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 1huk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF F 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.750 174.700 0.083 0.000 1.109 1 T CA 0.000 62.138 62.100 0.063 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 Y N 2.803 123.127 120.300 0.040 0.000 2.453 2 Y HA 0.394 4.956 4.550 0.019 0.000 0.273 2 Y C 1.661 177.602 175.900 0.068 0.000 1.130 2 Y CA 1.507 59.635 58.100 0.047 0.000 1.271 2 Y CB 0.326 38.810 38.460 0.040 0.000 1.253 2 Y HN 0.287 nan 8.280 nan 0.000 0.512 3 T N -3.050 111.680 114.554 0.293 0.000 2.762 3 T HA 0.550 4.911 4.350 0.020 0.000 0.272 3 T C -0.536 174.263 174.700 0.164 0.000 0.982 3 T CA -0.748 61.472 62.100 0.201 0.000 1.013 3 T CB 1.653 70.585 68.868 0.106 0.000 1.309 3 T HN -0.045 nan 8.240 nan 0.000 0.572 4 T N 0.825 115.465 114.554 0.143 0.000 2.841 4 T HA 0.606 4.968 4.350 0.020 0.000 0.283 4 T C -0.879 173.881 174.700 0.100 0.000 1.000 4 T CA -0.681 61.502 62.100 0.138 0.000 0.977 4 T CB 1.262 70.238 68.868 0.181 0.000 0.979 4 T HN 0.686 nan 8.240 nan 0.000 0.446 5 R N 3.263 123.830 120.500 0.113 0.000 2.310 5 R HA 0.360 4.712 4.340 0.020 0.000 0.316 5 R C -0.535 175.832 176.300 0.113 0.000 1.004 5 R CA -0.548 55.613 56.100 0.102 0.000 0.900 5 R CB 0.710 31.065 30.300 0.093 0.000 1.152 5 R HN 0.589 nan 8.270 nan 0.000 0.513 6 Q N 4.373 124.216 119.800 0.072 0.000 2.274 6 Q HA 0.253 4.605 4.340 0.020 0.000 0.256 6 Q C -0.993 175.045 176.000 0.064 0.000 0.927 6 Q CA -0.662 55.167 55.803 0.043 0.000 0.939 6 Q CB 0.998 29.793 28.738 0.095 0.000 1.201 6 Q HN 0.532 nan 8.270 nan 0.000 0.426 7 I N 4.657 125.254 120.570 0.045 0.000 2.328 7 I HA 0.479 4.661 4.170 0.020 0.000 0.287 7 I C 0.636 176.824 176.117 0.118 0.000 1.012 7 I CA 0.866 62.213 61.300 0.079 0.000 1.195 7 I CB 0.975 39.036 38.000 0.102 0.000 1.350 7 I HN 0.886 nan 8.210 nan 0.000 0.464 8 G N 4.756 113.633 108.800 0.128 0.000 2.584 8 G HA2 0.153 4.125 3.960 0.020 0.000 0.229 8 G HA3 0.153 4.125 3.960 0.020 0.000 0.229 8 G C -0.525 174.497 174.900 0.204 0.000 1.320 8 G CA -0.359 44.831 45.100 0.151 0.000 0.891 8 G HN 1.019 nan 8.290 nan 0.000 0.573 9 A N -0.221 122.704 122.820 0.174 0.000 2.305 9 A HA 0.742 5.074 4.320 0.020 0.000 0.322 9 A C 0.519 178.099 177.584 -0.006 0.000 1.187 9 A CA 0.403 52.502 52.037 0.104 0.000 0.825 9 A CB 1.039 20.071 19.000 0.052 0.000 1.164 9 A HN 0.950 nan 8.150 nan 0.000 0.498 10 K N 1.697 121.968 120.400 -0.215 0.000 2.469 10 K HA -0.006 4.325 4.320 0.020 0.000 0.274 10 K C -0.254 176.143 176.600 -0.339 0.000 0.983 10 K CA 0.467 56.335 56.287 -0.698 0.000 0.974 10 K CB 0.031 32.247 32.500 -0.473 0.000 0.913 10 K HN 0.808 nan 8.250 nan 0.000 0.493 11 N N 0.975 119.463 118.700 -0.354 0.000 2.780 11 N HA -0.157 4.595 4.740 0.020 0.000 0.247 11 N C -1.240 174.272 175.510 0.005 0.000 1.076 11 N CA 1.109 54.121 53.050 -0.063 0.000 0.688 11 N CB -1.237 37.306 38.487 0.094 0.000 0.957 11 N HN 0.590 nan 8.380 nan 0.000 0.551 12 T N -0.417 114.122 114.554 -0.025 0.000 2.942 12 T HA 0.416 4.778 4.350 0.020 0.000 0.327 12 T C 1.279 176.020 174.700 0.067 0.000 1.360 12 T CA -0.675 61.450 62.100 0.041 0.000 1.055 12 T CB 1.483 70.381 68.868 0.050 0.000 1.261 12 T HN 0.047 nan 8.240 nan 0.000 0.485 13 L N 1.390 122.654 121.223 0.067 0.000 2.201 13 L HA 0.081 4.433 4.340 0.020 0.000 0.212 13 L C 2.475 179.397 176.870 0.087 0.000 1.105 13 L CA 1.157 56.037 54.840 0.066 0.000 0.775 13 L CB -0.034 42.056 42.059 0.052 0.000 0.913 13 L HN 0.699 nan 8.230 nan 0.000 0.440 14 E N -0.295 119.966 120.200 0.103 0.000 2.427 14 E HA -0.159 4.203 4.350 0.020 0.000 0.196 14 E C 0.176 176.865 176.600 0.149 0.000 1.028 14 E CA -0.138 56.325 56.400 0.106 0.000 0.864 14 E CB 0.280 30.038 29.700 0.096 0.000 0.813 14 E HN 0.347 nan 8.360 nan 0.000 0.514 15 Y N 1.841 122.152 120.300 0.020 0.000 2.465 15 Y HA 0.080 4.642 4.550 0.020 0.000 0.331 15 Y C -0.588 175.312 175.900 0.001 0.000 1.102 15 Y CA 0.379 58.490 58.100 0.018 0.000 1.358 15 Y CB 0.371 38.838 38.460 0.012 0.000 1.213 15 Y HN -0.277 nan 8.280 nan 0.000 0.525 16 K N 4.915 125.087 120.400 -0.380 0.000 2.469 16 K HA 0.678 5.010 4.320 0.020 0.000 0.254 16 K C -1.795 174.432 176.600 -0.621 0.000 0.939 16 K CA -1.179 54.821 56.287 -0.479 0.000 0.812 16 K CB 2.608 34.973 32.500 -0.225 0.000 1.301 16 K HN 0.366 nan 8.250 nan 0.000 0.433 17 V N 2.868 122.440 119.914 -0.570 0.000 2.443 17 V HA 0.307 4.439 4.120 0.020 0.000 0.293 17 V C -1.270 174.659 176.094 -0.275 0.000 1.021 17 V CA -0.917 61.190 62.300 -0.323 0.000 0.848 17 V CB 0.520 32.190 31.823 -0.255 0.000 0.998 17 V HN 0.595 nan 8.190 nan 0.000 0.424 18 Y N 3.998 124.248 120.300 -0.083 0.000 2.301 18 Y HA 0.532 5.093 4.550 0.018 0.000 0.325 18 Y C 0.626 176.520 175.900 -0.010 0.000 1.203 18 Y CA -0.694 57.383 58.100 -0.038 0.000 1.255 18 Y CB 1.082 39.527 38.460 -0.024 0.000 1.232 18 Y HN 0.422 nan 8.280 nan 0.000 0.501 19 I N 3.298 123.952 120.570 0.139 0.000 2.342 19 I HA 0.201 4.383 4.170 0.020 0.000 0.291 19 I C -0.309 175.889 176.117 0.135 0.000 1.010 19 I CA -0.428 60.940 61.300 0.114 0.000 1.308 19 I CB 0.864 38.906 38.000 0.069 0.000 1.400 19 I HN 0.607 nan 8.210 nan 0.000 0.488 20 E N 5.416 125.691 120.200 0.125 0.000 2.202 20 E HA 0.425 4.787 4.350 0.020 0.000 0.272 20 E C -0.791 175.886 176.600 0.127 0.000 0.951 20 E CA -1.022 55.438 56.400 0.101 0.000 0.813 20 E CB 2.269 32.007 29.700 0.063 0.000 1.151 20 E HN 0.300 nan 8.360 nan 0.000 0.398 21 K N 2.294 122.758 120.400 0.107 0.000 2.450 21 K HA 0.152 4.484 4.320 0.020 0.000 0.257 21 K C -1.172 175.457 176.600 0.047 0.000 0.953 21 K CA -0.359 56.013 56.287 0.142 0.000 0.844 21 K CB 0.650 33.239 32.500 0.148 0.000 1.103 21 K HN 0.397 nan 8.250 nan 0.000 0.429 22 D N 3.923 124.289 120.400 -0.057 0.000 2.835 22 D HA -0.165 4.486 4.640 0.020 0.000 0.230 22 D C 0.620 176.866 176.300 -0.089 0.000 1.130 22 D CA 1.665 55.593 54.000 -0.119 0.000 0.738 22 D CB -1.381 39.394 40.800 -0.042 0.000 1.090 22 D HN 1.107 nan 8.370 nan 0.000 0.433 23 G N -0.750 107.998 108.800 -0.087 0.000 2.184 23 G HA2 -0.356 3.616 3.960 0.020 0.000 0.264 23 G HA3 -0.356 3.616 3.960 0.020 0.000 0.264 23 G C 0.240 175.120 174.900 -0.034 0.000 0.975 23 G CA 0.847 45.912 45.100 -0.057 0.000 0.642 23 G HN 0.428 nan 8.290 nan 0.000 0.536 24 K N 0.716 121.106 120.400 -0.018 0.000 2.270 24 K HA 0.439 4.771 4.320 0.020 0.000 0.255 24 K C -2.829 173.778 176.600 0.011 0.000 0.936 24 K CA -2.108 54.170 56.287 -0.015 0.000 0.809 24 K CB 2.470 34.963 32.500 -0.012 0.000 1.131 24 K HN -0.090 nan 8.250 nan 0.000 0.427 25 P HA -0.089 nan 4.420 nan 0.000 0.261 25 P C -0.408 176.937 177.300 0.075 0.000 1.183 25 P CA -0.074 63.051 63.100 0.042 0.000 0.761 25 P CB 0.456 32.120 31.700 -0.060 0.000 0.785 26 V N 0.530 120.513 119.914 0.115 0.000 3.113 26 V HA 0.640 4.772 4.120 0.020 0.000 0.316 26 V C 0.019 176.196 176.094 0.138 0.000 1.125 26 V CA -1.119 61.252 62.300 0.119 0.000 1.026 26 V CB 1.917 33.808 31.823 0.112 0.000 1.080 26 V HN 0.412 nan 8.190 nan 0.000 0.444 27 S N 1.291 117.076 115.700 0.141 0.000 2.488 27 S HA 0.487 4.968 4.470 0.020 0.000 0.278 27 S C 1.246 175.895 174.600 0.082 0.000 1.259 27 S CA 0.099 58.375 58.200 0.127 0.000 1.061 27 S CB 0.663 63.970 63.200 0.177 0.000 0.910 27 S HN 1.696 nan 8.310 nan 0.000 0.491 28 A N 5.688 128.533 122.820 0.041 0.000 2.066 28 A HA 0.109 4.441 4.320 0.020 0.000 0.218 28 A C 1.599 179.192 177.584 0.015 0.000 1.157 28 A CA 0.618 52.659 52.037 0.006 0.000 0.670 28 A CB -0.577 18.395 19.000 -0.047 0.000 0.804 28 A HN 0.847 nan 8.150 nan 0.000 0.453 29 F N 0.157 119.965 119.950 -0.236 0.000 2.098 29 F HA -0.035 4.504 4.527 0.020 0.000 0.294 29 F C 2.172 177.810 175.800 -0.271 0.000 1.107 29 F CA 1.806 59.589 58.000 -0.361 0.000 1.234 29 F CB -0.581 37.981 39.000 -0.729 0.000 1.002 29 F HN 0.456 nan 8.300 nan 0.000 0.472 30 H N -2.863 116.349 119.070 0.235 0.000 2.681 30 H HA 0.114 4.682 4.556 0.020 0.000 0.268 30 H C 1.021 176.442 175.328 0.155 0.000 0.967 30 H CA 0.594 56.776 56.048 0.223 0.000 1.233 30 H CB 0.410 30.323 29.762 0.251 0.000 1.445 30 H HN 0.033 nan 8.280 nan 0.000 0.494 31 D N 0.430 120.952 120.400 0.203 0.000 2.389 31 D HA 0.115 4.767 4.640 0.020 0.000 0.206 31 D C 0.062 176.418 176.300 0.094 0.000 1.055 31 D CA 0.252 54.353 54.000 0.169 0.000 0.856 31 D CB 0.763 41.664 40.800 0.169 0.000 0.957 31 D HN 0.278 nan 8.370 nan 0.000 0.509 32 I N 2.695 123.292 120.570 0.045 0.000 2.337 32 I HA 0.153 4.334 4.170 0.020 0.000 0.291 32 I C -2.218 173.872 176.117 -0.045 0.000 1.046 32 I CA -1.965 59.338 61.300 0.005 0.000 1.324 32 I CB 1.119 39.114 38.000 -0.008 0.000 1.409 32 I HN -0.370 nan 8.210 nan 0.000 0.494 33 P HA -0.125 nan 4.420 nan 0.000 0.261 33 P C 0.613 177.838 177.300 -0.125 0.000 1.173 33 P CA -0.014 63.058 63.100 -0.047 0.000 0.760 33 P CB 0.538 32.234 31.700 -0.006 0.000 0.783 34 L N 5.016 126.106 121.223 -0.221 0.000 2.013 34 L HA -0.121 4.231 4.340 0.020 0.000 0.212 34 L C 0.274 176.882 176.870 -0.436 0.000 1.073 34 L CA 1.821 56.414 54.840 -0.411 0.000 0.753 34 L CB -0.932 40.690 42.059 -0.729 0.000 0.890 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 Y N -1.408 118.754 120.300 -0.230 0.000 2.330 35 Y HA 0.509 5.071 4.550 0.020 0.000 0.336 35 Y C 1.067 176.844 175.900 -0.204 0.000 1.036 35 Y CA -0.244 57.681 58.100 -0.291 0.000 1.125 35 Y CB 1.264 39.529 38.460 -0.326 0.000 1.194 35 Y HN 0.014 nan 8.280 nan 0.000 0.469 36 A N 1.294 124.083 122.820 -0.052 0.000 2.072 36 A HA 0.024 4.355 4.320 0.020 0.000 0.216 36 A C 0.138 177.681 177.584 -0.069 0.000 1.156 36 A CA 1.212 53.213 52.037 -0.059 0.000 0.701 36 A CB 0.087 19.043 19.000 -0.073 0.000 0.816 36 A HN 0.652 nan 8.150 nan 0.000 0.458 37 D N -0.942 119.403 120.400 -0.092 0.000 2.351 37 D HA 0.123 4.775 4.640 0.020 0.000 0.235 37 D C 0.770 176.935 176.300 -0.225 0.000 1.331 37 D CA -0.257 53.661 54.000 -0.136 0.000 0.959 37 D CB 0.507 41.233 40.800 -0.123 0.000 1.432 37 D HN 0.267 nan 8.370 nan 0.000 0.544 38 K N 1.599 121.793 120.400 -0.344 0.000 2.148 38 K HA -0.104 4.228 4.320 0.020 0.000 0.204 38 K C 0.914 177.214 176.600 -0.499 0.000 1.050 38 K CA 0.802 56.638 56.287 -0.750 0.000 0.942 38 K CB 0.303 32.242 32.500 -0.935 0.000 0.724 38 K HN 0.117 nan 8.250 nan 0.000 0.446 39 E N 1.537 121.552 120.200 -0.308 0.000 2.058 39 E HA -0.096 4.266 4.350 0.020 0.000 0.194 39 E C 1.434 177.923 176.600 -0.184 0.000 0.997 39 E CA 1.209 57.480 56.400 -0.215 0.000 0.801 39 E CB -0.114 29.494 29.700 -0.153 0.000 0.746 39 E HN 0.352 nan 8.360 nan 0.000 0.450 40 N N 0.248 118.841 118.700 -0.178 0.000 2.280 40 N HA 0.035 4.786 4.740 0.020 0.000 0.192 40 N C -0.439 174.968 175.510 -0.171 0.000 1.109 40 N CA 0.088 53.053 53.050 -0.142 0.000 0.855 40 N CB 0.435 38.856 38.487 -0.110 0.000 0.974 40 N HN 0.081 nan 8.380 nan 0.000 0.482 41 N N 0.862 119.408 118.700 -0.258 0.000 2.780 41 N HA -0.138 4.614 4.740 0.020 0.000 0.248 41 N C -1.000 174.180 175.510 -0.550 0.000 1.102 41 N CA 0.532 53.352 53.050 -0.384 0.000 0.697 41 N CB -1.079 37.281 38.487 -0.212 0.000 1.028 41 N HN 0.205 nan 8.380 nan 0.000 0.554 42 I N 1.252 121.592 120.570 -0.384 0.000 2.312 42 I HA 0.294 4.476 4.170 0.020 0.000 0.291 42 I C 0.939 176.834 176.117 -0.371 0.000 1.031 42 I CA -0.261 60.870 61.300 -0.283 0.000 1.293 42 I CB -0.509 37.405 38.000 -0.143 0.000 1.403 42 I HN -0.090 nan 8.210 nan 0.000 0.484 43 F N 4.468 124.280 119.950 -0.229 0.000 2.403 43 F HA 0.386 4.924 4.527 0.020 0.000 0.326 43 F C 1.028 176.665 175.800 -0.271 0.000 1.081 43 F CA -0.637 57.085 58.000 -0.464 0.000 1.041 43 F CB 0.706 39.066 39.000 -1.066 0.000 1.234 43 F HN 0.348 nan 8.300 nan 0.000 0.503 44 N N 2.338 120.997 118.700 -0.068 0.000 2.419 44 N HA 0.237 4.989 4.740 0.020 0.000 0.264 44 N C -0.829 174.739 175.510 0.096 0.000 1.031 44 N CA -0.214 52.828 53.050 -0.013 0.000 0.951 44 N CB 1.378 39.837 38.487 -0.047 0.000 1.101 44 N HN 0.594 nan 8.380 nan 0.000 0.488 45 M N 2.583 122.256 119.600 0.121 0.000 2.264 45 M HA 0.297 4.789 4.480 0.020 0.000 0.352 45 M C -1.042 175.236 176.300 -0.038 0.000 1.173 45 M CA -0.704 54.661 55.300 0.109 0.000 1.075 45 M CB 0.992 33.615 32.600 0.038 0.000 1.621 45 M HN 0.029 nan 8.290 nan 0.000 0.457 46 V N 6.037 125.898 119.914 -0.088 0.000 2.364 46 V HA 0.243 4.375 4.120 0.020 0.000 0.272 46 V C -0.235 175.746 176.094 -0.190 0.000 1.036 46 V CA -0.687 61.534 62.300 -0.132 0.000 0.880 46 V CB 1.147 32.898 31.823 -0.120 0.000 0.991 46 V HN 0.667 nan 8.190 nan 0.000 0.460 47 V N 5.370 125.162 119.914 -0.202 0.000 2.488 47 V HA 0.232 4.364 4.120 0.020 0.000 0.277 47 V C 0.851 176.843 176.094 -0.169 0.000 1.046 47 V CA 0.005 62.177 62.300 -0.212 0.000 0.986 47 V CB 0.966 32.642 31.823 -0.244 0.000 0.989 47 V HN 0.971 nan 8.190 nan 0.000 0.475 48 E N 3.775 123.886 120.200 -0.148 0.000 2.228 48 E HA 0.341 4.703 4.350 0.020 0.000 0.197 48 E C -0.095 176.459 176.600 -0.076 0.000 0.909 48 E CA 0.318 56.662 56.400 -0.094 0.000 0.911 48 E CB 0.662 30.318 29.700 -0.073 0.000 0.887 48 E HN 0.591 nan 8.360 nan 0.000 0.481 49 I N 2.672 123.177 120.570 -0.109 0.000 2.439 49 I HA 0.283 4.465 4.170 0.020 0.000 0.283 49 I C -2.607 173.421 176.117 -0.147 0.000 1.023 49 I CA -2.611 58.578 61.300 -0.185 0.000 1.100 49 I CB 1.894 39.583 38.000 -0.519 0.000 1.238 49 I HN -0.225 nan 8.210 nan 0.000 0.445 50 P HA 0.041 nan 4.420 nan 0.000 0.269 50 P C -0.308 176.946 177.300 -0.077 0.000 1.209 50 P CA -0.365 62.703 63.100 -0.054 0.000 0.776 50 P CB 0.504 32.215 31.700 0.018 0.000 0.876 51 R N 2.891 123.301 120.500 -0.149 0.000 2.537 51 R HA -0.092 4.260 4.340 0.020 0.000 0.281 51 R C -0.114 176.106 176.300 -0.134 0.000 0.988 51 R CA 0.467 56.377 56.100 -0.317 0.000 1.077 51 R CB -0.294 29.612 30.300 -0.656 0.000 0.932 51 R HN 0.568 nan 8.270 nan 0.000 0.409 52 W N 0.796 122.032 121.300 -0.107 0.000 2.780 52 W HA -0.239 4.432 4.660 0.018 0.000 0.302 52 W C 0.087 176.389 176.519 -0.361 0.000 1.172 52 W CA 0.948 58.103 57.345 -0.316 0.000 0.574 52 W CB -2.668 26.630 29.460 -0.270 0.000 2.226 52 W HN 0.700 nan 8.180 nan 0.000 1.255 53 T N -2.521 112.072 114.554 0.065 0.000 2.919 53 T HA 0.709 5.071 4.350 0.020 0.000 0.282 53 T C 0.799 175.636 174.700 0.227 0.000 1.020 53 T CA 0.327 62.486 62.100 0.099 0.000 0.994 53 T CB 2.176 71.099 68.868 0.090 0.000 1.180 53 T HN -0.100 nan 8.240 nan 0.000 0.566 54 N N -0.674 118.195 118.700 0.280 0.000 2.325 54 N HA 0.366 5.118 4.740 0.020 0.000 0.220 54 N C 0.220 175.976 175.510 0.411 0.000 1.176 54 N CA -0.041 53.248 53.050 0.399 0.000 0.861 54 N CB 0.442 39.163 38.487 0.390 0.000 1.230 54 N HN 0.905 nan 8.380 nan 0.000 0.479 55 A N 1.184 124.184 122.820 0.300 0.000 2.492 55 A HA 0.116 4.448 4.320 0.020 0.000 0.254 55 A C 0.362 177.908 177.584 -0.063 0.000 1.091 55 A CA 0.203 52.201 52.037 -0.065 0.000 0.768 55 A CB 0.188 19.098 19.000 -0.150 0.000 1.028 55 A HN -0.051 nan 8.150 nan 0.000 0.498 56 K N 3.895 124.232 120.400 -0.105 0.000 2.278 56 K HA 0.199 4.531 4.320 0.020 0.000 0.237 56 K C -0.597 175.975 176.600 -0.046 0.000 1.229 56 K CA 0.238 56.516 56.287 -0.015 0.000 1.155 56 K CB -0.829 31.691 32.500 0.033 0.000 1.590 56 K HN 0.688 nan 8.250 nan 0.000 0.290 57 L N 2.376 123.568 121.223 -0.052 0.000 2.367 57 L HA 0.226 4.577 4.340 0.020 0.000 0.275 57 L C 0.403 177.261 176.870 -0.020 0.000 1.129 57 L CA 0.072 54.903 54.840 -0.014 0.000 0.839 57 L CB 0.572 42.649 42.059 0.030 0.000 1.133 57 L HN 0.259 nan 8.230 nan 0.000 0.453 58 E N 2.990 123.173 120.200 -0.027 0.000 2.293 58 E HA 0.408 4.769 4.350 0.020 0.000 0.270 58 E C -0.868 175.677 176.600 -0.092 0.000 0.879 58 E CA -0.896 55.477 56.400 -0.046 0.000 0.756 58 E CB 2.769 32.455 29.700 -0.025 0.000 1.208 58 E HN 0.421 nan 8.360 nan 0.000 0.428 59 I N 2.367 122.856 120.570 -0.135 0.000 2.845 59 I HA -0.083 4.098 4.170 0.020 0.000 0.290 59 I C 0.082 176.104 176.117 -0.157 0.000 1.202 59 I CA 0.949 62.141 61.300 -0.180 0.000 1.406 59 I CB 0.050 37.888 38.000 -0.270 0.000 1.383 59 I HN 0.402 nan 8.210 nan 0.000 0.549 60 T N 7.218 121.701 114.554 -0.119 0.000 2.782 60 T HA 0.134 4.495 4.350 0.020 0.000 0.298 60 T C 1.176 175.869 174.700 -0.011 0.000 0.944 60 T CA -0.638 61.425 62.100 -0.063 0.000 1.001 60 T CB 0.400 69.232 68.868 -0.060 0.000 0.932 60 T HN 0.516 nan 8.240 nan 0.000 0.524 61 K N 1.869 122.278 120.400 0.016 0.000 2.281 61 K HA -0.105 4.227 4.320 0.020 0.000 0.203 61 K C 1.660 178.383 176.600 0.206 0.000 1.046 61 K CA 0.920 57.308 56.287 0.168 0.000 0.938 61 K CB 0.195 32.820 32.500 0.209 0.000 0.737 61 K HN 0.597 nan 8.250 nan 0.000 0.458 62 E N 0.923 121.196 120.200 0.122 0.000 2.558 62 E HA 0.073 4.435 4.350 0.020 0.000 0.205 62 E C -0.471 176.177 176.600 0.080 0.000 1.006 62 E CA 0.010 56.473 56.400 0.106 0.000 0.961 62 E CB 0.297 30.050 29.700 0.089 0.000 1.044 62 E HN 0.038 nan 8.360 nan 0.000 0.465 63 E N 1.144 121.387 120.200 0.072 0.000 2.195 63 E HA 0.263 4.625 4.350 0.020 0.000 0.271 63 E C -0.915 175.736 176.600 0.086 0.000 0.923 63 E CA -0.626 55.810 56.400 0.059 0.000 0.790 63 E CB 1.333 31.042 29.700 0.016 0.000 1.155 63 E HN -0.131 nan 8.360 nan 0.000 0.402 64 T N 5.392 120.007 114.554 0.102 0.000 2.902 64 T HA 0.136 4.498 4.350 0.020 0.000 0.301 64 T C 0.830 175.630 174.700 0.165 0.000 1.012 64 T CA 0.198 62.372 62.100 0.124 0.000 1.151 64 T CB -0.055 68.876 68.868 0.104 0.000 0.946 64 T HN 0.666 nan 8.240 nan 0.000 0.542 65 L N 1.302 122.622 121.223 0.161 0.000 4.625 65 L HA -0.293 4.059 4.340 0.020 0.000 0.428 65 L C 0.397 177.329 176.870 0.103 0.000 1.129 65 L CA 0.217 55.160 54.840 0.172 0.000 0.978 65 L CB -1.884 40.318 42.059 0.238 0.000 2.043 65 L HN 0.919 nan 8.230 nan 0.000 0.847 66 N N -1.887 116.846 118.700 0.055 0.000 2.688 66 N HA -0.120 4.632 4.740 0.020 0.000 0.258 66 N C -1.833 173.589 175.510 -0.147 0.000 1.016 66 N CA 0.990 54.029 53.050 -0.018 0.000 0.747 66 N CB -1.011 37.498 38.487 0.038 0.000 0.895 66 N HN 0.446 nan 8.380 nan 0.000 0.543 67 P HA 0.153 nan 4.420 nan 0.000 0.272 67 P C 0.539 177.634 177.300 -0.341 0.000 1.230 67 P CA -0.192 62.576 63.100 -0.553 0.000 0.788 67 P CB 0.847 31.827 31.700 -1.200 0.000 0.949 68 I N 2.446 122.829 120.570 -0.311 0.000 2.379 68 I HA 0.235 4.417 4.170 0.020 0.000 0.290 68 I C 0.669 176.655 176.117 -0.219 0.000 1.063 68 I CA 0.003 61.178 61.300 -0.209 0.000 1.351 68 I CB -0.113 37.795 38.000 -0.153 0.000 1.410 68 I HN 0.139 nan 8.210 nan 0.000 0.505 69 I N 5.442 125.938 120.570 -0.124 0.000 2.785 69 I HA 0.265 4.447 4.170 0.020 0.000 0.302 69 I C -0.130 175.993 176.117 0.010 0.000 1.069 69 I CA -0.846 60.422 61.300 -0.054 0.000 1.045 69 I CB 2.160 40.123 38.000 -0.063 0.000 1.236 69 I HN 0.530 nan 8.210 nan 0.000 0.429 70 Q N 3.019 122.857 119.800 0.062 0.000 2.314 70 Q HA 0.065 4.417 4.340 0.020 0.000 0.258 70 Q C -0.648 175.331 176.000 -0.034 0.000 0.954 70 Q CA -0.334 55.464 55.803 -0.008 0.000 0.890 70 Q CB 0.961 29.660 28.738 -0.066 0.000 1.210 70 Q HN 0.429 nan 8.270 nan 0.000 0.410 71 D N 1.721 122.094 120.400 -0.046 0.000 2.400 71 D HA 0.090 4.742 4.640 0.020 0.000 0.238 71 D C -0.813 175.462 176.300 -0.043 0.000 1.157 71 D CA 0.443 54.425 54.000 -0.029 0.000 0.889 71 D CB 0.826 41.620 40.800 -0.009 0.000 1.199 71 D HN 0.604 nan 8.370 nan 0.000 0.436 72 T N -0.364 114.180 114.554 -0.016 0.000 2.907 72 T HA 0.525 4.886 4.350 0.020 0.000 0.292 72 T C -0.526 174.178 174.700 0.006 0.000 1.043 72 T CA -1.114 60.982 62.100 -0.007 0.000 1.003 72 T CB 1.729 70.600 68.868 0.004 0.000 1.084 72 T HN 0.306 nan 8.240 nan 0.000 0.483 73 K N 1.111 121.520 120.400 0.015 0.000 2.413 73 K HA 0.376 4.708 4.320 0.020 0.000 0.257 73 K C -0.526 176.087 176.600 0.022 0.000 0.946 73 K CA -0.733 55.564 56.287 0.017 0.000 0.823 73 K CB 0.649 33.160 32.500 0.018 0.000 1.109 73 K HN 0.788 nan 8.250 nan 0.000 0.427 74 K N 2.599 123.010 120.400 0.018 0.000 3.071 74 K HA -0.277 4.055 4.320 0.020 0.000 0.262 74 K C 0.633 177.247 176.600 0.024 0.000 0.977 74 K CA 0.907 57.206 56.287 0.020 0.000 0.721 74 K CB -1.522 30.989 32.500 0.020 0.000 1.293 74 K HN 1.167 nan 8.250 nan 0.000 0.475 75 G N -0.587 108.227 108.800 0.024 0.000 2.225 75 G HA2 -0.396 3.576 3.960 0.020 0.000 0.254 75 G HA3 -0.396 3.576 3.960 0.020 0.000 0.254 75 G C -0.150 174.770 174.900 0.032 0.000 0.988 75 G CA 0.723 45.839 45.100 0.027 0.000 0.625 75 G HN 0.448 nan 8.290 nan 0.000 0.527 76 K N 0.864 121.287 120.400 0.038 0.000 2.130 76 K HA 0.769 5.101 4.320 0.020 0.000 0.268 76 K C 0.563 177.191 176.600 0.047 0.000 0.983 76 K CA -1.049 55.271 56.287 0.054 0.000 0.893 76 K CB 1.766 34.308 32.500 0.070 0.000 1.066 76 K HN 0.153 nan 8.250 nan 0.000 0.450 77 L N 2.378 123.631 121.223 0.050 0.000 2.559 77 L HA -0.004 4.348 4.340 0.020 0.000 0.282 77 L C 0.715 177.559 176.870 -0.043 0.000 1.232 77 L CA 0.262 55.080 54.840 -0.037 0.000 0.885 77 L CB 0.060 42.086 42.059 -0.054 0.000 1.131 77 L HN 0.575 nan 8.230 nan 0.000 0.498 78 R N 2.815 123.212 120.500 -0.172 0.000 2.338 78 R HA 0.502 4.853 4.340 0.020 0.000 0.317 78 R C -1.425 174.734 176.300 -0.233 0.000 0.968 78 R CA -0.515 55.536 56.100 -0.082 0.000 0.849 78 R CB 0.782 31.064 30.300 -0.030 0.000 1.128 78 R HN 0.314 nan 8.270 nan 0.000 0.448 79 F N 2.744 122.736 119.950 0.069 0.000 2.520 79 F HA 0.329 4.864 4.527 0.013 0.000 0.322 79 F C 0.119 175.979 175.800 0.100 0.000 1.103 79 F CA -0.929 57.129 58.000 0.096 0.000 0.926 79 F CB 1.885 40.937 39.000 0.087 0.000 1.154 79 F HN 0.075 nan 8.300 nan 0.000 0.453 80 V N 4.680 124.789 119.914 0.325 0.000 2.555 80 V HA 0.281 4.413 4.120 0.020 0.000 0.286 80 V C 0.406 176.608 176.094 0.181 0.000 1.044 80 V CA -0.764 61.667 62.300 0.218 0.000 1.026 80 V CB 0.478 32.452 31.823 0.253 0.000 0.981 80 V HN 0.556 nan 8.190 nan 0.000 0.480 81 R N 3.183 123.712 120.500 0.048 0.000 2.637 81 R HA 0.280 4.632 4.340 0.020 0.000 0.269 81 R C -0.103 176.283 176.300 0.144 0.000 1.089 81 R CA -0.582 55.562 56.100 0.075 0.000 1.177 81 R CB 0.064 30.253 30.300 -0.185 0.000 1.091 81 R HN 0.605 nan 8.270 nan 0.000 0.540 82 N N 0.552 119.434 118.700 0.303 0.000 2.430 82 N HA 0.091 4.843 4.740 0.020 0.000 0.265 82 N C -0.688 175.116 175.510 0.490 0.000 1.100 82 N CA 0.040 53.322 53.050 0.387 0.000 0.961 82 N CB 0.751 39.416 38.487 0.295 0.000 1.075 82 N HN 0.346 nan 8.380 nan 0.000 0.478 83 C N 3.718 123.221 119.300 0.339 0.000 2.264 83 C HA 0.264 4.736 4.460 0.020 0.000 0.322 83 C C 0.624 175.684 174.990 0.117 0.000 1.210 83 C CA -1.168 57.957 59.018 0.178 0.000 1.539 83 C CB -1.529 26.189 27.740 -0.036 0.000 2.167 83 C HN 0.644 nan 8.230 nan 0.000 0.463 84 F N 7.201 126.883 119.950 -0.446 0.000 2.635 84 F HA 0.156 4.695 4.527 0.019 0.000 0.379 84 F C -1.045 174.417 175.800 -0.562 0.000 1.094 84 F CA -0.961 56.422 58.000 -1.028 0.000 1.300 84 F CB 0.802 38.593 39.000 -2.014 0.000 1.035 84 F HN 0.473 nan 8.300 nan 0.000 0.581 85 P HA 0.080 nan 4.420 nan 0.000 0.254 85 P C -1.122 175.930 177.300 -0.414 0.000 1.494 85 P CA 0.261 62.349 63.100 -1.688 0.000 0.961 85 P CB -0.284 30.554 31.700 -1.435 0.000 1.493 86 H N -0.689 118.489 119.070 0.180 0.000 2.525 86 H HA 0.389 4.956 4.556 0.019 0.000 0.340 86 H C -0.113 175.538 175.328 0.538 0.000 1.168 86 H CA -0.506 55.765 56.048 0.373 0.000 1.247 86 H CB 1.178 31.168 29.762 0.380 0.000 1.568 86 H HN 0.069 nan 8.280 nan 0.000 0.536 87 H N 1.324 120.661 119.070 0.444 0.000 2.708 87 H HA 0.352 4.919 4.556 0.019 0.000 0.320 87 H C 0.645 176.206 175.328 0.389 0.000 0.991 87 H CA -0.200 55.996 56.048 0.247 0.000 1.243 87 H CB 0.171 29.935 29.762 0.003 0.000 1.446 87 H HN 1.009 nan 8.280 nan 0.000 0.502 88 G N 3.214 112.249 108.800 0.392 0.000 2.582 88 G HA2 -0.376 3.596 3.960 0.020 0.000 0.288 88 G HA3 -0.376 3.596 3.960 0.020 0.000 0.288 88 G C -0.764 174.306 174.900 0.284 0.000 1.247 88 G CA 0.264 45.539 45.100 0.291 0.000 0.972 88 G HN 0.650 nan 8.290 nan 0.000 0.557 89 Y N 0.929 121.242 120.300 0.021 0.000 2.442 89 Y HA 0.392 4.953 4.550 0.019 0.000 0.330 89 Y C 1.866 177.464 175.900 -0.503 0.000 1.129 89 Y CA 0.557 58.411 58.100 -0.411 0.000 1.365 89 Y CB 0.749 38.981 38.460 -0.380 0.000 1.233 89 Y HN 0.603 nan 8.280 nan 0.000 0.529 90 I N -0.246 119.854 120.570 -0.783 0.000 3.810 90 I HA 0.284 4.466 4.170 0.020 0.000 0.322 90 I C -0.624 174.965 176.117 -0.879 0.000 1.288 90 I CA 0.076 60.930 61.300 -0.744 0.000 1.143 90 I CB -0.351 37.239 38.000 -0.683 0.000 1.012 90 I HN 0.507 nan 8.210 nan 0.000 0.423 91 H N -0.579 118.250 119.070 -0.401 0.000 2.980 91 H HA 0.454 5.021 4.556 0.019 0.000 0.367 91 H C -0.705 174.491 175.328 -0.220 0.000 1.206 91 H CA -1.008 54.870 56.048 -0.283 0.000 1.126 91 H CB 0.638 30.296 29.762 -0.174 0.000 1.838 91 H HN -0.021 nan 8.280 nan 0.000 0.552 92 N N 1.552 120.207 118.700 -0.075 0.000 2.431 92 N HA -0.006 4.746 4.740 0.020 0.000 0.265 92 N C -1.139 174.333 175.510 -0.063 0.000 1.184 92 N CA 0.214 53.207 53.050 -0.094 0.000 0.943 92 N CB 0.247 38.663 38.487 -0.119 0.000 1.080 92 N HN 0.468 nan 8.380 nan 0.000 0.477 93 Y N 1.513 121.679 120.300 -0.224 0.000 2.341 93 Y HA 0.610 5.172 4.550 0.020 0.000 0.337 93 Y C 0.530 176.271 175.900 -0.265 0.000 1.014 93 Y CA -0.244 57.707 58.100 -0.249 0.000 1.111 93 Y CB 0.882 39.148 38.460 -0.322 0.000 1.194 93 Y HN 0.566 nan 8.280 nan 0.000 0.462 94 G N 2.341 110.688 108.800 -0.755 0.000 2.677 94 G HA2 0.728 4.699 3.960 0.020 0.000 0.283 94 G HA3 0.728 4.699 3.960 0.020 0.000 0.283 94 G C -1.985 172.504 174.900 -0.685 0.000 1.221 94 G CA -0.380 44.375 45.100 -0.575 0.000 0.851 94 G HN 0.968 nan 8.290 nan 0.000 0.504 95 A N -1.214 121.309 122.820 -0.494 0.000 2.587 95 A HA 0.747 5.079 4.320 0.020 0.000 0.293 95 A C -1.817 175.546 177.584 -0.367 0.000 1.087 95 A CA -0.605 51.147 52.037 -0.476 0.000 0.692 95 A CB 1.267 20.065 19.000 -0.337 0.000 1.291 95 A HN 0.646 nan 8.150 nan 0.000 0.407 96 F N 2.299 122.089 119.950 -0.267 0.000 2.424 96 F HA 0.409 4.949 4.527 0.020 0.000 0.356 96 F C -1.588 174.091 175.800 -0.201 0.000 1.110 96 F CA -2.485 55.362 58.000 -0.255 0.000 1.161 96 F CB 0.545 39.345 39.000 -0.333 0.000 1.115 96 F HN 0.298 nan 8.300 nan 0.000 0.507 97 P HA -0.099 nan 4.420 nan 0.000 0.270 97 P C -0.647 176.523 177.300 -0.217 0.000 1.221 97 P CA 0.171 63.230 63.100 -0.068 0.000 0.788 97 P CB 0.477 32.128 31.700 -0.082 0.000 0.904 98 Q N -2.371 117.127 119.800 -0.502 0.000 2.463 98 Q HA -0.152 4.200 4.340 0.020 0.000 0.299 98 Q C -0.105 175.553 176.000 -0.570 0.000 1.353 98 Q CA 1.091 56.021 55.803 -1.455 0.000 0.828 98 Q CB -2.522 25.488 28.738 -1.212 0.000 1.157 98 Q HN 0.851 nan 8.270 nan 0.000 0.436 99 T N -3.796 110.735 114.554 -0.039 0.000 2.853 99 T HA 0.695 5.057 4.350 0.020 0.000 0.311 99 T C -1.842 173.250 174.700 0.654 0.000 1.307 99 T CA -0.845 61.477 62.100 0.369 0.000 1.019 99 T CB 2.225 71.233 68.868 0.234 0.000 1.264 99 T HN 0.318 nan 8.240 nan 0.000 0.497 100 W N 1.432 122.954 121.300 0.369 0.000 3.544 100 W HA 0.454 5.126 4.660 0.019 0.000 0.326 100 W C -1.375 175.309 176.519 0.275 0.000 1.137 100 W CA -0.763 56.801 57.345 0.366 0.000 1.252 100 W CB 1.567 31.280 29.460 0.421 0.000 1.302 100 W HN 0.743 nan 8.180 nan 0.000 0.467 101 E N 3.912 124.158 120.200 0.077 0.000 1.944 101 E HA -0.011 4.350 4.350 0.020 0.000 0.272 101 E C -0.142 176.179 176.600 -0.466 0.000 1.195 101 E CA 0.170 56.524 56.400 -0.077 0.000 0.926 101 E CB 0.518 30.172 29.700 -0.077 0.000 1.051 101 E HN 0.289 nan 8.360 nan 0.000 0.404 102 D N 4.684 124.886 120.400 -0.331 0.000 2.451 102 D HA -0.048 4.604 4.640 0.020 0.000 0.254 102 D C -1.443 174.653 176.300 -0.339 0.000 1.204 102 D CA -1.187 52.435 54.000 -0.629 0.000 0.896 102 D CB 0.995 41.659 40.800 -0.227 0.000 1.136 102 D HN 0.179 nan 8.370 nan 0.000 0.499 103 P HA 0.019 nan 4.420 nan 0.000 0.245 103 P C 0.383 177.629 177.300 -0.090 0.000 1.206 103 P CA 0.198 63.173 63.100 -0.208 0.000 0.781 103 P CB 0.605 32.209 31.700 -0.160 0.000 0.994 104 N N -0.477 118.164 118.700 -0.097 0.000 2.280 104 N HA 0.083 4.835 4.740 0.020 0.000 0.192 104 N C 0.032 175.535 175.510 -0.012 0.000 1.109 104 N CA 0.190 53.226 53.050 -0.022 0.000 0.855 104 N CB 1.206 39.701 38.487 0.014 0.000 0.974 104 N HN 0.071 nan 8.380 nan 0.000 0.482 105 V N 0.144 120.048 119.914 -0.016 0.000 2.760 105 V HA 0.315 4.447 4.120 0.020 0.000 0.309 105 V C -0.683 175.430 176.094 0.031 0.000 1.077 105 V CA -0.803 61.482 62.300 -0.024 0.000 0.910 105 V CB 2.208 33.980 31.823 -0.084 0.000 1.008 105 V HN 0.033 nan 8.190 nan 0.000 0.424 106 S N 4.605 120.323 115.700 0.031 0.000 2.510 106 S HA 0.368 4.850 4.470 0.020 0.000 0.279 106 S C -0.461 174.186 174.600 0.078 0.000 1.284 106 S CA -0.137 58.115 58.200 0.087 0.000 1.059 106 S CB -0.168 63.057 63.200 0.042 0.000 0.901 106 S HN 0.794 nan 8.310 nan 0.000 0.491 107 H N 6.046 125.123 119.070 0.013 0.000 2.646 107 H HA 0.264 4.832 4.556 0.020 0.000 0.325 107 H C -1.307 174.060 175.328 0.065 0.000 1.075 107 H CA -1.656 54.431 56.048 0.065 0.000 1.421 107 H CB 0.890 30.712 29.762 0.100 0.000 1.461 107 H HN 0.472 nan 8.280 nan 0.000 0.525 108 P HA -0.089 nan 4.420 nan 0.000 0.222 108 P C 0.436 177.831 177.300 0.159 0.000 1.153 108 P CA 0.868 64.046 63.100 0.130 0.000 0.798 108 P CB 0.599 32.366 31.700 0.112 0.000 0.796 109 E N -0.174 120.178 120.200 0.252 0.000 2.208 109 E HA -0.068 4.294 4.350 0.020 0.000 0.193 109 E C 1.714 178.282 176.600 -0.054 0.000 0.988 109 E CA 1.782 58.340 56.400 0.264 0.000 0.828 109 E CB -0.787 29.287 29.700 0.623 0.000 0.763 109 E HN 0.408 nan 8.360 nan 0.000 0.478 110 T N -3.249 111.271 114.554 -0.057 0.000 2.955 110 T HA 0.237 4.599 4.350 0.020 0.000 0.251 110 T C 0.402 175.030 174.700 -0.120 0.000 1.002 110 T CA -0.283 61.695 62.100 -0.204 0.000 0.970 110 T CB 0.172 68.860 68.868 -0.299 0.000 1.091 110 T HN -0.135 nan 8.240 nan 0.000 0.495 111 K N 0.927 121.308 120.400 -0.030 0.000 3.071 111 K HA -0.034 4.298 4.320 0.020 0.000 0.265 111 K C -0.203 176.381 176.600 -0.027 0.000 1.060 111 K CA 0.703 56.982 56.287 -0.013 0.000 0.767 111 K CB -2.108 30.374 32.500 -0.029 0.000 1.241 111 K HN 0.846 nan 8.250 nan 0.000 0.486 112 A N -0.727 122.080 122.820 -0.023 0.000 2.515 112 A HA 0.720 5.052 4.320 0.020 0.000 0.298 112 A C 0.064 177.646 177.584 -0.003 0.000 1.059 112 A CA -0.450 51.558 52.037 -0.048 0.000 0.698 112 A CB 1.256 20.181 19.000 -0.124 0.000 1.289 112 A HN 0.541 nan 8.150 nan 0.000 0.404 113 V N 0.225 120.136 119.914 -0.005 0.000 3.237 113 V HA 0.654 4.786 4.120 0.020 0.000 0.305 113 V C 0.862 176.864 176.094 -0.153 0.000 1.096 113 V CA 0.190 62.505 62.300 0.025 0.000 1.130 113 V CB 0.252 32.072 31.823 -0.006 0.000 1.048 113 V HN 1.499 nan 8.190 nan 0.000 0.484 114 G N 0.821 109.513 108.800 -0.180 0.000 2.537 114 G HA2 0.338 4.310 3.960 0.020 0.000 0.273 114 G HA3 0.338 4.310 3.960 0.020 0.000 0.273 114 G C 0.391 175.161 174.900 -0.216 0.000 1.189 114 G CA 0.256 45.141 45.100 -0.358 0.000 0.881 114 G HN 1.087 nan 8.290 nan 0.000 0.535 115 D N -1.080 119.209 120.400 -0.185 0.000 2.336 115 D HA -0.099 4.552 4.640 0.020 0.000 0.229 115 D C 0.912 177.189 176.300 -0.037 0.000 1.061 115 D CA 0.015 53.958 54.000 -0.096 0.000 0.875 115 D CB -0.483 40.274 40.800 -0.073 0.000 0.904 115 D HN 0.683 nan 8.370 nan 0.000 0.525 116 N N -0.035 118.610 118.700 -0.093 0.000 2.800 116 N HA -0.152 4.600 4.740 0.020 0.000 0.250 116 N C -1.292 174.409 175.510 0.317 0.000 1.078 116 N CA 0.627 53.710 53.050 0.055 0.000 0.804 116 N CB -0.639 37.944 38.487 0.160 0.000 1.135 116 N HN 0.201 nan 8.380 nan 0.000 0.565 117 D N -0.002 120.512 120.400 0.189 0.000 2.419 117 D HA 0.489 5.141 4.640 0.020 0.000 0.234 117 D C -2.290 174.141 176.300 0.218 0.000 1.014 117 D CA -1.235 52.868 54.000 0.171 0.000 0.919 117 D CB 1.359 42.180 40.800 0.034 0.000 1.366 117 D HN -0.003 nan 8.370 nan 0.000 0.490 118 P HA -0.001 nan 4.420 nan 0.000 0.269 118 P C 0.072 177.375 177.300 0.005 0.000 1.211 118 P CA -0.138 63.014 63.100 0.086 0.000 0.781 118 P CB 0.706 32.328 31.700 -0.130 0.000 0.877 119 I N 1.719 122.295 120.570 0.010 0.000 2.556 119 I HA 0.031 4.212 4.170 0.020 0.000 0.284 119 I C 0.354 176.295 176.117 -0.293 0.000 1.114 119 I CA 0.028 61.282 61.300 -0.077 0.000 1.418 119 I CB 0.232 38.213 38.000 -0.031 0.000 1.394 119 I HN 0.194 nan 8.210 nan 0.000 0.552 120 D N 6.697 126.911 120.400 -0.310 0.000 2.264 120 D HA 0.334 4.986 4.640 0.020 0.000 0.249 120 D C -0.705 175.215 176.300 -0.634 0.000 1.070 120 D CA -0.010 53.691 54.000 -0.498 0.000 0.912 120 D CB 1.995 42.565 40.800 -0.385 0.000 1.193 120 D HN 0.148 nan 8.370 nan 0.000 0.427 121 V N 2.460 121.894 119.914 -0.801 0.000 2.531 121 V HA 0.298 4.430 4.120 0.020 0.000 0.301 121 V C -0.025 175.712 176.094 -0.597 0.000 1.034 121 V CA -0.830 61.013 62.300 -0.761 0.000 0.865 121 V CB 1.738 32.976 31.823 -0.976 0.000 0.995 121 V HN 0.308 nan 8.190 nan 0.000 0.424 122 L N 4.054 124.994 121.223 -0.471 0.000 2.262 122 L HA 0.557 4.909 4.340 0.020 0.000 0.288 122 L C 0.224 176.904 176.870 -0.316 0.000 1.035 122 L CA -0.163 54.420 54.840 -0.428 0.000 0.820 122 L CB 1.086 42.723 42.059 -0.704 0.000 1.204 122 L HN 0.605 nan 8.230 nan 0.000 0.424 123 E N 4.835 124.902 120.200 -0.223 0.000 2.115 123 E HA 0.181 4.543 4.350 0.020 0.000 0.282 123 E C 0.474 176.998 176.600 -0.127 0.000 0.987 123 E CA -0.359 55.942 56.400 -0.164 0.000 0.797 123 E CB 1.739 31.354 29.700 -0.143 0.000 1.086 123 E HN 0.718 nan 8.360 nan 0.000 0.397 124 I N 1.528 122.003 120.570 -0.159 0.000 3.883 124 I HA 0.360 4.542 4.170 0.020 0.000 0.326 124 I C 0.984 177.048 176.117 -0.089 0.000 1.283 124 I CA -0.503 60.676 61.300 -0.201 0.000 1.161 124 I CB 0.235 37.929 38.000 -0.510 0.000 1.012 124 I HN 0.304 nan 8.210 nan 0.000 0.421 125 G N 2.298 111.085 108.800 -0.022 0.000 2.750 125 G HA2 -0.022 3.950 3.960 0.020 0.000 0.250 125 G HA3 -0.022 3.950 3.960 0.020 0.000 0.250 125 G C 0.835 175.778 174.900 0.071 0.000 1.230 125 G CA 0.384 45.532 45.100 0.078 0.000 0.883 125 G HN 0.653 nan 8.290 nan 0.000 0.573 126 E N -1.199 119.056 120.200 0.092 0.000 2.076 126 E HA -0.039 4.323 4.350 0.020 0.000 0.190 126 E C 0.653 177.279 176.600 0.043 0.000 0.979 126 E CA 0.899 57.346 56.400 0.078 0.000 0.807 126 E CB -0.301 29.451 29.700 0.087 0.000 0.761 126 E HN 0.281 nan 8.360 nan 0.000 0.454 127 T N 2.299 116.877 114.554 0.040 0.000 2.851 127 T HA 0.280 4.642 4.350 0.020 0.000 0.298 127 T C 0.356 175.063 174.700 0.013 0.000 0.977 127 T CA -0.366 61.760 62.100 0.044 0.000 1.126 127 T CB 0.803 69.703 68.868 0.053 0.000 0.916 127 T HN 0.087 nan 8.240 nan 0.000 0.529 128 I N 2.795 123.382 120.570 0.028 0.000 2.556 128 I HA 0.312 4.494 4.170 0.020 0.000 0.284 128 I C 1.032 177.176 176.117 0.047 0.000 1.114 128 I CA -0.347 60.957 61.300 0.006 0.000 1.418 128 I CB 0.455 38.494 38.000 0.065 0.000 1.394 128 I HN 0.700 nan 8.210 nan 0.000 0.552 129 A N 6.601 129.424 122.820 0.006 0.000 2.257 129 A HA 0.673 5.005 4.320 0.020 0.000 0.290 129 A C -0.824 176.817 177.584 0.095 0.000 1.201 129 A CA -0.157 51.883 52.037 0.005 0.000 0.863 129 A CB 0.569 19.501 19.000 -0.114 0.000 1.256 129 A HN 0.693 nan 8.150 nan 0.000 0.506 130 Y N -2.976 117.325 120.300 0.002 0.000 2.545 130 Y HA 0.650 5.212 4.550 0.019 0.000 0.348 130 Y C -0.075 175.833 175.900 0.013 0.000 1.002 130 Y CA -1.008 57.103 58.100 0.018 0.000 1.039 130 Y CB 0.356 38.837 38.460 0.034 0.000 1.271 130 Y HN 0.445 nan 8.280 nan 0.000 0.467 131 T N 2.623 117.263 114.554 0.144 0.000 2.867 131 T HA 0.379 4.741 4.350 0.020 0.000 0.297 131 T C 1.135 175.881 174.700 0.077 0.000 0.989 131 T CA 1.586 63.728 62.100 0.071 0.000 1.159 131 T CB 0.027 68.990 68.868 0.158 0.000 0.928 131 T HN 1.523 nan 8.240 nan 0.000 0.538 132 G N 2.804 111.573 108.800 -0.053 0.000 2.195 132 G HA2 -0.248 3.724 3.960 0.020 0.000 0.246 132 G HA3 -0.248 3.724 3.960 0.020 0.000 0.246 132 G C 0.149 174.981 174.900 -0.114 0.000 0.984 132 G CA 0.128 45.209 45.100 -0.032 0.000 0.633 132 G HN 0.811 nan 8.290 nan 0.000 0.525 133 Q N 0.761 120.301 119.800 -0.435 0.000 2.274 133 Q HA 0.421 4.773 4.340 0.020 0.000 0.280 133 Q C 0.001 175.835 176.000 -0.277 0.000 1.047 133 Q CA -0.046 55.384 55.803 -0.622 0.000 0.907 133 Q CB 0.705 28.708 28.738 -1.225 0.000 1.171 133 Q HN 0.275 nan 8.270 nan 0.000 0.381 134 V N 5.960 125.785 119.914 -0.148 0.000 2.364 134 V HA 0.281 4.413 4.120 0.020 0.000 0.272 134 V C -0.262 175.777 176.094 -0.093 0.000 1.036 134 V CA -0.340 61.903 62.300 -0.096 0.000 0.880 134 V CB 0.782 32.576 31.823 -0.049 0.000 0.991 134 V HN 0.763 nan 8.190 nan 0.000 0.460 135 K N 3.642 123.990 120.400 -0.087 0.000 2.340 135 K HA 0.826 5.157 4.320 0.020 0.000 0.244 135 K C -1.100 175.485 176.600 -0.025 0.000 0.973 135 K CA -1.138 55.112 56.287 -0.060 0.000 0.828 135 K CB 1.928 34.385 32.500 -0.072 0.000 1.226 135 K HN 0.296 nan 8.250 nan 0.000 0.437 136 Q N 1.114 120.902 119.800 -0.020 0.000 2.278 136 Q HA 0.408 4.760 4.340 0.020 0.000 0.257 136 Q C -0.615 175.397 176.000 0.019 0.000 0.928 136 Q CA -0.671 55.129 55.803 -0.006 0.000 0.932 136 Q CB 1.855 30.575 28.738 -0.030 0.000 1.221 136 Q HN 0.578 nan 8.270 nan 0.000 0.434 137 V N -0.959 118.996 119.914 0.068 0.000 3.102 137 V HA 0.801 4.933 4.120 0.020 0.000 0.312 137 V C -1.233 174.947 176.094 0.144 0.000 1.135 137 V CA -1.223 61.135 62.300 0.097 0.000 1.022 137 V CB 2.299 34.199 31.823 0.129 0.000 1.056 137 V HN 0.759 nan 8.190 nan 0.000 0.436 138 K N 2.185 122.662 120.400 0.128 0.000 2.259 138 K HA 0.892 5.224 4.320 0.020 0.000 0.252 138 K C -0.319 176.393 176.600 0.186 0.000 0.936 138 K CA -0.308 56.078 56.287 0.165 0.000 0.810 138 K CB 2.284 34.829 32.500 0.074 0.000 1.143 138 K HN 1.293 nan 8.250 nan 0.000 0.427 139 A N 3.462 126.445 122.820 0.271 0.000 2.440 139 A HA 0.313 4.645 4.320 0.020 0.000 0.251 139 A C 0.525 178.170 177.584 0.103 0.000 1.089 139 A CA -0.584 51.559 52.037 0.177 0.000 0.779 139 A CB -0.022 19.101 19.000 0.205 0.000 1.022 139 A HN 0.880 nan 8.150 nan 0.000 0.492 140 L N 1.600 122.852 121.223 0.048 0.000 2.653 140 L HA 0.427 4.779 4.340 0.020 0.000 0.230 140 L C 1.151 178.036 176.870 0.026 0.000 1.055 140 L CA 0.651 55.510 54.840 0.032 0.000 0.880 140 L CB 0.297 42.357 42.059 0.002 0.000 1.195 140 L HN 0.878 nan 8.230 nan 0.000 0.492 141 G N -0.155 108.650 108.800 0.010 0.000 2.428 141 G HA2 0.514 4.486 3.960 0.020 0.000 0.304 141 G HA3 0.514 4.486 3.960 0.020 0.000 0.304 141 G C -2.189 172.715 174.900 0.007 0.000 1.303 141 G CA -0.318 44.790 45.100 0.012 0.000 0.825 141 G HN -0.126 nan 8.290 nan 0.000 0.484 142 I N -0.494 120.096 120.570 0.034 0.000 2.743 142 I HA 0.612 4.794 4.170 0.020 0.000 0.292 142 I C -1.125 175.117 176.117 0.207 0.000 1.343 142 I CA -0.829 60.532 61.300 0.101 0.000 1.038 142 I CB 1.933 39.986 38.000 0.088 0.000 1.311 142 I HN 0.579 nan 8.210 nan 0.000 0.426 143 M N 6.271 126.032 119.600 0.269 0.000 2.436 143 M HA 0.588 5.079 4.480 0.020 0.000 0.331 143 M C -0.166 176.344 176.300 0.350 0.000 1.135 143 M CA -0.704 54.786 55.300 0.316 0.000 0.987 143 M CB 2.093 34.870 32.600 0.296 0.000 1.687 143 M HN 0.655 nan 8.290 nan 0.000 0.445 144 A N 3.559 126.512 122.820 0.220 0.000 3.094 144 A HA 0.449 4.781 4.320 0.020 0.000 0.288 144 A C -0.697 176.652 177.584 -0.391 0.000 1.519 144 A CA -0.462 51.328 52.037 -0.412 0.000 1.227 144 A CB -0.508 18.181 19.000 -0.518 0.000 1.175 144 A HN 0.719 nan 8.150 nan 0.000 0.568 145 L N 2.590 123.506 121.223 -0.512 0.000 2.367 145 L HA 0.303 4.655 4.340 0.020 0.000 0.275 145 L C -0.392 176.120 176.870 -0.597 0.000 1.129 145 L CA -0.133 54.198 54.840 -0.849 0.000 0.839 145 L CB 0.569 42.115 42.059 -0.855 0.000 1.133 145 L HN 0.402 nan 8.230 nan 0.000 0.453 146 L N 5.365 126.277 121.223 -0.519 0.000 2.328 146 L HA 0.268 4.620 4.340 0.020 0.000 0.280 146 L C -0.263 176.445 176.870 -0.270 0.000 1.111 146 L CA 0.057 54.688 54.840 -0.348 0.000 0.909 146 L CB 0.085 41.982 42.059 -0.270 0.000 1.277 146 L HN 0.641 nan 8.230 nan 0.000 0.433 147 D N 4.320 124.592 120.400 -0.215 0.000 2.347 147 D HA 0.083 4.734 4.640 0.020 0.000 0.235 147 D C 0.370 176.616 176.300 -0.091 0.000 1.149 147 D CA -0.029 53.908 54.000 -0.105 0.000 0.850 147 D CB 0.712 41.503 40.800 -0.014 0.000 1.061 147 D HN 0.490 nan 8.370 nan 0.000 0.487 148 E N 2.386 122.531 120.200 -0.092 0.000 2.199 148 E HA -0.261 4.101 4.350 0.020 0.000 0.208 148 E C 0.860 177.405 176.600 -0.092 0.000 1.310 148 E CA 0.541 56.888 56.400 -0.089 0.000 0.709 148 E CB -1.356 28.299 29.700 -0.075 0.000 1.127 148 E HN 0.900 nan 8.360 nan 0.000 0.354 149 G N 0.103 108.836 108.800 -0.111 0.000 2.162 149 G HA2 -0.354 3.618 3.960 0.020 0.000 0.260 149 G HA3 -0.354 3.618 3.960 0.020 0.000 0.260 149 G C -0.013 174.811 174.900 -0.127 0.000 0.976 149 G CA 0.820 45.853 45.100 -0.112 0.000 0.655 149 G HN 0.441 nan 8.290 nan 0.000 0.533 150 E N 0.453 120.566 120.200 -0.145 0.000 2.195 150 E HA 0.480 4.842 4.350 0.020 0.000 0.271 150 E C -0.118 176.332 176.600 -0.250 0.000 0.923 150 E CA -0.601 55.696 56.400 -0.171 0.000 0.790 150 E CB 1.079 30.698 29.700 -0.135 0.000 1.155 150 E HN 0.098 nan 8.360 nan 0.000 0.402 151 T N 2.070 116.430 114.554 -0.324 0.000 2.831 151 T HA 0.011 4.373 4.350 0.020 0.000 0.291 151 T C -0.231 174.236 174.700 -0.388 0.000 0.981 151 T CA 0.493 62.318 62.100 -0.459 0.000 1.174 151 T CB -0.031 68.455 68.868 -0.637 0.000 0.929 151 T HN 0.335 nan 8.240 nan 0.000 0.532 152 D N 2.856 123.008 120.400 -0.413 0.000 2.968 152 D HA 0.171 4.823 4.640 0.020 0.000 0.301 152 D C -0.666 175.504 176.300 -0.217 0.000 1.226 152 D CA -0.633 53.218 54.000 -0.249 0.000 0.746 152 D CB 0.130 40.809 40.800 -0.201 0.000 1.278 152 D HN 0.513 nan 8.370 nan 0.000 0.544 153 W N 1.917 123.125 121.300 -0.155 0.000 2.293 153 W HA 0.087 4.759 4.660 0.019 0.000 0.342 153 W C 1.065 177.466 176.519 -0.197 0.000 1.274 153 W CA -0.023 57.250 57.345 -0.120 0.000 1.290 153 W CB 0.700 30.129 29.460 -0.051 0.000 1.176 153 W HN -0.178 nan 8.180 nan 0.000 0.570 154 K N 3.207 123.652 120.400 0.074 0.000 2.483 154 K HA 0.324 4.656 4.320 0.020 0.000 0.256 154 K C -0.980 175.560 176.600 -0.101 0.000 0.961 154 K CA -0.868 55.334 56.287 -0.141 0.000 0.873 154 K CB 1.225 33.559 32.500 -0.278 0.000 1.107 154 K HN 0.183 nan 8.250 nan 0.000 0.432 155 V N 4.740 124.528 119.914 -0.210 0.000 2.508 155 V HA 0.190 4.322 4.120 0.020 0.000 0.281 155 V C 0.687 176.639 176.094 -0.235 0.000 1.041 155 V CA -0.510 61.666 62.300 -0.207 0.000 1.016 155 V CB 0.616 32.243 31.823 -0.326 0.000 0.984 155 V HN 0.465 nan 8.190 nan 0.000 0.478 156 I N 4.762 125.241 120.570 -0.151 0.000 2.312 156 I HA 0.656 4.838 4.170 0.020 0.000 0.291 156 I C 0.425 176.469 176.117 -0.121 0.000 1.031 156 I CA 0.197 61.398 61.300 -0.164 0.000 1.293 156 I CB 0.696 38.625 38.000 -0.119 0.000 1.403 156 I HN 0.739 nan 8.210 nan 0.000 0.484 157 A N 6.890 129.623 122.820 -0.144 0.000 2.527 157 A HA 0.889 5.221 4.320 0.020 0.000 0.293 157 A C -1.257 176.277 177.584 -0.082 0.000 1.117 157 A CA -0.571 51.425 52.037 -0.069 0.000 0.723 157 A CB 2.321 21.306 19.000 -0.025 0.000 1.313 157 A HN 0.580 nan 8.150 nan 0.000 0.411 158 I N 0.519 121.073 120.570 -0.025 0.000 2.499 158 I HA 0.354 4.536 4.170 0.020 0.000 0.288 158 I C -0.747 175.374 176.117 0.006 0.000 1.048 158 I CA -0.263 61.024 61.300 -0.021 0.000 1.062 158 I CB 1.728 39.730 38.000 0.002 0.000 1.238 158 I HN 0.687 nan 8.210 nan 0.000 0.426 159 D N 5.476 125.875 120.400 -0.001 0.000 2.533 159 D HA -0.055 4.597 4.640 0.020 0.000 0.236 159 D C 1.201 177.507 176.300 0.010 0.000 1.137 159 D CA 0.495 54.497 54.000 0.003 0.000 0.867 159 D CB 0.939 41.737 40.800 -0.002 0.000 1.170 159 D HN 0.551 nan 8.370 nan 0.000 0.474 160 I N 3.771 124.345 120.570 0.006 0.000 2.567 160 I HA -0.221 3.961 4.170 0.020 0.000 0.257 160 I C 1.696 177.812 176.117 -0.002 0.000 1.184 160 I CA 0.826 62.126 61.300 0.000 0.000 1.451 160 I CB -0.163 37.832 38.000 -0.008 0.000 1.089 160 I HN 0.387 nan 8.210 nan 0.000 0.441 161 N N -0.130 118.571 118.700 0.001 0.000 2.336 161 N HA -0.033 4.718 4.740 0.020 0.000 0.189 161 N C 0.446 175.961 175.510 0.009 0.000 1.113 161 N CA 0.200 53.253 53.050 0.004 0.000 0.858 161 N CB -0.255 38.236 38.487 0.008 0.000 0.970 161 N HN 0.386 nan 8.380 nan 0.000 0.471 162 D N 1.485 121.893 120.400 0.014 0.000 2.443 162 D HA 0.000 4.652 4.640 0.020 0.000 0.239 162 D C -1.456 174.849 176.300 0.008 0.000 1.136 162 D CA -1.365 52.648 54.000 0.022 0.000 0.879 162 D CB 1.914 42.739 40.800 0.042 0.000 1.195 162 D HN -0.026 nan 8.370 nan 0.000 0.443 163 P HA -0.088 nan 4.420 nan 0.000 0.218 163 P C 1.369 178.642 177.300 -0.045 0.000 1.148 163 P CA 0.877 63.969 63.100 -0.014 0.000 0.822 163 P CB 0.213 31.908 31.700 -0.008 0.000 0.784 164 L N -1.837 119.355 121.223 -0.051 0.000 2.492 164 L HA 0.046 4.397 4.340 0.020 0.000 0.223 164 L C 2.280 179.085 176.870 -0.109 0.000 1.132 164 L CA 0.408 55.170 54.840 -0.131 0.000 0.850 164 L CB -0.765 41.214 42.059 -0.134 0.000 0.966 164 L HN -0.052 nan 8.230 nan 0.000 0.454 165 A N 1.328 124.125 122.820 -0.039 0.000 1.917 165 A HA -0.165 4.167 4.320 0.020 0.000 0.219 165 A C -0.148 177.412 177.584 -0.039 0.000 1.182 165 A CA 1.728 53.752 52.037 -0.021 0.000 0.633 165 A CB -1.692 17.304 19.000 -0.006 0.000 0.819 165 A HN 0.273 nan 8.150 nan 0.000 0.448 166 P HA -0.107 nan 4.420 nan 0.000 0.222 166 P C 1.037 178.302 177.300 -0.057 0.000 1.147 166 P CA 1.379 64.453 63.100 -0.044 0.000 0.790 166 P CB 0.005 31.681 31.700 -0.039 0.000 0.780 167 K N -1.734 118.592 120.400 -0.122 0.000 2.379 167 K HA 0.114 4.446 4.320 0.020 0.000 0.194 167 K C 0.187 176.718 176.600 -0.116 0.000 1.031 167 K CA 0.179 56.364 56.287 -0.170 0.000 1.037 167 K CB 0.243 32.473 32.500 -0.451 0.000 0.824 167 K HN 0.047 nan 8.250 nan 0.000 0.516 168 L N 2.010 123.188 121.223 -0.075 0.000 2.277 168 L HA 0.220 4.572 4.340 0.020 0.000 0.284 168 L C 0.087 176.981 176.870 0.040 0.000 1.028 168 L CA 0.303 55.156 54.840 0.021 0.000 0.835 168 L CB 1.008 43.099 42.059 0.053 0.000 1.215 168 L HN 0.163 nan 8.230 nan 0.000 0.425 169 N N 1.038 119.774 118.700 0.061 0.000 2.168 169 N HA 0.110 4.862 4.740 0.020 0.000 0.216 169 N C -0.241 175.303 175.510 0.057 0.000 1.259 169 N CA 0.023 53.103 53.050 0.050 0.000 0.902 169 N CB 1.934 40.446 38.487 0.041 0.000 1.079 169 N HN 0.535 nan 8.380 nan 0.000 0.507 170 D N -0.558 119.884 120.400 0.070 0.000 2.665 170 D HA 0.173 4.825 4.640 0.020 0.000 0.287 170 D C 0.223 176.565 176.300 0.069 0.000 1.266 170 D CA -0.616 53.422 54.000 0.062 0.000 0.830 170 D CB 1.399 42.232 40.800 0.056 0.000 1.356 170 D HN -0.245 nan 8.370 nan 0.000 0.437 171 I N 1.359 121.960 120.570 0.052 0.000 2.756 171 I HA -0.086 4.096 4.170 0.020 0.000 0.262 171 I C 1.468 177.623 176.117 0.062 0.000 1.225 171 I CA 1.427 62.754 61.300 0.045 0.000 1.472 171 I CB 0.005 38.018 38.000 0.022 0.000 1.094 171 I HN 0.304 nan 8.210 nan 0.000 0.454 172 E N 0.156 120.397 120.200 0.067 0.000 2.216 172 E HA -0.137 4.225 4.350 0.020 0.000 0.192 172 E C 1.684 178.349 176.600 0.109 0.000 0.988 172 E CA 0.893 57.334 56.400 0.070 0.000 0.834 172 E CB -0.205 29.528 29.700 0.054 0.000 0.772 172 E HN 0.453 nan 8.360 nan 0.000 0.479 173 D N -0.144 120.351 120.400 0.159 0.000 2.224 173 D HA -0.080 4.572 4.640 0.020 0.000 0.205 173 D C 1.829 178.363 176.300 0.389 0.000 0.965 173 D CA 0.621 54.793 54.000 0.286 0.000 0.852 173 D CB 0.122 41.092 40.800 0.283 0.000 0.947 173 D HN 0.068 nan 8.370 nan 0.000 0.494 174 V N 1.056 121.138 119.914 0.280 0.000 2.358 174 V HA -0.199 3.933 4.120 0.020 0.000 0.246 174 V C 2.455 178.755 176.094 0.344 0.000 1.047 174 V CA 1.441 63.939 62.300 0.330 0.000 1.035 174 V CB -0.339 31.527 31.823 0.071 0.000 0.658 174 V HN 0.039 nan 8.190 nan 0.000 0.452 175 E N 0.655 120.966 120.200 0.185 0.000 2.077 175 E HA -0.208 4.153 4.350 0.020 0.000 0.193 175 E C 2.168 178.817 176.600 0.080 0.000 0.989 175 E CA 1.495 57.970 56.400 0.125 0.000 0.800 175 E CB -0.277 29.463 29.700 0.068 0.000 0.746 175 E HN 0.522 nan 8.360 nan 0.000 0.452 176 K N -1.133 119.288 120.400 0.036 0.000 2.001 176 K HA -0.193 4.138 4.320 0.020 0.000 0.214 176 K C 1.769 178.181 176.600 -0.313 0.000 1.050 176 K CA 1.888 58.069 56.287 -0.177 0.000 0.934 176 K CB -0.253 32.090 32.500 -0.261 0.000 0.718 176 K HN 0.219 nan 8.250 nan 0.000 0.443 177 Y N -1.737 118.591 120.300 0.047 0.000 2.510 177 Y HA 0.112 4.674 4.550 0.020 0.000 0.273 177 Y C 0.225 175.891 175.900 -0.391 0.000 1.119 177 Y CA 0.095 58.092 58.100 -0.172 0.000 1.286 177 Y CB 0.613 38.925 38.460 -0.246 0.000 1.061 177 Y HN -0.057 nan 8.280 nan 0.000 0.542 178 F N 0.616 120.648 119.950 0.136 0.000 2.597 178 F HA 0.409 4.947 4.527 0.020 0.000 0.336 178 F C -2.631 173.206 175.800 0.061 0.000 1.432 178 F CA -3.401 54.657 58.000 0.097 0.000 1.120 178 F CB -0.047 39.012 39.000 0.098 0.000 1.253 178 F HN -0.214 nan 8.300 nan 0.000 0.546 179 P HA 0.132 nan 4.420 nan 0.000 0.261 179 P C 1.093 178.460 177.300 0.111 0.000 1.183 179 P CA 1.242 64.400 63.100 0.097 0.000 0.761 179 P CB 0.732 32.456 31.700 0.040 0.000 0.785 180 G N 2.358 111.218 108.800 0.099 0.000 2.225 180 G HA2 -0.348 3.624 3.960 0.020 0.000 0.254 180 G HA3 -0.348 3.624 3.960 0.020 0.000 0.254 180 G C 0.689 175.656 174.900 0.112 0.000 0.988 180 G CA 0.305 45.460 45.100 0.092 0.000 0.625 180 G HN 0.561 nan 8.290 nan 0.000 0.527 181 L N 0.644 121.952 121.223 0.141 0.000 2.083 181 L HA 0.248 4.600 4.340 0.020 0.000 0.209 181 L C 2.663 179.598 176.870 0.108 0.000 1.083 181 L CA 2.547 57.465 54.840 0.130 0.000 0.752 181 L CB -0.400 41.750 42.059 0.152 0.000 0.899 181 L HN 0.424 nan 8.230 nan 0.000 0.433 182 L N -1.068 120.207 121.223 0.087 0.000 2.109 182 L HA -0.153 4.198 4.340 0.020 0.000 0.207 182 L C 2.772 179.667 176.870 0.041 0.000 1.086 182 L CA 1.127 56.002 54.840 0.058 0.000 0.760 182 L CB -0.452 41.624 42.059 0.029 0.000 0.910 182 L HN 0.243 nan 8.230 nan 0.000 0.437 183 R N 0.048 120.575 120.500 0.044 0.000 2.091 183 R HA -0.191 4.161 4.340 0.020 0.000 0.238 183 R C 2.321 178.667 176.300 0.077 0.000 1.136 183 R CA 1.540 57.662 56.100 0.038 0.000 0.959 183 R CB -0.253 30.076 30.300 0.047 0.000 0.856 183 R HN 0.364 nan 8.270 nan 0.000 0.437 184 A N -0.434 122.455 122.820 0.115 0.000 1.930 184 A HA -0.116 4.216 4.320 0.020 0.000 0.217 184 A C 2.104 179.769 177.584 0.135 0.000 1.175 184 A CA 1.884 54.024 52.037 0.172 0.000 0.627 184 A CB -0.608 18.511 19.000 0.198 0.000 0.815 184 A HN 0.390 nan 8.150 nan 0.000 0.443 185 T N 0.402 115.049 114.554 0.155 0.000 2.737 185 T HA -0.152 4.210 4.350 0.020 0.000 0.265 185 T C 2.035 176.941 174.700 0.343 0.000 1.038 185 T CA 1.219 63.497 62.100 0.297 0.000 1.144 185 T CB -0.439 68.632 68.868 0.339 0.000 0.866 185 T HN 0.674 nan 8.240 nan 0.000 0.434 186 N N 1.325 120.089 118.700 0.106 0.000 2.094 186 N HA -0.212 4.540 4.740 0.020 0.000 0.191 186 N C 1.943 177.554 175.510 0.169 0.000 1.023 186 N CA 1.879 54.853 53.050 -0.127 0.000 0.857 186 N CB -0.148 38.138 38.487 -0.335 0.000 1.013 186 N HN 0.625 nan 8.380 nan 0.000 0.426 187 E N -0.621 119.671 120.200 0.153 0.000 2.047 187 E HA -0.203 4.159 4.350 0.020 0.000 0.191 187 E C 2.039 178.739 176.600 0.167 0.000 0.987 187 E CA 1.000 57.500 56.400 0.166 0.000 0.799 187 E CB -0.555 29.242 29.700 0.161 0.000 0.752 187 E HN 0.498 nan 8.360 nan 0.000 0.449 188 W N 0.097 121.343 121.300 -0.090 0.000 2.318 188 W HA -0.221 4.450 4.660 0.018 0.000 0.313 188 W C 1.755 178.119 176.519 -0.257 0.000 1.221 188 W CA 1.775 58.924 57.345 -0.327 0.000 1.266 188 W CB -0.319 28.769 29.460 -0.620 0.000 1.150 188 W HN 0.123 nan 8.180 nan 0.000 0.496 189 F N 0.027 120.259 119.950 0.470 0.000 2.558 189 F HA 0.046 4.585 4.527 0.020 0.000 0.298 189 F C 2.364 178.357 175.800 0.322 0.000 1.119 189 F CA 1.188 59.440 58.000 0.419 0.000 1.451 189 F CB -0.648 38.599 39.000 0.412 0.000 1.091 189 F HN -0.243 nan 8.300 nan 0.000 0.563 190 R N 0.405 121.151 120.500 0.410 0.000 2.075 190 R HA -0.090 4.262 4.340 0.020 0.000 0.232 190 R C 2.088 178.416 176.300 0.047 0.000 1.126 190 R CA 1.866 58.102 56.100 0.226 0.000 0.963 190 R CB -0.327 30.113 30.300 0.234 0.000 0.858 190 R HN 0.404 nan 8.270 nan 0.000 0.435 191 I N -2.256 118.292 120.570 -0.037 0.000 4.070 191 I HA 0.065 4.246 4.170 0.020 0.000 0.328 191 I C 1.436 177.359 176.117 -0.323 0.000 1.298 191 I CA -0.050 61.157 61.300 -0.155 0.000 1.173 191 I CB -0.094 37.837 38.000 -0.116 0.000 1.051 191 I HN 0.056 nan 8.210 nan 0.000 0.409 192 Y N 2.031 121.932 120.300 -0.665 0.000 2.651 192 Y HA 0.125 4.686 4.550 0.019 0.000 0.296 192 Y C 1.643 177.206 175.900 -0.563 0.000 1.150 192 Y CA 0.650 58.194 58.100 -0.928 0.000 1.348 192 Y CB -0.717 36.630 38.460 -1.855 0.000 0.983 192 Y HN 0.075 nan 8.280 nan 0.000 0.555 193 K N -0.302 119.586 120.400 -0.853 0.000 2.374 193 K HA 0.154 4.486 4.320 0.020 0.000 0.202 193 K C 1.286 177.644 176.600 -0.403 0.000 1.040 193 K CA -0.067 55.821 56.287 -0.666 0.000 1.085 193 K CB 0.283 32.361 32.500 -0.703 0.000 0.873 193 K HN 0.164 nan 8.250 nan 0.000 0.539 194 I N 1.772 122.138 120.570 -0.341 0.000 2.151 194 I HA -0.184 3.998 4.170 0.020 0.000 0.243 194 I C -0.952 175.009 176.117 -0.259 0.000 1.080 194 I CA 1.213 62.372 61.300 -0.236 0.000 1.339 194 I CB -1.904 35.995 38.000 -0.169 0.000 1.039 194 I HN -0.008 nan 8.210 nan 0.000 0.409 195 P HA -0.098 nan 4.420 nan 0.000 0.226 195 P C 0.612 177.691 177.300 -0.369 0.000 1.146 195 P CA 1.194 63.943 63.100 -0.585 0.000 0.773 195 P CB -0.053 30.924 31.700 -1.205 0.000 0.772 196 D N -1.770 118.458 120.400 -0.286 0.000 2.340 196 D HA 0.152 4.804 4.640 0.020 0.000 0.217 196 D C 1.465 177.684 176.300 -0.133 0.000 1.081 196 D CA 0.500 54.387 54.000 -0.188 0.000 0.842 196 D CB -0.374 40.309 40.800 -0.195 0.000 0.934 196 D HN 0.069 nan 8.370 nan 0.000 0.511 197 G N 1.388 110.110 108.800 -0.130 0.000 2.160 197 G HA2 -0.324 3.648 3.960 0.020 0.000 0.251 197 G HA3 -0.324 3.648 3.960 0.020 0.000 0.251 197 G C 0.301 175.143 174.900 -0.096 0.000 1.008 197 G CA 0.221 45.268 45.100 -0.088 0.000 0.724 197 G HN 0.299 nan 8.290 nan 0.000 0.514 198 K N 0.216 120.535 120.400 -0.135 0.000 2.139 198 K HA 0.567 4.898 4.320 0.020 0.000 0.243 198 K C -2.270 174.250 176.600 -0.134 0.000 0.983 198 K CA -2.039 54.167 56.287 -0.135 0.000 0.890 198 K CB 1.332 33.727 32.500 -0.174 0.000 1.090 198 K HN 0.010 nan 8.250 nan 0.000 0.445 199 P HA 0.028 nan 4.420 nan 0.000 0.274 199 P C -0.981 176.254 177.300 -0.109 0.000 1.256 199 P CA -0.433 62.611 63.100 -0.093 0.000 0.795 199 P CB 0.452 32.108 31.700 -0.073 0.000 1.038 200 E N 1.239 121.393 120.200 -0.077 0.000 2.376 200 E HA 0.026 4.388 4.350 0.020 0.000 0.266 200 E C 0.029 176.599 176.600 -0.050 0.000 1.009 200 E CA -0.274 56.090 56.400 -0.060 0.000 0.902 200 E CB 0.174 29.860 29.700 -0.023 0.000 0.972 200 E HN 0.293 nan 8.360 nan 0.000 0.439 201 N N 2.678 121.353 118.700 -0.042 0.000 2.347 201 N HA 0.119 4.870 4.740 0.020 0.000 0.253 201 N C -0.424 175.075 175.510 -0.018 0.000 1.274 201 N CA 0.047 53.066 53.050 -0.052 0.000 0.941 201 N CB 0.732 39.189 38.487 -0.050 0.000 1.200 201 N HN 0.498 nan 8.380 nan 0.000 0.514 202 Q N -0.029 119.718 119.800 -0.088 0.000 2.484 202 Q HA 0.502 4.854 4.340 0.020 0.000 0.285 202 Q C -1.134 174.778 176.000 -0.146 0.000 1.097 202 Q CA -0.539 55.252 55.803 -0.019 0.000 0.802 202 Q CB 1.704 30.414 28.738 -0.046 0.000 1.444 202 Q HN 0.389 nan 8.270 nan 0.000 0.429 203 F N 0.060 119.967 119.950 -0.072 0.000 2.561 203 F HA 0.639 5.178 4.527 0.020 0.000 0.321 203 F C 0.352 176.040 175.800 -0.186 0.000 1.065 203 F CA -0.792 57.137 58.000 -0.119 0.000 0.934 203 F CB 1.677 40.647 39.000 -0.050 0.000 1.215 203 F HN 0.636 nan 8.300 nan 0.000 0.471 204 A N 1.055 123.786 122.820 -0.148 0.000 2.296 204 A HA 0.570 4.902 4.320 0.020 0.000 0.264 204 A C -0.432 177.008 177.584 -0.240 0.000 1.097 204 A CA -0.358 51.430 52.037 -0.415 0.000 0.811 204 A CB -0.315 18.134 19.000 -0.918 0.000 1.072 204 A HN 0.852 nan 8.150 nan 0.000 0.495 205 F N -0.621 119.343 119.950 0.023 0.000 3.084 205 F HA -0.246 4.293 4.527 0.020 0.000 0.286 205 F C 1.154 176.959 175.800 0.008 0.000 0.855 205 F CA 0.906 58.915 58.000 0.015 0.000 1.091 205 F CB -2.640 36.358 39.000 -0.003 0.000 1.177 205 F HN 0.749 nan 8.300 nan 0.000 0.542 206 S N -1.837 113.933 115.700 0.118 0.000 3.521 206 S HA -0.006 4.476 4.470 0.020 0.000 0.328 206 S C 1.636 176.250 174.600 0.024 0.000 1.165 206 S CA 1.202 59.444 58.200 0.071 0.000 0.941 206 S CB -1.531 61.704 63.200 0.058 0.000 0.951 206 S HN 2.351 nan 8.310 nan 0.000 0.539 207 G N 0.452 109.269 108.800 0.030 0.000 2.179 207 G HA2 -0.334 3.638 3.960 0.020 0.000 0.260 207 G HA3 -0.334 3.638 3.960 0.020 0.000 0.260 207 G C -0.239 174.573 174.900 -0.147 0.000 0.977 207 G CA 0.525 45.481 45.100 -0.240 0.000 0.641 207 G HN 0.958 nan 8.290 nan 0.000 0.533 208 E N 0.935 121.142 120.200 0.011 0.000 2.558 208 E HA 0.387 4.749 4.350 0.020 0.000 0.255 208 E C 0.849 177.452 176.600 0.005 0.000 0.968 208 E CA 0.163 56.567 56.400 0.008 0.000 0.939 208 E CB 0.259 29.978 29.700 0.031 0.000 0.921 208 E HN 0.912 nan 8.360 nan 0.000 0.477 209 A N 6.444 129.248 122.820 -0.027 0.000 2.395 209 A HA 0.121 4.452 4.320 0.020 0.000 0.286 209 A C -0.036 177.515 177.584 -0.055 0.000 1.193 209 A CA -0.425 51.602 52.037 -0.017 0.000 0.852 209 A CB 0.267 19.257 19.000 -0.017 0.000 1.118 209 A HN 0.515 nan 8.150 nan 0.000 0.524 210 K N 1.997 122.335 120.400 -0.104 0.000 2.180 210 K HA 0.096 4.428 4.320 0.020 0.000 0.251 210 K C 0.586 177.142 176.600 -0.073 0.000 1.014 210 K CA -0.309 55.844 56.287 -0.224 0.000 0.913 210 K CB 0.567 32.679 32.500 -0.646 0.000 1.008 210 K HN 0.923 nan 8.250 nan 0.000 0.490 211 N N 0.376 119.064 118.700 -0.020 0.000 2.374 211 N HA -0.001 4.751 4.740 0.020 0.000 0.284 211 N C 0.784 176.337 175.510 0.072 0.000 1.280 211 N CA -0.114 52.956 53.050 0.034 0.000 0.963 211 N CB 0.383 38.895 38.487 0.041 0.000 1.141 211 N HN 0.471 nan 8.380 nan 0.000 0.565 212 K N -0.044 120.395 120.400 0.065 0.000 2.002 212 K HA -0.194 4.138 4.320 0.020 0.000 0.209 212 K C 1.742 178.392 176.600 0.083 0.000 1.048 212 K CA 1.418 57.748 56.287 0.072 0.000 0.930 212 K CB -0.236 32.304 32.500 0.066 0.000 0.714 212 K HN 0.593 nan 8.250 nan 0.000 0.438 213 K N -0.409 120.035 120.400 0.074 0.000 2.074 213 K HA -0.247 4.085 4.320 0.020 0.000 0.209 213 K C 2.129 178.761 176.600 0.053 0.000 1.048 213 K CA 1.772 58.091 56.287 0.055 0.000 0.926 213 K CB -0.336 32.188 32.500 0.039 0.000 0.713 213 K HN 0.213 nan 8.250 nan 0.000 0.444 214 Y N 0.519 120.796 120.300 -0.038 0.000 2.242 214 Y HA -0.097 4.465 4.550 0.020 0.000 0.291 214 Y C 2.060 177.887 175.900 -0.122 0.000 1.137 214 Y CA 1.159 59.214 58.100 -0.074 0.000 1.181 214 Y CB -0.373 38.045 38.460 -0.069 0.000 0.989 214 Y HN 0.211 nan 8.280 nan 0.000 0.527 215 A N -0.000 122.904 122.820 0.139 0.000 1.873 215 A HA -0.149 4.183 4.320 0.020 0.000 0.215 215 A C 2.278 179.849 177.584 -0.020 0.000 1.186 215 A CA 1.717 53.769 52.037 0.024 0.000 0.616 215 A CB -1.111 17.906 19.000 0.030 0.000 0.823 215 A HN 0.481 nan 8.150 nan 0.000 0.442 216 L N -0.581 120.666 121.223 0.040 0.000 2.042 216 L HA -0.235 4.117 4.340 0.020 0.000 0.210 216 L C 2.398 179.272 176.870 0.008 0.000 1.076 216 L CA 1.868 56.754 54.840 0.077 0.000 0.749 216 L CB -0.713 41.412 42.059 0.110 0.000 0.893 216 L HN 0.409 nan 8.230 nan 0.000 0.432 217 D N 0.217 120.578 120.400 -0.065 0.000 2.117 217 D HA -0.176 4.475 4.640 0.020 0.000 0.197 217 D C 2.116 178.320 176.300 -0.161 0.000 0.987 217 D CA 1.099 55.022 54.000 -0.127 0.000 0.829 217 D CB 0.169 40.821 40.800 -0.247 0.000 0.961 217 D HN 0.088 nan 8.370 nan 0.000 0.460 218 I N 0.474 120.893 120.570 -0.251 0.000 2.353 218 I HA -0.123 4.059 4.170 0.020 0.000 0.248 218 I C 2.306 178.289 176.117 -0.223 0.000 1.119 218 I CA 0.642 61.722 61.300 -0.367 0.000 1.417 218 I CB -0.811 36.686 38.000 -0.839 0.000 1.078 218 I HN 0.164 nan 8.210 nan 0.000 0.421 219 I N 0.702 121.182 120.570 -0.150 0.000 2.286 219 I HA -0.292 3.890 4.170 0.020 0.000 0.248 219 I C 2.628 178.768 176.117 0.038 0.000 1.115 219 I CA 1.191 62.450 61.300 -0.069 0.000 1.392 219 I CB -0.416 37.495 38.000 -0.149 0.000 1.065 219 I HN 0.194 nan 8.210 nan 0.000 0.418 220 K N 1.142 121.579 120.400 0.061 0.000 2.032 220 K HA -0.273 4.059 4.320 0.020 0.000 0.209 220 K C 2.135 178.827 176.600 0.152 0.000 1.048 220 K CA 1.781 58.155 56.287 0.145 0.000 0.927 220 K CB -0.156 32.410 32.500 0.110 0.000 0.712 220 K HN 0.323 nan 8.250 nan 0.000 0.441 221 E N 0.165 120.410 120.200 0.074 0.000 2.070 221 E HA -0.213 4.149 4.350 0.020 0.000 0.197 221 E C 1.747 178.439 176.600 0.152 0.000 1.004 221 E CA 2.203 58.650 56.400 0.079 0.000 0.805 221 E CB -0.165 29.550 29.700 0.025 0.000 0.744 221 E HN 0.529 nan 8.360 nan 0.000 0.451 222 T N -2.025 112.629 114.554 0.167 0.000 2.904 222 T HA -0.177 4.185 4.350 0.020 0.000 0.267 222 T C 1.879 176.797 174.700 0.364 0.000 1.059 222 T CA 1.498 63.752 62.100 0.257 0.000 1.137 222 T CB -0.550 68.442 68.868 0.207 0.000 0.879 222 T HN 0.265 nan 8.240 nan 0.000 0.467 223 H N 1.947 121.140 119.070 0.205 0.000 2.357 223 H HA 0.006 4.574 4.556 0.019 0.000 0.301 223 H C 1.713 177.250 175.328 0.348 0.000 1.082 223 H CA 1.794 57.997 56.048 0.258 0.000 1.342 223 H CB -0.526 29.335 29.762 0.166 0.000 1.389 223 H HN 0.330 nan 8.280 nan 0.000 0.511 224 D N -0.695 119.828 120.400 0.206 0.000 2.144 224 D HA -0.098 4.554 4.640 0.020 0.000 0.200 224 D C 2.275 178.657 176.300 0.136 0.000 0.978 224 D CA 1.254 55.316 54.000 0.103 0.000 0.833 224 D CB -0.267 40.593 40.800 0.099 0.000 0.961 224 D HN 0.324 nan 8.370 nan 0.000 0.470 225 S N 0.240 116.082 115.700 0.237 0.000 2.383 225 S HA -0.180 4.301 4.470 0.020 0.000 0.229 225 S C 1.670 176.514 174.600 0.407 0.000 1.030 225 S CA 0.966 59.372 58.200 0.344 0.000 1.002 225 S CB -0.418 63.030 63.200 0.413 0.000 0.829 225 S HN 0.490 nan 8.310 nan 0.000 0.467 226 W N 2.728 124.156 121.300 0.214 0.000 2.381 226 W HA -0.023 4.649 4.660 0.019 0.000 0.301 226 W C 1.832 178.286 176.519 -0.108 0.000 1.205 226 W CA 0.964 58.347 57.345 0.063 0.000 1.285 226 W CB -0.179 29.352 29.460 0.118 0.000 1.133 226 W HN 0.088 nan 8.180 nan 0.000 0.521 227 K N 0.132 120.383 120.400 -0.248 0.000 2.063 227 K HA -0.309 4.023 4.320 0.020 0.000 0.208 227 K C 2.033 178.355 176.600 -0.463 0.000 1.048 227 K CA 2.056 58.029 56.287 -0.524 0.000 0.928 227 K CB -0.574 31.794 32.500 -0.221 0.000 0.713 227 K HN 0.372 nan 8.250 nan 0.000 0.442 228 Q N 1.406 121.055 119.800 -0.251 0.000 2.050 228 Q HA -0.173 4.178 4.340 0.020 0.000 0.202 228 Q C 2.192 178.022 176.000 -0.283 0.000 0.980 228 Q CA 1.208 56.899 55.803 -0.186 0.000 0.840 228 Q CB -0.157 28.560 28.738 -0.036 0.000 0.898 228 Q HN 0.254 nan 8.270 nan 0.000 0.424 229 L N 0.097 121.098 121.223 -0.370 0.000 2.042 229 L HA -0.123 4.229 4.340 0.020 0.000 0.210 229 L C 2.116 178.583 176.870 -0.672 0.000 1.076 229 L CA 1.599 56.097 54.840 -0.570 0.000 0.749 229 L CB -0.491 40.997 42.059 -0.951 0.000 0.893 229 L HN 0.442 nan 8.230 nan 0.000 0.432 230 I N -0.218 119.801 120.570 -0.918 0.000 2.761 230 I HA 0.015 4.197 4.170 0.020 0.000 0.261 230 I C 2.169 177.938 176.117 -0.580 0.000 1.198 230 I CA 1.083 61.830 61.300 -0.922 0.000 1.482 230 I CB -0.458 36.714 38.000 -1.380 0.000 1.100 230 I HN 0.298 nan 8.210 nan 0.000 0.445 231 A N 0.039 122.574 122.820 -0.476 0.000 2.235 231 A HA 0.354 4.686 4.320 0.020 0.000 0.208 231 A C 1.865 179.307 177.584 -0.236 0.000 1.172 231 A CA 0.563 52.417 52.037 -0.304 0.000 0.786 231 A CB -1.184 17.669 19.000 -0.245 0.000 0.804 231 A HN 0.695 nan 8.150 nan 0.000 0.479 232 G N -0.317 108.322 108.800 -0.268 0.000 2.198 232 G HA2 -0.298 3.674 3.960 0.020 0.000 0.260 232 G HA3 -0.298 3.674 3.960 0.020 0.000 0.260 232 G C 0.562 175.378 174.900 -0.139 0.000 1.025 232 G CA 0.838 45.821 45.100 -0.195 0.000 0.769 232 G HN 0.589 nan 8.290 nan 0.000 0.507 233 K N -0.110 120.204 120.400 -0.143 0.000 2.373 233 K HA 0.295 4.626 4.320 0.020 0.000 0.202 233 K C 1.203 177.777 176.600 -0.044 0.000 1.025 233 K CA 0.385 56.620 56.287 -0.087 0.000 1.115 233 K CB 0.773 33.222 32.500 -0.085 0.000 0.858 233 K HN 0.274 nan 8.250 nan 0.000 0.525 234 S N 0.938 116.612 115.700 -0.042 0.000 2.565 234 S HA 0.016 4.498 4.470 0.020 0.000 0.276 234 S C 1.355 175.994 174.600 0.064 0.000 1.326 234 S CA -0.468 57.766 58.200 0.057 0.000 1.045 234 S CB 0.956 64.217 63.200 0.102 0.000 0.918 234 S HN 0.375 nan 8.310 nan 0.000 0.505 235 S N 2.401 118.155 115.700 0.090 0.000 2.469 235 S HA -0.019 4.463 4.470 0.020 0.000 0.238 235 S C 0.183 174.831 174.600 0.081 0.000 0.998 235 S CA 0.822 59.063 58.200 0.067 0.000 0.957 235 S CB -0.238 62.998 63.200 0.059 0.000 0.764 235 S HN 0.784 nan 8.310 nan 0.000 0.514 236 D N 0.110 120.590 120.400 0.134 0.000 2.251 236 D HA 0.167 4.819 4.640 0.020 0.000 0.210 236 D C 0.107 176.550 176.300 0.239 0.000 1.304 236 D CA 0.044 54.131 54.000 0.145 0.000 0.912 236 D CB 0.919 41.796 40.800 0.129 0.000 1.553 236 D HN 0.101 nan 8.370 nan 0.000 0.526 237 S N 2.180 117.963 115.700 0.139 0.000 2.593 237 S HA 0.019 4.501 4.470 0.020 0.000 0.217 237 S C 0.879 175.576 174.600 0.162 0.000 0.966 237 S CA -0.255 58.001 58.200 0.093 0.000 0.914 237 S CB -0.003 63.147 63.200 -0.083 0.000 0.776 237 S HN 0.444 nan 8.310 nan 0.000 0.523 238 K N 0.613 121.119 120.400 0.177 0.000 3.069 238 K HA -0.193 4.138 4.320 0.020 0.000 0.267 238 K C 0.960 177.639 176.600 0.132 0.000 1.082 238 K CA 0.753 57.142 56.287 0.172 0.000 0.782 238 K CB -2.360 30.291 32.500 0.251 0.000 1.230 238 K HN 1.178 nan 8.250 nan 0.000 0.488 239 G N 0.026 108.879 108.800 0.090 0.000 2.148 239 G HA2 -0.324 3.648 3.960 0.020 0.000 0.254 239 G HA3 -0.324 3.648 3.960 0.020 0.000 0.254 239 G C 0.330 175.278 174.900 0.080 0.000 0.981 239 G CA 0.282 45.424 45.100 0.071 0.000 0.670 239 G HN 0.408 nan 8.290 nan 0.000 0.528 240 I N 1.338 121.961 120.570 0.089 0.000 2.618 240 I HA 0.077 4.259 4.170 0.020 0.000 0.284 240 I C 0.509 176.671 176.117 0.075 0.000 1.146 240 I CA -0.122 61.247 61.300 0.115 0.000 1.425 240 I CB 0.548 38.613 38.000 0.108 0.000 1.383 240 I HN 0.055 nan 8.210 nan 0.000 0.562 241 D N 7.368 127.846 120.400 0.130 0.000 2.339 241 D HA 0.131 4.783 4.640 0.020 0.000 0.256 241 D C 0.366 176.772 176.300 0.177 0.000 1.214 241 D CA 0.092 54.161 54.000 0.115 0.000 0.877 241 D CB 1.043 41.917 40.800 0.124 0.000 1.111 241 D HN 0.427 nan 8.370 nan 0.000 0.478 242 L N 3.049 124.283 121.223 0.019 0.000 2.769 242 L HA 0.100 4.452 4.340 0.020 0.000 0.240 242 L C 0.792 177.590 176.870 -0.119 0.000 1.163 242 L CA -0.098 54.621 54.840 -0.202 0.000 0.962 242 L CB 0.357 42.194 42.059 -0.371 0.000 1.258 242 L HN 0.212 nan 8.230 nan 0.000 0.513 243 T N 1.859 116.448 114.554 0.059 0.000 2.888 243 T HA 0.211 4.573 4.350 0.020 0.000 0.301 243 T C 0.020 174.819 174.700 0.164 0.000 1.001 243 T CA 0.031 62.175 62.100 0.074 0.000 1.147 243 T CB 0.353 69.262 68.868 0.069 0.000 0.931 243 T HN 0.478 nan 8.240 nan 0.000 0.541 244 N N -0.291 118.488 118.700 0.131 0.000 2.610 244 N HA 0.502 5.253 4.740 0.020 0.000 0.264 244 N C -0.107 175.501 175.510 0.162 0.000 1.348 244 N CA -1.027 52.140 53.050 0.195 0.000 0.819 244 N CB 1.424 40.050 38.487 0.231 0.000 1.521 244 N HN 0.287 nan 8.380 nan 0.000 0.497 245 V N -3.862 116.162 119.914 0.184 0.000 3.432 245 V HA 0.368 4.500 4.120 0.020 0.000 0.298 245 V C 0.617 176.910 176.094 0.331 0.000 1.464 245 V CA 0.901 63.275 62.300 0.124 0.000 1.046 245 V CB -0.280 31.569 31.823 0.044 0.000 0.887 245 V HN 0.951 nan 8.190 nan 0.000 0.441 246 T N -1.802 112.965 114.554 0.356 0.000 2.975 246 T HA 0.441 4.803 4.350 0.020 0.000 0.261 246 T C 0.436 175.222 174.700 0.144 0.000 0.984 246 T CA 0.117 62.379 62.100 0.270 0.000 0.911 246 T CB -0.088 68.886 68.868 0.176 0.000 1.127 246 T HN 0.363 nan 8.240 nan 0.000 0.514 247 L N 2.369 123.666 121.223 0.124 0.000 2.371 247 L HA 0.430 4.781 4.340 0.020 0.000 0.262 247 L C -2.087 174.521 176.870 -0.435 0.000 1.054 247 L CA -2.387 52.408 54.840 -0.076 0.000 0.924 247 L CB 1.370 43.458 42.059 0.049 0.000 1.295 247 L HN -0.088 nan 8.230 nan 0.000 0.441 248 P HA -0.116 nan 4.420 nan 0.000 0.222 248 P C 0.572 177.584 177.300 -0.481 0.000 1.147 248 P CA 0.975 63.366 63.100 -1.183 0.000 0.790 248 P CB 0.295 31.544 31.700 -0.752 0.000 0.780 249 D N -1.106 119.123 120.400 -0.285 0.000 2.340 249 D HA 0.005 4.657 4.640 0.020 0.000 0.220 249 D C 0.635 176.853 176.300 -0.137 0.000 1.039 249 D CA 0.637 54.538 54.000 -0.165 0.000 0.866 249 D CB -0.271 40.453 40.800 -0.127 0.000 0.913 249 D HN 0.266 nan 8.370 nan 0.000 0.523 250 T N -2.494 111.978 114.554 -0.137 0.000 2.902 250 T HA 0.347 4.709 4.350 0.020 0.000 0.283 250 T C -1.917 172.751 174.700 -0.053 0.000 1.009 250 T CA -1.853 60.176 62.100 -0.119 0.000 1.051 250 T CB 2.379 71.161 68.868 -0.144 0.000 0.999 250 T HN -0.331 nan 8.240 nan 0.000 0.474 251 P HA -0.077 nan 4.420 nan 0.000 0.217 251 P C 1.237 178.530 177.300 -0.012 0.000 1.148 251 P CA 1.152 64.227 63.100 -0.042 0.000 0.828 251 P CB -0.120 31.537 31.700 -0.073 0.000 0.783 252 T N -6.364 108.177 114.554 -0.022 0.000 3.105 252 T HA 0.072 4.434 4.350 0.020 0.000 0.253 252 T C 0.338 175.070 174.700 0.054 0.000 1.047 252 T CA -0.485 61.607 62.100 -0.013 0.000 0.944 252 T CB -0.921 67.903 68.868 -0.073 0.000 1.016 252 T HN -0.044 nan 8.240 nan 0.000 0.544 253 Y N 2.743 123.013 120.300 -0.050 0.000 2.712 253 Y HA 0.389 4.951 4.550 0.020 0.000 0.333 253 Y C 0.173 176.068 175.900 -0.008 0.000 1.225 253 Y CA -0.346 57.740 58.100 -0.022 0.000 1.499 253 Y CB 0.365 38.812 38.460 -0.021 0.000 1.288 253 Y HN 0.178 nan 8.280 nan 0.000 0.575 254 S N 6.237 121.597 115.700 -0.568 0.000 2.325 254 S HA 0.191 4.673 4.470 0.020 0.000 0.228 254 S C 0.230 174.553 174.600 -0.460 0.000 0.942 254 S CA -0.818 57.085 58.200 -0.496 0.000 1.070 254 S CB 0.410 63.495 63.200 -0.191 0.000 1.232 254 S HN 0.925 nan 8.310 nan 0.000 0.405 255 K N 2.319 122.372 120.400 -0.578 0.000 2.097 255 K HA -0.040 4.292 4.320 0.020 0.000 0.206 255 K C 1.893 178.402 176.600 -0.153 0.000 1.049 255 K CA 1.473 57.584 56.287 -0.294 0.000 0.933 255 K CB -0.133 32.241 32.500 -0.209 0.000 0.717 255 K HN 0.668 nan 8.250 nan 0.000 0.442 256 A N 0.498 123.231 122.820 -0.146 0.000 2.235 256 A HA 0.096 4.428 4.320 0.020 0.000 0.208 256 A C 1.994 179.534 177.584 -0.073 0.000 1.172 256 A CA 1.061 53.044 52.037 -0.089 0.000 0.786 256 A CB -0.272 18.682 19.000 -0.077 0.000 0.804 256 A HN 0.327 nan 8.150 nan 0.000 0.479 257 A N -0.296 122.477 122.820 -0.078 0.000 1.972 257 A HA -0.091 4.241 4.320 0.020 0.000 0.219 257 A C 2.382 179.946 177.584 -0.034 0.000 1.169 257 A CA 1.862 53.873 52.037 -0.044 0.000 0.635 257 A CB -0.714 18.270 19.000 -0.028 0.000 0.810 257 A HN 0.598 nan 8.150 nan 0.000 0.446 258 S N -0.004 115.673 115.700 -0.038 0.000 2.399 258 S HA -0.181 4.301 4.470 0.020 0.000 0.231 258 S C 1.415 175.974 174.600 -0.068 0.000 1.022 258 S CA 1.738 59.913 58.200 -0.041 0.000 0.983 258 S CB -0.502 62.683 63.200 -0.025 0.000 0.803 258 S HN 0.565 nan 8.310 nan 0.000 0.480 259 D N 1.235 121.599 120.400 -0.060 0.000 2.264 259 D HA 0.128 4.780 4.640 0.020 0.000 0.208 259 D C 1.801 178.061 176.300 -0.067 0.000 0.966 259 D CA 1.065 55.029 54.000 -0.060 0.000 0.864 259 D CB -0.284 40.486 40.800 -0.049 0.000 0.933 259 D HN 0.500 nan 8.370 nan 0.000 0.499 260 A N 0.140 122.921 122.820 -0.065 0.000 2.251 260 A HA 0.087 4.419 4.320 0.020 0.000 0.209 260 A C 0.554 178.086 177.584 -0.086 0.000 1.187 260 A CA -0.073 51.928 52.037 -0.059 0.000 0.823 260 A CB -0.119 18.858 19.000 -0.038 0.000 0.846 260 A HN 0.023 nan 8.150 nan 0.000 0.486 261 I N 1.243 121.725 120.570 -0.146 0.000 2.441 261 I HA 0.241 4.423 4.170 0.020 0.000 0.287 261 I C -2.220 173.770 176.117 -0.211 0.000 1.049 261 I CA -2.850 58.294 61.300 -0.261 0.000 1.381 261 I CB 0.107 37.791 38.000 -0.527 0.000 1.409 261 I HN -0.004 nan 8.210 nan 0.000 0.523 262 P HA 0.075 nan 4.420 nan 0.000 0.266 262 P C -2.350 174.876 177.300 -0.123 0.000 1.193 262 P CA -0.485 62.550 63.100 -0.108 0.000 0.770 262 P CB -0.342 31.324 31.700 -0.057 0.000 0.836 263 P HA 0.115 nan 4.420 nan 0.000 0.274 263 P C -0.696 176.583 177.300 -0.034 0.000 1.237 263 P CA -0.333 62.732 63.100 -0.059 0.000 0.793 263 P CB 0.426 32.104 31.700 -0.037 0.000 0.977 264 A N 2.051 124.859 122.820 -0.020 0.000 2.587 264 A HA 0.258 4.589 4.320 0.020 0.000 0.235 264 A C 0.793 178.388 177.584 0.018 0.000 1.044 264 A CA 0.657 52.700 52.037 0.010 0.000 0.754 264 A CB -0.831 18.178 19.000 0.015 0.000 0.968 264 A HN 0.567 nan 8.150 nan 0.000 0.509 265 S N 2.170 117.892 115.700 0.037 0.000 2.694 265 S HA 0.305 4.787 4.470 0.020 0.000 0.232 265 S C -0.295 174.341 174.600 0.060 0.000 1.017 265 S CA -0.443 57.781 58.200 0.041 0.000 1.139 265 S CB -0.542 62.682 63.200 0.041 0.000 1.247 265 S HN 0.780 nan 8.310 nan 0.000 0.452 266 L N 2.457 123.717 121.223 0.061 0.000 2.601 266 L HA 0.219 4.571 4.340 0.020 0.000 0.277 266 L C -0.146 176.765 176.870 0.069 0.000 1.219 266 L CA 0.727 55.614 54.840 0.078 0.000 0.915 266 L CB 0.323 42.422 42.059 0.066 0.000 1.160 266 L HN 0.379 nan 8.230 nan 0.000 0.494 267 K N 4.270 124.720 120.400 0.084 0.000 2.281 267 K HA 0.657 4.989 4.320 0.020 0.000 0.242 267 K C -0.425 176.209 176.600 0.058 0.000 0.971 267 K CA -0.893 55.431 56.287 0.063 0.000 0.834 267 K CB 1.658 34.196 32.500 0.063 0.000 1.181 267 K HN 0.680 nan 8.250 nan 0.000 0.435 268 A N 1.643 124.487 122.820 0.040 0.000 2.520 268 A HA 0.012 4.344 4.320 0.020 0.000 0.235 268 A C -0.531 177.067 177.584 0.024 0.000 1.065 268 A CA -0.054 52.001 52.037 0.031 0.000 0.764 268 A CB -0.160 18.855 19.000 0.024 0.000 1.002 268 A HN 0.681 nan 8.150 nan 0.000 0.502 269 D N 0.981 121.388 120.400 0.012 0.000 2.583 269 D HA 0.326 4.978 4.640 0.020 0.000 0.232 269 D C 0.661 176.961 176.300 0.001 0.000 1.128 269 D CA 1.488 55.481 54.000 -0.010 0.000 0.859 269 D CB 0.392 41.188 40.800 -0.008 0.000 1.169 269 D HN 0.752 nan 8.370 nan 0.000 0.481 270 A N 4.392 127.210 122.820 -0.004 0.000 2.425 270 A HA 0.391 4.723 4.320 0.020 0.000 0.249 270 A C -2.002 175.595 177.584 0.022 0.000 1.084 270 A CA -1.125 50.921 52.037 0.016 0.000 0.781 270 A CB -0.043 18.972 19.000 0.025 0.000 1.019 270 A HN 0.377 nan 8.150 nan 0.000 0.490 271 P HA 0.151 nan 4.420 nan 0.000 0.266 271 P C -0.633 176.677 177.300 0.017 0.000 1.195 271 P CA 0.522 63.630 63.100 0.013 0.000 0.768 271 P CB 0.374 32.077 31.700 0.006 0.000 0.838 272 I N 1.422 121.983 120.570 -0.015 0.000 2.437 272 I HA 0.188 4.370 4.170 0.020 0.000 0.298 272 I C 0.963 177.001 176.117 -0.132 0.000 0.984 272 I CA -0.685 60.563 61.300 -0.086 0.000 1.214 272 I CB 0.942 38.845 38.000 -0.163 0.000 1.365 272 I HN 0.293 nan 8.210 nan 0.000 0.469 273 D N 3.399 123.692 120.400 -0.179 0.000 2.472 273 D HA -0.036 4.615 4.640 0.020 0.000 0.237 273 D C 0.897 177.113 176.300 -0.140 0.000 1.141 273 D CA 0.330 54.255 54.000 -0.126 0.000 0.875 273 D CB 0.915 41.652 40.800 -0.106 0.000 1.192 273 D HN 0.326 nan 8.370 nan 0.000 0.450 274 K N 0.740 121.092 120.400 -0.081 0.000 2.362 274 K HA -0.094 4.237 4.320 0.020 0.000 0.200 274 K C 1.857 178.420 176.600 -0.061 0.000 1.046 274 K CA 0.960 57.207 56.287 -0.067 0.000 0.952 274 K CB 0.070 32.544 32.500 -0.044 0.000 0.753 274 K HN 0.470 nan 8.250 nan 0.000 0.466 275 S N 0.164 115.831 115.700 -0.055 0.000 2.423 275 S HA -0.086 4.396 4.470 0.020 0.000 0.231 275 S C 1.624 176.223 174.600 -0.002 0.000 1.014 275 S CA 0.675 58.865 58.200 -0.017 0.000 0.965 275 S CB -0.226 62.979 63.200 0.008 0.000 0.785 275 S HN 0.085 nan 8.310 nan 0.000 0.495 276 I N 2.942 123.460 120.570 -0.085 0.000 3.001 276 I HA -0.030 4.152 4.170 0.020 0.000 0.268 276 I C 1.346 177.455 176.117 -0.013 0.000 1.267 276 I CA 0.433 61.680 61.300 -0.089 0.000 1.472 276 I CB -1.419 36.362 38.000 -0.366 0.000 1.089 276 I HN 0.195 nan 8.210 nan 0.000 0.468 277 D N 1.004 121.384 120.400 -0.034 0.000 2.144 277 D HA -0.135 4.517 4.640 0.020 0.000 0.200 277 D C 1.382 177.668 176.300 -0.023 0.000 0.978 277 D CA 0.682 54.654 54.000 -0.045 0.000 0.833 277 D CB -0.054 40.706 40.800 -0.066 0.000 0.961 277 D HN 0.299 nan 8.370 nan 0.000 0.470 278 K N 0.218 120.634 120.400 0.027 0.000 2.527 278 K HA -0.089 4.243 4.320 0.020 0.000 0.278 278 K C -0.644 176.046 176.600 0.150 0.000 0.981 278 K CA -0.092 56.210 56.287 0.025 0.000 1.009 278 K CB 0.456 32.901 32.500 -0.090 0.000 0.895 278 K HN -0.073 nan 8.250 nan 0.000 0.493 279 W N 5.578 126.858 121.300 -0.033 0.000 2.329 279 W HA 0.305 4.977 4.660 0.021 0.000 0.312 279 W C -1.186 175.267 176.519 -0.111 0.000 1.054 279 W CA -1.255 56.083 57.345 -0.011 0.000 1.245 279 W CB 0.169 29.628 29.460 -0.002 0.000 1.255 279 W HN 0.431 nan 8.180 nan 0.000 0.436 280 F N 4.930 124.964 119.950 0.141 0.000 2.379 280 F HA 0.463 5.001 4.527 0.018 0.000 0.332 280 F C 0.056 175.746 175.800 -0.184 0.000 1.096 280 F CA -0.071 57.969 58.000 0.067 0.000 1.105 280 F CB 0.615 39.646 39.000 0.052 0.000 1.189 280 F HN 0.006 nan 8.300 nan 0.000 0.515 281 F N 0.000 120.016 119.950 0.110 0.000 2.286 281 F HA 0.000 4.538 4.527 0.019 0.000 0.279 281 F CA 0.000 58.002 58.000 0.003 0.000 1.383 281 F CB 0.000 38.899 39.000 -0.168 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574