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 1md2_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLXA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.351 nan 4.420 nan 0.000 0.272 2 P C 0.100 177.401 177.300 0.003 0.000 1.230 2 P CA -0.285 62.817 63.100 0.004 0.000 0.788 2 P CB 0.717 32.424 31.700 0.012 0.000 0.949 3 Q N 0.523 120.321 119.800 -0.002 0.000 2.408 3 Q HA 0.059 4.400 4.340 0.001 0.000 0.205 3 Q C 0.193 176.191 176.000 -0.005 0.000 0.919 3 Q CA 0.671 56.472 55.803 -0.003 0.000 0.932 3 Q CB 0.009 28.744 28.738 -0.005 0.000 1.058 3 Q HN 0.727 nan 8.270 nan 0.000 0.517 4 N N -2.024 116.673 118.700 -0.006 0.000 2.927 4 N HA 0.139 4.879 4.740 0.001 0.000 0.248 4 N C -0.001 175.501 175.510 -0.013 0.000 1.443 4 N CA -0.622 52.421 53.050 -0.011 0.000 0.870 4 N CB 0.197 38.676 38.487 -0.014 0.000 1.444 4 N HN -0.120 nan 8.380 nan 0.000 0.519 5 I N -0.456 120.100 120.570 -0.022 0.000 2.493 5 I HA -0.192 3.978 4.170 0.001 0.000 0.254 5 I C 0.927 177.022 176.117 -0.036 0.000 1.160 5 I CA 1.465 62.745 61.300 -0.033 0.000 1.445 5 I CB -0.073 37.899 38.000 -0.046 0.000 1.086 5 I HN 0.721 nan 8.210 nan 0.000 0.433 6 T N 0.413 114.947 114.554 -0.033 0.000 2.821 6 T HA -0.137 4.214 4.350 0.001 0.000 0.267 6 T C 1.406 176.091 174.700 -0.025 0.000 1.046 6 T CA 1.505 63.585 62.100 -0.034 0.000 1.139 6 T CB -0.245 68.603 68.868 -0.032 0.000 0.871 6 T HN 0.379 nan 8.240 nan 0.000 0.454 7 D N 0.791 121.181 120.400 -0.017 0.000 2.144 7 D HA 0.086 4.727 4.640 0.001 0.000 0.200 7 D C 1.151 177.451 176.300 -0.000 0.000 0.978 7 D CA 0.217 54.209 54.000 -0.013 0.000 0.833 7 D CB -0.397 40.395 40.800 -0.013 0.000 0.961 7 D HN 0.320 nan 8.370 nan 0.000 0.470 11 E N -0.846 119.296 120.200 -0.096 0.000 2.427 11 E HA 0.064 4.415 4.350 0.001 0.000 0.196 11 E C -0.591 175.664 176.600 -0.575 0.000 1.028 11 E CA 0.659 56.860 56.400 -0.331 0.000 0.864 11 E CB 0.057 29.509 29.700 -0.413 0.000 0.813 11 E HN 0.711 nan 8.360 nan 0.000 0.514 12 Y N -0.563 119.660 120.300 -0.128 0.000 2.509 12 Y HA 0.288 4.838 4.550 0.000 0.000 0.341 12 Y C 0.146 175.975 175.900 -0.118 0.000 1.038 12 Y CA -1.042 57.000 58.100 -0.096 0.000 1.089 12 Y CB 1.086 39.566 38.460 0.034 0.000 1.241 12 Y HN -0.095 nan 8.280 nan 0.000 0.468 13 H N 0.217 119.441 119.070 0.257 0.000 2.607 13 H HA 0.197 4.754 4.556 0.001 0.000 0.367 13 H C -0.130 175.349 175.328 0.252 0.000 1.181 13 H CA 0.045 56.207 56.048 0.189 0.000 1.402 13 H CB 0.258 30.107 29.762 0.145 0.000 1.474 13 H HN 0.685 nan 8.280 nan 0.000 0.596 14 N N -0.897 117.984 118.700 0.302 0.000 2.725 14 N HA -0.201 4.540 4.740 0.001 0.000 0.249 14 N C -0.907 174.714 175.510 0.184 0.000 1.103 14 N CA 0.786 53.979 53.050 0.238 0.000 0.707 14 N CB -0.960 37.700 38.487 0.289 0.000 1.043 14 N HN 0.728 nan 8.380 nan 0.000 0.553 15 T N -2.420 112.176 114.554 0.071 0.000 2.942 15 T HA 0.673 5.024 4.350 0.001 0.000 0.289 15 T C -0.547 174.109 174.700 -0.072 0.000 1.044 15 T CA -0.873 61.176 62.100 -0.086 0.000 1.023 15 T CB 2.738 71.477 68.868 -0.214 0.000 1.123 15 T HN 0.284 nan 8.240 nan 0.000 0.512 16 Q N 0.465 120.201 119.800 -0.106 0.000 2.482 16 Q HA 0.542 4.883 4.340 0.001 0.000 0.286 16 Q C -1.680 174.256 176.000 -0.105 0.000 1.007 16 Q CA -1.203 54.536 55.803 -0.106 0.000 0.801 16 Q CB 1.543 30.203 28.738 -0.131 0.000 1.455 16 Q HN 0.561 nan 8.270 nan 0.000 0.398 17 I N 2.318 122.814 120.570 -0.123 0.000 2.365 17 I HA 0.304 4.475 4.170 0.001 0.000 0.291 17 I C -0.579 175.437 176.117 -0.168 0.000 1.004 17 I CA -0.403 60.838 61.300 -0.099 0.000 1.311 17 I CB 0.746 38.697 38.000 -0.082 0.000 1.401 17 I HN 0.682 nan 8.210 nan 0.000 0.491 18 H N 3.171 122.211 119.070 -0.051 0.000 2.476 18 H HA 0.376 4.933 4.556 0.001 0.000 0.328 18 H C -0.312 174.945 175.328 -0.119 0.000 1.073 18 H CA -0.266 55.757 56.048 -0.042 0.000 1.229 18 H CB 1.257 31.017 29.762 -0.002 0.000 1.432 18 H HN 0.390 nan 8.280 nan 0.000 0.477 19 T N 5.574 120.126 114.554 -0.002 0.000 2.770 19 T HA 0.139 4.489 4.350 0.001 0.000 0.297 19 T C 0.736 175.387 174.700 -0.082 0.000 0.997 19 T CA -0.611 61.457 62.100 -0.054 0.000 0.949 19 T CB 0.658 69.501 68.868 -0.042 0.000 0.941 19 T HN 0.297 nan 8.240 nan 0.000 0.457 20 L N 2.024 123.148 121.223 -0.164 0.000 2.347 20 L HA 0.288 4.629 4.340 0.001 0.000 0.196 20 L C 1.133 177.931 176.870 -0.121 0.000 1.072 20 L CA 0.669 55.356 54.840 -0.254 0.000 0.817 20 L CB -1.104 40.569 42.059 -0.644 0.000 1.029 20 L HN 0.663 nan 8.230 nan 0.000 0.478 21 N N 2.047 120.700 118.700 -0.078 0.000 2.705 21 N HA -0.211 4.529 4.740 0.001 0.000 0.255 21 N C -0.398 175.128 175.510 0.028 0.000 1.008 21 N CA 1.013 54.054 53.050 -0.016 0.000 0.742 21 N CB -0.791 37.690 38.487 -0.012 0.000 0.906 21 N HN 0.457 nan 8.380 nan 0.000 0.541 22 D N -0.414 120.029 120.400 0.071 0.000 2.623 22 D HA 0.216 4.856 4.640 0.001 0.000 0.241 22 D C -0.679 175.804 176.300 0.304 0.000 1.241 22 D CA -0.662 53.443 54.000 0.174 0.000 0.788 22 D CB 1.128 42.064 40.800 0.225 0.000 1.413 22 D HN 0.201 nan 8.370 nan 0.000 0.429 23 K N 1.251 121.800 120.400 0.247 0.000 2.219 23 K HA 0.409 4.730 4.320 0.001 0.000 0.258 23 K C 0.163 176.919 176.600 0.261 0.000 1.008 23 K CA -0.495 55.925 56.287 0.220 0.000 0.928 23 K CB 0.738 33.298 32.500 0.099 0.000 0.983 23 K HN 0.375 nan 8.250 nan 0.000 0.484 24 I N 2.422 123.053 120.570 0.103 0.000 2.618 24 I HA -0.063 4.108 4.170 0.001 0.000 0.284 24 I C 0.877 177.056 176.117 0.104 0.000 1.146 24 I CA -0.127 61.074 61.300 -0.166 0.000 1.425 24 I CB 0.254 38.235 38.000 -0.031 0.000 1.383 24 I HN 0.694 nan 8.210 nan 0.000 0.562 25 F N 5.217 125.099 119.950 -0.112 0.000 2.270 25 F HA 0.021 4.548 4.527 0.001 0.000 0.295 25 F C 1.211 177.080 175.800 0.115 0.000 1.087 25 F CA 0.485 58.518 58.000 0.055 0.000 1.365 25 F CB 0.339 39.352 39.000 0.023 0.000 1.056 25 F HN 0.521 nan 8.300 nan 0.000 0.506 26 S N -1.329 114.353 115.700 -0.029 0.000 2.546 26 S HA 0.426 4.897 4.470 0.001 0.000 0.274 26 S C -1.649 172.751 174.600 -0.333 0.000 1.121 26 S CA -0.587 57.454 58.200 -0.264 0.000 0.887 26 S CB 1.673 64.802 63.200 -0.118 0.000 1.094 26 S HN 0.211 nan 8.310 nan 0.000 0.474 27 Y N 1.247 121.120 120.300 -0.713 0.000 2.346 27 Y HA 0.633 5.184 4.550 0.001 0.000 0.332 27 Y C -0.965 174.728 175.900 -0.345 0.000 0.985 27 Y CA -0.122 57.655 58.100 -0.539 0.000 1.112 27 Y CB 2.051 40.063 38.460 -0.746 0.000 1.170 27 Y HN 0.888 nan 8.280 nan 0.000 0.447 28 T N 6.509 120.598 114.554 -0.775 0.000 2.841 28 T HA 0.442 4.792 4.350 0.001 0.000 0.283 28 T C -1.306 172.996 174.700 -0.663 0.000 1.000 28 T CA -0.858 60.924 62.100 -0.531 0.000 0.977 28 T CB 1.454 70.144 68.868 -0.296 0.000 0.979 28 T HN 0.713 nan 8.240 nan 0.000 0.446 29 E N 0.863 120.840 120.200 -0.371 0.000 2.340 29 E HA 0.670 5.021 4.350 0.001 0.000 0.273 29 E C -1.415 175.124 176.600 -0.102 0.000 0.891 29 E CA -0.851 55.414 56.400 -0.225 0.000 0.757 29 E CB 2.064 31.701 29.700 -0.106 0.000 1.231 29 E HN 0.443 nan 8.360 nan 0.000 0.439 30 S N 2.355 118.011 115.700 -0.072 0.000 2.526 30 S HA 0.401 4.871 4.470 0.001 0.000 0.293 30 S C -0.056 174.532 174.600 -0.021 0.000 1.092 30 S CA -0.791 57.383 58.200 -0.043 0.000 0.980 30 S CB 1.040 64.213 63.200 -0.046 0.000 1.048 30 S HN 0.626 nan 8.310 nan 0.000 0.483 31 L N 2.803 124.018 121.223 -0.013 0.000 2.693 31 L HA 0.720 5.061 4.340 0.001 0.000 0.235 31 L C 0.773 177.639 176.870 -0.006 0.000 1.127 31 L CA -0.179 54.658 54.840 -0.005 0.000 0.914 31 L CB -0.533 41.526 42.059 -0.000 0.000 1.193 31 L HN 0.575 nan 8.230 nan 0.000 0.502 32 A N 1.056 123.870 122.820 -0.010 0.000 2.511 32 A HA 0.511 4.832 4.320 0.001 0.000 0.242 32 A C 1.011 178.592 177.584 -0.006 0.000 1.069 32 A CA 0.290 52.321 52.037 -0.009 0.000 0.763 32 A CB -0.467 18.525 19.000 -0.012 0.000 1.001 32 A HN 0.470 nan 8.150 nan 0.000 0.498 33 G N 0.900 109.698 108.800 -0.004 0.000 2.340 33 G HA2 0.380 4.340 3.960 0.001 0.000 0.245 33 G HA3 0.380 4.340 3.960 0.001 0.000 0.245 33 G C 0.535 175.434 174.900 -0.002 0.000 1.294 33 G CA 0.273 45.372 45.100 -0.002 0.000 0.896 33 G HN 1.015 nan 8.290 nan 0.000 0.522 34 K N 0.180 120.580 120.400 0.000 0.000 3.500 34 K HA -0.147 4.173 4.320 0.001 0.000 0.313 34 K C 0.642 177.242 176.600 0.001 0.000 1.338 34 K CA 1.104 57.392 56.287 0.002 0.000 0.963 34 K CB -0.543 31.957 32.500 0.000 0.000 1.267 34 K HN 0.460 nan 8.250 nan 0.000 0.448 35 R N 0.906 121.405 120.500 -0.002 0.000 2.688 35 R HA 0.107 4.447 4.340 0.001 0.000 0.396 35 R C -1.100 175.195 176.300 -0.008 0.000 1.081 35 R CA -0.194 55.903 56.100 -0.005 0.000 1.093 35 R CB 0.614 30.907 30.300 -0.011 0.000 1.338 35 R HN 0.160 nan 8.270 nan 0.000 0.613 36 E N 2.444 122.642 120.200 -0.002 0.000 1.861 36 E HA 0.214 4.565 4.350 0.001 0.000 0.263 36 E C 0.533 177.132 176.600 -0.002 0.000 1.137 36 E CA 0.107 56.505 56.400 -0.003 0.000 0.944 36 E CB 0.415 30.116 29.700 0.001 0.000 1.092 36 E HN 0.296 nan 8.360 nan 0.000 0.420 37 M N -0.634 118.959 119.600 -0.013 0.000 2.813 37 M HA 0.870 5.350 4.480 0.001 0.000 0.270 37 M C -1.521 174.748 176.300 -0.051 0.000 1.267 37 M CA -1.265 54.026 55.300 -0.014 0.000 0.822 37 M CB 1.847 34.442 32.600 -0.008 0.000 1.671 37 M HN 0.148 nan 8.290 nan 0.000 0.468 38 A N 1.326 124.112 122.820 -0.057 0.000 2.413 38 A HA 0.946 5.267 4.320 0.001 0.000 0.307 38 A C -1.303 176.201 177.584 -0.133 0.000 1.087 38 A CA -0.820 51.119 52.037 -0.163 0.000 0.750 38 A CB 1.468 20.389 19.000 -0.132 0.000 1.296 38 A HN 0.831 nan 8.150 nan 0.000 0.423 39 I N 2.109 122.542 120.570 -0.228 0.000 2.533 39 I HA 0.476 4.646 4.170 0.001 0.000 0.290 39 I C -0.652 175.360 176.117 -0.175 0.000 1.056 39 I CA -0.450 60.769 61.300 -0.135 0.000 1.057 39 I CB 1.940 39.868 38.000 -0.120 0.000 1.240 39 I HN 0.724 nan 8.210 nan 0.000 0.423 40 I N 2.136 122.685 120.570 -0.034 0.000 2.740 40 I HA 0.857 5.027 4.170 0.001 0.000 0.303 40 I C -0.303 175.821 176.117 0.011 0.000 1.044 40 I CA -0.441 60.835 61.300 -0.040 0.000 1.064 40 I CB 2.403 40.411 38.000 0.014 0.000 1.249 40 I HN 0.584 nan 8.210 nan 0.000 0.433 41 T N 0.317 114.836 114.554 -0.059 0.000 2.906 41 T HA 0.702 5.053 4.350 0.001 0.000 0.295 41 T C -0.907 173.710 174.700 -0.140 0.000 1.075 41 T CA -0.519 61.594 62.100 0.020 0.000 1.005 41 T CB 1.650 70.568 68.868 0.083 0.000 1.136 41 T HN 0.446 nan 8.240 nan 0.000 0.498 42 F N 0.724 120.795 119.950 0.203 0.000 2.541 42 F HA 0.633 5.161 4.527 0.000 0.000 0.331 42 F C 1.656 177.469 175.800 0.021 0.000 1.057 42 F CA -1.373 56.741 58.000 0.190 0.000 0.975 42 F CB 1.674 40.777 39.000 0.172 0.000 1.246 42 F HN 0.648 nan 8.300 nan 0.000 0.484 43 K N 1.580 122.058 120.400 0.130 0.000 2.113 43 K HA -0.226 4.095 4.320 0.001 0.000 0.208 43 K C 1.474 177.976 176.600 -0.163 0.000 1.047 43 K CA 2.067 58.216 56.287 -0.230 0.000 0.928 43 K CB -0.396 32.075 32.500 -0.049 0.000 0.716 43 K HN 0.641 nan 8.250 nan 0.000 0.446 44 N N -0.671 118.033 118.700 0.006 0.000 2.571 44 N HA -0.011 4.729 4.740 0.001 0.000 0.189 44 N C 1.074 176.569 175.510 -0.025 0.000 1.154 44 N CA 1.238 54.284 53.050 -0.007 0.000 0.907 44 N CB -0.013 38.499 38.487 0.041 0.000 0.977 44 N HN 0.382 nan 8.380 nan 0.000 0.449 45 G N -1.309 107.470 108.800 -0.035 0.000 2.213 45 G HA2 -0.193 3.767 3.960 0.001 0.000 0.236 45 G HA3 -0.193 3.767 3.960 0.001 0.000 0.236 45 G C 0.233 175.109 174.900 -0.040 0.000 0.991 45 G CA 0.180 45.248 45.100 -0.054 0.000 0.629 45 G HN 0.819 nan 8.290 nan 0.000 0.517 46 A N 0.472 123.305 122.820 0.021 0.000 2.511 46 A HA 0.603 4.923 4.320 0.001 0.000 0.242 46 A C 0.560 178.041 177.584 -0.172 0.000 1.069 46 A CA 1.573 53.544 52.037 -0.110 0.000 0.763 46 A CB 0.275 19.303 19.000 0.047 0.000 1.001 46 A HN 0.864 nan 8.150 nan 0.000 0.498 47 T N 2.340 116.543 114.554 -0.585 0.000 2.861 47 T HA 0.669 5.020 4.350 0.001 0.000 0.287 47 T C -0.987 173.195 174.700 -0.864 0.000 1.003 47 T CA 0.035 61.858 62.100 -0.462 0.000 0.977 47 T CB 0.594 69.296 68.868 -0.277 0.000 0.996 47 T HN 0.393 nan 8.240 nan 0.000 0.448 48 F N 1.540 121.503 119.950 0.022 0.000 2.588 48 F HA 0.555 5.082 4.527 0.001 0.000 0.310 48 F C 0.050 175.875 175.800 0.042 0.000 1.082 48 F CA -1.143 56.886 58.000 0.048 0.000 0.929 48 F CB 2.074 41.129 39.000 0.092 0.000 1.254 48 F HN 0.483 nan 8.300 nan 0.000 0.455 49 Q N 0.315 120.262 119.800 0.244 0.000 2.387 49 Q HA 0.822 5.163 4.340 0.001 0.000 0.273 49 Q C -1.853 174.253 176.000 0.177 0.000 1.089 49 Q CA -1.157 54.738 55.803 0.153 0.000 0.824 49 Q CB 2.532 31.332 28.738 0.103 0.000 1.367 49 Q HN 0.439 nan 8.270 nan 0.000 0.443 50 V N 2.224 122.210 119.914 0.121 0.000 2.348 50 V HA 0.169 4.289 4.120 0.001 0.000 0.270 50 V C 0.008 176.162 176.094 0.100 0.000 1.037 50 V CA -0.497 61.876 62.300 0.121 0.000 0.872 50 V CB 0.727 32.605 31.823 0.091 0.000 1.002 50 V HN 0.771 nan 8.190 nan 0.000 0.464 51 E N 2.653 122.935 120.200 0.137 0.000 2.418 51 E HA 0.158 4.508 4.350 0.001 0.000 0.261 51 E C -0.280 176.375 176.600 0.092 0.000 1.070 51 E CA -0.382 56.094 56.400 0.126 0.000 0.931 51 E CB 1.043 30.853 29.700 0.184 0.000 0.954 51 E HN 0.473 nan 8.360 nan 0.000 0.439 52 V N 4.217 124.178 119.914 0.077 0.000 2.694 52 V HA -0.015 4.105 4.120 0.001 0.000 0.306 52 V C -1.981 174.178 176.094 0.107 0.000 1.054 52 V CA -0.984 61.352 62.300 0.059 0.000 1.161 52 V CB 0.045 31.893 31.823 0.043 0.000 0.916 52 V HN 0.612 nan 8.190 nan 0.000 0.490 53 P HA 0.348 nan 4.420 nan 0.000 0.268 53 P C 0.197 177.619 177.300 0.204 0.000 1.204 53 P CA 0.542 63.695 63.100 0.090 0.000 0.768 53 P CB 0.682 32.370 31.700 -0.020 0.000 0.842 54 G N 0.325 109.360 108.800 0.391 0.000 2.782 54 G HA2 0.358 4.318 3.960 0.001 0.000 0.304 54 G HA3 0.358 4.318 3.960 0.001 0.000 0.304 54 G C 0.668 175.589 174.900 0.035 0.000 1.315 54 G CA -0.184 44.983 45.100 0.112 0.000 0.791 54 G HN 0.326 nan 8.290 nan 0.000 0.519 55 S N -0.392 115.287 115.700 -0.036 0.000 2.507 55 S HA -0.137 4.333 4.470 0.001 0.000 0.235 55 S C 1.905 176.440 174.600 -0.108 0.000 0.988 55 S CA 1.735 59.906 58.200 -0.048 0.000 0.944 55 S CB -0.123 63.054 63.200 -0.038 0.000 0.762 55 S HN 0.671 nan 8.310 nan 0.000 0.526 56 Q N 1.268 120.927 119.800 -0.235 0.000 2.245 56 Q HA -0.003 4.337 4.340 0.001 0.000 0.201 56 Q C -0.095 175.711 176.000 -0.323 0.000 0.955 56 Q CA 0.958 56.564 55.803 -0.328 0.000 0.870 56 Q CB -0.929 27.509 28.738 -0.500 0.000 0.945 56 Q HN 0.762 nan 8.270 nan 0.000 0.461 57 H N 1.345 120.366 119.070 -0.083 0.000 2.511 57 H HA 0.435 4.991 4.556 0.001 0.000 0.346 57 H C 0.397 175.710 175.328 -0.024 0.000 1.128 57 H CA -0.601 55.411 56.048 -0.060 0.000 1.342 57 H CB 1.121 30.855 29.762 -0.048 0.000 1.470 57 H HN 0.276 nan 8.280 nan 0.000 0.546 58 I N -1.222 119.429 120.570 0.135 0.000 2.797 58 I HA 0.218 4.388 4.170 0.001 0.000 0.310 58 I C 0.311 176.474 176.117 0.077 0.000 0.990 58 I CA -0.845 60.506 61.300 0.085 0.000 1.228 58 I CB 1.243 39.288 38.000 0.074 0.000 1.406 58 I HN 0.461 nan 8.210 nan 0.000 0.534 59 D N 1.770 122.202 120.400 0.053 0.000 2.133 59 D HA -0.189 4.451 4.640 0.001 0.000 0.195 59 D C 2.292 178.613 176.300 0.034 0.000 0.997 59 D CA 2.154 56.177 54.000 0.038 0.000 0.840 59 D CB -0.210 40.608 40.800 0.030 0.000 0.947 59 D HN 0.791 nan 8.370 nan 0.000 0.452 60 S N 0.001 115.727 115.700 0.043 0.000 2.469 60 S HA -0.160 4.311 4.470 0.001 0.000 0.238 60 S C 1.707 176.329 174.600 0.037 0.000 0.998 60 S CA 0.692 58.916 58.200 0.040 0.000 0.957 60 S CB -0.314 62.916 63.200 0.050 0.000 0.764 60 S HN 0.328 nan 8.310 nan 0.000 0.514 61 Q N 0.786 120.610 119.800 0.041 0.000 2.389 61 Q HA 0.117 4.458 4.340 0.001 0.000 0.204 61 Q C 1.877 177.852 176.000 -0.041 0.000 0.944 61 Q CA 0.519 56.334 55.803 0.019 0.000 0.908 61 Q CB -0.078 28.688 28.738 0.047 0.000 1.002 61 Q HN 0.629 nan 8.270 nan 0.000 0.493 62 K N 1.093 121.473 120.400 -0.034 0.000 2.032 62 K HA -0.157 4.164 4.320 0.001 0.000 0.209 62 K C 1.899 178.476 176.600 -0.037 0.000 1.048 62 K CA 1.215 57.469 56.287 -0.053 0.000 0.927 62 K CB -0.018 32.466 32.500 -0.027 0.000 0.712 62 K HN 0.043 nan 8.250 nan 0.000 0.441 63 K N 0.438 120.830 120.400 -0.014 0.000 2.097 63 K HA -0.091 4.230 4.320 0.001 0.000 0.206 63 K C 2.215 178.812 176.600 -0.004 0.000 1.049 63 K CA 1.171 57.455 56.287 -0.005 0.000 0.933 63 K CB -0.109 32.393 32.500 0.003 0.000 0.717 63 K HN 0.159 nan 8.250 nan 0.000 0.442 64 A N 1.240 124.059 122.820 -0.003 0.000 1.930 64 A HA -0.108 4.213 4.320 0.001 0.000 0.217 64 A C 2.051 179.635 177.584 -0.000 0.000 1.175 64 A CA 1.083 53.123 52.037 0.006 0.000 0.627 64 A CB -0.459 18.553 19.000 0.021 0.000 0.815 64 A HN 0.159 nan 8.150 nan 0.000 0.443 65 I N -0.255 120.297 120.570 -0.031 0.000 2.226 65 I HA -0.219 3.952 4.170 0.001 0.000 0.245 65 I C 2.426 178.538 176.117 -0.010 0.000 1.100 65 I CA 1.216 62.492 61.300 -0.041 0.000 1.374 65 I CB -0.289 37.631 38.000 -0.132 0.000 1.057 65 I HN 0.278 nan 8.210 nan 0.000 0.413 66 E N 0.575 120.768 120.200 -0.012 0.000 2.051 66 E HA -0.249 4.101 4.350 0.001 0.000 0.192 66 E C 2.159 178.769 176.600 0.017 0.000 0.991 66 E CA 1.063 57.467 56.400 0.005 0.000 0.799 66 E CB -0.455 29.246 29.700 0.001 0.000 0.748 66 E HN 0.432 nan 8.360 nan 0.000 0.449 67 R N 0.246 120.754 120.500 0.013 0.000 2.105 67 R HA -0.148 4.193 4.340 0.001 0.000 0.239 67 R C 2.328 178.644 176.300 0.026 0.000 1.135 67 R CA 1.667 57.777 56.100 0.017 0.000 0.967 67 R CB -0.196 30.112 30.300 0.013 0.000 0.861 67 R HN 0.072 nan 8.270 nan 0.000 0.442 68 M N 1.178 120.797 119.600 0.032 0.000 2.117 68 M HA -0.135 4.346 4.480 0.001 0.000 0.262 68 M C 1.625 177.968 176.300 0.072 0.000 1.065 68 M CA 1.844 57.172 55.300 0.048 0.000 1.114 68 M CB 0.008 32.640 32.600 0.053 0.000 1.361 68 M HN 0.011 nan 8.290 nan 0.000 0.408 69 K N -0.173 120.274 120.400 0.079 0.000 2.097 69 K HA -0.152 4.168 4.320 0.001 0.000 0.206 69 K C 1.594 178.254 176.600 0.101 0.000 1.049 69 K CA 1.475 57.839 56.287 0.129 0.000 0.933 69 K CB -0.363 32.207 32.500 0.117 0.000 0.717 69 K HN 0.394 nan 8.250 nan 0.000 0.442 70 D N 0.243 120.672 120.400 0.049 0.000 2.097 70 D HA -0.125 4.516 4.640 0.001 0.000 0.195 70 D C 1.885 178.180 176.300 -0.008 0.000 0.989 70 D CA 1.377 55.383 54.000 0.010 0.000 0.827 70 D CB -0.514 40.290 40.800 0.006 0.000 0.966 70 D HN 0.113 nan 8.370 nan 0.000 0.456 71 T N 1.328 115.891 114.554 0.014 0.000 2.684 71 T HA -0.088 4.263 4.350 0.001 0.000 0.267 71 T C 2.210 176.919 174.700 0.015 0.000 1.036 71 T CA 0.640 62.748 62.100 0.013 0.000 1.148 71 T CB -0.306 68.577 68.868 0.025 0.000 0.863 71 T HN 0.125 nan 8.240 nan 0.000 0.436 72 L N 0.437 121.693 121.223 0.054 0.000 2.093 72 L HA -0.055 4.285 4.340 0.001 0.000 0.208 72 L C 2.847 179.674 176.870 -0.071 0.000 1.085 72 L CA 1.273 56.166 54.840 0.088 0.000 0.755 72 L CB -0.514 41.687 42.059 0.237 0.000 0.904 72 L HN 0.189 nan 8.230 nan 0.000 0.435 73 R N 0.813 121.139 120.500 -0.290 0.000 2.073 73 R HA -0.187 4.154 4.340 0.001 0.000 0.234 73 R C 2.354 178.500 176.300 -0.257 0.000 1.134 73 R CA 1.630 57.332 56.100 -0.663 0.000 0.952 73 R CB -0.265 29.686 30.300 -0.582 0.000 0.850 73 R HN 0.313 nan 8.270 nan 0.000 0.433 74 I N 0.537 121.025 120.570 -0.137 0.000 2.439 74 I HA -0.146 4.024 4.170 0.001 0.000 0.251 74 I C 2.126 178.208 176.117 -0.058 0.000 1.139 74 I CA 1.213 62.464 61.300 -0.082 0.000 1.438 74 I CB -0.142 37.824 38.000 -0.057 0.000 1.085 74 I HN 0.355 nan 8.210 nan 0.000 0.427 75 A N 0.361 123.163 122.820 -0.029 0.000 1.883 75 A HA -0.323 3.997 4.320 0.001 0.000 0.217 75 A C 2.233 179.810 177.584 -0.012 0.000 1.186 75 A CA 1.923 53.959 52.037 -0.003 0.000 0.624 75 A CB -1.259 17.765 19.000 0.040 0.000 0.822 75 A HN 0.630 nan 8.150 nan 0.000 0.444 76 Y N 0.529 120.767 120.300 -0.103 0.000 2.128 76 Y HA -0.185 4.366 4.550 0.000 0.000 0.284 76 Y C 1.922 177.761 175.900 -0.101 0.000 1.154 76 Y CA 2.026 60.063 58.100 -0.104 0.000 1.149 76 Y CB -0.332 38.042 38.460 -0.143 0.000 0.976 76 Y HN 0.213 nan 8.280 nan 0.000 0.505 77 L N -0.529 120.554 121.223 -0.234 0.000 2.217 77 L HA -0.122 4.218 4.340 0.001 0.000 0.211 77 L C 2.206 178.936 176.870 -0.235 0.000 1.107 77 L CA 1.613 56.286 54.840 -0.278 0.000 0.783 77 L CB -0.689 41.305 42.059 -0.109 0.000 0.919 77 L HN 0.377 nan 8.230 nan 0.000 0.442 78 T N -4.625 109.828 114.554 -0.168 0.000 3.081 78 T HA 0.059 4.410 4.350 0.001 0.000 0.250 78 T C 0.672 175.300 174.700 -0.120 0.000 1.100 78 T CA -0.111 61.918 62.100 -0.117 0.000 1.038 78 T CB 0.009 68.834 68.868 -0.071 0.000 0.962 78 T HN 0.380 nan 8.240 nan 0.000 0.516 79 E N 0.274 120.371 120.200 -0.170 0.000 2.791 79 E HA -0.173 4.177 4.350 0.001 0.000 0.271 79 E C 0.258 176.833 176.600 -0.043 0.000 1.044 79 E CA 0.086 56.413 56.400 -0.122 0.000 0.814 79 E CB -2.208 27.425 29.700 -0.112 0.000 1.400 79 E HN 0.835 nan 8.360 nan 0.000 0.423 80 A N 1.514 124.318 122.820 -0.027 0.000 2.477 80 A HA 0.205 4.525 4.320 0.001 0.000 0.246 80 A C 0.462 178.074 177.584 0.046 0.000 1.078 80 A CA 0.206 52.247 52.037 0.007 0.000 0.770 80 A CB 0.453 19.458 19.000 0.007 0.000 1.011 80 A HN 0.231 nan 8.150 nan 0.000 0.494 81 K N 2.573 123.001 120.400 0.048 0.000 2.379 81 K HA 0.350 4.670 4.320 0.001 0.000 0.284 81 K C -0.735 175.914 176.600 0.082 0.000 1.044 81 K CA -0.259 56.073 56.287 0.076 0.000 0.974 81 K CB 0.392 32.922 32.500 0.049 0.000 0.962 81 K HN 0.420 nan 8.250 nan 0.000 0.474 82 V N 5.106 125.100 119.914 0.133 0.000 2.461 82 V HA 0.021 4.141 4.120 0.001 0.000 0.275 82 V C 1.296 177.399 176.094 0.015 0.000 1.047 82 V CA -0.151 62.208 62.300 0.099 0.000 0.955 82 V CB 1.146 33.096 31.823 0.211 0.000 0.988 82 V HN 0.986 nan 8.190 nan 0.000 0.471 83 E N 4.618 124.812 120.200 -0.010 0.000 2.022 83 E HA 0.046 4.396 4.350 0.001 0.000 0.190 83 E C 0.297 176.853 176.600 -0.073 0.000 0.973 83 E CA 0.787 57.167 56.400 -0.034 0.000 0.816 83 E CB 0.398 30.084 29.700 -0.023 0.000 0.781 83 E HN 0.653 nan 8.360 nan 0.000 0.456 84 K N 0.002 120.357 120.400 -0.076 0.000 2.443 84 K HA 0.516 4.836 4.320 0.001 0.000 0.251 84 K C -1.153 175.372 176.600 -0.124 0.000 0.972 84 K CA -0.598 55.630 56.287 -0.099 0.000 0.833 84 K CB 2.314 34.772 32.500 -0.071 0.000 1.317 84 K HN 0.036 nan 8.250 nan 0.000 0.441 85 L N 1.208 122.334 121.223 -0.162 0.000 2.362 85 L HA 0.473 4.813 4.340 0.001 0.000 0.275 85 L C -0.810 175.989 176.870 -0.119 0.000 0.998 85 L CA -1.045 53.677 54.840 -0.196 0.000 0.820 85 L CB 1.939 43.739 42.059 -0.433 0.000 1.270 85 L HN 0.689 nan 8.230 nan 0.000 0.415 86 C N 5.062 124.276 119.300 -0.143 0.000 2.307 86 C HA 0.797 5.257 4.460 0.001 0.000 0.340 86 C C 0.064 174.914 174.990 -0.233 0.000 1.275 86 C CA -0.404 58.508 59.018 -0.175 0.000 1.811 86 C CB 0.134 27.739 27.740 -0.225 0.000 2.372 86 C HN 0.624 nan 8.230 nan 0.000 0.531 87 V N 4.527 124.338 119.914 -0.171 0.000 2.962 87 V HA 0.694 4.814 4.120 0.001 0.000 0.313 87 V C -0.905 175.066 176.094 -0.204 0.000 1.099 87 V CA -0.874 61.369 62.300 -0.096 0.000 0.971 87 V CB 1.720 33.702 31.823 0.264 0.000 1.028 87 V HN 0.929 nan 8.190 nan 0.000 0.430 88 W N 3.495 124.816 121.300 0.034 0.000 2.322 88 W HA 0.345 5.005 4.660 0.000 0.000 0.307 88 W C 0.488 176.943 176.519 -0.106 0.000 1.220 88 W CA -0.116 57.221 57.345 -0.014 0.000 1.210 88 W CB 1.447 30.913 29.460 0.009 0.000 1.223 88 W HN 1.014 nan 8.180 nan 0.000 0.511 89 N N 1.217 119.897 118.700 -0.034 0.000 2.268 89 N HA -0.144 4.596 4.740 0.001 0.000 0.204 89 N C 0.392 175.866 175.510 -0.059 0.000 1.124 89 N CA 0.059 52.877 53.050 -0.386 0.000 0.838 89 N CB -0.478 37.749 38.487 -0.433 0.000 0.994 89 N HN 0.270 nan 8.380 nan 0.000 0.489 90 N N 0.131 118.876 118.700 0.075 0.000 2.268 90 N HA 0.033 4.773 4.740 0.001 0.000 0.204 90 N C -0.486 175.080 175.510 0.092 0.000 1.124 90 N CA 0.067 53.166 53.050 0.082 0.000 0.838 90 N CB 0.328 38.858 38.487 0.071 0.000 0.994 90 N HN -0.002 nan 8.380 nan 0.000 0.489 91 K N -0.179 120.309 120.400 0.147 0.000 2.395 91 K HA 0.507 4.828 4.320 0.001 0.000 0.247 91 K C -0.865 175.866 176.600 0.219 0.000 0.973 91 K CA -0.411 55.966 56.287 0.149 0.000 0.828 91 K CB 1.889 34.478 32.500 0.149 0.000 1.272 91 K HN -0.079 nan 8.250 nan 0.000 0.439 92 T N 2.497 117.134 114.554 0.139 0.000 2.928 92 T HA 0.408 4.759 4.350 0.001 0.000 0.296 92 T C -2.477 172.249 174.700 0.043 0.000 1.000 92 T CA -1.257 60.899 62.100 0.094 0.000 0.989 92 T CB 1.739 70.634 68.868 0.045 0.000 1.005 92 T HN 0.269 nan 8.240 nan 0.000 0.442 93 P HA 0.176 nan 4.420 nan 0.000 0.269 93 P C -0.178 177.204 177.300 0.136 0.000 1.217 93 P CA -0.384 62.694 63.100 -0.036 0.000 0.783 93 P CB 0.300 31.954 31.700 -0.077 0.000 0.898 94 H N -0.304 118.785 119.070 0.033 0.000 3.038 94 H HA 0.254 4.810 4.556 0.001 0.000 0.338 94 H C 0.404 175.901 175.328 0.281 0.000 1.041 94 H CA -0.135 56.026 56.048 0.188 0.000 1.394 94 H CB -0.276 29.646 29.762 0.267 0.000 1.357 94 H HN 0.393 nan 8.280 nan 0.000 0.600 95 A N 4.841 127.930 122.820 0.448 0.000 2.274 95 A HA 0.377 4.698 4.320 0.001 0.000 0.309 95 A C 0.367 178.212 177.584 0.436 0.000 1.226 95 A CA -0.695 51.599 52.037 0.429 0.000 0.853 95 A CB 0.028 19.293 19.000 0.442 0.000 1.146 95 A HN 0.695 nan 8.150 nan 0.000 0.518 96 I N 2.554 123.316 120.570 0.319 0.000 2.533 96 I HA 0.143 4.314 4.170 0.001 0.000 0.284 96 I C 1.331 177.523 176.117 0.126 0.000 1.109 96 I CA 0.160 61.551 61.300 0.152 0.000 1.412 96 I CB 1.417 39.483 38.000 0.110 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.465 128.152 122.820 -0.222 0.000 1.993 97 A HA 0.691 5.012 4.320 0.001 0.000 0.207 97 A C 0.832 178.274 177.584 -0.236 0.000 1.224 97 A CA 0.762 52.523 52.037 -0.460 0.000 0.749 97 A CB 0.262 18.456 19.000 -1.344 0.000 0.884 97 A HN 0.757 nan 8.150 nan 0.000 0.467 98 A N -1.146 121.554 122.820 -0.201 0.000 2.612 98 A HA 0.687 5.007 4.320 0.001 0.000 0.293 98 A C -1.350 176.176 177.584 -0.096 0.000 1.075 98 A CA -0.255 51.710 52.037 -0.120 0.000 0.680 98 A CB 0.694 19.615 19.000 -0.131 0.000 1.279 98 A HN 0.694 nan 8.150 nan 0.000 0.411 99 I N 0.919 121.454 120.570 -0.058 0.000 2.686 99 I HA 0.682 4.853 4.170 0.001 0.000 0.295 99 I C -0.358 175.739 176.117 -0.032 0.000 1.114 99 I CA -0.304 60.968 61.300 -0.046 0.000 1.038 99 I CB 2.266 40.259 38.000 -0.012 0.000 1.238 99 I HN 0.887 nan 8.210 nan 0.000 0.420 100 S N 7.181 122.861 115.700 -0.033 0.000 2.513 100 S HA 0.739 5.209 4.470 0.001 0.000 0.299 100 S C -0.835 173.759 174.600 -0.009 0.000 1.087 100 S CA -0.885 57.303 58.200 -0.021 0.000 1.012 100 S CB 1.854 65.037 63.200 -0.028 0.000 1.044 100 S HN 0.614 nan 8.310 nan 0.000 0.485 101 M N 2.391 121.991 119.600 -0.000 0.000 2.321 101 M HA 0.762 5.242 4.480 0.001 0.000 0.315 101 M C -0.594 175.709 176.300 0.004 0.000 1.052 101 M CA -0.520 54.786 55.300 0.010 0.000 0.936 101 M CB 2.222 34.832 32.600 0.017 0.000 1.639 101 M HN 1.006 nan 8.290 nan 0.000 0.433 102 A N 2.217 125.041 122.820 0.006 0.000 2.589 102 A HA 0.662 4.982 4.320 0.001 0.000 0.296 102 A C -0.786 176.802 177.584 0.006 0.000 1.062 102 A CA -1.063 50.976 52.037 0.002 0.000 0.686 102 A CB 1.106 20.104 19.000 -0.002 0.000 1.282 102 A HN 0.935 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667