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 3gke_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDXXXX XXXXXXXXXX XXXXXXEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.362 177.584 -0.369 0.000 1.274 2 A CA 0.000 51.851 52.037 -0.310 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 3 T N 0.460 114.712 114.554 -0.503 0.000 2.853 3 T HA 0.703 5.055 4.350 0.002 0.000 0.317 3 T C -0.921 173.493 174.700 -0.477 0.000 1.059 3 T CA -0.123 61.771 62.100 -0.344 0.000 0.954 3 T CB -0.546 68.225 68.868 -0.162 0.000 0.994 3 T HN 0.220 nan 8.240 nan 0.000 0.479 4 F N 2.592 122.568 119.950 0.043 0.000 2.618 4 F HA 0.622 5.151 4.527 0.002 0.000 0.332 4 F C -0.074 175.761 175.800 0.057 0.000 1.061 4 F CA -1.419 56.607 58.000 0.044 0.000 0.974 4 F CB 1.684 40.652 39.000 -0.053 0.000 1.310 4 F HN 0.148 nan 8.300 nan 0.000 0.491 5 V N 2.768 122.870 119.914 0.314 0.000 2.320 5 V HA 0.302 4.423 4.120 0.002 0.000 0.265 5 V C 0.818 176.997 176.094 0.142 0.000 1.048 5 V CA -0.327 62.095 62.300 0.203 0.000 0.865 5 V CB 0.560 32.513 31.823 0.217 0.000 1.043 5 V HN 0.693 nan 8.190 nan 0.000 0.474 6 R N 2.239 122.762 120.500 0.039 0.000 2.173 6 R HA 0.096 4.437 4.340 0.002 0.000 0.208 6 R C 0.247 176.340 176.300 -0.346 0.000 1.035 6 R CA 0.279 56.327 56.100 -0.086 0.000 1.004 6 R CB 0.142 30.419 30.300 -0.039 0.000 0.917 6 R HN 0.535 nan 8.270 nan 0.000 0.462 7 N N 1.423 119.935 118.700 -0.313 0.000 3.124 7 N HA 0.246 4.988 4.740 0.002 0.000 0.284 7 N C -1.016 173.923 175.510 -0.951 0.000 1.209 7 N CA 0.181 52.890 53.050 -0.567 0.000 1.149 7 N CB 1.172 39.658 38.487 -0.001 0.000 1.434 7 N HN 0.201 nan 8.380 nan 0.000 0.529 8 A N 0.226 122.037 122.820 -1.682 0.000 2.597 8 A HA 0.440 4.762 4.320 0.002 0.000 0.292 8 A C -1.715 175.300 177.584 -0.949 0.000 1.057 8 A CA -0.918 50.478 52.037 -1.069 0.000 0.674 8 A CB 0.565 19.238 19.000 -0.545 0.000 1.278 8 A HN 0.345 nan 8.150 nan 0.000 0.416 9 W N 0.714 121.899 121.300 -0.192 0.000 2.304 9 W HA 0.565 5.226 4.660 0.002 0.000 0.313 9 W C -0.603 175.945 176.519 0.050 0.000 1.323 9 W CA 0.740 58.154 57.345 0.115 0.000 1.223 9 W CB 0.554 30.042 29.460 0.047 0.000 1.237 9 W HN 0.575 nan 8.180 nan 0.000 0.535 10 Y N 1.406 122.005 120.300 0.498 0.000 2.485 10 Y HA 0.447 4.998 4.550 0.003 0.000 0.345 10 Y C 0.136 176.095 175.900 0.098 0.000 0.998 10 Y CA -1.444 56.830 58.100 0.290 0.000 1.059 10 Y CB 1.123 39.608 38.460 0.042 0.000 1.234 10 Y HN -0.082 nan 8.280 nan 0.000 0.461 11 V N 2.840 122.633 119.914 -0.202 0.000 2.521 11 V HA 0.169 4.291 4.120 0.002 0.000 0.286 11 V C 0.598 176.423 176.094 -0.449 0.000 1.034 11 V CA 0.661 62.539 62.300 -0.703 0.000 1.045 11 V CB 0.674 31.778 31.823 -1.197 0.000 0.974 11 V HN 1.056 nan 8.190 nan 0.000 0.480 12 A N 4.029 126.590 122.820 -0.433 0.000 2.167 12 A HA 0.803 5.124 4.320 0.002 0.000 0.208 12 A C 0.840 178.249 177.584 -0.291 0.000 1.198 12 A CA 0.739 52.626 52.037 -0.250 0.000 0.863 12 A CB 0.297 19.197 19.000 -0.167 0.000 0.904 12 A HN 1.262 nan 8.150 nan 0.000 0.484 13 A N -1.068 121.427 122.820 -0.542 0.000 2.597 13 A HA 0.597 4.918 4.320 0.002 0.000 0.292 13 A C -1.240 176.066 177.584 -0.463 0.000 1.057 13 A CA -0.587 51.243 52.037 -0.345 0.000 0.674 13 A CB 0.182 19.062 19.000 -0.201 0.000 1.278 13 A HN 0.228 nan 8.150 nan 0.000 0.416 14 L N 1.598 122.693 121.223 -0.213 0.000 2.375 14 L HA 0.376 4.717 4.340 0.002 0.000 0.271 14 L C -1.217 175.566 176.870 -0.146 0.000 1.107 14 L CA -1.946 52.783 54.840 -0.185 0.000 0.806 14 L CB 1.222 43.242 42.059 -0.064 0.000 1.146 14 L HN 0.590 nan 8.230 nan 0.000 0.447 15 P HA -0.192 nan 4.420 nan 0.000 0.218 15 P C 0.931 178.187 177.300 -0.073 0.000 1.149 15 P CA 1.190 64.230 63.100 -0.101 0.000 0.817 15 P CB 0.019 31.668 31.700 -0.086 0.000 0.785 16 E N 0.925 121.086 120.200 -0.067 0.000 2.409 16 E HA -0.175 4.177 4.350 0.002 0.000 0.198 16 E C 1.307 177.877 176.600 -0.050 0.000 1.024 16 E CA 0.908 57.279 56.400 -0.050 0.000 0.861 16 E CB -0.706 28.967 29.700 -0.045 0.000 0.788 16 E HN 0.397 nan 8.360 nan 0.000 0.521 17 E N 0.662 120.823 120.200 -0.064 0.000 2.358 17 E HA 0.106 4.457 4.350 0.002 0.000 0.195 17 E C 0.558 177.122 176.600 -0.060 0.000 1.010 17 E CA 0.196 56.553 56.400 -0.073 0.000 0.856 17 E CB 0.210 29.848 29.700 -0.104 0.000 0.795 17 E HN 0.263 nan 8.360 nan 0.000 0.504 18 L N 0.859 122.052 121.223 -0.051 0.000 2.334 18 L HA 0.349 4.690 4.340 0.002 0.000 0.275 18 L C 0.296 177.162 176.870 -0.008 0.000 1.036 18 L CA -0.560 54.263 54.840 -0.029 0.000 0.807 18 L CB 1.563 43.598 42.059 -0.040 0.000 1.231 18 L HN 0.019 nan 8.230 nan 0.000 0.438 19 S N 0.020 115.733 115.700 0.022 0.000 2.800 19 S HA 0.251 4.722 4.470 0.002 0.000 0.293 19 S C 0.173 174.818 174.600 0.075 0.000 1.209 19 S CA -0.858 57.360 58.200 0.031 0.000 0.884 19 S CB 1.312 64.519 63.200 0.013 0.000 1.244 19 S HN 0.614 nan 8.310 nan 0.000 0.540 20 E N 0.400 120.638 120.200 0.062 0.000 2.418 20 E HA 0.027 4.378 4.350 0.002 0.000 0.197 20 E C 0.231 176.858 176.600 0.045 0.000 1.026 20 E CA 0.387 56.836 56.400 0.081 0.000 0.862 20 E CB 0.010 29.738 29.700 0.047 0.000 0.799 20 E HN 0.370 nan 8.360 nan 0.000 0.518 21 K N 2.421 122.839 120.400 0.029 0.000 2.262 21 K HA 0.171 4.493 4.320 0.002 0.000 0.282 21 K C -2.618 173.995 176.600 0.021 0.000 1.066 21 K CA -2.240 54.050 56.287 0.005 0.000 0.901 21 K CB 0.814 33.311 32.500 -0.005 0.000 1.089 21 K HN -0.265 nan 8.250 nan 0.000 0.476 22 P HA -0.047 nan 4.420 nan 0.000 0.269 22 P C -1.125 176.185 177.300 0.017 0.000 1.209 22 P CA -0.423 62.702 63.100 0.041 0.000 0.776 22 P CB 0.485 32.173 31.700 -0.020 0.000 0.876 23 L N 2.662 123.899 121.223 0.025 0.000 2.296 23 L HA 0.661 5.002 4.340 0.002 0.000 0.286 23 L C 0.140 176.996 176.870 -0.022 0.000 1.023 23 L CA -0.147 54.681 54.840 -0.022 0.000 0.812 23 L CB 0.812 42.840 42.059 -0.052 0.000 1.223 23 L HN 0.431 nan 8.230 nan 0.000 0.421 24 G N 4.862 113.641 108.800 -0.035 0.000 2.320 24 G HA2 0.584 4.545 3.960 0.002 0.000 0.300 24 G HA3 0.584 4.545 3.960 0.002 0.000 0.300 24 G C -0.905 173.962 174.900 -0.054 0.000 1.126 24 G CA -0.529 44.551 45.100 -0.034 0.000 0.896 24 G HN 0.789 nan 8.290 nan 0.000 0.436 25 R N 1.264 121.727 120.500 -0.061 0.000 2.626 25 R HA 0.496 4.838 4.340 0.002 0.000 0.274 25 R C -1.114 175.161 176.300 -0.042 0.000 1.031 25 R CA -0.539 55.523 56.100 -0.062 0.000 0.898 25 R CB 1.765 31.969 30.300 -0.160 0.000 1.222 25 R HN 0.451 nan 8.270 nan 0.000 0.455 26 T N 5.390 119.971 114.554 0.045 0.000 2.767 26 T HA 0.462 4.814 4.350 0.002 0.000 0.284 26 T C -0.210 174.523 174.700 0.056 0.000 0.973 26 T CA -0.520 61.588 62.100 0.012 0.000 0.996 26 T CB 0.478 69.359 68.868 0.022 0.000 0.927 26 T HN 0.499 nan 8.240 nan 0.000 0.456 27 I N 0.884 121.382 120.570 -0.120 0.000 2.498 27 I HA 0.558 4.729 4.170 0.002 0.000 0.290 27 I C -0.543 175.303 176.117 -0.451 0.000 1.032 27 I CA -1.424 59.739 61.300 -0.227 0.000 1.073 27 I CB 1.316 39.165 38.000 -0.251 0.000 1.251 27 I HN 0.460 nan 8.210 nan 0.000 0.426 28 L N 5.417 126.195 121.223 -0.742 0.000 3.739 28 L HA -0.246 4.096 4.340 0.002 0.000 0.442 28 L C 0.241 176.736 176.870 -0.626 0.000 1.241 28 L CA 1.052 55.121 54.840 -1.285 0.000 0.819 28 L CB -2.115 39.284 42.059 -1.101 0.000 1.679 28 L HN 0.913 nan 8.230 nan 0.000 0.889 29 D N -1.465 118.750 120.400 -0.308 0.000 2.911 29 D HA -0.172 4.469 4.640 0.002 0.000 0.227 29 D C 0.307 176.572 176.300 -0.058 0.000 1.164 29 D CA 1.654 55.626 54.000 -0.046 0.000 0.782 29 D CB -0.721 40.172 40.800 0.155 0.000 1.094 29 D HN 0.616 nan 8.370 nan 0.000 0.425 30 T N 1.278 115.755 114.554 -0.128 0.000 2.847 30 T HA 0.414 4.765 4.350 0.002 0.000 0.291 30 T C -2.495 172.129 174.700 -0.127 0.000 0.998 30 T CA -1.170 60.869 62.100 -0.103 0.000 0.967 30 T CB 2.912 71.696 68.868 -0.141 0.000 0.954 30 T HN -0.112 nan 8.240 nan 0.000 0.441 31 P HA 0.388 nan 4.420 nan 0.000 0.287 31 P C -0.860 176.395 177.300 -0.077 0.000 1.281 31 P CA -0.457 62.607 63.100 -0.060 0.000 0.781 31 P CB 0.885 32.572 31.700 -0.021 0.000 0.903 32 L N 2.653 123.809 121.223 -0.111 0.000 2.334 32 L HA 0.751 5.093 4.340 0.002 0.000 0.273 32 L C 0.466 177.319 176.870 -0.028 0.000 1.013 32 L CA -1.115 53.658 54.840 -0.112 0.000 0.816 32 L CB 1.951 43.879 42.059 -0.220 0.000 1.278 32 L HN 0.320 nan 8.230 nan 0.000 0.431 33 A N 3.992 126.833 122.820 0.036 0.000 2.273 33 A HA 0.765 5.087 4.320 0.002 0.000 0.315 33 A C -0.839 176.847 177.584 0.171 0.000 1.256 33 A CA -0.390 51.703 52.037 0.093 0.000 0.851 33 A CB 0.504 19.572 19.000 0.113 0.000 1.172 33 A HN 0.629 nan 8.150 nan 0.000 0.508 34 L N 3.817 125.123 121.223 0.138 0.000 2.325 34 L HA 0.713 5.055 4.340 0.002 0.000 0.281 34 L C -0.685 176.300 176.870 0.193 0.000 1.004 34 L CA -0.723 54.173 54.840 0.093 0.000 0.823 34 L CB 1.134 43.184 42.059 -0.015 0.000 1.236 34 L HN 0.862 nan 8.230 nan 0.000 0.415 35 Y N 0.686 120.986 120.300 0.001 0.000 2.638 35 Y HA 0.666 5.218 4.550 0.004 0.000 0.335 35 Y C -1.090 174.815 175.900 0.008 0.000 1.155 35 Y CA -1.482 56.620 58.100 0.002 0.000 1.046 35 Y CB 1.387 39.858 38.460 0.017 0.000 1.303 35 Y HN 0.309 nan 8.280 nan 0.000 0.460 36 R N 2.238 122.794 120.500 0.093 0.000 2.346 36 R HA 0.330 4.672 4.340 0.002 0.000 0.311 36 R C -0.852 175.522 176.300 0.123 0.000 0.983 36 R CA -0.827 55.282 56.100 0.015 0.000 0.880 36 R CB 1.751 32.065 30.300 0.024 0.000 1.100 36 R HN 0.782 nan 8.270 nan 0.000 0.453 37 Q N 2.696 122.524 119.800 0.046 0.000 2.396 37 Q HA 0.088 4.429 4.340 0.002 0.000 0.221 37 Q C -1.498 174.534 176.000 0.052 0.000 1.025 37 Q CA -1.642 54.222 55.803 0.103 0.000 0.946 37 Q CB 0.471 29.247 28.738 0.063 0.000 1.224 37 Q HN 0.286 nan 8.270 nan 0.000 0.539 38 P HA -0.187 nan 4.420 nan 0.000 0.219 38 P C 0.337 177.638 177.300 0.002 0.000 1.146 38 P CA 1.361 64.466 63.100 0.008 0.000 0.808 38 P CB 0.063 31.754 31.700 -0.015 0.000 0.779 39 D N -1.696 118.704 120.400 0.001 0.000 2.349 39 D HA 0.032 4.674 4.640 0.002 0.000 0.224 39 D C 1.451 177.749 176.300 -0.003 0.000 1.029 39 D CA 0.783 54.782 54.000 -0.002 0.000 0.879 39 D CB -0.715 40.085 40.800 -0.000 0.000 0.906 39 D HN 0.251 nan 8.370 nan 0.000 0.528 40 G N -0.543 108.256 108.800 -0.002 0.000 2.232 40 G HA2 -0.256 3.706 3.960 0.002 0.000 0.226 40 G HA3 -0.256 3.706 3.960 0.002 0.000 0.226 40 G C 0.190 175.078 174.900 -0.020 0.000 0.996 40 G CA 0.086 45.181 45.100 -0.008 0.000 0.626 40 G HN 0.364 nan 8.290 nan 0.000 0.509 41 V N 1.993 121.893 119.914 -0.023 0.000 2.555 41 V HA 0.464 4.586 4.120 0.002 0.000 0.286 41 V C 1.138 177.183 176.094 -0.082 0.000 1.044 41 V CA -0.419 61.858 62.300 -0.038 0.000 1.026 41 V CB 1.636 33.444 31.823 -0.024 0.000 0.981 41 V HN 0.279 nan 8.190 nan 0.000 0.480 42 V N 4.792 124.650 119.914 -0.092 0.000 2.583 42 V HA 0.621 4.742 4.120 0.002 0.000 0.287 42 V C 0.577 176.550 176.094 -0.201 0.000 1.051 42 V CA 0.001 62.209 62.300 -0.154 0.000 1.010 42 V CB 1.289 33.053 31.823 -0.099 0.000 0.988 42 V HN 1.042 nan 8.190 nan 0.000 0.478 43 A N 4.037 126.611 122.820 -0.411 0.000 2.380 43 A HA 0.946 5.267 4.320 0.002 0.000 0.315 43 A C -0.272 177.157 177.584 -0.258 0.000 1.101 43 A CA -0.381 51.434 52.037 -0.370 0.000 0.771 43 A CB 1.770 20.411 19.000 -0.597 0.000 1.287 43 A HN 1.370 nan 8.150 nan 0.000 0.436 44 A N 2.125 124.932 122.820 -0.022 0.000 2.457 44 A HA 0.633 4.955 4.320 0.002 0.000 0.283 44 A C -0.866 176.865 177.584 0.244 0.000 1.166 44 A CA -0.248 51.844 52.037 0.092 0.000 0.740 44 A CB 0.197 19.261 19.000 0.108 0.000 1.181 44 A HN 0.738 nan 8.150 nan 0.000 0.446 45 L N 1.866 123.234 121.223 0.241 0.000 2.334 45 L HA 0.511 4.853 4.340 0.002 0.000 0.272 45 L C -0.065 176.970 176.870 0.274 0.000 1.020 45 L CA -1.238 53.758 54.840 0.260 0.000 0.812 45 L CB 1.615 43.777 42.059 0.171 0.000 1.264 45 L HN 0.675 nan 8.230 nan 0.000 0.439 46 L N 1.611 123.037 121.223 0.339 0.000 2.513 46 L HA -0.019 4.323 4.340 0.002 0.000 0.272 46 L C 0.470 177.401 176.870 0.103 0.000 1.187 46 L CA 0.495 55.507 54.840 0.286 0.000 0.895 46 L CB 0.065 42.272 42.059 0.248 0.000 1.147 46 L HN 0.496 nan 8.230 nan 0.000 0.483 47 D N 5.814 126.255 120.400 0.068 0.000 3.008 47 D HA 0.206 4.847 4.640 0.002 0.000 0.242 47 D C -0.644 175.683 176.300 0.044 0.000 1.222 47 D CA 0.359 54.382 54.000 0.037 0.000 0.883 47 D CB -0.572 40.240 40.800 0.019 0.000 1.110 47 D HN 0.438 nan 8.370 nan 0.000 0.455 48 I N 0.882 121.484 120.570 0.053 0.000 2.560 48 I HA 0.092 4.263 4.170 0.002 0.000 0.283 48 I C -0.261 175.936 176.117 0.134 0.000 1.115 48 I CA -0.950 60.416 61.300 0.110 0.000 1.066 48 I CB 1.549 39.594 38.000 0.075 0.000 1.221 48 I HN 0.001 nan 8.210 nan 0.000 0.450 49 C N 8.091 127.496 119.300 0.174 0.000 2.642 49 C HA 0.144 4.606 4.460 0.002 0.000 0.420 49 C C -0.783 174.365 174.990 0.263 0.000 1.349 49 C CA -0.719 58.400 59.018 0.168 0.000 1.821 49 C CB 0.460 28.357 27.740 0.261 0.000 2.637 49 C HN 0.591 nan 8.230 nan 0.000 0.605 50 P HA -0.102 nan 4.420 nan 0.000 0.223 50 P C 1.254 178.660 177.300 0.178 0.000 1.151 50 P CA 1.359 64.610 63.100 0.251 0.000 0.787 50 P CB -0.254 31.586 31.700 0.233 0.000 0.788 51 H N 0.350 119.449 119.070 0.049 0.000 2.265 51 H HA 0.135 4.692 4.556 0.002 0.000 0.305 51 H C 0.880 176.007 175.328 -0.336 0.000 1.054 51 H CA 1.091 57.083 56.048 -0.093 0.000 1.296 51 H CB 0.363 30.109 29.762 -0.028 0.000 1.395 51 H HN -0.096 nan 8.280 nan 0.000 0.502 52 R N -0.869 119.317 120.500 -0.524 0.000 2.616 52 R HA 0.073 4.415 4.340 0.002 0.000 0.427 52 R C -0.828 175.267 176.300 -0.340 0.000 1.030 52 R CA -0.010 55.647 56.100 -0.738 0.000 1.133 52 R CB 0.926 30.869 30.300 -0.596 0.000 1.444 52 R HN 0.283 nan 8.270 nan 0.000 0.578 53 F N -1.351 118.664 119.950 0.107 0.000 2.681 53 F HA -0.230 4.298 4.527 0.002 0.000 0.299 53 F C 0.613 176.473 175.800 0.101 0.000 0.676 53 F CA -0.087 57.966 58.000 0.088 0.000 1.496 53 F CB -2.274 36.760 39.000 0.057 0.000 1.827 53 F HN 0.133 nan 8.300 nan 0.000 0.328 54 A N 1.322 124.315 122.820 0.289 0.000 2.466 54 A HA 0.483 4.804 4.320 0.002 0.000 0.238 54 A C -1.723 175.943 177.584 0.137 0.000 1.074 54 A CA -0.645 51.508 52.037 0.194 0.000 0.774 54 A CB -0.233 18.907 19.000 0.234 0.000 1.015 54 A HN 0.046 nan 8.150 nan 0.000 0.498 55 P HA 0.128 nan 4.420 nan 0.000 0.273 55 P C 0.590 177.916 177.300 0.043 0.000 1.319 55 P CA 0.074 63.201 63.100 0.045 0.000 0.885 55 P CB 0.336 32.043 31.700 0.013 0.000 1.015 56 L N 2.648 123.897 121.223 0.043 0.000 2.187 56 L HA -0.198 4.143 4.340 0.002 0.000 0.213 56 L C 2.411 179.283 176.870 0.003 0.000 1.100 56 L CA 1.925 56.784 54.840 0.032 0.000 0.765 56 L CB -0.939 41.114 42.059 -0.010 0.000 0.904 56 L HN 0.362 nan 8.230 nan 0.000 0.437 57 S N -1.792 113.910 115.700 0.004 0.000 2.507 57 S HA -0.132 4.339 4.470 0.002 0.000 0.235 57 S C 1.202 175.791 174.600 -0.018 0.000 0.988 57 S CA 0.883 59.078 58.200 -0.008 0.000 0.944 57 S CB -0.250 62.951 63.200 0.000 0.000 0.762 57 S HN 0.361 nan 8.310 nan 0.000 0.526 58 D N 1.581 121.974 120.400 -0.012 0.000 2.339 58 D HA 0.301 4.943 4.640 0.002 0.000 0.217 58 D C 0.962 177.253 176.300 -0.014 0.000 1.050 58 D CA 0.231 54.221 54.000 -0.018 0.000 0.856 58 D CB 0.190 40.977 40.800 -0.022 0.000 0.922 58 D HN 0.535 nan 8.370 nan 0.000 0.518 59 G N 0.473 109.266 108.800 -0.013 0.000 2.535 59 G HA2 0.602 4.564 3.960 0.002 0.000 0.303 59 G HA3 0.602 4.564 3.960 0.002 0.000 0.303 59 G C 0.060 174.937 174.900 -0.038 0.000 1.237 59 G CA -0.580 44.515 45.100 -0.008 0.000 0.986 59 G HN 0.182 nan 8.290 nan 0.000 0.494 60 I N -2.595 117.957 120.570 -0.031 0.000 2.846 60 I HA 0.585 4.756 4.170 0.002 0.000 0.307 60 I C -0.447 175.638 176.117 -0.053 0.000 1.053 60 I CA -1.295 59.979 61.300 -0.044 0.000 1.050 60 I CB 2.067 40.054 38.000 -0.022 0.000 1.239 60 I HN 0.215 nan 8.210 nan 0.000 0.439 61 L N 3.718 124.903 121.223 -0.062 0.000 2.416 61 L HA 0.389 4.731 4.340 0.002 0.000 0.272 61 L C -0.509 176.351 176.870 -0.016 0.000 1.161 61 L CA -0.595 54.219 54.840 -0.043 0.000 0.845 61 L CB 1.212 43.250 42.059 -0.035 0.000 1.119 61 L HN 0.405 nan 8.230 nan 0.000 0.464 62 V N 2.574 122.492 119.914 0.006 0.000 2.407 62 V HA 0.197 4.318 4.120 0.002 0.000 0.291 62 V C 0.138 176.224 176.094 -0.014 0.000 1.018 62 V CA -0.717 61.583 62.300 -0.000 0.000 0.842 62 V CB 1.147 32.977 31.823 0.010 0.000 0.996 62 V HN 0.952 nan 8.190 nan 0.000 0.426 63 N N 3.914 122.578 118.700 -0.060 0.000 2.716 63 N HA -0.237 4.505 4.740 0.002 0.000 0.250 63 N C 1.093 176.408 175.510 -0.325 0.000 1.033 63 N CA 0.628 53.601 53.050 -0.129 0.000 0.727 63 N CB -0.801 37.643 38.487 -0.071 0.000 0.950 63 N HN 1.414 nan 8.380 nan 0.000 0.541 64 G N -1.381 107.292 108.800 -0.211 0.000 2.179 64 G HA2 -0.334 3.628 3.960 0.002 0.000 0.260 64 G HA3 -0.334 3.628 3.960 0.002 0.000 0.260 64 G C -0.247 174.552 174.900 -0.167 0.000 0.977 64 G CA 0.614 45.590 45.100 -0.207 0.000 0.641 64 G HN 0.746 nan 8.290 nan 0.000 0.533 65 H N -0.999 118.110 119.070 0.064 0.000 2.466 65 H HA 0.571 5.128 4.556 0.002 0.000 0.338 65 H C -0.055 175.293 175.328 0.033 0.000 1.091 65 H CA -1.159 54.940 56.048 0.085 0.000 1.207 65 H CB 1.972 31.768 29.762 0.057 0.000 1.466 65 H HN 0.179 nan 8.280 nan 0.000 0.493 66 L N 2.942 124.253 121.223 0.148 0.000 2.410 66 L HA 0.082 4.424 4.340 0.002 0.000 0.273 66 L C -0.020 176.946 176.870 0.159 0.000 1.144 66 L CA 0.270 55.100 54.840 -0.017 0.000 0.863 66 L CB 0.628 42.537 42.059 -0.249 0.000 1.140 66 L HN 0.668 nan 8.230 nan 0.000 0.463 67 Q N 5.173 125.032 119.800 0.099 0.000 2.314 67 Q HA 0.221 4.563 4.340 0.002 0.000 0.259 67 Q C -0.736 175.363 176.000 0.165 0.000 0.951 67 Q CA -0.704 55.178 55.803 0.132 0.000 0.909 67 Q CB 1.219 30.003 28.738 0.076 0.000 1.236 67 Q HN 0.888 nan 8.270 nan 0.000 0.444 68 C N 6.981 126.440 119.300 0.265 0.000 2.596 68 C HA 0.138 4.599 4.460 0.002 0.000 0.414 68 C C -0.962 174.135 174.990 0.178 0.000 1.396 68 C CA -1.202 57.972 59.018 0.259 0.000 1.698 68 C CB 0.160 28.125 27.740 0.375 0.000 2.572 68 C HN 0.758 nan 8.230 nan 0.000 0.604 69 P HA -0.078 nan 4.420 nan 0.000 0.237 69 P C 0.931 178.294 177.300 0.105 0.000 1.178 69 P CA 1.415 64.564 63.100 0.082 0.000 0.766 69 P CB -0.075 31.642 31.700 0.028 0.000 0.876 70 Y N 0.482 120.756 120.300 -0.044 0.000 2.222 70 Y HA -0.041 4.510 4.550 0.002 0.000 0.290 70 Y C 1.331 176.959 175.900 -0.453 0.000 1.123 70 Y CA 0.806 58.748 58.100 -0.264 0.000 1.120 70 Y CB 0.272 38.583 38.460 -0.249 0.000 1.060 70 Y HN 0.034 nan 8.280 nan 0.000 0.508 71 H N -1.518 117.701 119.070 0.248 0.000 2.767 71 H HA 0.314 4.873 4.556 0.003 0.000 0.260 71 H C 0.850 176.322 175.328 0.241 0.000 1.172 71 H CA 0.370 56.528 56.048 0.184 0.000 1.048 71 H CB 1.024 30.790 29.762 0.007 0.000 1.697 71 H HN 0.473 nan 8.280 nan 0.000 0.606 72 G N 0.999 109.946 108.800 0.245 0.000 2.143 72 G HA2 -0.292 3.669 3.960 0.002 0.000 0.249 72 G HA3 -0.292 3.669 3.960 0.002 0.000 0.249 72 G C 0.148 175.098 174.900 0.084 0.000 0.981 72 G CA -0.127 45.062 45.100 0.149 0.000 0.665 72 G HN 0.315 nan 8.290 nan 0.000 0.528 73 L N 0.356 121.629 121.223 0.084 0.000 2.525 73 L HA 0.278 4.619 4.340 0.002 0.000 0.278 73 L C 0.758 177.478 176.870 -0.249 0.000 1.218 73 L CA 0.736 55.500 54.840 -0.128 0.000 0.878 73 L CB 0.320 42.314 42.059 -0.109 0.000 1.127 73 L HN 0.316 nan 8.230 nan 0.000 0.492 74 E N 2.625 122.553 120.200 -0.453 0.000 2.212 74 E HA 0.566 4.917 4.350 0.002 0.000 0.268 74 E C -1.472 174.737 176.600 -0.651 0.000 0.902 74 E CA -0.581 55.629 56.400 -0.316 0.000 0.779 74 E CB 2.074 31.732 29.700 -0.069 0.000 1.172 74 E HN 0.210 nan 8.360 nan 0.000 0.409 75 F N 1.295 121.280 119.950 0.058 0.000 2.551 75 F HA 0.232 4.759 4.527 0.001 0.000 0.316 75 F C 0.303 176.164 175.800 0.102 0.000 1.089 75 F CA -1.084 56.952 58.000 0.060 0.000 0.915 75 F CB 1.358 40.422 39.000 0.107 0.000 1.186 75 F HN 0.403 nan 8.300 nan 0.000 0.456 76 D N 0.307 120.842 120.400 0.225 0.000 2.451 76 D HA 0.314 4.956 4.640 0.002 0.000 0.259 76 D C 1.296 177.787 176.300 0.318 0.000 1.201 76 D CA -0.560 53.612 54.000 0.288 0.000 1.028 76 D CB 0.532 41.428 40.800 0.160 0.000 1.095 76 D HN 0.593 nan 8.370 nan 0.000 0.539 77 G N -1.554 107.405 108.800 0.264 0.000 2.534 77 G HA2 0.016 3.978 3.960 0.002 0.000 0.217 77 G HA3 0.016 3.978 3.960 0.002 0.000 0.217 77 G C 1.255 176.229 174.900 0.124 0.000 1.128 77 G CA 0.338 45.540 45.100 0.171 0.000 0.784 77 G HN 0.623 nan 8.290 nan 0.000 0.542 78 G N -0.602 108.274 108.800 0.127 0.000 2.920 78 G HA2 0.366 4.327 3.960 0.002 0.000 0.208 78 G HA3 0.366 4.327 3.960 0.002 0.000 0.208 78 G C 1.270 176.234 174.900 0.107 0.000 1.159 78 G CA 0.450 45.608 45.100 0.096 0.000 0.784 78 G HN 1.289 nan 8.290 nan 0.000 0.535 79 G N -0.884 108.014 108.800 0.164 0.000 2.176 79 G HA2 -0.291 3.670 3.960 0.002 0.000 0.253 79 G HA3 -0.291 3.670 3.960 0.002 0.000 0.253 79 G C 0.334 175.389 174.900 0.257 0.000 0.979 79 G CA 0.387 45.593 45.100 0.177 0.000 0.641 79 G HN 0.738 nan 8.290 nan 0.000 0.530 80 Q N 0.244 120.165 119.800 0.201 0.000 2.313 80 Q HA 0.412 4.753 4.340 0.002 0.000 0.266 80 Q C 0.854 176.956 176.000 0.170 0.000 0.989 80 Q CA -0.183 55.715 55.803 0.158 0.000 0.890 80 Q CB 0.514 29.296 28.738 0.074 0.000 1.200 80 Q HN 0.557 nan 8.270 nan 0.000 0.396 81 C N 5.337 124.703 119.300 0.111 0.000 2.624 81 C HA 0.217 4.678 4.460 0.002 0.000 0.397 81 C C 1.411 176.293 174.990 -0.180 0.000 1.331 81 C CA -0.086 58.826 59.018 -0.177 0.000 1.716 81 C CB -1.088 26.546 27.740 -0.177 0.000 2.452 81 C HN 0.801 nan 8.230 nan 0.000 0.586 82 V N 2.751 122.508 119.914 -0.261 0.000 3.643 82 V HA 0.369 4.491 4.120 0.002 0.000 0.280 82 V C 0.208 176.233 176.094 -0.115 0.000 1.351 82 V CA 0.580 62.751 62.300 -0.215 0.000 1.073 82 V CB -1.016 30.573 31.823 -0.389 0.000 0.863 82 V HN 0.946 nan 8.190 nan 0.000 0.436 83 H N 1.118 120.025 119.070 -0.272 0.000 3.087 83 H HA 0.618 5.175 4.556 0.002 0.000 0.348 83 H C -1.460 173.735 175.328 -0.221 0.000 1.092 83 H CA -0.403 55.523 56.048 -0.204 0.000 1.285 83 H CB 1.551 31.216 29.762 -0.162 0.000 1.875 83 H HN 0.252 nan 8.280 nan 0.000 0.512 84 N N 5.494 123.798 118.700 -0.659 0.000 2.518 84 N HA 0.308 5.049 4.740 0.002 0.000 0.254 84 N C -2.299 172.757 175.510 -0.758 0.000 0.979 84 N CA -2.475 50.255 53.050 -0.534 0.000 0.930 84 N CB 2.043 40.351 38.487 -0.299 0.000 1.152 84 N HN 0.379 nan 8.380 nan 0.000 0.505 85 P HA -0.026 nan 4.420 nan 0.000 0.230 85 P C -0.564 176.357 177.300 -0.633 0.000 1.158 85 P CA 1.055 63.741 63.100 -0.690 0.000 0.769 85 P CB -0.033 31.254 31.700 -0.689 0.000 0.807 86 H N -0.553 118.397 119.070 -0.200 0.000 2.467 86 H HA 0.427 4.984 4.556 0.002 0.000 0.326 86 H C 1.519 176.769 175.328 -0.130 0.000 1.094 86 H CA 0.174 56.133 56.048 -0.148 0.000 1.253 86 H CB 0.975 30.632 29.762 -0.175 0.000 1.439 86 H HN 0.096 nan 8.280 nan 0.000 0.479 87 G N 3.783 112.588 108.800 0.009 0.000 2.561 87 G HA2 -0.434 3.527 3.960 0.002 0.000 0.289 87 G HA3 -0.434 3.527 3.960 0.002 0.000 0.289 87 G C 1.062 175.937 174.900 -0.040 0.000 1.169 87 G CA 0.636 45.727 45.100 -0.015 0.000 0.980 87 G HN 0.717 nan 8.290 nan 0.000 0.550 88 N N 2.291 120.966 118.700 -0.042 0.000 2.571 88 N HA 0.343 5.085 4.740 0.002 0.000 0.189 88 N C 1.868 177.338 175.510 -0.068 0.000 1.154 88 N CA 1.718 54.740 53.050 -0.046 0.000 0.907 88 N CB -0.373 38.092 38.487 -0.037 0.000 0.977 88 N HN 2.420 nan 8.380 nan 0.000 0.449 89 G N -1.236 107.505 108.800 -0.098 0.000 2.153 89 G HA2 -0.243 3.718 3.960 0.002 0.000 0.252 89 G HA3 -0.243 3.718 3.960 0.002 0.000 0.252 89 G C 0.299 175.120 174.900 -0.132 0.000 0.994 89 G CA 0.311 45.317 45.100 -0.157 0.000 0.698 89 G HN 0.860 nan 8.290 nan 0.000 0.521 90 A N -0.314 122.451 122.820 -0.092 0.000 2.483 90 A HA 0.633 4.954 4.320 0.002 0.000 0.238 90 A C 0.938 178.473 177.584 -0.083 0.000 1.070 90 A CA 0.516 52.510 52.037 -0.072 0.000 0.770 90 A CB 0.211 19.180 19.000 -0.051 0.000 1.008 90 A HN 0.593 nan 8.150 nan 0.000 0.497 91 R N 2.142 122.602 120.500 -0.067 0.000 2.651 91 R HA 0.264 4.605 4.340 0.002 0.000 0.282 91 R C -2.544 173.737 176.300 -0.031 0.000 1.565 91 R CA -1.265 54.797 56.100 -0.063 0.000 1.661 91 R CB 0.584 30.839 30.300 -0.076 0.000 1.189 91 R HN 0.649 nan 8.270 nan 0.000 0.621 92 P HA 0.061 nan 4.420 nan 0.000 0.272 92 P C 0.490 177.798 177.300 0.012 0.000 1.230 92 P CA -0.136 62.962 63.100 -0.005 0.000 0.788 92 P CB 1.009 32.706 31.700 -0.004 0.000 0.949 93 A N 1.619 124.450 122.820 0.018 0.000 2.070 93 A HA -0.151 4.170 4.320 0.002 0.000 0.220 93 A C 2.116 179.729 177.584 0.048 0.000 1.159 93 A CA 1.777 53.833 52.037 0.031 0.000 0.656 93 A CB -1.506 17.509 19.000 0.024 0.000 0.800 93 A HN 0.676 nan 8.150 nan 0.000 0.453 94 S N -0.133 115.594 115.700 0.045 0.000 2.469 94 S HA -0.037 4.435 4.470 0.002 0.000 0.238 94 S C 1.428 176.083 174.600 0.091 0.000 0.998 94 S CA 1.255 59.492 58.200 0.060 0.000 0.957 94 S CB -0.539 62.689 63.200 0.047 0.000 0.764 94 S HN 0.503 nan 8.310 nan 0.000 0.514 95 L N 0.689 121.969 121.223 0.095 0.000 2.592 95 L HA 0.225 4.566 4.340 0.002 0.000 0.227 95 L C 0.067 177.098 176.870 0.269 0.000 1.127 95 L CA -0.251 54.680 54.840 0.151 0.000 0.884 95 L CB -0.536 41.566 42.059 0.072 0.000 1.065 95 L HN 0.206 nan 8.230 nan 0.000 0.457 96 N N 0.406 119.225 118.700 0.198 0.000 2.525 96 N HA 0.151 4.893 4.740 0.002 0.000 0.271 96 N C -0.434 175.182 175.510 0.177 0.000 1.194 96 N CA 0.028 53.216 53.050 0.229 0.000 0.964 96 N CB 2.190 40.756 38.487 0.132 0.000 1.126 96 N HN -0.224 nan 8.380 nan 0.000 0.452 97 V N 1.529 121.514 119.914 0.118 0.000 2.630 97 V HA 0.323 4.444 4.120 0.002 0.000 0.305 97 V C 0.362 176.443 176.094 -0.023 0.000 1.046 97 V CA -1.001 61.274 62.300 -0.041 0.000 0.934 97 V CB 1.379 33.002 31.823 -0.333 0.000 1.003 97 V HN 0.660 nan 8.190 nan 0.000 0.451 98 R N 3.456 123.930 120.500 -0.043 0.000 2.538 98 R HA 0.182 4.523 4.340 0.002 0.000 0.282 98 R C -0.210 176.027 176.300 -0.105 0.000 1.009 98 R CA 0.500 56.528 56.100 -0.122 0.000 1.063 98 R CB 0.373 30.549 30.300 -0.206 0.000 0.945 98 R HN 0.765 nan 8.270 nan 0.000 0.414 99 S N 3.968 119.585 115.700 -0.137 0.000 2.482 99 S HA 0.481 4.952 4.470 0.002 0.000 0.303 99 S C -1.056 173.466 174.600 -0.130 0.000 1.091 99 S CA -0.716 57.468 58.200 -0.027 0.000 1.057 99 S CB 0.562 63.787 63.200 0.041 0.000 1.031 99 S HN 0.443 nan 8.310 nan 0.000 0.485 100 F N 4.025 124.012 119.950 0.062 0.000 2.399 100 F HA 0.443 4.971 4.527 0.002 0.000 0.334 100 F C -1.852 174.018 175.800 0.117 0.000 1.097 100 F CA -2.068 55.985 58.000 0.089 0.000 1.076 100 F CB 0.943 39.996 39.000 0.089 0.000 1.162 100 F HN 0.398 nan 8.300 nan 0.000 0.495 101 P HA 0.060 nan 4.420 nan 0.000 0.263 101 P C -1.004 176.571 177.300 0.458 0.000 1.195 101 P CA 0.165 63.442 63.100 0.295 0.000 0.762 101 P CB 0.844 32.654 31.700 0.183 0.000 0.799 102 V N 5.090 125.231 119.914 0.379 0.000 2.686 102 V HA 0.523 4.644 4.120 0.002 0.000 0.306 102 V C -1.214 175.013 176.094 0.222 0.000 1.065 102 V CA -0.727 61.773 62.300 0.332 0.000 0.894 102 V CB 2.433 34.367 31.823 0.184 0.000 1.004 102 V HN 0.167 nan 8.190 nan 0.000 0.424 103 V N 5.758 125.778 119.914 0.177 0.000 2.577 103 V HA 0.487 4.609 4.120 0.002 0.000 0.303 103 V C -0.224 175.914 176.094 0.074 0.000 1.042 103 V CA -0.606 61.713 62.300 0.031 0.000 0.872 103 V CB 1.817 33.522 31.823 -0.198 0.000 0.998 103 V HN 0.979 nan 8.190 nan 0.000 0.423 104 E N 5.181 125.399 120.200 0.029 0.000 2.152 104 E HA 0.575 4.926 4.350 0.002 0.000 0.285 104 E C -0.339 176.281 176.600 0.033 0.000 1.043 104 E CA -0.457 55.955 56.400 0.020 0.000 0.839 104 E CB 0.781 30.472 29.700 -0.016 0.000 1.069 104 E HN 0.629 nan 8.360 nan 0.000 0.399 105 R N 3.798 124.354 120.500 0.092 0.000 2.566 105 R HA 0.128 4.469 4.340 0.002 0.000 0.271 105 R C -1.181 175.201 176.300 0.137 0.000 1.071 105 R CA -0.392 55.761 56.100 0.089 0.000 0.915 105 R CB 0.970 31.295 30.300 0.042 0.000 1.228 105 R HN 0.543 nan 8.270 nan 0.000 0.449 106 D N 2.840 123.295 120.400 0.092 0.000 2.772 106 D HA -0.235 4.406 4.640 0.002 0.000 0.233 106 D C 0.049 176.374 176.300 0.043 0.000 1.143 106 D CA 1.560 55.624 54.000 0.107 0.000 0.700 106 D CB -1.103 39.828 40.800 0.220 0.000 1.076 106 D HN 1.030 nan 8.370 nan 0.000 0.430 107 A N -1.351 121.468 122.820 -0.002 0.000 2.822 107 A HA -0.185 4.136 4.320 0.002 0.000 0.287 107 A C 0.185 177.684 177.584 -0.141 0.000 1.479 107 A CA 1.424 53.427 52.037 -0.056 0.000 0.779 107 A CB -1.676 17.299 19.000 -0.042 0.000 1.022 107 A HN 0.509 nan 8.150 nan 0.000 0.532 108 L N -0.746 120.368 121.223 -0.183 0.000 2.409 108 L HA 0.634 4.975 4.340 0.002 0.000 0.262 108 L C -0.175 176.468 176.870 -0.379 0.000 0.992 108 L CA -1.140 53.446 54.840 -0.423 0.000 0.817 108 L CB 1.878 43.504 42.059 -0.722 0.000 1.350 108 L HN 0.202 nan 8.230 nan 0.000 0.411 109 I N 1.149 121.436 120.570 -0.472 0.000 2.306 109 I HA 0.201 4.372 4.170 0.002 0.000 0.288 109 I C -0.831 175.093 176.117 -0.322 0.000 1.036 109 I CA -0.349 60.777 61.300 -0.290 0.000 1.221 109 I CB 0.385 38.250 38.000 -0.226 0.000 1.385 109 I HN 0.505 nan 8.210 nan 0.000 0.472 110 W N 6.749 128.008 121.300 -0.068 0.000 2.417 110 W HA 0.569 5.231 4.660 0.003 0.000 0.317 110 W C -0.019 176.679 176.519 0.298 0.000 1.121 110 W CA -0.378 57.008 57.345 0.069 0.000 1.208 110 W CB 1.436 30.869 29.460 -0.045 0.000 1.253 110 W HN 0.176 nan 8.180 nan 0.000 0.533 111 I N 2.760 123.725 120.570 0.658 0.000 2.730 111 I HA 0.236 4.408 4.170 0.002 0.000 0.298 111 I C -1.001 175.438 176.117 0.537 0.000 1.089 111 I CA -1.301 60.329 61.300 0.550 0.000 1.041 111 I CB 2.053 40.173 38.000 0.201 0.000 1.235 111 I HN 0.518 nan 8.210 nan 0.000 0.423 112 W N 8.255 129.607 121.300 0.086 0.000 2.278 112 W HA 0.377 5.038 4.660 0.002 0.000 0.317 112 W C -2.176 174.381 176.519 0.064 0.000 1.030 112 W CA -1.864 55.345 57.345 -0.227 0.000 1.334 112 W CB 1.967 30.962 29.460 -0.775 0.000 1.215 112 W HN 0.311 nan 8.180 nan 0.000 0.405 113 P HA 0.092 nan 4.420 nan 0.000 0.251 113 P C 0.824 178.176 177.300 0.088 0.000 1.223 113 P CA 0.620 63.772 63.100 0.086 0.000 0.796 113 P CB 0.930 32.528 31.700 -0.170 0.000 1.068 114 G N -0.015 108.690 108.800 -0.159 0.000 2.849 114 G HA2 0.119 4.080 3.960 0.002 0.000 0.174 114 G HA3 0.119 4.080 3.960 0.002 0.000 0.174 114 G C -0.802 174.270 174.900 0.286 0.000 1.370 114 G CA -0.172 44.916 45.100 -0.020 0.000 1.040 114 G HN -0.029 nan 8.290 nan 0.000 0.582 115 D N 1.211 121.814 120.400 0.338 0.000 2.389 115 D HA 0.114 4.755 4.640 0.002 0.000 0.263 115 D C -0.983 175.480 176.300 0.272 0.000 1.255 115 D CA -1.694 52.463 54.000 0.262 0.000 0.914 115 D CB 1.499 42.414 40.800 0.193 0.000 1.116 115 D HN -0.028 nan 8.370 nan 0.000 0.502 116 P HA -0.074 nan 4.420 nan 0.000 0.226 116 P C 0.997 178.174 177.300 -0.205 0.000 1.153 116 P CA 0.455 63.503 63.100 -0.087 0.000 0.777 116 P CB 0.187 31.851 31.700 -0.059 0.000 0.794 117 A N 0.244 122.999 122.820 -0.108 0.000 2.076 117 A HA -0.092 4.229 4.320 0.002 0.000 0.220 117 A C 2.157 179.630 177.584 -0.184 0.000 1.160 117 A CA 1.154 53.122 52.037 -0.114 0.000 0.653 117 A CB -1.292 17.678 19.000 -0.050 0.000 0.801 117 A HN 0.214 nan 8.150 nan 0.000 0.455 118 L N -1.135 119.939 121.223 -0.249 0.000 2.640 118 L HA 0.239 4.581 4.340 0.002 0.000 0.230 118 L C 1.141 177.518 176.870 -0.821 0.000 1.123 118 L CA -0.035 54.636 54.840 -0.281 0.000 0.900 118 L CB -0.045 42.036 42.059 0.037 0.000 1.146 118 L HN 0.315 nan 8.230 nan 0.000 0.484 119 A N 0.901 122.928 122.820 -1.321 0.000 2.444 119 A HA 0.145 4.466 4.320 0.002 0.000 0.287 119 A C -0.530 176.679 177.584 -0.626 0.000 1.195 119 A CA 0.031 50.928 52.037 -1.899 0.000 0.858 119 A CB -0.252 17.716 19.000 -1.720 0.000 1.117 119 A HN 0.121 nan 8.150 nan 0.000 0.521 120 D N 4.025 124.246 120.400 -0.298 0.000 2.414 120 D HA 0.413 5.054 4.640 0.002 0.000 0.232 120 D C -1.979 174.477 176.300 0.260 0.000 1.070 120 D CA -2.101 51.913 54.000 0.023 0.000 0.839 120 D CB 1.699 42.490 40.800 -0.015 0.000 1.079 120 D HN 0.146 nan 8.370 nan 0.000 0.521 121 P HA 0.025 nan 4.420 nan 0.000 0.222 121 P C 1.293 178.441 177.300 -0.255 0.000 1.147 121 P CA 0.602 63.599 63.100 -0.172 0.000 0.790 121 P CB 0.303 31.901 31.700 -0.169 0.000 0.780 122 G N 0.051 108.783 108.800 -0.112 0.000 2.509 122 G HA2 -0.113 3.849 3.960 0.002 0.000 0.218 122 G HA3 -0.113 3.849 3.960 0.002 0.000 0.218 122 G C 1.382 176.210 174.900 -0.120 0.000 1.124 122 G CA 0.634 45.663 45.100 -0.118 0.000 0.776 122 G HN 0.355 nan 8.290 nan 0.000 0.547 123 A N -0.083 122.701 122.820 -0.060 0.000 2.275 123 A HA 0.453 4.775 4.320 0.002 0.000 0.212 123 A C 0.937 178.434 177.584 -0.144 0.000 1.201 123 A CA -0.444 51.590 52.037 -0.004 0.000 0.843 123 A CB -0.068 19.044 19.000 0.186 0.000 0.873 123 A HN 0.306 nan 8.150 nan 0.000 0.492 124 I N 1.952 122.226 120.570 -0.493 0.000 2.668 124 I HA 0.057 4.228 4.170 0.002 0.000 0.285 124 I C -2.023 173.741 176.117 -0.589 0.000 1.168 124 I CA -1.472 59.287 61.300 -0.902 0.000 1.424 124 I CB 0.677 37.880 38.000 -1.329 0.000 1.377 124 I HN 0.105 nan 8.210 nan 0.000 0.560 125 P HA -0.061 nan 4.420 nan 0.000 0.267 125 P C -0.698 176.586 177.300 -0.028 0.000 1.200 125 P CA -0.095 62.899 63.100 -0.177 0.000 0.772 125 P CB 0.353 32.115 31.700 0.103 0.000 0.855 126 D N 2.101 122.450 120.400 -0.085 0.000 2.374 126 D HA 0.099 4.740 4.640 0.002 0.000 0.240 126 D C -0.775 175.439 176.300 -0.144 0.000 1.229 126 D CA -0.059 53.896 54.000 -0.075 0.000 0.895 126 D CB -0.589 40.136 40.800 -0.124 0.000 1.046 126 D HN 0.174 nan 8.370 nan 0.000 0.498 127 F N 1.854 121.824 119.950 0.033 0.000 2.963 127 F HA 0.314 4.843 4.527 0.003 0.000 0.321 127 F C 1.946 177.760 175.800 0.025 0.000 1.234 127 F CA -0.673 57.360 58.000 0.055 0.000 1.296 127 F CB 1.040 40.116 39.000 0.127 0.000 0.981 127 F HN 0.510 nan 8.300 nan 0.000 0.507 128 G N -0.074 108.778 108.800 0.086 0.000 2.448 128 G HA2 -0.316 3.645 3.960 0.002 0.000 0.219 128 G HA3 -0.316 3.645 3.960 0.002 0.000 0.219 128 G C 1.796 176.742 174.900 0.075 0.000 1.127 128 G CA 1.175 46.317 45.100 0.071 0.000 0.766 128 G HN 0.647 nan 8.290 nan 0.000 0.552 129 C N 0.027 119.346 119.300 0.031 0.000 2.403 129 C HA 0.072 4.533 4.460 0.002 0.000 0.282 129 C C 2.595 177.602 174.990 0.028 0.000 1.297 129 C CA 0.512 59.514 59.018 -0.026 0.000 1.785 129 C CB -1.156 26.366 27.740 -0.362 0.000 1.963 129 C HN 0.435 nan 8.230 nan 0.000 0.507 130 R N 1.200 121.736 120.500 0.061 0.000 2.237 130 R HA 0.014 4.355 4.340 0.002 0.000 0.219 130 R C 1.708 178.044 176.300 0.061 0.000 1.080 130 R CA 1.621 57.758 56.100 0.061 0.000 0.995 130 R CB -0.115 30.234 30.300 0.082 0.000 0.875 130 R HN 0.741 nan 8.270 nan 0.000 0.462 131 V N -3.231 116.728 119.914 0.075 0.000 3.330 131 V HA 0.187 4.309 4.120 0.002 0.000 0.309 131 V C -0.253 175.886 176.094 0.075 0.000 1.481 131 V CA -0.624 61.712 62.300 0.061 0.000 1.068 131 V CB 0.524 32.373 31.823 0.044 0.000 0.935 131 V HN -0.123 nan 8.190 nan 0.000 0.453 132 D N 3.430 123.903 120.400 0.123 0.000 2.325 132 D HA 0.295 4.936 4.640 0.002 0.000 0.251 132 D C -1.104 175.267 176.300 0.118 0.000 1.196 132 D CA -2.020 52.067 54.000 0.145 0.000 0.866 132 D CB 2.107 43.069 40.800 0.270 0.000 1.101 132 D HN 0.213 nan 8.370 nan 0.000 0.476 133 P HA -0.076 nan 4.420 nan 0.000 0.228 133 P C 0.774 178.058 177.300 -0.026 0.000 1.151 133 P CA 0.437 63.546 63.100 0.016 0.000 0.770 133 P CB 0.174 31.875 31.700 0.001 0.000 0.786 134 A N -1.892 120.886 122.820 -0.070 0.000 2.209 134 A HA -0.024 4.297 4.320 0.002 0.000 0.212 134 A C 0.354 177.714 177.584 -0.374 0.000 1.158 134 A CA 0.633 52.531 52.037 -0.232 0.000 0.742 134 A CB -0.806 18.001 19.000 -0.321 0.000 0.790 134 A HN 0.130 nan 8.150 nan 0.000 0.472 135 Y N -1.365 118.913 120.300 -0.038 0.000 2.446 135 Y HA 0.599 5.150 4.550 0.002 0.000 0.345 135 Y C 0.246 176.102 175.900 -0.073 0.000 0.984 135 Y CA -1.395 56.666 58.100 -0.064 0.000 1.058 135 Y CB 1.186 39.632 38.460 -0.024 0.000 1.220 135 Y HN 0.108 nan 8.280 nan 0.000 0.455 136 R N 1.295 121.825 120.500 0.050 0.000 2.221 136 R HA 0.474 4.815 4.340 0.002 0.000 0.327 136 R C -1.275 175.023 176.300 -0.004 0.000 1.033 136 R CA -0.168 55.926 56.100 -0.009 0.000 0.887 136 R CB 0.240 30.492 30.300 -0.080 0.000 1.057 136 R HN 0.658 nan 8.270 nan 0.000 0.455 137 T N 5.020 119.578 114.554 0.005 0.000 2.792 137 T HA 0.552 4.903 4.350 0.002 0.000 0.280 137 T C -0.791 173.898 174.700 -0.019 0.000 0.990 137 T CA -0.467 61.630 62.100 -0.005 0.000 0.960 137 T CB 1.056 69.929 68.868 0.008 0.000 0.939 137 T HN 0.504 nan 8.240 nan 0.000 0.439 138 V N 0.443 120.343 119.914 -0.024 0.000 3.160 138 V HA 1.121 5.242 4.120 0.002 0.000 0.310 138 V C -0.034 176.024 176.094 -0.060 0.000 1.181 138 V CA -0.391 61.890 62.300 -0.031 0.000 1.047 138 V CB 1.667 33.487 31.823 -0.004 0.000 1.068 138 V HN 1.123 nan 8.190 nan 0.000 0.441 139 G N -0.778 107.946 108.800 -0.127 0.000 2.392 139 G HA2 0.816 4.777 3.960 0.002 0.000 0.260 139 G HA3 0.816 4.777 3.960 0.002 0.000 0.260 139 G C -0.303 174.247 174.900 -0.583 0.000 1.226 139 G CA 0.234 45.109 45.100 -0.374 0.000 0.913 139 G HN 2.234 nan 8.290 nan 0.000 0.483 140 G N -2.022 106.090 108.800 -1.146 0.000 2.427 140 G HA2 0.627 4.589 3.960 0.002 0.000 0.306 140 G HA3 0.627 4.589 3.960 0.002 0.000 0.306 140 G C -2.312 172.302 174.900 -0.476 0.000 1.280 140 G CA 0.123 44.785 45.100 -0.730 0.000 0.837 140 G HN 1.752 nan 8.290 nan 0.000 0.482 141 Y N -0.056 120.180 120.300 -0.107 0.000 2.477 141 Y HA 0.719 5.270 4.550 0.002 0.000 0.347 141 Y C 0.044 175.886 175.900 -0.096 0.000 0.981 141 Y CA -0.005 58.054 58.100 -0.068 0.000 1.033 141 Y CB 2.114 40.498 38.460 -0.125 0.000 1.245 141 Y HN 1.090 nan 8.280 nan 0.000 0.455 142 G N 3.654 111.711 108.800 -1.239 0.000 2.672 142 G HA2 0.330 4.291 3.960 0.002 0.000 0.292 142 G HA3 0.330 4.291 3.960 0.002 0.000 0.292 142 G C -2.372 171.660 174.900 -1.448 0.000 1.375 142 G CA -0.787 43.276 45.100 -1.728 0.000 0.890 142 G HN 0.807 nan 8.290 nan 0.000 0.476 143 H N -0.345 118.152 119.070 -0.955 0.000 2.524 143 H HA 0.704 5.262 4.556 0.003 0.000 0.353 143 H C -1.407 173.788 175.328 -0.222 0.000 1.136 143 H CA -0.489 55.315 56.048 -0.406 0.000 1.193 143 H CB 2.196 31.872 29.762 -0.142 0.000 1.558 143 H HN 0.294 nan 8.280 nan 0.000 0.515 144 V N 3.949 123.528 119.914 -0.559 0.000 2.760 144 V HA 0.073 4.194 4.120 0.002 0.000 0.309 144 V C -0.307 175.582 176.094 -0.342 0.000 1.077 144 V CA -0.970 61.188 62.300 -0.236 0.000 0.910 144 V CB 2.030 33.872 31.823 0.033 0.000 1.008 144 V HN 0.769 nan 8.190 nan 0.000 0.424 145 D N 3.141 123.473 120.400 -0.113 0.000 2.994 145 D HA 0.287 4.928 4.640 0.002 0.000 0.240 145 D C -0.002 176.287 176.300 -0.017 0.000 1.195 145 D CA 0.303 54.276 54.000 -0.045 0.000 0.957 145 D CB 0.323 41.147 40.800 0.041 0.000 1.105 145 D HN 0.770 nan 8.370 nan 0.000 0.477 146 C N -0.968 118.314 119.300 -0.030 0.000 3.171 146 C HA 0.496 4.957 4.460 0.002 0.000 0.308 146 C C 0.253 175.261 174.990 0.030 0.000 1.334 146 C CA -1.322 57.701 59.018 0.008 0.000 1.473 146 C CB 1.600 29.351 27.740 0.017 0.000 1.866 146 C HN 0.269 nan 8.230 nan 0.000 0.465 147 N N 0.834 119.563 118.700 0.049 0.000 2.412 147 N HA -0.042 4.699 4.740 0.002 0.000 0.258 147 N C 0.964 176.534 175.510 0.099 0.000 1.236 147 N CA 0.614 53.723 53.050 0.098 0.000 0.882 147 N CB 0.474 38.985 38.487 0.039 0.000 1.066 147 N HN 0.984 nan 8.380 nan 0.000 0.465 148 Y N 3.437 123.770 120.300 0.055 0.000 2.315 148 Y HA -0.134 4.417 4.550 0.002 0.000 0.288 148 Y C 1.696 177.633 175.900 0.062 0.000 1.154 148 Y CA 1.099 59.234 58.100 0.060 0.000 1.229 148 Y CB -0.114 38.409 38.460 0.105 0.000 0.980 148 Y HN 0.461 nan 8.280 nan 0.000 0.540 149 K N 0.947 120.930 120.400 -0.694 0.000 2.211 149 K HA -0.105 4.217 4.320 0.002 0.000 0.204 149 K C 1.905 178.368 176.600 -0.227 0.000 1.047 149 K CA 1.678 57.626 56.287 -0.566 0.000 0.935 149 K CB -0.244 31.953 32.500 -0.504 0.000 0.728 149 K HN 0.441 nan 8.250 nan 0.000 0.452 150 L N 0.532 121.673 121.223 -0.136 0.000 2.093 150 L HA -0.155 4.186 4.340 0.002 0.000 0.208 150 L C 2.160 179.003 176.870 -0.044 0.000 1.085 150 L CA 1.011 55.809 54.840 -0.070 0.000 0.755 150 L CB -0.377 41.661 42.059 -0.035 0.000 0.904 150 L HN 0.180 nan 8.230 nan 0.000 0.435 151 L N -1.212 119.997 121.223 -0.024 0.000 2.179 151 L HA -0.101 4.240 4.340 0.002 0.000 0.208 151 L C 2.493 179.346 176.870 -0.028 0.000 1.096 151 L CA 0.319 55.153 54.840 -0.010 0.000 0.779 151 L CB -0.378 41.682 42.059 0.003 0.000 0.922 151 L HN 0.039 nan 8.230 nan 0.000 0.443 152 V N -0.064 119.839 119.914 -0.018 0.000 2.295 152 V HA -0.296 3.825 4.120 0.002 0.000 0.246 152 V C 2.140 178.211 176.094 -0.039 0.000 1.049 152 V CA 1.921 64.228 62.300 0.011 0.000 1.024 152 V CB -0.518 31.326 31.823 0.035 0.000 0.648 152 V HN 0.421 nan 8.190 nan 0.000 0.447 153 D N 0.037 120.393 120.400 -0.073 0.000 2.116 153 D HA -0.210 4.431 4.640 0.002 0.000 0.193 153 D C 2.105 178.373 176.300 -0.052 0.000 0.998 153 D CA 1.678 55.633 54.000 -0.076 0.000 0.836 153 D CB -0.574 40.180 40.800 -0.077 0.000 0.951 153 D HN 0.551 nan 8.370 nan 0.000 0.449 154 N N 0.402 119.078 118.700 -0.040 0.000 2.120 154 N HA -0.128 4.614 4.740 0.002 0.000 0.188 154 N C 2.090 177.579 175.510 -0.035 0.000 1.024 154 N CA 0.555 53.586 53.050 -0.033 0.000 0.852 154 N CB -0.092 38.382 38.487 -0.023 0.000 1.003 154 N HN 0.133 nan 8.380 nan 0.000 0.424 155 L N 0.462 121.667 121.223 -0.030 0.000 2.083 155 L HA -0.101 4.240 4.340 0.002 0.000 0.209 155 L C 2.289 179.152 176.870 -0.012 0.000 1.083 155 L CA 0.855 55.675 54.840 -0.034 0.000 0.752 155 L CB -0.168 41.887 42.059 -0.008 0.000 0.899 155 L HN 0.271 nan 8.230 nan 0.000 0.433 156 M N -1.089 118.504 119.600 -0.011 0.000 2.558 156 M HA 0.043 4.524 4.480 0.002 0.000 0.255 156 M C 0.617 176.904 176.300 -0.022 0.000 1.113 156 M CA 0.398 55.691 55.300 -0.012 0.000 1.097 156 M CB -1.094 31.471 32.600 -0.059 0.000 1.426 156 M HN 0.130 nan 8.290 nan 0.000 0.488 179 R N 1.529 122.044 120.500 0.025 0.000 2.490 179 R HA 0.377 4.718 4.340 0.002 0.000 0.278 179 R C -0.276 176.044 176.300 0.033 0.000 1.069 179 R CA 0.306 56.425 56.100 0.032 0.000 1.080 179 R CB 0.786 31.098 30.300 0.021 0.000 1.030 179 R HN 0.399 nan 8.270 nan 0.000 0.491 180 E N 0.709 120.932 120.200 0.040 0.000 2.366 180 E HA 0.349 4.700 4.350 0.002 0.000 0.278 180 E C -1.531 175.089 176.600 0.033 0.000 0.923 180 E CA -0.927 55.493 56.400 0.033 0.000 0.761 180 E CB 2.256 31.977 29.700 0.036 0.000 1.231 180 E HN 0.090 nan 8.360 nan 0.000 0.443 181 V N 2.932 122.861 119.914 0.025 0.000 2.409 181 V HA 0.421 4.543 4.120 0.002 0.000 0.291 181 V C -0.469 175.640 176.094 0.026 0.000 1.020 181 V CA -0.575 61.740 62.300 0.025 0.000 0.848 181 V CB 0.977 32.807 31.823 0.012 0.000 0.990 181 V HN 0.596 nan 8.190 nan 0.000 0.430 182 I N 5.282 125.873 120.570 0.035 0.000 2.355 182 I HA 0.454 4.626 4.170 0.002 0.000 0.288 182 I C -0.563 175.584 176.117 0.051 0.000 0.999 182 I CA -0.698 60.624 61.300 0.036 0.000 1.163 182 I CB 1.875 39.894 38.000 0.032 0.000 1.316 182 I HN 0.277 nan 8.210 nan 0.000 0.454 183 V N 5.908 125.849 119.914 0.046 0.000 2.357 183 V HA 0.717 4.838 4.120 0.002 0.000 0.284 183 V C 0.558 176.693 176.094 0.067 0.000 1.018 183 V CA -0.259 62.077 62.300 0.061 0.000 0.841 183 V CB 1.114 32.960 31.823 0.039 0.000 0.991 183 V HN 0.929 nan 8.190 nan 0.000 0.437 184 G N 2.410 111.268 108.800 0.096 0.000 3.251 184 G HA2 0.431 4.393 3.960 0.002 0.000 0.248 184 G HA3 0.431 4.393 3.960 0.002 0.000 0.248 184 G C -1.284 173.683 174.900 0.112 0.000 1.320 184 G CA -0.404 44.746 45.100 0.084 0.000 0.982 184 G HN 0.491 nan 8.290 nan 0.000 0.575 185 D N -0.046 120.407 120.400 0.087 0.000 2.411 185 D HA 0.434 5.076 4.640 0.002 0.000 0.225 185 D C 1.280 177.638 176.300 0.096 0.000 1.156 185 D CA 0.914 54.970 54.000 0.093 0.000 0.874 185 D CB 0.180 41.017 40.800 0.062 0.000 1.034 185 D HN 1.014 nan 8.370 nan 0.000 0.502 186 G N 3.649 112.547 108.800 0.162 0.000 2.155 186 G HA2 -0.288 3.674 3.960 0.002 0.000 0.257 186 G HA3 -0.288 3.674 3.960 0.002 0.000 0.257 186 G C 0.344 175.217 174.900 -0.045 0.000 0.983 186 G CA 0.601 45.752 45.100 0.086 0.000 0.676 186 G HN 0.558 nan 8.290 nan 0.000 0.528 187 E N -0.775 119.513 120.200 0.146 0.000 2.308 187 E HA 0.717 5.069 4.350 0.002 0.000 0.275 187 E C -0.827 175.970 176.600 0.328 0.000 0.890 187 E CA -0.992 55.501 56.400 0.155 0.000 0.754 187 E CB 1.536 31.260 29.700 0.040 0.000 1.207 187 E HN 0.230 nan 8.360 nan 0.000 0.426 188 I N 2.930 123.769 120.570 0.447 0.000 2.619 188 I HA 0.269 4.440 4.170 0.002 0.000 0.292 188 I C -0.811 175.435 176.117 0.215 0.000 1.100 188 I CA -0.607 60.869 61.300 0.294 0.000 1.043 188 I CB 2.258 40.405 38.000 0.245 0.000 1.239 188 I HN 0.454 nan 8.210 nan 0.000 0.420 189 Q N 4.119 123.993 119.800 0.123 0.000 2.340 189 Q HA 0.745 5.086 4.340 0.002 0.000 0.268 189 Q C -0.946 175.098 176.000 0.074 0.000 1.031 189 Q CA -0.823 55.035 55.803 0.093 0.000 0.804 189 Q CB 2.834 31.604 28.738 0.054 0.000 1.286 189 Q HN 0.731 nan 8.270 nan 0.000 0.448 190 A N 4.307 127.174 122.820 0.078 0.000 2.267 190 A HA 0.585 4.906 4.320 0.002 0.000 0.315 190 A C -0.817 176.815 177.584 0.080 0.000 1.297 190 A CA -0.540 51.536 52.037 0.065 0.000 0.865 190 A CB 0.289 19.322 19.000 0.055 0.000 1.165 190 A HN 0.678 nan 8.150 nan 0.000 0.513 191 L N 2.530 123.799 121.223 0.077 0.000 2.325 191 L HA 0.704 5.045 4.340 0.002 0.000 0.278 191 L C -0.060 176.877 176.870 0.111 0.000 1.023 191 L CA -0.318 54.586 54.840 0.107 0.000 0.811 191 L CB 1.745 43.862 42.059 0.096 0.000 1.249 191 L HN 0.777 nan 8.230 nan 0.000 0.431 192 M N 3.949 123.639 119.600 0.150 0.000 2.267 192 M HA 0.384 4.865 4.480 0.002 0.000 0.289 192 M C -1.528 174.858 176.300 0.143 0.000 1.043 192 M CA -0.531 54.838 55.300 0.115 0.000 0.928 192 M CB 2.389 35.037 32.600 0.080 0.000 1.613 192 M HN 0.566 nan 8.290 nan 0.000 0.450 193 K N 5.046 125.483 120.400 0.063 0.000 2.270 193 K HA 0.643 4.964 4.320 0.002 0.000 0.255 193 K C -1.706 174.804 176.600 -0.149 0.000 0.936 193 K CA -0.592 55.635 56.287 -0.099 0.000 0.809 193 K CB 1.369 33.819 32.500 -0.082 0.000 1.131 193 K HN 0.735 nan 8.250 nan 0.000 0.427 194 I N 5.944 126.367 120.570 -0.246 0.000 2.460 194 I HA 0.274 4.445 4.170 0.002 0.000 0.277 194 I C -2.335 173.641 176.117 -0.236 0.000 1.057 194 I CA -2.346 58.844 61.300 -0.183 0.000 1.179 194 I CB 1.262 39.184 38.000 -0.130 0.000 1.329 194 I HN 0.391 nan 8.210 nan 0.000 0.478 195 P HA 0.110 nan 4.420 nan 0.000 0.267 195 P C 1.010 178.238 177.300 -0.120 0.000 1.200 195 P CA 0.195 63.196 63.100 -0.165 0.000 0.772 195 P CB 0.646 32.283 31.700 -0.106 0.000 0.855 196 G N 1.619 110.356 108.800 -0.106 0.000 2.379 196 G HA2 -0.196 3.766 3.960 0.002 0.000 0.297 196 G HA3 -0.196 3.766 3.960 0.002 0.000 0.297 196 G C 0.736 175.588 174.900 -0.080 0.000 1.004 196 G CA 0.236 45.290 45.100 -0.077 0.000 0.921 196 G HN 0.851 nan 8.290 nan 0.000 0.511 197 G N -1.528 107.206 108.800 -0.109 0.000 2.494 197 G HA2 0.611 4.572 3.960 0.002 0.000 0.270 197 G HA3 0.611 4.572 3.960 0.002 0.000 0.270 197 G C -0.120 174.736 174.900 -0.073 0.000 1.423 197 G CA 0.458 45.500 45.100 -0.096 0.000 1.055 197 G HN 0.687 nan 8.290 nan 0.000 0.536 198 T N 1.961 116.478 114.554 -0.062 0.000 2.937 198 T HA 0.475 4.826 4.350 0.002 0.000 0.297 198 T C -2.570 172.108 174.700 -0.036 0.000 0.991 198 T CA -0.475 61.600 62.100 -0.043 0.000 0.990 198 T CB 1.892 70.740 68.868 -0.034 0.000 0.991 198 T HN 0.407 nan 8.240 nan 0.000 0.440 199 P HA 0.101 nan 4.420 nan 0.000 0.262 199 P C 0.351 177.638 177.300 -0.022 0.000 1.182 199 P CA -0.159 62.926 63.100 -0.026 0.000 0.761 199 P CB 0.292 31.977 31.700 -0.024 0.000 0.795 200 S N 1.927 117.615 115.700 -0.020 0.000 2.549 200 S HA -0.031 4.440 4.470 0.002 0.000 0.278 200 S C 1.459 176.054 174.600 -0.009 0.000 1.344 200 S CA -0.323 57.871 58.200 -0.009 0.000 1.025 200 S CB 0.064 63.266 63.200 0.002 0.000 0.851 200 S HN 0.217 nan 8.310 nan 0.000 0.530 201 V N 2.606 122.522 119.914 0.003 0.000 2.332 201 V HA -0.160 3.961 4.120 0.002 0.000 0.248 201 V C 2.395 178.502 176.094 0.021 0.000 1.055 201 V CA 2.005 64.308 62.300 0.006 0.000 1.038 201 V CB -1.205 30.625 31.823 0.012 0.000 0.651 201 V HN 0.853 nan 8.190 nan 0.000 0.450 202 L N -0.665 120.585 121.223 0.045 0.000 2.046 202 L HA -0.137 4.204 4.340 0.002 0.000 0.208 202 L C 2.169 179.082 176.870 0.071 0.000 1.077 202 L CA 2.136 57.037 54.840 0.101 0.000 0.747 202 L CB -0.353 41.799 42.059 0.154 0.000 0.896 202 L HN 0.249 nan 8.230 nan 0.000 0.432 203 M N -2.080 117.484 119.600 -0.060 0.000 2.492 203 M HA 0.121 4.602 4.480 0.002 0.000 0.255 203 M C 2.139 178.450 176.300 0.017 0.000 1.139 203 M CA 0.690 55.898 55.300 -0.154 0.000 1.096 203 M CB -0.202 32.197 32.600 -0.334 0.000 1.360 203 M HN 0.321 nan 8.290 nan 0.000 0.480 204 A N 2.348 125.157 122.820 -0.019 0.000 1.958 204 A HA -0.249 4.072 4.320 0.002 0.000 0.221 204 A C 2.097 179.647 177.584 -0.057 0.000 1.178 204 A CA 2.371 54.389 52.037 -0.031 0.000 0.642 204 A CB -0.741 18.237 19.000 -0.037 0.000 0.816 204 A HN 0.659 nan 8.150 nan 0.000 0.453 205 K N -1.998 118.314 120.400 -0.147 0.000 2.459 205 K HA 0.137 4.459 4.320 0.002 0.000 0.193 205 K C 0.776 177.158 176.600 -0.364 0.000 1.030 205 K CA 0.777 56.894 56.287 -0.285 0.000 1.026 205 K CB -0.258 32.004 32.500 -0.396 0.000 0.809 205 K HN 0.379 nan 8.250 nan 0.000 0.504 206 F N 1.444 121.359 119.950 -0.059 0.000 2.765 206 F HA 0.271 4.799 4.527 0.002 0.000 0.302 206 F C 0.801 176.586 175.800 -0.025 0.000 1.111 206 F CA -0.547 57.431 58.000 -0.037 0.000 1.359 206 F CB 0.167 39.127 39.000 -0.066 0.000 1.097 206 F HN -0.135 nan 8.300 nan 0.000 0.577 214 V N -2.368 117.525 119.914 -0.035 0.000 2.815 214 V HA 0.811 4.933 4.120 0.002 0.000 0.314 214 V C -0.601 175.422 176.094 -0.118 0.000 1.064 214 V CA -0.530 61.741 62.300 -0.049 0.000 0.952 214 V CB 2.896 34.696 31.823 -0.038 0.000 1.020 214 V HN 0.080 nan 8.190 nan 0.000 0.439 215 D N 1.998 122.283 120.400 -0.192 0.000 2.193 215 D HA 0.764 5.405 4.640 0.002 0.000 0.249 215 D C -0.088 175.870 176.300 -0.569 0.000 1.034 215 D CA 0.162 53.896 54.000 -0.443 0.000 0.902 215 D CB 2.016 42.425 40.800 -0.651 0.000 1.182 215 D HN 1.107 nan 8.370 nan 0.000 0.436 216 A N 1.811 124.277 122.820 -0.589 0.000 2.380 216 A HA 0.710 5.032 4.320 0.002 0.000 0.315 216 A C -1.263 176.040 177.584 -0.468 0.000 1.101 216 A CA -0.827 50.985 52.037 -0.375 0.000 0.771 216 A CB 1.669 20.581 19.000 -0.148 0.000 1.287 216 A HN 0.476 nan 8.150 nan 0.000 0.436 217 W N 0.425 121.761 121.300 0.059 0.000 2.844 217 W HA 0.460 5.121 4.660 0.002 0.000 0.340 217 W C -1.164 175.406 176.519 0.084 0.000 1.093 217 W CA -0.684 56.730 57.345 0.115 0.000 1.212 217 W CB 2.329 31.953 29.460 0.273 0.000 1.422 217 W HN 0.759 nan 8.180 nan 0.000 0.515 218 N N 2.085 120.977 118.700 0.319 0.000 2.640 218 N HA 0.167 4.908 4.740 0.002 0.000 0.262 218 N C -1.435 174.211 175.510 0.226 0.000 1.174 218 N CA -0.242 52.940 53.050 0.221 0.000 0.791 218 N CB 1.083 39.643 38.487 0.122 0.000 1.279 218 N HN 0.114 nan 8.380 nan 0.000 0.535 219 D N 0.933 121.503 120.400 0.283 0.000 2.269 219 D HA 0.527 5.168 4.640 0.002 0.000 0.244 219 D C -0.333 176.080 176.300 0.188 0.000 0.992 219 D CA -0.290 53.843 54.000 0.222 0.000 0.894 219 D CB 2.310 43.240 40.800 0.217 0.000 1.248 219 D HN 0.268 nan 8.370 nan 0.000 0.468 220 I N 0.001 120.657 120.570 0.143 0.000 2.722 220 I HA 0.344 4.516 4.170 0.002 0.000 0.295 220 I C -1.338 174.862 176.117 0.137 0.000 1.161 220 I CA -0.834 60.554 61.300 0.146 0.000 1.032 220 I CB 2.103 40.184 38.000 0.136 0.000 1.244 220 I HN 0.112 nan 8.210 nan 0.000 0.421 221 R N 6.332 126.916 120.500 0.140 0.000 2.437 221 R HA 0.301 4.642 4.340 0.002 0.000 0.310 221 R C -2.132 174.304 176.300 0.226 0.000 0.955 221 R CA -0.559 55.623 56.100 0.136 0.000 0.851 221 R CB 1.373 31.689 30.300 0.028 0.000 1.161 221 R HN 0.700 nan 8.270 nan 0.000 0.446 222 W N 5.040 126.380 121.300 0.066 0.000 2.433 222 W HA 0.397 5.058 4.660 0.002 0.000 0.315 222 W C -1.286 175.285 176.519 0.087 0.000 1.087 222 W CA -0.453 56.950 57.345 0.097 0.000 1.205 222 W CB 1.106 30.616 29.460 0.083 0.000 1.288 222 W HN 0.607 nan 8.180 nan 0.000 0.504 223 N N 4.171 122.483 118.700 -0.647 0.000 2.319 223 N HA 0.261 5.003 4.740 0.002 0.000 0.305 223 N C -0.970 173.640 175.510 -1.500 0.000 1.103 223 N CA -1.038 51.468 53.050 -0.908 0.000 0.815 223 N CB 1.555 39.833 38.487 -0.349 0.000 1.288 223 N HN 0.404 nan 8.380 nan 0.000 0.493 224 K N -0.080 119.512 120.400 -1.347 0.000 2.469 224 K HA 0.065 4.387 4.320 0.002 0.000 0.274 224 K C -0.003 176.370 176.600 -0.378 0.000 0.983 224 K CA -0.315 55.532 56.287 -0.734 0.000 0.974 224 K CB 0.516 32.870 32.500 -0.242 0.000 0.913 224 K HN 0.200 nan 8.250 nan 0.000 0.493 225 V N 1.247 121.022 119.914 -0.231 0.000 2.992 225 V HA -0.096 4.026 4.120 0.002 0.000 0.250 225 V C 0.813 177.159 176.094 0.420 0.000 1.090 225 V CA 1.436 63.807 62.300 0.117 0.000 1.101 225 V CB -0.007 31.900 31.823 0.139 0.000 0.743 225 V HN 1.022 nan 8.190 nan 0.000 0.468 226 S N -0.911 114.929 115.700 0.233 0.000 2.865 226 S HA 0.600 5.072 4.470 0.002 0.000 0.240 226 S C -0.202 174.566 174.600 0.280 0.000 0.795 226 S CA 0.153 58.615 58.200 0.437 0.000 1.073 226 S CB 0.365 63.909 63.200 0.573 0.000 1.393 226 S HN 0.433 nan 8.310 nan 0.000 0.491 227 A N 1.819 124.727 122.820 0.146 0.000 2.287 227 A HA 0.892 5.214 4.320 0.002 0.000 0.317 227 A C -0.494 177.293 177.584 0.339 0.000 1.220 227 A CA -0.428 51.768 52.037 0.266 0.000 0.835 227 A CB 0.784 20.000 19.000 0.359 0.000 1.180 227 A HN 0.562 nan 8.150 nan 0.000 0.500 228 M N 1.880 121.761 119.600 0.469 0.000 2.530 228 M HA 0.593 5.074 4.480 0.002 0.000 0.307 228 M C -1.257 175.355 176.300 0.520 0.000 1.161 228 M CA -0.662 54.900 55.300 0.437 0.000 0.903 228 M CB 2.482 35.315 32.600 0.387 0.000 1.711 228 M HN 0.579 nan 8.290 nan 0.000 0.451 229 L N 3.753 125.152 121.223 0.294 0.000 2.406 229 L HA 0.584 4.925 4.340 0.002 0.000 0.272 229 L C -0.994 175.996 176.870 0.200 0.000 0.980 229 L CA -0.281 54.688 54.840 0.214 0.000 0.831 229 L CB 1.221 43.165 42.059 -0.192 0.000 1.253 229 L HN 0.831 nan 8.230 nan 0.000 0.406 230 N N 3.591 122.459 118.700 0.280 0.000 2.502 230 N HA 0.539 5.281 4.740 0.002 0.000 0.280 230 N C -1.420 174.260 175.510 0.283 0.000 1.223 230 N CA -0.430 52.772 53.050 0.252 0.000 0.966 230 N CB 1.196 39.824 38.487 0.234 0.000 1.203 230 N HN 0.429 nan 8.380 nan 0.000 0.565 231 F N 0.213 120.222 119.950 0.098 0.000 2.671 231 F HA 0.537 5.065 4.527 0.002 0.000 0.332 231 F C -1.876 174.006 175.800 0.138 0.000 1.189 231 F CA -1.008 57.038 58.000 0.077 0.000 0.988 231 F CB 0.880 39.870 39.000 -0.016 0.000 1.258 231 F HN 0.323 nan 8.300 nan 0.000 0.471 232 I N 5.662 126.084 120.570 -0.246 0.000 2.447 232 I HA 0.769 4.940 4.170 0.002 0.000 0.287 232 I C -0.484 175.494 176.117 -0.233 0.000 1.023 232 I CA -0.690 60.543 61.300 -0.112 0.000 1.083 232 I CB 0.951 38.972 38.000 0.035 0.000 1.245 232 I HN 0.736 nan 8.210 nan 0.000 0.434 233 A N 5.420 128.175 122.820 -0.109 0.000 2.594 233 A HA 0.858 5.180 4.320 0.002 0.000 0.295 233 A C -1.777 175.963 177.584 0.260 0.000 1.071 233 A CA -0.649 51.384 52.037 -0.006 0.000 0.685 233 A CB 2.410 21.258 19.000 -0.254 0.000 1.285 233 A HN 0.454 nan 8.150 nan 0.000 0.405 234 V N 0.035 120.101 119.914 0.254 0.000 2.932 234 V HA 0.917 5.039 4.120 0.002 0.000 0.307 234 V C -0.543 175.722 176.094 0.285 0.000 1.147 234 V CA 0.430 62.858 62.300 0.215 0.000 0.951 234 V CB 1.787 33.644 31.823 0.056 0.000 1.031 234 V HN 2.425 nan 8.190 nan 0.000 0.426 235 A N 6.200 129.183 122.820 0.271 0.000 2.609 235 A HA 0.992 5.313 4.320 0.002 0.000 0.291 235 A C -3.217 174.445 177.584 0.130 0.000 1.096 235 A CA -1.599 50.584 52.037 0.244 0.000 0.684 235 A CB 2.081 21.317 19.000 0.395 0.000 1.282 235 A HN 0.617 nan 8.150 nan 0.000 0.412 236 P HA 0.085 nan 4.420 nan 0.000 0.263 236 P C -0.270 177.079 177.300 0.081 0.000 1.175 236 P CA 0.406 63.551 63.100 0.074 0.000 0.761 236 P CB 0.290 32.034 31.700 0.073 0.000 0.794 237 E N 1.703 121.925 120.200 0.037 0.000 2.502 237 E HA 0.147 4.499 4.350 0.002 0.000 0.261 237 E C 1.365 178.006 176.600 0.068 0.000 0.974 237 E CA 1.498 57.916 56.400 0.030 0.000 0.936 237 E CB -0.329 29.371 29.700 0.001 0.000 0.926 237 E HN 0.710 nan 8.360 nan 0.000 0.459 238 G N 3.003 111.860 108.800 0.095 0.000 2.397 238 G HA2 -0.253 3.708 3.960 0.002 0.000 0.211 238 G HA3 -0.253 3.708 3.960 0.002 0.000 0.211 238 G C 0.334 175.327 174.900 0.155 0.000 1.077 238 G CA 0.021 45.184 45.100 0.106 0.000 0.649 238 G HN 0.629 nan 8.290 nan 0.000 0.511 239 T N 4.757 119.429 114.554 0.197 0.000 2.902 239 T HA 0.455 4.806 4.350 0.002 0.000 0.301 239 T C -2.103 172.732 174.700 0.225 0.000 1.012 239 T CA -0.023 62.197 62.100 0.199 0.000 1.151 239 T CB 1.164 70.164 68.868 0.220 0.000 0.946 239 T HN 0.220 nan 8.240 nan 0.000 0.542 240 P HA -0.022 nan 4.420 nan 0.000 0.258 240 P C 0.932 178.186 177.300 -0.077 0.000 1.172 240 P CA 0.022 63.142 63.100 0.032 0.000 0.762 240 P CB 0.410 32.117 31.700 0.011 0.000 0.764 241 K N 3.236 123.436 120.400 -0.333 0.000 2.360 241 K HA -0.211 4.110 4.320 0.002 0.000 0.201 241 K C 0.712 177.093 176.600 -0.365 0.000 1.046 241 K CA 1.633 57.395 56.287 -0.875 0.000 0.940 241 K CB -0.143 31.376 32.500 -1.635 0.000 0.748 241 K HN 0.252 nan 8.250 nan 0.000 0.465 242 E N 1.170 121.232 120.200 -0.230 0.000 2.208 242 E HA -0.088 4.264 4.350 0.002 0.000 0.193 242 E C 1.065 177.714 176.600 0.082 0.000 0.988 242 E CA 1.023 57.362 56.400 -0.102 0.000 0.828 242 E CB 0.148 29.788 29.700 -0.099 0.000 0.763 242 E HN 0.498 nan 8.360 nan 0.000 0.478 243 Q N 0.354 120.198 119.800 0.072 0.000 2.204 243 Q HA 0.159 4.500 4.340 0.002 0.000 0.209 243 Q C -0.073 176.029 176.000 0.170 0.000 0.861 243 Q CA -0.192 55.683 55.803 0.120 0.000 0.971 243 Q CB 0.740 29.524 28.738 0.076 0.000 1.095 243 Q HN 0.107 nan 8.270 nan 0.000 0.486 244 S N -0.100 115.744 115.700 0.241 0.000 2.614 244 S HA 0.325 4.797 4.470 0.002 0.000 0.265 244 S C 0.305 175.078 174.600 0.288 0.000 1.303 244 S CA -0.702 57.672 58.200 0.290 0.000 1.000 244 S CB 0.859 64.235 63.200 0.293 0.000 0.935 244 S HN 0.202 nan 8.310 nan 0.000 0.551 245 I N 3.764 124.440 120.570 0.177 0.000 2.517 245 I HA 0.232 4.403 4.170 0.002 0.000 0.285 245 I C 0.781 176.969 176.117 0.117 0.000 1.106 245 I CA 0.293 61.630 61.300 0.062 0.000 1.402 245 I CB -0.255 37.713 38.000 -0.053 0.000 1.399 245 I HN 0.760 nan 8.210 nan 0.000 0.535 246 H N 2.954 122.122 119.070 0.163 0.000 3.042 246 H HA 0.494 5.051 4.556 0.002 0.000 0.346 246 H C -1.807 173.693 175.328 0.286 0.000 1.294 246 H CA -0.976 55.114 56.048 0.070 0.000 1.141 246 H CB 1.527 31.129 29.762 -0.267 0.000 1.872 246 H HN 0.407 nan 8.280 nan 0.000 0.541 247 S N 0.699 116.587 115.700 0.313 0.000 2.513 247 S HA 0.530 5.002 4.470 0.002 0.000 0.299 247 S C -0.842 173.864 174.600 0.178 0.000 1.087 247 S CA -0.881 57.459 58.200 0.233 0.000 1.012 247 S CB 0.994 64.338 63.200 0.241 0.000 1.044 247 S HN 0.598 nan 8.310 nan 0.000 0.485 248 R N 2.297 122.871 120.500 0.124 0.000 2.310 248 R HA 0.487 4.828 4.340 0.002 0.000 0.324 248 R C 0.169 176.541 176.300 0.120 0.000 0.955 248 R CA -0.658 55.514 56.100 0.121 0.000 0.830 248 R CB 1.532 31.835 30.300 0.005 0.000 1.154 248 R HN 0.626 nan 8.270 nan 0.000 0.458 249 G N 1.740 110.667 108.800 0.212 0.000 2.322 249 G HA2 0.201 4.163 3.960 0.002 0.000 0.309 249 G HA3 0.201 4.163 3.960 0.002 0.000 0.309 249 G C -0.246 174.813 174.900 0.266 0.000 1.121 249 G CA -0.286 44.959 45.100 0.242 0.000 0.886 249 G HN 0.359 nan 8.290 nan 0.000 0.447 250 T N 3.147 117.769 114.554 0.114 0.000 2.761 250 T HA 0.282 4.633 4.350 0.002 0.000 0.296 250 T C -0.386 174.266 174.700 -0.081 0.000 0.934 250 T CA 0.226 62.436 62.100 0.182 0.000 1.091 250 T CB 0.185 69.110 68.868 0.095 0.000 0.896 250 T HN 0.497 nan 8.240 nan 0.000 0.515 251 H N 3.737 123.041 119.070 0.390 0.000 2.974 251 H HA 0.352 4.909 4.556 0.002 0.000 0.285 251 H C -0.697 174.777 175.328 0.243 0.000 1.227 251 H CA -0.334 55.949 56.048 0.391 0.000 1.569 251 H CB 0.621 30.582 29.762 0.332 0.000 1.648 251 H HN 0.476 nan 8.280 nan 0.000 0.521 252 I N 4.222 124.967 120.570 0.291 0.000 2.418 252 I HA 0.245 4.416 4.170 0.002 0.000 0.287 252 I C -0.268 175.992 176.117 0.237 0.000 1.008 252 I CA -0.519 60.907 61.300 0.209 0.000 1.104 252 I CB 2.198 40.222 38.000 0.039 0.000 1.264 252 I HN 0.184 nan 8.210 nan 0.000 0.438 253 L N 5.661 126.994 121.223 0.184 0.000 2.322 253 L HA 0.613 4.954 4.340 0.002 0.000 0.279 253 L C -0.257 176.793 176.870 0.299 0.000 1.036 253 L CA -0.305 54.651 54.840 0.193 0.000 0.807 253 L CB 1.909 44.077 42.059 0.183 0.000 1.226 253 L HN 0.513 nan 8.230 nan 0.000 0.433 254 T N 2.664 117.392 114.554 0.291 0.000 2.881 254 T HA 0.347 4.698 4.350 0.002 0.000 0.291 254 T C -2.657 172.043 174.700 0.001 0.000 0.990 254 T CA -1.287 60.936 62.100 0.206 0.000 0.976 254 T CB 1.900 70.980 68.868 0.354 0.000 0.970 254 T HN 0.228 nan 8.240 nan 0.000 0.438 255 P HA 0.120 nan 4.420 nan 0.000 0.265 255 P C 0.549 177.680 177.300 -0.280 0.000 1.193 255 P CA 0.146 63.077 63.100 -0.281 0.000 0.765 255 P CB 1.203 32.634 31.700 -0.448 0.000 0.823 256 E N 2.069 122.142 120.200 -0.212 0.000 2.075 256 E HA -0.004 4.348 4.350 0.002 0.000 0.193 256 E C 0.446 176.996 176.600 -0.084 0.000 0.950 256 E CA 0.704 56.992 56.400 -0.187 0.000 0.859 256 E CB 0.227 29.739 29.700 -0.312 0.000 0.846 256 E HN 0.566 nan 8.360 nan 0.000 0.467 257 T N -1.912 112.665 114.554 0.040 0.000 2.870 257 T HA 0.230 4.582 4.350 0.002 0.000 0.277 257 T C 0.892 175.794 174.700 0.336 0.000 1.000 257 T CA -0.350 61.866 62.100 0.193 0.000 0.982 257 T CB 1.318 70.259 68.868 0.122 0.000 1.249 257 T HN 0.034 nan 8.240 nan 0.000 0.589 258 E N 0.454 120.829 120.200 0.292 0.000 2.171 258 E HA -0.043 4.309 4.350 0.002 0.000 0.197 258 E C 1.587 178.265 176.600 0.130 0.000 0.997 258 E CA 1.714 58.198 56.400 0.140 0.000 0.810 258 E CB -0.629 29.059 29.700 -0.019 0.000 0.738 258 E HN 0.770 nan 8.360 nan 0.000 0.467 259 A N -0.504 122.376 122.820 0.100 0.000 2.564 259 A HA 0.416 4.737 4.320 0.002 0.000 0.279 259 A C -0.092 177.517 177.584 0.042 0.000 1.232 259 A CA 0.242 52.318 52.037 0.064 0.000 0.950 259 A CB 0.136 19.163 19.000 0.044 0.000 1.138 259 A HN 0.178 nan 8.150 nan 0.000 0.526 260 S N -1.131 114.590 115.700 0.035 0.000 2.570 260 S HA 0.712 5.183 4.470 0.002 0.000 0.270 260 S C -0.624 173.893 174.600 -0.138 0.000 1.149 260 S CA -0.268 57.883 58.200 -0.082 0.000 0.837 260 S CB 1.230 64.400 63.200 -0.049 0.000 1.124 260 S HN 1.343 nan 8.310 nan 0.000 0.465 261 C N 0.245 119.353 119.300 -0.319 0.000 3.288 261 C HA 0.793 5.255 4.460 0.002 0.000 0.318 261 C C -1.011 173.738 174.990 -0.403 0.000 1.356 261 C CA -0.750 58.106 59.018 -0.271 0.000 1.359 261 C CB 0.639 28.377 27.740 -0.003 0.000 1.688 261 C HN 1.021 nan 8.230 nan 0.000 0.467 262 H N 0.314 119.371 119.070 -0.021 0.000 2.467 262 H HA 0.436 4.993 4.556 0.002 0.000 0.331 262 H C -1.461 173.792 175.328 -0.125 0.000 1.120 262 H CA 0.094 56.086 56.048 -0.094 0.000 1.270 262 H CB 1.425 31.221 29.762 0.058 0.000 1.466 262 H HN 0.871 nan 8.280 nan 0.000 0.504 263 Y N 3.004 123.084 120.300 -0.367 0.000 2.327 263 Y HA 0.253 4.804 4.550 0.002 0.000 0.325 263 Y C -1.454 174.315 175.900 -0.217 0.000 0.999 263 Y CA -0.989 57.062 58.100 -0.081 0.000 1.195 263 Y CB 0.701 39.314 38.460 0.256 0.000 1.132 263 Y HN 0.383 nan 8.280 nan 0.000 0.455 264 F N 7.623 127.918 119.950 0.576 0.000 2.405 264 F HA 0.404 4.932 4.527 0.002 0.000 0.355 264 F C -0.451 175.589 175.800 0.401 0.000 1.121 264 F CA -0.846 57.350 58.000 0.327 0.000 1.112 264 F CB 0.613 39.657 39.000 0.074 0.000 1.126 264 F HN 0.366 nan 8.300 nan 0.000 0.481 265 F N 0.473 120.590 119.950 0.278 0.000 2.593 265 F HA 1.041 5.569 4.527 0.002 0.000 0.320 265 F C -0.258 175.545 175.800 0.004 0.000 1.060 265 F CA -1.249 56.799 58.000 0.080 0.000 0.940 265 F CB 1.836 40.802 39.000 -0.057 0.000 1.268 265 F HN 0.676 nan 8.300 nan 0.000 0.475 266 G N 0.178 108.998 108.800 0.033 0.000 2.441 266 G HA2 0.555 4.517 3.960 0.002 0.000 0.294 266 G HA3 0.555 4.517 3.960 0.002 0.000 0.294 266 G C -2.041 172.885 174.900 0.043 0.000 1.393 266 G CA -0.501 44.594 45.100 -0.009 0.000 0.796 266 G HN 1.396 nan 8.290 nan 0.000 0.494 267 S N -1.249 114.476 115.700 0.043 0.000 2.536 267 S HA 0.797 5.268 4.470 0.002 0.000 0.271 267 S C -0.892 173.706 174.600 -0.004 0.000 1.134 267 S CA -0.620 57.606 58.200 0.045 0.000 0.897 267 S CB 1.975 65.219 63.200 0.073 0.000 1.094 267 S HN 1.048 nan 8.310 nan 0.000 0.473 268 S N 2.312 117.992 115.700 -0.033 0.000 2.566 268 S HA 0.607 5.078 4.470 0.002 0.000 0.324 268 S C -0.173 174.399 174.600 -0.047 0.000 1.081 268 S CA -0.988 57.163 58.200 -0.082 0.000 1.105 268 S CB 0.520 63.575 63.200 -0.243 0.000 0.981 268 S HN 0.836 nan 8.310 nan 0.000 0.464 269 R N 1.732 122.224 120.500 -0.012 0.000 2.740 269 R HA 0.554 4.895 4.340 0.002 0.000 0.282 269 R C -0.212 176.003 176.300 -0.141 0.000 0.969 269 R CA -0.850 55.133 56.100 -0.196 0.000 0.918 269 R CB 0.583 30.395 30.300 -0.813 0.000 1.175 269 R HN 0.451 nan 8.270 nan 0.000 0.464 270 N N 1.524 120.092 118.700 -0.220 0.000 2.214 270 N HA 0.075 4.816 4.740 0.002 0.000 0.214 270 N C -0.746 174.628 175.510 -0.227 0.000 1.132 270 N CA -0.457 52.430 53.050 -0.272 0.000 0.856 270 N CB 0.002 38.249 38.487 -0.400 0.000 1.020 270 N HN 0.542 nan 8.380 nan 0.000 0.509 271 F N -3.329 116.411 119.950 -0.351 0.000 2.561 271 F HA 0.754 5.283 4.527 0.002 0.000 0.321 271 F C 1.029 176.544 175.800 -0.476 0.000 1.065 271 F CA -1.099 56.528 58.000 -0.622 0.000 0.934 271 F CB 1.171 39.466 39.000 -1.175 0.000 1.215 271 F HN -0.068 nan 8.300 nan 0.000 0.471 272 G N 2.244 110.924 108.800 -0.199 0.000 2.390 272 G HA2 -0.325 3.636 3.960 0.002 0.000 0.299 272 G HA3 -0.325 3.636 3.960 0.002 0.000 0.299 272 G C 0.651 175.536 174.900 -0.025 0.000 1.002 272 G CA 0.779 45.950 45.100 0.118 0.000 0.979 272 G HN 1.264 nan 8.290 nan 0.000 0.513 273 I N -4.247 116.276 120.570 -0.077 0.000 2.614 273 I HA 0.057 4.228 4.170 0.002 0.000 0.258 273 I C 0.993 177.089 176.117 -0.035 0.000 1.189 273 I CA 1.458 62.701 61.300 -0.095 0.000 1.462 273 I CB -0.044 37.897 38.000 -0.099 0.000 1.092 273 I HN 0.007 nan 8.210 nan 0.000 0.442 274 D N 1.050 121.453 120.400 0.004 0.000 2.402 274 D HA 0.083 4.725 4.640 0.002 0.000 0.216 274 D C -0.121 176.200 176.300 0.035 0.000 1.128 274 D CA 0.286 54.296 54.000 0.017 0.000 0.833 274 D CB 0.109 40.922 40.800 0.022 0.000 0.971 274 D HN 0.346 nan 8.370 nan 0.000 0.503 275 D N 1.616 122.045 120.400 0.048 0.000 2.396 275 D HA 0.090 4.731 4.640 0.002 0.000 0.225 275 D C -1.493 174.838 176.300 0.052 0.000 1.121 275 D CA -2.075 51.966 54.000 0.069 0.000 0.853 275 D CB 1.935 42.809 40.800 0.123 0.000 1.043 275 D HN -0.055 nan 8.370 nan 0.000 0.500 276 P HA -0.061 nan 4.420 nan 0.000 0.225 276 P C 0.805 178.133 177.300 0.046 0.000 1.156 276 P CA 0.699 63.821 63.100 0.037 0.000 0.787 276 P CB 0.651 32.370 31.700 0.031 0.000 0.802 277 E N -0.395 119.838 120.200 0.055 0.000 2.107 277 E HA -0.102 4.249 4.350 0.002 0.000 0.191 277 E C 2.125 178.770 176.600 0.074 0.000 0.982 277 E CA 0.815 57.251 56.400 0.060 0.000 0.809 277 E CB -0.432 29.304 29.700 0.059 0.000 0.756 277 E HN 0.195 nan 8.360 nan 0.000 0.459 278 M N 1.199 120.852 119.600 0.089 0.000 2.117 278 M HA -0.185 4.297 4.480 0.002 0.000 0.262 278 M C 1.241 177.586 176.300 0.074 0.000 1.065 278 M CA 1.524 56.887 55.300 0.105 0.000 1.114 278 M CB 0.106 32.790 32.600 0.139 0.000 1.361 278 M HN -0.092 nan 8.290 nan 0.000 0.408 279 D N 0.116 120.547 120.400 0.051 0.000 2.133 279 D HA -0.136 4.506 4.640 0.002 0.000 0.195 279 D C 1.866 178.204 176.300 0.062 0.000 0.997 279 D CA 1.687 55.711 54.000 0.041 0.000 0.840 279 D CB -0.665 40.152 40.800 0.028 0.000 0.947 279 D HN 0.590 nan 8.370 nan 0.000 0.452 280 G N 0.557 109.396 108.800 0.064 0.000 2.433 280 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 280 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 280 G C 1.766 176.718 174.900 0.088 0.000 1.186 280 G CA 0.786 45.929 45.100 0.071 0.000 0.779 280 G HN 0.309 nan 8.290 nan 0.000 0.543 281 V N 0.635 120.600 119.914 0.085 0.000 2.515 281 V HA 0.035 4.157 4.120 0.002 0.000 0.250 281 V C 2.721 178.877 176.094 0.104 0.000 1.058 281 V CA 1.342 63.693 62.300 0.085 0.000 1.064 281 V CB -0.172 31.699 31.823 0.079 0.000 0.675 281 V HN 0.384 nan 8.190 nan 0.000 0.461 282 L N -0.562 120.731 121.223 0.116 0.000 2.478 282 L HA 0.040 4.382 4.340 0.002 0.000 0.223 282 L C 2.394 179.405 176.870 0.235 0.000 1.140 282 L CA 0.809 55.737 54.840 0.147 0.000 0.842 282 L CB -0.356 41.767 42.059 0.108 0.000 0.953 282 L HN 0.210 nan 8.230 nan 0.000 0.452 283 R N -0.913 119.716 120.500 0.214 0.000 2.317 283 R HA 0.079 4.421 4.340 0.002 0.000 0.208 283 R C 0.841 177.383 176.300 0.403 0.000 0.914 283 R CA -0.116 56.156 56.100 0.285 0.000 1.060 283 R CB 0.389 30.778 30.300 0.148 0.000 1.015 283 R HN 0.049 nan 8.270 nan 0.000 0.498 284 S N 0.469 116.324 115.700 0.258 0.000 2.474 284 S HA -0.027 4.444 4.470 0.002 0.000 0.276 284 S C 0.976 175.579 174.600 0.004 0.000 1.227 284 S CA -0.820 57.480 58.200 0.168 0.000 1.050 284 S CB 0.507 63.752 63.200 0.075 0.000 0.939 284 S HN 0.476 nan 8.310 nan 0.000 0.490 285 W N 4.951 126.156 121.300 -0.158 0.000 2.318 285 W HA -0.227 4.435 4.660 0.004 0.000 0.313 285 W C 1.352 177.616 176.519 -0.426 0.000 1.221 285 W CA 1.786 58.840 57.345 -0.485 0.000 1.266 285 W CB -0.250 29.090 29.460 -0.200 0.000 1.150 285 W HN 0.836 nan 8.180 nan 0.000 0.496 286 Q N -0.144 119.504 119.800 -0.253 0.000 2.172 286 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 286 Q C 2.446 178.267 176.000 -0.299 0.000 0.964 286 Q CA 1.422 57.028 55.803 -0.328 0.000 0.855 286 Q CB -0.318 28.367 28.738 -0.088 0.000 0.918 286 Q HN 0.312 nan 8.270 nan 0.000 0.444 287 A N 0.148 122.842 122.820 -0.211 0.000 2.016 287 A HA -0.096 4.226 4.320 0.002 0.000 0.217 287 A C 1.879 179.352 177.584 -0.185 0.000 1.162 287 A CA 0.893 52.844 52.037 -0.142 0.000 0.662 287 A CB 0.184 19.155 19.000 -0.049 0.000 0.812 287 A HN 0.151 nan 8.150 nan 0.000 0.450 288 Q N -2.305 117.295 119.800 -0.334 0.000 2.369 288 Q HA 0.363 4.705 4.340 0.002 0.000 0.254 288 Q C 1.699 177.464 176.000 -0.391 0.000 0.858 288 Q CA 1.071 56.707 55.803 -0.280 0.000 0.961 288 Q CB 0.717 29.319 28.738 -0.227 0.000 1.119 288 Q HN 0.576 nan 8.270 nan 0.000 0.538 289 A N -0.527 121.786 122.820 -0.846 0.000 1.989 289 A HA 0.372 4.694 4.320 0.002 0.000 0.201 289 A C -0.032 176.998 177.584 -0.924 0.000 1.720 289 A CA 0.244 51.670 52.037 -1.018 0.000 0.956 289 A CB 0.742 18.557 19.000 -1.976 0.000 1.094 289 A HN 0.147 nan 8.150 nan 0.000 0.561 290 L N 0.182 120.650 121.223 -1.259 0.000 2.611 290 L HA 0.491 4.832 4.340 0.002 0.000 0.263 290 L C -0.766 175.741 176.870 -0.605 0.000 0.969 290 L CA -0.300 54.047 54.840 -0.821 0.000 0.894 290 L CB 1.466 43.048 42.059 -0.795 0.000 1.229 290 L HN 0.143 nan 8.230 nan 0.000 0.416 291 V N 4.612 124.328 119.914 -0.330 0.000 2.924 291 V HA 0.109 4.230 4.120 0.002 0.000 0.305 291 V C 1.634 177.670 176.094 -0.097 0.000 1.073 291 V CA 0.591 62.776 62.300 -0.191 0.000 1.098 291 V CB 1.455 33.201 31.823 -0.130 0.000 1.000 291 V HN 0.955 nan 8.190 nan 0.000 0.484 292 K N 2.814 123.194 120.400 -0.033 0.000 2.103 292 K HA -0.210 4.111 4.320 0.002 0.000 0.207 292 K C 1.595 178.199 176.600 0.007 0.000 1.048 292 K CA 2.382 58.681 56.287 0.020 0.000 0.930 292 K CB 0.029 32.548 32.500 0.033 0.000 0.716 292 K HN 0.823 nan 8.250 nan 0.000 0.444 293 E N 0.893 121.086 120.200 -0.013 0.000 2.153 293 E HA -0.148 4.204 4.350 0.002 0.000 0.194 293 E C 1.574 178.166 176.600 -0.014 0.000 0.988 293 E CA 1.358 57.751 56.400 -0.012 0.000 0.811 293 E CB -0.075 29.614 29.700 -0.018 0.000 0.746 293 E HN 0.367 nan 8.360 nan 0.000 0.466 294 D N -0.162 120.220 120.400 -0.029 0.000 2.194 294 D HA -0.093 4.548 4.640 0.002 0.000 0.204 294 D C 1.687 177.985 176.300 -0.004 0.000 0.964 294 D CA 0.696 54.679 54.000 -0.028 0.000 0.846 294 D CB -0.048 40.719 40.800 -0.056 0.000 0.962 294 D HN 0.098 nan 8.370 nan 0.000 0.490 295 K N 0.825 121.233 120.400 0.012 0.000 2.057 295 K HA -0.098 4.223 4.320 0.002 0.000 0.207 295 K C 1.955 178.582 176.600 0.046 0.000 1.049 295 K CA 0.715 57.038 56.287 0.060 0.000 0.931 295 K CB 0.058 32.631 32.500 0.122 0.000 0.714 295 K HN -0.099 nan 8.250 nan 0.000 0.440 296 V N 0.803 120.736 119.914 0.031 0.000 2.287 296 V HA -0.252 3.870 4.120 0.002 0.000 0.248 296 V C 2.343 178.444 176.094 0.013 0.000 1.053 296 V CA 1.606 63.920 62.300 0.022 0.000 1.027 296 V CB -0.235 31.597 31.823 0.015 0.000 0.646 296 V HN 0.165 nan 8.190 nan 0.000 0.447 297 V N 0.617 120.534 119.914 0.006 0.000 2.255 297 V HA -0.228 3.893 4.120 0.002 0.000 0.247 297 V C 2.535 178.630 176.094 0.003 0.000 1.051 297 V CA 2.358 64.657 62.300 -0.001 0.000 1.018 297 V CB -0.578 31.240 31.823 -0.008 0.000 0.641 297 V HN 0.576 nan 8.190 nan 0.000 0.445 298 V N -1.755 118.165 119.914 0.010 0.000 2.548 298 V HA -0.162 3.959 4.120 0.002 0.000 0.249 298 V C 2.080 178.183 176.094 0.016 0.000 1.055 298 V CA 1.858 64.165 62.300 0.012 0.000 1.065 298 V CB -0.876 30.960 31.823 0.021 0.000 0.681 298 V HN 0.605 nan 8.190 nan 0.000 0.462 299 E N 1.259 121.473 120.200 0.023 0.000 2.152 299 E HA -0.021 4.330 4.350 0.002 0.000 0.192 299 E C 2.371 178.980 176.600 0.015 0.000 0.983 299 E CA 1.181 57.594 56.400 0.023 0.000 0.818 299 E CB -0.290 29.429 29.700 0.031 0.000 0.758 299 E HN 0.724 nan 8.360 nan 0.000 0.467 300 A N 1.223 124.049 122.820 0.010 0.000 1.930 300 A HA -0.135 4.187 4.320 0.002 0.000 0.217 300 A C 2.142 179.726 177.584 -0.001 0.000 1.175 300 A CA 0.818 52.856 52.037 0.002 0.000 0.627 300 A CB -0.481 18.517 19.000 -0.004 0.000 0.815 300 A HN 0.115 nan 8.150 nan 0.000 0.443 301 I N -0.519 120.050 120.570 -0.001 0.000 2.163 301 I HA -0.273 3.899 4.170 0.002 0.000 0.243 301 I C 2.536 178.656 176.117 0.004 0.000 1.085 301 I CA 1.835 63.134 61.300 -0.002 0.000 1.347 301 I CB -0.274 37.722 38.000 -0.006 0.000 1.044 301 I HN 0.373 nan 8.210 nan 0.000 0.408 302 E N 1.414 121.618 120.200 0.007 0.000 2.085 302 E HA -0.224 4.127 4.350 0.002 0.000 0.194 302 E C 2.193 178.803 176.600 0.017 0.000 0.994 302 E CA 1.533 57.940 56.400 0.012 0.000 0.801 302 E CB -0.092 29.617 29.700 0.015 0.000 0.743 302 E HN 0.292 nan 8.360 nan 0.000 0.453 303 R N -0.495 120.014 120.500 0.015 0.000 2.237 303 R HA 0.029 4.371 4.340 0.002 0.000 0.219 303 R C 1.899 178.213 176.300 0.024 0.000 1.080 303 R CA 0.941 57.052 56.100 0.018 0.000 0.995 303 R CB -0.064 30.243 30.300 0.012 0.000 0.875 303 R HN 0.057 nan 8.270 nan 0.000 0.462 304 R N -0.135 120.377 120.500 0.021 0.000 2.317 304 R HA 0.079 4.421 4.340 0.002 0.000 0.208 304 R C 1.895 178.238 176.300 0.072 0.000 0.914 304 R CA 0.017 56.140 56.100 0.038 0.000 1.060 304 R CB 0.042 30.346 30.300 0.007 0.000 1.015 304 R HN 0.086 nan 8.270 nan 0.000 0.498 305 R N 1.078 121.606 120.500 0.047 0.000 2.083 305 R HA -0.176 4.166 4.340 0.002 0.000 0.237 305 R C 1.980 178.311 176.300 0.051 0.000 1.137 305 R CA 1.867 57.991 56.100 0.040 0.000 0.951 305 R CB -0.242 30.070 30.300 0.020 0.000 0.851 305 R HN 0.235 nan 8.270 nan 0.000 0.434 306 A N -0.081 122.773 122.820 0.057 0.000 1.883 306 A HA -0.245 4.076 4.320 0.002 0.000 0.217 306 A C 2.087 179.708 177.584 0.061 0.000 1.186 306 A CA 1.569 53.634 52.037 0.047 0.000 0.624 306 A CB -1.014 18.014 19.000 0.048 0.000 0.822 306 A HN 0.649 nan 8.150 nan 0.000 0.444 307 Y N 0.259 120.554 120.300 -0.008 0.000 2.145 307 Y HA -0.176 4.375 4.550 0.002 0.000 0.286 307 Y C 2.431 178.325 175.900 -0.010 0.000 1.145 307 Y CA 1.987 60.082 58.100 -0.008 0.000 1.148 307 Y CB -0.245 38.210 38.460 -0.007 0.000 0.981 307 Y HN 0.072 nan 8.280 nan 0.000 0.507 308 V N 0.699 120.731 119.914 0.197 0.000 2.332 308 V HA -0.316 3.806 4.120 0.002 0.000 0.248 308 V C 2.107 178.196 176.094 -0.007 0.000 1.055 308 V CA 2.413 64.778 62.300 0.110 0.000 1.038 308 V CB -0.539 31.339 31.823 0.091 0.000 0.651 308 V HN 0.469 nan 8.190 nan 0.000 0.450 309 E N 0.057 120.247 120.200 -0.017 0.000 2.072 309 E HA -0.153 4.198 4.350 0.002 0.000 0.191 309 E C 2.303 178.858 176.600 -0.076 0.000 0.985 309 E CA 1.200 57.577 56.400 -0.039 0.000 0.801 309 E CB -0.321 29.363 29.700 -0.027 0.000 0.750 309 E HN 0.596 nan 8.360 nan 0.000 0.452 310 A N 1.565 124.316 122.820 -0.115 0.000 1.972 310 A HA -0.130 4.192 4.320 0.002 0.000 0.219 310 A C 1.673 179.141 177.584 -0.192 0.000 1.169 310 A CA 1.105 53.052 52.037 -0.151 0.000 0.635 310 A CB -0.141 18.749 19.000 -0.183 0.000 0.810 310 A HN 0.138 nan 8.150 nan 0.000 0.446 311 N N -0.907 117.644 118.700 -0.249 0.000 2.214 311 N HA 0.161 4.903 4.740 0.002 0.000 0.214 311 N C 0.858 176.302 175.510 -0.111 0.000 1.132 311 N CA 0.708 53.619 53.050 -0.231 0.000 0.856 311 N CB 0.543 38.788 38.487 -0.403 0.000 1.020 311 N HN 0.534 nan 8.380 nan 0.000 0.509 312 G N 1.856 110.607 108.800 -0.082 0.000 2.283 312 G HA2 -0.284 3.678 3.960 0.002 0.000 0.280 312 G HA3 -0.284 3.678 3.960 0.002 0.000 0.280 312 G C 0.084 174.968 174.900 -0.026 0.000 1.029 312 G CA 0.069 45.141 45.100 -0.046 0.000 0.840 312 G HN 0.355 nan 8.290 nan 0.000 0.505 313 I N -0.035 120.525 120.570 -0.015 0.000 2.441 313 I HA 0.373 4.544 4.170 0.002 0.000 0.287 313 I C 1.027 177.147 176.117 0.006 0.000 1.049 313 I CA -0.270 61.037 61.300 0.011 0.000 1.381 313 I CB 0.784 38.817 38.000 0.054 0.000 1.409 313 I HN 0.096 nan 8.210 nan 0.000 0.523 314 R N 6.211 126.712 120.500 0.002 0.000 2.711 314 R HA 0.535 4.876 4.340 0.002 0.000 0.284 314 R C -2.301 173.996 176.300 -0.004 0.000 0.968 314 R CA -1.655 54.442 56.100 -0.005 0.000 0.924 314 R CB 1.125 31.419 30.300 -0.010 0.000 1.162 314 R HN 0.442 nan 8.270 nan 0.000 0.465 315 P HA 0.159 nan 4.420 nan 0.000 0.271 315 P C -1.288 176.004 177.300 -0.014 0.000 1.218 315 P CA -0.449 62.643 63.100 -0.013 0.000 0.780 315 P CB 0.979 32.666 31.700 -0.021 0.000 0.901 316 A N 4.086 126.898 122.820 -0.013 0.000 2.249 316 A HA 0.544 4.866 4.320 0.002 0.000 0.314 316 A C 0.301 177.875 177.584 -0.017 0.000 1.290 316 A CA -0.686 51.343 52.037 -0.013 0.000 0.893 316 A CB 0.147 19.141 19.000 -0.010 0.000 1.165 316 A HN 0.432 nan 8.150 nan 0.000 0.530 317 M N 2.321 121.909 119.600 -0.020 0.000 2.288 317 M HA 0.457 4.938 4.480 0.002 0.000 0.334 317 M C -0.211 176.077 176.300 -0.020 0.000 1.150 317 M CA 0.039 55.325 55.300 -0.023 0.000 1.118 317 M CB 0.621 33.205 32.600 -0.027 0.000 1.501 317 M HN 0.569 nan 8.290 nan 0.000 0.462 318 L N 0.221 121.431 121.223 -0.021 0.000 2.298 318 L HA 0.415 4.756 4.340 0.002 0.000 0.268 318 L C 1.510 178.369 176.870 -0.019 0.000 1.010 318 L CA -0.466 54.363 54.840 -0.018 0.000 0.812 318 L CB 1.505 43.553 42.059 -0.018 0.000 1.331 318 L HN 0.889 nan 8.230 nan 0.000 0.450 319 S N -0.779 114.911 115.700 -0.016 0.000 2.402 319 S HA -0.199 4.272 4.470 0.002 0.000 0.233 319 S C 1.661 176.251 174.600 -0.016 0.000 1.030 319 S CA 1.283 59.474 58.200 -0.015 0.000 1.003 319 S CB -0.982 62.211 63.200 -0.012 0.000 0.813 319 S HN 0.837 nan 8.310 nan 0.000 0.477 320 C N 0.213 119.503 119.300 -0.017 0.000 2.511 320 C HA 0.283 4.744 4.460 0.002 0.000 0.277 320 C C 1.453 176.429 174.990 -0.024 0.000 1.451 320 C CA -0.237 58.770 59.018 -0.018 0.000 1.735 320 C CB -1.301 26.428 27.740 -0.017 0.000 1.704 320 C HN 0.387 nan 8.230 nan 0.000 0.571 321 D N 0.948 121.331 120.400 -0.028 0.000 2.349 321 D HA -0.014 4.627 4.640 0.002 0.000 0.214 321 D C 2.005 178.278 176.300 -0.045 0.000 1.063 321 D CA 0.362 54.339 54.000 -0.039 0.000 0.847 321 D CB -0.191 40.586 40.800 -0.039 0.000 0.933 321 D HN 0.747 nan 8.370 nan 0.000 0.513 322 E N 1.392 121.571 120.200 -0.036 0.000 2.038 322 E HA -0.218 4.133 4.350 0.002 0.000 0.195 322 E C 1.938 178.507 176.600 -0.051 0.000 1.000 322 E CA 1.343 57.721 56.400 -0.036 0.000 0.803 322 E CB 0.146 29.833 29.700 -0.023 0.000 0.750 322 E HN 0.134 nan 8.360 nan 0.000 0.448 323 A N 1.089 123.880 122.820 -0.049 0.000 1.898 323 A HA -0.062 4.259 4.320 0.002 0.000 0.216 323 A C 2.422 179.931 177.584 -0.124 0.000 1.181 323 A CA 1.842 53.837 52.037 -0.069 0.000 0.620 323 A CB -0.845 18.131 19.000 -0.038 0.000 0.819 323 A HN 0.443 nan 8.150 nan 0.000 0.442 324 A N -0.545 122.208 122.820 -0.111 0.000 1.933 324 A HA -0.020 4.302 4.320 0.002 0.000 0.218 324 A C 2.226 179.713 177.584 -0.161 0.000 1.175 324 A CA 1.839 53.789 52.037 -0.145 0.000 0.628 324 A CB -0.908 18.031 19.000 -0.103 0.000 0.814 324 A HN 0.387 nan 8.150 nan 0.000 0.444 325 V N 0.162 120.005 119.914 -0.118 0.000 2.343 325 V HA -0.229 3.893 4.120 0.002 0.000 0.247 325 V C 2.739 178.756 176.094 -0.128 0.000 1.051 325 V CA 1.994 64.230 62.300 -0.107 0.000 1.036 325 V CB -0.788 30.992 31.823 -0.072 0.000 0.654 325 V HN 0.449 nan 8.190 nan 0.000 0.451 326 R N 0.020 120.440 120.500 -0.133 0.000 2.083 326 R HA -0.102 4.239 4.340 0.002 0.000 0.237 326 R C 2.236 178.387 176.300 -0.248 0.000 1.137 326 R CA 1.256 57.270 56.100 -0.142 0.000 0.951 326 R CB -1.330 28.904 30.300 -0.109 0.000 0.851 326 R HN 0.451 nan 8.270 nan 0.000 0.434 327 V N 0.715 120.390 119.914 -0.399 0.000 2.295 327 V HA -0.230 3.892 4.120 0.002 0.000 0.246 327 V C 2.562 178.374 176.094 -0.470 0.000 1.049 327 V CA 2.128 63.979 62.300 -0.747 0.000 1.024 327 V CB -0.701 30.538 31.823 -0.973 0.000 0.648 327 V HN 0.382 nan 8.190 nan 0.000 0.447 328 S N -0.386 115.140 115.700 -0.291 0.000 2.370 328 S HA -0.248 4.223 4.470 0.002 0.000 0.226 328 S C 2.174 176.708 174.600 -0.111 0.000 1.033 328 S CA 1.802 59.898 58.200 -0.173 0.000 1.011 328 S CB -0.257 62.861 63.200 -0.137 0.000 0.852 328 S HN 0.577 nan 8.310 nan 0.000 0.457 329 R N 0.498 120.933 120.500 -0.108 0.000 2.092 329 R HA 0.025 4.367 4.340 0.002 0.000 0.231 329 R C 2.476 178.761 176.300 -0.025 0.000 1.119 329 R CA 1.412 57.479 56.100 -0.055 0.000 0.970 329 R CB -0.255 30.015 30.300 -0.049 0.000 0.864 329 R HN 0.570 nan 8.270 nan 0.000 0.440 330 E N 0.730 120.903 120.200 -0.047 0.000 2.077 330 E HA -0.169 4.182 4.350 0.002 0.000 0.193 330 E C 2.077 178.749 176.600 0.121 0.000 0.989 330 E CA 1.050 57.480 56.400 0.049 0.000 0.800 330 E CB -0.089 29.659 29.700 0.079 0.000 0.746 330 E HN 0.356 nan 8.360 nan 0.000 0.452 331 I N 1.229 121.859 120.570 0.101 0.000 2.226 331 I HA -0.269 3.902 4.170 0.002 0.000 0.245 331 I C 2.704 178.894 176.117 0.122 0.000 1.100 331 I CA 1.220 62.625 61.300 0.175 0.000 1.374 331 I CB -0.271 37.834 38.000 0.176 0.000 1.057 331 I HN 0.135 nan 8.210 nan 0.000 0.413 332 E N 1.590 121.827 120.200 0.062 0.000 2.106 332 E HA -0.230 4.121 4.350 0.002 0.000 0.192 332 E C 2.137 178.769 176.600 0.053 0.000 0.984 332 E CA 1.119 57.547 56.400 0.046 0.000 0.806 332 E CB 0.113 29.821 29.700 0.013 0.000 0.750 332 E HN 0.380 nan 8.360 nan 0.000 0.458 333 K N 0.246 120.680 120.400 0.056 0.000 2.063 333 K HA -0.142 4.179 4.320 0.002 0.000 0.208 333 K C 2.287 178.932 176.600 0.075 0.000 1.048 333 K CA 1.278 57.601 56.287 0.059 0.000 0.928 333 K CB -0.136 32.400 32.500 0.061 0.000 0.713 333 K HN 0.243 nan 8.250 nan 0.000 0.442 334 L N 0.878 122.161 121.223 0.101 0.000 2.093 334 L HA -0.174 4.167 4.340 0.002 0.000 0.208 334 L C 2.190 179.118 176.870 0.096 0.000 1.085 334 L CA 1.249 56.154 54.840 0.107 0.000 0.755 334 L CB -0.339 41.804 42.059 0.140 0.000 0.904 334 L HN 0.205 nan 8.230 nan 0.000 0.435 335 E N -0.196 120.063 120.200 0.099 0.000 2.077 335 E HA -0.265 4.086 4.350 0.002 0.000 0.193 335 E C 2.257 178.892 176.600 0.058 0.000 0.989 335 E CA 1.226 57.677 56.400 0.083 0.000 0.800 335 E CB -0.071 29.675 29.700 0.076 0.000 0.746 335 E HN 0.539 nan 8.360 nan 0.000 0.452 336 Q N 0.480 120.311 119.800 0.051 0.000 2.079 336 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 336 Q C 2.379 178.403 176.000 0.040 0.000 0.974 336 Q CA 0.832 56.658 55.803 0.038 0.000 0.840 336 Q CB -0.123 28.634 28.738 0.032 0.000 0.898 336 Q HN 0.271 nan 8.270 nan 0.000 0.430 337 L N 0.861 122.113 121.223 0.048 0.000 2.010 337 L HA -0.314 4.027 4.340 0.002 0.000 0.219 337 L C 2.292 179.191 176.870 0.048 0.000 1.077 337 L CA 1.677 56.546 54.840 0.049 0.000 0.773 337 L CB -0.340 41.755 42.059 0.059 0.000 0.892 337 L HN 0.308 nan 8.230 nan 0.000 0.436 338 E N -0.451 119.781 120.200 0.053 0.000 2.152 338 E HA -0.076 4.275 4.350 0.002 0.000 0.192 338 E C 1.111 177.737 176.600 0.042 0.000 0.983 338 E CA 0.487 56.918 56.400 0.052 0.000 0.818 338 E CB -0.091 29.646 29.700 0.060 0.000 0.758 338 E HN 0.467 nan 8.360 nan 0.000 0.467 339 A N 1.464 124.306 122.820 0.036 0.000 3.093 339 A HA 0.283 4.604 4.320 0.002 0.000 0.287 339 A C 0.054 177.653 177.584 0.026 0.000 1.952 339 A CA 0.857 52.910 52.037 0.026 0.000 1.421 339 A CB -0.861 18.151 19.000 0.020 0.000 0.943 339 A HN 0.219 nan 8.150 nan 0.000 0.599 340 A N 0.000 122.836 122.820 0.027 0.000 2.254 340 A HA 0.000 4.321 4.320 0.002 0.000 0.244 340 A CA 0.000 52.050 52.037 0.022 0.000 0.836 340 A CB 0.000 19.013 19.000 0.021 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486