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 3c9k_1_B DATA FIRST_RESID 36 DATA SEQUENCE SYSIYVYKVL KQVHPDTGIS SKAMSIMNSF 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 1.777 122.165 120.300 0.146 0.000 2.426 37 Y HA 0.431 4.981 4.550 0.000 0.000 0.249 37 Y C 2.259 178.295 175.900 0.227 0.000 1.103 37 Y CA 0.677 58.945 58.100 0.281 0.000 1.256 37 Y CB 0.495 39.071 38.460 0.194 0.000 1.208 37 Y HN 0.243 nan 8.280 nan 0.000 0.519 38 S N 0.852 116.694 115.700 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 0.076 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 0.661 121.171 120.570 -0.101 0.000 2.076 39 I HA -0.202 3.968 4.170 0.000 0.000 0.237 39 I C 2.244 178.229 176.117 -0.221 0.000 1.059 39 I CA 1.760 62.875 61.300 -0.309 0.000 1.317 39 I CB -1.720 35.837 38.000 -0.739 0.000 1.037 39 I HN 0.310 nan 8.210 nan 0.000 0.398 40 Y N 0.677 121.049 120.300 0.120 0.000 2.097 40 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 40 Y C 2.769 178.761 175.900 0.153 0.000 1.152 40 Y CA 1.590 59.773 58.100 0.139 0.000 1.136 40 Y CB -1.591 36.968 38.460 0.165 0.000 0.975 40 Y HN 0.042 nan 8.280 nan 0.000 0.498 41 V N -0.466 119.641 119.914 0.322 0.000 2.469 41 V HA -0.335 3.785 4.120 0.000 0.000 0.251 41 V C 1.992 178.171 176.094 0.142 0.000 1.064 41 V CA 1.953 64.375 62.300 0.205 0.000 1.066 41 V CB -0.702 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 -0.047 4.503 4.550 0.000 0.000 0.291 42 Y C 2.528 178.441 175.900 0.023 0.000 1.129 42 Y CA 2.052 60.163 58.100 0.019 0.000 1.161 42 Y CB -0.112 38.343 38.460 -0.008 0.000 0.997 42 Y HN 0.173 nan 8.280 nan 0.000 0.522 43 K N -0.437 120.102 120.400 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 1.663 58.046 56.287 0.159 0.000 0.928 43 K CB -0.829 31.752 32.500 0.135 0.000 0.713 43 K HN 0.275 nan 8.250 nan 0.000 0.442 44 V N 1.743 121.713 119.914 0.093 0.000 2.427 44 V HA -0.203 3.917 4.120 0.000 0.000 0.248 44 V C 2.336 178.426 176.094 -0.006 0.000 1.051 44 V CA 1.061 63.396 62.300 0.057 0.000 1.048 44 V CB -0.494 31.371 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 -0.213 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 2.625 57.372 54.840 -0.154 0.000 0.749 45 L CB -1.010 40.862 42.059 -0.311 0.000 0.890 45 L HN 0.537 nan 8.230 nan 0.000 0.431 46 K N -0.898 119.423 120.400 -0.130 0.000 2.103 46 K HA -0.282 4.038 4.320 0.000 0.000 0.207 46 K C 2.107 178.712 176.600 0.009 0.000 1.048 46 K CA 1.945 58.202 56.287 -0.050 0.000 0.930 46 K CB -0.723 31.785 32.500 0.012 0.000 0.716 46 K HN 0.606 nan 8.250 nan 0.000 0.444 47 Q N 0.754 120.566 119.800 0.020 0.000 2.170 47 Q HA -0.121 4.219 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 1.419 57.244 55.803 0.037 0.000 0.858 47 Q CB 0.166 28.930 28.738 0.043 0.000 0.907 47 Q HN 0.347 nan 8.270 nan 0.000 0.433 48 V N -0.804 119.144 119.914 0.057 0.000 2.672 48 V HA 0.001 4.121 4.120 0.000 0.000 0.242 48 V C -0.291 176.000 176.094 0.330 0.000 1.059 48 V CA 0.833 63.212 62.300 0.131 0.000 1.081 48 V CB 0.229 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 0.323 119.359 119.070 -0.056 0.000 2.917 49 H HA 0.404 4.960 4.556 0.000 0.000 0.279 49 H C -2.546 172.742 175.328 -0.066 0.000 1.211 49 H CA -2.359 53.655 56.048 -0.057 0.000 1.534 49 H CB 1.246 30.967 29.762 -0.067 0.000 1.581 49 H HN 0.197 nan 8.280 nan 0.000 0.510 50 P HA 0.072 nan 4.420 nan 0.000 0.258 50 P C -0.016 177.287 177.300 0.004 0.000 1.559 50 P CA 0.499 63.605 63.100 0.009 0.000 0.855 50 P CB 0.287 31.991 31.700 0.007 0.000 1.594 51 D N -4.787 115.616 120.400 0.005 0.000 2.489 51 D HA -0.001 4.639 4.640 0.000 0.000 0.343 51 D C -0.464 175.843 176.300 0.011 0.000 1.295 51 D CA 0.144 54.147 54.000 0.004 0.000 0.908 51 D CB -0.290 40.502 40.800 -0.012 0.000 1.382 51 D HN -0.102 nan 8.370 nan 0.000 0.468 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 1.863 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 1.844 110.631 108.800 -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 -0.916 173.963 174.900 -0.035 0.000 1.237 53 G CA -0.582 44.503 45.100 -0.025 0.000 0.978 53 G HN 0.770 nan 8.290 nan 0.000 0.498 54 I N -0.494 120.080 120.570 0.008 0.000 2.656 54 I HA 0.381 4.551 4.170 0.000 0.000 0.292 54 I C 0.403 176.553 176.117 0.056 0.000 1.144 54 I CA -0.725 60.580 61.300 0.009 0.000 1.038 54 I CB 2.142 40.128 38.000 -0.023 0.000 1.244 54 I HN 0.679 nan 8.210 nan 0.000 0.420 55 S N 3.869 119.589 115.700 0.033 0.000 2.593 55 S HA 0.210 4.680 4.470 0.000 0.000 0.269 55 S C 0.963 175.590 174.600 0.045 0.000 1.334 55 S CA -0.066 58.156 58.200 0.038 0.000 1.015 55 S CB 1.481 64.694 63.200 0.022 0.000 0.912 55 S HN 0.697 nan 8.310 nan 0.000 0.541 56 S N 1.374 117.098 115.700 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 57.335 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 0.937 52.980 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 0.072 119.696 119.600 0.040 0.000 2.229 59 M HA -0.108 4.372 4.480 0.000 0.000 0.264 59 M C 2.590 178.930 176.300 0.066 0.000 1.063 59 M CA 1.580 56.917 55.300 0.062 0.000 1.114 59 M CB -1.266 31.382 32.600 0.081 0.000 1.387 59 M HN 0.572 nan 8.290 nan 0.000 0.420 60 S N 0.905 116.637 115.700 0.053 0.000 2.359 60 S HA -0.144 4.326 4.470 0.000 0.000 0.224 60 S C 1.977 176.611 174.600 0.057 0.000 1.035 60 S CA 1.633 59.866 58.200 0.054 0.000 1.018 60 S CB -0.678 nan 63.200 nan 0.000 0.876 60 S HN 0.424 nan 8.310 nan 0.000 0.448 61 I N 0.705 121.303 120.570 0.046 0.000 2.127 61 I HA -0.254 3.917 4.170 0.000 0.000 0.241 61 I C 2.596 178.759 176.117 0.077 0.000 1.075 61 I CA 1.229 62.559 61.300 0.050 0.000 1.334 61 I CB -0.282 37.733 38.000 0.024 0.000 1.040 61 I HN 0.324 nan 8.210 nan 0.000 0.405 62 M N 0.130 119.766 119.600 0.059 0.000 2.106 62 M HA -0.235 4.245 4.480 0.000 0.000 0.259 62 M C 2.038 178.417 176.300 0.132 0.000 1.068 62 M CA 1.702 57.049 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 -0.193 118.573 118.700 0.111 0.000 2.166 63 N HA -0.084 4.656 4.740 0.000 0.000 0.186 63 N C 1.784 177.328 175.510 0.057 0.000 1.019 63 N CA 1.307 54.420 53.050 0.105 0.000 0.856 63 N CB -0.039 38.536 38.487 0.147 0.000 0.993 63 N HN 0.285 nan 8.380 nan 0.000 0.426 64 S N 0.633 116.378 115.700 0.076 0.000 2.368 64 S HA -0.099 4.371 4.470 0.000 0.000 0.225 64 S C 1.653 176.281 174.600 0.046 0.000 1.030 64 S CA 0.601 58.833 58.200 0.054 0.000 0.999 64 S CB -0.306 62.931 63.200 0.063 0.000 0.844 64 S HN 0.380 nan 8.310 nan 0.000 0.459 65 F N 2.371 122.292 119.950 -0.049 0.000 2.102 65 F HA -0.134 4.393 4.527 0.000 0.000 0.298 65 F C 2.081 177.824 175.800 -0.096 0.000 1.105 65 F CA 1.190 59.155 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 1.002 120.835 119.914 -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 -0.096 118.441 118.700 -0.272 0.000 2.188 67 N HA -0.183 4.558 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 1.303 121.627 120.400 -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 1.109 55.037 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 -1.321 119.057 120.570 -0.321 0.000 2.700 69 I HA -0.060 4.110 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 0.947 62.069 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 2.096 121.898 119.950 -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 1.830 59.731 58.000 -0.164 0.000 1.234 70 F CB -0.463 38.453 39.000 -0.139 0.000 1.002 70 F HN 0.101 nan 8.300 nan 0.000 0.472 71 E N 0.153 120.486 120.200 0.221 0.000 2.085 71 E HA -0.235 4.115 4.350 0.000 0.000 0.194 71 E C 2.355 178.919 176.600 -0.061 0.000 0.994 71 E CA 1.375 57.850 56.400 0.125 0.000 0.801 71 E CB -0.179 29.587 29.700 0.111 0.000 0.743 71 E HN 0.445 nan 8.360 nan 0.000 0.453 72 R N 0.337 120.783 120.500 -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 1.149 57.183 56.100 -0.110 0.000 0.945 72 R CB -0.383 29.853 30.300 -0.107 0.000 0.845 72 R HN 0.229 nan 8.270 nan 0.000 0.430 73 I N 0.619 121.063 120.570 -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 0.838 123.421 122.820 -0.396 0.000 2.014 74 A HA -0.030 4.290 4.320 0.000 0.000 0.218 74 A C 2.387 179.827 177.584 -0.241 0.000 1.163 74 A CA 1.543 53.352 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 0.455 nan 8.150 nan 0.000 0.449 75 G N -0.602 108.082 108.800 -0.193 0.000 2.414 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 75 G HA3 -0.177 3.783 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 0.891 45.903 45.100 -0.148 0.000 0.783 75 G HN 0.410 nan 8.290 nan 0.000 0.537 76 E N 0.823 120.921 120.200 -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 29.123 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 -1.247 114.269 115.700 -0.306 0.000 2.382 78 S HA -0.179 4.291 4.470 0.000 0.000 0.228 78 S C 2.186 176.375 174.600 -0.684 0.000 1.027 78 S CA 1.561 59.497 58.200 -0.440 0.000 0.991 78 S CB -0.336 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 0.198 120.374 120.500 -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 1.383 57.056 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 0.003 120.883 121.223 -0.572 0.000 2.079 80 L HA -0.172 4.168 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 1.356 55.999 54.840 -0.328 0.000 0.752 80 L CB -0.428 41.533 42.059 -0.164 0.000 0.896 80 L HN 0.349 nan 8.230 nan 0.000 0.433 81 A N -0.887 121.778 122.820 -0.259 0.000 1.898 81 A HA -0.209 4.111 4.320 0.000 0.000 0.216 81 A C 1.964 179.542 177.584 -0.009 0.000 1.181 81 A CA 1.384 53.343 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 -2.347 116.656 119.070 -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 -0.050 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 0.593 58.722 58.100 0.049 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 0.226 119.045 118.700 0.197 0.000 2.327 84 N HA 0.058 4.798 4.740 0.000 0.000 0.231 84 N C -0.594 174.967 175.510 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 0.861 121.324 120.400 0.104 0.000 3.415 85 K HA -0.242 4.078 4.320 0.000 0.000 0.271 85 K C -0.671 175.966 176.600 0.061 0.000 0.876 85 K CA 0.635 56.970 56.287 0.080 0.000 0.670 85 K CB -0.806 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 1.196 177.534 176.300 0.064 0.000 0.962 86 R CA -0.355 55.774 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 -0.460 115.267 115.700 0.047 0.000 2.558 87 S HA -0.001 4.469 4.470 0.000 0.000 0.217 87 S C 0.862 175.485 174.600 0.039 0.000 0.975 87 S CA 0.023 58.254 58.200 0.050 0.000 0.912 87 S CB 0.237 63.456 63.200 0.031 0.000 0.776 87 S HN 0.513 nan 8.310 nan 0.000 0.526 88 T N 1.260 115.828 114.554 0.023 0.000 2.863 88 T HA 0.592 4.942 4.350 0.000 0.000 0.285 88 T C -0.817 173.875 174.700 -0.014 0.000 1.009 88 T CA -0.888 61.216 62.100 0.007 0.000 0.989 88 T CB 0.821 69.693 68.868 0.007 0.000 1.004 88 T HN 0.256 nan 8.240 nan 0.000 0.455 89 I N 5.390 125.942 120.570 -0.030 0.000 2.294 89 I HA 0.191 4.361 4.170 0.000 0.000 0.295 89 I C 0.937 177.026 176.117 -0.047 0.000 1.098 89 I CA -0.327 60.938 61.300 -0.057 0.000 1.277 89 I CB 0.754 38.705 38.000 -0.081 0.000 1.434 89 I HN 0.649 nan 8.210 nan 0.000 0.498 90 T N 3.094 117.623 114.554 -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 1.299 70.155 68.868 -0.020 0.000 1.039 90 T HN 0.721 nan 8.240 nan 0.000 0.530 91 S N 0.239 115.919 115.700 -0.034 0.000 2.453 91 S HA -0.094 4.376 4.470 0.000 0.000 0.231 91 S C 1.836 176.413 174.600 -0.039 0.000 1.005 91 S CA 0.469 58.645 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 0.617 nan 8.310 nan 0.000 0.510 92 R N 0.787 121.269 120.500 -0.030 0.000 2.237 92 R HA 0.011 4.351 4.340 0.000 0.000 0.219 92 R C 1.655 177.932 176.300 -0.038 0.000 1.080 92 R CA 1.246 57.330 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 0.403 nan 8.270 nan 0.000 0.462 93 E N -0.118 120.050 120.200 -0.053 0.000 2.140 93 E HA -0.023 4.327 4.350 0.000 0.000 0.191 93 E C 1.634 178.181 176.600 -0.088 0.000 0.973 93 E CA 0.538 56.894 56.400 -0.073 0.000 0.829 93 E CB 0.131 29.775 29.700 -0.093 0.000 0.781 93 E HN 0.195 nan 8.360 nan 0.000 0.466 94 I N 0.995 121.512 120.570 -0.090 0.000 2.286 94 I HA -0.242 3.928 4.170 0.000 0.000 0.248 94 I C 2.351 178.420 176.117 -0.079 0.000 1.115 94 I CA 1.382 62.620 61.300 -0.103 0.000 1.392 94 I CB -0.991 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 0.773 120.538 119.800 -0.058 0.000 2.016 95 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 95 Q C 2.181 178.158 176.000 -0.038 0.000 0.978 95 Q CA 2.374 58.153 55.803 -0.041 0.000 0.833 95 Q CB 0.046 28.766 28.738 -0.029 0.000 0.895 95 Q HN 0.389 nan 8.270 nan 0.000 0.427 96 T N 0.722 115.253 114.554 -0.038 0.000 2.788 96 T HA -0.122 4.228 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 1.106 63.188 62.100 -0.031 0.000 1.139 96 T CB -0.374 68.479 68.868 -0.026 0.000 0.867 96 T HN 0.466 nan 8.240 nan 0.000 0.454 97 A N 0.905 123.687 122.820 -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 -1.021 17.910 19.000 -0.115 0.000 0.818 97 A HN 0.357 nan 8.150 nan 0.000 0.443 98 V N -0.047 119.830 119.914 -0.061 0.000 2.407 98 V HA -0.244 3.876 4.120 0.000 0.000 0.248 98 V C 2.665 178.744 176.094 -0.026 0.000 1.055 98 V CA 2.132 64.405 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 0.515 nan 8.190 nan 0.000 0.455 99 R N -0.623 119.864 120.500 -0.021 0.000 2.075 99 R HA -0.062 4.278 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 1.285 57.380 56.100 -0.009 0.000 0.963 99 R CB -0.352 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 0.407 121.620 121.223 -0.016 0.000 2.056 100 L HA -0.155 4.185 4.340 0.000 0.000 0.207 100 L C 2.244 179.105 176.870 -0.015 0.000 1.078 100 L CA 1.196 56.029 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 -1.189 120.018 121.223 -0.027 0.000 2.209 101 L HA -0.002 4.338 4.340 0.000 0.000 0.207 101 L C 0.393 177.253 176.870 -0.017 0.000 1.094 101 L CA -0.012 54.811 54.840 -0.028 0.000 0.790 101 L CB -0.015 42.015 42.059 -0.049 0.000 0.932 101 L HN 0.088 nan 8.230 nan 0.000 0.447 102 L N 0.053 121.268 121.223 -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 -1.528 53.313 54.840 0.001 0.000 0.804 102 L CB -0.054 42.009 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 0.824 178.135 177.300 0.019 0.000 1.221 103 P CA 0.345 63.453 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 1.631 110.441 108.800 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 1.839 46.953 45.100 0.024 0.000 0.755 104 G HN 0.648 nan 8.290 nan 0.000 0.697 105 E N -0.685 119.544 120.200 0.049 0.000 2.415 105 E HA 0.200 4.551 4.350 0.000 0.000 0.197 105 E C 2.219 178.900 176.600 0.136 0.000 1.007 105 E CA 0.022 56.478 56.400 0.093 0.000 0.890 105 E CB -0.180 29.566 29.700 0.077 0.000 0.891 105 E HN 0.285 nan 8.360 nan 0.000 0.496 106 L N 0.250 121.503 121.223 0.051 0.000 2.275 106 L HA 0.175 4.515 4.340 0.000 0.000 0.215 106 L C 2.036 178.944 176.870 0.063 0.000 1.119 106 L CA 1.725 56.574 54.840 0.015 0.000 0.790 106 L CB -0.420 41.635 42.059 -0.005 0.000 0.919 106 L HN 0.283 nan 8.230 nan 0.000 0.443 107 A N -1.167 121.694 122.820 0.067 0.000 1.935 107 A HA -0.101 4.219 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 1.032 53.102 52.037 0.054 0.000 0.640 107 A CB -0.284 18.735 19.000 0.031 0.000 0.825 107 A HN 0.363 nan 8.150 nan 0.000 0.447 108 K N -0.912 119.546 120.400 0.096 0.000 2.063 108 K HA -0.192 4.128 4.320 0.000 0.000 0.208 108 K C 1.949 178.577 176.600 0.047 0.000 1.048 108 K CA 1.905 58.229 56.287 0.061 0.000 0.928 108 K CB -0.323 32.205 32.500 0.047 0.000 0.713 108 K HN 0.630 nan 8.250 nan 0.000 0.442 109 H N -0.011 119.062 119.070 0.005 0.000 2.299 109 H HA -0.022 4.534 4.556 0.000 0.000 0.302 109 H C 1.982 177.314 175.328 0.007 0.000 1.078 109 H CA 1.532 57.584 56.048 0.007 0.000 1.323 109 H CB -0.363 29.405 29.762 0.010 0.000 1.381 109 H HN 0.259 nan 8.280 nan 0.000 0.498 110 A N 0.417 123.325 122.820 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 1.993 54.074 52.037 0.074 0.000 0.636 110 A CB -0.929 18.101 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 2.791 178.885 176.094 0.001 0.000 1.041 111 V CA 2.126 64.430 62.300 0.006 0.000 1.025 111 V CB -0.790 31.033 31.823 -0.000 0.000 0.656 111 V HN 0.709 nan 8.190 nan 0.000 0.451 112 S N -0.065 115.631 115.700 -0.006 0.000 2.351 112 S HA -0.298 4.172 4.470 0.000 0.000 0.220 112 S C 2.042 176.644 174.600 0.002 0.000 1.035 112 S CA 2.243 60.431 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 1.526 57.945 56.400 0.032 0.000 0.804 113 E CB -1.090 28.641 29.700 0.053 0.000 0.740 113 E HN 0.600 nan 8.360 nan 0.000 0.454 114 G N -1.166 107.642 108.800 0.014 0.000 2.402 114 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 114 G HA3 -0.224 3.736 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 0.732 115.289 114.554 0.005 0.000 2.777 115 T HA -0.042 4.308 4.350 0.000 0.000 0.266 115 T C 2.309 177.019 174.700 0.017 0.000 1.040 115 T CA 1.338 63.443 62.100 0.008 0.000 1.141 115 T CB -0.125 68.745 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 -0.054 4.266 4.320 0.000 0.000 0.210 116 K C 2.690 179.311 176.600 0.036 0.000 1.049 116 K CA 1.350 57.651 56.287 0.023 0.000 0.929 116 K CB -0.351 32.161 32.500 0.021 0.000 0.714 116 K HN 0.286 nan 8.250 nan 0.000 0.440 117 A N 0.872 123.712 122.820 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 0.064 0.000 1.190 117 A CA 1.619 53.682 52.037 0.044 0.000 0.617 117 A CB -0.797 18.217 19.000 0.024 0.000 0.827 117 A HN 0.092 nan 8.150 nan 0.000 0.443 118 V N 0.020 119.961 119.914 0.044 0.000 2.287 118 V HA -0.267 3.853 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 2.584 64.924 62.300 0.067 0.000 1.027 118 V CB -1.385 30.457 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 -0.251 4.099 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 1.774 63.913 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 0.441 nan 8.240 nan 0.000 0.444 120 K N 0.082 120.529 120.400 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 1.549 57.880 56.287 0.072 0.000 0.932 120 K CB -0.436 32.109 32.500 0.075 0.000 0.717 120 K HN 0.416 nan 8.250 nan 0.000 0.441 121 Y N 1.850 122.155 120.300 0.010 0.000 2.114 121 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 121 Y C 2.211 178.115 175.900 0.007 0.000 1.165 121 Y CA 2.616 60.721 58.100 0.010 0.000 1.148 121 Y CB -0.611 37.854 38.460 0.010 0.000 0.972 121 Y HN 0.132 nan 8.280 nan 0.000 0.504 122 T N -0.400 114.190 114.554 0.059 0.000 2.708 122 T HA -0.207 4.143 4.350 0.000 0.000 0.266 122 T C 2.104 176.756 174.700 -0.079 0.000 1.037 122 T CA 1.942 64.025 62.100 -0.029 0.000 1.146 122 T CB -0.655 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 1.342 117.020 115.700 -0.036 0.000 2.377 123 S HA 0.028 4.498 4.470 0.000 0.000 0.223 123 S C 1.542 176.106 174.600 -0.060 0.000 1.030 123 S CA 0.276 58.455 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 0.232 4.702 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 -0.187 57.970 58.200 -0.072 0.000 0.907 124 S CB -0.376 62.803 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