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 3alz_1_B DATA FIRST_RESID 32 DATA SEQUENCE cPKIVQQLGS DVLLPLTHER INTSMNKSIH IVVTMAKSLE NSVENKIVSL DATA SEQUENCE DPSEAGPPRY LKDRYRFYLE NLSLAIREST KKDEGWYFMT LEKNISVQRF DATA SEQUENCE cLHLKLYEQ 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 32 c HA 0.000 nan 4.570 nan 0.000 0.325 32 c C 0.000 174.101 174.090 0.018 0.000 1.270 32 c CA 0.000 56.382 56.329 0.088 0.000 1.963 32 c CB 0.000 42.638 42.510 0.213 0.000 2.134 33 P HA 0.071 nan 4.420 nan 0.000 0.265 33 P C -0.313 176.910 177.300 -0.129 0.000 1.187 33 P CA 0.295 63.240 63.100 -0.259 0.000 0.766 33 P CB 0.638 31.797 31.700 -0.901 0.000 0.820 34 K N 4.796 125.170 120.400 -0.043 0.000 2.299 34 K HA 0.259 4.579 4.320 0.000 0.000 0.268 34 K C -0.424 176.153 176.600 -0.038 0.000 1.075 34 K CA -0.583 55.717 56.287 0.021 0.000 0.936 34 K CB -0.089 32.483 32.500 0.121 0.000 1.228 34 K HN 0.503 nan 8.250 nan 0.000 0.454 35 I N 2.257 122.777 120.570 -0.084 0.000 2.336 35 I HA 0.346 4.516 4.170 0.000 0.000 0.292 35 I C -0.481 175.579 176.117 -0.096 0.000 0.991 35 I CA -0.854 60.418 61.300 -0.047 0.000 1.227 35 I CB 1.669 39.668 38.000 -0.002 0.000 1.366 35 I HN 0.139 nan 8.210 nan 0.000 0.466 36 V N 6.410 126.302 119.914 -0.037 0.000 2.834 36 V HA 0.638 4.758 4.120 0.000 0.000 0.313 36 V C -0.482 175.667 176.094 0.091 0.000 1.060 36 V CA -0.028 62.275 62.300 0.005 0.000 0.989 36 V CB 1.679 33.512 31.823 0.015 0.000 1.041 36 V HN 0.944 nan 8.190 nan 0.000 0.459 37 Q N 2.469 122.372 119.800 0.172 0.000 2.527 37 Q HA 0.300 4.640 4.340 0.000 0.000 0.280 37 Q C -1.437 174.476 176.000 -0.145 0.000 0.977 37 Q CA -0.749 55.137 55.803 0.139 0.000 0.837 37 Q CB 1.675 30.403 28.738 -0.018 0.000 1.454 37 Q HN 0.713 nan 8.270 nan 0.000 0.387 38 Q N 1.602 121.196 119.800 -0.343 0.000 2.339 38 Q HA -0.016 4.324 4.340 0.000 0.000 0.308 38 Q C -0.262 175.463 176.000 -0.459 0.000 1.097 38 Q CA 0.213 55.578 55.803 -0.730 0.000 1.007 38 Q CB 0.039 28.579 28.738 -0.330 0.000 1.051 38 Q HN 0.489 nan 8.270 nan 0.000 0.381 39 L N 2.825 123.754 121.223 -0.490 0.000 2.485 39 L HA 0.151 4.491 4.340 0.000 0.000 0.275 39 L C 1.411 178.168 176.870 -0.188 0.000 1.207 39 L CA 2.085 56.770 54.840 -0.258 0.000 0.855 39 L CB 0.441 42.381 42.059 -0.198 0.000 1.114 39 L HN 0.891 nan 8.230 nan 0.000 0.485 40 G N 1.968 110.688 108.800 -0.133 0.000 2.363 40 G HA2 -0.340 3.620 3.960 0.000 0.000 0.238 40 G HA3 -0.340 3.620 3.960 0.000 0.000 0.238 40 G C 0.464 175.304 174.900 -0.100 0.000 1.062 40 G CA 0.566 45.604 45.100 -0.103 0.000 0.629 40 G HN 1.167 nan 8.290 nan 0.000 0.514 41 S N 0.829 116.457 115.700 -0.119 0.000 2.598 41 S HA 0.416 4.886 4.470 0.000 0.000 0.256 41 S C -0.264 174.284 174.600 -0.088 0.000 1.350 41 S CA 0.439 58.580 58.200 -0.099 0.000 0.984 41 S CB 0.867 64.002 63.200 -0.108 0.000 0.930 41 S HN 0.265 nan 8.310 nan 0.000 0.577 42 D N 1.730 122.087 120.400 -0.071 0.000 2.441 42 D HA 0.330 4.970 4.640 0.000 0.000 0.221 42 D C 0.171 176.435 176.300 -0.060 0.000 1.156 42 D CA -0.346 53.616 54.000 -0.063 0.000 0.896 42 D CB 0.619 41.392 40.800 -0.045 0.000 1.028 42 D HN 0.580 nan 8.370 nan 0.000 0.509 43 V N 0.535 120.405 119.914 -0.073 0.000 2.637 43 V HA 0.348 4.468 4.120 0.000 0.000 0.296 43 V C -0.074 175.989 176.094 -0.052 0.000 1.046 43 V CA -0.724 61.532 62.300 -0.074 0.000 1.066 43 V CB 1.125 32.886 31.823 -0.105 0.000 0.968 43 V HN 0.261 nan 8.190 nan 0.000 0.483 44 L N 6.937 128.131 121.223 -0.049 0.000 2.343 44 L HA 0.741 5.081 4.340 0.000 0.000 0.278 44 L C -0.667 176.176 176.870 -0.044 0.000 0.996 44 L CA -0.393 54.427 54.840 -0.033 0.000 0.831 44 L CB 1.310 43.334 42.059 -0.060 0.000 1.232 44 L HN 0.835 nan 8.230 nan 0.000 0.413 45 L N 4.035 125.239 121.223 -0.032 0.000 2.404 45 L HA 0.714 5.054 4.340 0.000 0.000 0.272 45 L C -2.539 174.334 176.870 0.005 0.000 0.980 45 L CA -1.912 52.910 54.840 -0.031 0.000 0.836 45 L CB 1.416 43.423 42.059 -0.087 0.000 1.238 45 L HN 0.364 nan 8.230 nan 0.000 0.408 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C 0.897 178.231 177.300 0.058 0.000 1.252 46 P CA -0.073 63.026 63.100 -0.002 0.000 0.780 46 P CB 0.900 32.579 31.700 -0.034 0.000 0.829 47 L N 1.318 122.577 121.223 0.061 0.000 2.129 47 L HA -0.135 4.205 4.340 0.000 0.000 0.212 47 L C 1.463 178.401 176.870 0.113 0.000 1.087 47 L CA 1.481 56.388 54.840 0.112 0.000 0.757 47 L CB -0.660 41.490 42.059 0.152 0.000 0.896 47 L HN 0.378 nan 8.230 nan 0.000 0.434 48 T N -2.049 112.486 114.554 -0.032 0.000 2.780 48 T HA 0.032 4.382 4.350 0.000 0.000 0.294 48 T C 0.399 175.198 174.700 0.164 0.000 0.949 48 T CA -0.485 61.604 62.100 -0.018 0.000 1.074 48 T CB 0.604 69.330 68.868 -0.236 0.000 0.910 48 T HN 0.143 nan 8.240 nan 0.000 0.501 49 H N 3.726 122.888 119.070 0.153 0.000 3.663 49 H HA 0.354 4.910 4.556 0.000 0.000 0.250 49 H C 0.155 175.518 175.328 0.058 0.000 1.363 49 H CA 0.227 56.330 56.048 0.091 0.000 1.259 49 H CB -0.428 29.395 29.762 0.103 0.000 1.435 49 H HN 0.703 nan 8.280 nan 0.000 0.692 50 E N -0.200 119.990 120.200 -0.017 0.000 2.275 50 E HA 0.238 4.588 4.350 0.000 0.000 0.270 50 E C 0.429 176.980 176.600 -0.082 0.000 0.882 50 E CA -0.772 55.588 56.400 -0.066 0.000 0.758 50 E CB 0.903 30.601 29.700 -0.003 0.000 1.195 50 E HN 0.071 nan 8.360 nan 0.000 0.419 51 R N 3.158 123.596 120.500 -0.103 0.000 2.075 51 R HA 0.173 4.514 4.340 0.000 0.000 0.226 51 R C 1.717 177.971 176.300 -0.076 0.000 1.114 51 R CA 0.587 56.630 56.100 -0.094 0.000 0.972 51 R CB -0.416 29.825 30.300 -0.098 0.000 0.869 51 R HN 0.769 nan 8.270 nan 0.000 0.437 52 I N 1.697 122.230 120.570 -0.062 0.000 2.874 52 I HA -0.266 3.904 4.170 0.000 0.000 0.271 52 I C -0.472 175.620 176.117 -0.042 0.000 1.263 52 I CA 0.523 61.796 61.300 -0.046 0.000 1.443 52 I CB -0.283 37.698 38.000 -0.031 0.000 1.100 52 I HN 0.082 nan 8.210 nan 0.000 0.480 53 N N 0.241 118.910 118.700 -0.051 0.000 2.452 53 N HA 0.084 4.824 4.740 0.000 0.000 0.266 53 N C 0.354 175.830 175.510 -0.058 0.000 1.175 53 N CA 0.526 53.545 53.050 -0.051 0.000 0.945 53 N CB 0.867 39.314 38.487 -0.068 0.000 1.063 53 N HN -0.003 nan 8.380 nan 0.000 0.472 54 T N -1.889 112.639 114.554 -0.043 0.000 3.259 54 T HA 0.045 4.395 4.350 0.000 0.000 0.287 54 T C 0.327 175.013 174.700 -0.024 0.000 0.874 54 T CA -0.404 61.672 62.100 -0.040 0.000 0.878 54 T CB 0.112 68.958 68.868 -0.037 0.000 1.223 54 T HN 0.379 nan 8.240 nan 0.000 0.630 55 S N 4.104 119.793 115.700 -0.018 0.000 2.519 55 S HA 0.229 4.699 4.470 0.000 0.000 0.310 55 S C 0.534 175.133 174.600 -0.002 0.000 1.201 55 S CA -0.416 57.781 58.200 -0.006 0.000 1.179 55 S CB -0.714 62.486 63.200 0.001 0.000 1.104 55 S HN 0.462 nan 8.310 nan 0.000 0.527 56 M N 4.253 123.855 119.600 0.004 0.000 2.480 56 M HA 0.444 4.924 4.480 0.000 0.000 0.320 56 M C -0.488 175.824 176.300 0.020 0.000 1.141 56 M CA -0.909 54.399 55.300 0.013 0.000 1.102 56 M CB -0.097 32.511 32.600 0.014 0.000 1.249 56 M HN 0.533 nan 8.290 nan 0.000 0.446 57 N N 0.830 119.544 118.700 0.023 0.000 3.061 57 N HA 0.551 5.291 4.740 0.000 0.000 0.346 57 N C -1.009 174.520 175.510 0.031 0.000 1.392 57 N CA -1.025 52.040 53.050 0.025 0.000 0.762 57 N CB 0.570 39.071 38.487 0.024 0.000 1.367 57 N HN 0.264 nan 8.380 nan 0.000 0.607 58 K N -0.944 119.475 120.400 0.032 0.000 2.350 58 K HA 0.345 4.666 4.320 0.000 0.000 0.279 58 K C -0.460 176.166 176.600 0.044 0.000 1.027 58 K CA 0.207 56.516 56.287 0.035 0.000 0.969 58 K CB 0.423 32.942 32.500 0.032 0.000 0.954 58 K HN 0.642 nan 8.250 nan 0.000 0.474 59 S N 4.247 119.976 115.700 0.049 0.000 2.779 59 S HA 0.186 4.657 4.470 0.000 0.000 0.235 59 S C 0.831 175.471 174.600 0.067 0.000 0.764 59 S CA -0.044 58.193 58.200 0.061 0.000 1.050 59 S CB -0.981 62.258 63.200 0.065 0.000 1.485 59 S HN 0.727 nan 8.310 nan 0.000 0.485 60 I N 1.173 121.779 120.570 0.061 0.000 4.792 60 I HA -0.373 3.797 4.170 0.000 0.000 0.050 60 I C 0.793 176.973 176.117 0.106 0.000 0.633 60 I CA 2.242 63.587 61.300 0.075 0.000 0.487 60 I CB -0.813 37.233 38.000 0.077 0.000 0.488 60 I HN 0.635 nan 8.210 nan 0.000 0.159 61 H N 1.068 120.141 119.070 0.004 0.000 2.609 61 H HA 0.585 5.142 4.556 0.000 0.000 0.344 61 H C -1.223 174.094 175.328 -0.018 0.000 1.040 61 H CA -0.725 55.314 56.048 -0.015 0.000 1.216 61 H CB 1.279 31.029 29.762 -0.020 0.000 1.529 61 H HN 0.100 nan 8.280 nan 0.000 0.519 62 I N 5.619 126.087 120.570 -0.169 0.000 2.377 62 I HA 0.233 4.403 4.170 0.000 0.000 0.293 62 I C -0.330 175.659 176.117 -0.214 0.000 0.987 62 I CA -0.556 60.675 61.300 -0.114 0.000 1.185 62 I CB 1.663 39.579 38.000 -0.140 0.000 1.341 62 I HN 0.233 nan 8.210 nan 0.000 0.455 63 V N 6.400 126.282 119.914 -0.053 0.000 2.656 63 V HA 0.572 4.692 4.120 0.000 0.000 0.307 63 V C -0.504 175.552 176.094 -0.064 0.000 1.051 63 V CA -0.821 61.439 62.300 -0.067 0.000 0.893 63 V CB 2.138 34.005 31.823 0.074 0.000 0.999 63 V HN 0.351 nan 8.190 nan 0.000 0.426 64 V N 3.760 123.593 119.914 -0.134 0.000 2.378 64 V HA 0.666 4.786 4.120 0.000 0.000 0.288 64 V C 0.353 176.442 176.094 -0.009 0.000 1.016 64 V CA -0.206 62.072 62.300 -0.038 0.000 0.840 64 V CB 1.823 33.587 31.823 -0.098 0.000 0.994 64 V HN 1.099 nan 8.190 nan 0.000 0.431 65 T N 2.205 116.824 114.554 0.108 0.000 2.927 65 T HA 0.850 5.200 4.350 0.000 0.000 0.286 65 T C -0.587 174.191 174.700 0.131 0.000 1.040 65 T CA -0.868 61.285 62.100 0.089 0.000 1.010 65 T CB 2.353 71.282 68.868 0.102 0.000 1.177 65 T HN 0.508 nan 8.240 nan 0.000 0.546 66 M N 1.379 121.009 119.600 0.050 0.000 2.294 66 M HA 0.571 5.051 4.480 0.000 0.000 0.280 66 M C -2.101 174.232 176.300 0.055 0.000 1.085 66 M CA -0.513 54.736 55.300 -0.087 0.000 0.969 66 M CB 1.606 33.864 32.600 -0.570 0.000 1.770 66 M HN 1.118 nan 8.290 nan 0.000 0.485 67 A N 4.669 127.640 122.820 0.252 0.000 2.304 67 A HA 0.577 4.897 4.320 0.000 0.000 0.323 67 A C 0.691 178.448 177.584 0.289 0.000 1.195 67 A CA -0.525 51.662 52.037 0.250 0.000 0.826 67 A CB 1.183 20.368 19.000 0.309 0.000 1.184 67 A HN 0.933 nan 8.150 nan 0.000 0.496 68 K N 0.867 121.390 120.400 0.205 0.000 1.978 68 K HA -0.068 4.252 4.320 0.000 0.000 0.214 68 K C 0.979 177.818 176.600 0.399 0.000 1.049 68 K CA 1.834 58.258 56.287 0.228 0.000 0.939 68 K CB -0.157 32.434 32.500 0.152 0.000 0.721 68 K HN 0.697 nan 8.250 nan 0.000 0.441 69 S N -0.587 115.314 115.700 0.336 0.000 2.536 69 S HA 0.278 4.748 4.470 0.000 0.000 0.298 69 S C 0.473 175.114 174.600 0.068 0.000 1.083 69 S CA -0.679 57.745 58.200 0.374 0.000 0.995 69 S CB 1.359 64.687 63.200 0.213 0.000 1.058 69 S HN 0.094 nan 8.310 nan 0.000 0.488 70 L N 2.383 123.383 121.223 -0.371 0.000 2.395 70 L HA 0.336 4.676 4.340 0.000 0.000 0.218 70 L C 1.078 177.793 176.870 -0.259 0.000 1.130 70 L CA 1.078 55.591 54.840 -0.544 0.000 0.826 70 L CB -0.318 41.090 42.059 -1.084 0.000 0.941 70 L HN 0.737 nan 8.230 nan 0.000 0.451 71 E N 1.017 121.130 120.200 -0.145 0.000 2.089 71 E HA -0.020 4.330 4.350 0.000 0.000 0.284 71 E C -0.258 176.323 176.600 -0.032 0.000 1.023 71 E CA -0.122 56.235 56.400 -0.072 0.000 0.819 71 E CB 0.063 29.746 29.700 -0.029 0.000 1.076 71 E HN 0.244 nan 8.360 nan 0.000 0.396 72 N N 3.294 121.969 118.700 -0.041 0.000 2.746 72 N HA -0.206 4.534 4.740 0.000 0.000 0.250 72 N C -0.033 175.468 175.510 -0.014 0.000 1.055 72 N CA 0.882 53.918 53.050 -0.023 0.000 0.699 72 N CB -1.149 37.335 38.487 -0.006 0.000 0.919 72 N HN 0.605 nan 8.380 nan 0.000 0.548 73 S N -0.956 114.723 115.700 -0.034 0.000 2.612 73 S HA 0.306 4.776 4.470 0.000 0.000 0.236 73 S C 1.255 175.851 174.600 -0.007 0.000 1.395 73 S CA 1.747 59.936 58.200 -0.017 0.000 1.010 73 S CB 0.870 64.036 63.200 -0.055 0.000 0.829 73 S HN 1.070 nan 8.310 nan 0.000 0.491 74 V N -1.054 118.852 119.914 -0.013 0.000 6.013 74 V HA 0.242 4.362 4.120 0.000 0.000 0.097 74 V C -1.082 174.993 176.094 -0.032 0.000 1.090 74 V CA 1.146 63.436 62.300 -0.016 0.000 0.655 74 V CB -1.593 30.234 31.823 0.007 0.000 0.833 74 V HN 1.447 nan 8.190 nan 0.000 0.713 75 E N 1.984 122.182 120.200 -0.004 0.000 7.230 75 E HA -0.116 4.235 4.350 0.000 0.000 0.212 75 E C -1.198 175.388 176.600 -0.023 0.000 0.998 75 E CA 0.723 57.115 56.400 -0.013 0.000 1.594 75 E CB -1.220 28.413 29.700 -0.112 0.000 0.917 75 E HN 0.737 nan 8.360 nan 0.000 0.275 76 N N 3.814 122.506 118.700 -0.014 0.000 2.430 76 N HA 0.290 5.030 4.740 0.000 0.000 0.298 76 N C -0.516 174.961 175.510 -0.055 0.000 1.130 76 N CA -0.735 52.296 53.050 -0.032 0.000 0.894 76 N CB 1.465 39.937 38.487 -0.026 0.000 1.209 76 N HN 0.365 nan 8.380 nan 0.000 0.503 77 K N 1.547 121.910 120.400 -0.061 0.000 2.297 77 K HA 0.205 4.525 4.320 0.000 0.000 0.286 77 K C 0.703 177.221 176.600 -0.138 0.000 1.053 77 K CA -0.386 55.851 56.287 -0.085 0.000 0.940 77 K CB 0.589 33.049 32.500 -0.067 0.000 1.019 77 K HN 0.396 nan 8.250 nan 0.000 0.475 78 I N 3.253 123.702 120.570 -0.202 0.000 2.628 78 I HA 0.046 4.216 4.170 0.000 0.000 0.255 78 I C 0.487 176.451 176.117 -0.256 0.000 1.119 78 I CA 0.686 61.783 61.300 -0.338 0.000 1.448 78 I CB 0.298 38.031 38.000 -0.445 0.000 1.133 78 I HN 0.401 nan 8.210 nan 0.000 0.438 79 V N -0.761 118.980 119.914 -0.289 0.000 2.971 79 V HA 0.388 4.508 4.120 0.000 0.000 0.281 79 V C -1.286 174.573 176.094 -0.391 0.000 1.470 79 V CA -0.410 61.640 62.300 -0.417 0.000 0.966 79 V CB 2.130 33.462 31.823 -0.817 0.000 1.156 79 V HN 0.144 nan 8.190 nan 0.000 0.441 80 S N 4.774 120.273 115.700 -0.336 0.000 2.578 80 S HA 1.037 5.507 4.470 0.000 0.000 0.301 80 S C -1.007 173.348 174.600 -0.409 0.000 1.091 80 S CA -0.214 57.803 58.200 -0.306 0.000 1.032 80 S CB 1.482 64.609 63.200 -0.122 0.000 1.064 80 S HN 1.760 nan 8.310 nan 0.000 0.508 81 L N 1.138 122.031 121.223 -0.550 0.000 2.866 81 L HA 0.748 5.088 4.340 0.000 0.000 0.262 81 L C -1.903 174.706 176.870 -0.434 0.000 0.986 81 L CA -0.764 53.819 54.840 -0.429 0.000 0.925 81 L CB 1.687 43.529 42.059 -0.361 0.000 1.484 81 L HN 0.500 nan 8.230 nan 0.000 0.414 82 D N 1.945 122.204 120.400 -0.234 0.000 2.492 82 D HA 0.572 5.212 4.640 0.000 0.000 0.248 82 D C -2.082 174.184 176.300 -0.056 0.000 1.101 82 D CA -2.056 51.866 54.000 -0.130 0.000 0.840 82 D CB 2.339 43.102 40.800 -0.062 0.000 1.209 82 D HN 0.573 nan 8.370 nan 0.000 0.524 83 P HA 0.027 nan 4.420 nan 0.000 0.259 83 P C 0.073 177.382 177.300 0.014 0.000 1.307 83 P CA 0.166 63.273 63.100 0.011 0.000 0.768 83 P CB 0.207 31.924 31.700 0.029 0.000 1.199 84 S N -1.063 114.641 115.700 0.006 0.000 2.554 84 S HA 0.143 4.613 4.470 0.000 0.000 0.226 84 S C 0.451 175.056 174.600 0.009 0.000 0.980 84 S CA -0.056 58.151 58.200 0.011 0.000 0.939 84 S CB 0.290 63.498 63.200 0.013 0.000 0.832 84 S HN 0.166 nan 8.310 nan 0.000 0.486 85 E N 0.343 120.546 120.200 0.006 0.000 2.288 85 E HA 0.741 5.091 4.350 0.000 0.000 0.268 85 E C 0.126 176.735 176.600 0.015 0.000 0.885 85 E CA -0.362 56.043 56.400 0.008 0.000 0.767 85 E CB 1.438 31.138 29.700 0.000 0.000 1.220 85 E HN -0.020 nan 8.360 nan 0.000 0.427 86 A N 2.833 125.663 122.820 0.018 0.000 2.095 86 A HA 0.310 4.630 4.320 0.000 0.000 0.212 86 A C 1.174 178.774 177.584 0.028 0.000 1.162 86 A CA 0.548 52.599 52.037 0.024 0.000 0.753 86 A CB -0.405 18.609 19.000 0.022 0.000 0.840 86 A HN 0.547 nan 8.150 nan 0.000 0.468 87 G N 2.406 111.220 108.800 0.023 0.000 2.272 87 G HA2 0.397 4.357 3.960 0.000 0.000 0.247 87 G HA3 0.397 4.357 3.960 0.000 0.000 0.247 87 G C -1.914 173.007 174.900 0.036 0.000 1.272 87 G CA -0.506 44.610 45.100 0.026 0.000 0.921 87 G HN 0.313 nan 8.290 nan 0.000 0.495 88 P HA 0.084 nan 4.420 nan 0.000 0.266 88 P C -2.037 175.314 177.300 0.085 0.000 1.193 88 P CA -0.692 62.461 63.100 0.087 0.000 0.770 88 P CB 0.234 31.993 31.700 0.098 0.000 0.836 89 P HA 0.115 nan 4.420 nan 0.000 0.272 89 P C -0.328 176.996 177.300 0.039 0.000 1.230 89 P CA -0.227 62.847 63.100 -0.043 0.000 0.788 89 P CB 0.616 32.165 31.700 -0.252 0.000 0.949 90 R N 1.325 121.796 120.500 -0.048 0.000 2.230 90 R HA 0.405 4.745 4.340 0.000 0.000 0.337 90 R C -0.559 175.747 176.300 0.010 0.000 1.063 90 R CA -0.656 55.473 56.100 0.047 0.000 0.935 90 R CB -0.292 30.015 30.300 0.012 0.000 1.121 90 R HN 0.371 nan 8.270 nan 0.000 0.486 91 Y N 2.243 122.534 120.300 -0.016 0.000 2.316 91 Y HA 0.197 4.747 4.550 0.000 0.000 0.324 91 Y C 1.257 177.155 175.900 -0.002 0.000 1.267 91 Y CA -1.178 56.914 58.100 -0.014 0.000 1.311 91 Y CB 1.412 39.898 38.460 0.044 0.000 1.267 91 Y HN 0.395 nan 8.280 nan 0.000 0.516 92 L N 1.111 122.418 121.223 0.140 0.000 2.872 92 L HA 0.276 4.616 4.340 0.000 0.000 0.245 92 L C 0.734 177.682 176.870 0.131 0.000 1.211 92 L CA -0.514 54.378 54.840 0.087 0.000 1.013 92 L CB -0.585 41.489 42.059 0.024 0.000 1.326 92 L HN 0.560 nan 8.230 nan 0.000 0.525 93 K N 0.810 121.351 120.400 0.235 0.000 2.803 93 K HA -0.108 4.212 4.320 0.000 0.000 0.314 93 K C 0.725 177.484 176.600 0.265 0.000 1.094 93 K CA 1.376 57.887 56.287 0.374 0.000 0.954 93 K CB 0.172 32.937 32.500 0.440 0.000 0.951 93 K HN 0.081 nan 8.250 nan 0.000 0.471 94 D N -3.014 117.514 120.400 0.215 0.000 1.274 94 D HA -0.035 4.605 4.640 0.000 0.000 0.860 94 D C 0.700 176.988 176.300 -0.019 0.000 0.364 94 D CA 0.137 54.185 54.000 0.081 0.000 1.382 94 D CB -0.095 40.760 40.800 0.092 0.000 0.968 94 D HN 0.536 nan 8.370 nan 0.000 0.390 95 R N -0.397 120.036 120.500 -0.112 0.000 2.549 95 R HA 0.249 4.589 4.340 0.000 0.000 0.361 95 R C -0.300 175.761 176.300 -0.399 0.000 0.969 95 R CA -0.331 55.599 56.100 -0.284 0.000 1.158 95 R CB 0.927 31.017 30.300 -0.349 0.000 1.456 95 R HN 0.019 nan 8.270 nan 0.000 0.540 96 Y N 1.089 121.375 120.300 -0.024 0.000 2.326 96 Y HA 0.450 5.000 4.550 0.000 0.000 0.324 96 Y C 0.437 176.196 175.900 -0.234 0.000 1.291 96 Y CA -0.628 57.482 58.100 0.017 0.000 1.348 96 Y CB 0.726 39.346 38.460 0.266 0.000 1.294 96 Y HN -0.167 nan 8.280 nan 0.000 0.525 97 R N 1.336 121.942 120.500 0.177 0.000 2.536 97 R HA 0.478 4.818 4.340 0.000 0.000 0.269 97 R C -2.524 173.882 176.300 0.176 0.000 1.113 97 R CA -0.643 55.463 56.100 0.010 0.000 0.948 97 R CB 0.720 30.947 30.300 -0.122 0.000 1.237 97 R HN 0.576 nan 8.270 nan 0.000 0.441 98 F N 3.589 123.503 119.950 -0.060 0.000 2.579 98 F HA 0.624 5.151 4.527 0.000 0.000 0.324 98 F C -1.458 173.991 175.800 -0.585 0.000 1.058 98 F CA -0.790 57.083 58.000 -0.212 0.000 0.944 98 F CB 1.725 40.696 39.000 -0.049 0.000 1.245 98 F HN 0.547 nan 8.300 nan 0.000 0.477 99 Y N 6.382 126.253 120.300 -0.714 0.000 2.488 99 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 99 Y C 0.625 176.175 175.900 -0.583 0.000 1.013 99 Y CA -0.769 57.067 58.100 -0.440 0.000 1.304 99 Y CB 1.172 39.449 38.460 -0.305 0.000 1.098 99 Y HN 0.519 nan 8.280 nan 0.000 0.498 100 L N 2.818 123.985 121.223 -0.094 0.000 2.129 100 L HA -0.193 4.147 4.340 0.000 0.000 0.212 100 L C 2.052 178.915 176.870 -0.012 0.000 1.087 100 L CA 2.117 56.989 54.840 0.053 0.000 0.757 100 L CB -0.255 41.892 42.059 0.148 0.000 0.896 100 L HN 0.763 nan 8.230 nan 0.000 0.434 101 E N -0.306 119.888 120.200 -0.010 0.000 2.077 101 E HA -0.217 4.133 4.350 0.000 0.000 0.193 101 E C 0.974 177.540 176.600 -0.056 0.000 0.989 101 E CA 1.375 57.765 56.400 -0.017 0.000 0.800 101 E CB -0.587 29.111 29.700 -0.003 0.000 0.746 101 E HN 0.624 nan 8.360 nan 0.000 0.452 102 N N 0.651 119.292 118.700 -0.097 0.000 2.177 102 N HA 0.184 4.924 4.740 0.000 0.000 0.218 102 N C 0.271 175.684 175.510 -0.162 0.000 1.182 102 N CA -0.048 52.928 53.050 -0.123 0.000 0.882 102 N CB 1.201 39.600 38.487 -0.147 0.000 1.052 102 N HN 0.060 nan 8.380 nan 0.000 0.519 103 L N 1.634 122.718 121.223 -0.232 0.000 3.781 103 L HA -0.220 4.120 4.340 0.000 0.000 0.426 103 L C -0.291 176.423 176.870 -0.260 0.000 1.197 103 L CA 0.480 55.166 54.840 -0.258 0.000 0.907 103 L CB -2.275 39.714 42.059 -0.117 0.000 1.812 103 L HN 0.209 nan 8.230 nan 0.000 0.956 104 S N -0.278 115.225 115.700 -0.330 0.000 2.501 104 S HA 0.799 5.269 4.470 0.000 0.000 0.301 104 S C -0.592 174.021 174.600 0.020 0.000 1.096 104 S CA -0.963 57.177 58.200 -0.100 0.000 1.063 104 S CB 3.110 66.265 63.200 -0.075 0.000 1.042 104 S HN 0.265 nan 8.310 nan 0.000 0.494 105 L N 2.289 123.615 121.223 0.173 0.000 2.329 105 L HA 0.864 5.204 4.340 0.000 0.000 0.279 105 L C -0.422 176.603 176.870 0.259 0.000 1.014 105 L CA -0.472 54.555 54.840 0.312 0.000 0.814 105 L CB 1.585 43.892 42.059 0.413 0.000 1.257 105 L HN 1.003 nan 8.230 nan 0.000 0.424 106 A N 6.047 129.046 122.820 0.299 0.000 2.330 106 A HA 0.761 5.081 4.320 0.000 0.000 0.327 106 A C -0.844 176.796 177.584 0.094 0.000 1.155 106 A CA -0.471 51.685 52.037 0.198 0.000 0.803 106 A CB 0.699 19.876 19.000 0.295 0.000 1.208 106 A HN 0.678 nan 8.150 nan 0.000 0.477 107 I N 3.215 123.781 120.570 -0.007 0.000 2.405 107 I HA 0.260 4.430 4.170 0.000 0.000 0.280 107 I C 0.259 176.301 176.117 -0.126 0.000 1.027 107 I CA -0.361 60.861 61.300 -0.129 0.000 1.161 107 I CB 1.161 39.084 38.000 -0.128 0.000 1.300 107 I HN 0.704 nan 8.210 nan 0.000 0.463 108 R N 4.872 125.287 120.500 -0.140 0.000 2.643 108 R HA 0.127 4.467 4.340 0.000 0.000 0.270 108 R C 0.118 176.349 176.300 -0.115 0.000 1.061 108 R CA -0.226 55.810 56.100 -0.107 0.000 1.107 108 R CB 0.265 30.507 30.300 -0.097 0.000 0.999 108 R HN 0.548 nan 8.270 nan 0.000 0.460 109 E N 0.296 120.443 120.200 -0.088 0.000 2.199 109 E HA -0.208 4.142 4.350 0.000 0.000 0.208 109 E C -0.372 176.176 176.600 -0.086 0.000 1.310 109 E CA 0.636 56.988 56.400 -0.080 0.000 0.709 109 E CB -1.195 28.463 29.700 -0.070 0.000 1.127 109 E HN 0.730 nan 8.360 nan 0.000 0.354 110 S N -0.167 115.478 115.700 -0.093 0.000 2.559 110 S HA 0.239 4.709 4.470 0.000 0.000 0.282 110 S C 0.506 175.065 174.600 -0.069 0.000 1.336 110 S CA 0.192 58.340 58.200 -0.086 0.000 1.037 110 S CB 1.400 64.544 63.200 -0.093 0.000 0.853 110 S HN 0.427 nan 8.310 nan 0.000 0.523 111 T N -1.718 112.808 114.554 -0.047 0.000 2.865 111 T HA 0.498 4.849 4.350 0.000 0.000 0.294 111 T C 0.336 175.025 174.700 -0.019 0.000 1.119 111 T CA -1.128 60.952 62.100 -0.034 0.000 1.007 111 T CB 1.442 70.299 68.868 -0.018 0.000 1.225 111 T HN 0.514 nan 8.240 nan 0.000 0.515 112 K N 0.070 120.461 120.400 -0.014 0.000 2.442 112 K HA 0.010 4.330 4.320 0.000 0.000 0.199 112 K C 1.395 178.008 176.600 0.022 0.000 1.044 112 K CA 0.837 57.122 56.287 -0.003 0.000 0.941 112 K CB -0.001 32.500 32.500 0.001 0.000 0.759 112 K HN 0.318 nan 8.250 nan 0.000 0.472 113 K N 0.450 120.869 120.400 0.031 0.000 2.487 113 K HA -0.012 4.308 4.320 0.000 0.000 0.192 113 K C 0.326 176.979 176.600 0.089 0.000 1.027 113 K CA 0.615 56.936 56.287 0.057 0.000 1.054 113 K CB 0.389 32.921 32.500 0.053 0.000 0.824 113 K HN 0.198 nan 8.250 nan 0.000 0.510 114 D N 1.205 121.657 120.400 0.086 0.000 2.360 114 D HA -0.001 4.639 4.640 0.000 0.000 0.210 114 D C -0.085 176.328 176.300 0.189 0.000 1.047 114 D CA 0.174 54.272 54.000 0.164 0.000 0.854 114 D CB 0.445 41.314 40.800 0.116 0.000 0.936 114 D HN 0.303 nan 8.370 nan 0.000 0.514 115 E N 0.592 120.839 120.200 0.078 0.000 2.392 115 E HA 0.401 4.751 4.350 0.000 0.000 0.264 115 E C 0.720 177.352 176.600 0.053 0.000 1.024 115 E CA -0.012 56.388 56.400 0.001 0.000 0.903 115 E CB 1.036 30.710 29.700 -0.044 0.000 0.963 115 E HN 0.130 nan 8.360 nan 0.000 0.432 116 G N 1.839 110.607 108.800 -0.052 0.000 2.350 116 G HA2 -0.022 3.938 3.960 0.000 0.000 0.282 116 G HA3 -0.022 3.938 3.960 0.000 0.000 0.282 116 G C -1.818 173.034 174.900 -0.079 0.000 1.314 116 G CA -1.031 44.045 45.100 -0.041 0.000 0.915 116 G HN 0.399 nan 8.290 nan 0.000 0.499 117 W N 0.543 121.964 121.300 0.202 0.000 2.361 117 W HA 0.590 5.250 4.660 0.000 0.000 0.309 117 W C -1.045 175.296 176.519 -0.296 0.000 1.122 117 W CA -0.410 56.940 57.345 0.009 0.000 1.208 117 W CB 1.276 30.704 29.460 -0.053 0.000 1.246 117 W HN 0.330 nan 8.180 nan 0.000 0.490 118 Y N 2.594 122.710 120.300 -0.308 0.000 2.341 118 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 118 Y C -0.297 175.306 175.900 -0.495 0.000 1.014 118 Y CA -0.816 57.150 58.100 -0.224 0.000 1.111 118 Y CB 0.926 39.364 38.460 -0.037 0.000 1.194 118 Y HN 0.110 nan 8.280 nan 0.000 0.462 119 F N 2.929 123.032 119.950 0.255 0.000 2.561 119 F HA 0.630 5.157 4.527 0.000 0.000 0.321 119 F C -0.215 175.706 175.800 0.202 0.000 1.065 119 F CA -1.133 57.002 58.000 0.225 0.000 0.934 119 F CB 1.986 41.076 39.000 0.149 0.000 1.215 119 F HN 0.240 nan 8.300 nan 0.000 0.471 120 M N 2.295 122.138 119.600 0.405 0.000 2.124 120 M HA 0.406 4.886 4.480 0.000 0.000 0.280 120 M C -1.666 174.826 176.300 0.321 0.000 0.954 120 M CA -0.089 55.386 55.300 0.292 0.000 0.958 120 M CB 1.374 34.124 32.600 0.251 0.000 1.611 120 M HN 0.653 nan 8.290 nan 0.000 0.449 121 T N 5.751 120.439 114.554 0.222 0.000 2.795 121 T HA 0.564 4.914 4.350 0.000 0.000 0.282 121 T C -0.446 174.362 174.700 0.180 0.000 0.980 121 T CA -0.416 61.809 62.100 0.209 0.000 1.012 121 T CB 0.862 69.811 68.868 0.135 0.000 0.936 121 T HN 0.585 nan 8.240 nan 0.000 0.457 122 L N 3.663 125.011 121.223 0.208 0.000 2.287 122 L HA 0.491 4.831 4.340 0.000 0.000 0.287 122 L C 0.332 177.285 176.870 0.139 0.000 1.022 122 L CA -0.688 54.253 54.840 0.168 0.000 0.814 122 L CB 1.340 43.515 42.059 0.193 0.000 1.217 122 L HN 0.575 nan 8.230 nan 0.000 0.420 123 E N 3.248 123.522 120.200 0.124 0.000 2.191 123 E HA 0.524 4.874 4.350 0.000 0.000 0.274 123 E C -0.866 175.780 176.600 0.076 0.000 0.948 123 E CA -0.750 55.703 56.400 0.088 0.000 0.802 123 E CB 2.606 32.345 29.700 0.066 0.000 1.137 123 E HN 0.468 nan 8.360 nan 0.000 0.397 124 K N 0.890 121.321 120.400 0.052 0.000 1.884 124 K HA 0.331 4.651 4.320 0.000 0.000 0.250 124 K C 0.775 177.390 176.600 0.026 0.000 1.009 124 K CA -0.706 55.608 56.287 0.044 0.000 0.925 124 K CB 0.526 33.052 32.500 0.044 0.000 1.839 124 K HN 0.289 nan 8.250 nan 0.000 0.735 125 N N 0.869 119.582 118.700 0.021 0.000 2.062 125 N HA -0.075 4.665 4.740 0.000 0.000 0.191 125 N C 1.315 176.827 175.510 0.005 0.000 1.042 125 N CA 1.538 54.594 53.050 0.011 0.000 0.845 125 N CB 0.041 38.535 38.487 0.012 0.000 1.024 125 N HN 0.433 nan 8.380 nan 0.000 0.424 126 I N -2.975 117.600 120.570 0.007 0.000 3.621 126 I HA 0.410 4.580 4.170 0.000 0.000 0.325 126 I C -0.971 175.150 176.117 0.006 0.000 1.554 126 I CA -0.442 60.859 61.300 0.002 0.000 1.053 126 I CB 0.729 38.730 38.000 0.001 0.000 1.302 126 I HN -0.181 nan 8.210 nan 0.000 0.518 127 S N 0.499 116.207 115.700 0.014 0.000 2.570 127 S HA 0.798 5.268 4.470 0.000 0.000 0.286 127 S C -0.600 174.019 174.600 0.030 0.000 1.099 127 S CA -0.625 57.588 58.200 0.022 0.000 0.913 127 S CB 2.946 66.165 63.200 0.031 0.000 1.085 127 S HN 0.083 nan 8.310 nan 0.000 0.480 128 V N 2.176 122.110 119.914 0.034 0.000 2.610 128 V HA 0.399 4.519 4.120 0.000 0.000 0.298 128 V C -0.896 175.234 176.094 0.060 0.000 1.067 128 V CA -0.511 61.818 62.300 0.049 0.000 0.894 128 V CB 1.732 33.571 31.823 0.026 0.000 1.015 128 V HN 0.890 nan 8.190 nan 0.000 0.432 129 Q N 4.873 124.737 119.800 0.107 0.000 2.400 129 Q HA 0.482 4.823 4.340 0.000 0.000 0.255 129 Q C -0.214 175.892 176.000 0.177 0.000 1.008 129 Q CA -0.514 55.357 55.803 0.113 0.000 0.841 129 Q CB 1.014 29.865 28.738 0.188 0.000 1.220 129 Q HN 0.707 nan 8.270 nan 0.000 0.474 130 R N 3.837 124.381 120.500 0.073 0.000 2.297 130 R HA 0.347 4.687 4.340 0.000 0.000 0.308 130 R C -1.318 175.015 176.300 0.055 0.000 1.029 130 R CA -0.167 56.022 56.100 0.147 0.000 0.929 130 R CB 0.556 30.915 30.300 0.097 0.000 1.046 130 R HN 0.448 nan 8.270 nan 0.000 0.461 131 F N 2.644 122.709 119.950 0.191 0.000 2.507 131 F HA 0.474 5.001 4.527 0.000 0.000 0.327 131 F C 0.426 176.360 175.800 0.225 0.000 1.068 131 F CA -0.395 57.714 58.000 0.183 0.000 0.965 131 F CB 1.588 40.684 39.000 0.160 0.000 1.192 131 F HN 0.475 nan 8.300 nan 0.000 0.476 132 c N 3.188 121.971 118.600 0.305 0.000 2.973 132 c HA 0.949 5.519 4.570 0.000 0.000 0.329 132 c C -0.917 173.231 174.090 0.098 0.000 1.327 132 c CA -0.662 55.759 56.329 0.154 0.000 1.632 132 c CB 1.375 43.996 42.510 0.185 0.000 2.098 132 c HN 0.877 nan 8.230 nan 0.000 0.469 133 L N 0.645 121.876 121.223 0.013 0.000 3.133 133 L HA 0.367 4.707 4.340 0.000 0.000 0.280 133 L C -2.004 174.879 176.870 0.021 0.000 1.009 133 L CA -0.432 54.421 54.840 0.021 0.000 0.982 133 L CB 1.979 44.056 42.059 0.030 0.000 1.530 133 L HN 0.889 nan 8.230 nan 0.000 0.394 134 H N 1.609 120.561 119.070 -0.196 0.000 3.059 134 H HA 0.416 4.972 4.556 0.000 0.000 0.302 134 H C -1.574 173.577 175.328 -0.296 0.000 1.264 134 H CA -0.386 55.428 56.048 -0.391 0.000 1.615 134 H CB 0.949 30.451 29.762 -0.434 0.000 1.795 134 H HN 0.348 nan 8.280 nan 0.000 0.556 135 L N 3.373 124.294 121.223 -0.503 0.000 2.426 135 L HA 0.451 4.791 4.340 0.000 0.000 0.271 135 L C -0.791 175.727 176.870 -0.587 0.000 1.169 135 L CA 0.295 54.861 54.840 -0.455 0.000 0.836 135 L CB 0.297 42.125 42.059 -0.385 0.000 1.112 135 L HN 0.477 nan 8.230 nan 0.000 0.465 136 K N 5.689 125.856 120.400 -0.388 0.000 2.565 136 K HA 0.449 4.769 4.320 0.000 0.000 0.251 136 K C -1.707 174.827 176.600 -0.110 0.000 0.956 136 K CA -0.362 55.756 56.287 -0.281 0.000 0.809 136 K CB 1.706 34.023 32.500 -0.305 0.000 1.267 136 K HN 0.543 nan 8.250 nan 0.000 0.438 137 L N 4.063 125.244 121.223 -0.070 0.000 2.313 137 L HA 0.509 4.849 4.340 0.000 0.000 0.283 137 L C 0.022 176.895 176.870 0.005 0.000 1.013 137 L CA -1.274 53.538 54.840 -0.048 0.000 0.816 137 L CB 0.498 42.488 42.059 -0.114 0.000 1.236 137 L HN 0.485 nan 8.230 nan 0.000 0.419 138 Y N 0.313 120.582 120.300 -0.052 0.000 2.334 138 Y HA 0.521 5.071 4.550 0.000 0.000 0.325 138 Y C 0.616 176.498 175.900 -0.029 0.000 1.308 138 Y CA -0.903 57.175 58.100 -0.035 0.000 1.389 138 Y CB 0.562 39.003 38.460 -0.031 0.000 1.328 138 Y HN 0.560 nan 8.280 nan 0.000 0.532 139 E N -0.148 120.078 120.200 0.044 0.000 2.156 139 E HA 0.223 4.573 4.350 0.000 0.000 0.225 139 E C -0.349 176.243 176.600 -0.014 0.000 0.906 139 E CA 0.049 56.421 56.400 -0.047 0.000 0.988 139 E CB 0.369 30.071 29.700 0.003 0.000 1.151 139 E HN 0.682 nan 8.360 nan 0.000 0.504 140 Q N 0.000 119.846 119.800 0.076 0.000 2.315 140 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 140 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 140 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 140 Q HN 0.000 nan 8.270 nan 0.000 0.481