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 3hm0_1_D DATA FIRST_RESID 13 DATA SEQUENCE NAFHDFQARV YVADTDFSGV VYHARYLEFF ERGRSEFLRD TGFXXXXXXX DATA SEQUENCE XXXXEKLFFV VRHMEINFSR PAQIDNLLTI KTRISRLQGA RFFMEQYILH DATA SEQUENCE GESMLVTAKV EIALINEEGK PRRLP 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.504 175.510 -0.011 0.000 1.280 13 N CA 0.000 53.077 53.050 0.045 0.000 0.885 13 N CB 0.000 38.499 38.487 0.019 0.000 1.341 14 A N 0.050 122.866 122.820 -0.006 0.000 2.280 14 A HA 0.546 4.866 4.320 -0.000 0.000 0.268 14 A C -0.138 177.456 177.584 0.016 0.000 1.111 14 A CA -0.131 51.894 52.037 -0.020 0.000 0.814 14 A CB -0.037 18.968 19.000 0.007 0.000 1.093 14 A HN 0.189 nan 8.150 nan 0.000 0.498 15 F N 0.113 120.146 119.950 0.139 0.000 2.518 15 F HA 0.233 4.760 4.527 -0.001 0.000 0.359 15 F C 0.813 176.721 175.800 0.180 0.000 1.118 15 F CA 1.126 59.263 58.000 0.228 0.000 1.287 15 F CB 0.355 39.462 39.000 0.178 0.000 1.132 15 F HN 0.485 nan 8.300 nan 0.000 0.587 16 H N 0.893 120.231 119.070 0.445 0.000 2.487 16 H HA 0.316 4.872 4.556 -0.000 0.000 0.333 16 H C -0.787 174.744 175.328 0.337 0.000 1.114 16 H CA -0.449 55.794 56.048 0.326 0.000 1.310 16 H CB 0.715 30.660 29.762 0.305 0.000 1.462 16 H HN 0.424 nan 8.280 nan 0.000 0.516 17 D N 1.317 121.921 120.400 0.340 0.000 2.198 17 D HA 0.393 5.032 4.640 -0.000 0.000 0.247 17 D C -1.090 175.445 176.300 0.392 0.000 1.010 17 D CA -0.224 53.951 54.000 0.292 0.000 0.880 17 D CB 1.249 42.150 40.800 0.169 0.000 1.209 17 D HN 0.244 nan 8.370 nan 0.000 0.451 18 F N 0.884 120.923 119.950 0.149 0.000 2.635 18 F HA 0.264 4.791 4.527 -0.000 0.000 0.314 18 F C -1.468 174.388 175.800 0.093 0.000 1.119 18 F CA -0.570 57.507 58.000 0.129 0.000 1.000 18 F CB 1.439 40.535 39.000 0.160 0.000 1.278 18 F HN 0.161 nan 8.300 nan 0.000 0.446 19 Q N 3.910 123.305 119.800 -0.675 0.000 2.274 19 Q HA 0.858 5.198 4.340 -0.000 0.000 0.260 19 Q C -1.249 174.443 176.000 -0.513 0.000 0.974 19 Q CA -1.238 54.301 55.803 -0.440 0.000 0.876 19 Q CB 2.394 30.951 28.738 -0.302 0.000 1.297 19 Q HN 0.742 nan 8.270 nan 0.000 0.446 20 A N 2.094 124.768 122.820 -0.244 0.000 2.455 20 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 20 A C -1.135 176.351 177.584 -0.163 0.000 1.040 20 A CA -0.731 51.245 52.037 -0.101 0.000 0.697 20 A CB 1.533 20.583 19.000 0.083 0.000 1.265 20 A HN 0.701 nan 8.150 nan 0.000 0.407 21 R N 1.403 121.859 120.500 -0.074 0.000 2.410 21 R HA 0.577 4.916 4.340 -0.000 0.000 0.288 21 R C -0.986 175.162 176.300 -0.253 0.000 1.051 21 R CA -0.133 55.819 56.100 -0.245 0.000 1.021 21 R CB 0.990 31.066 30.300 -0.373 0.000 1.032 21 R HN 0.479 nan 8.270 nan 0.000 0.481 22 V N 5.805 125.531 119.914 -0.314 0.000 2.461 22 V HA 0.271 4.390 4.120 -0.000 0.000 0.275 22 V C -0.457 175.471 176.094 -0.275 0.000 1.047 22 V CA -0.043 62.172 62.300 -0.142 0.000 0.955 22 V CB 0.301 32.044 31.823 -0.133 0.000 0.988 22 V HN 0.666 nan 8.190 nan 0.000 0.471 23 Y N 2.191 122.535 120.300 0.073 0.000 2.699 23 Y HA 0.416 4.965 4.550 -0.000 0.000 0.326 23 Y C 1.260 177.178 175.900 0.030 0.000 1.141 23 Y CA -0.770 57.354 58.100 0.041 0.000 1.246 23 Y CB 1.079 39.565 38.460 0.043 0.000 1.426 23 Y HN 0.241 nan 8.280 nan 0.000 0.559 24 V N 0.242 120.280 119.914 0.207 0.000 2.407 24 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 24 V C 2.104 178.250 176.094 0.086 0.000 1.055 24 V CA 2.236 64.600 62.300 0.107 0.000 1.049 24 V CB -1.354 30.516 31.823 0.078 0.000 0.662 24 V HN 0.928 nan 8.190 nan 0.000 0.455 25 A N -0.337 122.539 122.820 0.092 0.000 2.076 25 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 25 A C 1.866 179.474 177.584 0.041 0.000 1.160 25 A CA 1.902 53.964 52.037 0.042 0.000 0.653 25 A CB -0.469 18.541 19.000 0.017 0.000 0.801 25 A HN 0.581 nan 8.150 nan 0.000 0.455 26 D N -0.382 120.071 120.400 0.088 0.000 2.349 26 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 26 D C 0.888 177.230 176.300 0.069 0.000 1.016 26 D CA 1.125 55.172 54.000 0.077 0.000 0.870 26 D CB 0.054 40.958 40.800 0.173 0.000 0.917 26 D HN 0.611 nan 8.370 nan 0.000 0.524 27 T N -0.831 113.764 114.554 0.068 0.000 2.952 27 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 27 T C -0.270 174.488 174.700 0.097 0.000 1.024 27 T CA -0.900 61.247 62.100 0.077 0.000 1.029 27 T CB 2.625 71.527 68.868 0.057 0.000 1.094 27 T HN -0.109 nan 8.240 nan 0.000 0.515 28 D N -0.549 119.936 120.400 0.143 0.000 2.654 28 D HA 0.291 4.930 4.640 -0.000 0.000 0.255 28 D C 1.038 177.475 176.300 0.228 0.000 1.101 28 D CA -1.442 52.680 54.000 0.204 0.000 1.116 28 D CB 0.189 41.200 40.800 0.352 0.000 1.348 28 D HN 0.574 nan 8.370 nan 0.000 0.609 29 F N -0.473 119.488 119.950 0.019 0.000 2.307 29 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 29 F C 1.615 177.429 175.800 0.024 0.000 1.076 29 F CA 0.939 58.947 58.000 0.014 0.000 1.383 29 F CB -0.421 38.582 39.000 0.005 0.000 1.055 29 F HN 0.208 nan 8.300 nan 0.000 0.526 30 S N -0.412 114.960 115.700 -0.547 0.000 2.650 30 S HA 0.413 4.883 4.470 -0.000 0.000 0.219 30 S C 1.648 176.131 174.600 -0.194 0.000 0.960 30 S CA 0.224 58.110 58.200 -0.524 0.000 0.925 30 S CB -0.321 62.569 63.200 -0.517 0.000 0.775 30 S HN 0.990 nan 8.310 nan 0.000 0.525 31 G N 0.271 109.018 108.800 -0.088 0.000 2.258 31 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.233 31 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.233 31 G C 0.251 175.148 174.900 -0.006 0.000 1.006 31 G CA 0.208 45.287 45.100 -0.036 0.000 0.620 31 G HN 1.511 nan 8.290 nan 0.000 0.511 32 V N -1.417 118.502 119.914 0.009 0.000 3.267 32 V HA 0.884 5.003 4.120 -0.000 0.000 0.317 32 V C 1.202 177.335 176.094 0.066 0.000 1.131 32 V CA -0.938 61.386 62.300 0.040 0.000 1.031 32 V CB 1.475 33.334 31.823 0.060 0.000 1.159 32 V HN 0.575 nan 8.190 nan 0.000 0.454 33 V N 1.353 121.302 119.914 0.059 0.000 2.655 33 V HA 0.082 4.202 4.120 -0.000 0.000 0.300 33 V C 0.046 176.156 176.094 0.026 0.000 1.044 33 V CA 0.067 62.359 62.300 -0.013 0.000 1.095 33 V CB 0.197 31.900 31.823 -0.199 0.000 0.952 33 V HN 0.816 nan 8.190 nan 0.000 0.485 34 Y N 6.034 126.290 120.300 -0.074 0.000 2.610 34 Y HA 0.012 4.561 4.550 -0.001 0.000 0.332 34 Y C 1.892 177.762 175.900 -0.050 0.000 1.201 34 Y CA -0.250 57.838 58.100 -0.020 0.000 1.465 34 Y CB 0.403 38.839 38.460 -0.040 0.000 1.283 34 Y HN 0.831 nan 8.280 nan 0.000 0.563 35 H N 3.954 122.624 119.070 -0.667 0.000 2.387 35 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 35 H C 1.643 176.863 175.328 -0.180 0.000 1.090 35 H CA 1.477 57.294 56.048 -0.385 0.000 1.332 35 H CB -0.816 28.493 29.762 -0.755 0.000 1.386 35 H HN 0.683 nan 8.280 nan 0.000 0.516 36 A N 2.147 124.256 122.820 -1.184 0.000 1.972 36 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 36 A C 2.503 180.009 177.584 -0.130 0.000 1.169 36 A CA 0.883 52.614 52.037 -0.509 0.000 0.635 36 A CB -0.343 18.421 19.000 -0.393 0.000 0.810 36 A HN 0.264 nan 8.150 nan 0.000 0.446 37 R N -1.227 119.191 120.500 -0.136 0.000 2.152 37 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 37 R C 1.688 177.878 176.300 -0.184 0.000 1.117 37 R CA 1.283 57.279 56.100 -0.173 0.000 0.981 37 R CB -0.834 29.362 30.300 -0.174 0.000 0.870 37 R HN 0.710 nan 8.270 nan 0.000 0.451 38 Y N 0.856 121.237 120.300 0.135 0.000 2.256 38 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 38 Y C 2.176 178.135 175.900 0.098 0.000 1.155 38 Y CA 0.786 58.992 58.100 0.176 0.000 1.203 38 Y CB -0.515 38.060 38.460 0.193 0.000 0.980 38 Y HN -0.087 nan 8.280 nan 0.000 0.530 39 L N -0.029 121.377 121.223 0.305 0.000 2.191 39 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 39 L C 2.109 179.083 176.870 0.172 0.000 1.103 39 L CA 1.536 56.562 54.840 0.311 0.000 0.769 39 L CB -0.713 41.469 42.059 0.205 0.000 0.908 39 L HN 0.255 nan 8.230 nan 0.000 0.438 40 E N -1.183 119.011 120.200 -0.009 0.000 2.106 40 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 40 E C 2.159 178.722 176.600 -0.062 0.000 0.984 40 E CA 1.031 57.361 56.400 -0.116 0.000 0.806 40 E CB -0.169 29.340 29.700 -0.318 0.000 0.750 40 E HN 0.367 nan 8.360 nan 0.000 0.458 41 F N 0.139 120.125 119.950 0.061 0.000 2.163 41 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 41 F C 2.049 177.902 175.800 0.089 0.000 1.094 41 F CA 0.774 58.800 58.000 0.042 0.000 1.290 41 F CB -0.643 38.324 39.000 -0.055 0.000 1.017 41 F HN -0.041 nan 8.300 nan 0.000 0.483 42 F N 0.684 120.817 119.950 0.305 0.000 2.171 42 F HA -0.184 4.343 4.527 -0.001 0.000 0.300 42 F C 2.536 178.406 175.800 0.117 0.000 1.090 42 F CA 1.545 59.653 58.000 0.180 0.000 1.293 42 F CB -1.105 37.959 39.000 0.107 0.000 1.013 42 F HN 0.112 nan 8.300 nan 0.000 0.486 43 E N 0.418 120.786 120.200 0.280 0.000 2.110 43 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 43 E C 2.325 178.999 176.600 0.122 0.000 0.988 43 E CA 1.096 57.587 56.400 0.152 0.000 0.804 43 E CB -0.024 29.738 29.700 0.103 0.000 0.745 43 E HN 0.317 nan 8.360 nan 0.000 0.458 44 R N -0.024 120.571 120.500 0.158 0.000 2.083 44 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 44 R C 2.555 178.873 176.300 0.032 0.000 1.137 44 R CA 1.468 57.634 56.100 0.110 0.000 0.951 44 R CB -0.709 29.765 30.300 0.290 0.000 0.851 44 R HN 0.326 nan 8.270 nan 0.000 0.434 45 G N 0.823 109.745 108.800 0.203 0.000 2.476 45 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 45 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 45 G C 1.311 176.302 174.900 0.153 0.000 1.164 45 G CA 0.846 46.080 45.100 0.223 0.000 0.768 45 G HN 0.270 nan 8.290 nan 0.000 0.560 46 R N 0.268 120.835 120.500 0.112 0.000 2.096 46 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 46 R C 2.940 179.258 176.300 0.030 0.000 1.127 46 R CA 1.473 57.595 56.100 0.037 0.000 0.968 46 R CB -0.327 29.962 30.300 -0.019 0.000 0.861 46 R HN 0.336 nan 8.270 nan 0.000 0.440 47 S N 0.593 116.290 115.700 -0.006 0.000 2.395 47 S HA -0.049 4.420 4.470 -0.000 0.000 0.225 47 S C 1.637 176.193 174.600 -0.075 0.000 1.027 47 S CA 0.798 58.976 58.200 -0.036 0.000 0.965 47 S CB 0.056 63.233 63.200 -0.038 0.000 0.812 47 S HN 0.273 nan 8.310 nan 0.000 0.482 48 E N 0.882 120.980 120.200 -0.170 0.000 2.107 48 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 48 E C 1.656 178.220 176.600 -0.060 0.000 0.982 48 E CA 0.455 56.715 56.400 -0.234 0.000 0.809 48 E CB -0.415 28.902 29.700 -0.639 0.000 0.756 48 E HN 0.546 nan 8.360 nan 0.000 0.459 49 F N 1.478 121.343 119.950 -0.142 0.000 2.043 49 F HA -0.287 4.239 4.527 -0.000 0.000 0.297 49 F C 2.199 177.849 175.800 -0.250 0.000 1.121 49 F CA 1.276 59.130 58.000 -0.242 0.000 1.199 49 F CB -0.243 38.627 39.000 -0.217 0.000 0.968 49 F HN -0.027 nan 8.300 nan 0.000 0.478 50 L N 0.663 121.951 121.223 0.109 0.000 2.012 50 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 50 L C 2.619 179.448 176.870 -0.069 0.000 1.073 50 L CA 2.083 56.926 54.840 0.005 0.000 0.748 50 L CB -0.990 41.068 42.059 -0.002 0.000 0.891 50 L HN 0.132 nan 8.230 nan 0.000 0.431 51 R N -0.280 120.185 120.500 -0.058 0.000 2.094 51 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 51 R C 1.825 178.081 176.300 -0.072 0.000 1.137 51 R CA 2.099 58.168 56.100 -0.052 0.000 0.943 51 R CB -0.397 29.874 30.300 -0.048 0.000 0.850 51 R HN 0.339 nan 8.270 nan 0.000 0.433 52 D N -0.833 119.501 120.400 -0.109 0.000 2.315 52 D HA -0.126 4.513 4.640 -0.000 0.000 0.211 52 D C 1.445 177.657 176.300 -0.147 0.000 0.977 52 D CA 1.768 55.707 54.000 -0.102 0.000 0.894 52 D CB -0.022 40.740 40.800 -0.063 0.000 0.910 52 D HN 0.547 nan 8.370 nan 0.000 0.490 53 T N -4.528 109.905 114.554 -0.202 0.000 3.054 53 T HA 0.393 4.742 4.350 -0.000 0.000 0.255 53 T C 1.374 176.023 174.700 -0.086 0.000 1.035 53 T CA 0.371 62.371 62.100 -0.167 0.000 0.941 53 T CB 0.757 69.486 68.868 -0.232 0.000 1.026 53 T HN 0.131 nan 8.240 nan 0.000 0.533 54 G N 0.228 108.990 108.800 -0.064 0.000 2.203 54 G HA2 0.098 4.058 3.960 -0.000 0.000 0.231 54 G HA3 0.098 4.058 3.960 -0.000 0.000 0.231 54 G C -0.014 174.874 174.900 -0.019 0.000 1.058 54 G CA -0.186 44.894 45.100 -0.033 0.000 0.781 54 G HN 1.049 nan 8.290 nan 0.000 0.496 68 K N 2.322 122.672 120.400 -0.084 0.000 2.355 68 K HA 0.373 4.693 4.320 -0.000 0.000 0.270 68 K C -0.459 175.886 176.600 -0.424 0.000 1.003 68 K CA -0.000 56.119 56.287 -0.279 0.000 0.957 68 K CB 0.592 32.912 32.500 -0.301 0.000 0.939 68 K HN 0.389 nan 8.250 nan 0.000 0.482 69 L N 3.099 123.943 121.223 -0.632 0.000 2.346 69 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 69 L C -0.918 175.436 176.870 -0.860 0.000 1.007 69 L CA -0.760 53.748 54.840 -0.553 0.000 0.818 69 L CB 0.873 42.724 42.059 -0.347 0.000 1.284 69 L HN 0.449 nan 8.230 nan 0.000 0.424 70 F N 0.660 120.480 119.950 -0.216 0.000 2.565 70 F HA 0.514 5.041 4.527 -0.001 0.000 0.313 70 F C -0.251 175.385 175.800 -0.272 0.000 1.091 70 F CA -0.625 57.261 58.000 -0.189 0.000 0.915 70 F CB 1.461 40.422 39.000 -0.064 0.000 1.208 70 F HN 0.090 nan 8.300 nan 0.000 0.453 71 F N 1.688 121.755 119.950 0.195 0.000 2.459 71 F HA 0.529 5.056 4.527 -0.000 0.000 0.346 71 F C 0.203 176.050 175.800 0.079 0.000 1.128 71 F CA -0.541 57.531 58.000 0.119 0.000 1.268 71 F CB 0.650 39.717 39.000 0.112 0.000 1.161 71 F HN 0.017 nan 8.300 nan 0.000 0.583 72 V N 2.896 122.932 119.914 0.204 0.000 2.789 72 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 72 V C -0.601 175.494 176.094 0.001 0.000 1.073 72 V CA -1.123 61.224 62.300 0.079 0.000 0.921 72 V CB 1.799 33.643 31.823 0.034 0.000 1.009 72 V HN 0.440 nan 8.190 nan 0.000 0.426 73 V N 5.024 124.923 119.914 -0.025 0.000 2.455 73 V HA 0.303 4.423 4.120 -0.000 0.000 0.273 73 V C 1.222 177.277 176.094 -0.065 0.000 1.045 73 V CA -0.240 62.013 62.300 -0.079 0.000 0.976 73 V CB 0.902 32.688 31.823 -0.063 0.000 0.993 73 V HN 0.816 nan 8.190 nan 0.000 0.475 74 R N 1.714 122.162 120.500 -0.087 0.000 2.105 74 R HA 0.189 4.528 4.340 -0.000 0.000 0.214 74 R C 0.602 176.925 176.300 0.039 0.000 1.091 74 R CA 0.715 56.794 56.100 -0.035 0.000 1.007 74 R CB 0.140 30.399 30.300 -0.068 0.000 0.912 74 R HN 0.800 nan 8.270 nan 0.000 0.450 75 H N -0.905 118.104 119.070 -0.102 0.000 2.974 75 H HA 0.398 4.954 4.556 -0.001 0.000 0.366 75 H C -1.505 173.777 175.328 -0.078 0.000 1.155 75 H CA -0.486 55.524 56.048 -0.064 0.000 1.186 75 H CB 1.863 31.604 29.762 -0.036 0.000 1.799 75 H HN -0.068 nan 8.280 nan 0.000 0.541 76 M N 3.694 123.027 119.600 -0.444 0.000 2.271 76 M HA 0.250 4.730 4.480 -0.000 0.000 0.285 76 M C -1.605 174.504 176.300 -0.319 0.000 1.059 76 M CA -0.382 54.752 55.300 -0.276 0.000 0.940 76 M CB 2.283 34.773 32.600 -0.184 0.000 1.636 76 M HN 0.604 nan 8.290 nan 0.000 0.460 77 E N 4.515 124.603 120.200 -0.188 0.000 2.145 77 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 77 E C -1.729 174.758 176.600 -0.188 0.000 0.906 77 E CA -0.563 55.754 56.400 -0.138 0.000 0.761 77 E CB 1.452 31.127 29.700 -0.041 0.000 1.116 77 E HN 0.604 nan 8.360 nan 0.000 0.408 78 I N 3.165 123.622 120.570 -0.188 0.000 2.569 78 I HA 0.313 4.483 4.170 -0.000 0.000 0.296 78 I C -0.459 175.442 176.117 -0.360 0.000 1.028 78 I CA -0.761 60.330 61.300 -0.348 0.000 1.082 78 I CB 1.975 39.689 38.000 -0.477 0.000 1.264 78 I HN 0.339 nan 8.210 nan 0.000 0.429 79 N N 4.048 122.502 118.700 -0.409 0.000 2.443 79 N HA 0.515 5.255 4.740 -0.000 0.000 0.269 79 N C -1.574 173.726 175.510 -0.352 0.000 0.985 79 N CA -0.390 52.501 53.050 -0.264 0.000 0.921 79 N CB 0.757 39.174 38.487 -0.118 0.000 1.195 79 N HN 0.314 nan 8.380 nan 0.000 0.492 80 F N 2.056 121.990 119.950 -0.027 0.000 2.334 80 F HA 0.290 4.816 4.527 -0.001 0.000 0.365 80 F C 1.535 177.309 175.800 -0.044 0.000 1.124 80 F CA -0.386 57.576 58.000 -0.064 0.000 1.166 80 F CB 1.240 40.218 39.000 -0.037 0.000 1.355 80 F HN 0.480 nan 8.300 nan 0.000 0.532 81 S N 3.668 119.411 115.700 0.072 0.000 2.438 81 S HA 0.332 4.802 4.470 -0.000 0.000 0.220 81 S C 0.745 175.376 174.600 0.052 0.000 1.045 81 S CA 0.225 58.456 58.200 0.052 0.000 0.940 81 S CB 0.332 63.547 63.200 0.025 0.000 0.863 81 S HN 0.552 nan 8.310 nan 0.000 0.539 82 R N 1.534 122.058 120.500 0.040 0.000 2.686 82 R HA 0.524 4.863 4.340 -0.000 0.000 0.286 82 R C -2.870 173.470 176.300 0.067 0.000 0.969 82 R CA -2.318 53.812 56.100 0.049 0.000 0.898 82 R CB 1.777 32.102 30.300 0.042 0.000 1.183 82 R HN 0.331 nan 8.270 nan 0.000 0.456 83 P HA 0.124 nan 4.420 nan 0.000 0.275 83 P C -0.954 176.422 177.300 0.126 0.000 1.227 83 P CA -0.278 62.907 63.100 0.142 0.000 0.781 83 P CB 1.199 32.961 31.700 0.104 0.000 0.906 84 A N 3.640 126.582 122.820 0.203 0.000 2.340 84 A HA 0.399 4.719 4.320 -0.000 0.000 0.268 84 A C 0.266 177.855 177.584 0.009 0.000 1.100 84 A CA -0.321 51.759 52.037 0.073 0.000 0.803 84 A CB 0.249 19.318 19.000 0.115 0.000 1.043 84 A HN 0.541 nan 8.150 nan 0.000 0.488 85 Q N 0.604 120.348 119.800 -0.093 0.000 2.378 85 Q HA 0.428 4.768 4.340 -0.000 0.000 0.276 85 Q C -0.479 175.452 176.000 -0.116 0.000 1.083 85 Q CA -0.837 54.918 55.803 -0.080 0.000 0.856 85 Q CB 2.080 30.771 28.738 -0.079 0.000 1.383 85 Q HN 0.774 nan 8.270 nan 0.000 0.458 86 I N 1.691 122.213 120.570 -0.079 0.000 2.648 86 I HA -0.136 4.034 4.170 -0.000 0.000 0.284 86 I C -0.164 175.875 176.117 -0.129 0.000 1.153 86 I CA 1.064 62.312 61.300 -0.087 0.000 1.426 86 I CB 0.153 38.130 38.000 -0.038 0.000 1.381 86 I HN 0.652 nan 8.210 nan 0.000 0.571 87 D N 2.751 123.039 120.400 -0.187 0.000 2.553 87 D HA -0.212 4.428 4.640 -0.000 0.000 0.178 87 D C 0.089 176.264 176.300 -0.208 0.000 0.951 87 D CA 0.793 54.673 54.000 -0.199 0.000 1.015 87 D CB -1.139 39.588 40.800 -0.121 0.000 1.069 87 D HN 0.721 nan 8.370 nan 0.000 0.463 88 N N 0.872 119.413 118.700 -0.264 0.000 2.412 88 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 88 N C 0.010 175.369 175.510 -0.252 0.000 1.236 88 N CA -0.203 52.627 53.050 -0.367 0.000 0.882 88 N CB 0.527 38.616 38.487 -0.663 0.000 1.066 88 N HN 0.065 nan 8.380 nan 0.000 0.465 89 L N 4.960 126.112 121.223 -0.118 0.000 2.312 89 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 89 L C -0.720 176.116 176.870 -0.058 0.000 1.091 89 L CA 0.031 54.812 54.840 -0.098 0.000 0.846 89 L CB -0.005 42.024 42.059 -0.050 0.000 1.219 89 L HN 0.406 nan 8.230 nan 0.000 0.439 90 L N 4.002 125.124 121.223 -0.169 0.000 2.395 90 L HA 0.400 4.739 4.340 -0.000 0.000 0.269 90 L C 0.363 177.165 176.870 -0.114 0.000 1.133 90 L CA -0.405 54.341 54.840 -0.157 0.000 0.812 90 L CB 0.859 42.714 42.059 -0.341 0.000 1.125 90 L HN 0.492 nan 8.230 nan 0.000 0.452 91 T N 3.364 117.885 114.554 -0.054 0.000 2.779 91 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 91 T C -0.150 174.570 174.700 0.033 0.000 0.987 91 T CA -0.282 61.809 62.100 -0.016 0.000 0.966 91 T CB 1.078 69.942 68.868 -0.007 0.000 0.933 91 T HN 0.263 nan 8.240 nan 0.000 0.442 92 I N 3.789 124.425 120.570 0.110 0.000 2.355 92 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 92 I C 0.191 176.476 176.117 0.279 0.000 0.999 92 I CA -0.776 60.646 61.300 0.205 0.000 1.163 92 I CB 1.049 39.217 38.000 0.281 0.000 1.316 92 I HN 0.224 nan 8.210 nan 0.000 0.454 93 K N 5.397 125.971 120.400 0.290 0.000 2.307 93 K HA 0.567 4.886 4.320 -0.000 0.000 0.263 93 K C -0.851 176.060 176.600 0.518 0.000 0.973 93 K CA -0.496 55.989 56.287 0.330 0.000 0.846 93 K CB 2.107 34.623 32.500 0.027 0.000 1.100 93 K HN 0.482 nan 8.250 nan 0.000 0.438 94 T N 3.318 118.236 114.554 0.608 0.000 2.881 94 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 94 T C -0.499 174.502 174.700 0.501 0.000 1.000 94 T CA -0.974 61.417 62.100 0.484 0.000 0.978 94 T CB 1.581 70.645 68.868 0.327 0.000 0.997 94 T HN 0.692 nan 8.240 nan 0.000 0.443 95 R N 1.558 122.180 120.500 0.203 0.000 2.680 95 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 95 R C -1.488 174.709 176.300 -0.171 0.000 1.026 95 R CA -1.030 55.085 56.100 0.026 0.000 0.889 95 R CB 1.049 31.253 30.300 -0.160 0.000 1.241 95 R HN 0.488 nan 8.270 nan 0.000 0.463 96 I N 3.236 123.699 120.570 -0.178 0.000 2.379 96 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 96 I C 1.196 177.320 176.117 0.011 0.000 1.063 96 I CA -0.078 61.176 61.300 -0.077 0.000 1.351 96 I CB 1.638 39.622 38.000 -0.027 0.000 1.410 96 I HN 0.985 nan 8.210 nan 0.000 0.505 97 S N 6.447 122.175 115.700 0.047 0.000 2.439 97 S HA 0.103 4.572 4.470 -0.000 0.000 0.224 97 S C 0.832 175.453 174.600 0.034 0.000 1.029 97 S CA -0.020 58.197 58.200 0.029 0.000 0.946 97 S CB 0.347 63.561 63.200 0.023 0.000 0.797 97 S HN 0.725 nan 8.310 nan 0.000 0.504 98 R N -0.505 120.068 120.500 0.121 0.000 2.536 98 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 98 R C -2.289 174.186 176.300 0.292 0.000 1.113 98 R CA -0.696 55.474 56.100 0.115 0.000 0.948 98 R CB 1.371 31.614 30.300 -0.095 0.000 1.237 98 R HN 0.291 nan 8.270 nan 0.000 0.441 99 L N 2.661 124.004 121.223 0.200 0.000 2.343 99 L HA 0.598 4.937 4.340 -0.000 0.000 0.275 99 L C -0.026 176.965 176.870 0.202 0.000 1.056 99 L CA 0.674 55.643 54.840 0.215 0.000 0.804 99 L CB 1.632 43.765 42.059 0.124 0.000 1.203 99 L HN 0.900 nan 8.230 nan 0.000 0.440 100 Q N 2.727 122.655 119.800 0.213 0.000 2.303 100 Q HA 0.465 4.805 4.340 -0.000 0.000 0.303 100 Q C 0.720 176.796 176.000 0.126 0.000 0.831 100 Q CA 0.589 56.491 55.803 0.165 0.000 1.066 100 Q CB -0.145 28.721 28.738 0.214 0.000 1.354 100 Q HN 1.330 nan 8.270 nan 0.000 0.394 101 G N 0.429 109.296 108.800 0.113 0.000 3.246 101 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 101 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 101 G C 1.593 176.546 174.900 0.088 0.000 1.291 101 G CA 1.781 46.932 45.100 0.085 0.000 0.900 101 G HN 1.948 nan 8.290 nan 0.000 0.538 102 A N 0.461 123.332 122.820 0.085 0.000 2.169 102 A HA 0.583 4.903 4.320 -0.000 0.000 0.210 102 A C 1.368 179.002 177.584 0.082 0.000 1.168 102 A CA 1.742 53.822 52.037 0.071 0.000 0.813 102 A CB 0.058 19.084 19.000 0.045 0.000 0.861 102 A HN 1.141 nan 8.150 nan 0.000 0.481 103 R N -1.470 119.086 120.500 0.093 0.000 2.795 103 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 103 R C -1.377 175.017 176.300 0.156 0.000 1.041 103 R CA -0.492 55.632 56.100 0.041 0.000 0.927 103 R CB 0.497 30.683 30.300 -0.190 0.000 1.235 103 R HN 0.359 nan 8.270 nan 0.000 0.463 104 F N -1.624 118.217 119.950 -0.183 0.000 2.643 104 F HA 0.807 5.334 4.527 -0.001 0.000 0.314 104 F C -1.633 173.955 175.800 -0.355 0.000 1.096 104 F CA -1.680 56.245 58.000 -0.126 0.000 0.953 104 F CB 1.298 40.272 39.000 -0.044 0.000 1.345 104 F HN 0.287 nan 8.300 nan 0.000 0.468 105 F N 1.756 121.725 119.950 0.033 0.000 2.520 105 F HA 0.730 5.257 4.527 -0.000 0.000 0.322 105 F C -0.379 175.389 175.800 -0.053 0.000 1.103 105 F CA -0.765 57.187 58.000 -0.080 0.000 0.926 105 F CB 2.369 41.340 39.000 -0.050 0.000 1.154 105 F HN 0.431 nan 8.300 nan 0.000 0.453 106 M N 3.048 122.664 119.600 0.027 0.000 2.321 106 M HA 0.336 4.815 4.480 -0.000 0.000 0.315 106 M C -0.931 175.331 176.300 -0.063 0.000 1.052 106 M CA -0.498 54.771 55.300 -0.052 0.000 0.936 106 M CB 2.189 34.699 32.600 -0.149 0.000 1.639 106 M HN 0.666 nan 8.290 nan 0.000 0.433 107 E N 3.649 123.831 120.200 -0.029 0.000 2.191 107 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 107 E C -1.403 175.162 176.600 -0.058 0.000 0.972 107 E CA -0.817 55.536 56.400 -0.079 0.000 0.804 107 E CB 1.782 31.490 29.700 0.015 0.000 1.110 107 E HN 0.607 nan 8.360 nan 0.000 0.394 108 Q N 1.715 121.307 119.800 -0.346 0.000 2.421 108 Q HA 0.429 4.768 4.340 -0.000 0.000 0.280 108 Q C -1.628 174.148 176.000 -0.373 0.000 1.085 108 Q CA -0.844 54.857 55.803 -0.170 0.000 0.807 108 Q CB 2.321 30.949 28.738 -0.184 0.000 1.405 108 Q HN 0.583 nan 8.270 nan 0.000 0.419 109 Y N 0.289 120.755 120.300 0.277 0.000 2.524 109 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 109 Y C -0.566 175.461 175.900 0.212 0.000 1.005 109 Y CA -0.830 57.396 58.100 0.211 0.000 1.025 109 Y CB 1.756 40.206 38.460 -0.017 0.000 1.275 109 Y HN 0.409 nan 8.280 nan 0.000 0.460 110 I N 4.220 124.937 120.570 0.245 0.000 2.418 110 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 110 I C -1.389 174.750 176.117 0.035 0.000 1.008 110 I CA -0.620 60.707 61.300 0.046 0.000 1.104 110 I CB 1.316 39.213 38.000 -0.172 0.000 1.264 110 I HN 0.346 nan 8.210 nan 0.000 0.438 111 L N 5.484 126.721 121.223 0.023 0.000 2.354 111 L HA 0.448 4.787 4.340 -0.000 0.000 0.269 111 L C -0.083 176.820 176.870 0.054 0.000 1.005 111 L CA -0.545 54.308 54.840 0.021 0.000 0.819 111 L CB 1.380 43.431 42.059 -0.014 0.000 1.311 111 L HN 0.488 nan 8.230 nan 0.000 0.423 112 H N 1.810 120.850 119.070 -0.051 0.000 2.685 112 H HA 0.406 4.962 4.556 -0.000 0.000 0.286 112 H C 0.793 176.090 175.328 -0.051 0.000 1.102 112 H CA 0.408 56.422 56.048 -0.057 0.000 1.254 112 H CB 0.562 30.296 29.762 -0.046 0.000 1.397 112 H HN 0.805 nan 8.280 nan 0.000 0.473 113 G N 4.965 113.673 108.800 -0.153 0.000 2.686 113 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.329 113 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.329 113 G C 0.864 175.692 174.900 -0.120 0.000 1.187 113 G CA 0.814 45.806 45.100 -0.181 0.000 0.965 113 G HN 0.650 nan 8.290 nan 0.000 0.549 114 E N 0.419 120.542 120.200 -0.128 0.000 2.364 114 E HA 0.274 4.624 4.350 -0.000 0.000 0.196 114 E C 1.290 177.845 176.600 -0.075 0.000 0.990 114 E CA 0.424 56.768 56.400 -0.093 0.000 0.886 114 E CB 0.397 30.046 29.700 -0.085 0.000 0.866 114 E HN 0.335 nan 8.360 nan 0.000 0.493 115 S N 1.163 116.822 115.700 -0.070 0.000 2.533 115 S HA 0.119 4.588 4.470 -0.000 0.000 0.282 115 S C -0.068 174.530 174.600 -0.004 0.000 1.304 115 S CA -0.396 57.787 58.200 -0.028 0.000 1.063 115 S CB 0.334 63.531 63.200 -0.005 0.000 0.881 115 S HN 0.027 nan 8.310 nan 0.000 0.493 116 M N 6.358 125.956 119.600 -0.003 0.000 2.108 116 M HA 0.388 4.867 4.480 -0.000 0.000 0.354 116 M C -0.177 176.136 176.300 0.022 0.000 1.229 116 M CA 0.126 55.433 55.300 0.011 0.000 1.081 116 M CB 0.430 33.035 32.600 0.007 0.000 1.606 116 M HN 0.754 nan 8.290 nan 0.000 0.467 117 L N 3.859 125.091 121.223 0.016 0.000 2.347 117 L HA 0.422 4.762 4.340 -0.000 0.000 0.196 117 L C -0.344 176.472 176.870 -0.090 0.000 1.072 117 L CA -0.055 54.770 54.840 -0.026 0.000 0.817 117 L CB 0.253 42.293 42.059 -0.031 0.000 1.029 117 L HN 0.476 nan 8.230 nan 0.000 0.478 118 V N -0.399 119.460 119.914 -0.091 0.000 2.891 118 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 118 V C -0.637 175.501 176.094 0.073 0.000 1.171 118 V CA -0.674 61.540 62.300 -0.143 0.000 0.943 118 V CB 1.912 33.477 31.823 -0.431 0.000 1.037 118 V HN 0.332 nan 8.190 nan 0.000 0.427 119 T N 0.912 115.438 114.554 -0.047 0.000 2.863 119 T HA 0.947 5.296 4.350 -0.000 0.000 0.285 119 T C -0.517 173.962 174.700 -0.368 0.000 1.009 119 T CA -0.286 61.704 62.100 -0.184 0.000 0.989 119 T CB 2.090 70.866 68.868 -0.153 0.000 1.004 119 T HN 1.555 nan 8.240 nan 0.000 0.455 120 A N 2.467 124.909 122.820 -0.630 0.000 2.515 120 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 120 A C -0.934 176.351 177.584 -0.498 0.000 1.059 120 A CA -1.143 50.496 52.037 -0.663 0.000 0.698 120 A CB 1.444 19.741 19.000 -1.172 0.000 1.289 120 A HN 0.854 nan 8.150 nan 0.000 0.404 121 K N 0.880 121.092 120.400 -0.312 0.000 2.307 121 K HA 0.610 4.930 4.320 -0.000 0.000 0.263 121 K C -1.276 175.242 176.600 -0.137 0.000 0.973 121 K CA -0.593 55.590 56.287 -0.173 0.000 0.846 121 K CB 2.301 34.767 32.500 -0.057 0.000 1.100 121 K HN 0.415 nan 8.250 nan 0.000 0.438 122 V N 2.534 122.368 119.914 -0.134 0.000 2.656 122 V HA 0.276 4.395 4.120 -0.000 0.000 0.307 122 V C -1.165 174.817 176.094 -0.187 0.000 1.051 122 V CA -0.603 61.606 62.300 -0.152 0.000 0.893 122 V CB 1.790 33.475 31.823 -0.229 0.000 0.999 122 V HN 0.868 nan 8.190 nan 0.000 0.426 123 E N 6.534 126.588 120.200 -0.243 0.000 2.156 123 E HA 0.487 4.836 4.350 -0.000 0.000 0.279 123 E C -1.464 174.812 176.600 -0.539 0.000 0.965 123 E CA -0.678 55.363 56.400 -0.598 0.000 0.789 123 E CB 1.357 30.749 29.700 -0.514 0.000 1.098 123 E HN 0.595 nan 8.360 nan 0.000 0.397 124 I N 3.441 123.545 120.570 -0.775 0.000 2.447 124 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 124 I C -0.017 175.799 176.117 -0.502 0.000 1.023 124 I CA -0.582 60.302 61.300 -0.692 0.000 1.083 124 I CB 0.888 38.179 38.000 -1.180 0.000 1.245 124 I HN 0.596 nan 8.210 nan 0.000 0.434 125 A N 6.254 128.964 122.820 -0.183 0.000 2.282 125 A HA 0.872 5.192 4.320 -0.000 0.000 0.324 125 A C -1.143 176.505 177.584 0.107 0.000 1.119 125 A CA -0.545 51.477 52.037 -0.025 0.000 0.880 125 A CB 1.670 20.646 19.000 -0.040 0.000 1.294 125 A HN 0.578 nan 8.150 nan 0.000 0.493 126 L N 1.016 122.282 121.223 0.072 0.000 2.333 126 L HA 0.773 5.112 4.340 -0.000 0.000 0.280 126 L C -0.540 176.312 176.870 -0.030 0.000 1.004 126 L CA -0.333 54.484 54.840 -0.038 0.000 0.820 126 L CB 1.194 43.183 42.059 -0.116 0.000 1.247 126 L HN 0.708 nan 8.230 nan 0.000 0.416 127 I N 1.190 121.749 120.570 -0.019 0.000 3.145 127 I HA 0.701 4.870 4.170 -0.000 0.000 0.313 127 I C -0.812 175.337 176.117 0.052 0.000 1.122 127 I CA -0.913 60.399 61.300 0.021 0.000 0.987 127 I CB 2.331 40.356 38.000 0.042 0.000 1.236 127 I HN 0.746 nan 8.210 nan 0.000 0.453 128 N N 0.076 118.813 118.700 0.063 0.000 2.671 128 N HA 0.513 5.253 4.740 -0.000 0.000 0.303 128 N C 0.937 176.550 175.510 0.172 0.000 1.277 128 N CA -0.088 53.024 53.050 0.104 0.000 0.933 128 N CB 0.610 39.116 38.487 0.032 0.000 1.190 128 N HN 0.743 nan 8.380 nan 0.000 0.600 129 E N -1.273 119.050 120.200 0.204 0.000 2.171 129 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 129 E C 1.952 178.586 176.600 0.057 0.000 0.997 129 E CA 2.326 58.824 56.400 0.163 0.000 0.810 129 E CB -1.793 28.000 29.700 0.156 0.000 0.738 129 E HN 0.802 nan 8.360 nan 0.000 0.467 130 E N -1.236 118.991 120.200 0.045 0.000 2.158 130 E HA 0.336 4.686 4.350 -0.000 0.000 0.191 130 E C 2.068 178.674 176.600 0.011 0.000 0.982 130 E CA 1.561 57.972 56.400 0.020 0.000 0.823 130 E CB -0.232 29.478 29.700 0.016 0.000 0.766 130 E HN 1.534 nan 8.360 nan 0.000 0.468 131 G N -2.396 106.415 108.800 0.019 0.000 2.273 131 G HA2 0.290 4.249 3.960 -0.000 0.000 0.162 131 G HA3 0.290 4.249 3.960 -0.000 0.000 0.162 131 G C 0.598 175.505 174.900 0.012 0.000 1.006 131 G CA 0.704 45.810 45.100 0.011 0.000 0.704 131 G HN 1.141 nan 8.290 nan 0.000 0.487 132 K N 0.853 121.262 120.400 0.014 0.000 2.205 132 K HA 0.825 5.144 4.320 -0.000 0.000 0.279 132 K C -2.113 174.493 176.600 0.009 0.000 1.027 132 K CA -1.279 55.014 56.287 0.009 0.000 0.932 132 K CB 0.192 32.696 32.500 0.007 0.000 1.032 132 K HN 0.168 nan 8.250 nan 0.000 0.466 133 P HA 0.356 nan 4.420 nan 0.000 0.271 133 P C -0.300 177.000 177.300 0.001 0.000 1.233 133 P CA -0.497 62.606 63.100 0.005 0.000 0.789 133 P CB 0.656 32.359 31.700 0.006 0.000 0.951 134 R N -0.440 120.059 120.500 -0.002 0.000 3.145 134 R HA 0.821 5.161 4.340 -0.000 0.000 0.253 134 R C -0.020 176.283 176.300 0.005 0.000 1.289 134 R CA -0.733 55.362 56.100 -0.007 0.000 1.030 134 R CB 0.103 30.385 30.300 -0.029 0.000 1.387 134 R HN 0.372 nan 8.270 nan 0.000 0.466 135 R N 0.469 120.969 120.500 0.001 0.000 2.828 135 R HA 0.743 5.082 4.340 -0.000 0.000 0.264 135 R C 0.525 176.838 176.300 0.022 0.000 1.022 135 R CA -0.536 55.575 56.100 0.019 0.000 1.021 135 R CB -0.069 30.239 30.300 0.013 0.000 1.163 135 R HN 0.467 nan 8.270 nan 0.000 0.494 136 L N 0.714 121.965 121.223 0.046 0.000 2.682 136 L HA 0.476 4.816 4.340 -0.000 0.000 0.209 136 L C -1.170 175.714 176.870 0.022 0.000 1.195 136 L CA -1.639 53.233 54.840 0.054 0.000 0.869 136 L CB -0.432 41.669 42.059 0.069 0.000 1.599 136 L HN 0.611 nan 8.230 nan 0.000 0.518 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.103 63.100 0.005 0.000 0.800 137 P CB 0.000 31.701 31.700 0.001 0.000 0.726