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 1ejh_1_D DATA FIRST_RESID 35 DATA SEQUENCE IKHPLQNRWA LWFFKNDKSK TWQANLRLIS KFDTVEDFWA LYNHIQLSSN DATA SEQUENCE LMPGCDYSLF KDGIEPMWED EKNKRGGRWL ITLNXXXXXS DLDRFWLETL DATA SEQUENCE LCLIGESFDD YSDDVCGAVV NVRAKGDKIA IWTTECENRD AVTHIGRVYK DATA SEQUENCE ERLGLPPKIV IGYQSHADTX XXXXXXXXNR FVV 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 35 I HA 0.000 nan 4.170 nan 0.000 0.288 35 I C 0.000 176.111 176.117 -0.010 0.000 1.063 35 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 35 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 36 K N 3.599 124.013 120.400 0.025 0.000 2.270 36 K HA 0.388 4.708 4.320 0.001 0.000 0.276 36 K C -0.832 175.796 176.600 0.047 0.000 1.023 36 K CA -0.640 55.712 56.287 0.109 0.000 0.955 36 K CB 0.472 33.038 32.500 0.110 0.000 0.975 36 K HN 0.415 nan 8.250 nan 0.000 0.471 37 H N 3.587 122.700 119.070 0.072 0.000 2.911 37 H HA 0.105 4.661 4.556 0.001 0.000 0.273 37 H C -2.091 173.285 175.328 0.080 0.000 1.157 37 H CA -1.939 54.150 56.048 0.067 0.000 1.402 37 H CB -0.125 29.676 29.762 0.066 0.000 1.463 37 H HN 0.332 nan 8.280 nan 0.000 0.475 38 P HA -0.045 nan 4.420 nan 0.000 0.264 38 P C -0.223 177.156 177.300 0.132 0.000 1.193 38 P CA 0.178 63.348 63.100 0.117 0.000 0.763 38 P CB 1.109 32.850 31.700 0.067 0.000 0.810 39 L N 2.338 123.656 121.223 0.158 0.000 2.454 39 L HA 0.207 4.548 4.340 0.001 0.000 0.256 39 L C 2.168 179.121 176.870 0.139 0.000 1.136 39 L CA -0.514 54.429 54.840 0.172 0.000 0.804 39 L CB 0.265 42.489 42.059 0.275 0.000 1.181 39 L HN 0.288 nan 8.230 nan 0.000 0.469 40 Q N 0.576 120.462 119.800 0.143 0.000 2.230 40 Q HA -0.005 4.336 4.340 0.001 0.000 0.202 40 Q C -0.536 175.495 176.000 0.052 0.000 0.963 40 Q CA 1.369 57.228 55.803 0.092 0.000 0.866 40 Q CB 0.220 29.016 28.738 0.096 0.000 0.931 40 Q HN 0.640 nan 8.270 nan 0.000 0.452 41 N N -1.004 117.739 118.700 0.072 0.000 2.357 41 N HA 0.311 5.052 4.740 0.001 0.000 0.284 41 N C -1.650 173.744 175.510 -0.193 0.000 1.236 41 N CA -0.764 52.186 53.050 -0.166 0.000 0.774 41 N CB 1.430 39.611 38.487 -0.510 0.000 1.534 41 N HN -0.026 nan 8.380 nan 0.000 0.478 42 R N 0.871 121.201 120.500 -0.283 0.000 2.308 42 R HA 0.392 4.733 4.340 0.001 0.000 0.305 42 R C -1.197 174.832 176.300 -0.452 0.000 1.053 42 R CA -0.286 55.695 56.100 -0.199 0.000 0.957 42 R CB 0.529 30.755 30.300 -0.124 0.000 1.022 42 R HN 0.539 nan 8.270 nan 0.000 0.461 43 W N 2.335 123.394 121.300 -0.401 0.000 2.671 43 W HA 0.665 5.326 4.660 0.002 0.000 0.360 43 W C -0.626 175.561 176.519 -0.552 0.000 1.128 43 W CA -0.609 56.460 57.345 -0.459 0.000 1.184 43 W CB 1.837 30.964 29.460 -0.555 0.000 1.415 43 W HN 0.614 nan 8.180 nan 0.000 0.604 44 A N 1.942 124.783 122.820 0.035 0.000 2.381 44 A HA 0.677 4.998 4.320 0.001 0.000 0.299 44 A C -2.062 175.610 177.584 0.147 0.000 1.049 44 A CA -0.742 51.276 52.037 -0.032 0.000 0.715 44 A CB 1.089 20.084 19.000 -0.010 0.000 1.222 44 A HN 0.648 nan 8.150 nan 0.000 0.428 45 L N 2.300 123.556 121.223 0.056 0.000 2.275 45 L HA 0.817 5.157 4.340 0.001 0.000 0.288 45 L C -1.369 175.555 176.870 0.089 0.000 1.046 45 L CA -0.212 54.771 54.840 0.239 0.000 0.805 45 L CB 0.217 42.435 42.059 0.265 0.000 1.193 45 L HN 0.663 nan 8.230 nan 0.000 0.426 46 W N 4.925 126.408 121.300 0.304 0.000 2.627 46 W HA 0.548 5.208 4.660 0.001 0.000 0.339 46 W C -0.861 175.912 176.519 0.424 0.000 1.058 46 W CA -0.364 57.139 57.345 0.264 0.000 1.223 46 W CB 1.353 30.891 29.460 0.129 0.000 1.389 46 W HN 0.356 nan 8.180 nan 0.000 0.541 47 F N 3.277 123.459 119.950 0.388 0.000 2.532 47 F HA 0.641 5.169 4.527 0.001 0.000 0.321 47 F C -1.696 174.198 175.800 0.155 0.000 1.089 47 F CA -2.445 55.718 58.000 0.272 0.000 0.926 47 F CB 1.068 40.174 39.000 0.176 0.000 1.168 47 F HN 0.172 nan 8.300 nan 0.000 0.459 48 F N 4.855 124.229 119.950 -0.960 0.000 2.477 48 F HA 0.665 5.193 4.527 0.001 0.000 0.335 48 F C -0.590 174.459 175.800 -1.252 0.000 1.130 48 F CA -0.325 57.151 58.000 -0.873 0.000 0.948 48 F CB 0.671 39.347 39.000 -0.540 0.000 1.154 48 F HN 0.709 nan 8.300 nan 0.000 0.439 49 K N 3.353 122.871 120.400 -1.470 0.000 2.110 49 K HA 0.330 4.651 4.320 0.001 0.000 0.263 49 K C -0.320 175.720 176.600 -0.933 0.000 0.975 49 K CA -0.664 55.066 56.287 -0.929 0.000 0.895 49 K CB 0.727 32.928 32.500 -0.500 0.000 1.060 49 K HN 0.890 nan 8.250 nan 0.000 0.448 50 N N 1.555 120.016 118.700 -0.399 0.000 2.802 50 N HA -0.024 4.717 4.740 0.001 0.000 0.288 50 N C -0.897 174.526 175.510 -0.145 0.000 1.268 50 N CA -0.224 52.721 53.050 -0.175 0.000 1.035 50 N CB 0.115 38.611 38.487 0.014 0.000 1.353 50 N HN 0.679 nan 8.380 nan 0.000 0.522 51 D N 1.039 121.295 120.400 -0.239 0.000 2.338 51 D HA 0.071 4.712 4.640 0.001 0.000 0.255 51 D C 1.147 177.397 176.300 -0.084 0.000 1.237 51 D CA 0.150 54.065 54.000 -0.141 0.000 0.883 51 D CB 1.041 41.745 40.800 -0.160 0.000 1.087 51 D HN 0.260 nan 8.370 nan 0.000 0.485 52 K N 1.800 122.182 120.400 -0.031 0.000 2.504 52 K HA -0.048 4.273 4.320 0.001 0.000 0.195 52 K C 1.552 178.154 176.600 0.002 0.000 1.036 52 K CA 1.199 57.489 56.287 0.005 0.000 0.984 52 K CB -0.615 31.895 32.500 0.017 0.000 0.788 52 K HN 0.534 nan 8.250 nan 0.000 0.488 53 S N -0.367 115.322 115.700 -0.018 0.000 2.660 53 S HA 0.264 4.734 4.470 0.001 0.000 0.227 53 S C 0.096 174.685 174.600 -0.019 0.000 0.948 53 S CA -0.470 57.722 58.200 -0.013 0.000 0.948 53 S CB -0.251 62.938 63.200 -0.018 0.000 0.779 53 S HN 0.505 nan 8.310 nan 0.000 0.487 54 K N 2.002 122.386 120.400 -0.026 0.000 2.501 54 K HA 0.334 4.655 4.320 0.001 0.000 0.252 54 K C -0.434 176.165 176.600 -0.003 0.000 0.934 54 K CA -0.529 55.739 56.287 -0.031 0.000 0.797 54 K CB 1.928 34.382 32.500 -0.077 0.000 1.270 54 K HN 0.308 nan 8.250 nan 0.000 0.431 55 T N -1.144 113.426 114.554 0.028 0.000 2.906 55 T HA -0.120 4.230 4.350 0.001 0.000 0.329 55 T C 1.178 175.955 174.700 0.127 0.000 1.091 55 T CA -0.034 62.120 62.100 0.090 0.000 1.127 55 T CB 0.461 69.383 68.868 0.090 0.000 1.035 55 T HN 0.767 nan 8.240 nan 0.000 0.547 56 W N 2.116 123.446 121.300 0.050 0.000 2.292 56 W HA -0.250 4.410 4.660 0.001 0.000 0.330 56 W C 2.772 179.362 176.519 0.120 0.000 1.264 56 W CA 1.923 59.344 57.345 0.126 0.000 1.235 56 W CB -0.628 28.840 29.460 0.013 0.000 1.164 56 W HN 0.878 nan 8.180 nan 0.000 0.461 57 Q N -0.359 119.609 119.800 0.280 0.000 2.443 57 Q HA -0.173 4.168 4.340 0.001 0.000 0.213 57 Q C 2.016 177.949 176.000 -0.113 0.000 0.982 57 Q CA 1.414 57.221 55.803 0.006 0.000 0.894 57 Q CB -0.373 28.506 28.738 0.234 0.000 0.947 57 Q HN 0.415 nan 8.270 nan 0.000 0.480 58 A N 0.018 122.789 122.820 -0.082 0.000 2.030 58 A HA -0.035 4.286 4.320 0.001 0.000 0.215 58 A C 1.580 179.049 177.584 -0.191 0.000 1.164 58 A CA 0.597 52.578 52.037 -0.095 0.000 0.697 58 A CB -0.009 18.960 19.000 -0.051 0.000 0.827 58 A HN 0.313 nan 8.150 nan 0.000 0.457 59 N N -0.317 118.186 118.700 -0.329 0.000 2.494 59 N HA 0.004 4.745 4.740 0.001 0.000 0.182 59 N C -0.052 175.111 175.510 -0.579 0.000 1.076 59 N CA 0.224 52.931 53.050 -0.571 0.000 0.908 59 N CB -0.122 37.733 38.487 -1.054 0.000 0.967 59 N HN 0.339 nan 8.380 nan 0.000 0.449 60 L N 2.370 123.352 121.223 -0.402 0.000 2.361 60 L HA 0.159 4.499 4.340 0.001 0.000 0.278 60 L C -0.146 176.727 176.870 0.005 0.000 1.113 60 L CA 0.363 55.073 54.840 -0.217 0.000 0.849 60 L CB 0.265 42.100 42.059 -0.372 0.000 1.155 60 L HN -0.129 nan 8.230 nan 0.000 0.452 61 R N 4.345 124.922 120.500 0.129 0.000 2.628 61 R HA 0.450 4.791 4.340 0.001 0.000 0.288 61 R C -1.392 175.010 176.300 0.171 0.000 0.980 61 R CA -1.063 55.128 56.100 0.153 0.000 0.891 61 R CB 1.845 32.200 30.300 0.092 0.000 1.188 61 R HN 0.502 nan 8.270 nan 0.000 0.450 62 L N 4.082 125.224 121.223 -0.136 0.000 2.281 62 L HA 0.325 4.666 4.340 0.001 0.000 0.285 62 L C 0.774 177.475 176.870 -0.281 0.000 1.074 62 L CA 0.478 54.932 54.840 -0.644 0.000 0.817 62 L CB 0.401 41.773 42.059 -1.144 0.000 1.168 62 L HN 0.741 nan 8.230 nan 0.000 0.434 63 I N 2.171 122.639 120.570 -0.169 0.000 2.296 63 I HA 0.063 4.234 4.170 0.001 0.000 0.242 63 I C 0.776 176.856 176.117 -0.061 0.000 1.087 63 I CA 0.791 62.067 61.300 -0.040 0.000 1.393 63 I CB 0.083 38.130 38.000 0.078 0.000 1.093 63 I HN 0.752 nan 8.210 nan 0.000 0.421 64 S N -0.520 115.133 115.700 -0.078 0.000 2.597 64 S HA 0.366 4.837 4.470 0.001 0.000 0.274 64 S C -1.586 173.002 174.600 -0.020 0.000 1.132 64 S CA -0.865 57.322 58.200 -0.020 0.000 0.835 64 S CB 1.257 64.503 63.200 0.077 0.000 1.092 64 S HN 0.041 nan 8.310 nan 0.000 0.457 65 K N 1.733 122.127 120.400 -0.011 0.000 2.259 65 K HA 0.761 5.082 4.320 0.001 0.000 0.249 65 K C -1.275 175.370 176.600 0.075 0.000 0.942 65 K CA -0.626 55.613 56.287 -0.080 0.000 0.816 65 K CB 1.437 33.883 32.500 -0.090 0.000 1.155 65 K HN 0.503 nan 8.250 nan 0.000 0.428 66 F N -0.758 119.270 119.950 0.130 0.000 2.645 66 F HA 0.420 4.948 4.527 0.002 0.000 0.310 66 F C -0.667 175.239 175.800 0.177 0.000 1.102 66 F CA -1.295 56.789 58.000 0.141 0.000 0.952 66 F CB 1.206 40.301 39.000 0.158 0.000 1.326 66 F HN 0.540 nan 8.300 nan 0.000 0.456 67 D N -1.494 119.152 120.400 0.409 0.000 2.562 67 D HA 0.241 4.881 4.640 0.001 0.000 0.246 67 D C -0.225 176.256 176.300 0.302 0.000 1.347 67 D CA 0.255 54.439 54.000 0.307 0.000 0.800 67 D CB 0.434 41.324 40.800 0.149 0.000 1.111 67 D HN 0.795 nan 8.370 nan 0.000 0.508 68 T N -3.492 111.265 114.554 0.338 0.000 2.906 68 T HA 0.457 4.808 4.350 0.001 0.000 0.295 68 T C 1.035 175.865 174.700 0.217 0.000 1.075 68 T CA -0.635 61.611 62.100 0.244 0.000 1.005 68 T CB 1.694 70.680 68.868 0.198 0.000 1.136 68 T HN -0.224 nan 8.240 nan 0.000 0.498 69 V N 1.296 121.323 119.914 0.188 0.000 2.295 69 V HA -0.112 4.009 4.120 0.001 0.000 0.246 69 V C 2.680 178.908 176.094 0.224 0.000 1.049 69 V CA 2.128 64.521 62.300 0.156 0.000 1.024 69 V CB -1.076 30.837 31.823 0.150 0.000 0.648 69 V HN 0.936 nan 8.190 nan 0.000 0.447 70 E N 0.481 120.814 120.200 0.220 0.000 2.097 70 E HA -0.222 4.128 4.350 0.001 0.000 0.196 70 E C 1.937 178.627 176.600 0.150 0.000 1.000 70 E CA 1.683 58.206 56.400 0.205 0.000 0.804 70 E CB -0.375 29.428 29.700 0.171 0.000 0.740 70 E HN 0.611 nan 8.360 nan 0.000 0.454 71 D N -0.584 119.883 120.400 0.112 0.000 2.224 71 D HA -0.106 4.534 4.640 0.001 0.000 0.205 71 D C 1.697 177.889 176.300 -0.180 0.000 0.965 71 D CA 0.423 54.457 54.000 0.057 0.000 0.852 71 D CB -0.217 40.683 40.800 0.165 0.000 0.947 71 D HN 0.172 nan 8.370 nan 0.000 0.494 72 F N 0.311 119.917 119.950 -0.573 0.000 2.075 72 F HA -0.154 4.373 4.527 0.001 0.000 0.297 72 F C 2.001 177.419 175.800 -0.637 0.000 1.113 72 F CA 1.385 58.643 58.000 -1.237 0.000 1.218 72 F CB -0.748 37.490 39.000 -1.270 0.000 0.984 72 F HN -0.093 nan 8.300 nan 0.000 0.472 73 W N 0.557 121.531 121.300 -0.543 0.000 2.374 73 W HA -0.086 4.575 4.660 0.001 0.000 0.288 73 W C 2.630 178.962 176.519 -0.311 0.000 1.218 73 W CA 1.365 58.422 57.345 -0.480 0.000 1.245 73 W CB -0.705 28.664 29.460 -0.152 0.000 1.126 73 W HN 0.184 nan 8.180 nan 0.000 0.545 74 A N 0.037 122.870 122.820 0.023 0.000 1.877 74 A HA -0.213 4.108 4.320 0.001 0.000 0.216 74 A C 1.878 179.514 177.584 0.087 0.000 1.186 74 A CA 1.723 53.820 52.037 0.099 0.000 0.620 74 A CB -1.042 18.024 19.000 0.109 0.000 0.822 74 A HN 0.270 nan 8.150 nan 0.000 0.443 75 L N -1.792 119.382 121.223 -0.082 0.000 1.994 75 L HA -0.131 4.209 4.340 0.001 0.000 0.208 75 L C 2.308 179.101 176.870 -0.130 0.000 1.071 75 L CA 2.407 57.205 54.840 -0.069 0.000 0.745 75 L CB -1.012 40.996 42.059 -0.085 0.000 0.892 75 L HN 0.491 nan 8.230 nan 0.000 0.431 76 Y N 0.932 120.936 120.300 -0.495 0.000 2.097 76 Y HA -0.289 4.262 4.550 0.001 0.000 0.282 76 Y C 2.379 178.154 175.900 -0.207 0.000 1.152 76 Y CA 2.257 60.085 58.100 -0.453 0.000 1.136 76 Y CB -0.458 37.489 38.460 -0.855 0.000 0.975 76 Y HN 0.393 nan 8.280 nan 0.000 0.498 77 N N -0.897 117.690 118.700 -0.189 0.000 2.453 77 N HA -0.148 4.592 4.740 0.001 0.000 0.183 77 N C 0.721 175.960 175.510 -0.452 0.000 1.041 77 N CA 1.190 54.047 53.050 -0.321 0.000 0.900 77 N CB -0.388 37.907 38.487 -0.320 0.000 0.961 77 N HN 0.538 nan 8.380 nan 0.000 0.443 78 H N -0.163 118.834 119.070 -0.121 0.000 2.505 78 H HA 0.285 4.842 4.556 0.001 0.000 0.286 78 H C 0.548 175.816 175.328 -0.100 0.000 1.072 78 H CA -0.133 55.859 56.048 -0.093 0.000 1.141 78 H CB 0.638 30.363 29.762 -0.061 0.000 1.550 78 H HN 0.264 nan 8.280 nan 0.000 0.547 79 I N -1.997 118.530 120.570 -0.071 0.000 2.934 79 I HA 0.414 4.585 4.170 0.001 0.000 0.306 79 I C -0.129 175.951 176.117 -0.063 0.000 1.110 79 I CA -1.633 59.639 61.300 -0.047 0.000 1.019 79 I CB 2.112 40.099 38.000 -0.022 0.000 1.227 79 I HN -0.329 nan 8.210 nan 0.000 0.434 80 Q N 2.721 122.519 119.800 -0.004 0.000 2.304 80 Q HA 0.256 4.597 4.340 0.001 0.000 0.301 80 Q C -0.979 175.085 176.000 0.106 0.000 1.063 80 Q CA 0.547 56.355 55.803 0.008 0.000 0.947 80 Q CB 0.499 29.207 28.738 -0.051 0.000 1.201 80 Q HN 0.614 nan 8.270 nan 0.000 0.389 81 L N 2.658 123.911 121.223 0.050 0.000 2.452 81 L HA 0.072 4.413 4.340 0.001 0.000 0.267 81 L C 1.346 178.339 176.870 0.205 0.000 1.188 81 L CA -0.109 54.800 54.840 0.116 0.000 0.821 81 L CB 0.767 42.867 42.059 0.068 0.000 1.102 81 L HN 0.804 nan 8.230 nan 0.000 0.470 82 S N -0.004 115.878 115.700 0.303 0.000 2.400 82 S HA -0.166 4.305 4.470 0.001 0.000 0.232 82 S C 1.922 176.577 174.600 0.093 0.000 1.025 82 S CA 1.486 59.802 58.200 0.193 0.000 0.993 82 S CB -0.126 63.162 63.200 0.146 0.000 0.808 82 S HN 0.889 nan 8.310 nan 0.000 0.478 83 S N 2.189 117.953 115.700 0.107 0.000 2.423 83 S HA 0.022 4.493 4.470 0.001 0.000 0.231 83 S C 1.196 175.820 174.600 0.040 0.000 1.014 83 S CA 0.687 58.926 58.200 0.065 0.000 0.965 83 S CB -0.300 62.941 63.200 0.069 0.000 0.785 83 S HN 0.392 nan 8.310 nan 0.000 0.495 84 N N 1.202 119.925 118.700 0.039 0.000 2.314 84 N HA 0.358 5.099 4.740 0.001 0.000 0.200 84 N C -0.172 175.339 175.510 0.001 0.000 1.135 84 N CA 0.058 53.118 53.050 0.017 0.000 0.835 84 N CB -0.015 38.478 38.487 0.010 0.000 0.989 84 N HN 0.473 nan 8.380 nan 0.000 0.478 85 L N 0.811 122.034 121.223 -0.000 0.000 2.439 85 L HA 0.420 4.761 4.340 0.001 0.000 0.259 85 L C 0.857 177.735 176.870 0.013 0.000 1.129 85 L CA -0.838 53.997 54.840 -0.007 0.000 0.803 85 L CB 0.726 42.766 42.059 -0.030 0.000 1.161 85 L HN 0.013 nan 8.230 nan 0.000 0.462 86 M N 0.200 119.818 119.600 0.030 0.000 2.277 86 M HA 0.490 4.971 4.480 0.001 0.000 0.350 86 M C -2.480 173.835 176.300 0.025 0.000 1.180 86 M CA -1.881 53.434 55.300 0.025 0.000 1.103 86 M CB 0.417 33.032 32.600 0.026 0.000 1.577 86 M HN 0.123 nan 8.290 nan 0.000 0.459 87 P HA 0.049 nan 4.420 nan 0.000 0.261 87 P C 0.787 178.107 177.300 0.035 0.000 1.165 87 P CA 1.647 64.762 63.100 0.025 0.000 0.759 87 P CB 0.376 32.090 31.700 0.024 0.000 0.772 88 G N 1.145 109.971 108.800 0.044 0.000 2.213 88 G HA2 -0.212 3.749 3.960 0.001 0.000 0.226 88 G HA3 -0.212 3.749 3.960 0.001 0.000 0.226 88 G C 0.241 175.213 174.900 0.120 0.000 0.992 88 G CA -0.235 44.912 45.100 0.079 0.000 0.632 88 G HN 0.651 nan 8.290 nan 0.000 0.511 89 C N 1.718 121.049 119.300 0.051 0.000 2.382 89 C HA 0.776 5.237 4.460 0.001 0.000 0.363 89 C C -0.113 174.864 174.990 -0.022 0.000 1.213 89 C CA -0.641 58.373 59.018 -0.007 0.000 2.363 89 C CB 1.143 28.863 27.740 -0.034 0.000 2.397 89 C HN 0.487 nan 8.230 nan 0.000 0.573 90 D N -0.562 119.799 120.400 -0.064 0.000 2.601 90 D HA 0.400 5.041 4.640 0.001 0.000 0.230 90 D C -1.304 175.033 176.300 0.062 0.000 1.106 90 D CA -0.150 53.825 54.000 -0.041 0.000 0.873 90 D CB 1.371 42.130 40.800 -0.069 0.000 1.515 90 D HN 0.588 nan 8.370 nan 0.000 0.468 91 Y N 0.112 120.423 120.300 0.017 0.000 2.376 91 Y HA 0.420 4.970 4.550 0.001 0.000 0.340 91 Y C -0.234 175.780 175.900 0.190 0.000 0.965 91 Y CA -0.553 57.640 58.100 0.156 0.000 1.078 91 Y CB 2.052 40.512 38.460 -0.000 0.000 1.193 91 Y HN 0.161 nan 8.280 nan 0.000 0.452 92 S N 4.079 120.156 115.700 0.628 0.000 2.547 92 S HA 0.465 4.935 4.470 0.001 0.000 0.281 92 S C -1.697 173.375 174.600 0.786 0.000 1.118 92 S CA -0.615 57.975 58.200 0.650 0.000 0.947 92 S CB 1.845 65.308 63.200 0.439 0.000 1.053 92 S HN 0.501 nan 8.310 nan 0.000 0.482 93 L N 3.988 125.633 121.223 0.702 0.000 2.345 93 L HA 0.702 5.043 4.340 0.001 0.000 0.274 93 L C -1.888 175.294 176.870 0.519 0.000 0.999 93 L CA -0.073 55.098 54.840 0.552 0.000 0.849 93 L CB 0.118 42.309 42.059 0.220 0.000 1.220 93 L HN 0.546 nan 8.230 nan 0.000 0.422 94 F N 2.466 122.725 119.950 0.515 0.000 2.579 94 F HA 0.534 5.062 4.527 0.001 0.000 0.324 94 F C 0.333 176.317 175.800 0.306 0.000 1.058 94 F CA -0.918 57.329 58.000 0.412 0.000 0.944 94 F CB 1.624 40.731 39.000 0.178 0.000 1.245 94 F HN 0.210 nan 8.300 nan 0.000 0.477 95 K N 0.808 121.265 120.400 0.094 0.000 2.436 95 K HA 0.007 4.328 4.320 0.001 0.000 0.275 95 K C -0.699 175.847 176.600 -0.090 0.000 0.999 95 K CA -0.084 55.958 56.287 -0.408 0.000 0.980 95 K CB 0.213 32.434 32.500 -0.465 0.000 0.919 95 K HN 0.521 nan 8.250 nan 0.000 0.484 96 D N 0.985 121.273 120.400 -0.186 0.000 2.581 96 D HA -0.015 4.625 4.640 0.001 0.000 0.238 96 D C 1.019 177.320 176.300 0.002 0.000 1.145 96 D CA 2.073 56.042 54.000 -0.052 0.000 0.866 96 D CB 0.136 40.870 40.800 -0.109 0.000 1.151 96 D HN 0.674 nan 8.370 nan 0.000 0.500 97 G N 3.036 111.887 108.800 0.086 0.000 2.201 97 G HA2 -0.205 3.756 3.960 0.001 0.000 0.212 97 G HA3 -0.205 3.756 3.960 0.001 0.000 0.212 97 G C 0.354 175.309 174.900 0.091 0.000 0.994 97 G CA 0.022 45.168 45.100 0.078 0.000 0.644 97 G HN 0.546 nan 8.290 nan 0.000 0.508 98 I N 1.939 122.583 120.570 0.123 0.000 2.382 98 I HA 0.359 4.530 4.170 0.001 0.000 0.286 98 I C 0.068 176.138 176.117 -0.077 0.000 1.002 98 I CA -0.722 60.629 61.300 0.085 0.000 1.135 98 I CB 1.499 39.622 38.000 0.205 0.000 1.288 98 I HN 0.071 nan 8.210 nan 0.000 0.448 99 E N 7.794 127.839 120.200 -0.258 0.000 2.331 99 E HA 0.173 4.524 4.350 0.001 0.000 0.272 99 E C -2.029 173.995 176.600 -0.961 0.000 1.036 99 E CA -1.704 54.276 56.400 -0.699 0.000 0.864 99 E CB 0.689 30.095 29.700 -0.489 0.000 1.035 99 E HN 0.340 nan 8.360 nan 0.000 0.408 100 P HA -0.061 nan 4.420 nan 0.000 0.237 100 P C -0.820 175.984 177.300 -0.826 0.000 1.701 100 P CA 0.668 62.740 63.100 -1.713 0.000 0.955 100 P CB -0.559 30.257 31.700 -1.473 0.000 1.937 101 M N -2.750 116.572 119.600 -0.463 0.000 2.465 101 M HA 0.383 4.864 4.480 0.001 0.000 0.284 101 M C 0.346 176.652 176.300 0.010 0.000 1.212 101 M CA -1.053 54.111 55.300 -0.227 0.000 0.910 101 M CB 1.106 33.592 32.600 -0.190 0.000 1.725 101 M HN -0.260 nan 8.290 nan 0.000 0.477 102 W N 0.833 122.093 121.300 -0.067 0.000 2.318 102 W HA -0.136 4.524 4.660 0.001 0.000 0.313 102 W C 1.405 177.875 176.519 -0.081 0.000 1.221 102 W CA 1.956 59.171 57.345 -0.217 0.000 1.266 102 W CB -1.267 28.025 29.460 -0.280 0.000 1.150 102 W HN 0.830 nan 8.180 nan 0.000 0.496 103 E N 0.250 120.536 120.200 0.144 0.000 2.273 103 E HA -0.181 4.170 4.350 0.001 0.000 0.198 103 E C 0.393 177.032 176.600 0.065 0.000 1.002 103 E CA 1.033 57.484 56.400 0.086 0.000 0.828 103 E CB -0.542 29.181 29.700 0.038 0.000 0.747 103 E HN 0.151 nan 8.360 nan 0.000 0.491 104 D N -0.053 120.380 120.400 0.054 0.000 2.488 104 D HA -0.077 4.564 4.640 0.001 0.000 0.238 104 D C 1.070 177.420 176.300 0.084 0.000 1.138 104 D CA 0.092 54.122 54.000 0.049 0.000 0.873 104 D CB 0.726 41.542 40.800 0.028 0.000 1.183 104 D HN -0.084 nan 8.370 nan 0.000 0.458 105 E N 2.110 122.350 120.200 0.067 0.000 2.171 105 E HA -0.221 4.130 4.350 0.001 0.000 0.197 105 E C 1.018 177.673 176.600 0.092 0.000 0.997 105 E CA 1.468 57.910 56.400 0.070 0.000 0.810 105 E CB 0.217 29.949 29.700 0.053 0.000 0.738 105 E HN 0.295 nan 8.360 nan 0.000 0.467 106 K N -0.093 120.374 120.400 0.112 0.000 2.487 106 K HA 0.080 4.400 4.320 0.001 0.000 0.192 106 K C 0.617 177.343 176.600 0.210 0.000 1.027 106 K CA 0.294 56.666 56.287 0.142 0.000 1.054 106 K CB 0.290 32.876 32.500 0.143 0.000 0.824 106 K HN 0.182 nan 8.250 nan 0.000 0.510 107 N N 0.334 119.174 118.700 0.233 0.000 2.382 107 N HA -0.040 4.701 4.740 0.001 0.000 0.200 107 N C 1.436 177.120 175.510 0.290 0.000 1.122 107 N CA 0.302 53.554 53.050 0.337 0.000 0.870 107 N CB 0.241 38.984 38.487 0.427 0.000 1.176 107 N HN 0.250 nan 8.380 nan 0.000 0.474 108 K N 1.391 121.903 120.400 0.187 0.000 2.160 108 K HA -0.057 4.263 4.320 0.001 0.000 0.206 108 K C 1.422 178.074 176.600 0.086 0.000 1.047 108 K CA 1.278 57.644 56.287 0.132 0.000 0.930 108 K CB -0.064 32.489 32.500 0.087 0.000 0.720 108 K HN 0.009 nan 8.250 nan 0.000 0.450 109 R N 0.709 121.258 120.500 0.082 0.000 2.334 109 R HA 0.151 4.491 4.340 0.001 0.000 0.216 109 R C 0.946 177.266 176.300 0.032 0.000 0.905 109 R CA 0.132 56.257 56.100 0.041 0.000 1.064 109 R CB 0.867 31.191 30.300 0.040 0.000 1.046 109 R HN 0.355 nan 8.270 nan 0.000 0.508 110 G N -0.653 108.182 108.800 0.059 0.000 2.702 110 G HA2 0.614 4.575 3.960 0.001 0.000 0.254 110 G HA3 0.614 4.575 3.960 0.001 0.000 0.254 110 G C -0.298 174.409 174.900 -0.322 0.000 1.380 110 G CA -0.083 45.021 45.100 0.008 0.000 1.042 110 G HN 0.234 nan 8.290 nan 0.000 0.557 111 G N -1.429 107.059 108.800 -0.520 0.000 2.731 111 G HA2 0.639 4.599 3.960 0.001 0.000 0.309 111 G HA3 0.639 4.599 3.960 0.001 0.000 0.309 111 G C -1.333 172.810 174.900 -1.260 0.000 1.273 111 G CA -0.728 43.539 45.100 -1.389 0.000 0.798 111 G HN 0.876 nan 8.290 nan 0.000 0.509 112 R N -1.389 118.245 120.500 -1.444 0.000 2.725 112 R HA 0.489 4.830 4.340 0.001 0.000 0.277 112 R C -1.941 174.035 176.300 -0.541 0.000 0.987 112 R CA -1.036 54.648 56.100 -0.693 0.000 0.901 112 R CB 1.761 31.804 30.300 -0.429 0.000 1.207 112 R HN 0.486 nan 8.270 nan 0.000 0.463 113 W N 3.468 124.804 121.300 0.059 0.000 2.308 113 W HA 0.400 5.061 4.660 0.001 0.000 0.311 113 W C -0.220 176.436 176.519 0.228 0.000 1.088 113 W CA -0.665 56.807 57.345 0.211 0.000 1.309 113 W CB 1.299 30.930 29.460 0.286 0.000 1.229 113 W HN 0.293 nan 8.180 nan 0.000 0.427 114 L N 6.148 127.613 121.223 0.403 0.000 2.282 114 L HA 0.497 4.838 4.340 0.001 0.000 0.288 114 L C -0.648 176.424 176.870 0.336 0.000 1.033 114 L CA -0.665 54.376 54.840 0.335 0.000 0.807 114 L CB 0.448 42.627 42.059 0.201 0.000 1.209 114 L HN 0.211 nan 8.230 nan 0.000 0.423 115 I N 4.091 124.866 120.570 0.341 0.000 2.382 115 I HA 0.303 4.473 4.170 0.001 0.000 0.286 115 I C -0.052 176.213 176.117 0.246 0.000 1.002 115 I CA -0.287 61.181 61.300 0.280 0.000 1.135 115 I CB 1.414 39.586 38.000 0.286 0.000 1.288 115 I HN 0.482 nan 8.210 nan 0.000 0.448 116 T N 7.322 121.992 114.554 0.194 0.000 2.771 116 T HA 0.678 5.029 4.350 0.001 0.000 0.281 116 T C 0.404 175.191 174.700 0.144 0.000 0.982 116 T CA -0.374 61.822 62.100 0.159 0.000 0.978 116 T CB 1.508 70.450 68.868 0.124 0.000 0.930 116 T HN 0.271 nan 8.240 nan 0.000 0.447 117 L N 3.238 124.535 121.223 0.124 0.000 2.397 117 L HA 0.672 5.012 4.340 0.001 0.000 0.266 117 L C 0.617 177.513 176.870 0.043 0.000 1.040 117 L CA -1.282 53.606 54.840 0.080 0.000 0.800 117 L CB 0.788 42.864 42.059 0.027 0.000 1.324 117 L HN 0.645 nan 8.230 nan 0.000 0.469 125 D N 1.212 121.572 120.400 -0.067 0.000 2.349 125 D HA 0.037 4.678 4.640 0.001 0.000 0.214 125 D C 1.934 178.171 176.300 -0.104 0.000 1.063 125 D CA -0.129 53.819 54.000 -0.087 0.000 0.847 125 D CB 0.335 41.014 40.800 -0.201 0.000 0.933 125 D HN 0.393 nan 8.370 nan 0.000 0.513 126 L N 1.922 123.095 121.223 -0.082 0.000 2.021 126 L HA -0.236 4.105 4.340 0.001 0.000 0.215 126 L C 1.433 178.442 176.870 0.231 0.000 1.074 126 L CA 1.980 56.833 54.840 0.022 0.000 0.760 126 L CB -0.454 41.633 42.059 0.047 0.000 0.889 126 L HN -0.125 nan 8.230 nan 0.000 0.433 127 D N -0.356 120.189 120.400 0.242 0.000 2.144 127 D HA -0.200 4.441 4.640 0.001 0.000 0.199 127 D C 2.418 178.953 176.300 0.391 0.000 0.984 127 D CA 1.776 55.998 54.000 0.370 0.000 0.834 127 D CB -0.199 40.786 40.800 0.308 0.000 0.955 127 D HN 0.529 nan 8.370 nan 0.000 0.465 128 R N 0.863 121.556 120.500 0.320 0.000 2.070 128 R HA -0.102 4.239 4.340 0.001 0.000 0.233 128 R C 2.391 178.957 176.300 0.443 0.000 1.137 128 R CA 1.435 57.736 56.100 0.337 0.000 0.945 128 R CB -1.956 28.536 30.300 0.322 0.000 0.845 128 R HN 0.296 nan 8.270 nan 0.000 0.430 129 F N -1.266 118.792 119.950 0.181 0.000 2.134 129 F HA -0.183 4.345 4.527 0.001 0.000 0.299 129 F C 2.606 178.582 175.800 0.293 0.000 1.097 129 F CA 0.891 59.005 58.000 0.190 0.000 1.264 129 F CB -0.157 38.956 39.000 0.187 0.000 1.001 129 F HN 0.440 nan 8.300 nan 0.000 0.479 130 W N 0.832 122.335 121.300 0.338 0.000 2.379 130 W HA -0.218 4.443 4.660 0.001 0.000 0.307 130 W C 2.177 178.794 176.519 0.164 0.000 1.200 130 W CA 0.698 58.200 57.345 0.261 0.000 1.297 130 W CB -0.352 29.276 29.460 0.280 0.000 1.140 130 W HN 0.035 nan 8.180 nan 0.000 0.507 131 L N 1.965 123.244 121.223 0.094 0.000 2.042 131 L HA -0.225 4.116 4.340 0.001 0.000 0.210 131 L C 2.432 179.173 176.870 -0.216 0.000 1.076 131 L CA 2.098 56.828 54.840 -0.183 0.000 0.749 131 L CB -1.098 40.949 42.059 -0.020 0.000 0.893 131 L HN -0.123 nan 8.230 nan 0.000 0.432 132 E N -0.671 119.496 120.200 -0.056 0.000 2.085 132 E HA -0.195 4.155 4.350 0.001 0.000 0.194 132 E C 2.088 178.618 176.600 -0.117 0.000 0.994 132 E CA 1.852 58.203 56.400 -0.082 0.000 0.801 132 E CB -0.546 29.124 29.700 -0.050 0.000 0.743 132 E HN 0.556 nan 8.360 nan 0.000 0.453 133 T N 1.765 116.281 114.554 -0.063 0.000 2.788 133 T HA -0.073 4.278 4.350 0.001 0.000 0.268 133 T C 2.117 176.583 174.700 -0.389 0.000 1.044 133 T CA 0.701 62.774 62.100 -0.046 0.000 1.139 133 T CB -0.148 68.784 68.868 0.107 0.000 0.867 133 T HN 0.097 nan 8.240 nan 0.000 0.454 134 L N 0.389 121.227 121.223 -0.642 0.000 2.093 134 L HA 0.007 4.348 4.340 0.001 0.000 0.208 134 L C 2.424 178.827 176.870 -0.779 0.000 1.085 134 L CA 1.010 55.373 54.840 -0.796 0.000 0.755 134 L CB -0.579 40.976 42.059 -0.840 0.000 0.904 134 L HN 0.263 nan 8.230 nan 0.000 0.435 135 L N -1.279 119.578 121.223 -0.610 0.000 2.093 135 L HA -0.219 4.121 4.340 0.001 0.000 0.208 135 L C 2.708 179.311 176.870 -0.445 0.000 1.085 135 L CA 0.858 55.376 54.840 -0.537 0.000 0.755 135 L CB -0.700 41.157 42.059 -0.336 0.000 0.904 135 L HN 0.393 nan 8.230 nan 0.000 0.435 136 C N -0.070 118.999 119.300 -0.384 0.000 2.429 136 C HA -0.130 4.331 4.460 0.001 0.000 0.277 136 C C 2.764 177.522 174.990 -0.387 0.000 1.262 136 C CA 0.472 59.242 59.018 -0.414 0.000 1.733 136 C CB -0.714 26.816 27.740 -0.349 0.000 2.010 136 C HN 0.412 nan 8.230 nan 0.000 0.483 137 L N 1.324 122.307 121.223 -0.400 0.000 1.988 137 L HA -0.103 4.237 4.340 0.001 0.000 0.207 137 L C 2.498 179.079 176.870 -0.483 0.000 1.071 137 L CA 1.928 56.503 54.840 -0.442 0.000 0.744 137 L CB -0.872 40.661 42.059 -0.877 0.000 0.893 137 L HN 0.422 nan 8.230 nan 0.000 0.433 138 I N -2.457 117.636 120.570 -0.795 0.000 2.614 138 I HA -0.024 4.147 4.170 0.001 0.000 0.258 138 I C 2.052 178.046 176.117 -0.205 0.000 1.189 138 I CA 1.386 62.370 61.300 -0.527 0.000 1.462 138 I CB -0.755 36.794 38.000 -0.752 0.000 1.092 138 I HN 0.141 nan 8.210 nan 0.000 0.442 139 G N 0.230 108.871 108.800 -0.265 0.000 2.838 139 G HA2 0.026 3.986 3.960 0.001 0.000 0.210 139 G HA3 0.026 3.986 3.960 0.001 0.000 0.210 139 G C 0.543 175.384 174.900 -0.100 0.000 1.153 139 G CA 0.030 45.028 45.100 -0.171 0.000 0.778 139 G HN 0.470 nan 8.290 nan 0.000 0.539 140 E N 0.073 120.233 120.200 -0.066 0.000 2.513 140 E HA -0.174 4.177 4.350 0.001 0.000 0.257 140 E C 1.229 177.771 176.600 -0.096 0.000 1.098 140 E CA 0.800 57.208 56.400 0.014 0.000 0.752 140 E CB -2.230 27.508 29.700 0.064 0.000 1.324 140 E HN 0.425 nan 8.360 nan 0.000 0.403 141 S N -1.105 114.409 115.700 -0.311 0.000 2.584 141 S HA -0.064 4.407 4.470 0.001 0.000 0.240 141 S C 0.919 175.266 174.600 -0.422 0.000 0.975 141 S CA 0.491 58.443 58.200 -0.414 0.000 0.949 141 S CB -0.336 62.526 63.200 -0.564 0.000 0.761 141 S HN 0.312 nan 8.310 nan 0.000 0.536 142 F N 1.727 121.720 119.950 0.070 0.000 2.730 142 F HA 0.189 4.717 4.527 0.001 0.000 0.295 142 F C 0.727 176.558 175.800 0.051 0.000 1.143 142 F CA -0.875 57.207 58.000 0.136 0.000 1.367 142 F CB -0.428 38.661 39.000 0.148 0.000 0.970 142 F HN -0.062 nan 8.300 nan 0.000 0.514 143 D N 0.400 120.863 120.400 0.105 0.000 3.334 143 D HA -0.346 4.295 4.640 0.001 0.000 0.173 143 D C 1.093 177.316 176.300 -0.129 0.000 1.168 143 D CA 1.774 55.759 54.000 -0.025 0.000 0.991 143 D CB -0.474 40.297 40.800 -0.047 0.000 0.522 143 D HN 0.221 nan 8.370 nan 0.000 0.532 144 D N -0.600 119.603 120.400 -0.329 0.000 2.362 144 D HA -0.191 4.449 4.640 0.001 0.000 0.215 144 D C 0.960 176.865 176.300 -0.658 0.000 0.978 144 D CA 1.154 54.830 54.000 -0.541 0.000 0.921 144 D CB -0.197 40.124 40.800 -0.798 0.000 0.895 144 D HN 0.498 nan 8.370 nan 0.000 0.494 145 Y N -0.580 119.653 120.300 -0.111 0.000 2.716 145 Y HA 0.192 4.743 4.550 0.001 0.000 0.260 145 Y C 1.868 177.792 175.900 0.040 0.000 1.141 145 Y CA -0.410 57.655 58.100 -0.058 0.000 1.168 145 Y CB 0.761 39.152 38.460 -0.116 0.000 1.189 145 Y HN -0.213 nan 8.280 nan 0.000 0.549 146 S N 0.021 115.832 115.700 0.185 0.000 2.406 146 S HA -0.154 4.316 4.470 0.001 0.000 0.228 146 S C 1.470 176.171 174.600 0.169 0.000 1.020 146 S CA 1.196 59.538 58.200 0.237 0.000 0.965 146 S CB -0.074 63.247 63.200 0.203 0.000 0.798 146 S HN 0.532 nan 8.310 nan 0.000 0.488 147 D N 1.362 121.828 120.400 0.110 0.000 2.265 147 D HA -0.103 4.538 4.640 0.001 0.000 0.208 147 D C 0.975 177.327 176.300 0.087 0.000 0.977 147 D CA 0.967 55.013 54.000 0.077 0.000 0.871 147 D CB -0.319 40.511 40.800 0.049 0.000 0.925 147 D HN 0.388 nan 8.370 nan 0.000 0.485 148 D N -0.275 120.190 120.400 0.107 0.000 2.277 148 D HA -0.020 4.621 4.640 0.001 0.000 0.208 148 D C 0.342 176.696 176.300 0.090 0.000 0.962 148 D CA 0.134 54.185 54.000 0.085 0.000 0.865 148 D CB 0.572 41.406 40.800 0.057 0.000 0.939 148 D HN -0.059 nan 8.370 nan 0.000 0.510 149 V N 0.671 120.648 119.914 0.104 0.000 2.585 149 V HA -0.064 4.057 4.120 0.001 0.000 0.296 149 V C 1.093 177.277 176.094 0.151 0.000 1.035 149 V CA -0.120 62.254 62.300 0.123 0.000 1.084 149 V CB 1.457 33.395 31.823 0.192 0.000 0.953 149 V HN 0.356 nan 8.190 nan 0.000 0.483 150 C N 2.961 122.362 119.300 0.167 0.000 2.535 150 C HA 0.651 5.111 4.460 0.001 0.000 0.310 150 C C 1.200 176.195 174.990 0.009 0.000 1.344 150 C CA 0.506 59.639 59.018 0.191 0.000 1.831 150 C CB -0.363 27.613 27.740 0.393 0.000 2.284 150 C HN 1.140 nan 8.230 nan 0.000 0.523 151 G N -0.554 108.074 108.800 -0.287 0.000 2.323 151 G HA2 0.561 4.522 3.960 0.001 0.000 0.291 151 G HA3 0.561 4.522 3.960 0.001 0.000 0.291 151 G C -2.125 172.358 174.900 -0.694 0.000 1.278 151 G CA 0.274 44.950 45.100 -0.707 0.000 0.860 151 G HN 0.662 nan 8.290 nan 0.000 0.504 152 A N -1.440 121.036 122.820 -0.574 0.000 2.515 152 A HA 0.937 5.257 4.320 0.001 0.000 0.296 152 A C -1.229 176.472 177.584 0.195 0.000 1.094 152 A CA -0.619 51.369 52.037 -0.082 0.000 0.718 152 A CB 2.110 21.169 19.000 0.098 0.000 1.307 152 A HN 1.759 nan 8.150 nan 0.000 0.408 153 V N 0.516 120.611 119.914 0.302 0.000 2.760 153 V HA 0.642 4.763 4.120 0.001 0.000 0.309 153 V C -0.864 175.330 176.094 0.167 0.000 1.077 153 V CA -0.626 61.813 62.300 0.232 0.000 0.910 153 V CB 1.703 33.569 31.823 0.072 0.000 1.008 153 V HN 1.021 nan 8.190 nan 0.000 0.424 154 V N 4.646 124.442 119.914 -0.197 0.000 2.448 154 V HA 0.592 4.713 4.120 0.001 0.000 0.295 154 V C -0.548 175.469 176.094 -0.127 0.000 1.025 154 V CA -0.402 61.740 62.300 -0.264 0.000 0.859 154 V CB 1.935 33.248 31.823 -0.851 0.000 0.988 154 V HN 1.019 nan 8.190 nan 0.000 0.431 155 N N 4.859 123.551 118.700 -0.013 0.000 2.476 155 N HA 0.484 5.225 4.740 0.001 0.000 0.257 155 N C -0.979 174.533 175.510 0.003 0.000 0.970 155 N CA -0.552 52.498 53.050 -0.001 0.000 0.938 155 N CB 2.041 40.556 38.487 0.046 0.000 1.144 155 N HN 0.492 nan 8.380 nan 0.000 0.500 156 V N 3.738 123.643 119.914 -0.015 0.000 2.405 156 V HA 0.311 4.432 4.120 0.001 0.000 0.264 156 V C 0.118 176.222 176.094 0.017 0.000 1.048 156 V CA -0.064 62.235 62.300 -0.000 0.000 0.966 156 V CB -0.303 31.514 31.823 -0.010 0.000 1.015 156 V HN 0.626 nan 8.190 nan 0.000 0.477 157 R N 3.596 124.112 120.500 0.026 0.000 2.604 157 R HA 0.518 4.859 4.340 0.001 0.000 0.281 157 R C 0.821 177.139 176.300 0.029 0.000 1.020 157 R CA -0.268 55.851 56.100 0.031 0.000 0.899 157 R CB 1.837 32.161 30.300 0.039 0.000 1.205 157 R HN 0.612 nan 8.270 nan 0.000 0.450 158 A N 2.273 125.109 122.820 0.027 0.000 1.986 158 A HA -0.259 4.062 4.320 0.001 0.000 0.220 158 A C 2.158 179.757 177.584 0.025 0.000 1.171 158 A CA 2.635 54.686 52.037 0.024 0.000 0.640 158 A CB -0.407 18.606 19.000 0.022 0.000 0.811 158 A HN 0.757 nan 8.150 nan 0.000 0.451 159 K N -1.002 119.415 120.400 0.029 0.000 2.228 159 K HA 0.377 4.698 4.320 0.001 0.000 0.202 159 K C 1.008 177.628 176.600 0.033 0.000 1.051 159 K CA 1.413 57.718 56.287 0.030 0.000 0.960 159 K CB -0.756 31.764 32.500 0.033 0.000 0.743 159 K HN 1.950 nan 8.250 nan 0.000 0.458 160 G N 1.258 110.080 108.800 0.037 0.000 1.950 160 G HA2 0.288 4.249 3.960 0.001 0.000 0.231 160 G HA3 0.288 4.249 3.960 0.001 0.000 0.231 160 G C -1.854 173.077 174.900 0.053 0.000 1.685 160 G CA -0.492 44.633 45.100 0.042 0.000 0.922 160 G HN 0.149 nan 8.290 nan 0.000 0.717 161 D N 1.174 121.604 120.400 0.050 0.000 2.382 161 D HA 0.394 5.034 4.640 0.001 0.000 0.240 161 D C 0.399 176.758 176.300 0.100 0.000 1.146 161 D CA 0.503 54.541 54.000 0.062 0.000 0.897 161 D CB 1.508 42.337 40.800 0.048 0.000 1.197 161 D HN 0.388 nan 8.370 nan 0.000 0.432 162 K N 0.678 121.150 120.400 0.120 0.000 2.426 162 K HA 0.655 4.976 4.320 0.001 0.000 0.251 162 K C -0.652 176.081 176.600 0.222 0.000 0.941 162 K CA -0.690 55.703 56.287 0.178 0.000 0.808 162 K CB 2.245 34.850 32.500 0.176 0.000 1.265 162 K HN 0.289 nan 8.250 nan 0.000 0.432 163 I N 1.706 122.465 120.570 0.316 0.000 2.534 163 I HA 0.507 4.678 4.170 0.001 0.000 0.288 163 I C -1.012 175.402 176.117 0.495 0.000 1.077 163 I CA -0.751 60.801 61.300 0.421 0.000 1.051 163 I CB 2.061 40.378 38.000 0.529 0.000 1.234 163 I HN 0.689 nan 8.210 nan 0.000 0.425 164 A N 7.022 130.151 122.820 0.516 0.000 2.469 164 A HA 0.865 5.186 4.320 0.001 0.000 0.299 164 A C -1.068 176.809 177.584 0.489 0.000 1.098 164 A CA -0.545 51.821 52.037 0.548 0.000 0.737 164 A CB 1.780 21.142 19.000 0.603 0.000 1.312 164 A HN 0.649 nan 8.150 nan 0.000 0.414 165 I N 1.416 122.219 120.570 0.389 0.000 2.382 165 I HA 0.245 4.416 4.170 0.001 0.000 0.286 165 I C -1.204 175.166 176.117 0.420 0.000 1.002 165 I CA -0.289 61.134 61.300 0.206 0.000 1.135 165 I CB 1.191 39.064 38.000 -0.212 0.000 1.288 165 I HN 0.657 nan 8.210 nan 0.000 0.448 166 W N 5.432 126.773 121.300 0.067 0.000 2.316 166 W HA 0.376 5.037 4.660 0.001 0.000 0.311 166 W C 0.689 177.286 176.519 0.129 0.000 1.217 166 W CA -0.639 56.809 57.345 0.171 0.000 1.199 166 W CB 1.159 30.811 29.460 0.321 0.000 1.202 166 W HN 0.366 nan 8.180 nan 0.000 0.528 167 T N -1.387 113.348 114.554 0.302 0.000 2.912 167 T HA 0.387 4.738 4.350 0.001 0.000 0.288 167 T C 0.913 175.731 174.700 0.197 0.000 1.030 167 T CA -0.534 61.692 62.100 0.210 0.000 1.020 167 T CB 1.776 70.729 68.868 0.141 0.000 1.056 167 T HN 0.321 nan 8.240 nan 0.000 0.480 168 T N 0.732 115.379 114.554 0.156 0.000 2.674 168 T HA -0.007 4.343 4.350 0.001 0.000 0.265 168 T C 0.508 175.268 174.700 0.099 0.000 1.039 168 T CA 1.067 63.251 62.100 0.140 0.000 1.150 168 T CB -0.180 68.753 68.868 0.108 0.000 0.864 168 T HN 0.621 nan 8.240 nan 0.000 0.427 169 E N 0.757 120.991 120.200 0.057 0.000 2.216 169 E HA 0.253 4.603 4.350 0.001 0.000 0.260 169 E C 0.468 177.074 176.600 0.010 0.000 0.880 169 E CA -0.428 55.992 56.400 0.033 0.000 0.765 169 E CB 1.414 31.125 29.700 0.019 0.000 1.174 169 E HN 0.469 nan 8.360 nan 0.000 0.417 170 C N 1.587 120.922 119.300 0.058 0.000 2.511 170 C HA 0.172 4.633 4.460 0.001 0.000 0.277 170 C C 1.497 176.549 174.990 0.103 0.000 1.451 170 C CA -0.286 58.803 59.018 0.119 0.000 1.735 170 C CB -0.578 27.323 27.740 0.268 0.000 1.704 170 C HN 0.551 nan 8.230 nan 0.000 0.571 171 E N 1.304 121.530 120.200 0.043 0.000 2.452 171 E HA 0.105 4.455 4.350 0.001 0.000 0.197 171 E C 0.373 176.979 176.600 0.009 0.000 1.022 171 E CA 0.157 56.587 56.400 0.051 0.000 0.890 171 E CB -0.206 29.511 29.700 0.028 0.000 0.918 171 E HN 0.572 nan 8.360 nan 0.000 0.496 172 N N 1.857 120.519 118.700 -0.063 0.000 3.124 172 N HA -0.010 4.730 4.740 0.001 0.000 0.284 172 N C 0.884 176.249 175.510 -0.243 0.000 1.209 172 N CA 0.011 52.993 53.050 -0.113 0.000 1.149 172 N CB 0.229 38.653 38.487 -0.106 0.000 1.434 172 N HN 0.303 nan 8.380 nan 0.000 0.529 173 R N 0.305 120.717 120.500 -0.148 0.000 2.140 173 R HA -0.198 4.143 4.340 0.001 0.000 0.250 173 R C 0.242 176.343 176.300 -0.331 0.000 1.150 173 R CA 1.451 57.434 56.100 -0.196 0.000 0.966 173 R CB -0.278 30.089 30.300 0.111 0.000 0.869 173 R HN 0.191 nan 8.270 nan 0.000 0.445 174 D N 1.123 121.358 120.400 -0.276 0.000 2.117 174 D HA -0.089 4.552 4.640 0.001 0.000 0.198 174 D C 2.063 177.879 176.300 -0.807 0.000 0.982 174 D CA 1.660 55.440 54.000 -0.367 0.000 0.828 174 D CB -0.179 40.498 40.800 -0.206 0.000 0.967 174 D HN 0.492 nan 8.370 nan 0.000 0.464 175 A N 0.986 123.211 122.820 -0.991 0.000 1.873 175 A HA -0.099 4.221 4.320 0.001 0.000 0.215 175 A C 2.590 179.847 177.584 -0.545 0.000 1.186 175 A CA 0.998 52.379 52.037 -1.093 0.000 0.616 175 A CB -0.770 17.921 19.000 -0.515 0.000 0.823 175 A HN 0.112 nan 8.150 nan 0.000 0.442 176 V N -0.160 119.416 119.914 -0.564 0.000 2.343 176 V HA -0.236 3.884 4.120 0.001 0.000 0.247 176 V C 2.752 178.680 176.094 -0.278 0.000 1.051 176 V CA 2.502 64.442 62.300 -0.600 0.000 1.036 176 V CB -1.276 29.720 31.823 -1.380 0.000 0.654 176 V HN 0.606 nan 8.190 nan 0.000 0.451 177 T N -1.265 113.058 114.554 -0.384 0.000 2.674 177 T HA -0.246 4.105 4.350 0.001 0.000 0.265 177 T C 1.904 176.548 174.700 -0.093 0.000 1.039 177 T CA 1.852 63.871 62.100 -0.135 0.000 1.150 177 T CB -0.441 68.356 68.868 -0.118 0.000 0.864 177 T HN 0.558 nan 8.240 nan 0.000 0.427 178 H N 1.085 120.040 119.070 -0.191 0.000 2.267 178 H HA -0.039 4.518 4.556 0.001 0.000 0.297 178 H C 2.360 177.652 175.328 -0.059 0.000 1.080 178 H CA 1.692 57.700 56.048 -0.067 0.000 1.278 178 H CB -0.571 29.213 29.762 0.037 0.000 1.365 178 H HN 0.323 nan 8.280 nan 0.000 0.489 179 I N 0.268 120.861 120.570 0.038 0.000 2.145 179 I HA -0.289 3.882 4.170 0.001 0.000 0.244 179 I C 2.937 178.835 176.117 -0.364 0.000 1.075 179 I CA 1.444 62.590 61.300 -0.256 0.000 1.332 179 I CB -0.726 37.034 38.000 -0.400 0.000 1.033 179 I HN 0.343 nan 8.210 nan 0.000 0.410 180 G N 0.409 108.832 108.800 -0.629 0.000 2.446 180 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 180 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 180 G C 1.788 176.302 174.900 -0.644 0.000 1.168 180 G CA 0.453 44.697 45.100 -1.427 0.000 0.771 180 G HN 0.146 nan 8.290 nan 0.000 0.551 181 R N 0.119 120.377 120.500 -0.403 0.000 2.097 181 R HA -0.069 4.272 4.340 0.001 0.000 0.236 181 R C 2.821 179.030 176.300 -0.151 0.000 1.135 181 R CA 1.231 57.177 56.100 -0.255 0.000 0.934 181 R CB -1.343 28.815 30.300 -0.237 0.000 0.846 181 R HN 0.324 nan 8.270 nan 0.000 0.431 182 V N 0.592 120.468 119.914 -0.064 0.000 2.287 182 V HA -0.283 3.838 4.120 0.001 0.000 0.248 182 V C 2.180 178.373 176.094 0.165 0.000 1.053 182 V CA 1.919 64.263 62.300 0.073 0.000 1.027 182 V CB -0.733 31.258 31.823 0.279 0.000 0.646 182 V HN 0.250 nan 8.190 nan 0.000 0.447 183 Y N 1.177 121.560 120.300 0.138 0.000 2.114 183 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 183 Y C 2.631 178.487 175.900 -0.073 0.000 1.143 183 Y CA 2.138 60.293 58.100 0.093 0.000 1.135 183 Y CB -0.508 37.985 38.460 0.055 0.000 0.980 183 Y HN 0.182 nan 8.280 nan 0.000 0.499 184 K N -0.190 120.100 120.400 -0.183 0.000 2.103 184 K HA -0.210 4.110 4.320 0.001 0.000 0.207 184 K C 2.113 178.581 176.600 -0.221 0.000 1.048 184 K CA 1.719 57.844 56.287 -0.270 0.000 0.930 184 K CB -0.117 32.251 32.500 -0.221 0.000 0.716 184 K HN 0.252 nan 8.250 nan 0.000 0.444 185 E N 0.311 120.420 120.200 -0.152 0.000 2.072 185 E HA -0.112 4.239 4.350 0.001 0.000 0.190 185 E C 2.044 178.562 176.600 -0.137 0.000 0.982 185 E CA 0.799 57.124 56.400 -0.125 0.000 0.803 185 E CB 0.142 29.785 29.700 -0.094 0.000 0.755 185 E HN 0.237 nan 8.360 nan 0.000 0.453 186 R N 0.217 120.639 120.500 -0.131 0.000 2.148 186 R HA 0.007 4.348 4.340 0.001 0.000 0.227 186 R C 2.296 178.465 176.300 -0.219 0.000 1.103 186 R CA 0.409 56.426 56.100 -0.139 0.000 0.983 186 R CB -0.367 29.878 30.300 -0.090 0.000 0.874 186 R HN 0.237 nan 8.270 nan 0.000 0.451 187 L N -0.160 120.855 121.223 -0.346 0.000 2.558 187 L HA 0.152 4.493 4.340 0.001 0.000 0.225 187 L C 0.814 177.410 176.870 -0.457 0.000 1.128 187 L CA 0.357 54.875 54.840 -0.536 0.000 0.868 187 L CB -0.170 41.432 42.059 -0.761 0.000 1.006 187 L HN 0.296 nan 8.230 nan 0.000 0.454 188 G N 1.459 110.096 108.800 -0.272 0.000 2.323 188 G HA2 -0.278 3.683 3.960 0.001 0.000 0.292 188 G HA3 -0.278 3.683 3.960 0.001 0.000 0.292 188 G C 0.148 174.963 174.900 -0.142 0.000 1.040 188 G CA -0.036 44.963 45.100 -0.170 0.000 0.942 188 G HN 0.259 nan 8.290 nan 0.000 0.506 189 L N -0.257 120.867 121.223 -0.164 0.000 2.417 189 L HA 0.349 4.690 4.340 0.001 0.000 0.268 189 L C -1.333 175.510 176.870 -0.044 0.000 1.158 189 L CA -2.024 52.762 54.840 -0.090 0.000 0.819 189 L CB 0.233 42.227 42.059 -0.107 0.000 1.112 189 L HN -0.040 nan 8.230 nan 0.000 0.458 190 P HA 0.005 nan 4.420 nan 0.000 0.265 190 P C -1.849 175.447 177.300 -0.007 0.000 1.187 190 P CA -0.824 62.277 63.100 0.003 0.000 0.766 190 P CB 0.039 31.753 31.700 0.022 0.000 0.820 191 P HA -0.131 nan 4.420 nan 0.000 0.225 191 P C 0.666 177.965 177.300 -0.000 0.000 1.148 191 P CA 1.677 64.771 63.100 -0.011 0.000 0.779 191 P CB -0.054 31.640 31.700 -0.010 0.000 0.780 192 K N -0.081 120.324 120.400 0.009 0.000 2.455 192 K HA 0.247 4.568 4.320 0.001 0.000 0.206 192 K C 1.410 178.026 176.600 0.025 0.000 1.027 192 K CA 0.184 56.480 56.287 0.016 0.000 1.113 192 K CB -1.031 31.479 32.500 0.016 0.000 0.850 192 K HN 0.228 nan 8.250 nan 0.000 0.503 193 I N -3.326 117.261 120.570 0.028 0.000 3.035 193 I HA 0.204 4.375 4.170 0.001 0.000 0.271 193 I C 0.400 176.550 176.117 0.055 0.000 1.190 193 I CA -0.580 60.745 61.300 0.042 0.000 1.472 193 I CB -0.133 37.895 38.000 0.047 0.000 1.116 193 I HN -0.113 nan 8.210 nan 0.000 0.443 194 V N 3.620 123.564 119.914 0.051 0.000 3.625 194 V HA -0.215 3.906 4.120 0.001 0.000 0.501 194 V C -0.066 176.100 176.094 0.120 0.000 0.682 194 V CA 1.060 63.407 62.300 0.078 0.000 2.035 194 V CB -1.592 30.279 31.823 0.081 0.000 2.457 194 V HN 0.601 nan 8.190 nan 0.000 0.508 195 I N 2.413 123.078 120.570 0.158 0.000 2.607 195 I HA 0.999 5.170 4.170 0.001 0.000 0.305 195 I C 0.618 177.014 176.117 0.464 0.000 0.995 195 I CA -0.077 61.379 61.300 0.259 0.000 1.148 195 I CB 2.136 40.279 38.000 0.238 0.000 1.323 195 I HN 0.636 nan 8.210 nan 0.000 0.461 196 G N 3.009 112.073 108.800 0.439 0.000 2.489 196 G HA2 0.510 4.471 3.960 0.001 0.000 0.327 196 G HA3 0.510 4.471 3.960 0.001 0.000 0.327 196 G C -2.124 172.892 174.900 0.194 0.000 1.189 196 G CA -0.606 44.719 45.100 0.375 0.000 0.962 196 G HN 0.701 nan 8.290 nan 0.000 0.486 197 Y N 0.532 120.596 120.300 -0.393 0.000 2.328 197 Y HA 0.523 5.074 4.550 0.001 0.000 0.333 197 Y C 0.067 175.725 175.900 -0.403 0.000 0.958 197 Y CA -0.708 56.912 58.100 -0.801 0.000 1.167 197 Y CB 1.346 38.890 38.460 -1.526 0.000 1.151 197 Y HN 0.488 nan 8.280 nan 0.000 0.470 198 Q N 3.468 122.825 119.800 -0.738 0.000 2.309 198 Q HA 0.486 4.826 4.340 0.001 0.000 0.264 198 Q C -0.706 174.794 176.000 -0.834 0.000 1.008 198 Q CA -1.215 54.254 55.803 -0.556 0.000 0.853 198 Q CB 1.958 30.467 28.738 -0.382 0.000 1.314 198 Q HN 0.752 nan 8.270 nan 0.000 0.448 199 S N 0.570 115.940 115.700 -0.549 0.000 2.562 199 S HA 0.194 4.665 4.470 0.001 0.000 0.275 199 S C 0.547 174.801 174.600 -0.577 0.000 1.281 199 S CA -0.624 57.238 58.200 -0.563 0.000 1.045 199 S CB 0.652 63.689 63.200 -0.272 0.000 0.962 199 S HN 0.615 nan 8.310 nan 0.000 0.503 200 H N 2.682 121.459 119.070 -0.489 0.000 2.422 200 H HA -0.045 4.512 4.556 0.001 0.000 0.298 200 H C 2.371 177.333 175.328 -0.611 0.000 1.098 200 H CA 1.660 57.316 56.048 -0.655 0.000 1.315 200 H CB -0.947 28.487 29.762 -0.546 0.000 1.382 200 H HN 0.845 nan 8.280 nan 0.000 0.523 201 A N 1.288 123.936 122.820 -0.287 0.000 1.940 201 A HA -0.181 4.140 4.320 0.001 0.000 0.219 201 A C 2.044 179.460 177.584 -0.280 0.000 1.176 201 A CA 1.886 53.777 52.037 -0.243 0.000 0.631 201 A CB -0.186 18.719 19.000 -0.158 0.000 0.814 201 A HN 0.319 nan 8.150 nan 0.000 0.446 202 D N -0.416 119.809 120.400 -0.292 0.000 2.123 202 D HA -0.025 4.616 4.640 0.001 0.000 0.200 202 D C 0.983 177.091 176.300 -0.320 0.000 0.976 202 D CA 1.251 55.093 54.000 -0.264 0.000 0.831 202 D CB -0.600 40.059 40.800 -0.236 0.000 0.974 202 D HN 0.370 nan 8.370 nan 0.000 0.469 214 R N 0.517 120.940 120.500 -0.127 0.000 2.090 214 R HA 0.208 4.549 4.340 0.001 0.000 0.228 214 R C 0.087 176.000 176.300 -0.644 0.000 1.110 214 R CA 1.347 57.237 56.100 -0.349 0.000 0.973 214 R CB -0.182 29.978 30.300 -0.234 0.000 0.869 214 R HN 0.448 nan 8.270 nan 0.000 0.440 215 F N -1.177 118.732 119.950 -0.068 0.000 2.629 215 F HA 0.485 5.012 4.527 0.001 0.000 0.316 215 F C -0.134 175.733 175.800 0.112 0.000 1.081 215 F CA -1.504 56.484 58.000 -0.020 0.000 0.954 215 F CB 1.749 40.689 39.000 -0.099 0.000 1.337 215 F HN -0.282 nan 8.300 nan 0.000 0.474 216 V N -0.629 119.561 119.914 0.459 0.000 3.049 216 V HA 0.975 5.096 4.120 0.001 0.000 0.309 216 V C -1.553 174.781 176.094 0.400 0.000 1.148 216 V CA -0.757 61.808 62.300 0.442 0.000 0.990 216 V CB 1.326 33.286 31.823 0.227 0.000 1.039 216 V HN 0.695 nan 8.190 nan 0.000 0.430 217 V N 0.000 120.082 119.914 0.281 0.000 2.409 217 V HA 0.000 4.121 4.120 0.001 0.000 0.244 217 V CA 0.000 62.336 62.300 0.060 0.000 1.235 217 V CB 0.000 31.709 31.823 -0.190 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556