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 2i2u_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N -0.556 119.846 120.400 0.002 0.000 6.527 2 K HA -0.176 4.144 4.320 0.000 0.000 0.707 2 K C 0.553 177.155 176.600 0.002 0.000 2.023 2 K CA 0.746 57.035 56.287 0.003 0.000 1.629 2 K CB -0.226 32.277 32.500 0.006 0.000 1.835 2 K HN 0.643 nan 8.250 nan 0.000 0.314 3 Q N 1.343 121.143 119.800 0.001 0.000 2.142 3 Q HA -0.227 4.113 4.340 0.000 0.000 0.213 3 Q C 2.014 178.015 176.000 0.002 0.000 1.004 3 Q CA 2.748 58.551 55.803 0.001 0.000 0.883 3 Q CB -0.223 28.515 28.738 0.000 0.000 0.939 3 Q HN 0.633 nan 8.270 nan 0.000 0.413 4 S N -1.340 114.362 115.700 0.003 0.000 2.348 4 S HA -0.168 4.302 4.470 0.000 0.000 0.221 4 S C 1.781 176.384 174.600 0.005 0.000 1.033 4 S CA 1.561 59.764 58.200 0.004 0.000 1.010 4 S CB -0.343 62.859 63.200 0.004 0.000 0.891 4 S HN 0.475 nan 8.310 nan 0.000 0.442 5 M N 1.435 121.039 119.600 0.006 0.000 2.106 5 M HA -0.143 4.337 4.480 0.000 0.000 0.259 5 M C 1.818 178.122 176.300 0.006 0.000 1.068 5 M CA 1.806 57.111 55.300 0.008 0.000 1.100 5 M CB -1.065 31.542 32.600 0.011 0.000 1.351 5 M HN 0.339 nan 8.290 nan 0.000 0.404 6 K N -0.078 120.325 120.400 0.004 0.000 2.015 6 K HA -0.199 4.121 4.320 0.000 0.000 0.216 6 K C 2.036 178.638 176.600 0.002 0.000 1.052 6 K CA 2.058 58.346 56.287 0.002 0.000 0.937 6 K CB -0.603 31.896 32.500 -0.001 0.000 0.719 6 K HN 0.453 nan 8.250 nan 0.000 0.446 7 A N 1.920 124.742 122.820 0.002 0.000 1.884 7 A HA -0.292 4.028 4.320 0.000 0.000 0.219 7 A C 2.157 179.743 177.584 0.003 0.000 1.197 7 A CA 2.044 54.083 52.037 0.003 0.000 0.637 7 A CB -0.789 18.213 19.000 0.003 0.000 0.827 7 A HN 0.345 nan 8.150 nan 0.000 0.450 8 R N -0.559 119.944 120.500 0.004 0.000 2.159 8 R HA -0.296 4.044 4.340 0.000 0.000 0.249 8 R C 2.068 178.369 176.300 0.001 0.000 1.136 8 R CA 2.445 58.547 56.100 0.004 0.000 0.951 8 R CB -0.381 29.922 30.300 0.005 0.000 0.876 8 R HN 0.543 nan 8.270 nan 0.000 0.440 9 E N -0.402 119.800 120.200 0.003 0.000 2.107 9 E HA -0.084 4.266 4.350 0.000 0.000 0.191 9 E C 1.952 178.552 176.600 0.001 0.000 0.982 9 E CA 1.116 57.517 56.400 0.002 0.000 0.809 9 E CB 0.018 29.723 29.700 0.008 0.000 0.756 9 E HN 0.238 nan 8.360 nan 0.000 0.459 10 V N 1.458 121.373 119.914 0.002 0.000 2.233 10 V HA -0.298 3.822 4.120 0.000 0.000 0.247 10 V C 2.105 178.200 176.094 0.002 0.000 1.050 10 V CA 2.136 64.437 62.300 0.002 0.000 1.010 10 V CB -0.575 31.249 31.823 0.002 0.000 0.637 10 V HN 0.230 nan 8.190 nan 0.000 0.444 11 K N 0.271 120.672 120.400 0.002 0.000 2.209 11 K HA -0.159 4.161 4.320 0.000 0.000 0.204 11 K C 2.106 178.706 176.600 0.000 0.000 1.048 11 K CA 1.127 57.416 56.287 0.004 0.000 0.940 11 K CB -0.558 31.946 32.500 0.006 0.000 0.729 11 K HN 0.425 nan 8.250 nan 0.000 0.451 12 R N 1.185 121.680 120.500 -0.007 0.000 2.148 12 R HA -0.065 4.275 4.340 0.000 0.000 0.227 12 R C 1.744 178.024 176.300 -0.033 0.000 1.103 12 R CA 0.812 56.898 56.100 -0.023 0.000 0.983 12 R CB 0.151 30.436 30.300 -0.025 0.000 0.874 12 R HN -0.032 nan 8.270 nan 0.000 0.451 13 V N 0.236 120.140 119.914 -0.017 0.000 2.878 13 V HA 0.033 4.153 4.120 0.000 0.000 0.250 13 V C 2.328 178.421 176.094 -0.002 0.000 1.075 13 V CA 1.206 63.498 62.300 -0.014 0.000 1.096 13 V CB -0.011 31.812 31.823 -0.001 0.000 0.724 13 V HN 0.420 nan 8.190 nan 0.000 0.467 14 A N 1.025 123.847 122.820 0.004 0.000 1.845 14 A HA -0.142 4.178 4.320 0.000 0.000 0.215 14 A C 2.138 179.738 177.584 0.026 0.000 1.195 14 A CA 1.884 53.929 52.037 0.014 0.000 0.616 14 A CB -0.607 18.400 19.000 0.011 0.000 0.832 14 A HN 0.499 nan 8.150 nan 0.000 0.443 15 L N -0.704 120.537 121.223 0.030 0.000 2.275 15 L HA -0.094 4.246 4.340 0.000 0.000 0.215 15 L C 2.909 179.824 176.870 0.075 0.000 1.119 15 L CA 0.675 55.556 54.840 0.068 0.000 0.790 15 L CB -0.822 41.285 42.059 0.080 0.000 0.919 15 L HN 0.419 nan 8.230 nan 0.000 0.443 16 A N 1.525 124.344 122.820 -0.001 0.000 2.009 16 A HA -0.289 4.031 4.320 0.000 0.000 0.222 16 A C 1.805 179.427 177.584 0.062 0.000 1.175 16 A CA 2.542 54.542 52.037 -0.062 0.000 0.651 16 A CB -0.515 18.441 19.000 -0.073 0.000 0.815 16 A HN 0.689 nan 8.150 nan 0.000 0.459 17 D N -2.233 118.227 120.400 0.099 0.000 2.473 17 D HA 0.077 4.717 4.640 0.000 0.000 0.230 17 D C 1.481 177.871 176.300 0.149 0.000 1.097 17 D CA 0.522 54.601 54.000 0.132 0.000 0.861 17 D CB -0.281 40.567 40.800 0.080 0.000 1.114 17 D HN 0.395 nan 8.370 nan 0.000 0.500 18 K N 0.225 120.705 120.400 0.134 0.000 1.983 18 K HA -0.099 4.221 4.320 0.000 0.000 0.225 18 K C 1.957 178.679 176.600 0.203 0.000 1.030 18 K CA 1.201 57.559 56.287 0.118 0.000 1.027 18 K CB -0.673 31.870 32.500 0.071 0.000 0.757 18 K HN 0.083 nan 8.250 nan 0.000 0.444 19 Y N -0.390 119.977 120.300 0.112 0.000 2.333 19 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 19 Y C 1.237 177.221 175.900 0.140 0.000 1.144 19 Y CA 0.114 58.281 58.100 0.112 0.000 1.228 19 Y CB 0.211 38.744 38.460 0.122 0.000 0.985 19 Y HN 0.074 nan 8.280 nan 0.000 0.542 20 F N 0.464 120.515 119.950 0.168 0.000 2.869 20 F HA 0.194 4.721 4.527 0.000 0.000 0.298 20 F C 1.040 176.880 175.800 0.066 0.000 1.235 20 F CA -0.311 57.734 58.000 0.075 0.000 1.402 20 F CB -0.827 38.203 39.000 0.050 0.000 1.142 20 F HN 0.013 nan 8.300 nan 0.000 0.529 21 A N 0.456 123.358 122.820 0.138 0.000 3.975 21 A HA 0.121 4.441 4.320 0.000 0.000 0.169 21 A C 2.103 179.698 177.584 0.018 0.000 1.707 21 A CA 0.182 52.272 52.037 0.088 0.000 1.474 21 A CB 0.039 19.095 19.000 0.092 0.000 1.327 21 A HN 0.301 nan 8.150 nan 0.000 0.500 22 K N -0.205 120.205 120.400 0.016 0.000 2.097 22 K HA -0.102 4.218 4.320 0.000 0.000 0.206 22 K C 1.911 178.478 176.600 -0.054 0.000 1.049 22 K CA 1.500 57.781 56.287 -0.010 0.000 0.933 22 K CB -0.229 32.274 32.500 0.005 0.000 0.717 22 K HN 0.372 nan 8.250 nan 0.000 0.442 23 R N 0.441 120.904 120.500 -0.062 0.000 2.377 23 R HA -0.065 4.275 4.340 0.000 0.000 0.207 23 R C 1.891 178.025 176.300 -0.277 0.000 1.075 23 R CA 0.656 56.677 56.100 -0.131 0.000 1.035 23 R CB -0.147 30.084 30.300 -0.115 0.000 0.857 23 R HN 0.212 nan 8.270 nan 0.000 0.475 24 A N 0.749 123.388 122.820 -0.303 0.000 1.881 24 A HA -0.022 4.298 4.320 0.000 0.000 0.210 24 A C 1.703 179.124 177.584 -0.272 0.000 1.239 24 A CA 0.219 51.940 52.037 -0.527 0.000 0.629 24 A CB 0.002 18.726 19.000 -0.461 0.000 0.906 24 A HN 0.058 nan 8.150 nan 0.000 0.460 25 E N 0.462 120.587 120.200 -0.125 0.000 2.482 25 E HA -0.023 4.327 4.350 0.000 0.000 0.200 25 E C 0.929 177.493 176.600 -0.060 0.000 1.147 25 E CA -0.037 56.327 56.400 -0.059 0.000 0.912 25 E CB -0.337 29.351 29.700 -0.019 0.000 0.938 25 E HN 0.344 nan 8.360 nan 0.000 0.519 26 L N 0.478 121.643 121.223 -0.096 0.000 2.450 26 L HA -0.211 4.129 4.340 0.000 0.000 0.225 26 L C 1.607 178.453 176.870 -0.040 0.000 1.145 26 L CA 1.334 56.133 54.840 -0.068 0.000 0.801 26 L CB -0.369 41.632 42.059 -0.097 0.000 0.924 26 L HN 0.081 nan 8.230 nan 0.000 0.447 27 K N -0.608 119.768 120.400 -0.040 0.000 2.011 27 K HA 0.102 4.422 4.320 0.000 0.000 0.215 27 K C 1.503 178.102 176.600 -0.002 0.000 0.978 27 K CA 0.481 56.758 56.287 -0.016 0.000 1.028 27 K CB -0.868 31.626 32.500 -0.009 0.000 0.968 27 K HN 0.137 nan 8.250 nan 0.000 0.511 28 A N 0.705 123.526 122.820 0.002 0.000 5.458 28 A HA -0.339 3.981 4.320 0.000 0.000 0.357 28 A C 1.601 179.192 177.584 0.012 0.000 1.668 28 A CA 1.991 54.031 52.037 0.006 0.000 0.806 28 A CB -1.820 17.182 19.000 0.003 0.000 1.459 28 A HN 0.470 nan 8.150 nan 0.000 0.429 29 I N -0.365 120.212 120.570 0.011 0.000 2.068 29 I HA -0.291 3.879 4.170 0.000 0.000 0.238 29 I C 1.949 178.085 176.117 0.032 0.000 1.046 29 I CA 2.647 63.956 61.300 0.016 0.000 1.306 29 I CB -0.711 37.294 38.000 0.008 0.000 1.023 29 I HN 0.573 nan 8.210 nan 0.000 0.399 30 I N -0.217 120.375 120.570 0.036 0.000 3.434 30 I HA -0.082 4.088 4.170 0.000 0.000 0.308 30 I C 0.803 176.957 176.117 0.061 0.000 1.269 30 I CA 0.946 62.286 61.300 0.068 0.000 1.265 30 I CB -1.047 36.993 38.000 0.066 0.000 1.005 30 I HN 0.101 nan 8.210 nan 0.000 0.554 31 S N -1.541 114.184 115.700 0.041 0.000 2.857 31 S HA 0.179 4.649 4.470 0.000 0.000 0.238 31 S C -0.069 174.544 174.600 0.022 0.000 0.875 31 S CA -0.558 57.658 58.200 0.027 0.000 1.368 31 S CB 0.551 63.757 63.200 0.009 0.000 1.238 31 S HN 0.327 nan 8.310 nan 0.000 0.635 32 D N 0.838 121.254 120.400 0.027 0.000 2.837 32 D HA 0.284 4.924 4.640 0.000 0.000 0.294 32 D C 0.250 176.564 176.300 0.024 0.000 1.158 32 D CA -0.476 53.537 54.000 0.021 0.000 1.073 32 D CB 0.873 41.682 40.800 0.015 0.000 1.419 32 D HN 0.025 nan 8.370 nan 0.000 0.584 33 V N 0.193 120.118 119.914 0.018 0.000 3.111 33 V HA 0.239 4.359 4.120 0.000 0.000 0.381 33 V C 0.620 176.723 176.094 0.015 0.000 1.387 33 V CA 0.228 62.539 62.300 0.018 0.000 1.550 33 V CB -0.875 30.956 31.823 0.013 0.000 1.305 33 V HN 0.350 nan 8.190 nan 0.000 0.494 34 N N 0.760 119.471 118.700 0.018 0.000 2.529 34 N HA 0.464 5.204 4.740 0.000 0.000 0.231 34 N C 0.394 175.911 175.510 0.011 0.000 1.072 34 N CA 1.063 54.120 53.050 0.011 0.000 0.854 34 N CB 1.924 40.416 38.487 0.009 0.000 1.465 34 N HN 0.702 nan 8.380 nan 0.000 0.452 41 W N 4.335 125.626 121.300 -0.015 0.000 3.146 41 W HA 0.202 4.862 4.660 0.000 0.000 0.319 41 W C -0.438 176.071 176.519 -0.017 0.000 1.258 41 W CA -0.677 56.659 57.345 -0.015 0.000 1.189 41 W CB 1.731 31.182 29.460 -0.015 0.000 1.412 41 W HN 0.651 nan 8.180 nan 0.000 0.567 42 N N 1.580 119.923 118.700 -0.594 0.000 2.364 42 N HA -0.103 4.637 4.740 0.000 0.000 0.183 42 N C 1.551 176.902 175.510 -0.265 0.000 1.022 42 N CA 1.617 54.402 53.050 -0.442 0.000 0.883 42 N CB -0.073 38.063 38.487 -0.585 0.000 0.965 42 N HN 0.505 nan 8.380 nan 0.000 0.438 43 A N 0.753 123.453 122.820 -0.200 0.000 1.862 43 A HA -0.182 4.138 4.320 0.000 0.000 0.214 43 A C 2.381 179.966 177.584 0.000 0.000 1.228 43 A CA 2.078 54.121 52.037 0.011 0.000 0.665 43 A CB -1.321 17.830 19.000 0.252 0.000 0.845 43 A HN 0.071 nan 8.150 nan 0.000 0.459 44 V N 0.625 120.564 119.914 0.042 0.000 2.277 44 V HA -0.382 3.738 4.120 0.000 0.000 0.255 44 V C 2.521 178.593 176.094 -0.037 0.000 1.074 44 V CA 2.449 64.749 62.300 -0.000 0.000 1.058 44 V CB -1.128 30.704 31.823 0.014 0.000 0.656 44 V HN 0.559 nan 8.190 nan 0.000 0.449 45 L N -0.383 120.817 121.223 -0.038 0.000 1.925 45 L HA -0.285 4.055 4.340 0.000 0.000 0.232 45 L C 2.383 179.215 176.870 -0.063 0.000 1.089 45 L CA 2.299 57.107 54.840 -0.053 0.000 0.806 45 L CB -1.208 40.812 42.059 -0.066 0.000 0.899 45 L HN 0.196 nan 8.230 nan 0.000 0.435 46 K N -0.153 120.203 120.400 -0.073 0.000 2.442 46 K HA -0.189 4.131 4.320 0.000 0.000 0.200 46 K C 1.819 178.381 176.600 -0.063 0.000 1.045 46 K CA 1.024 57.270 56.287 -0.068 0.000 0.937 46 K CB -0.310 32.143 32.500 -0.077 0.000 0.757 46 K HN 0.216 nan 8.250 nan 0.000 0.474 47 L N 1.676 122.861 121.223 -0.064 0.000 2.013 47 L HA -0.189 4.151 4.340 0.000 0.000 0.204 47 L C 2.386 179.195 176.870 -0.102 0.000 1.081 47 L CA 1.801 56.600 54.840 -0.068 0.000 0.751 47 L CB -0.954 41.075 42.059 -0.050 0.000 0.901 47 L HN 0.153 nan 8.230 nan 0.000 0.440 48 Q N 0.613 120.342 119.800 -0.119 0.000 2.242 48 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 48 Q C 0.791 176.696 176.000 -0.159 0.000 0.992 48 Q CA 1.906 57.602 55.803 -0.179 0.000 0.889 48 Q CB -2.345 26.283 28.738 -0.184 0.000 0.913 48 Q HN 0.656 nan 8.270 nan 0.000 0.422 49 T N -1.570 112.925 114.554 -0.098 0.000 2.891 49 T HA 0.309 4.659 4.350 0.000 0.000 0.258 49 T C 0.460 175.111 174.700 -0.083 0.000 0.942 49 T CA 0.236 62.298 62.100 -0.063 0.000 1.200 49 T CB -0.168 68.674 68.868 -0.043 0.000 0.922 49 T HN 0.409 nan 8.240 nan 0.000 0.585 50 L N 2.072 123.234 121.223 -0.103 0.000 1.906 50 L HA 0.242 4.582 4.340 0.000 0.000 0.169 50 L C -0.279 176.539 176.870 -0.088 0.000 1.261 50 L CA -0.739 54.015 54.840 -0.144 0.000 1.110 50 L CB -0.842 41.021 42.059 -0.327 0.000 2.318 50 L HN 0.337 nan 8.230 nan 0.000 0.489 51 P HA 0.010 nan 4.420 nan 0.000 0.214 51 P C 0.919 178.288 177.300 0.116 0.000 1.163 51 P CA 0.966 64.121 63.100 0.093 0.000 0.881 51 P CB 0.782 32.624 31.700 0.237 0.000 0.775 52 R N -0.400 120.206 120.500 0.177 0.000 1.195 52 R HA -0.217 4.123 4.340 0.000 0.000 0.014 52 R C 0.498 176.802 176.300 0.007 0.000 0.961 52 R CA 1.984 58.147 56.100 0.104 0.000 1.984 52 R CB -2.337 27.994 30.300 0.053 0.000 0.125 52 R HN 0.240 nan 8.270 nan 0.000 0.732 53 D N 0.476 120.873 120.400 -0.005 0.000 2.977 53 D HA 0.151 4.791 4.640 0.000 0.000 0.241 53 D C 0.276 176.514 176.300 -0.103 0.000 1.206 53 D CA 0.951 54.920 54.000 -0.052 0.000 0.902 53 D CB 0.187 40.978 40.800 -0.016 0.000 1.131 53 D HN 0.325 nan 8.370 nan 0.000 0.447 54 S N -1.076 114.476 115.700 -0.247 0.000 2.817 54 S HA 0.136 4.606 4.470 0.000 0.000 0.262 54 S C 0.407 174.349 174.600 -1.098 0.000 1.051 54 S CA -0.432 57.531 58.200 -0.395 0.000 1.185 54 S CB 0.031 63.196 63.200 -0.058 0.000 1.152 54 S HN 0.163 nan 8.310 nan 0.000 0.653 55 S N 2.622 117.624 115.700 -1.162 0.000 2.592 55 S HA 0.359 4.829 4.470 0.000 0.000 0.271 55 S C -1.353 172.957 174.600 -0.482 0.000 1.326 55 S CA -1.205 56.299 58.200 -1.160 0.000 1.024 55 S CB 1.039 63.964 63.200 -0.458 0.000 0.921 55 S HN 0.335 nan 8.310 nan 0.000 0.527 56 P HA -0.021 nan 4.420 nan 0.000 0.226 56 P C 1.187 178.435 177.300 -0.087 0.000 1.153 56 P CA 0.717 63.744 63.100 -0.122 0.000 0.777 56 P CB -0.048 31.630 31.700 -0.037 0.000 0.794 57 S N 1.103 116.751 115.700 -0.087 0.000 2.353 57 S HA -0.116 4.354 4.470 0.000 0.000 0.222 57 S C 1.894 176.458 174.600 -0.060 0.000 1.035 57 S CA 1.133 59.299 58.200 -0.056 0.000 1.025 57 S CB -0.731 62.445 63.200 -0.040 0.000 0.902 57 S HN 0.267 nan 8.310 nan 0.000 0.440 58 R N 1.152 121.604 120.500 -0.080 0.000 2.357 58 R HA 0.040 4.380 4.340 0.000 0.000 0.202 58 R C 0.028 176.300 176.300 -0.046 0.000 1.047 58 R CA 0.386 56.449 56.100 -0.062 0.000 1.034 58 R CB -0.179 30.076 30.300 -0.074 0.000 0.875 58 R HN 0.352 nan 8.270 nan 0.000 0.473 59 Q N 1.168 120.940 119.800 -0.047 0.000 3.159 59 Q HA -0.011 4.329 4.340 0.000 0.000 0.280 59 Q C 0.863 176.873 176.000 0.016 0.000 1.403 59 Q CA 0.236 56.029 55.803 -0.017 0.000 0.957 59 Q CB 0.501 29.226 28.738 -0.022 0.000 1.729 59 Q HN 0.071 nan 8.270 nan 0.000 0.551 60 R N 2.173 122.691 120.500 0.029 0.000 2.159 60 R HA -0.201 4.139 4.340 0.000 0.000 0.237 60 R C 0.594 177.013 176.300 0.200 0.000 1.131 60 R CA 2.006 58.148 56.100 0.071 0.000 0.982 60 R CB 0.031 30.365 30.300 0.057 0.000 0.868 60 R HN 0.768 nan 8.270 nan 0.000 0.453 61 N N -1.732 117.068 118.700 0.166 0.000 1.922 61 N HA -0.410 4.330 4.740 0.000 0.000 0.219 61 N C -0.550 175.048 175.510 0.148 0.000 0.931 61 N CA 1.892 55.074 53.050 0.219 0.000 3.603 61 N CB -0.569 38.172 38.487 0.424 0.000 0.737 61 N HN 0.346 nan 8.380 nan 0.000 0.353 62 R N -1.388 119.271 120.500 0.264 0.000 3.819 62 R HA -0.224 4.116 4.340 0.000 0.000 0.488 62 R C -0.164 175.838 176.300 -0.496 0.000 0.241 62 R CA 1.121 57.208 56.100 -0.022 0.000 1.530 62 R CB -1.534 28.764 30.300 -0.003 0.000 1.019 62 R HN 0.517 nan 8.270 nan 0.000 0.557 63 C N 0.291 119.389 119.300 -0.336 0.000 2.398 63 C HA 0.476 4.936 4.460 0.000 0.000 0.364 63 C C 1.978 176.848 174.990 -0.200 0.000 1.219 63 C CA -0.243 58.563 59.018 -0.353 0.000 2.312 63 C CB 1.420 29.033 27.740 -0.211 0.000 2.428 63 C HN 0.761 nan 8.230 nan 0.000 0.564 64 R N 1.115 121.515 120.500 -0.166 0.000 2.043 64 R HA 0.027 4.367 4.340 0.000 0.000 0.221 64 R C 2.232 178.497 176.300 -0.058 0.000 1.196 64 R CA 1.877 57.924 56.100 -0.089 0.000 0.949 64 R CB -0.653 29.608 30.300 -0.064 0.000 0.838 64 R HN 0.888 nan 8.270 nan 0.000 0.446 65 Q N -0.382 119.389 119.800 -0.049 0.000 1.975 65 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 65 Q C 2.025 178.006 176.000 -0.033 0.000 0.990 65 Q CA 2.996 58.780 55.803 -0.031 0.000 0.845 65 Q CB -0.391 28.334 28.738 -0.021 0.000 0.913 65 Q HN 0.573 nan 8.270 nan 0.000 0.420 66 T N -3.620 110.910 114.554 -0.041 0.000 2.668 66 T HA 0.056 4.406 4.350 0.000 0.000 0.262 66 T C 1.605 176.285 174.700 -0.034 0.000 1.045 66 T CA 1.922 64.001 62.100 -0.035 0.000 1.152 66 T CB -0.496 68.350 68.868 -0.037 0.000 0.864 66 T HN 0.661 nan 8.240 nan 0.000 0.419 67 G N 1.825 110.594 108.800 -0.052 0.000 2.254 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 67 G C 0.341 175.226 174.900 -0.025 0.000 1.003 67 G CA 0.335 45.409 45.100 -0.042 0.000 0.622 67 G HN 0.956 nan 8.290 nan 0.000 0.507 68 R N 2.512 123.005 120.500 -0.012 0.000 2.623 68 R HA 0.348 4.688 4.340 0.000 0.000 0.271 68 R C -1.371 174.963 176.300 0.056 0.000 1.043 68 R CA -0.121 55.995 56.100 0.027 0.000 1.083 68 R CB 0.648 30.961 30.300 0.021 0.000 0.974 68 R HN 0.289 nan 8.270 nan 0.000 0.436 69 P HA 0.070 nan 4.420 nan 0.000 0.323 69 P C -0.335 177.132 177.300 0.278 0.000 1.319 69 P CA 0.093 63.293 63.100 0.166 0.000 0.741 69 P CB 0.352 32.124 31.700 0.120 0.000 1.545 70 H N -2.162 116.967 119.070 0.099 0.000 1.470 70 H HA -0.233 4.323 4.556 0.000 0.000 0.090 70 H C 1.175 176.576 175.328 0.122 0.000 0.594 70 H CA 2.167 58.269 56.048 0.089 0.000 1.899 70 H CB -2.555 27.236 29.762 0.049 0.000 2.254 70 H HN 0.700 nan 8.280 nan 0.000 0.961 71 G N 1.099 110.039 108.800 0.234 0.000 2.202 71 G HA2 0.320 4.280 3.960 0.000 0.000 0.251 71 G HA3 0.320 4.280 3.960 0.000 0.000 0.251 71 G C -0.990 174.009 174.900 0.164 0.000 1.219 71 G CA 0.522 45.709 45.100 0.144 0.000 0.943 71 G HN 0.329 nan 8.290 nan 0.000 0.465 72 F N 2.179 122.147 119.950 0.030 0.000 2.604 72 F HA 0.510 5.037 4.527 0.000 0.000 0.316 72 F C -0.795 175.020 175.800 0.025 0.000 1.136 72 F CA -1.276 56.740 58.000 0.026 0.000 0.989 72 F CB 1.857 40.869 39.000 0.020 0.000 1.258 72 F HN 0.303 nan 8.300 nan 0.000 0.451 73 L N 7.083 128.572 121.223 0.443 0.000 2.490 73 L HA 0.264 4.604 4.340 0.000 0.000 0.261 73 L C 0.610 177.707 176.870 0.379 0.000 1.232 73 L CA -0.495 54.544 54.840 0.332 0.000 0.892 73 L CB 1.209 43.345 42.059 0.128 0.000 1.085 73 L HN 0.675 nan 8.230 nan 0.000 0.491 74 R N 0.301 121.096 120.500 0.493 0.000 2.134 74 R HA -0.262 4.078 4.340 0.000 0.000 0.248 74 R C 1.854 178.306 176.300 0.253 0.000 1.143 74 R CA 1.685 58.016 56.100 0.385 0.000 0.957 74 R CB -0.369 30.094 30.300 0.271 0.000 0.867 74 R HN 0.207 nan 8.270 nan 0.000 0.441 75 K N -0.189 120.371 120.400 0.266 0.000 2.242 75 K HA -0.150 4.170 4.320 0.000 0.000 0.206 75 K C 0.582 177.276 176.600 0.156 0.000 1.045 75 K CA 1.503 57.930 56.287 0.233 0.000 0.930 75 K CB -0.048 32.669 32.500 0.361 0.000 0.726 75 K HN 0.244 nan 8.250 nan 0.000 0.462 76 F N -2.044 117.936 119.950 0.050 0.000 2.746 76 F HA 0.323 4.850 4.527 0.000 0.000 0.320 76 F C 1.524 177.328 175.800 0.006 0.000 1.097 76 F CA 0.035 58.050 58.000 0.025 0.000 1.195 76 F CB 0.785 39.797 39.000 0.019 0.000 1.056 76 F HN 0.138 nan 8.300 nan 0.000 0.562 77 G N 0.799 109.697 108.800 0.164 0.000 2.322 77 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 77 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 77 G C 0.066 174.950 174.900 -0.026 0.000 0.992 77 G CA 0.632 45.764 45.100 0.053 0.000 0.624 77 G HN 0.179 nan 8.290 nan 0.000 0.543 78 L N 1.308 122.554 121.223 0.037 0.000 2.334 78 L HA 0.700 5.040 4.340 0.000 0.000 0.273 78 L C 1.170 178.006 176.870 -0.056 0.000 1.013 78 L CA 0.003 54.828 54.840 -0.026 0.000 0.816 78 L CB 1.766 43.842 42.059 0.029 0.000 1.278 78 L HN 0.420 nan 8.230 nan 0.000 0.431 79 S N 2.231 117.866 115.700 -0.109 0.000 2.625 79 S HA 0.301 4.771 4.470 0.000 0.000 0.258 79 S C 1.304 175.877 174.600 -0.045 0.000 1.256 79 S CA -0.122 58.029 58.200 -0.082 0.000 0.983 79 S CB 0.384 63.534 63.200 -0.084 0.000 1.032 79 S HN 0.649 nan 8.310 nan 0.000 0.572 80 R N 0.068 120.554 120.500 -0.024 0.000 2.410 80 R HA -0.195 4.145 4.340 0.000 0.000 0.207 80 R C 2.184 178.457 176.300 -0.045 0.000 1.020 80 R CA 2.442 58.523 56.100 -0.032 0.000 0.796 80 R CB -1.219 29.075 30.300 -0.011 0.000 0.771 80 R HN 0.755 nan 8.270 nan 0.000 0.435 81 I N 0.650 121.200 120.570 -0.032 0.000 2.182 81 I HA -0.295 3.875 4.170 0.000 0.000 0.248 81 I C 1.705 177.804 176.117 -0.030 0.000 1.073 81 I CA 1.487 62.769 61.300 -0.029 0.000 1.335 81 I CB -0.269 37.717 38.000 -0.023 0.000 1.031 81 I HN 0.228 nan 8.210 nan 0.000 0.420 82 K N 0.192 120.574 120.400 -0.030 0.000 2.878 82 K HA 0.099 4.419 4.320 0.000 0.000 0.242 82 K C 0.603 177.194 176.600 -0.014 0.000 0.985 82 K CA 0.268 56.544 56.287 -0.018 0.000 1.168 82 K CB -0.140 32.347 32.500 -0.021 0.000 0.993 82 K HN 0.191 nan 8.250 nan 0.000 0.476 83 V N -1.992 117.895 119.914 -0.045 0.000 3.278 83 V HA 0.091 4.211 4.120 0.000 0.000 0.215 83 V C 2.051 178.108 176.094 -0.063 0.000 1.287 83 V CA 0.027 62.273 62.300 -0.091 0.000 1.302 83 V CB -0.225 31.460 31.823 -0.229 0.000 1.228 83 V HN 0.211 nan 8.190 nan 0.000 0.523 84 R N 0.698 121.158 120.500 -0.065 0.000 2.122 84 R HA -0.261 4.079 4.340 0.000 0.000 0.236 84 R C 2.331 178.624 176.300 -0.012 0.000 1.129 84 R CA 2.521 58.598 56.100 -0.038 0.000 0.925 84 R CB -0.518 29.762 30.300 -0.034 0.000 0.850 84 R HN 0.636 nan 8.270 nan 0.000 0.431 85 E N 0.106 120.301 120.200 -0.009 0.000 2.072 85 E HA -0.296 4.054 4.350 0.000 0.000 0.218 85 E C 1.681 178.289 176.600 0.014 0.000 1.051 85 E CA 2.133 58.533 56.400 0.001 0.000 0.880 85 E CB -0.316 29.383 29.700 -0.001 0.000 0.783 85 E HN 0.476 nan 8.360 nan 0.000 0.473 86 A N 1.418 124.252 122.820 0.024 0.000 1.845 86 A HA -0.044 4.276 4.320 0.000 0.000 0.215 86 A C 2.576 180.193 177.584 0.056 0.000 1.195 86 A CA 2.723 54.784 52.037 0.041 0.000 0.616 86 A CB -1.198 17.836 19.000 0.057 0.000 0.832 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 A N -1.105 121.761 122.820 0.076 0.000 1.997 87 A HA -0.241 4.079 4.320 0.000 0.000 0.221 87 A C 2.190 179.811 177.584 0.062 0.000 1.172 87 A CA 2.283 54.379 52.037 0.100 0.000 0.645 87 A CB -0.549 18.509 19.000 0.097 0.000 0.813 87 A HN 0.475 nan 8.150 nan 0.000 0.454 88 M N -1.429 118.193 119.600 0.037 0.000 2.156 88 M HA -0.038 4.442 4.480 0.000 0.000 0.264 88 M C 2.176 178.492 176.300 0.026 0.000 1.067 88 M CA 1.430 56.746 55.300 0.026 0.000 1.131 88 M CB -0.989 31.620 32.600 0.014 0.000 1.368 88 M HN 0.534 nan 8.290 nan 0.000 0.416 89 R N 0.099 120.614 120.500 0.026 0.000 2.328 89 R HA -0.040 4.300 4.340 0.000 0.000 0.207 89 R C 0.777 177.092 176.300 0.025 0.000 1.056 89 R CA 0.979 57.093 56.100 0.022 0.000 1.016 89 R CB -0.081 30.230 30.300 0.019 0.000 0.872 89 R HN 0.598 nan 8.270 nan 0.000 0.471 90 G N 0.343 109.163 108.800 0.034 0.000 2.131 90 G HA2 -0.200 3.760 3.960 0.000 0.000 0.223 90 G HA3 -0.200 3.760 3.960 0.000 0.000 0.223 90 G C 0.391 175.312 174.900 0.036 0.000 0.990 90 G CA 0.286 45.407 45.100 0.035 0.000 0.671 90 G HN 0.407 nan 8.290 nan 0.000 0.521 91 E N -0.663 119.562 120.200 0.042 0.000 2.204 91 E HA 0.044 4.394 4.350 0.000 0.000 0.194 91 E C 1.052 177.680 176.600 0.045 0.000 0.989 91 E CA 0.672 57.096 56.400 0.039 0.000 0.824 91 E CB 0.321 30.047 29.700 0.043 0.000 0.756 91 E HN 0.605 nan 8.360 nan 0.000 0.477 92 I N 2.659 123.273 120.570 0.072 0.000 2.392 92 I HA 0.151 4.321 4.170 0.000 0.000 0.295 92 I C -2.173 173.970 176.117 0.042 0.000 0.985 92 I CA -2.672 58.671 61.300 0.071 0.000 1.221 92 I CB 1.318 39.447 38.000 0.214 0.000 1.366 92 I HN -0.212 nan 8.210 nan 0.000 0.467 93 P HA 0.272 nan 4.420 nan 0.000 0.282 93 P C 0.578 177.880 177.300 0.003 0.000 1.274 93 P CA 0.075 63.169 63.100 -0.009 0.000 0.770 93 P CB 1.260 32.938 31.700 -0.036 0.000 0.867 94 G N 3.297 112.113 108.800 0.025 0.000 2.579 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 94 G C 0.179 175.123 174.900 0.073 0.000 1.201 94 G CA -0.096 45.027 45.100 0.038 0.000 0.710 94 G HN 0.620 nan 8.290 nan 0.000 0.516 95 L N 1.521 122.816 121.223 0.119 0.000 2.667 95 L HA 0.316 4.656 4.340 0.000 0.000 0.296 95 L C 0.792 177.723 176.870 0.102 0.000 1.252 95 L CA 2.474 57.414 54.840 0.166 0.000 0.891 95 L CB 0.839 43.049 42.059 0.252 0.000 1.141 95 L HN 0.806 nan 8.230 nan 0.000 0.501 96 K N 2.946 123.399 120.400 0.089 0.000 1.731 96 K HA 0.368 4.688 4.320 0.000 0.000 0.306 96 K C -1.043 175.592 176.600 0.058 0.000 0.908 96 K CA -0.629 55.697 56.287 0.065 0.000 0.436 96 K CB 1.040 33.576 32.500 0.060 0.000 3.321 96 K HN 0.510 nan 8.250 nan 0.000 1.185 97 K N 0.882 121.319 120.400 0.063 0.000 2.731 97 K HA 0.412 4.732 4.320 0.000 0.000 0.257 97 K C -1.400 175.257 176.600 0.095 0.000 1.032 97 K CA -0.349 55.977 56.287 0.064 0.000 0.983 97 K CB 1.890 34.417 32.500 0.044 0.000 1.248 97 K HN 0.579 nan 8.250 nan 0.000 0.484 98 A N 2.004 124.905 122.820 0.134 0.000 2.483 98 A HA 0.553 4.873 4.320 0.000 0.000 0.238 98 A C 0.077 177.821 177.584 0.266 0.000 1.070 98 A CA 0.352 52.529 52.037 0.232 0.000 0.770 98 A CB 0.157 19.340 19.000 0.304 0.000 1.008 98 A HN 0.790 nan 8.150 nan 0.000 0.497 99 S N 0.092 116.038 115.700 0.410 0.000 2.580 99 S HA 0.676 5.146 4.470 0.000 0.000 0.281 99 S C -0.967 173.910 174.600 0.462 0.000 1.129 99 S CA -0.122 58.221 58.200 0.238 0.000 0.862 99 S CB -0.011 63.232 63.200 0.072 0.000 1.090 99 S HN 2.285 nan 8.310 nan 0.000 0.451 100 W N 0.000 121.303 121.300 0.005 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.348 57.345 0.005 0.000 1.226 100 W CB 0.000 29.463 29.460 0.006 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535