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 2xql_1_F DATA FIRST_RESID 36 DATA SEQUENCE SYSIYVYKVL KQVHPDTGIS SKAMGIMNSF VNDIFERIAG EASRLAHYNK DATA SEQUENCE RSTITSREIQ TAVRLLLPGE LAKHAVSEGT KAVTKYTSSK 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.575 174.600 -0.041 0.000 1.055 36 S CA 0.000 58.210 58.200 0.016 0.000 1.107 36 S CB 0.000 63.244 63.200 0.074 0.000 0.593 37 Y N 1.773 122.161 120.300 0.146 0.000 2.426 37 Y HA 0.431 4.981 4.550 0.000 0.000 0.249 37 Y C 2.258 178.294 175.900 0.227 0.000 1.103 37 Y CA 0.675 58.944 58.100 0.280 0.000 1.256 37 Y CB 0.496 39.072 38.460 0.194 0.000 1.208 37 Y HN 0.243 nan 8.280 nan 0.000 0.519 38 S N 0.853 116.696 115.700 0.237 0.000 2.414 38 S HA -0.266 4.204 4.470 0.000 0.000 0.241 38 S C 1.867 176.513 174.600 0.075 0.000 1.079 38 S CA 1.752 60.038 58.200 0.145 0.000 1.087 38 S CB -0.366 62.881 63.200 0.077 0.000 0.927 38 S HN 0.320 nan 8.310 nan 0.000 0.456 39 I N 0.664 121.173 120.570 -0.101 0.000 2.069 39 I HA -0.203 3.967 4.170 0.000 0.000 0.237 39 I C 2.245 178.229 176.117 -0.221 0.000 1.053 39 I CA 1.762 62.877 61.300 -0.309 0.000 1.311 39 I CB -1.722 35.835 38.000 -0.739 0.000 1.030 39 I HN 0.310 nan 8.210 nan 0.000 0.398 40 Y N 0.678 121.050 120.300 0.120 0.000 2.097 40 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 40 Y C 2.770 178.762 175.900 0.153 0.000 1.152 40 Y CA 1.593 59.776 58.100 0.139 0.000 1.136 40 Y CB -1.593 36.967 38.460 0.165 0.000 0.975 40 Y HN 0.043 nan 8.280 nan 0.000 0.498 41 V N -0.466 119.642 119.914 0.322 0.000 2.469 41 V HA -0.335 3.785 4.120 0.000 0.000 0.251 41 V C 1.993 178.172 176.094 0.142 0.000 1.064 41 V CA 1.954 64.377 62.300 0.205 0.000 1.066 41 V CB -0.703 31.229 31.823 0.181 0.000 0.667 41 V HN 0.529 nan 8.190 nan 0.000 0.461 42 Y N 1.053 121.383 120.300 0.050 0.000 2.220 42 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 42 Y C 2.528 178.442 175.900 0.023 0.000 1.129 42 Y CA 2.054 60.165 58.100 0.019 0.000 1.161 42 Y CB -0.113 38.343 38.460 -0.008 0.000 0.997 42 Y HN 0.174 nan 8.280 nan 0.000 0.522 43 K N -0.438 120.102 120.400 0.232 0.000 2.063 43 K HA -0.153 4.167 4.320 0.000 0.000 0.208 43 K C 2.015 178.674 176.600 0.097 0.000 1.048 43 K CA 1.665 58.047 56.287 0.160 0.000 0.928 43 K CB -0.831 31.750 32.500 0.135 0.000 0.713 43 K HN 0.275 nan 8.250 nan 0.000 0.442 44 V N 1.741 121.711 119.914 0.094 0.000 2.427 44 V HA -0.202 3.918 4.120 0.000 0.000 0.248 44 V C 2.335 178.426 176.094 -0.006 0.000 1.051 44 V CA 1.060 63.394 62.300 0.057 0.000 1.048 44 V CB -0.493 31.372 31.823 0.071 0.000 0.666 44 V HN 0.157 nan 8.190 nan 0.000 0.456 45 L N 1.744 122.926 121.223 -0.068 0.000 1.989 45 L HA -0.212 4.128 4.340 0.000 0.000 0.211 45 L C 2.619 179.419 176.870 -0.117 0.000 1.071 45 L CA 2.624 57.371 54.840 -0.154 0.000 0.749 45 L CB -1.011 40.861 42.059 -0.311 0.000 0.890 45 L HN 0.536 nan 8.230 nan 0.000 0.431 46 K N -0.897 119.425 120.400 -0.130 0.000 2.103 46 K HA -0.282 4.038 4.320 0.000 0.000 0.207 46 K C 2.106 178.712 176.600 0.009 0.000 1.048 46 K CA 1.947 58.204 56.287 -0.050 0.000 0.930 46 K CB -0.721 31.786 32.500 0.012 0.000 0.716 46 K HN 0.607 nan 8.250 nan 0.000 0.444 47 Q N 0.753 120.565 119.800 0.020 0.000 2.170 47 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 47 Q C 1.966 177.995 176.000 0.047 0.000 0.976 47 Q CA 1.415 57.240 55.803 0.037 0.000 0.858 47 Q CB 0.167 28.931 28.738 0.043 0.000 0.907 47 Q HN 0.347 nan 8.270 nan 0.000 0.433 48 V N -0.802 119.147 119.914 0.057 0.000 2.672 48 V HA 0.002 4.122 4.120 0.000 0.000 0.242 48 V C -0.292 176.000 176.094 0.329 0.000 1.059 48 V CA 0.832 63.210 62.300 0.131 0.000 1.081 48 V CB 0.230 32.084 31.823 0.053 0.000 0.752 48 V HN 0.333 nan 8.190 nan 0.000 0.472 49 H N 0.327 119.364 119.070 -0.056 0.000 2.917 49 H HA 0.405 4.961 4.556 0.000 0.000 0.279 49 H C -2.547 172.742 175.328 -0.066 0.000 1.211 49 H CA -2.362 53.652 56.048 -0.057 0.000 1.534 49 H CB 1.247 30.969 29.762 -0.067 0.000 1.581 49 H HN 0.197 nan 8.280 nan 0.000 0.510 50 P HA 0.073 nan 4.420 nan 0.000 0.258 50 P C -0.018 177.285 177.300 0.004 0.000 1.559 50 P CA 0.495 63.600 63.100 0.009 0.000 0.855 50 P CB 0.287 31.992 31.700 0.007 0.000 1.594 51 D N -4.781 115.622 120.400 0.005 0.000 2.520 51 D HA -0.001 4.639 4.640 0.000 0.000 0.386 51 D C -0.466 175.840 176.300 0.011 0.000 1.267 51 D CA 0.143 54.146 54.000 0.004 0.000 0.958 51 D CB -0.290 40.503 40.800 -0.012 0.000 1.462 51 D HN -0.102 nan 8.370 nan 0.000 0.438 52 T N 1.095 115.662 114.554 0.021 0.000 2.756 52 T HA 0.633 4.983 4.350 0.000 0.000 0.290 52 T C 0.515 175.191 174.700 -0.040 0.000 0.985 52 T CA -0.255 61.859 62.100 0.023 0.000 0.955 52 T CB 1.862 70.791 68.868 0.101 0.000 0.930 52 T HN 0.220 nan 8.240 nan 0.000 0.451 53 G N 1.845 110.632 108.800 -0.021 0.000 2.557 53 G HA2 0.709 4.669 3.960 0.000 0.000 0.292 53 G HA3 0.709 4.669 3.960 0.000 0.000 0.292 53 G C -0.915 173.964 174.900 -0.035 0.000 1.237 53 G CA -0.581 44.504 45.100 -0.025 0.000 0.978 53 G HN 0.770 nan 8.290 nan 0.000 0.498 54 I N -0.499 120.075 120.570 0.007 0.000 2.656 54 I HA 0.382 4.552 4.170 0.000 0.000 0.292 54 I C 0.401 176.551 176.117 0.056 0.000 1.144 54 I CA -0.725 60.580 61.300 0.009 0.000 1.038 54 I CB 2.143 40.129 38.000 -0.023 0.000 1.244 54 I HN 0.679 nan 8.210 nan 0.000 0.420 55 S N 3.866 119.586 115.700 0.033 0.000 2.593 55 S HA 0.211 4.681 4.470 0.000 0.000 0.269 55 S C 0.962 175.589 174.600 0.045 0.000 1.334 55 S CA -0.067 58.155 58.200 0.038 0.000 1.015 55 S CB 1.482 64.695 63.200 0.022 0.000 0.912 55 S HN 0.697 nan 8.310 nan 0.000 0.541 56 S N 1.374 117.099 115.700 0.041 0.000 2.368 56 S HA -0.126 4.344 4.470 0.000 0.000 0.225 56 S C 1.732 176.353 174.600 0.035 0.000 1.030 56 S CA 1.366 59.590 58.200 0.040 0.000 0.999 56 S CB -0.506 62.711 63.200 0.029 0.000 0.844 56 S HN 0.834 nan 8.310 nan 0.000 0.459 57 K N 1.589 122.005 120.400 0.027 0.000 2.097 57 K HA 0.064 4.384 4.320 0.000 0.000 0.205 57 K C 2.096 178.709 176.600 0.022 0.000 1.050 57 K CA 1.034 57.334 56.287 0.023 0.000 0.938 57 K CB -0.340 32.170 32.500 0.016 0.000 0.718 57 K HN 0.319 nan 8.250 nan 0.000 0.442 58 A N 0.327 123.159 122.820 0.019 0.000 1.968 58 A HA -0.075 4.245 4.320 0.000 0.000 0.217 58 A C 2.048 179.645 177.584 0.021 0.000 1.169 58 A CA 0.939 52.982 52.037 0.010 0.000 0.638 58 A CB -0.323 18.676 19.000 -0.002 0.000 0.812 58 A HN 0.265 nan 8.150 nan 0.000 0.446 59 M N -0.169 119.455 119.600 0.040 0.000 2.229 59 M HA -0.083 4.397 4.480 0.000 0.000 0.264 59 M C 2.167 178.507 176.300 0.066 0.000 1.063 59 M CA 1.330 56.667 55.300 0.062 0.000 1.114 59 M CB -1.445 31.204 32.600 0.081 0.000 1.387 59 M HN 0.473 nan 8.290 nan 0.000 0.420 60 G N 0.368 109.200 108.800 0.053 0.000 2.446 60 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 60 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 60 G C 1.605 176.540 174.900 0.057 0.000 1.168 60 G CA 0.710 45.842 45.100 0.054 0.000 0.771 60 G HN 0.451 nan 8.290 nan 0.000 0.551 61 I N 0.405 121.002 120.570 0.046 0.000 2.127 61 I HA -0.214 3.956 4.170 0.000 0.000 0.241 61 I C 2.928 179.091 176.117 0.077 0.000 1.075 61 I CA 1.014 62.344 61.300 0.050 0.000 1.334 61 I CB -0.203 37.811 38.000 0.024 0.000 1.040 61 I HN 0.108 nan 8.210 nan 0.000 0.405 62 M N 0.130 119.765 119.600 0.059 0.000 2.106 62 M HA -0.235 4.245 4.480 0.000 0.000 0.259 62 M C 2.037 178.416 176.300 0.132 0.000 1.068 62 M CA 1.702 57.050 55.300 0.079 0.000 1.100 62 M CB -1.587 31.040 32.600 0.044 0.000 1.351 62 M HN 0.322 nan 8.290 nan 0.000 0.404 63 N N -0.195 118.572 118.700 0.111 0.000 2.166 63 N HA -0.084 4.656 4.740 0.000 0.000 0.186 63 N C 1.783 177.327 175.510 0.057 0.000 1.019 63 N CA 1.304 54.417 53.050 0.105 0.000 0.856 63 N CB -0.037 38.538 38.487 0.147 0.000 0.993 63 N HN 0.285 nan 8.380 nan 0.000 0.426 64 S N 0.630 116.376 115.700 0.076 0.000 2.368 64 S HA -0.099 4.371 4.470 0.000 0.000 0.225 64 S C 1.653 176.280 174.600 0.046 0.000 1.030 64 S CA 0.599 58.831 58.200 0.054 0.000 0.999 64 S CB -0.305 62.932 63.200 0.063 0.000 0.844 64 S HN 0.380 nan 8.310 nan 0.000 0.459 65 F N 2.371 122.291 119.950 -0.049 0.000 2.102 65 F HA -0.134 4.393 4.527 0.000 0.000 0.298 65 F C 2.081 177.823 175.800 -0.096 0.000 1.105 65 F CA 1.189 59.153 58.000 -0.059 0.000 1.239 65 F CB -0.576 38.391 39.000 -0.055 0.000 0.991 65 F HN -0.038 nan 8.300 nan 0.000 0.474 66 V N 1.003 120.836 119.914 -0.135 0.000 2.295 66 V HA -0.353 3.767 4.120 0.000 0.000 0.246 66 V C 1.936 177.797 176.094 -0.388 0.000 1.049 66 V CA 2.529 64.594 62.300 -0.392 0.000 1.024 66 V CB -1.050 30.371 31.823 -0.669 0.000 0.648 66 V HN 0.397 nan 8.190 nan 0.000 0.447 67 N N -0.097 118.440 118.700 -0.272 0.000 2.188 67 N HA -0.183 4.557 4.740 0.000 0.000 0.184 67 N C 1.626 177.101 175.510 -0.058 0.000 1.018 67 N CA 1.282 54.251 53.050 -0.134 0.000 0.858 67 N CB -0.196 38.254 38.487 -0.062 0.000 0.989 67 N HN 0.549 nan 8.380 nan 0.000 0.426 68 D N 1.304 121.627 120.400 -0.128 0.000 2.095 68 D HA -0.162 4.478 4.640 0.000 0.000 0.192 68 D C 1.829 178.039 176.300 -0.150 0.000 0.990 68 D CA 1.110 55.038 54.000 -0.120 0.000 0.836 68 D CB -0.212 40.504 40.800 -0.140 0.000 0.979 68 D HN 0.343 nan 8.370 nan 0.000 0.447 69 I N -1.322 119.055 120.570 -0.321 0.000 2.700 69 I HA -0.060 4.111 4.170 0.000 0.000 0.261 69 I C 2.006 178.014 176.117 -0.182 0.000 1.219 69 I CA 0.945 62.067 61.300 -0.297 0.000 1.463 69 I CB -0.504 37.212 38.000 -0.472 0.000 1.092 69 I HN 0.052 nan 8.210 nan 0.000 0.452 70 F N 2.098 121.900 119.950 -0.246 0.000 2.098 70 F HA -0.061 4.466 4.527 0.000 0.000 0.294 70 F C 2.319 178.047 175.800 -0.120 0.000 1.107 70 F CA 1.831 59.733 58.000 -0.164 0.000 1.234 70 F CB -0.465 38.452 39.000 -0.139 0.000 1.002 70 F HN 0.101 nan 8.300 nan 0.000 0.472 71 E N 0.151 120.483 120.200 0.221 0.000 2.085 71 E HA -0.235 4.115 4.350 0.000 0.000 0.194 71 E C 2.356 178.919 176.600 -0.061 0.000 0.994 71 E CA 1.372 57.847 56.400 0.125 0.000 0.801 71 E CB -0.179 29.588 29.700 0.111 0.000 0.743 71 E HN 0.445 nan 8.360 nan 0.000 0.453 72 R N 0.336 120.782 120.500 -0.091 0.000 2.070 72 R HA -0.096 4.244 4.340 0.000 0.000 0.233 72 R C 2.478 178.685 176.300 -0.154 0.000 1.137 72 R CA 1.147 57.181 56.100 -0.110 0.000 0.945 72 R CB -0.382 29.854 30.300 -0.107 0.000 0.845 72 R HN 0.229 nan 8.270 nan 0.000 0.430 73 I N 0.620 121.064 120.570 -0.209 0.000 2.252 73 I HA -0.219 3.951 4.170 0.000 0.000 0.245 73 I C 2.562 178.510 176.117 -0.281 0.000 1.102 73 I CA 1.195 62.355 61.300 -0.234 0.000 1.385 73 I CB -0.407 37.441 38.000 -0.253 0.000 1.064 73 I HN 0.179 nan 8.210 nan 0.000 0.414 74 A N 0.839 123.421 122.820 -0.396 0.000 2.014 74 A HA -0.030 4.290 4.320 0.000 0.000 0.218 74 A C 2.387 179.826 177.584 -0.241 0.000 1.163 74 A CA 1.544 53.353 52.037 -0.380 0.000 0.652 74 A CB -1.130 17.545 19.000 -0.541 0.000 0.808 74 A HN 0.456 nan 8.150 nan 0.000 0.449 75 G N -0.604 108.081 108.800 -0.193 0.000 2.414 75 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 75 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 75 G C 1.487 176.280 174.900 -0.179 0.000 1.188 75 G CA 0.890 45.901 45.100 -0.148 0.000 0.783 75 G HN 0.409 nan 8.290 nan 0.000 0.537 76 E N 0.824 120.922 120.200 -0.169 0.000 2.072 76 E HA -0.047 4.303 4.350 0.000 0.000 0.191 76 E C 2.984 179.453 176.600 -0.218 0.000 0.985 76 E CA 0.969 57.265 56.400 -0.173 0.000 0.801 76 E CB -0.503 29.122 29.700 -0.124 0.000 0.750 76 E HN 0.290 nan 8.360 nan 0.000 0.452 77 A N 0.742 123.437 122.820 -0.210 0.000 1.892 77 A HA -0.229 4.091 4.320 0.000 0.000 0.218 77 A C 2.462 179.884 177.584 -0.269 0.000 1.188 77 A CA 2.262 54.173 52.037 -0.210 0.000 0.631 77 A CB -0.834 18.046 19.000 -0.200 0.000 0.822 77 A HN 0.267 nan 8.150 nan 0.000 0.447 78 S N -1.246 114.270 115.700 -0.306 0.000 2.382 78 S HA -0.179 4.291 4.470 0.000 0.000 0.228 78 S C 2.186 176.376 174.600 -0.684 0.000 1.027 78 S CA 1.564 59.500 58.200 -0.440 0.000 0.991 78 S CB -0.335 62.661 63.200 -0.339 0.000 0.823 78 S HN 0.610 nan 8.310 nan 0.000 0.469 79 R N 0.197 120.374 120.500 -0.539 0.000 2.066 79 R HA 0.064 4.404 4.340 0.000 0.000 0.232 79 R C 2.309 178.034 176.300 -0.958 0.000 1.131 79 R CA 1.382 57.055 56.100 -0.711 0.000 0.955 79 R CB -0.361 29.623 30.300 -0.526 0.000 0.851 79 R HN 0.402 nan 8.270 nan 0.000 0.432 80 L N 0.004 120.884 121.223 -0.572 0.000 2.079 80 L HA -0.173 4.167 4.340 0.000 0.000 0.210 80 L C 2.566 179.308 176.870 -0.214 0.000 1.081 80 L CA 1.357 56.001 54.840 -0.327 0.000 0.752 80 L CB -0.428 41.532 42.059 -0.164 0.000 0.896 80 L HN 0.349 nan 8.230 nan 0.000 0.433 81 A N -0.887 121.777 122.820 -0.259 0.000 1.898 81 A HA -0.208 4.112 4.320 0.000 0.000 0.216 81 A C 1.964 179.543 177.584 -0.008 0.000 1.181 81 A CA 1.383 53.342 52.037 -0.131 0.000 0.620 81 A CB -0.832 18.077 19.000 -0.151 0.000 0.819 81 A HN 0.502 nan 8.150 nan 0.000 0.442 82 H N -2.346 116.657 119.070 -0.111 0.000 2.357 82 H HA -0.126 4.430 4.556 0.000 0.000 0.301 82 H C 1.908 177.300 175.328 0.106 0.000 1.082 82 H CA 1.474 57.506 56.048 -0.027 0.000 1.342 82 H CB -0.225 29.508 29.762 -0.049 0.000 1.389 82 H HN 0.668 nan 8.280 nan 0.000 0.511 83 Y N 0.971 121.331 120.300 0.099 0.000 2.165 83 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 83 Y C 1.214 177.135 175.900 0.035 0.000 1.155 83 Y CA 0.592 58.721 58.100 0.050 0.000 1.164 83 Y CB -0.090 38.381 38.460 0.019 0.000 0.978 83 Y HN 0.235 nan 8.280 nan 0.000 0.513 84 N N 0.226 119.044 118.700 0.197 0.000 2.327 84 N HA 0.058 4.798 4.740 0.000 0.000 0.231 84 N C -0.594 174.966 175.510 0.084 0.000 1.130 84 N CA -0.038 53.078 53.050 0.110 0.000 0.845 84 N CB 0.013 38.546 38.487 0.076 0.000 1.073 84 N HN 0.026 nan 8.380 nan 0.000 0.496 85 K N 0.857 121.320 120.400 0.104 0.000 3.415 85 K HA -0.242 4.078 4.320 0.000 0.000 0.271 85 K C -0.672 175.965 176.600 0.062 0.000 0.876 85 K CA 0.635 56.970 56.287 0.080 0.000 0.670 85 K CB -0.807 31.727 32.500 0.057 0.000 1.510 85 K HN 0.250 nan 8.250 nan 0.000 0.455 86 R N 0.026 120.568 120.500 0.069 0.000 2.514 86 R HA 0.152 4.492 4.340 0.000 0.000 0.301 86 R C 1.195 177.533 176.300 0.064 0.000 0.962 86 R CA -0.356 55.773 56.100 0.048 0.000 0.882 86 R CB 1.557 31.874 30.300 0.028 0.000 1.143 86 R HN 0.264 nan 8.270 nan 0.000 0.452 87 S N -0.463 115.265 115.700 0.047 0.000 2.558 87 S HA -0.001 4.469 4.470 0.000 0.000 0.217 87 S C 0.861 175.485 174.600 0.039 0.000 0.975 87 S CA 0.022 58.252 58.200 0.050 0.000 0.912 87 S CB 0.238 63.456 63.200 0.031 0.000 0.776 87 S HN 0.512 nan 8.310 nan 0.000 0.526 88 T N 1.266 115.834 114.554 0.023 0.000 2.863 88 T HA 0.592 4.942 4.350 0.000 0.000 0.285 88 T C -0.814 173.878 174.700 -0.014 0.000 1.009 88 T CA -0.887 61.217 62.100 0.007 0.000 0.989 88 T CB 0.818 69.690 68.868 0.007 0.000 1.004 88 T HN 0.256 nan 8.240 nan 0.000 0.455 89 I N 5.394 125.947 120.570 -0.030 0.000 2.294 89 I HA 0.191 4.361 4.170 0.000 0.000 0.295 89 I C 0.938 177.027 176.117 -0.047 0.000 1.098 89 I CA -0.326 60.940 61.300 -0.057 0.000 1.277 89 I CB 0.751 38.702 38.000 -0.081 0.000 1.434 89 I HN 0.649 nan 8.210 nan 0.000 0.498 90 T N 3.096 117.625 114.554 -0.041 0.000 2.788 90 T HA 0.022 4.372 4.350 0.000 0.000 0.280 90 T C 1.445 176.119 174.700 -0.043 0.000 0.984 90 T CA -0.402 61.679 62.100 -0.031 0.000 0.972 90 T CB 1.301 70.157 68.868 -0.020 0.000 1.039 90 T HN 0.721 nan 8.240 nan 0.000 0.530 91 S N 0.242 115.922 115.700 -0.034 0.000 2.453 91 S HA -0.094 4.376 4.470 0.000 0.000 0.231 91 S C 1.837 176.413 174.600 -0.039 0.000 1.005 91 S CA 0.472 58.648 58.200 -0.041 0.000 0.949 91 S CB -0.382 62.801 63.200 -0.028 0.000 0.774 91 S HN 0.618 nan 8.310 nan 0.000 0.510 92 R N 0.788 121.270 120.500 -0.030 0.000 2.237 92 R HA 0.010 4.350 4.340 0.000 0.000 0.219 92 R C 1.658 177.935 176.300 -0.038 0.000 1.080 92 R CA 1.249 57.333 56.100 -0.027 0.000 0.995 92 R CB -0.051 30.239 30.300 -0.017 0.000 0.875 92 R HN 0.404 nan 8.270 nan 0.000 0.462 93 E N -0.116 120.052 120.200 -0.053 0.000 2.140 93 E HA -0.023 4.327 4.350 0.000 0.000 0.191 93 E C 1.635 178.182 176.600 -0.088 0.000 0.973 93 E CA 0.540 56.895 56.400 -0.073 0.000 0.829 93 E CB 0.130 29.774 29.700 -0.093 0.000 0.781 93 E HN 0.195 nan 8.360 nan 0.000 0.466 94 I N 0.994 121.510 120.570 -0.090 0.000 2.286 94 I HA -0.243 3.927 4.170 0.000 0.000 0.248 94 I C 2.351 178.421 176.117 -0.079 0.000 1.115 94 I CA 1.383 62.621 61.300 -0.103 0.000 1.392 94 I CB -0.992 36.948 38.000 -0.101 0.000 1.065 94 I HN 0.253 nan 8.210 nan 0.000 0.418 95 Q N 0.771 120.536 119.800 -0.058 0.000 2.016 95 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 95 Q C 2.180 178.157 176.000 -0.038 0.000 0.978 95 Q CA 2.370 58.148 55.803 -0.041 0.000 0.833 95 Q CB 0.046 28.767 28.738 -0.029 0.000 0.895 95 Q HN 0.389 nan 8.270 nan 0.000 0.427 96 T N 0.719 115.251 114.554 -0.038 0.000 2.788 96 T HA -0.121 4.229 4.350 0.000 0.000 0.268 96 T C 1.746 176.422 174.700 -0.041 0.000 1.044 96 T CA 1.104 63.185 62.100 -0.031 0.000 1.139 96 T CB -0.372 68.481 68.868 -0.026 0.000 0.867 96 T HN 0.466 nan 8.240 nan 0.000 0.454 97 A N 0.907 123.688 122.820 -0.064 0.000 1.902 97 A HA -0.055 4.265 4.320 0.000 0.000 0.217 97 A C 2.570 180.114 177.584 -0.066 0.000 1.181 97 A CA 1.297 53.287 52.037 -0.078 0.000 0.623 97 A CB -1.022 17.909 19.000 -0.115 0.000 0.818 97 A HN 0.356 nan 8.150 nan 0.000 0.443 98 V N -0.044 119.833 119.914 -0.061 0.000 2.407 98 V HA -0.244 3.876 4.120 0.000 0.000 0.248 98 V C 2.666 178.745 176.094 -0.026 0.000 1.055 98 V CA 2.135 64.408 62.300 -0.046 0.000 1.049 98 V CB -0.745 31.055 31.823 -0.038 0.000 0.662 98 V HN 0.516 nan 8.190 nan 0.000 0.455 99 R N -0.624 119.864 120.500 -0.021 0.000 2.075 99 R HA -0.063 4.277 4.340 0.000 0.000 0.232 99 R C 2.269 178.564 176.300 -0.009 0.000 1.126 99 R CA 1.287 57.381 56.100 -0.009 0.000 0.963 99 R CB -0.353 29.943 30.300 -0.007 0.000 0.858 99 R HN 0.412 nan 8.270 nan 0.000 0.435 100 L N 0.406 121.620 121.223 -0.016 0.000 2.056 100 L HA -0.155 4.186 4.340 0.000 0.000 0.207 100 L C 2.244 179.104 176.870 -0.015 0.000 1.078 100 L CA 1.195 56.028 54.840 -0.012 0.000 0.749 100 L CB -0.229 41.822 42.059 -0.013 0.000 0.901 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 L N -1.190 120.017 121.223 -0.027 0.000 2.209 101 L HA -0.001 4.339 4.340 0.000 0.000 0.207 101 L C 0.395 177.254 176.870 -0.017 0.000 1.094 101 L CA -0.013 54.810 54.840 -0.028 0.000 0.790 101 L CB -0.016 42.014 42.059 -0.049 0.000 0.932 101 L HN 0.088 nan 8.230 nan 0.000 0.447 102 L N 0.055 121.270 121.223 -0.012 0.000 2.334 102 L HA 0.352 4.692 4.340 0.000 0.000 0.277 102 L C -1.895 174.980 176.870 0.008 0.000 1.075 102 L CA -1.525 53.316 54.840 0.001 0.000 0.804 102 L CB -0.058 42.005 42.059 0.006 0.000 1.174 102 L HN -0.262 nan 8.230 nan 0.000 0.438 103 P HA 0.039 nan 4.420 nan 0.000 0.270 103 P C 0.823 178.134 177.300 0.019 0.000 1.221 103 P CA 0.344 63.452 63.100 0.013 0.000 0.788 103 P CB 0.428 32.135 31.700 0.011 0.000 0.904 104 G N 1.627 110.438 108.800 0.018 0.000 2.864 104 G HA2 -0.378 3.582 3.960 0.000 0.000 0.250 104 G HA3 -0.378 3.582 3.960 0.000 0.000 0.250 104 G C 1.274 176.198 174.900 0.040 0.000 1.154 104 G CA 1.838 46.952 45.100 0.024 0.000 0.755 104 G HN 0.648 nan 8.290 nan 0.000 0.697 105 E N -0.687 119.543 120.200 0.049 0.000 2.415 105 E HA 0.200 4.550 4.350 0.000 0.000 0.197 105 E C 2.218 178.899 176.600 0.136 0.000 1.007 105 E CA 0.021 56.476 56.400 0.093 0.000 0.890 105 E CB -0.180 29.567 29.700 0.077 0.000 0.891 105 E HN 0.285 nan 8.360 nan 0.000 0.496 106 L N 0.246 121.500 121.223 0.051 0.000 2.275 106 L HA 0.177 4.517 4.340 0.000 0.000 0.215 106 L C 2.035 178.943 176.870 0.063 0.000 1.119 106 L CA 1.721 56.571 54.840 0.015 0.000 0.790 106 L CB -0.418 41.638 42.059 -0.005 0.000 0.919 106 L HN 0.283 nan 8.230 nan 0.000 0.443 107 A N -1.166 121.694 122.820 0.067 0.000 1.935 107 A HA -0.100 4.220 4.320 0.000 0.000 0.214 107 A C 2.293 179.920 177.584 0.072 0.000 1.178 107 A CA 1.030 53.100 52.037 0.054 0.000 0.640 107 A CB -0.283 18.736 19.000 0.031 0.000 0.825 107 A HN 0.363 nan 8.150 nan 0.000 0.447 108 K N -0.913 119.545 120.400 0.096 0.000 2.063 108 K HA -0.191 4.129 4.320 0.000 0.000 0.208 108 K C 1.948 178.576 176.600 0.047 0.000 1.048 108 K CA 1.901 58.224 56.287 0.061 0.000 0.928 108 K CB -0.322 32.206 32.500 0.047 0.000 0.713 108 K HN 0.630 nan 8.250 nan 0.000 0.442 109 H N -0.009 119.064 119.070 0.005 0.000 2.326 109 H HA -0.022 4.534 4.556 0.000 0.000 0.301 109 H C 1.982 177.314 175.328 0.007 0.000 1.081 109 H CA 1.531 57.583 56.048 0.007 0.000 1.334 109 H CB -0.362 29.406 29.762 0.010 0.000 1.385 109 H HN 0.258 nan 8.280 nan 0.000 0.504 110 A N 0.416 123.324 122.820 0.146 0.000 1.948 110 A HA -0.190 4.130 4.320 0.000 0.000 0.220 110 A C 2.550 180.157 177.584 0.038 0.000 1.177 110 A CA 1.995 54.076 52.037 0.074 0.000 0.636 110 A CB -0.930 18.100 19.000 0.049 0.000 0.815 110 A HN 0.263 nan 8.150 nan 0.000 0.449 111 V N -0.685 119.246 119.914 0.029 0.000 2.323 111 V HA -0.175 3.945 4.120 0.000 0.000 0.244 111 V C 2.791 178.886 176.094 0.001 0.000 1.041 111 V CA 2.126 64.430 62.300 0.006 0.000 1.025 111 V CB -0.788 31.035 31.823 -0.000 0.000 0.656 111 V HN 0.709 nan 8.190 nan 0.000 0.451 112 S N -0.066 115.631 115.700 -0.006 0.000 2.351 112 S HA -0.298 4.172 4.470 0.000 0.000 0.220 112 S C 2.042 176.643 174.600 0.002 0.000 1.035 112 S CA 2.242 60.430 58.200 -0.020 0.000 1.031 112 S CB -0.330 62.832 63.200 -0.063 0.000 0.928 112 S HN 0.583 nan 8.310 nan 0.000 0.433 113 E N 0.469 120.682 120.200 0.022 0.000 2.097 113 E HA -0.044 4.306 4.350 0.000 0.000 0.196 113 E C 2.056 178.670 176.600 0.022 0.000 1.000 113 E CA 1.525 57.944 56.400 0.032 0.000 0.804 113 E CB -1.090 28.642 29.700 0.053 0.000 0.740 113 E HN 0.600 nan 8.360 nan 0.000 0.454 114 G N -1.165 107.644 108.800 0.014 0.000 2.402 114 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 114 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 114 G C 1.685 176.587 174.900 0.004 0.000 1.162 114 G CA 1.280 46.381 45.100 0.002 0.000 0.777 114 G HN 0.298 nan 8.290 nan 0.000 0.539 115 T N 0.735 115.292 114.554 0.005 0.000 2.777 115 T HA -0.042 4.308 4.350 0.000 0.000 0.266 115 T C 2.308 177.019 174.700 0.017 0.000 1.040 115 T CA 1.340 63.445 62.100 0.008 0.000 1.141 115 T CB -0.125 68.744 68.868 0.002 0.000 0.868 115 T HN 0.255 nan 8.240 nan 0.000 0.444 116 K N 1.019 121.429 120.400 0.016 0.000 2.009 116 K HA -0.055 4.265 4.320 0.000 0.000 0.210 116 K C 2.690 179.312 176.600 0.036 0.000 1.049 116 K CA 1.352 57.653 56.287 0.023 0.000 0.929 116 K CB -0.352 32.160 32.500 0.021 0.000 0.714 116 K HN 0.287 nan 8.250 nan 0.000 0.440 117 A N 0.871 123.712 122.820 0.034 0.000 1.858 117 A HA -0.142 4.178 4.320 0.000 0.000 0.216 117 A C 2.374 179.996 177.584 0.063 0.000 1.190 117 A CA 1.619 53.682 52.037 0.044 0.000 0.617 117 A CB -0.796 18.218 19.000 0.024 0.000 0.827 117 A HN 0.092 nan 8.150 nan 0.000 0.443 118 V N 0.018 119.958 119.914 0.044 0.000 2.287 118 V HA -0.266 3.854 4.120 0.000 0.000 0.248 118 V C 2.779 178.945 176.094 0.120 0.000 1.053 118 V CA 2.582 64.922 62.300 0.067 0.000 1.027 118 V CB -1.383 30.459 31.823 0.032 0.000 0.646 118 V HN 0.644 nan 8.190 nan 0.000 0.447 119 T N -0.571 114.029 114.554 0.076 0.000 2.746 119 T HA -0.250 4.100 4.350 0.000 0.000 0.267 119 T C 1.928 176.670 174.700 0.070 0.000 1.039 119 T CA 1.772 63.911 62.100 0.065 0.000 1.142 119 T CB -0.210 68.681 68.868 0.038 0.000 0.866 119 T HN 0.440 nan 8.240 nan 0.000 0.444 120 K N 0.082 120.530 120.400 0.079 0.000 1.991 120 K HA -0.178 4.142 4.320 0.000 0.000 0.212 120 K C 2.221 178.875 176.600 0.090 0.000 1.049 120 K CA 1.546 57.877 56.287 0.072 0.000 0.932 120 K CB -0.435 32.110 32.500 0.075 0.000 0.717 120 K HN 0.416 nan 8.250 nan 0.000 0.441 121 Y N 1.849 122.155 120.300 0.010 0.000 2.114 121 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 121 Y C 2.210 178.114 175.900 0.007 0.000 1.165 121 Y CA 2.615 60.721 58.100 0.010 0.000 1.148 121 Y CB -0.610 37.855 38.460 0.010 0.000 0.972 121 Y HN 0.132 nan 8.280 nan 0.000 0.504 122 T N -0.400 114.189 114.554 0.059 0.000 2.708 122 T HA -0.207 4.143 4.350 0.000 0.000 0.266 122 T C 2.103 176.756 174.700 -0.079 0.000 1.037 122 T CA 1.940 64.022 62.100 -0.029 0.000 1.146 122 T CB -0.654 68.254 68.868 0.067 0.000 0.865 122 T HN 0.606 nan 8.240 nan 0.000 0.435 123 S N 1.343 117.021 115.700 -0.036 0.000 2.377 123 S HA 0.028 4.498 4.470 0.000 0.000 0.223 123 S C 1.543 176.107 174.600 -0.060 0.000 1.030 123 S CA 0.275 58.454 58.200 -0.036 0.000 0.970 123 S CB -0.388 62.806 63.200 -0.010 0.000 0.830 123 S HN 0.216 nan 8.310 nan 0.000 0.473 124 S N 3.024 118.685 115.700 -0.065 0.000 4.051 124 S HA 0.231 4.701 4.470 0.000 0.000 0.215 124 S C 0.247 174.760 174.600 -0.145 0.000 1.289 124 S CA -0.186 57.971 58.200 -0.072 0.000 0.907 124 S CB -0.378 62.801 63.200 -0.035 0.000 1.603 124 S HN 0.416 nan 8.310 nan 0.000 0.453 125 K N 0.000 120.321 120.400 -0.131 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 125 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543