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 1brh_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YAQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.083 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.096 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.271 123.785 120.570 -0.093 0.000 2.322 4 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 4 I C -0.002 176.096 176.117 -0.033 0.000 1.060 4 I CA -0.064 61.205 61.300 -0.052 0.000 1.309 4 I CB 1.105 39.056 38.000 -0.082 0.000 1.415 4 I HN 0.883 nan 8.210 nan 0.000 0.492 5 N N 3.571 122.255 118.700 -0.027 0.000 2.381 5 N HA 0.005 4.745 4.740 -0.000 0.000 0.257 5 N C -0.231 175.242 175.510 -0.061 0.000 1.409 5 N CA -0.443 52.599 53.050 -0.014 0.000 0.836 5 N CB 0.211 38.649 38.487 -0.082 0.000 1.384 5 N HN 0.515 nan 8.380 nan 0.000 0.490 6 T N -3.240 111.283 114.554 -0.051 0.000 2.944 6 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 6 T C 0.960 175.615 174.700 -0.076 0.000 1.010 6 T CA -0.574 61.471 62.100 -0.091 0.000 1.025 6 T CB 0.700 69.566 68.868 -0.004 0.000 1.079 6 T HN -0.147 nan 8.240 nan 0.000 0.516 7 F N 0.841 120.824 119.950 0.055 0.000 2.091 7 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 7 F C 2.380 178.214 175.800 0.056 0.000 1.103 7 F CA 1.668 59.702 58.000 0.058 0.000 1.228 7 F CB -0.575 38.452 39.000 0.044 0.000 0.984 7 F HN 0.613 nan 8.300 nan 0.000 0.477 8 D N -0.520 120.023 120.400 0.239 0.000 2.117 8 D HA -0.088 4.551 4.640 -0.000 0.000 0.198 8 D C 2.518 178.887 176.300 0.115 0.000 0.982 8 D CA 1.441 55.529 54.000 0.147 0.000 0.828 8 D CB -0.819 40.045 40.800 0.106 0.000 0.967 8 D HN 0.355 nan 8.370 nan 0.000 0.464 9 G N 0.884 109.743 108.800 0.099 0.000 2.418 9 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 9 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 9 G C 1.869 176.844 174.900 0.126 0.000 1.158 9 G CA 0.619 45.778 45.100 0.100 0.000 0.771 9 G HN 0.213 nan 8.290 nan 0.000 0.545 10 V N 1.360 121.334 119.914 0.100 0.000 2.453 10 V HA -0.021 4.099 4.120 -0.000 0.000 0.247 10 V C 3.274 179.431 176.094 0.104 0.000 1.048 10 V CA 1.762 64.111 62.300 0.082 0.000 1.049 10 V CB -0.648 31.203 31.823 0.046 0.000 0.672 10 V HN 0.460 nan 8.190 nan 0.000 0.457 11 A N 0.043 122.940 122.820 0.128 0.000 1.902 11 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 11 A C 1.984 179.609 177.584 0.067 0.000 1.181 11 A CA 2.037 54.147 52.037 0.121 0.000 0.623 11 A CB -0.539 18.544 19.000 0.139 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 D N -1.950 118.487 120.400 0.061 0.000 2.149 12 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 12 D C 1.662 177.933 176.300 -0.049 0.000 0.972 12 D CA 1.189 55.184 54.000 -0.008 0.000 0.835 12 D CB -0.392 40.412 40.800 0.007 0.000 0.966 12 D HN 0.562 nan 8.370 nan 0.000 0.476 13 Y N 1.825 122.089 120.300 -0.060 0.000 2.163 13 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 13 Y C 2.291 178.101 175.900 -0.150 0.000 1.136 13 Y CA 1.574 59.665 58.100 -0.015 0.000 1.147 13 Y CB -0.430 38.070 38.460 0.068 0.000 0.987 13 Y HN -0.059 nan 8.280 nan 0.000 0.509 14 A N -0.072 122.795 122.820 0.078 0.000 1.902 14 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 14 A C 2.147 179.386 177.584 -0.576 0.000 1.181 14 A CA 1.810 53.748 52.037 -0.165 0.000 0.623 14 A CB -0.702 18.234 19.000 -0.107 0.000 0.818 14 A HN 0.635 nan 8.150 nan 0.000 0.443 15 Q N -1.098 118.465 119.800 -0.395 0.000 2.224 15 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 15 Q C 1.794 177.325 176.000 -0.781 0.000 0.970 15 Q CA 1.729 57.254 55.803 -0.463 0.000 0.865 15 Q CB -0.067 28.579 28.738 -0.154 0.000 0.922 15 Q HN 0.731 nan 8.270 nan 0.000 0.445 16 T N -0.989 113.031 114.554 -0.890 0.000 3.004 16 T HA -0.017 4.333 4.350 -0.000 0.000 0.243 16 T C 0.917 174.740 174.700 -1.462 0.000 1.020 16 T CA 0.650 62.095 62.100 -1.092 0.000 1.145 16 T CB -0.094 68.045 68.868 -1.215 0.000 0.876 16 T HN 0.246 nan 8.240 nan 0.000 0.449 17 Y N 0.445 120.191 120.300 -0.923 0.000 2.462 17 Y HA 0.267 4.817 4.550 -0.000 0.000 0.261 17 Y C 0.456 175.946 175.900 -0.683 0.000 1.146 17 Y CA -0.788 56.865 58.100 -0.745 0.000 1.283 17 Y CB -0.735 37.328 38.460 -0.662 0.000 1.090 17 Y HN 0.397 nan 8.280 nan 0.000 0.526 18 H N -1.007 117.737 119.070 -0.543 0.000 2.770 18 H HA 0.002 4.557 4.556 -0.000 0.000 0.309 18 H C 0.265 175.555 175.328 -0.064 0.000 1.206 18 H CA 0.696 56.285 56.048 -0.765 0.000 1.147 18 H CB -1.943 27.539 29.762 -0.466 0.000 1.422 18 H HN 0.406 nan 8.280 nan 0.000 0.420 19 K N -0.125 120.309 120.400 0.057 0.000 2.711 19 K HA 0.674 4.994 4.320 -0.000 0.000 0.294 19 K C -1.000 175.690 176.600 0.150 0.000 1.037 19 K CA -0.358 56.045 56.287 0.193 0.000 0.858 19 K CB 1.004 33.626 32.500 0.203 0.000 1.521 19 K HN 0.135 nan 8.250 nan 0.000 0.386 20 L N 2.010 123.268 121.223 0.059 0.000 2.421 20 L HA 0.535 4.875 4.340 -0.000 0.000 0.263 20 L C -1.759 175.060 176.870 -0.084 0.000 1.122 20 L CA -1.950 52.838 54.840 -0.087 0.000 0.804 20 L CB 1.407 43.337 42.059 -0.214 0.000 1.150 20 L HN 0.649 nan 8.230 nan 0.000 0.457 21 P HA -0.018 nan 4.420 nan 0.000 0.270 21 P C -0.212 177.045 177.300 -0.071 0.000 1.227 21 P CA -0.211 62.564 63.100 -0.542 0.000 0.788 21 P CB 0.513 31.813 31.700 -0.667 0.000 0.926 22 D N 0.291 120.645 120.400 -0.076 0.000 2.309 22 D HA -0.119 4.520 4.640 -0.000 0.000 0.212 22 D C 1.159 177.430 176.300 -0.049 0.000 0.968 22 D CA 0.892 54.879 54.000 -0.023 0.000 0.882 22 D CB -0.324 40.458 40.800 -0.030 0.000 0.918 22 D HN 0.509 nan 8.370 nan 0.000 0.503 23 N N -0.004 118.621 118.700 -0.125 0.000 2.449 23 N HA -0.144 4.595 4.740 -0.000 0.000 0.191 23 N C -0.234 175.049 175.510 -0.380 0.000 1.161 23 N CA 0.019 52.925 53.050 -0.239 0.000 0.863 23 N CB -0.267 38.035 38.487 -0.309 0.000 0.980 23 N HN 0.146 nan 8.380 nan 0.000 0.458 24 Y N 1.230 121.487 120.300 -0.072 0.000 2.361 24 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 24 Y C 0.662 176.534 175.900 -0.046 0.000 1.101 24 Y CA -1.066 56.998 58.100 -0.059 0.000 1.137 24 Y CB 1.421 39.861 38.460 -0.034 0.000 1.207 24 Y HN -0.024 nan 8.280 nan 0.000 0.463 25 I N -0.900 119.725 120.570 0.091 0.000 2.769 25 I HA 0.665 4.834 4.170 -0.000 0.000 0.298 25 I C -0.245 175.896 176.117 0.040 0.000 1.128 25 I CA -1.133 60.191 61.300 0.041 0.000 1.031 25 I CB 2.233 40.219 38.000 -0.022 0.000 1.235 25 I HN 0.553 nan 8.210 nan 0.000 0.423 26 T N 0.452 115.037 114.554 0.052 0.000 2.788 26 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 26 T C 0.794 175.511 174.700 0.029 0.000 1.007 26 T CA -0.412 61.723 62.100 0.057 0.000 1.005 26 T CB 1.367 70.282 68.868 0.077 0.000 1.012 26 T HN 0.789 nan 8.240 nan 0.000 0.530 27 K N 0.294 120.733 120.400 0.065 0.000 2.103 27 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 27 K C 2.745 179.470 176.600 0.209 0.000 1.048 27 K CA 1.483 57.858 56.287 0.147 0.000 0.930 27 K CB -0.382 32.270 32.500 0.253 0.000 0.716 27 K HN 0.520 nan 8.250 nan 0.000 0.444 28 S N 0.696 116.483 115.700 0.145 0.000 2.368 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 28 S C 1.637 176.304 174.600 0.111 0.000 1.030 28 S CA 1.277 59.552 58.200 0.126 0.000 0.999 28 S CB -0.113 63.142 63.200 0.092 0.000 0.844 28 S HN 0.324 nan 8.310 nan 0.000 0.459 29 E N 1.030 121.281 120.200 0.084 0.000 2.106 29 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 29 E C 2.310 178.955 176.600 0.075 0.000 0.984 29 E CA 0.923 57.362 56.400 0.066 0.000 0.806 29 E CB -0.212 29.514 29.700 0.043 0.000 0.750 29 E HN 0.495 nan 8.360 nan 0.000 0.458 30 A N 1.374 124.238 122.820 0.073 0.000 1.877 30 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 30 A C 2.080 179.831 177.584 0.278 0.000 1.186 30 A CA 1.390 53.477 52.037 0.083 0.000 0.620 30 A CB -0.460 18.444 19.000 -0.160 0.000 0.822 30 A HN 0.168 nan 8.150 nan 0.000 0.443 31 Q N -0.654 119.352 119.800 0.342 0.000 2.135 31 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 31 Q C 2.272 178.367 176.000 0.158 0.000 0.981 31 Q CA 1.398 57.366 55.803 0.274 0.000 0.856 31 Q CB -0.404 28.458 28.738 0.208 0.000 0.902 31 Q HN 0.681 nan 8.270 nan 0.000 0.425 32 A N 0.452 123.346 122.820 0.123 0.000 2.172 32 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 32 A C 1.775 179.405 177.584 0.076 0.000 1.154 32 A CA 0.775 52.861 52.037 0.083 0.000 0.701 32 A CB -0.239 18.801 19.000 0.067 0.000 0.789 32 A HN 0.275 nan 8.150 nan 0.000 0.465 33 L N -1.962 119.318 121.223 0.095 0.000 2.585 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.226 33 L C 1.546 178.474 176.870 0.096 0.000 1.113 33 L CA 0.604 55.493 54.840 0.081 0.000 0.876 33 L CB 0.187 42.288 42.059 0.070 0.000 1.072 33 L HN 0.531 nan 8.230 nan 0.000 0.468 34 G N -1.099 107.773 108.800 0.120 0.000 2.154 34 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.186 34 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.186 34 G C -0.280 174.716 174.900 0.161 0.000 1.000 34 G CA -0.459 44.706 45.100 0.107 0.000 0.664 34 G HN 0.241 nan 8.290 nan 0.000 0.513 35 W N 1.677 122.983 121.300 0.009 0.000 2.303 35 W HA 0.554 5.214 4.660 -0.000 0.000 0.318 35 W C -0.229 176.299 176.519 0.015 0.000 1.362 35 W CA -0.712 56.637 57.345 0.008 0.000 1.234 35 W CB 0.980 30.444 29.460 0.006 0.000 1.248 35 W HN 0.258 nan 8.180 nan 0.000 0.546 36 V N 9.343 129.029 119.914 -0.382 0.000 2.304 36 V HA 0.285 4.404 4.120 -0.000 0.000 0.278 36 V C 1.095 176.734 176.094 -0.758 0.000 1.018 36 V CA -0.005 62.003 62.300 -0.486 0.000 0.814 36 V CB 0.287 31.992 31.823 -0.196 0.000 1.021 36 V HN 0.868 nan 8.190 nan 0.000 0.440 37 A N 3.611 125.755 122.820 -1.126 0.000 1.948 37 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 37 A C 2.198 179.720 177.584 -0.103 0.000 1.177 37 A CA 2.353 53.961 52.037 -0.716 0.000 0.636 37 A CB -0.271 18.354 19.000 -0.626 0.000 0.815 37 A HN 0.693 nan 8.150 nan 0.000 0.449 38 S N -0.629 115.012 115.700 -0.097 0.000 2.547 38 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 38 S C 1.521 176.236 174.600 0.193 0.000 0.980 38 S CA 1.123 59.388 58.200 0.108 0.000 0.941 38 S CB -0.059 63.155 63.200 0.023 0.000 0.763 38 S HN 0.624 nan 8.310 nan 0.000 0.532 39 K N 0.117 120.522 120.400 0.008 0.000 2.355 39 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 39 K C 0.999 177.374 176.600 -0.376 0.000 1.039 39 K CA 0.367 56.598 56.287 -0.093 0.000 1.075 39 K CB 0.532 32.988 32.500 -0.073 0.000 0.870 39 K HN 0.314 nan 8.250 nan 0.000 0.540 40 G N 3.910 112.463 108.800 -0.412 0.000 2.323 40 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.292 40 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.292 40 G C 0.062 174.887 174.900 -0.126 0.000 1.040 40 G CA 0.703 45.488 45.100 -0.525 0.000 0.942 40 G HN 0.496 nan 8.290 nan 0.000 0.506 41 N N -0.518 118.230 118.700 0.080 0.000 2.273 41 N HA 0.218 4.958 4.740 -0.000 0.000 0.231 41 N C 1.620 177.276 175.510 0.243 0.000 1.134 41 N CA 0.096 53.220 53.050 0.123 0.000 0.856 41 N CB 0.212 38.742 38.487 0.072 0.000 1.068 41 N HN 0.384 nan 8.380 nan 0.000 0.510 42 L N 1.221 122.647 121.223 0.338 0.000 1.990 42 L HA -0.067 4.273 4.340 -0.000 0.000 0.213 42 L C 2.260 179.189 176.870 0.097 0.000 1.072 42 L CA 2.145 57.046 54.840 0.102 0.000 0.755 42 L CB -0.965 40.925 42.059 -0.282 0.000 0.889 42 L HN 0.300 nan 8.230 nan 0.000 0.432 43 A N -1.274 121.643 122.820 0.162 0.000 2.019 43 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 43 A C 1.939 179.547 177.584 0.040 0.000 1.164 43 A CA 1.815 53.905 52.037 0.087 0.000 0.644 43 A CB -0.701 18.319 19.000 0.034 0.000 0.805 43 A HN 0.587 nan 8.150 nan 0.000 0.449 44 D N -0.440 119.990 120.400 0.050 0.000 2.162 44 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 44 D C 2.229 178.552 176.300 0.039 0.000 0.967 44 D CA 1.813 55.833 54.000 0.034 0.000 0.840 44 D CB -0.289 40.530 40.800 0.033 0.000 0.972 44 D HN 0.476 nan 8.370 nan 0.000 0.482 45 V N -1.324 118.628 119.914 0.062 0.000 2.725 45 V HA 0.349 4.469 4.120 -0.000 0.000 0.247 45 V C 0.982 177.096 176.094 0.034 0.000 1.058 45 V CA 1.000 63.335 62.300 0.058 0.000 1.080 45 V CB -0.239 31.642 31.823 0.096 0.000 0.713 45 V HN 0.075 nan 8.190 nan 0.000 0.465 46 A N 1.567 124.398 122.820 0.019 0.000 3.082 46 A HA 0.745 5.065 4.320 -0.000 0.000 0.328 46 A C -2.853 174.722 177.584 -0.015 0.000 1.089 46 A CA -1.427 50.605 52.037 -0.008 0.000 0.802 46 A CB 0.039 19.020 19.000 -0.032 0.000 1.138 46 A HN 0.404 nan 8.150 nan 0.000 0.474 47 P HA 0.231 nan 4.420 nan 0.000 0.262 47 P C 1.222 178.501 177.300 -0.035 0.000 1.182 47 P CA 2.147 65.236 63.100 -0.019 0.000 0.761 47 P CB 0.697 32.385 31.700 -0.019 0.000 0.795 48 G N 1.391 110.166 108.800 -0.042 0.000 2.199 48 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 48 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 48 G C 0.188 175.031 174.900 -0.094 0.000 0.982 48 G CA -0.048 45.012 45.100 -0.067 0.000 0.632 48 G HN 0.503 nan 8.290 nan 0.000 0.529 49 K N 0.581 120.933 120.400 -0.081 0.000 2.095 49 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 49 K C -0.060 176.450 176.600 -0.151 0.000 0.977 49 K CA -0.329 55.869 56.287 -0.148 0.000 0.900 49 K CB 1.610 34.029 32.500 -0.135 0.000 1.060 49 K HN 0.141 nan 8.250 nan 0.000 0.449 50 S N 0.844 116.360 115.700 -0.306 0.000 2.570 50 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 50 S C -0.283 174.162 174.600 -0.258 0.000 1.099 50 S CA -0.803 57.192 58.200 -0.341 0.000 0.913 50 S CB 1.205 64.122 63.200 -0.471 0.000 1.085 50 S HN 0.300 nan 8.310 nan 0.000 0.480 51 I N 2.623 123.034 120.570 -0.265 0.000 2.496 51 I HA 0.518 4.688 4.170 -0.000 0.000 0.285 51 I C 0.882 177.103 176.117 0.174 0.000 1.080 51 I CA 0.503 61.714 61.300 -0.148 0.000 1.404 51 I CB -0.011 37.827 38.000 -0.269 0.000 1.403 51 I HN 0.795 nan 8.210 nan 0.000 0.539 52 G N 2.685 111.618 108.800 0.223 0.000 2.616 52 G HA2 0.510 4.470 3.960 -0.000 0.000 0.294 52 G HA3 0.510 4.470 3.960 -0.000 0.000 0.294 52 G C -0.020 174.960 174.900 0.133 0.000 1.489 52 G CA 0.095 45.308 45.100 0.188 0.000 0.836 52 G HN 0.924 nan 8.290 nan 0.000 0.527 53 G N -0.054 108.829 108.800 0.138 0.000 2.179 53 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 53 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 53 G C -0.072 174.901 174.900 0.122 0.000 0.990 53 G CA 0.308 45.515 45.100 0.178 0.000 0.646 53 G HN 0.790 nan 8.290 nan 0.000 0.517 54 D N 0.350 120.814 120.400 0.107 0.000 2.339 54 D HA 0.400 5.039 4.640 -0.000 0.000 0.245 54 D C 1.129 177.471 176.300 0.072 0.000 1.115 54 D CA -0.133 53.922 54.000 0.092 0.000 0.917 54 D CB 1.245 42.110 40.800 0.108 0.000 1.192 54 D HN 0.264 nan 8.370 nan 0.000 0.428 55 I N 1.163 121.766 120.570 0.056 0.000 2.692 55 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 55 I C 0.251 176.433 176.117 0.109 0.000 1.159 55 I CA 0.000 61.331 61.300 0.050 0.000 1.423 55 I CB 0.294 38.305 38.000 0.019 0.000 1.380 55 I HN 0.190 nan 8.210 nan 0.000 0.580 56 F N 5.494 125.428 119.950 -0.027 0.000 2.415 56 F HA 0.221 4.748 4.527 -0.000 0.000 0.348 56 F C 1.352 177.124 175.800 -0.048 0.000 1.119 56 F CA -0.432 57.538 58.000 -0.049 0.000 1.069 56 F CB 1.486 40.457 39.000 -0.048 0.000 1.124 56 F HN 0.575 nan 8.300 nan 0.000 0.472 57 S N 3.687 119.019 115.700 -0.613 0.000 2.402 57 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 57 S C 1.097 175.472 174.600 -0.375 0.000 1.021 57 S CA 1.198 59.158 58.200 -0.400 0.000 0.974 57 S CB -0.559 62.444 63.200 -0.329 0.000 0.800 57 S HN 0.914 nan 8.310 nan 0.000 0.484 58 N N 0.474 118.763 118.700 -0.685 0.000 2.754 58 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 58 N C 0.792 176.171 175.510 -0.219 0.000 1.093 58 N CA 1.377 54.227 53.050 -0.333 0.000 0.699 58 N CB -2.043 36.361 38.487 -0.139 0.000 1.016 58 N HN 0.705 nan 8.380 nan 0.000 0.552 59 R N 0.590 120.935 120.500 -0.257 0.000 2.081 59 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 59 R C 1.720 177.956 176.300 -0.107 0.000 1.131 59 R CA 1.903 57.908 56.100 -0.158 0.000 0.960 59 R CB -1.098 nan 30.300 nan 0.000 0.856 59 R HN 0.753 nan 8.270 nan 0.000 0.436 60 E N 0.002 120.140 120.200 -0.104 0.000 2.526 60 E HA 0.093 4.443 4.350 -0.000 0.000 0.198 60 E C 0.882 177.460 176.600 -0.036 0.000 1.091 60 E CA 0.142 56.514 56.400 -0.047 0.000 0.880 60 E CB -0.163 29.534 29.700 -0.005 0.000 0.873 60 E HN 0.710 nan 8.360 nan 0.000 0.527 61 G N 2.599 111.359 108.800 -0.066 0.000 2.416 61 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.301 61 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.301 61 G C 0.761 175.608 174.900 -0.088 0.000 0.985 61 G CA 0.797 45.852 45.100 -0.074 0.000 0.934 61 G HN 0.302 nan 8.290 nan 0.000 0.513 62 K N -1.330 119.010 120.400 -0.099 0.000 2.366 62 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 62 K C 1.174 177.566 176.600 -0.346 0.000 1.044 62 K CA 0.417 56.649 56.287 -0.092 0.000 0.973 62 K CB 0.290 32.868 32.500 0.131 0.000 0.767 62 K HN 0.460 nan 8.250 nan 0.000 0.475 63 L N 2.120 123.005 121.223 -0.564 0.000 2.331 63 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 63 L C -2.364 174.270 176.870 -0.395 0.000 1.022 63 L CA -2.582 51.720 54.840 -0.897 0.000 0.812 63 L CB 1.155 42.173 42.059 -1.736 0.000 1.257 63 L HN -0.163 nan 8.230 nan 0.000 0.435 64 P HA 0.102 nan 4.420 nan 0.000 0.271 64 P C -0.168 177.280 177.300 0.247 0.000 1.226 64 P CA -0.088 63.059 63.100 0.079 0.000 0.765 64 P CB 0.720 32.521 31.700 0.168 0.000 0.835 65 G N 2.374 111.264 108.800 0.150 0.000 2.547 65 G HA2 0.581 4.540 3.960 -0.000 0.000 0.291 65 G HA3 0.581 4.540 3.960 -0.000 0.000 0.291 65 G C -0.877 174.072 174.900 0.081 0.000 1.211 65 G CA -0.453 44.732 45.100 0.142 0.000 0.950 65 G HN 0.595 nan 8.290 nan 0.000 0.504 66 K N -0.781 119.640 120.400 0.035 0.000 2.619 66 K HA 0.409 4.729 4.320 -0.000 0.000 0.279 66 K C -0.022 176.561 176.600 -0.029 0.000 1.071 66 K CA -0.088 56.198 56.287 -0.001 0.000 1.039 66 K CB 0.052 32.544 32.500 -0.013 0.000 1.392 66 K HN 1.059 nan 8.250 nan 0.000 0.427 67 S N 1.416 117.103 115.700 -0.022 0.000 2.715 67 S HA 0.256 4.726 4.470 -0.000 0.000 0.318 67 S C 1.267 175.836 174.600 -0.051 0.000 1.242 67 S CA 1.586 59.768 58.200 -0.030 0.000 1.044 67 S CB -0.374 nan 63.200 nan 0.000 0.760 67 S HN 1.507 nan 8.310 nan 0.000 0.501 68 G N 1.317 110.083 108.800 -0.056 0.000 2.155 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 68 G C 0.178 175.004 174.900 -0.124 0.000 0.983 68 G CA 0.595 45.649 45.100 -0.076 0.000 0.676 68 G HN 1.177 nan 8.290 nan 0.000 0.528 69 R N 0.432 120.845 120.500 -0.145 0.000 2.294 69 R HA 0.593 4.932 4.340 -0.000 0.000 0.319 69 R C -0.660 175.477 176.300 -0.271 0.000 0.984 69 R CA -0.140 55.802 56.100 -0.264 0.000 0.861 69 R CB 0.910 31.029 30.300 -0.301 0.000 1.104 69 R HN 0.078 nan 8.270 nan 0.000 0.451 70 T N 3.689 118.035 114.554 -0.348 0.000 2.918 70 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 70 T C -1.289 173.157 174.700 -0.424 0.000 1.026 70 T CA -0.277 61.672 62.100 -0.251 0.000 1.031 70 T CB 0.776 69.543 68.868 -0.169 0.000 1.046 70 T HN 0.517 nan 8.240 nan 0.000 0.479 71 W N 1.350 122.565 121.300 -0.143 0.000 2.736 71 W HA 0.680 5.340 4.660 -0.000 0.000 0.335 71 W C 0.332 176.718 176.519 -0.222 0.000 1.059 71 W CA -0.867 56.371 57.345 -0.178 0.000 1.226 71 W CB 1.439 30.866 29.460 -0.055 0.000 1.416 71 W HN 0.322 nan 8.180 nan 0.000 0.505 72 R N 1.345 121.707 120.500 -0.231 0.000 2.867 72 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 72 R C -0.813 175.238 176.300 -0.414 0.000 1.014 72 R CA -1.120 54.731 56.100 -0.415 0.000 0.946 72 R CB 2.634 32.482 30.300 -0.755 0.000 1.208 72 R HN 0.627 nan 8.270 nan 0.000 0.477 73 E N 0.397 120.532 120.200 -0.107 0.000 2.336 73 E HA 0.807 5.157 4.350 -0.000 0.000 0.267 73 E C -1.674 175.028 176.600 0.170 0.000 0.906 73 E CA -1.204 55.243 56.400 0.078 0.000 0.781 73 E CB 2.258 32.058 29.700 0.167 0.000 1.261 73 E HN 0.557 nan 8.360 nan 0.000 0.436 74 A N 1.860 124.791 122.820 0.185 0.000 2.520 74 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 74 A C -1.581 176.086 177.584 0.138 0.000 1.051 74 A CA -0.959 51.132 52.037 0.089 0.000 0.690 74 A CB 1.460 20.338 19.000 -0.202 0.000 1.281 74 A HN 0.633 nan 8.150 nan 0.000 0.402 75 D N 1.329 121.850 120.400 0.202 0.000 2.345 75 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 75 D C -0.011 176.368 176.300 0.133 0.000 1.108 75 D CA 0.452 54.533 54.000 0.134 0.000 0.894 75 D CB 0.772 41.612 40.800 0.066 0.000 1.203 75 D HN 0.313 nan 8.370 nan 0.000 0.430 76 I N 2.234 122.790 120.570 -0.023 0.000 2.646 76 I HA 0.200 4.370 4.170 -0.000 0.000 0.299 76 I C 0.421 176.434 176.117 -0.173 0.000 1.036 76 I CA -0.572 60.611 61.300 -0.195 0.000 1.074 76 I CB 1.614 39.205 38.000 -0.683 0.000 1.258 76 I HN 0.352 nan 8.210 nan 0.000 0.430 77 N N 2.520 121.125 118.700 -0.157 0.000 2.782 77 N HA -0.285 4.454 4.740 -0.000 0.000 0.251 77 N C -0.567 174.932 175.510 -0.018 0.000 1.101 77 N CA 0.755 53.745 53.050 -0.101 0.000 0.764 77 N CB -1.688 36.727 38.487 -0.121 0.000 1.122 77 N HN 0.635 nan 8.380 nan 0.000 0.561 78 Y N 1.067 121.308 120.300 -0.100 0.000 2.316 78 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 78 Y C 1.827 177.674 175.900 -0.089 0.000 1.083 78 Y CA 0.982 59.036 58.100 -0.078 0.000 1.206 78 Y CB 0.801 39.212 38.460 -0.081 0.000 1.195 78 Y HN 0.189 nan 8.280 nan 0.000 0.497 79 T N -0.325 113.718 114.554 -0.852 0.000 3.221 79 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 79 T C 0.141 174.317 174.700 -0.873 0.000 0.988 79 T CA 0.483 62.211 62.100 -0.620 0.000 1.163 79 T CB -0.351 68.324 68.868 -0.321 0.000 1.098 79 T HN 0.640 nan 8.240 nan 0.000 0.422 80 S N -0.609 114.526 115.700 -0.941 0.000 2.615 80 S HA 0.701 5.170 4.470 -0.000 0.000 0.269 80 S C 0.359 174.794 174.600 -0.274 0.000 1.161 80 S CA -0.089 57.792 58.200 -0.532 0.000 0.817 80 S CB 1.197 64.264 63.200 -0.222 0.000 1.131 80 S HN 1.789 nan 8.310 nan 0.000 0.467 81 G N 0.507 109.310 108.800 0.004 0.000 2.542 81 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.235 81 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.235 81 G C -0.624 174.408 174.900 0.219 0.000 1.286 81 G CA -0.256 44.865 45.100 0.036 0.000 0.904 81 G HN 1.096 nan 8.290 nan 0.000 0.577 82 F N 1.898 122.010 119.950 0.271 0.000 2.496 82 F HA 0.444 4.971 4.527 -0.000 0.000 0.344 82 F C 1.890 177.897 175.800 0.345 0.000 1.155 82 F CA 0.235 58.403 58.000 0.280 0.000 1.302 82 F CB 0.441 39.557 39.000 0.192 0.000 1.159 82 F HN 0.454 nan 8.300 nan 0.000 0.595 83 R N 1.975 122.765 120.500 0.483 0.000 2.623 83 R HA 0.055 4.395 4.340 -0.000 0.000 0.271 83 R C 0.248 176.728 176.300 0.300 0.000 1.043 83 R CA -0.391 55.882 56.100 0.288 0.000 1.083 83 R CB 0.193 30.621 30.300 0.214 0.000 0.974 83 R HN 0.700 nan 8.270 nan 0.000 0.436 84 N N -0.207 118.623 118.700 0.216 0.000 2.452 84 N HA -0.008 4.732 4.740 -0.000 0.000 0.296 84 N C 0.203 175.632 175.510 -0.136 0.000 1.304 84 N CA -0.459 52.646 53.050 0.091 0.000 0.956 84 N CB 0.230 38.767 38.487 0.084 0.000 1.106 84 N HN 0.447 nan 8.380 nan 0.000 0.555 85 S N -3.111 112.411 115.700 -0.297 0.000 2.575 85 S HA 0.232 4.702 4.470 -0.000 0.000 0.237 85 S C -0.918 173.444 174.600 -0.397 0.000 0.975 85 S CA -0.700 57.072 58.200 -0.713 0.000 0.960 85 S CB -0.580 62.191 63.200 -0.714 0.000 0.822 85 S HN 0.452 nan 8.310 nan 0.000 0.472 86 D N 2.589 122.877 120.400 -0.187 0.000 2.233 86 D HA 0.526 5.166 4.640 -0.000 0.000 0.240 86 D C 0.052 176.332 176.300 -0.032 0.000 1.074 86 D CA -0.249 53.735 54.000 -0.027 0.000 0.838 86 D CB 1.012 41.823 40.800 0.019 0.000 1.124 86 D HN 0.164 nan 8.370 nan 0.000 0.475 87 R N 1.522 122.065 120.500 0.073 0.000 2.740 87 R HA 0.565 4.905 4.340 -0.000 0.000 0.273 87 R C -0.754 175.743 176.300 0.327 0.000 0.998 87 R CA -0.904 55.262 56.100 0.110 0.000 0.900 87 R CB 2.090 32.390 30.300 0.001 0.000 1.223 87 R HN 0.407 nan 8.270 nan 0.000 0.466 88 I N 1.972 122.719 120.570 0.295 0.000 2.377 88 I HA 0.306 4.475 4.170 -0.000 0.000 0.293 88 I C -0.915 175.395 176.117 0.321 0.000 0.987 88 I CA -0.816 60.704 61.300 0.367 0.000 1.185 88 I CB 1.048 39.257 38.000 0.348 0.000 1.341 88 I HN 0.200 nan 8.210 nan 0.000 0.455 89 L N 8.796 130.212 121.223 0.321 0.000 2.305 89 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 89 L C -1.067 176.111 176.870 0.513 0.000 1.013 89 L CA -0.643 54.334 54.840 0.228 0.000 0.819 89 L CB 1.036 43.033 42.059 -0.103 0.000 1.227 89 L HN 0.556 nan 8.230 nan 0.000 0.417 90 Y N 0.940 121.474 120.300 0.391 0.000 2.477 90 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 90 Y C 0.015 175.892 175.900 -0.038 0.000 0.981 90 Y CA -1.207 57.053 58.100 0.266 0.000 1.033 90 Y CB 1.423 40.026 38.460 0.238 0.000 1.245 90 Y HN 0.550 nan 8.280 nan 0.000 0.455 91 S N 0.530 115.961 115.700 -0.448 0.000 2.722 91 S HA 0.336 4.805 4.470 -0.000 0.000 0.292 91 S C 0.736 174.796 174.600 -0.900 0.000 1.135 91 S CA -0.200 57.400 58.200 -0.999 0.000 1.003 91 S CB 1.257 63.504 63.200 -1.589 0.000 1.067 91 S HN 0.934 nan 8.310 nan 0.000 0.546 92 S N 0.367 115.584 115.700 -0.806 0.000 2.419 92 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 92 S C 0.698 174.776 174.600 -0.870 0.000 1.019 92 S CA 1.209 58.959 58.200 -0.750 0.000 0.982 92 S CB -0.867 62.073 63.200 -0.434 0.000 0.789 92 S HN 0.904 nan 8.310 nan 0.000 0.490 93 D N -0.829 119.168 120.400 -0.673 0.000 2.427 93 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 93 D C -0.429 175.730 176.300 -0.234 0.000 1.157 93 D CA -0.789 52.984 54.000 -0.377 0.000 0.828 93 D CB -1.392 39.300 40.800 -0.179 0.000 0.974 93 D HN 0.601 nan 8.370 nan 0.000 0.498 94 W N 0.278 121.569 121.300 -0.014 0.000 5.361 94 W HA -0.236 4.424 4.660 -0.000 0.000 0.385 94 W C -0.385 176.172 176.519 0.063 0.000 1.458 94 W CA -0.401 56.978 57.345 0.057 0.000 0.922 94 W CB -2.215 27.301 29.460 0.094 0.000 2.606 94 W HN 0.111 nan 8.180 nan 0.000 1.450 95 L N 1.726 123.009 121.223 0.101 0.000 2.395 95 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 95 L C 0.906 177.990 176.870 0.357 0.000 1.133 95 L CA -0.643 54.324 54.840 0.212 0.000 0.812 95 L CB 0.429 42.645 42.059 0.262 0.000 1.125 95 L HN -0.080 nan 8.230 nan 0.000 0.452 96 I N 2.985 123.746 120.570 0.320 0.000 2.447 96 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 96 I C -0.795 175.454 176.117 0.219 0.000 1.023 96 I CA -0.462 61.044 61.300 0.343 0.000 1.083 96 I CB 1.432 39.580 38.000 0.247 0.000 1.245 96 I HN 0.422 nan 8.210 nan 0.000 0.434 97 Y N 4.810 125.256 120.300 0.245 0.000 2.598 97 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 97 Y C 0.219 176.215 175.900 0.160 0.000 1.038 97 Y CA -0.732 57.456 58.100 0.147 0.000 1.100 97 Y CB 2.252 40.731 38.460 0.032 0.000 1.281 97 Y HN 0.489 nan 8.280 nan 0.000 0.488 98 K N -0.559 119.996 120.400 0.259 0.000 2.443 98 K HA 0.829 5.149 4.320 -0.000 0.000 0.251 98 K C -1.446 175.235 176.600 0.134 0.000 0.972 98 K CA -0.847 55.521 56.287 0.134 0.000 0.833 98 K CB 2.425 34.722 32.500 -0.338 0.000 1.317 98 K HN 0.561 nan 8.250 nan 0.000 0.441 99 T N -0.080 114.510 114.554 0.061 0.000 2.933 99 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 99 T C -0.357 174.289 174.700 -0.091 0.000 1.092 99 T CA -0.390 61.618 62.100 -0.154 0.000 1.008 99 T CB 1.497 70.103 68.868 -0.437 0.000 1.102 99 T HN 0.786 nan 8.240 nan 0.000 0.469 100 T N -0.190 114.285 114.554 -0.131 0.000 3.145 100 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 100 T C -0.006 174.616 174.700 -0.129 0.000 1.003 100 T CA -0.145 61.920 62.100 -0.059 0.000 0.901 100 T CB -0.130 68.736 68.868 -0.004 0.000 1.112 100 T HN 0.625 nan 8.240 nan 0.000 0.535 101 D N -0.244 120.043 120.400 -0.188 0.000 2.819 101 D HA 0.150 4.790 4.640 -0.000 0.000 0.326 101 D C -0.103 176.148 176.300 -0.082 0.000 1.408 101 D CA -0.766 53.158 54.000 -0.127 0.000 0.811 101 D CB -1.270 39.477 40.800 -0.089 0.000 1.148 101 D HN 0.458 nan 8.370 nan 0.000 0.457 102 H N -0.173 118.753 119.070 -0.241 0.000 2.819 102 H HA -0.252 4.304 4.556 -0.000 0.000 0.315 102 H C -0.457 174.780 175.328 -0.153 0.000 1.242 102 H CA 0.729 56.608 56.048 -0.282 0.000 1.157 102 H CB -1.932 27.807 29.762 -0.037 0.000 1.451 102 H HN 0.283 nan 8.280 nan 0.000 0.430 103 Y N -3.990 116.242 120.300 -0.114 0.000 4.798 103 Y HA -0.413 4.137 4.550 -0.000 0.000 0.237 103 Y C 1.681 177.393 175.900 -0.314 0.000 1.017 103 Y CA 1.236 59.172 58.100 -0.273 0.000 2.010 103 Y CB -2.129 36.442 38.460 0.186 0.000 1.582 103 Y HN 0.585 nan 8.280 nan 0.000 0.621 104 Q N 0.259 119.969 119.800 -0.150 0.000 2.096 104 Q HA 0.022 4.362 4.340 -0.000 0.000 0.197 104 Q C 1.076 176.948 176.000 -0.213 0.000 0.964 104 Q CA 1.591 57.337 55.803 -0.094 0.000 0.838 104 Q CB 0.254 28.968 28.738 -0.040 0.000 0.906 104 Q HN 0.633 nan 8.270 nan 0.000 0.444 105 T N -2.194 112.129 114.554 -0.385 0.000 2.906 105 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 105 T C -0.946 173.406 174.700 -0.581 0.000 1.075 105 T CA -0.822 61.084 62.100 -0.325 0.000 1.005 105 T CB 1.386 70.177 68.868 -0.129 0.000 1.136 105 T HN -0.053 nan 8.240 nan 0.000 0.498 106 F N 0.183 120.141 119.950 0.015 0.000 2.565 106 F HA 0.651 5.178 4.527 -0.000 0.000 0.313 106 F C 0.283 176.165 175.800 0.137 0.000 1.091 106 F CA -0.692 57.343 58.000 0.059 0.000 0.915 106 F CB 2.824 41.822 39.000 -0.004 0.000 1.208 106 F HN 0.640 nan 8.300 nan 0.000 0.453 107 T N 2.080 116.812 114.554 0.297 0.000 2.824 107 T HA 0.283 4.632 4.350 -0.000 0.000 0.282 107 T C -0.621 174.037 174.700 -0.070 0.000 0.993 107 T CA -0.940 61.225 62.100 0.109 0.000 0.967 107 T CB 1.513 70.364 68.868 -0.028 0.000 0.960 107 T HN 0.455 nan 8.240 nan 0.000 0.441 108 K N 3.092 123.265 120.400 -0.378 0.000 2.339 108 K HA 0.323 4.642 4.320 -0.000 0.000 0.286 108 K C 0.720 177.120 176.600 -0.333 0.000 1.050 108 K CA -0.233 55.569 56.287 -0.807 0.000 0.956 108 K CB 0.167 32.222 32.500 -0.740 0.000 0.990 108 K HN 0.719 nan 8.250 nan 0.000 0.475 109 I N 0.261 120.688 120.570 -0.238 0.000 4.240 109 I HA 0.343 4.513 4.170 -0.000 0.000 0.331 109 I C -0.033 176.051 176.117 -0.054 0.000 1.381 109 I CA -0.711 60.522 61.300 -0.112 0.000 1.136 109 I CB 0.408 38.359 38.000 -0.082 0.000 1.137 109 I HN 0.269 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.466 120.500 -0.056 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 110 R CB 0.000 30.330 30.300 0.050 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535