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 3gb4_1_A 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 VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 0.000 177.324 177.584 -0.433 0.000 1.274 2 A CA 0.000 51.834 52.037 -0.338 0.000 0.836 2 A CB 0.000 18.892 19.000 -0.180 0.000 0.831 3 T N -0.090 114.136 114.554 -0.547 0.000 2.910 3 T HA 0.734 5.083 4.350 -0.001 0.000 0.323 3 T C -0.632 173.833 174.700 -0.392 0.000 1.091 3 T CA -0.243 61.657 62.100 -0.334 0.000 0.960 3 T CB -0.509 68.260 68.868 -0.166 0.000 1.024 3 T HN 0.216 nan 8.240 nan 0.000 0.509 4 F N 0.799 120.778 119.950 0.048 0.000 2.593 4 F HA 0.593 5.119 4.527 -0.001 0.000 0.320 4 F C -0.096 175.737 175.800 0.055 0.000 1.060 4 F CA -1.670 56.357 58.000 0.045 0.000 0.940 4 F CB 2.077 41.039 39.000 -0.062 0.000 1.268 4 F HN 0.147 nan 8.300 nan 0.000 0.475 5 V N 3.139 123.245 119.914 0.320 0.000 2.304 5 V HA 0.240 4.360 4.120 -0.001 0.000 0.262 5 V C 0.827 177.014 176.094 0.154 0.000 1.061 5 V CA -0.280 62.146 62.300 0.210 0.000 0.872 5 V CB 0.514 32.475 31.823 0.232 0.000 1.077 5 V HN 0.738 nan 8.190 nan 0.000 0.480 6 R N 2.076 122.607 120.500 0.050 0.000 2.148 6 R HA 0.040 4.380 4.340 -0.001 0.000 0.223 6 R C 0.362 176.450 176.300 -0.353 0.000 1.088 6 R CA 0.515 56.566 56.100 -0.082 0.000 0.985 6 R CB 0.088 30.360 30.300 -0.047 0.000 0.880 6 R HN 0.550 nan 8.270 nan 0.000 0.451 7 N N 1.297 119.791 118.700 -0.343 0.000 3.124 7 N HA 0.240 4.980 4.740 -0.001 0.000 0.284 7 N C -0.952 173.971 175.510 -0.978 0.000 1.209 7 N CA 0.220 52.863 53.050 -0.678 0.000 1.149 7 N CB 1.197 39.653 38.487 -0.051 0.000 1.434 7 N HN 0.198 nan 8.380 nan 0.000 0.529 8 A N 0.432 122.343 122.820 -1.515 0.000 2.597 8 A HA 0.487 4.806 4.320 -0.001 0.000 0.292 8 A C -1.817 175.324 177.584 -0.738 0.000 1.057 8 A CA -0.901 50.601 52.037 -0.892 0.000 0.674 8 A CB 0.660 19.380 19.000 -0.466 0.000 1.278 8 A HN 0.333 nan 8.150 nan 0.000 0.416 9 W N 0.332 121.519 121.300 -0.188 0.000 2.316 9 W HA 0.640 5.300 4.660 -0.001 0.000 0.311 9 W C -0.665 175.864 176.519 0.017 0.000 1.217 9 W CA 0.580 57.980 57.345 0.092 0.000 1.199 9 W CB 0.833 30.355 29.460 0.104 0.000 1.202 9 W HN 0.590 nan 8.180 nan 0.000 0.528 10 Y N 0.952 121.580 120.300 0.547 0.000 2.536 10 Y HA 0.498 5.047 4.550 -0.001 0.000 0.347 10 Y C -0.074 175.886 175.900 0.099 0.000 1.000 10 Y CA -1.468 56.817 58.100 0.308 0.000 1.051 10 Y CB 1.206 39.702 38.460 0.061 0.000 1.259 10 Y HN -0.070 nan 8.280 nan 0.000 0.468 11 V N 2.491 122.293 119.914 -0.186 0.000 2.488 11 V HA 0.312 4.432 4.120 -0.001 0.000 0.277 11 V C 0.522 176.332 176.094 -0.473 0.000 1.046 11 V CA 0.422 62.287 62.300 -0.725 0.000 0.986 11 V CB 0.881 31.964 31.823 -1.233 0.000 0.989 11 V HN 1.047 nan 8.190 nan 0.000 0.475 12 A N 4.021 126.586 122.820 -0.426 0.000 2.140 12 A HA 0.819 5.138 4.320 -0.001 0.000 0.209 12 A C 0.815 178.222 177.584 -0.295 0.000 1.181 12 A CA 0.770 52.650 52.037 -0.261 0.000 0.824 12 A CB 0.270 19.167 19.000 -0.172 0.000 0.879 12 A HN 1.271 nan 8.150 nan 0.000 0.480 13 A N -1.390 121.130 122.820 -0.501 0.000 2.566 13 A HA 0.603 4.923 4.320 -0.001 0.000 0.290 13 A C -1.521 175.806 177.584 -0.429 0.000 1.071 13 A CA -0.573 51.263 52.037 -0.335 0.000 0.658 13 A CB 0.063 18.943 19.000 -0.200 0.000 1.285 13 A HN 0.244 nan 8.150 nan 0.000 0.427 14 L N 0.600 121.693 121.223 -0.218 0.000 2.343 14 L HA 0.394 4.734 4.340 -0.001 0.000 0.275 14 L C -1.654 175.125 176.870 -0.152 0.000 1.056 14 L CA -2.024 52.697 54.840 -0.198 0.000 0.804 14 L CB 1.752 43.758 42.059 -0.089 0.000 1.203 14 L HN 0.502 nan 8.230 nan 0.000 0.440 15 P HA -0.230 nan 4.420 nan 0.000 0.216 15 P C 1.153 178.409 177.300 -0.074 0.000 1.154 15 P CA 1.183 64.224 63.100 -0.099 0.000 0.865 15 P CB 0.085 31.735 31.700 -0.084 0.000 0.789 16 E N 0.458 120.617 120.200 -0.067 0.000 2.265 16 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 16 E C 1.351 177.920 176.600 -0.052 0.000 0.996 16 E CA 1.240 57.609 56.400 -0.051 0.000 0.832 16 E CB -0.897 28.777 29.700 -0.044 0.000 0.756 16 E HN 0.426 nan 8.360 nan 0.000 0.491 17 E N 0.711 120.870 120.200 -0.068 0.000 2.285 17 E HA 0.095 4.445 4.350 -0.001 0.000 0.194 17 E C 0.638 177.201 176.600 -0.061 0.000 0.997 17 E CA 0.140 56.495 56.400 -0.074 0.000 0.845 17 E CB 0.135 29.769 29.700 -0.109 0.000 0.782 17 E HN 0.263 nan 8.360 nan 0.000 0.491 18 L N 0.922 122.113 121.223 -0.054 0.000 2.357 18 L HA 0.319 4.659 4.340 -0.001 0.000 0.273 18 L C 0.426 177.292 176.870 -0.007 0.000 1.080 18 L CA -0.511 54.312 54.840 -0.029 0.000 0.803 18 L CB 1.348 43.383 42.059 -0.040 0.000 1.174 18 L HN 0.039 nan 8.230 nan 0.000 0.443 19 S N -0.236 115.478 115.700 0.024 0.000 2.714 19 S HA 0.193 4.663 4.470 -0.001 0.000 0.280 19 S C 0.215 174.860 174.600 0.076 0.000 1.200 19 S CA -0.859 57.361 58.200 0.033 0.000 0.900 19 S CB 1.236 64.445 63.200 0.014 0.000 1.235 19 S HN 0.603 nan 8.310 nan 0.000 0.512 20 E N 0.472 120.707 120.200 0.059 0.000 2.347 20 E HA 0.019 4.368 4.350 -0.001 0.000 0.196 20 E C 0.247 176.869 176.600 0.036 0.000 1.008 20 E CA 0.507 56.948 56.400 0.070 0.000 0.852 20 E CB 0.020 29.741 29.700 0.035 0.000 0.783 20 E HN 0.350 nan 8.360 nan 0.000 0.505 21 K N 2.171 122.587 120.400 0.026 0.000 2.267 21 K HA 0.170 4.490 4.320 -0.001 0.000 0.282 21 K C -2.629 173.983 176.600 0.021 0.000 1.078 21 K CA -2.260 54.029 56.287 0.003 0.000 0.903 21 K CB 0.880 33.378 32.500 -0.003 0.000 1.111 21 K HN -0.267 nan 8.250 nan 0.000 0.475 22 P HA -0.115 nan 4.420 nan 0.000 0.265 22 P C -1.202 176.111 177.300 0.022 0.000 1.187 22 P CA -0.225 62.898 63.100 0.038 0.000 0.766 22 P CB 0.423 32.103 31.700 -0.033 0.000 0.820 23 L N 3.287 124.529 121.223 0.032 0.000 2.305 23 L HA 0.662 5.002 4.340 -0.001 0.000 0.284 23 L C 0.080 176.936 176.870 -0.023 0.000 1.013 23 L CA -0.185 54.644 54.840 -0.018 0.000 0.819 23 L CB 0.925 42.955 42.059 -0.048 0.000 1.227 23 L HN 0.413 nan 8.230 nan 0.000 0.417 24 G N 4.383 113.162 108.800 -0.035 0.000 2.320 24 G HA2 0.600 4.560 3.960 -0.001 0.000 0.300 24 G HA3 0.600 4.560 3.960 -0.001 0.000 0.300 24 G C -0.852 174.014 174.900 -0.056 0.000 1.126 24 G CA -0.506 44.573 45.100 -0.035 0.000 0.896 24 G HN 0.765 nan 8.290 nan 0.000 0.436 25 R N 1.069 121.528 120.500 -0.068 0.000 2.626 25 R HA 0.527 4.867 4.340 -0.001 0.000 0.274 25 R C -0.822 175.444 176.300 -0.058 0.000 1.031 25 R CA -0.486 55.568 56.100 -0.077 0.000 0.898 25 R CB 1.665 31.861 30.300 -0.173 0.000 1.222 25 R HN 0.450 nan 8.270 nan 0.000 0.455 26 T N 4.864 119.434 114.554 0.027 0.000 2.767 26 T HA 0.504 4.853 4.350 -0.001 0.000 0.288 26 T C -0.496 174.230 174.700 0.044 0.000 0.963 26 T CA -0.345 61.761 62.100 0.011 0.000 1.019 26 T CB 0.550 69.433 68.868 0.025 0.000 0.923 26 T HN 0.232 nan 8.240 nan 0.000 0.468 27 I N 4.632 125.128 120.570 -0.123 0.000 2.447 27 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 27 I C 0.482 176.356 176.117 -0.405 0.000 1.023 27 I CA -0.868 60.297 61.300 -0.225 0.000 1.083 27 I CB 1.472 39.310 38.000 -0.271 0.000 1.245 27 I HN 0.723 nan 8.210 nan 0.000 0.434 28 L N 6.700 127.533 121.223 -0.649 0.000 3.677 28 L HA -0.259 4.081 4.340 -0.001 0.000 0.464 28 L C 0.105 176.658 176.870 -0.529 0.000 1.278 28 L CA 0.376 54.559 54.840 -1.094 0.000 0.806 28 L CB -1.590 39.893 42.059 -0.961 0.000 1.610 28 L HN 0.766 nan 8.230 nan 0.000 0.867 29 D N -1.532 118.706 120.400 -0.270 0.000 3.077 29 D HA -0.144 4.496 4.640 -0.001 0.000 0.217 29 D C 0.540 176.808 176.300 -0.053 0.000 1.162 29 D CA 1.840 55.815 54.000 -0.042 0.000 0.943 29 D CB -0.611 40.265 40.800 0.126 0.000 1.122 29 D HN 0.611 nan 8.370 nan 0.000 0.413 30 T N 1.641 116.124 114.554 -0.119 0.000 2.772 30 T HA 0.422 4.771 4.350 -0.001 0.000 0.288 30 T C -2.393 172.235 174.700 -0.121 0.000 0.994 30 T CA -1.184 60.858 62.100 -0.097 0.000 0.951 30 T CB 2.716 71.507 68.868 -0.128 0.000 0.933 30 T HN -0.085 nan 8.240 nan 0.000 0.447 31 P HA 0.360 nan 4.420 nan 0.000 0.282 31 P C -0.899 176.352 177.300 -0.080 0.000 1.274 31 P CA -0.393 62.670 63.100 -0.062 0.000 0.770 31 P CB 0.834 32.517 31.700 -0.027 0.000 0.867 32 L N 2.658 123.815 121.223 -0.111 0.000 2.333 32 L HA 0.766 5.105 4.340 -0.001 0.000 0.269 32 L C 0.379 177.227 176.870 -0.038 0.000 1.010 32 L CA -1.173 53.598 54.840 -0.115 0.000 0.818 32 L CB 2.074 43.998 42.059 -0.226 0.000 1.306 32 L HN 0.303 nan 8.230 nan 0.000 0.430 33 A N 3.472 126.306 122.820 0.023 0.000 2.285 33 A HA 0.742 5.061 4.320 -0.001 0.000 0.310 33 A C -0.837 176.841 177.584 0.157 0.000 1.266 33 A CA -0.381 51.707 52.037 0.085 0.000 0.832 33 A CB 0.343 19.408 19.000 0.109 0.000 1.163 33 A HN 0.598 nan 8.150 nan 0.000 0.499 34 L N 3.588 124.880 121.223 0.115 0.000 2.322 34 L HA 0.773 5.113 4.340 -0.001 0.000 0.281 34 L C -0.519 176.463 176.870 0.186 0.000 1.014 34 L CA -0.816 54.071 54.840 0.079 0.000 0.815 34 L CB 1.098 43.141 42.059 -0.028 0.000 1.247 34 L HN 0.838 nan 8.230 nan 0.000 0.421 35 Y N 0.682 120.978 120.300 -0.007 0.000 2.656 35 Y HA 0.598 5.147 4.550 -0.001 0.000 0.334 35 Y C -1.185 174.717 175.900 0.003 0.000 1.179 35 Y CA -1.409 56.688 58.100 -0.004 0.000 1.050 35 Y CB 1.414 39.880 38.460 0.010 0.000 1.308 35 Y HN 0.468 nan 8.280 nan 0.000 0.456 36 R N 2.587 123.148 120.500 0.101 0.000 2.255 36 R HA 0.382 4.722 4.340 -0.001 0.000 0.326 36 R C -0.885 175.484 176.300 0.115 0.000 0.986 36 R CA -0.422 55.688 56.100 0.016 0.000 0.847 36 R CB 1.131 31.440 30.300 0.015 0.000 1.111 36 R HN 0.942 nan 8.270 nan 0.000 0.452 37 Q N 4.698 124.531 119.800 0.055 0.000 2.471 37 Q HA 0.107 4.447 4.340 -0.001 0.000 0.223 37 Q C -1.467 174.570 176.000 0.061 0.000 1.045 37 Q CA -1.668 54.205 55.803 0.117 0.000 0.956 37 Q CB 0.612 29.396 28.738 0.077 0.000 1.249 37 Q HN 0.494 nan 8.270 nan 0.000 0.549 38 P HA -0.212 nan 4.420 nan 0.000 0.219 38 P C 0.286 177.590 177.300 0.007 0.000 1.146 38 P CA 1.537 64.645 63.100 0.013 0.000 0.808 38 P CB 0.063 31.757 31.700 -0.011 0.000 0.779 39 D N -1.368 119.037 120.400 0.009 0.000 2.349 39 D HA 0.063 4.703 4.640 -0.001 0.000 0.224 39 D C 1.485 177.786 176.300 0.001 0.000 1.029 39 D CA 0.680 54.682 54.000 0.004 0.000 0.879 39 D CB -0.947 39.858 40.800 0.007 0.000 0.906 39 D HN 0.289 nan 8.370 nan 0.000 0.528 40 G N -0.712 108.089 108.800 0.002 0.000 2.176 40 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 40 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 40 G C 0.133 175.024 174.900 -0.015 0.000 0.979 40 G CA 0.176 45.273 45.100 -0.005 0.000 0.641 40 G HN 0.391 nan 8.290 nan 0.000 0.530 41 V N 1.412 121.315 119.914 -0.018 0.000 2.498 41 V HA 0.516 4.635 4.120 -0.001 0.000 0.279 41 V C 1.161 177.212 176.094 -0.072 0.000 1.048 41 V CA -0.663 61.618 62.300 -0.032 0.000 0.967 41 V CB 1.735 33.547 31.823 -0.019 0.000 0.988 41 V HN 0.229 nan 8.190 nan 0.000 0.473 42 V N 4.223 124.087 119.914 -0.083 0.000 2.686 42 V HA 0.624 4.744 4.120 -0.001 0.000 0.295 42 V C 0.575 176.551 176.094 -0.197 0.000 1.055 42 V CA 0.072 62.285 62.300 -0.144 0.000 1.050 42 V CB 1.315 33.080 31.823 -0.097 0.000 0.984 42 V HN 1.062 nan 8.190 nan 0.000 0.482 43 A N 3.860 126.440 122.820 -0.400 0.000 2.401 43 A HA 0.944 5.264 4.320 -0.001 0.000 0.310 43 A C -0.372 177.041 177.584 -0.285 0.000 1.075 43 A CA -0.359 51.441 52.037 -0.394 0.000 0.746 43 A CB 1.833 20.424 19.000 -0.681 0.000 1.277 43 A HN 1.390 nan 8.150 nan 0.000 0.425 44 A N 2.100 124.892 122.820 -0.046 0.000 2.457 44 A HA 0.657 4.977 4.320 -0.001 0.000 0.283 44 A C -0.939 176.780 177.584 0.225 0.000 1.166 44 A CA -0.250 51.828 52.037 0.068 0.000 0.740 44 A CB 0.276 19.325 19.000 0.082 0.000 1.181 44 A HN 0.766 nan 8.150 nan 0.000 0.446 45 L N 1.916 123.273 121.223 0.223 0.000 2.333 45 L HA 0.552 4.892 4.340 -0.001 0.000 0.269 45 L C -0.229 176.791 176.870 0.251 0.000 1.010 45 L CA -1.254 53.738 54.840 0.255 0.000 0.818 45 L CB 1.722 43.882 42.059 0.168 0.000 1.306 45 L HN 0.670 nan 8.230 nan 0.000 0.430 46 L N 1.467 122.881 121.223 0.318 0.000 2.513 46 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 46 L C 0.490 177.415 176.870 0.091 0.000 1.187 46 L CA 0.420 55.421 54.840 0.269 0.000 0.895 46 L CB 0.082 42.284 42.059 0.238 0.000 1.147 46 L HN 0.493 nan 8.230 nan 0.000 0.483 47 D N 5.921 126.352 120.400 0.051 0.000 2.982 47 D HA 0.168 4.808 4.640 -0.001 0.000 0.238 47 D C -0.620 175.697 176.300 0.028 0.000 1.168 47 D CA 0.443 54.458 54.000 0.024 0.000 0.947 47 D CB -0.661 40.144 40.800 0.009 0.000 1.147 47 D HN 0.459 nan 8.370 nan 0.000 0.450 48 I N 0.909 121.499 120.570 0.033 0.000 2.560 48 I HA 0.081 4.251 4.170 -0.001 0.000 0.283 48 I C -0.263 175.920 176.117 0.110 0.000 1.115 48 I CA -0.949 60.398 61.300 0.078 0.000 1.066 48 I CB 1.623 39.643 38.000 0.033 0.000 1.221 48 I HN 0.000 nan 8.210 nan 0.000 0.450 49 C N 8.124 127.521 119.300 0.163 0.000 2.634 49 C HA 0.152 4.612 4.460 -0.001 0.000 0.418 49 C C -0.797 174.371 174.990 0.297 0.000 1.373 49 C CA -0.775 58.349 59.018 0.177 0.000 1.756 49 C CB 0.454 28.353 27.740 0.266 0.000 2.589 49 C HN 0.609 nan 8.230 nan 0.000 0.602 50 P HA -0.127 nan 4.420 nan 0.000 0.221 50 P C 1.271 178.722 177.300 0.250 0.000 1.145 50 P CA 1.418 64.693 63.100 0.291 0.000 0.795 50 P CB -0.225 31.633 31.700 0.264 0.000 0.775 51 H N 0.003 119.140 119.070 0.112 0.000 2.265 51 H HA 0.119 4.675 4.556 -0.000 0.000 0.305 51 H C 0.990 176.172 175.328 -0.243 0.000 1.054 51 H CA 1.092 57.120 56.048 -0.033 0.000 1.296 51 H CB 0.317 30.082 29.762 0.005 0.000 1.395 51 H HN -0.108 nan 8.280 nan 0.000 0.502 52 R N -0.916 119.323 120.500 -0.434 0.000 2.629 52 R HA 0.113 4.452 4.340 -0.001 0.000 0.408 52 R C -0.582 175.506 176.300 -0.353 0.000 1.057 52 R CA 0.061 55.754 56.100 -0.678 0.000 1.119 52 R CB 0.665 30.627 30.300 -0.565 0.000 1.403 52 R HN 0.435 nan 8.270 nan 0.000 0.576 53 F N -1.069 118.935 119.950 0.090 0.000 2.884 53 F HA -0.287 4.240 4.527 -0.001 0.000 0.294 53 F C 0.712 176.566 175.800 0.090 0.000 0.723 53 F CA -0.015 58.034 58.000 0.082 0.000 1.294 53 F CB -1.765 37.267 39.000 0.053 0.000 1.551 53 F HN 0.158 nan 8.300 nan 0.000 0.363 54 A N 1.330 124.322 122.820 0.287 0.000 2.406 54 A HA 0.450 4.770 4.320 -0.001 0.000 0.243 54 A C -1.795 175.868 177.584 0.131 0.000 1.082 54 A CA -0.830 51.317 52.037 0.184 0.000 0.786 54 A CB -0.063 19.067 19.000 0.217 0.000 1.029 54 A HN 0.048 nan 8.150 nan 0.000 0.495 55 P HA 0.162 nan 4.420 nan 0.000 0.280 55 P C 0.471 177.795 177.300 0.039 0.000 1.300 55 P CA -0.034 63.091 63.100 0.042 0.000 0.785 55 P CB 0.644 32.352 31.700 0.013 0.000 0.874 56 L N 2.826 124.069 121.223 0.033 0.000 2.191 56 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 56 L C 2.473 179.342 176.870 -0.001 0.000 1.103 56 L CA 1.772 56.625 54.840 0.021 0.000 0.769 56 L CB -0.832 41.211 42.059 -0.027 0.000 0.908 56 L HN 0.393 nan 8.230 nan 0.000 0.438 57 S N -1.642 114.058 115.700 0.001 0.000 2.474 57 S HA -0.144 4.326 4.470 -0.001 0.000 0.235 57 S C 1.227 175.818 174.600 -0.016 0.000 0.997 57 S CA 0.962 59.157 58.200 -0.007 0.000 0.949 57 S CB -0.256 62.944 63.200 -0.001 0.000 0.766 57 S HN 0.360 nan 8.310 nan 0.000 0.517 58 D N 1.674 122.069 120.400 -0.010 0.000 2.339 58 D HA 0.302 4.941 4.640 -0.001 0.000 0.217 58 D C 1.017 177.311 176.300 -0.010 0.000 1.050 58 D CA 0.299 54.290 54.000 -0.014 0.000 0.856 58 D CB 0.085 40.875 40.800 -0.017 0.000 0.922 58 D HN 0.532 nan 8.370 nan 0.000 0.518 59 G N 0.425 109.220 108.800 -0.009 0.000 2.532 59 G HA2 0.621 4.580 3.960 -0.001 0.000 0.291 59 G HA3 0.621 4.580 3.960 -0.001 0.000 0.291 59 G C 0.072 174.953 174.900 -0.030 0.000 1.349 59 G CA -0.559 44.540 45.100 -0.001 0.000 1.038 59 G HN 0.184 nan 8.290 nan 0.000 0.518 60 I N -3.111 117.445 120.570 -0.023 0.000 3.042 60 I HA 0.645 4.814 4.170 -0.001 0.000 0.310 60 I C -1.235 174.853 176.117 -0.048 0.000 1.117 60 I CA -1.282 59.994 61.300 -0.039 0.000 1.003 60 I CB 2.047 40.038 38.000 -0.016 0.000 1.228 60 I HN 0.194 nan 8.210 nan 0.000 0.443 61 L N 3.437 124.623 121.223 -0.061 0.000 2.349 61 L HA 0.446 4.786 4.340 -0.001 0.000 0.275 61 L C -0.287 176.570 176.870 -0.022 0.000 1.115 61 L CA -0.025 54.782 54.840 -0.055 0.000 0.820 61 L CB 1.402 43.428 42.059 -0.056 0.000 1.135 61 L HN 0.407 nan 8.230 nan 0.000 0.445 62 V N 4.784 124.698 119.914 0.000 0.000 2.380 62 V HA 0.365 4.485 4.120 -0.001 0.000 0.286 62 V C -0.207 175.875 176.094 -0.019 0.000 1.015 62 V CA -0.844 61.460 62.300 0.007 0.000 0.834 62 V CB 1.113 32.962 31.823 0.044 0.000 1.009 62 V HN 0.860 nan 8.190 nan 0.000 0.428 63 N N 4.169 122.827 118.700 -0.069 0.000 2.740 63 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 63 N C 1.177 176.461 175.510 -0.377 0.000 1.062 63 N CA 1.320 54.289 53.050 -0.134 0.000 0.704 63 N CB -1.041 37.417 38.487 -0.048 0.000 0.968 63 N HN 1.492 nan 8.380 nan 0.000 0.547 64 G N -1.336 107.298 108.800 -0.276 0.000 2.184 64 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.264 64 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.264 64 G C -0.157 174.546 174.900 -0.328 0.000 0.975 64 G CA 0.934 45.852 45.100 -0.304 0.000 0.642 64 G HN 0.790 nan 8.290 nan 0.000 0.536 65 H N -1.140 117.967 119.070 0.062 0.000 2.492 65 H HA 0.616 5.172 4.556 -0.001 0.000 0.345 65 H C -0.084 175.266 175.328 0.036 0.000 1.136 65 H CA -1.114 54.985 56.048 0.085 0.000 1.202 65 H CB 1.950 31.756 29.762 0.073 0.000 1.524 65 H HN 0.181 nan 8.280 nan 0.000 0.506 66 L N 2.672 123.982 121.223 0.146 0.000 2.361 66 L HA 0.099 4.438 4.340 -0.001 0.000 0.278 66 L C -0.001 176.977 176.870 0.180 0.000 1.113 66 L CA 0.211 55.046 54.840 -0.008 0.000 0.849 66 L CB 0.469 42.412 42.059 -0.192 0.000 1.155 66 L HN 0.664 nan 8.230 nan 0.000 0.452 67 Q N 5.273 125.144 119.800 0.117 0.000 2.278 67 Q HA 0.231 4.570 4.340 -0.001 0.000 0.257 67 Q C -0.722 175.383 176.000 0.174 0.000 0.928 67 Q CA -0.697 55.200 55.803 0.157 0.000 0.932 67 Q CB 1.240 30.041 28.738 0.105 0.000 1.221 67 Q HN 0.870 nan 8.270 nan 0.000 0.434 68 C N 7.002 126.460 119.300 0.265 0.000 2.634 68 C HA 0.216 4.676 4.460 -0.001 0.000 0.418 68 C C -0.914 174.185 174.990 0.182 0.000 1.373 68 C CA -1.325 57.846 59.018 0.254 0.000 1.756 68 C CB 0.193 28.151 27.740 0.363 0.000 2.589 68 C HN 0.781 nan 8.230 nan 0.000 0.602 69 P HA -0.094 nan 4.420 nan 0.000 0.237 69 P C 0.972 178.342 177.300 0.117 0.000 1.178 69 P CA 1.416 64.570 63.100 0.090 0.000 0.766 69 P CB -0.067 31.655 31.700 0.037 0.000 0.876 70 Y N 0.446 120.731 120.300 -0.026 0.000 2.190 70 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 70 Y C 1.406 177.086 175.900 -0.368 0.000 1.115 70 Y CA 0.859 58.832 58.100 -0.211 0.000 1.107 70 Y CB 0.197 38.548 38.460 -0.181 0.000 1.033 70 Y HN 0.021 nan 8.280 nan 0.000 0.502 71 H N -1.303 117.913 119.070 0.242 0.000 2.662 71 H HA 0.284 4.840 4.556 -0.001 0.000 0.268 71 H C 0.908 176.385 175.328 0.249 0.000 1.152 71 H CA 0.428 56.586 56.048 0.182 0.000 1.072 71 H CB 1.005 30.789 29.762 0.035 0.000 1.660 71 H HN 0.535 nan 8.280 nan 0.000 0.584 72 G N 0.945 109.889 108.800 0.239 0.000 2.162 72 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 72 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 72 G C 0.188 175.128 174.900 0.067 0.000 0.976 72 G CA -0.052 45.132 45.100 0.140 0.000 0.655 72 G HN 0.306 nan 8.290 nan 0.000 0.533 73 L N 0.477 121.750 121.223 0.082 0.000 2.485 73 L HA 0.334 4.673 4.340 -0.001 0.000 0.275 73 L C 0.736 177.486 176.870 -0.199 0.000 1.207 73 L CA 0.475 55.237 54.840 -0.130 0.000 0.855 73 L CB 0.407 42.400 42.059 -0.111 0.000 1.114 73 L HN 0.298 nan 8.230 nan 0.000 0.485 74 E N 2.618 122.579 120.200 -0.399 0.000 2.212 74 E HA 0.574 4.924 4.350 -0.001 0.000 0.268 74 E C -1.461 174.809 176.600 -0.549 0.000 0.902 74 E CA -0.560 55.699 56.400 -0.234 0.000 0.779 74 E CB 2.009 31.704 29.700 -0.008 0.000 1.172 74 E HN 0.205 nan 8.360 nan 0.000 0.409 75 F N 0.897 120.901 119.950 0.090 0.000 2.577 75 F HA 0.262 4.789 4.527 -0.001 0.000 0.318 75 F C 0.147 176.043 175.800 0.161 0.000 1.065 75 F CA -1.117 56.939 58.000 0.093 0.000 0.929 75 F CB 1.363 40.435 39.000 0.120 0.000 1.237 75 F HN 0.389 nan 8.300 nan 0.000 0.468 76 D N -0.293 120.299 120.400 0.320 0.000 2.437 76 D HA 0.378 5.017 4.640 -0.001 0.000 0.259 76 D C 1.310 177.801 176.300 0.319 0.000 1.118 76 D CA -0.634 53.564 54.000 0.329 0.000 1.017 76 D CB 0.698 41.628 40.800 0.217 0.000 1.120 76 D HN 0.618 nan 8.370 nan 0.000 0.541 77 G N -1.016 107.943 108.800 0.264 0.000 2.499 77 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.221 77 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.221 77 G C 1.222 176.201 174.900 0.131 0.000 1.109 77 G CA 0.570 45.771 45.100 0.169 0.000 0.749 77 G HN 0.645 nan 8.290 nan 0.000 0.568 78 G N -0.933 107.948 108.800 0.135 0.000 3.042 78 G HA2 0.389 4.349 3.960 -0.001 0.000 0.212 78 G HA3 0.389 4.349 3.960 -0.001 0.000 0.212 78 G C 1.208 176.178 174.900 0.116 0.000 1.166 78 G CA 0.465 45.627 45.100 0.103 0.000 0.767 78 G HN 1.353 nan 8.290 nan 0.000 0.546 79 G N -0.813 108.091 108.800 0.173 0.000 2.176 79 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 79 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 79 G C 0.295 175.356 174.900 0.267 0.000 0.979 79 G CA 0.355 45.569 45.100 0.191 0.000 0.641 79 G HN 0.756 nan 8.290 nan 0.000 0.530 80 Q N 0.212 120.141 119.800 0.214 0.000 2.304 80 Q HA 0.440 4.780 4.340 -0.001 0.000 0.260 80 Q C 0.730 176.827 176.000 0.161 0.000 0.965 80 Q CA -0.289 55.613 55.803 0.164 0.000 0.898 80 Q CB 0.674 29.463 28.738 0.084 0.000 1.196 80 Q HN 0.582 nan 8.270 nan 0.000 0.402 81 C N 5.474 124.822 119.300 0.080 0.000 2.555 81 C HA 0.261 4.721 4.460 -0.001 0.000 0.385 81 C C 1.423 176.301 174.990 -0.187 0.000 1.296 81 C CA -0.210 58.677 59.018 -0.219 0.000 1.757 81 C CB -0.981 26.613 27.740 -0.243 0.000 2.445 81 C HN 0.802 nan 8.230 nan 0.000 0.571 82 V N 3.451 123.217 119.914 -0.246 0.000 3.660 82 V HA 0.356 4.476 4.120 -0.001 0.000 0.276 82 V C 0.645 176.664 176.094 -0.125 0.000 1.317 82 V CA 0.622 62.796 62.300 -0.210 0.000 1.097 82 V CB -1.063 30.534 31.823 -0.378 0.000 0.863 82 V HN 0.949 nan 8.190 nan 0.000 0.438 83 H N 1.108 120.007 119.070 -0.285 0.000 3.137 83 H HA 0.412 4.968 4.556 -0.001 0.000 0.336 83 H C -1.924 173.270 175.328 -0.224 0.000 1.055 83 H CA -0.379 55.538 56.048 -0.218 0.000 1.349 83 H CB 1.935 31.588 29.762 -0.181 0.000 1.939 83 H HN 0.332 nan 8.280 nan 0.000 0.487 84 N N 6.582 124.883 118.700 -0.666 0.000 2.524 84 N HA 0.207 4.946 4.740 -0.001 0.000 0.261 84 N C -2.176 172.888 175.510 -0.744 0.000 0.998 84 N CA -2.201 50.508 53.050 -0.569 0.000 0.915 84 N CB 1.947 40.260 38.487 -0.290 0.000 1.187 84 N HN 0.374 nan 8.380 nan 0.000 0.507 85 P HA 0.034 nan 4.420 nan 0.000 0.245 85 P C -0.666 176.269 177.300 -0.608 0.000 1.212 85 P CA 0.513 63.204 63.100 -0.682 0.000 0.774 85 P CB 0.035 31.400 31.700 -0.558 0.000 0.999 86 H N -0.191 118.762 119.070 -0.195 0.000 2.472 86 H HA 0.408 4.963 4.556 -0.001 0.000 0.338 86 H C 1.506 176.759 175.328 -0.124 0.000 1.133 86 H CA 0.303 56.264 56.048 -0.145 0.000 1.216 86 H CB 1.305 30.961 29.762 -0.177 0.000 1.497 86 H HN 0.090 nan 8.280 nan 0.000 0.500 87 G N 2.924 111.740 108.800 0.027 0.000 2.611 87 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.301 87 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.301 87 G C 0.937 175.820 174.900 -0.028 0.000 1.233 87 G CA 0.826 45.920 45.100 -0.009 0.000 0.993 87 G HN 0.774 nan 8.290 nan 0.000 0.553 88 N N 1.924 120.605 118.700 -0.032 0.000 2.571 88 N HA 0.363 5.103 4.740 -0.001 0.000 0.189 88 N C 1.790 177.273 175.510 -0.046 0.000 1.154 88 N CA 1.643 54.673 53.050 -0.033 0.000 0.907 88 N CB -0.233 38.237 38.487 -0.028 0.000 0.977 88 N HN 2.318 nan 8.380 nan 0.000 0.449 89 G N -1.249 107.511 108.800 -0.067 0.000 2.179 89 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 89 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 89 G C 0.289 175.134 174.900 -0.090 0.000 1.010 89 G CA 0.223 45.261 45.100 -0.104 0.000 0.736 89 G HN 0.842 nan 8.290 nan 0.000 0.513 90 A N -0.315 122.463 122.820 -0.070 0.000 2.483 90 A HA 0.650 4.970 4.320 -0.001 0.000 0.238 90 A C 0.946 178.487 177.584 -0.071 0.000 1.070 90 A CA 0.397 52.400 52.037 -0.058 0.000 0.770 90 A CB 0.254 19.227 19.000 -0.044 0.000 1.008 90 A HN 0.615 nan 8.150 nan 0.000 0.497 91 R N 2.197 122.662 120.500 -0.057 0.000 2.585 91 R HA 0.267 4.607 4.340 -0.001 0.000 0.278 91 R C -2.608 173.673 176.300 -0.031 0.000 1.663 91 R CA -1.249 54.816 56.100 -0.059 0.000 1.592 91 R CB 0.735 30.992 30.300 -0.072 0.000 1.200 91 R HN 0.672 nan 8.270 nan 0.000 0.611 92 P HA 0.059 nan 4.420 nan 0.000 0.272 92 P C 0.557 177.864 177.300 0.011 0.000 1.230 92 P CA -0.130 62.967 63.100 -0.005 0.000 0.788 92 P CB 1.015 32.712 31.700 -0.005 0.000 0.949 93 A N 1.870 124.701 122.820 0.018 0.000 2.024 93 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 93 A C 2.134 179.748 177.584 0.050 0.000 1.164 93 A CA 1.948 54.004 52.037 0.032 0.000 0.643 93 A CB -1.496 17.520 19.000 0.026 0.000 0.806 93 A HN 0.691 nan 8.150 nan 0.000 0.451 94 S N -0.409 115.319 115.700 0.046 0.000 2.500 94 S HA 0.026 4.495 4.470 -0.001 0.000 0.239 94 S C 1.375 176.033 174.600 0.095 0.000 0.989 94 S CA 1.085 59.324 58.200 0.064 0.000 0.951 94 S CB -0.487 62.745 63.200 0.052 0.000 0.759 94 S HN 0.495 nan 8.310 nan 0.000 0.523 95 L N 0.828 122.107 121.223 0.094 0.000 2.592 95 L HA 0.228 4.568 4.340 -0.001 0.000 0.227 95 L C 0.174 177.200 176.870 0.261 0.000 1.127 95 L CA -0.216 54.711 54.840 0.145 0.000 0.884 95 L CB -0.416 41.677 42.059 0.057 0.000 1.065 95 L HN 0.247 nan 8.230 nan 0.000 0.457 96 N N 0.495 119.315 118.700 0.200 0.000 2.525 96 N HA 0.147 4.887 4.740 -0.001 0.000 0.271 96 N C -0.446 175.185 175.510 0.201 0.000 1.194 96 N CA 0.054 53.248 53.050 0.240 0.000 0.964 96 N CB 2.649 41.219 38.487 0.138 0.000 1.126 96 N HN -0.197 nan 8.380 nan 0.000 0.452 97 V N 1.532 121.543 119.914 0.162 0.000 2.630 97 V HA 0.309 4.428 4.120 -0.001 0.000 0.305 97 V C 0.405 176.499 176.094 -0.000 0.000 1.046 97 V CA -0.988 61.310 62.300 -0.003 0.000 0.934 97 V CB 1.540 33.189 31.823 -0.290 0.000 1.003 97 V HN 0.665 nan 8.190 nan 0.000 0.451 98 R N 3.432 123.916 120.500 -0.027 0.000 2.570 98 R HA 0.269 4.609 4.340 -0.001 0.000 0.277 98 R C -0.228 176.013 176.300 -0.098 0.000 1.039 98 R CA 0.425 56.462 56.100 -0.106 0.000 1.065 98 R CB 0.511 30.702 30.300 -0.181 0.000 0.964 98 R HN 0.791 nan 8.270 nan 0.000 0.428 99 S N 3.404 119.013 115.700 -0.151 0.000 2.503 99 S HA 0.571 5.040 4.470 -0.001 0.000 0.301 99 S C -1.301 173.201 174.600 -0.165 0.000 1.087 99 S CA -0.727 57.457 58.200 -0.026 0.000 1.042 99 S CB 0.632 63.854 63.200 0.036 0.000 1.043 99 S HN 0.427 nan 8.310 nan 0.000 0.489 100 F N 3.214 123.199 119.950 0.059 0.000 2.450 100 F HA 0.491 5.018 4.527 -0.000 0.000 0.332 100 F C -2.040 173.828 175.800 0.113 0.000 1.093 100 F CA -2.140 55.910 58.000 0.084 0.000 1.003 100 F CB 0.992 40.041 39.000 0.083 0.000 1.151 100 F HN 0.369 nan 8.300 nan 0.000 0.474 101 P HA 0.138 nan 4.420 nan 0.000 0.264 101 P C -1.087 176.477 177.300 0.439 0.000 1.193 101 P CA 0.069 63.337 63.100 0.280 0.000 0.763 101 P CB 0.939 32.743 31.700 0.175 0.000 0.810 102 V N 4.695 124.832 119.914 0.372 0.000 2.808 102 V HA 0.585 4.705 4.120 -0.001 0.000 0.308 102 V C -1.350 174.878 176.094 0.224 0.000 1.099 102 V CA -0.715 61.792 62.300 0.345 0.000 0.920 102 V CB 2.509 34.445 31.823 0.187 0.000 1.014 102 V HN 0.165 nan 8.190 nan 0.000 0.425 103 V N 5.542 125.561 119.914 0.173 0.000 2.623 103 V HA 0.493 4.613 4.120 -0.001 0.000 0.304 103 V C -0.393 175.741 176.094 0.067 0.000 1.054 103 V CA -0.565 61.749 62.300 0.023 0.000 0.882 103 V CB 1.817 33.512 31.823 -0.214 0.000 1.002 103 V HN 0.995 nan 8.190 nan 0.000 0.424 104 E N 5.382 125.597 120.200 0.026 0.000 2.115 104 E HA 0.633 4.982 4.350 -0.001 0.000 0.282 104 E C -0.403 176.215 176.600 0.031 0.000 0.987 104 E CA -0.536 55.875 56.400 0.019 0.000 0.797 104 E CB 0.921 30.611 29.700 -0.017 0.000 1.086 104 E HN 0.644 nan 8.360 nan 0.000 0.397 105 R N 3.714 124.269 120.500 0.092 0.000 2.604 105 R HA 0.146 4.486 4.340 -0.001 0.000 0.270 105 R C -1.117 175.259 176.300 0.127 0.000 1.052 105 R CA -0.389 55.762 56.100 0.084 0.000 0.902 105 R CB 1.022 31.346 30.300 0.041 0.000 1.233 105 R HN 0.574 nan 8.270 nan 0.000 0.455 106 D N 2.574 123.023 120.400 0.082 0.000 2.751 106 D HA -0.241 4.398 4.640 -0.001 0.000 0.233 106 D C 0.063 176.383 176.300 0.033 0.000 1.149 106 D CA 1.552 55.607 54.000 0.091 0.000 0.682 106 D CB -1.070 39.847 40.800 0.195 0.000 1.068 106 D HN 1.007 nan 8.370 nan 0.000 0.429 107 A N -1.403 121.412 122.820 -0.009 0.000 2.822 107 A HA -0.191 4.128 4.320 -0.001 0.000 0.287 107 A C 0.184 177.684 177.584 -0.141 0.000 1.479 107 A CA 1.404 53.405 52.037 -0.060 0.000 0.779 107 A CB -1.661 17.312 19.000 -0.046 0.000 1.022 107 A HN 0.505 nan 8.150 nan 0.000 0.532 108 L N -0.891 120.228 121.223 -0.173 0.000 2.424 108 L HA 0.647 4.986 4.340 -0.001 0.000 0.258 108 L C -0.314 176.336 176.870 -0.367 0.000 0.995 108 L CA -1.122 53.477 54.840 -0.402 0.000 0.821 108 L CB 1.920 43.596 42.059 -0.639 0.000 1.383 108 L HN 0.195 nan 8.230 nan 0.000 0.410 109 I N 1.163 121.445 120.570 -0.481 0.000 2.330 109 I HA 0.224 4.393 4.170 -0.001 0.000 0.286 109 I C -0.859 175.064 176.117 -0.323 0.000 1.025 109 I CA -0.432 60.697 61.300 -0.285 0.000 1.197 109 I CB 0.659 38.523 38.000 -0.227 0.000 1.358 109 I HN 0.492 nan 8.210 nan 0.000 0.467 110 W N 7.184 128.438 121.300 -0.077 0.000 2.438 110 W HA 0.636 5.296 4.660 -0.000 0.000 0.324 110 W C 0.100 176.797 176.519 0.296 0.000 1.119 110 W CA -0.281 57.098 57.345 0.056 0.000 1.221 110 W CB 1.254 30.683 29.460 -0.052 0.000 1.253 110 W HN 0.214 nan 8.180 nan 0.000 0.555 111 I N 2.284 123.258 120.570 0.674 0.000 2.730 111 I HA 0.266 4.435 4.170 -0.001 0.000 0.298 111 I C -1.073 175.358 176.117 0.522 0.000 1.089 111 I CA -1.140 60.502 61.300 0.570 0.000 1.041 111 I CB 2.386 40.516 38.000 0.218 0.000 1.235 111 I HN 0.413 nan 8.210 nan 0.000 0.423 112 W N 7.951 129.276 121.300 0.043 0.000 2.282 112 W HA 0.370 5.029 4.660 -0.000 0.000 0.322 112 W C -2.251 174.296 176.519 0.046 0.000 1.011 112 W CA -1.899 55.274 57.345 -0.287 0.000 1.392 112 W CB 1.737 30.683 29.460 -0.857 0.000 1.215 112 W HN 0.337 nan 8.180 nan 0.000 0.394 113 P HA 0.065 nan 4.420 nan 0.000 0.245 113 P C 0.827 178.163 177.300 0.059 0.000 1.206 113 P CA 0.591 63.737 63.100 0.077 0.000 0.781 113 P CB 0.971 32.588 31.700 -0.138 0.000 0.994 114 G N 0.232 108.893 108.800 -0.231 0.000 2.882 114 G HA2 0.069 4.029 3.960 -0.001 0.000 0.164 114 G HA3 0.069 4.029 3.960 -0.001 0.000 0.164 114 G C -0.644 174.395 174.900 0.231 0.000 1.429 114 G CA -0.181 44.883 45.100 -0.060 0.000 1.059 114 G HN -0.014 nan 8.290 nan 0.000 0.581 115 D N 1.442 122.023 120.400 0.300 0.000 2.368 115 D HA 0.081 4.720 4.640 -0.001 0.000 0.268 115 D C -0.840 175.647 176.300 0.312 0.000 1.298 115 D CA -1.541 52.613 54.000 0.256 0.000 0.938 115 D CB 1.452 42.369 40.800 0.196 0.000 1.101 115 D HN -0.033 nan 8.370 nan 0.000 0.509 116 P HA -0.145 nan 4.420 nan 0.000 0.221 116 P C 0.902 178.107 177.300 -0.160 0.000 1.145 116 P CA 0.715 63.794 63.100 -0.035 0.000 0.795 116 P CB 0.217 31.893 31.700 -0.041 0.000 0.775 117 A N -0.362 122.409 122.820 -0.082 0.000 2.119 117 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 117 A C 2.156 179.651 177.584 -0.149 0.000 1.153 117 A CA 0.771 52.750 52.037 -0.096 0.000 0.692 117 A CB -1.131 17.846 19.000 -0.039 0.000 0.799 117 A HN 0.194 nan 8.150 nan 0.000 0.458 118 L N -0.682 120.433 121.223 -0.180 0.000 2.640 118 L HA 0.238 4.577 4.340 -0.001 0.000 0.230 118 L C 1.239 177.653 176.870 -0.759 0.000 1.123 118 L CA -0.131 54.574 54.840 -0.225 0.000 0.900 118 L CB -0.146 41.958 42.059 0.076 0.000 1.146 118 L HN 0.311 nan 8.230 nan 0.000 0.484 119 A N 1.266 123.331 122.820 -1.257 0.000 2.532 119 A HA -0.107 4.213 4.320 -0.001 0.000 0.269 119 A C 0.045 177.100 177.584 -0.881 0.000 1.079 119 A CA 0.536 51.387 52.037 -1.976 0.000 0.800 119 A CB -0.420 17.873 19.000 -1.177 0.000 1.000 119 A HN 0.235 nan 8.150 nan 0.000 0.522 120 D N 5.293 125.250 120.400 -0.739 0.000 2.472 120 D HA 0.247 4.887 4.640 -0.001 0.000 0.234 120 D C -1.574 174.889 176.300 0.271 0.000 1.088 120 D CA -1.689 52.240 54.000 -0.118 0.000 0.882 120 D CB 1.340 42.112 40.800 -0.048 0.000 1.037 120 D HN 0.301 nan 8.370 nan 0.000 0.520 121 P HA -0.101 nan 4.420 nan 0.000 0.221 121 P C 1.339 178.589 177.300 -0.084 0.000 1.145 121 P CA 0.569 63.694 63.100 0.040 0.000 0.795 121 P CB 0.205 31.866 31.700 -0.066 0.000 0.775 122 G N 0.462 109.254 108.800 -0.012 0.000 2.535 122 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.218 122 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.218 122 G C 1.500 176.377 174.900 -0.039 0.000 1.122 122 G CA 0.635 45.709 45.100 -0.043 0.000 0.769 122 G HN 0.428 nan 8.290 nan 0.000 0.549 123 A N -0.125 122.724 122.820 0.049 0.000 2.307 123 A HA 0.477 4.796 4.320 -0.001 0.000 0.218 123 A C 0.801 178.320 177.584 -0.109 0.000 1.228 123 A CA -0.414 51.668 52.037 0.075 0.000 0.857 123 A CB -0.056 19.125 19.000 0.302 0.000 0.897 123 A HN 0.306 nan 8.150 nan 0.000 0.495 124 I N 2.020 122.341 120.570 -0.416 0.000 2.436 124 I HA 0.144 4.313 4.170 -0.001 0.000 0.289 124 I C -2.114 173.665 176.117 -0.563 0.000 1.083 124 I CA -1.803 59.007 61.300 -0.815 0.000 1.372 124 I CB 0.851 38.149 38.000 -1.169 0.000 1.408 124 I HN 0.081 nan 8.210 nan 0.000 0.516 125 P HA -0.083 nan 4.420 nan 0.000 0.266 125 P C -0.714 176.577 177.300 -0.015 0.000 1.186 125 P CA -0.011 63.001 63.100 -0.148 0.000 0.767 125 P CB 0.385 32.183 31.700 0.163 0.000 0.820 126 D N 1.549 121.904 120.400 -0.074 0.000 2.347 126 D HA 0.190 4.830 4.640 -0.001 0.000 0.235 126 D C -1.007 175.195 176.300 -0.163 0.000 1.149 126 D CA -0.153 53.806 54.000 -0.070 0.000 0.850 126 D CB -0.355 40.372 40.800 -0.122 0.000 1.061 126 D HN 0.118 nan 8.370 nan 0.000 0.487 127 F N 2.334 122.299 119.950 0.024 0.000 2.879 127 F HA 0.345 4.872 4.527 -0.001 0.000 0.354 127 F C 1.839 177.639 175.800 -0.000 0.000 1.291 127 F CA -0.713 57.311 58.000 0.041 0.000 1.238 127 F CB 1.038 40.104 39.000 0.109 0.000 1.005 127 F HN 0.559 nan 8.300 nan 0.000 0.508 128 G N 0.188 109.021 108.800 0.055 0.000 2.475 128 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.220 128 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.220 128 G C 1.870 176.763 174.900 -0.012 0.000 1.125 128 G CA 1.374 46.488 45.100 0.023 0.000 0.755 128 G HN 0.645 nan 8.290 nan 0.000 0.565 129 C N 0.124 119.367 119.300 -0.095 0.000 2.403 129 C HA 0.068 4.527 4.460 -0.001 0.000 0.282 129 C C 2.641 177.541 174.990 -0.149 0.000 1.297 129 C CA 0.662 59.512 59.018 -0.280 0.000 1.785 129 C CB -1.200 26.206 27.740 -0.558 0.000 1.963 129 C HN 0.452 nan 8.230 nan 0.000 0.507 130 R N 1.281 121.770 120.500 -0.018 0.000 2.241 130 R HA 0.006 4.346 4.340 -0.001 0.000 0.224 130 R C 1.566 177.881 176.300 0.024 0.000 1.101 130 R CA 1.636 57.748 56.100 0.020 0.000 0.995 130 R CB -0.170 30.167 30.300 0.060 0.000 0.870 130 R HN 0.739 nan 8.270 nan 0.000 0.463 131 V N -3.066 116.866 119.914 0.030 0.000 3.166 131 V HA 0.212 4.332 4.120 -0.001 0.000 0.332 131 V C -0.321 175.804 176.094 0.050 0.000 1.434 131 V CA -0.708 61.612 62.300 0.034 0.000 1.121 131 V CB 0.491 32.329 31.823 0.026 0.000 1.062 131 V HN -0.089 nan 8.190 nan 0.000 0.489 132 D N 3.121 123.569 120.400 0.080 0.000 2.295 132 D HA 0.317 4.957 4.640 -0.001 0.000 0.248 132 D C -1.201 175.184 176.300 0.141 0.000 1.154 132 D CA -1.738 52.341 54.000 0.131 0.000 0.857 132 D CB 2.533 43.472 40.800 0.231 0.000 1.117 132 D HN 0.189 nan 8.370 nan 0.000 0.468 133 P HA -0.114 nan 4.420 nan 0.000 0.223 133 P C 0.760 178.080 177.300 0.034 0.000 1.144 133 P CA 0.549 63.678 63.100 0.049 0.000 0.783 133 P CB 0.246 31.962 31.700 0.027 0.000 0.771 134 A N -2.183 120.667 122.820 0.051 0.000 2.208 134 A HA 0.063 4.382 4.320 -0.001 0.000 0.209 134 A C 0.396 177.854 177.584 -0.210 0.000 1.161 134 A CA 0.364 52.356 52.037 -0.074 0.000 0.782 134 A CB -0.641 18.302 19.000 -0.096 0.000 0.816 134 A HN 0.131 nan 8.150 nan 0.000 0.477 135 Y N -1.544 118.733 120.300 -0.038 0.000 2.524 135 Y HA 0.641 5.191 4.550 -0.001 0.000 0.344 135 Y C 0.192 176.044 175.900 -0.080 0.000 1.012 135 Y CA -1.202 56.856 58.100 -0.069 0.000 1.068 135 Y CB 1.336 39.775 38.460 -0.036 0.000 1.249 135 Y HN 0.108 nan 8.280 nan 0.000 0.468 136 R N 0.873 121.399 120.500 0.042 0.000 2.343 136 R HA 0.557 4.896 4.340 -0.001 0.000 0.320 136 R C -1.594 174.696 176.300 -0.017 0.000 0.956 136 R CA -0.368 55.717 56.100 -0.026 0.000 0.836 136 R CB 0.829 31.062 30.300 -0.112 0.000 1.151 136 R HN 0.657 nan 8.270 nan 0.000 0.450 137 T N 4.623 119.177 114.554 0.000 0.000 2.797 137 T HA 0.557 4.907 4.350 -0.001 0.000 0.279 137 T C -0.842 173.855 174.700 -0.004 0.000 0.991 137 T CA -0.520 61.581 62.100 0.003 0.000 0.979 137 T CB 1.197 70.072 68.868 0.012 0.000 0.943 137 T HN 0.486 nan 8.240 nan 0.000 0.444 138 V N 0.331 120.250 119.914 0.009 0.000 2.876 138 V HA 1.100 5.220 4.120 -0.001 0.000 0.312 138 V C -0.064 176.060 176.094 0.050 0.000 1.085 138 V CA -0.510 61.804 62.300 0.023 0.000 0.945 138 V CB 1.567 33.410 31.823 0.034 0.000 1.017 138 V HN 1.107 nan 8.190 nan 0.000 0.428 139 G N 0.827 109.642 108.800 0.025 0.000 2.490 139 G HA2 0.925 4.885 3.960 -0.001 0.000 0.308 139 G HA3 0.925 4.885 3.960 -0.001 0.000 0.308 139 G C -0.434 174.350 174.900 -0.194 0.000 1.286 139 G CA 0.188 45.277 45.100 -0.018 0.000 0.825 139 G HN 1.835 nan 8.290 nan 0.000 0.479 140 G N -2.083 106.253 108.800 -0.773 0.000 2.490 140 G HA2 0.610 4.570 3.960 -0.001 0.000 0.308 140 G HA3 0.610 4.570 3.960 -0.001 0.000 0.308 140 G C -2.280 171.933 174.900 -1.145 0.000 1.286 140 G CA -0.291 44.337 45.100 -0.787 0.000 0.825 140 G HN 1.441 nan 8.290 nan 0.000 0.479 141 Y N -0.020 119.892 120.300 -0.647 0.000 2.485 141 Y HA 0.725 5.275 4.550 -0.001 0.000 0.345 141 Y C 0.057 175.892 175.900 -0.109 0.000 0.998 141 Y CA -0.271 57.565 58.100 -0.441 0.000 1.059 141 Y CB 2.300 40.604 38.460 -0.260 0.000 1.234 141 Y HN 0.961 nan 8.280 nan 0.000 0.461 142 G N 2.944 111.113 108.800 -1.051 0.000 2.682 142 G HA2 0.393 4.353 3.960 -0.001 0.000 0.300 142 G HA3 0.393 4.353 3.960 -0.001 0.000 0.300 142 G C -2.476 171.936 174.900 -0.813 0.000 1.391 142 G CA -0.825 43.901 45.100 -0.624 0.000 0.990 142 G HN 0.878 nan 8.290 nan 0.000 0.501 143 H N 0.496 119.279 119.070 -0.479 0.000 2.459 143 H HA 0.704 5.260 4.556 -0.001 0.000 0.332 143 H C -0.835 174.431 175.328 -0.103 0.000 1.094 143 H CA -0.449 55.463 56.048 -0.226 0.000 1.224 143 H CB 1.725 31.481 29.762 -0.009 0.000 1.449 143 H HN 0.338 nan 8.280 nan 0.000 0.484 144 V N 4.640 124.193 119.914 -0.601 0.000 2.656 144 V HA 0.134 4.254 4.120 -0.001 0.000 0.307 144 V C -0.263 175.585 176.094 -0.409 0.000 1.051 144 V CA -0.995 61.094 62.300 -0.351 0.000 0.893 144 V CB 1.982 33.706 31.823 -0.166 0.000 0.999 144 V HN 0.862 nan 8.190 nan 0.000 0.426 145 D N 3.454 123.729 120.400 -0.207 0.000 2.845 145 D HA 0.303 4.943 4.640 -0.001 0.000 0.235 145 D C -0.125 176.128 176.300 -0.078 0.000 1.158 145 D CA 0.327 54.256 54.000 -0.118 0.000 0.990 145 D CB 0.512 41.297 40.800 -0.025 0.000 1.094 145 D HN 0.785 nan 8.370 nan 0.000 0.486 146 C N -0.413 118.833 119.300 -0.090 0.000 3.173 146 C HA 0.469 4.929 4.460 -0.001 0.000 0.310 146 C C 0.056 175.036 174.990 -0.016 0.000 1.306 146 C CA -1.297 57.691 59.018 -0.050 0.000 1.426 146 C CB 1.659 29.363 27.740 -0.060 0.000 1.800 146 C HN 0.330 nan 8.230 nan 0.000 0.470 147 N N 0.918 119.621 118.700 0.006 0.000 2.492 147 N HA 0.011 4.751 4.740 -0.001 0.000 0.262 147 N C 1.018 176.565 175.510 0.063 0.000 1.202 147 N CA 0.462 53.552 53.050 0.067 0.000 0.926 147 N CB 0.610 39.105 38.487 0.013 0.000 1.078 147 N HN 0.995 nan 8.380 nan 0.000 0.454 148 Y N 3.314 123.628 120.300 0.023 0.000 2.241 148 Y HA -0.136 4.414 4.550 -0.001 0.000 0.286 148 Y C 1.683 177.599 175.900 0.028 0.000 1.166 148 Y CA 1.111 59.225 58.100 0.024 0.000 1.203 148 Y CB -0.123 38.391 38.460 0.089 0.000 0.977 148 Y HN 0.468 nan 8.280 nan 0.000 0.529 149 K N 0.811 120.819 120.400 -0.655 0.000 2.280 149 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 149 K C 1.880 178.339 176.600 -0.236 0.000 1.047 149 K CA 1.396 57.369 56.287 -0.522 0.000 0.942 149 K CB -0.193 31.996 32.500 -0.517 0.000 0.739 149 K HN 0.457 nan 8.250 nan 0.000 0.457 150 L N 0.468 121.590 121.223 -0.170 0.000 2.156 150 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 150 L C 2.132 178.928 176.870 -0.122 0.000 1.095 150 L CA 0.881 55.645 54.840 -0.126 0.000 0.770 150 L CB -0.213 41.786 42.059 -0.100 0.000 0.914 150 L HN 0.188 nan 8.230 nan 0.000 0.439 151 L N -1.259 119.895 121.223 -0.116 0.000 2.240 151 L HA -0.099 4.241 4.340 -0.001 0.000 0.211 151 L C 2.386 179.202 176.870 -0.090 0.000 1.106 151 L CA 0.249 55.008 54.840 -0.136 0.000 0.793 151 L CB -0.069 41.866 42.059 -0.207 0.000 0.927 151 L HN 0.034 nan 8.230 nan 0.000 0.446 152 V N -0.344 119.543 119.914 -0.046 0.000 2.358 152 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 152 V C 2.077 178.153 176.094 -0.029 0.000 1.047 152 V CA 1.761 64.073 62.300 0.021 0.000 1.035 152 V CB -0.437 31.407 31.823 0.035 0.000 0.658 152 V HN 0.422 nan 8.190 nan 0.000 0.452 153 D N 0.096 120.446 120.400 -0.083 0.000 2.104 153 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 153 D C 2.123 178.374 176.300 -0.081 0.000 0.994 153 D CA 1.475 55.423 54.000 -0.087 0.000 0.830 153 D CB -0.506 40.233 40.800 -0.102 0.000 0.959 153 D HN 0.454 nan 8.370 nan 0.000 0.452 154 N N 0.784 119.408 118.700 -0.127 0.000 2.069 154 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 154 N C 2.071 177.508 175.510 -0.122 0.000 1.031 154 N CA 0.837 53.747 53.050 -0.234 0.000 0.852 154 N CB -0.194 38.129 38.487 -0.273 0.000 1.018 154 N HN 0.183 nan 8.380 nan 0.000 0.423 155 L N 0.333 121.551 121.223 -0.008 0.000 2.201 155 L HA -0.030 4.310 4.340 -0.001 0.000 0.212 155 L C 2.106 179.061 176.870 0.142 0.000 1.105 155 L CA 0.497 55.395 54.840 0.098 0.000 0.775 155 L CB -0.162 41.959 42.059 0.104 0.000 0.913 155 L HN 0.207 nan 8.230 nan 0.000 0.440 156 M N -1.086 118.573 119.600 0.099 0.000 2.618 156 M HA 0.022 4.502 4.480 -0.001 0.000 0.240 156 M C 0.516 176.883 176.300 0.111 0.000 1.123 156 M CA 0.780 56.142 55.300 0.102 0.000 1.060 156 M CB -0.537 32.084 32.600 0.036 0.000 1.535 156 M HN 0.118 nan 8.290 nan 0.000 0.507 157 D N 0.977 121.460 120.400 0.137 0.000 2.607 157 D HA 0.143 4.783 4.640 -0.001 0.000 0.318 157 D C 0.789 177.304 176.300 0.358 0.000 1.212 157 D CA -0.068 54.043 54.000 0.185 0.000 0.861 157 D CB 0.423 41.297 40.800 0.124 0.000 1.064 157 D HN 0.206 nan 8.370 nan 0.000 0.500 158 L N 1.029 122.434 121.223 0.304 0.000 2.353 158 L HA -0.029 4.311 4.340 -0.001 0.000 0.220 158 L C 2.476 179.453 176.870 0.179 0.000 1.133 158 L CA 1.134 56.146 54.840 0.287 0.000 0.798 158 L CB -0.146 42.041 42.059 0.213 0.000 0.922 158 L HN 0.341 nan 8.230 nan 0.000 0.445 159 G N -0.077 108.880 108.800 0.262 0.000 2.501 159 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 159 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 159 G C 1.392 176.400 174.900 0.181 0.000 1.114 159 G CA 0.729 46.011 45.100 0.303 0.000 0.757 159 G HN 0.647 nan 8.290 nan 0.000 0.559 160 H N 0.087 119.248 119.070 0.152 0.000 2.518 160 H HA 0.176 4.732 4.556 -0.001 0.000 0.289 160 H C 2.346 177.678 175.328 0.008 0.000 1.051 160 H CA 0.986 57.097 56.048 0.104 0.000 1.280 160 H CB -0.646 29.141 29.762 0.041 0.000 1.380 160 H HN 0.290 nan 8.280 nan 0.000 0.566 161 A N 1.269 123.760 122.820 -0.548 0.000 1.978 161 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 161 A C 2.474 179.912 177.584 -0.243 0.000 1.170 161 A CA 1.729 53.600 52.037 -0.277 0.000 0.636 161 A CB -0.637 18.356 19.000 -0.012 0.000 0.810 161 A HN 0.494 nan 8.150 nan 0.000 0.448 162 Q N -1.622 117.926 119.800 -0.420 0.000 2.234 162 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 162 Q C 1.195 176.681 176.000 -0.857 0.000 0.980 162 Q CA 2.176 57.511 55.803 -0.781 0.000 0.869 162 Q CB -0.348 27.500 28.738 -1.483 0.000 0.912 162 Q HN 0.811 nan 8.270 nan 0.000 0.436 163 Y N -3.065 117.097 120.300 -0.229 0.000 2.569 163 Y HA 0.138 4.687 4.550 -0.001 0.000 0.278 163 Y C 1.982 177.791 175.900 -0.151 0.000 1.130 163 Y CA 0.318 58.324 58.100 -0.157 0.000 1.280 163 Y CB -0.020 38.371 38.460 -0.116 0.000 1.379 163 Y HN -0.161 nan 8.280 nan 0.000 0.508 164 V N 0.274 120.152 119.914 -0.059 0.000 2.407 164 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 164 V C 0.811 176.718 176.094 -0.313 0.000 1.055 164 V CA 1.905 64.069 62.300 -0.227 0.000 1.049 164 V CB -0.568 31.052 31.823 -0.339 0.000 0.662 164 V HN 0.500 nan 8.190 nan 0.000 0.455 165 H N -0.975 118.086 119.070 -0.015 0.000 2.472 165 H HA 0.325 4.881 4.556 -0.001 0.000 0.287 165 H C 1.732 177.057 175.328 -0.005 0.000 1.112 165 H CA -0.341 55.708 56.048 0.001 0.000 1.021 165 H CB -0.146 29.671 29.762 0.092 0.000 1.635 165 H HN 0.340 nan 8.280 nan 0.000 0.559 166 R N 1.497 121.998 120.500 0.001 0.000 2.196 166 R HA -0.271 4.069 4.340 -0.001 0.000 0.244 166 R C 2.137 178.425 176.300 -0.019 0.000 1.121 166 R CA 2.206 58.271 56.100 -0.059 0.000 0.930 166 R CB -0.176 30.090 30.300 -0.057 0.000 0.890 166 R HN 0.354 nan 8.270 nan 0.000 0.435 167 A N -0.456 122.374 122.820 0.017 0.000 2.084 167 A HA -0.210 4.109 4.320 -0.001 0.000 0.221 167 A C 1.436 179.040 177.584 0.034 0.000 1.161 167 A CA 2.151 54.201 52.037 0.021 0.000 0.653 167 A CB -0.459 18.560 19.000 0.030 0.000 0.802 167 A HN 0.665 nan 8.150 nan 0.000 0.457 168 N N -2.489 116.263 118.700 0.086 0.000 2.360 168 N HA 0.329 5.069 4.740 -0.001 0.000 0.211 168 N C 1.224 176.729 175.510 -0.009 0.000 1.147 168 N CA 0.593 53.690 53.050 0.079 0.000 0.866 168 N CB 0.380 39.023 38.487 0.259 0.000 1.206 168 N HN 0.353 nan 8.380 nan 0.000 0.478 169 A N 0.167 123.003 122.820 0.028 0.000 2.382 169 A HA 0.143 4.462 4.320 -0.001 0.000 0.228 169 A C 0.643 178.147 177.584 -0.133 0.000 1.217 169 A CA -0.218 51.779 52.037 -0.065 0.000 0.923 169 A CB 0.145 19.163 19.000 0.030 0.000 0.979 169 A HN 0.181 nan 8.150 nan 0.000 0.515 170 Q N 0.904 120.617 119.800 -0.145 0.000 2.304 170 Q HA 0.181 4.521 4.340 -0.001 0.000 0.301 170 Q C -0.906 174.995 176.000 -0.166 0.000 1.063 170 Q CA 0.842 56.517 55.803 -0.213 0.000 0.947 170 Q CB 0.292 28.920 28.738 -0.184 0.000 1.201 170 Q HN 0.284 nan 8.270 nan 0.000 0.389 171 T N 3.369 117.822 114.554 -0.169 0.000 2.881 171 T HA 0.082 4.431 4.350 -0.001 0.000 0.290 171 T C -0.118 174.557 174.700 -0.042 0.000 1.000 171 T CA -0.748 61.300 62.100 -0.087 0.000 0.978 171 T CB 1.119 69.962 68.868 -0.043 0.000 0.997 171 T HN 0.736 nan 8.240 nan 0.000 0.443 172 D N 1.974 122.353 120.400 -0.035 0.000 2.310 172 D HA -0.007 4.632 4.640 -0.001 0.000 0.212 172 D C 1.373 177.683 176.300 0.017 0.000 0.965 172 D CA 0.392 54.385 54.000 -0.013 0.000 0.879 172 D CB -0.014 40.772 40.800 -0.024 0.000 0.921 172 D HN 0.493 nan 8.370 nan 0.000 0.510 173 A N -0.911 121.921 122.820 0.020 0.000 2.507 173 A HA 0.265 4.585 4.320 -0.001 0.000 0.270 173 A C 1.116 178.737 177.584 0.061 0.000 1.318 173 A CA -0.613 51.434 52.037 0.017 0.000 0.924 173 A CB -0.977 18.007 19.000 -0.027 0.000 1.061 173 A HN 0.134 nan 8.150 nan 0.000 0.516 174 F N 1.346 121.258 119.950 -0.063 0.000 2.161 174 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 174 F C 1.290 177.075 175.800 -0.025 0.000 1.089 174 F CA 1.953 59.922 58.000 -0.052 0.000 1.282 174 F CB 0.156 39.115 39.000 -0.068 0.000 1.010 174 F HN 0.360 nan 8.300 nan 0.000 0.485 175 D N -0.152 120.245 120.400 -0.006 0.000 2.378 175 D HA -0.065 4.575 4.640 -0.001 0.000 0.227 175 D C 1.534 177.768 176.300 -0.110 0.000 1.012 175 D CA 0.593 54.540 54.000 -0.087 0.000 0.905 175 D CB -0.233 40.571 40.800 0.006 0.000 0.895 175 D HN 0.421 nan 8.370 nan 0.000 0.532 176 R N 0.251 120.689 120.500 -0.103 0.000 2.468 176 R HA 0.146 4.486 4.340 -0.001 0.000 0.280 176 R C 0.301 176.533 176.300 -0.113 0.000 0.963 176 R CA -0.579 55.468 56.100 -0.088 0.000 1.083 176 R CB 0.411 30.675 30.300 -0.060 0.000 1.200 176 R HN 0.005 nan 8.270 nan 0.000 0.541 177 L N 2.878 123.991 121.223 -0.183 0.000 2.490 177 L HA -0.027 4.312 4.340 -0.001 0.000 0.274 177 L C 0.079 176.877 176.870 -0.120 0.000 1.201 177 L CA 0.605 55.335 54.840 -0.184 0.000 0.869 177 L CB 0.327 42.177 42.059 -0.348 0.000 1.123 177 L HN 0.226 nan 8.230 nan 0.000 0.484 178 E N 5.024 125.185 120.200 -0.065 0.000 2.244 178 E HA 0.578 4.928 4.350 -0.001 0.000 0.260 178 E C -1.241 175.364 176.600 0.008 0.000 0.884 178 E CA -0.948 55.437 56.400 -0.026 0.000 0.777 178 E CB 1.248 30.945 29.700 -0.006 0.000 1.197 178 E HN 0.695 nan 8.360 nan 0.000 0.416 179 R N 2.022 122.528 120.500 0.009 0.000 2.807 179 R HA 0.626 4.965 4.340 -0.001 0.000 0.276 179 R C -0.635 175.688 176.300 0.038 0.000 0.979 179 R CA -0.935 55.187 56.100 0.037 0.000 0.928 179 R CB 2.174 32.495 30.300 0.034 0.000 1.191 179 R HN 0.421 nan 8.270 nan 0.000 0.471 180 E N 1.327 121.558 120.200 0.052 0.000 2.408 180 E HA 0.421 4.771 4.350 -0.001 0.000 0.275 180 E C -1.312 175.317 176.600 0.049 0.000 0.935 180 E CA -1.062 55.364 56.400 0.043 0.000 0.775 180 E CB 3.001 32.727 29.700 0.043 0.000 1.277 180 E HN 0.342 nan 8.360 nan 0.000 0.455 181 V N 2.465 122.403 119.914 0.040 0.000 2.531 181 V HA 0.461 4.580 4.120 -0.001 0.000 0.301 181 V C -0.292 175.825 176.094 0.040 0.000 1.034 181 V CA -0.599 61.727 62.300 0.044 0.000 0.865 181 V CB 1.498 33.342 31.823 0.035 0.000 0.995 181 V HN 0.492 nan 8.190 nan 0.000 0.424 182 I N 4.992 125.590 120.570 0.047 0.000 2.362 182 I HA 0.502 4.672 4.170 -0.001 0.000 0.289 182 I C -0.586 175.565 176.117 0.055 0.000 0.994 182 I CA -0.826 60.500 61.300 0.042 0.000 1.158 182 I CB 1.962 39.983 38.000 0.035 0.000 1.315 182 I HN 0.266 nan 8.210 nan 0.000 0.451 183 V N 5.630 125.574 119.914 0.050 0.000 2.370 183 V HA 0.718 4.837 4.120 -0.001 0.000 0.283 183 V C 0.560 176.689 176.094 0.058 0.000 1.023 183 V CA -0.280 62.058 62.300 0.064 0.000 0.857 183 V CB 1.148 33.003 31.823 0.053 0.000 0.985 183 V HN 0.944 nan 8.190 nan 0.000 0.443 184 G N 2.345 111.188 108.800 0.072 0.000 3.175 184 G HA2 0.452 4.412 3.960 -0.001 0.000 0.255 184 G HA3 0.452 4.412 3.960 -0.001 0.000 0.255 184 G C -1.091 173.848 174.900 0.064 0.000 1.352 184 G CA -0.562 44.571 45.100 0.054 0.000 1.037 184 G HN 0.573 nan 8.290 nan 0.000 0.556 185 D N -0.279 120.148 120.400 0.046 0.000 2.349 185 D HA 0.401 5.041 4.640 -0.001 0.000 0.266 185 D C 1.353 177.685 176.300 0.054 0.000 1.293 185 D CA 1.262 55.290 54.000 0.047 0.000 0.926 185 D CB -0.167 40.649 40.800 0.028 0.000 1.090 185 D HN 1.139 nan 8.370 nan 0.000 0.502 186 G N 3.465 112.317 108.800 0.087 0.000 2.198 186 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 186 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 186 G C 0.179 175.129 174.900 0.082 0.000 1.025 186 G CA 0.633 45.787 45.100 0.089 0.000 0.769 186 G HN 0.678 nan 8.290 nan 0.000 0.507 187 E N -0.936 119.360 120.200 0.160 0.000 2.352 187 E HA 0.647 4.997 4.350 -0.001 0.000 0.280 187 E C -1.000 175.761 176.600 0.268 0.000 0.930 187 E CA -1.080 55.434 56.400 0.190 0.000 0.765 187 E CB 1.527 31.269 29.700 0.071 0.000 1.219 187 E HN 0.236 nan 8.360 nan 0.000 0.434 188 I N 2.966 123.766 120.570 0.383 0.000 2.533 188 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 188 I C -0.677 175.576 176.117 0.226 0.000 1.056 188 I CA -0.655 60.806 61.300 0.268 0.000 1.057 188 I CB 2.106 40.245 38.000 0.230 0.000 1.240 188 I HN 0.463 nan 8.210 nan 0.000 0.423 189 Q N 4.458 124.344 119.800 0.143 0.000 2.353 189 Q HA 0.775 5.114 4.340 -0.001 0.000 0.268 189 Q C -1.014 175.050 176.000 0.106 0.000 1.045 189 Q CA -0.920 54.958 55.803 0.125 0.000 0.811 189 Q CB 3.095 31.883 28.738 0.084 0.000 1.305 189 Q HN 0.741 nan 8.270 nan 0.000 0.447 190 A N 2.892 125.785 122.820 0.121 0.000 2.291 190 A HA 0.618 4.938 4.320 -0.001 0.000 0.311 190 A C -1.257 176.404 177.584 0.128 0.000 1.224 190 A CA -0.489 51.614 52.037 0.111 0.000 0.821 190 A CB 0.428 19.497 19.000 0.115 0.000 1.172 190 A HN 0.505 nan 8.150 nan 0.000 0.494 191 L N 2.451 123.742 121.223 0.114 0.000 2.322 191 L HA 0.702 5.042 4.340 -0.001 0.000 0.279 191 L C 0.144 177.101 176.870 0.144 0.000 1.036 191 L CA 0.315 55.239 54.840 0.141 0.000 0.807 191 L CB 1.414 43.544 42.059 0.118 0.000 1.226 191 L HN 0.744 nan 8.230 nan 0.000 0.433 192 M N 3.095 122.806 119.600 0.185 0.000 2.446 192 M HA 0.500 4.979 4.480 -0.001 0.000 0.294 192 M C -0.912 175.493 176.300 0.174 0.000 1.158 192 M CA -0.671 54.718 55.300 0.148 0.000 0.899 192 M CB 2.749 35.435 32.600 0.143 0.000 1.687 192 M HN 0.438 nan 8.290 nan 0.000 0.455 193 K N 3.457 123.906 120.400 0.082 0.000 2.535 193 K HA 0.616 4.936 4.320 -0.001 0.000 0.250 193 K C -1.916 174.616 176.600 -0.113 0.000 0.948 193 K CA -0.408 55.865 56.287 -0.024 0.000 0.796 193 K CB 1.637 34.167 32.500 0.050 0.000 1.216 193 K HN 0.752 nan 8.250 nan 0.000 0.432 194 I N 6.857 127.306 120.570 -0.202 0.000 2.388 194 I HA 0.306 4.476 4.170 -0.001 0.000 0.281 194 I C -2.141 173.832 176.117 -0.240 0.000 1.046 194 I CA -2.158 59.045 61.300 -0.162 0.000 1.187 194 I CB 1.439 39.381 38.000 -0.097 0.000 1.351 194 I HN 0.413 nan 8.210 nan 0.000 0.472 195 P HA 0.142 nan 4.420 nan 0.000 0.282 195 P C 0.634 177.858 177.300 -0.128 0.000 1.249 195 P CA 0.111 63.103 63.100 -0.179 0.000 0.806 195 P CB 1.393 33.024 31.700 -0.115 0.000 0.984 196 G N 1.926 110.651 108.800 -0.124 0.000 2.422 196 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.301 196 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.301 196 G C 0.528 175.382 174.900 -0.075 0.000 0.981 196 G CA 0.254 45.303 45.100 -0.085 0.000 0.994 196 G HN 0.910 nan 8.290 nan 0.000 0.514 197 G N -1.738 107.007 108.800 -0.091 0.000 2.667 197 G HA2 0.688 4.648 3.960 -0.001 0.000 0.310 197 G HA3 0.688 4.648 3.960 -0.001 0.000 0.310 197 G C -0.094 174.762 174.900 -0.073 0.000 1.259 197 G CA 0.020 45.077 45.100 -0.072 0.000 1.019 197 G HN 0.412 nan 8.290 nan 0.000 0.496 198 T N 2.843 117.359 114.554 -0.062 0.000 2.851 198 T HA 0.381 4.731 4.350 -0.001 0.000 0.298 198 T C -1.968 172.684 174.700 -0.080 0.000 0.977 198 T CA -0.448 61.614 62.100 -0.063 0.000 1.126 198 T CB 1.321 70.158 68.868 -0.052 0.000 0.916 198 T HN 0.367 nan 8.240 nan 0.000 0.529 199 P HA 0.080 nan 4.420 nan 0.000 0.266 199 P C 0.114 177.343 177.300 -0.119 0.000 1.195 199 P CA -0.349 62.684 63.100 -0.112 0.000 0.768 199 P CB 0.465 32.100 31.700 -0.109 0.000 0.838 200 S N 1.525 117.136 115.700 -0.148 0.000 2.596 200 S HA 0.043 4.513 4.470 -0.001 0.000 0.260 200 S C 1.571 176.074 174.600 -0.162 0.000 1.336 200 S CA -0.622 57.487 58.200 -0.151 0.000 0.993 200 S CB -0.161 62.932 63.200 -0.180 0.000 0.923 200 S HN 0.243 nan 8.310 nan 0.000 0.567 201 V N 0.970 120.803 119.914 -0.135 0.000 2.332 201 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 201 V C 2.317 178.305 176.094 -0.177 0.000 1.055 201 V CA 2.143 64.373 62.300 -0.117 0.000 1.038 201 V CB -1.084 30.697 31.823 -0.070 0.000 0.651 201 V HN 0.805 nan 8.190 nan 0.000 0.450 202 L N -0.834 120.226 121.223 -0.272 0.000 2.044 202 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 202 L C 2.308 178.755 176.870 -0.705 0.000 1.075 202 L CA 1.978 56.535 54.840 -0.472 0.000 0.747 202 L CB -0.539 41.127 42.059 -0.655 0.000 0.903 202 L HN 0.157 nan 8.230 nan 0.000 0.435 203 M N -0.490 118.741 119.600 -0.615 0.000 2.267 203 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 203 M C 2.350 178.476 176.300 -0.289 0.000 1.063 203 M CA 1.591 56.569 55.300 -0.536 0.000 1.090 203 M CB -1.717 30.689 32.600 -0.322 0.000 1.392 203 M HN 0.460 nan 8.290 nan 0.000 0.422 204 A N 0.525 123.216 122.820 -0.215 0.000 1.898 204 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 204 A C 2.263 179.813 177.584 -0.057 0.000 1.181 204 A CA 1.538 53.509 52.037 -0.111 0.000 0.620 204 A CB -0.484 18.463 19.000 -0.089 0.000 0.819 204 A HN 0.481 nan 8.150 nan 0.000 0.442 205 K N -1.104 119.258 120.400 -0.062 0.000 2.097 205 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 205 K C 1.630 178.364 176.600 0.224 0.000 1.049 205 K CA 1.363 57.688 56.287 0.064 0.000 0.933 205 K CB -0.357 32.188 32.500 0.074 0.000 0.717 205 K HN 0.446 nan 8.250 nan 0.000 0.442 206 F N 1.036 120.934 119.950 -0.086 0.000 2.186 206 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 206 F C 1.829 177.475 175.800 -0.256 0.000 1.090 206 F CA 0.895 58.779 58.000 -0.194 0.000 1.307 206 F CB -0.566 38.199 39.000 -0.392 0.000 1.019 206 F HN -0.067 nan 8.300 nan 0.000 0.489 207 L N -0.449 120.782 121.223 0.013 0.000 2.629 207 L HA 0.149 4.489 4.340 -0.001 0.000 0.230 207 L C 0.123 176.991 176.870 -0.003 0.000 1.151 207 L CA 0.048 54.866 54.840 -0.036 0.000 0.924 207 L CB -0.387 41.644 42.059 -0.047 0.000 1.137 207 L HN 0.051 nan 8.230 nan 0.000 0.457 208 R N 0.314 120.833 120.500 0.032 0.000 3.076 208 R HA -0.150 4.190 4.340 -0.001 0.000 0.261 208 R C 0.840 177.149 176.300 0.016 0.000 0.930 208 R CA 0.329 56.450 56.100 0.036 0.000 0.649 208 R CB -2.246 28.074 30.300 0.033 0.000 1.350 208 R HN 0.550 nan 8.270 nan 0.000 0.453 209 G N -0.553 108.253 108.800 0.009 0.000 2.393 209 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.299 209 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.299 209 G C 0.206 175.100 174.900 -0.011 0.000 0.990 209 G CA 0.437 45.534 45.100 -0.004 0.000 1.118 209 G HN 0.898 nan 8.290 nan 0.000 0.513 210 A N -0.422 122.387 122.820 -0.019 0.000 2.306 210 A HA 0.837 5.156 4.320 -0.001 0.000 0.330 210 A C 0.441 178.007 177.584 -0.029 0.000 1.146 210 A CA -0.205 51.819 52.037 -0.021 0.000 0.827 210 A CB 1.058 20.046 19.000 -0.020 0.000 1.178 210 A HN 0.549 nan 8.150 nan 0.000 0.490 211 N N -0.827 117.858 118.700 -0.025 0.000 3.040 211 N HA 0.683 5.423 4.740 -0.001 0.000 0.339 211 N C -1.242 174.250 175.510 -0.029 0.000 1.387 211 N CA -0.308 52.725 53.050 -0.029 0.000 0.745 211 N CB 0.724 39.197 38.487 -0.023 0.000 1.237 211 N HN 0.702 nan 8.380 nan 0.000 0.565 212 T N 1.397 115.935 114.554 -0.027 0.000 0.542 212 T HA -0.082 4.268 4.350 -0.001 0.000 0.774 212 T C -2.798 171.882 174.700 -0.033 0.000 0.992 212 T CA -0.773 61.312 62.100 -0.025 0.000 4.076 212 T CB -0.839 68.018 68.868 -0.019 0.000 2.303 212 T HN 0.386 nan 8.240 nan 0.000 0.398 213 P HA 0.322 nan 4.420 nan 0.000 0.268 213 P C -0.569 176.699 177.300 -0.052 0.000 1.189 213 P CA -0.245 62.829 63.100 -0.043 0.000 0.771 213 P CB 0.476 32.154 31.700 -0.036 0.000 0.822 214 V N 1.958 121.826 119.914 -0.076 0.000 3.147 214 V HA 0.349 4.468 4.120 -0.001 0.000 0.306 214 V C -1.422 174.572 176.094 -0.167 0.000 1.209 214 V CA -0.599 61.642 62.300 -0.098 0.000 1.023 214 V CB 2.794 34.559 31.823 -0.096 0.000 1.059 214 V HN 0.362 nan 8.190 nan 0.000 0.435 215 D N 2.545 122.798 120.400 -0.245 0.000 2.278 215 D HA 0.781 5.421 4.640 -0.001 0.000 0.245 215 D C -0.351 175.499 176.300 -0.749 0.000 1.052 215 D CA 0.175 53.873 54.000 -0.503 0.000 0.834 215 D CB 1.948 42.410 40.800 -0.564 0.000 1.194 215 D HN 0.859 nan 8.370 nan 0.000 0.481 216 A N 2.578 124.956 122.820 -0.737 0.000 2.356 216 A HA 0.800 5.119 4.320 -0.001 0.000 0.323 216 A C -1.262 175.951 177.584 -0.620 0.000 1.119 216 A CA -0.779 50.940 52.037 -0.530 0.000 0.790 216 A CB 1.570 20.427 19.000 -0.238 0.000 1.273 216 A HN 0.470 nan 8.150 nan 0.000 0.452 217 W N 1.160 122.493 121.300 0.056 0.000 2.957 217 W HA 0.390 5.050 4.660 -0.000 0.000 0.336 217 W C -1.192 175.396 176.519 0.115 0.000 1.087 217 W CA -0.822 56.594 57.345 0.118 0.000 1.235 217 W CB 2.144 31.734 29.460 0.218 0.000 1.399 217 W HN 0.677 nan 8.180 nan 0.000 0.480 218 N N 2.759 121.666 118.700 0.345 0.000 2.648 218 N HA 0.158 4.898 4.740 -0.001 0.000 0.261 218 N C -1.003 174.689 175.510 0.303 0.000 1.138 218 N CA -0.318 52.896 53.050 0.274 0.000 0.804 218 N CB 1.496 40.095 38.487 0.187 0.000 1.237 218 N HN 0.247 nan 8.380 nan 0.000 0.532 219 D N 1.105 121.731 120.400 0.377 0.000 2.326 219 D HA 0.547 5.187 4.640 -0.001 0.000 0.251 219 D C 0.035 176.507 176.300 0.286 0.000 1.023 219 D CA -0.251 53.932 54.000 0.306 0.000 0.966 219 D CB 2.353 43.320 40.800 0.277 0.000 1.156 219 D HN 0.297 nan 8.370 nan 0.000 0.494 220 I N -0.176 120.532 120.570 0.229 0.000 2.722 220 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 220 I C -1.468 174.775 176.117 0.211 0.000 1.267 220 I CA -0.677 60.767 61.300 0.239 0.000 1.036 220 I CB 2.063 40.213 38.000 0.250 0.000 1.281 220 I HN 0.115 nan 8.210 nan 0.000 0.423 221 R N 6.098 126.725 120.500 0.210 0.000 2.494 221 R HA 0.376 4.715 4.340 -0.001 0.000 0.305 221 R C -2.201 174.263 176.300 0.274 0.000 0.959 221 R CA -0.554 55.659 56.100 0.189 0.000 0.864 221 R CB 1.537 31.883 30.300 0.077 0.000 1.159 221 R HN 0.689 nan 8.270 nan 0.000 0.446 222 W N 5.638 127.005 121.300 0.111 0.000 2.632 222 W HA 0.453 5.113 4.660 -0.001 0.000 0.328 222 W C -1.378 175.211 176.519 0.118 0.000 1.044 222 W CA -0.552 56.877 57.345 0.140 0.000 1.225 222 W CB 1.384 30.919 29.460 0.126 0.000 1.396 222 W HN 0.462 nan 8.180 nan 0.000 0.499 223 N N 4.455 122.648 118.700 -0.844 0.000 2.272 223 N HA 0.172 4.911 4.740 -0.001 0.000 0.305 223 N C -1.197 173.429 175.510 -1.474 0.000 1.103 223 N CA -0.921 51.573 53.050 -0.928 0.000 0.791 223 N CB 2.096 40.370 38.487 -0.355 0.000 1.356 223 N HN 0.563 nan 8.380 nan 0.000 0.486 224 K N 1.695 121.407 120.400 -1.147 0.000 2.369 224 K HA -0.210 4.110 4.320 -0.001 0.000 0.245 224 K C 0.281 176.688 176.600 -0.322 0.000 1.112 224 K CA 0.515 56.433 56.287 -0.615 0.000 1.179 224 K CB -0.333 32.036 32.500 -0.218 0.000 0.734 224 K HN 0.457 nan 8.250 nan 0.000 0.502 225 V N 0.966 120.952 119.914 0.119 0.000 0.652 225 V HA -0.398 3.721 4.120 -0.001 0.000 0.092 225 V C 0.293 176.751 176.094 0.606 0.000 1.294 225 V CA 1.869 64.399 62.300 0.382 0.000 3.220 225 V CB -1.560 30.305 31.823 0.071 0.000 0.454 225 V HN 1.103 nan 8.190 nan 0.000 0.449 226 S N 0.079 115.989 115.700 0.351 0.000 2.828 226 S HA 0.801 5.270 4.470 -0.001 0.000 0.240 226 S C -0.504 174.312 174.600 0.359 0.000 0.912 226 S CA 0.507 59.004 58.200 0.496 0.000 1.100 226 S CB 1.012 64.571 63.200 0.600 0.000 1.271 226 S HN 2.128 nan 8.310 nan 0.000 0.476 227 A N 1.923 124.874 122.820 0.220 0.000 2.304 227 A HA 0.896 5.215 4.320 -0.001 0.000 0.314 227 A C -0.502 177.316 177.584 0.391 0.000 1.187 227 A CA -0.501 51.740 52.037 0.339 0.000 0.810 227 A CB 0.843 20.093 19.000 0.417 0.000 1.183 227 A HN 0.594 nan 8.150 nan 0.000 0.487 228 M N 1.890 121.815 119.600 0.542 0.000 2.518 228 M HA 0.595 5.075 4.480 -0.001 0.000 0.300 228 M C -1.286 175.373 176.300 0.599 0.000 1.175 228 M CA -0.695 54.913 55.300 0.513 0.000 0.890 228 M CB 2.519 35.411 32.600 0.487 0.000 1.710 228 M HN 0.563 nan 8.290 nan 0.000 0.453 229 L N 3.538 124.990 121.223 0.383 0.000 2.406 229 L HA 0.586 4.926 4.340 -0.001 0.000 0.272 229 L C -1.007 176.045 176.870 0.303 0.000 0.980 229 L CA -0.261 54.767 54.840 0.312 0.000 0.831 229 L CB 1.203 43.208 42.059 -0.089 0.000 1.253 229 L HN 0.842 nan 8.230 nan 0.000 0.406 230 N N 3.558 122.496 118.700 0.397 0.000 2.530 230 N HA 0.539 5.279 4.740 -0.001 0.000 0.283 230 N C -1.352 174.401 175.510 0.405 0.000 1.238 230 N CA -0.432 52.843 53.050 0.375 0.000 0.971 230 N CB 0.877 39.596 38.487 0.386 0.000 1.195 230 N HN 0.435 nan 8.380 nan 0.000 0.583 231 F N 0.073 120.150 119.950 0.211 0.000 2.745 231 F HA 0.509 5.036 4.527 -0.000 0.000 0.343 231 F C -1.771 174.173 175.800 0.239 0.000 1.196 231 F CA -1.065 57.054 58.000 0.198 0.000 1.021 231 F CB 0.806 39.870 39.000 0.107 0.000 1.297 231 F HN 0.309 nan 8.300 nan 0.000 0.486 232 I N 5.733 126.235 120.570 -0.113 0.000 2.355 232 I HA 0.685 4.855 4.170 -0.001 0.000 0.288 232 I C -0.122 175.885 176.117 -0.184 0.000 0.999 232 I CA -0.605 60.672 61.300 -0.037 0.000 1.163 232 I CB 0.748 38.820 38.000 0.119 0.000 1.316 232 I HN 0.700 nan 8.210 nan 0.000 0.454 233 A N 5.844 128.605 122.820 -0.098 0.000 2.469 233 A HA 0.893 5.212 4.320 -0.001 0.000 0.299 233 A C -1.381 176.360 177.584 0.261 0.000 1.098 233 A CA -0.693 51.370 52.037 0.042 0.000 0.737 233 A CB 2.543 21.519 19.000 -0.039 0.000 1.312 233 A HN 0.463 nan 8.150 nan 0.000 0.414 234 V N -0.086 119.965 119.914 0.228 0.000 2.891 234 V HA 0.853 4.973 4.120 -0.001 0.000 0.304 234 V C -0.773 175.422 176.094 0.168 0.000 1.171 234 V CA 0.492 62.871 62.300 0.132 0.000 0.943 234 V CB 1.696 33.517 31.823 -0.004 0.000 1.037 234 V HN 2.357 nan 8.190 nan 0.000 0.427 235 A N 7.386 130.299 122.820 0.156 0.000 2.612 235 A HA 0.976 5.295 4.320 -0.001 0.000 0.293 235 A C -3.252 174.373 177.584 0.070 0.000 1.075 235 A CA -1.240 50.891 52.037 0.157 0.000 0.680 235 A CB 2.239 21.429 19.000 0.317 0.000 1.279 235 A HN 0.639 nan 8.150 nan 0.000 0.411 236 P HA 0.074 nan 4.420 nan 0.000 0.271 236 P C 0.674 177.992 177.300 0.030 0.000 1.233 236 P CA 0.544 63.658 63.100 0.022 0.000 0.789 236 P CB 0.628 32.341 31.700 0.022 0.000 0.951 237 E N 1.053 121.257 120.200 0.006 0.000 3.625 237 E HA -0.293 4.057 4.350 -0.001 0.000 0.476 237 E C 0.876 177.491 176.600 0.026 0.000 1.675 237 E CA 2.223 58.627 56.400 0.007 0.000 1.355 237 E CB -1.540 28.169 29.700 0.016 0.000 1.246 237 E HN 0.734 nan 8.360 nan 0.000 0.386 238 G N 0.629 109.460 108.800 0.053 0.000 4.644 238 G HA2 0.343 4.303 3.960 -0.001 0.000 0.307 238 G HA3 0.343 4.303 3.960 -0.001 0.000 0.307 238 G C -0.302 174.673 174.900 0.124 0.000 1.331 238 G CA 0.367 45.519 45.100 0.086 0.000 1.059 238 G HN 0.500 nan 8.290 nan 0.000 0.590 239 T N -0.859 113.788 114.554 0.155 0.000 2.899 239 T HA 0.469 4.819 4.350 -0.001 0.000 0.295 239 T C -2.423 172.398 174.700 0.203 0.000 1.033 239 T CA -1.414 60.778 62.100 0.154 0.000 1.084 239 T CB 1.556 70.511 68.868 0.144 0.000 0.979 239 T HN -0.054 nan 8.240 nan 0.000 0.532 240 P HA 0.148 nan 4.420 nan 0.000 0.264 240 P C 0.737 177.995 177.300 -0.070 0.000 1.193 240 P CA -0.373 62.749 63.100 0.038 0.000 0.763 240 P CB 0.569 32.275 31.700 0.010 0.000 0.810 241 K N 2.656 122.883 120.400 -0.288 0.000 2.152 241 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 241 K C 1.089 177.454 176.600 -0.392 0.000 1.048 241 K CA 1.604 57.408 56.287 -0.805 0.000 0.933 241 K CB 0.121 31.988 32.500 -1.056 0.000 0.721 241 K HN 0.309 nan 8.250 nan 0.000 0.447 242 E N 0.565 120.631 120.200 -0.223 0.000 2.047 242 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 242 E C 1.176 177.758 176.600 -0.030 0.000 0.987 242 E CA 0.949 57.272 56.400 -0.128 0.000 0.799 242 E CB 0.051 29.692 29.700 -0.097 0.000 0.752 242 E HN 0.202 nan 8.360 nan 0.000 0.449 243 Q N 0.300 120.094 119.800 -0.009 0.000 2.247 243 Q HA 0.194 4.534 4.340 -0.001 0.000 0.234 243 Q C -0.365 175.681 176.000 0.078 0.000 0.899 243 Q CA 0.023 55.851 55.803 0.042 0.000 0.951 243 Q CB 0.302 29.059 28.738 0.033 0.000 1.057 243 Q HN -0.027 nan 8.270 nan 0.000 0.444 244 S N -0.004 115.758 115.700 0.102 0.000 2.549 244 S HA 0.501 4.971 4.470 -0.001 0.000 0.297 244 S C 0.148 174.905 174.600 0.262 0.000 1.115 244 S CA -0.647 57.648 58.200 0.158 0.000 1.059 244 S CB 0.793 64.080 63.200 0.145 0.000 1.046 244 S HN 0.287 nan 8.310 nan 0.000 0.506 245 I N 6.522 127.185 120.570 0.155 0.000 2.668 245 I HA 0.185 4.354 4.170 -0.001 0.000 0.285 245 I C 0.612 176.803 176.117 0.123 0.000 1.168 245 I CA 0.504 61.846 61.300 0.069 0.000 1.424 245 I CB 0.028 37.946 38.000 -0.136 0.000 1.377 245 I HN 0.686 nan 8.210 nan 0.000 0.560 246 H N 3.288 122.438 119.070 0.133 0.000 2.990 246 H HA 0.554 5.109 4.556 -0.001 0.000 0.336 246 H C -1.644 173.842 175.328 0.264 0.000 1.306 246 H CA -1.046 55.044 56.048 0.070 0.000 1.118 246 H CB 1.687 31.313 29.762 -0.226 0.000 1.856 246 H HN 0.380 nan 8.280 nan 0.000 0.538 247 S N 0.541 116.387 115.700 0.245 0.000 2.557 247 S HA 0.490 4.960 4.470 -0.001 0.000 0.291 247 S C -0.992 173.762 174.600 0.257 0.000 1.116 247 S CA -0.853 57.472 58.200 0.209 0.000 0.992 247 S CB 0.919 64.219 63.200 0.167 0.000 1.028 247 S HN 0.597 nan 8.310 nan 0.000 0.484 248 R N 2.744 123.406 120.500 0.270 0.000 2.215 248 R HA 0.463 4.802 4.340 -0.001 0.000 0.336 248 R C 0.387 176.823 176.300 0.227 0.000 0.996 248 R CA -0.502 55.758 56.100 0.266 0.000 0.847 248 R CB 1.376 31.776 30.300 0.167 0.000 1.127 248 R HN 0.645 nan 8.270 nan 0.000 0.465 249 G N 1.867 110.850 108.800 0.305 0.000 2.320 249 G HA2 0.172 4.132 3.960 -0.001 0.000 0.300 249 G HA3 0.172 4.132 3.960 -0.001 0.000 0.300 249 G C -0.231 174.854 174.900 0.308 0.000 1.126 249 G CA -0.255 45.033 45.100 0.314 0.000 0.896 249 G HN 0.355 nan 8.290 nan 0.000 0.436 250 T N 3.166 117.803 114.554 0.138 0.000 2.780 250 T HA 0.313 4.663 4.350 -0.001 0.000 0.294 250 T C -0.428 174.225 174.700 -0.079 0.000 0.949 250 T CA 0.147 62.373 62.100 0.211 0.000 1.074 250 T CB 0.268 69.207 68.868 0.119 0.000 0.910 250 T HN 0.499 nan 8.240 nan 0.000 0.501 251 H N 3.713 123.062 119.070 0.465 0.000 3.108 251 H HA 0.368 4.923 4.556 -0.001 0.000 0.301 251 H C -0.687 174.919 175.328 0.463 0.000 1.139 251 H CA -0.341 56.038 56.048 0.552 0.000 1.552 251 H CB 0.708 30.792 29.762 0.537 0.000 1.663 251 H HN 0.471 nan 8.280 nan 0.000 0.517 252 I N 4.206 125.076 120.570 0.499 0.000 2.465 252 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 252 I C -0.323 176.072 176.117 0.463 0.000 1.014 252 I CA -0.624 60.901 61.300 0.375 0.000 1.093 252 I CB 2.339 40.400 38.000 0.101 0.000 1.267 252 I HN 0.181 nan 8.210 nan 0.000 0.431 253 L N 5.351 126.798 121.223 0.372 0.000 2.334 253 L HA 0.648 4.988 4.340 -0.001 0.000 0.276 253 L C -0.389 176.697 176.870 0.360 0.000 1.014 253 L CA -0.383 54.654 54.840 0.330 0.000 0.815 253 L CB 2.041 44.253 42.059 0.256 0.000 1.268 253 L HN 0.511 nan 8.230 nan 0.000 0.428 254 T N 2.411 117.157 114.554 0.320 0.000 2.949 254 T HA 0.349 4.699 4.350 -0.001 0.000 0.300 254 T C -2.646 172.052 174.700 -0.003 0.000 0.988 254 T CA -1.283 60.943 62.100 0.210 0.000 0.993 254 T CB 1.972 71.051 68.868 0.352 0.000 0.984 254 T HN 0.209 nan 8.240 nan 0.000 0.442 255 P HA 0.125 nan 4.420 nan 0.000 0.265 255 P C 0.551 177.662 177.300 -0.316 0.000 1.193 255 P CA 0.155 63.041 63.100 -0.358 0.000 0.765 255 P CB 1.123 32.421 31.700 -0.669 0.000 0.823 256 E N 1.753 121.824 120.200 -0.215 0.000 2.192 256 E HA 0.026 4.376 4.350 -0.001 0.000 0.196 256 E C 0.299 176.842 176.600 -0.095 0.000 0.922 256 E CA 0.630 56.931 56.400 -0.166 0.000 0.924 256 E CB 0.432 29.980 29.700 -0.253 0.000 0.911 256 E HN 0.557 nan 8.360 nan 0.000 0.478 257 T N -1.951 112.622 114.554 0.032 0.000 2.773 257 T HA 0.249 4.598 4.350 -0.001 0.000 0.278 257 T C 0.726 175.635 174.700 0.348 0.000 1.011 257 T CA -0.388 61.824 62.100 0.187 0.000 1.014 257 T CB 1.325 70.261 68.868 0.114 0.000 1.293 257 T HN -0.010 nan 8.240 nan 0.000 0.554 258 E N 0.527 120.903 120.200 0.293 0.000 2.153 258 E HA 0.059 4.408 4.350 -0.001 0.000 0.194 258 E C 1.494 178.166 176.600 0.121 0.000 0.988 258 E CA 1.606 58.095 56.400 0.148 0.000 0.811 258 E CB -0.641 29.050 29.700 -0.016 0.000 0.746 258 E HN 0.776 nan 8.360 nan 0.000 0.466 259 A N -0.231 122.643 122.820 0.090 0.000 2.574 259 A HA 0.447 4.767 4.320 -0.001 0.000 0.283 259 A C -0.065 177.534 177.584 0.024 0.000 1.270 259 A CA 0.233 52.299 52.037 0.049 0.000 0.945 259 A CB -0.011 19.005 19.000 0.027 0.000 1.127 259 A HN 0.184 nan 8.150 nan 0.000 0.522 260 S N -1.080 114.636 115.700 0.026 0.000 2.570 260 S HA 0.727 5.197 4.470 -0.001 0.000 0.270 260 S C -0.603 173.921 174.600 -0.126 0.000 1.149 260 S CA -0.245 57.907 58.200 -0.080 0.000 0.837 260 S CB 1.243 64.417 63.200 -0.044 0.000 1.124 260 S HN 1.356 nan 8.310 nan 0.000 0.465 261 C N 0.261 119.388 119.300 -0.289 0.000 3.288 261 C HA 0.779 5.238 4.460 -0.001 0.000 0.318 261 C C -1.097 173.663 174.990 -0.383 0.000 1.356 261 C CA -0.768 58.090 59.018 -0.266 0.000 1.359 261 C CB 0.644 28.360 27.740 -0.040 0.000 1.688 261 C HN 1.027 nan 8.230 nan 0.000 0.467 262 H N 0.302 119.378 119.070 0.011 0.000 2.458 262 H HA 0.413 4.968 4.556 -0.001 0.000 0.330 262 H C -1.475 173.791 175.328 -0.103 0.000 1.111 262 H CA 0.110 56.141 56.048 -0.028 0.000 1.245 262 H CB 1.493 31.341 29.762 0.143 0.000 1.456 262 H HN 0.845 nan 8.280 nan 0.000 0.488 263 Y N 3.371 123.431 120.300 -0.400 0.000 2.326 263 Y HA 0.259 4.809 4.550 -0.001 0.000 0.331 263 Y C -1.414 174.256 175.900 -0.383 0.000 0.962 263 Y CA -1.005 56.970 58.100 -0.209 0.000 1.167 263 Y CB 0.720 39.138 38.460 -0.069 0.000 1.148 263 Y HN 0.405 nan 8.280 nan 0.000 0.463 264 F N 7.596 127.759 119.950 0.354 0.000 2.411 264 F HA 0.395 4.922 4.527 -0.000 0.000 0.352 264 F C -0.613 175.167 175.800 -0.033 0.000 1.123 264 F CA -0.920 57.072 58.000 -0.013 0.000 1.044 264 F CB 0.729 39.691 39.000 -0.062 0.000 1.135 264 F HN 0.330 nan 8.300 nan 0.000 0.461 265 F N 0.362 120.258 119.950 -0.090 0.000 2.579 265 F HA 1.044 5.571 4.527 -0.000 0.000 0.324 265 F C -0.214 175.506 175.800 -0.132 0.000 1.058 265 F CA -1.675 56.194 58.000 -0.220 0.000 0.944 265 F CB 1.698 40.443 39.000 -0.424 0.000 1.245 265 F HN 0.626 nan 8.300 nan 0.000 0.477 266 G N -0.196 108.643 108.800 0.064 0.000 2.547 266 G HA2 0.487 4.447 3.960 -0.001 0.000 0.291 266 G HA3 0.487 4.447 3.960 -0.001 0.000 0.291 266 G C -2.201 172.759 174.900 0.101 0.000 1.471 266 G CA -0.731 44.415 45.100 0.077 0.000 0.798 266 G HN 0.957 nan 8.290 nan 0.000 0.504 267 S N -0.446 115.322 115.700 0.113 0.000 2.647 267 S HA 0.721 5.191 4.470 -0.001 0.000 0.300 267 S C -0.555 174.075 174.600 0.050 0.000 1.129 267 S CA -0.429 57.838 58.200 0.111 0.000 1.029 267 S CB 1.456 64.733 63.200 0.128 0.000 1.007 267 S HN 0.842 nan 8.310 nan 0.000 0.484 268 S N 4.811 120.545 115.700 0.056 0.000 2.601 268 S HA 0.453 4.923 4.470 -0.001 0.000 0.312 268 S C -0.054 174.623 174.600 0.128 0.000 1.107 268 S CA -0.932 57.297 58.200 0.048 0.000 1.129 268 S CB 0.493 63.663 63.200 -0.049 0.000 0.982 268 S HN 0.844 nan 8.310 nan 0.000 0.469 269 R N 1.827 122.318 120.500 -0.015 0.000 2.720 269 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 269 R C 0.071 176.200 176.300 -0.284 0.000 0.991 269 R CA -0.829 55.120 56.100 -0.251 0.000 1.010 269 R CB 0.429 30.164 30.300 -0.942 0.000 1.141 269 R HN 0.426 nan 8.270 nan 0.000 0.494 270 N N 1.186 119.641 118.700 -0.409 0.000 2.238 270 N HA 0.076 4.815 4.740 -0.001 0.000 0.222 270 N C -0.901 174.480 175.510 -0.215 0.000 1.133 270 N CA -0.513 52.251 53.050 -0.477 0.000 0.854 270 N CB 0.037 38.117 38.487 -0.679 0.000 1.041 270 N HN 0.572 nan 8.380 nan 0.000 0.510 271 F N -3.558 116.243 119.950 -0.248 0.000 2.588 271 F HA 0.739 5.266 4.527 -0.001 0.000 0.314 271 F C 0.952 176.658 175.800 -0.157 0.000 1.069 271 F CA -0.905 56.984 58.000 -0.185 0.000 0.931 271 F CB 1.333 40.225 39.000 -0.180 0.000 1.260 271 F HN -0.072 nan 8.300 nan 0.000 0.465 272 G N 2.153 110.967 108.800 0.023 0.000 2.283 272 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.280 272 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.280 272 G C 0.702 175.522 174.900 -0.134 0.000 1.029 272 G CA 0.656 45.734 45.100 -0.035 0.000 0.840 272 G HN 0.879 nan 8.290 nan 0.000 0.505 273 I N -0.356 120.129 120.570 -0.142 0.000 2.236 273 I HA -0.145 4.024 4.170 -0.001 0.000 0.249 273 I C 1.465 177.530 176.117 -0.087 0.000 1.102 273 I CA 1.837 63.056 61.300 -0.135 0.000 1.365 273 I CB -0.100 37.831 38.000 -0.115 0.000 1.051 273 I HN 0.177 nan 8.210 nan 0.000 0.420 274 D N 0.041 120.406 120.400 -0.059 0.000 2.559 274 D HA 0.073 4.712 4.640 -0.001 0.000 0.234 274 D C -0.149 176.135 176.300 -0.027 0.000 1.226 274 D CA 0.159 54.136 54.000 -0.038 0.000 0.830 274 D CB 0.133 40.918 40.800 -0.026 0.000 1.028 274 D HN 0.171 nan 8.370 nan 0.000 0.492 275 D N 1.051 121.431 120.400 -0.034 0.000 2.441 275 D HA 0.185 4.825 4.640 -0.001 0.000 0.231 275 D C -1.798 174.493 176.300 -0.014 0.000 1.073 275 D CA -2.245 51.746 54.000 -0.015 0.000 0.850 275 D CB 2.236 43.035 40.800 -0.001 0.000 1.062 275 D HN -0.176 nan 8.370 nan 0.000 0.524 276 P HA -0.098 nan 4.420 nan 0.000 0.219 276 P C 0.921 178.230 177.300 0.015 0.000 1.146 276 P CA 0.787 63.888 63.100 0.002 0.000 0.808 276 P CB 0.489 32.193 31.700 0.005 0.000 0.779 277 E N -1.253 118.960 120.200 0.022 0.000 2.152 277 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 277 E C 1.809 178.441 176.600 0.052 0.000 0.983 277 E CA 0.920 57.343 56.400 0.039 0.000 0.818 277 E CB -0.716 29.009 29.700 0.042 0.000 0.758 277 E HN 0.240 nan 8.360 nan 0.000 0.467 278 M N 1.323 120.946 119.600 0.039 0.000 2.254 278 M HA -0.074 4.406 4.480 -0.001 0.000 0.265 278 M C 0.988 177.300 176.300 0.019 0.000 1.066 278 M CA 1.225 56.552 55.300 0.044 0.000 1.123 278 M CB -0.094 32.504 32.600 -0.003 0.000 1.388 278 M HN -0.176 nan 8.290 nan 0.000 0.425 279 D N -0.448 119.952 120.400 0.000 0.000 2.117 279 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 279 D C 1.977 178.308 176.300 0.052 0.000 0.987 279 D CA 1.669 55.673 54.000 0.007 0.000 0.829 279 D CB -0.742 40.059 40.800 0.001 0.000 0.961 279 D HN 0.515 nan 8.370 nan 0.000 0.460 280 G N 0.462 109.296 108.800 0.057 0.000 2.422 280 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 280 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 280 G C 1.851 176.814 174.900 0.105 0.000 1.146 280 G CA 0.633 45.777 45.100 0.073 0.000 0.769 280 G HN 0.230 nan 8.290 nan 0.000 0.547 281 V N 0.696 120.685 119.914 0.125 0.000 2.307 281 V HA -0.097 4.023 4.120 -0.001 0.000 0.245 281 V C 2.901 179.137 176.094 0.237 0.000 1.045 281 V CA 1.441 63.848 62.300 0.179 0.000 1.024 281 V CB -0.328 31.628 31.823 0.221 0.000 0.651 281 V HN 0.343 nan 8.190 nan 0.000 0.449 282 L N -0.756 120.597 121.223 0.218 0.000 2.093 282 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 282 L C 2.733 179.760 176.870 0.262 0.000 1.085 282 L CA 1.491 56.487 54.840 0.260 0.000 0.755 282 L CB -0.487 41.665 42.059 0.154 0.000 0.904 282 L HN 0.218 nan 8.230 nan 0.000 0.435 283 R N -0.897 119.710 120.500 0.178 0.000 2.090 283 R HA -0.072 4.268 4.340 -0.001 0.000 0.228 283 R C 2.469 178.841 176.300 0.120 0.000 1.110 283 R CA 1.335 57.525 56.100 0.150 0.000 0.973 283 R CB -0.259 30.108 30.300 0.111 0.000 0.869 283 R HN 0.257 nan 8.270 nan 0.000 0.440 284 S N 0.504 116.284 115.700 0.133 0.000 2.368 284 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 284 S C 1.357 176.016 174.600 0.098 0.000 1.030 284 S CA 0.995 59.255 58.200 0.100 0.000 0.999 284 S CB -0.294 62.972 63.200 0.112 0.000 0.844 284 S HN 0.544 nan 8.310 nan 0.000 0.459 285 W N 2.509 123.806 121.300 -0.005 0.000 2.358 285 W HA -0.180 4.479 4.660 -0.000 0.000 0.303 285 W C 1.726 178.177 176.519 -0.114 0.000 1.208 285 W CA 1.398 58.715 57.345 -0.046 0.000 1.274 285 W CB -0.487 28.974 29.460 0.001 0.000 1.138 285 W HN 0.392 nan 8.180 nan 0.000 0.515 286 Q N 0.476 120.179 119.800 -0.161 0.000 2.084 286 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 286 Q C 2.599 178.273 176.000 -0.544 0.000 0.978 286 Q CA 2.043 57.569 55.803 -0.460 0.000 0.844 286 Q CB -0.585 28.009 28.738 -0.240 0.000 0.898 286 Q HN 0.292 nan 8.270 nan 0.000 0.426 287 A N 0.543 123.197 122.820 -0.277 0.000 1.929 287 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 287 A C 2.026 179.473 177.584 -0.228 0.000 1.176 287 A CA 1.546 53.460 52.037 -0.205 0.000 0.628 287 A CB -0.318 18.640 19.000 -0.070 0.000 0.816 287 A HN 0.227 nan 8.150 nan 0.000 0.444 288 Q N -0.311 119.340 119.800 -0.249 0.000 2.089 288 Q HA 0.176 4.516 4.340 -0.001 0.000 0.195 288 Q C 2.036 177.839 176.000 -0.329 0.000 0.963 288 Q CA 2.053 57.720 55.803 -0.226 0.000 0.834 288 Q CB -0.549 28.097 28.738 -0.153 0.000 0.906 288 Q HN 0.463 nan 8.270 nan 0.000 0.452 289 A N -0.208 122.217 122.820 -0.659 0.000 1.843 289 A HA 0.014 4.334 4.320 -0.001 0.000 0.213 289 A C 1.847 179.148 177.584 -0.472 0.000 1.202 289 A CA 1.152 52.683 52.037 -0.843 0.000 0.607 289 A CB -0.674 16.994 19.000 -2.220 0.000 0.847 289 A HN 0.367 nan 8.150 nan 0.000 0.445 290 L N -0.267 120.600 121.223 -0.593 0.000 1.982 290 L HA -0.067 4.273 4.340 -0.001 0.000 0.206 290 L C 2.543 179.270 176.870 -0.238 0.000 1.078 290 L CA 1.568 56.197 54.840 -0.352 0.000 0.749 290 L CB -1.099 40.573 42.059 -0.646 0.000 0.894 290 L HN 0.181 nan 8.230 nan 0.000 0.436 291 V N -0.785 118.914 119.914 -0.359 0.000 2.720 291 V HA -0.228 3.891 4.120 -0.001 0.000 0.256 291 V C 2.213 178.240 176.094 -0.111 0.000 1.082 291 V CA 1.539 63.717 62.300 -0.203 0.000 1.101 291 V CB -0.634 31.073 31.823 -0.194 0.000 0.693 291 V HN 0.443 nan 8.190 nan 0.000 0.479 292 K N -0.561 119.766 120.400 -0.122 0.000 2.324 292 K HA 0.125 4.445 4.320 -0.001 0.000 0.222 292 K C 2.100 178.676 176.600 -0.041 0.000 1.107 292 K CA 0.315 56.559 56.287 -0.071 0.000 0.873 292 K CB -0.007 32.449 32.500 -0.073 0.000 1.270 292 K HN 0.283 nan 8.250 nan 0.000 0.456 293 E N 1.632 121.813 120.200 -0.033 0.000 2.033 293 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 293 E C 1.646 178.267 176.600 0.035 0.000 1.011 293 E CA 1.712 58.126 56.400 0.023 0.000 0.815 293 E CB -0.058 29.709 29.700 0.112 0.000 0.755 293 E HN 0.215 nan 8.360 nan 0.000 0.451 294 D N 0.210 120.665 120.400 0.091 0.000 2.144 294 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 294 D C 1.831 178.136 176.300 0.009 0.000 0.984 294 D CA 0.923 54.962 54.000 0.065 0.000 0.834 294 D CB -0.150 40.729 40.800 0.132 0.000 0.955 294 D HN 0.083 nan 8.370 nan 0.000 0.465 295 K N 0.899 121.304 120.400 0.009 0.000 2.063 295 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 295 K C 2.026 178.613 176.600 -0.022 0.000 1.048 295 K CA 0.887 57.169 56.287 -0.010 0.000 0.928 295 K CB -0.004 32.489 32.500 -0.012 0.000 0.713 295 K HN -0.090 nan 8.250 nan 0.000 0.442 296 V N 0.725 120.626 119.914 -0.020 0.000 2.332 296 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 296 V C 2.334 178.409 176.094 -0.031 0.000 1.055 296 V CA 1.677 63.962 62.300 -0.024 0.000 1.038 296 V CB -0.208 31.602 31.823 -0.021 0.000 0.651 296 V HN 0.190 nan 8.190 nan 0.000 0.450 297 V N 0.546 120.439 119.914 -0.036 0.000 2.270 297 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 297 V C 2.542 178.603 176.094 -0.054 0.000 1.043 297 V CA 2.138 64.409 62.300 -0.047 0.000 1.014 297 V CB -0.555 31.233 31.823 -0.058 0.000 0.645 297 V HN 0.549 nan 8.190 nan 0.000 0.447 298 V N -1.337 118.542 119.914 -0.059 0.000 2.515 298 V HA -0.194 3.925 4.120 -0.001 0.000 0.250 298 V C 2.093 178.156 176.094 -0.053 0.000 1.058 298 V CA 1.963 64.224 62.300 -0.065 0.000 1.064 298 V CB -0.926 30.851 31.823 -0.077 0.000 0.675 298 V HN 0.615 nan 8.190 nan 0.000 0.461 299 E N 1.274 121.447 120.200 -0.045 0.000 2.152 299 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 299 E C 2.380 178.961 176.600 -0.032 0.000 0.983 299 E CA 1.187 57.565 56.400 -0.037 0.000 0.818 299 E CB -0.303 29.379 29.700 -0.031 0.000 0.758 299 E HN 0.726 nan 8.360 nan 0.000 0.467 300 A N 1.210 124.009 122.820 -0.034 0.000 1.930 300 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 300 A C 2.131 179.694 177.584 -0.035 0.000 1.175 300 A CA 0.814 52.831 52.037 -0.034 0.000 0.627 300 A CB -0.422 18.556 19.000 -0.037 0.000 0.815 300 A HN 0.115 nan 8.150 nan 0.000 0.443 301 I N -0.750 119.796 120.570 -0.040 0.000 2.252 301 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 301 I C 2.505 178.604 176.117 -0.030 0.000 1.102 301 I CA 1.616 62.893 61.300 -0.039 0.000 1.385 301 I CB -0.226 37.744 38.000 -0.049 0.000 1.064 301 I HN 0.349 nan 8.210 nan 0.000 0.414 302 E N 1.551 121.732 120.200 -0.031 0.000 2.118 302 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 302 E C 2.178 178.771 176.600 -0.012 0.000 0.992 302 E CA 1.444 57.830 56.400 -0.023 0.000 0.804 302 E CB -0.078 29.607 29.700 -0.025 0.000 0.741 302 E HN 0.266 nan 8.360 nan 0.000 0.458 303 R N -0.460 120.032 120.500 -0.013 0.000 2.237 303 R HA 0.027 4.367 4.340 -0.001 0.000 0.219 303 R C 1.746 178.047 176.300 0.002 0.000 1.080 303 R CA 0.928 57.025 56.100 -0.006 0.000 0.995 303 R CB -0.038 30.255 30.300 -0.013 0.000 0.875 303 R HN 0.060 nan 8.270 nan 0.000 0.462 304 R N -0.355 120.146 120.500 0.001 0.000 2.362 304 R HA 0.121 4.460 4.340 -0.001 0.000 0.227 304 R C 1.861 178.195 176.300 0.058 0.000 0.905 304 R CA -0.119 55.994 56.100 0.022 0.000 1.067 304 R CB 0.166 30.462 30.300 -0.007 0.000 1.078 304 R HN 0.067 nan 8.270 nan 0.000 0.516 305 R N 1.062 121.579 120.500 0.030 0.000 2.073 305 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 305 R C 1.944 178.264 176.300 0.034 0.000 1.134 305 R CA 1.742 57.855 56.100 0.022 0.000 0.952 305 R CB -0.182 30.118 30.300 -0.000 0.000 0.850 305 R HN 0.212 nan 8.270 nan 0.000 0.433 306 A N 0.106 122.951 122.820 0.040 0.000 1.883 306 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 306 A C 2.056 179.668 177.584 0.047 0.000 1.186 306 A CA 1.583 53.641 52.037 0.034 0.000 0.624 306 A CB -0.988 18.035 19.000 0.039 0.000 0.822 306 A HN 0.635 nan 8.150 nan 0.000 0.444 307 Y N 0.878 121.166 120.300 -0.020 0.000 2.145 307 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 307 Y C 2.555 178.442 175.900 -0.021 0.000 1.145 307 Y CA 2.350 60.438 58.100 -0.020 0.000 1.148 307 Y CB -0.231 38.217 38.460 -0.019 0.000 0.981 307 Y HN 0.215 nan 8.280 nan 0.000 0.507 308 V N -1.730 118.267 119.914 0.138 0.000 2.407 308 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 308 V C 1.764 177.829 176.094 -0.048 0.000 1.055 308 V CA 2.207 64.537 62.300 0.051 0.000 1.049 308 V CB -0.779 31.084 31.823 0.066 0.000 0.662 308 V HN 0.464 nan 8.190 nan 0.000 0.455 309 E N 1.235 121.408 120.200 -0.046 0.000 2.072 309 E HA -0.001 4.349 4.350 -0.001 0.000 0.190 309 E C 2.458 179.003 176.600 -0.093 0.000 0.982 309 E CA 1.158 57.523 56.400 -0.059 0.000 0.803 309 E CB -0.415 29.260 29.700 -0.041 0.000 0.755 309 E HN 0.693 nan 8.360 nan 0.000 0.453 310 A N 1.796 124.541 122.820 -0.125 0.000 1.940 310 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 310 A C 1.279 178.751 177.584 -0.185 0.000 1.176 310 A CA 1.093 53.040 52.037 -0.150 0.000 0.631 310 A CB -0.302 18.591 19.000 -0.178 0.000 0.814 310 A HN 0.143 nan 8.150 nan 0.000 0.446 311 N N -1.595 116.949 118.700 -0.261 0.000 2.491 311 N HA 0.381 5.121 4.740 -0.001 0.000 0.279 311 N C 0.380 175.810 175.510 -0.133 0.000 1.236 311 N CA 0.409 53.321 53.050 -0.230 0.000 0.982 311 N CB 0.826 39.099 38.487 -0.358 0.000 1.194 311 N HN 0.140 nan 8.380 nan 0.000 0.582 312 G N 0.445 109.190 108.800 -0.091 0.000 3.949 312 G HA2 0.290 4.250 3.960 -0.001 0.000 0.295 312 G HA3 0.290 4.250 3.960 -0.001 0.000 0.295 312 G C 0.302 175.178 174.900 -0.041 0.000 1.286 312 G CA -0.251 44.814 45.100 -0.059 0.000 1.171 312 G HN 0.420 nan 8.290 nan 0.000 0.586 313 I N 0.878 121.426 120.570 -0.037 0.000 2.471 313 I HA 0.246 4.415 4.170 -0.001 0.000 0.286 313 I C 0.510 176.620 176.117 -0.011 0.000 1.079 313 I CA -0.026 61.268 61.300 -0.010 0.000 1.398 313 I CB 0.722 38.736 38.000 0.024 0.000 1.403 313 I HN 0.052 nan 8.210 nan 0.000 0.530 314 R N 6.637 127.130 120.500 -0.011 0.000 2.711 314 R HA 0.532 4.872 4.340 -0.001 0.000 0.284 314 R C -2.265 174.026 176.300 -0.014 0.000 0.968 314 R CA -1.679 54.412 56.100 -0.016 0.000 0.924 314 R CB 1.298 31.587 30.300 -0.019 0.000 1.162 314 R HN 0.471 nan 8.270 nan 0.000 0.465 315 P HA 0.158 nan 4.420 nan 0.000 0.271 315 P C -1.272 176.016 177.300 -0.020 0.000 1.218 315 P CA -0.420 62.667 63.100 -0.021 0.000 0.780 315 P CB 1.086 32.769 31.700 -0.029 0.000 0.901 316 A N 4.540 127.349 122.820 -0.019 0.000 2.253 316 A HA 0.485 4.805 4.320 -0.001 0.000 0.316 316 A C 0.437 178.011 177.584 -0.017 0.000 1.327 316 A CA -0.717 51.310 52.037 -0.017 0.000 0.917 316 A CB 0.049 19.040 19.000 -0.015 0.000 1.162 316 A HN 0.438 nan 8.150 nan 0.000 0.535 317 M N 2.497 122.087 119.600 -0.017 0.000 2.242 317 M HA 0.363 4.843 4.480 -0.001 0.000 0.344 317 M C -0.087 176.208 176.300 -0.009 0.000 1.140 317 M CA 0.323 55.614 55.300 -0.014 0.000 1.160 317 M CB 0.227 32.817 32.600 -0.016 0.000 1.491 317 M HN 0.561 nan 8.290 nan 0.000 0.459 318 L N 0.635 121.855 121.223 -0.004 0.000 2.299 318 L HA 0.421 4.761 4.340 -0.001 0.000 0.268 318 L C 1.494 178.367 176.870 0.005 0.000 1.012 318 L CA -0.480 54.361 54.840 0.002 0.000 0.816 318 L CB 1.195 43.260 42.059 0.009 0.000 1.355 318 L HN 0.848 nan 8.230 nan 0.000 0.457 319 S N -1.149 114.555 115.700 0.007 0.000 2.442 319 S HA -0.147 4.322 4.470 -0.001 0.000 0.236 319 S C 1.524 176.130 174.600 0.011 0.000 1.007 319 S CA 0.863 59.066 58.200 0.004 0.000 0.965 319 S CB -0.863 62.335 63.200 -0.002 0.000 0.773 319 S HN 0.806 nan 8.310 nan 0.000 0.504 320 C N 0.089 119.404 119.300 0.025 0.000 2.626 320 C HA 0.363 4.822 4.460 -0.001 0.000 0.266 320 C C 1.397 176.412 174.990 0.041 0.000 1.317 320 C CA -0.502 58.541 59.018 0.042 0.000 1.716 320 C CB -1.042 26.746 27.740 0.080 0.000 1.819 320 C HN 0.365 nan 8.230 nan 0.000 0.578 321 D N 1.391 121.804 120.400 0.022 0.000 2.340 321 D HA -0.046 4.594 4.640 -0.001 0.000 0.220 321 D C 1.961 178.259 176.300 -0.004 0.000 1.039 321 D CA 0.456 54.461 54.000 0.008 0.000 0.866 321 D CB -0.158 40.639 40.800 -0.005 0.000 0.913 321 D HN 0.758 nan 8.370 nan 0.000 0.523 322 E N 1.691 121.891 120.200 0.002 0.000 2.048 322 E HA -0.265 4.084 4.350 -0.001 0.000 0.202 322 E C 1.998 178.589 176.600 -0.015 0.000 1.021 322 E CA 1.618 58.015 56.400 -0.006 0.000 0.825 322 E CB 0.062 29.764 29.700 0.004 0.000 0.756 322 E HN 0.137 nan 8.360 nan 0.000 0.454 323 A N 1.118 123.938 122.820 -0.001 0.000 1.883 323 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 323 A C 2.474 180.023 177.584 -0.059 0.000 1.186 323 A CA 2.428 54.459 52.037 -0.009 0.000 0.624 323 A CB -1.117 17.903 19.000 0.032 0.000 0.822 323 A HN 0.492 nan 8.150 nan 0.000 0.444 324 A N -0.777 122.014 122.820 -0.048 0.000 1.902 324 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 324 A C 2.243 179.756 177.584 -0.118 0.000 1.181 324 A CA 1.845 53.831 52.037 -0.086 0.000 0.623 324 A CB -0.978 17.991 19.000 -0.053 0.000 0.818 324 A HN 0.428 nan 8.150 nan 0.000 0.443 325 V N -0.220 119.643 119.914 -0.084 0.000 2.407 325 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 325 V C 2.661 178.690 176.094 -0.109 0.000 1.055 325 V CA 2.301 64.550 62.300 -0.085 0.000 1.049 325 V CB -0.771 31.020 31.823 -0.054 0.000 0.662 325 V HN 0.529 nan 8.190 nan 0.000 0.455 326 R N -0.667 119.766 120.500 -0.113 0.000 2.075 326 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 326 R C 2.253 178.407 176.300 -0.244 0.000 1.126 326 R CA 1.341 57.364 56.100 -0.129 0.000 0.963 326 R CB -0.492 29.756 30.300 -0.087 0.000 0.858 326 R HN 0.379 nan 8.270 nan 0.000 0.435 327 V N 0.159 119.851 119.914 -0.370 0.000 2.343 327 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 327 V C 2.333 178.128 176.094 -0.499 0.000 1.051 327 V CA 2.067 63.928 62.300 -0.732 0.000 1.036 327 V CB -0.402 30.874 31.823 -0.912 0.000 0.654 327 V HN 0.374 nan 8.190 nan 0.000 0.451 328 S N -0.484 115.037 115.700 -0.298 0.000 2.383 328 S HA -0.224 4.245 4.470 -0.001 0.000 0.229 328 S C 2.158 176.676 174.600 -0.136 0.000 1.030 328 S CA 1.678 59.763 58.200 -0.191 0.000 1.002 328 S CB -0.223 62.891 63.200 -0.142 0.000 0.829 328 S HN 0.586 nan 8.310 nan 0.000 0.467 329 R N 0.303 120.726 120.500 -0.128 0.000 2.115 329 R HA 0.065 4.405 4.340 -0.001 0.000 0.226 329 R C 2.348 178.617 176.300 -0.051 0.000 1.100 329 R CA 1.194 57.250 56.100 -0.074 0.000 0.980 329 R CB -0.146 30.118 30.300 -0.060 0.000 0.875 329 R HN 0.383 nan 8.270 nan 0.000 0.445 330 E N 0.865 121.009 120.200 -0.094 0.000 2.072 330 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 330 E C 2.027 178.672 176.600 0.076 0.000 0.985 330 E CA 0.996 57.392 56.400 -0.006 0.000 0.801 330 E CB -0.069 29.607 29.700 -0.041 0.000 0.750 330 E HN 0.374 nan 8.360 nan 0.000 0.452 331 I N 1.051 121.642 120.570 0.035 0.000 2.226 331 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 331 I C 2.633 178.812 176.117 0.103 0.000 1.100 331 I CA 1.119 62.502 61.300 0.139 0.000 1.374 331 I CB -0.247 37.824 38.000 0.117 0.000 1.057 331 I HN 0.143 nan 8.210 nan 0.000 0.413 332 E N 1.717 121.941 120.200 0.040 0.000 2.085 332 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 332 E C 2.123 178.752 176.600 0.048 0.000 0.994 332 E CA 1.416 57.835 56.400 0.032 0.000 0.801 332 E CB 0.091 29.791 29.700 0.000 0.000 0.743 332 E HN 0.407 nan 8.360 nan 0.000 0.453 333 K N 0.204 120.634 120.400 0.051 0.000 2.097 333 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 333 K C 2.286 178.933 176.600 0.078 0.000 1.049 333 K CA 1.261 57.583 56.287 0.058 0.000 0.933 333 K CB -0.139 32.397 32.500 0.060 0.000 0.717 333 K HN 0.234 nan 8.250 nan 0.000 0.442 334 L N 0.987 122.274 121.223 0.107 0.000 2.141 334 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 334 L C 2.138 179.071 176.870 0.105 0.000 1.094 334 L CA 1.255 56.166 54.840 0.120 0.000 0.763 334 L CB -0.364 41.794 42.059 0.164 0.000 0.908 334 L HN 0.230 nan 8.230 nan 0.000 0.437 335 E N -0.196 120.065 120.200 0.103 0.000 2.072 335 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 335 E C 2.216 178.852 176.600 0.060 0.000 0.985 335 E CA 0.999 57.451 56.400 0.087 0.000 0.801 335 E CB -0.052 29.694 29.700 0.076 0.000 0.750 335 E HN 0.577 nan 8.360 nan 0.000 0.452 336 Q N 0.524 120.354 119.800 0.051 0.000 2.083 336 Q HA -0.067 4.273 4.340 -0.001 0.000 0.198 336 Q C 2.378 178.404 176.000 0.043 0.000 0.969 336 Q CA 0.840 56.666 55.803 0.039 0.000 0.838 336 Q CB -0.067 28.690 28.738 0.032 0.000 0.900 336 Q HN 0.283 nan 8.270 nan 0.000 0.436 337 L N 0.648 121.902 121.223 0.052 0.000 2.127 337 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 337 L C 2.366 179.268 176.870 0.055 0.000 1.089 337 L CA 1.167 56.039 54.840 0.054 0.000 0.757 337 L CB -0.278 41.819 42.059 0.063 0.000 0.899 337 L HN 0.322 nan 8.230 nan 0.000 0.434 338 E N -0.001 120.235 120.200 0.059 0.000 2.112 338 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 338 E C 2.241 178.870 176.600 0.048 0.000 0.979 338 E CA 0.803 57.238 56.400 0.058 0.000 0.814 338 E CB 0.073 29.812 29.700 0.065 0.000 0.762 338 E HN 0.428 nan 8.360 nan 0.000 0.460 339 A N 0.814 123.659 122.820 0.042 0.000 2.015 339 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 339 A C 2.129 179.730 177.584 0.029 0.000 1.163 339 A CA 1.278 53.335 52.037 0.032 0.000 0.646 339 A CB -0.317 18.697 19.000 0.024 0.000 0.806 339 A HN 0.305 nan 8.150 nan 0.000 0.448 340 A N -1.203 121.636 122.820 0.031 0.000 2.259 340 A HA 0.223 4.543 4.320 -0.001 0.000 0.208 340 A C 1.894 179.496 177.584 0.030 0.000 1.201 340 A CA 1.051 53.105 52.037 0.028 0.000 0.824 340 A CB -0.343 18.674 19.000 0.029 0.000 0.838 340 A HN 0.477 nan 8.150 nan 0.000 0.485 341 R N -0.778 119.743 120.500 0.035 0.000 2.191 341 R HA 0.354 4.693 4.340 -0.001 0.000 0.196 341 R C 0.744 177.064 176.300 0.033 0.000 0.991 341 R CA 0.631 56.753 56.100 0.037 0.000 1.075 341 R CB 0.003 30.331 30.300 0.047 0.000 1.040 341 R HN 0.570 nan 8.270 nan 0.000 0.526 342 L N 0.000 121.242 121.223 0.032 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 342 L CA 0.000 54.857 54.840 0.029 0.000 0.813 342 L CB 0.000 42.079 42.059 0.033 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502