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 2qtv_1_B DATA FIRST_RESID 23 DATA SEQUENCE HGKLLFLGLD NAGKTTLLHM LKNDRLATLQ PTWHPTSEEL AIGNIKFTTF DATA SEQUENCE DLGGHIQARR LWKDYFPEVN GIVFLVDAAD PERFDEARVE LDALFNIAEL DATA SEQUENCE KDVPFVILGN KIDAPNAVSE AELRSALGLL NTTGXXXIEG QRPVEVFMCS DATA SEQUENCE VVMRNGYLEA FQWLSQY 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 23 H HA 0.000 nan 4.556 nan 0.000 0.296 23 H C 0.000 175.286 175.328 -0.070 0.000 0.993 23 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 23 H CB 0.000 29.612 29.762 -0.251 0.000 1.292 24 G N 1.059 109.901 108.800 0.070 0.000 2.477 24 G HA2 0.467 4.426 3.960 -0.002 0.000 0.304 24 G HA3 0.467 4.426 3.960 -0.002 0.000 0.304 24 G C -0.530 174.506 174.900 0.227 0.000 1.175 24 G CA -0.417 44.759 45.100 0.126 0.000 0.907 24 G HN 0.302 nan 8.290 nan 0.000 0.509 25 K N 0.536 121.079 120.400 0.238 0.000 2.156 25 K HA 0.550 4.869 4.320 -0.002 0.000 0.271 25 K C -0.883 175.896 176.600 0.298 0.000 0.995 25 K CA -0.500 55.956 56.287 0.283 0.000 0.890 25 K CB 0.832 33.474 32.500 0.237 0.000 1.073 25 K HN 0.316 nan 8.250 nan 0.000 0.454 26 L N 5.124 126.538 121.223 0.319 0.000 2.362 26 L HA 0.507 4.846 4.340 -0.002 0.000 0.271 26 L C -0.731 176.282 176.870 0.237 0.000 1.002 26 L CA -1.069 53.925 54.840 0.256 0.000 0.818 26 L CB 1.826 44.035 42.059 0.251 0.000 1.298 26 L HN 0.554 nan 8.230 nan 0.000 0.420 27 L N 2.213 123.549 121.223 0.189 0.000 2.346 27 L HA 0.514 4.853 4.340 -0.002 0.000 0.276 27 L C -1.257 175.774 176.870 0.269 0.000 1.006 27 L CA -0.550 54.382 54.840 0.153 0.000 0.817 27 L CB 2.123 44.207 42.059 0.042 0.000 1.272 27 L HN 0.346 nan 8.230 nan 0.000 0.421 28 F N 3.938 123.800 119.950 -0.147 0.000 2.375 28 F HA 0.575 5.101 4.527 -0.001 0.000 0.361 28 F C 0.041 175.629 175.800 -0.354 0.000 1.117 28 F CA -0.629 57.249 58.000 -0.205 0.000 1.037 28 F CB 1.112 40.036 39.000 -0.128 0.000 1.192 28 F HN 0.147 nan 8.300 nan 0.000 0.452 29 L N 1.768 122.777 121.223 -0.357 0.000 2.257 29 L HA 1.022 5.361 4.340 -0.002 0.000 0.257 29 L C 0.192 176.570 176.870 -0.820 0.000 1.033 29 L CA -1.105 53.311 54.840 -0.706 0.000 0.835 29 L CB 2.354 43.852 42.059 -0.935 0.000 1.398 29 L HN 0.653 nan 8.230 nan 0.000 0.429 30 G N 0.022 108.342 108.800 -0.800 0.000 2.339 30 G HA2 0.112 4.071 3.960 -0.002 0.000 0.381 30 G HA3 0.112 4.071 3.960 -0.002 0.000 0.381 30 G C -1.425 173.429 174.900 -0.076 0.000 1.400 30 G CA -1.118 43.447 45.100 -0.891 0.000 1.002 30 G HN 0.423 nan 8.290 nan 0.000 0.633 31 L N 1.179 122.402 121.223 0.001 0.000 2.482 31 L HA 0.215 4.554 4.340 -0.002 0.000 0.273 31 L C 1.013 177.942 176.870 0.097 0.000 1.228 31 L CA -0.418 54.501 54.840 0.132 0.000 0.827 31 L CB 0.264 42.401 42.059 0.130 0.000 1.099 31 L HN 0.789 nan 8.230 nan 0.000 0.494 32 D N 1.466 121.945 120.400 0.133 0.000 2.458 32 D HA -0.083 4.556 4.640 -0.002 0.000 0.243 32 D C 0.392 176.739 176.300 0.079 0.000 1.146 32 D CA 0.037 54.115 54.000 0.130 0.000 0.877 32 D CB 0.751 41.655 40.800 0.173 0.000 1.176 32 D HN 0.720 nan 8.370 nan 0.000 0.461 33 N N 0.631 119.366 118.700 0.058 0.000 2.997 33 N HA -0.211 4.528 4.740 -0.002 0.000 0.214 33 N C 0.895 176.418 175.510 0.021 0.000 0.904 33 N CA 1.316 54.386 53.050 0.034 0.000 1.021 33 N CB -1.272 37.234 38.487 0.033 0.000 1.040 33 N HN 0.513 nan 8.380 nan 0.000 0.573 34 A N 0.117 122.941 122.820 0.006 0.000 1.930 34 A HA 0.456 4.775 4.320 -0.002 0.000 0.217 34 A C 1.810 179.377 177.584 -0.028 0.000 1.175 34 A CA 2.077 54.103 52.037 -0.019 0.000 0.627 34 A CB -0.508 18.440 19.000 -0.086 0.000 0.815 34 A HN 1.553 nan 8.150 nan 0.000 0.443 35 G N -1.552 107.231 108.800 -0.028 0.000 2.161 35 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.140 35 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.140 35 G C 0.670 175.555 174.900 -0.023 0.000 1.040 35 G CA 0.431 45.517 45.100 -0.024 0.000 0.735 35 G HN 0.416 nan 8.290 nan 0.000 0.496 36 K N -0.088 120.307 120.400 -0.009 0.000 2.002 36 K HA -0.044 4.275 4.320 -0.002 0.000 0.209 36 K C 2.450 179.160 176.600 0.182 0.000 1.048 36 K CA 1.878 58.213 56.287 0.081 0.000 0.930 36 K CB -0.309 32.243 32.500 0.086 0.000 0.714 36 K HN 0.249 nan 8.250 nan 0.000 0.438 37 T N 0.890 115.507 114.554 0.104 0.000 2.867 37 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 37 T C 1.906 176.651 174.700 0.076 0.000 1.057 37 T CA 1.586 63.736 62.100 0.084 0.000 1.136 37 T CB -0.286 68.614 68.868 0.053 0.000 0.874 37 T HN 0.271 nan 8.240 nan 0.000 0.466 38 T N 2.212 116.792 114.554 0.043 0.000 2.867 38 T HA 0.033 4.382 4.350 -0.002 0.000 0.268 38 T C 1.837 176.551 174.700 0.025 0.000 1.057 38 T CA 0.556 62.669 62.100 0.022 0.000 1.136 38 T CB -0.298 68.564 68.868 -0.011 0.000 0.874 38 T HN 0.133 nan 8.240 nan 0.000 0.466 39 L N 1.228 122.461 121.223 0.016 0.000 2.044 39 L HA 0.179 4.518 4.340 -0.002 0.000 0.205 39 L C 2.149 179.044 176.870 0.042 0.000 1.075 39 L CA 1.362 56.176 54.840 -0.043 0.000 0.747 39 L CB -1.045 41.001 42.059 -0.022 0.000 0.903 39 L HN 0.149 nan 8.230 nan 0.000 0.435 40 L N -0.389 120.933 121.223 0.166 0.000 2.013 40 L HA -0.304 4.035 4.340 -0.002 0.000 0.212 40 L C 2.718 179.580 176.870 -0.012 0.000 1.073 40 L CA 2.365 57.229 54.840 0.040 0.000 0.753 40 L CB -1.171 40.865 42.059 -0.039 0.000 0.890 40 L HN 0.552 nan 8.230 nan 0.000 0.432 41 H N -1.156 117.886 119.070 -0.047 0.000 2.387 41 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 41 H C 2.114 177.408 175.328 -0.057 0.000 1.099 41 H CA 2.281 58.299 56.048 -0.050 0.000 1.315 41 H CB 0.133 29.874 29.762 -0.034 0.000 1.380 41 H HN 0.446 nan 8.280 nan 0.000 0.513 42 M N 0.698 120.296 119.600 -0.003 0.000 2.064 42 M HA -0.092 4.387 4.480 -0.002 0.000 0.260 42 M C 2.398 178.632 176.300 -0.110 0.000 1.073 42 M CA 1.372 56.637 55.300 -0.058 0.000 1.124 42 M CB -0.750 31.782 32.600 -0.114 0.000 1.326 42 M HN 0.250 nan 8.290 nan 0.000 0.410 43 L N -0.224 120.918 121.223 -0.136 0.000 2.079 43 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 43 L C 2.423 179.213 176.870 -0.133 0.000 1.081 43 L CA 1.678 56.435 54.840 -0.139 0.000 0.752 43 L CB -0.925 41.016 42.059 -0.196 0.000 0.896 43 L HN 0.359 nan 8.230 nan 0.000 0.433 44 K N 0.432 120.735 120.400 -0.160 0.000 1.991 44 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 44 K C 1.485 177.968 176.600 -0.195 0.000 1.045 44 K CA 1.548 57.730 56.287 -0.175 0.000 0.937 44 K CB 0.054 32.436 32.500 -0.197 0.000 0.720 44 K HN 0.168 nan 8.250 nan 0.000 0.438 45 N N 0.477 118.997 118.700 -0.301 0.000 2.184 45 N HA 0.018 4.757 4.740 -0.002 0.000 0.206 45 N C -0.753 174.663 175.510 -0.157 0.000 1.151 45 N CA 0.584 53.479 53.050 -0.259 0.000 0.878 45 N CB 0.584 38.833 38.487 -0.396 0.000 1.014 45 N HN 0.305 nan 8.380 nan 0.000 0.512 46 D N 0.629 120.959 120.400 -0.118 0.000 2.751 46 D HA -0.198 4.441 4.640 -0.002 0.000 0.233 46 D C -0.647 175.653 176.300 -0.001 0.000 1.149 46 D CA 0.906 54.886 54.000 -0.034 0.000 0.682 46 D CB -0.417 40.373 40.800 -0.016 0.000 1.068 46 D HN 0.092 nan 8.370 nan 0.000 0.429 47 R N -0.375 120.131 120.500 0.010 0.000 2.673 47 R HA 0.681 5.020 4.340 -0.002 0.000 0.281 47 R C -1.301 175.135 176.300 0.227 0.000 0.991 47 R CA -0.980 55.187 56.100 0.112 0.000 0.896 47 R CB 1.195 31.588 30.300 0.155 0.000 1.201 47 R HN 0.137 nan 8.270 nan 0.000 0.457 48 L N 1.977 123.285 121.223 0.142 0.000 2.305 48 L HA 0.829 5.169 4.340 -0.002 0.000 0.281 48 L C -0.879 175.997 176.870 0.011 0.000 1.085 48 L CA 0.232 55.126 54.840 0.091 0.000 0.813 48 L CB 1.161 43.248 42.059 0.048 0.000 1.157 48 L HN 0.768 nan 8.230 nan 0.000 0.436 49 A N 2.815 125.562 122.820 -0.122 0.000 2.556 49 A HA 0.717 5.036 4.320 -0.002 0.000 0.294 49 A C -0.814 176.654 177.584 -0.193 0.000 1.091 49 A CA -0.473 51.399 52.037 -0.276 0.000 0.704 49 A CB 1.810 20.344 19.000 -0.777 0.000 1.300 49 A HN 0.576 nan 8.150 nan 0.000 0.406 50 T N 1.407 115.872 114.554 -0.148 0.000 2.833 50 T HA 0.612 4.961 4.350 -0.002 0.000 0.297 50 T C -1.006 173.638 174.700 -0.093 0.000 1.015 50 T CA -0.168 61.876 62.100 -0.094 0.000 0.963 50 T CB -0.631 68.202 68.868 -0.058 0.000 0.955 50 T HN 0.483 nan 8.240 nan 0.000 0.449 51 L N 3.939 125.114 121.223 -0.081 0.000 2.286 51 L HA 0.609 4.948 4.340 -0.002 0.000 0.265 51 L C 0.579 177.431 176.870 -0.031 0.000 1.012 51 L CA -1.189 53.616 54.840 -0.058 0.000 0.818 51 L CB 1.486 43.510 42.059 -0.059 0.000 1.337 51 L HN 0.593 nan 8.230 nan 0.000 0.438 52 Q N -0.386 119.400 119.800 -0.022 0.000 2.382 52 Q HA 0.397 4.736 4.340 -0.002 0.000 0.229 52 Q C -2.348 173.652 176.000 -0.001 0.000 1.006 52 Q CA -1.815 53.975 55.803 -0.021 0.000 0.916 52 Q CB -0.611 28.108 28.738 -0.032 0.000 1.235 52 Q HN 0.281 nan 8.270 nan 0.000 0.512 53 P HA -0.025 nan 4.420 nan 0.000 0.261 53 P C -0.892 176.448 177.300 0.067 0.000 1.183 53 P CA 0.421 63.532 63.100 0.019 0.000 0.761 53 P CB 0.264 31.939 31.700 -0.042 0.000 0.785 54 T N 3.272 117.903 114.554 0.128 0.000 2.908 54 T HA -0.076 4.273 4.350 -0.002 0.000 0.301 54 T C 0.534 175.415 174.700 0.300 0.000 1.019 54 T CA 0.009 62.217 62.100 0.179 0.000 1.152 54 T CB 0.336 69.301 68.868 0.161 0.000 0.966 54 T HN 0.507 nan 8.240 nan 0.000 0.540 55 W N 3.946 125.256 121.300 0.017 0.000 2.674 55 W HA 0.166 4.826 4.660 -0.001 0.000 0.298 55 W C 0.605 177.146 176.519 0.037 0.000 1.115 55 W CA 0.599 57.921 57.345 -0.038 0.000 1.532 55 W CB -0.468 28.825 29.460 -0.279 0.000 1.142 55 W HN 0.742 nan 8.180 nan 0.000 0.528 56 H N -0.029 119.084 119.070 0.072 0.000 2.533 56 H HA 0.343 4.898 4.556 -0.001 0.000 0.343 56 H C -2.070 173.267 175.328 0.015 0.000 1.160 56 H CA -2.389 53.606 56.048 -0.087 0.000 1.218 56 H CB 0.943 30.543 29.762 -0.271 0.000 1.566 56 H HN -0.307 nan 8.280 nan 0.000 0.522 57 P HA 0.050 nan 4.420 nan 0.000 0.271 57 P C -0.689 176.665 177.300 0.091 0.000 1.218 57 P CA -0.154 62.975 63.100 0.047 0.000 0.780 57 P CB 0.790 32.414 31.700 -0.126 0.000 0.901 58 T N -1.904 112.667 114.554 0.028 0.000 2.883 58 T HA 0.725 5.074 4.350 -0.002 0.000 0.301 58 T C -0.702 173.880 174.700 -0.196 0.000 1.158 58 T CA -0.791 61.291 62.100 -0.031 0.000 1.007 58 T CB 1.271 70.123 68.868 -0.028 0.000 1.186 58 T HN 0.346 nan 8.240 nan 0.000 0.499 59 S N 0.790 116.284 115.700 -0.343 0.000 2.599 59 S HA 0.897 5.366 4.470 -0.002 0.000 0.294 59 S C -1.337 173.042 174.600 -0.368 0.000 1.094 59 S CA -0.913 56.921 58.200 -0.611 0.000 0.931 59 S CB 2.069 64.493 63.200 -1.294 0.000 1.093 59 S HN 0.841 nan 8.310 nan 0.000 0.488 60 E N 0.490 120.483 120.200 -0.345 0.000 2.356 60 E HA 0.367 4.716 4.350 -0.002 0.000 0.275 60 E C -1.348 175.142 176.600 -0.183 0.000 0.904 60 E CA -0.577 55.691 56.400 -0.220 0.000 0.757 60 E CB 2.220 31.806 29.700 -0.190 0.000 1.232 60 E HN 0.780 nan 8.360 nan 0.000 0.442 61 E N 1.862 121.992 120.200 -0.116 0.000 2.146 61 E HA 0.414 4.763 4.350 -0.002 0.000 0.282 61 E C -0.433 176.148 176.600 -0.033 0.000 0.989 61 E CA -0.327 56.037 56.400 -0.059 0.000 0.799 61 E CB 1.190 30.862 29.700 -0.046 0.000 1.088 61 E HN 0.198 nan 8.360 nan 0.000 0.397 62 L N 1.498 122.738 121.223 0.028 0.000 2.334 62 L HA 0.567 4.906 4.340 -0.002 0.000 0.276 62 L C 0.241 177.191 176.870 0.133 0.000 1.014 62 L CA -0.859 54.009 54.840 0.046 0.000 0.815 62 L CB 1.661 43.729 42.059 0.015 0.000 1.268 62 L HN 0.547 nan 8.230 nan 0.000 0.428 63 A N 3.934 126.804 122.820 0.083 0.000 3.264 63 A HA 0.457 4.776 4.320 -0.002 0.000 0.299 63 A C 0.183 177.842 177.584 0.124 0.000 1.272 63 A CA -0.390 51.703 52.037 0.094 0.000 1.030 63 A CB -0.609 18.413 19.000 0.036 0.000 1.102 63 A HN 0.627 nan 8.150 nan 0.000 0.615 64 I N 1.409 122.117 120.570 0.230 0.000 2.581 64 I HA 0.271 4.440 4.170 -0.002 0.000 0.285 64 I C 1.489 177.764 176.117 0.264 0.000 1.129 64 I CA 1.144 62.561 61.300 0.195 0.000 1.397 64 I CB -0.049 38.014 38.000 0.104 0.000 1.399 64 I HN 0.714 nan 8.210 nan 0.000 0.537 65 G N 6.218 115.104 108.800 0.143 0.000 2.561 65 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.289 65 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.289 65 G C 0.402 175.354 174.900 0.087 0.000 1.169 65 G CA 0.515 45.687 45.100 0.119 0.000 0.980 65 G HN 0.720 nan 8.290 nan 0.000 0.550 66 N N 0.364 119.102 118.700 0.063 0.000 2.214 66 N HA 0.372 5.111 4.740 -0.002 0.000 0.214 66 N C -0.013 175.515 175.510 0.030 0.000 1.132 66 N CA -0.142 52.932 53.050 0.040 0.000 0.856 66 N CB 0.624 39.121 38.487 0.017 0.000 1.020 66 N HN 0.406 nan 8.380 nan 0.000 0.509 67 I N 0.856 121.411 120.570 -0.025 0.000 2.441 67 I HA 0.194 4.363 4.170 -0.002 0.000 0.295 67 I C -0.060 175.946 176.117 -0.185 0.000 0.994 67 I CA -0.726 60.451 61.300 -0.205 0.000 1.144 67 I CB 2.001 39.529 38.000 -0.786 0.000 1.314 67 I HN -0.188 nan 8.210 nan 0.000 0.445 68 K N 6.751 127.129 120.400 -0.037 0.000 2.300 68 K HA 0.407 4.726 4.320 -0.002 0.000 0.264 68 K C -1.322 175.230 176.600 -0.081 0.000 1.083 68 K CA -0.445 55.811 56.287 -0.051 0.000 0.958 68 K CB 0.311 32.765 32.500 -0.076 0.000 1.318 68 K HN 0.288 nan 8.250 nan 0.000 0.448 69 F N 1.629 121.636 119.950 0.095 0.000 2.410 69 F HA 0.174 4.701 4.527 -0.001 0.000 0.348 69 F C 0.944 176.766 175.800 0.036 0.000 1.106 69 F CA -0.485 57.574 58.000 0.098 0.000 1.163 69 F CB 1.469 40.548 39.000 0.132 0.000 1.129 69 F HN 0.212 nan 8.300 nan 0.000 0.516 70 T N 2.166 116.855 114.554 0.225 0.000 2.723 70 T HA 0.312 4.661 4.350 -0.002 0.000 0.297 70 T C 0.114 174.886 174.700 0.119 0.000 0.925 70 T CA -0.504 61.658 62.100 0.103 0.000 1.030 70 T CB 0.035 68.990 68.868 0.145 0.000 0.905 70 T HN 0.705 nan 8.240 nan 0.000 0.502 71 T N 1.575 116.078 114.554 -0.084 0.000 2.797 71 T HA 0.682 5.031 4.350 -0.002 0.000 0.279 71 T C -0.631 173.862 174.700 -0.346 0.000 0.991 71 T CA -0.774 61.228 62.100 -0.163 0.000 0.979 71 T CB 0.402 69.031 68.868 -0.398 0.000 0.943 71 T HN 0.227 nan 8.240 nan 0.000 0.444 72 F N 2.379 122.218 119.950 -0.185 0.000 2.404 72 F HA 0.446 4.971 4.527 -0.002 0.000 0.354 72 F C 0.408 176.060 175.800 -0.246 0.000 1.122 72 F CA -0.973 56.924 58.000 -0.172 0.000 1.080 72 F CB 1.524 40.474 39.000 -0.084 0.000 1.131 72 F HN 0.642 nan 8.300 nan 0.000 0.471 73 D N 4.205 124.536 120.400 -0.114 0.000 2.280 73 D HA 0.398 5.037 4.640 -0.002 0.000 0.236 73 D C -1.094 175.179 176.300 -0.045 0.000 1.082 73 D CA -0.241 53.716 54.000 -0.071 0.000 0.834 73 D CB 0.803 41.551 40.800 -0.086 0.000 1.100 73 D HN 0.191 nan 8.370 nan 0.000 0.486 74 L N 2.437 123.629 121.223 -0.051 0.000 2.334 74 L HA 0.621 4.960 4.340 -0.002 0.000 0.270 74 L C 1.133 178.071 176.870 0.112 0.000 1.018 74 L CA -1.029 53.794 54.840 -0.029 0.000 0.811 74 L CB 1.418 43.402 42.059 -0.126 0.000 1.271 74 L HN 0.533 nan 8.230 nan 0.000 0.443 75 G N -0.148 108.762 108.800 0.183 0.000 2.364 75 G HA2 0.368 4.328 3.960 -0.002 0.000 0.267 75 G HA3 0.368 4.328 3.960 -0.002 0.000 0.267 75 G C 0.737 175.777 174.900 0.233 0.000 1.233 75 G CA 0.068 45.307 45.100 0.232 0.000 0.885 75 G HN 0.873 nan 8.290 nan 0.000 0.490 76 G N 1.831 110.785 108.800 0.256 0.000 2.939 76 G HA2 0.057 4.016 3.960 -0.002 0.000 0.210 76 G HA3 0.057 4.016 3.960 -0.002 0.000 0.210 76 G C 0.800 175.777 174.900 0.129 0.000 1.160 76 G CA -0.188 45.086 45.100 0.291 0.000 0.770 76 G HN 0.891 nan 8.290 nan 0.000 0.543 77 H N -0.500 118.629 119.070 0.099 0.000 2.852 77 H HA 0.108 4.663 4.556 -0.002 0.000 0.362 77 H C 1.461 176.780 175.328 -0.015 0.000 1.122 77 H CA -0.368 55.704 56.048 0.040 0.000 1.419 77 H CB 1.346 31.128 29.762 0.033 0.000 1.401 77 H HN 0.006 nan 8.280 nan 0.000 0.609 78 I N 0.938 121.517 120.570 0.016 0.000 2.151 78 I HA -0.390 3.779 4.170 -0.002 0.000 0.243 78 I C 1.877 177.917 176.117 -0.129 0.000 1.080 78 I CA 1.673 62.922 61.300 -0.085 0.000 1.339 78 I CB -0.030 37.956 38.000 -0.023 0.000 1.039 78 I HN 0.608 nan 8.210 nan 0.000 0.409 79 Q N 0.682 120.475 119.800 -0.011 0.000 2.181 79 Q HA -0.137 4.203 4.340 -0.002 0.000 0.205 79 Q C 2.035 177.975 176.000 -0.099 0.000 0.980 79 Q CA 1.946 57.749 55.803 0.001 0.000 0.862 79 Q CB -0.353 28.468 28.738 0.138 0.000 0.905 79 Q HN 0.678 nan 8.270 nan 0.000 0.429 80 A N 0.133 122.767 122.820 -0.310 0.000 2.178 80 A HA 0.010 4.329 4.320 -0.002 0.000 0.211 80 A C 1.558 178.936 177.584 -0.343 0.000 1.157 80 A CA 0.090 51.950 52.037 -0.293 0.000 0.780 80 A CB -0.029 18.690 19.000 -0.467 0.000 0.828 80 A HN 0.158 nan 8.150 nan 0.000 0.476 81 R N 0.307 120.475 120.500 -0.554 0.000 2.293 81 R HA -0.134 4.205 4.340 -0.002 0.000 0.219 81 R C 2.037 177.943 176.300 -0.657 0.000 1.091 81 R CA 1.243 56.706 56.100 -1.062 0.000 1.004 81 R CB -0.278 29.340 30.300 -1.137 0.000 0.865 81 R HN 0.734 nan 8.270 nan 0.000 0.469 82 R N 0.487 120.799 120.500 -0.314 0.000 2.280 82 R HA -0.041 4.298 4.340 -0.002 0.000 0.207 82 R C 1.463 177.715 176.300 -0.079 0.000 1.043 82 R CA 0.950 56.958 56.100 -0.155 0.000 1.006 82 R CB -0.196 30.051 30.300 -0.088 0.000 0.885 82 R HN 0.240 nan 8.270 nan 0.000 0.467 83 L N -0.655 120.545 121.223 -0.039 0.000 2.307 83 L HA 0.043 4.382 4.340 -0.002 0.000 0.211 83 L C 1.784 178.799 176.870 0.242 0.000 1.099 83 L CA 0.153 55.066 54.840 0.123 0.000 0.816 83 L CB -0.356 41.823 42.059 0.199 0.000 0.952 83 L HN 0.156 nan 8.230 nan 0.000 0.455 84 W N 1.861 123.107 121.300 -0.089 0.000 2.301 84 W HA -0.297 4.362 4.660 -0.002 0.000 0.325 84 W C 2.612 178.678 176.519 -0.755 0.000 1.250 84 W CA 1.629 58.855 57.345 -0.198 0.000 1.261 84 W CB -1.131 28.311 29.460 -0.030 0.000 1.157 84 W HN 0.263 nan 8.180 nan 0.000 0.473 85 K N -0.230 119.759 120.400 -0.684 0.000 2.218 85 K HA -0.229 4.090 4.320 -0.002 0.000 0.205 85 K C 1.239 177.469 176.600 -0.616 0.000 1.046 85 K CA 2.117 57.715 56.287 -1.149 0.000 0.933 85 K CB -0.780 31.521 32.500 -0.331 0.000 0.728 85 K HN 0.034 nan 8.250 nan 0.000 0.454 86 D N 0.147 120.379 120.400 -0.280 0.000 2.263 86 D HA -0.102 4.537 4.640 -0.002 0.000 0.208 86 D C 0.707 176.764 176.300 -0.406 0.000 0.971 86 D CA 0.999 54.848 54.000 -0.251 0.000 0.867 86 D CB -0.046 40.643 40.800 -0.185 0.000 0.929 86 D HN 0.461 nan 8.370 nan 0.000 0.492 87 Y N -1.481 118.648 120.300 -0.284 0.000 2.467 87 Y HA 0.144 4.693 4.550 -0.001 0.000 0.250 87 Y C 1.193 177.070 175.900 -0.039 0.000 1.155 87 Y CA -0.533 57.426 58.100 -0.234 0.000 1.249 87 Y CB 0.222 38.523 38.460 -0.265 0.000 1.146 87 Y HN -0.138 nan 8.280 nan 0.000 0.524 88 F N 0.611 120.597 119.950 0.059 0.000 2.216 88 F HA -0.014 4.512 4.527 -0.002 0.000 0.300 88 F C -1.274 174.532 175.800 0.010 0.000 1.085 88 F CA -0.991 57.037 58.000 0.047 0.000 1.326 88 F CB -2.237 36.811 39.000 0.081 0.000 1.027 88 F HN -0.075 nan 8.300 nan 0.000 0.497 89 P HA -0.069 nan 4.420 nan 0.000 0.258 89 P C 0.099 177.432 177.300 0.054 0.000 1.172 89 P CA 0.906 64.050 63.100 0.075 0.000 0.762 89 P CB -0.136 31.565 31.700 0.002 0.000 0.764 90 E N -0.870 119.369 120.200 0.065 0.000 2.637 90 E HA -0.173 4.176 4.350 -0.002 0.000 0.265 90 E C -0.447 176.201 176.600 0.080 0.000 1.073 90 E CA -0.050 56.388 56.400 0.063 0.000 0.778 90 E CB -1.795 27.934 29.700 0.048 0.000 1.362 90 E HN 0.199 nan 8.360 nan 0.000 0.413 91 V N 1.081 121.049 119.914 0.090 0.000 2.530 91 V HA 0.029 4.148 4.120 -0.002 0.000 0.282 91 V C 1.198 177.351 176.094 0.099 0.000 1.048 91 V CA 0.424 62.783 62.300 0.099 0.000 0.997 91 V CB 1.346 33.224 31.823 0.092 0.000 0.987 91 V HN 0.265 nan 8.190 nan 0.000 0.477 92 N N 2.412 121.187 118.700 0.126 0.000 2.299 92 N HA 0.335 5.074 4.740 -0.002 0.000 0.187 92 N C 0.373 175.962 175.510 0.130 0.000 1.099 92 N CA 0.595 53.724 53.050 0.132 0.000 0.867 92 N CB 0.692 39.275 38.487 0.159 0.000 0.974 92 N HN 0.837 nan 8.380 nan 0.000 0.477 93 G N -0.308 108.553 108.800 0.101 0.000 2.579 93 G HA2 0.565 4.524 3.960 -0.002 0.000 0.292 93 G HA3 0.565 4.524 3.960 -0.002 0.000 0.292 93 G C -1.875 172.976 174.900 -0.082 0.000 1.484 93 G CA -0.631 44.492 45.100 0.039 0.000 0.813 93 G HN -0.005 nan 8.290 nan 0.000 0.515 94 I N 1.276 121.679 120.570 -0.279 0.000 2.468 94 I HA 0.277 4.446 4.170 -0.002 0.000 0.284 94 I C -0.394 175.483 176.117 -0.401 0.000 1.038 94 I CA -0.896 60.126 61.300 -0.463 0.000 1.083 94 I CB 2.209 39.563 38.000 -1.076 0.000 1.223 94 I HN 0.205 nan 8.210 nan 0.000 0.443 95 V N 6.836 126.586 119.914 -0.274 0.000 2.385 95 V HA 0.204 4.323 4.120 -0.002 0.000 0.269 95 V C -0.407 175.488 176.094 -0.331 0.000 1.043 95 V CA -0.270 61.802 62.300 -0.380 0.000 0.906 95 V CB 0.867 32.279 31.823 -0.687 0.000 0.995 95 V HN 0.422 nan 8.190 nan 0.000 0.467 96 F N 6.551 126.296 119.950 -0.343 0.000 2.332 96 F HA 0.640 5.166 4.527 -0.002 0.000 0.368 96 F C -0.293 175.385 175.800 -0.202 0.000 1.110 96 F CA -0.658 57.187 58.000 -0.258 0.000 1.087 96 F CB 0.919 39.818 39.000 -0.170 0.000 1.235 96 F HN 0.288 nan 8.300 nan 0.000 0.470 97 L N 5.636 126.561 121.223 -0.495 0.000 2.399 97 L HA 0.652 4.991 4.340 -0.002 0.000 0.266 97 L C -0.607 176.112 176.870 -0.252 0.000 1.114 97 L CA -0.537 54.121 54.840 -0.303 0.000 0.804 97 L CB 1.419 43.303 42.059 -0.292 0.000 1.146 97 L HN 0.320 nan 8.230 nan 0.000 0.451 98 V N 0.554 120.435 119.914 -0.056 0.000 2.777 98 V HA 0.205 4.324 4.120 -0.002 0.000 0.306 98 V C -0.956 175.193 176.094 0.092 0.000 1.112 98 V CA -0.884 61.445 62.300 0.048 0.000 0.917 98 V CB 2.054 33.942 31.823 0.109 0.000 1.018 98 V HN 0.665 nan 8.190 nan 0.000 0.426 99 D N 3.374 123.857 120.400 0.137 0.000 2.349 99 D HA 0.255 4.894 4.640 -0.002 0.000 0.266 99 D C 1.043 177.497 176.300 0.256 0.000 1.293 99 D CA 0.571 54.657 54.000 0.144 0.000 0.926 99 D CB 1.849 42.715 40.800 0.111 0.000 1.090 99 D HN 0.708 nan 8.370 nan 0.000 0.502 100 A N 3.681 126.621 122.820 0.200 0.000 2.067 100 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 100 A C 1.657 179.378 177.584 0.228 0.000 1.158 100 A CA 1.286 53.477 52.037 0.256 0.000 0.661 100 A CB 0.087 19.176 19.000 0.148 0.000 0.801 100 A HN 0.557 nan 8.150 nan 0.000 0.452 101 A N -1.067 121.828 122.820 0.124 0.000 2.577 101 A HA 0.339 4.658 4.320 -0.002 0.000 0.280 101 A C 0.367 177.941 177.584 -0.018 0.000 1.331 101 A CA 0.248 52.313 52.037 0.048 0.000 0.935 101 A CB -0.057 18.965 19.000 0.036 0.000 1.082 101 A HN 0.229 nan 8.150 nan 0.000 0.525 102 D N -0.221 120.146 120.400 -0.055 0.000 2.879 102 D HA 0.229 4.868 4.640 -0.002 0.000 0.351 102 D C -2.238 173.751 176.300 -0.518 0.000 1.239 102 D CA -1.283 52.621 54.000 -0.159 0.000 0.771 102 D CB 0.809 41.590 40.800 -0.033 0.000 1.176 102 D HN 0.031 nan 8.370 nan 0.000 0.496 103 P HA -0.123 nan 4.420 nan 0.000 0.220 103 P C 0.800 177.672 177.300 -0.713 0.000 1.144 103 P CA 1.047 63.342 63.100 -1.342 0.000 0.800 103 P CB 0.376 31.690 31.700 -0.644 0.000 0.772 104 E N -0.821 119.156 120.200 -0.371 0.000 2.338 104 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 104 E C 1.546 178.085 176.600 -0.101 0.000 1.007 104 E CA 0.727 57.021 56.400 -0.178 0.000 0.849 104 E CB -0.215 29.419 29.700 -0.110 0.000 0.774 104 E HN 0.297 nan 8.360 nan 0.000 0.506 105 R N -0.601 119.841 120.500 -0.097 0.000 2.476 105 R HA 0.210 4.549 4.340 -0.002 0.000 0.276 105 R C 1.254 177.686 176.300 0.220 0.000 0.941 105 R CA -0.205 55.930 56.100 0.057 0.000 1.088 105 R CB 0.229 30.574 30.300 0.075 0.000 1.216 105 R HN 0.218 nan 8.270 nan 0.000 0.533 106 F N 1.519 121.504 119.950 0.058 0.000 2.154 106 F HA -0.298 4.228 4.527 -0.002 0.000 0.301 106 F C 2.151 177.992 175.800 0.068 0.000 1.087 106 F CA 0.694 58.735 58.000 0.069 0.000 1.274 106 F CB 0.047 39.078 39.000 0.053 0.000 1.009 106 F HN 0.087 nan 8.300 nan 0.000 0.485 107 D N 0.352 120.902 120.400 0.250 0.000 2.117 107 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 107 D C 2.016 178.395 176.300 0.133 0.000 0.987 107 D CA 1.216 55.308 54.000 0.153 0.000 0.829 107 D CB -0.183 40.679 40.800 0.104 0.000 0.961 107 D HN 0.411 nan 8.370 nan 0.000 0.460 108 E N 0.178 120.461 120.200 0.139 0.000 2.106 108 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 108 E C 1.930 178.631 176.600 0.168 0.000 0.984 108 E CA 0.893 57.369 56.400 0.126 0.000 0.806 108 E CB 0.079 29.846 29.700 0.111 0.000 0.750 108 E HN 0.159 nan 8.360 nan 0.000 0.458 109 A N 1.777 124.730 122.820 0.222 0.000 1.832 109 A HA -0.187 4.132 4.320 -0.002 0.000 0.214 109 A C 2.227 179.927 177.584 0.193 0.000 1.200 109 A CA 1.579 53.793 52.037 0.294 0.000 0.610 109 A CB -0.752 18.451 19.000 0.339 0.000 0.842 109 A HN 0.288 nan 8.150 nan 0.000 0.444 110 R N -0.325 120.251 120.500 0.127 0.000 2.159 110 R HA -0.210 4.129 4.340 -0.002 0.000 0.252 110 R C 1.930 178.255 176.300 0.041 0.000 1.144 110 R CA 2.397 58.527 56.100 0.051 0.000 0.961 110 R CB -0.730 29.610 30.300 0.066 0.000 0.877 110 R HN 0.301 nan 8.270 nan 0.000 0.444 111 V N 1.351 121.308 119.914 0.073 0.000 2.255 111 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 111 V C 2.404 178.537 176.094 0.065 0.000 1.051 111 V CA 2.160 64.498 62.300 0.063 0.000 1.018 111 V CB -0.530 31.332 31.823 0.066 0.000 0.641 111 V HN 0.412 nan 8.190 nan 0.000 0.445 112 E N -0.238 120.030 120.200 0.113 0.000 2.077 112 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 112 E C 2.103 178.755 176.600 0.086 0.000 0.989 112 E CA 1.182 57.690 56.400 0.181 0.000 0.800 112 E CB -0.564 29.358 29.700 0.369 0.000 0.746 112 E HN 0.461 nan 8.360 nan 0.000 0.452 113 L N 2.027 123.159 121.223 -0.151 0.000 2.017 113 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 113 L C 1.554 178.134 176.870 -0.483 0.000 1.073 113 L CA 1.949 56.420 54.840 -0.615 0.000 0.745 113 L CB -0.577 40.964 42.059 -0.863 0.000 0.894 113 L HN -0.071 nan 8.230 nan 0.000 0.432 114 D N -0.074 120.234 120.400 -0.153 0.000 2.144 114 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 114 D C 2.184 178.510 176.300 0.042 0.000 0.984 114 D CA 1.440 55.471 54.000 0.051 0.000 0.834 114 D CB -0.198 40.649 40.800 0.078 0.000 0.955 114 D HN 0.516 nan 8.370 nan 0.000 0.465 115 A N 0.773 123.609 122.820 0.028 0.000 1.940 115 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 115 A C 2.392 180.030 177.584 0.089 0.000 1.176 115 A CA 0.925 53.006 52.037 0.074 0.000 0.631 115 A CB -0.676 18.385 19.000 0.102 0.000 0.814 115 A HN 0.203 nan 8.150 nan 0.000 0.446 116 L N -2.165 119.084 121.223 0.043 0.000 2.072 116 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 116 L C 2.427 179.278 176.870 -0.033 0.000 1.079 116 L CA 1.066 55.934 54.840 0.047 0.000 0.752 116 L CB -0.618 41.488 42.059 0.078 0.000 0.906 116 L HN 0.414 nan 8.230 nan 0.000 0.436 117 F N 0.547 120.397 119.950 -0.168 0.000 2.236 117 F HA -0.212 4.314 4.527 -0.002 0.000 0.302 117 F C 1.444 177.129 175.800 -0.192 0.000 1.073 117 F CA 0.521 58.331 58.000 -0.317 0.000 1.336 117 F CB -0.047 38.774 39.000 -0.298 0.000 1.040 117 F HN 0.271 nan 8.300 nan 0.000 0.507 118 N N 0.408 119.161 118.700 0.088 0.000 2.380 118 N HA 0.127 4.866 4.740 -0.002 0.000 0.255 118 N C -0.333 175.205 175.510 0.047 0.000 1.158 118 N CA 0.215 53.294 53.050 0.048 0.000 0.878 118 N CB 0.597 39.114 38.487 0.049 0.000 1.138 118 N HN 0.044 nan 8.380 nan 0.000 0.509 119 I N 1.235 121.827 120.570 0.036 0.000 2.315 119 I HA 0.175 4.344 4.170 -0.002 0.000 0.291 119 I C 1.573 177.706 176.117 0.027 0.000 1.006 119 I CA -0.320 61.010 61.300 0.049 0.000 1.265 119 I CB 1.142 39.151 38.000 0.015 0.000 1.387 119 I HN 0.024 nan 8.210 nan 0.000 0.475 120 A N 5.767 128.615 122.820 0.047 0.000 1.892 120 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 120 A C 2.094 179.699 177.584 0.035 0.000 1.188 120 A CA 1.851 53.909 52.037 0.036 0.000 0.631 120 A CB -0.476 18.550 19.000 0.043 0.000 0.822 120 A HN 0.813 nan 8.150 nan 0.000 0.447 121 E N -0.455 119.780 120.200 0.059 0.000 2.097 121 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 121 E C 1.553 178.167 176.600 0.023 0.000 1.000 121 E CA 1.331 57.771 56.400 0.066 0.000 0.804 121 E CB -0.180 29.608 29.700 0.145 0.000 0.740 121 E HN 0.657 nan 8.360 nan 0.000 0.454 122 L N 0.389 121.589 121.223 -0.038 0.000 2.592 122 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 122 L C 2.191 179.077 176.870 0.026 0.000 1.127 122 L CA -0.000 54.821 54.840 -0.031 0.000 0.884 122 L CB -0.175 41.809 42.059 -0.124 0.000 1.065 122 L HN 0.075 nan 8.230 nan 0.000 0.457 123 K N 0.937 121.340 120.400 0.004 0.000 2.184 123 K HA -0.270 4.049 4.320 -0.002 0.000 0.210 123 K C 0.631 177.226 176.600 -0.008 0.000 1.048 123 K CA 2.144 58.425 56.287 -0.010 0.000 0.931 123 K CB 0.056 32.553 32.500 -0.006 0.000 0.718 123 K HN 0.363 nan 8.250 nan 0.000 0.465 124 D N 0.220 120.633 120.400 0.021 0.000 2.440 124 D HA 0.072 4.711 4.640 -0.002 0.000 0.216 124 D C -0.559 175.780 176.300 0.064 0.000 1.150 124 D CA -0.044 53.970 54.000 0.023 0.000 0.832 124 D CB 0.712 41.525 40.800 0.021 0.000 0.992 124 D HN -0.061 nan 8.370 nan 0.000 0.502 125 V N 2.735 122.728 119.914 0.132 0.000 2.530 125 V HA 0.163 4.282 4.120 -0.002 0.000 0.282 125 V C -2.071 174.233 176.094 0.350 0.000 1.048 125 V CA -1.345 61.084 62.300 0.215 0.000 0.997 125 V CB 1.132 33.103 31.823 0.247 0.000 0.987 125 V HN -0.107 nan 8.190 nan 0.000 0.477 126 P HA 0.266 nan 4.420 nan 0.000 0.271 126 P C -1.015 176.554 177.300 0.449 0.000 1.216 126 P CA -0.026 63.211 63.100 0.227 0.000 0.776 126 P CB 0.282 32.009 31.700 0.045 0.000 0.881 127 F N 1.525 121.569 119.950 0.157 0.000 2.507 127 F HA 0.315 4.841 4.527 -0.002 0.000 0.328 127 F C -0.294 175.609 175.800 0.171 0.000 1.136 127 F CA -0.815 57.277 58.000 0.152 0.000 0.930 127 F CB 1.423 40.542 39.000 0.197 0.000 1.166 127 F HN -0.063 nan 8.300 nan 0.000 0.436 128 V N 5.600 125.606 119.914 0.153 0.000 2.398 128 V HA 0.415 4.534 4.120 -0.002 0.000 0.286 128 V C -0.100 176.006 176.094 0.020 0.000 1.026 128 V CA -0.653 61.669 62.300 0.036 0.000 0.868 128 V CB 1.462 33.178 31.823 -0.178 0.000 0.982 128 V HN 0.370 nan 8.190 nan 0.000 0.443 129 I N 6.160 126.776 120.570 0.076 0.000 2.336 129 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 129 I C -0.187 175.974 176.117 0.074 0.000 0.991 129 I CA -0.461 60.899 61.300 0.100 0.000 1.227 129 I CB 1.502 39.558 38.000 0.093 0.000 1.366 129 I HN 0.421 nan 8.210 nan 0.000 0.466 130 L N 5.520 126.762 121.223 0.031 0.000 2.318 130 L HA 0.460 4.799 4.340 -0.002 0.000 0.277 130 L C 0.644 177.532 176.870 0.029 0.000 1.008 130 L CA -0.514 54.337 54.840 0.019 0.000 0.846 130 L CB 1.729 43.747 42.059 -0.068 0.000 1.220 130 L HN 0.723 nan 8.230 nan 0.000 0.423 131 G N 1.940 110.769 108.800 0.048 0.000 2.519 131 G HA2 0.109 4.068 3.960 -0.002 0.000 0.306 131 G HA3 0.109 4.068 3.960 -0.002 0.000 0.306 131 G C -0.257 174.680 174.900 0.061 0.000 0.965 131 G CA -0.261 44.865 45.100 0.043 0.000 1.291 131 G HN 0.554 nan 8.290 nan 0.000 0.450 132 N N 1.391 120.124 118.700 0.054 0.000 2.495 132 N HA 0.284 5.023 4.740 -0.002 0.000 0.280 132 N C 0.438 175.988 175.510 0.066 0.000 1.168 132 N CA -0.451 52.632 53.050 0.055 0.000 0.978 132 N CB 0.448 38.946 38.487 0.020 0.000 1.191 132 N HN 0.507 nan 8.380 nan 0.000 0.497 133 K N 1.116 121.555 120.400 0.065 0.000 3.224 133 K HA -0.118 4.201 4.320 -0.002 0.000 0.270 133 K C 0.789 177.426 176.600 0.063 0.000 1.165 133 K CA 0.749 57.072 56.287 0.060 0.000 0.801 133 K CB -2.117 30.414 32.500 0.052 0.000 1.286 133 K HN 0.647 nan 8.250 nan 0.000 0.500 134 I N -1.606 119.004 120.570 0.067 0.000 2.676 134 I HA -0.199 3.970 4.170 -0.002 0.000 0.259 134 I C 2.032 178.178 176.117 0.049 0.000 1.194 134 I CA 1.463 62.798 61.300 0.059 0.000 1.473 134 I CB -0.355 37.680 38.000 0.058 0.000 1.096 134 I HN 0.241 nan 8.210 nan 0.000 0.443 135 D N 2.908 123.338 120.400 0.050 0.000 2.219 135 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 135 D C 1.287 177.607 176.300 0.034 0.000 0.970 135 D CA 0.821 54.846 54.000 0.041 0.000 0.851 135 D CB -0.311 40.516 40.800 0.045 0.000 0.943 135 D HN 0.476 nan 8.370 nan 0.000 0.488 136 A N 2.273 125.114 122.820 0.035 0.000 2.455 136 A HA 0.168 4.487 4.320 -0.002 0.000 0.244 136 A C -0.844 176.754 177.584 0.024 0.000 1.099 136 A CA -0.266 51.788 52.037 0.028 0.000 0.786 136 A CB -0.006 19.011 19.000 0.029 0.000 1.051 136 A HN 0.141 nan 8.150 nan 0.000 0.508 137 P HA -0.065 nan 4.420 nan 0.000 0.214 137 P C 0.750 178.058 177.300 0.012 0.000 1.163 137 P CA 1.136 64.244 63.100 0.013 0.000 0.881 137 P CB -0.018 31.687 31.700 0.008 0.000 0.775 138 N N 0.227 118.931 118.700 0.007 0.000 2.551 138 N HA 0.084 4.823 4.740 -0.002 0.000 0.199 138 N C 0.678 176.194 175.510 0.011 0.000 1.277 138 N CA -0.043 53.008 53.050 0.001 0.000 0.870 138 N CB -0.712 37.767 38.487 -0.014 0.000 1.028 138 N HN 0.125 nan 8.380 nan 0.000 0.452 139 A N -0.839 121.997 122.820 0.027 0.000 2.325 139 A HA 0.286 4.605 4.320 -0.002 0.000 0.283 139 A C 0.274 177.896 177.584 0.063 0.000 1.211 139 A CA 0.150 52.217 52.037 0.050 0.000 0.850 139 A CB 0.096 19.125 19.000 0.049 0.000 1.122 139 A HN 0.101 nan 8.150 nan 0.000 0.515 140 V N -2.083 117.885 119.914 0.092 0.000 3.112 140 V HA 0.581 4.700 4.120 -0.002 0.000 0.310 140 V C -0.006 176.137 176.094 0.083 0.000 1.364 140 V CA -0.032 62.334 62.300 0.110 0.000 1.058 140 V CB 2.046 33.998 31.823 0.214 0.000 1.079 140 V HN 1.366 nan 8.190 nan 0.000 0.463 141 S N -1.204 114.541 115.700 0.074 0.000 2.578 141 S HA 0.465 4.934 4.470 -0.002 0.000 0.301 141 S C 0.675 175.288 174.600 0.022 0.000 1.091 141 S CA -0.027 58.196 58.200 0.039 0.000 1.032 141 S CB 1.879 65.095 63.200 0.027 0.000 1.064 141 S HN 0.846 nan 8.310 nan 0.000 0.508 142 E N 1.515 121.711 120.200 -0.006 0.000 2.070 142 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 142 E C 2.102 178.677 176.600 -0.041 0.000 1.004 142 E CA 1.582 57.960 56.400 -0.037 0.000 0.805 142 E CB -0.585 29.079 29.700 -0.061 0.000 0.744 142 E HN 0.827 nan 8.360 nan 0.000 0.451 143 A N 1.294 124.097 122.820 -0.028 0.000 1.859 143 A HA -0.328 3.991 4.320 -0.002 0.000 0.218 143 A C 1.972 179.548 177.584 -0.012 0.000 1.209 143 A CA 2.229 54.252 52.037 -0.023 0.000 0.639 143 A CB -0.958 18.036 19.000 -0.011 0.000 0.835 143 A HN 0.439 nan 8.150 nan 0.000 0.450 144 E N -0.871 119.340 120.200 0.018 0.000 2.065 144 E HA -0.263 4.086 4.350 -0.002 0.000 0.201 144 E C 1.975 178.587 176.600 0.020 0.000 1.016 144 E CA 1.403 57.836 56.400 0.055 0.000 0.818 144 E CB -0.437 29.333 29.700 0.116 0.000 0.749 144 E HN 0.465 nan 8.360 nan 0.000 0.453 145 L N 1.551 122.750 121.223 -0.040 0.000 1.944 145 L HA -0.263 4.076 4.340 -0.002 0.000 0.218 145 L C 2.261 179.008 176.870 -0.204 0.000 1.075 145 L CA 1.933 56.629 54.840 -0.240 0.000 0.767 145 L CB -0.532 41.405 42.059 -0.204 0.000 0.890 145 L HN -0.012 nan 8.230 nan 0.000 0.434 146 R N -0.771 119.654 120.500 -0.124 0.000 2.159 146 R HA -0.258 4.081 4.340 -0.002 0.000 0.249 146 R C 2.178 178.432 176.300 -0.077 0.000 1.136 146 R CA 2.221 58.264 56.100 -0.096 0.000 0.951 146 R CB -0.976 29.277 30.300 -0.077 0.000 0.876 146 R HN 0.498 nan 8.270 nan 0.000 0.440 147 S N 0.374 116.043 115.700 -0.051 0.000 2.370 147 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 147 S C 2.062 176.653 174.600 -0.015 0.000 1.033 147 S CA 1.278 59.464 58.200 -0.023 0.000 1.011 147 S CB -0.263 62.938 63.200 0.001 0.000 0.852 147 S HN 0.550 nan 8.310 nan 0.000 0.457 148 A N 0.670 123.474 122.820 -0.026 0.000 2.121 148 A HA 0.132 4.451 4.320 -0.002 0.000 0.218 148 A C 1.765 179.326 177.584 -0.038 0.000 1.154 148 A CA 0.899 52.941 52.037 0.008 0.000 0.679 148 A CB -0.418 18.618 19.000 0.060 0.000 0.795 148 A HN 0.498 nan 8.150 nan 0.000 0.458 149 L N -1.812 119.356 121.223 -0.091 0.000 2.766 149 L HA 0.301 4.640 4.340 -0.002 0.000 0.242 149 L C 1.354 178.212 176.870 -0.020 0.000 1.136 149 L CA 0.326 55.127 54.840 -0.065 0.000 0.933 149 L CB 0.024 42.019 42.059 -0.107 0.000 1.241 149 L HN 0.458 nan 8.230 nan 0.000 0.522 150 G N 1.510 110.295 108.800 -0.024 0.000 2.246 150 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 150 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 150 G C 0.246 175.125 174.900 -0.035 0.000 1.055 150 G CA 0.138 45.225 45.100 -0.021 0.000 0.851 150 G HN 0.338 nan 8.290 nan 0.000 0.500 151 L N -0.261 120.936 121.223 -0.043 0.000 3.154 151 L HA 0.368 4.707 4.340 -0.002 0.000 0.266 151 L C 2.133 178.962 176.870 -0.068 0.000 1.300 151 L CA -0.475 54.333 54.840 -0.053 0.000 1.028 151 L CB 0.172 42.210 42.059 -0.035 0.000 1.412 151 L HN 0.249 nan 8.230 nan 0.000 0.564 152 L N -0.511 120.675 121.223 -0.062 0.000 2.093 152 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 152 L C 0.725 177.556 176.870 -0.065 0.000 1.085 152 L CA 1.058 55.863 54.840 -0.059 0.000 0.755 152 L CB -0.124 41.908 42.059 -0.046 0.000 0.904 152 L HN 0.446 nan 8.230 nan 0.000 0.435 153 N N 0.346 119.004 118.700 -0.070 0.000 2.444 153 N HA 0.280 5.019 4.740 -0.002 0.000 0.262 153 N C -0.409 175.051 175.510 -0.084 0.000 0.974 153 N CA 0.110 53.117 53.050 -0.071 0.000 0.933 153 N CB 1.681 40.128 38.487 -0.066 0.000 1.137 153 N HN 0.090 nan 8.380 nan 0.000 0.498 154 T N -1.999 112.511 114.554 -0.074 0.000 2.864 154 T HA 0.371 4.720 4.350 -0.002 0.000 0.289 154 T C 0.851 175.538 174.700 -0.023 0.000 1.082 154 T CA -0.581 61.479 62.100 -0.067 0.000 1.009 154 T CB 1.869 70.683 68.868 -0.090 0.000 1.234 154 T HN 0.234 nan 8.240 nan 0.000 0.526 155 T N -0.499 114.073 114.554 0.030 0.000 5.978 155 T HA 0.579 4.928 4.350 -0.002 0.000 0.355 155 T C 0.866 175.665 174.700 0.164 0.000 0.861 155 T CA 1.245 63.411 62.100 0.110 0.000 1.159 155 T CB -0.800 68.178 68.868 0.184 0.000 1.192 155 T HN 1.853 nan 8.240 nan 0.000 0.306 161 E N 1.677 121.894 120.200 0.028 0.000 2.799 161 E HA 0.379 4.728 4.350 -0.002 0.000 0.298 161 E C 1.586 178.192 176.600 0.010 0.000 0.805 161 E CA 0.390 56.800 56.400 0.016 0.000 1.265 161 E CB 0.242 29.944 29.700 0.003 0.000 2.052 161 E HN 0.352 nan 8.360 nan 0.000 0.541 162 G N 0.403 109.201 108.800 -0.004 0.000 3.735 162 G HA2 0.132 4.091 3.960 -0.002 0.000 0.283 162 G HA3 0.132 4.091 3.960 -0.002 0.000 0.283 162 G C -0.089 174.797 174.900 -0.024 0.000 1.007 162 G CA -0.190 44.905 45.100 -0.009 0.000 0.821 162 G HN -0.010 nan 8.290 nan 0.000 0.505 163 Q N 0.218 119.999 119.800 -0.032 0.000 2.212 163 Q HA 0.397 4.736 4.340 -0.002 0.000 0.238 163 Q C 0.076 176.032 176.000 -0.073 0.000 0.955 163 Q CA -0.852 54.915 55.803 -0.059 0.000 0.906 163 Q CB 1.611 30.311 28.738 -0.063 0.000 1.215 163 Q HN 0.328 nan 8.270 nan 0.000 0.478 164 R N 1.446 121.883 120.500 -0.104 0.000 2.340 164 R HA 0.278 4.617 4.340 -0.002 0.000 0.300 164 R C -2.474 173.757 176.300 -0.116 0.000 1.069 164 R CA -1.501 54.532 56.100 -0.112 0.000 0.984 164 R CB 0.168 30.390 30.300 -0.129 0.000 1.003 164 R HN 0.228 nan 8.270 nan 0.000 0.459 165 P HA 0.054 nan 4.420 nan 0.000 0.271 165 P C -1.324 176.082 177.300 0.177 0.000 1.233 165 P CA -0.192 62.817 63.100 -0.153 0.000 0.764 165 P CB 1.070 32.212 31.700 -0.930 0.000 0.825 166 V N 3.593 123.652 119.914 0.242 0.000 2.532 166 V HA 0.430 4.549 4.120 -0.002 0.000 0.294 166 V C -0.146 175.989 176.094 0.068 0.000 1.036 166 V CA -0.426 61.999 62.300 0.209 0.000 0.876 166 V CB 1.700 33.539 31.823 0.026 0.000 1.012 166 V HN 0.384 nan 8.190 nan 0.000 0.432 167 E N 3.345 123.467 120.200 -0.130 0.000 2.392 167 E HA 0.811 5.160 4.350 -0.002 0.000 0.269 167 E C -1.620 174.850 176.600 -0.216 0.000 0.924 167 E CA -0.527 55.639 56.400 -0.391 0.000 0.784 167 E CB 2.499 31.549 29.700 -1.083 0.000 1.292 167 E HN 0.331 nan 8.360 nan 0.000 0.447 168 V N 2.603 122.329 119.914 -0.313 0.000 2.555 168 V HA 0.602 4.721 4.120 -0.002 0.000 0.302 168 V C -1.026 174.841 176.094 -0.378 0.000 1.038 168 V CA -0.599 61.599 62.300 -0.171 0.000 0.887 168 V CB 1.070 32.797 31.823 -0.159 0.000 0.991 168 V HN 0.530 nan 8.190 nan 0.000 0.434 169 F N 3.912 123.764 119.950 -0.163 0.000 2.562 169 F HA 0.616 5.142 4.527 -0.001 0.000 0.319 169 F C -0.094 175.671 175.800 -0.058 0.000 1.154 169 F CA -0.938 56.993 58.000 -0.116 0.000 0.931 169 F CB 1.952 40.885 39.000 -0.113 0.000 1.198 169 F HN 0.206 nan 8.300 nan 0.000 0.444 170 M N 3.983 123.633 119.600 0.084 0.000 2.180 170 M HA 0.533 5.012 4.480 -0.002 0.000 0.358 170 M C -0.065 176.300 176.300 0.109 0.000 1.233 170 M CA -0.421 54.922 55.300 0.071 0.000 1.114 170 M CB 0.637 33.253 32.600 0.027 0.000 1.594 170 M HN 0.841 nan 8.290 nan 0.000 0.467 171 C N 0.242 119.612 119.300 0.117 0.000 3.332 171 C HA 0.896 5.355 4.460 -0.002 0.000 0.329 171 C C -0.256 174.820 174.990 0.143 0.000 1.434 171 C CA -1.000 58.109 59.018 0.152 0.000 1.314 171 C CB 1.842 29.727 27.740 0.243 0.000 1.664 171 C HN 0.876 nan 8.230 nan 0.000 0.457 172 S N 0.153 115.963 115.700 0.183 0.000 2.775 172 S HA 0.502 4.971 4.470 -0.002 0.000 0.277 172 S C 0.308 175.041 174.600 0.223 0.000 1.156 172 S CA -0.344 57.947 58.200 0.152 0.000 1.081 172 S CB 1.070 64.335 63.200 0.109 0.000 1.054 172 S HN 1.004 nan 8.310 nan 0.000 0.482 173 V N 5.361 125.360 119.914 0.142 0.000 2.358 173 V HA -0.086 4.033 4.120 -0.002 0.000 0.246 173 V C 2.342 178.499 176.094 0.105 0.000 1.047 173 V CA 1.861 64.202 62.300 0.067 0.000 1.035 173 V CB -0.622 31.148 31.823 -0.090 0.000 0.658 173 V HN 0.760 nan 8.190 nan 0.000 0.452 174 V N -0.267 119.693 119.914 0.078 0.000 2.332 174 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 174 V C 2.418 178.566 176.094 0.090 0.000 1.055 174 V CA 1.988 64.328 62.300 0.067 0.000 1.038 174 V CB -0.529 31.323 31.823 0.048 0.000 0.651 174 V HN 0.438 nan 8.190 nan 0.000 0.450 175 M N -1.050 118.614 119.600 0.107 0.000 2.492 175 M HA 0.118 4.597 4.480 -0.002 0.000 0.262 175 M C 0.783 177.160 176.300 0.128 0.000 1.090 175 M CA 0.466 55.824 55.300 0.098 0.000 1.110 175 M CB -0.992 31.656 32.600 0.079 0.000 1.407 175 M HN 0.341 nan 8.290 nan 0.000 0.470 176 R N 2.288 122.930 120.500 0.238 0.000 2.983 176 R HA -0.191 4.148 4.340 -0.002 0.000 0.272 176 R C -0.737 175.592 176.300 0.048 0.000 0.926 176 R CA 0.615 56.916 56.100 0.335 0.000 0.667 176 R CB -2.566 27.864 30.300 0.216 0.000 1.540 176 R HN 0.767 nan 8.270 nan 0.000 0.467 177 N N -1.666 117.016 118.700 -0.031 0.000 2.928 177 N HA 0.489 5.228 4.740 -0.002 0.000 0.247 177 N C 0.445 175.887 175.510 -0.113 0.000 1.141 177 N CA -0.070 52.872 53.050 -0.181 0.000 0.977 177 N CB 1.735 40.198 38.487 -0.039 0.000 1.663 177 N HN 0.333 nan 8.380 nan 0.000 0.509 178 G N 0.357 109.068 108.800 -0.147 0.000 2.234 178 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.235 178 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.235 178 G C 0.447 175.401 174.900 0.090 0.000 0.997 178 G CA 0.778 45.894 45.100 0.027 0.000 0.623 178 G HN 1.022 nan 8.290 nan 0.000 0.514 179 Y N -0.688 119.678 120.300 0.111 0.000 2.441 179 Y HA 0.598 5.147 4.550 -0.002 0.000 0.288 179 Y C 2.516 178.547 175.900 0.219 0.000 1.118 179 Y CA 0.493 58.677 58.100 0.140 0.000 1.215 179 Y CB -0.634 37.920 38.460 0.157 0.000 1.118 179 Y HN 0.168 nan 8.280 nan 0.000 0.547 180 L N 0.491 121.644 121.223 -0.117 0.000 2.127 180 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 180 L C 2.084 179.021 176.870 0.110 0.000 1.089 180 L CA 1.543 56.410 54.840 0.044 0.000 0.757 180 L CB -0.391 41.599 42.059 -0.115 0.000 0.899 180 L HN 0.267 nan 8.230 nan 0.000 0.434 181 E N 0.430 120.665 120.200 0.058 0.000 2.017 181 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 181 E C 2.299 178.905 176.600 0.009 0.000 0.997 181 E CA 1.476 57.949 56.400 0.121 0.000 0.804 181 E CB -0.577 29.255 29.700 0.220 0.000 0.757 181 E HN 0.401 nan 8.360 nan 0.000 0.448 182 A N 0.284 122.883 122.820 -0.369 0.000 1.927 182 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 182 A C 2.134 179.428 177.584 -0.483 0.000 1.185 182 A CA 1.780 53.070 52.037 -1.246 0.000 0.639 182 A CB -1.039 17.257 19.000 -1.173 0.000 0.820 182 A HN 0.255 nan 8.150 nan 0.000 0.451 183 F N -0.505 119.335 119.950 -0.183 0.000 2.186 183 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 183 F C 2.619 178.447 175.800 0.045 0.000 1.090 183 F CA 1.735 59.691 58.000 -0.073 0.000 1.307 183 F CB -0.420 38.531 39.000 -0.082 0.000 1.019 183 F HN 0.370 nan 8.300 nan 0.000 0.489 184 Q N -0.838 119.108 119.800 0.243 0.000 2.167 184 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 184 Q C 2.102 178.222 176.000 0.199 0.000 0.970 184 Q CA 1.758 57.684 55.803 0.204 0.000 0.855 184 Q CB -0.443 28.399 28.738 0.173 0.000 0.911 184 Q HN 0.599 nan 8.270 nan 0.000 0.438 185 W N 0.109 121.435 121.300 0.043 0.000 2.436 185 W HA -0.126 4.534 4.660 -0.001 0.000 0.284 185 W C 1.508 178.117 176.519 0.151 0.000 1.225 185 W CA 0.708 58.124 57.345 0.119 0.000 1.271 185 W CB -0.055 29.541 29.460 0.227 0.000 1.114 185 W HN 0.263 nan 8.180 nan 0.000 0.559 186 L N 0.608 121.975 121.223 0.240 0.000 2.156 186 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 186 L C 2.362 179.284 176.870 0.086 0.000 1.095 186 L CA 2.037 56.960 54.840 0.139 0.000 0.770 186 L CB -1.044 41.080 42.059 0.109 0.000 0.914 186 L HN -0.152 nan 8.230 nan 0.000 0.439 187 S N -0.556 115.206 115.700 0.104 0.000 2.440 187 S HA -0.231 4.238 4.470 -0.002 0.000 0.238 187 S C 1.695 176.215 174.600 -0.133 0.000 1.010 187 S CA 1.133 59.380 58.200 0.079 0.000 0.972 187 S CB -0.299 62.965 63.200 0.106 0.000 0.774 187 S HN 0.611 nan 8.310 nan 0.000 0.501 188 Q N -0.738 118.844 119.800 -0.362 0.000 2.500 188 Q HA -0.004 4.335 4.340 -0.002 0.000 0.213 188 Q C -0.411 175.006 176.000 -0.971 0.000 0.974 188 Q CA 0.780 56.141 55.803 -0.736 0.000 0.918 188 Q CB 0.020 28.093 28.738 -1.108 0.000 0.980 188 Q HN 0.615 nan 8.270 nan 0.000 0.505 189 Y N 0.000 120.191 120.300 -0.182 0.000 2.660 189 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 189 Y CA 0.000 58.025 58.100 -0.125 0.000 1.940 189 Y CB 0.000 38.360 38.460 -0.167 0.000 1.050 189 Y HN 0.000 nan 8.280 nan 0.000 0.758