0.245 57 D C 0.544 176.767 176.300 -0.128 0.000 1.171 57 D CA -0.137 53.708 54.000 -0.259 0.000 0.856 57 D CB 1.352 42.173 40.800 0.035 0.000 1.090 57 D HN 0.360 nan 8.370 nan 0.000 0.476 58 V N 1.830 121.690 119.914 -0.090 0.000 3.214 58 V HA 0.603 4.723 4.120 0.000 0.000 0.330 58 V C 1.005 177.096 176.094 -0.006 0.000 1.403 58 V CA 0.316 62.594 62.300 -0.037 0.000 1.143 58 V CB -0.487 31.323 31.823 -0.021 0.000 1.098 58 V HN 0.750 nan 8.190 nan 0.000 0.463 59 G N 1.234 110.041 108.800 0.012 0.000 2.698 59 G HA2 -0.276 3.685 3.960 0.000 0.000 0.233 59 G HA3 -0.276 3.685 3.960 0.000 0.000 0.233 59 G C -0.194 174.722 174.900 0.027 0.000 1.352 59 G CA 0.087 45.199 45.100 0.020 0.000 0.879 59 G HN 0.792 nan 8.290 nan 0.000 0.567 60 R N -0.020 120.489 120.500 0.015 0.000 2.216 60 R HA 0.463 4.804 4.340 0.000 0.000 0.332 60 R C -0.126 176.176 176.300 0.002 0.000 1.056 60 R CA -0.674 55.437 56.100 0.017 0.000 0.901 60 R CB 0.033 30.342 30.300 0.015 0.000 1.039 60 R HN 0.387 nan 8.270 nan 0.000 0.456 61 I N 4.276 124.858 120.570 0.021 0.000 2.377 61 I HA 0.134 4.304 4.170 0.000 0.000 0.293 61 I C 0.530 176.669 176.117 0.037 0.000 0.987 61 I CA -0.400 60.912 61.300 0.021 0.000 1.185 61 I CB 1.762 39.792 38.000 0.050 0.000 1.341 61 I HN 0.653 nan 8.210 nan 0.000 0.455 62 D N 4.085 124.493 120.400 0.014 0.000 2.338 62 D HA 0.279 4.919 4.640 0.000 0.000 0.208 62 D C 0.598 177.052 176.300 0.257 0.000 0.997 62 D CA 0.695 54.735 54.000 0.067 0.000 0.880 62 D CB 1.268 41.930 40.800 -0.231 0.000 0.980 62 D HN 0.618 nan 8.370 nan 0.000 0.509 63 A N 0.182 123.161 122.820 0.264 0.000 2.599 63 A HA 0.583 4.903 4.320 0.000 0.000 0.290 63 A C -1.776 175.930 177.584 0.204 0.000 1.101 63 A CA -0.575 51.635 52.037 0.287 0.000 0.674 63 A CB 1.477 20.731 19.000 0.423 0.000 1.277 63 A HN -0.063 nan 8.150 nan 0.000 0.419 64 I N 1.005 121.680 120.570 0.175 0.000 2.466 64 I HA 0.595 4.766 4.170 0.000 0.000 0.289 64 I C 0.550 176.767 176.117 0.166 0.000 1.026 64 I CA -0.302 61.097 61.300 0.165 0.000 1.078 64 I CB 0.997 39.075 38.000 0.130 0.000 1.249 64 I HN 0.866 nan 8.210 nan 0.000 0.429 65 G N 3.980 112.916 108.800 0.227 0.000 2.454 65 G HA2 0.693 4.653 3.960 0.000 0.000 0.329 65 G HA3 0.693 4.653 3.960 0.000 0.000 0.329 65 G C -1.238 173.857 174.900 0.325 0.000 1.177 65 G CA -0.354 44.891 45.100 0.241 0.000 0.951 65 G HN 0.609 nan 8.290 nan 0.000 0.485 66 E N -0.468 119.885 120.200 0.255 0.000 2.335 66 E HA 0.462 4.812 4.350 0.000 0.000 0.280 66 E C -1.463 175.367 176.600 0.382 0.000 0.918 66 E CA -0.654 55.866 56.400 0.199 0.000 0.765 66 E CB 1.945 31.570 29.700 -0.126 0.000 1.218 66 E HN 0.536 nan 8.360 nan 0.000 0.425 67 C N 4.197 123.681 119.300 0.307 0.000 2.417 67 C HA 0.555 5.016 4.460 0.000 0.000 0.324 67 C C -0.753 174.173 174.990 -0.107 0.000 1.240 67 C CA -0.618 58.567 59.018 0.278 0.000 1.632 67 C CB 0.338 28.244 27.740 0.278 0.000 2.241 67 C HN 0.615 nan 8.230 nan 0.000 0.499 68 W N 2.029 123.130 121.300 -0.332 0.000 2.573 68 W HA 0.605 5.265 4.660 -0.001 0.000 0.326 68 W C -1.198 174.966 176.519 -0.593 0.000 1.049 68 W CA -0.431 56.759 57.345 -0.259 0.000 1.220 68 W CB 1.485 30.977 29.460 0.052 0.000 1.373 68 W HN 0.530 nan 8.180 nan 0.000 0.507 69 F N 0.660 120.782 119.950 0.286 0.000 2.529 69 F HA 0.372 4.899 4.527 -0.000 0.000 0.320 69 F C 0.850 176.722 175.800 0.120 0.000 1.118 69 F CA -0.850 57.271 58.000 0.201 0.000 0.915 69 F CB 1.418 40.525 39.000 0.179 0.000 1.161 69 F HN 0.451 nan 8.300 nan 0.000 0.445 70 A N 1.647 124.597 122.820 0.217 0.000 2.119 70 A HA 0.300 4.620 4.320 0.000 0.000 0.216 70 A C 0.643 178.281 177.584 0.088 0.000 1.152 70 A CA 1.181 53.243 52.037 0.043 0.000 0.708 70 A CB -0.394 18.595 19.000 -0.018 0.000 0.805 70 A HN 0.768 nan 8.150 nan 0.000 0.460 71 S N -2.804 112.989 115.700 0.155 0.000 2.615 71 S HA 0.372 4.842 4.470 0.000 0.000 0.268 71 S C 0.039 174.725 174.600 0.142 0.000 1.146 71 S CA -0.125 58.145 58.200 0.118 0.000 0.818 71 S CB 0.511 63.766 63.200 0.091 0.000 1.111 71 S HN 0.133 nan 8.310 nan 0.000 0.465 72 E N 0.669 120.929 120.200 0.099 0.000 2.118 72 E HA -0.157 4.194 4.350 0.000 0.000 0.195 72 E C 1.369 178.046 176.600 0.128 0.000 0.992 72 E CA 1.808 58.270 56.400 0.102 0.000 0.804 72 E CB -0.168 29.570 29.700 0.063 0.000 0.741 72 E HN 0.707 nan 8.360 nan 0.000 0.458 73 E N 0.364 120.626 120.200 0.103 0.000 2.051 73 E HA -0.190 4.160 4.350 0.000 0.000 0.192 73 E C 2.107 178.775 176.600 0.112 0.000 0.991 73 E CA 0.968 57.422 56.400 0.090 0.000 0.799 73 E CB 0.010 29.752 29.700 0.071 0.000 0.748 73 E HN 0.134 nan 8.360 nan 0.000 0.449 74 Q N -0.481 119.409 119.800 0.151 0.000 2.124 74 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 74 Q C 2.100 178.235 176.000 0.224 0.000 0.977 74 Q CA 1.298 57.222 55.803 0.202 0.000 0.850 74 Q CB -0.610 28.280 28.738 0.253 0.000 0.901 74 Q HN 0.445 nan 8.270 nan 0.000 0.429 75 Y N 1.718 122.036 120.300 0.029 0.000 2.181 75 Y HA -0.268 4.282 4.550 0.001 0.000 0.288 75 Y C 2.560 178.444 175.900 -0.027 0.000 1.146 75 Y CA 2.192 60.166 58.100 -0.211 0.000 1.164 75 Y CB -0.160 38.058 38.460 -0.403 0.000 0.982 75 Y HN 0.208 nan 8.280 nan 0.000 0.515 76 Q N -0.571 119.227 119.800 -0.002 0.000 2.084 76 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 76 Q C 2.171 178.133 176.000 -0.064 0.000 0.978 76 Q CA 2.243 58.010 55.803 -0.060 0.000 0.844 76 Q CB -0.273 28.477 28.738 0.020 0.000 0.898 76 Q HN 0.414 nan 8.270 nan 0.000 0.426 77 V N 0.495 120.416 119.914 0.011 0.000 2.332 77 V HA -0.282 3.838 4.120 0.000 0.000 0.248 77 V C 2.043 178.154 176.094 0.029 0.000 1.055 77 V CA 2.137 64.452 62.300 0.026 0.000 1.038 77 V CB -0.857 31.006 31.823 0.067 0.000 0.651 77 V HN 0.530 nan 8.190 nan 0.000 0.450 78 Y N -0.156 120.093 120.300 -0.085 0.000 2.145 78 Y HA -0.265 4.285 4.550 0.001 0.000 0.286 78 Y C 2.503 178.281 175.900 -0.205 0.000 1.145 78 Y CA 1.924 59.978 58.100 -0.077 0.000 1.148 78 Y CB -0.168 38.323 38.460 0.052 0.000 0.981 78 Y HN 0.114 nan 8.280 nan 0.000 0.507 79 M N 0.378 119.805 119.600 -0.288 0.000 2.296 79 M HA -0.163 4.317 4.480 0.000 0.000 0.265 79 M C 1.772 177.896 176.300 -0.293 0.000 1.064 79 M CA 1.500 56.559 55.300 -0.402 0.000 1.109 79 M CB -1.009 31.346 32.600 -0.410 0.000 1.396 79 M HN 0.423 nan 8.290 nan 0.000 0.430 80 E N -0.319 119.763 120.200 -0.198 0.000 2.358 80 E HA -0.022 4.328 4.350 0.000 0.000 0.195 80 E C 0.633 177.143 176.600 -0.150 0.000 1.010 80 E CA -0.022 56.293 56.400 -0.142 0.000 0.856 80 E CB 0.145 29.792 29.700 -0.088 0.000 0.795 80 E HN 0.237 nan 8.360 nan 0.000 0.504 81 S N 0.952 116.540 115.700 -0.187 0.000 2.528 81 S HA -0.022 4.448 4.470 0.000 0.000 0.277 81 S C 0.619 175.120 174.600 -0.165 0.000 1.297 81 S CA -0.668 57.438 58.200 -0.157 0.000 1.052 81 S CB 0.788 63.895 63.200 -0.156 0.000 0.917 81 S HN -0.008 nan 8.310 nan 0.000 0.492 82 D N 3.844 124.178 120.400 -0.111 0.000 2.144 82 D HA -0.094 4.546 4.640 0.000 0.000 0.199 82 D C 1.633 177.886 176.300 -0.078 0.000 0.984 82 D CA 0.943 54.889 54.000 -0.089 0.000 0.834 82 D CB -0.153 40.611 40.800 -0.060 0.000 0.955 82 D HN 0.606 nan 8.370 nan 0.000 0.465 83 I N 0.921 121.441 120.570 -0.083 0.000 2.394 83 I HA -0.161 4.009 4.170 0.000 0.000 0.251 83 I C 2.230 178.316 176.117 -0.051 0.000 1.136 83 I CA 0.942 62.202 61.300 -0.067 0.000 1.425 83 I CB -0.092 37.852 38.000 -0.094 0.000 1.079 83 I HN -0.158 nan 8.210 nan 0.000 0.425 84 R N 0.664 121.083 120.500 -0.135 0.000 2.081 84 R HA -0.205 4.135 4.340 0.000 0.000 0.235 84 R C 2.229 178.429 176.300 -0.167 0.000 1.131 84 R CA 1.650 57.649 56.100 -0.168 0.000 0.960 84 R CB -0.168 29.814 30.300 -0.529 0.000 0.856 84 R HN 0.342 nan 8.270 nan 0.000 0.436 85 K N -0.231 120.040 120.400 -0.215 0.000 2.057 85 K HA -0.097 4.223 4.320 0.000 0.000 0.207 85 K C 2.078 178.709 176.600 0.052 0.000 1.049 85 K CA 1.465 57.660 56.287 -0.152 0.000 0.931 85 K CB -0.134 32.287 32.500 -0.131 0.000 0.714 85 K HN 0.205 nan 8.250 nan 0.000 0.440 86 A N 0.539 123.407 122.820 0.081 0.000 1.930 86 A HA -0.176 4.144 4.320 0.000 0.000 0.217 86 A C 1.866 179.630 177.584 0.300 0.000 1.175 86 A CA 1.060 53.185 52.037 0.148 0.000 0.627 86 A CB -0.756 18.301 19.000 0.095 0.000 0.815 86 A HN 0.547 nan 8.150 nan 0.000 0.443 87 W N 0.039 121.408 121.300 0.115 0.000 2.358 87 W HA -0.149 4.511 4.660 -0.000 0.000 0.303 87 W C 1.566 178.380 176.519 0.492 0.000 1.208 87 W CA 1.526 59.006 57.345 0.224 0.000 1.274 87 W CB -0.629 28.889 29.460 0.097 0.000 1.138 87 W HN 0.304 nan 8.180 nan 0.000 0.515 88 F N 1.234 121.288 119.950 0.172 0.000 2.216 88 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 88 F C 2.377 178.205 175.800 0.046 0.000 1.085 88 F CA 1.567 59.576 58.000 0.016 0.000 1.326 88 F CB -1.101 37.897 39.000 -0.004 0.000 1.027 88 F HN -0.106 nan 8.300 nan 0.000 0.497 89 E N -0.895 119.480 120.200 0.291 0.000 2.077 89 E HA -0.232 4.118 4.350 0.000 0.000 0.193 89 E C 2.278 179.016 176.600 0.230 0.000 0.989 89 E CA 1.065 57.586 56.400 0.202 0.000 0.800 89 E CB -0.840 28.960 29.700 0.167 0.000 0.746 89 E HN 0.536 nan 8.360 nan 0.000 0.452 90 H N 0.394 119.610 119.070 0.243 0.000 2.387 90 H HA -0.089 4.467 4.556 0.000 0.000 0.299 90 H C 1.995 177.533 175.328 0.350 0.000 1.099 90 H CA 1.587 57.829 56.048 0.322 0.000 1.315 90 H CB -0.040 29.951 29.762 0.381 0.000 1.380 90 H HN 0.194 nan 8.280 nan 0.000 0.513 91 G N 0.926 109.747 108.800 0.034 0.000 2.469 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 91 G C 1.844 176.524 174.900 -0.366 0.000 1.150 91 G CA 0.788 45.660 45.100 -0.379 0.000 0.763 91 G HN 0.381 nan 8.290 nan 0.000 0.561 92 K N -0.892 119.424 120.400 -0.140 0.000 2.209 92 K HA -0.091 4.230 4.320 0.000 0.000 0.204 92 K C 2.148 178.730 176.600 -0.031 0.000 1.048 92 K CA 1.085 57.318 56.287 -0.090 0.000 0.940 92 K CB -0.240 32.261 32.500 0.002 0.000 0.729 92 K HN 0.459 nan 8.250 nan 0.000 0.451 93 Y N 0.683 120.926 120.300 -0.094 0.000 2.220 93 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 93 Y C 1.556 177.452 175.900 -0.006 0.000 1.129 93 Y CA 1.162 59.242 58.100 -0.033 0.000 1.161 93 Y CB -0.030 38.439 38.460 0.015 0.000 0.997 93 Y HN 0.094 nan 8.280 nan 0.000 0.522 94 F N -1.124 118.571 119.950 -0.425 0.000 2.682 94 F HA 0.461 4.988 4.527 0.000 0.000 0.308 94 F C -0.547 175.178 175.800 -0.126 0.000 1.093 94 F CA -0.637 57.128 58.000 -0.392 0.000 1.244 94 F CB -0.159 38.621 39.000 -0.367 0.000 1.052 94 F HN -0.233 nan 8.300 nan 0.000 0.573 95 I N 1.594 121.722 120.570 -0.737 0.000 2.355 95 I HA 0.396 4.566 4.170 0.000 0.000 0.288 95 I C 1.212 177.118 176.117 -0.352 0.000 0.999 95 I CA -0.723 60.222 61.300 -0.591 0.000 1.163 95 I CB 1.671 39.216 38.000 -0.758 0.000 1.316 95 I HN 0.229 nan 8.210 nan 0.000 0.454 96 G N 5.002 113.635 108.800 -0.278 0.000 2.453 96 G HA2 0.072 4.032 3.960 0.000 0.000 0.215 96 G HA3 0.072 4.032 3.960 0.000 0.000 0.215 96 G C 0.450 175.243 174.900 -0.180 0.000 1.147 96 G CA 0.466 45.440 45.100 -0.211 0.000 0.802 96 G HN 0.599 nan 8.290 nan 0.000 0.535 97 Q N -0.439 119.249 119.800 -0.186 0.000 2.391 97 Q HA 0.554 4.894 4.340 0.000 0.000 0.279 97 Q C -1.551 174.362 176.000 -0.145 0.000 1.028 97 Q CA -0.959 54.756 55.803 -0.146 0.000 0.836 97 Q CB 2.930 31.597 28.738 -0.119 0.000 1.414 97 Q HN 0.164 nan 8.270 nan 0.000 0.397 98 L N -0.997 120.153 121.223 -0.122 0.000 2.479 98 L HA 0.792 5.133 4.340 0.000 0.000 0.255 98 L C -1.563 175.253 176.870 -0.090 0.000 1.026 98 L CA -1.034 53.750 54.840 -0.094 0.000 0.842 98 L CB 1.446 43.447 42.059 -0.097 0.000 1.444 98 L HN 0.579 nan 8.230 nan 0.000 0.409 99 K N 2.218 122.552 120.400 -0.110 0.000 2.483 99 K HA 0.775 5.095 4.320 0.000 0.000 0.256 99 K C -2.881 173.486 176.600 -0.388 0.000 0.961 99 K CA -1.587 54.537 56.287 -0.271 0.000 0.873 99 K CB 1.816 34.098 32.500 -0.363 0.000 1.107 99 K HN 0.485 nan 8.250 nan 0.000 0.432 100 P HA 0.345 nan 4.420 nan 0.000 0.288 100 P C -1.192 175.730 177.300 -0.631 0.000 1.267 100 P CA -0.363 62.444 63.100 -0.489 0.000 0.815 100 P CB 0.540 32.113 31.700 -0.212 0.000 0.989 101 F N 0.976 120.759 119.950 -0.279 0.000 2.460 101 F HA 0.292 4.820 4.527 0.002 0.000 0.341 101 F C 0.037 175.709 175.800 -0.214 0.000 1.130 101 F CA -1.061 56.824 58.000 -0.191 0.000 0.962 101 F CB 1.279 40.186 39.000 -0.155 0.000 1.171 101 F HN -0.060 nan 8.300 nan 0.000 0.436 102 V N 3.011 122.930 119.914 0.008 0.000 2.455 102 V HA 0.330 4.450 4.120 0.000 0.000 0.273 102 V C 0.414 176.493 176.094 -0.026 0.000 1.045 102 V CA -0.391 61.886 62.300 -0.039 0.000 0.976 102 V CB 0.927 32.718 31.823 -0.054 0.000 0.993 102 V HN 0.885 nan 8.190 nan 0.000 0.475 103 T N 1.829 116.347 114.554 -0.060 0.000 2.944 103 T HA 0.667 5.017 4.350 0.000 0.000 0.284 103 T C -0.545 174.117 174.700 -0.063 0.000 1.010 103 T CA -0.791 61.267 62.100 -0.070 0.000 1.025 103 T CB 2.234 71.039 68.868 -0.105 0.000 1.079 103 T HN 0.725 nan 8.240 nan 0.000 0.516 104 E N 0.555 120.721 120.200 -0.056 0.000 2.234 104 E HA 0.284 4.634 4.350 0.000 0.000 0.266 104 E C -0.780 175.798 176.600 -0.038 0.000 0.877 104 E CA -0.746 55.629 56.400 -0.042 0.000 0.758 104 E CB 1.243 30.922 29.700 -0.034 0.000 1.170 104 E HN 0.567 nan 8.360 nan 0.000 0.415 105 E N 3.888 124.073 120.200 -0.026 0.000 2.373 105 E HA 0.103 4.453 4.350 0.000 0.000 0.267 105 E C 0.525 177.117 176.600 -0.013 0.000 1.032 105 E CA 0.088 56.479 56.400 -0.015 0.000 0.889 105 E CB 1.238 30.938 29.700 -0.000 0.000 0.984 105 E HN 0.605 nan 8.360 nan 0.000 0.425 106 L N 0.992 122.209 121.223 -0.011 0.000 2.642 106 L HA 0.124 4.464 4.340 0.000 0.000 0.233 106 L C 0.654 177.521 176.870 -0.004 0.000 1.077 106 L CA 0.042 54.875 54.840 -0.010 0.000 0.879 106 L CB 0.474 42.525 42.059 -0.015 0.000 1.151 106 L HN 0.316 nan 8.230 nan 0.000 0.495 107 V N 0.000 119.914 119.914 0.001 0.000 2.409 107 V HA 0.000 4.120 4.120 0.000 0.000 0.244 107 V CA 0.000 62.303 62.300 0.005 0.000 1.235 107 V CB 0.000 31.826 31.823 0.005 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556