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 2e0w_1_B DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GMVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF MLIRSKNGNT TAIDFREMAP AKATXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXLASGTP GTVAGFSLAL DKYGTMPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEMIAENG PDEFYKGTIA EQIAQEMQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SMPPPSSGGI HIVQILNILE NFDMKKYGFG SADAMQIMAE DATA SEQUENCE AEKYAYADRS EYLXXXXXVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYES NQATHYSVVD KDGNAVAVTY TLNTTFGTGI VAGESGILLN DATA SEQUENCE NQMXXXXXXX XXXXXXXXXX XXXXXXXXXX RPLSSMSPTI VVKDGKTWLV DATA SEQUENCE TGSPGGSRII TTVLQMVVNS IDYGLNVAEA TNAPRFHHQW LPDELRVEKG DATA SEQUENCE FSPDTLKLLE AKGQKVALKE AMGSTQSIMV GPDGELYGAS DPRSVDDLTA DATA SEQUENCE GY 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.563 177.584 -0.035 0.000 1.274 29 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 29 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 30 P HA 0.479 nan 4.420 nan 0.000 0.268 30 P C -2.657 174.645 177.300 0.004 0.000 1.205 30 P CA -0.571 62.527 63.100 -0.004 0.000 0.771 30 P CB -0.340 31.365 31.700 0.009 0.000 0.858 31 P HA 0.140 nan 4.420 nan 0.000 0.271 31 P C -0.257 177.045 177.300 0.002 0.000 1.218 31 P CA -0.194 62.906 63.100 -0.000 0.000 0.780 31 P CB 0.506 32.211 31.700 0.008 0.000 0.901 32 V N 1.409 121.309 119.914 -0.022 0.000 2.975 32 V HA 0.605 4.729 4.120 0.006 0.000 0.318 32 V C -0.189 175.834 176.094 -0.118 0.000 1.077 32 V CA -0.294 61.976 62.300 -0.050 0.000 1.000 32 V CB 1.956 33.735 31.823 -0.073 0.000 1.066 32 V HN 0.677 nan 8.190 nan 0.000 0.452 33 S N 1.835 117.428 115.700 -0.178 0.000 2.614 33 S HA 0.495 4.969 4.470 0.006 0.000 0.288 33 S C -0.372 174.034 174.600 -0.323 0.000 1.137 33 S CA -0.487 57.604 58.200 -0.181 0.000 0.992 33 S CB 1.036 64.207 63.200 -0.048 0.000 1.026 33 S HN 0.570 nan 8.310 nan 0.000 0.486 34 Y N 3.382 123.591 120.300 -0.150 0.000 2.448 34 Y HA 0.433 4.987 4.550 0.007 0.000 0.289 34 Y C 1.544 177.231 175.900 -0.356 0.000 1.114 34 Y CA 0.620 58.420 58.100 -0.501 0.000 1.235 34 Y CB 0.457 38.380 38.460 -0.894 0.000 1.045 34 Y HN 1.000 nan 8.280 nan 0.000 0.554 35 G N 0.266 109.080 108.800 0.024 0.000 2.801 35 G HA2 0.265 4.229 3.960 0.006 0.000 0.648 35 G HA3 0.265 4.229 3.960 0.006 0.000 0.648 35 G C -1.410 173.588 174.900 0.162 0.000 1.415 35 G CA -0.716 44.450 45.100 0.109 0.000 0.887 35 G HN 0.377 nan 8.290 nan 0.000 0.627 36 V N -0.276 119.727 119.914 0.149 0.000 3.074 36 V HA 0.893 5.017 4.120 0.006 0.000 0.314 36 V C 1.429 177.635 176.094 0.187 0.000 1.117 36 V CA 0.095 62.483 62.300 0.147 0.000 1.014 36 V CB 1.959 33.845 31.823 0.104 0.000 1.057 36 V HN 1.038 nan 8.190 nan 0.000 0.438 37 E N 0.920 121.211 120.200 0.151 0.000 2.273 37 E HA -0.199 4.155 4.350 0.006 0.000 0.198 37 E C 1.489 178.211 176.600 0.204 0.000 1.002 37 E CA 1.964 58.455 56.400 0.151 0.000 0.828 37 E CB -0.066 29.674 29.700 0.067 0.000 0.747 37 E HN 0.874 nan 8.360 nan 0.000 0.491 38 E N 0.551 120.832 120.200 0.134 0.000 2.481 38 E HA 0.041 4.395 4.350 0.006 0.000 0.195 38 E C -0.319 176.307 176.600 0.045 0.000 1.047 38 E CA 0.274 56.726 56.400 0.085 0.000 0.867 38 E CB 0.095 29.827 29.700 0.054 0.000 0.858 38 E HN 0.269 nan 8.360 nan 0.000 0.513 39 D N -0.717 119.701 120.400 0.030 0.000 2.339 39 D HA 0.007 4.651 4.640 0.006 0.000 0.245 39 D C 1.241 177.322 176.300 -0.364 0.000 1.115 39 D CA -0.138 53.788 54.000 -0.123 0.000 0.917 39 D CB 1.704 42.446 40.800 -0.097 0.000 1.192 39 D HN -0.209 nan 8.370 nan 0.000 0.428 40 V N 0.531 120.230 119.914 -0.358 0.000 2.407 40 V HA -0.068 4.056 4.120 0.006 0.000 0.245 40 V C 0.571 176.141 176.094 -0.873 0.000 1.041 40 V CA 1.097 63.047 62.300 -0.583 0.000 1.040 40 V CB -0.312 31.146 31.823 -0.608 0.000 0.671 40 V HN 0.352 nan 8.190 nan 0.000 0.455 41 F N -0.192 119.569 119.950 -0.315 0.000 2.388 41 F HA 0.508 5.039 4.527 0.006 0.000 0.358 41 F C 0.116 175.762 175.800 -0.255 0.000 1.122 41 F CA -0.753 57.105 58.000 -0.236 0.000 1.056 41 F CB 0.359 39.290 39.000 -0.115 0.000 1.155 41 F HN 0.088 nan 8.300 nan 0.000 0.461 42 H N 3.137 122.302 119.070 0.158 0.000 2.552 42 H HA 0.348 4.908 4.556 0.007 0.000 0.311 42 H C -2.250 173.160 175.328 0.136 0.000 1.071 42 H CA -1.923 54.199 56.048 0.123 0.000 1.307 42 H CB 0.669 30.478 29.762 0.078 0.000 1.416 42 H HN 0.349 nan 8.280 nan 0.000 0.464 43 P HA -0.021 nan 4.420 nan 0.000 0.271 43 P C -0.336 177.076 177.300 0.188 0.000 1.218 43 P CA -0.377 62.853 63.100 0.216 0.000 0.780 43 P CB 0.723 32.595 31.700 0.287 0.000 0.901 44 V N 4.206 124.199 119.914 0.131 0.000 2.655 44 V HA 0.064 4.187 4.120 0.006 0.000 0.300 44 V C 1.001 177.118 176.094 0.040 0.000 1.044 44 V CA 0.383 62.730 62.300 0.079 0.000 1.095 44 V CB -0.274 31.584 31.823 0.058 0.000 0.952 44 V HN 0.476 nan 8.190 nan 0.000 0.485 45 R N 2.676 123.169 120.500 -0.011 0.000 2.562 45 R HA 0.844 5.188 4.340 0.006 0.000 0.298 45 R C -0.601 175.628 176.300 -0.119 0.000 0.961 45 R CA -0.370 55.662 56.100 -0.114 0.000 0.881 45 R CB 2.065 32.300 30.300 -0.108 0.000 1.159 45 R HN 0.871 nan 8.270 nan 0.000 0.450 46 A N 1.575 124.282 122.820 -0.188 0.000 2.612 46 A HA 0.377 4.701 4.320 0.006 0.000 0.293 46 A C -0.580 176.872 177.584 -0.219 0.000 1.075 46 A CA -0.781 51.160 52.037 -0.161 0.000 0.680 46 A CB 1.692 20.634 19.000 -0.096 0.000 1.279 46 A HN 0.761 nan 8.150 nan 0.000 0.411 47 K N -0.268 119.999 120.400 -0.222 0.000 2.350 47 K HA 0.082 4.406 4.320 0.006 0.000 0.196 47 K C 1.534 177.983 176.600 -0.251 0.000 1.084 47 K CA 0.770 56.924 56.287 -0.221 0.000 0.967 47 K CB 0.404 32.792 32.500 -0.187 0.000 0.950 47 K HN 0.737 nan 8.250 nan 0.000 0.512 48 Q N -0.138 119.427 119.800 -0.392 0.000 2.252 48 Q HA 0.139 4.483 4.340 0.006 0.000 0.195 48 Q C 0.826 176.618 176.000 -0.347 0.000 0.974 48 Q CA 0.522 56.011 55.803 -0.523 0.000 0.846 48 Q CB 0.602 28.694 28.738 -1.076 0.000 0.943 48 Q HN 0.149 nan 8.270 nan 0.000 0.516 49 G N 0.043 108.674 108.800 -0.282 0.000 2.694 49 G HA2 0.687 4.650 3.960 0.006 0.000 0.290 49 G HA3 0.687 4.650 3.960 0.006 0.000 0.290 49 G C -1.741 173.215 174.900 0.094 0.000 1.386 49 G CA -0.515 44.633 45.100 0.080 0.000 0.872 49 G HN 0.049 nan 8.290 nan 0.000 0.475 50 M N 0.533 120.184 119.600 0.085 0.000 2.365 50 M HA 0.572 5.055 4.480 0.006 0.000 0.288 50 M C -1.952 174.381 176.300 0.054 0.000 1.152 50 M CA -0.580 54.756 55.300 0.061 0.000 0.948 50 M CB 2.334 34.950 32.600 0.027 0.000 1.729 50 M HN 0.403 nan 8.290 nan 0.000 0.487 51 V N 2.951 122.890 119.914 0.042 0.000 2.588 51 V HA 0.924 5.047 4.120 0.006 0.000 0.304 51 V C -0.659 175.453 176.094 0.030 0.000 1.042 51 V CA -0.686 61.632 62.300 0.030 0.000 0.877 51 V CB 1.748 33.566 31.823 -0.009 0.000 0.996 51 V HN 0.905 nan 8.190 nan 0.000 0.425 52 A N 3.445 126.296 122.820 0.051 0.000 2.318 52 A HA 0.961 5.285 4.320 0.006 0.000 0.317 52 A C -0.151 177.474 177.584 0.068 0.000 1.159 52 A CA -0.089 51.982 52.037 0.057 0.000 0.799 52 A CB 1.544 20.590 19.000 0.077 0.000 1.194 52 A HN 1.279 nan 8.150 nan 0.000 0.479 53 S N 0.930 116.650 115.700 0.032 0.000 2.656 53 S HA 0.401 4.875 4.470 0.006 0.000 0.273 53 S C 0.318 174.909 174.600 -0.015 0.000 1.168 53 S CA 0.203 58.415 58.200 0.019 0.000 0.817 53 S CB 0.976 64.130 63.200 -0.078 0.000 1.146 53 S HN 1.441 nan 8.310 nan 0.000 0.475 54 V N 0.639 120.517 119.914 -0.060 0.000 3.078 54 V HA 0.130 4.253 4.120 0.006 0.000 0.265 54 V C 0.115 176.134 176.094 -0.125 0.000 1.122 54 V CA 2.339 64.561 62.300 -0.129 0.000 1.141 54 V CB -0.979 30.652 31.823 -0.320 0.000 0.735 54 V HN 0.904 nan 8.190 nan 0.000 0.498 55 D N -2.142 118.195 120.400 -0.106 0.000 2.855 55 D HA 0.553 5.197 4.640 0.006 0.000 0.241 55 D C 0.787 177.056 176.300 -0.052 0.000 1.277 55 D CA 0.313 54.274 54.000 -0.065 0.000 0.918 55 D CB 1.818 42.576 40.800 -0.070 0.000 1.462 55 D HN 0.062 nan 8.370 nan 0.000 0.559 56 A N 2.727 125.535 122.820 -0.020 0.000 1.896 56 A HA -0.272 4.052 4.320 0.006 0.000 0.220 56 A C 1.951 179.511 177.584 -0.040 0.000 1.206 56 A CA 2.587 54.614 52.037 -0.017 0.000 0.647 56 A CB -1.091 17.913 19.000 0.008 0.000 0.828 56 A HN 0.656 nan 8.150 nan 0.000 0.455 57 T N -0.098 114.423 114.554 -0.054 0.000 2.737 57 T HA 0.058 4.412 4.350 0.006 0.000 0.265 57 T C 2.255 176.890 174.700 -0.109 0.000 1.038 57 T CA 1.676 63.727 62.100 -0.081 0.000 1.144 57 T CB -0.552 68.245 68.868 -0.118 0.000 0.866 57 T HN 0.676 nan 8.240 nan 0.000 0.434 58 A N 1.381 124.123 122.820 -0.130 0.000 1.883 58 A HA -0.168 4.155 4.320 0.006 0.000 0.217 58 A C 2.558 180.046 177.584 -0.160 0.000 1.186 58 A CA 2.249 54.191 52.037 -0.158 0.000 0.624 58 A CB -1.402 17.491 19.000 -0.179 0.000 0.822 58 A HN 0.463 nan 8.150 nan 0.000 0.444 59 T N -0.535 113.943 114.554 -0.126 0.000 2.684 59 T HA -0.205 4.148 4.350 0.006 0.000 0.267 59 T C 2.108 176.758 174.700 -0.083 0.000 1.036 59 T CA 1.970 64.011 62.100 -0.098 0.000 1.148 59 T CB -0.264 68.570 68.868 -0.057 0.000 0.863 59 T HN 0.565 nan 8.240 nan 0.000 0.436 60 Q N 0.120 119.877 119.800 -0.072 0.000 2.170 60 Q HA -0.049 4.295 4.340 0.006 0.000 0.203 60 Q C 2.326 178.275 176.000 -0.084 0.000 0.976 60 Q CA 0.903 56.666 55.803 -0.066 0.000 0.858 60 Q CB -0.391 28.316 28.738 -0.053 0.000 0.907 60 Q HN 0.329 nan 8.270 nan 0.000 0.433 61 V N -0.566 119.290 119.914 -0.097 0.000 2.295 61 V HA -0.222 3.902 4.120 0.006 0.000 0.246 61 V C 2.049 178.076 176.094 -0.112 0.000 1.049 61 V CA 1.978 64.218 62.300 -0.101 0.000 1.024 61 V CB -1.097 30.661 31.823 -0.107 0.000 0.648 61 V HN 0.572 nan 8.190 nan 0.000 0.447 62 G N -0.396 108.329 108.800 -0.125 0.000 2.421 62 G HA2 -0.197 3.767 3.960 0.006 0.000 0.216 62 G HA3 -0.197 3.767 3.960 0.006 0.000 0.216 62 G C 1.688 176.532 174.900 -0.094 0.000 1.171 62 G CA 1.182 46.213 45.100 -0.116 0.000 0.775 62 G HN 0.365 nan 8.290 nan 0.000 0.543 63 V N 1.554 121.414 119.914 -0.090 0.000 2.287 63 V HA -0.182 3.942 4.120 0.006 0.000 0.248 63 V C 2.546 178.511 176.094 -0.215 0.000 1.053 63 V CA 2.236 64.470 62.300 -0.110 0.000 1.027 63 V CB -0.465 31.316 31.823 -0.070 0.000 0.646 63 V HN 0.270 nan 8.190 nan 0.000 0.447 64 D N -0.281 120.015 120.400 -0.173 0.000 2.218 64 D HA -0.114 4.530 4.640 0.006 0.000 0.204 64 D C 2.026 178.225 176.300 -0.169 0.000 0.976 64 D CA 0.954 54.845 54.000 -0.181 0.000 0.853 64 D CB -0.105 40.621 40.800 -0.122 0.000 0.939 64 D HN 0.285 nan 8.370 nan 0.000 0.481 65 I N 0.521 121.009 120.570 -0.136 0.000 2.286 65 I HA -0.151 4.023 4.170 0.006 0.000 0.245 65 I C 2.446 178.501 176.117 -0.104 0.000 1.104 65 I CA 0.606 61.843 61.300 -0.105 0.000 1.397 65 I CB -0.841 37.108 38.000 -0.085 0.000 1.072 65 I HN 0.054 nan 8.210 nan 0.000 0.417 66 L N 0.432 121.587 121.223 -0.113 0.000 2.012 66 L HA -0.256 4.088 4.340 0.006 0.000 0.210 66 L C 2.565 179.313 176.870 -0.204 0.000 1.073 66 L CA 1.553 56.346 54.840 -0.078 0.000 0.748 66 L CB -0.735 41.337 42.059 0.023 0.000 0.891 66 L HN 0.195 nan 8.230 nan 0.000 0.431 67 K N 0.150 120.244 120.400 -0.511 0.000 2.063 67 K HA -0.240 4.084 4.320 0.006 0.000 0.208 67 K C 1.808 178.287 176.600 -0.202 0.000 1.048 67 K CA 1.547 57.490 56.287 -0.572 0.000 0.928 67 K CB -0.159 32.004 32.500 -0.561 0.000 0.713 67 K HN 0.267 nan 8.250 nan 0.000 0.442 68 E N -0.569 119.541 120.200 -0.149 0.000 2.526 68 E HA -0.048 4.306 4.350 0.006 0.000 0.198 68 E C 0.559 177.133 176.600 -0.043 0.000 1.091 68 E CA 0.347 56.699 56.400 -0.080 0.000 0.880 68 E CB 0.057 29.711 29.700 -0.076 0.000 0.873 68 E HN 0.500 nan 8.360 nan 0.000 0.527 69 G N -0.430 108.354 108.800 -0.027 0.000 2.176 69 G HA2 -0.249 3.714 3.960 0.006 0.000 0.253 69 G HA3 -0.249 3.714 3.960 0.006 0.000 0.253 69 G C 0.503 175.409 174.900 0.010 0.000 0.979 69 G CA -0.157 44.949 45.100 0.011 0.000 0.641 69 G HN 0.529 nan 8.290 nan 0.000 0.530 70 G N 0.068 108.864 108.800 -0.006 0.000 2.651 70 G HA2 0.541 4.505 3.960 0.006 0.000 0.260 70 G HA3 0.541 4.505 3.960 0.006 0.000 0.260 70 G C 0.285 175.195 174.900 0.017 0.000 1.216 70 G CA 0.434 45.532 45.100 -0.002 0.000 0.913 70 G HN 1.085 nan 8.290 nan 0.000 0.535 71 N N -1.689 117.022 118.700 0.018 0.000 2.563 71 N HA 0.497 5.241 4.740 0.006 0.000 0.288 71 N C 1.230 176.755 175.510 0.025 0.000 1.246 71 N CA -0.030 53.037 53.050 0.029 0.000 0.946 71 N CB 1.034 39.541 38.487 0.034 0.000 1.213 71 N HN 0.476 nan 8.380 nan 0.000 0.578 72 A N -0.140 122.698 122.820 0.029 0.000 1.948 72 A HA -0.112 4.212 4.320 0.006 0.000 0.220 72 A C 1.969 179.567 177.584 0.023 0.000 1.177 72 A CA 2.076 54.129 52.037 0.027 0.000 0.636 72 A CB -1.163 17.851 19.000 0.024 0.000 0.815 72 A HN 0.453 nan 8.150 nan 0.000 0.449 73 V N 0.486 120.418 119.914 0.029 0.000 2.307 73 V HA -0.232 3.892 4.120 0.006 0.000 0.245 73 V C 2.209 178.309 176.094 0.011 0.000 1.045 73 V CA 2.113 64.435 62.300 0.038 0.000 1.024 73 V CB -0.866 31.009 31.823 0.086 0.000 0.651 73 V HN 0.510 nan 8.190 nan 0.000 0.449 74 D N 0.860 121.264 120.400 0.007 0.000 2.137 74 D HA -0.234 4.410 4.640 0.006 0.000 0.189 74 D C 2.246 178.517 176.300 -0.048 0.000 0.998 74 D CA 2.082 56.070 54.000 -0.020 0.000 0.839 74 D CB -0.555 40.235 40.800 -0.016 0.000 0.962 74 D HN 0.433 nan 8.370 nan 0.000 0.446 75 A N 1.317 124.115 122.820 -0.037 0.000 1.865 75 A HA -0.138 4.186 4.320 0.006 0.000 0.217 75 A C 2.393 179.929 177.584 -0.080 0.000 1.191 75 A CA 3.053 55.056 52.037 -0.057 0.000 0.623 75 A CB -1.047 17.935 19.000 -0.030 0.000 0.826 75 A HN 0.275 nan 8.150 nan 0.000 0.444 76 A N -0.639 122.167 122.820 -0.022 0.000 1.884 76 A HA -0.124 4.200 4.320 0.006 0.000 0.219 76 A C 2.251 179.749 177.584 -0.142 0.000 1.197 76 A CA 2.262 54.333 52.037 0.056 0.000 0.637 76 A CB -1.193 17.871 19.000 0.106 0.000 0.827 76 A HN 0.551 nan 8.150 nan 0.000 0.450 77 V N -0.313 119.456 119.914 -0.242 0.000 2.407 77 V HA -0.219 3.905 4.120 0.006 0.000 0.248 77 V C 3.000 178.900 176.094 -0.324 0.000 1.055 77 V CA 1.865 63.861 62.300 -0.506 0.000 1.049 77 V CB -1.265 30.405 31.823 -0.255 0.000 0.662 77 V HN 0.646 nan 8.190 nan 0.000 0.455 78 A N -0.220 122.490 122.820 -0.183 0.000 1.930 78 A HA -0.128 4.196 4.320 0.006 0.000 0.217 78 A C 2.385 179.863 177.584 -0.177 0.000 1.175 78 A CA 1.937 53.900 52.037 -0.125 0.000 0.627 78 A CB -0.541 18.392 19.000 -0.112 0.000 0.815 78 A HN 0.344 nan 8.150 nan 0.000 0.443 79 V N -0.138 119.588 119.914 -0.313 0.000 2.307 79 V HA -0.143 3.981 4.120 0.006 0.000 0.245 79 V C 2.862 178.650 176.094 -0.510 0.000 1.045 79 V CA 1.860 63.868 62.300 -0.485 0.000 1.024 79 V CB -1.502 29.841 31.823 -0.800 0.000 0.651 79 V HN 0.587 nan 8.190 nan 0.000 0.449 80 G N -1.519 106.939 108.800 -0.571 0.000 2.469 80 G HA2 -0.310 3.654 3.960 0.006 0.000 0.220 80 G HA3 -0.310 3.654 3.960 0.006 0.000 0.220 80 G C 1.506 176.354 174.900 -0.087 0.000 1.136 80 G CA 1.149 46.049 45.100 -0.333 0.000 0.759 80 G HN 0.542 nan 8.290 nan 0.000 0.562 81 Y N 0.854 121.049 120.300 -0.175 0.000 2.314 81 Y HA 0.164 4.717 4.550 0.006 0.000 0.293 81 Y C 3.069 178.975 175.900 0.010 0.000 1.129 81 Y CA 0.775 58.873 58.100 -0.003 0.000 1.201 81 Y CB 0.027 38.461 38.460 -0.042 0.000 0.999 81 Y HN 0.271 nan 8.280 nan 0.000 0.541 82 A N -0.200 122.660 122.820 0.066 0.000 1.897 82 A HA -0.116 4.208 4.320 0.006 0.000 0.215 82 A C 2.102 179.681 177.584 -0.009 0.000 1.181 82 A CA 1.214 53.248 52.037 -0.005 0.000 0.620 82 A CB -0.947 18.000 19.000 -0.088 0.000 0.821 82 A HN 0.459 nan 8.150 nan 0.000 0.443 83 L N -0.652 120.580 121.223 0.014 0.000 2.201 83 L HA -0.162 4.182 4.340 0.006 0.000 0.212 83 L C 2.968 179.938 176.870 0.167 0.000 1.105 83 L CA 0.786 55.685 54.840 0.099 0.000 0.775 83 L CB -0.423 41.736 42.059 0.167 0.000 0.913 83 L HN 0.438 nan 8.230 nan 0.000 0.440 84 A N -0.532 122.398 122.820 0.183 0.000 2.019 84 A HA -0.115 4.209 4.320 0.006 0.000 0.219 84 A C 2.184 179.870 177.584 0.171 0.000 1.164 84 A CA 1.760 53.894 52.037 0.162 0.000 0.644 84 A CB -0.427 18.673 19.000 0.166 0.000 0.805 84 A HN 0.257 nan 8.150 nan 0.000 0.449 85 V N -0.812 119.186 119.914 0.141 0.000 2.581 85 V HA -0.079 4.045 4.120 0.006 0.000 0.240 85 V C 2.654 178.823 176.094 0.124 0.000 1.054 85 V CA 1.971 64.358 62.300 0.146 0.000 1.076 85 V CB -0.790 31.080 31.823 0.078 0.000 0.748 85 V HN 0.728 nan 8.190 nan 0.000 0.474 86 T N -2.812 111.684 114.554 -0.096 0.000 3.057 86 T HA 0.012 4.366 4.350 0.006 0.000 0.254 86 T C 0.952 175.734 174.700 0.137 0.000 1.094 86 T CA 0.707 62.623 62.100 -0.305 0.000 1.088 86 T CB -0.242 68.248 68.868 -0.631 0.000 0.934 86 T HN 0.490 nan 8.240 nan 0.000 0.497 87 H N 2.323 121.423 119.070 0.052 0.000 2.355 87 H HA 0.391 4.951 4.556 0.006 0.000 0.232 87 H C -2.164 173.187 175.328 0.039 0.000 1.422 87 H CA -2.209 53.874 56.048 0.058 0.000 1.261 87 H CB 1.148 30.919 29.762 0.016 0.000 1.595 87 H HN 0.048 nan 8.280 nan 0.000 0.529 88 P HA -0.120 nan 4.420 nan 0.000 0.239 88 P C 0.788 177.906 177.300 -0.304 0.000 1.184 88 P CA 0.661 63.792 63.100 0.051 0.000 0.760 88 P CB 0.476 32.379 31.700 0.339 0.000 0.884 89 Q N -0.187 119.143 119.800 -0.783 0.000 2.167 89 Q HA 0.002 4.346 4.340 0.006 0.000 0.202 89 Q C 1.956 177.534 176.000 -0.703 0.000 0.970 89 Q CA 2.162 57.222 55.803 -1.239 0.000 0.855 89 Q CB -0.379 27.648 28.738 -1.186 0.000 0.911 89 Q HN 0.313 nan 8.270 nan 0.000 0.438 90 A N -0.827 121.728 122.820 -0.442 0.000 1.704 90 A HA 0.385 4.709 4.320 0.006 0.000 0.205 90 A C 1.098 178.528 177.584 -0.257 0.000 1.837 90 A CA 0.183 52.089 52.037 -0.219 0.000 1.364 90 A CB -0.505 18.485 19.000 -0.018 0.000 1.377 90 A HN 0.269 nan 8.150 nan 0.000 0.390 91 G N 1.113 109.882 108.800 -0.052 0.000 2.432 91 G HA2 0.421 4.385 3.960 0.006 0.000 0.239 91 G HA3 0.421 4.385 3.960 0.006 0.000 0.239 91 G C -0.352 174.428 174.900 -0.200 0.000 1.291 91 G CA 0.668 45.686 45.100 -0.136 0.000 0.863 91 G HN 1.143 nan 8.290 nan 0.000 0.560 92 N N -0.578 117.964 118.700 -0.263 0.000 3.127 92 N HA 0.306 5.049 4.740 0.006 0.000 0.239 92 N C -0.205 175.291 175.510 -0.023 0.000 1.407 92 N CA -0.939 52.028 53.050 -0.138 0.000 0.891 92 N CB 0.941 39.273 38.487 -0.258 0.000 1.447 92 N HN 0.224 nan 8.380 nan 0.000 0.507 93 L N -1.035 120.192 121.223 0.007 0.000 2.781 93 L HA 0.482 4.825 4.340 0.006 0.000 0.245 93 L C 1.430 178.292 176.870 -0.013 0.000 1.118 93 L CA 0.189 55.006 54.840 -0.039 0.000 0.918 93 L CB 0.585 42.685 42.059 0.068 0.000 1.246 93 L HN 0.894 nan 8.230 nan 0.000 0.526 94 G N 0.045 108.874 108.800 0.048 0.000 3.371 94 G HA2 0.438 4.401 3.960 0.006 0.000 0.248 94 G HA3 0.438 4.401 3.960 0.006 0.000 0.248 94 G C 0.407 175.308 174.900 0.001 0.000 1.161 94 G CA 0.521 45.671 45.100 0.083 0.000 0.796 94 G HN 0.331 nan 8.290 nan 0.000 0.539 95 G N -1.099 107.665 108.800 -0.060 0.000 3.252 95 G HA2 0.726 4.690 3.960 0.006 0.000 0.181 95 G HA3 0.726 4.690 3.960 0.006 0.000 0.181 95 G C -0.241 174.618 174.900 -0.068 0.000 1.187 95 G CA -0.123 44.928 45.100 -0.082 0.000 0.886 95 G HN 0.668 nan 8.290 nan 0.000 0.615 96 G N -2.921 105.834 108.800 -0.075 0.000 2.682 96 G HA2 0.792 4.756 3.960 0.006 0.000 0.303 96 G HA3 0.792 4.756 3.960 0.006 0.000 0.303 96 G C -0.413 174.339 174.900 -0.246 0.000 1.341 96 G CA 0.289 45.358 45.100 -0.052 0.000 0.784 96 G HN 1.939 nan 8.290 nan 0.000 0.497 97 G N -1.936 106.371 108.800 -0.822 0.000 2.344 97 G HA2 0.526 4.489 3.960 0.006 0.000 0.282 97 G HA3 0.526 4.489 3.960 0.006 0.000 0.282 97 G C -2.114 171.680 174.900 -1.843 0.000 1.281 97 G CA -0.632 43.737 45.100 -1.218 0.000 0.877 97 G HN 0.813 nan 8.290 nan 0.000 0.494 98 F N 0.225 119.660 119.950 -0.859 0.000 2.551 98 F HA 0.855 5.386 4.527 0.006 0.000 0.316 98 F C 0.352 176.099 175.800 -0.089 0.000 1.089 98 F CA -1.075 56.634 58.000 -0.484 0.000 0.915 98 F CB 2.388 41.253 39.000 -0.225 0.000 1.186 98 F HN 0.522 nan 8.300 nan 0.000 0.456 99 M N 3.882 123.680 119.600 0.329 0.000 2.393 99 M HA 0.685 5.169 4.480 0.006 0.000 0.299 99 M C -2.229 174.147 176.300 0.127 0.000 1.103 99 M CA -0.924 54.535 55.300 0.266 0.000 0.910 99 M CB 2.423 35.246 32.600 0.372 0.000 1.659 99 M HN 0.652 nan 8.290 nan 0.000 0.445 100 L N 5.362 126.619 121.223 0.057 0.000 2.365 100 L HA 0.727 5.071 4.340 0.006 0.000 0.273 100 L C -1.774 175.069 176.870 -0.044 0.000 1.000 100 L CA -0.232 54.606 54.840 -0.003 0.000 0.819 100 L CB 2.040 44.104 42.059 0.007 0.000 1.284 100 L HN 0.735 nan 8.230 nan 0.000 0.418 101 I N 4.425 124.924 120.570 -0.118 0.000 2.499 101 I HA 0.525 4.698 4.170 0.006 0.000 0.288 101 I C -0.599 175.394 176.117 -0.208 0.000 1.048 101 I CA -0.561 60.635 61.300 -0.173 0.000 1.062 101 I CB 1.904 39.726 38.000 -0.297 0.000 1.238 101 I HN 0.517 nan 8.210 nan 0.000 0.426 102 R N 4.118 124.530 120.500 -0.147 0.000 2.439 102 R HA 0.575 4.919 4.340 0.006 0.000 0.310 102 R C -0.803 175.436 176.300 -0.102 0.000 0.955 102 R CA -0.312 55.700 56.100 -0.146 0.000 0.853 102 R CB 1.653 31.888 30.300 -0.108 0.000 1.171 102 R HN 0.687 nan 8.270 nan 0.000 0.449 103 S N 2.317 117.949 115.700 -0.113 0.000 2.614 103 S HA 0.053 4.527 4.470 0.006 0.000 0.265 103 S C 1.109 175.693 174.600 -0.026 0.000 1.303 103 S CA -0.589 57.575 58.200 -0.061 0.000 1.000 103 S CB 1.564 64.733 63.200 -0.052 0.000 0.935 103 S HN 0.679 nan 8.310 nan 0.000 0.551 104 K N 2.234 122.632 120.400 -0.004 0.000 2.034 104 K HA -0.246 4.078 4.320 0.006 0.000 0.214 104 K C 1.549 178.153 176.600 0.007 0.000 1.051 104 K CA 2.275 58.567 56.287 0.008 0.000 0.931 104 K CB -0.445 32.063 32.500 0.013 0.000 0.715 104 K HN 0.791 nan 8.250 nan 0.000 0.446 105 N N -1.768 116.934 118.700 0.003 0.000 2.521 105 N HA 0.014 4.758 4.740 0.006 0.000 0.188 105 N C 0.895 176.402 175.510 -0.003 0.000 1.146 105 N CA 0.564 53.616 53.050 0.004 0.000 0.893 105 N CB 0.609 39.101 38.487 0.008 0.000 0.975 105 N HN 0.396 nan 8.380 nan 0.000 0.451 106 G N 0.301 109.090 108.800 -0.019 0.000 2.211 106 G HA2 -0.281 3.683 3.960 0.006 0.000 0.201 106 G HA3 -0.281 3.683 3.960 0.006 0.000 0.201 106 G C -0.442 174.407 174.900 -0.086 0.000 0.997 106 G CA -0.360 44.719 45.100 -0.035 0.000 0.652 106 G HN 0.497 nan 8.290 nan 0.000 0.500 107 N N 1.620 120.273 118.700 -0.079 0.000 2.414 107 N HA 0.269 5.013 4.740 0.006 0.000 0.268 107 N C -0.602 174.789 175.510 -0.198 0.000 1.286 107 N CA 1.241 54.227 53.050 -0.107 0.000 0.896 107 N CB 0.210 38.660 38.487 -0.061 0.000 1.093 107 N HN 0.240 nan 8.380 nan 0.000 0.480 108 T N 2.014 116.415 114.554 -0.255 0.000 2.812 108 T HA 0.304 4.658 4.350 0.006 0.000 0.282 108 T C -0.202 174.341 174.700 -0.262 0.000 0.990 108 T CA -0.593 61.296 62.100 -0.351 0.000 0.960 108 T CB 1.927 70.388 68.868 -0.678 0.000 0.948 108 T HN 0.362 nan 8.240 nan 0.000 0.438 109 T N 1.144 115.559 114.554 -0.232 0.000 2.883 109 T HA 0.743 5.096 4.350 0.006 0.000 0.301 109 T C -1.627 173.009 174.700 -0.106 0.000 1.158 109 T CA -0.562 61.452 62.100 -0.143 0.000 1.007 109 T CB 1.367 70.173 68.868 -0.103 0.000 1.186 109 T HN 0.812 nan 8.240 nan 0.000 0.499 110 A N 3.561 126.348 122.820 -0.054 0.000 2.319 110 A HA 0.770 5.094 4.320 0.006 0.000 0.310 110 A C -0.595 177.003 177.584 0.024 0.000 1.152 110 A CA -0.669 51.346 52.037 -0.035 0.000 0.783 110 A CB 0.426 19.374 19.000 -0.087 0.000 1.184 110 A HN 0.806 nan 8.150 nan 0.000 0.474 111 I N 2.800 123.430 120.570 0.100 0.000 2.307 111 I HA 0.174 4.348 4.170 0.006 0.000 0.289 111 I C -0.537 175.738 176.117 0.262 0.000 1.021 111 I CA -0.497 60.924 61.300 0.202 0.000 1.224 111 I CB 1.398 39.568 38.000 0.284 0.000 1.376 111 I HN 0.629 nan 8.210 nan 0.000 0.470 112 D N 7.975 128.484 120.400 0.182 0.000 2.365 112 D HA 0.102 4.746 4.640 0.006 0.000 0.237 112 D C -0.154 176.313 176.300 0.278 0.000 1.190 112 D CA -0.337 53.782 54.000 0.198 0.000 0.867 112 D CB 0.483 41.334 40.800 0.085 0.000 1.050 112 D HN 0.412 nan 8.370 nan 0.000 0.491 113 F N 2.030 122.103 119.950 0.205 0.000 2.850 113 F HA 0.460 4.991 4.527 0.006 0.000 0.329 113 F C 0.395 176.279 175.800 0.141 0.000 1.182 113 F CA -1.350 56.745 58.000 0.159 0.000 1.270 113 F CB -0.212 38.806 39.000 0.031 0.000 0.979 113 F HN 0.029 nan 8.300 nan 0.000 0.506 114 R N 2.016 122.532 120.500 0.026 0.000 2.679 114 R HA 0.134 4.477 4.340 0.006 0.000 0.268 114 R C -0.120 176.265 176.300 0.142 0.000 1.044 114 R CA 0.044 56.121 56.100 -0.039 0.000 1.105 114 R CB 0.327 30.671 30.300 0.074 0.000 0.989 114 R HN 0.379 nan 8.270 nan 0.000 0.447 115 E N 2.706 122.930 120.200 0.040 0.000 2.452 115 E HA -0.043 4.311 4.350 0.006 0.000 0.261 115 E C -0.246 176.458 176.600 0.175 0.000 0.987 115 E CA 0.750 57.192 56.400 0.070 0.000 0.926 115 E CB 0.392 30.097 29.700 0.008 0.000 0.934 115 E HN 0.440 nan 8.360 nan 0.000 0.452 116 M N 2.077 121.835 119.600 0.263 0.000 2.404 116 M HA 0.470 4.954 4.480 0.006 0.000 0.338 116 M C -0.476 175.925 176.300 0.170 0.000 1.150 116 M CA -0.700 54.757 55.300 0.262 0.000 1.016 116 M CB 1.291 34.137 32.600 0.411 0.000 1.672 116 M HN 0.652 nan 8.290 nan 0.000 0.448 117 A N 5.028 127.925 122.820 0.128 0.000 2.425 117 A HA 0.556 4.880 4.320 0.006 0.000 0.242 117 A C -2.561 175.083 177.584 0.100 0.000 1.077 117 A CA -1.025 51.071 52.037 0.097 0.000 0.781 117 A CB -0.709 18.339 19.000 0.081 0.000 1.020 117 A HN 0.516 nan 8.150 nan 0.000 0.494 118 P HA 0.355 nan 4.420 nan 0.000 0.274 118 P C 0.312 177.651 177.300 0.065 0.000 1.246 118 P CA 0.164 63.310 63.100 0.076 0.000 0.795 118 P CB 0.805 32.541 31.700 0.060 0.000 1.006 119 A N 0.175 123.031 122.820 0.061 0.000 2.251 119 A HA 0.258 4.582 4.320 0.006 0.000 0.209 119 A C 1.603 179.212 177.584 0.041 0.000 1.187 119 A CA 0.933 53.001 52.037 0.051 0.000 0.823 119 A CB -1.132 17.897 19.000 0.050 0.000 0.846 119 A HN 0.478 nan 8.150 nan 0.000 0.486 120 K N -0.363 120.061 120.400 0.039 0.000 2.455 120 K HA 0.732 5.056 4.320 0.006 0.000 0.206 120 K C 0.330 176.949 176.600 0.032 0.000 1.027 120 K CA 0.494 56.801 56.287 0.033 0.000 1.113 120 K CB -0.405 32.112 32.500 0.029 0.000 0.850 120 K HN 0.771 nan 8.250 nan 0.000 0.503 121 A N 0.013 122.855 122.820 0.037 0.000 2.312 121 A HA 0.837 5.160 4.320 0.006 0.000 0.326 121 A C 0.149 177.754 177.584 0.035 0.000 1.172 121 A CA 0.072 52.132 52.037 0.037 0.000 0.821 121 A CB 1.229 20.255 19.000 0.043 0.000 1.166 121 A HN 0.380 nan 8.150 nan 0.000 0.493 144 A N 1.175 124.004 122.820 0.015 0.000 2.684 144 A HA 0.746 5.069 4.320 0.006 0.000 0.289 144 A C 0.257 177.853 177.584 0.021 0.000 1.139 144 A CA 0.560 52.610 52.037 0.021 0.000 0.793 144 A CB 1.110 20.126 19.000 0.028 0.000 1.334 144 A HN 1.803 nan 8.150 nan 0.000 0.408 145 S N 0.650 116.361 115.700 0.018 0.000 2.691 145 S HA 0.586 5.060 4.470 0.006 0.000 0.241 145 S C 0.958 175.571 174.600 0.021 0.000 1.077 145 S CA 0.555 58.763 58.200 0.013 0.000 0.900 145 S CB 0.209 63.411 63.200 0.002 0.000 0.805 145 S HN 2.482 nan 8.310 nan 0.000 0.529 146 G N 2.058 110.877 108.800 0.031 0.000 2.862 146 G HA2 -0.150 3.814 3.960 0.006 0.000 0.686 146 G HA3 -0.150 3.814 3.960 0.006 0.000 0.686 146 G C -0.421 174.502 174.900 0.038 0.000 1.134 146 G CA -0.575 44.551 45.100 0.044 0.000 0.791 146 G HN 0.278 nan 8.290 nan 0.000 0.592 147 T N 4.823 119.411 114.554 0.057 0.000 2.831 147 T HA 0.381 4.735 4.350 0.006 0.000 0.291 147 T C -1.747 172.885 174.700 -0.113 0.000 0.981 147 T CA 0.345 62.463 62.100 0.031 0.000 1.174 147 T CB 0.714 69.648 68.868 0.111 0.000 0.929 147 T HN 0.525 nan 8.240 nan 0.000 0.532 148 P HA 0.291 nan 4.420 nan 0.000 0.271 148 P C 0.751 177.809 177.300 -0.403 0.000 1.218 148 P CA -0.233 62.797 63.100 -0.117 0.000 0.780 148 P CB 0.650 32.405 31.700 0.092 0.000 0.901 149 G N 0.594 109.201 108.800 -0.322 0.000 3.104 149 G HA2 -0.033 3.931 3.960 0.006 0.000 0.237 149 G HA3 -0.033 3.931 3.960 0.006 0.000 0.237 149 G C 1.122 176.028 174.900 0.010 0.000 1.035 149 G CA 0.167 45.139 45.100 -0.212 0.000 0.844 149 G HN 0.356 nan 8.290 nan 0.000 0.531 150 T N 1.339 115.808 114.554 -0.142 0.000 2.665 150 T HA -0.164 4.190 4.350 0.006 0.000 0.268 150 T C 2.552 176.798 174.700 -0.757 0.000 1.035 150 T CA 1.702 63.526 62.100 -0.461 0.000 1.151 150 T CB -0.194 68.485 68.868 -0.314 0.000 0.862 150 T HN 0.039 nan 8.240 nan 0.000 0.438 151 V N 1.412 121.025 119.914 -0.501 0.000 2.407 151 V HA -0.143 3.981 4.120 0.006 0.000 0.248 151 V C 2.793 178.888 176.094 0.003 0.000 1.055 151 V CA 1.628 63.778 62.300 -0.250 0.000 1.049 151 V CB -1.123 30.444 31.823 -0.426 0.000 0.662 151 V HN 0.533 nan 8.190 nan 0.000 0.455 152 A N 0.530 123.411 122.820 0.102 0.000 1.873 152 A HA -0.049 4.275 4.320 0.006 0.000 0.215 152 A C 2.441 180.030 177.584 0.007 0.000 1.186 152 A CA 1.811 53.920 52.037 0.121 0.000 0.616 152 A CB -1.249 17.835 19.000 0.139 0.000 0.823 152 A HN 0.506 nan 8.150 nan 0.000 0.442 153 G N -1.069 107.638 108.800 -0.156 0.000 2.440 153 G HA2 -0.168 3.796 3.960 0.006 0.000 0.218 153 G HA3 -0.168 3.796 3.960 0.006 0.000 0.218 153 G C 1.313 176.016 174.900 -0.328 0.000 1.154 153 G CA 1.184 46.064 45.100 -0.367 0.000 0.767 153 G HN 0.370 nan 8.290 nan 0.000 0.552 154 F N 1.451 121.179 119.950 -0.371 0.000 2.146 154 F HA 0.056 4.587 4.527 0.006 0.000 0.298 154 F C 3.030 178.809 175.800 -0.035 0.000 1.096 154 F CA 0.900 58.779 58.000 -0.203 0.000 1.275 154 F CB -0.865 38.042 39.000 -0.154 0.000 1.008 154 F HN 0.100 nan 8.300 nan 0.000 0.480 155 S N 0.262 116.077 115.700 0.192 0.000 2.383 155 S HA -0.112 4.362 4.470 0.006 0.000 0.227 155 S C 2.208 176.862 174.600 0.089 0.000 1.026 155 S CA 0.620 58.906 58.200 0.144 0.000 0.981 155 S CB -0.541 62.746 63.200 0.145 0.000 0.818 155 S HN 0.316 nan 8.310 nan 0.000 0.472 156 L N 1.292 122.558 121.223 0.072 0.000 1.989 156 L HA -0.181 4.163 4.340 0.006 0.000 0.211 156 L C 2.498 179.409 176.870 0.068 0.000 1.071 156 L CA 1.744 56.614 54.840 0.051 0.000 0.749 156 L CB -0.610 41.482 42.059 0.056 0.000 0.890 156 L HN 0.337 nan 8.230 nan 0.000 0.431 157 A N -0.537 122.362 122.820 0.131 0.000 1.908 157 A HA -0.255 4.069 4.320 0.006 0.000 0.218 157 A C 2.174 179.858 177.584 0.166 0.000 1.181 157 A CA 2.087 54.255 52.037 0.218 0.000 0.627 157 A CB -0.900 18.229 19.000 0.215 0.000 0.818 157 A HN 0.489 nan 8.150 nan 0.000 0.445 158 L N -0.324 120.968 121.223 0.115 0.000 2.056 158 L HA -0.121 4.223 4.340 0.006 0.000 0.207 158 L C 1.637 178.527 176.870 0.032 0.000 1.078 158 L CA 2.132 57.018 54.840 0.076 0.000 0.749 158 L CB -0.392 41.708 42.059 0.069 0.000 0.901 158 L HN 0.301 nan 8.230 nan 0.000 0.433 159 D N -0.623 119.785 120.400 0.013 0.000 2.178 159 D HA -0.197 4.447 4.640 0.006 0.000 0.201 159 D C 2.068 178.315 176.300 -0.089 0.000 0.980 159 D CA 1.200 55.185 54.000 -0.025 0.000 0.842 159 D CB 0.106 40.895 40.800 -0.018 0.000 0.948 159 D HN 0.344 nan 8.370 nan 0.000 0.472 160 K N -1.178 119.121 120.400 -0.168 0.000 2.214 160 K HA 0.000 4.324 4.320 0.006 0.000 0.201 160 K C 1.012 177.331 176.600 -0.469 0.000 1.049 160 K CA 0.381 56.426 56.287 -0.405 0.000 0.978 160 K CB 0.284 32.390 32.500 -0.656 0.000 0.842 160 K HN 0.057 nan 8.250 nan 0.000 0.474 161 Y N -0.299 120.009 120.300 0.013 0.000 2.445 161 Y HA 0.341 4.895 4.550 0.007 0.000 0.247 161 Y C 0.986 176.890 175.900 0.007 0.000 1.129 161 Y CA -0.329 57.776 58.100 0.009 0.000 1.251 161 Y CB 0.592 39.059 38.460 0.011 0.000 1.176 161 Y HN 0.005 nan 8.280 nan 0.000 0.522 162 G N -0.097 108.769 108.800 0.109 0.000 2.580 162 G HA2 0.376 4.340 3.960 0.006 0.000 0.278 162 G HA3 0.376 4.340 3.960 0.006 0.000 0.278 162 G C 0.787 175.709 174.900 0.037 0.000 1.212 162 G CA 0.269 45.408 45.100 0.066 0.000 0.939 162 G HN 0.200 nan 8.290 nan 0.000 0.513 163 T N -3.037 111.531 114.554 0.023 0.000 3.004 163 T HA 0.347 4.701 4.350 0.006 0.000 0.266 163 T C 0.758 175.458 174.700 -0.001 0.000 0.986 163 T CA -0.117 61.990 62.100 0.011 0.000 0.902 163 T CB -0.001 68.876 68.868 0.014 0.000 1.118 163 T HN 0.264 nan 8.240 nan 0.000 0.522 164 M N 2.849 122.446 119.600 -0.006 0.000 2.537 164 M HA 0.524 5.007 4.480 0.006 0.000 0.324 164 M C -2.455 173.832 176.300 -0.022 0.000 1.187 164 M CA -2.396 52.893 55.300 -0.019 0.000 0.993 164 M CB 1.768 34.351 32.600 -0.028 0.000 1.666 164 M HN -0.054 nan 8.290 nan 0.000 0.461 165 P HA 0.047 nan 4.420 nan 0.000 0.274 165 P C 0.364 177.634 177.300 -0.051 0.000 1.237 165 P CA -0.428 62.651 63.100 -0.034 0.000 0.793 165 P CB 0.754 32.432 31.700 -0.037 0.000 0.977 166 L N 2.528 123.721 121.223 -0.050 0.000 2.129 166 L HA -0.257 4.087 4.340 0.006 0.000 0.212 166 L C 2.061 178.848 176.870 -0.138 0.000 1.087 166 L CA 2.412 57.204 54.840 -0.080 0.000 0.757 166 L CB -1.509 40.520 42.059 -0.049 0.000 0.896 166 L HN 0.528 nan 8.230 nan 0.000 0.434 167 N N -1.676 116.955 118.700 -0.114 0.000 2.084 167 N HA -0.229 4.515 4.740 0.006 0.000 0.190 167 N C 1.837 177.271 175.510 -0.128 0.000 1.030 167 N CA 1.195 54.164 53.050 -0.136 0.000 0.849 167 N CB -0.489 37.929 38.487 -0.115 0.000 1.012 167 N HN 0.092 nan 8.380 nan 0.000 0.423 168 K N 0.302 120.644 120.400 -0.096 0.000 2.074 168 K HA -0.104 4.220 4.320 0.006 0.000 0.209 168 K C 1.934 178.476 176.600 -0.096 0.000 1.048 168 K CA 1.676 57.914 56.287 -0.082 0.000 0.926 168 K CB -0.500 31.962 32.500 -0.063 0.000 0.713 168 K HN 0.450 nan 8.250 nan 0.000 0.444 169 V N -2.299 117.542 119.914 -0.121 0.000 3.406 169 V HA 0.004 4.128 4.120 0.006 0.000 0.263 169 V C 1.903 177.875 176.094 -0.204 0.000 1.172 169 V CA 0.559 62.779 62.300 -0.134 0.000 1.140 169 V CB 0.224 31.978 31.823 -0.115 0.000 0.784 169 V HN -0.103 nan 8.190 nan 0.000 0.467 170 V N -0.408 119.340 119.914 -0.277 0.000 3.125 170 V HA -0.015 4.109 4.120 0.006 0.000 0.249 170 V C 2.488 178.521 176.094 -0.103 0.000 1.113 170 V CA 1.262 63.351 62.300 -0.352 0.000 1.106 170 V CB 0.252 31.765 31.823 -0.517 0.000 0.768 170 V HN 0.522 nan 8.190 nan 0.000 0.468 171 Q N 0.927 120.682 119.800 -0.074 0.000 2.133 171 Q HA -0.186 4.158 4.340 0.006 0.000 0.208 171 Q C -0.261 175.789 176.000 0.083 0.000 0.991 171 Q CA 2.597 58.417 55.803 0.029 0.000 0.867 171 Q CB -1.338 27.393 28.738 -0.012 0.000 0.911 171 Q HN 0.475 nan 8.270 nan 0.000 0.417 172 P HA -0.084 nan 4.420 nan 0.000 0.216 172 P C 0.635 177.955 177.300 0.035 0.000 1.153 172 P CA 1.955 65.064 63.100 0.014 0.000 0.848 172 P CB -0.289 31.395 31.700 -0.028 0.000 0.787 173 A N -1.028 121.823 122.820 0.052 0.000 1.933 173 A HA -0.195 4.129 4.320 0.006 0.000 0.218 173 A C 2.109 179.769 177.584 0.127 0.000 1.175 173 A CA 1.316 53.405 52.037 0.086 0.000 0.628 173 A CB -1.850 17.244 19.000 0.157 0.000 0.814 173 A HN 0.167 nan 8.150 nan 0.000 0.444 174 F N 0.855 120.807 119.950 0.004 0.000 2.134 174 F HA -0.135 4.396 4.527 0.006 0.000 0.299 174 F C 2.128 177.941 175.800 0.023 0.000 1.097 174 F CA 2.068 60.077 58.000 0.015 0.000 1.264 174 F CB -0.175 38.817 39.000 -0.013 0.000 1.001 174 F HN 0.105 nan 8.300 nan 0.000 0.479 175 K N 0.457 120.831 120.400 -0.044 0.000 2.032 175 K HA -0.181 4.143 4.320 0.006 0.000 0.209 175 K C 2.061 178.586 176.600 -0.124 0.000 1.048 175 K CA 2.045 58.253 56.287 -0.132 0.000 0.927 175 K CB -0.682 31.818 32.500 0.001 0.000 0.712 175 K HN 0.347 nan 8.250 nan 0.000 0.441 176 L N 0.599 121.795 121.223 -0.044 0.000 2.187 176 L HA -0.220 4.124 4.340 0.006 0.000 0.213 176 L C 2.491 179.401 176.870 0.067 0.000 1.100 176 L CA 1.054 55.905 54.840 0.019 0.000 0.765 176 L CB -0.550 41.485 42.059 -0.040 0.000 0.904 176 L HN 0.227 nan 8.230 nan 0.000 0.437 177 A N -0.016 122.785 122.820 -0.033 0.000 1.835 177 A HA -0.161 4.163 4.320 0.006 0.000 0.213 177 A C 2.456 179.965 177.584 -0.126 0.000 1.210 177 A CA 1.250 53.268 52.037 -0.032 0.000 0.605 177 A CB -0.531 18.445 19.000 -0.040 0.000 0.860 177 A HN 0.276 nan 8.150 nan 0.000 0.447 178 R N -0.344 119.960 120.500 -0.327 0.000 2.082 178 R HA -0.189 4.155 4.340 0.006 0.000 0.234 178 R C 1.327 177.528 176.300 -0.164 0.000 1.136 178 R CA 2.177 58.090 56.100 -0.311 0.000 0.935 178 R CB -0.432 29.528 30.300 -0.567 0.000 0.842 178 R HN 0.458 nan 8.270 nan 0.000 0.430 179 D N -0.825 119.491 120.400 -0.140 0.000 2.234 179 D HA 0.106 4.750 4.640 0.006 0.000 0.205 179 D C 0.884 177.174 176.300 -0.017 0.000 0.962 179 D CA 1.267 55.229 54.000 -0.063 0.000 0.855 179 D CB 0.119 40.892 40.800 -0.046 0.000 0.951 179 D HN 0.543 nan 8.370 nan 0.000 0.500 180 G N 0.411 109.228 108.800 0.028 0.000 2.707 180 G HA2 0.035 3.999 3.960 0.006 0.000 0.686 180 G HA3 0.035 3.999 3.960 0.006 0.000 0.686 180 G C -0.640 174.383 174.900 0.205 0.000 1.315 180 G CA -0.474 44.668 45.100 0.071 0.000 0.832 180 G HN 0.279 nan 8.290 nan 0.000 0.573 181 F N -1.838 118.108 119.950 -0.006 0.000 2.645 181 F HA 0.819 5.350 4.527 0.006 0.000 0.310 181 F C -0.144 175.666 175.800 0.017 0.000 1.102 181 F CA -1.887 56.118 58.000 0.008 0.000 0.952 181 F CB 1.140 40.153 39.000 0.022 0.000 1.326 181 F HN 0.547 nan 8.300 nan 0.000 0.456 182 I N 2.941 123.565 120.570 0.090 0.000 2.496 182 I HA 0.242 4.415 4.170 0.006 0.000 0.285 182 I C -0.206 175.930 176.117 0.031 0.000 1.080 182 I CA -0.894 60.404 61.300 -0.002 0.000 1.404 182 I CB 1.245 39.271 38.000 0.044 0.000 1.403 182 I HN 0.407 nan 8.210 nan 0.000 0.539 183 V N 6.858 126.731 119.914 -0.068 0.000 2.508 183 V HA 0.036 4.160 4.120 0.006 0.000 0.281 183 V C 0.333 176.471 176.094 0.074 0.000 1.041 183 V CA -0.448 61.856 62.300 0.006 0.000 1.016 183 V CB 0.493 32.291 31.823 -0.042 0.000 0.984 183 V HN 0.879 nan 8.190 nan 0.000 0.478 184 N N 3.244 122.026 118.700 0.135 0.000 2.491 184 N HA 0.233 4.977 4.740 0.006 0.000 0.279 184 N C 0.577 176.148 175.510 0.102 0.000 1.236 184 N CA -0.793 52.326 53.050 0.115 0.000 0.982 184 N CB 0.448 39.016 38.487 0.135 0.000 1.194 184 N HN 0.455 nan 8.380 nan 0.000 0.582 185 D N -0.337 120.115 120.400 0.087 0.000 2.106 185 D HA -0.222 4.422 4.640 0.006 0.000 0.191 185 D C 1.661 178.022 176.300 0.102 0.000 0.997 185 D CA 2.223 56.272 54.000 0.080 0.000 0.834 185 D CB -0.400 40.441 40.800 0.069 0.000 0.956 185 D HN 0.692 nan 8.370 nan 0.000 0.448 186 A N 1.619 124.510 122.820 0.118 0.000 1.865 186 A HA -0.166 4.158 4.320 0.006 0.000 0.217 186 A C 2.320 179.999 177.584 0.160 0.000 1.191 186 A CA 0.988 53.108 52.037 0.138 0.000 0.623 186 A CB -0.914 18.175 19.000 0.149 0.000 0.826 186 A HN 0.235 nan 8.150 nan 0.000 0.444 187 L N -0.957 120.376 121.223 0.183 0.000 2.046 187 L HA -0.165 4.179 4.340 0.006 0.000 0.208 187 L C 2.859 179.847 176.870 0.196 0.000 1.077 187 L CA 1.612 56.580 54.840 0.213 0.000 0.747 187 L CB -0.577 41.642 42.059 0.268 0.000 0.896 187 L HN 0.458 nan 8.230 nan 0.000 0.432 188 A N -0.570 122.332 122.820 0.138 0.000 1.929 188 A HA -0.205 4.119 4.320 0.006 0.000 0.216 188 A C 1.756 179.400 177.584 0.099 0.000 1.176 188 A CA 1.658 53.749 52.037 0.090 0.000 0.628 188 A CB -0.409 18.619 19.000 0.045 0.000 0.816 188 A HN 0.427 nan 8.150 nan 0.000 0.444 189 D N 0.284 120.755 120.400 0.119 0.000 2.144 189 D HA -0.096 4.548 4.640 0.006 0.000 0.200 189 D C 1.290 177.713 176.300 0.206 0.000 0.978 189 D CA 1.158 55.236 54.000 0.130 0.000 0.833 189 D CB -0.288 40.586 40.800 0.124 0.000 0.961 189 D HN 0.369 nan 8.370 nan 0.000 0.470 190 D N 0.084 120.638 120.400 0.256 0.000 2.123 190 D HA -0.041 4.603 4.640 0.006 0.000 0.200 190 D C 2.349 178.952 176.300 0.505 0.000 0.976 190 D CA 0.288 54.521 54.000 0.388 0.000 0.831 190 D CB -0.115 40.814 40.800 0.214 0.000 0.974 190 D HN 0.199 nan 8.370 nan 0.000 0.469 191 L N 0.554 122.007 121.223 0.383 0.000 2.079 191 L HA -0.203 4.141 4.340 0.006 0.000 0.210 191 L C 2.373 179.365 176.870 0.202 0.000 1.081 191 L CA 1.028 56.022 54.840 0.257 0.000 0.752 191 L CB -0.185 41.960 42.059 0.142 0.000 0.896 191 L HN -0.063 nan 8.230 nan 0.000 0.433 192 K N -0.435 120.041 120.400 0.127 0.000 2.007 192 K HA -0.096 4.228 4.320 0.006 0.000 0.206 192 K C 1.984 178.636 176.600 0.086 0.000 1.047 192 K CA 1.933 58.257 56.287 0.062 0.000 0.937 192 K CB -0.424 32.087 32.500 0.017 0.000 0.718 192 K HN 0.101 nan 8.250 nan 0.000 0.438 193 T N -0.564 114.037 114.554 0.079 0.000 2.735 193 T HA -0.014 4.340 4.350 0.006 0.000 0.256 193 T C 1.522 176.141 174.700 -0.135 0.000 1.042 193 T CA 1.462 63.506 62.100 -0.093 0.000 1.147 193 T CB -0.359 68.370 68.868 -0.233 0.000 0.865 193 T HN 0.161 nan 8.240 nan 0.000 0.421 194 Y N 0.729 121.140 120.300 0.186 0.000 2.436 194 Y HA 0.308 4.861 4.550 0.006 0.000 0.288 194 Y C 2.699 178.745 175.900 0.244 0.000 1.112 194 Y CA 0.165 58.396 58.100 0.218 0.000 1.220 194 Y CB -0.599 38.003 38.460 0.236 0.000 1.073 194 Y HN 0.250 nan 8.280 nan 0.000 0.552 195 G N -0.839 108.184 108.800 0.373 0.000 2.408 195 G HA2 -0.212 3.752 3.960 0.006 0.000 0.217 195 G HA3 -0.212 3.752 3.960 0.006 0.000 0.217 195 G C 1.792 176.746 174.900 0.090 0.000 1.150 195 G CA 1.218 46.340 45.100 0.037 0.000 0.776 195 G HN 0.304 nan 8.290 nan 0.000 0.542 196 S N 0.243 116.101 115.700 0.263 0.000 2.447 196 S HA -0.014 4.460 4.470 0.006 0.000 0.233 196 S C 2.190 176.816 174.600 0.045 0.000 1.006 196 S CA 0.658 58.993 58.200 0.224 0.000 0.957 196 S CB -0.070 63.286 63.200 0.260 0.000 0.773 196 S HN 0.291 nan 8.310 nan 0.000 0.507 197 E N 0.731 120.957 120.200 0.043 0.000 2.077 197 E HA -0.086 4.268 4.350 0.006 0.000 0.193 197 E C 2.020 178.608 176.600 -0.019 0.000 0.989 197 E CA 1.526 57.938 56.400 0.019 0.000 0.800 197 E CB 0.001 29.738 29.700 0.062 0.000 0.746 197 E HN 0.589 nan 8.360 nan 0.000 0.452 198 V N -4.013 115.876 119.914 -0.042 0.000 3.332 198 V HA 0.124 4.248 4.120 0.006 0.000 0.263 198 V C 1.757 177.810 176.094 -0.068 0.000 1.562 198 V CA -0.078 62.210 62.300 -0.020 0.000 1.040 198 V CB -0.009 31.854 31.823 0.066 0.000 0.857 198 V HN -0.038 nan 8.190 nan 0.000 0.428 199 L N 1.325 122.384 121.223 -0.272 0.000 2.084 199 L HA 0.243 4.587 4.340 0.006 0.000 0.202 199 L C -0.114 176.424 176.870 -0.552 0.000 1.074 199 L CA 2.402 56.992 54.840 -0.417 0.000 0.757 199 L CB -1.333 40.322 42.059 -0.674 0.000 0.918 199 L HN 0.287 nan 8.230 nan 0.000 0.444 200 P HA -0.091 nan 4.420 nan 0.000 0.234 200 P C 0.307 177.342 177.300 -0.441 0.000 1.167 200 P CA 1.030 63.632 63.100 -0.830 0.000 0.763 200 P CB -0.145 31.043 31.700 -0.853 0.000 0.835 201 N N -0.612 117.832 118.700 -0.427 0.000 2.467 201 N HA -0.046 4.698 4.740 0.006 0.000 0.184 201 N C -0.137 174.969 175.510 -0.673 0.000 1.106 201 N CA 0.531 53.283 53.050 -0.497 0.000 0.892 201 N CB -0.235 37.929 38.487 -0.539 0.000 0.969 201 N HN 0.471 nan 8.380 nan 0.000 0.454 202 H N -0.245 118.731 119.070 -0.157 0.000 2.727 202 H HA 0.217 4.777 4.556 0.006 0.000 0.330 202 H C 0.346 175.618 175.328 -0.094 0.000 0.986 202 H CA -0.552 55.434 56.048 -0.103 0.000 1.251 202 H CB 1.608 31.320 29.762 -0.083 0.000 1.493 202 H HN -0.142 nan 8.280 nan 0.000 0.515 203 E N 1.827 122.041 120.200 0.023 0.000 2.048 203 E HA -0.295 4.059 4.350 0.006 0.000 0.202 203 E C 1.619 178.229 176.600 0.017 0.000 1.021 203 E CA 2.112 58.513 56.400 0.001 0.000 0.825 203 E CB -0.044 29.657 29.700 0.002 0.000 0.756 203 E HN 0.764 nan 8.360 nan 0.000 0.454 204 N N -0.010 118.712 118.700 0.036 0.000 2.205 204 N HA -0.128 4.616 4.740 0.006 0.000 0.186 204 N C 1.487 177.027 175.510 0.050 0.000 1.015 204 N CA 1.661 54.730 53.050 0.032 0.000 0.862 204 N CB -0.436 38.067 38.487 0.027 0.000 0.986 204 N HN -0.046 nan 8.380 nan 0.000 0.429 205 S N 0.176 115.923 115.700 0.078 0.000 2.362 205 S HA -0.038 4.436 4.470 0.006 0.000 0.221 205 S C 1.659 176.331 174.600 0.120 0.000 1.032 205 S CA 0.727 59.011 58.200 0.139 0.000 0.973 205 S CB -0.267 62.993 63.200 0.100 0.000 0.849 205 S HN 0.461 nan 8.310 nan 0.000 0.465 206 K N 1.689 122.081 120.400 -0.015 0.000 2.103 206 K HA -0.084 4.240 4.320 0.006 0.000 0.207 206 K C 2.069 178.720 176.600 0.085 0.000 1.048 206 K CA 1.234 57.483 56.287 -0.062 0.000 0.930 206 K CB -0.357 32.052 32.500 -0.153 0.000 0.716 206 K HN 0.288 nan 8.250 nan 0.000 0.444 207 A N 0.693 123.538 122.820 0.042 0.000 1.978 207 A HA -0.138 4.186 4.320 0.006 0.000 0.220 207 A C 1.984 179.558 177.584 -0.017 0.000 1.170 207 A CA 1.536 53.587 52.037 0.024 0.000 0.636 207 A CB -0.434 18.565 19.000 -0.001 0.000 0.810 207 A HN 0.365 nan 8.150 nan 0.000 0.448 208 I N -2.786 117.736 120.570 -0.080 0.000 2.385 208 I HA -0.033 4.141 4.170 0.006 0.000 0.244 208 I C 1.718 177.616 176.117 -0.365 0.000 1.089 208 I CA 0.936 62.032 61.300 -0.340 0.000 1.410 208 I CB -0.141 37.457 38.000 -0.670 0.000 1.117 208 I HN 0.287 nan 8.210 nan 0.000 0.429 209 F N -1.107 118.919 119.950 0.128 0.000 2.746 209 F HA 0.139 4.670 4.527 0.006 0.000 0.297 209 F C 0.959 176.992 175.800 0.387 0.000 1.113 209 F CA -0.221 57.898 58.000 0.198 0.000 1.367 209 F CB -0.074 39.027 39.000 0.169 0.000 1.111 209 F HN -0.005 nan 8.300 nan 0.000 0.590 210 W N 1.607 122.947 121.300 0.065 0.000 2.516 210 W HA 0.488 5.152 4.660 0.006 0.000 0.343 210 W C -0.157 176.353 176.519 -0.015 0.000 1.094 210 W CA -0.943 56.414 57.345 0.019 0.000 1.250 210 W CB 1.551 31.020 29.460 0.015 0.000 1.308 210 W HN -0.394 nan 8.180 nan 0.000 0.588 211 K N 2.381 122.793 120.400 0.021 0.000 2.588 211 K HA 0.080 4.404 4.320 0.006 0.000 0.250 211 K C -0.837 175.730 176.600 -0.054 0.000 0.972 211 K CA -0.339 55.936 56.287 -0.020 0.000 0.821 211 K CB 1.080 33.541 32.500 -0.064 0.000 1.249 211 K HN 0.621 nan 8.250 nan 0.000 0.442 212 E N 2.442 122.639 120.200 -0.006 0.000 2.230 212 E HA -0.256 4.098 4.350 0.006 0.000 0.206 212 E C 0.536 177.131 176.600 -0.008 0.000 1.309 212 E CA 0.903 57.297 56.400 -0.009 0.000 0.697 212 E CB -1.417 28.264 29.700 -0.031 0.000 1.146 212 E HN 1.123 nan 8.360 nan 0.000 0.363 213 G N -0.056 108.781 108.800 0.062 0.000 2.196 213 G HA2 -0.382 3.581 3.960 0.006 0.000 0.268 213 G HA3 -0.382 3.581 3.960 0.006 0.000 0.268 213 G C 0.092 175.015 174.900 0.038 0.000 0.975 213 G CA 1.036 46.208 45.100 0.119 0.000 0.648 213 G HN 0.453 nan 8.290 nan 0.000 0.538 214 E N 0.361 120.420 120.200 -0.235 0.000 2.343 214 E HA 0.437 4.791 4.350 0.006 0.000 0.270 214 E C -2.609 173.268 176.600 -1.204 0.000 0.895 214 E CA -2.371 53.685 56.400 -0.573 0.000 0.767 214 E CB 2.625 32.138 29.700 -0.312 0.000 1.248 214 E HN 0.050 nan 8.360 nan 0.000 0.440 215 P HA -0.032 nan 4.420 nan 0.000 0.267 215 P C -0.265 176.661 177.300 -0.625 0.000 1.200 215 P CA 0.193 62.354 63.100 -1.566 0.000 0.772 215 P CB 0.540 31.555 31.700 -1.142 0.000 0.855 216 L N 3.027 124.041 121.223 -0.348 0.000 2.525 216 L HA -0.005 4.339 4.340 0.006 0.000 0.278 216 L C 1.462 178.247 176.870 -0.143 0.000 1.218 216 L CA 0.589 55.327 54.840 -0.171 0.000 0.878 216 L CB -0.132 41.885 42.059 -0.070 0.000 1.127 216 L HN 0.284 nan 8.230 nan 0.000 0.492 217 K N 3.328 123.658 120.400 -0.117 0.000 2.168 217 K HA 0.326 4.649 4.320 0.006 0.000 0.239 217 K C -0.332 176.241 176.600 -0.045 0.000 0.999 217 K CA -1.139 55.100 56.287 -0.080 0.000 0.900 217 K CB 0.650 33.102 32.500 -0.080 0.000 1.111 217 K HN 0.271 nan 8.250 nan 0.000 0.452 218 K N 0.795 121.184 120.400 -0.019 0.000 2.504 218 K HA -0.102 4.221 4.320 0.006 0.000 0.278 218 K C 0.800 177.392 176.600 -0.013 0.000 1.025 218 K CA 1.692 57.978 56.287 -0.001 0.000 1.093 218 K CB -0.285 32.221 32.500 0.010 0.000 0.873 218 K HN 0.900 nan 8.250 nan 0.000 0.483 219 G N 3.731 112.525 108.800 -0.011 0.000 2.234 219 G HA2 -0.207 3.757 3.960 0.006 0.000 0.235 219 G HA3 -0.207 3.757 3.960 0.006 0.000 0.235 219 G C -0.052 174.825 174.900 -0.038 0.000 0.997 219 G CA 0.174 45.264 45.100 -0.017 0.000 0.623 219 G HN 0.657 nan 8.290 nan 0.000 0.514 220 D N 1.071 121.437 120.400 -0.058 0.000 2.344 220 D HA 0.505 5.149 4.640 0.006 0.000 0.244 220 D C 0.363 176.592 176.300 -0.118 0.000 1.134 220 D CA 0.576 54.527 54.000 -0.082 0.000 0.930 220 D CB 0.891 41.637 40.800 -0.091 0.000 1.175 220 D HN 0.062 nan 8.370 nan 0.000 0.437 221 T N 1.677 116.154 114.554 -0.128 0.000 2.733 221 T HA 0.256 4.610 4.350 0.006 0.000 0.294 221 T C -0.085 174.471 174.700 -0.240 0.000 0.956 221 T CA -0.584 61.412 62.100 -0.174 0.000 0.987 221 T CB 0.462 69.265 68.868 -0.108 0.000 0.920 221 T HN 0.061 nan 8.240 nan 0.000 0.470 222 L N 6.747 127.709 121.223 -0.435 0.000 2.278 222 L HA 0.526 4.870 4.340 0.006 0.000 0.287 222 L C -0.762 175.926 176.870 -0.304 0.000 1.072 222 L CA -0.186 54.390 54.840 -0.439 0.000 0.819 222 L CB 0.343 41.995 42.059 -0.679 0.000 1.176 222 L HN 0.378 nan 8.230 nan 0.000 0.435 223 V N 5.609 125.413 119.914 -0.183 0.000 2.495 223 V HA 0.476 4.599 4.120 0.006 0.000 0.298 223 V C -0.231 175.796 176.094 -0.113 0.000 1.031 223 V CA -0.567 61.668 62.300 -0.108 0.000 0.871 223 V CB 1.587 33.354 31.823 -0.093 0.000 0.988 223 V HN 0.736 nan 8.190 nan 0.000 0.432 224 Q N 2.364 122.125 119.800 -0.064 0.000 2.932 224 Q HA 0.521 4.865 4.340 0.006 0.000 0.248 224 Q C 0.682 176.655 176.000 -0.045 0.000 0.982 224 Q CA -0.179 55.586 55.803 -0.063 0.000 0.730 224 Q CB 1.630 30.370 28.738 0.003 0.000 1.249 224 Q HN 0.954 nan 8.270 nan 0.000 0.476 225 A N 1.825 124.613 122.820 -0.054 0.000 1.935 225 A HA -0.105 4.219 4.320 0.006 0.000 0.214 225 A C 1.517 179.101 177.584 0.000 0.000 1.178 225 A CA 1.022 53.035 52.037 -0.040 0.000 0.640 225 A CB 0.040 19.017 19.000 -0.039 0.000 0.825 225 A HN 0.482 nan 8.150 nan 0.000 0.447 226 N N 0.045 118.745 118.700 0.001 0.000 2.120 226 N HA -0.138 4.605 4.740 0.006 0.000 0.188 226 N C 1.564 177.110 175.510 0.059 0.000 1.024 226 N CA 1.473 54.539 53.050 0.026 0.000 0.852 226 N CB -0.504 37.989 38.487 0.011 0.000 1.003 226 N HN 0.432 nan 8.380 nan 0.000 0.424 227 L N 0.784 122.045 121.223 0.063 0.000 2.093 227 L HA 0.067 4.411 4.340 0.006 0.000 0.208 227 L C 1.999 178.959 176.870 0.150 0.000 1.085 227 L CA 1.433 56.340 54.840 0.112 0.000 0.755 227 L CB -0.943 41.190 42.059 0.123 0.000 0.904 227 L HN 0.115 nan 8.230 nan 0.000 0.435 228 A N 0.024 122.905 122.820 0.101 0.000 1.873 228 A HA -0.328 3.996 4.320 0.006 0.000 0.218 228 A C 2.347 180.152 177.584 0.369 0.000 1.193 228 A CA 2.315 54.432 52.037 0.134 0.000 0.629 228 A CB -0.834 18.071 19.000 -0.159 0.000 0.826 228 A HN 0.478 nan 8.150 nan 0.000 0.447 229 K N 0.409 120.943 120.400 0.224 0.000 2.034 229 K HA -0.142 4.182 4.320 0.006 0.000 0.214 229 K C 2.145 178.841 176.600 0.160 0.000 1.051 229 K CA 2.414 58.815 56.287 0.190 0.000 0.931 229 K CB -0.894 31.669 32.500 0.105 0.000 0.715 229 K HN 0.364 nan 8.250 nan 0.000 0.446 230 S N 0.476 116.262 115.700 0.144 0.000 2.370 230 S HA -0.104 4.369 4.470 0.006 0.000 0.226 230 S C 1.883 176.580 174.600 0.162 0.000 1.033 230 S CA 1.522 59.802 58.200 0.133 0.000 1.011 230 S CB -0.353 62.928 63.200 0.136 0.000 0.852 230 S HN 0.287 nan 8.310 nan 0.000 0.457 231 L N 1.110 122.466 121.223 0.222 0.000 2.046 231 L HA -0.118 4.225 4.340 0.006 0.000 0.208 231 L C 2.705 179.590 176.870 0.025 0.000 1.077 231 L CA 1.356 56.319 54.840 0.206 0.000 0.747 231 L CB -0.469 41.795 42.059 0.342 0.000 0.896 231 L HN 0.374 nan 8.230 nan 0.000 0.432 232 E N -0.070 120.111 120.200 -0.032 0.000 2.118 232 E HA -0.252 4.102 4.350 0.006 0.000 0.195 232 E C 2.289 178.799 176.600 -0.151 0.000 0.992 232 E CA 1.213 57.415 56.400 -0.330 0.000 0.804 232 E CB 0.143 29.671 29.700 -0.286 0.000 0.741 232 E HN 0.327 nan 8.360 nan 0.000 0.458 233 M N 0.247 119.827 119.600 -0.034 0.000 2.156 233 M HA -0.086 4.398 4.480 0.006 0.000 0.264 233 M C 2.344 178.647 176.300 0.003 0.000 1.067 233 M CA 1.092 56.387 55.300 -0.008 0.000 1.131 233 M CB -0.725 31.890 32.600 0.024 0.000 1.368 233 M HN 0.215 nan 8.290 nan 0.000 0.416 234 I N 0.238 120.827 120.570 0.032 0.000 2.226 234 I HA -0.242 3.932 4.170 0.006 0.000 0.245 234 I C 2.594 178.698 176.117 -0.022 0.000 1.100 234 I CA 1.125 62.457 61.300 0.053 0.000 1.374 234 I CB -0.601 37.475 38.000 0.127 0.000 1.057 234 I HN 0.203 nan 8.210 nan 0.000 0.413 235 A N 0.436 123.198 122.820 -0.097 0.000 1.908 235 A HA -0.292 4.032 4.320 0.006 0.000 0.218 235 A C 2.289 179.807 177.584 -0.109 0.000 1.181 235 A CA 2.256 54.203 52.037 -0.149 0.000 0.627 235 A CB -0.610 18.244 19.000 -0.243 0.000 0.818 235 A HN 0.553 nan 8.150 nan 0.000 0.445 236 E N -0.596 119.548 120.200 -0.093 0.000 2.033 236 E HA -0.130 4.224 4.350 0.006 0.000 0.189 236 E C 1.641 178.224 176.600 -0.028 0.000 0.979 236 E CA 1.087 57.449 56.400 -0.064 0.000 0.802 236 E CB -0.109 29.554 29.700 -0.061 0.000 0.763 236 E HN 0.560 nan 8.360 nan 0.000 0.449 237 N N -0.054 118.642 118.700 -0.007 0.000 2.415 237 N HA 0.084 4.828 4.740 0.006 0.000 0.176 237 N C 0.666 176.200 175.510 0.040 0.000 1.042 237 N CA 0.989 54.051 53.050 0.019 0.000 0.902 237 N CB 1.017 39.523 38.487 0.031 0.000 0.986 237 N HN 0.315 nan 8.380 nan 0.000 0.447 238 G N 0.924 109.751 108.800 0.044 0.000 2.610 238 G HA2 -0.181 3.783 3.960 0.006 0.000 0.304 238 G HA3 -0.181 3.783 3.960 0.006 0.000 0.304 238 G C -2.043 172.936 174.900 0.131 0.000 1.309 238 G CA -0.210 44.933 45.100 0.071 0.000 0.906 238 G HN -0.012 nan 8.290 nan 0.000 0.521 239 P HA -0.051 nan 4.420 nan 0.000 0.216 239 P C 1.027 178.532 177.300 0.342 0.000 1.150 239 P CA 1.874 65.139 63.100 0.275 0.000 0.843 239 P CB -0.090 31.775 31.700 0.274 0.000 0.787 240 D N -0.294 120.260 120.400 0.256 0.000 2.265 240 D HA -0.173 4.471 4.640 0.006 0.000 0.208 240 D C 1.941 178.355 176.300 0.191 0.000 0.977 240 D CA 0.975 55.122 54.000 0.245 0.000 0.871 240 D CB -0.497 40.396 40.800 0.155 0.000 0.925 240 D HN 0.242 nan 8.370 nan 0.000 0.485 241 E N -0.269 120.022 120.200 0.152 0.000 2.085 241 E HA -0.183 4.171 4.350 0.006 0.000 0.194 241 E C 1.764 178.405 176.600 0.069 0.000 0.994 241 E CA 0.866 57.324 56.400 0.097 0.000 0.801 241 E CB -0.547 29.204 29.700 0.085 0.000 0.743 241 E HN 0.368 nan 8.360 nan 0.000 0.453 242 F N -0.859 119.057 119.950 -0.057 0.000 2.186 242 F HA -0.106 4.425 4.527 0.006 0.000 0.299 242 F C 1.244 176.819 175.800 -0.374 0.000 1.090 242 F CA 1.344 59.184 58.000 -0.267 0.000 1.307 242 F CB 0.001 38.728 39.000 -0.455 0.000 1.019 242 F HN 0.077 nan 8.300 nan 0.000 0.489 243 Y N -0.817 119.638 120.300 0.258 0.000 2.458 243 Y HA 0.264 4.817 4.550 0.006 0.000 0.254 243 Y C 0.880 176.832 175.900 0.087 0.000 1.120 243 Y CA 0.226 58.437 58.100 0.186 0.000 1.282 243 Y CB 0.219 38.829 38.460 0.249 0.000 1.109 243 Y HN -0.140 nan 8.280 nan 0.000 0.526 244 K N -0.407 120.099 120.400 0.176 0.000 2.932 244 K HA 0.391 4.715 4.320 0.006 0.000 0.194 244 K C 0.182 176.817 176.600 0.057 0.000 1.132 244 K CA -0.037 56.316 56.287 0.110 0.000 1.071 244 K CB 0.954 33.527 32.500 0.121 0.000 0.727 244 K HN 0.222 nan 8.250 nan 0.000 0.441 245 G N -0.580 108.232 108.800 0.020 0.000 3.085 245 G HA2 0.087 4.051 3.960 0.006 0.000 0.264 245 G HA3 0.087 4.051 3.960 0.006 0.000 0.264 245 G C 0.684 175.564 174.900 -0.032 0.000 1.206 245 G CA -0.293 44.808 45.100 0.002 0.000 0.809 245 G HN -0.070 nan 8.290 nan 0.000 0.592 246 T N 0.814 115.351 114.554 -0.029 0.000 2.720 246 T HA -0.114 4.240 4.350 0.006 0.000 0.268 246 T C 2.348 177.002 174.700 -0.078 0.000 1.037 246 T CA 1.602 63.680 62.100 -0.038 0.000 1.144 246 T CB -0.253 68.603 68.868 -0.019 0.000 0.864 246 T HN 0.301 nan 8.240 nan 0.000 0.444 247 I N 1.526 122.027 120.570 -0.115 0.000 2.179 247 I HA -0.162 4.012 4.170 0.006 0.000 0.242 247 I C 3.053 178.982 176.117 -0.313 0.000 1.088 247 I CA 1.104 62.272 61.300 -0.220 0.000 1.357 247 I CB -0.620 37.206 38.000 -0.290 0.000 1.051 247 I HN 0.209 nan 8.210 nan 0.000 0.409 248 A N 1.323 123.964 122.820 -0.298 0.000 1.917 248 A HA -0.282 4.042 4.320 0.006 0.000 0.219 248 A C 2.250 179.745 177.584 -0.148 0.000 1.182 248 A CA 2.326 54.214 52.037 -0.249 0.000 0.633 248 A CB -0.809 18.123 19.000 -0.114 0.000 0.819 248 A HN 0.691 nan 8.150 nan 0.000 0.448 249 E N -0.734 119.406 120.200 -0.101 0.000 2.216 249 E HA -0.175 4.179 4.350 0.006 0.000 0.192 249 E C 1.931 178.487 176.600 -0.072 0.000 0.988 249 E CA 0.880 57.240 56.400 -0.065 0.000 0.834 249 E CB -0.382 29.295 29.700 -0.038 0.000 0.772 249 E HN 0.742 nan 8.360 nan 0.000 0.479 250 Q N 0.827 120.571 119.800 -0.094 0.000 2.050 250 Q HA -0.122 4.222 4.340 0.006 0.000 0.202 250 Q C 2.306 178.250 176.000 -0.093 0.000 0.980 250 Q CA 1.781 57.534 55.803 -0.084 0.000 0.840 250 Q CB -0.153 28.533 28.738 -0.086 0.000 0.898 250 Q HN 0.391 nan 8.270 nan 0.000 0.424 251 I N 0.293 120.778 120.570 -0.143 0.000 2.208 251 I HA -0.328 3.846 4.170 0.006 0.000 0.245 251 I C 2.301 178.371 176.117 -0.079 0.000 1.097 251 I CA 1.098 62.320 61.300 -0.131 0.000 1.363 251 I CB -0.320 37.557 38.000 -0.205 0.000 1.051 251 I HN 0.209 nan 8.210 nan 0.000 0.413 252 A N 0.114 122.891 122.820 -0.070 0.000 1.832 252 A HA -0.196 4.127 4.320 0.006 0.000 0.214 252 A C 2.433 180.000 177.584 -0.028 0.000 1.204 252 A CA 1.871 53.885 52.037 -0.039 0.000 0.606 252 A CB -1.214 17.769 19.000 -0.029 0.000 0.849 252 A HN 0.398 nan 8.150 nan 0.000 0.445 253 Q N -1.319 118.463 119.800 -0.030 0.000 2.224 253 Q HA 0.121 4.465 4.340 0.006 0.000 0.203 253 Q C 1.351 177.340 176.000 -0.018 0.000 0.970 253 Q CA 1.876 57.667 55.803 -0.020 0.000 0.865 253 Q CB -1.308 27.419 28.738 -0.018 0.000 0.922 253 Q HN 1.008 nan 8.270 nan 0.000 0.445 254 E N -0.607 119.578 120.200 -0.025 0.000 2.341 254 E HA 0.670 5.024 4.350 0.006 0.000 0.279 254 E C 0.561 177.147 176.600 -0.024 0.000 1.395 254 E CA 0.119 56.507 56.400 -0.021 0.000 1.648 254 E CB -0.232 29.454 29.700 -0.024 0.000 1.524 254 E HN 0.611 nan 8.360 nan 0.000 0.462 255 M N -1.385 118.205 119.600 -0.017 0.000 1.994 255 M HA -0.005 4.479 4.480 0.006 0.000 0.423 255 M C 2.094 178.391 176.300 -0.004 0.000 0.883 255 M CA 1.061 56.353 55.300 -0.013 0.000 1.153 255 M CB 0.614 33.203 32.600 -0.017 0.000 2.374 255 M HN 0.545 nan 8.290 nan 0.000 0.832 256 Q N 1.024 120.822 119.800 -0.004 0.000 2.364 256 Q HA -0.044 4.299 4.340 0.006 0.000 0.207 256 Q C 1.724 177.725 176.000 0.002 0.000 0.970 256 Q CA 2.280 58.083 55.803 0.001 0.000 0.888 256 Q CB -0.852 27.886 28.738 0.000 0.000 0.951 256 Q HN 0.653 nan 8.270 nan 0.000 0.469 257 K N 0.867 121.268 120.400 0.002 0.000 2.159 257 K HA 0.122 4.446 4.320 0.006 0.000 0.210 257 K C 1.252 177.857 176.600 0.008 0.000 1.026 257 K CA 0.572 56.861 56.287 0.004 0.000 0.959 257 K CB -0.637 31.865 32.500 0.004 0.000 0.890 257 K HN 0.583 nan 8.250 nan 0.000 0.459 258 N N 0.973 119.679 118.700 0.009 0.000 2.454 258 N HA 0.243 4.987 4.740 0.006 0.000 0.285 258 N C 0.984 176.502 175.510 0.013 0.000 1.233 258 N CA 1.129 54.189 53.050 0.017 0.000 1.036 258 N CB -0.663 37.838 38.487 0.023 0.000 1.423 258 N HN 0.762 nan 8.380 nan 0.000 0.495 259 G N 2.734 111.542 108.800 0.014 0.000 2.692 259 G HA2 -0.114 3.849 3.960 0.006 0.000 0.339 259 G HA3 -0.114 3.849 3.960 0.006 0.000 0.339 259 G C 0.492 175.398 174.900 0.010 0.000 1.226 259 G CA 0.402 45.509 45.100 0.013 0.000 0.979 259 G HN 1.797 nan 8.290 nan 0.000 0.549 260 G N -2.597 106.208 108.800 0.009 0.000 2.777 260 G HA2 0.226 4.190 3.960 0.006 0.000 0.686 260 G HA3 0.226 4.190 3.960 0.006 0.000 0.686 260 G C 0.279 175.186 174.900 0.012 0.000 1.177 260 G CA 0.311 45.416 45.100 0.007 0.000 0.775 260 G HN 1.511 nan 8.290 nan 0.000 0.613 261 L N 1.499 122.731 121.223 0.015 0.000 2.746 261 L HA 0.298 4.641 4.340 0.006 0.000 0.230 261 L C 1.588 178.474 176.870 0.026 0.000 1.034 261 L CA -0.150 54.703 54.840 0.022 0.000 0.922 261 L CB 0.031 42.106 42.059 0.027 0.000 1.496 261 L HN 0.699 nan 8.230 nan 0.000 0.498 262 I N 0.459 121.046 120.570 0.027 0.000 2.792 262 I HA -0.009 4.165 4.170 0.006 0.000 0.284 262 I C 0.571 176.706 176.117 0.029 0.000 1.166 262 I CA 0.468 61.789 61.300 0.036 0.000 1.375 262 I CB -0.257 37.765 38.000 0.038 0.000 1.421 262 I HN 0.035 nan 8.210 nan 0.000 0.544 263 T N 4.000 118.578 114.554 0.039 0.000 2.849 263 T HA 0.178 4.532 4.350 0.006 0.000 0.276 263 T C 1.233 175.959 174.700 0.042 0.000 0.971 263 T CA -0.551 61.569 62.100 0.033 0.000 0.949 263 T CB 1.365 70.253 68.868 0.034 0.000 1.093 263 T HN 0.593 nan 8.240 nan 0.000 0.545 264 K N 0.643 121.065 120.400 0.036 0.000 2.217 264 K HA 0.024 4.347 4.320 0.006 0.000 0.202 264 K C 1.786 178.427 176.600 0.069 0.000 1.051 264 K CA 1.232 57.545 56.287 0.044 0.000 0.952 264 K CB -0.200 32.318 32.500 0.030 0.000 0.736 264 K HN 0.547 nan 8.250 nan 0.000 0.453 265 E N 0.368 120.606 120.200 0.062 0.000 2.482 265 E HA -0.067 4.287 4.350 0.006 0.000 0.196 265 E C 1.055 177.709 176.600 0.090 0.000 1.047 265 E CA 0.450 56.891 56.400 0.068 0.000 0.869 265 E CB 0.162 29.893 29.700 0.052 0.000 0.836 265 E HN 0.194 nan 8.360 nan 0.000 0.520 266 D N -0.303 120.159 120.400 0.103 0.000 2.216 266 D HA -0.035 4.608 4.640 0.006 0.000 0.208 266 D C 1.567 177.991 176.300 0.207 0.000 0.960 266 D CA 0.498 54.581 54.000 0.138 0.000 0.861 266 D CB 0.245 41.116 40.800 0.118 0.000 0.985 266 D HN 0.118 nan 8.370 nan 0.000 0.493 267 L N 1.019 122.370 121.223 0.213 0.000 2.109 267 L HA 0.050 4.394 4.340 0.006 0.000 0.207 267 L C 2.454 179.527 176.870 0.338 0.000 1.086 267 L CA 0.807 55.864 54.840 0.363 0.000 0.760 267 L CB -1.477 40.750 42.059 0.279 0.000 0.910 267 L HN -0.091 nan 8.230 nan 0.000 0.437 268 A N -0.060 122.882 122.820 0.203 0.000 1.898 268 A HA -0.081 4.243 4.320 0.006 0.000 0.216 268 A C 2.478 180.119 177.584 0.095 0.000 1.181 268 A CA 1.724 53.846 52.037 0.142 0.000 0.620 268 A CB -0.518 18.541 19.000 0.099 0.000 0.819 268 A HN 0.360 nan 8.150 nan 0.000 0.442 269 A N -1.849 121.031 122.820 0.099 0.000 1.970 269 A HA 0.125 4.449 4.320 0.006 0.000 0.216 269 A C 1.075 178.676 177.584 0.028 0.000 1.170 269 A CA 0.329 52.400 52.037 0.056 0.000 0.645 269 A CB -0.587 18.449 19.000 0.060 0.000 0.816 269 A HN 0.564 nan 8.150 nan 0.000 0.447 270 Y N 2.245 122.529 120.300 -0.028 0.000 2.717 270 Y HA 0.229 4.783 4.550 0.006 0.000 0.330 270 Y C 0.557 176.342 175.900 -0.193 0.000 1.217 270 Y CA 0.692 58.746 58.100 -0.077 0.000 1.506 270 Y CB 0.357 38.797 38.460 -0.032 0.000 1.268 270 Y HN 0.427 nan 8.280 nan 0.000 0.561 271 K N 4.118 124.042 120.400 -0.793 0.000 2.495 271 K HA 0.873 5.197 4.320 0.006 0.000 0.268 271 K C -1.673 174.505 176.600 -0.704 0.000 1.008 271 K CA -1.158 54.783 56.287 -0.577 0.000 0.882 271 K CB 1.309 33.656 32.500 -0.255 0.000 1.443 271 K HN 0.563 nan 8.250 nan 0.000 0.447 272 A N 0.989 123.680 122.820 -0.215 0.000 2.354 272 A HA 0.509 4.832 4.320 0.006 0.000 0.269 272 A C -0.463 177.097 177.584 -0.040 0.000 1.109 272 A CA -0.681 51.342 52.037 -0.024 0.000 0.800 272 A CB 0.638 19.729 19.000 0.152 0.000 1.045 272 A HN 0.381 nan 8.150 nan 0.000 0.489 273 V N 2.653 122.569 119.914 0.003 0.000 2.357 273 V HA 0.268 4.392 4.120 0.006 0.000 0.284 273 V C 0.230 176.345 176.094 0.036 0.000 1.018 273 V CA -0.522 61.775 62.300 -0.006 0.000 0.841 273 V CB 1.136 32.938 31.823 -0.034 0.000 0.991 273 V HN 1.018 nan 8.190 nan 0.000 0.437 274 E N 6.100 126.322 120.200 0.038 0.000 2.259 274 E HA 0.513 4.867 4.350 0.006 0.000 0.281 274 E C -0.212 176.398 176.600 0.017 0.000 1.037 274 E CA -0.471 55.962 56.400 0.054 0.000 0.854 274 E CB 0.671 30.421 29.700 0.082 0.000 1.051 274 E HN 0.754 nan 8.360 nan 0.000 0.409 275 R N 1.924 122.422 120.500 -0.002 0.000 2.855 275 R HA 0.430 4.774 4.340 0.006 0.000 0.266 275 R C -0.882 175.392 176.300 -0.043 0.000 1.034 275 R CA -1.034 55.047 56.100 -0.032 0.000 0.944 275 R CB 0.753 31.017 30.300 -0.060 0.000 1.219 275 R HN 0.255 nan 8.270 nan 0.000 0.474 276 T N 3.286 117.811 114.554 -0.048 0.000 2.853 276 T HA 0.145 4.498 4.350 0.006 0.000 0.298 276 T C -2.160 172.500 174.700 -0.066 0.000 0.978 276 T CA -0.686 61.385 62.100 -0.047 0.000 1.152 276 T CB 0.377 69.221 68.868 -0.038 0.000 0.914 276 T HN 0.329 nan 8.240 nan 0.000 0.539 277 P HA 0.146 nan 4.420 nan 0.000 0.270 277 P C -0.131 177.159 177.300 -0.017 0.000 1.223 277 P CA -0.604 62.477 63.100 -0.032 0.000 0.785 277 P CB 0.355 32.075 31.700 0.034 0.000 0.923 278 I N 1.190 121.722 120.570 -0.064 0.000 2.471 278 I HA 0.131 4.305 4.170 0.006 0.000 0.286 278 I C 0.811 176.911 176.117 -0.029 0.000 1.079 278 I CA 0.314 61.559 61.300 -0.092 0.000 1.398 278 I CB -0.346 37.548 38.000 -0.176 0.000 1.403 278 I HN 0.360 nan 8.210 nan 0.000 0.530 279 S N 4.442 120.107 115.700 -0.059 0.000 2.521 279 S HA 0.912 5.386 4.470 0.006 0.000 0.295 279 S C -0.363 174.128 174.600 -0.181 0.000 1.098 279 S CA -0.636 57.458 58.200 -0.177 0.000 0.999 279 S CB 2.207 65.322 63.200 -0.143 0.000 1.034 279 S HN 0.863 nan 8.310 nan 0.000 0.483 280 G N 0.647 109.314 108.800 -0.221 0.000 2.658 280 G HA2 0.593 4.557 3.960 0.006 0.000 0.292 280 G HA3 0.593 4.557 3.960 0.006 0.000 0.292 280 G C -1.884 172.951 174.900 -0.108 0.000 1.320 280 G CA -0.615 44.406 45.100 -0.132 0.000 0.933 280 G HN 0.732 nan 8.290 nan 0.000 0.476 281 D N -0.971 119.413 120.400 -0.027 0.000 2.256 281 D HA 0.456 5.100 4.640 0.006 0.000 0.246 281 D C -1.755 174.631 176.300 0.144 0.000 1.042 281 D CA -0.452 53.564 54.000 0.026 0.000 0.841 281 D CB 2.214 43.015 40.800 0.002 0.000 1.223 281 D HN 0.199 nan 8.370 nan 0.000 0.470 282 Y N 4.214 124.518 120.300 0.006 0.000 2.422 282 Y HA 0.225 4.778 4.550 0.006 0.000 0.344 282 Y C -0.199 175.757 175.900 0.094 0.000 1.097 282 Y CA -0.650 57.462 58.100 0.019 0.000 1.307 282 Y CB 0.286 38.734 38.460 -0.021 0.000 1.102 282 Y HN 0.571 nan 8.280 nan 0.000 0.520 283 R N 3.409 123.799 120.500 -0.183 0.000 3.422 283 R HA -0.225 4.119 4.340 0.006 0.000 0.267 283 R C 1.037 177.317 176.300 -0.033 0.000 1.074 283 R CA 1.088 57.095 56.100 -0.155 0.000 0.718 283 R CB -1.876 28.255 30.300 -0.283 0.000 1.157 283 R HN 1.411 nan 8.270 nan 0.000 0.440 284 G N -1.642 107.131 108.800 -0.044 0.000 2.179 284 G HA2 -0.377 3.587 3.960 0.006 0.000 0.260 284 G HA3 -0.377 3.587 3.960 0.006 0.000 0.260 284 G C -0.048 174.751 174.900 -0.168 0.000 0.977 284 G CA 0.523 45.550 45.100 -0.122 0.000 0.641 284 G HN 0.447 nan 8.290 nan 0.000 0.533 285 Y N 0.559 120.797 120.300 -0.102 0.000 2.334 285 Y HA 0.621 5.174 4.550 0.006 0.000 0.328 285 Y C 0.653 176.526 175.900 -0.044 0.000 1.130 285 Y CA -0.698 57.357 58.100 -0.075 0.000 1.163 285 Y CB 1.324 39.755 38.460 -0.049 0.000 1.207 285 Y HN 0.129 nan 8.280 nan 0.000 0.471 286 Q N 1.769 121.619 119.800 0.085 0.000 2.271 286 Q HA 0.559 4.903 4.340 0.006 0.000 0.258 286 Q C -1.246 174.644 176.000 -0.183 0.000 0.936 286 Q CA -0.613 55.126 55.803 -0.106 0.000 0.909 286 Q CB 1.893 30.531 28.738 -0.166 0.000 1.253 286 Q HN 0.420 nan 8.270 nan 0.000 0.440 287 V N 3.903 123.623 119.914 -0.323 0.000 2.350 287 V HA 0.390 4.514 4.120 0.006 0.000 0.285 287 V C -1.247 174.632 176.094 -0.358 0.000 1.014 287 V CA -0.778 61.394 62.300 -0.213 0.000 0.831 287 V CB 0.214 31.975 31.823 -0.104 0.000 1.000 287 V HN 0.655 nan 8.190 nan 0.000 0.433 288 Y N 2.622 122.927 120.300 0.010 0.000 2.360 288 Y HA 0.737 5.291 4.550 0.007 0.000 0.337 288 Y C 0.620 176.492 175.900 -0.046 0.000 1.039 288 Y CA -0.103 57.982 58.100 -0.025 0.000 1.109 288 Y CB 2.171 40.621 38.460 -0.016 0.000 1.201 288 Y HN 0.603 nan 8.280 nan 0.000 0.458 289 S N 1.761 117.500 115.700 0.065 0.000 2.794 289 S HA 0.597 5.071 4.470 0.006 0.000 0.299 289 S C -1.222 173.327 174.600 -0.086 0.000 1.179 289 S CA -0.829 57.359 58.200 -0.020 0.000 0.838 289 S CB 1.004 64.163 63.200 -0.068 0.000 1.206 289 S HN 0.606 nan 8.310 nan 0.000 0.523 290 M N 2.977 122.484 119.600 -0.155 0.000 2.188 290 M HA 0.448 4.932 4.480 0.006 0.000 0.354 290 M C -2.466 173.615 176.300 -0.364 0.000 1.342 290 M CA -1.601 53.523 55.300 -0.294 0.000 1.117 290 M CB 0.721 33.057 32.600 -0.441 0.000 1.670 290 M HN 0.263 nan 8.290 nan 0.000 0.466 291 P HA 0.240 nan 4.420 nan 0.000 0.274 291 P C -2.654 174.347 177.300 -0.499 0.000 1.260 291 P CA -0.922 61.938 63.100 -0.400 0.000 0.793 291 P CB -0.506 31.016 31.700 -0.296 0.000 1.048 292 P HA -0.012 nan 4.420 nan 0.000 0.264 292 P C -1.851 175.285 177.300 -0.273 0.000 1.179 292 P CA -0.282 62.557 63.100 -0.434 0.000 0.763 292 P CB -0.807 30.646 31.700 -0.412 0.000 0.806 293 P HA -0.027 nan 4.420 nan 0.000 0.244 293 P C 0.169 177.474 177.300 0.008 0.000 1.211 293 P CA 0.681 63.789 63.100 0.013 0.000 0.760 293 P CB 0.031 31.843 31.700 0.187 0.000 0.961 294 S N 0.695 116.180 115.700 -0.359 0.000 2.510 294 S HA 0.167 4.640 4.470 0.006 0.000 0.279 294 S C 1.080 175.561 174.600 -0.198 0.000 1.284 294 S CA -0.300 57.760 58.200 -0.233 0.000 1.059 294 S CB -0.094 62.830 63.200 -0.459 0.000 0.901 294 S HN 0.157 nan 8.310 nan 0.000 0.491 295 S N 3.166 118.899 115.700 0.055 0.000 2.573 295 S HA 0.380 4.854 4.470 0.006 0.000 0.244 295 S C 0.991 175.715 174.600 0.207 0.000 0.984 295 S CA -0.073 58.285 58.200 0.262 0.000 1.001 295 S CB 0.392 63.855 63.200 0.438 0.000 0.788 295 S HN 0.818 nan 8.310 nan 0.000 0.456 296 G N 1.038 109.868 108.800 0.049 0.000 2.831 296 G HA2 0.391 4.354 3.960 0.006 0.000 0.200 296 G HA3 0.391 4.354 3.960 0.006 0.000 0.200 296 G C 1.176 176.055 174.900 -0.036 0.000 1.130 296 G CA 0.302 45.421 45.100 0.032 0.000 0.678 296 G HN 0.495 nan 8.290 nan 0.000 0.795 297 G N 1.689 110.411 108.800 -0.130 0.000 2.491 297 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 297 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 297 G C 1.761 176.532 174.900 -0.215 0.000 1.180 297 G CA 1.137 46.133 45.100 -0.174 0.000 0.774 297 G HN 0.379 nan 8.290 nan 0.000 0.562 298 I N 0.065 120.431 120.570 -0.340 0.000 2.194 298 I HA -0.234 3.940 4.170 0.006 0.000 0.246 298 I C 2.450 178.321 176.117 -0.410 0.000 1.093 298 I CA 1.337 62.355 61.300 -0.470 0.000 1.355 298 I CB -0.183 37.339 38.000 -0.798 0.000 1.046 298 I HN 0.272 nan 8.210 nan 0.000 0.413 299 H N -0.535 118.466 119.070 -0.115 0.000 2.562 299 H HA 0.146 4.705 4.556 0.006 0.000 0.267 299 H C 2.332 177.600 175.328 -0.100 0.000 0.959 299 H CA 0.659 56.655 56.048 -0.087 0.000 1.204 299 H CB 0.362 30.054 29.762 -0.116 0.000 1.430 299 H HN 0.349 nan 8.280 nan 0.000 0.545 300 I N 0.374 120.930 120.570 -0.023 0.000 2.179 300 I HA -0.232 3.942 4.170 0.006 0.000 0.242 300 I C 2.417 178.472 176.117 -0.103 0.000 1.088 300 I CA 0.869 62.131 61.300 -0.064 0.000 1.357 300 I CB -0.139 37.814 38.000 -0.078 0.000 1.051 300 I HN -0.016 nan 8.210 nan 0.000 0.409 301 V N 0.243 120.087 119.914 -0.117 0.000 2.358 301 V HA -0.305 3.818 4.120 0.006 0.000 0.246 301 V C 2.450 178.493 176.094 -0.085 0.000 1.047 301 V CA 1.905 64.132 62.300 -0.122 0.000 1.035 301 V CB -0.699 31.045 31.823 -0.132 0.000 0.658 301 V HN 0.507 nan 8.190 nan 0.000 0.452 302 Q N -0.152 119.607 119.800 -0.069 0.000 2.077 302 Q HA -0.240 4.104 4.340 0.006 0.000 0.206 302 Q C 2.238 178.249 176.000 0.019 0.000 0.989 302 Q CA 2.329 58.131 55.803 -0.003 0.000 0.853 302 Q CB -0.204 28.555 28.738 0.035 0.000 0.907 302 Q HN 0.643 nan 8.270 nan 0.000 0.418 303 I N 0.472 121.048 120.570 0.010 0.000 2.252 303 I HA -0.300 3.874 4.170 0.006 0.000 0.245 303 I C 2.225 178.318 176.117 -0.040 0.000 1.102 303 I CA 0.820 62.127 61.300 0.011 0.000 1.385 303 I CB -0.184 37.827 38.000 0.018 0.000 1.064 303 I HN 0.251 nan 8.210 nan 0.000 0.414 304 L N 0.530 121.668 121.223 -0.141 0.000 2.131 304 L HA -0.212 4.132 4.340 0.006 0.000 0.210 304 L C 2.242 179.085 176.870 -0.044 0.000 1.092 304 L CA 1.030 55.680 54.840 -0.316 0.000 0.759 304 L CB -0.682 41.046 42.059 -0.552 0.000 0.903 304 L HN 0.329 nan 8.230 nan 0.000 0.435 305 N N 0.315 119.024 118.700 0.015 0.000 2.106 305 N HA -0.123 4.621 4.740 0.006 0.000 0.188 305 N C 1.881 177.455 175.510 0.106 0.000 1.029 305 N CA 1.390 54.487 53.050 0.079 0.000 0.848 305 N CB -0.221 38.292 38.487 0.043 0.000 1.007 305 N HN 0.282 nan 8.380 nan 0.000 0.423 306 I N 0.484 121.109 120.570 0.092 0.000 2.179 306 I HA -0.224 3.950 4.170 0.006 0.000 0.242 306 I C 1.838 178.140 176.117 0.308 0.000 1.088 306 I CA 0.638 62.022 61.300 0.140 0.000 1.357 306 I CB -0.243 37.815 38.000 0.098 0.000 1.051 306 I HN 0.016 nan 8.210 nan 0.000 0.409 307 L N 0.684 122.072 121.223 0.275 0.000 2.081 307 L HA -0.259 4.085 4.340 0.006 0.000 0.212 307 L C 2.513 179.675 176.870 0.486 0.000 1.080 307 L CA 1.773 56.841 54.840 0.380 0.000 0.754 307 L CB -1.037 41.157 42.059 0.225 0.000 0.893 307 L HN 0.330 nan 8.230 nan 0.000 0.433 308 E N -0.416 120.043 120.200 0.432 0.000 2.130 308 E HA -0.252 4.102 4.350 0.006 0.000 0.196 308 E C 1.542 178.202 176.600 0.100 0.000 0.998 308 E CA 1.294 57.849 56.400 0.258 0.000 0.806 308 E CB -0.023 29.799 29.700 0.204 0.000 0.738 308 E HN 0.552 nan 8.360 nan 0.000 0.459 309 N N -0.331 118.400 118.700 0.051 0.000 2.609 309 N HA -0.065 4.679 4.740 0.006 0.000 0.190 309 N C -0.596 174.627 175.510 -0.479 0.000 1.157 309 N CA 0.727 53.630 53.050 -0.245 0.000 0.918 309 N CB 0.077 38.332 38.487 -0.388 0.000 0.978 309 N HN 0.067 nan 8.380 nan 0.000 0.448 310 F N -0.212 119.782 119.950 0.073 0.000 2.561 310 F HA 0.210 4.740 4.527 0.006 0.000 0.321 310 F C 0.637 176.464 175.800 0.044 0.000 1.065 310 F CA -1.316 56.748 58.000 0.107 0.000 0.934 310 F CB 1.201 40.336 39.000 0.225 0.000 1.215 310 F HN -0.285 nan 8.300 nan 0.000 0.471 311 D N 2.558 123.035 120.400 0.127 0.000 2.619 311 D HA 0.116 4.760 4.640 0.006 0.000 0.224 311 D C 1.284 177.518 176.300 -0.111 0.000 1.133 311 D CA 0.137 54.102 54.000 -0.058 0.000 1.017 311 D CB 0.222 40.919 40.800 -0.170 0.000 1.077 311 D HN 0.332 nan 8.370 nan 0.000 0.503 312 M N 1.020 120.709 119.600 0.149 0.000 2.089 312 M HA -0.217 4.267 4.480 0.006 0.000 0.257 312 M C 1.990 178.474 176.300 0.306 0.000 1.071 312 M CA 1.316 56.809 55.300 0.321 0.000 1.096 312 M CB -0.745 32.030 32.600 0.291 0.000 1.330 312 M HN 0.301 nan 8.290 nan 0.000 0.403 313 K N 0.689 121.201 120.400 0.187 0.000 2.074 313 K HA -0.219 4.105 4.320 0.006 0.000 0.209 313 K C 2.011 178.670 176.600 0.098 0.000 1.048 313 K CA 1.480 57.886 56.287 0.199 0.000 0.926 313 K CB -0.397 32.162 32.500 0.097 0.000 0.713 313 K HN 0.267 nan 8.250 nan 0.000 0.444 314 K N -0.018 120.343 120.400 -0.065 0.000 2.063 314 K HA -0.195 4.129 4.320 0.006 0.000 0.208 314 K C 2.167 178.716 176.600 -0.085 0.000 1.048 314 K CA 1.566 57.766 56.287 -0.145 0.000 0.928 314 K CB -0.265 32.057 32.500 -0.296 0.000 0.713 314 K HN 0.120 nan 8.250 nan 0.000 0.442 315 Y N -0.300 120.057 120.300 0.096 0.000 2.089 315 Y HA 0.017 4.570 4.550 0.005 0.000 0.282 315 Y C 1.526 177.425 175.900 -0.003 0.000 1.139 315 Y CA 1.221 59.350 58.100 0.048 0.000 1.123 315 Y CB -0.814 37.679 38.460 0.056 0.000 0.980 315 Y HN 0.370 nan 8.280 nan 0.000 0.493 316 G N -0.858 108.024 108.800 0.136 0.000 2.697 316 G HA2 -0.173 3.790 3.960 0.006 0.000 0.686 316 G HA3 -0.173 3.790 3.960 0.006 0.000 0.686 316 G C -0.780 173.852 174.900 -0.446 0.000 1.179 316 G CA -0.744 44.290 45.100 -0.110 0.000 0.765 316 G HN 0.283 nan 8.290 nan 0.000 0.649 317 F N 2.032 121.379 119.950 -1.006 0.000 2.629 317 F HA 0.376 4.906 4.527 0.004 0.000 0.377 317 F C 1.626 177.277 175.800 -0.248 0.000 1.101 317 F CA 2.047 59.534 58.000 -0.856 0.000 1.301 317 F CB 0.688 39.405 39.000 -0.471 0.000 1.062 317 F HN 2.268 nan 8.300 nan 0.000 0.583 318 G N 3.669 111.910 108.800 -0.933 0.000 2.198 318 G HA2 -0.253 3.711 3.960 0.006 0.000 0.260 318 G HA3 -0.253 3.711 3.960 0.006 0.000 0.260 318 G C 0.063 174.798 174.900 -0.275 0.000 1.025 318 G CA 0.370 45.140 45.100 -0.551 0.000 0.769 318 G HN 1.217 nan 8.290 nan 0.000 0.507 319 S N -1.299 114.232 115.700 -0.281 0.000 2.646 319 S HA 0.809 5.283 4.470 0.006 0.000 0.276 319 S C 1.607 176.038 174.600 -0.283 0.000 1.222 319 S CA 0.332 58.414 58.200 -0.196 0.000 1.014 319 S CB 2.043 65.179 63.200 -0.105 0.000 0.991 319 S HN 1.575 nan 8.310 nan 0.000 0.533 320 A N 1.149 123.826 122.820 -0.238 0.000 1.930 320 A HA -0.049 4.275 4.320 0.006 0.000 0.217 320 A C 1.698 179.093 177.584 -0.316 0.000 1.175 320 A CA 1.602 53.474 52.037 -0.274 0.000 0.627 320 A CB -1.013 17.869 19.000 -0.196 0.000 0.815 320 A HN 0.861 nan 8.150 nan 0.000 0.443 321 D N 0.203 120.405 120.400 -0.329 0.000 2.084 321 D HA -0.055 4.589 4.640 0.006 0.000 0.194 321 D C 2.325 178.254 176.300 -0.620 0.000 0.990 321 D CA 1.708 55.380 54.000 -0.546 0.000 0.826 321 D CB -0.567 39.796 40.800 -0.730 0.000 0.971 321 D HN 0.377 nan 8.370 nan 0.000 0.453 322 A N 0.558 123.132 122.820 -0.410 0.000 1.883 322 A HA -0.205 4.119 4.320 0.006 0.000 0.217 322 A C 2.296 179.759 177.584 -0.202 0.000 1.186 322 A CA 1.757 53.700 52.037 -0.157 0.000 0.624 322 A CB -0.594 18.436 19.000 0.050 0.000 0.822 322 A HN 0.182 nan 8.150 nan 0.000 0.444 323 M N -1.669 117.692 119.600 -0.399 0.000 2.156 323 M HA -0.153 4.331 4.480 0.006 0.000 0.264 323 M C 2.478 178.535 176.300 -0.405 0.000 1.067 323 M CA 1.881 56.782 55.300 -0.665 0.000 1.131 323 M CB -0.285 31.683 32.600 -1.053 0.000 1.368 323 M HN 0.586 nan 8.290 nan 0.000 0.416 324 Q N 1.337 120.930 119.800 -0.345 0.000 2.061 324 Q HA -0.148 4.196 4.340 0.006 0.000 0.204 324 Q C 1.602 177.473 176.000 -0.215 0.000 0.984 324 Q CA 1.942 57.595 55.803 -0.251 0.000 0.846 324 Q CB -0.397 28.196 28.738 -0.242 0.000 0.902 324 Q HN 0.553 nan 8.270 nan 0.000 0.421 325 I N -0.454 119.942 120.570 -0.290 0.000 2.226 325 I HA -0.273 3.901 4.170 0.006 0.000 0.245 325 I C 2.410 178.403 176.117 -0.207 0.000 1.100 325 I CA 1.223 62.303 61.300 -0.367 0.000 1.374 325 I CB -0.241 37.367 38.000 -0.655 0.000 1.057 325 I HN 0.356 nan 8.210 nan 0.000 0.413 326 M N 0.027 119.595 119.600 -0.054 0.000 2.132 326 M HA -0.154 4.330 4.480 0.006 0.000 0.263 326 M C 2.579 178.955 176.300 0.128 0.000 1.065 326 M CA 1.783 57.141 55.300 0.096 0.000 1.122 326 M CB -0.386 32.396 32.600 0.303 0.000 1.365 326 M HN 0.313 nan 8.290 nan 0.000 0.411 327 A N 0.444 123.362 122.820 0.163 0.000 1.873 327 A HA -0.197 4.127 4.320 0.006 0.000 0.218 327 A C 1.980 179.530 177.584 -0.057 0.000 1.193 327 A CA 1.727 53.828 52.037 0.106 0.000 0.629 327 A CB -0.728 18.306 19.000 0.057 0.000 0.826 327 A HN 0.409 nan 8.150 nan 0.000 0.447 328 E N -0.164 119.990 120.200 -0.078 0.000 2.058 328 E HA -0.205 4.149 4.350 0.006 0.000 0.194 328 E C 2.416 179.086 176.600 0.118 0.000 0.997 328 E CA 1.358 57.739 56.400 -0.033 0.000 0.801 328 E CB -0.776 28.938 29.700 0.023 0.000 0.746 328 E HN 0.574 nan 8.360 nan 0.000 0.450 329 A N 1.535 124.406 122.820 0.086 0.000 1.892 329 A HA -0.269 4.055 4.320 0.006 0.000 0.218 329 A C 2.083 179.762 177.584 0.157 0.000 1.188 329 A CA 2.058 54.165 52.037 0.116 0.000 0.631 329 A CB -0.666 18.366 19.000 0.054 0.000 0.822 329 A HN 0.279 nan 8.150 nan 0.000 0.447 330 E N -0.569 119.715 120.200 0.140 0.000 2.110 330 E HA -0.214 4.140 4.350 0.006 0.000 0.193 330 E C 2.105 178.876 176.600 0.286 0.000 0.988 330 E CA 1.373 57.914 56.400 0.236 0.000 0.804 330 E CB -0.146 29.666 29.700 0.187 0.000 0.745 330 E HN 0.696 nan 8.360 nan 0.000 0.458 331 K N 0.376 120.834 120.400 0.096 0.000 2.009 331 K HA -0.203 4.121 4.320 0.006 0.000 0.210 331 K C 1.913 178.558 176.600 0.076 0.000 1.049 331 K CA 1.469 57.766 56.287 0.017 0.000 0.929 331 K CB -0.195 32.098 32.500 -0.346 0.000 0.714 331 K HN 0.113 nan 8.250 nan 0.000 0.440 332 Y N 0.441 120.751 120.300 0.018 0.000 2.274 332 Y HA -0.166 4.388 4.550 0.006 0.000 0.290 332 Y C 2.325 178.222 175.900 -0.005 0.000 1.145 332 Y CA 1.333 59.418 58.100 -0.025 0.000 1.203 332 Y CB -0.286 38.154 38.460 -0.033 0.000 0.984 332 Y HN 0.262 nan 8.280 nan 0.000 0.533 333 A N -0.822 122.134 122.820 0.228 0.000 1.855 333 A HA -0.199 4.125 4.320 0.006 0.000 0.215 333 A C 1.863 179.479 177.584 0.053 0.000 1.191 333 A CA 1.424 53.574 52.037 0.189 0.000 0.613 333 A CB -1.339 17.769 19.000 0.180 0.000 0.829 333 A HN 0.501 nan 8.150 nan 0.000 0.442 334 Y N 0.188 120.488 120.300 -0.000 0.000 2.315 334 Y HA -0.178 4.376 4.550 0.006 0.000 0.288 334 Y C 2.822 178.590 175.900 -0.220 0.000 1.154 334 Y CA 1.061 59.150 58.100 -0.019 0.000 1.229 334 Y CB -0.264 38.309 38.460 0.189 0.000 0.980 334 Y HN 0.362 nan 8.280 nan 0.000 0.540 335 A N -0.136 122.445 122.820 -0.399 0.000 1.930 335 A HA -0.167 4.157 4.320 0.006 0.000 0.217 335 A C 1.874 179.094 177.584 -0.607 0.000 1.175 335 A CA 1.900 53.207 52.037 -1.217 0.000 0.627 335 A CB -0.508 17.850 19.000 -1.070 0.000 0.815 335 A HN 0.331 nan 8.150 nan 0.000 0.443 336 D N -0.657 119.621 120.400 -0.204 0.000 2.097 336 D HA -0.132 4.512 4.640 0.006 0.000 0.197 336 D C 2.030 178.373 176.300 0.073 0.000 0.984 336 D CA 1.188 55.195 54.000 0.011 0.000 0.826 336 D CB -0.419 40.528 40.800 0.246 0.000 0.973 336 D HN 0.489 nan 8.370 nan 0.000 0.460 337 R N 1.088 121.576 120.500 -0.020 0.000 2.154 337 R HA -0.199 4.145 4.340 0.006 0.000 0.248 337 R C 2.193 178.467 176.300 -0.043 0.000 1.155 337 R CA 1.816 57.843 56.100 -0.122 0.000 0.979 337 R CB -0.121 29.841 30.300 -0.563 0.000 0.869 337 R HN 0.218 nan 8.270 nan 0.000 0.452 338 S N 0.351 116.033 115.700 -0.028 0.000 2.372 338 S HA -0.203 4.271 4.470 0.006 0.000 0.227 338 S C 1.663 176.212 174.600 -0.085 0.000 1.044 338 S CA 1.435 59.665 58.200 0.050 0.000 1.050 338 S CB -0.336 62.976 63.200 0.187 0.000 0.901 338 S HN 0.412 nan 8.310 nan 0.000 0.447 339 E N 0.863 120.916 120.200 -0.245 0.000 2.072 339 E HA -0.085 4.269 4.350 0.006 0.000 0.191 339 E C 1.856 178.119 176.600 -0.560 0.000 0.985 339 E CA 1.217 57.362 56.400 -0.425 0.000 0.801 339 E CB -0.478 28.856 29.700 -0.611 0.000 0.750 339 E HN 0.838 nan 8.360 nan 0.000 0.452 340 Y N 0.299 120.310 120.300 -0.482 0.000 2.616 340 Y HA 0.068 4.621 4.550 0.006 0.000 0.296 340 Y C 0.955 176.504 175.900 -0.584 0.000 1.154 340 Y CA 0.083 57.681 58.100 -0.836 0.000 1.325 340 Y CB -0.344 36.918 38.460 -1.997 0.000 1.007 340 Y HN -0.092 nan 8.280 nan 0.000 0.542 348 K N 1.584 121.982 120.400 -0.004 0.000 2.511 348 K HA 0.713 5.037 4.320 0.006 0.000 0.277 348 K C -0.105 176.487 176.600 -0.013 0.000 1.025 348 K CA 1.131 57.419 56.287 0.001 0.000 1.112 348 K CB -0.126 32.369 32.500 -0.009 0.000 0.859 348 K HN 2.582 nan 8.250 nan 0.000 0.485 349 V N 3.194 123.123 119.914 0.025 0.000 2.487 349 V HA 0.613 4.737 4.120 0.006 0.000 0.298 349 V C -2.084 174.075 176.094 0.108 0.000 1.028 349 V CA -2.460 59.865 62.300 0.042 0.000 0.860 349 V CB 1.399 33.221 31.823 -0.003 0.000 0.991 349 V HN 0.812 nan 8.190 nan 0.000 0.427 350 P HA -0.157 nan 4.420 nan 0.000 0.267 350 P C -0.380 176.997 177.300 0.128 0.000 1.145 350 P CA 0.343 63.535 63.100 0.155 0.000 0.753 350 P CB 0.159 31.902 31.700 0.071 0.000 0.748 351 W N 3.777 124.969 121.300 -0.179 0.000 2.231 351 W HA 0.058 4.722 4.660 0.006 0.000 0.341 351 W C 1.626 177.933 176.519 -0.353 0.000 1.298 351 W CA 0.469 57.428 57.345 -0.642 0.000 1.266 351 W CB -0.110 28.955 29.460 -0.658 0.000 1.172 351 W HN 0.682 nan 8.180 nan 0.000 0.568 352 Q N 1.842 121.523 119.800 -0.198 0.000 3.689 352 Q HA -0.254 4.090 4.340 0.006 0.000 0.191 352 Q C 1.304 177.209 176.000 -0.158 0.000 0.765 352 Q CA 1.204 56.855 55.803 -0.254 0.000 1.068 352 Q CB -1.573 27.023 28.738 -0.236 0.000 0.826 352 Q HN 0.580 nan 8.270 nan 0.000 1.104 353 A N 0.266 123.019 122.820 -0.111 0.000 2.209 353 A HA 0.100 4.424 4.320 0.006 0.000 0.212 353 A C 1.410 178.918 177.584 -0.126 0.000 1.158 353 A CA 0.900 52.879 52.037 -0.098 0.000 0.742 353 A CB -0.072 18.881 19.000 -0.079 0.000 0.790 353 A HN 0.273 nan 8.150 nan 0.000 0.472 354 L N 0.220 121.358 121.223 -0.141 0.000 2.622 354 L HA -0.030 4.314 4.340 0.006 0.000 0.233 354 L C 2.176 179.026 176.870 -0.033 0.000 1.156 354 L CA 1.836 56.608 54.840 -0.113 0.000 0.866 354 L CB -0.536 41.462 42.059 -0.102 0.000 0.980 354 L HN 0.538 nan 8.230 nan 0.000 0.448 355 T N -4.018 110.492 114.554 -0.074 0.000 3.273 355 T HA 0.049 4.403 4.350 0.006 0.000 0.254 355 T C 0.735 175.436 174.700 0.002 0.000 1.002 355 T CA -0.462 61.611 62.100 -0.045 0.000 0.913 355 T CB -0.752 68.057 68.868 -0.098 0.000 1.056 355 T HN 0.185 nan 8.240 nan 0.000 0.576 356 N N 1.823 120.550 118.700 0.046 0.000 2.401 356 N HA 0.118 4.862 4.740 0.006 0.000 0.255 356 N C 0.904 176.475 175.510 0.101 0.000 1.110 356 N CA -0.207 52.880 53.050 0.062 0.000 0.949 356 N CB 0.879 39.398 38.487 0.053 0.000 1.110 356 N HN 0.353 nan 8.380 nan 0.000 0.490 357 K N 2.604 123.034 120.400 0.050 0.000 2.211 357 K HA -0.136 4.188 4.320 0.006 0.000 0.204 357 K C 1.567 178.186 176.600 0.031 0.000 1.047 357 K CA 1.357 57.666 56.287 0.037 0.000 0.935 357 K CB 0.088 32.599 32.500 0.017 0.000 0.728 357 K HN 0.604 nan 8.250 nan 0.000 0.452 358 A N 0.512 123.358 122.820 0.044 0.000 1.930 358 A HA -0.153 4.171 4.320 0.006 0.000 0.215 358 A C 1.985 179.603 177.584 0.057 0.000 1.176 358 A CA 0.787 52.843 52.037 0.033 0.000 0.632 358 A CB -0.546 18.474 19.000 0.034 0.000 0.819 358 A HN 0.362 nan 8.150 nan 0.000 0.445 359 Y N 0.952 121.239 120.300 -0.021 0.000 2.145 359 Y HA -0.128 4.426 4.550 0.007 0.000 0.286 359 Y C 2.608 178.492 175.900 -0.027 0.000 1.145 359 Y CA 1.243 59.331 58.100 -0.020 0.000 1.148 359 Y CB -0.635 37.818 38.460 -0.011 0.000 0.981 359 Y HN 0.295 nan 8.280 nan 0.000 0.507 360 A N 0.495 123.268 122.820 -0.079 0.000 1.940 360 A HA -0.197 4.127 4.320 0.006 0.000 0.219 360 A C 2.308 179.808 177.584 -0.141 0.000 1.176 360 A CA 1.810 53.765 52.037 -0.136 0.000 0.631 360 A CB -0.671 18.326 19.000 -0.005 0.000 0.814 360 A HN 0.351 nan 8.150 nan 0.000 0.446 361 K N 0.554 120.898 120.400 -0.094 0.000 2.147 361 K HA -0.125 4.199 4.320 0.006 0.000 0.205 361 K C 2.351 178.870 176.600 -0.135 0.000 1.049 361 K CA 1.710 57.938 56.287 -0.098 0.000 0.936 361 K CB -0.289 32.171 32.500 -0.067 0.000 0.722 361 K HN 0.676 nan 8.250 nan 0.000 0.446 362 S N 0.748 116.344 115.700 -0.172 0.000 2.377 362 S HA -0.137 4.337 4.470 0.006 0.000 0.223 362 S C 2.099 176.544 174.600 -0.258 0.000 1.030 362 S CA 0.948 59.039 58.200 -0.181 0.000 0.970 362 S CB -0.589 62.523 63.200 -0.147 0.000 0.830 362 S HN 0.376 nan 8.310 nan 0.000 0.473 363 I N 1.477 121.809 120.570 -0.397 0.000 2.676 363 I HA 0.250 4.423 4.170 0.006 0.000 0.259 363 I C 2.279 178.190 176.117 -0.344 0.000 1.194 363 I CA 0.966 61.965 61.300 -0.501 0.000 1.473 363 I CB -0.699 36.899 38.000 -0.669 0.000 1.096 363 I HN 0.278 nan 8.210 nan 0.000 0.443 364 A N 0.954 123.670 122.820 -0.172 0.000 1.898 364 A HA -0.164 4.159 4.320 0.006 0.000 0.216 364 A C 1.955 179.544 177.584 0.008 0.000 1.181 364 A CA 1.945 53.988 52.037 0.010 0.000 0.620 364 A CB -0.851 18.128 19.000 -0.035 0.000 0.819 364 A HN 0.536 nan 8.150 nan 0.000 0.442 365 D N -0.928 119.423 120.400 -0.082 0.000 2.219 365 D HA -0.129 4.515 4.640 0.006 0.000 0.205 365 D C 1.947 178.222 176.300 -0.041 0.000 0.970 365 D CA 1.176 55.142 54.000 -0.058 0.000 0.851 365 D CB -0.234 40.523 40.800 -0.073 0.000 0.943 365 D HN 0.679 nan 8.370 nan 0.000 0.488 366 Q N 0.236 119.974 119.800 -0.103 0.000 2.245 366 Q HA -0.035 4.309 4.340 0.006 0.000 0.201 366 Q C 1.111 177.089 176.000 -0.036 0.000 0.955 366 Q CA 0.144 55.884 55.803 -0.105 0.000 0.870 366 Q CB 0.151 28.746 28.738 -0.239 0.000 0.945 366 Q HN 0.365 nan 8.270 nan 0.000 0.461 367 I N -0.588 119.962 120.570 -0.033 0.000 3.138 367 I HA 0.157 4.331 4.170 0.006 0.000 0.288 367 I C -1.238 174.937 176.117 0.097 0.000 1.148 367 I CA -0.452 60.899 61.300 0.084 0.000 1.315 367 I CB 0.851 38.903 38.000 0.086 0.000 1.426 367 I HN 0.026 nan 8.210 nan 0.000 0.615 368 D N 3.389 123.832 120.400 0.072 0.000 2.328 368 D HA 0.235 4.878 4.640 0.006 0.000 0.243 368 D C 0.634 176.935 176.300 0.002 0.000 1.324 368 D CA -0.486 53.541 54.000 0.046 0.000 0.966 368 D CB 0.793 41.620 40.800 0.044 0.000 1.324 368 D HN 0.462 nan 8.370 nan 0.000 0.549 369 I N 1.049 121.619 120.570 0.000 0.000 2.381 369 I HA -0.244 3.929 4.170 0.006 0.000 0.255 369 I C 0.425 176.495 176.117 -0.079 0.000 1.140 369 I CA 1.482 62.744 61.300 -0.064 0.000 1.404 369 I CB -0.109 37.872 38.000 -0.032 0.000 1.075 369 I HN 0.538 nan 8.210 nan 0.000 0.433 370 N N -0.160 118.514 118.700 -0.042 0.000 2.197 370 N HA 0.057 4.800 4.740 0.006 0.000 0.228 370 N C -0.049 175.440 175.510 -0.035 0.000 1.212 370 N CA 0.037 53.061 53.050 -0.043 0.000 0.883 370 N CB 1.055 39.526 38.487 -0.026 0.000 1.107 370 N HN 0.110 nan 8.380 nan 0.000 0.519 371 K N 1.411 121.793 120.400 -0.031 0.000 2.762 371 K HA 0.259 4.583 4.320 0.006 0.000 0.272 371 K C -1.346 175.240 176.600 -0.024 0.000 1.093 371 K CA -0.240 56.033 56.287 -0.023 0.000 1.048 371 K CB 1.390 33.886 32.500 -0.007 0.000 1.304 371 K HN -0.017 nan 8.250 nan 0.000 0.511 372 A N 4.022 126.817 122.820 -0.041 0.000 2.546 372 A HA 0.091 4.415 4.320 0.006 0.000 0.243 372 A C 0.046 177.606 177.584 -0.041 0.000 1.063 372 A CA 0.414 52.420 52.037 -0.052 0.000 0.757 372 A CB 0.191 19.153 19.000 -0.064 0.000 0.991 372 A HN 0.553 nan 8.150 nan 0.000 0.503 373 K N 3.318 123.687 120.400 -0.051 0.000 2.312 373 K HA 0.229 4.553 4.320 0.006 0.000 0.287 373 K C -2.564 173.992 176.600 -0.073 0.000 1.062 373 K CA -1.461 54.794 56.287 -0.053 0.000 0.934 373 K CB 0.625 33.081 32.500 -0.074 0.000 1.027 373 K HN 0.405 nan 8.250 nan 0.000 0.478 374 P HA 0.002 nan 4.420 nan 0.000 0.265 374 P C 0.184 177.480 177.300 -0.006 0.000 1.193 374 P CA 0.298 63.389 63.100 -0.015 0.000 0.765 374 P CB 0.652 32.351 31.700 -0.002 0.000 0.823 375 S N 1.306 117.028 115.700 0.037 0.000 2.428 375 S HA -0.120 4.354 4.470 0.006 0.000 0.230 375 S C 1.857 176.584 174.600 0.212 0.000 1.014 375 S CA 1.483 59.774 58.200 0.153 0.000 0.957 375 S CB -0.627 62.689 63.200 0.193 0.000 0.784 375 S HN 0.657 nan 8.310 nan 0.000 0.499 376 S N 2.534 118.288 115.700 0.091 0.000 2.419 376 S HA -0.155 4.319 4.470 0.006 0.000 0.233 376 S C 1.426 176.087 174.600 0.101 0.000 1.016 376 S CA 1.045 59.295 58.200 0.084 0.000 0.974 376 S CB -0.477 62.737 63.200 0.023 0.000 0.786 376 S HN 0.819 nan 8.310 nan 0.000 0.492 377 E N 0.295 120.538 120.200 0.070 0.000 2.444 377 E HA 0.307 4.661 4.350 0.006 0.000 0.191 377 E C 1.290 177.917 176.600 0.045 0.000 1.041 377 E CA -0.143 56.288 56.400 0.052 0.000 0.883 377 E CB -0.197 29.522 29.700 0.031 0.000 1.024 377 E HN 0.547 nan 8.360 nan 0.000 0.470 378 I N -0.127 120.477 120.570 0.056 0.000 2.810 378 I HA 0.100 4.273 4.170 0.006 0.000 0.262 378 I C 2.087 178.195 176.117 -0.015 0.000 1.131 378 I CA 0.288 61.580 61.300 -0.013 0.000 1.453 378 I CB 0.336 38.244 38.000 -0.153 0.000 1.161 378 I HN 0.017 nan 8.210 nan 0.000 0.444 379 R N -0.445 120.102 120.500 0.078 0.000 2.876 379 R HA 0.335 4.679 4.340 0.006 0.000 0.096 379 R C -2.012 174.405 176.300 0.196 0.000 0.685 379 R CA -0.554 55.579 56.100 0.055 0.000 0.490 379 R CB 0.052 30.221 30.300 -0.217 0.000 0.464 379 R HN -0.067 nan 8.270 nan 0.000 0.332 380 P HA 0.349 nan 4.420 nan 0.000 0.318 380 P C -0.801 176.642 177.300 0.237 0.000 1.315 380 P CA -0.085 63.145 63.100 0.217 0.000 0.821 380 P CB 0.386 32.172 31.700 0.143 0.000 2.031 381 G N -1.460 107.400 108.800 0.100 0.000 4.956 381 G HA2 0.513 4.476 3.960 0.006 0.000 0.290 381 G HA3 0.513 4.476 3.960 0.006 0.000 0.290 381 G C -0.220 174.648 174.900 -0.052 0.000 1.352 381 G CA -0.199 44.865 45.100 -0.060 0.000 0.983 381 G HN 0.581 nan 8.290 nan 0.000 0.581 382 K N -0.086 120.340 120.400 0.044 0.000 2.285 382 K HA 0.801 5.125 4.320 0.006 0.000 0.286 382 K C 0.184 176.787 176.600 0.005 0.000 1.072 382 K CA 0.014 56.340 56.287 0.065 0.000 0.913 382 K CB 0.368 32.960 32.500 0.153 0.000 1.067 382 K HN 1.334 nan 8.250 nan 0.000 0.479 383 L N 1.909 123.119 121.223 -0.023 0.000 2.385 383 L HA 0.714 5.058 4.340 0.006 0.000 0.281 383 L C 1.047 177.934 176.870 0.028 0.000 1.106 383 L CA -0.440 54.380 54.840 -0.033 0.000 0.856 383 L CB -0.793 41.248 42.059 -0.030 0.000 1.186 383 L HN 1.301 nan 8.230 nan 0.000 0.453 384 A N 4.861 127.711 122.820 0.049 0.000 2.566 384 A HA 0.487 4.811 4.320 0.006 0.000 0.245 384 A C -1.115 176.520 177.584 0.084 0.000 1.056 384 A CA -0.652 51.441 52.037 0.094 0.000 0.757 384 A CB -1.030 18.048 19.000 0.131 0.000 0.979 384 A HN 0.936 nan 8.150 nan 0.000 0.508 385 P HA -0.039 nan 4.420 nan 0.000 0.264 385 P C -0.118 177.253 177.300 0.119 0.000 1.179 385 P CA 0.369 63.531 63.100 0.103 0.000 0.763 385 P CB 0.091 31.846 31.700 0.091 0.000 0.806 386 Y N 1.260 121.582 120.300 0.037 0.000 2.895 386 Y HA 0.207 4.760 4.550 0.006 0.000 0.334 386 Y C 0.569 176.495 175.900 0.043 0.000 1.261 386 Y CA 0.796 58.917 58.100 0.035 0.000 1.560 386 Y CB 0.011 38.486 38.460 0.026 0.000 1.253 386 Y HN 0.524 nan 8.280 nan 0.000 0.582 387 E N 4.821 124.577 120.200 -0.740 0.000 2.281 387 E HA 0.440 4.794 4.350 0.006 0.000 0.266 387 E C -0.677 175.466 176.600 -0.762 0.000 0.893 387 E CA -0.288 55.737 56.400 -0.624 0.000 0.798 387 E CB 1.080 30.651 29.700 -0.215 0.000 1.245 387 E HN 0.787 nan 8.360 nan 0.000 0.410 388 S N 1.232 116.507 115.700 -0.709 0.000 2.589 388 S HA 0.133 4.607 4.470 0.006 0.000 0.265 388 S C 0.564 175.060 174.600 -0.173 0.000 1.342 388 S CA 0.129 58.124 58.200 -0.342 0.000 1.005 388 S CB 0.482 63.615 63.200 -0.113 0.000 0.909 388 S HN 0.574 nan 8.310 nan 0.000 0.555 389 N N 0.905 119.548 118.700 -0.095 0.000 2.336 389 N HA 0.050 4.794 4.740 0.006 0.000 0.177 389 N C 0.224 175.687 175.510 -0.078 0.000 1.018 389 N CA 0.352 53.357 53.050 -0.075 0.000 0.878 389 N CB -0.547 37.911 38.487 -0.049 0.000 0.997 389 N HN 0.597 nan 8.380 nan 0.000 0.433 390 Q N 1.102 120.842 119.800 -0.099 0.000 2.337 390 Q HA 0.498 4.842 4.340 0.006 0.000 0.270 390 Q C -0.809 175.133 176.000 -0.096 0.000 1.002 390 Q CA -0.128 55.601 55.803 -0.123 0.000 0.888 390 Q CB 0.497 29.112 28.738 -0.205 0.000 1.222 390 Q HN 0.356 nan 8.270 nan 0.000 0.400 391 A N 2.387 125.173 122.820 -0.057 0.000 2.415 391 A HA 0.625 4.949 4.320 0.006 0.000 0.294 391 A C -1.189 176.435 177.584 0.065 0.000 1.019 391 A CA -0.118 51.910 52.037 -0.016 0.000 0.603 391 A CB 1.018 20.011 19.000 -0.011 0.000 1.382 391 A HN 0.640 nan 8.150 nan 0.000 0.483 392 T N -0.926 113.717 114.554 0.148 0.000 2.912 392 T HA 0.629 4.983 4.350 0.006 0.000 0.299 392 T C -1.409 173.454 174.700 0.272 0.000 1.052 392 T CA -0.207 62.010 62.100 0.194 0.000 0.996 392 T CB 1.061 70.037 68.868 0.179 0.000 1.070 392 T HN 1.255 nan 8.240 nan 0.000 0.465 393 H N 2.671 121.814 119.070 0.122 0.000 2.529 393 H HA 0.708 5.268 4.556 0.006 0.000 0.348 393 H C -1.170 174.250 175.328 0.153 0.000 1.152 393 H CA -0.387 55.703 56.048 0.070 0.000 1.202 393 H CB 0.936 30.710 29.762 0.020 0.000 1.562 393 H HN 0.695 nan 8.280 nan 0.000 0.515 394 Y N -0.039 119.843 120.300 -0.698 0.000 2.615 394 Y HA 0.752 5.305 4.550 0.006 0.000 0.341 394 Y C -1.388 174.217 175.900 -0.492 0.000 1.089 394 Y CA -1.115 56.728 58.100 -0.427 0.000 1.049 394 Y CB 1.253 39.585 38.460 -0.214 0.000 1.296 394 Y HN 0.539 nan 8.280 nan 0.000 0.470 395 S N 0.880 116.601 115.700 0.036 0.000 2.549 395 S HA 0.816 5.290 4.470 0.006 0.000 0.280 395 S C -1.588 173.069 174.600 0.095 0.000 1.109 395 S CA -0.774 57.453 58.200 0.046 0.000 0.905 395 S CB 2.070 65.341 63.200 0.117 0.000 1.081 395 S HN 0.620 nan 8.310 nan 0.000 0.477 396 V N 2.381 122.340 119.914 0.074 0.000 2.777 396 V HA 0.593 4.717 4.120 0.006 0.000 0.306 396 V C -1.128 174.995 176.094 0.050 0.000 1.112 396 V CA -0.593 61.746 62.300 0.066 0.000 0.917 396 V CB 2.025 33.890 31.823 0.071 0.000 1.018 396 V HN 0.685 nan 8.190 nan 0.000 0.426 397 V N 3.844 123.786 119.914 0.047 0.000 2.638 397 V HA 0.543 4.667 4.120 0.006 0.000 0.306 397 V C -0.665 175.455 176.094 0.043 0.000 1.052 397 V CA -0.643 61.681 62.300 0.040 0.000 0.885 397 V CB 2.193 34.038 31.823 0.037 0.000 0.999 397 V HN 1.082 nan 8.190 nan 0.000 0.424 398 D N 3.796 124.220 120.400 0.040 0.000 2.478 398 D HA 0.265 4.909 4.640 0.006 0.000 0.263 398 D C 1.034 177.347 176.300 0.022 0.000 1.153 398 D CA -0.779 53.251 54.000 0.049 0.000 1.038 398 D CB 0.791 41.623 40.800 0.053 0.000 1.120 398 D HN 0.462 nan 8.370 nan 0.000 0.564 399 K N -0.422 119.989 120.400 0.019 0.000 2.283 399 K HA -0.122 4.202 4.320 0.006 0.000 0.202 399 K C 0.025 176.621 176.600 -0.007 0.000 1.048 399 K CA 1.003 57.278 56.287 -0.021 0.000 0.948 399 K CB -0.129 32.351 32.500 -0.034 0.000 0.742 399 K HN 0.293 nan 8.250 nan 0.000 0.458 400 D N 0.492 120.898 120.400 0.011 0.000 2.333 400 D HA 0.043 4.687 4.640 0.006 0.000 0.208 400 D C 1.121 177.430 176.300 0.014 0.000 0.984 400 D CA 1.255 55.262 54.000 0.012 0.000 0.873 400 D CB 0.659 41.470 40.800 0.018 0.000 0.935 400 D HN 0.551 nan 8.370 nan 0.000 0.521 401 G N 0.951 109.761 108.800 0.017 0.000 2.179 401 G HA2 -0.242 3.722 3.960 0.006 0.000 0.220 401 G HA3 -0.242 3.722 3.960 0.006 0.000 0.220 401 G C -0.033 174.880 174.900 0.022 0.000 0.990 401 G CA -0.378 44.736 45.100 0.024 0.000 0.646 401 G HN 0.330 nan 8.290 nan 0.000 0.517 402 N N 1.082 119.792 118.700 0.016 0.000 2.458 402 N HA 0.494 5.238 4.740 0.006 0.000 0.258 402 N C 0.202 175.718 175.510 0.011 0.000 1.219 402 N CA 0.756 53.809 53.050 0.005 0.000 0.902 402 N CB 0.988 39.478 38.487 0.006 0.000 1.076 402 N HN 0.753 nan 8.380 nan 0.000 0.455 403 A N 1.928 124.748 122.820 0.000 0.000 2.386 403 A HA 0.681 5.005 4.320 0.006 0.000 0.311 403 A C -0.934 176.646 177.584 -0.005 0.000 1.068 403 A CA -0.615 51.429 52.037 0.013 0.000 0.743 403 A CB 1.195 20.213 19.000 0.030 0.000 1.258 403 A HN 0.409 nan 8.150 nan 0.000 0.429 404 V N 0.966 120.883 119.914 0.006 0.000 2.577 404 V HA 0.736 4.860 4.120 0.006 0.000 0.303 404 V C 0.107 176.188 176.094 -0.022 0.000 1.042 404 V CA -0.343 61.951 62.300 -0.010 0.000 0.872 404 V CB 1.499 33.322 31.823 0.001 0.000 0.998 404 V HN 1.358 nan 8.190 nan 0.000 0.423 405 A N 4.397 127.201 122.820 -0.027 0.000 2.318 405 A HA 0.900 5.224 4.320 0.006 0.000 0.317 405 A C -0.953 176.550 177.584 -0.134 0.000 1.159 405 A CA -0.572 51.441 52.037 -0.040 0.000 0.799 405 A CB 1.561 20.649 19.000 0.147 0.000 1.194 405 A HN 0.730 nan 8.150 nan 0.000 0.479 406 V N 2.575 122.177 119.914 -0.518 0.000 2.483 406 V HA 0.574 4.698 4.120 0.006 0.000 0.297 406 V C -0.315 175.509 176.094 -0.450 0.000 1.027 406 V CA -0.348 61.643 62.300 -0.516 0.000 0.855 406 V CB 2.070 33.344 31.823 -0.914 0.000 0.995 406 V HN 0.935 nan 8.190 nan 0.000 0.424 407 T N 5.669 120.207 114.554 -0.026 0.000 2.809 407 T HA 0.703 5.057 4.350 0.006 0.000 0.284 407 T C -0.842 173.906 174.700 0.079 0.000 0.992 407 T CA -0.433 61.732 62.100 0.108 0.000 0.957 407 T CB 0.864 69.860 68.868 0.214 0.000 0.942 407 T HN 0.729 nan 8.240 nan 0.000 0.439 408 Y N -0.218 120.060 120.300 -0.037 0.000 2.655 408 Y HA 0.866 5.419 4.550 0.006 0.000 0.336 408 Y C -0.683 175.191 175.900 -0.043 0.000 1.154 408 Y CA -1.185 56.864 58.100 -0.086 0.000 1.055 408 Y CB 2.034 40.541 38.460 0.078 0.000 1.295 408 Y HN 0.654 nan 8.280 nan 0.000 0.465 409 T N 0.564 115.024 114.554 -0.156 0.000 2.749 409 T HA 0.431 4.785 4.350 0.006 0.000 0.310 409 T C -0.993 173.564 174.700 -0.238 0.000 1.496 409 T CA -0.652 61.315 62.100 -0.221 0.000 1.006 409 T CB 1.479 70.261 68.868 -0.143 0.000 1.457 409 T HN 0.804 nan 8.240 nan 0.000 0.497 410 L N 1.192 122.294 121.223 -0.202 0.000 2.606 410 L HA 0.530 4.874 4.340 0.006 0.000 0.147 410 L C 1.653 178.459 176.870 -0.107 0.000 1.620 410 L CA -0.262 54.495 54.840 -0.138 0.000 3.110 410 L CB -0.201 41.787 42.059 -0.119 0.000 3.027 410 L HN 0.763 nan 8.230 nan 0.000 0.899 411 N N -1.359 117.298 118.700 -0.071 0.000 3.048 411 N HA 0.010 4.754 4.740 0.006 0.000 0.225 411 N C 0.346 175.828 175.510 -0.046 0.000 1.103 411 N CA 0.685 53.706 53.050 -0.049 0.000 1.182 411 N CB -0.228 38.259 38.487 0.000 0.000 1.553 411 N HN 0.603 nan 8.380 nan 0.000 0.584 412 T N -1.313 113.242 114.554 0.001 0.000 2.698 412 T HA 0.224 4.578 4.350 0.006 0.000 0.295 412 T C 0.025 174.675 174.700 -0.083 0.000 1.007 412 T CA -0.299 61.805 62.100 0.006 0.000 0.980 412 T CB -0.083 68.839 68.868 0.090 0.000 1.036 412 T HN 0.187 nan 8.240 nan 0.000 0.526 413 T N 2.077 116.552 114.554 -0.132 0.000 2.769 413 T HA 0.295 4.649 4.350 0.006 0.000 0.293 413 T C -0.099 174.507 174.700 -0.156 0.000 0.931 413 T CA 0.063 61.956 62.100 -0.344 0.000 1.139 413 T CB -0.965 67.589 68.868 -0.523 0.000 0.881 413 T HN 0.632 nan 8.240 nan 0.000 0.532 414 F N 0.853 120.716 119.950 -0.145 0.000 2.840 414 F HA -0.239 4.292 4.527 0.006 0.000 0.310 414 F C 1.629 177.362 175.800 -0.111 0.000 0.688 414 F CA 0.909 58.815 58.000 -0.157 0.000 1.286 414 F CB -2.399 36.490 39.000 -0.186 0.000 1.612 414 F HN 1.084 nan 8.300 nan 0.000 0.335 415 G N 0.684 109.499 108.800 0.024 0.000 2.651 415 G HA2 -0.455 3.509 3.960 0.006 0.000 0.315 415 G HA3 -0.455 3.509 3.960 0.006 0.000 0.315 415 G C 1.150 176.076 174.900 0.043 0.000 1.258 415 G CA 2.105 47.213 45.100 0.014 0.000 1.002 415 G HN 1.146 nan 8.290 nan 0.000 0.551 416 T N -1.086 113.475 114.554 0.012 0.000 2.867 416 T HA 0.310 4.664 4.350 0.006 0.000 0.268 416 T C 2.728 177.427 174.700 -0.002 0.000 1.057 416 T CA 2.300 64.399 62.100 -0.002 0.000 1.136 416 T CB -0.370 68.462 68.868 -0.060 0.000 0.874 416 T HN 2.801 nan 8.240 nan 0.000 0.466 417 G N 0.980 109.765 108.800 -0.025 0.000 2.157 417 G HA2 -0.171 3.793 3.960 0.006 0.000 0.239 417 G HA3 -0.171 3.793 3.960 0.006 0.000 0.239 417 G C -0.094 174.696 174.900 -0.183 0.000 0.982 417 G CA -0.091 44.982 45.100 -0.046 0.000 0.650 417 G HN 0.625 nan 8.290 nan 0.000 0.527 418 I N 1.343 121.716 120.570 -0.328 0.000 2.315 418 I HA 0.469 4.643 4.170 0.006 0.000 0.291 418 I C 0.663 176.689 176.117 -0.153 0.000 1.006 418 I CA -0.814 60.218 61.300 -0.448 0.000 1.265 418 I CB 1.842 39.547 38.000 -0.492 0.000 1.387 418 I HN -0.079 nan 8.210 nan 0.000 0.475 419 V N 6.258 126.131 119.914 -0.069 0.000 2.498 419 V HA 0.392 4.516 4.120 0.006 0.000 0.279 419 V C 0.656 176.737 176.094 -0.022 0.000 1.048 419 V CA -0.650 61.658 62.300 0.014 0.000 0.967 419 V CB 1.429 33.303 31.823 0.085 0.000 0.988 419 V HN 0.840 nan 8.190 nan 0.000 0.473 420 A N 5.322 128.133 122.820 -0.016 0.000 2.544 420 A HA 0.577 4.901 4.320 0.006 0.000 0.301 420 A C 1.249 178.816 177.584 -0.029 0.000 1.368 420 A CA 0.509 52.523 52.037 -0.037 0.000 1.045 420 A CB -0.982 17.986 19.000 -0.054 0.000 1.129 420 A HN 1.747 nan 8.150 nan 0.000 0.540 421 G N 2.033 110.818 108.800 -0.024 0.000 2.627 421 G HA2 -0.287 3.677 3.960 0.006 0.000 0.312 421 G HA3 -0.287 3.677 3.960 0.006 0.000 0.312 421 G C 0.451 175.346 174.900 -0.007 0.000 1.299 421 G CA 0.532 45.622 45.100 -0.016 0.000 0.989 421 G HN 0.704 nan 8.290 nan 0.000 0.547 422 E N 1.333 121.527 120.200 -0.009 0.000 2.311 422 E HA 0.250 4.604 4.350 0.006 0.000 0.198 422 E C 1.974 178.576 176.600 0.005 0.000 1.115 422 E CA 0.823 57.222 56.400 -0.001 0.000 1.140 422 E CB 0.113 29.812 29.700 -0.001 0.000 1.204 422 E HN 0.569 nan 8.360 nan 0.000 0.446 423 S N -1.601 114.102 115.700 0.005 0.000 2.497 423 S HA 0.177 4.651 4.470 0.006 0.000 0.218 423 S C 1.641 176.270 174.600 0.049 0.000 1.023 423 S CA 0.622 58.831 58.200 0.015 0.000 0.913 423 S CB 0.406 63.595 63.200 -0.018 0.000 0.800 423 S HN 0.254 nan 8.310 nan 0.000 0.505 424 G N 1.544 110.375 108.800 0.052 0.000 2.162 424 G HA2 -0.183 3.780 3.960 0.006 0.000 0.260 424 G HA3 -0.183 3.780 3.960 0.006 0.000 0.260 424 G C -0.021 174.961 174.900 0.135 0.000 0.976 424 G CA 0.291 45.440 45.100 0.083 0.000 0.655 424 G HN 0.549 nan 8.290 nan 0.000 0.533 425 I N 1.609 122.247 120.570 0.113 0.000 2.304 425 I HA 0.402 4.576 4.170 0.006 0.000 0.291 425 I C 1.192 177.376 176.117 0.111 0.000 1.018 425 I CA -1.101 60.279 61.300 0.134 0.000 1.260 425 I CB 0.739 38.822 38.000 0.140 0.000 1.390 425 I HN 0.001 nan 8.210 nan 0.000 0.475 426 L N 6.087 127.390 121.223 0.133 0.000 2.461 426 L HA 0.166 4.510 4.340 0.006 0.000 0.272 426 L C -0.201 176.694 176.870 0.041 0.000 1.197 426 L CA -0.153 54.736 54.840 0.081 0.000 0.836 426 L CB 0.559 42.673 42.059 0.091 0.000 1.105 426 L HN 0.393 nan 8.230 nan 0.000 0.477 427 L N 4.540 125.766 121.223 0.004 0.000 2.415 427 L HA 0.303 4.647 4.340 0.006 0.000 0.268 427 L C 0.038 176.898 176.870 -0.016 0.000 0.984 427 L CA -0.378 54.459 54.840 -0.005 0.000 0.853 427 L CB 0.968 43.010 42.059 -0.028 0.000 1.215 427 L HN 0.638 nan 8.230 nan 0.000 0.419 428 N N 2.208 120.901 118.700 -0.013 0.000 2.273 428 N HA -0.062 4.681 4.740 0.006 0.000 0.227 428 N C -0.618 174.888 175.510 -0.007 0.000 1.292 428 N CA 0.062 53.100 53.050 -0.020 0.000 0.875 428 N CB 0.411 38.877 38.487 -0.034 0.000 1.105 428 N HN 0.635 nan 8.380 nan 0.000 0.434 429 N N -0.553 118.148 118.700 0.003 0.000 2.914 429 N HA 0.060 4.804 4.740 0.006 0.000 0.304 429 N C -0.028 175.503 175.510 0.035 0.000 1.727 429 N CA -0.514 52.549 53.050 0.022 0.000 0.986 429 N CB 1.138 39.646 38.487 0.034 0.000 1.297 429 N HN 0.559 nan 8.380 nan 0.000 0.490 430 Q N 0.094 119.908 119.800 0.023 0.000 2.389 430 Q HA 0.237 4.581 4.340 0.006 0.000 0.204 430 Q C 0.660 176.690 176.000 0.049 0.000 0.944 430 Q CA 0.702 56.521 55.803 0.027 0.000 0.908 430 Q CB 0.144 28.886 28.738 0.007 0.000 1.002 430 Q HN 0.468 nan 8.270 nan 0.000 0.493 460 P HA -0.023 nan 4.420 nan 0.000 0.265 460 P C -0.633 176.742 177.300 0.126 0.000 1.187 460 P CA -0.350 62.811 63.100 0.102 0.000 0.766 460 P CB 0.577 32.321 31.700 0.074 0.000 0.820 461 L N 2.271 123.581 121.223 0.144 0.000 2.380 461 L HA 0.361 4.705 4.340 0.006 0.000 0.273 461 L C 0.537 177.503 176.870 0.159 0.000 1.138 461 L CA 0.913 55.867 54.840 0.189 0.000 0.832 461 L CB 0.654 42.843 42.059 0.217 0.000 1.124 461 L HN 0.375 nan 8.230 nan 0.000 0.454 462 S N 1.161 116.987 115.700 0.210 0.000 2.549 462 S HA 0.435 4.909 4.470 0.006 0.000 0.280 462 S C 0.531 175.259 174.600 0.213 0.000 1.109 462 S CA -0.486 57.812 58.200 0.163 0.000 0.905 462 S CB 1.775 65.024 63.200 0.083 0.000 1.081 462 S HN 0.595 nan 8.310 nan 0.000 0.477 463 S N 2.808 118.591 115.700 0.139 0.000 2.527 463 S HA 0.183 4.657 4.470 0.006 0.000 0.222 463 S C 0.766 175.449 174.600 0.139 0.000 0.985 463 S CA 0.076 58.355 58.200 0.132 0.000 0.921 463 S CB -0.363 62.898 63.200 0.102 0.000 0.772 463 S HN 0.717 nan 8.310 nan 0.000 0.529 464 M N 2.202 121.910 119.600 0.179 0.000 2.240 464 M HA -0.019 4.465 4.480 0.006 0.000 0.346 464 M C -0.348 176.107 176.300 0.259 0.000 1.236 464 M CA 0.704 56.122 55.300 0.197 0.000 0.986 464 M CB 0.055 32.731 32.600 0.126 0.000 1.786 464 M HN -0.046 nan 8.290 nan 0.000 0.457 465 S N 3.639 119.417 115.700 0.130 0.000 2.564 465 S HA 0.269 4.743 4.470 0.006 0.000 0.141 465 S C -2.543 172.064 174.600 0.012 0.000 1.474 465 S CA -1.058 57.168 58.200 0.042 0.000 1.236 465 S CB 0.359 63.552 63.200 -0.011 0.000 1.481 465 S HN 0.465 nan 8.310 nan 0.000 0.397 466 P HA 0.130 nan 4.420 nan 0.000 0.262 466 P C -0.543 176.782 177.300 0.041 0.000 1.182 466 P CA 0.410 63.573 63.100 0.104 0.000 0.761 466 P CB 0.418 32.220 31.700 0.171 0.000 0.795 467 T N 4.484 119.053 114.554 0.026 0.000 2.921 467 T HA 0.555 4.909 4.350 0.006 0.000 0.297 467 T C 0.022 174.764 174.700 0.070 0.000 1.013 467 T CA -0.339 61.779 62.100 0.031 0.000 0.990 467 T CB 0.863 69.721 68.868 -0.016 0.000 1.023 467 T HN 0.214 nan 8.240 nan 0.000 0.447 468 I N 2.720 123.366 120.570 0.127 0.000 2.433 468 I HA 0.564 4.737 4.170 0.006 0.000 0.292 468 I C -0.563 175.698 176.117 0.241 0.000 1.001 468 I CA -1.138 60.264 61.300 0.169 0.000 1.119 468 I CB 2.016 40.111 38.000 0.159 0.000 1.289 468 I HN 0.273 nan 8.210 nan 0.000 0.438 469 V N 6.559 126.627 119.914 0.257 0.000 2.513 469 V HA 0.462 4.585 4.120 0.006 0.000 0.299 469 V C -0.165 176.196 176.094 0.446 0.000 1.035 469 V CA -0.754 61.754 62.300 0.347 0.000 0.889 469 V CB 2.052 34.131 31.823 0.427 0.000 0.988 469 V HN 0.382 nan 8.190 nan 0.000 0.440 470 V N 4.587 124.735 119.914 0.389 0.000 2.448 470 V HA 0.528 4.652 4.120 0.006 0.000 0.295 470 V C -0.097 176.116 176.094 0.197 0.000 1.025 470 V CA -0.653 61.841 62.300 0.324 0.000 0.859 470 V CB 1.667 33.666 31.823 0.294 0.000 0.988 470 V HN 0.977 nan 8.190 nan 0.000 0.431 471 K N 3.101 123.554 120.400 0.088 0.000 2.318 471 K HA 0.424 4.748 4.320 0.006 0.000 0.249 471 K C -0.148 176.329 176.600 -0.204 0.000 0.942 471 K CA -0.512 55.578 56.287 -0.328 0.000 0.808 471 K CB 1.540 33.571 32.500 -0.783 0.000 1.189 471 K HN 0.577 nan 8.250 nan 0.000 0.428 472 D N 2.399 122.630 120.400 -0.282 0.000 2.782 472 D HA -0.229 4.415 4.640 0.006 0.000 0.231 472 D C 0.738 177.001 176.300 -0.061 0.000 1.163 472 D CA 1.951 55.857 54.000 -0.157 0.000 0.680 472 D CB -1.187 39.534 40.800 -0.131 0.000 1.062 472 D HN 1.077 nan 8.370 nan 0.000 0.425 473 G N -0.963 107.816 108.800 -0.035 0.000 2.199 473 G HA2 -0.349 3.615 3.960 0.006 0.000 0.254 473 G HA3 -0.349 3.615 3.960 0.006 0.000 0.254 473 G C 0.308 175.241 174.900 0.055 0.000 0.982 473 G CA 0.722 45.832 45.100 0.016 0.000 0.632 473 G HN 0.485 nan 8.290 nan 0.000 0.529 474 K N 0.513 120.959 120.400 0.076 0.000 2.259 474 K HA 0.548 4.872 4.320 0.006 0.000 0.249 474 K C -0.089 176.629 176.600 0.196 0.000 0.942 474 K CA -0.581 55.777 56.287 0.118 0.000 0.816 474 K CB 1.457 34.025 32.500 0.114 0.000 1.155 474 K HN 0.039 nan 8.250 nan 0.000 0.428 475 T N 1.497 116.162 114.554 0.185 0.000 2.867 475 T HA -0.042 4.311 4.350 0.006 0.000 0.297 475 T C 0.015 174.906 174.700 0.318 0.000 0.989 475 T CA 0.534 62.768 62.100 0.224 0.000 1.159 475 T CB 0.189 69.141 68.868 0.140 0.000 0.928 475 T HN 0.685 nan 8.240 nan 0.000 0.538 476 W N 4.314 125.707 121.300 0.155 0.000 4.084 476 W HA 0.500 5.163 4.660 0.005 0.000 0.203 476 W C -0.882 175.747 176.519 0.183 0.000 1.101 476 W CA -0.267 57.193 57.345 0.192 0.000 1.673 476 W CB 0.385 29.979 29.460 0.223 0.000 0.705 476 W HN 0.488 nan 8.180 nan 0.000 0.897 477 L N 1.844 123.110 121.223 0.071 0.000 2.385 477 L HA 0.683 5.027 4.340 0.006 0.000 0.273 477 L C -1.397 175.483 176.870 0.016 0.000 0.990 477 L CA -0.937 53.804 54.840 -0.164 0.000 0.821 477 L CB 2.012 43.909 42.059 -0.269 0.000 1.279 477 L HN -0.219 nan 8.230 nan 0.000 0.412 478 V N 4.227 124.139 119.914 -0.005 0.000 2.407 478 V HA 0.792 4.915 4.120 0.006 0.000 0.291 478 V C -0.082 176.047 176.094 0.058 0.000 1.018 478 V CA -0.226 62.106 62.300 0.053 0.000 0.842 478 V CB 1.322 33.185 31.823 0.067 0.000 0.996 478 V HN 0.906 nan 8.190 nan 0.000 0.426 479 T N 2.504 117.090 114.554 0.053 0.000 2.671 479 T HA 0.917 5.271 4.350 0.006 0.000 0.300 479 T C -0.457 174.049 174.700 -0.323 0.000 1.238 479 T CA 0.227 62.306 62.100 -0.034 0.000 1.020 479 T CB 1.999 70.818 68.868 -0.083 0.000 1.503 479 T HN 1.426 nan 8.240 nan 0.000 0.497 480 G N 0.299 108.681 108.800 -0.697 0.000 2.321 480 G HA2 0.496 4.460 3.960 0.006 0.000 0.298 480 G HA3 0.496 4.460 3.960 0.006 0.000 0.298 480 G C -1.260 173.220 174.900 -0.701 0.000 1.385 480 G CA 0.437 44.913 45.100 -1.041 0.000 0.856 480 G HN 1.127 nan 8.290 nan 0.000 0.584 481 S N -0.269 115.223 115.700 -0.347 0.000 2.578 481 S HA 0.828 5.302 4.470 0.006 0.000 0.272 481 S C -2.973 171.620 174.600 -0.013 0.000 1.145 481 S CA -0.383 57.758 58.200 -0.097 0.000 0.835 481 S CB 2.181 65.333 63.200 -0.080 0.000 1.104 481 S HN 0.621 nan 8.310 nan 0.000 0.458 482 P HA 0.572 nan 4.420 nan 0.000 0.289 482 P C 0.509 177.799 177.300 -0.016 0.000 1.299 482 P CA 0.627 63.733 63.100 0.010 0.000 0.766 482 P CB 0.467 32.177 31.700 0.017 0.000 1.226 483 G N -3.049 105.733 108.800 -0.029 0.000 2.234 483 G HA2 0.171 4.135 3.960 0.006 0.000 0.153 483 G HA3 0.171 4.135 3.960 0.006 0.000 0.153 483 G C 0.611 175.479 174.900 -0.052 0.000 1.013 483 G CA 0.380 45.451 45.100 -0.047 0.000 0.712 483 G HN 0.867 nan 8.290 nan 0.000 0.491 484 G N 0.350 109.127 108.800 -0.038 0.000 2.622 484 G HA2 -0.197 3.767 3.960 0.006 0.000 0.307 484 G HA3 -0.197 3.767 3.960 0.006 0.000 0.307 484 G C 1.446 176.358 174.900 0.021 0.000 1.226 484 G CA 2.022 47.104 45.100 -0.029 0.000 0.997 484 G HN 1.666 nan 8.290 nan 0.000 0.551 485 S N 0.004 115.730 115.700 0.043 0.000 2.400 485 S HA -0.237 4.237 4.470 0.006 0.000 0.234 485 S C 2.390 177.116 174.600 0.210 0.000 1.049 485 S CA 2.515 60.815 58.200 0.167 0.000 1.039 485 S CB -0.250 63.052 63.200 0.170 0.000 0.856 485 S HN 0.608 nan 8.310 nan 0.000 0.465 486 R N 0.120 120.615 120.500 -0.009 0.000 2.276 486 R HA 0.276 4.619 4.340 0.006 0.000 0.203 486 R C 1.985 178.290 176.300 0.007 0.000 1.017 486 R CA 0.552 56.571 56.100 -0.136 0.000 1.010 486 R CB -0.250 29.801 30.300 -0.415 0.000 0.900 486 R HN 0.478 nan 8.270 nan 0.000 0.469 487 I N 0.414 121.001 120.570 0.029 0.000 2.335 487 I HA -0.330 3.843 4.170 0.006 0.000 0.251 487 I C 1.850 177.991 176.117 0.040 0.000 1.129 487 I CA 1.445 62.756 61.300 0.018 0.000 1.402 487 I CB -0.253 37.758 38.000 0.017 0.000 1.069 487 I HN 0.155 nan 8.210 nan 0.000 0.424 488 I N 0.499 121.133 120.570 0.107 0.000 2.142 488 I HA -0.308 3.866 4.170 0.006 0.000 0.240 488 I C 2.795 178.977 176.117 0.109 0.000 1.078 488 I CA 2.190 63.550 61.300 0.099 0.000 1.343 488 I CB -0.759 37.298 38.000 0.094 0.000 1.046 488 I HN 0.384 nan 8.210 nan 0.000 0.405 489 T N -2.674 112.004 114.554 0.208 0.000 2.857 489 T HA -0.098 4.256 4.350 0.006 0.000 0.266 489 T C 1.828 176.537 174.700 0.015 0.000 1.048 489 T CA 1.553 63.732 62.100 0.132 0.000 1.139 489 T CB -0.846 68.181 68.868 0.266 0.000 0.874 489 T HN 0.218 nan 8.240 nan 0.000 0.455 490 T N 2.125 116.688 114.554 0.015 0.000 2.684 490 T HA -0.076 4.278 4.350 0.006 0.000 0.267 490 T C 2.109 176.788 174.700 -0.036 0.000 1.036 490 T CA 1.448 63.536 62.100 -0.019 0.000 1.148 490 T CB -0.707 68.143 68.868 -0.030 0.000 0.863 490 T HN 0.242 nan 8.240 nan 0.000 0.436 491 V N 1.315 121.202 119.914 -0.043 0.000 2.427 491 V HA -0.054 4.069 4.120 0.006 0.000 0.248 491 V C 2.428 178.484 176.094 -0.064 0.000 1.051 491 V CA 1.140 63.400 62.300 -0.067 0.000 1.048 491 V CB -0.597 31.180 31.823 -0.077 0.000 0.666 491 V HN 0.419 nan 8.190 nan 0.000 0.456 492 L N -0.486 120.702 121.223 -0.058 0.000 2.046 492 L HA -0.249 4.095 4.340 0.006 0.000 0.208 492 L C 2.673 179.497 176.870 -0.077 0.000 1.077 492 L CA 1.815 56.606 54.840 -0.082 0.000 0.747 492 L CB -0.249 41.771 42.059 -0.065 0.000 0.896 492 L HN 0.419 nan 8.230 nan 0.000 0.432 493 Q N -1.262 118.505 119.800 -0.054 0.000 2.119 493 Q HA -0.219 4.124 4.340 0.006 0.000 0.201 493 Q C 2.216 178.227 176.000 0.018 0.000 0.972 493 Q CA 1.289 57.093 55.803 0.001 0.000 0.847 493 Q CB -0.024 28.731 28.738 0.028 0.000 0.903 493 Q HN 0.413 nan 8.270 nan 0.000 0.433 494 M N -0.122 119.468 119.600 -0.017 0.000 2.106 494 M HA -0.167 4.317 4.480 0.006 0.000 0.259 494 M C 2.212 178.488 176.300 -0.039 0.000 1.068 494 M CA 1.331 56.611 55.300 -0.034 0.000 1.100 494 M CB -0.795 31.771 32.600 -0.057 0.000 1.351 494 M HN 0.115 nan 8.290 nan 0.000 0.404 495 V N -0.891 118.992 119.914 -0.051 0.000 2.283 495 V HA -0.172 3.952 4.120 0.006 0.000 0.243 495 V C 2.542 178.604 176.094 -0.052 0.000 1.039 495 V CA 1.167 63.440 62.300 -0.045 0.000 1.016 495 V CB -0.602 31.166 31.823 -0.091 0.000 0.650 495 V HN 0.189 nan 8.190 nan 0.000 0.449 496 V N 0.851 120.705 119.914 -0.100 0.000 2.343 496 V HA -0.240 3.884 4.120 0.006 0.000 0.247 496 V C 2.330 178.264 176.094 -0.267 0.000 1.051 496 V CA 2.145 64.348 62.300 -0.163 0.000 1.036 496 V CB -0.857 30.851 31.823 -0.192 0.000 0.654 496 V HN 0.574 nan 8.190 nan 0.000 0.451 497 N N 0.567 119.199 118.700 -0.114 0.000 2.223 497 N HA -0.123 4.621 4.740 0.006 0.000 0.185 497 N C 2.029 177.560 175.510 0.036 0.000 1.016 497 N CA 1.759 54.827 53.050 0.030 0.000 0.863 497 N CB -0.290 38.282 38.487 0.140 0.000 0.983 497 N HN 0.680 nan 8.380 nan 0.000 0.429 498 S N -0.641 115.072 115.700 0.021 0.000 2.456 498 S HA 0.201 4.675 4.470 0.006 0.000 0.224 498 S C 1.971 176.676 174.600 0.175 0.000 1.035 498 S CA 0.001 58.256 58.200 0.093 0.000 0.940 498 S CB -0.102 63.130 63.200 0.053 0.000 0.799 498 S HN 0.154 nan 8.310 nan 0.000 0.508 499 I N 1.957 122.559 120.570 0.053 0.000 2.429 499 I HA -0.023 4.151 4.170 0.006 0.000 0.247 499 I C 1.900 177.967 176.117 -0.082 0.000 1.099 499 I CA 1.137 62.359 61.300 -0.130 0.000 1.422 499 I CB -0.161 37.616 38.000 -0.372 0.000 1.112 499 I HN 0.235 nan 8.210 nan 0.000 0.430 500 D N 0.062 120.402 120.400 -0.100 0.000 2.197 500 D HA -0.071 4.573 4.640 0.006 0.000 0.212 500 D C 1.709 178.072 176.300 0.104 0.000 0.963 500 D CA 1.286 55.244 54.000 -0.069 0.000 0.864 500 D CB 0.037 40.729 40.800 -0.181 0.000 1.009 500 D HN 0.286 nan 8.370 nan 0.000 0.479 501 Y N 0.349 120.720 120.300 0.119 0.000 2.466 501 Y HA 0.334 4.889 4.550 0.009 0.000 0.272 501 Y C 1.748 177.692 175.900 0.073 0.000 1.169 501 Y CA -0.352 57.821 58.100 0.122 0.000 1.285 501 Y CB -0.258 38.316 38.460 0.189 0.000 1.078 501 Y HN -0.023 nan 8.280 nan 0.000 0.523 502 G N 0.685 109.584 108.800 0.166 0.000 2.225 502 G HA2 -0.276 3.687 3.960 0.006 0.000 0.267 502 G HA3 -0.276 3.687 3.960 0.006 0.000 0.267 502 G C -0.351 174.591 174.900 0.070 0.000 1.024 502 G CA -0.132 45.026 45.100 0.096 0.000 0.784 502 G HN 0.112 nan 8.290 nan 0.000 0.507 503 L N 0.911 122.181 121.223 0.079 0.000 2.326 503 L HA 0.426 4.770 4.340 0.006 0.000 0.278 503 L C 0.922 177.785 176.870 -0.011 0.000 1.092 503 L CA -1.017 53.842 54.840 0.031 0.000 0.810 503 L CB 0.788 42.857 42.059 0.016 0.000 1.153 503 L HN 0.570 nan 8.230 nan 0.000 0.439 504 N N 1.708 120.395 118.700 -0.022 0.000 2.371 504 N HA -0.018 4.726 4.740 0.006 0.000 0.243 504 N C 0.930 176.412 175.510 -0.047 0.000 1.287 504 N CA -0.070 52.953 53.050 -0.047 0.000 0.911 504 N CB 0.438 38.921 38.487 -0.007 0.000 1.142 504 N HN 0.336 nan 8.380 nan 0.000 0.451 505 V N 0.663 120.543 119.914 -0.057 0.000 2.380 505 V HA -0.260 3.864 4.120 0.006 0.000 0.251 505 V C 2.104 178.178 176.094 -0.034 0.000 1.063 505 V CA 2.660 64.924 62.300 -0.059 0.000 1.055 505 V CB -1.314 30.482 31.823 -0.045 0.000 0.657 505 V HN 0.871 nan 8.190 nan 0.000 0.455 506 A N -0.850 121.978 122.820 0.013 0.000 1.872 506 A HA -0.191 4.133 4.320 0.006 0.000 0.214 506 A C 1.990 179.517 177.584 -0.094 0.000 1.187 506 A CA 1.585 53.628 52.037 0.011 0.000 0.614 506 A CB -0.582 18.487 19.000 0.115 0.000 0.826 506 A HN 0.656 nan 8.150 nan 0.000 0.442 507 E N 0.017 120.194 120.200 -0.038 0.000 2.097 507 E HA -0.199 4.154 4.350 0.006 0.000 0.196 507 E C 2.243 178.690 176.600 -0.254 0.000 1.000 507 E CA 1.273 57.590 56.400 -0.137 0.000 0.804 507 E CB -0.326 29.369 29.700 -0.009 0.000 0.740 507 E HN 0.625 nan 8.360 nan 0.000 0.454 508 A N 0.614 123.343 122.820 -0.152 0.000 1.902 508 A HA -0.188 4.136 4.320 0.006 0.000 0.217 508 A C 2.373 179.875 177.584 -0.137 0.000 1.181 508 A CA 1.928 53.892 52.037 -0.122 0.000 0.623 508 A CB -0.869 18.088 19.000 -0.071 0.000 0.818 508 A HN 0.212 nan 8.150 nan 0.000 0.443 509 T N 0.443 114.906 114.554 -0.151 0.000 2.788 509 T HA -0.104 4.250 4.350 0.006 0.000 0.268 509 T C 1.567 176.136 174.700 -0.219 0.000 1.044 509 T CA 1.473 63.487 62.100 -0.143 0.000 1.139 509 T CB -0.352 68.451 68.868 -0.110 0.000 0.867 509 T HN 0.588 nan 8.240 nan 0.000 0.454 510 N N 0.778 119.230 118.700 -0.413 0.000 2.325 510 N HA 0.249 4.993 4.740 0.006 0.000 0.182 510 N C 0.650 175.873 175.510 -0.478 0.000 1.088 510 N CA -0.184 52.509 53.050 -0.596 0.000 0.879 510 N CB 0.251 37.886 38.487 -1.420 0.000 0.983 510 N HN 0.306 nan 8.380 nan 0.000 0.471 511 A N 2.780 125.370 122.820 -0.383 0.000 2.531 511 A HA 0.184 4.507 4.320 0.006 0.000 0.236 511 A C -2.146 175.410 177.584 -0.047 0.000 1.062 511 A CA -0.584 51.284 52.037 -0.283 0.000 0.760 511 A CB -0.245 18.545 19.000 -0.350 0.000 0.995 511 A HN -0.005 nan 8.150 nan 0.000 0.501 512 P HA 0.278 nan 4.420 nan 0.000 0.269 512 P C -0.396 177.052 177.300 0.247 0.000 1.215 512 P CA 0.163 63.203 63.100 -0.101 0.000 0.780 512 P CB 0.494 31.759 31.700 -0.725 0.000 0.898 513 R N 1.446 122.108 120.500 0.270 0.000 2.740 513 R HA 0.722 5.066 4.340 0.006 0.000 0.282 513 R C -0.509 176.170 176.300 0.631 0.000 0.969 513 R CA -0.636 55.721 56.100 0.427 0.000 0.918 513 R CB 1.219 31.628 30.300 0.182 0.000 1.175 513 R HN 0.507 nan 8.270 nan 0.000 0.464 514 F N -0.889 119.278 119.950 0.361 0.000 2.629 514 F HA 0.684 5.215 4.527 0.007 0.000 0.316 514 F C -1.015 174.903 175.800 0.196 0.000 1.081 514 F CA -1.122 57.003 58.000 0.208 0.000 0.954 514 F CB 1.769 40.715 39.000 -0.091 0.000 1.337 514 F HN 0.560 nan 8.300 nan 0.000 0.474 515 H N 0.536 119.667 119.070 0.103 0.000 3.137 515 H HA 0.338 4.898 4.556 0.006 0.000 0.336 515 H C -2.295 173.055 175.328 0.037 0.000 1.055 515 H CA -0.497 55.537 56.048 -0.023 0.000 1.349 515 H CB 0.981 30.715 29.762 -0.046 0.000 1.939 515 H HN 0.904 nan 8.280 nan 0.000 0.487 516 H N 4.846 123.574 119.070 -0.570 0.000 2.727 516 H HA 0.257 4.817 4.556 0.006 0.000 0.330 516 H C -1.033 173.744 175.328 -0.918 0.000 0.986 516 H CA -0.559 55.163 56.048 -0.544 0.000 1.251 516 H CB 1.505 31.151 29.762 -0.192 0.000 1.493 516 H HN 0.843 nan 8.280 nan 0.000 0.515 517 Q N 4.142 123.397 119.800 -0.908 0.000 2.245 517 Q HA 0.104 4.448 4.340 0.006 0.000 0.256 517 Q C 1.132 177.094 176.000 -0.063 0.000 0.942 517 Q CA -1.049 54.255 55.803 -0.832 0.000 0.896 517 Q CB 1.589 29.893 28.738 -0.723 0.000 1.272 517 Q HN 0.697 nan 8.270 nan 0.000 0.442 518 W N 3.844 125.143 121.300 -0.001 0.000 2.374 518 W HA 0.018 4.681 4.660 0.006 0.000 0.288 518 W C -0.743 175.807 176.519 0.052 0.000 1.218 518 W CA 0.300 57.716 57.345 0.119 0.000 1.245 518 W CB -0.217 29.274 29.460 0.052 0.000 1.126 518 W HN 0.426 nan 8.180 nan 0.000 0.545 519 L N 3.164 123.982 121.223 -0.675 0.000 2.376 519 L HA 0.379 4.722 4.340 0.006 0.000 0.275 519 L C -1.901 174.757 176.870 -0.352 0.000 0.987 519 L CA -2.121 52.312 54.840 -0.678 0.000 0.828 519 L CB 1.951 43.367 42.059 -1.071 0.000 1.249 519 L HN -0.400 nan 8.230 nan 0.000 0.409 520 P HA 0.039 nan 4.420 nan 0.000 0.274 520 P C -0.828 176.309 177.300 -0.271 0.000 1.231 520 P CA -0.405 62.538 63.100 -0.262 0.000 0.790 520 P CB 0.983 32.575 31.700 -0.180 0.000 0.951 521 D N 2.072 122.359 120.400 -0.189 0.000 2.429 521 D HA 0.045 4.689 4.640 0.006 0.000 0.253 521 D C -0.217 176.020 176.300 -0.106 0.000 1.294 521 D CA 0.391 54.351 54.000 -0.066 0.000 1.063 521 D CB -0.391 40.403 40.800 -0.010 0.000 1.096 521 D HN 0.444 nan 8.370 nan 0.000 0.516 522 E N 1.467 121.471 120.200 -0.327 0.000 2.381 522 E HA 0.241 4.595 4.350 0.006 0.000 0.286 522 E C -1.196 175.163 176.600 -0.401 0.000 0.960 522 E CA -0.891 55.360 56.400 -0.248 0.000 0.793 522 E CB 0.603 30.198 29.700 -0.175 0.000 1.225 522 E HN 0.119 nan 8.360 nan 0.000 0.420 523 L N 2.950 124.120 121.223 -0.087 0.000 2.342 523 L HA 0.314 4.658 4.340 0.006 0.000 0.285 523 L C 0.047 176.910 176.870 -0.012 0.000 1.095 523 L CA -0.402 54.440 54.840 0.003 0.000 0.843 523 L CB 0.268 42.356 42.059 0.047 0.000 1.201 523 L HN 0.546 nan 8.230 nan 0.000 0.445 524 R N 5.025 125.529 120.500 0.007 0.000 2.234 524 R HA 0.491 4.835 4.340 0.006 0.000 0.324 524 R C -1.070 175.333 176.300 0.171 0.000 1.054 524 R CA -0.456 55.690 56.100 0.076 0.000 0.912 524 R CB 0.958 31.323 30.300 0.109 0.000 1.030 524 R HN 0.497 nan 8.270 nan 0.000 0.455 525 V N 0.476 120.493 119.914 0.171 0.000 2.914 525 V HA 0.562 4.686 4.120 0.006 0.000 0.314 525 V C -0.340 175.910 176.094 0.261 0.000 1.084 525 V CA -1.013 61.465 62.300 0.296 0.000 0.963 525 V CB 1.986 33.996 31.823 0.312 0.000 1.025 525 V HN 0.812 nan 8.190 nan 0.000 0.432 526 E N 0.689 121.078 120.200 0.316 0.000 2.359 526 E HA 0.418 4.772 4.350 0.006 0.000 0.255 526 E C -0.753 175.911 176.600 0.106 0.000 1.191 526 E CA -1.004 55.488 56.400 0.153 0.000 0.952 526 E CB 0.828 30.578 29.700 0.084 0.000 1.152 526 E HN 0.662 nan 8.360 nan 0.000 0.496 527 K N -0.530 119.887 120.400 0.028 0.000 2.440 527 K HA 0.152 4.476 4.320 0.006 0.000 0.270 527 K C 0.605 177.129 176.600 -0.127 0.000 0.980 527 K CA 1.526 57.809 56.287 -0.008 0.000 0.953 527 K CB 0.291 32.788 32.500 -0.005 0.000 0.925 527 K HN 0.691 nan 8.250 nan 0.000 0.497 528 G N 1.117 109.854 108.800 -0.105 0.000 2.184 528 G HA2 -0.209 3.754 3.960 0.006 0.000 0.206 528 G HA3 -0.209 3.754 3.960 0.006 0.000 0.206 528 G C -0.405 174.374 174.900 -0.202 0.000 0.995 528 G CA -0.449 44.551 45.100 -0.167 0.000 0.651 528 G HN 0.349 nan 8.290 nan 0.000 0.511 529 F N 2.082 122.064 119.950 0.053 0.000 2.384 529 F HA 0.680 5.210 4.527 0.005 0.000 0.338 529 F C 1.180 176.980 175.800 -0.001 0.000 1.103 529 F CA -0.343 57.664 58.000 0.011 0.000 1.157 529 F CB 1.673 40.650 39.000 -0.038 0.000 1.167 529 F HN 0.076 nan 8.300 nan 0.000 0.529 530 S N 3.961 119.773 115.700 0.188 0.000 2.549 530 S HA 0.098 4.572 4.470 0.006 0.000 0.286 530 S C -1.549 173.091 174.600 0.067 0.000 1.314 530 S CA -1.058 57.198 58.200 0.094 0.000 1.062 530 S CB 0.747 63.985 63.200 0.064 0.000 0.865 530 S HN 0.371 nan 8.310 nan 0.000 0.498 531 P HA -0.080 nan 4.420 nan 0.000 0.218 531 P C 0.802 178.106 177.300 0.007 0.000 1.148 531 P CA 1.026 64.142 63.100 0.027 0.000 0.822 531 P CB 0.046 31.760 31.700 0.023 0.000 0.784 532 D N -1.089 119.314 120.400 0.005 0.000 2.117 532 D HA -0.103 4.541 4.640 0.006 0.000 0.197 532 D C 1.694 177.976 176.300 -0.030 0.000 0.987 532 D CA 1.479 55.474 54.000 -0.009 0.000 0.829 532 D CB -0.780 40.018 40.800 -0.005 0.000 0.961 532 D HN 0.194 nan 8.370 nan 0.000 0.460 533 T N 1.514 116.048 114.554 -0.034 0.000 2.857 533 T HA -0.061 4.293 4.350 0.006 0.000 0.266 533 T C 1.962 176.598 174.700 -0.107 0.000 1.048 533 T CA 0.193 62.244 62.100 -0.082 0.000 1.139 533 T CB 0.021 68.833 68.868 -0.094 0.000 0.874 533 T HN -0.006 nan 8.240 nan 0.000 0.455 534 L N 1.589 122.770 121.223 -0.070 0.000 1.976 534 L HA 0.007 4.351 4.340 0.006 0.000 0.209 534 L C 2.481 179.313 176.870 -0.064 0.000 1.071 534 L CA 1.697 56.493 54.840 -0.073 0.000 0.746 534 L CB -1.242 40.801 42.059 -0.026 0.000 0.890 534 L HN 0.209 nan 8.230 nan 0.000 0.432 535 K N -0.159 120.216 120.400 -0.042 0.000 2.077 535 K HA -0.236 4.088 4.320 0.006 0.000 0.213 535 K C 2.204 178.774 176.600 -0.050 0.000 1.051 535 K CA 1.652 57.916 56.287 -0.037 0.000 0.929 535 K CB -0.240 32.244 32.500 -0.025 0.000 0.715 535 K HN 0.231 nan 8.250 nan 0.000 0.451 536 L N 0.714 121.900 121.223 -0.062 0.000 2.083 536 L HA -0.206 4.138 4.340 0.006 0.000 0.209 536 L C 2.377 179.192 176.870 -0.091 0.000 1.083 536 L CA 0.966 55.762 54.840 -0.073 0.000 0.752 536 L CB -0.259 41.751 42.059 -0.083 0.000 0.899 536 L HN 0.232 nan 8.230 nan 0.000 0.433 537 L N -1.146 120.009 121.223 -0.113 0.000 2.072 537 L HA -0.123 4.220 4.340 0.006 0.000 0.205 537 L C 2.666 179.484 176.870 -0.087 0.000 1.079 537 L CA 0.750 55.515 54.840 -0.125 0.000 0.752 537 L CB -0.541 41.414 42.059 -0.173 0.000 0.906 537 L HN 0.230 nan 8.230 nan 0.000 0.436 538 E N 0.628 120.786 120.200 -0.069 0.000 2.097 538 E HA -0.259 4.095 4.350 0.006 0.000 0.196 538 E C 2.274 178.848 176.600 -0.042 0.000 1.000 538 E CA 1.545 57.916 56.400 -0.048 0.000 0.804 538 E CB -0.169 29.509 29.700 -0.037 0.000 0.740 538 E HN 0.486 nan 8.360 nan 0.000 0.454 539 A N 1.421 124.214 122.820 -0.045 0.000 1.972 539 A HA -0.187 4.137 4.320 0.006 0.000 0.219 539 A C 1.954 179.514 177.584 -0.040 0.000 1.169 539 A CA 1.454 53.468 52.037 -0.038 0.000 0.635 539 A CB -0.290 18.688 19.000 -0.038 0.000 0.810 539 A HN 0.115 nan 8.150 nan 0.000 0.446 540 K N -1.500 118.868 120.400 -0.052 0.000 2.486 540 K HA 0.218 4.542 4.320 0.006 0.000 0.194 540 K C 0.858 177.431 176.600 -0.045 0.000 1.033 540 K CA 0.491 56.747 56.287 -0.053 0.000 1.004 540 K CB -0.011 32.445 32.500 -0.074 0.000 0.798 540 K HN 0.676 nan 8.250 nan 0.000 0.495 541 G N 1.252 110.028 108.800 -0.040 0.000 2.145 541 G HA2 -0.168 3.796 3.960 0.006 0.000 0.176 541 G HA3 -0.168 3.796 3.960 0.006 0.000 0.176 541 G C -0.560 174.325 174.900 -0.024 0.000 1.013 541 G CA -0.589 44.494 45.100 -0.029 0.000 0.689 541 G HN 0.087 nan 8.290 nan 0.000 0.506 542 Q N 0.003 119.784 119.800 -0.030 0.000 2.290 542 Q HA 0.438 4.782 4.340 0.006 0.000 0.259 542 Q C -0.057 175.935 176.000 -0.014 0.000 0.941 542 Q CA -0.389 55.407 55.803 -0.012 0.000 0.912 542 Q CB 1.473 30.193 28.738 -0.031 0.000 1.244 542 Q HN 0.290 nan 8.270 nan 0.000 0.441 543 K N 1.652 122.051 120.400 -0.001 0.000 2.171 543 K HA 0.204 4.527 4.320 0.006 0.000 0.274 543 K C -0.326 176.259 176.600 -0.024 0.000 1.110 543 K CA -0.118 56.159 56.287 -0.017 0.000 0.952 543 K CB 0.329 32.815 32.500 -0.023 0.000 1.309 543 K HN 0.262 nan 8.250 nan 0.000 0.414 544 V N 1.982 121.882 119.914 -0.024 0.000 2.740 544 V HA 0.311 4.434 4.120 0.006 0.000 0.303 544 V C 0.309 176.396 176.094 -0.011 0.000 1.054 544 V CA -0.148 62.140 62.300 -0.021 0.000 1.106 544 V CB 1.106 32.914 31.823 -0.024 0.000 0.957 544 V HN 0.764 nan 8.190 nan 0.000 0.486 545 A N 5.791 128.613 122.820 0.003 0.000 2.679 545 A HA 0.431 4.755 4.320 0.006 0.000 0.288 545 A C -0.685 176.921 177.584 0.038 0.000 1.160 545 A CA -0.494 51.549 52.037 0.009 0.000 0.763 545 A CB 0.708 19.701 19.000 -0.012 0.000 1.270 545 A HN 0.748 nan 8.150 nan 0.000 0.417 546 L N 3.507 124.757 121.223 0.046 0.000 2.638 546 L HA 0.191 4.535 4.340 0.006 0.000 0.273 546 L C -0.542 176.358 176.870 0.050 0.000 1.147 546 L CA 1.080 55.959 54.840 0.064 0.000 0.941 546 L CB -0.222 41.871 42.059 0.057 0.000 1.251 546 L HN 0.617 nan 8.230 nan 0.000 0.479 547 K N 3.584 124.019 120.400 0.060 0.000 2.378 547 K HA 0.338 4.662 4.320 0.006 0.000 0.244 547 K C -0.494 176.134 176.600 0.047 0.000 1.039 547 K CA -0.835 55.478 56.287 0.044 0.000 0.863 547 K CB 1.632 34.153 32.500 0.034 0.000 1.326 547 K HN 0.600 nan 8.250 nan 0.000 0.460 548 E N 0.285 120.507 120.200 0.036 0.000 2.425 548 E HA 0.306 4.660 4.350 0.006 0.000 0.258 548 E C -0.286 176.333 176.600 0.032 0.000 1.151 548 E CA -0.577 55.844 56.400 0.036 0.000 0.958 548 E CB 0.325 30.047 29.700 0.038 0.000 0.968 548 E HN 0.510 nan 8.360 nan 0.000 0.451 549 A N 2.714 125.553 122.820 0.031 0.000 2.565 549 A HA 0.096 4.420 4.320 0.006 0.000 0.237 549 A C -0.014 177.576 177.584 0.010 0.000 1.053 549 A CA 0.259 52.311 52.037 0.025 0.000 0.755 549 A CB -0.245 18.769 19.000 0.023 0.000 0.980 549 A HN 0.635 nan 8.150 nan 0.000 0.506 550 M N 2.695 122.297 119.600 0.003 0.000 2.129 550 M HA 0.509 4.993 4.480 0.006 0.000 0.348 550 M C 0.781 177.068 176.300 -0.021 0.000 1.116 550 M CA 0.851 56.135 55.300 -0.025 0.000 1.022 550 M CB 1.170 33.743 32.600 -0.045 0.000 1.599 550 M HN 1.394 nan 8.290 nan 0.000 0.449 551 G N 1.901 110.686 108.800 -0.025 0.000 2.782 551 G HA2 -0.173 3.790 3.960 0.006 0.000 0.228 551 G HA3 -0.173 3.790 3.960 0.006 0.000 0.228 551 G C -0.531 174.366 174.900 -0.006 0.000 1.372 551 G CA -0.322 44.766 45.100 -0.020 0.000 0.862 551 G HN 0.719 nan 8.290 nan 0.000 0.547 552 S N -0.091 115.609 115.700 0.000 0.000 2.592 552 S HA 0.561 5.035 4.470 0.006 0.000 0.151 552 S C 0.258 174.873 174.600 0.026 0.000 1.280 552 S CA 0.850 59.059 58.200 0.014 0.000 1.187 552 S CB -0.444 62.770 63.200 0.023 0.000 1.471 552 S HN 1.980 nan 8.310 nan 0.000 0.409 553 T N 2.107 116.663 114.554 0.004 0.000 2.916 553 T HA 0.487 4.841 4.350 0.006 0.000 0.303 553 T C -0.508 174.221 174.700 0.050 0.000 1.025 553 T CA -0.354 61.746 62.100 -0.000 0.000 1.142 553 T CB 0.803 69.653 68.868 -0.030 0.000 0.947 553 T HN 0.435 nan 8.240 nan 0.000 0.544 554 Q N 2.221 122.091 119.800 0.117 0.000 2.337 554 Q HA 0.482 4.826 4.340 0.006 0.000 0.260 554 Q C -1.207 174.885 176.000 0.153 0.000 0.982 554 Q CA -0.517 55.373 55.803 0.144 0.000 0.734 554 Q CB 2.207 31.056 28.738 0.186 0.000 1.272 554 Q HN 0.783 nan 8.270 nan 0.000 0.461 555 S N 2.208 117.955 115.700 0.079 0.000 2.548 555 S HA 0.724 5.198 4.470 0.006 0.000 0.286 555 S C -0.313 174.309 174.600 0.037 0.000 1.098 555 S CA -0.581 57.648 58.200 0.048 0.000 0.930 555 S CB 1.506 64.701 63.200 -0.008 0.000 1.070 555 S HN 0.460 nan 8.310 nan 0.000 0.480 556 I N 2.406 122.990 120.570 0.023 0.000 2.439 556 I HA 0.364 4.538 4.170 0.006 0.000 0.285 556 I C -0.573 175.527 176.117 -0.029 0.000 1.021 556 I CA -0.294 61.020 61.300 0.024 0.000 1.091 556 I CB 1.625 39.650 38.000 0.042 0.000 1.242 556 I HN 0.509 nan 8.210 nan 0.000 0.439 557 M N 7.135 126.721 119.600 -0.023 0.000 2.216 557 M HA 0.557 5.041 4.480 0.006 0.000 0.356 557 M C -1.321 175.048 176.300 0.116 0.000 1.205 557 M CA -0.240 54.984 55.300 -0.128 0.000 1.122 557 M CB 1.129 33.612 32.600 -0.195 0.000 1.571 557 M HN 0.323 nan 8.290 nan 0.000 0.464 558 V N 4.029 123.985 119.914 0.069 0.000 2.680 558 V HA 0.778 4.902 4.120 0.006 0.000 0.309 558 V C 0.393 176.676 176.094 0.316 0.000 1.052 558 V CA -0.831 61.586 62.300 0.195 0.000 0.908 558 V CB 1.571 33.479 31.823 0.141 0.000 1.001 558 V HN 0.991 nan 8.190 nan 0.000 0.431 559 G N 2.810 111.728 108.800 0.197 0.000 2.434 559 G HA2 0.588 4.552 3.960 0.006 0.000 0.330 559 G HA3 0.588 4.552 3.960 0.006 0.000 0.330 559 G C -1.569 173.378 174.900 0.079 0.000 1.155 559 G CA -1.359 43.742 45.100 0.002 0.000 0.917 559 G HN 0.556 nan 8.290 nan 0.000 0.493 560 P HA -0.040 nan 4.420 nan 0.000 0.230 560 P C 0.616 177.935 177.300 0.032 0.000 1.158 560 P CA 0.607 63.759 63.100 0.086 0.000 0.769 560 P CB 0.535 32.290 31.700 0.092 0.000 0.807 561 D N -0.103 120.294 120.400 -0.005 0.000 2.224 561 D HA -0.022 4.622 4.640 0.006 0.000 0.205 561 D C 1.766 178.049 176.300 -0.027 0.000 0.965 561 D CA 1.614 55.600 54.000 -0.023 0.000 0.852 561 D CB -0.490 40.280 40.800 -0.051 0.000 0.947 561 D HN 0.217 nan 8.370 nan 0.000 0.494 562 G N 0.037 108.826 108.800 -0.018 0.000 2.175 562 G HA2 -0.240 3.723 3.960 0.006 0.000 0.244 562 G HA3 -0.240 3.723 3.960 0.006 0.000 0.244 562 G C 0.205 175.057 174.900 -0.081 0.000 0.982 562 G CA 0.073 45.153 45.100 -0.034 0.000 0.641 562 G HN 0.266 nan 8.290 nan 0.000 0.527 563 E N 0.253 120.388 120.200 -0.108 0.000 2.392 563 E HA 0.467 4.821 4.350 0.006 0.000 0.264 563 E C 0.633 177.050 176.600 -0.304 0.000 1.024 563 E CA 0.167 56.421 56.400 -0.243 0.000 0.903 563 E CB 0.803 30.343 29.700 -0.267 0.000 0.963 563 E HN 0.490 nan 8.360 nan 0.000 0.432 564 L N 3.364 124.312 121.223 -0.458 0.000 2.346 564 L HA 0.429 4.772 4.340 0.006 0.000 0.274 564 L C -0.830 175.719 176.870 -0.535 0.000 1.007 564 L CA -0.871 53.779 54.840 -0.317 0.000 0.818 564 L CB 0.945 42.915 42.059 -0.148 0.000 1.284 564 L HN 0.421 nan 8.230 nan 0.000 0.424 565 Y N 0.546 120.852 120.300 0.010 0.000 2.346 565 Y HA 0.685 5.239 4.550 0.007 0.000 0.332 565 Y C 0.419 176.328 175.900 0.016 0.000 0.985 565 Y CA -0.820 57.299 58.100 0.032 0.000 1.112 565 Y CB 2.342 40.848 38.460 0.077 0.000 1.170 565 Y HN 0.562 nan 8.280 nan 0.000 0.447 566 G N 1.021 109.908 108.800 0.146 0.000 2.524 566 G HA2 0.798 4.762 3.960 0.006 0.000 0.310 566 G HA3 0.798 4.762 3.960 0.006 0.000 0.310 566 G C -1.695 173.258 174.900 0.087 0.000 1.279 566 G CA -1.066 44.089 45.100 0.091 0.000 0.974 566 G HN 0.793 nan 8.290 nan 0.000 0.484 567 A N 0.830 123.687 122.820 0.061 0.000 2.408 567 A HA 0.789 5.113 4.320 0.006 0.000 0.295 567 A C -0.334 177.273 177.584 0.038 0.000 1.040 567 A CA -0.473 51.593 52.037 0.050 0.000 0.707 567 A CB 1.767 20.783 19.000 0.027 0.000 1.235 567 A HN 0.785 nan 8.150 nan 0.000 0.418 568 S N 1.079 116.803 115.700 0.040 0.000 2.525 568 S HA 0.361 4.835 4.470 0.006 0.000 0.290 568 S C -0.374 174.238 174.600 0.020 0.000 1.152 568 S CA -0.391 57.830 58.200 0.035 0.000 1.072 568 S CB 0.983 64.205 63.200 0.037 0.000 1.027 568 S HN 0.761 nan 8.310 nan 0.000 0.500 569 D N 3.308 123.716 120.400 0.014 0.000 2.450 569 D HA 0.065 4.708 4.640 0.006 0.000 0.247 569 D C -1.270 175.034 176.300 0.005 0.000 1.162 569 D CA -1.422 52.577 54.000 -0.002 0.000 0.879 569 D CB 1.191 41.992 40.800 0.002 0.000 1.163 569 D HN 0.200 nan 8.370 nan 0.000 0.472 570 P HA -0.087 nan 4.420 nan 0.000 0.223 570 P C 0.818 178.130 177.300 0.019 0.000 1.151 570 P CA 0.648 63.757 63.100 0.015 0.000 0.787 570 P CB 0.291 31.994 31.700 0.006 0.000 0.788 571 R N -0.213 120.293 120.500 0.010 0.000 2.339 571 R HA 0.114 4.458 4.340 0.006 0.000 0.199 571 R C 0.271 176.588 176.300 0.028 0.000 1.018 571 R CA 0.439 56.549 56.100 0.017 0.000 1.036 571 R CB -0.147 30.158 30.300 0.008 0.000 0.899 571 R HN 0.138 nan 8.270 nan 0.000 0.473 572 S N 0.472 116.190 115.700 0.030 0.000 2.647 572 S HA 0.247 4.721 4.470 0.006 0.000 0.300 572 S C -0.227 174.399 174.600 0.044 0.000 1.129 572 S CA -0.991 57.233 58.200 0.039 0.000 1.029 572 S CB 2.128 65.346 63.200 0.030 0.000 1.007 572 S HN 0.126 nan 8.310 nan 0.000 0.484 573 V N 0.412 120.359 119.914 0.055 0.000 2.963 573 V HA 0.360 4.484 4.120 0.006 0.000 0.306 573 V C 0.292 176.422 176.094 0.059 0.000 1.077 573 V CA -0.018 62.316 62.300 0.057 0.000 1.124 573 V CB 0.031 31.892 31.823 0.063 0.000 0.987 573 V HN 0.952 nan 8.190 nan 0.000 0.487 574 D N 0.212 120.645 120.400 0.055 0.000 3.076 574 D HA -0.159 4.485 4.640 0.006 0.000 0.218 574 D C 0.070 176.392 176.300 0.036 0.000 1.156 574 D CA 1.621 55.653 54.000 0.054 0.000 0.921 574 D CB -1.228 39.617 40.800 0.075 0.000 1.113 574 D HN 1.145 nan 8.370 nan 0.000 0.418 575 D N 0.235 120.651 120.400 0.027 0.000 2.387 575 D HA 0.584 5.228 4.640 0.006 0.000 0.251 575 D C 0.141 176.451 176.300 0.016 0.000 1.141 575 D CA -0.630 53.376 54.000 0.010 0.000 0.987 575 D CB 1.240 42.044 40.800 0.007 0.000 1.116 575 D HN 0.134 nan 8.370 nan 0.000 0.491 576 L N -1.064 120.163 121.223 0.008 0.000 2.506 576 L HA 0.532 4.876 4.340 0.006 0.000 0.257 576 L C -1.345 175.534 176.870 0.016 0.000 0.964 576 L CA -0.119 54.729 54.840 0.014 0.000 0.836 576 L CB 2.503 44.566 42.059 0.006 0.000 1.384 576 L HN 0.579 nan 8.230 nan 0.000 0.410 577 T N 3.146 117.716 114.554 0.027 0.000 2.841 577 T HA 0.942 5.296 4.350 0.006 0.000 0.285 577 T C -0.844 173.874 174.700 0.029 0.000 0.991 577 T CA -0.073 62.046 62.100 0.031 0.000 0.966 577 T CB 1.448 70.343 68.868 0.044 0.000 0.962 577 T HN 0.861 nan 8.240 nan 0.000 0.438 578 A N 2.253 125.088 122.820 0.026 0.000 2.594 578 A HA 1.050 5.374 4.320 0.006 0.000 0.291 578 A C -0.199 177.413 177.584 0.046 0.000 1.105 578 A CA -0.504 51.551 52.037 0.029 0.000 0.694 578 A CB 1.833 20.844 19.000 0.018 0.000 1.291 578 A HN 1.085 nan 8.150 nan 0.000 0.410 579 G N -1.469 107.371 108.800 0.067 0.000 2.706 579 G HA2 0.758 4.721 3.960 0.006 0.000 0.307 579 G HA3 0.758 4.721 3.960 0.006 0.000 0.307 579 G C -1.183 173.844 174.900 0.211 0.000 1.307 579 G CA 0.227 45.403 45.100 0.126 0.000 0.790 579 G HN 2.001 nan 8.290 nan 0.000 0.503 580 Y N 0.000 120.279 120.300 -0.036 0.000 2.660 580 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 580 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 580 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758