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 2y4e_1_A DATA FIRST_RESID 5 DATA SEQUENCE SAPGTLSPDA RNEKQPFYGE HQAGILTPQQ AAMMLVAFDV LASDKADLER DATA SEQUENCE LFRLLTQRFA FLTQGGAAPE TPNPRLPPLD SGILGGYIAP DNLTITLSVG DATA SEQUENCE HSLFDERFGL APQMPKKLQK MTRFPNDSLD AALCHGDVLL QICANTQDTV DATA SEQUENCE IHALRDIIKH TPDLLSVRWK REGFISDHAA RSKGKETPIN LLGFKDGTAN DATA SEQUENCE PDSQNDKLMQ KVVWVTADQQ EPAWTIGGSY QAVRLIQFRV EFWDRTPLKE DATA SEQUENCE QQTIFGRDKQ TGAPLGMQHE HDVPDYASDP EGKVIALDSH IRLANPRTAE DATA SEQUENCE SESSLMLRRG YSYSLGVTNS GQLDMGLLFV CYQHDLEKGF LTVQKRLNGE DATA SEQUENCE ALEEYVKPIG GGYFFALPGV KDANDYFGSA LLRV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.627 174.600 0.044 0.000 1.055 5 S CA 0.000 58.260 58.200 0.100 0.000 1.107 5 S CB 0.000 63.380 63.200 0.300 0.000 0.593 6 A N 1.324 124.162 122.820 0.030 0.000 2.425 6 A HA 0.675 4.997 4.320 0.005 0.000 0.249 6 A C -1.735 175.854 177.584 0.009 0.000 1.084 6 A CA -1.321 50.722 52.037 0.010 0.000 0.781 6 A CB -0.460 18.540 19.000 0.000 0.000 1.019 6 A HN 0.644 nan 8.150 nan 0.000 0.490 7 P HA 0.265 nan 4.420 nan 0.000 0.261 7 P C 0.610 177.910 177.300 0.001 0.000 1.268 7 P CA 1.040 64.137 63.100 -0.005 0.000 0.833 7 P CB 0.030 31.724 31.700 -0.009 0.000 1.231 8 G N -0.085 108.716 108.800 0.002 0.000 2.655 8 G HA2 0.064 4.026 3.960 0.005 0.000 0.680 8 G HA3 0.064 4.026 3.960 0.005 0.000 0.680 8 G C -0.682 174.219 174.900 0.002 0.000 1.302 8 G CA -0.361 44.743 45.100 0.005 0.000 0.872 8 G HN 0.451 nan 8.290 nan 0.000 0.540 9 T N -2.122 112.437 114.554 0.008 0.000 2.906 9 T HA 0.788 5.141 4.350 0.005 0.000 0.295 9 T C -0.384 174.328 174.700 0.020 0.000 1.075 9 T CA -0.843 61.264 62.100 0.012 0.000 1.005 9 T CB 2.083 70.955 68.868 0.008 0.000 1.136 9 T HN 1.062 nan 8.240 nan 0.000 0.498 10 L N 1.568 122.809 121.223 0.031 0.000 2.346 10 L HA 0.620 4.963 4.340 0.005 0.000 0.276 10 L C 0.460 177.349 176.870 0.033 0.000 1.006 10 L CA -1.052 53.807 54.840 0.031 0.000 0.817 10 L CB 2.187 44.269 42.059 0.038 0.000 1.272 10 L HN 0.807 nan 8.230 nan 0.000 0.421 11 S N 2.992 118.705 115.700 0.023 0.000 2.528 11 S HA 0.266 4.739 4.470 0.005 0.000 0.277 11 S C -1.468 173.147 174.600 0.025 0.000 1.297 11 S CA -1.202 57.009 58.200 0.019 0.000 1.052 11 S CB 0.844 64.048 63.200 0.006 0.000 0.917 11 S HN 0.434 nan 8.310 nan 0.000 0.492 12 P HA -0.030 nan 4.420 nan 0.000 0.239 12 P C 0.578 177.891 177.300 0.021 0.000 1.184 12 P CA 0.566 63.685 63.100 0.032 0.000 0.760 12 P CB -0.058 31.665 31.700 0.039 0.000 0.884 13 D N -0.302 120.107 120.400 0.015 0.000 2.354 13 D HA -0.006 4.637 4.640 0.005 0.000 0.209 13 D C 0.595 176.902 176.300 0.013 0.000 1.015 13 D CA -0.045 53.962 54.000 0.011 0.000 0.867 13 D CB -0.159 40.644 40.800 0.006 0.000 0.933 13 D HN -0.017 nan 8.370 nan 0.000 0.520 14 A N 1.762 124.591 122.820 0.015 0.000 3.015 14 A HA 0.289 4.612 4.320 0.005 0.000 0.293 14 A C 1.487 179.082 177.584 0.019 0.000 1.572 14 A CA -0.695 51.351 52.037 0.016 0.000 1.274 14 A CB -0.485 18.525 19.000 0.016 0.000 1.156 14 A HN 0.284 nan 8.150 nan 0.000 0.562 15 R N 0.630 121.144 120.500 0.023 0.000 2.189 15 R HA -0.020 4.323 4.340 0.005 0.000 0.223 15 R C 0.235 176.561 176.300 0.043 0.000 1.092 15 R CA 1.437 57.554 56.100 0.028 0.000 0.989 15 R CB -0.076 30.247 30.300 0.039 0.000 0.876 15 R HN 0.454 nan 8.270 nan 0.000 0.457 16 N N 0.943 119.672 118.700 0.049 0.000 2.270 16 N HA 0.013 4.756 4.740 0.005 0.000 0.198 16 N C -0.595 174.938 175.510 0.038 0.000 1.117 16 N CA 0.097 53.182 53.050 0.060 0.000 0.845 16 N CB 0.477 38.998 38.487 0.057 0.000 0.980 16 N HN 0.426 nan 8.380 nan 0.000 0.486 17 E N 1.156 121.371 120.200 0.026 0.000 2.354 17 E HA 0.152 4.504 4.350 0.005 0.000 0.269 17 E C -0.462 176.148 176.600 0.016 0.000 1.036 17 E CA 0.205 56.618 56.400 0.021 0.000 0.876 17 E CB 0.763 30.475 29.700 0.019 0.000 1.009 17 E HN -0.042 nan 8.360 nan 0.000 0.416 18 K N 2.807 123.220 120.400 0.021 0.000 2.324 18 K HA 0.284 4.607 4.320 0.005 0.000 0.253 18 K C -0.933 175.684 176.600 0.030 0.000 0.932 18 K CA -0.936 55.364 56.287 0.021 0.000 0.799 18 K CB 1.704 34.221 32.500 0.029 0.000 1.154 18 K HN 0.345 nan 8.250 nan 0.000 0.425 19 Q N 2.564 122.384 119.800 0.033 0.000 2.282 19 Q HA 0.343 4.685 4.340 0.005 0.000 0.260 19 Q C -2.412 173.627 176.000 0.066 0.000 0.964 19 Q CA -2.260 53.570 55.803 0.045 0.000 0.880 19 Q CB 1.528 30.292 28.738 0.044 0.000 1.286 19 Q HN 0.397 nan 8.270 nan 0.000 0.445 20 P HA 0.003 nan 4.420 nan 0.000 0.270 20 P C 0.170 177.515 177.300 0.075 0.000 1.242 20 P CA -0.024 63.126 63.100 0.083 0.000 0.768 20 P CB 0.259 31.995 31.700 0.059 0.000 0.820 21 F N 4.551 124.469 119.950 -0.054 0.000 2.206 21 F HA -0.015 4.515 4.527 0.005 0.000 0.298 21 F C 0.288 175.975 175.800 -0.189 0.000 1.090 21 F CA 0.842 58.741 58.000 -0.168 0.000 1.323 21 F CB -0.349 38.445 39.000 -0.344 0.000 1.028 21 F HN 0.143 nan 8.300 nan 0.000 0.492 22 Y N 0.178 120.353 120.300 -0.207 0.000 2.403 22 Y HA 0.583 5.136 4.550 0.005 0.000 0.323 22 Y C 0.823 176.578 175.900 -0.243 0.000 1.226 22 Y CA -0.148 57.758 58.100 -0.324 0.000 1.235 22 Y CB 1.012 39.407 38.460 -0.108 0.000 1.248 22 Y HN 0.204 nan 8.280 nan 0.000 0.489 23 G N 0.533 109.291 108.800 -0.070 0.000 2.362 23 G HA2 -0.078 3.885 3.960 0.005 0.000 0.288 23 G HA3 -0.078 3.885 3.960 0.005 0.000 0.288 23 G C 0.089 174.855 174.900 -0.223 0.000 1.305 23 G CA -0.303 44.720 45.100 -0.129 0.000 0.910 23 G HN 0.547 nan 8.290 nan 0.000 0.518 24 E N -0.784 119.226 120.200 -0.317 0.000 2.106 24 E HA -0.072 4.280 4.350 0.005 0.000 0.192 24 E C 0.268 176.470 176.600 -0.665 0.000 0.984 24 E CA 0.852 56.951 56.400 -0.502 0.000 0.806 24 E CB -0.032 29.275 29.700 -0.655 0.000 0.750 24 E HN 0.483 nan 8.360 nan 0.000 0.458 25 H N -0.124 118.711 119.070 -0.393 0.000 2.670 25 H HA 0.305 4.864 4.556 0.005 0.000 0.361 25 H C -0.365 174.809 175.328 -0.257 0.000 1.169 25 H CA -0.692 55.063 56.048 -0.488 0.000 1.198 25 H CB 1.079 30.266 29.762 -0.958 0.000 1.700 25 H HN 0.092 nan 8.280 nan 0.000 0.542 26 Q N 0.371 120.171 119.800 -0.001 0.000 2.373 26 Q HA 0.452 4.795 4.340 0.005 0.000 0.255 26 Q C 0.040 176.067 176.000 0.045 0.000 0.980 26 Q CA -0.506 55.301 55.803 0.007 0.000 0.882 26 Q CB 1.295 30.094 28.738 0.101 0.000 1.249 26 Q HN 0.666 nan 8.270 nan 0.000 0.438 27 A N 0.654 123.484 122.820 0.017 0.000 2.280 27 A HA 0.565 4.888 4.320 0.005 0.000 0.268 27 A C 0.966 178.566 177.584 0.027 0.000 1.111 27 A CA 0.412 52.473 52.037 0.039 0.000 0.814 27 A CB -0.134 18.891 19.000 0.042 0.000 1.093 27 A HN 0.990 nan 8.150 nan 0.000 0.498 28 G N -1.573 107.233 108.800 0.011 0.000 2.143 28 G HA2 -0.225 3.737 3.960 0.005 0.000 0.249 28 G HA3 -0.225 3.737 3.960 0.005 0.000 0.249 28 G C 0.460 175.298 174.900 -0.103 0.000 0.981 28 G CA 0.782 45.879 45.100 -0.006 0.000 0.665 28 G HN 0.643 nan 8.290 nan 0.000 0.528 29 I N -1.013 119.444 120.570 -0.189 0.000 3.534 29 I HA 0.269 4.442 4.170 0.005 0.000 0.251 29 I C 2.381 178.324 176.117 -0.291 0.000 1.136 29 I CA 0.129 61.123 61.300 -0.509 0.000 1.475 29 I CB -0.209 37.427 38.000 -0.607 0.000 1.526 29 I HN 0.073 nan 8.210 nan 0.000 0.454 30 L N 0.595 121.752 121.223 -0.110 0.000 2.375 30 L HA 0.098 4.441 4.340 0.005 0.000 0.215 30 L C 0.451 177.321 176.870 -0.001 0.000 1.108 30 L CA 0.306 55.120 54.840 -0.042 0.000 0.830 30 L CB -0.568 41.532 42.059 0.069 0.000 0.959 30 L HN 0.210 nan 8.230 nan 0.000 0.457 31 T N 2.265 116.827 114.554 0.012 0.000 2.866 31 T HA 0.046 4.398 4.350 0.005 0.000 0.293 31 T C -2.190 172.526 174.700 0.026 0.000 1.005 31 T CA -0.784 61.332 62.100 0.027 0.000 1.162 31 T CB 0.187 69.075 68.868 0.034 0.000 0.968 31 T HN -0.030 nan 8.240 nan 0.000 0.530 32 P HA 0.028 nan 4.420 nan 0.000 0.266 32 P C -0.132 177.193 177.300 0.042 0.000 1.193 32 P CA -0.073 63.041 63.100 0.024 0.000 0.770 32 P CB 0.339 32.053 31.700 0.022 0.000 0.836 33 Q N 1.792 121.610 119.800 0.030 0.000 2.262 33 Q HA 0.045 4.388 4.340 0.005 0.000 0.272 33 Q C -0.006 176.051 176.000 0.097 0.000 1.076 33 Q CA 0.050 55.888 55.803 0.058 0.000 0.905 33 Q CB 0.182 28.863 28.738 -0.095 0.000 1.182 33 Q HN 0.390 nan 8.270 nan 0.000 0.390 34 Q N 0.683 120.588 119.800 0.175 0.000 2.443 34 Q HA 0.178 4.521 4.340 0.005 0.000 0.232 34 Q C 0.838 176.990 176.000 0.255 0.000 1.026 34 Q CA 0.247 56.149 55.803 0.165 0.000 0.924 34 Q CB 0.519 29.335 28.738 0.130 0.000 1.256 34 Q HN 0.793 nan 8.270 nan 0.000 0.519 35 A N 0.645 123.581 122.820 0.194 0.000 2.067 35 A HA 0.243 4.566 4.320 0.005 0.000 0.219 35 A C 0.653 178.434 177.584 0.327 0.000 1.158 35 A CA 1.279 53.457 52.037 0.235 0.000 0.661 35 A CB -0.130 18.962 19.000 0.152 0.000 0.801 35 A HN 0.642 nan 8.150 nan 0.000 0.452 36 A N -0.700 122.257 122.820 0.228 0.000 2.386 36 A HA 0.752 5.075 4.320 0.005 0.000 0.311 36 A C -0.495 177.039 177.584 -0.084 0.000 1.068 36 A CA -0.310 51.804 52.037 0.129 0.000 0.743 36 A CB 0.897 19.946 19.000 0.082 0.000 1.258 36 A HN 0.882 nan 8.150 nan 0.000 0.429 37 M N 2.219 121.662 119.600 -0.260 0.000 2.550 37 M HA 0.854 5.337 4.480 0.005 0.000 0.292 37 M C -1.314 174.836 176.300 -0.250 0.000 1.221 37 M CA -0.540 54.472 55.300 -0.479 0.000 0.873 37 M CB 2.167 34.019 32.600 -1.247 0.000 1.727 37 M HN 0.785 nan 8.290 nan 0.000 0.459 38 M N 4.007 123.480 119.600 -0.211 0.000 2.326 38 M HA 0.527 5.010 4.480 0.005 0.000 0.292 38 M C -2.480 173.724 176.300 -0.160 0.000 1.081 38 M CA -0.641 54.572 55.300 -0.146 0.000 0.919 38 M CB 2.038 34.573 32.600 -0.109 0.000 1.634 38 M HN 0.892 nan 8.290 nan 0.000 0.451 39 L N 5.285 126.430 121.223 -0.131 0.000 2.272 39 L HA 0.686 5.029 4.340 0.005 0.000 0.289 39 L C -0.879 175.805 176.870 -0.310 0.000 1.032 39 L CA -0.800 53.940 54.840 -0.167 0.000 0.810 39 L CB 1.683 43.743 42.059 0.002 0.000 1.205 39 L HN 0.556 nan 8.230 nan 0.000 0.422 40 V N 3.740 123.374 119.914 -0.466 0.000 2.525 40 V HA 0.772 4.894 4.120 0.005 0.000 0.299 40 V C -0.246 175.288 176.094 -0.932 0.000 1.034 40 V CA -0.277 61.610 62.300 -0.689 0.000 0.863 40 V CB 1.764 33.260 31.823 -0.545 0.000 0.999 40 V HN 0.806 nan 8.190 nan 0.000 0.423 41 A N 6.591 128.636 122.820 -1.292 0.000 2.306 41 A HA 0.918 5.241 4.320 0.005 0.000 0.314 41 A C -1.071 176.030 177.584 -0.806 0.000 1.164 41 A CA -0.334 51.090 52.037 -1.020 0.000 0.822 41 A CB 0.632 18.793 19.000 -1.399 0.000 1.130 41 A HN 0.793 nan 8.150 nan 0.000 0.496 42 F N 0.443 120.273 119.950 -0.199 0.000 2.577 42 F HA 0.351 4.881 4.527 0.005 0.000 0.318 42 F C -0.064 175.739 175.800 0.006 0.000 1.065 42 F CA -0.644 57.307 58.000 -0.082 0.000 0.929 42 F CB 1.952 40.921 39.000 -0.051 0.000 1.237 42 F HN 0.487 nan 8.300 nan 0.000 0.468 43 D N 1.472 122.004 120.400 0.220 0.000 2.302 43 D HA 0.288 4.931 4.640 0.005 0.000 0.248 43 D C -0.466 175.938 176.300 0.174 0.000 1.094 43 D CA -0.085 54.026 54.000 0.185 0.000 0.897 43 D CB 2.130 43.016 40.800 0.142 0.000 1.200 43 D HN 0.070 nan 8.370 nan 0.000 0.429 44 V N 2.789 122.798 119.914 0.157 0.000 2.461 44 V HA 0.091 4.214 4.120 0.005 0.000 0.275 44 V C 1.254 177.420 176.094 0.121 0.000 1.047 44 V CA -0.300 62.068 62.300 0.112 0.000 0.955 44 V CB 1.134 33.011 31.823 0.089 0.000 0.988 44 V HN 0.410 nan 8.190 nan 0.000 0.471 45 L N 4.062 125.325 121.223 0.068 0.000 2.667 45 L HA 0.405 4.748 4.340 0.005 0.000 0.232 45 L C 1.224 178.128 176.870 0.057 0.000 1.138 45 L CA -0.024 54.854 54.840 0.063 0.000 0.921 45 L CB 0.033 42.116 42.059 0.039 0.000 1.180 45 L HN 0.701 nan 8.230 nan 0.000 0.487 46 A N 0.454 123.309 122.820 0.059 0.000 2.440 46 A HA 0.288 4.611 4.320 0.005 0.000 0.251 46 A C 1.325 179.038 177.584 0.215 0.000 1.089 46 A CA 0.303 52.374 52.037 0.057 0.000 0.779 46 A CB 0.479 19.417 19.000 -0.102 0.000 1.022 46 A HN 0.369 nan 8.150 nan 0.000 0.492 47 S N 1.001 116.781 115.700 0.132 0.000 2.439 47 S HA 0.080 4.553 4.470 0.005 0.000 0.224 47 S C 0.360 175.030 174.600 0.117 0.000 1.029 47 S CA 0.678 58.937 58.200 0.097 0.000 0.946 47 S CB -0.253 62.965 63.200 0.031 0.000 0.797 47 S HN 0.872 nan 8.310 nan 0.000 0.504 48 D N -0.045 120.452 120.400 0.162 0.000 2.592 48 D HA 0.331 4.974 4.640 0.005 0.000 0.263 48 D C 0.417 176.829 176.300 0.187 0.000 1.132 48 D CA -0.983 53.116 54.000 0.166 0.000 0.996 48 D CB 1.308 42.141 40.800 0.055 0.000 1.442 48 D HN -0.038 nan 8.370 nan 0.000 0.486 49 K N -0.194 120.294 120.400 0.147 0.000 2.103 49 K HA -0.134 4.189 4.320 0.005 0.000 0.207 49 K C 1.866 178.411 176.600 -0.093 0.000 1.048 49 K CA 1.652 57.944 56.287 0.010 0.000 0.930 49 K CB -0.468 32.046 32.500 0.023 0.000 0.716 49 K HN 0.454 nan 8.250 nan 0.000 0.444 50 A N 1.201 123.991 122.820 -0.049 0.000 1.940 50 A HA -0.206 4.117 4.320 0.005 0.000 0.219 50 A C 1.572 179.091 177.584 -0.108 0.000 1.176 50 A CA 2.147 54.143 52.037 -0.069 0.000 0.631 50 A CB -0.485 18.490 19.000 -0.042 0.000 0.814 50 A HN 0.381 nan 8.150 nan 0.000 0.446 51 D N -1.017 119.319 120.400 -0.107 0.000 2.249 51 D HA -0.017 4.626 4.640 0.005 0.000 0.205 51 D C 1.765 177.916 176.300 -0.249 0.000 0.962 51 D CA 0.535 54.457 54.000 -0.131 0.000 0.860 51 D CB -0.222 40.534 40.800 -0.073 0.000 0.955 51 D HN 0.315 nan 8.370 nan 0.000 0.505 52 L N 1.341 122.330 121.223 -0.390 0.000 2.017 52 L HA -0.139 4.204 4.340 0.005 0.000 0.208 52 L C 2.124 178.602 176.870 -0.653 0.000 1.073 52 L CA 1.850 56.259 54.840 -0.719 0.000 0.745 52 L CB -0.544 40.881 42.059 -1.057 0.000 0.894 52 L HN -0.014 nan 8.230 nan 0.000 0.432 53 E N -0.584 119.381 120.200 -0.391 0.000 2.058 53 E HA -0.320 4.033 4.350 0.005 0.000 0.194 53 E C 2.446 178.963 176.600 -0.138 0.000 0.997 53 E CA 1.400 57.693 56.400 -0.179 0.000 0.801 53 E CB -0.268 29.376 29.700 -0.093 0.000 0.746 53 E HN 0.433 nan 8.360 nan 0.000 0.450 54 R N 0.008 120.413 120.500 -0.159 0.000 2.103 54 R HA -0.203 4.140 4.340 0.005 0.000 0.242 54 R C 2.507 178.745 176.300 -0.103 0.000 1.142 54 R CA 1.593 57.617 56.100 -0.127 0.000 0.960 54 R CB -0.345 29.888 30.300 -0.112 0.000 0.858 54 R HN 0.319 nan 8.270 nan 0.000 0.439 55 L N -0.211 120.931 121.223 -0.135 0.000 2.005 55 L HA -0.097 4.246 4.340 0.005 0.000 0.207 55 L C 1.869 178.784 176.870 0.074 0.000 1.072 55 L CA 1.721 56.507 54.840 -0.091 0.000 0.744 55 L CB -0.677 41.274 42.059 -0.179 0.000 0.895 55 L HN 0.077 nan 8.230 nan 0.000 0.433 56 F N 0.617 120.512 119.950 -0.092 0.000 2.126 56 F HA -0.179 4.350 4.527 0.004 0.000 0.299 56 F C 2.721 178.572 175.800 0.086 0.000 1.096 56 F CA 1.424 59.439 58.000 0.025 0.000 1.255 56 F CB -1.012 38.053 39.000 0.108 0.000 0.997 56 F HN 0.167 nan 8.300 nan 0.000 0.479 57 R N -0.583 120.027 120.500 0.184 0.000 2.075 57 R HA -0.143 4.199 4.340 0.005 0.000 0.232 57 R C 2.127 178.413 176.300 -0.025 0.000 1.126 57 R CA 0.998 57.111 56.100 0.022 0.000 0.963 57 R CB -0.816 29.376 30.300 -0.179 0.000 0.858 57 R HN 0.184 nan 8.270 nan 0.000 0.435 58 L N 1.099 122.289 121.223 -0.054 0.000 2.083 58 L HA -0.107 4.235 4.340 0.005 0.000 0.209 58 L C 1.869 178.634 176.870 -0.176 0.000 1.083 58 L CA 1.589 56.364 54.840 -0.109 0.000 0.752 58 L CB -0.263 41.738 42.059 -0.097 0.000 0.899 58 L HN 0.142 nan 8.230 nan 0.000 0.433 59 L N -1.544 119.554 121.223 -0.208 0.000 2.093 59 L HA -0.167 4.176 4.340 0.005 0.000 0.208 59 L C 2.278 178.763 176.870 -0.643 0.000 1.085 59 L CA 1.418 55.916 54.840 -0.570 0.000 0.755 59 L CB -1.051 40.578 42.059 -0.717 0.000 0.904 59 L HN 0.247 nan 8.230 nan 0.000 0.435 60 T N -0.534 113.909 114.554 -0.184 0.000 2.684 60 T HA -0.239 4.114 4.350 0.005 0.000 0.267 60 T C 1.860 176.432 174.700 -0.212 0.000 1.036 60 T CA 1.451 63.461 62.100 -0.150 0.000 1.148 60 T CB -0.238 68.615 68.868 -0.025 0.000 0.863 60 T HN 0.432 nan 8.240 nan 0.000 0.436 61 Q N 0.360 120.073 119.800 -0.146 0.000 2.079 61 Q HA -0.014 4.329 4.340 0.005 0.000 0.200 61 Q C 2.653 178.584 176.000 -0.115 0.000 0.974 61 Q CA 0.735 56.471 55.803 -0.112 0.000 0.840 61 Q CB -0.193 28.481 28.738 -0.107 0.000 0.898 61 Q HN 0.318 nan 8.270 nan 0.000 0.430 62 R N 0.525 120.940 120.500 -0.141 0.000 2.066 62 R HA -0.053 4.290 4.340 0.005 0.000 0.232 62 R C 2.166 178.544 176.300 0.129 0.000 1.131 62 R CA 1.057 57.146 56.100 -0.018 0.000 0.955 62 R CB -0.838 29.446 30.300 -0.026 0.000 0.851 62 R HN 0.259 nan 8.270 nan 0.000 0.432 63 F N 0.926 120.725 119.950 -0.251 0.000 2.134 63 F HA -0.013 4.517 4.527 0.004 0.000 0.299 63 F C 2.459 177.798 175.800 -0.769 0.000 1.097 63 F CA 0.527 58.262 58.000 -0.442 0.000 1.264 63 F CB -1.375 37.353 39.000 -0.453 0.000 1.001 63 F HN 0.056 nan 8.300 nan 0.000 0.479 64 A N -0.479 121.897 122.820 -0.739 0.000 1.972 64 A HA -0.216 4.107 4.320 0.005 0.000 0.219 64 A C 2.142 179.628 177.584 -0.164 0.000 1.169 64 A CA 1.445 53.118 52.037 -0.606 0.000 0.635 64 A CB -1.308 17.500 19.000 -0.321 0.000 0.810 64 A HN 0.351 nan 8.150 nan 0.000 0.446 65 F N 0.462 120.304 119.950 -0.179 0.000 2.149 65 F HA 0.001 4.530 4.527 0.004 0.000 0.294 65 F C 1.812 177.568 175.800 -0.072 0.000 1.095 65 F CA 1.410 59.357 58.000 -0.087 0.000 1.276 65 F CB -0.392 38.569 39.000 -0.067 0.000 1.023 65 F HN 0.117 nan 8.300 nan 0.000 0.480 66 L N 0.287 121.350 121.223 -0.267 0.000 2.012 66 L HA -0.219 4.124 4.340 0.005 0.000 0.210 66 L C 2.624 179.317 176.870 -0.295 0.000 1.073 66 L CA 2.002 56.658 54.840 -0.307 0.000 0.748 66 L CB -1.453 40.572 42.059 -0.058 0.000 0.891 66 L HN 0.366 nan 8.230 nan 0.000 0.431 67 T N -4.224 110.198 114.554 -0.220 0.000 2.995 67 T HA -0.104 4.249 4.350 0.005 0.000 0.269 67 T C 1.799 176.423 174.700 -0.126 0.000 1.091 67 T CA 0.594 62.608 62.100 -0.142 0.000 1.128 67 T CB -0.025 68.803 68.868 -0.066 0.000 0.891 67 T HN 0.194 nan 8.240 nan 0.000 0.492 68 Q N 0.993 120.695 119.800 -0.163 0.000 2.376 68 Q HA 0.381 4.724 4.340 0.005 0.000 0.206 68 Q C 1.429 177.322 176.000 -0.178 0.000 0.921 68 Q CA 0.816 56.554 55.803 -0.107 0.000 0.911 68 Q CB 0.184 28.906 28.738 -0.027 0.000 1.032 68 Q HN 0.785 nan 8.270 nan 0.000 0.510 69 G N -0.504 108.068 108.800 -0.379 0.000 2.756 69 G HA2 0.217 4.180 3.960 0.005 0.000 0.678 69 G HA3 0.217 4.180 3.960 0.005 0.000 0.678 69 G C -0.095 174.534 174.900 -0.451 0.000 1.349 69 G CA -0.175 44.626 45.100 -0.499 0.000 0.847 69 G HN 0.676 nan 8.290 nan 0.000 0.548 70 G N -1.682 106.857 108.800 -0.436 0.000 2.339 70 G HA2 0.710 4.673 3.960 0.005 0.000 0.302 70 G HA3 0.710 4.673 3.960 0.005 0.000 0.302 70 G C 0.003 174.964 174.900 0.102 0.000 1.425 70 G CA 0.879 45.986 45.100 0.012 0.000 0.899 70 G HN 2.515 nan 8.290 nan 0.000 0.619 71 A N -0.190 122.830 122.820 0.333 0.000 2.565 71 A HA 0.629 4.952 4.320 0.005 0.000 0.237 71 A C 1.268 179.011 177.584 0.265 0.000 1.053 71 A CA 1.083 53.303 52.037 0.305 0.000 0.755 71 A CB -0.074 19.059 19.000 0.221 0.000 0.980 71 A HN 2.479 nan 8.150 nan 0.000 0.506 72 A N 4.729 127.672 122.820 0.206 0.000 2.520 72 A HA 0.482 4.805 4.320 0.005 0.000 0.245 72 A C -1.822 175.858 177.584 0.160 0.000 1.072 72 A CA -0.951 51.211 52.037 0.209 0.000 0.761 72 A CB -0.558 18.531 19.000 0.148 0.000 1.004 72 A HN 0.713 nan 8.150 nan 0.000 0.499 73 P HA 0.081 nan 4.420 nan 0.000 0.261 73 P C -0.196 177.127 177.300 0.038 0.000 1.203 73 P CA 0.180 63.295 63.100 0.027 0.000 0.767 73 P CB 0.440 32.106 31.700 -0.057 0.000 0.785 74 E N 3.180 123.401 120.200 0.034 0.000 2.404 74 E HA 0.151 4.503 4.350 0.005 0.000 0.261 74 E C -0.217 176.392 176.600 0.015 0.000 1.074 74 E CA -0.157 56.261 56.400 0.030 0.000 0.917 74 E CB 0.259 29.977 29.700 0.030 0.000 0.965 74 E HN 0.399 nan 8.360 nan 0.000 0.433 75 T N 2.943 117.506 114.554 0.014 0.000 3.042 75 T HA 0.362 4.715 4.350 0.005 0.000 0.356 75 T C -1.728 172.975 174.700 0.004 0.000 1.233 75 T CA -1.457 60.646 62.100 0.005 0.000 1.038 75 T CB 1.118 69.987 68.868 0.003 0.000 1.089 75 T HN 0.395 nan 8.240 nan 0.000 0.531 76 P HA -0.003 nan 4.420 nan 0.000 0.220 76 P C 0.272 177.572 177.300 -0.000 0.000 1.152 76 P CA 0.620 63.721 63.100 0.002 0.000 0.812 76 P CB 0.140 31.841 31.700 0.000 0.000 0.792 77 N N 1.077 119.775 118.700 -0.003 0.000 2.609 77 N HA 0.139 4.881 4.740 0.005 0.000 0.234 77 N C -1.914 173.593 175.510 -0.005 0.000 1.001 77 N CA -2.496 50.552 53.050 -0.005 0.000 0.926 77 N CB 0.706 39.189 38.487 -0.007 0.000 1.130 77 N HN -0.052 nan 8.380 nan 0.000 0.510 78 P HA 0.040 nan 4.420 nan 0.000 0.247 78 P C 0.447 177.744 177.300 -0.005 0.000 1.225 78 P CA 0.438 63.536 63.100 -0.003 0.000 0.768 78 P CB 0.298 31.998 31.700 0.001 0.000 1.020 79 R N -0.806 119.690 120.500 -0.006 0.000 2.297 79 R HA 0.220 4.563 4.340 0.005 0.000 0.197 79 R C 0.939 177.232 176.300 -0.011 0.000 0.943 79 R CA 0.035 56.131 56.100 -0.007 0.000 1.038 79 R CB -0.076 30.220 30.300 -0.007 0.000 0.957 79 R HN 0.276 nan 8.270 nan 0.000 0.484 80 L N 1.319 122.534 121.223 -0.013 0.000 2.399 80 L HA 0.362 4.705 4.340 0.005 0.000 0.265 80 L C -2.054 174.804 176.870 -0.020 0.000 1.089 80 L CA -2.386 52.443 54.840 -0.019 0.000 0.802 80 L CB 0.548 42.594 42.059 -0.021 0.000 1.180 80 L HN -0.231 nan 8.230 nan 0.000 0.454 81 P HA 0.115 nan 4.420 nan 0.000 0.269 81 P C -2.490 174.792 177.300 -0.030 0.000 1.215 81 P CA -0.836 62.245 63.100 -0.031 0.000 0.780 81 P CB -0.313 31.359 31.700 -0.046 0.000 0.898 82 P HA 0.057 nan 4.420 nan 0.000 0.265 82 P C 0.631 177.915 177.300 -0.027 0.000 1.193 82 P CA 0.250 63.343 63.100 -0.012 0.000 0.765 82 P CB 0.332 32.034 31.700 0.003 0.000 0.823 83 L N 0.562 121.774 121.223 -0.018 0.000 2.376 83 L HA -0.012 4.331 4.340 0.005 0.000 0.219 83 L C 0.850 177.722 176.870 0.004 0.000 1.133 83 L CA 1.231 56.054 54.840 -0.028 0.000 0.816 83 L CB -0.351 41.699 42.059 -0.014 0.000 0.933 83 L HN 0.452 nan 8.230 nan 0.000 0.449 84 D N -2.329 118.092 120.400 0.036 0.000 2.671 84 D HA 0.126 4.769 4.640 0.005 0.000 0.232 84 D C 0.956 177.297 176.300 0.069 0.000 1.114 84 D CA -0.078 53.974 54.000 0.087 0.000 0.858 84 D CB 1.512 42.408 40.800 0.161 0.000 1.544 84 D HN -0.092 nan 8.370 nan 0.000 0.471 85 S N 2.073 117.818 115.700 0.074 0.000 2.447 85 S HA 0.097 4.570 4.470 0.005 0.000 0.233 85 S C 1.875 176.527 174.600 0.086 0.000 1.006 85 S CA 0.862 59.099 58.200 0.062 0.000 0.957 85 S CB -0.371 62.859 63.200 0.050 0.000 0.773 85 S HN 1.190 nan 8.310 nan 0.000 0.507 86 G N 1.761 110.637 108.800 0.125 0.000 2.162 86 G HA2 -0.310 3.653 3.960 0.005 0.000 0.260 86 G HA3 -0.310 3.653 3.960 0.005 0.000 0.260 86 G C 0.595 175.543 174.900 0.081 0.000 0.976 86 G CA 0.416 45.572 45.100 0.092 0.000 0.655 86 G HN 1.119 nan 8.290 nan 0.000 0.533 87 I N -2.200 118.438 120.570 0.113 0.000 3.251 87 I HA 0.363 4.535 4.170 0.005 0.000 0.277 87 I C 1.806 177.950 176.117 0.046 0.000 1.268 87 I CA 0.617 61.965 61.300 0.080 0.000 1.449 87 I CB -0.156 37.898 38.000 0.091 0.000 1.083 87 I HN 0.206 nan 8.210 nan 0.000 0.464 88 L N 1.431 122.662 121.223 0.014 0.000 2.640 88 L HA 0.468 4.811 4.340 0.005 0.000 0.230 88 L C 1.240 178.092 176.870 -0.029 0.000 1.123 88 L CA 0.406 55.204 54.840 -0.070 0.000 0.900 88 L CB -0.321 41.575 42.059 -0.272 0.000 1.146 88 L HN 0.599 nan 8.230 nan 0.000 0.484 89 G N 0.303 109.110 108.800 0.012 0.000 2.584 89 G HA2 -0.259 3.704 3.960 0.005 0.000 0.229 89 G HA3 -0.259 3.704 3.960 0.005 0.000 0.229 89 G C 0.687 175.616 174.900 0.049 0.000 1.320 89 G CA -0.302 44.818 45.100 0.033 0.000 0.891 89 G HN 0.208 nan 8.290 nan 0.000 0.573 90 G N -1.104 107.740 108.800 0.073 0.000 2.443 90 G HA2 0.248 4.211 3.960 0.005 0.000 0.219 90 G HA3 0.248 4.211 3.960 0.005 0.000 0.219 90 G C 0.622 175.619 174.900 0.163 0.000 1.131 90 G CA 1.888 47.050 45.100 0.103 0.000 0.775 90 G HN 1.246 nan 8.290 nan 0.000 0.547 91 Y N 0.976 121.269 120.300 -0.013 0.000 2.328 91 Y HA 0.502 5.054 4.550 0.005 0.000 0.336 91 Y C -0.648 175.202 175.900 -0.083 0.000 0.960 91 Y CA -2.409 55.675 58.100 -0.027 0.000 1.134 91 Y CB 1.123 39.566 38.460 -0.028 0.000 1.166 91 Y HN -0.145 nan 8.280 nan 0.000 0.464 92 I N 6.742 126.924 120.570 -0.647 0.000 2.243 92 I HA 0.276 4.448 4.170 0.005 0.000 0.297 92 I C 0.746 176.258 176.117 -1.009 0.000 1.161 92 I CA -0.444 60.439 61.300 -0.696 0.000 1.298 92 I CB -0.885 36.825 38.000 -0.483 0.000 1.475 92 I HN 0.719 nan 8.210 nan 0.000 0.561 93 A N 9.515 131.832 122.820 -0.839 0.000 2.445 93 A HA 0.371 4.694 4.320 0.005 0.000 0.242 93 A C -0.935 176.454 177.584 -0.324 0.000 1.075 93 A CA -0.721 50.994 52.037 -0.536 0.000 0.777 93 A CB -0.140 18.804 19.000 -0.093 0.000 1.013 93 A HN 0.500 nan 8.150 nan 0.000 0.493 94 P HA -0.115 nan 4.420 nan 0.000 0.217 94 P C 0.238 177.481 177.300 -0.095 0.000 1.151 94 P CA 1.302 64.314 63.100 -0.145 0.000 0.828 94 P CB -0.178 31.479 31.700 -0.072 0.000 0.788 95 D N -0.445 119.921 120.400 -0.058 0.000 2.701 95 D HA -0.191 4.452 4.640 0.005 0.000 0.235 95 D C -0.033 176.256 176.300 -0.018 0.000 1.155 95 D CA 0.862 54.843 54.000 -0.032 0.000 0.649 95 D CB -1.978 38.793 40.800 -0.048 0.000 1.050 95 D HN 0.021 nan 8.370 nan 0.000 0.425 96 N N -1.880 116.814 118.700 -0.009 0.000 2.708 96 N HA -0.249 4.494 4.740 0.005 0.000 0.251 96 N C -0.097 175.412 175.510 -0.001 0.000 1.123 96 N CA 0.868 53.920 53.050 0.005 0.000 0.739 96 N CB -1.085 37.414 38.487 0.020 0.000 1.113 96 N HN 0.534 nan 8.380 nan 0.000 0.561 97 L N 1.346 122.554 121.223 -0.026 0.000 2.499 97 L HA 0.219 4.561 4.340 0.005 0.000 0.273 97 L C 0.820 177.678 176.870 -0.020 0.000 1.195 97 L CA 0.589 55.406 54.840 -0.038 0.000 0.882 97 L CB 0.637 42.653 42.059 -0.072 0.000 1.133 97 L HN 0.288 nan 8.230 nan 0.000 0.483 98 T N 3.573 118.113 114.554 -0.023 0.000 2.893 98 T HA 0.715 5.068 4.350 0.005 0.000 0.293 98 T C -0.472 174.189 174.700 -0.066 0.000 1.027 98 T CA -0.672 61.427 62.100 -0.001 0.000 0.988 98 T CB 1.091 69.975 68.868 0.026 0.000 1.043 98 T HN 0.454 nan 8.240 nan 0.000 0.461 99 I N 2.474 122.997 120.570 -0.079 0.000 2.439 99 I HA 0.349 4.522 4.170 0.005 0.000 0.285 99 I C -0.397 175.677 176.117 -0.071 0.000 1.021 99 I CA -0.812 60.333 61.300 -0.258 0.000 1.091 99 I CB 2.234 39.748 38.000 -0.810 0.000 1.242 99 I HN 0.686 nan 8.210 nan 0.000 0.439 100 T N 6.658 121.182 114.554 -0.051 0.000 2.756 100 T HA 0.382 4.734 4.350 0.005 0.000 0.290 100 T C -0.402 174.298 174.700 -0.001 0.000 0.985 100 T CA -0.409 61.715 62.100 0.041 0.000 0.955 100 T CB 1.336 70.235 68.868 0.051 0.000 0.930 100 T HN 0.196 nan 8.240 nan 0.000 0.451 101 L N 4.742 125.949 121.223 -0.025 0.000 2.290 101 L HA 0.623 4.966 4.340 0.005 0.000 0.284 101 L C 0.154 176.978 176.870 -0.076 0.000 1.078 101 L CA 0.068 54.815 54.840 -0.156 0.000 0.815 101 L CB 0.320 42.015 42.059 -0.607 0.000 1.162 101 L HN 0.759 nan 8.230 nan 0.000 0.435 102 S N 4.100 119.785 115.700 -0.024 0.000 2.599 102 S HA 0.871 5.343 4.470 0.005 0.000 0.287 102 S C -0.588 174.154 174.600 0.237 0.000 1.105 102 S CA -0.520 57.754 58.200 0.125 0.000 0.899 102 S CB 1.675 64.968 63.200 0.154 0.000 1.100 102 S HN 0.864 nan 8.310 nan 0.000 0.482 103 V N -0.661 119.523 119.914 0.450 0.000 2.555 103 V HA 0.947 5.070 4.120 0.005 0.000 0.302 103 V C 0.439 176.945 176.094 0.687 0.000 1.038 103 V CA -0.406 62.195 62.300 0.501 0.000 0.887 103 V CB 0.845 32.912 31.823 0.406 0.000 0.991 103 V HN 1.223 nan 8.190 nan 0.000 0.434 104 G N 1.499 110.680 108.800 0.635 0.000 2.507 104 G HA2 0.255 4.218 3.960 0.005 0.000 0.271 104 G HA3 0.255 4.218 3.960 0.005 0.000 0.271 104 G C 0.627 175.808 174.900 0.469 0.000 1.189 104 G CA 0.092 45.465 45.100 0.454 0.000 0.859 104 G HN 1.110 nan 8.290 nan 0.000 0.542 105 H N 0.989 120.237 119.070 0.297 0.000 2.368 105 H HA -0.260 4.299 4.556 0.005 0.000 0.292 105 H C 2.431 177.950 175.328 0.318 0.000 1.117 105 H CA 2.458 58.694 56.048 0.314 0.000 1.231 105 H CB -0.185 29.664 29.762 0.145 0.000 1.359 105 H HN 0.514 nan 8.280 nan 0.000 0.490 106 S N -0.007 115.877 115.700 0.307 0.000 2.481 106 S HA -0.098 4.375 4.470 0.005 0.000 0.231 106 S C 2.248 176.936 174.600 0.146 0.000 0.996 106 S CA 0.838 59.160 58.200 0.203 0.000 0.942 106 S CB -0.511 62.798 63.200 0.183 0.000 0.768 106 S HN 0.314 nan 8.310 nan 0.000 0.520 107 L N 0.349 121.663 121.223 0.151 0.000 2.201 107 L HA 0.266 4.609 4.340 0.005 0.000 0.212 107 L C 0.885 177.675 176.870 -0.134 0.000 1.105 107 L CA 1.337 56.190 54.840 0.022 0.000 0.775 107 L CB -0.574 41.376 42.059 -0.180 0.000 0.913 107 L HN 0.316 nan 8.230 nan 0.000 0.440 108 F N -0.168 119.830 119.950 0.081 0.000 2.701 108 F HA 0.146 4.675 4.527 0.004 0.000 0.295 108 F C 1.045 176.815 175.800 -0.051 0.000 1.165 108 F CA -0.908 57.102 58.000 0.016 0.000 1.399 108 F CB -0.837 38.143 39.000 -0.032 0.000 0.996 108 F HN 0.233 nan 8.300 nan 0.000 0.513 109 D N -0.473 119.949 120.400 0.036 0.000 2.430 109 D HA -0.025 4.618 4.640 0.005 0.000 0.285 109 D C 1.464 177.717 176.300 -0.079 0.000 1.210 109 D CA -0.136 53.850 54.000 -0.023 0.000 1.080 109 D CB 0.041 40.819 40.800 -0.037 0.000 1.134 109 D HN 0.150 nan 8.370 nan 0.000 0.562 110 E N -0.137 119.996 120.200 -0.112 0.000 2.427 110 E HA -0.116 4.237 4.350 0.005 0.000 0.196 110 E C 1.786 178.255 176.600 -0.218 0.000 1.028 110 E CA 0.385 56.715 56.400 -0.117 0.000 0.864 110 E CB -0.326 29.325 29.700 -0.083 0.000 0.813 110 E HN 0.420 nan 8.360 nan 0.000 0.514 111 R N -0.210 120.033 120.500 -0.428 0.000 2.083 111 R HA -0.063 4.279 4.340 0.005 0.000 0.237 111 R C 1.005 176.916 176.300 -0.648 0.000 1.137 111 R CA 1.858 57.503 56.100 -0.759 0.000 0.951 111 R CB -0.196 29.190 30.300 -1.523 0.000 0.851 111 R HN 0.201 nan 8.270 nan 0.000 0.434 112 F N -1.653 118.248 119.950 -0.082 0.000 2.688 112 F HA 0.378 4.907 4.527 0.004 0.000 0.310 112 F C 1.144 176.898 175.800 -0.077 0.000 1.098 112 F CA -0.035 57.901 58.000 -0.106 0.000 1.228 112 F CB 0.787 39.680 39.000 -0.177 0.000 1.042 112 F HN 0.139 nan 8.300 nan 0.000 0.557 113 G N 1.074 109.905 108.800 0.052 0.000 2.160 113 G HA2 -0.302 3.661 3.960 0.005 0.000 0.251 113 G HA3 -0.302 3.661 3.960 0.005 0.000 0.251 113 G C 0.840 175.791 174.900 0.084 0.000 1.008 113 G CA 0.614 45.744 45.100 0.051 0.000 0.724 113 G HN 0.453 nan 8.290 nan 0.000 0.514 114 L N -0.478 120.816 121.223 0.118 0.000 2.585 114 L HA 0.312 4.655 4.340 0.005 0.000 0.226 114 L C 2.960 180.030 176.870 0.334 0.000 1.113 114 L CA 0.753 55.709 54.840 0.193 0.000 0.876 114 L CB -0.350 41.763 42.059 0.090 0.000 1.072 114 L HN 0.347 nan 8.230 nan 0.000 0.468 115 A N 1.634 124.589 122.820 0.226 0.000 1.940 115 A HA -0.187 4.136 4.320 0.005 0.000 0.221 115 A C -0.133 177.534 177.584 0.138 0.000 1.190 115 A CA 1.987 54.134 52.037 0.182 0.000 0.647 115 A CB -1.743 17.315 19.000 0.096 0.000 0.821 115 A HN 0.309 nan 8.150 nan 0.000 0.457 116 P HA -0.046 nan 4.420 nan 0.000 0.229 116 P C 0.855 178.232 177.300 0.128 0.000 1.160 116 P CA 0.746 63.906 63.100 0.100 0.000 0.777 116 P CB 0.121 31.873 31.700 0.088 0.000 0.814 117 Q N -1.516 118.406 119.800 0.204 0.000 2.360 117 Q HA 0.155 4.498 4.340 0.005 0.000 0.202 117 Q C 0.817 176.986 176.000 0.282 0.000 0.915 117 Q CA -0.151 55.849 55.803 0.329 0.000 0.943 117 Q CB -0.349 28.591 28.738 0.335 0.000 1.064 117 Q HN 0.389 nan 8.270 nan 0.000 0.511 118 M N 2.873 122.414 119.600 -0.098 0.000 2.252 118 M HA 0.080 4.563 4.480 0.005 0.000 0.348 118 M C -2.112 173.964 176.300 -0.373 0.000 1.334 118 M CA -1.370 53.537 55.300 -0.655 0.000 1.071 118 M CB 0.575 32.870 32.600 -0.508 0.000 1.763 118 M HN -0.185 nan 8.290 nan 0.000 0.452 119 P HA -0.028 nan 4.420 nan 0.000 0.262 119 P C -0.157 177.095 177.300 -0.080 0.000 1.182 119 P CA 0.389 63.251 63.100 -0.397 0.000 0.761 119 P CB 0.405 31.710 31.700 -0.658 0.000 0.795 120 K N 2.526 122.920 120.400 -0.011 0.000 2.127 120 K HA -0.199 4.123 4.320 0.005 0.000 0.208 120 K C 1.036 177.667 176.600 0.051 0.000 1.047 120 K CA 1.462 57.763 56.287 0.023 0.000 0.927 120 K CB 0.081 32.591 32.500 0.018 0.000 0.716 120 K HN 0.351 nan 8.250 nan 0.000 0.450 121 K N 0.122 120.582 120.400 0.100 0.000 2.358 121 K HA 0.091 4.413 4.320 0.005 0.000 0.200 121 K C 0.043 176.707 176.600 0.107 0.000 1.030 121 K CA -0.223 56.041 56.287 -0.038 0.000 1.097 121 K CB 0.130 32.392 32.500 -0.395 0.000 0.862 121 K HN 0.014 nan 8.250 nan 0.000 0.534 122 L N 3.310 124.731 121.223 0.330 0.000 2.462 122 L HA 0.026 4.368 4.340 0.005 0.000 0.272 122 L C -0.082 176.995 176.870 0.344 0.000 1.166 122 L CA 0.713 55.787 54.840 0.389 0.000 0.880 122 L CB 0.132 42.392 42.059 0.334 0.000 1.142 122 L HN 0.281 nan 8.230 nan 0.000 0.473 123 Q N 3.359 123.353 119.800 0.324 0.000 2.418 123 Q HA 0.452 4.795 4.340 0.005 0.000 0.282 123 Q C -1.120 174.917 176.000 0.063 0.000 1.044 123 Q CA -1.108 54.776 55.803 0.136 0.000 0.813 123 Q CB 1.266 30.063 28.738 0.098 0.000 1.428 123 Q HN 0.456 nan 8.270 nan 0.000 0.402 124 K N 1.475 121.674 120.400 -0.336 0.000 2.489 124 K HA 0.057 4.380 4.320 0.005 0.000 0.278 124 K C -0.123 176.371 176.600 -0.176 0.000 1.000 124 K CA 0.172 56.274 56.287 -0.308 0.000 1.012 124 K CB 0.534 32.752 32.500 -0.471 0.000 0.903 124 K HN 0.633 nan 8.250 nan 0.000 0.485 125 M N 3.278 122.699 119.600 -0.299 0.000 2.238 125 M HA -0.005 4.478 4.480 0.005 0.000 0.350 125 M C -0.179 176.035 176.300 -0.144 0.000 1.321 125 M CA 0.497 55.481 55.300 -0.528 0.000 1.097 125 M CB 0.427 32.460 32.600 -0.945 0.000 1.713 125 M HN 0.699 nan 8.290 nan 0.000 0.455 126 T N 3.106 117.569 114.554 -0.152 0.000 2.908 126 T HA 0.551 4.904 4.350 0.005 0.000 0.290 126 T C -0.299 174.230 174.700 -0.284 0.000 1.034 126 T CA -1.226 60.777 62.100 -0.160 0.000 1.010 126 T CB 1.204 69.982 68.868 -0.150 0.000 1.068 126 T HN 0.867 nan 8.240 nan 0.000 0.481 127 R N 0.976 121.348 120.500 -0.214 0.000 2.679 127 R HA 0.346 4.688 4.340 0.005 0.000 0.268 127 R C -1.164 174.912 176.300 -0.373 0.000 1.044 127 R CA -0.354 55.630 56.100 -0.193 0.000 1.105 127 R CB -0.075 30.181 30.300 -0.073 0.000 0.989 127 R HN 0.521 nan 8.270 nan 0.000 0.447 128 F N 2.130 122.093 119.950 0.023 0.000 2.408 128 F HA 0.328 4.858 4.527 0.004 0.000 0.325 128 F C -1.187 174.607 175.800 -0.010 0.000 1.082 128 F CA -2.757 55.246 58.000 0.006 0.000 1.032 128 F CB 0.935 39.936 39.000 0.003 0.000 1.259 128 F HN 0.397 nan 8.300 nan 0.000 0.503 129 P HA -0.214 nan 4.420 nan 0.000 0.217 129 P C 0.844 178.179 177.300 0.058 0.000 1.148 129 P CA 1.645 64.790 63.100 0.075 0.000 0.834 129 P CB 0.131 31.865 31.700 0.057 0.000 0.783 130 N N -1.513 117.231 118.700 0.074 0.000 2.270 130 N HA -0.014 4.729 4.740 0.005 0.000 0.198 130 N C -0.359 175.180 175.510 0.048 0.000 1.117 130 N CA -0.009 53.066 53.050 0.042 0.000 0.845 130 N CB -0.302 38.195 38.487 0.018 0.000 0.980 130 N HN -0.101 nan 8.380 nan 0.000 0.486 131 D N -0.525 119.920 120.400 0.075 0.000 2.362 131 D HA 0.152 4.795 4.640 0.005 0.000 0.242 131 D C -0.433 175.880 176.300 0.022 0.000 1.132 131 D CA 0.451 54.487 54.000 0.061 0.000 0.907 131 D CB 1.076 41.926 40.800 0.084 0.000 1.195 131 D HN -0.044 nan 8.370 nan 0.000 0.429 132 S N 0.990 116.693 115.700 0.005 0.000 2.128 132 S HA 0.245 4.718 4.470 0.005 0.000 0.157 132 S C 0.123 174.702 174.600 -0.035 0.000 1.650 132 S CA -0.594 57.599 58.200 -0.011 0.000 1.269 132 S CB -0.037 63.160 63.200 -0.005 0.000 1.227 132 S HN 0.222 nan 8.310 nan 0.000 0.405 133 L N 2.019 123.213 121.223 -0.048 0.000 2.453 133 L HA 0.284 4.627 4.340 0.005 0.000 0.272 133 L C 0.342 177.156 176.870 -0.094 0.000 1.182 133 L CA -0.032 54.754 54.840 -0.090 0.000 0.858 133 L CB 0.316 42.313 42.059 -0.102 0.000 1.120 133 L HN 0.337 nan 8.230 nan 0.000 0.474 134 D N 2.015 122.337 120.400 -0.131 0.000 2.349 134 D HA 0.303 4.945 4.640 0.005 0.000 0.232 134 D C 0.722 176.940 176.300 -0.136 0.000 1.071 134 D CA -0.239 53.693 54.000 -0.115 0.000 0.832 134 D CB 2.060 42.789 40.800 -0.118 0.000 1.086 134 D HN 0.584 nan 8.370 nan 0.000 0.504 135 A N 4.038 126.811 122.820 -0.080 0.000 1.954 135 A HA -0.253 4.069 4.320 0.005 0.000 0.222 135 A C 2.014 179.569 177.584 -0.048 0.000 1.199 135 A CA 2.419 54.429 52.037 -0.046 0.000 0.657 135 A CB -0.626 18.376 19.000 0.003 0.000 0.823 135 A HN 0.666 nan 8.150 nan 0.000 0.463 136 A N -1.365 121.425 122.820 -0.049 0.000 2.121 136 A HA 0.232 4.555 4.320 0.005 0.000 0.218 136 A C 1.605 179.147 177.584 -0.069 0.000 1.154 136 A CA 1.213 53.241 52.037 -0.015 0.000 0.679 136 A CB -0.339 18.655 19.000 -0.010 0.000 0.795 136 A HN 0.500 nan 8.150 nan 0.000 0.458 137 L N -1.048 120.012 121.223 -0.271 0.000 3.066 137 L HA 0.239 4.581 4.340 0.005 0.000 0.265 137 L C -0.576 175.644 176.870 -1.083 0.000 1.232 137 L CA -0.512 53.922 54.840 -0.677 0.000 1.031 137 L CB 0.408 42.130 42.059 -0.562 0.000 1.379 137 L HN 0.235 nan 8.230 nan 0.000 0.563 138 C N -0.668 118.278 119.300 -0.590 0.000 2.707 138 C HA 0.697 5.160 4.460 0.005 0.000 0.313 138 C C 0.229 175.187 174.990 -0.054 0.000 1.209 138 C CA -0.593 58.091 59.018 -0.558 0.000 1.635 138 C CB 1.267 28.526 27.740 -0.802 0.000 2.206 138 C HN 0.580 nan 8.230 nan 0.000 0.485 139 H N 0.139 119.395 119.070 0.309 0.000 1.452 139 H HA 0.006 4.565 4.556 0.005 0.000 0.090 139 H C 0.069 175.741 175.328 0.574 0.000 1.233 139 H CA 1.331 57.564 56.048 0.308 0.000 1.901 139 H CB -1.551 28.292 29.762 0.134 0.000 2.257 139 H HN 1.867 nan 8.280 nan 0.000 0.961 140 G N -0.589 108.541 108.800 0.549 0.000 2.326 140 G HA2 0.127 4.090 3.960 0.005 0.000 0.478 140 G HA3 0.127 4.090 3.960 0.005 0.000 0.478 140 G C 0.005 175.175 174.900 0.451 0.000 1.551 140 G CA 0.365 45.730 45.100 0.441 0.000 0.946 140 G HN 0.487 nan 8.290 nan 0.000 0.671 141 D N -1.171 119.427 120.400 0.330 0.000 2.097 141 D HA 0.029 4.671 4.640 0.005 0.000 0.197 141 D C 1.677 178.179 176.300 0.336 0.000 0.984 141 D CA 2.481 56.660 54.000 0.299 0.000 0.826 141 D CB 0.223 41.161 40.800 0.231 0.000 0.973 141 D HN 1.075 nan 8.370 nan 0.000 0.460 142 V N -1.064 119.028 119.914 0.296 0.000 2.789 142 V HA 0.654 4.777 4.120 0.005 0.000 0.311 142 V C -0.886 175.273 176.094 0.108 0.000 1.073 142 V CA -1.179 61.262 62.300 0.236 0.000 0.921 142 V CB 2.446 34.371 31.823 0.171 0.000 1.009 142 V HN -0.066 nan 8.190 nan 0.000 0.426 143 L N 4.413 125.557 121.223 -0.131 0.000 2.365 143 L HA 0.731 5.073 4.340 0.005 0.000 0.273 143 L C -0.982 175.765 176.870 -0.206 0.000 1.000 143 L CA -0.402 54.195 54.840 -0.404 0.000 0.819 143 L CB 1.681 43.071 42.059 -1.115 0.000 1.284 143 L HN 0.788 nan 8.230 nan 0.000 0.418 144 L N 4.508 125.651 121.223 -0.134 0.000 2.307 144 L HA 0.528 4.871 4.340 0.005 0.000 0.284 144 L C -0.405 176.369 176.870 -0.160 0.000 1.023 144 L CA -0.469 54.318 54.840 -0.089 0.000 0.810 144 L CB 1.633 43.709 42.059 0.028 0.000 1.231 144 L HN 0.650 nan 8.230 nan 0.000 0.423 145 Q N 4.626 124.349 119.800 -0.129 0.000 2.394 145 Q HA 0.501 4.844 4.340 0.005 0.000 0.259 145 Q C -1.332 174.593 176.000 -0.125 0.000 1.021 145 Q CA -0.460 55.277 55.803 -0.110 0.000 0.805 145 Q CB 1.258 29.982 28.738 -0.024 0.000 1.226 145 Q HN 0.610 nan 8.270 nan 0.000 0.476 146 I N 3.995 124.475 120.570 -0.150 0.000 2.354 146 I HA 0.394 4.566 4.170 0.005 0.000 0.286 146 I C -0.653 175.380 176.117 -0.140 0.000 1.007 146 I CA -0.755 60.452 61.300 -0.154 0.000 1.167 146 I CB 1.226 39.136 38.000 -0.152 0.000 1.320 146 I HN 0.584 nan 8.210 nan 0.000 0.458 147 C N 5.199 124.436 119.300 -0.105 0.000 2.561 147 C HA 0.997 5.460 4.460 0.005 0.000 0.319 147 C C 0.396 175.366 174.990 -0.034 0.000 1.198 147 C CA -0.293 58.679 59.018 -0.078 0.000 1.665 147 C CB 1.114 28.839 27.740 -0.025 0.000 2.258 147 C HN 0.924 nan 8.230 nan 0.000 0.493 148 A N 2.096 124.911 122.820 -0.007 0.000 2.536 148 A HA 0.574 4.896 4.320 0.005 0.000 0.293 148 A C 0.285 177.891 177.584 0.036 0.000 1.119 148 A CA -0.365 51.675 52.037 0.006 0.000 0.654 148 A CB 0.474 19.464 19.000 -0.016 0.000 1.291 148 A HN 0.683 nan 8.150 nan 0.000 0.439 149 N N 0.296 119.014 118.700 0.030 0.000 2.223 149 N HA -0.036 4.707 4.740 0.005 0.000 0.185 149 N C 0.704 176.242 175.510 0.047 0.000 1.016 149 N CA 1.980 55.056 53.050 0.044 0.000 0.863 149 N CB -0.197 38.306 38.487 0.028 0.000 0.983 149 N HN 0.951 nan 8.380 nan 0.000 0.429 150 T N -3.663 110.908 114.554 0.028 0.000 2.906 150 T HA 0.259 4.612 4.350 0.005 0.000 0.295 150 T C 0.693 175.405 174.700 0.020 0.000 1.061 150 T CA -0.828 61.287 62.100 0.024 0.000 1.000 150 T CB 2.787 71.661 68.868 0.010 0.000 1.103 150 T HN -0.068 nan 8.240 nan 0.000 0.486 151 Q N 0.385 120.200 119.800 0.024 0.000 2.124 151 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 151 Q C 1.020 177.031 176.000 0.018 0.000 0.977 151 Q CA 2.366 58.182 55.803 0.022 0.000 0.850 151 Q CB -0.257 28.495 28.738 0.024 0.000 0.901 151 Q HN 0.840 nan 8.270 nan 0.000 0.429 152 D N -0.573 119.837 120.400 0.016 0.000 2.133 152 D HA -0.166 4.477 4.640 0.005 0.000 0.195 152 D C 1.703 178.023 176.300 0.034 0.000 0.997 152 D CA 1.982 55.995 54.000 0.021 0.000 0.840 152 D CB -0.468 40.335 40.800 0.005 0.000 0.947 152 D HN 0.220 nan 8.370 nan 0.000 0.452 153 T N -0.132 114.427 114.554 0.008 0.000 2.904 153 T HA -0.042 4.310 4.350 0.005 0.000 0.267 153 T C 2.139 176.863 174.700 0.041 0.000 1.059 153 T CA 0.368 62.469 62.100 0.003 0.000 1.137 153 T CB -0.213 68.633 68.868 -0.038 0.000 0.879 153 T HN -0.012 nan 8.240 nan 0.000 0.467 154 V N 1.291 121.213 119.914 0.013 0.000 2.323 154 V HA -0.061 4.061 4.120 0.005 0.000 0.244 154 V C 2.343 178.441 176.094 0.006 0.000 1.041 154 V CA 1.336 63.630 62.300 -0.010 0.000 1.025 154 V CB -0.445 31.360 31.823 -0.029 0.000 0.656 154 V HN 0.462 nan 8.190 nan 0.000 0.451 155 I N -0.406 120.179 120.570 0.026 0.000 2.226 155 I HA -0.267 3.906 4.170 0.005 0.000 0.245 155 I C 2.559 178.704 176.117 0.047 0.000 1.100 155 I CA 1.818 63.135 61.300 0.028 0.000 1.374 155 I CB -0.706 37.313 38.000 0.033 0.000 1.057 155 I HN 0.454 nan 8.210 nan 0.000 0.413 156 H N 1.758 120.823 119.070 -0.008 0.000 2.352 156 H HA -0.207 4.352 4.556 0.004 0.000 0.299 156 H C 2.163 177.499 175.328 0.014 0.000 1.097 156 H CA 2.019 58.068 56.048 0.003 0.000 1.311 156 H CB 0.179 29.934 29.762 -0.011 0.000 1.377 156 H HN 0.344 nan 8.280 nan 0.000 0.504 157 A N 1.507 124.327 122.820 -0.001 0.000 1.877 157 A HA -0.136 4.187 4.320 0.005 0.000 0.216 157 A C 2.608 180.157 177.584 -0.058 0.000 1.186 157 A CA 1.361 53.370 52.037 -0.046 0.000 0.620 157 A CB -0.997 17.988 19.000 -0.024 0.000 0.822 157 A HN 0.431 nan 8.150 nan 0.000 0.443 158 L N 0.007 121.214 121.223 -0.027 0.000 1.997 158 L HA -0.224 4.119 4.340 0.005 0.000 0.216 158 L C 2.424 179.309 176.870 0.024 0.000 1.074 158 L CA 2.339 57.194 54.840 0.024 0.000 0.763 158 L CB -0.635 41.435 42.059 0.018 0.000 0.890 158 L HN 0.387 nan 8.230 nan 0.000 0.434 159 R N -0.777 119.703 120.500 -0.034 0.000 2.148 159 R HA -0.138 4.205 4.340 0.005 0.000 0.227 159 R C 2.107 178.373 176.300 -0.058 0.000 1.103 159 R CA 1.126 57.202 56.100 -0.040 0.000 0.983 159 R CB -0.469 29.801 30.300 -0.049 0.000 0.874 159 R HN 0.595 nan 8.270 nan 0.000 0.451 160 D N 0.936 121.269 120.400 -0.111 0.000 2.097 160 D HA -0.137 4.506 4.640 0.005 0.000 0.197 160 D C 1.805 178.192 176.300 0.144 0.000 0.984 160 D CA 1.115 55.110 54.000 -0.009 0.000 0.826 160 D CB 0.128 40.890 40.800 -0.063 0.000 0.973 160 D HN 0.146 nan 8.370 nan 0.000 0.460 161 I N 0.872 121.501 120.570 0.099 0.000 2.226 161 I HA -0.253 3.920 4.170 0.005 0.000 0.245 161 I C 2.615 178.770 176.117 0.063 0.000 1.100 161 I CA 0.709 62.075 61.300 0.110 0.000 1.374 161 I CB -0.143 37.926 38.000 0.116 0.000 1.057 161 I HN 0.050 nan 8.210 nan 0.000 0.413 162 I N 0.448 121.055 120.570 0.061 0.000 2.179 162 I HA -0.307 3.865 4.170 0.005 0.000 0.242 162 I C 2.648 178.772 176.117 0.010 0.000 1.088 162 I CA 1.324 62.655 61.300 0.052 0.000 1.357 162 I CB -0.431 37.620 38.000 0.085 0.000 1.051 162 I HN 0.208 nan 8.210 nan 0.000 0.409 163 K N 0.550 120.938 120.400 -0.021 0.000 2.113 163 K HA -0.242 4.081 4.320 0.005 0.000 0.208 163 K C 1.699 178.200 176.600 -0.164 0.000 1.047 163 K CA 1.839 58.057 56.287 -0.114 0.000 0.928 163 K CB -0.159 32.224 32.500 -0.194 0.000 0.716 163 K HN 0.439 nan 8.250 nan 0.000 0.446 164 H N -1.232 117.814 119.070 -0.041 0.000 2.539 164 H HA 0.028 4.587 4.556 0.005 0.000 0.267 164 H C 0.289 175.580 175.328 -0.061 0.000 0.982 164 H CA 1.192 57.210 56.048 -0.051 0.000 1.146 164 H CB 0.617 30.347 29.762 -0.053 0.000 1.382 164 H HN 0.256 nan 8.280 nan 0.000 0.577 165 T N -3.332 111.236 114.554 0.024 0.000 3.571 165 T HA 0.140 4.493 4.350 0.005 0.000 0.292 165 T C -2.053 172.630 174.700 -0.028 0.000 0.994 165 T CA -1.154 60.932 62.100 -0.023 0.000 0.996 165 T CB 0.472 69.289 68.868 -0.084 0.000 1.185 165 T HN 0.014 nan 8.240 nan 0.000 0.482 166 P HA -0.031 nan 4.420 nan 0.000 0.223 166 P C 0.847 178.144 177.300 -0.005 0.000 1.151 166 P CA 1.129 64.225 63.100 -0.008 0.000 0.787 166 P CB 0.066 31.757 31.700 -0.015 0.000 0.788 167 D N -1.091 119.300 120.400 -0.014 0.000 2.339 167 D HA 0.014 4.657 4.640 0.005 0.000 0.217 167 D C 1.538 177.828 176.300 -0.016 0.000 1.050 167 D CA 0.264 54.257 54.000 -0.012 0.000 0.856 167 D CB -0.506 40.284 40.800 -0.017 0.000 0.922 167 D HN 0.253 nan 8.370 nan 0.000 0.518 168 L N -1.146 120.060 121.223 -0.029 0.000 2.902 168 L HA 0.330 4.673 4.340 0.005 0.000 0.254 168 L C 0.277 177.118 176.870 -0.049 0.000 1.115 168 L CA 0.078 54.889 54.840 -0.048 0.000 0.947 168 L CB 0.790 42.800 42.059 -0.082 0.000 1.369 168 L HN -0.133 nan 8.230 nan 0.000 0.538 169 L N -0.797 120.398 121.223 -0.046 0.000 2.401 169 L HA 0.546 4.889 4.340 0.005 0.000 0.266 169 L C -0.619 176.315 176.870 0.108 0.000 0.991 169 L CA -0.350 54.475 54.840 -0.024 0.000 0.818 169 L CB 2.341 44.218 42.059 -0.304 0.000 1.321 169 L HN -0.200 nan 8.230 nan 0.000 0.413 170 S N 1.163 116.993 115.700 0.217 0.000 2.594 170 S HA 0.534 5.006 4.470 0.005 0.000 0.296 170 S C -0.597 174.163 174.600 0.266 0.000 1.124 170 S CA -0.521 57.804 58.200 0.209 0.000 1.011 170 S CB 1.553 64.826 63.200 0.121 0.000 1.016 170 S HN 0.272 nan 8.310 nan 0.000 0.485 171 V N 6.619 126.640 119.914 0.179 0.000 2.617 171 V HA 0.115 4.238 4.120 0.005 0.000 0.304 171 V C 1.542 177.574 176.094 -0.103 0.000 1.040 171 V CA 0.622 62.839 62.300 -0.139 0.000 1.149 171 V CB 0.506 32.239 31.823 -0.150 0.000 0.914 171 V HN 0.951 nan 8.190 nan 0.000 0.487 172 R N 4.602 124.977 120.500 -0.208 0.000 2.038 172 R HA 0.196 4.538 4.340 0.005 0.000 0.214 172 R C 0.141 176.460 176.300 0.032 0.000 1.249 172 R CA 0.510 56.580 56.100 -0.050 0.000 1.025 172 R CB 0.505 30.783 30.300 -0.037 0.000 0.911 172 R HN 0.824 nan 8.270 nan 0.000 0.456 173 W N 0.199 121.419 121.300 -0.133 0.000 3.029 173 W HA 0.564 5.226 4.660 0.004 0.000 0.339 173 W C -1.670 174.736 176.519 -0.187 0.000 1.198 173 W CA -1.036 56.230 57.345 -0.131 0.000 1.148 173 W CB 0.760 30.163 29.460 -0.095 0.000 1.451 173 W HN -0.050 nan 8.180 nan 0.000 0.564 174 K N 1.893 122.399 120.400 0.176 0.000 2.550 174 K HA 0.503 4.825 4.320 0.005 0.000 0.252 174 K C -1.300 175.362 176.600 0.104 0.000 0.943 174 K CA -0.607 55.687 56.287 0.012 0.000 0.806 174 K CB 2.103 34.534 32.500 -0.115 0.000 1.289 174 K HN 0.519 nan 8.250 nan 0.000 0.435 175 R N 2.558 123.109 120.500 0.085 0.000 2.686 175 R HA 0.343 4.686 4.340 0.005 0.000 0.283 175 R C -1.007 175.282 176.300 -0.019 0.000 0.978 175 R CA -0.750 55.348 56.100 -0.004 0.000 0.897 175 R CB 2.082 32.331 30.300 -0.086 0.000 1.192 175 R HN 0.761 nan 8.270 nan 0.000 0.457 176 E N 0.406 120.607 120.200 0.002 0.000 2.191 176 E HA 0.622 4.975 4.350 0.005 0.000 0.274 176 E C -0.187 176.477 176.600 0.107 0.000 0.948 176 E CA -0.794 55.622 56.400 0.027 0.000 0.802 176 E CB 2.443 32.171 29.700 0.047 0.000 1.137 176 E HN 0.710 nan 8.360 nan 0.000 0.397 177 G N 1.398 110.247 108.800 0.081 0.000 2.818 177 G HA2 0.746 4.709 3.960 0.005 0.000 0.286 177 G HA3 0.746 4.709 3.960 0.005 0.000 0.286 177 G C -1.412 173.684 174.900 0.325 0.000 1.364 177 G CA -0.727 44.480 45.100 0.178 0.000 0.938 177 G HN 0.431 nan 8.290 nan 0.000 0.490 178 F N -1.306 118.844 119.950 0.333 0.000 2.678 178 F HA 0.742 5.271 4.527 0.004 0.000 0.308 178 F C -0.888 175.110 175.800 0.329 0.000 1.118 178 F CA -1.644 56.567 58.000 0.351 0.000 0.959 178 F CB 0.994 40.097 39.000 0.171 0.000 1.305 178 F HN 0.659 nan 8.300 nan 0.000 0.443 179 I N 0.093 120.853 120.570 0.317 0.000 2.707 179 I HA 0.753 4.926 4.170 0.005 0.000 0.309 179 I C -0.088 176.174 176.117 0.242 0.000 1.001 179 I CA -1.148 60.174 61.300 0.037 0.000 1.129 179 I CB 2.023 39.912 38.000 -0.186 0.000 1.308 179 I HN 0.737 nan 8.210 nan 0.000 0.466 180 S N 1.267 117.057 115.700 0.150 0.000 2.525 180 S HA -0.003 4.470 4.470 0.005 0.000 0.285 180 S C 0.544 175.249 174.600 0.175 0.000 1.283 180 S CA 0.020 58.346 58.200 0.211 0.000 1.072 180 S CB 0.831 64.114 63.200 0.137 0.000 0.867 180 S HN 0.910 nan 8.310 nan 0.000 0.492 181 D N 1.483 121.991 120.400 0.179 0.000 2.116 181 D HA -0.279 4.363 4.640 0.005 0.000 0.193 181 D C 1.714 178.075 176.300 0.102 0.000 0.998 181 D CA 1.777 55.851 54.000 0.123 0.000 0.836 181 D CB -0.189 40.666 40.800 0.092 0.000 0.951 181 D HN 0.820 nan 8.370 nan 0.000 0.449 182 H N -0.284 118.813 119.070 0.044 0.000 2.265 182 H HA -0.168 4.391 4.556 0.004 0.000 0.295 182 H C 1.937 177.281 175.328 0.027 0.000 1.084 182 H CA 1.900 57.965 56.048 0.029 0.000 1.261 182 H CB -0.362 29.413 29.762 0.022 0.000 1.360 182 H HN 0.294 nan 8.280 nan 0.000 0.487 183 A N 0.626 123.538 122.820 0.152 0.000 2.125 183 A HA -0.046 4.277 4.320 0.005 0.000 0.219 183 A C 2.597 180.206 177.584 0.041 0.000 1.156 183 A CA 1.343 53.429 52.037 0.082 0.000 0.671 183 A CB -0.662 18.378 19.000 0.066 0.000 0.794 183 A HN 0.557 nan 8.150 nan 0.000 0.459 184 A N -0.090 122.757 122.820 0.045 0.000 1.929 184 A HA -0.074 4.248 4.320 0.005 0.000 0.216 184 A C 2.181 179.769 177.584 0.007 0.000 1.176 184 A CA 1.407 53.466 52.037 0.037 0.000 0.628 184 A CB -0.262 18.775 19.000 0.061 0.000 0.816 184 A HN 0.512 nan 8.150 nan 0.000 0.444 185 R N -0.106 120.376 120.500 -0.029 0.000 2.280 185 R HA 0.024 4.367 4.340 0.005 0.000 0.195 185 R C 2.199 178.461 176.300 -0.063 0.000 0.935 185 R CA 0.875 56.939 56.100 -0.059 0.000 1.033 185 R CB -0.033 30.203 30.300 -0.107 0.000 0.964 185 R HN 0.641 nan 8.270 nan 0.000 0.489 186 S N 0.958 116.628 115.700 -0.048 0.000 2.461 186 S HA -0.053 4.419 4.470 0.005 0.000 0.228 186 S C 0.498 175.097 174.600 -0.002 0.000 1.005 186 S CA 0.178 58.366 58.200 -0.021 0.000 0.942 186 S CB -0.025 63.185 63.200 0.017 0.000 0.776 186 S HN 0.188 nan 8.310 nan 0.000 0.514 187 K N 0.820 121.221 120.400 0.002 0.000 3.257 187 K HA -0.144 4.179 4.320 0.005 0.000 0.270 187 K C 0.881 177.488 176.600 0.012 0.000 0.984 187 K CA 0.246 56.538 56.287 0.008 0.000 0.739 187 K CB -2.107 30.396 32.500 0.005 0.000 1.351 187 K HN 0.877 nan 8.250 nan 0.000 0.463 188 G N -0.275 108.535 108.800 0.017 0.000 2.284 188 G HA2 -0.362 3.601 3.960 0.005 0.000 0.230 188 G HA3 -0.362 3.601 3.960 0.005 0.000 0.230 188 G C 0.838 175.757 174.900 0.032 0.000 1.021 188 G CA 0.258 45.371 45.100 0.021 0.000 0.619 188 G HN 0.255 nan 8.290 nan 0.000 0.510 189 K N 1.157 121.574 120.400 0.029 0.000 2.442 189 K HA -0.028 4.295 4.320 0.005 0.000 0.199 189 K C 0.562 177.198 176.600 0.061 0.000 1.044 189 K CA 1.167 57.477 56.287 0.040 0.000 0.941 189 K CB 0.006 32.524 32.500 0.030 0.000 0.759 189 K HN 0.685 nan 8.250 nan 0.000 0.472 190 E N 0.281 120.518 120.200 0.061 0.000 2.272 190 E HA 0.184 4.537 4.350 0.005 0.000 0.269 190 E C -1.049 175.584 176.600 0.055 0.000 0.877 190 E CA -0.438 56.004 56.400 0.069 0.000 0.755 190 E CB 1.850 31.607 29.700 0.093 0.000 1.192 190 E HN -0.144 nan 8.360 nan 0.000 0.422 191 T N 3.315 117.900 114.554 0.050 0.000 2.919 191 T HA 0.194 4.547 4.350 0.005 0.000 0.302 191 T C -2.278 172.429 174.700 0.011 0.000 1.031 191 T CA -1.247 60.872 62.100 0.031 0.000 1.127 191 T CB 0.316 69.196 68.868 0.020 0.000 0.952 191 T HN 0.171 nan 8.240 nan 0.000 0.540 192 P HA 0.226 nan 4.420 nan 0.000 0.268 192 P C -0.492 176.798 177.300 -0.017 0.000 1.204 192 P CA -0.179 62.907 63.100 -0.022 0.000 0.768 192 P CB 0.258 31.910 31.700 -0.081 0.000 0.842 193 I N 3.280 123.850 120.570 -0.001 0.000 2.342 193 I HA 0.164 4.337 4.170 0.005 0.000 0.291 193 I C 1.107 177.229 176.117 0.009 0.000 1.010 193 I CA -0.672 60.626 61.300 -0.003 0.000 1.308 193 I CB 0.625 38.622 38.000 -0.004 0.000 1.400 193 I HN 0.399 nan 8.210 nan 0.000 0.488 194 N N 6.903 125.613 118.700 0.018 0.000 2.317 194 N HA 0.106 4.849 4.740 0.005 0.000 0.245 194 N C 0.344 175.918 175.510 0.107 0.000 1.294 194 N CA -0.309 52.778 53.050 0.061 0.000 0.924 194 N CB 0.587 39.148 38.487 0.122 0.000 1.186 194 N HN 0.566 nan 8.380 nan 0.000 0.495 195 L N -0.684 120.656 121.223 0.195 0.000 2.622 195 L HA 0.082 4.425 4.340 0.005 0.000 0.233 195 L C 1.074 178.048 176.870 0.172 0.000 1.156 195 L CA 0.411 55.373 54.840 0.204 0.000 0.866 195 L CB -0.461 41.694 42.059 0.161 0.000 0.980 195 L HN 0.496 nan 8.230 nan 0.000 0.448 196 L N -0.623 120.613 121.223 0.021 0.000 2.628 196 L HA 0.255 4.598 4.340 0.005 0.000 0.229 196 L C 1.468 178.533 176.870 0.325 0.000 1.137 196 L CA 0.334 55.091 54.840 -0.138 0.000 0.909 196 L CB -0.135 41.421 42.059 -0.839 0.000 1.137 196 L HN 0.388 nan 8.230 nan 0.000 0.470 197 G N -0.039 108.867 108.800 0.178 0.000 2.148 197 G HA2 -0.306 3.657 3.960 0.005 0.000 0.254 197 G HA3 -0.306 3.657 3.960 0.005 0.000 0.254 197 G C -0.046 174.785 174.900 -0.115 0.000 0.981 197 G CA -0.154 44.986 45.100 0.066 0.000 0.670 197 G HN 0.203 nan 8.290 nan 0.000 0.528 198 F N 0.298 120.125 119.950 -0.206 0.000 2.507 198 F HA 0.618 5.148 4.527 0.004 0.000 0.327 198 F C 0.797 176.437 175.800 -0.266 0.000 1.068 198 F CA -0.985 56.805 58.000 -0.351 0.000 0.965 198 F CB 1.449 39.937 39.000 -0.853 0.000 1.192 198 F HN -0.133 nan 8.300 nan 0.000 0.476 199 K N 1.615 121.987 120.400 -0.046 0.000 2.368 199 K HA 0.121 4.443 4.320 0.005 0.000 0.282 199 K C -0.965 175.627 176.600 -0.014 0.000 1.035 199 K CA -0.073 56.191 56.287 -0.038 0.000 0.973 199 K CB 0.345 32.813 32.500 -0.052 0.000 0.957 199 K HN 0.418 nan 8.250 nan 0.000 0.474 200 D N 1.724 122.124 120.400 0.000 0.000 2.453 200 D HA 0.308 4.951 4.640 0.005 0.000 0.238 200 D C 0.437 176.751 176.300 0.024 0.000 1.088 200 D CA 0.128 54.149 54.000 0.034 0.000 0.854 200 D CB 1.532 42.358 40.800 0.043 0.000 1.076 200 D HN 0.798 nan 8.370 nan 0.000 0.533 201 G N 2.217 111.047 108.800 0.049 0.000 2.613 201 G HA2 -0.231 3.732 3.960 0.005 0.000 0.199 201 G HA3 -0.231 3.732 3.960 0.005 0.000 0.199 201 G C 1.249 176.192 174.900 0.071 0.000 0.991 201 G CA 0.263 45.390 45.100 0.046 0.000 0.756 201 G HN 0.468 nan 8.290 nan 0.000 0.515 202 T N 1.204 115.792 114.554 0.057 0.000 2.635 202 T HA 0.011 4.364 4.350 0.005 0.000 0.267 202 T C 2.419 177.210 174.700 0.152 0.000 1.040 202 T CA 2.491 64.616 62.100 0.040 0.000 1.156 202 T CB -0.216 68.595 68.868 -0.095 0.000 0.863 202 T HN 1.134 nan 8.240 nan 0.000 0.430 203 A N 1.009 123.897 122.820 0.113 0.000 2.337 203 A HA 0.228 4.551 4.320 0.005 0.000 0.227 203 A C 0.717 178.357 177.584 0.094 0.000 1.259 203 A CA -0.430 51.679 52.037 0.119 0.000 0.870 203 A CB -0.298 18.756 19.000 0.091 0.000 0.927 203 A HN 0.264 nan 8.150 nan 0.000 0.497 204 N N 2.213 120.965 118.700 0.086 0.000 2.353 204 N HA 0.085 4.828 4.740 0.005 0.000 0.248 204 N C -2.428 173.105 175.510 0.039 0.000 1.240 204 N CA -0.648 52.435 53.050 0.055 0.000 0.862 204 N CB 0.406 38.918 38.487 0.041 0.000 1.086 204 N HN 0.280 nan 8.380 nan 0.000 0.453 205 P HA 0.038 nan 4.420 nan 0.000 0.272 205 P C -0.579 176.717 177.300 -0.007 0.000 1.230 205 P CA -0.336 62.768 63.100 0.007 0.000 0.788 205 P CB 0.515 32.214 31.700 -0.002 0.000 0.949 206 D N 0.749 121.143 120.400 -0.010 0.000 2.349 206 D HA -0.007 4.636 4.640 0.005 0.000 0.266 206 D C 1.367 177.658 176.300 -0.016 0.000 1.293 206 D CA 0.245 54.236 54.000 -0.015 0.000 0.926 206 D CB 0.230 41.020 40.800 -0.016 0.000 1.090 206 D HN 0.212 nan 8.370 nan 0.000 0.502 207 S N 2.925 118.614 115.700 -0.018 0.000 2.481 207 S HA -0.168 4.305 4.470 0.005 0.000 0.231 207 S C 1.360 175.965 174.600 0.008 0.000 0.996 207 S CA 0.660 58.847 58.200 -0.022 0.000 0.942 207 S CB -0.143 63.041 63.200 -0.028 0.000 0.768 207 S HN 0.623 nan 8.310 nan 0.000 0.520 208 Q N 0.823 120.630 119.800 0.011 0.000 2.398 208 Q HA 0.183 4.526 4.340 0.005 0.000 0.204 208 Q C 0.230 176.249 176.000 0.031 0.000 0.932 208 Q CA -0.023 55.795 55.803 0.024 0.000 0.916 208 Q CB -0.185 28.561 28.738 0.013 0.000 1.024 208 Q HN 0.466 nan 8.270 nan 0.000 0.504 209 N N 2.894 121.607 118.700 0.021 0.000 2.406 209 N HA -0.066 4.677 4.740 0.005 0.000 0.269 209 N C 0.311 175.849 175.510 0.047 0.000 1.210 209 N CA 0.208 53.273 53.050 0.025 0.000 0.966 209 N CB 0.464 38.957 38.487 0.010 0.000 1.293 209 N HN 0.238 nan 8.380 nan 0.000 0.491 210 D N 3.166 123.604 120.400 0.063 0.000 2.127 210 D HA -0.285 4.358 4.640 0.005 0.000 0.190 210 D C 1.147 177.507 176.300 0.101 0.000 1.000 210 D CA 1.390 55.448 54.000 0.096 0.000 0.839 210 D CB 0.090 40.936 40.800 0.077 0.000 0.955 210 D HN 0.473 nan 8.370 nan 0.000 0.446 211 K N -0.056 120.384 120.400 0.066 0.000 2.103 211 K HA -0.096 4.227 4.320 0.005 0.000 0.204 211 K C 2.409 179.036 176.600 0.045 0.000 1.052 211 K CA 0.212 56.534 56.287 0.057 0.000 0.945 211 K CB -0.100 32.421 32.500 0.036 0.000 0.722 211 K HN -0.002 nan 8.250 nan 0.000 0.443 212 L N 1.222 122.463 121.223 0.030 0.000 1.989 212 L HA -0.189 4.154 4.340 0.005 0.000 0.211 212 L C 2.064 178.932 176.870 -0.002 0.000 1.071 212 L CA 1.731 56.577 54.840 0.010 0.000 0.749 212 L CB -0.435 41.625 42.059 0.002 0.000 0.890 212 L HN 0.237 nan 8.230 nan 0.000 0.431 213 M N -1.063 118.535 119.600 -0.002 0.000 2.260 213 M HA -0.245 4.238 4.480 0.005 0.000 0.261 213 M C 2.168 178.469 176.300 0.002 0.000 1.066 213 M CA 1.495 56.747 55.300 -0.079 0.000 1.082 213 M CB -1.283 31.284 32.600 -0.054 0.000 1.388 213 M HN 0.463 nan 8.290 nan 0.000 0.419 214 Q N -0.310 119.579 119.800 0.148 0.000 2.187 214 Q HA -0.092 4.251 4.340 0.005 0.000 0.199 214 Q C 2.022 178.061 176.000 0.066 0.000 0.957 214 Q CA 0.938 56.867 55.803 0.210 0.000 0.857 214 Q CB 0.095 28.942 28.738 0.181 0.000 0.929 214 Q HN 0.551 nan 8.270 nan 0.000 0.453 215 K N -0.170 120.223 120.400 -0.012 0.000 2.021 215 K HA -0.038 4.285 4.320 0.005 0.000 0.205 215 K C 2.064 178.562 176.600 -0.169 0.000 1.047 215 K CA 1.140 57.355 56.287 -0.120 0.000 0.943 215 K CB 0.106 32.562 32.500 -0.075 0.000 0.725 215 K HN -0.014 nan 8.250 nan 0.000 0.439 216 V N 0.613 120.505 119.914 -0.036 0.000 2.379 216 V HA -0.123 4.000 4.120 0.005 0.000 0.243 216 V C 2.070 178.230 176.094 0.111 0.000 1.035 216 V CA 1.257 63.599 62.300 0.071 0.000 1.035 216 V CB 0.179 32.005 31.823 0.005 0.000 0.673 216 V HN 0.053 nan 8.190 nan 0.000 0.457 217 V N -2.670 117.173 119.914 -0.120 0.000 2.806 217 V HA 0.123 4.246 4.120 0.005 0.000 0.239 217 V C 0.594 176.538 176.094 -0.249 0.000 1.113 217 V CA 0.125 62.228 62.300 -0.328 0.000 1.137 217 V CB 0.129 31.475 31.823 -0.795 0.000 0.865 217 V HN 0.526 nan 8.190 nan 0.000 0.482 218 W N -0.169 121.160 121.300 0.048 0.000 2.316 218 W HA 0.521 5.184 4.660 0.005 0.000 0.321 218 W C -0.233 176.380 176.519 0.156 0.000 1.203 218 W CA -0.899 56.471 57.345 0.042 0.000 1.214 218 W CB 0.808 30.255 29.460 -0.022 0.000 1.169 218 W HN -0.199 nan 8.180 nan 0.000 0.561 219 V N 3.240 123.432 119.914 0.463 0.000 2.572 219 V HA 0.183 4.306 4.120 0.005 0.000 0.291 219 V C 0.583 176.837 176.094 0.267 0.000 1.039 219 V CA -0.171 62.345 62.300 0.361 0.000 1.055 219 V CB -0.033 31.999 31.823 0.348 0.000 0.969 219 V HN 0.659 nan 8.190 nan 0.000 0.482 220 T N 1.941 116.610 114.554 0.191 0.000 2.927 220 T HA 0.670 5.023 4.350 0.005 0.000 0.286 220 T C 1.033 175.781 174.700 0.080 0.000 1.040 220 T CA -0.132 62.043 62.100 0.125 0.000 1.010 220 T CB 1.943 70.872 68.868 0.102 0.000 1.177 220 T HN 0.603 nan 8.240 nan 0.000 0.546 221 A N 0.716 123.567 122.820 0.053 0.000 2.014 221 A HA -0.039 4.284 4.320 0.005 0.000 0.218 221 A C 1.981 179.584 177.584 0.032 0.000 1.163 221 A CA 1.465 53.522 52.037 0.034 0.000 0.652 221 A CB -0.948 18.067 19.000 0.024 0.000 0.808 221 A HN 0.956 nan 8.150 nan 0.000 0.449 222 D N 0.865 121.285 120.400 0.034 0.000 2.178 222 D HA -0.177 4.465 4.640 0.005 0.000 0.202 222 D C 0.916 177.238 176.300 0.037 0.000 0.974 222 D CA 0.843 54.860 54.000 0.028 0.000 0.841 222 D CB -0.745 40.068 40.800 0.021 0.000 0.953 222 D HN 0.741 nan 8.370 nan 0.000 0.478 223 Q N 0.155 119.988 119.800 0.055 0.000 2.340 223 Q HA 0.236 4.578 4.340 0.005 0.000 0.249 223 Q C -0.644 175.386 176.000 0.050 0.000 0.957 223 Q CA -0.493 55.354 55.803 0.072 0.000 0.882 223 Q CB 0.535 29.355 28.738 0.136 0.000 1.235 223 Q HN -0.186 nan 8.270 nan 0.000 0.439 224 Q N 2.029 121.854 119.800 0.041 0.000 2.837 224 Q HA 0.159 4.501 4.340 0.005 0.000 0.235 224 Q C -1.058 174.945 176.000 0.005 0.000 1.348 224 Q CA 0.419 56.234 55.803 0.020 0.000 0.990 224 Q CB 0.257 29.006 28.738 0.019 0.000 1.570 224 Q HN 0.408 nan 8.270 nan 0.000 0.575 225 E N 1.184 121.373 120.200 -0.018 0.000 2.336 225 E HA 0.460 4.813 4.350 0.005 0.000 0.267 225 E C -2.350 174.180 176.600 -0.116 0.000 0.906 225 E CA -2.254 54.096 56.400 -0.083 0.000 0.781 225 E CB 1.093 30.725 29.700 -0.113 0.000 1.261 225 E HN 0.161 nan 8.360 nan 0.000 0.436 226 P HA -0.007 nan 4.420 nan 0.000 0.264 226 P C 0.369 177.544 177.300 -0.208 0.000 1.183 226 P CA 0.258 63.274 63.100 -0.140 0.000 0.763 226 P CB 0.466 32.087 31.700 -0.131 0.000 0.807 227 A N 5.067 127.863 122.820 -0.039 0.000 1.917 227 A HA -0.181 4.142 4.320 0.005 0.000 0.219 227 A C 1.896 179.486 177.584 0.009 0.000 1.182 227 A CA 1.687 53.722 52.037 -0.003 0.000 0.633 227 A CB -1.622 17.413 19.000 0.060 0.000 0.819 227 A HN 0.877 nan 8.150 nan 0.000 0.448 228 W N 1.177 122.494 121.300 0.029 0.000 2.424 228 W HA -0.167 4.495 4.660 0.004 0.000 0.264 228 W C 1.265 177.836 176.519 0.087 0.000 1.229 228 W CA 1.723 59.097 57.345 0.050 0.000 1.208 228 W CB -1.405 28.093 29.460 0.063 0.000 1.127 228 W HN 0.495 nan 8.180 nan 0.000 0.588 229 T N -1.093 113.054 114.554 -0.678 0.000 3.081 229 T HA 0.155 4.507 4.350 0.005 0.000 0.255 229 T C 1.004 175.689 174.700 -0.025 0.000 1.113 229 T CA -0.152 61.544 62.100 -0.674 0.000 1.082 229 T CB -0.475 67.730 68.868 -1.105 0.000 0.939 229 T HN 0.064 nan 8.240 nan 0.000 0.506 230 I N 2.370 122.931 120.570 -0.015 0.000 2.668 230 I HA 0.321 4.494 4.170 0.005 0.000 0.285 230 I C 1.641 177.820 176.117 0.103 0.000 1.168 230 I CA 1.204 62.545 61.300 0.068 0.000 1.424 230 I CB 0.182 38.201 38.000 0.032 0.000 1.377 230 I HN 0.559 nan 8.210 nan 0.000 0.560 231 G N 4.116 113.014 108.800 0.164 0.000 2.176 231 G HA2 -0.191 3.772 3.960 0.005 0.000 0.253 231 G HA3 -0.191 3.772 3.960 0.005 0.000 0.253 231 G C 0.480 175.524 174.900 0.240 0.000 0.979 231 G CA -0.053 45.133 45.100 0.143 0.000 0.641 231 G HN 0.968 nan 8.290 nan 0.000 0.530 232 G N -0.969 107.998 108.800 0.278 0.000 2.531 232 G HA2 0.729 4.692 3.960 0.005 0.000 0.281 232 G HA3 0.729 4.692 3.960 0.005 0.000 0.281 232 G C -0.137 174.803 174.900 0.067 0.000 1.382 232 G CA 0.583 45.757 45.100 0.124 0.000 1.045 232 G HN 1.366 nan 8.290 nan 0.000 0.533 233 S N -2.289 113.069 115.700 -0.569 0.000 2.542 233 S HA 0.465 4.938 4.470 0.005 0.000 0.276 233 S C -1.665 172.653 174.600 -0.470 0.000 1.148 233 S CA -0.665 57.372 58.200 -0.270 0.000 0.886 233 S CB 0.685 63.897 63.200 0.019 0.000 1.109 233 S HN 0.399 nan 8.310 nan 0.000 0.458 234 Y N 2.644 122.936 120.300 -0.013 0.000 2.346 234 Y HA 0.400 4.952 4.550 0.004 0.000 0.330 234 Y C 0.850 176.789 175.900 0.065 0.000 1.178 234 Y CA 0.452 58.632 58.100 0.133 0.000 1.331 234 Y CB 0.745 39.316 38.460 0.185 0.000 1.253 234 Y HN 0.577 nan 8.280 nan 0.000 0.529 235 Q N 2.688 122.636 119.800 0.247 0.000 2.292 235 Q HA 0.727 5.070 4.340 0.005 0.000 0.270 235 Q C -1.780 174.313 176.000 0.155 0.000 1.024 235 Q CA -0.904 54.914 55.803 0.024 0.000 0.768 235 Q CB 1.539 30.298 28.738 0.036 0.000 1.250 235 Q HN 0.796 nan 8.270 nan 0.000 0.447 236 A N 3.337 126.150 122.820 -0.010 0.000 2.330 236 A HA 0.738 5.060 4.320 0.005 0.000 0.327 236 A C -1.118 176.492 177.584 0.043 0.000 1.155 236 A CA -0.493 51.558 52.037 0.023 0.000 0.803 236 A CB 1.598 20.308 19.000 -0.484 0.000 1.208 236 A HN 0.488 nan 8.150 nan 0.000 0.477 237 V N 3.805 123.833 119.914 0.190 0.000 2.483 237 V HA 0.538 4.661 4.120 0.005 0.000 0.297 237 V C -0.593 175.601 176.094 0.166 0.000 1.027 237 V CA -0.728 61.706 62.300 0.223 0.000 0.855 237 V CB 1.686 33.710 31.823 0.335 0.000 0.995 237 V HN 0.904 nan 8.190 nan 0.000 0.424 238 R N 4.357 124.982 120.500 0.208 0.000 2.439 238 R HA 0.532 4.875 4.340 0.005 0.000 0.310 238 R C -1.555 174.790 176.300 0.074 0.000 0.955 238 R CA -0.895 55.257 56.100 0.086 0.000 0.853 238 R CB 2.120 32.431 30.300 0.018 0.000 1.171 238 R HN 0.413 nan 8.270 nan 0.000 0.449 239 L N 5.098 126.285 121.223 -0.061 0.000 2.283 239 L HA 0.443 4.785 4.340 0.005 0.000 0.287 239 L C 0.172 177.024 176.870 -0.030 0.000 1.073 239 L CA 0.137 54.914 54.840 -0.104 0.000 0.822 239 L CB 0.351 42.231 42.059 -0.298 0.000 1.186 239 L HN 0.465 nan 8.230 nan 0.000 0.436 240 I N 3.227 123.837 120.570 0.067 0.000 2.411 240 I HA 0.293 4.466 4.170 0.005 0.000 0.284 240 I C 0.079 176.236 176.117 0.066 0.000 1.012 240 I CA -0.578 60.771 61.300 0.081 0.000 1.119 240 I CB 1.504 39.574 38.000 0.116 0.000 1.261 240 I HN 0.538 nan 8.210 nan 0.000 0.448 241 Q N 4.367 124.229 119.800 0.103 0.000 2.327 241 Q HA 0.386 4.729 4.340 0.005 0.000 0.254 241 Q C -1.243 174.882 176.000 0.208 0.000 0.952 241 Q CA -0.135 55.720 55.803 0.086 0.000 0.884 241 Q CB 1.164 29.973 28.738 0.119 0.000 1.224 241 Q HN 0.344 nan 8.270 nan 0.000 0.422 242 F N 1.445 121.372 119.950 -0.039 0.000 2.450 242 F HA 0.382 4.912 4.527 0.004 0.000 0.332 242 F C 0.387 176.204 175.800 0.029 0.000 1.093 242 F CA -1.020 56.945 58.000 -0.059 0.000 1.003 242 F CB 1.210 40.117 39.000 -0.154 0.000 1.151 242 F HN 0.354 nan 8.300 nan 0.000 0.474 243 R N 2.249 122.924 120.500 0.291 0.000 2.870 243 R HA 0.258 4.601 4.340 0.005 0.000 0.254 243 R C 0.858 177.380 176.300 0.370 0.000 1.392 243 R CA -0.175 56.122 56.100 0.327 0.000 1.322 243 R CB 0.503 31.051 30.300 0.414 0.000 1.205 243 R HN 0.534 nan 8.270 nan 0.000 0.597 244 V N 2.151 122.239 119.914 0.291 0.000 2.307 244 V HA -0.253 3.869 4.120 0.005 0.000 0.245 244 V C 1.591 177.880 176.094 0.325 0.000 1.045 244 V CA 1.944 64.414 62.300 0.284 0.000 1.024 244 V CB 0.029 31.979 31.823 0.211 0.000 0.651 244 V HN 0.611 nan 8.190 nan 0.000 0.449 245 E N -0.433 119.935 120.200 0.280 0.000 2.077 245 E HA -0.226 4.127 4.350 0.005 0.000 0.193 245 E C 1.949 178.754 176.600 0.342 0.000 0.989 245 E CA 1.575 58.128 56.400 0.255 0.000 0.800 245 E CB -0.390 29.427 29.700 0.195 0.000 0.746 245 E HN 0.587 nan 8.360 nan 0.000 0.452 246 F N 0.900 120.988 119.950 0.230 0.000 2.075 246 F HA -0.201 4.330 4.527 0.005 0.000 0.297 246 F C 1.960 177.979 175.800 0.365 0.000 1.113 246 F CA 1.251 59.412 58.000 0.267 0.000 1.218 246 F CB -0.811 38.343 39.000 0.257 0.000 0.984 246 F HN 0.190 nan 8.300 nan 0.000 0.472 247 W N 1.782 123.121 121.300 0.065 0.000 2.301 247 W HA -0.321 4.341 4.660 0.004 0.000 0.325 247 W C 1.803 178.252 176.519 -0.117 0.000 1.250 247 W CA 2.241 59.443 57.345 -0.238 0.000 1.261 247 W CB -0.729 28.604 29.460 -0.211 0.000 1.157 247 W HN 0.045 nan 8.180 nan 0.000 0.473 248 D N -0.198 120.263 120.400 0.100 0.000 2.311 248 D HA -0.125 4.518 4.640 0.005 0.000 0.212 248 D C 1.676 177.945 176.300 -0.052 0.000 0.972 248 D CA 1.102 55.102 54.000 -0.001 0.000 0.887 248 D CB -0.251 40.620 40.800 0.119 0.000 0.915 248 D HN 0.162 nan 8.370 nan 0.000 0.497 249 R N -0.101 120.400 120.500 0.002 0.000 2.586 249 R HA 0.173 4.516 4.340 0.005 0.000 0.336 249 R C -0.119 176.175 176.300 -0.010 0.000 1.060 249 R CA -0.011 56.107 56.100 0.031 0.000 1.079 249 R CB 0.632 31.014 30.300 0.135 0.000 1.317 249 R HN -0.026 nan 8.270 nan 0.000 0.568 250 T N 2.736 117.176 114.554 -0.191 0.000 2.824 250 T HA 0.338 4.691 4.350 0.005 0.000 0.280 250 T C -2.497 172.022 174.700 -0.302 0.000 0.995 250 T CA -1.564 60.377 62.100 -0.264 0.000 1.009 250 T CB 2.112 70.667 68.868 -0.522 0.000 0.955 250 T HN -0.083 nan 8.240 nan 0.000 0.452 251 P HA 0.014 nan 4.420 nan 0.000 0.263 251 P C 0.904 178.074 177.300 -0.217 0.000 1.175 251 P CA -0.276 62.729 63.100 -0.159 0.000 0.761 251 P CB 0.444 32.086 31.700 -0.095 0.000 0.794 252 L N 4.671 125.792 121.223 -0.170 0.000 2.042 252 L HA -0.203 4.139 4.340 0.005 0.000 0.210 252 L C 2.168 178.990 176.870 -0.081 0.000 1.076 252 L CA 1.975 56.730 54.840 -0.142 0.000 0.749 252 L CB -0.787 41.209 42.059 -0.105 0.000 0.893 252 L HN 0.317 nan 8.230 nan 0.000 0.432 253 K N -0.627 119.736 120.400 -0.063 0.000 2.074 253 K HA -0.277 4.046 4.320 0.005 0.000 0.209 253 K C 2.178 178.761 176.600 -0.029 0.000 1.048 253 K CA 2.020 58.290 56.287 -0.029 0.000 0.926 253 K CB -0.173 32.312 32.500 -0.026 0.000 0.713 253 K HN 0.582 nan 8.250 nan 0.000 0.444 254 E N 0.093 120.247 120.200 -0.077 0.000 2.158 254 E HA -0.164 4.189 4.350 0.005 0.000 0.191 254 E C 1.948 178.469 176.600 -0.132 0.000 0.982 254 E CA 0.629 56.977 56.400 -0.087 0.000 0.823 254 E CB 0.190 29.834 29.700 -0.093 0.000 0.766 254 E HN 0.369 nan 8.360 nan 0.000 0.468 255 Q N 0.207 119.864 119.800 -0.239 0.000 2.061 255 Q HA -0.225 4.118 4.340 0.005 0.000 0.204 255 Q C 2.262 178.374 176.000 0.186 0.000 0.984 255 Q CA 1.699 57.362 55.803 -0.232 0.000 0.846 255 Q CB -0.092 28.438 28.738 -0.347 0.000 0.902 255 Q HN 0.409 nan 8.270 nan 0.000 0.421 256 Q N -0.474 119.472 119.800 0.244 0.000 2.167 256 Q HA -0.096 4.246 4.340 0.005 0.000 0.202 256 Q C 2.045 178.152 176.000 0.179 0.000 0.970 256 Q CA 1.459 57.456 55.803 0.323 0.000 0.855 256 Q CB 0.007 28.878 28.738 0.222 0.000 0.911 256 Q HN 0.344 nan 8.270 nan 0.000 0.438 257 T N 1.318 115.922 114.554 0.083 0.000 2.788 257 T HA -0.088 4.265 4.350 0.005 0.000 0.268 257 T C 1.846 176.558 174.700 0.021 0.000 1.044 257 T CA 0.865 62.993 62.100 0.047 0.000 1.139 257 T CB -0.089 68.789 68.868 0.016 0.000 0.867 257 T HN 0.207 nan 8.240 nan 0.000 0.454 258 I N -0.245 120.314 120.570 -0.019 0.000 2.286 258 I HA -0.070 4.102 4.170 0.005 0.000 0.245 258 I C 1.866 177.839 176.117 -0.239 0.000 1.104 258 I CA 1.303 62.524 61.300 -0.133 0.000 1.397 258 I CB -0.236 37.657 38.000 -0.177 0.000 1.072 258 I HN 0.168 nan 8.210 nan 0.000 0.417 259 F N 0.597 120.457 119.950 -0.149 0.000 2.234 259 F HA 0.114 4.644 4.527 0.004 0.000 0.296 259 F C 1.991 177.798 175.800 0.011 0.000 1.089 259 F CA 1.198 59.108 58.000 -0.149 0.000 1.343 259 F CB -0.468 38.253 39.000 -0.464 0.000 1.040 259 F HN 0.183 nan 8.300 nan 0.000 0.498 260 G N 0.629 109.555 108.800 0.210 0.000 2.131 260 G HA2 -0.247 3.716 3.960 0.005 0.000 0.223 260 G HA3 -0.247 3.716 3.960 0.005 0.000 0.223 260 G C 0.209 175.227 174.900 0.196 0.000 0.990 260 G CA -0.258 44.947 45.100 0.175 0.000 0.671 260 G HN 0.364 nan 8.290 nan 0.000 0.521 261 R N -0.506 120.149 120.500 0.257 0.000 2.698 261 R HA 0.436 4.778 4.340 0.005 0.000 0.275 261 R C -1.226 175.227 176.300 0.254 0.000 1.001 261 R CA -0.910 55.331 56.100 0.235 0.000 0.896 261 R CB 1.406 31.863 30.300 0.261 0.000 1.218 261 R HN 0.193 nan 8.270 nan 0.000 0.462 262 D N 1.324 121.790 120.400 0.111 0.000 2.417 262 D HA -0.018 4.625 4.640 0.005 0.000 0.250 262 D C 0.969 177.216 176.300 -0.089 0.000 1.166 262 D CA 0.326 54.340 54.000 0.024 0.000 0.881 262 D CB 1.039 41.824 40.800 -0.026 0.000 1.164 262 D HN 0.309 nan 8.370 nan 0.000 0.467 263 K N 2.415 122.662 120.400 -0.256 0.000 2.032 263 K HA -0.215 4.108 4.320 0.005 0.000 0.209 263 K C 1.615 177.939 176.600 -0.459 0.000 1.048 263 K CA 1.381 57.222 56.287 -0.743 0.000 0.927 263 K CB 0.135 32.111 32.500 -0.873 0.000 0.712 263 K HN 0.625 nan 8.250 nan 0.000 0.441 264 Q N -0.825 118.812 119.800 -0.272 0.000 2.079 264 Q HA -0.111 4.231 4.340 0.005 0.000 0.200 264 Q C 1.996 177.904 176.000 -0.152 0.000 0.974 264 Q CA 2.051 57.736 55.803 -0.195 0.000 0.840 264 Q CB 0.091 28.745 28.738 -0.140 0.000 0.898 264 Q HN 0.494 nan 8.270 nan 0.000 0.430 265 T N -4.672 109.807 114.554 -0.125 0.000 3.040 265 T HA 0.242 4.594 4.350 0.005 0.000 0.252 265 T C 1.468 176.114 174.700 -0.089 0.000 1.064 265 T CA 0.674 62.721 62.100 -0.090 0.000 1.110 265 T CB 0.582 69.406 68.868 -0.073 0.000 0.921 265 T HN 0.428 nan 8.240 nan 0.000 0.480 266 G N 1.604 110.345 108.800 -0.098 0.000 2.179 266 G HA2 -0.071 3.891 3.960 0.005 0.000 0.260 266 G HA3 -0.071 3.891 3.960 0.005 0.000 0.260 266 G C 0.341 175.222 174.900 -0.032 0.000 0.977 266 G CA 0.029 45.089 45.100 -0.067 0.000 0.641 266 G HN 1.212 nan 8.290 nan 0.000 0.533 267 A N 0.854 123.654 122.820 -0.032 0.000 2.407 267 A HA 0.658 4.981 4.320 0.005 0.000 0.248 267 A C -1.498 176.099 177.584 0.021 0.000 1.082 267 A CA -0.711 51.317 52.037 -0.015 0.000 0.785 267 A CB 0.228 19.209 19.000 -0.031 0.000 1.020 267 A HN 0.175 nan 8.150 nan 0.000 0.489 268 P HA 0.077 nan 4.420 nan 0.000 0.264 268 P C -0.475 176.848 177.300 0.038 0.000 1.183 268 P CA 0.298 63.429 63.100 0.052 0.000 0.763 268 P CB 0.213 31.928 31.700 0.025 0.000 0.807 269 L N 2.556 123.816 121.223 0.061 0.000 2.525 269 L HA 0.162 4.505 4.340 0.005 0.000 0.278 269 L C 1.739 178.623 176.870 0.022 0.000 1.218 269 L CA 1.027 55.894 54.840 0.045 0.000 0.878 269 L CB -0.725 41.373 42.059 0.065 0.000 1.127 269 L HN 0.806 nan 8.230 nan 0.000 0.492 270 G N 2.732 111.535 108.800 0.005 0.000 2.157 270 G HA2 -0.241 3.722 3.960 0.005 0.000 0.248 270 G HA3 -0.241 3.722 3.960 0.005 0.000 0.248 270 G C -0.123 174.766 174.900 -0.019 0.000 0.979 270 G CA 0.081 45.177 45.100 -0.006 0.000 0.650 270 G HN 0.476 nan 8.290 nan 0.000 0.529 271 M N -1.217 118.368 119.600 -0.026 0.000 2.631 271 M HA 0.482 4.964 4.480 0.005 0.000 0.288 271 M C 0.752 177.005 176.300 -0.078 0.000 1.260 271 M CA -0.853 54.424 55.300 -0.038 0.000 0.842 271 M CB 1.799 34.387 32.600 -0.019 0.000 1.743 271 M HN -0.056 nan 8.290 nan 0.000 0.461 272 Q N -0.289 119.424 119.800 -0.144 0.000 2.396 272 Q HA 0.168 4.511 4.340 0.005 0.000 0.220 272 Q C -0.252 175.501 176.000 -0.411 0.000 0.900 272 Q CA 0.617 56.237 55.803 -0.305 0.000 0.925 272 Q CB 0.844 29.326 28.738 -0.427 0.000 1.065 272 Q HN 0.530 nan 8.270 nan 0.000 0.535 273 H N 0.028 119.096 119.070 -0.003 0.000 2.492 273 H HA 0.129 4.688 4.556 0.005 0.000 0.345 273 H C 0.466 175.785 175.328 -0.016 0.000 1.136 273 H CA -0.189 55.861 56.048 0.004 0.000 1.202 273 H CB 1.729 31.508 29.762 0.028 0.000 1.524 273 H HN 0.157 nan 8.280 nan 0.000 0.506 274 E N 1.629 121.877 120.200 0.081 0.000 2.097 274 E HA -0.210 4.143 4.350 0.005 0.000 0.196 274 E C 0.285 176.766 176.600 -0.198 0.000 1.000 274 E CA 1.428 57.766 56.400 -0.104 0.000 0.804 274 E CB 0.180 29.755 29.700 -0.208 0.000 0.740 274 E HN 0.615 nan 8.360 nan 0.000 0.454 275 H N 0.125 119.236 119.070 0.068 0.000 2.539 275 H HA 0.114 4.673 4.556 0.005 0.000 0.269 275 H C -0.487 174.864 175.328 0.039 0.000 0.980 275 H CA -0.125 55.949 56.048 0.043 0.000 1.152 275 H CB 0.215 29.991 29.762 0.023 0.000 1.407 275 H HN 0.035 nan 8.280 nan 0.000 0.564 276 D N 1.158 121.633 120.400 0.126 0.000 2.533 276 D HA -0.029 4.614 4.640 0.005 0.000 0.236 276 D C -0.058 176.264 176.300 0.035 0.000 1.137 276 D CA 0.322 54.370 54.000 0.080 0.000 0.867 276 D CB 1.152 41.996 40.800 0.074 0.000 1.170 276 D HN -0.013 nan 8.370 nan 0.000 0.474 277 V N 5.525 125.445 119.914 0.010 0.000 2.364 277 V HA 0.254 4.377 4.120 0.005 0.000 0.272 277 V C -1.719 174.309 176.094 -0.110 0.000 1.036 277 V CA -1.351 60.930 62.300 -0.032 0.000 0.880 277 V CB 1.203 33.017 31.823 -0.016 0.000 0.991 277 V HN 0.483 nan 8.190 nan 0.000 0.460 278 P HA 0.248 nan 4.420 nan 0.000 0.278 278 P C -1.035 175.960 177.300 -0.508 0.000 1.238 278 P CA -0.314 62.567 63.100 -0.364 0.000 0.794 278 P CB 1.084 32.483 31.700 -0.502 0.000 0.955 279 D N 1.221 121.404 120.400 -0.361 0.000 2.427 279 D HA 0.133 4.776 4.640 0.005 0.000 0.226 279 D C 0.352 176.513 176.300 -0.232 0.000 1.076 279 D CA -0.532 53.311 54.000 -0.263 0.000 0.849 279 D CB 0.197 40.931 40.800 -0.110 0.000 1.052 279 D HN 0.166 nan 8.370 nan 0.000 0.515 280 Y N 2.316 122.619 120.300 0.004 0.000 2.421 280 Y HA 0.002 4.555 4.550 0.005 0.000 0.292 280 Y C 2.371 178.272 175.900 0.001 0.000 1.136 280 Y CA 0.838 58.939 58.100 0.002 0.000 1.255 280 Y CB -0.413 38.046 38.460 -0.002 0.000 0.991 280 Y HN 0.552 nan 8.280 nan 0.000 0.552 281 A N -1.069 121.818 122.820 0.112 0.000 2.019 281 A HA -0.189 4.134 4.320 0.005 0.000 0.219 281 A C 2.353 179.963 177.584 0.043 0.000 1.164 281 A CA 1.777 53.854 52.037 0.068 0.000 0.644 281 A CB -0.796 18.230 19.000 0.044 0.000 0.805 281 A HN 0.329 nan 8.150 nan 0.000 0.449 282 S N -1.159 114.558 115.700 0.029 0.000 2.603 282 S HA -0.002 4.471 4.470 0.005 0.000 0.220 282 S C 0.154 174.771 174.600 0.028 0.000 0.967 282 S CA 0.706 58.917 58.200 0.018 0.000 0.920 282 S CB -0.246 62.954 63.200 -0.001 0.000 0.773 282 S HN 0.524 nan 8.310 nan 0.000 0.529 283 D N 0.357 120.788 120.400 0.052 0.000 2.846 283 D HA 0.292 4.934 4.640 0.005 0.000 0.279 283 D C -1.881 174.459 176.300 0.067 0.000 1.222 283 D CA -1.291 52.745 54.000 0.059 0.000 0.769 283 D CB 1.158 42.001 40.800 0.072 0.000 1.299 283 D HN 0.091 nan 8.370 nan 0.000 0.537 284 P HA -0.025 nan 4.420 nan 0.000 0.229 284 P C 0.835 178.149 177.300 0.024 0.000 1.160 284 P CA 0.594 63.717 63.100 0.037 0.000 0.777 284 P CB 0.610 32.326 31.700 0.026 0.000 0.814 285 E N -0.219 119.995 120.200 0.023 0.000 2.371 285 E HA 0.078 4.431 4.350 0.005 0.000 0.194 285 E C 1.328 177.937 176.600 0.015 0.000 1.012 285 E CA 0.775 57.183 56.400 0.014 0.000 0.860 285 E CB -0.670 29.038 29.700 0.013 0.000 0.811 285 E HN 0.288 nan 8.360 nan 0.000 0.502 286 G N 2.443 111.261 108.800 0.029 0.000 2.289 286 G HA2 -0.320 3.643 3.960 0.005 0.000 0.280 286 G HA3 -0.320 3.643 3.960 0.005 0.000 0.280 286 G C 0.649 175.567 174.900 0.031 0.000 1.089 286 G CA 0.685 45.806 45.100 0.035 0.000 0.939 286 G HN 0.259 nan 8.290 nan 0.000 0.499 287 K N -1.063 119.357 120.400 0.033 0.000 2.314 287 K HA 0.241 4.564 4.320 0.005 0.000 0.198 287 K C 2.196 178.815 176.600 0.032 0.000 1.045 287 K CA 1.052 57.355 56.287 0.026 0.000 0.988 287 K CB 0.425 32.937 32.500 0.020 0.000 0.783 287 K HN 0.395 nan 8.250 nan 0.000 0.484 288 V N 0.952 120.893 119.914 0.044 0.000 2.521 288 V HA 0.101 4.224 4.120 0.005 0.000 0.239 288 V C 0.943 177.077 176.094 0.066 0.000 1.053 288 V CA 0.644 62.972 62.300 0.047 0.000 1.073 288 V CB 0.250 32.099 31.823 0.043 0.000 0.746 288 V HN 0.104 nan 8.190 nan 0.000 0.476 289 I N 1.022 121.649 120.570 0.095 0.000 2.411 289 I HA 0.573 4.746 4.170 0.005 0.000 0.284 289 I C 0.294 176.461 176.117 0.082 0.000 1.012 289 I CA -0.662 60.710 61.300 0.120 0.000 1.119 289 I CB 1.449 39.583 38.000 0.223 0.000 1.261 289 I HN 0.170 nan 8.210 nan 0.000 0.448 290 A N 5.481 128.328 122.820 0.047 0.000 2.586 290 A HA 0.056 4.379 4.320 0.005 0.000 0.231 290 A C 0.989 178.557 177.584 -0.025 0.000 1.055 290 A CA 0.022 52.065 52.037 0.010 0.000 0.756 290 A CB 0.246 19.248 19.000 0.003 0.000 0.988 290 A HN 0.723 nan 8.150 nan 0.000 0.509 291 L N 1.127 122.326 121.223 -0.040 0.000 2.217 291 L HA -0.035 4.308 4.340 0.005 0.000 0.211 291 L C 1.606 178.423 176.870 -0.088 0.000 1.107 291 L CA 2.230 57.024 54.840 -0.076 0.000 0.783 291 L CB -0.702 41.323 42.059 -0.057 0.000 0.919 291 L HN 0.877 nan 8.230 nan 0.000 0.442 292 D N -2.139 118.222 120.400 -0.064 0.000 2.395 292 D HA 0.039 4.682 4.640 0.005 0.000 0.226 292 D C 0.601 176.860 176.300 -0.068 0.000 1.146 292 D CA -0.014 53.946 54.000 -0.066 0.000 0.830 292 D CB -0.403 40.367 40.800 -0.050 0.000 0.958 292 D HN 0.220 nan 8.370 nan 0.000 0.501 293 S N -1.089 114.572 115.700 -0.064 0.000 2.610 293 S HA 0.163 4.636 4.470 0.005 0.000 0.273 293 S C 1.096 175.671 174.600 -0.041 0.000 1.274 293 S CA -0.514 57.658 58.200 -0.047 0.000 1.023 293 S CB 1.732 64.931 63.200 -0.000 0.000 0.962 293 S HN 0.149 nan 8.310 nan 0.000 0.523 294 H N 1.690 120.666 119.070 -0.156 0.000 2.319 294 H HA -0.041 4.518 4.556 0.005 0.000 0.299 294 H C 1.615 176.919 175.328 -0.040 0.000 1.092 294 H CA 2.277 58.241 56.048 -0.140 0.000 1.302 294 H CB -0.202 29.429 29.762 -0.220 0.000 1.373 294 H HN 0.730 nan 8.280 nan 0.000 0.497 295 I N -0.341 120.238 120.570 0.014 0.000 2.226 295 I HA -0.257 3.916 4.170 0.005 0.000 0.245 295 I C 2.604 178.701 176.117 -0.033 0.000 1.100 295 I CA 1.408 62.718 61.300 0.017 0.000 1.374 295 I CB -0.212 37.882 38.000 0.156 0.000 1.057 295 I HN 0.240 nan 8.210 nan 0.000 0.413 296 R N 0.505 120.935 120.500 -0.117 0.000 2.062 296 R HA -0.101 4.242 4.340 0.005 0.000 0.229 296 R C 2.340 178.418 176.300 -0.370 0.000 1.128 296 R CA 1.294 57.132 56.100 -0.436 0.000 0.960 296 R CB -0.171 29.842 30.300 -0.479 0.000 0.855 296 R HN 0.350 nan 8.270 nan 0.000 0.432 297 L N 0.025 121.099 121.223 -0.248 0.000 2.046 297 L HA -0.105 4.238 4.340 0.005 0.000 0.208 297 L C 2.579 179.328 176.870 -0.202 0.000 1.077 297 L CA 1.306 56.022 54.840 -0.207 0.000 0.747 297 L CB -0.461 41.499 42.059 -0.165 0.000 0.896 297 L HN 0.331 nan 8.230 nan 0.000 0.432 298 A N -1.042 121.638 122.820 -0.233 0.000 2.014 298 A HA -0.112 4.211 4.320 0.005 0.000 0.218 298 A C 1.302 178.807 177.584 -0.132 0.000 1.163 298 A CA 1.254 53.157 52.037 -0.223 0.000 0.652 298 A CB -0.140 18.659 19.000 -0.336 0.000 0.808 298 A HN 0.413 nan 8.150 nan 0.000 0.449 299 N N -1.411 117.228 118.700 -0.102 0.000 2.673 299 N HA 0.217 4.960 4.740 0.005 0.000 0.265 299 N C -2.614 172.927 175.510 0.052 0.000 1.709 299 N CA -1.104 51.942 53.050 -0.006 0.000 0.792 299 N CB 0.859 39.372 38.487 0.044 0.000 1.286 299 N HN -0.026 nan 8.380 nan 0.000 0.506 300 P HA -0.017 nan 4.420 nan 0.000 0.220 300 P C -0.483 176.921 177.300 0.173 0.000 1.148 300 P CA 0.732 63.825 63.100 -0.013 0.000 0.803 300 P CB 0.248 31.909 31.700 -0.064 0.000 0.782 301 R N -1.553 119.013 120.500 0.110 0.000 3.201 301 R HA -0.091 4.252 4.340 0.005 0.000 0.254 301 R C 0.104 176.450 176.300 0.077 0.000 0.978 301 R CA 0.520 56.679 56.100 0.099 0.000 0.661 301 R CB -2.635 27.738 30.300 0.123 0.000 1.170 301 R HN 0.247 nan 8.270 nan 0.000 0.430 302 T N -1.708 112.877 114.554 0.051 0.000 2.847 302 T HA 0.610 4.963 4.350 0.005 0.000 0.237 302 T C 1.451 176.166 174.700 0.026 0.000 1.049 302 T CA -0.033 62.090 62.100 0.038 0.000 1.107 302 T CB 0.172 69.056 68.868 0.027 0.000 2.638 302 T HN 0.332 nan 8.240 nan 0.000 0.487 303 A N 1.179 124.010 122.820 0.018 0.000 1.884 303 A HA 0.107 4.430 4.320 0.005 0.000 0.212 303 A C 1.821 179.412 177.584 0.013 0.000 1.265 303 A CA 0.831 52.876 52.037 0.014 0.000 0.626 303 A CB -0.860 18.147 19.000 0.011 0.000 0.943 303 A HN 0.820 nan 8.150 nan 0.000 0.466 304 E N -0.381 119.824 120.200 0.009 0.000 2.520 304 E HA 0.246 4.599 4.350 0.005 0.000 0.201 304 E C 0.366 176.970 176.600 0.007 0.000 1.122 304 E CA 0.717 57.121 56.400 0.007 0.000 0.896 304 E CB -0.176 29.524 29.700 0.001 0.000 0.891 304 E HN 0.269 nan 8.360 nan 0.000 0.533 305 S N -0.089 115.617 115.700 0.011 0.000 3.771 305 S HA -0.055 4.418 4.470 0.005 0.000 0.277 305 S C -1.927 172.684 174.600 0.019 0.000 1.195 305 S CA -0.106 58.104 58.200 0.016 0.000 1.963 305 S CB -0.382 62.828 63.200 0.016 0.000 1.291 305 S HN 0.607 nan 8.310 nan 0.000 0.242 306 E N -0.018 120.191 120.200 0.015 0.000 2.861 306 E HA 0.137 4.490 4.350 0.005 0.000 0.298 306 E C -0.054 176.557 176.600 0.017 0.000 1.179 306 E CA 0.613 57.025 56.400 0.021 0.000 0.927 306 E CB 0.038 29.760 29.700 0.036 0.000 1.123 306 E HN 0.582 nan 8.360 nan 0.000 0.462 307 S N 2.353 118.060 115.700 0.011 0.000 2.484 307 S HA -0.138 4.335 4.470 0.005 0.000 0.250 307 S C 1.156 175.777 174.600 0.034 0.000 0.995 307 S CA 1.639 59.847 58.200 0.013 0.000 0.967 307 S CB -0.300 62.903 63.200 0.005 0.000 0.752 307 S HN 0.427 nan 8.310 nan 0.000 0.517 308 S N 0.650 116.372 115.700 0.036 0.000 3.613 308 S HA 0.257 4.730 4.470 0.005 0.000 0.220 308 S C 0.580 175.205 174.600 0.043 0.000 1.261 308 S CA -0.257 57.965 58.200 0.038 0.000 1.143 308 S CB -0.878 62.342 63.200 0.034 0.000 1.315 308 S HN 0.591 nan 8.310 nan 0.000 0.450 309 L N 1.366 122.616 121.223 0.046 0.000 2.858 309 L HA 0.477 4.820 4.340 0.005 0.000 0.251 309 L C 0.308 177.214 176.870 0.061 0.000 1.149 309 L CA -0.272 54.603 54.840 0.059 0.000 0.955 309 L CB -0.005 42.075 42.059 0.035 0.000 1.289 309 L HN 0.515 nan 8.230 nan 0.000 0.542 310 M N -0.798 118.837 119.600 0.058 0.000 2.603 310 M HA 0.517 5.000 4.480 0.005 0.000 0.275 310 M C -2.066 174.260 176.300 0.044 0.000 1.226 310 M CA -0.821 54.517 55.300 0.063 0.000 0.870 310 M CB 2.913 35.576 32.600 0.106 0.000 1.716 310 M HN -0.138 nan 8.290 nan 0.000 0.482 311 L N 2.243 123.484 121.223 0.030 0.000 2.287 311 L HA 0.608 4.951 4.340 0.005 0.000 0.287 311 L C -0.837 176.041 176.870 0.012 0.000 1.022 311 L CA -0.041 54.808 54.840 0.015 0.000 0.814 311 L CB 1.300 43.345 42.059 -0.024 0.000 1.217 311 L HN 0.739 nan 8.230 nan 0.000 0.420 312 R N 4.515 125.003 120.500 -0.019 0.000 2.297 312 R HA 0.480 4.823 4.340 0.005 0.000 0.308 312 R C -0.256 175.991 176.300 -0.089 0.000 1.029 312 R CA -0.446 55.579 56.100 -0.125 0.000 0.929 312 R CB 0.994 31.245 30.300 -0.082 0.000 1.046 312 R HN 0.537 nan 8.270 nan 0.000 0.461 313 R N 1.750 122.172 120.500 -0.129 0.000 2.674 313 R HA 0.204 4.547 4.340 0.005 0.000 0.270 313 R C -0.697 175.581 176.300 -0.037 0.000 1.492 313 R CA -0.207 55.874 56.100 -0.032 0.000 1.624 313 R CB 0.962 31.337 30.300 0.125 0.000 1.307 313 R HN 0.845 nan 8.270 nan 0.000 0.683 314 G N 0.653 109.380 108.800 -0.121 0.000 2.448 314 G HA2 0.329 4.292 3.960 0.005 0.000 0.285 314 G HA3 0.329 4.292 3.960 0.005 0.000 0.285 314 G C -1.249 173.601 174.900 -0.084 0.000 1.176 314 G CA -0.078 44.999 45.100 -0.040 0.000 0.852 314 G HN 0.242 nan 8.290 nan 0.000 0.530 315 Y N -0.268 120.006 120.300 -0.044 0.000 2.499 315 Y HA 0.459 5.012 4.550 0.004 0.000 0.347 315 Y C 0.766 176.559 175.900 -0.177 0.000 0.987 315 Y CA -0.566 57.473 58.100 -0.102 0.000 1.044 315 Y CB 2.340 40.762 38.460 -0.064 0.000 1.245 315 Y HN 0.499 nan 8.280 nan 0.000 0.461 316 S N 2.028 117.550 115.700 -0.296 0.000 2.585 316 S HA 0.350 4.823 4.470 0.005 0.000 0.273 316 S C -1.189 173.152 174.600 -0.432 0.000 1.339 316 S CA -0.349 57.529 58.200 -0.538 0.000 1.028 316 S CB 0.191 62.798 63.200 -0.989 0.000 0.906 316 S HN 0.534 nan 8.310 nan 0.000 0.528 317 Y N -0.887 119.244 120.300 -0.282 0.000 2.562 317 Y HA 0.778 5.330 4.550 0.003 0.000 0.345 317 Y C -0.691 175.281 175.900 0.120 0.000 1.045 317 Y CA -1.051 57.054 58.100 0.008 0.000 1.028 317 Y CB 1.348 39.801 38.460 -0.012 0.000 1.297 317 Y HN 0.487 nan 8.280 nan 0.000 0.463 318 S N 3.954 119.856 115.700 0.337 0.000 2.668 318 S HA 0.638 5.110 4.470 0.005 0.000 0.277 318 S C -1.236 173.515 174.600 0.252 0.000 1.170 318 S CA -0.619 57.683 58.200 0.171 0.000 0.994 318 S CB 0.470 63.780 63.200 0.183 0.000 1.051 318 S HN 0.883 nan 8.310 nan 0.000 0.484 319 L N 3.674 125.041 121.223 0.239 0.000 2.675 319 L HA 0.673 5.016 4.340 0.005 0.000 0.190 319 L C 1.703 178.641 176.870 0.114 0.000 1.372 319 L CA -0.031 54.920 54.840 0.184 0.000 2.736 319 L CB -0.698 41.476 42.059 0.191 0.000 2.582 319 L HN 0.722 nan 8.230 nan 0.000 1.043 320 G N -0.596 108.264 108.800 0.100 0.000 3.069 320 G HA2 0.477 4.440 3.960 0.005 0.000 0.205 320 G HA3 0.477 4.440 3.960 0.005 0.000 0.205 320 G C -1.030 173.912 174.900 0.070 0.000 1.771 320 G CA -0.015 45.129 45.100 0.072 0.000 0.739 320 G HN 0.043 nan 8.290 nan 0.000 0.784 321 V N 1.401 121.352 119.914 0.061 0.000 2.638 321 V HA 0.466 4.589 4.120 0.005 0.000 0.306 321 V C 0.502 176.628 176.094 0.053 0.000 1.052 321 V CA -0.475 61.859 62.300 0.056 0.000 0.885 321 V CB 1.350 33.200 31.823 0.045 0.000 0.999 321 V HN 0.971 nan 8.190 nan 0.000 0.424 322 T N 0.943 115.531 114.554 0.056 0.000 2.795 322 T HA -0.004 4.349 4.350 0.005 0.000 0.314 322 T C 1.185 175.907 174.700 0.036 0.000 1.069 322 T CA 0.594 62.723 62.100 0.048 0.000 1.071 322 T CB 0.261 69.160 68.868 0.052 0.000 0.988 322 T HN 0.702 nan 8.240 nan 0.000 0.543 323 N N 0.892 119.608 118.700 0.027 0.000 2.192 323 N HA -0.190 4.553 4.740 0.005 0.000 0.188 323 N C 1.843 177.365 175.510 0.020 0.000 1.013 323 N CA 1.850 54.913 53.050 0.020 0.000 0.863 323 N CB -0.419 38.077 38.487 0.014 0.000 0.990 323 N HN 0.764 nan 8.380 nan 0.000 0.430 324 S N -2.143 113.570 115.700 0.022 0.000 2.603 324 S HA 0.260 4.732 4.470 0.005 0.000 0.220 324 S C 1.353 175.967 174.600 0.023 0.000 0.967 324 S CA 0.484 58.695 58.200 0.019 0.000 0.920 324 S CB -0.051 63.158 63.200 0.016 0.000 0.773 324 S HN 0.574 nan 8.310 nan 0.000 0.529 325 G N -0.258 108.560 108.800 0.030 0.000 2.179 325 G HA2 -0.179 3.784 3.960 0.005 0.000 0.220 325 G HA3 -0.179 3.784 3.960 0.005 0.000 0.220 325 G C -0.228 174.699 174.900 0.044 0.000 0.990 325 G CA -0.200 44.920 45.100 0.033 0.000 0.646 325 G HN 0.549 nan 8.290 nan 0.000 0.517 326 Q N -0.075 119.757 119.800 0.053 0.000 2.227 326 Q HA 0.715 5.058 4.340 0.005 0.000 0.245 326 Q C 0.997 177.040 176.000 0.072 0.000 0.926 326 Q CA -0.552 55.293 55.803 0.070 0.000 0.895 326 Q CB 1.002 29.790 28.738 0.083 0.000 1.230 326 Q HN 0.381 nan 8.270 nan 0.000 0.450 327 L N 1.846 123.116 121.223 0.079 0.000 2.601 327 L HA -0.031 4.312 4.340 0.005 0.000 0.277 327 L C 0.131 177.041 176.870 0.068 0.000 1.219 327 L CA 0.235 55.119 54.840 0.072 0.000 0.915 327 L CB 0.105 42.210 42.059 0.076 0.000 1.160 327 L HN 0.563 nan 8.230 nan 0.000 0.494 328 D N 5.769 126.210 120.400 0.069 0.000 2.428 328 D HA 0.490 5.132 4.640 0.005 0.000 0.221 328 D C -0.578 175.726 176.300 0.007 0.000 1.123 328 D CA 0.002 54.055 54.000 0.088 0.000 0.869 328 D CB 0.491 41.378 40.800 0.146 0.000 1.032 328 D HN 0.321 nan 8.370 nan 0.000 0.506 329 M N 2.223 121.700 119.600 -0.205 0.000 2.531 329 M HA 0.661 5.144 4.480 0.005 0.000 0.286 329 M C 0.136 175.845 176.300 -0.986 0.000 1.232 329 M CA -0.718 54.217 55.300 -0.608 0.000 0.877 329 M CB 2.726 35.177 32.600 -0.249 0.000 1.726 329 M HN 0.455 nan 8.290 nan 0.000 0.463 330 G N 0.928 108.750 108.800 -1.631 0.000 2.539 330 G HA2 0.506 4.469 3.960 0.005 0.000 0.138 330 G HA3 0.506 4.469 3.960 0.005 0.000 0.138 330 G C -2.641 171.506 174.900 -1.255 0.000 1.148 330 G CA -0.505 43.575 45.100 -1.700 0.000 1.057 330 G HN 0.590 nan 8.290 nan 0.000 0.511 331 L N 0.620 121.496 121.223 -0.578 0.000 2.436 331 L HA 0.725 5.068 4.340 0.005 0.000 0.268 331 L C -1.083 175.894 176.870 0.178 0.000 0.974 331 L CA -0.630 54.138 54.840 -0.120 0.000 0.826 331 L CB 1.787 43.845 42.059 -0.002 0.000 1.291 331 L HN 0.460 nan 8.230 nan 0.000 0.406 332 L N 5.651 126.996 121.223 0.203 0.000 2.302 332 L HA 0.324 4.667 4.340 0.005 0.000 0.285 332 L C -0.596 176.398 176.870 0.207 0.000 1.090 332 L CA -0.252 54.688 54.840 0.167 0.000 0.866 332 L CB 0.215 42.349 42.059 0.124 0.000 1.244 332 L HN 0.544 nan 8.230 nan 0.000 0.435 333 F N 4.843 124.836 119.950 0.072 0.000 2.438 333 F HA 0.501 5.030 4.527 0.004 0.000 0.356 333 F C -0.268 175.556 175.800 0.039 0.000 1.099 333 F CA -0.277 57.767 58.000 0.074 0.000 1.185 333 F CB 0.888 39.939 39.000 0.085 0.000 1.115 333 F HN 0.040 nan 8.300 nan 0.000 0.526 334 V N 5.871 125.505 119.914 -0.465 0.000 2.709 334 V HA 0.517 4.640 4.120 0.005 0.000 0.308 334 V C -0.589 175.053 176.094 -0.752 0.000 1.062 334 V CA -0.824 61.221 62.300 -0.425 0.000 0.901 334 V CB 1.400 33.108 31.823 -0.192 0.000 1.003 334 V HN 1.106 nan 8.190 nan 0.000 0.425 335 C N 2.526 121.452 119.300 -0.623 0.000 2.994 335 C HA 0.904 5.366 4.460 0.005 0.000 0.304 335 C C -1.352 173.332 174.990 -0.509 0.000 1.273 335 C CA -0.961 57.796 59.018 -0.434 0.000 1.537 335 C CB 1.197 28.840 27.740 -0.161 0.000 2.001 335 C HN 0.742 nan 8.230 nan 0.000 0.471 336 Y N 1.596 121.856 120.300 -0.066 0.000 2.485 336 Y HA 0.755 5.308 4.550 0.005 0.000 0.345 336 Y C 0.096 175.960 175.900 -0.060 0.000 0.998 336 Y CA -0.104 57.952 58.100 -0.075 0.000 1.059 336 Y CB 1.776 40.129 38.460 -0.178 0.000 1.234 336 Y HN 0.899 nan 8.280 nan 0.000 0.461 337 Q N 1.812 121.690 119.800 0.130 0.000 2.479 337 Q HA 0.158 4.500 4.340 0.005 0.000 0.276 337 Q C -0.306 175.793 176.000 0.165 0.000 0.989 337 Q CA -0.778 55.078 55.803 0.087 0.000 0.864 337 Q CB 1.140 29.896 28.738 0.030 0.000 1.444 337 Q HN 1.028 nan 8.270 nan 0.000 0.388 338 H N 0.608 119.755 119.070 0.129 0.000 2.457 338 H HA 0.059 4.618 4.556 0.005 0.000 0.294 338 H C -0.663 174.855 175.328 0.317 0.000 1.064 338 H CA 1.455 57.635 56.048 0.220 0.000 1.330 338 H CB 0.749 30.593 29.762 0.138 0.000 1.395 338 H HN 0.639 nan 8.280 nan 0.000 0.541 339 D N 0.280 120.401 120.400 -0.465 0.000 2.763 339 D HA 0.026 4.669 4.640 0.005 0.000 0.235 339 D C 0.683 176.657 176.300 -0.542 0.000 1.334 339 D CA -0.527 53.154 54.000 -0.530 0.000 0.950 339 D CB 1.703 42.191 40.800 -0.521 0.000 1.433 339 D HN 0.140 nan 8.370 nan 0.000 0.580 340 L N 4.602 125.344 121.223 -0.802 0.000 2.081 340 L HA -0.114 4.229 4.340 0.005 0.000 0.212 340 L C 2.068 178.762 176.870 -0.294 0.000 1.080 340 L CA 2.225 56.791 54.840 -0.457 0.000 0.754 340 L CB -0.379 41.370 42.059 -0.516 0.000 0.893 340 L HN 0.670 nan 8.230 nan 0.000 0.433 341 E N -0.674 119.337 120.200 -0.314 0.000 2.072 341 E HA -0.238 4.115 4.350 0.005 0.000 0.191 341 E C 2.047 178.559 176.600 -0.146 0.000 0.985 341 E CA 1.225 57.515 56.400 -0.183 0.000 0.801 341 E CB -0.064 29.544 29.700 -0.154 0.000 0.750 341 E HN 0.523 nan 8.360 nan 0.000 0.452 342 K N -0.139 120.151 120.400 -0.182 0.000 2.288 342 K HA 0.028 4.350 4.320 0.005 0.000 0.201 342 K C 1.487 178.019 176.600 -0.114 0.000 1.048 342 K CA 0.718 56.925 56.287 -0.133 0.000 0.956 342 K CB 0.288 32.707 32.500 -0.134 0.000 0.746 342 K HN 0.168 nan 8.250 nan 0.000 0.461 343 G N 0.770 109.490 108.800 -0.133 0.000 3.226 343 G HA2 -0.096 3.867 3.960 0.005 0.000 0.190 343 G HA3 -0.096 3.867 3.960 0.005 0.000 0.190 343 G C 0.812 175.706 174.900 -0.011 0.000 1.988 343 G CA -0.203 44.867 45.100 -0.050 0.000 0.859 343 G HN 0.110 nan 8.290 nan 0.000 0.631 344 F N 1.182 121.090 119.950 -0.071 0.000 2.063 344 F HA -0.180 4.349 4.527 0.004 0.000 0.298 344 F C 2.582 178.335 175.800 -0.078 0.000 1.105 344 F CA 1.901 59.874 58.000 -0.046 0.000 1.215 344 F CB -0.374 38.618 39.000 -0.013 0.000 0.972 344 F HN 0.047 nan 8.300 nan 0.000 0.483 345 L N -0.727 120.452 121.223 -0.073 0.000 2.079 345 L HA -0.278 4.065 4.340 0.005 0.000 0.210 345 L C 2.312 179.103 176.870 -0.132 0.000 1.081 345 L CA 1.922 56.722 54.840 -0.067 0.000 0.752 345 L CB -1.170 40.892 42.059 0.005 0.000 0.896 345 L HN 0.247 nan 8.230 nan 0.000 0.433 346 T N -0.814 113.656 114.554 -0.139 0.000 2.770 346 T HA -0.101 4.251 4.350 0.005 0.000 0.263 346 T C 1.978 176.567 174.700 -0.184 0.000 1.039 346 T CA 1.162 63.188 62.100 -0.123 0.000 1.142 346 T CB -0.078 68.736 68.868 -0.090 0.000 0.868 346 T HN 0.069 nan 8.240 nan 0.000 0.435 347 V N 1.597 121.364 119.914 -0.244 0.000 2.427 347 V HA -0.124 3.999 4.120 0.005 0.000 0.248 347 V C 2.556 178.414 176.094 -0.393 0.000 1.051 347 V CA 1.511 63.652 62.300 -0.265 0.000 1.048 347 V CB -0.634 31.067 31.823 -0.204 0.000 0.666 347 V HN 0.335 nan 8.190 nan 0.000 0.456 348 Q N 0.795 120.200 119.800 -0.659 0.000 2.172 348 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 348 Q C 2.158 177.847 176.000 -0.518 0.000 0.964 348 Q CA 1.615 56.922 55.803 -0.828 0.000 0.855 348 Q CB -0.395 27.372 28.738 -1.619 0.000 0.918 348 Q HN 0.594 nan 8.270 nan 0.000 0.444 349 K N -0.375 119.842 120.400 -0.304 0.000 2.147 349 K HA -0.089 4.234 4.320 0.005 0.000 0.205 349 K C 2.018 178.546 176.600 -0.120 0.000 1.049 349 K CA 0.912 57.138 56.287 -0.102 0.000 0.936 349 K CB 0.034 32.516 32.500 -0.030 0.000 0.722 349 K HN 0.106 nan 8.250 nan 0.000 0.446 350 R N 0.123 120.526 120.500 -0.161 0.000 2.153 350 R HA 0.043 4.385 4.340 0.005 0.000 0.218 350 R C 2.021 178.230 176.300 -0.151 0.000 1.072 350 R CA 0.595 56.611 56.100 -0.140 0.000 0.990 350 R CB 0.074 30.288 30.300 -0.142 0.000 0.889 350 R HN 0.237 nan 8.270 nan 0.000 0.452 351 L N 0.630 121.737 121.223 -0.193 0.000 2.418 351 L HA 0.012 4.355 4.340 0.005 0.000 0.218 351 L C 0.009 176.799 176.870 -0.133 0.000 1.125 351 L CA -0.102 54.636 54.840 -0.170 0.000 0.835 351 L CB -0.215 41.725 42.059 -0.198 0.000 0.953 351 L HN 0.048 nan 8.230 nan 0.000 0.454 352 N N 1.471 120.096 118.700 -0.125 0.000 2.374 352 N HA 0.054 4.797 4.740 0.005 0.000 0.269 352 N C 1.135 176.613 175.510 -0.053 0.000 1.310 352 N CA 1.262 54.271 53.050 -0.069 0.000 0.877 352 N CB 0.543 39.019 38.487 -0.020 0.000 1.096 352 N HN 0.345 nan 8.380 nan 0.000 0.484 353 G N 1.040 109.812 108.800 -0.045 0.000 2.157 353 G HA2 -0.298 3.665 3.960 0.005 0.000 0.248 353 G HA3 -0.298 3.665 3.960 0.005 0.000 0.248 353 G C 0.103 174.973 174.900 -0.051 0.000 0.979 353 G CA 0.397 45.473 45.100 -0.040 0.000 0.650 353 G HN 0.791 nan 8.290 nan 0.000 0.529 354 E N -0.139 120.023 120.200 -0.064 0.000 2.436 354 E HA 0.533 4.886 4.350 0.005 0.000 0.262 354 E C 1.613 178.171 176.600 -0.070 0.000 1.063 354 E CA 0.146 56.505 56.400 -0.069 0.000 0.944 354 E CB 0.765 30.425 29.700 -0.066 0.000 0.950 354 E HN 0.778 nan 8.360 nan 0.000 0.444 355 A N 2.972 125.750 122.820 -0.071 0.000 2.070 355 A HA -0.161 4.162 4.320 0.005 0.000 0.220 355 A C 1.929 179.488 177.584 -0.043 0.000 1.159 355 A CA 1.061 53.070 52.037 -0.047 0.000 0.656 355 A CB -0.515 18.464 19.000 -0.034 0.000 0.800 355 A HN 0.664 nan 8.150 nan 0.000 0.453 356 L N 0.169 121.308 121.223 -0.141 0.000 2.362 356 L HA -0.086 4.257 4.340 0.005 0.000 0.219 356 L C 1.940 178.750 176.870 -0.101 0.000 1.134 356 L CA 1.679 56.398 54.840 -0.203 0.000 0.807 356 L CB -0.487 41.263 42.059 -0.515 0.000 0.927 356 L HN 0.491 nan 8.230 nan 0.000 0.447 357 E N -0.497 119.653 120.200 -0.084 0.000 2.160 357 E HA -0.303 4.050 4.350 0.005 0.000 0.195 357 E C 1.852 178.419 176.600 -0.054 0.000 0.991 357 E CA 1.182 57.545 56.400 -0.061 0.000 0.810 357 E CB -0.102 29.567 29.700 -0.050 0.000 0.742 357 E HN 0.631 nan 8.360 nan 0.000 0.466 358 E N -0.239 119.909 120.200 -0.087 0.000 2.267 358 E HA -0.200 4.153 4.350 0.005 0.000 0.197 358 E C 0.708 177.112 176.600 -0.327 0.000 0.998 358 E CA 1.016 57.284 56.400 -0.220 0.000 0.830 358 E CB 0.137 29.622 29.700 -0.358 0.000 0.751 358 E HN 0.349 nan 8.360 nan 0.000 0.491 359 Y N -1.338 118.947 120.300 -0.026 0.000 2.500 359 Y HA 0.169 4.722 4.550 0.004 0.000 0.246 359 Y C 0.139 175.992 175.900 -0.078 0.000 1.146 359 Y CA -0.347 57.719 58.100 -0.057 0.000 1.230 359 Y CB 1.314 39.657 38.460 -0.194 0.000 1.214 359 Y HN -0.088 nan 8.280 nan 0.000 0.526 360 V N -1.997 117.953 119.914 0.059 0.000 3.040 360 V HA 0.665 4.788 4.120 0.005 0.000 0.312 360 V C -0.890 175.253 176.094 0.081 0.000 1.115 360 V CA -1.311 61.048 62.300 0.098 0.000 0.998 360 V CB 2.637 34.476 31.823 0.026 0.000 1.042 360 V HN -0.014 nan 8.190 nan 0.000 0.433 361 K N 2.820 123.284 120.400 0.106 0.000 2.731 361 K HA 0.484 4.807 4.320 0.005 0.000 0.257 361 K C -3.134 173.497 176.600 0.053 0.000 1.032 361 K CA -1.462 54.864 56.287 0.066 0.000 0.983 361 K CB 2.548 35.087 32.500 0.065 0.000 1.248 361 K HN 0.588 nan 8.250 nan 0.000 0.484 362 P HA 0.092 nan 4.420 nan 0.000 0.271 362 P C 0.250 177.542 177.300 -0.013 0.000 1.226 362 P CA -0.042 63.070 63.100 0.020 0.000 0.765 362 P CB 0.353 32.081 31.700 0.047 0.000 0.835 363 I N 0.776 121.311 120.570 -0.059 0.000 4.439 363 I HA 0.546 4.718 4.170 0.005 0.000 0.331 363 I C 0.521 176.516 176.117 -0.202 0.000 1.345 363 I CA -0.092 61.146 61.300 -0.103 0.000 1.193 363 I CB 0.836 38.786 38.000 -0.083 0.000 1.221 363 I HN 0.328 nan 8.210 nan 0.000 0.429 364 G N -0.067 108.580 108.800 -0.254 0.000 2.554 364 G HA2 0.619 4.582 3.960 0.005 0.000 0.306 364 G HA3 0.619 4.582 3.960 0.005 0.000 0.306 364 G C -0.523 174.135 174.900 -0.403 0.000 1.320 364 G CA -0.153 44.685 45.100 -0.436 0.000 0.800 364 G HN 0.695 nan 8.290 nan 0.000 0.481 365 G N -1.903 106.558 108.800 -0.565 0.000 2.341 365 G HA2 0.643 4.606 3.960 0.005 0.000 0.196 365 G HA3 0.643 4.606 3.960 0.005 0.000 0.196 365 G C 0.334 175.230 174.900 -0.006 0.000 1.231 365 G CA 0.963 45.937 45.100 -0.210 0.000 1.155 365 G HN 2.824 nan 8.290 nan 0.000 0.529 366 G N -2.531 106.311 108.800 0.070 0.000 2.337 366 G HA2 0.594 4.557 3.960 0.005 0.000 0.298 366 G HA3 0.594 4.557 3.960 0.005 0.000 0.298 366 G C -2.004 172.851 174.900 -0.074 0.000 1.335 366 G CA -0.124 44.892 45.100 -0.141 0.000 0.875 366 G HN 1.356 nan 8.290 nan 0.000 0.579 367 Y N -0.450 119.660 120.300 -0.317 0.000 2.352 367 Y HA 0.853 5.406 4.550 0.005 0.000 0.339 367 Y C -0.130 175.511 175.900 -0.432 0.000 0.992 367 Y CA -1.831 56.182 58.100 -0.145 0.000 1.100 367 Y CB 1.548 40.026 38.460 0.030 0.000 1.192 367 Y HN 0.478 nan 8.280 nan 0.000 0.458 368 F N 1.916 122.129 119.950 0.437 0.000 2.643 368 F HA 0.476 5.006 4.527 0.004 0.000 0.314 368 F C -1.249 174.788 175.800 0.395 0.000 1.096 368 F CA -1.403 56.834 58.000 0.395 0.000 0.953 368 F CB 1.684 40.858 39.000 0.291 0.000 1.345 368 F HN 0.235 nan 8.300 nan 0.000 0.468 369 F N 2.052 122.268 119.950 0.443 0.000 2.402 369 F HA 0.756 5.285 4.527 0.004 0.000 0.355 369 F C -0.035 175.944 175.800 0.299 0.000 1.123 369 F CA -0.974 57.169 58.000 0.238 0.000 1.021 369 F CB 0.677 39.738 39.000 0.102 0.000 1.160 369 F HN 0.580 nan 8.300 nan 0.000 0.451 370 A N 7.621 130.287 122.820 -0.256 0.000 2.451 370 A HA 0.403 4.726 4.320 0.005 0.000 0.266 370 A C -0.059 177.421 177.584 -0.174 0.000 1.119 370 A CA -0.480 51.503 52.037 -0.089 0.000 0.786 370 A CB -0.254 18.778 19.000 0.052 0.000 1.061 370 A HN 0.867 nan 8.150 nan 0.000 0.503 371 L N 4.034 125.344 121.223 0.145 0.000 2.492 371 L HA 0.148 4.491 4.340 0.005 0.000 0.280 371 L C -1.577 175.439 176.870 0.245 0.000 1.240 371 L CA -1.334 53.704 54.840 0.331 0.000 0.831 371 L CB -0.044 42.200 42.059 0.308 0.000 1.100 371 L HN 0.504 nan 8.230 nan 0.000 0.505 372 P HA 0.008 nan 4.420 nan 0.000 0.271 372 P C -0.108 177.240 177.300 0.080 0.000 1.233 372 P CA -0.266 62.929 63.100 0.157 0.000 0.789 372 P CB 0.281 32.078 31.700 0.162 0.000 0.951 373 G N 0.155 108.921 108.800 -0.057 0.000 2.614 373 G HA2 0.275 4.237 3.960 0.005 0.000 0.239 373 G HA3 0.275 4.237 3.960 0.005 0.000 0.239 373 G C -0.424 174.360 174.900 -0.193 0.000 1.240 373 G CA -0.459 44.552 45.100 -0.150 0.000 0.842 373 G HN 0.343 nan 8.290 nan 0.000 0.584 374 V N 2.752 122.457 119.914 -0.350 0.000 2.408 374 V HA 0.119 4.241 4.120 0.005 0.000 0.267 374 V C 1.494 177.541 176.094 -0.079 0.000 1.047 374 V CA -0.480 61.652 62.300 -0.280 0.000 0.937 374 V CB 1.283 32.832 31.823 -0.456 0.000 0.999 374 V HN 0.828 nan 8.190 nan 0.000 0.472 375 K N 3.310 123.665 120.400 -0.075 0.000 2.057 375 K HA -0.067 4.256 4.320 0.005 0.000 0.206 375 K C 0.446 176.983 176.600 -0.105 0.000 1.050 375 K CA 1.913 58.146 56.287 -0.090 0.000 0.935 375 K CB 0.246 32.685 32.500 -0.102 0.000 0.715 375 K HN 1.041 nan 8.250 nan 0.000 0.439 376 D N -4.381 115.920 120.400 -0.166 0.000 2.851 376 D HA 0.206 4.849 4.640 0.005 0.000 0.339 376 D C 0.069 176.018 176.300 -0.585 0.000 1.347 376 D CA -0.037 53.641 54.000 -0.538 0.000 0.888 376 D CB 0.098 40.688 40.800 -0.349 0.000 1.431 376 D HN -0.135 nan 8.370 nan 0.000 0.509 377 A N -0.604 121.758 122.820 -0.763 0.000 2.186 377 A HA -0.129 4.194 4.320 0.005 0.000 0.219 377 A C 1.227 178.778 177.584 -0.056 0.000 1.159 377 A CA 1.196 53.044 52.037 -0.315 0.000 0.680 377 A CB -0.845 18.027 19.000 -0.213 0.000 0.787 377 A HN 0.483 nan 8.150 nan 0.000 0.467 378 N N -0.266 118.391 118.700 -0.071 0.000 2.299 378 N HA 0.016 4.758 4.740 0.005 0.000 0.187 378 N C -0.153 175.409 175.510 0.087 0.000 1.099 378 N CA 0.152 53.208 53.050 0.009 0.000 0.867 378 N CB 0.162 38.641 38.487 -0.013 0.000 0.974 378 N HN 0.491 nan 8.380 nan 0.000 0.477 379 D N 0.140 120.583 120.400 0.071 0.000 2.388 379 D HA 0.219 4.862 4.640 0.005 0.000 0.254 379 D C -0.687 175.737 176.300 0.208 0.000 1.111 379 D CA -0.231 53.826 54.000 0.095 0.000 0.993 379 D CB 0.701 41.486 40.800 -0.025 0.000 1.118 379 D HN 0.085 nan 8.370 nan 0.000 0.502 380 Y N -1.728 118.555 120.300 -0.028 0.000 2.581 380 Y HA 0.501 5.053 4.550 0.004 0.000 0.337 380 Y C -1.076 174.788 175.900 -0.062 0.000 1.108 380 Y CA -1.612 56.455 58.100 -0.055 0.000 1.033 380 Y CB -0.005 38.467 38.460 0.019 0.000 1.318 380 Y HN 0.069 nan 8.280 nan 0.000 0.459 381 F N 2.727 122.701 119.950 0.039 0.000 2.623 381 F HA 0.347 4.877 4.527 0.005 0.000 0.386 381 F C 1.590 177.266 175.800 -0.206 0.000 1.068 381 F CA 1.820 59.704 58.000 -0.193 0.000 1.265 381 F CB 0.187 38.926 39.000 -0.436 0.000 1.026 381 F HN 1.000 nan 8.300 nan 0.000 0.568 382 G N 1.245 110.031 108.800 -0.023 0.000 2.162 382 G HA2 -0.379 3.583 3.960 0.005 0.000 0.260 382 G HA3 -0.379 3.583 3.960 0.005 0.000 0.260 382 G C 1.335 176.179 174.900 -0.093 0.000 0.976 382 G CA 0.789 45.907 45.100 0.031 0.000 0.655 382 G HN 0.920 nan 8.290 nan 0.000 0.533 383 S N 0.362 115.783 115.700 -0.464 0.000 2.359 383 S HA 0.008 4.480 4.470 0.005 0.000 0.223 383 S C 2.633 177.108 174.600 -0.208 0.000 1.039 383 S CA 2.168 59.953 58.200 -0.691 0.000 1.042 383 S CB -0.793 61.767 63.200 -1.067 0.000 0.915 383 S HN 1.797 nan 8.310 nan 0.000 0.439 384 A N 1.235 123.995 122.820 -0.100 0.000 2.015 384 A HA 0.182 4.505 4.320 0.005 0.000 0.219 384 A C 2.211 179.818 177.584 0.039 0.000 1.163 384 A CA 1.366 53.423 52.037 0.034 0.000 0.646 384 A CB -0.682 18.398 19.000 0.134 0.000 0.806 384 A HN 0.547 nan 8.150 nan 0.000 0.448 385 L N -0.784 120.375 121.223 -0.106 0.000 2.179 385 L HA 0.101 4.443 4.340 0.005 0.000 0.208 385 L C 1.841 178.581 176.870 -0.217 0.000 1.096 385 L CA 1.509 56.085 54.840 -0.441 0.000 0.779 385 L CB -0.259 41.250 42.059 -0.918 0.000 0.922 385 L HN 0.342 nan 8.230 nan 0.000 0.443 386 L N -1.389 119.779 121.223 -0.092 0.000 2.529 386 L HA 0.085 4.428 4.340 0.005 0.000 0.223 386 L C 2.384 179.261 176.870 0.012 0.000 1.113 386 L CA -0.013 54.810 54.840 -0.028 0.000 0.861 386 L CB -0.366 41.718 42.059 0.041 0.000 1.012 386 L HN 0.206 nan 8.230 nan 0.000 0.461 387 R N 0.350 120.860 120.500 0.018 0.000 2.213 387 R HA -0.047 4.296 4.340 0.005 0.000 0.198 387 R C 0.834 177.158 176.300 0.040 0.000 1.047 387 R CA 1.435 57.560 56.100 0.041 0.000 0.951 387 R CB -0.279 30.045 30.300 0.040 0.000 0.730 387 R HN 0.152 nan 8.270 nan 0.000 0.493 388 V N 0.000 119.941 119.914 0.045 0.000 2.409 388 V HA 0.000 4.123 4.120 0.005 0.000 0.244 388 V CA 0.000 62.327 62.300 0.045 0.000 1.235 388 V CB 0.000 31.850 31.823 0.045 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556