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 2c7f_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKARMTVDKD YKIAEIDKRI YGSFVEHLGR AVYDGLYQPG NSKSDEDGFR DATA SEQUENCE KDVIELVKEL NVPIIRYPGG NFVSNYFWED GVGPVEDRPR RLDLAWKSIE DATA SEQUENCE PNQVGINEFA KWCKKVNAEI MMAVNLGTRG ISDACNLLEY CNHPGGSKYS DATA SEQUENCE DMRIKHGVKE PHNIKVWCLG NAMDGPWQVG HKTMDEYGRI AEETARAMKM DATA SEQUENCE IDPSIELVAC GSSSKDMPTF PQWEATVLDY AYDYVDYISL HQYYGNKEND DATA SEQUENCE TADFLAKSDD LDDFIRSVIA TCDYIKAKKR SKKDIYLSFD EWNVWYHSNN DATA SEQUENCE EDANIMQNEP WRIAPPLLED IYTFEDALLV GLMLITLMKH ADRIKIACLA DATA SEQUENCE QLINVIAPIV TERNGGAAWR QTIFYPFMHA SKYGRGIVLQ PVINSPLHDT DATA SEQUENCE SKHEDVTDIE SVAIYNEEKE EVTIFAVNRN IHEDIVLVSD VRGMXXXRLL DATA SEQUENCE EHIVLEHQDL KIRNSVNGEE VYPKNSDKXX FDDGILTSML RRASWNVIRI DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.298 56.287 0.018 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 K N 1.470 121.879 120.400 0.015 0.000 2.292 3 K HA 0.846 5.165 4.320 -0.002 0.000 0.257 3 K C -1.179 175.428 176.600 0.012 0.000 0.940 3 K CA -0.217 56.077 56.287 0.010 0.000 0.811 3 K CB 1.854 nan 32.500 nan 0.000 1.120 3 K HN 0.308 nan 8.250 nan 0.000 0.428 4 A N 2.424 125.250 122.820 0.009 0.000 2.356 4 A HA 0.776 5.095 4.320 -0.002 0.000 0.310 4 A C -0.520 177.065 177.584 0.001 0.000 1.075 4 A CA -0.778 51.264 52.037 0.007 0.000 0.746 4 A CB 0.903 19.910 19.000 0.010 0.000 1.221 4 A HN 0.719 nan 8.150 nan 0.000 0.443 5 R N 1.217 121.717 120.500 -0.001 0.000 2.407 5 R HA 0.720 5.059 4.340 -0.002 0.000 0.303 5 R C -0.443 175.850 176.300 -0.011 0.000 0.981 5 R CA -0.245 55.853 56.100 -0.004 0.000 0.905 5 R CB 1.773 32.072 30.300 -0.002 0.000 1.099 5 R HN 0.857 nan 8.270 nan 0.000 0.459 6 M N 0.753 120.345 119.600 -0.013 0.000 2.413 6 M HA 0.314 4.792 4.480 -0.002 0.000 0.287 6 M C -1.662 174.626 176.300 -0.019 0.000 1.186 6 M CA -0.397 54.888 55.300 -0.024 0.000 0.927 6 M CB 2.842 35.425 32.600 -0.029 0.000 1.715 6 M HN 0.514 nan 8.290 nan 0.000 0.478 7 T N 3.196 117.733 114.554 -0.029 0.000 2.809 7 T HA 0.704 5.052 4.350 -0.002 0.000 0.284 7 T C -1.733 172.950 174.700 -0.029 0.000 0.992 7 T CA -0.425 61.664 62.100 -0.018 0.000 0.957 7 T CB 0.981 69.841 68.868 -0.013 0.000 0.942 7 T HN 0.528 nan 8.240 nan 0.000 0.439 8 V N 5.449 125.355 119.914 -0.012 0.000 2.378 8 V HA 0.531 4.649 4.120 -0.002 0.000 0.288 8 V C -0.532 175.560 176.094 -0.004 0.000 1.016 8 V CA -0.745 61.543 62.300 -0.019 0.000 0.840 8 V CB 1.531 33.338 31.823 -0.026 0.000 0.994 8 V HN 0.961 nan 8.190 nan 0.000 0.431 9 D N 2.933 123.345 120.400 0.020 0.000 2.620 9 D HA 0.428 5.067 4.640 -0.002 0.000 0.252 9 D C 0.799 177.117 176.300 0.029 0.000 1.207 9 D CA -0.679 53.351 54.000 0.049 0.000 0.884 9 D CB 1.901 42.806 40.800 0.174 0.000 1.262 9 D HN 0.451 nan 8.370 nan 0.000 0.552 10 K N 1.395 121.746 120.400 -0.082 0.000 2.283 10 K HA 0.019 4.338 4.320 -0.002 0.000 0.202 10 K C 0.547 177.124 176.600 -0.038 0.000 1.048 10 K CA 0.865 57.061 56.287 -0.152 0.000 0.948 10 K CB 0.044 32.299 32.500 -0.409 0.000 0.742 10 K HN 0.229 nan 8.250 nan 0.000 0.458 11 D N -0.369 120.012 120.400 -0.032 0.000 2.378 11 D HA -0.092 4.547 4.640 -0.002 0.000 0.227 11 D C -0.580 175.676 176.300 -0.074 0.000 1.012 11 D CA 0.656 54.620 54.000 -0.060 0.000 0.905 11 D CB -0.093 40.641 40.800 -0.111 0.000 0.895 11 D HN 0.201 nan 8.370 nan 0.000 0.532 12 Y N 1.081 121.368 120.300 -0.021 0.000 2.726 12 Y HA 0.276 4.824 4.550 -0.002 0.000 0.367 12 Y C -0.276 175.620 175.900 -0.006 0.000 1.038 12 Y CA -1.151 56.940 58.100 -0.015 0.000 1.174 12 Y CB -0.228 38.218 38.460 -0.024 0.000 1.265 12 Y HN -0.334 nan 8.280 nan 0.000 0.622 13 K N 1.442 121.960 120.400 0.196 0.000 2.185 13 K HA 0.348 4.667 4.320 -0.002 0.000 0.271 13 K C 0.598 177.271 176.600 0.122 0.000 1.013 13 K CA -0.101 56.265 56.287 0.131 0.000 0.943 13 K CB 1.566 34.122 32.500 0.093 0.000 0.998 13 K HN 0.412 nan 8.250 nan 0.000 0.468 14 I N 0.348 120.959 120.570 0.068 0.000 2.899 14 I HA 0.189 4.358 4.170 -0.002 0.000 0.257 14 I C 0.352 176.496 176.117 0.045 0.000 1.115 14 I CA 0.207 61.532 61.300 0.042 0.000 1.451 14 I CB 0.498 38.492 38.000 -0.010 0.000 1.251 14 I HN 0.695 nan 8.210 nan 0.000 0.456 15 A N 0.312 123.153 122.820 0.035 0.000 2.544 15 A HA 0.414 4.733 4.320 -0.002 0.000 0.291 15 A C -1.287 176.310 177.584 0.022 0.000 1.055 15 A CA -0.547 51.511 52.037 0.034 0.000 0.651 15 A CB 0.761 19.783 19.000 0.036 0.000 1.296 15 A HN 0.098 nan 8.150 nan 0.000 0.431 16 E N 0.498 120.707 120.200 0.015 0.000 2.316 16 E HA 0.478 4.827 4.350 -0.002 0.000 0.275 16 E C -0.704 175.890 176.600 -0.009 0.000 1.029 16 E CA -0.115 56.287 56.400 0.003 0.000 0.871 16 E CB 0.413 30.112 29.700 -0.001 0.000 1.022 16 E HN 0.434 nan 8.360 nan 0.000 0.418 17 I N 4.143 124.707 120.570 -0.008 0.000 2.533 17 I HA -0.006 4.162 4.170 -0.002 0.000 0.284 17 I C 0.296 176.398 176.117 -0.025 0.000 1.109 17 I CA 0.218 61.505 61.300 -0.021 0.000 1.412 17 I CB 0.577 38.584 38.000 0.011 0.000 1.396 17 I HN 0.585 nan 8.210 nan 0.000 0.543 18 D N 7.147 127.511 120.400 -0.059 0.000 2.295 18 D HA 0.025 4.663 4.640 -0.002 0.000 0.248 18 D C 1.063 177.323 176.300 -0.067 0.000 1.154 18 D CA -0.321 53.646 54.000 -0.054 0.000 0.857 18 D CB 1.158 41.916 40.800 -0.070 0.000 1.117 18 D HN 0.538 nan 8.370 nan 0.000 0.468 19 K N 3.359 123.765 120.400 0.009 0.000 2.360 19 K HA -0.144 4.174 4.320 -0.002 0.000 0.201 19 K C 1.199 177.829 176.600 0.051 0.000 1.046 19 K CA 0.836 57.181 56.287 0.096 0.000 0.940 19 K CB 0.080 32.654 32.500 0.122 0.000 0.748 19 K HN 0.273 nan 8.250 nan 0.000 0.465 20 R N 1.215 121.705 120.500 -0.015 0.000 2.339 20 R HA 0.030 4.368 4.340 -0.002 0.000 0.199 20 R C 2.153 178.418 176.300 -0.058 0.000 1.018 20 R CA 0.941 57.033 56.100 -0.014 0.000 1.036 20 R CB -0.472 29.809 30.300 -0.031 0.000 0.899 20 R HN 0.529 nan 8.270 nan 0.000 0.473 21 I N -3.147 117.296 120.570 -0.212 0.000 3.291 21 I HA -0.089 4.079 4.170 -0.002 0.000 0.279 21 I C 0.235 176.153 176.117 -0.332 0.000 1.294 21 I CA 0.910 62.027 61.300 -0.306 0.000 1.428 21 I CB 0.052 37.778 38.000 -0.456 0.000 1.070 21 I HN -0.064 nan 8.210 nan 0.000 0.478 22 Y N 2.445 122.780 120.300 0.059 0.000 2.746 22 Y HA 0.558 5.107 4.550 -0.002 0.000 0.312 22 Y C 1.435 177.536 175.900 0.335 0.000 1.117 22 Y CA -0.904 57.241 58.100 0.075 0.000 1.324 22 Y CB -0.457 37.956 38.460 -0.078 0.000 1.173 22 Y HN 0.109 nan 8.280 nan 0.000 0.529 23 G N -0.461 108.547 108.800 0.347 0.000 2.580 23 G HA2 0.436 4.395 3.960 -0.002 0.000 0.278 23 G HA3 0.436 4.395 3.960 -0.002 0.000 0.278 23 G C -0.177 174.885 174.900 0.271 0.000 1.212 23 G CA -0.102 45.155 45.100 0.262 0.000 0.939 23 G HN 0.247 nan 8.290 nan 0.000 0.513 24 S N -1.805 113.982 115.700 0.145 0.000 2.998 24 S HA 0.789 5.257 4.470 -0.002 0.000 0.323 24 S C -2.048 172.665 174.600 0.188 0.000 1.141 24 S CA -0.540 57.700 58.200 0.067 0.000 0.873 24 S CB 1.367 64.511 63.200 -0.094 0.000 1.315 24 S HN 0.969 nan 8.310 nan 0.000 0.637 25 F N 1.417 121.335 119.950 -0.053 0.000 2.623 25 F HA 0.641 5.167 4.527 -0.002 0.000 0.323 25 F C -2.022 173.747 175.800 -0.051 0.000 1.158 25 F CA -0.764 57.219 58.000 -0.028 0.000 1.030 25 F CB 0.867 39.829 39.000 -0.063 0.000 1.280 25 F HN 0.283 nan 8.300 nan 0.000 0.474 26 V N 5.869 125.694 119.914 -0.148 0.000 2.378 26 V HA 0.437 4.556 4.120 -0.002 0.000 0.288 26 V C -0.439 175.323 176.094 -0.554 0.000 1.016 26 V CA -0.634 61.425 62.300 -0.402 0.000 0.840 26 V CB 1.534 33.308 31.823 -0.082 0.000 0.994 26 V HN 0.795 nan 8.190 nan 0.000 0.431 27 E N 2.900 122.605 120.200 -0.825 0.000 2.202 27 E HA 0.356 4.705 4.350 -0.002 0.000 0.272 27 E C -0.390 175.840 176.600 -0.617 0.000 0.951 27 E CA -0.825 55.210 56.400 -0.607 0.000 0.813 27 E CB 1.008 30.374 29.700 -0.557 0.000 1.151 27 E HN 0.731 nan 8.360 nan 0.000 0.398 28 H N 4.337 122.901 119.070 -0.844 0.000 3.392 28 H HA 0.139 4.694 4.556 -0.002 0.000 0.253 28 H C -0.559 174.352 175.328 -0.695 0.000 1.682 28 H CA 0.314 55.812 56.048 -0.918 0.000 1.535 28 H CB -0.258 28.559 29.762 -1.575 0.000 1.823 28 H HN 0.253 nan 8.280 nan 0.000 0.576 29 L N 1.318 122.239 121.223 -0.503 0.000 2.464 29 L HA 0.382 4.720 4.340 -0.002 0.000 0.266 29 L C 0.767 177.357 176.870 -0.466 0.000 0.965 29 L CA -0.170 54.327 54.840 -0.571 0.000 0.833 29 L CB 1.515 43.062 42.059 -0.855 0.000 1.296 29 L HN 0.717 nan 8.230 nan 0.000 0.405 30 G N 4.272 112.859 108.800 -0.355 0.000 2.672 30 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.324 30 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.324 30 G C 0.469 175.257 174.900 -0.187 0.000 1.286 30 G CA 0.658 45.604 45.100 -0.256 0.000 1.004 30 G HN 0.738 nan 8.290 nan 0.000 0.548 31 R N 1.209 121.584 120.500 -0.209 0.000 2.586 31 R HA 0.498 4.836 4.340 -0.002 0.000 0.306 31 R C 2.300 178.458 176.300 -0.237 0.000 1.079 31 R CA 0.610 56.612 56.100 -0.164 0.000 1.083 31 R CB 0.136 30.358 30.300 -0.130 0.000 1.306 31 R HN 0.548 nan 8.270 nan 0.000 0.567 32 A N 0.467 123.091 122.820 -0.328 0.000 1.898 32 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 32 A C 1.911 179.235 177.584 -0.434 0.000 1.181 32 A CA 1.317 53.116 52.037 -0.397 0.000 0.620 32 A CB 0.056 18.763 19.000 -0.487 0.000 0.819 32 A HN 0.118 nan 8.150 nan 0.000 0.442 33 V N -2.028 117.583 119.914 -0.504 0.000 2.502 33 V HA 0.067 4.185 4.120 -0.002 0.000 0.234 33 V C 0.590 176.410 176.094 -0.457 0.000 1.072 33 V CA 0.271 62.182 62.300 -0.648 0.000 1.094 33 V CB -0.900 30.271 31.823 -1.087 0.000 0.761 33 V HN 0.482 nan 8.190 nan 0.000 0.489 34 Y N 1.208 121.445 120.300 -0.104 0.000 2.335 34 Y HA 0.378 4.926 4.550 -0.002 0.000 0.331 34 Y C 0.852 176.719 175.900 -0.054 0.000 1.094 34 Y CA -0.193 57.909 58.100 0.002 0.000 1.253 34 Y CB -0.097 38.377 38.460 0.024 0.000 1.203 34 Y HN 0.353 nan 8.280 nan 0.000 0.508 35 D N 0.492 120.945 120.400 0.089 0.000 2.837 35 D HA -0.169 4.470 4.640 -0.002 0.000 0.230 35 D C 0.441 176.709 176.300 -0.053 0.000 1.152 35 D CA 1.403 55.406 54.000 0.004 0.000 0.736 35 D CB -0.901 39.903 40.800 0.006 0.000 1.084 35 D HN 0.895 nan 8.370 nan 0.000 0.429 36 G N -0.945 107.805 108.800 -0.083 0.000 3.193 36 G HA2 0.337 4.295 3.960 -0.002 0.000 0.186 36 G HA3 0.337 4.295 3.960 -0.002 0.000 0.186 36 G C 1.010 175.835 174.900 -0.125 0.000 1.536 36 G CA 0.035 45.052 45.100 -0.138 0.000 0.943 36 G HN 0.433 nan 8.290 nan 0.000 0.781 37 L N -1.356 119.739 121.223 -0.214 0.000 2.217 37 L HA 0.413 4.752 4.340 -0.002 0.000 0.211 37 L C 0.857 177.708 176.870 -0.030 0.000 1.107 37 L CA 0.872 55.580 54.840 -0.220 0.000 0.783 37 L CB -0.496 41.113 42.059 -0.749 0.000 0.919 37 L HN 0.217 nan 8.230 nan 0.000 0.442 38 Y N 1.764 121.959 120.300 -0.175 0.000 2.388 38 Y HA 0.570 5.119 4.550 -0.002 0.000 0.328 38 Y C -0.914 174.974 175.900 -0.020 0.000 0.963 38 Y CA -0.873 57.204 58.100 -0.038 0.000 1.240 38 Y CB 0.764 39.157 38.460 -0.112 0.000 1.118 38 Y HN 0.232 nan 8.280 nan 0.000 0.484 39 Q N 8.214 127.785 119.800 -0.382 0.000 2.891 39 Q HA 0.229 4.568 4.340 -0.002 0.000 0.242 39 Q C -2.354 173.413 176.000 -0.389 0.000 0.959 39 Q CA -1.939 53.669 55.803 -0.326 0.000 0.707 39 Q CB 1.773 30.430 28.738 -0.134 0.000 1.283 39 Q HN 0.484 nan 8.270 nan 0.000 0.480 40 P HA -0.236 nan 4.420 nan 0.000 0.212 40 P C 1.252 178.433 177.300 -0.197 0.000 1.174 40 P CA 1.744 64.610 63.100 -0.389 0.000 0.934 40 P CB 0.130 31.655 31.700 -0.293 0.000 0.791 41 G N -1.554 107.163 108.800 -0.138 0.000 2.776 41 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.209 41 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.209 41 G C 0.697 175.555 174.900 -0.069 0.000 1.145 41 G CA -0.068 44.983 45.100 -0.083 0.000 0.791 41 G HN 0.252 nan 8.290 nan 0.000 0.530 42 N N 0.708 119.359 118.700 -0.082 0.000 2.525 42 N HA 0.030 4.769 4.740 -0.002 0.000 0.271 42 N C 1.881 177.367 175.510 -0.041 0.000 1.194 42 N CA 0.496 53.512 53.050 -0.057 0.000 0.964 42 N CB 1.364 39.816 38.487 -0.058 0.000 1.126 42 N HN 0.096 nan 8.380 nan 0.000 0.452 43 S N 3.154 118.838 115.700 -0.027 0.000 2.399 43 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 43 S C 1.223 175.816 174.600 -0.012 0.000 1.022 43 S CA 1.096 59.285 58.200 -0.018 0.000 0.983 43 S CB -0.037 63.155 63.200 -0.014 0.000 0.803 43 S HN 0.576 nan 8.310 nan 0.000 0.480 44 K N 1.567 121.962 120.400 -0.009 0.000 2.487 44 K HA 0.297 4.616 4.320 -0.002 0.000 0.192 44 K C 0.137 176.744 176.600 0.013 0.000 1.027 44 K CA 0.025 56.314 56.287 0.003 0.000 1.054 44 K CB 0.190 32.694 32.500 0.006 0.000 0.824 44 K HN 0.212 nan 8.250 nan 0.000 0.510 45 S N 1.807 117.506 115.700 -0.002 0.000 2.585 45 S HA 0.092 4.561 4.470 -0.002 0.000 0.277 45 S C -0.248 174.356 174.600 0.006 0.000 1.241 45 S CA -1.086 57.117 58.200 0.005 0.000 1.041 45 S CB 0.987 64.156 63.200 -0.052 0.000 0.987 45 S HN 0.305 nan 8.310 nan 0.000 0.512 46 D N 1.247 121.669 120.400 0.036 0.000 2.380 46 D HA 0.087 4.725 4.640 -0.002 0.000 0.254 46 D C 0.577 176.861 176.300 -0.028 0.000 1.288 46 D CA -0.405 53.610 54.000 0.025 0.000 1.008 46 D CB 0.216 41.064 40.800 0.081 0.000 1.099 46 D HN 0.450 nan 8.370 nan 0.000 0.537 47 E N -1.157 119.030 120.200 -0.021 0.000 2.418 47 E HA -0.036 4.313 4.350 -0.002 0.000 0.197 47 E C 0.604 177.152 176.600 -0.086 0.000 1.026 47 E CA 0.717 57.093 56.400 -0.040 0.000 0.862 47 E CB -0.139 29.554 29.700 -0.012 0.000 0.799 47 E HN 0.353 nan 8.360 nan 0.000 0.518 48 D N -0.573 119.732 120.400 -0.157 0.000 2.349 48 D HA 0.093 4.731 4.640 -0.002 0.000 0.215 48 D C 1.190 177.177 176.300 -0.522 0.000 1.016 48 D CA 0.859 54.652 54.000 -0.345 0.000 0.870 48 D CB 0.656 41.168 40.800 -0.480 0.000 0.917 48 D HN 0.307 nan 8.370 nan 0.000 0.524 49 G N 0.512 109.083 108.800 -0.381 0.000 2.157 49 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.239 49 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.239 49 G C -0.024 174.706 174.900 -0.283 0.000 0.982 49 G CA -0.478 44.383 45.100 -0.398 0.000 0.650 49 G HN 0.147 nan 8.290 nan 0.000 0.527 50 F N 1.990 121.993 119.950 0.087 0.000 2.410 50 F HA 0.577 5.102 4.527 -0.003 0.000 0.348 50 F C 1.237 177.087 175.800 0.083 0.000 1.106 50 F CA -1.444 56.643 58.000 0.145 0.000 1.163 50 F CB 0.656 39.846 39.000 0.316 0.000 1.129 50 F HN -0.128 nan 8.300 nan 0.000 0.516 51 R N 3.512 124.167 120.500 0.259 0.000 2.404 51 R HA 0.026 4.365 4.340 -0.002 0.000 0.315 51 R C 1.025 177.419 176.300 0.157 0.000 1.032 51 R CA 0.100 56.286 56.100 0.143 0.000 0.992 51 R CB 0.304 30.656 30.300 0.085 0.000 0.959 51 R HN 0.756 nan 8.270 nan 0.000 0.428 52 K N 1.484 121.945 120.400 0.102 0.000 2.148 52 K HA -0.145 4.173 4.320 -0.002 0.000 0.204 52 K C 1.287 177.911 176.600 0.040 0.000 1.050 52 K CA 1.655 57.984 56.287 0.071 0.000 0.942 52 K CB 0.154 32.683 32.500 0.048 0.000 0.724 52 K HN 0.575 nan 8.250 nan 0.000 0.446 53 D N 0.705 121.126 120.400 0.035 0.000 2.144 53 D HA -0.133 4.505 4.640 -0.002 0.000 0.200 53 D C 1.839 178.149 176.300 0.017 0.000 0.978 53 D CA 0.895 54.905 54.000 0.017 0.000 0.833 53 D CB -0.612 40.196 40.800 0.013 0.000 0.961 53 D HN -0.040 nan 8.370 nan 0.000 0.470 54 V N 1.116 121.055 119.914 0.042 0.000 2.295 54 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 54 V C 2.758 178.883 176.094 0.052 0.000 1.049 54 V CA 1.246 63.581 62.300 0.060 0.000 1.024 54 V CB -0.476 31.413 31.823 0.110 0.000 0.648 54 V HN 0.171 nan 8.190 nan 0.000 0.447 55 I N -0.180 120.412 120.570 0.037 0.000 2.208 55 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 55 I C 2.624 178.672 176.117 -0.116 0.000 1.097 55 I CA 1.387 62.619 61.300 -0.113 0.000 1.363 55 I CB -0.411 37.512 38.000 -0.129 0.000 1.051 55 I HN 0.325 nan 8.210 nan 0.000 0.413 56 E N 0.639 120.809 120.200 -0.051 0.000 2.106 56 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 56 E C 2.320 178.914 176.600 -0.011 0.000 0.984 56 E CA 1.124 57.502 56.400 -0.036 0.000 0.806 56 E CB -0.304 29.387 29.700 -0.016 0.000 0.750 56 E HN 0.516 nan 8.360 nan 0.000 0.458 57 L N 0.219 121.446 121.223 0.008 0.000 2.156 57 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 57 L C 2.420 179.343 176.870 0.088 0.000 1.095 57 L CA 0.452 55.341 54.840 0.082 0.000 0.770 57 L CB -0.254 41.838 42.059 0.055 0.000 0.914 57 L HN -0.025 nan 8.230 nan 0.000 0.439 58 V N -0.273 119.622 119.914 -0.031 0.000 2.323 58 V HA -0.242 3.876 4.120 -0.002 0.000 0.244 58 V C 2.429 178.438 176.094 -0.143 0.000 1.041 58 V CA 1.567 63.792 62.300 -0.124 0.000 1.025 58 V CB -0.482 31.213 31.823 -0.214 0.000 0.656 58 V HN 0.379 nan 8.190 nan 0.000 0.451 59 K N -0.189 120.128 120.400 -0.139 0.000 2.152 59 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 59 K C 2.212 178.777 176.600 -0.058 0.000 1.048 59 K CA 1.678 57.896 56.287 -0.115 0.000 0.933 59 K CB -0.129 32.303 32.500 -0.113 0.000 0.721 59 K HN 0.540 nan 8.250 nan 0.000 0.447 60 E N 0.938 121.137 120.200 -0.002 0.000 2.072 60 E HA -0.144 4.204 4.350 -0.002 0.000 0.191 60 E C 1.982 178.587 176.600 0.008 0.000 0.985 60 E CA 0.691 57.132 56.400 0.068 0.000 0.801 60 E CB 0.074 29.900 29.700 0.210 0.000 0.750 60 E HN 0.218 nan 8.360 nan 0.000 0.452 61 L N 0.765 121.922 121.223 -0.111 0.000 2.131 61 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 61 L C 0.737 177.555 176.870 -0.086 0.000 1.092 61 L CA 0.488 55.163 54.840 -0.275 0.000 0.759 61 L CB -0.321 41.443 42.059 -0.493 0.000 0.903 61 L HN 0.329 nan 8.230 nan 0.000 0.435 62 N N 0.576 119.230 118.700 -0.076 0.000 2.522 62 N HA -0.168 4.571 4.740 -0.002 0.000 0.281 62 N C -1.226 174.300 175.510 0.027 0.000 1.267 62 N CA 0.157 53.180 53.050 -0.046 0.000 0.675 62 N CB -0.631 37.818 38.487 -0.063 0.000 0.890 62 N HN -0.037 nan 8.380 nan 0.000 0.542 63 V N 5.412 125.325 119.914 -0.001 0.000 2.350 63 V HA 0.299 4.417 4.120 -0.002 0.000 0.285 63 V C -1.313 174.794 176.094 0.021 0.000 1.014 63 V CA -1.119 61.218 62.300 0.061 0.000 0.831 63 V CB 1.724 33.545 31.823 -0.003 0.000 1.000 63 V HN 0.351 nan 8.190 nan 0.000 0.433 64 P HA 0.141 nan 4.420 nan 0.000 0.222 64 P C 0.195 177.506 177.300 0.019 0.000 1.153 64 P CA 0.826 63.946 63.100 0.032 0.000 0.798 64 P CB 0.735 32.472 31.700 0.063 0.000 0.796 65 I N -0.920 119.677 120.570 0.046 0.000 2.656 65 I HA 0.379 4.547 4.170 -0.002 0.000 0.292 65 I C -1.573 174.591 176.117 0.079 0.000 1.144 65 I CA -1.285 60.042 61.300 0.044 0.000 1.038 65 I CB 2.151 40.173 38.000 0.036 0.000 1.244 65 I HN -0.367 nan 8.210 nan 0.000 0.420 66 I N 6.838 127.470 120.570 0.104 0.000 2.447 66 I HA 0.452 4.620 4.170 -0.002 0.000 0.287 66 I C -0.126 176.139 176.117 0.248 0.000 1.023 66 I CA -0.690 60.728 61.300 0.197 0.000 1.083 66 I CB 1.793 39.953 38.000 0.266 0.000 1.245 66 I HN 0.525 nan 8.210 nan 0.000 0.434 67 R N 5.226 125.882 120.500 0.260 0.000 2.491 67 R HA 0.345 4.684 4.340 -0.002 0.000 0.283 67 R C -1.773 174.789 176.300 0.437 0.000 1.072 67 R CA 0.107 56.353 56.100 0.243 0.000 1.048 67 R CB 0.728 31.055 30.300 0.045 0.000 0.983 67 R HN 0.615 nan 8.270 nan 0.000 0.450 68 Y N 5.099 125.459 120.300 0.099 0.000 2.565 68 Y HA 0.260 4.809 4.550 -0.002 0.000 0.330 68 Y C -2.429 173.451 175.900 -0.034 0.000 1.150 68 Y CA -1.792 56.270 58.100 -0.064 0.000 1.055 68 Y CB 2.355 40.581 38.460 -0.390 0.000 1.337 68 Y HN 0.512 nan 8.280 nan 0.000 0.457 69 P HA 0.397 nan 4.420 nan 0.000 0.263 69 P C -0.237 176.975 177.300 -0.148 0.000 1.448 69 P CA 0.597 63.100 63.100 -0.995 0.000 0.983 69 P CB 0.842 31.720 31.700 -1.370 0.000 1.481 70 G N -1.905 107.004 108.800 0.181 0.000 2.356 70 G HA2 0.516 4.475 3.960 -0.002 0.000 0.294 70 G HA3 0.516 4.475 3.960 -0.002 0.000 0.294 70 G C -0.682 174.359 174.900 0.235 0.000 1.423 70 G CA 0.056 45.404 45.100 0.413 0.000 0.806 70 G HN 0.275 nan 8.290 nan 0.000 0.527 71 G N -0.884 108.059 108.800 0.239 0.000 2.712 71 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.683 71 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.683 71 G C 0.652 175.804 174.900 0.420 0.000 1.320 71 G CA 0.367 45.768 45.100 0.501 0.000 0.847 71 G HN 1.148 nan 8.290 nan 0.000 0.553 72 N N -0.792 118.210 118.700 0.504 0.000 2.334 72 N HA -0.096 4.643 4.740 -0.002 0.000 0.187 72 N C 1.809 177.464 175.510 0.241 0.000 1.016 72 N CA 1.986 55.223 53.050 0.312 0.000 0.879 72 N CB -0.085 38.454 38.487 0.087 0.000 0.965 72 N HN 0.561 nan 8.380 nan 0.000 0.438 73 F N -0.734 119.329 119.950 0.190 0.000 2.694 73 F HA 0.257 4.783 4.527 -0.002 0.000 0.292 73 F C 1.651 177.506 175.800 0.091 0.000 1.121 73 F CA -0.162 57.936 58.000 0.164 0.000 1.352 73 F CB -0.172 38.965 39.000 0.228 0.000 1.107 73 F HN -0.245 nan 8.300 nan 0.000 0.597 74 V N 0.142 120.126 119.914 0.117 0.000 2.759 74 V HA -0.169 3.950 4.120 -0.002 0.000 0.256 74 V C 2.038 178.114 176.094 -0.031 0.000 1.080 74 V CA 2.296 64.599 62.300 0.005 0.000 1.101 74 V CB -0.543 31.347 31.823 0.112 0.000 0.698 74 V HN 0.469 nan 8.190 nan 0.000 0.477 75 S N 0.567 116.259 115.700 -0.013 0.000 2.507 75 S HA -0.073 4.396 4.470 -0.002 0.000 0.235 75 S C 1.384 175.934 174.600 -0.083 0.000 0.988 75 S CA 1.319 59.503 58.200 -0.026 0.000 0.944 75 S CB -0.298 62.906 63.200 0.006 0.000 0.762 75 S HN 0.711 nan 8.310 nan 0.000 0.526 76 N N -0.094 118.531 118.700 -0.124 0.000 2.466 76 N HA 0.140 4.879 4.740 -0.002 0.000 0.272 76 N C -1.175 174.242 175.510 -0.155 0.000 1.455 76 N CA -0.383 52.593 53.050 -0.123 0.000 0.875 76 N CB 0.222 38.713 38.487 0.006 0.000 1.372 76 N HN 0.233 nan 8.380 nan 0.000 0.492 77 Y N 0.515 120.546 120.300 -0.449 0.000 2.334 77 Y HA 0.528 5.077 4.550 -0.002 0.000 0.328 77 Y C -1.255 174.409 175.900 -0.395 0.000 1.130 77 Y CA -1.037 56.808 58.100 -0.426 0.000 1.163 77 Y CB 0.398 38.493 38.460 -0.608 0.000 1.207 77 Y HN -0.067 nan 8.280 nan 0.000 0.471 78 F N 7.107 126.626 119.950 -0.718 0.000 2.366 78 F HA 0.167 4.693 4.527 -0.002 0.000 0.366 78 F C 0.606 175.805 175.800 -1.001 0.000 1.096 78 F CA -1.203 56.401 58.000 -0.661 0.000 1.060 78 F CB 0.422 39.176 39.000 -0.410 0.000 1.282 78 F HN 0.798 nan 8.300 nan 0.000 0.450 79 W N 1.910 122.734 121.300 -0.793 0.000 2.341 79 W HA -0.181 4.477 4.660 -0.002 0.000 0.283 79 W C 0.611 176.984 176.519 -0.244 0.000 1.215 79 W CA 1.430 58.430 57.345 -0.576 0.000 1.211 79 W CB -0.675 28.667 29.460 -0.197 0.000 1.131 79 W HN 0.444 nan 8.180 nan 0.000 0.552 80 E N 1.145 120.746 120.200 -0.998 0.000 2.160 80 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 80 E C 1.561 177.981 176.600 -0.300 0.000 0.991 80 E CA 1.957 57.889 56.400 -0.780 0.000 0.810 80 E CB -0.515 28.707 29.700 -0.796 0.000 0.742 80 E HN 0.161 nan 8.360 nan 0.000 0.466 81 D N -0.526 119.731 120.400 -0.238 0.000 2.310 81 D HA -0.064 4.575 4.640 -0.002 0.000 0.212 81 D C 1.539 177.860 176.300 0.034 0.000 0.965 81 D CA 1.204 55.151 54.000 -0.087 0.000 0.879 81 D CB -0.166 40.602 40.800 -0.052 0.000 0.921 81 D HN 0.308 nan 8.370 nan 0.000 0.510 82 G N 0.192 109.049 108.800 0.095 0.000 3.277 82 G HA2 0.299 4.258 3.960 -0.002 0.000 0.243 82 G HA3 0.299 4.258 3.960 -0.002 0.000 0.243 82 G C 0.527 175.531 174.900 0.173 0.000 1.107 82 G CA 0.037 45.263 45.100 0.211 0.000 0.771 82 G HN 0.208 nan 8.290 nan 0.000 0.544 83 V N -3.537 116.427 119.914 0.083 0.000 3.113 83 V HA 0.996 5.115 4.120 -0.002 0.000 0.316 83 V C 0.645 176.608 176.094 -0.218 0.000 1.125 83 V CA -0.354 61.964 62.300 0.029 0.000 1.026 83 V CB 1.054 32.976 31.823 0.166 0.000 1.080 83 V HN 1.336 nan 8.190 nan 0.000 0.444 84 G N 1.532 109.969 108.800 -0.605 0.000 2.725 84 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.220 84 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.220 84 G C -2.915 171.886 174.900 -0.165 0.000 1.357 84 G CA -0.392 44.304 45.100 -0.672 0.000 0.866 84 G HN 0.992 nan 8.290 nan 0.000 0.548 85 P HA 0.197 nan 4.420 nan 0.000 0.260 85 P C 1.205 178.514 177.300 0.014 0.000 1.172 85 P CA 0.394 63.503 63.100 0.015 0.000 0.760 85 P CB 1.124 32.845 31.700 0.034 0.000 0.773 86 V N 3.917 123.852 119.914 0.035 0.000 2.469 86 V HA -0.286 3.832 4.120 -0.002 0.000 0.251 86 V C 1.498 177.616 176.094 0.040 0.000 1.064 86 V CA 2.177 64.506 62.300 0.048 0.000 1.066 86 V CB -0.777 31.088 31.823 0.069 0.000 0.667 86 V HN 0.503 nan 8.190 nan 0.000 0.461 87 E N 0.119 120.339 120.200 0.033 0.000 2.204 87 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 87 E C 1.556 178.165 176.600 0.015 0.000 0.989 87 E CA 1.419 57.834 56.400 0.025 0.000 0.824 87 E CB -0.290 29.424 29.700 0.023 0.000 0.756 87 E HN 0.634 nan 8.360 nan 0.000 0.477 88 D N 0.179 120.586 120.400 0.012 0.000 2.339 88 D HA 0.035 4.674 4.640 -0.002 0.000 0.217 88 D C -0.024 176.272 176.300 -0.007 0.000 1.050 88 D CA 0.097 54.098 54.000 0.001 0.000 0.856 88 D CB 0.143 40.944 40.800 0.002 0.000 0.922 88 D HN 0.058 nan 8.370 nan 0.000 0.518 89 R N 2.187 122.689 120.500 0.004 0.000 2.347 89 R HA 0.236 4.574 4.340 -0.002 0.000 0.304 89 R C -2.139 174.165 176.300 0.007 0.000 1.072 89 R CA -1.052 55.053 56.100 0.009 0.000 0.980 89 R CB 0.433 30.757 30.300 0.040 0.000 0.986 89 R HN 0.045 nan 8.270 nan 0.000 0.448 90 P HA 0.202 nan 4.420 nan 0.000 0.281 90 P C -0.867 176.438 177.300 0.008 0.000 1.249 90 P CA -0.641 62.449 63.100 -0.017 0.000 0.810 90 P CB 0.931 32.599 31.700 -0.053 0.000 1.008 91 R N 1.783 122.283 120.500 0.000 0.000 2.340 91 R HA 0.397 4.736 4.340 -0.002 0.000 0.300 91 R C 0.437 176.743 176.300 0.009 0.000 1.069 91 R CA -0.341 55.769 56.100 0.017 0.000 0.984 91 R CB 0.555 30.856 30.300 0.001 0.000 1.003 91 R HN 0.352 nan 8.270 nan 0.000 0.459 92 R N 2.533 123.068 120.500 0.058 0.000 2.803 92 R HA 0.382 4.721 4.340 -0.002 0.000 0.276 92 R C -0.533 175.823 176.300 0.093 0.000 0.978 92 R CA -1.035 55.096 56.100 0.052 0.000 0.939 92 R CB 1.138 31.495 30.300 0.095 0.000 1.179 92 R HN 0.486 nan 8.270 nan 0.000 0.472 93 L N 1.823 123.066 121.223 0.033 0.000 2.361 93 L HA 0.122 4.461 4.340 -0.002 0.000 0.278 93 L C 0.349 177.385 176.870 0.276 0.000 1.113 93 L CA -0.320 54.574 54.840 0.089 0.000 0.849 93 L CB 0.205 42.150 42.059 -0.191 0.000 1.155 93 L HN 0.450 nan 8.230 nan 0.000 0.452 94 D N 3.745 124.412 120.400 0.445 0.000 2.411 94 D HA 0.199 4.838 4.640 -0.002 0.000 0.225 94 D C 0.962 177.509 176.300 0.411 0.000 1.156 94 D CA -0.283 53.971 54.000 0.424 0.000 0.874 94 D CB 0.928 42.053 40.800 0.542 0.000 1.034 94 D HN 0.379 nan 8.370 nan 0.000 0.502 95 L N 3.049 124.445 121.223 0.289 0.000 2.217 95 L HA -0.007 4.332 4.340 -0.002 0.000 0.211 95 L C 2.324 179.224 176.870 0.049 0.000 1.107 95 L CA 0.769 55.745 54.840 0.227 0.000 0.783 95 L CB -0.579 41.582 42.059 0.170 0.000 0.919 95 L HN 0.447 nan 8.230 nan 0.000 0.442 96 A N 0.097 122.898 122.820 -0.031 0.000 1.883 96 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 96 A C 1.415 178.621 177.584 -0.629 0.000 1.186 96 A CA 1.611 53.418 52.037 -0.383 0.000 0.624 96 A CB -0.642 18.090 19.000 -0.447 0.000 0.822 96 A HN 0.633 nan 8.150 nan 0.000 0.444 97 W N -2.087 119.280 121.300 0.112 0.000 2.599 97 W HA 0.508 5.167 4.660 -0.002 0.000 0.396 97 W C 0.326 176.807 176.519 -0.064 0.000 0.944 97 W CA -0.645 56.718 57.345 0.031 0.000 2.042 97 W CB 0.493 29.978 29.460 0.042 0.000 1.184 97 W HN 0.044 nan 8.180 nan 0.000 0.604 98 K N 0.985 121.365 120.400 -0.033 0.000 3.156 98 K HA -0.206 4.113 4.320 -0.002 0.000 0.266 98 K C -0.592 175.809 176.600 -0.332 0.000 0.966 98 K CA 0.746 56.734 56.287 -0.499 0.000 0.719 98 K CB -1.747 30.401 32.500 -0.587 0.000 1.333 98 K HN 0.095 nan 8.250 nan 0.000 0.468 99 S N -0.309 115.474 115.700 0.139 0.000 2.634 99 S HA 0.635 5.104 4.470 -0.002 0.000 0.296 99 S C -0.254 174.629 174.600 0.472 0.000 1.104 99 S CA -1.084 57.282 58.200 0.278 0.000 0.920 99 S CB 1.722 65.055 63.200 0.223 0.000 1.111 99 S HN 0.137 nan 8.310 nan 0.000 0.493 100 I N 2.419 123.194 120.570 0.342 0.000 2.315 100 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 100 I C 0.188 176.413 176.117 0.180 0.000 1.006 100 I CA -0.320 61.131 61.300 0.252 0.000 1.265 100 I CB 0.900 38.995 38.000 0.159 0.000 1.387 100 I HN 0.656 nan 8.210 nan 0.000 0.475 101 E N 10.395 130.728 120.200 0.223 0.000 2.089 101 E HA 0.300 4.649 4.350 -0.002 0.000 0.284 101 E C -1.906 174.774 176.600 0.134 0.000 1.023 101 E CA -2.035 54.506 56.400 0.236 0.000 0.819 101 E CB 1.170 31.124 29.700 0.424 0.000 1.076 101 E HN 0.255 nan 8.360 nan 0.000 0.396 102 P HA -0.024 nan 4.420 nan 0.000 0.236 102 P C -0.558 176.792 177.300 0.083 0.000 1.177 102 P CA 0.272 63.350 63.100 -0.036 0.000 0.773 102 P CB 0.197 31.759 31.700 -0.231 0.000 0.878 103 N N -0.338 118.496 118.700 0.222 0.000 2.708 103 N HA -0.189 4.549 4.740 -0.002 0.000 0.251 103 N C 0.997 176.666 175.510 0.264 0.000 1.123 103 N CA 0.818 54.044 53.050 0.293 0.000 0.739 103 N CB -1.673 36.947 38.487 0.222 0.000 1.113 103 N HN 0.442 nan 8.380 nan 0.000 0.561 104 Q N -0.346 119.633 119.800 0.297 0.000 2.119 104 Q HA -0.001 4.337 4.340 -0.002 0.000 0.201 104 Q C 0.548 176.606 176.000 0.097 0.000 0.972 104 Q CA 1.007 56.946 55.803 0.228 0.000 0.847 104 Q CB 0.343 29.276 28.738 0.325 0.000 0.903 104 Q HN 0.187 nan 8.270 nan 0.000 0.433 105 V N 0.095 120.078 119.914 0.115 0.000 2.427 105 V HA 0.628 4.747 4.120 -0.002 0.000 0.286 105 V C 0.046 176.299 176.094 0.265 0.000 1.034 105 V CA -0.387 61.893 62.300 -0.034 0.000 0.893 105 V CB 1.474 33.073 31.823 -0.373 0.000 0.982 105 V HN 0.248 nan 8.190 nan 0.000 0.452 106 G N 3.569 112.529 108.800 0.267 0.000 2.552 106 G HA2 0.490 4.449 3.960 -0.002 0.000 0.288 106 G HA3 0.490 4.449 3.960 -0.002 0.000 0.288 106 G C -0.004 175.115 174.900 0.365 0.000 1.358 106 G CA 0.275 45.601 45.100 0.376 0.000 1.305 106 G HN 1.046 nan 8.290 nan 0.000 0.602 107 I N 1.033 121.869 120.570 0.443 0.000 4.653 107 I HA -0.476 3.693 4.170 -0.002 0.000 0.052 107 I C 1.534 177.769 176.117 0.196 0.000 0.622 107 I CA 2.841 64.347 61.300 0.343 0.000 0.752 107 I CB -0.782 37.431 38.000 0.354 0.000 0.697 107 I HN 0.512 nan 8.210 nan 0.000 0.161 108 N N 0.932 119.811 118.700 0.299 0.000 2.104 108 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 108 N C 1.519 177.183 175.510 0.258 0.000 1.024 108 N CA 2.405 55.652 53.050 0.329 0.000 0.853 108 N CB -0.436 38.295 38.487 0.407 0.000 1.008 108 N HN 0.656 nan 8.380 nan 0.000 0.424 109 E N -0.156 120.194 120.200 0.249 0.000 2.046 109 E HA -0.008 4.340 4.350 -0.002 0.000 0.190 109 E C 1.607 178.368 176.600 0.268 0.000 0.982 109 E CA 0.394 56.965 56.400 0.285 0.000 0.800 109 E CB -0.346 29.466 29.700 0.186 0.000 0.756 109 E HN 0.268 nan 8.360 nan 0.000 0.449 110 F N 0.890 120.807 119.950 -0.055 0.000 2.216 110 F HA -0.125 4.400 4.527 -0.002 0.000 0.300 110 F C 2.015 177.703 175.800 -0.186 0.000 1.085 110 F CA 1.132 58.965 58.000 -0.278 0.000 1.326 110 F CB -0.238 38.293 39.000 -0.783 0.000 1.027 110 F HN 0.025 nan 8.300 nan 0.000 0.497 111 A N 0.854 123.637 122.820 -0.062 0.000 1.902 111 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 111 A C 2.145 179.682 177.584 -0.078 0.000 1.181 111 A CA 1.977 53.934 52.037 -0.134 0.000 0.623 111 A CB -0.729 18.106 19.000 -0.275 0.000 0.818 111 A HN 0.554 nan 8.150 nan 0.000 0.443 112 K N -2.381 118.041 120.400 0.037 0.000 2.366 112 K HA -0.109 4.210 4.320 -0.002 0.000 0.198 112 K C 1.746 178.300 176.600 -0.076 0.000 1.044 112 K CA 0.971 57.299 56.287 0.069 0.000 0.973 112 K CB -0.325 32.309 32.500 0.223 0.000 0.767 112 K HN 0.558 nan 8.250 nan 0.000 0.475 113 W N 1.487 122.461 121.300 -0.543 0.000 2.409 113 W HA -0.084 4.574 4.660 -0.003 0.000 0.299 113 W C 1.567 177.666 176.519 -0.701 0.000 1.203 113 W CA 0.823 57.576 57.345 -0.987 0.000 1.298 113 W CB -0.296 28.296 29.460 -1.446 0.000 1.127 113 W HN 0.105 nan 8.180 nan 0.000 0.528 114 C N 0.982 119.923 119.300 -0.597 0.000 2.435 114 C HA -0.131 4.328 4.460 -0.002 0.000 0.279 114 C C 2.710 177.447 174.990 -0.422 0.000 1.321 114 C CA 0.918 59.590 59.018 -0.578 0.000 1.752 114 C CB -0.999 26.491 27.740 -0.416 0.000 1.959 114 C HN 0.221 nan 8.230 nan 0.000 0.500 115 K N 1.241 121.465 120.400 -0.292 0.000 2.063 115 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 115 K C 1.910 178.365 176.600 -0.241 0.000 1.048 115 K CA 1.391 57.563 56.287 -0.192 0.000 0.928 115 K CB -0.326 32.120 32.500 -0.089 0.000 0.713 115 K HN 0.566 nan 8.250 nan 0.000 0.442 116 K N 0.777 120.978 120.400 -0.333 0.000 2.288 116 K HA -0.056 4.263 4.320 -0.002 0.000 0.201 116 K C 1.720 178.061 176.600 -0.431 0.000 1.048 116 K CA 0.988 57.077 56.287 -0.331 0.000 0.956 116 K CB 0.135 32.447 32.500 -0.313 0.000 0.746 116 K HN 0.076 nan 8.250 nan 0.000 0.461 117 V N -1.793 117.749 119.914 -0.621 0.000 3.542 117 V HA 0.154 4.272 4.120 -0.002 0.000 0.296 117 V C -0.347 175.522 176.094 -0.375 0.000 1.364 117 V CA -0.492 61.458 62.300 -0.585 0.000 1.118 117 V CB -0.664 30.600 31.823 -0.932 0.000 0.972 117 V HN 0.266 nan 8.190 nan 0.000 0.430 118 N N 0.887 119.411 118.700 -0.293 0.000 2.740 118 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 118 N C 0.083 175.493 175.510 -0.167 0.000 1.062 118 N CA 1.237 54.174 53.050 -0.187 0.000 0.704 118 N CB -1.311 37.094 38.487 -0.137 0.000 0.968 118 N HN 1.088 nan 8.380 nan 0.000 0.547 119 A N -0.171 122.525 122.820 -0.208 0.000 2.413 119 A HA 0.681 5.000 4.320 -0.002 0.000 0.307 119 A C -0.052 177.462 177.584 -0.116 0.000 1.087 119 A CA -0.657 51.288 52.037 -0.153 0.000 0.750 119 A CB 1.861 20.746 19.000 -0.191 0.000 1.296 119 A HN 0.158 nan 8.150 nan 0.000 0.423 120 E N 0.750 120.916 120.200 -0.057 0.000 2.214 120 E HA 0.443 4.792 4.350 -0.002 0.000 0.274 120 E C -0.901 175.693 176.600 -0.010 0.000 0.977 120 E CA -0.549 55.833 56.400 -0.031 0.000 0.827 120 E CB 1.921 31.617 29.700 -0.006 0.000 1.130 120 E HN 0.566 nan 8.360 nan 0.000 0.394 121 I N 2.390 122.952 120.570 -0.012 0.000 2.474 121 I HA 0.103 4.271 4.170 -0.002 0.000 0.287 121 I C 0.230 176.317 176.117 -0.050 0.000 1.048 121 I CA 0.055 61.366 61.300 0.019 0.000 1.383 121 I CB 0.575 38.579 38.000 0.007 0.000 1.412 121 I HN 0.368 nan 8.210 nan 0.000 0.531 122 M N 7.937 127.532 119.600 -0.010 0.000 2.055 122 M HA 0.354 4.833 4.480 -0.002 0.000 0.346 122 M C -0.796 175.438 176.300 -0.110 0.000 1.074 122 M CA -0.757 54.494 55.300 -0.082 0.000 1.009 122 M CB 0.848 33.438 32.600 -0.016 0.000 1.423 122 M HN 0.521 nan 8.290 nan 0.000 0.410 123 M N 4.946 124.325 119.600 -0.368 0.000 2.146 123 M HA 0.565 5.043 4.480 -0.002 0.000 0.357 123 M C -0.778 175.464 176.300 -0.097 0.000 1.261 123 M CA 0.099 55.188 55.300 -0.350 0.000 1.106 123 M CB 1.044 33.093 32.600 -0.920 0.000 1.612 123 M HN 0.686 nan 8.290 nan 0.000 0.470 124 A N 5.171 128.005 122.820 0.024 0.000 2.301 124 A HA 0.684 5.003 4.320 -0.002 0.000 0.312 124 A C -0.672 177.015 177.584 0.172 0.000 1.182 124 A CA -0.684 51.423 52.037 0.116 0.000 0.826 124 A CB 0.393 19.442 19.000 0.081 0.000 1.134 124 A HN 1.014 nan 8.150 nan 0.000 0.501 125 V N 0.858 120.904 119.914 0.220 0.000 2.713 125 V HA 0.496 4.615 4.120 -0.002 0.000 0.307 125 V C 0.225 176.397 176.094 0.130 0.000 1.052 125 V CA -1.224 61.192 62.300 0.194 0.000 0.967 125 V CB 1.561 33.499 31.823 0.191 0.000 1.019 125 V HN 0.819 nan 8.190 nan 0.000 0.459 126 N N 2.933 121.684 118.700 0.084 0.000 2.406 126 N HA 0.222 4.961 4.740 -0.002 0.000 0.265 126 N C -0.055 175.457 175.510 0.004 0.000 1.203 126 N CA 0.068 53.121 53.050 0.004 0.000 0.945 126 N CB 0.280 38.690 38.487 -0.128 0.000 1.165 126 N HN 0.853 nan 8.380 nan 0.000 0.485 127 L N 2.444 123.693 121.223 0.042 0.000 3.014 127 L HA 0.320 4.659 4.340 -0.002 0.000 0.263 127 L C 1.695 178.592 176.870 0.045 0.000 1.207 127 L CA -0.267 54.609 54.840 0.061 0.000 1.017 127 L CB 0.513 42.663 42.059 0.152 0.000 1.360 127 L HN 0.563 nan 8.230 nan 0.000 0.560 128 G N 0.406 109.207 108.800 0.002 0.000 2.508 128 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.212 128 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.212 128 G C 1.402 176.289 174.900 -0.021 0.000 1.206 128 G CA 1.243 46.339 45.100 -0.007 0.000 0.822 128 G HN 0.330 nan 8.290 nan 0.000 0.550 129 T N -1.860 112.655 114.554 -0.065 0.000 3.054 129 T HA 0.442 4.790 4.350 -0.002 0.000 0.255 129 T C 0.974 175.628 174.700 -0.076 0.000 1.035 129 T CA -0.335 61.734 62.100 -0.052 0.000 0.941 129 T CB 0.424 69.276 68.868 -0.026 0.000 1.026 129 T HN 0.153 nan 8.240 nan 0.000 0.533 130 R N -0.495 119.937 120.500 -0.114 0.000 2.930 130 R HA 0.775 5.114 4.340 -0.002 0.000 0.257 130 R C 0.137 176.413 176.300 -0.040 0.000 1.107 130 R CA -0.918 55.127 56.100 -0.092 0.000 0.999 130 R CB 1.783 31.979 30.300 -0.173 0.000 1.209 130 R HN 0.236 nan 8.270 nan 0.000 0.486 131 G N -0.315 108.470 108.800 -0.025 0.000 3.195 131 G HA2 0.299 4.258 3.960 -0.002 0.000 0.217 131 G HA3 0.299 4.258 3.960 -0.002 0.000 0.217 131 G C 0.721 175.604 174.900 -0.028 0.000 1.166 131 G CA -0.639 44.447 45.100 -0.023 0.000 0.812 131 G HN 0.441 nan 8.290 nan 0.000 0.617 132 I N 1.213 121.757 120.570 -0.043 0.000 2.099 132 I HA -0.191 3.977 4.170 -0.002 0.000 0.239 132 I C 3.140 179.223 176.117 -0.058 0.000 1.066 132 I CA 2.239 63.502 61.300 -0.061 0.000 1.324 132 I CB -0.390 37.566 38.000 -0.074 0.000 1.037 132 I HN 0.463 nan 8.210 nan 0.000 0.401 133 S N 0.274 115.952 115.700 -0.038 0.000 2.399 133 S HA -0.189 4.279 4.470 -0.002 0.000 0.231 133 S C 1.593 176.175 174.600 -0.030 0.000 1.022 133 S CA 1.368 59.550 58.200 -0.031 0.000 0.983 133 S CB -0.548 62.650 63.200 -0.003 0.000 0.803 133 S HN 0.415 nan 8.310 nan 0.000 0.480 134 D N 2.267 122.671 120.400 0.007 0.000 2.149 134 D HA 0.075 4.714 4.640 -0.002 0.000 0.201 134 D C 2.278 178.597 176.300 0.031 0.000 0.972 134 D CA 1.285 55.333 54.000 0.080 0.000 0.835 134 D CB -0.468 40.393 40.800 0.102 0.000 0.966 134 D HN 0.593 nan 8.370 nan 0.000 0.476 135 A N 0.689 123.486 122.820 -0.039 0.000 1.930 135 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 135 A C 2.534 179.989 177.584 -0.215 0.000 1.175 135 A CA 0.925 52.898 52.037 -0.107 0.000 0.627 135 A CB -0.848 18.103 19.000 -0.082 0.000 0.815 135 A HN 0.297 nan 8.150 nan 0.000 0.443 136 C N -0.185 119.009 119.300 -0.178 0.000 2.429 136 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 136 C C 2.672 177.520 174.990 -0.237 0.000 1.262 136 C CA 1.135 60.034 59.018 -0.198 0.000 1.733 136 C CB -1.421 26.239 27.740 -0.133 0.000 2.010 136 C HN 0.651 nan 8.230 nan 0.000 0.483 137 N N 1.105 119.638 118.700 -0.278 0.000 2.069 137 N HA -0.111 4.627 4.740 -0.002 0.000 0.191 137 N C 1.469 176.694 175.510 -0.474 0.000 1.031 137 N CA 1.026 53.759 53.050 -0.528 0.000 0.852 137 N CB -0.728 37.396 38.487 -0.605 0.000 1.018 137 N HN 0.357 nan 8.380 nan 0.000 0.423 138 L N 0.656 121.519 121.223 -0.600 0.000 2.093 138 L HA 0.019 4.357 4.340 -0.002 0.000 0.208 138 L C 1.970 178.673 176.870 -0.279 0.000 1.085 138 L CA 1.111 55.414 54.840 -0.894 0.000 0.755 138 L CB -0.815 40.670 42.059 -0.955 0.000 0.904 138 L HN 0.113 nan 8.230 nan 0.000 0.435 139 L N -0.286 120.729 121.223 -0.346 0.000 2.046 139 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 139 L C 2.472 179.302 176.870 -0.067 0.000 1.077 139 L CA 2.044 56.653 54.840 -0.386 0.000 0.747 139 L CB -0.824 40.837 42.059 -0.663 0.000 0.896 139 L HN 0.521 nan 8.230 nan 0.000 0.432 140 E N -1.584 118.583 120.200 -0.055 0.000 2.051 140 E HA -0.320 4.028 4.350 -0.002 0.000 0.192 140 E C 2.252 178.964 176.600 0.187 0.000 0.991 140 E CA 1.558 58.001 56.400 0.072 0.000 0.799 140 E CB -0.447 29.280 29.700 0.046 0.000 0.748 140 E HN 0.616 nan 8.360 nan 0.000 0.449 141 Y N 0.637 120.975 120.300 0.062 0.000 2.114 141 Y HA -0.320 4.229 4.550 -0.002 0.000 0.282 141 Y C 2.320 178.323 175.900 0.172 0.000 1.165 141 Y CA 2.046 60.232 58.100 0.143 0.000 1.148 141 Y CB -0.407 38.071 38.460 0.029 0.000 0.972 141 Y HN 0.213 nan 8.280 nan 0.000 0.504 142 C N -0.274 119.281 119.300 0.426 0.000 2.492 142 C HA 0.001 4.459 4.460 -0.002 0.000 0.279 142 C C 2.096 177.270 174.990 0.306 0.000 1.335 142 C CA 1.165 60.471 59.018 0.480 0.000 1.734 142 C CB -0.952 27.163 27.740 0.626 0.000 2.027 142 C HN 0.589 nan 8.230 nan 0.000 0.496 143 N N -1.546 117.311 118.700 0.261 0.000 2.407 143 N HA 0.042 4.780 4.740 -0.002 0.000 0.182 143 N C 0.485 176.069 175.510 0.124 0.000 1.079 143 N CA 0.195 53.364 53.050 0.198 0.000 0.882 143 N CB -0.304 38.311 38.487 0.213 0.000 1.106 143 N HN 0.532 nan 8.380 nan 0.000 0.461 144 H N 1.668 120.768 119.070 0.050 0.000 2.722 144 H HA 0.092 4.646 4.556 -0.002 0.000 0.328 144 H C -1.553 173.777 175.328 0.005 0.000 1.067 144 H CA -1.219 54.845 56.048 0.027 0.000 1.447 144 H CB 1.661 31.441 29.762 0.030 0.000 1.469 144 H HN -0.019 nan 8.280 nan 0.000 0.544 145 P HA -0.027 nan 4.420 nan 0.000 0.215 145 P C 0.116 177.412 177.300 -0.006 0.000 1.157 145 P CA 1.391 64.422 63.100 -0.115 0.000 0.868 145 P CB 0.395 31.989 31.700 -0.177 0.000 0.788 146 G N -5.091 103.771 108.800 0.104 0.000 2.313 146 G HA2 0.410 4.369 3.960 -0.002 0.000 0.296 146 G HA3 0.410 4.369 3.960 -0.002 0.000 0.296 146 G C -0.104 174.897 174.900 0.168 0.000 1.356 146 G CA 0.249 45.419 45.100 0.118 0.000 0.833 146 G HN 0.352 nan 8.290 nan 0.000 0.552 147 G N -1.573 107.279 108.800 0.086 0.000 2.132 147 G HA2 0.276 4.234 3.960 -0.002 0.000 0.234 147 G HA3 0.276 4.234 3.960 -0.002 0.000 0.234 147 G C 0.481 175.404 174.900 0.038 0.000 0.989 147 G CA 1.336 46.474 45.100 0.064 0.000 0.676 147 G HN 2.445 nan 8.290 nan 0.000 0.522 148 S N -1.928 113.781 115.700 0.015 0.000 2.651 148 S HA 0.727 5.195 4.470 -0.002 0.000 0.279 148 S C 0.920 175.504 174.600 -0.027 0.000 1.148 148 S CA 0.232 58.412 58.200 -0.034 0.000 0.837 148 S CB 1.958 65.079 63.200 -0.132 0.000 1.138 148 S HN 0.364 nan 8.310 nan 0.000 0.478 149 K N -0.126 120.248 120.400 -0.043 0.000 2.015 149 K HA -0.199 4.119 4.320 -0.002 0.000 0.216 149 K C 1.253 177.746 176.600 -0.178 0.000 1.052 149 K CA 2.201 58.399 56.287 -0.148 0.000 0.937 149 K CB -0.486 31.870 32.500 -0.240 0.000 0.719 149 K HN 0.733 nan 8.250 nan 0.000 0.446 150 Y N 0.274 120.626 120.300 0.088 0.000 2.448 150 Y HA -0.046 4.503 4.550 -0.002 0.000 0.289 150 Y C 2.688 178.627 175.900 0.064 0.000 1.114 150 Y CA 0.954 59.171 58.100 0.196 0.000 1.235 150 Y CB 0.126 38.768 38.460 0.304 0.000 1.045 150 Y HN 0.264 nan 8.280 nan 0.000 0.554 151 S N -0.566 115.209 115.700 0.126 0.000 2.371 151 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 151 S C 1.469 176.027 174.600 -0.071 0.000 1.029 151 S CA 1.394 59.607 58.200 0.022 0.000 0.978 151 S CB -0.405 62.881 63.200 0.142 0.000 0.833 151 S HN 0.275 nan 8.310 nan 0.000 0.466 152 D N 1.210 121.583 120.400 -0.046 0.000 2.178 152 D HA 0.014 4.652 4.640 -0.002 0.000 0.201 152 D C 1.795 178.009 176.300 -0.144 0.000 0.980 152 D CA 0.845 54.800 54.000 -0.076 0.000 0.842 152 D CB -0.365 40.403 40.800 -0.054 0.000 0.948 152 D HN 0.404 nan 8.370 nan 0.000 0.472 153 M N -0.006 119.497 119.600 -0.162 0.000 2.117 153 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 153 M C 2.210 178.197 176.300 -0.521 0.000 1.065 153 M CA 1.245 56.382 55.300 -0.272 0.000 1.114 153 M CB 0.181 32.786 32.600 0.007 0.000 1.361 153 M HN -0.140 nan 8.290 nan 0.000 0.408 154 R N 0.505 120.673 120.500 -0.554 0.000 2.081 154 R HA -0.141 4.197 4.340 -0.002 0.000 0.235 154 R C 1.898 178.069 176.300 -0.215 0.000 1.131 154 R CA 1.700 57.444 56.100 -0.594 0.000 0.960 154 R CB -0.461 29.313 30.300 -0.876 0.000 0.856 154 R HN 0.422 nan 8.270 nan 0.000 0.436 155 I N 0.952 121.410 120.570 -0.186 0.000 2.208 155 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 155 I C 2.596 178.686 176.117 -0.045 0.000 1.097 155 I CA 1.457 62.705 61.300 -0.087 0.000 1.363 155 I CB -0.267 37.691 38.000 -0.070 0.000 1.051 155 I HN 0.200 nan 8.210 nan 0.000 0.413 156 K N 0.452 120.796 120.400 -0.092 0.000 2.147 156 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 156 K C 1.837 178.493 176.600 0.094 0.000 1.049 156 K CA 1.461 57.727 56.287 -0.036 0.000 0.936 156 K CB -0.144 32.303 32.500 -0.090 0.000 0.722 156 K HN 0.493 nan 8.250 nan 0.000 0.446 157 H N -1.947 117.186 119.070 0.105 0.000 2.556 157 H HA 0.084 4.638 4.556 -0.002 0.000 0.268 157 H C 0.861 176.272 175.328 0.138 0.000 0.996 157 H CA 0.128 56.271 56.048 0.157 0.000 1.157 157 H CB 0.568 30.494 29.762 0.273 0.000 1.355 157 H HN 0.547 nan 8.280 nan 0.000 0.597 158 G N 0.413 109.329 108.800 0.193 0.000 2.184 158 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.206 158 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.206 158 G C -0.095 174.874 174.900 0.115 0.000 0.995 158 G CA 0.019 45.203 45.100 0.141 0.000 0.651 158 G HN 0.173 nan 8.290 nan 0.000 0.511 159 V N 2.340 122.312 119.914 0.098 0.000 2.275 159 V HA 0.417 4.535 4.120 -0.002 0.000 0.272 159 V C 1.399 177.470 176.094 -0.038 0.000 1.028 159 V CA -0.336 61.987 62.300 0.039 0.000 0.810 159 V CB 1.345 33.192 31.823 0.040 0.000 1.043 159 V HN 0.201 nan 8.190 nan 0.000 0.453 160 K N 2.130 122.518 120.400 -0.021 0.000 2.001 160 K HA 0.010 4.329 4.320 -0.002 0.000 0.208 160 K C 0.773 177.339 176.600 -0.057 0.000 1.048 160 K CA 1.049 57.317 56.287 -0.032 0.000 0.932 160 K CB 0.394 32.889 32.500 -0.009 0.000 0.715 160 K HN 0.565 nan 8.250 nan 0.000 0.437 161 E N 2.101 122.267 120.200 -0.057 0.000 2.313 161 E HA 0.172 4.521 4.350 -0.002 0.000 0.276 161 E C -2.250 174.272 176.600 -0.130 0.000 1.031 161 E CA -2.425 53.937 56.400 -0.064 0.000 0.857 161 E CB 0.790 30.472 29.700 -0.029 0.000 1.040 161 E HN 0.222 nan 8.360 nan 0.000 0.408 162 P HA 0.022 nan 4.420 nan 0.000 0.269 162 P C 0.546 177.801 177.300 -0.075 0.000 1.209 162 P CA -0.024 63.006 63.100 -0.116 0.000 0.776 162 P CB 0.669 32.357 31.700 -0.020 0.000 0.876 163 H N 1.007 120.145 119.070 0.115 0.000 2.457 163 H HA -0.070 4.485 4.556 -0.002 0.000 0.294 163 H C 0.352 175.744 175.328 0.107 0.000 1.064 163 H CA 0.792 56.909 56.048 0.114 0.000 1.330 163 H CB -0.481 29.369 29.762 0.147 0.000 1.395 163 H HN 0.465 nan 8.280 nan 0.000 0.541 164 N N 0.382 119.222 118.700 0.232 0.000 2.696 164 N HA -0.179 4.559 4.740 -0.002 0.000 0.256 164 N C -0.714 174.923 175.510 0.212 0.000 1.031 164 N CA 0.345 53.515 53.050 0.200 0.000 0.730 164 N CB -1.816 36.747 38.487 0.126 0.000 0.894 164 N HN 0.361 nan 8.380 nan 0.000 0.544 165 I N 0.691 121.424 120.570 0.271 0.000 2.517 165 I HA -0.072 4.097 4.170 -0.002 0.000 0.285 165 I C 1.620 177.913 176.117 0.294 0.000 1.106 165 I CA 0.243 61.627 61.300 0.139 0.000 1.402 165 I CB 0.658 38.546 38.000 -0.186 0.000 1.399 165 I HN 0.112 nan 8.210 nan 0.000 0.535 166 K N 4.228 124.728 120.400 0.168 0.000 2.166 166 K HA 0.151 4.469 4.320 -0.002 0.000 0.201 166 K C -0.116 176.659 176.600 0.292 0.000 1.052 166 K CA 0.659 57.084 56.287 0.230 0.000 0.969 166 K CB 0.374 32.962 32.500 0.148 0.000 0.761 166 K HN 0.378 nan 8.250 nan 0.000 0.459 167 V N 1.187 121.194 119.914 0.156 0.000 2.417 167 V HA 0.297 4.415 4.120 -0.002 0.000 0.291 167 V C -1.325 174.811 176.094 0.069 0.000 1.024 167 V CA -0.845 61.573 62.300 0.196 0.000 0.861 167 V CB 0.943 32.829 31.823 0.105 0.000 0.985 167 V HN 0.158 nan 8.190 nan 0.000 0.436 168 W N 2.591 123.964 121.300 0.123 0.000 2.702 168 W HA 0.620 5.279 4.660 -0.002 0.000 0.331 168 W C -0.526 176.063 176.519 0.116 0.000 1.049 168 W CA -0.565 56.844 57.345 0.106 0.000 1.230 168 W CB 1.685 31.197 29.460 0.087 0.000 1.408 168 W HN 0.444 nan 8.180 nan 0.000 0.492 169 C N 3.714 123.189 119.300 0.292 0.000 2.285 169 C HA 0.400 4.859 4.460 -0.002 0.000 0.335 169 C C 0.705 175.850 174.990 0.258 0.000 1.267 169 C CA -0.799 58.359 59.018 0.233 0.000 1.762 169 C CB -0.693 27.133 27.740 0.143 0.000 2.365 169 C HN 0.462 nan 8.230 nan 0.000 0.527 170 L N 5.045 126.427 121.223 0.265 0.000 2.382 170 L HA 0.397 4.735 4.340 -0.002 0.000 0.259 170 L C 1.217 178.280 176.870 0.322 0.000 1.291 170 L CA 0.702 55.701 54.840 0.265 0.000 1.176 170 L CB -1.319 40.878 42.059 0.231 0.000 1.373 170 L HN 1.142 nan 8.230 nan 0.000 0.426 171 G N 1.953 110.891 108.800 0.230 0.000 2.741 171 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.222 171 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.222 171 G C -0.795 174.183 174.900 0.129 0.000 1.364 171 G CA -0.460 44.745 45.100 0.175 0.000 0.866 171 G HN 0.590 nan 8.290 nan 0.000 0.555 172 N N -0.503 118.245 118.700 0.080 0.000 2.362 172 N HA 0.712 5.450 4.740 -0.002 0.000 0.299 172 N C 0.510 176.013 175.510 -0.012 0.000 1.170 172 N CA 0.554 53.654 53.050 0.083 0.000 0.825 172 N CB 1.516 40.084 38.487 0.135 0.000 1.299 172 N HN 1.698 nan 8.380 nan 0.000 0.502 173 A N 1.896 124.712 122.820 -0.006 0.000 2.583 173 A HA 0.000 4.319 4.320 -0.002 0.000 0.249 173 A C 0.484 177.948 177.584 -0.200 0.000 1.035 173 A CA 0.861 52.786 52.037 -0.186 0.000 0.777 173 A CB -0.533 18.361 19.000 -0.177 0.000 0.942 173 A HN 0.825 nan 8.150 nan 0.000 0.516 174 M N 1.881 121.291 119.600 -0.316 0.000 2.596 174 M HA 0.073 4.551 4.480 -0.002 0.000 0.364 174 M C 0.461 176.636 176.300 -0.209 0.000 1.158 174 M CA 0.026 55.201 55.300 -0.207 0.000 0.940 174 M CB 0.489 33.021 32.600 -0.113 0.000 1.388 174 M HN 0.887 nan 8.290 nan 0.000 0.522 175 D N -0.697 119.416 120.400 -0.478 0.000 2.349 175 D HA 0.042 4.681 4.640 -0.002 0.000 0.215 175 D C 0.837 176.981 176.300 -0.261 0.000 1.016 175 D CA 0.210 53.998 54.000 -0.354 0.000 0.870 175 D CB -0.140 40.195 40.800 -0.776 0.000 0.917 175 D HN 0.210 nan 8.370 nan 0.000 0.524 176 G N 1.593 109.991 108.800 -0.670 0.000 2.390 176 G HA2 0.353 4.312 3.960 -0.002 0.000 0.270 176 G HA3 0.353 4.312 3.960 -0.002 0.000 0.270 176 G C -1.585 172.610 174.900 -1.174 0.000 1.211 176 G CA -1.187 42.985 45.100 -1.545 0.000 0.842 176 G HN -0.079 nan 8.290 nan 0.000 0.519 177 P HA -0.023 nan 4.420 nan 0.000 0.242 177 P C 0.687 177.831 177.300 -0.259 0.000 1.197 177 P CA 0.474 63.262 63.100 -0.520 0.000 0.765 177 P CB 0.021 31.561 31.700 -0.267 0.000 0.936 178 W N -1.125 120.113 121.300 -0.102 0.000 3.211 178 W HA 0.373 5.032 4.660 -0.002 0.000 0.292 178 W C 0.552 177.016 176.519 -0.092 0.000 1.268 178 W CA -0.420 56.869 57.345 -0.094 0.000 1.702 178 W CB -0.731 28.672 29.460 -0.096 0.000 1.092 178 W HN -0.178 nan 8.180 nan 0.000 0.643 179 Q N 1.823 121.420 119.800 -0.340 0.000 2.271 179 Q HA 0.317 4.655 4.340 -0.002 0.000 0.258 179 Q C -0.233 175.723 176.000 -0.073 0.000 0.936 179 Q CA -0.743 54.970 55.803 -0.149 0.000 0.909 179 Q CB 2.768 31.378 28.738 -0.213 0.000 1.253 179 Q HN 0.004 nan 8.270 nan 0.000 0.440 180 V N 3.720 123.622 119.914 -0.019 0.000 2.585 180 V HA 0.306 4.425 4.120 -0.002 0.000 0.296 180 V C 0.789 176.888 176.094 0.007 0.000 1.035 180 V CA 1.762 64.065 62.300 0.005 0.000 1.084 180 V CB 0.294 32.129 31.823 0.019 0.000 0.953 180 V HN 1.070 nan 8.190 nan 0.000 0.483 181 G N 4.051 112.865 108.800 0.024 0.000 2.182 181 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 181 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 181 G C 0.264 175.179 174.900 0.025 0.000 1.042 181 G CA 0.445 45.558 45.100 0.022 0.000 0.775 181 G HN 1.658 nan 8.290 nan 0.000 0.501 182 H N 0.924 119.958 119.070 -0.059 0.000 3.034 182 H HA 0.338 4.892 4.556 -0.002 0.000 0.324 182 H C -0.108 175.220 175.328 -0.001 0.000 1.015 182 H CA 0.570 56.572 56.048 -0.076 0.000 1.429 182 H CB 0.540 30.224 29.762 -0.130 0.000 1.429 182 H HN 0.196 nan 8.280 nan 0.000 0.585 183 K N 3.767 123.851 120.400 -0.527 0.000 2.267 183 K HA 0.195 4.513 4.320 -0.002 0.000 0.246 183 K C 0.184 176.560 176.600 -0.373 0.000 0.954 183 K CA -0.826 55.263 56.287 -0.330 0.000 0.824 183 K CB 1.953 34.445 32.500 -0.014 0.000 1.167 183 K HN 0.774 nan 8.250 nan 0.000 0.431 184 T N -1.879 112.564 114.554 -0.186 0.000 2.849 184 T HA 0.147 4.496 4.350 -0.002 0.000 0.284 184 T C 1.793 176.426 174.700 -0.112 0.000 1.004 184 T CA -0.622 61.456 62.100 -0.036 0.000 1.021 184 T CB 0.416 69.275 68.868 -0.015 0.000 1.013 184 T HN 0.696 nan 8.240 nan 0.000 0.527 185 M N 0.097 119.608 119.600 -0.149 0.000 2.202 185 M HA -0.093 4.386 4.480 -0.002 0.000 0.262 185 M C 1.100 177.200 176.300 -0.333 0.000 1.063 185 M CA 1.795 56.762 55.300 -0.555 0.000 1.097 185 M CB -0.750 31.685 32.600 -0.276 0.000 1.382 185 M HN 0.505 nan 8.290 nan 0.000 0.413 186 D N 1.027 121.345 120.400 -0.137 0.000 2.149 186 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 186 D C 1.914 178.040 176.300 -0.290 0.000 0.972 186 D CA 1.303 55.241 54.000 -0.103 0.000 0.835 186 D CB -0.150 40.657 40.800 0.012 0.000 0.966 186 D HN 0.604 nan 8.370 nan 0.000 0.476 187 E N -0.059 120.023 120.200 -0.197 0.000 2.051 187 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 187 E C 2.004 178.489 176.600 -0.193 0.000 0.991 187 E CA 0.783 57.075 56.400 -0.179 0.000 0.799 187 E CB -0.142 29.495 29.700 -0.104 0.000 0.748 187 E HN 0.280 nan 8.360 nan 0.000 0.449 188 Y N 0.973 121.095 120.300 -0.295 0.000 2.200 188 Y HA -0.086 4.462 4.550 -0.002 0.000 0.290 188 Y C 2.192 177.915 175.900 -0.295 0.000 1.137 188 Y CA 1.634 59.582 58.100 -0.255 0.000 1.163 188 Y CB -0.724 37.600 38.460 -0.226 0.000 0.988 188 Y HN -0.001 nan 8.280 nan 0.000 0.518 189 G N 0.882 109.369 108.800 -0.523 0.000 2.476 189 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 189 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 189 G C 1.839 176.329 174.900 -0.683 0.000 1.164 189 G CA 1.003 45.788 45.100 -0.525 0.000 0.768 189 G HN 0.251 nan 8.290 nan 0.000 0.560 190 R N -0.293 119.707 120.500 -0.833 0.000 2.066 190 R HA 0.055 4.393 4.340 -0.002 0.000 0.232 190 R C 2.515 178.582 176.300 -0.388 0.000 1.131 190 R CA 0.857 56.576 56.100 -0.634 0.000 0.955 190 R CB -0.955 29.016 30.300 -0.549 0.000 0.851 190 R HN 0.465 nan 8.270 nan 0.000 0.432 191 I N 1.058 121.417 120.570 -0.352 0.000 2.315 191 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 191 I C 2.108 178.056 176.117 -0.283 0.000 1.117 191 I CA 1.165 62.315 61.300 -0.250 0.000 1.404 191 I CB -0.267 37.647 38.000 -0.144 0.000 1.071 191 I HN 0.106 nan 8.210 nan 0.000 0.419 192 A N -0.288 122.245 122.820 -0.479 0.000 1.898 192 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 192 A C 2.370 179.807 177.584 -0.244 0.000 1.181 192 A CA 1.853 53.627 52.037 -0.440 0.000 0.620 192 A CB -0.836 17.684 19.000 -0.799 0.000 0.819 192 A HN 0.571 nan 8.150 nan 0.000 0.442 193 E N -0.446 119.614 120.200 -0.233 0.000 2.058 193 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 193 E C 1.811 178.278 176.600 -0.222 0.000 0.997 193 E CA 1.472 57.790 56.400 -0.136 0.000 0.801 193 E CB -0.080 29.576 29.700 -0.074 0.000 0.746 193 E HN 0.533 nan 8.360 nan 0.000 0.450 194 E N -0.112 119.956 120.200 -0.220 0.000 2.107 194 E HA -0.090 4.258 4.350 -0.002 0.000 0.191 194 E C 2.197 178.679 176.600 -0.195 0.000 0.982 194 E CA 1.258 57.528 56.400 -0.218 0.000 0.809 194 E CB -0.494 29.101 29.700 -0.175 0.000 0.756 194 E HN 0.279 nan 8.360 nan 0.000 0.459 195 T N 1.502 115.959 114.554 -0.162 0.000 2.708 195 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 195 T C 1.974 176.595 174.700 -0.132 0.000 1.037 195 T CA 1.594 63.617 62.100 -0.129 0.000 1.146 195 T CB -0.242 68.572 68.868 -0.089 0.000 0.865 195 T HN 0.270 nan 8.240 nan 0.000 0.435 196 A N 1.708 124.456 122.820 -0.120 0.000 1.902 196 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 196 A C 2.317 179.824 177.584 -0.129 0.000 1.181 196 A CA 1.726 53.718 52.037 -0.075 0.000 0.623 196 A CB -0.622 18.383 19.000 0.008 0.000 0.818 196 A HN 0.388 nan 8.150 nan 0.000 0.443 197 R N -0.460 119.852 120.500 -0.314 0.000 2.083 197 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 197 R C 2.298 178.461 176.300 -0.229 0.000 1.137 197 R CA 1.551 57.369 56.100 -0.471 0.000 0.951 197 R CB -0.380 29.496 30.300 -0.706 0.000 0.851 197 R HN 0.466 nan 8.270 nan 0.000 0.434 198 A N 0.544 123.249 122.820 -0.191 0.000 1.929 198 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 198 A C 2.197 179.706 177.584 -0.126 0.000 1.176 198 A CA 1.207 53.161 52.037 -0.139 0.000 0.628 198 A CB -0.334 18.588 19.000 -0.129 0.000 0.816 198 A HN 0.318 nan 8.150 nan 0.000 0.444 199 M N -0.648 118.864 119.600 -0.147 0.000 2.117 199 M HA -0.129 4.349 4.480 -0.002 0.000 0.262 199 M C 1.892 178.112 176.300 -0.133 0.000 1.065 199 M CA 1.495 56.685 55.300 -0.183 0.000 1.114 199 M CB -0.262 32.192 32.600 -0.243 0.000 1.361 199 M HN 0.255 nan 8.290 nan 0.000 0.408 200 K N -0.173 120.182 120.400 -0.074 0.000 2.504 200 K HA 0.008 4.326 4.320 -0.002 0.000 0.195 200 K C 1.667 178.263 176.600 -0.007 0.000 1.036 200 K CA 0.703 56.979 56.287 -0.018 0.000 0.984 200 K CB 0.017 32.545 32.500 0.048 0.000 0.788 200 K HN 0.426 nan 8.250 nan 0.000 0.488 201 M N -0.128 119.455 119.600 -0.029 0.000 2.388 201 M HA -0.020 4.459 4.480 -0.002 0.000 0.265 201 M C 1.824 178.118 176.300 -0.011 0.000 1.088 201 M CA 1.150 56.440 55.300 -0.016 0.000 1.134 201 M CB 0.053 32.634 32.600 -0.030 0.000 1.384 201 M HN 0.096 nan 8.290 nan 0.000 0.447 202 I N -0.750 119.801 120.570 -0.031 0.000 2.339 202 I HA -0.094 4.075 4.170 -0.002 0.000 0.245 202 I C 0.435 176.565 176.117 0.021 0.000 1.096 202 I CA 0.816 62.111 61.300 -0.008 0.000 1.408 202 I CB 0.201 38.169 38.000 -0.054 0.000 1.092 202 I HN 0.103 nan 8.210 nan 0.000 0.423 203 D N -0.114 120.277 120.400 -0.015 0.000 2.386 203 D HA 0.203 4.842 4.640 -0.002 0.000 0.247 203 D C -2.126 174.180 176.300 0.009 0.000 1.336 203 D CA -1.868 52.137 54.000 0.007 0.000 0.976 203 D CB 1.711 42.514 40.800 0.006 0.000 1.257 203 D HN -0.146 nan 8.370 nan 0.000 0.570 204 P HA -0.043 nan 4.420 nan 0.000 0.233 204 P C 1.184 178.510 177.300 0.044 0.000 1.167 204 P CA 0.583 63.703 63.100 0.033 0.000 0.770 204 P CB 0.271 31.990 31.700 0.032 0.000 0.837 205 S N -0.554 115.178 115.700 0.053 0.000 2.496 205 S HA -0.006 4.463 4.470 -0.002 0.000 0.224 205 S C 1.032 175.693 174.600 0.100 0.000 0.996 205 S CA -0.348 57.893 58.200 0.069 0.000 0.927 205 S CB -1.360 61.881 63.200 0.068 0.000 0.774 205 S HN 0.211 nan 8.310 nan 0.000 0.524 206 I N -0.431 120.206 120.570 0.112 0.000 2.882 206 I HA 0.468 4.636 4.170 -0.002 0.000 0.286 206 I C -0.198 176.024 176.117 0.175 0.000 1.139 206 I CA -0.618 60.790 61.300 0.181 0.000 1.379 206 I CB 0.497 38.600 38.000 0.172 0.000 1.410 206 I HN 0.015 nan 8.210 nan 0.000 0.594 207 E N 4.361 124.714 120.200 0.256 0.000 2.212 207 E HA 0.651 4.999 4.350 -0.002 0.000 0.268 207 E C -1.312 175.482 176.600 0.324 0.000 0.902 207 E CA -0.823 55.729 56.400 0.254 0.000 0.779 207 E CB 2.634 32.538 29.700 0.338 0.000 1.172 207 E HN 0.497 nan 8.360 nan 0.000 0.409 208 L N 1.962 123.341 121.223 0.261 0.000 2.365 208 L HA 0.495 4.833 4.340 -0.002 0.000 0.273 208 L C -0.901 176.156 176.870 0.312 0.000 1.000 208 L CA -1.098 53.905 54.840 0.272 0.000 0.819 208 L CB 1.979 44.140 42.059 0.169 0.000 1.284 208 L HN 0.245 nan 8.230 nan 0.000 0.418 209 V N 2.227 122.335 119.914 0.324 0.000 2.370 209 V HA 0.605 4.724 4.120 -0.002 0.000 0.283 209 V C 0.352 176.607 176.094 0.267 0.000 1.023 209 V CA -0.598 61.892 62.300 0.317 0.000 0.857 209 V CB 1.445 33.424 31.823 0.260 0.000 0.985 209 V HN 0.837 nan 8.190 nan 0.000 0.443 210 A N 3.936 126.907 122.820 0.253 0.000 2.331 210 A HA 0.486 4.804 4.320 -0.002 0.000 0.283 210 A C 0.158 177.959 177.584 0.361 0.000 1.142 210 A CA -0.297 51.925 52.037 0.308 0.000 0.812 210 A CB 0.329 19.462 19.000 0.221 0.000 1.074 210 A HN 0.874 nan 8.150 nan 0.000 0.497 211 C N 2.643 122.238 119.300 0.491 0.000 2.632 211 C HA 0.522 4.981 4.460 -0.002 0.000 0.415 211 C C 1.514 176.742 174.990 0.396 0.000 1.332 211 C CA 0.203 59.387 59.018 0.277 0.000 1.874 211 C CB -0.405 27.335 27.740 0.000 0.000 2.596 211 C HN 1.004 nan 8.230 nan 0.000 0.590 212 G N 2.826 111.707 108.800 0.136 0.000 2.510 212 G HA2 0.451 4.409 3.960 -0.002 0.000 0.280 212 G HA3 0.451 4.409 3.960 -0.002 0.000 0.280 212 G C -0.097 174.592 174.900 -0.352 0.000 1.386 212 G CA -0.281 44.886 45.100 0.111 0.000 1.047 212 G HN 0.752 nan 8.290 nan 0.000 0.527 213 S N -0.922 114.583 115.700 -0.325 0.000 2.584 213 S HA 0.176 4.644 4.470 -0.002 0.000 0.270 213 S C 1.768 176.129 174.600 -0.398 0.000 1.346 213 S CA -0.168 57.737 58.200 -0.491 0.000 1.018 213 S CB 1.464 64.609 63.200 -0.091 0.000 0.899 213 S HN 0.546 nan 8.310 nan 0.000 0.542 214 S N 1.353 116.873 115.700 -0.301 0.000 2.359 214 S HA -0.047 4.421 4.470 -0.002 0.000 0.224 214 S C 0.988 175.594 174.600 0.011 0.000 1.035 214 S CA 1.101 59.279 58.200 -0.037 0.000 1.018 214 S CB -0.213 63.146 63.200 0.264 0.000 0.876 214 S HN 0.912 nan 8.310 nan 0.000 0.448 215 S N 0.117 115.767 115.700 -0.083 0.000 2.638 215 S HA 0.447 4.916 4.470 -0.002 0.000 0.274 215 S C 0.062 174.392 174.600 -0.449 0.000 1.157 215 S CA -0.959 57.103 58.200 -0.230 0.000 0.826 215 S CB 1.668 64.781 63.200 -0.145 0.000 1.139 215 S HN 0.281 nan 8.310 nan 0.000 0.474 216 K N -0.218 119.667 120.400 -0.858 0.000 2.439 216 K HA 0.061 4.380 4.320 -0.002 0.000 0.197 216 K C 0.107 176.425 176.600 -0.469 0.000 1.041 216 K CA 1.032 56.609 56.287 -1.183 0.000 0.970 216 K CB -0.334 31.281 32.500 -1.475 0.000 0.773 216 K HN 0.493 nan 8.250 nan 0.000 0.479 217 D N 0.611 120.844 120.400 -0.279 0.000 2.347 217 D HA 0.015 4.654 4.640 -0.002 0.000 0.213 217 D C 0.367 176.662 176.300 -0.009 0.000 0.985 217 D CA 0.384 54.324 54.000 -0.101 0.000 0.879 217 D CB 0.147 40.894 40.800 -0.088 0.000 0.919 217 D HN 0.193 nan 8.370 nan 0.000 0.526 218 M N 1.312 120.912 119.600 0.000 0.000 2.252 218 M HA 0.036 4.515 4.480 -0.002 0.000 0.348 218 M C -1.447 174.925 176.300 0.120 0.000 1.334 218 M CA -1.376 53.960 55.300 0.060 0.000 1.071 218 M CB 0.402 33.020 32.600 0.030 0.000 1.763 218 M HN -0.250 nan 8.290 nan 0.000 0.452 219 P HA -0.084 nan 4.420 nan 0.000 0.222 219 P C 1.046 178.431 177.300 0.143 0.000 1.147 219 P CA 1.215 64.383 63.100 0.114 0.000 0.790 219 P CB -0.108 31.642 31.700 0.084 0.000 0.780 220 T N -5.094 109.558 114.554 0.164 0.000 3.129 220 T HA 0.053 4.402 4.350 -0.002 0.000 0.251 220 T C 0.286 175.142 174.700 0.259 0.000 1.117 220 T CA -0.349 61.875 62.100 0.206 0.000 1.034 220 T CB -0.966 68.056 68.868 0.257 0.000 0.968 220 T HN -0.073 nan 8.240 nan 0.000 0.526 221 F N 4.240 124.251 119.950 0.102 0.000 2.412 221 F HA 0.467 4.993 4.527 -0.002 0.000 0.348 221 F C -2.080 173.786 175.800 0.111 0.000 1.102 221 F CA -2.514 55.556 58.000 0.115 0.000 1.196 221 F CB 1.482 40.528 39.000 0.076 0.000 1.144 221 F HN -0.103 nan 8.300 nan 0.000 0.541 222 P HA 0.099 nan 4.420 nan 0.000 0.240 222 P C -0.187 177.003 177.300 -0.183 0.000 1.854 222 P CA 0.149 62.728 63.100 -0.869 0.000 1.081 222 P CB 0.699 31.672 31.700 -1.213 0.000 1.646 223 Q N -1.127 118.685 119.800 0.021 0.000 2.394 223 Q HA -0.012 4.327 4.340 -0.002 0.000 0.218 223 Q C 1.247 177.335 176.000 0.146 0.000 0.907 223 Q CA -0.091 55.757 55.803 0.075 0.000 0.919 223 Q CB -0.119 28.650 28.738 0.051 0.000 1.051 223 Q HN 0.152 nan 8.270 nan 0.000 0.538 224 W N 1.933 123.268 121.300 0.059 0.000 2.404 224 W HA -0.436 4.223 4.660 -0.002 0.000 0.355 224 W C 1.420 177.998 176.519 0.100 0.000 1.570 224 W CA 2.855 60.256 57.345 0.093 0.000 1.472 224 W CB -0.771 28.752 29.460 0.106 0.000 0.981 224 W HN 0.279 nan 8.180 nan 0.000 0.485 225 E N -0.251 120.199 120.200 0.416 0.000 2.070 225 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 225 E C 2.287 178.973 176.600 0.143 0.000 1.004 225 E CA 2.282 58.851 56.400 0.282 0.000 0.805 225 E CB -1.032 28.783 29.700 0.192 0.000 0.744 225 E HN 0.344 nan 8.360 nan 0.000 0.451 226 A N 0.044 122.928 122.820 0.107 0.000 1.877 226 A HA -0.199 4.119 4.320 -0.002 0.000 0.216 226 A C 2.406 180.019 177.584 0.048 0.000 1.186 226 A CA 2.121 54.223 52.037 0.109 0.000 0.620 226 A CB -1.043 18.048 19.000 0.152 0.000 0.822 226 A HN 0.283 nan 8.150 nan 0.000 0.443 227 T N -0.213 114.350 114.554 0.015 0.000 2.674 227 T HA -0.128 4.221 4.350 -0.002 0.000 0.265 227 T C 1.913 176.618 174.700 0.008 0.000 1.039 227 T CA 1.670 63.750 62.100 -0.034 0.000 1.150 227 T CB -0.537 68.318 68.868 -0.023 0.000 0.864 227 T HN 0.143 nan 8.240 nan 0.000 0.427 228 V N 1.592 121.482 119.914 -0.040 0.000 2.287 228 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 228 V C 2.503 178.639 176.094 0.069 0.000 1.053 228 V CA 1.587 63.879 62.300 -0.013 0.000 1.027 228 V CB -0.708 31.082 31.823 -0.054 0.000 0.646 228 V HN 0.434 nan 8.190 nan 0.000 0.447 229 L N -0.167 121.103 121.223 0.077 0.000 2.141 229 L HA -0.161 4.177 4.340 -0.002 0.000 0.209 229 L C 2.326 179.277 176.870 0.134 0.000 1.094 229 L CA 1.568 56.479 54.840 0.118 0.000 0.763 229 L CB -0.602 41.545 42.059 0.148 0.000 0.908 229 L HN 0.375 nan 8.230 nan 0.000 0.437 230 D N -0.697 119.706 120.400 0.006 0.000 2.178 230 D HA -0.206 4.433 4.640 -0.002 0.000 0.201 230 D C 1.957 178.162 176.300 -0.159 0.000 0.980 230 D CA 1.492 55.410 54.000 -0.136 0.000 0.842 230 D CB 0.106 40.744 40.800 -0.270 0.000 0.948 230 D HN 0.243 nan 8.370 nan 0.000 0.472 231 Y N -0.044 120.243 120.300 -0.022 0.000 2.201 231 Y HA 0.246 4.794 4.550 -0.002 0.000 0.292 231 Y C 2.288 178.210 175.900 0.037 0.000 1.119 231 Y CA 1.196 59.281 58.100 -0.025 0.000 1.127 231 Y CB -0.319 38.087 38.460 -0.090 0.000 1.019 231 Y HN 0.002 nan 8.280 nan 0.000 0.514 232 A N -1.986 120.956 122.820 0.204 0.000 2.348 232 A HA 0.047 4.366 4.320 -0.002 0.000 0.224 232 A C 1.493 179.176 177.584 0.166 0.000 1.227 232 A CA -0.309 51.839 52.037 0.185 0.000 0.885 232 A CB -0.989 18.052 19.000 0.069 0.000 0.933 232 A HN 0.515 nan 8.150 nan 0.000 0.506 233 Y N 1.546 121.851 120.300 0.008 0.000 2.062 233 Y HA -0.333 4.216 4.550 -0.002 0.000 0.276 233 Y C 1.485 177.302 175.900 -0.137 0.000 1.189 233 Y CA 2.615 60.675 58.100 -0.067 0.000 1.130 233 Y CB 0.080 38.478 38.460 -0.102 0.000 0.959 233 Y HN 0.396 nan 8.280 nan 0.000 0.499 234 D N -1.901 118.467 120.400 -0.054 0.000 2.371 234 D HA -0.131 4.508 4.640 -0.002 0.000 0.221 234 D C 0.859 176.784 176.300 -0.624 0.000 0.986 234 D CA 1.184 54.943 54.000 -0.402 0.000 0.899 234 D CB -0.186 40.212 40.800 -0.670 0.000 0.902 234 D HN 0.522 nan 8.370 nan 0.000 0.530 235 Y N -0.696 119.595 120.300 -0.015 0.000 2.432 235 Y HA 0.141 4.690 4.550 -0.002 0.000 0.252 235 Y C 0.852 176.725 175.900 -0.045 0.000 1.097 235 Y CA -0.506 57.576 58.100 -0.029 0.000 1.250 235 Y CB 0.493 38.938 38.460 -0.025 0.000 1.245 235 Y HN -0.228 nan 8.280 nan 0.000 0.522 236 V N -2.755 117.171 119.914 0.021 0.000 2.975 236 V HA 0.547 4.665 4.120 -0.002 0.000 0.318 236 V C -0.082 175.925 176.094 -0.145 0.000 1.077 236 V CA -0.580 61.708 62.300 -0.020 0.000 1.000 236 V CB 2.352 34.176 31.823 0.003 0.000 1.066 236 V HN -0.004 nan 8.190 nan 0.000 0.452 237 D N -0.416 119.889 120.400 -0.159 0.000 2.469 237 D HA 0.217 4.855 4.640 -0.002 0.000 0.240 237 D C -0.558 175.407 176.300 -0.558 0.000 1.087 237 D CA 0.946 54.704 54.000 -0.402 0.000 0.876 237 D CB 0.706 41.198 40.800 -0.513 0.000 1.160 237 D HN 0.660 nan 8.370 nan 0.000 0.497 238 Y N 0.097 120.429 120.300 0.053 0.000 2.512 238 Y HA 0.488 5.037 4.550 -0.002 0.000 0.348 238 Y C -0.507 175.427 175.900 0.056 0.000 0.990 238 Y CA -1.199 56.944 58.100 0.072 0.000 1.033 238 Y CB 1.982 40.506 38.460 0.107 0.000 1.259 238 Y HN -0.293 nan 8.280 nan 0.000 0.461 239 I N 1.996 122.693 120.570 0.213 0.000 2.525 239 I HA 0.613 4.782 4.170 -0.002 0.000 0.301 239 I C -0.252 175.944 176.117 0.132 0.000 0.992 239 I CA -0.276 61.121 61.300 0.162 0.000 1.162 239 I CB 1.411 39.478 38.000 0.113 0.000 1.332 239 I HN 0.654 nan 8.210 nan 0.000 0.458 240 S N 6.970 122.735 115.700 0.108 0.000 2.565 240 S HA 0.855 5.323 4.470 -0.002 0.000 0.290 240 S C -0.908 173.640 174.600 -0.087 0.000 1.150 240 S CA -0.675 57.553 58.200 0.046 0.000 1.058 240 S CB 1.320 64.600 63.200 0.134 0.000 1.032 240 S HN 0.424 nan 8.310 nan 0.000 0.510 241 L N 2.313 123.401 121.223 -0.225 0.000 2.381 241 L HA 0.554 4.892 4.340 -0.002 0.000 0.268 241 L C -0.291 176.463 176.870 -0.194 0.000 0.997 241 L CA -0.435 54.115 54.840 -0.482 0.000 0.818 241 L CB 1.845 43.086 42.059 -1.363 0.000 1.310 241 L HN 0.830 nan 8.230 nan 0.000 0.416 242 H N 1.736 120.720 119.070 -0.144 0.000 2.589 242 H HA 0.663 5.218 4.556 -0.002 0.000 0.351 242 H C -1.181 174.179 175.328 0.053 0.000 1.074 242 H CA -0.873 55.171 56.048 -0.006 0.000 1.203 242 H CB 2.635 32.411 29.762 0.022 0.000 1.558 242 H HN 0.405 nan 8.280 nan 0.000 0.522 243 Q N 2.770 122.663 119.800 0.155 0.000 2.268 243 Q HA 0.308 4.647 4.340 -0.002 0.000 0.266 243 Q C -2.137 173.618 176.000 -0.408 0.000 1.006 243 Q CA -0.633 55.121 55.803 -0.081 0.000 0.824 243 Q CB 1.338 30.194 28.738 0.196 0.000 1.306 243 Q HN 0.511 nan 8.270 nan 0.000 0.424 244 Y N 2.210 122.423 120.300 -0.145 0.000 2.499 244 Y HA 0.661 5.209 4.550 -0.002 0.000 0.347 244 Y C -1.022 174.701 175.900 -0.296 0.000 0.987 244 Y CA -0.713 57.350 58.100 -0.062 0.000 1.044 244 Y CB 1.681 40.237 38.460 0.160 0.000 1.245 244 Y HN 0.521 nan 8.280 nan 0.000 0.461 245 Y N 0.179 120.690 120.300 0.352 0.000 2.524 245 Y HA 0.805 5.354 4.550 -0.002 0.000 0.344 245 Y C 0.402 176.478 175.900 0.294 0.000 1.012 245 Y CA -1.507 56.736 58.100 0.237 0.000 1.068 245 Y CB 2.447 40.982 38.460 0.125 0.000 1.249 245 Y HN 0.692 nan 8.280 nan 0.000 0.468 246 G N 0.551 109.549 108.800 0.330 0.000 2.660 246 G HA2 0.346 4.305 3.960 -0.002 0.000 0.294 246 G HA3 0.346 4.305 3.960 -0.002 0.000 0.294 246 G C -1.279 173.249 174.900 -0.619 0.000 1.369 246 G CA -0.859 44.074 45.100 -0.279 0.000 0.912 246 G HN 0.467 nan 8.290 nan 0.000 0.479 247 N N -0.395 117.211 118.700 -1.824 0.000 2.598 247 N HA 0.157 4.896 4.740 -0.002 0.000 0.309 247 N C 1.245 176.416 175.510 -0.565 0.000 1.645 247 N CA -0.334 52.024 53.050 -1.155 0.000 0.936 247 N CB 0.531 38.062 38.487 -1.594 0.000 1.323 247 N HN 0.494 nan 8.380 nan 0.000 0.497 248 K N -0.127 120.073 120.400 -0.333 0.000 2.147 248 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 248 K C 0.904 177.485 176.600 -0.031 0.000 1.049 248 K CA 1.144 57.411 56.287 -0.033 0.000 0.936 248 K CB 0.257 32.761 32.500 0.007 0.000 0.722 248 K HN 0.425 nan 8.250 nan 0.000 0.446 249 E N 0.450 120.612 120.200 -0.063 0.000 2.268 249 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 249 E C 0.231 176.821 176.600 -0.017 0.000 0.995 249 E CA 0.125 56.510 56.400 -0.025 0.000 0.836 249 E CB -0.050 29.644 29.700 -0.010 0.000 0.763 249 E HN 0.199 nan 8.360 nan 0.000 0.491 250 N N 1.394 120.065 118.700 -0.049 0.000 2.780 250 N HA -0.151 4.587 4.740 -0.002 0.000 0.248 250 N C -1.470 174.038 175.510 -0.004 0.000 1.102 250 N CA 0.742 53.776 53.050 -0.026 0.000 0.697 250 N CB -0.994 37.501 38.487 0.014 0.000 1.028 250 N HN 0.161 nan 8.380 nan 0.000 0.554 251 D N -0.253 120.144 120.400 -0.005 0.000 2.458 251 D HA 0.346 4.985 4.640 -0.002 0.000 0.258 251 D C 1.050 177.402 176.300 0.086 0.000 1.134 251 D CA -0.206 53.822 54.000 0.047 0.000 0.915 251 D CB 0.469 41.307 40.800 0.064 0.000 1.028 251 D HN 0.122 nan 8.370 nan 0.000 0.508 252 T N 1.148 115.751 114.554 0.082 0.000 2.720 252 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 252 T C 1.882 176.668 174.700 0.142 0.000 1.037 252 T CA 1.581 63.766 62.100 0.141 0.000 1.144 252 T CB 0.088 69.015 68.868 0.100 0.000 0.864 252 T HN 0.486 nan 8.240 nan 0.000 0.444 253 A N 1.581 124.446 122.820 0.074 0.000 1.883 253 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 253 A C 2.143 179.794 177.584 0.111 0.000 1.186 253 A CA 2.138 54.212 52.037 0.062 0.000 0.624 253 A CB -0.904 18.124 19.000 0.046 0.000 0.822 253 A HN 0.492 nan 8.150 nan 0.000 0.444 254 D N -1.952 118.528 120.400 0.134 0.000 2.183 254 D HA -0.101 4.537 4.640 -0.002 0.000 0.203 254 D C 1.564 177.928 176.300 0.106 0.000 0.969 254 D CA 0.936 55.029 54.000 0.155 0.000 0.842 254 D CB -0.190 40.722 40.800 0.187 0.000 0.957 254 D HN 0.339 nan 8.370 nan 0.000 0.484 255 F N 0.717 120.641 119.950 -0.042 0.000 2.134 255 F HA -0.014 4.512 4.527 -0.002 0.000 0.299 255 F C 1.671 177.383 175.800 -0.146 0.000 1.097 255 F CA 1.186 59.129 58.000 -0.095 0.000 1.264 255 F CB -0.205 38.751 39.000 -0.073 0.000 1.001 255 F HN -0.015 nan 8.300 nan 0.000 0.479 256 L N -0.409 120.718 121.223 -0.160 0.000 2.478 256 L HA 0.030 4.369 4.340 -0.002 0.000 0.223 256 L C 2.372 179.082 176.870 -0.267 0.000 1.140 256 L CA 0.677 55.362 54.840 -0.257 0.000 0.842 256 L CB -0.862 41.145 42.059 -0.087 0.000 0.953 256 L HN 0.200 nan 8.230 nan 0.000 0.452 257 A N -0.192 122.455 122.820 -0.289 0.000 2.208 257 A HA -0.067 4.252 4.320 -0.002 0.000 0.209 257 A C 2.071 179.282 177.584 -0.622 0.000 1.161 257 A CA 0.560 52.336 52.037 -0.437 0.000 0.782 257 A CB -0.172 18.506 19.000 -0.537 0.000 0.816 257 A HN 0.264 nan 8.150 nan 0.000 0.477 258 K N 0.693 120.725 120.400 -0.613 0.000 2.504 258 K HA -0.067 4.252 4.320 -0.002 0.000 0.195 258 K C 1.905 178.128 176.600 -0.629 0.000 1.036 258 K CA 1.069 56.934 56.287 -0.703 0.000 0.984 258 K CB -0.048 31.836 32.500 -1.027 0.000 0.788 258 K HN 0.651 nan 8.250 nan 0.000 0.488 259 S N 0.705 116.146 115.700 -0.432 0.000 2.481 259 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 259 S C 1.210 175.753 174.600 -0.095 0.000 0.996 259 S CA 0.961 59.034 58.200 -0.212 0.000 0.942 259 S CB -0.026 63.077 63.200 -0.163 0.000 0.768 259 S HN 0.151 nan 8.310 nan 0.000 0.520 260 D N 2.231 122.551 120.400 -0.133 0.000 2.144 260 D HA -0.029 4.610 4.640 -0.002 0.000 0.200 260 D C 1.424 177.751 176.300 0.044 0.000 0.978 260 D CA 1.086 55.060 54.000 -0.043 0.000 0.833 260 D CB -0.393 40.359 40.800 -0.081 0.000 0.961 260 D HN 0.389 nan 8.370 nan 0.000 0.470 261 D N 0.025 120.454 120.400 0.048 0.000 2.178 261 D HA -0.094 4.545 4.640 -0.002 0.000 0.202 261 D C 2.126 178.579 176.300 0.256 0.000 0.974 261 D CA 0.209 54.308 54.000 0.166 0.000 0.841 261 D CB -0.154 40.768 40.800 0.203 0.000 0.953 261 D HN 0.150 nan 8.370 nan 0.000 0.478 262 L N 1.124 122.508 121.223 0.269 0.000 2.056 262 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 262 L C 1.733 178.754 176.870 0.251 0.000 1.078 262 L CA 1.764 56.816 54.840 0.354 0.000 0.749 262 L CB -0.445 41.774 42.059 0.266 0.000 0.901 262 L HN -0.160 nan 8.230 nan 0.000 0.433 263 D N -0.980 119.514 120.400 0.158 0.000 2.104 263 D HA -0.221 4.417 4.640 -0.002 0.000 0.194 263 D C 1.657 178.026 176.300 0.115 0.000 0.994 263 D CA 1.513 55.595 54.000 0.137 0.000 0.830 263 D CB 0.054 40.950 40.800 0.161 0.000 0.959 263 D HN 0.389 nan 8.370 nan 0.000 0.452 264 D N -0.620 119.877 120.400 0.161 0.000 2.117 264 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 264 D C 1.719 178.164 176.300 0.242 0.000 0.987 264 D CA 0.490 54.594 54.000 0.174 0.000 0.829 264 D CB -0.473 40.431 40.800 0.174 0.000 0.961 264 D HN 0.252 nan 8.370 nan 0.000 0.460 265 F N 1.531 121.544 119.950 0.106 0.000 2.102 265 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 265 F C 2.114 177.983 175.800 0.115 0.000 1.105 265 F CA 0.931 59.001 58.000 0.117 0.000 1.239 265 F CB -0.666 38.388 39.000 0.090 0.000 0.991 265 F HN -0.121 nan 8.300 nan 0.000 0.474 266 I N 0.208 120.724 120.570 -0.091 0.000 2.163 266 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 266 I C 2.627 178.621 176.117 -0.205 0.000 1.085 266 I CA 1.519 62.653 61.300 -0.277 0.000 1.347 266 I CB -0.491 37.277 38.000 -0.387 0.000 1.044 266 I HN 0.056 nan 8.210 nan 0.000 0.408 267 R N 0.101 120.527 120.500 -0.123 0.000 2.096 267 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 267 R C 2.501 178.820 176.300 0.032 0.000 1.127 267 R CA 1.587 57.674 56.100 -0.022 0.000 0.968 267 R CB -0.390 29.940 30.300 0.049 0.000 0.861 267 R HN 0.270 nan 8.270 nan 0.000 0.440 268 S N 0.248 116.002 115.700 0.090 0.000 2.368 268 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 268 S C 2.044 176.684 174.600 0.067 0.000 1.030 268 S CA 1.182 59.458 58.200 0.127 0.000 0.999 268 S CB -0.048 63.341 63.200 0.315 0.000 0.844 268 S HN 0.089 nan 8.310 nan 0.000 0.459 269 V N 1.808 121.750 119.914 0.046 0.000 2.379 269 V HA -0.095 4.024 4.120 -0.002 0.000 0.245 269 V C 2.004 178.096 176.094 -0.004 0.000 1.044 269 V CA 1.275 63.576 62.300 0.001 0.000 1.036 269 V CB -0.607 31.151 31.823 -0.107 0.000 0.664 269 V HN 0.441 nan 8.190 nan 0.000 0.453 270 I N 0.686 121.247 120.570 -0.014 0.000 2.179 270 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 270 I C 2.689 178.825 176.117 0.032 0.000 1.088 270 I CA 1.583 62.889 61.300 0.010 0.000 1.357 270 I CB -0.598 37.413 38.000 0.018 0.000 1.051 270 I HN 0.290 nan 8.210 nan 0.000 0.409 271 A N 0.381 123.222 122.820 0.035 0.000 1.902 271 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 271 A C 2.382 180.008 177.584 0.069 0.000 1.181 271 A CA 2.478 54.542 52.037 0.045 0.000 0.623 271 A CB -1.113 17.904 19.000 0.029 0.000 0.818 271 A HN 0.404 nan 8.150 nan 0.000 0.443 272 T N -0.726 113.858 114.554 0.050 0.000 2.746 272 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 272 T C 1.917 176.705 174.700 0.147 0.000 1.039 272 T CA 1.559 63.713 62.100 0.090 0.000 1.142 272 T CB -0.711 68.166 68.868 0.016 0.000 0.866 272 T HN 0.583 nan 8.240 nan 0.000 0.444 273 C N 1.726 121.082 119.300 0.093 0.000 2.432 273 C HA -0.079 4.379 4.460 -0.002 0.000 0.277 273 C C 2.616 177.668 174.990 0.104 0.000 1.249 273 C CA 0.468 59.542 59.018 0.094 0.000 1.725 273 C CB -0.978 26.781 27.740 0.032 0.000 2.028 273 C HN 0.552 nan 8.230 nan 0.000 0.477 274 D N -0.688 119.759 120.400 0.079 0.000 2.178 274 D HA -0.113 4.526 4.640 -0.002 0.000 0.202 274 D C 1.670 178.008 176.300 0.064 0.000 0.974 274 D CA 1.050 55.085 54.000 0.058 0.000 0.841 274 D CB -0.515 40.315 40.800 0.050 0.000 0.953 274 D HN 0.680 nan 8.370 nan 0.000 0.478 275 Y N 1.525 121.815 120.300 -0.016 0.000 2.145 275 Y HA -0.173 4.376 4.550 -0.002 0.000 0.286 275 Y C 1.958 177.823 175.900 -0.058 0.000 1.145 275 Y CA 1.235 59.314 58.100 -0.035 0.000 1.148 275 Y CB -0.273 38.167 38.460 -0.033 0.000 0.981 275 Y HN -0.150 nan 8.280 nan 0.000 0.507 276 I N 1.142 121.527 120.570 -0.309 0.000 2.315 276 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 276 I C 2.407 178.261 176.117 -0.439 0.000 1.117 276 I CA 1.482 62.532 61.300 -0.418 0.000 1.404 276 I CB -1.281 36.656 38.000 -0.104 0.000 1.071 276 I HN 0.322 nan 8.210 nan 0.000 0.419 277 K N 1.501 121.745 120.400 -0.261 0.000 2.032 277 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 277 K C 2.169 178.587 176.600 -0.305 0.000 1.048 277 K CA 1.875 57.977 56.287 -0.309 0.000 0.927 277 K CB 0.021 32.493 32.500 -0.047 0.000 0.712 277 K HN 0.251 nan 8.250 nan 0.000 0.441 278 A N 1.281 123.964 122.820 -0.229 0.000 1.930 278 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 278 A C 2.029 179.465 177.584 -0.247 0.000 1.175 278 A CA 1.677 53.600 52.037 -0.189 0.000 0.627 278 A CB -0.404 18.528 19.000 -0.113 0.000 0.815 278 A HN 0.386 nan 8.150 nan 0.000 0.443 279 K N -0.430 119.751 120.400 -0.364 0.000 2.097 279 K HA -0.122 4.196 4.320 -0.002 0.000 0.206 279 K C 1.519 177.928 176.600 -0.318 0.000 1.049 279 K CA 1.334 57.403 56.287 -0.363 0.000 0.933 279 K CB 0.003 32.199 32.500 -0.507 0.000 0.717 279 K HN 0.192 nan 8.250 nan 0.000 0.442 280 K N 0.387 120.548 120.400 -0.398 0.000 2.361 280 K HA 0.026 4.345 4.320 -0.002 0.000 0.196 280 K C 0.138 176.568 176.600 -0.284 0.000 1.039 280 K CA 0.289 56.343 56.287 -0.389 0.000 1.001 280 K CB 0.265 32.378 32.500 -0.644 0.000 0.795 280 K HN 0.085 nan 8.250 nan 0.000 0.495 281 R N 0.625 120.976 120.500 -0.248 0.000 3.422 281 R HA -0.131 4.208 4.340 -0.002 0.000 0.267 281 R C -0.116 176.088 176.300 -0.160 0.000 1.074 281 R CA 0.657 56.655 56.100 -0.171 0.000 0.718 281 R CB -2.562 27.662 30.300 -0.127 0.000 1.157 281 R HN 0.076 nan 8.270 nan 0.000 0.440 282 S N -0.554 115.021 115.700 -0.208 0.000 2.585 282 S HA 0.353 4.822 4.470 -0.002 0.000 0.277 282 S C 1.029 175.590 174.600 -0.065 0.000 1.241 282 S CA -0.790 57.326 58.200 -0.141 0.000 1.041 282 S CB 1.021 64.113 63.200 -0.180 0.000 0.987 282 S HN 0.340 nan 8.310 nan 0.000 0.512 283 K N 1.603 121.986 120.400 -0.029 0.000 2.393 283 K HA 0.136 4.455 4.320 -0.002 0.000 0.193 283 K C 0.419 177.023 176.600 0.006 0.000 1.026 283 K CA 0.179 56.458 56.287 -0.013 0.000 1.064 283 K CB 0.166 32.658 32.500 -0.013 0.000 0.833 283 K HN 0.404 nan 8.250 nan 0.000 0.521 284 K N 1.992 122.413 120.400 0.035 0.000 2.205 284 K HA 0.045 4.364 4.320 -0.002 0.000 0.279 284 K C -0.950 175.649 176.600 -0.002 0.000 1.027 284 K CA -0.352 55.949 56.287 0.023 0.000 0.932 284 K CB 0.791 33.310 32.500 0.032 0.000 1.032 284 K HN -0.123 nan 8.250 nan 0.000 0.466 285 D N 4.157 124.458 120.400 -0.165 0.000 2.225 285 D HA 0.175 4.814 4.640 -0.002 0.000 0.248 285 D C 0.179 176.115 176.300 -0.608 0.000 1.096 285 D CA -0.339 53.450 54.000 -0.353 0.000 0.863 285 D CB 0.981 41.483 40.800 -0.497 0.000 1.156 285 D HN 0.358 nan 8.370 nan 0.000 0.450 286 I N 2.946 123.236 120.570 -0.467 0.000 2.496 286 I HA 0.046 4.215 4.170 -0.002 0.000 0.285 286 I C 0.242 176.103 176.117 -0.427 0.000 1.080 286 I CA -0.116 60.910 61.300 -0.455 0.000 1.404 286 I CB -0.410 37.377 38.000 -0.354 0.000 1.403 286 I HN 0.205 nan 8.210 nan 0.000 0.539 287 Y N 5.618 125.880 120.300 -0.064 0.000 2.432 287 Y HA 0.436 4.985 4.550 -0.002 0.000 0.322 287 Y C 0.091 176.135 175.900 0.241 0.000 1.246 287 Y CA -0.897 57.268 58.100 0.108 0.000 1.268 287 Y CB 0.898 39.467 38.460 0.181 0.000 1.276 287 Y HN 0.264 nan 8.280 nan 0.000 0.499 288 L N 1.266 122.717 121.223 0.379 0.000 2.275 288 L HA 0.367 4.706 4.340 -0.002 0.000 0.288 288 L C 0.038 177.018 176.870 0.184 0.000 1.046 288 L CA -0.045 54.925 54.840 0.216 0.000 0.805 288 L CB 1.506 43.629 42.059 0.106 0.000 1.193 288 L HN 0.551 nan 8.230 nan 0.000 0.426 289 S N 3.642 119.407 115.700 0.108 0.000 2.528 289 S HA 0.357 4.826 4.470 -0.002 0.000 0.303 289 S C -0.304 174.339 174.600 0.072 0.000 1.123 289 S CA -0.470 57.734 58.200 0.007 0.000 1.138 289 S CB -0.207 62.935 63.200 -0.097 0.000 0.984 289 S HN 0.349 nan 8.310 nan 0.000 0.474 290 F N 4.743 124.711 119.950 0.030 0.000 2.659 290 F HA 0.216 4.742 4.527 -0.002 0.000 0.360 290 F C 0.871 176.759 175.800 0.146 0.000 1.218 290 F CA -1.196 56.856 58.000 0.088 0.000 1.317 290 F CB -0.012 39.006 39.000 0.030 0.000 1.697 290 F HN 0.654 nan 8.300 nan 0.000 0.637 291 D N -0.362 120.165 120.400 0.213 0.000 2.324 291 D HA -0.033 4.606 4.640 -0.002 0.000 0.235 291 D C -0.212 176.016 176.300 -0.120 0.000 1.095 291 D CA 0.371 54.403 54.000 0.053 0.000 0.871 291 D CB -0.255 40.512 40.800 -0.055 0.000 0.906 291 D HN 0.429 nan 8.370 nan 0.000 0.522 292 E N 0.484 120.693 120.200 0.015 0.000 2.404 292 E HA 0.237 4.585 4.350 -0.002 0.000 0.298 292 E C -1.408 175.269 176.600 0.127 0.000 0.908 292 E CA -0.814 55.516 56.400 -0.116 0.000 0.808 292 E CB 1.341 30.709 29.700 -0.552 0.000 1.380 292 E HN 0.340 nan 8.360 nan 0.000 0.392 293 W N 3.312 124.584 121.300 -0.047 0.000 3.256 293 W HA 0.739 5.398 4.660 -0.002 0.000 0.324 293 W C -1.380 175.127 176.519 -0.020 0.000 1.196 293 W CA -0.602 56.670 57.345 -0.121 0.000 1.206 293 W CB 1.359 30.710 29.460 -0.183 0.000 1.385 293 W HN 0.428 nan 8.180 nan 0.000 0.522 294 N N 0.350 119.157 118.700 0.177 0.000 4.016 294 N HA 0.199 4.937 4.740 -0.002 0.000 0.227 294 N C -2.128 173.653 175.510 0.451 0.000 1.337 294 N CA -0.488 52.676 53.050 0.190 0.000 0.817 294 N CB 1.820 40.351 38.487 0.073 0.000 1.469 294 N HN 0.266 nan 8.380 nan 0.000 0.448 295 V N 1.555 121.712 119.914 0.404 0.000 2.583 295 V HA 0.521 4.640 4.120 -0.002 0.000 0.287 295 V C -0.635 175.901 176.094 0.736 0.000 1.051 295 V CA 0.061 62.715 62.300 0.591 0.000 1.010 295 V CB 0.836 33.014 31.823 0.591 0.000 0.988 295 V HN 0.635 nan 8.190 nan 0.000 0.478 296 W N 8.570 130.133 121.300 0.437 0.000 3.097 296 W HA 0.537 5.196 4.660 -0.002 0.000 0.325 296 W C -0.945 175.705 176.519 0.219 0.000 1.056 296 W CA -1.498 55.968 57.345 0.202 0.000 1.254 296 W CB 1.050 30.486 29.460 -0.041 0.000 1.202 296 W HN 0.671 nan 8.180 nan 0.000 0.400 297 Y N 1.263 121.627 120.300 0.107 0.000 2.537 297 Y HA 0.240 4.789 4.550 -0.002 0.000 0.302 297 Y C 1.475 177.369 175.900 -0.010 0.000 0.959 297 Y CA 0.594 58.640 58.100 -0.089 0.000 0.971 297 Y CB -0.353 38.035 38.460 -0.120 0.000 1.416 297 Y HN 0.306 nan 8.280 nan 0.000 0.585 298 H N 1.478 120.214 119.070 -0.557 0.000 2.319 298 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 298 H C 1.769 176.972 175.328 -0.209 0.000 1.092 298 H CA 2.048 57.792 56.048 -0.507 0.000 1.302 298 H CB 0.166 29.600 29.762 -0.548 0.000 1.373 298 H HN 0.459 nan 8.280 nan 0.000 0.497 299 S N 0.360 116.069 115.700 0.016 0.000 2.671 299 S HA 0.006 4.475 4.470 -0.002 0.000 0.220 299 S C 1.365 175.995 174.600 0.049 0.000 0.951 299 S CA -0.193 58.013 58.200 0.010 0.000 0.932 299 S CB 0.030 63.214 63.200 -0.026 0.000 0.777 299 S HN 0.295 nan 8.310 nan 0.000 0.508 300 N N 3.738 122.469 118.700 0.052 0.000 2.018 300 N HA -0.102 4.637 4.740 -0.002 0.000 0.196 300 N C 1.300 176.817 175.510 0.011 0.000 1.043 300 N CA 1.718 54.785 53.050 0.028 0.000 0.856 300 N CB -0.738 37.735 38.487 -0.023 0.000 1.042 300 N HN 0.445 nan 8.380 nan 0.000 0.423 301 N N 0.858 119.559 118.700 0.002 0.000 2.120 301 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 301 N C 1.635 177.141 175.510 -0.007 0.000 1.024 301 N CA 0.770 53.817 53.050 -0.005 0.000 0.852 301 N CB -0.443 38.040 38.487 -0.007 0.000 1.003 301 N HN 0.348 nan 8.380 nan 0.000 0.424 302 E N 1.110 121.304 120.200 -0.010 0.000 2.110 302 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 302 E C 0.894 177.487 176.600 -0.011 0.000 0.988 302 E CA 1.232 57.621 56.400 -0.017 0.000 0.804 302 E CB -0.226 29.457 29.700 -0.029 0.000 0.745 302 E HN 0.210 nan 8.360 nan 0.000 0.458 303 D N -0.303 120.100 120.400 0.005 0.000 2.178 303 D HA -0.082 4.556 4.640 -0.002 0.000 0.202 303 D C 1.666 177.978 176.300 0.020 0.000 0.974 303 D CA 1.375 55.388 54.000 0.021 0.000 0.841 303 D CB -0.296 40.544 40.800 0.067 0.000 0.953 303 D HN 0.333 nan 8.370 nan 0.000 0.478 304 A N 0.892 123.718 122.820 0.010 0.000 1.929 304 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 304 A C 2.028 179.607 177.584 -0.008 0.000 1.176 304 A CA 0.970 53.007 52.037 0.000 0.000 0.628 304 A CB -0.354 18.642 19.000 -0.007 0.000 0.816 304 A HN 0.085 nan 8.150 nan 0.000 0.444 305 N N 0.473 119.166 118.700 -0.010 0.000 2.018 305 N HA -0.159 4.580 4.740 -0.002 0.000 0.196 305 N C 1.518 177.017 175.510 -0.018 0.000 1.043 305 N CA 1.786 54.827 53.050 -0.014 0.000 0.856 305 N CB -0.493 37.984 38.487 -0.016 0.000 1.042 305 N HN 0.541 nan 8.380 nan 0.000 0.423 306 I N 0.576 121.135 120.570 -0.018 0.000 2.850 306 I HA -0.160 4.009 4.170 -0.002 0.000 0.266 306 I C 0.180 176.275 176.117 -0.037 0.000 1.257 306 I CA 0.482 61.767 61.300 -0.025 0.000 1.465 306 I CB -0.190 37.796 38.000 -0.024 0.000 1.091 306 I HN 0.206 nan 8.210 nan 0.000 0.467 307 M N -1.745 117.833 119.600 -0.036 0.000 2.307 307 M HA 0.474 4.952 4.480 -0.002 0.000 0.279 307 M C -0.484 175.788 176.300 -0.045 0.000 1.080 307 M CA -0.610 54.653 55.300 -0.061 0.000 0.964 307 M CB 0.791 33.354 32.600 -0.062 0.000 1.825 307 M HN -0.182 nan 8.290 nan 0.000 0.489 308 Q N 1.829 121.598 119.800 -0.051 0.000 2.443 308 Q HA 0.588 4.927 4.340 -0.002 0.000 0.232 308 Q C 0.058 176.036 176.000 -0.037 0.000 1.026 308 Q CA 0.553 56.321 55.803 -0.059 0.000 0.924 308 Q CB 0.661 nan 28.738 nan 0.000 1.256 308 Q HN 1.078 nan 8.270 nan 0.000 0.519 309 N N -1.884 116.796 118.700 -0.033 0.000 2.466 309 N HA -0.023 4.716 4.740 -0.002 0.000 0.331 309 N C 0.019 175.519 175.510 -0.016 0.000 1.149 309 N CA 1.850 54.887 53.050 -0.023 0.000 2.034 309 N CB -0.063 38.408 38.487 -0.026 0.000 2.182 309 N HN 1.383 nan 8.380 nan 0.000 1.142 310 E N -0.468 119.719 120.200 -0.021 0.000 3.609 310 E HA 0.110 4.459 4.350 -0.002 0.000 0.371 310 E C -3.020 173.540 176.600 -0.066 0.000 0.830 310 E CA -0.099 56.285 56.400 -0.026 0.000 1.351 310 E CB -1.686 28.004 29.700 -0.016 0.000 1.528 310 E HN 0.417 nan 8.360 nan 0.000 0.364 311 P HA 0.471 nan 4.420 nan 0.000 0.274 311 P C 0.129 177.330 177.300 -0.165 0.000 1.256 311 P CA 0.466 63.355 63.100 -0.352 0.000 0.795 311 P CB -0.056 31.313 31.700 -0.552 0.000 1.038 312 W N -1.861 119.469 121.300 0.051 0.000 5.770 312 W HA -0.250 4.409 4.660 -0.002 0.000 0.389 312 W C 0.169 176.708 176.519 0.033 0.000 1.469 312 W CA -0.201 57.172 57.345 0.047 0.000 0.975 312 W CB -2.086 27.396 29.460 0.036 0.000 2.622 312 W HN 0.286 nan 8.180 nan 0.000 1.500 313 R N 0.535 121.123 120.500 0.147 0.000 2.543 313 R HA 0.693 5.032 4.340 -0.002 0.000 0.268 313 R C 0.437 176.793 176.300 0.094 0.000 1.067 313 R CA -1.007 55.151 56.100 0.097 0.000 1.142 313 R CB 1.081 31.405 30.300 0.041 0.000 1.110 313 R HN 0.073 nan 8.270 nan 0.000 0.549 314 I N 1.564 122.164 120.570 0.050 0.000 2.331 314 I HA 0.165 4.333 4.170 -0.002 0.000 0.292 314 I C 0.337 176.457 176.117 0.005 0.000 0.998 314 I CA -0.123 61.184 61.300 0.011 0.000 1.267 314 I CB 1.523 39.495 38.000 -0.046 0.000 1.386 314 I HN 0.918 nan 8.210 nan 0.000 0.476 315 A N 6.457 129.288 122.820 0.019 0.000 2.466 315 A HA -0.126 4.193 4.320 -0.002 0.000 0.295 315 A C -2.312 175.265 177.584 -0.013 0.000 1.465 315 A CA -0.387 51.664 52.037 0.023 0.000 0.744 315 A CB -1.891 17.150 19.000 0.069 0.000 1.098 315 A HN 0.480 nan 8.150 nan 0.000 0.402 316 P HA 0.311 nan 4.420 nan 0.000 0.274 316 P C -2.646 174.609 177.300 -0.075 0.000 1.231 316 P CA -1.683 61.394 63.100 -0.038 0.000 0.790 316 P CB 0.085 31.767 31.700 -0.029 0.000 0.951 317 P HA 0.159 nan 4.420 nan 0.000 0.235 317 P C -0.276 176.950 177.300 -0.123 0.000 1.765 317 P CA 0.296 63.338 63.100 -0.097 0.000 1.034 317 P CB -0.240 31.418 31.700 -0.071 0.000 1.984 318 L N 2.235 123.355 121.223 -0.172 0.000 2.357 318 L HA 0.231 4.569 4.340 -0.002 0.000 0.273 318 L C 1.135 177.829 176.870 -0.294 0.000 1.080 318 L CA -0.951 53.763 54.840 -0.209 0.000 0.803 318 L CB 0.475 42.380 42.059 -0.258 0.000 1.174 318 L HN 0.011 nan 8.230 nan 0.000 0.443 319 L N 1.650 122.716 121.223 -0.262 0.000 3.843 319 L HA -0.229 4.110 4.340 -0.002 0.000 0.411 319 L C 0.267 176.935 176.870 -0.337 0.000 1.205 319 L CA 0.853 55.480 54.840 -0.355 0.000 0.945 319 L CB -1.645 40.015 42.059 -0.664 0.000 1.929 319 L HN 0.635 nan 8.230 nan 0.000 0.934 320 E N 0.121 120.181 120.200 -0.232 0.000 2.110 320 E HA 0.141 4.490 4.350 -0.002 0.000 0.300 320 E C 0.099 176.573 176.600 -0.210 0.000 1.278 320 E CA -0.470 55.801 56.400 -0.215 0.000 1.365 320 E CB -0.045 29.562 29.700 -0.156 0.000 1.283 320 E HN 0.301 nan 8.360 nan 0.000 0.490 321 D N 1.683 121.905 120.400 -0.297 0.000 2.425 321 D HA 0.030 4.669 4.640 -0.002 0.000 0.247 321 D C -0.056 175.964 176.300 -0.468 0.000 1.147 321 D CA 0.214 53.975 54.000 -0.398 0.000 0.879 321 D CB 0.711 41.119 40.800 -0.653 0.000 1.179 321 D HN 0.249 nan 8.370 nan 0.000 0.456 322 I N 3.881 124.276 120.570 -0.290 0.000 2.306 322 I HA 0.127 4.295 4.170 -0.002 0.000 0.288 322 I C -0.236 175.813 176.117 -0.115 0.000 1.036 322 I CA -0.646 60.562 61.300 -0.153 0.000 1.221 322 I CB -0.374 37.575 38.000 -0.085 0.000 1.385 322 I HN 0.214 nan 8.210 nan 0.000 0.472 323 Y N 4.413 124.827 120.300 0.190 0.000 2.359 323 Y HA 0.217 4.766 4.550 -0.003 0.000 0.330 323 Y C 1.630 177.662 175.900 0.220 0.000 1.143 323 Y CA -0.203 58.046 58.100 0.249 0.000 1.318 323 Y CB 0.817 39.388 38.460 0.184 0.000 1.234 323 Y HN 0.601 nan 8.280 nan 0.000 0.522 324 T N -0.840 113.984 114.554 0.451 0.000 2.849 324 T HA 0.144 4.493 4.350 -0.002 0.000 0.276 324 T C 0.777 175.683 174.700 0.343 0.000 0.971 324 T CA -0.528 61.764 62.100 0.318 0.000 0.949 324 T CB 0.525 69.567 68.868 0.290 0.000 1.093 324 T HN 0.555 nan 8.240 nan 0.000 0.545 325 F N 1.700 121.746 119.950 0.159 0.000 2.146 325 F HA -0.004 4.521 4.527 -0.002 0.000 0.298 325 F C 2.450 178.373 175.800 0.205 0.000 1.096 325 F CA 1.786 59.879 58.000 0.156 0.000 1.275 325 F CB -0.595 38.467 39.000 0.103 0.000 1.008 325 F HN 0.866 nan 8.300 nan 0.000 0.480 326 E N -0.635 119.594 120.200 0.047 0.000 2.153 326 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 326 E C 1.505 178.231 176.600 0.209 0.000 0.988 326 E CA 1.493 57.915 56.400 0.036 0.000 0.811 326 E CB -0.706 29.129 29.700 0.225 0.000 0.746 326 E HN 0.357 nan 8.360 nan 0.000 0.466 327 D N 1.630 122.230 120.400 0.334 0.000 2.117 327 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 327 D C 2.068 178.442 176.300 0.123 0.000 0.987 327 D CA 1.730 55.970 54.000 0.400 0.000 0.829 327 D CB -0.361 40.748 40.800 0.516 0.000 0.961 327 D HN 0.366 nan 8.370 nan 0.000 0.460 328 A N 0.642 123.476 122.820 0.024 0.000 1.972 328 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 328 A C 2.385 179.872 177.584 -0.161 0.000 1.169 328 A CA 0.814 52.805 52.037 -0.077 0.000 0.635 328 A CB -0.681 18.317 19.000 -0.003 0.000 0.810 328 A HN 0.197 nan 8.150 nan 0.000 0.446 329 L N -1.308 119.781 121.223 -0.223 0.000 2.056 329 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 329 L C 2.536 179.350 176.870 -0.094 0.000 1.078 329 L CA 1.087 55.827 54.840 -0.168 0.000 0.749 329 L CB -0.478 41.431 42.059 -0.251 0.000 0.901 329 L HN 0.447 nan 8.230 nan 0.000 0.433 330 L N -0.632 120.516 121.223 -0.124 0.000 2.056 330 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 330 L C 2.371 179.202 176.870 -0.065 0.000 1.078 330 L CA 1.460 56.186 54.840 -0.191 0.000 0.749 330 L CB -0.308 41.481 42.059 -0.450 0.000 0.901 330 L HN -0.098 nan 8.230 nan 0.000 0.433 331 V N 0.137 120.052 119.914 0.002 0.000 2.332 331 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 331 V C 2.594 178.692 176.094 0.007 0.000 1.055 331 V CA 1.889 64.258 62.300 0.114 0.000 1.038 331 V CB -1.604 30.257 31.823 0.063 0.000 0.651 331 V HN 0.645 nan 8.190 nan 0.000 0.450 332 G N -0.476 108.241 108.800 -0.138 0.000 2.418 332 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.217 332 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.217 332 G C 1.598 176.588 174.900 0.150 0.000 1.158 332 G CA 0.981 45.974 45.100 -0.178 0.000 0.771 332 G HN 0.471 nan 8.290 nan 0.000 0.545 333 L N -0.229 121.042 121.223 0.080 0.000 2.083 333 L HA -0.036 4.302 4.340 -0.002 0.000 0.209 333 L C 3.095 179.947 176.870 -0.030 0.000 1.083 333 L CA 1.027 55.892 54.840 0.042 0.000 0.752 333 L CB -0.264 41.769 42.059 -0.044 0.000 0.899 333 L HN 0.228 nan 8.230 nan 0.000 0.433 334 M N -0.922 118.623 119.600 -0.092 0.000 2.117 334 M HA -0.221 4.258 4.480 -0.002 0.000 0.262 334 M C 2.269 178.331 176.300 -0.396 0.000 1.065 334 M CA 1.727 56.885 55.300 -0.237 0.000 1.114 334 M CB -0.341 32.123 32.600 -0.227 0.000 1.361 334 M HN 0.210 nan 8.290 nan 0.000 0.408 335 L N -0.099 120.945 121.223 -0.297 0.000 2.083 335 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 335 L C 2.321 179.185 176.870 -0.009 0.000 1.083 335 L CA 1.172 55.888 54.840 -0.208 0.000 0.752 335 L CB -0.495 41.559 42.059 -0.009 0.000 0.899 335 L HN 0.275 nan 8.230 nan 0.000 0.433 336 I N -0.701 119.933 120.570 0.107 0.000 2.179 336 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 336 I C 2.463 178.589 176.117 0.015 0.000 1.088 336 I CA 1.649 63.027 61.300 0.130 0.000 1.357 336 I CB -0.436 37.663 38.000 0.164 0.000 1.051 336 I HN 0.269 nan 8.210 nan 0.000 0.409 337 T N 1.217 115.753 114.554 -0.029 0.000 2.746 337 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 337 T C 1.942 176.647 174.700 0.009 0.000 1.039 337 T CA 1.216 63.313 62.100 -0.005 0.000 1.142 337 T CB -0.362 68.494 68.868 -0.019 0.000 0.866 337 T HN 0.233 nan 8.240 nan 0.000 0.444 338 L N 0.087 121.217 121.223 -0.155 0.000 2.042 338 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 338 L C 2.702 179.519 176.870 -0.089 0.000 1.076 338 L CA 1.411 56.136 54.840 -0.190 0.000 0.749 338 L CB -0.541 41.259 42.059 -0.431 0.000 0.893 338 L HN 0.298 nan 8.230 nan 0.000 0.432 339 M N -0.699 118.853 119.600 -0.080 0.000 2.159 339 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 339 M C 2.202 178.459 176.300 -0.072 0.000 1.063 339 M CA 1.642 56.907 55.300 -0.059 0.000 1.110 339 M CB -0.209 32.385 32.600 -0.009 0.000 1.374 339 M HN 0.078 nan 8.290 nan 0.000 0.411 340 K N -0.676 119.665 120.400 -0.099 0.000 2.209 340 K HA -0.124 4.194 4.320 -0.002 0.000 0.204 340 K C 0.748 177.145 176.600 -0.339 0.000 1.048 340 K CA 0.814 56.963 56.287 -0.228 0.000 0.940 340 K CB -0.123 32.192 32.500 -0.308 0.000 0.729 340 K HN 0.496 nan 8.250 nan 0.000 0.451 341 H N -0.987 118.068 119.070 -0.024 0.000 2.472 341 H HA 0.250 4.804 4.556 -0.002 0.000 0.287 341 H C 0.931 176.263 175.328 0.007 0.000 1.112 341 H CA -0.030 56.020 56.048 0.003 0.000 1.021 341 H CB 0.656 30.427 29.762 0.014 0.000 1.635 341 H HN 0.141 nan 8.280 nan 0.000 0.559 342 A N 1.081 123.927 122.820 0.044 0.000 2.172 342 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 342 A C 2.021 179.635 177.584 0.050 0.000 1.154 342 A CA 1.210 53.258 52.037 0.018 0.000 0.701 342 A CB -0.081 18.901 19.000 -0.029 0.000 0.789 342 A HN 0.435 nan 8.150 nan 0.000 0.465 343 D N -0.820 119.631 120.400 0.085 0.000 2.224 343 D HA -0.133 4.505 4.640 -0.002 0.000 0.205 343 D C 1.685 178.117 176.300 0.221 0.000 0.965 343 D CA 0.822 54.895 54.000 0.123 0.000 0.852 343 D CB -0.205 40.662 40.800 0.112 0.000 0.947 343 D HN 0.315 nan 8.370 nan 0.000 0.494 344 R N -0.094 120.546 120.500 0.232 0.000 2.225 344 R HA 0.348 4.687 4.340 -0.002 0.000 0.194 344 R C 0.791 177.274 176.300 0.305 0.000 0.949 344 R CA -0.177 56.115 56.100 0.321 0.000 1.088 344 R CB 0.377 30.798 30.300 0.201 0.000 1.106 344 R HN 0.227 nan 8.270 nan 0.000 0.566 345 I N 2.898 123.583 120.570 0.191 0.000 2.363 345 I HA 0.061 4.230 4.170 -0.002 0.000 0.292 345 I C 1.050 177.210 176.117 0.071 0.000 1.075 345 I CA 0.168 61.552 61.300 0.140 0.000 1.333 345 I CB 0.747 38.809 38.000 0.103 0.000 1.415 345 I HN -0.231 nan 8.210 nan 0.000 0.502 346 K N 6.121 126.564 120.400 0.072 0.000 2.399 346 K HA 0.440 4.759 4.320 -0.002 0.000 0.196 346 K C 0.185 176.734 176.600 -0.085 0.000 1.103 346 K CA 0.477 56.755 56.287 -0.014 0.000 0.986 346 K CB 1.052 33.562 32.500 0.017 0.000 0.952 346 K HN 0.475 nan 8.250 nan 0.000 0.541 347 I N 0.620 121.121 120.570 -0.115 0.000 2.582 347 I HA 0.460 4.628 4.170 -0.002 0.000 0.292 347 I C -1.034 175.082 176.117 -0.001 0.000 1.066 347 I CA -1.102 60.124 61.300 -0.124 0.000 1.053 347 I CB 2.301 40.133 38.000 -0.280 0.000 1.241 347 I HN -0.175 nan 8.210 nan 0.000 0.421 348 A N 4.282 127.142 122.820 0.066 0.000 2.520 348 A HA 0.792 5.111 4.320 -0.002 0.000 0.298 348 A C -1.530 176.256 177.584 0.336 0.000 1.051 348 A CA -0.432 51.747 52.037 0.237 0.000 0.690 348 A CB 1.638 20.730 19.000 0.153 0.000 1.281 348 A HN 0.737 nan 8.150 nan 0.000 0.402 349 C N 1.981 121.527 119.300 0.410 0.000 2.346 349 C HA 0.557 5.015 4.460 -0.002 0.000 0.326 349 C C -0.068 174.903 174.990 -0.032 0.000 1.224 349 C CA -0.521 58.638 59.018 0.236 0.000 1.408 349 C CB 0.342 28.150 27.740 0.114 0.000 2.089 349 C HN 0.906 nan 8.230 nan 0.000 0.456 350 L N 3.919 124.993 121.223 -0.247 0.000 2.477 350 L HA 0.493 4.831 4.340 -0.002 0.000 0.272 350 L C 0.474 177.097 176.870 -0.411 0.000 1.157 350 L CA 0.567 54.891 54.840 -0.861 0.000 0.889 350 L CB 0.324 41.912 42.059 -0.784 0.000 1.158 350 L HN 0.813 nan 8.230 nan 0.000 0.473 351 A N 6.349 128.975 122.820 -0.323 0.000 2.253 351 A HA 0.629 4.948 4.320 -0.002 0.000 0.316 351 A C -0.200 177.292 177.584 -0.153 0.000 1.327 351 A CA -0.471 51.554 52.037 -0.019 0.000 0.917 351 A CB 0.338 19.515 19.000 0.294 0.000 1.162 351 A HN 0.877 nan 8.150 nan 0.000 0.535 352 Q N 0.909 120.547 119.800 -0.271 0.000 3.274 352 Q HA 0.394 4.733 4.340 -0.002 0.000 0.303 352 Q C 0.161 175.964 176.000 -0.329 0.000 1.005 352 Q CA -0.990 54.615 55.803 -0.330 0.000 0.831 352 Q CB 0.562 28.980 28.738 -0.533 0.000 1.538 352 Q HN 0.539 nan 8.270 nan 0.000 0.481 353 L N 0.252 121.289 121.223 -0.310 0.000 2.341 353 L HA 0.262 4.601 4.340 -0.002 0.000 0.214 353 L C -0.215 176.510 176.870 -0.242 0.000 1.115 353 L CA 1.215 55.903 54.840 -0.253 0.000 0.820 353 L CB 0.589 42.571 42.059 -0.127 0.000 0.944 353 L HN 0.396 nan 8.230 nan 0.000 0.452 354 I N -0.148 120.262 120.570 -0.268 0.000 2.538 354 I HA 0.042 4.210 4.170 -0.002 0.000 0.248 354 I C 0.041 175.979 176.117 -0.299 0.000 1.403 354 I CA -0.254 60.892 61.300 -0.258 0.000 1.312 354 I CB 0.325 38.183 38.000 -0.238 0.000 1.684 354 I HN -0.021 nan 8.210 nan 0.000 0.417 355 N N 1.681 120.208 118.700 -0.289 0.000 2.119 355 N HA -0.194 4.544 4.740 -0.002 0.000 0.218 355 N C 0.497 175.823 175.510 -0.306 0.000 0.582 355 N CA 1.876 54.755 53.050 -0.285 0.000 3.971 355 N CB -0.602 37.733 38.487 -0.253 0.000 0.769 355 N HN 0.400 nan 8.380 nan 0.000 0.281 356 V N 4.233 123.929 119.914 -0.363 0.000 2.439 356 V HA 0.162 4.281 4.120 -0.002 0.000 0.271 356 V C 1.264 177.107 176.094 -0.418 0.000 1.040 356 V CA 0.276 62.310 62.300 -0.442 0.000 1.002 356 V CB -0.353 31.141 31.823 -0.549 0.000 1.000 356 V HN 0.402 nan 8.190 nan 0.000 0.477 357 I N 2.943 123.269 120.570 -0.406 0.000 3.088 357 I HA -0.214 3.955 4.170 -0.002 0.000 0.126 357 I C 0.206 176.288 176.117 -0.058 0.000 0.929 357 I CA 0.753 61.913 61.300 -0.234 0.000 2.771 357 I CB -1.256 36.500 38.000 -0.407 0.000 0.874 357 I HN 0.613 nan 8.210 nan 0.000 0.349 358 A N 5.400 128.223 122.820 0.005 0.000 2.413 358 A HA 0.923 5.242 4.320 -0.002 0.000 0.307 358 A C -1.755 175.776 177.584 -0.089 0.000 1.087 358 A CA -1.298 50.659 52.037 -0.132 0.000 0.750 358 A CB 1.550 20.406 19.000 -0.239 0.000 1.296 358 A HN 0.338 nan 8.150 nan 0.000 0.423 359 P HA 0.123 nan 4.420 nan 0.000 0.231 359 P C -0.056 177.172 177.300 -0.119 0.000 1.168 359 P CA 0.872 63.873 63.100 -0.165 0.000 0.779 359 P CB 0.170 31.691 31.700 -0.299 0.000 0.844 360 I N 0.111 120.555 120.570 -0.210 0.000 2.389 360 I HA 0.281 4.449 4.170 -0.002 0.000 0.288 360 I C -0.567 175.297 176.117 -0.421 0.000 0.999 360 I CA -1.000 60.139 61.300 -0.268 0.000 1.129 360 I CB 2.658 40.577 38.000 -0.134 0.000 1.288 360 I HN -0.382 nan 8.210 nan 0.000 0.444 361 V N 4.305 123.800 119.914 -0.698 0.000 2.531 361 V HA 0.451 4.570 4.120 -0.002 0.000 0.301 361 V C 0.106 175.872 176.094 -0.546 0.000 1.034 361 V CA -0.600 61.264 62.300 -0.727 0.000 0.865 361 V CB 2.189 33.340 31.823 -1.121 0.000 0.995 361 V HN 0.833 nan 8.190 nan 0.000 0.424 362 T N 0.300 114.705 114.554 -0.248 0.000 2.875 362 T HA 0.454 4.802 4.350 -0.002 0.000 0.284 362 T C 0.704 175.412 174.700 0.014 0.000 0.995 362 T CA -0.559 61.494 62.100 -0.077 0.000 1.060 362 T CB 2.161 70.990 68.868 -0.064 0.000 0.967 362 T HN 0.496 nan 8.240 nan 0.000 0.476 363 E N 1.493 121.760 120.200 0.113 0.000 1.995 363 E HA 0.003 4.352 4.350 -0.002 0.000 0.207 363 E C 0.639 177.268 176.600 0.049 0.000 1.016 363 E CA 1.162 57.639 56.400 0.129 0.000 0.865 363 E CB 0.017 29.780 29.700 0.104 0.000 0.797 363 E HN 0.680 nan 8.360 nan 0.000 0.491 364 R N -1.094 119.418 120.500 0.021 0.000 3.791 364 R HA -0.045 4.293 4.340 -0.002 0.000 0.261 364 R C -1.342 174.956 176.300 -0.004 0.000 0.979 364 R CA 0.176 56.275 56.100 -0.001 0.000 1.020 364 R CB -0.067 30.231 30.300 -0.004 0.000 1.256 364 R HN 0.319 nan 8.270 nan 0.000 0.563 365 N N 0.623 119.317 118.700 -0.010 0.000 2.832 365 N HA -0.225 4.514 4.740 -0.002 0.000 0.275 365 N C 0.575 176.078 175.510 -0.011 0.000 0.975 365 N CA 1.394 54.438 53.050 -0.011 0.000 0.872 365 N CB -0.524 37.956 38.487 -0.011 0.000 0.922 365 N HN 0.864 nan 8.380 nan 0.000 0.587 366 G N -2.500 106.295 108.800 -0.008 0.000 4.207 366 G HA2 0.465 4.423 3.960 -0.002 0.000 0.222 366 G HA3 0.465 4.423 3.960 -0.002 0.000 0.222 366 G C 0.064 174.960 174.900 -0.008 0.000 0.850 366 G CA -0.038 45.054 45.100 -0.013 0.000 1.149 366 G HN 0.983 nan 8.290 nan 0.000 0.751 367 G N -1.808 106.995 108.800 0.005 0.000 2.320 367 G HA2 0.630 4.589 3.960 -0.002 0.000 0.297 367 G HA3 0.630 4.589 3.960 -0.002 0.000 0.297 367 G C 0.243 175.170 174.900 0.044 0.000 1.344 367 G CA 1.013 46.125 45.100 0.021 0.000 0.851 367 G HN 1.317 nan 8.290 nan 0.000 0.567 368 A N -0.938 121.933 122.820 0.086 0.000 1.983 368 A HA 0.981 5.300 4.320 -0.002 0.000 0.207 368 A C 1.342 178.979 177.584 0.088 0.000 1.412 368 A CA 2.139 54.225 52.037 0.081 0.000 0.750 368 A CB -0.514 18.536 19.000 0.082 0.000 1.047 368 A HN 2.956 nan 8.150 nan 0.000 0.504 369 A N -2.589 120.323 122.820 0.154 0.000 2.435 369 A HA 0.338 4.657 4.320 -0.002 0.000 0.686 369 A C -0.325 177.392 177.584 0.221 0.000 0.138 369 A CA 0.320 52.412 52.037 0.093 0.000 0.024 369 A CB -1.566 17.437 19.000 0.006 0.000 3.974 369 A HN 2.472 nan 8.150 nan 0.000 0.548 370 W N 1.539 122.777 121.300 -0.103 0.000 4.038 370 W HA 0.382 5.040 4.660 -0.002 0.000 0.272 370 W C -1.520 174.901 176.519 -0.163 0.000 1.142 370 W CA -0.622 56.648 57.345 -0.126 0.000 1.186 370 W CB -0.248 29.159 29.460 -0.088 0.000 1.100 370 W HN 1.236 nan 8.180 nan 0.000 0.564 371 R N 3.741 124.221 120.500 -0.033 0.000 2.297 371 R HA 0.338 4.676 4.340 -0.002 0.000 0.308 371 R C 0.690 177.005 176.300 0.026 0.000 1.029 371 R CA -0.704 55.205 56.100 -0.317 0.000 0.929 371 R CB 1.928 31.696 30.300 -0.887 0.000 1.046 371 R HN 0.384 nan 8.270 nan 0.000 0.461 372 Q N 0.441 120.201 119.800 -0.066 0.000 2.316 372 Q HA 0.041 4.379 4.340 -0.002 0.000 0.215 372 Q C 1.369 177.486 176.000 0.194 0.000 1.020 372 Q CA 0.158 56.065 55.803 0.173 0.000 0.970 372 Q CB 0.959 29.783 28.738 0.142 0.000 1.187 372 Q HN 0.753 nan 8.270 nan 0.000 0.546 373 T N -2.220 112.501 114.554 0.279 0.000 2.759 373 T HA -0.173 4.175 4.350 -0.002 0.000 0.269 373 T C 1.795 176.593 174.700 0.164 0.000 1.042 373 T CA 1.838 64.105 62.100 0.280 0.000 1.140 373 T CB -0.526 68.531 68.868 0.315 0.000 0.864 373 T HN 0.679 nan 8.240 nan 0.000 0.455 374 I N -2.048 118.538 120.570 0.027 0.000 3.001 374 I HA 0.189 4.357 4.170 -0.002 0.000 0.268 374 I C 2.140 178.186 176.117 -0.119 0.000 1.267 374 I CA 0.381 61.604 61.300 -0.129 0.000 1.472 374 I CB -0.835 36.925 38.000 -0.400 0.000 1.089 374 I HN 0.064 nan 8.210 nan 0.000 0.468 375 F N 1.878 121.668 119.950 -0.266 0.000 2.095 375 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 375 F C 2.045 177.642 175.800 -0.338 0.000 1.104 375 F CA 1.805 59.575 58.000 -0.383 0.000 1.232 375 F CB -0.402 38.252 39.000 -0.577 0.000 0.987 375 F HN 0.006 nan 8.300 nan 0.000 0.475 376 Y N -0.035 120.355 120.300 0.151 0.000 2.220 376 Y HA 0.005 4.553 4.550 -0.003 0.000 0.291 376 Y C -0.493 175.165 175.900 -0.403 0.000 1.129 376 Y CA 0.752 58.805 58.100 -0.079 0.000 1.161 376 Y CB -2.391 36.072 38.460 0.005 0.000 0.997 376 Y HN 0.106 nan 8.280 nan 0.000 0.522 377 P HA -0.197 nan 4.420 nan 0.000 0.216 377 P C 1.550 178.568 177.300 -0.470 0.000 1.150 377 P CA 1.469 64.006 63.100 -0.938 0.000 0.837 377 P CB -0.220 30.823 31.700 -1.094 0.000 0.786 378 F N -0.489 119.243 119.950 -0.363 0.000 2.075 378 F HA -0.144 4.382 4.527 -0.002 0.000 0.297 378 F C 2.396 178.041 175.800 -0.259 0.000 1.113 378 F CA 1.508 59.373 58.000 -0.225 0.000 1.218 378 F CB -0.706 38.135 39.000 -0.264 0.000 0.984 378 F HN -0.229 nan 8.300 nan 0.000 0.472 379 M N -0.538 119.012 119.600 -0.082 0.000 2.080 379 M HA -0.284 4.195 4.480 -0.002 0.000 0.260 379 M C 2.357 178.593 176.300 -0.105 0.000 1.068 379 M CA 1.878 57.092 55.300 -0.144 0.000 1.109 379 M CB -0.650 31.866 32.600 -0.139 0.000 1.342 379 M HN 0.218 nan 8.290 nan 0.000 0.405 380 H N -0.160 118.939 119.070 0.048 0.000 2.321 380 H HA -0.034 4.520 4.556 -0.002 0.000 0.300 380 H C 2.148 177.492 175.328 0.027 0.000 1.087 380 H CA 1.787 57.916 56.048 0.134 0.000 1.319 380 H CB -0.854 29.132 29.762 0.374 0.000 1.379 380 H HN 0.517 nan 8.280 nan 0.000 0.501 381 A N 0.142 122.998 122.820 0.060 0.000 1.877 381 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 381 A C 2.760 180.048 177.584 -0.494 0.000 1.186 381 A CA 2.055 54.153 52.037 0.101 0.000 0.620 381 A CB -0.837 18.230 19.000 0.113 0.000 0.822 381 A HN 0.411 nan 8.150 nan 0.000 0.443 382 S N -0.940 114.255 115.700 -0.841 0.000 2.383 382 S HA -0.151 4.317 4.470 -0.002 0.000 0.227 382 S C 2.082 176.328 174.600 -0.590 0.000 1.026 382 S CA 1.829 59.337 58.200 -1.153 0.000 0.981 382 S CB -0.254 62.610 63.200 -0.559 0.000 0.818 382 S HN 0.604 nan 8.310 nan 0.000 0.472 383 K N -1.017 119.141 120.400 -0.402 0.000 2.044 383 K HA 0.003 4.322 4.320 -0.002 0.000 0.204 383 K C 1.089 177.480 176.600 -0.349 0.000 1.049 383 K CA 1.188 57.215 56.287 -0.433 0.000 0.945 383 K CB -0.137 31.963 32.500 -0.667 0.000 0.724 383 K HN 0.472 nan 8.250 nan 0.000 0.440 384 Y N -0.951 119.416 120.300 0.112 0.000 2.458 384 Y HA 0.278 4.827 4.550 -0.003 0.000 0.256 384 Y C 1.393 177.397 175.900 0.173 0.000 1.159 384 Y CA -0.009 58.200 58.100 0.182 0.000 1.261 384 Y CB 0.738 39.372 38.460 0.290 0.000 1.119 384 Y HN 0.070 nan 8.280 nan 0.000 0.524 385 G N 0.994 109.941 108.800 0.244 0.000 3.678 385 G HA2 0.147 4.105 3.960 -0.002 0.000 0.287 385 G HA3 0.147 4.105 3.960 -0.002 0.000 0.287 385 G C 0.167 175.177 174.900 0.183 0.000 1.280 385 G CA -0.419 44.789 45.100 0.179 0.000 1.118 385 G HN -0.105 nan 8.290 nan 0.000 0.563 386 R N 0.625 121.186 120.500 0.102 0.000 2.265 386 R HA 0.701 5.040 4.340 -0.002 0.000 0.328 386 R C 0.403 176.720 176.300 0.027 0.000 0.969 386 R CA 0.250 56.403 56.100 0.088 0.000 0.832 386 R CB 1.369 31.701 30.300 0.054 0.000 1.139 386 R HN 0.379 nan 8.270 nan 0.000 0.457 387 G N 2.384 111.192 108.800 0.013 0.000 2.384 387 G HA2 0.027 3.986 3.960 -0.002 0.000 0.113 387 G HA3 0.027 3.986 3.960 -0.002 0.000 0.113 387 G C -1.308 173.579 174.900 -0.021 0.000 1.224 387 G CA -0.871 44.207 45.100 -0.037 0.000 1.126 387 G HN 0.361 nan 8.290 nan 0.000 0.461 388 I N 1.448 122.008 120.570 -0.017 0.000 2.389 388 I HA 0.461 4.630 4.170 -0.002 0.000 0.288 388 I C 0.208 176.347 176.117 0.036 0.000 0.999 388 I CA -1.026 60.289 61.300 0.026 0.000 1.129 388 I CB 1.971 40.014 38.000 0.071 0.000 1.288 388 I HN 0.286 nan 8.210 nan 0.000 0.444 389 V N 6.940 126.861 119.914 0.010 0.000 2.572 389 V HA 0.118 4.237 4.120 -0.002 0.000 0.291 389 V C 0.155 176.254 176.094 0.008 0.000 1.039 389 V CA -0.256 62.035 62.300 -0.015 0.000 1.055 389 V CB 0.729 32.530 31.823 -0.038 0.000 0.969 389 V HN 0.338 nan 8.190 nan 0.000 0.482 390 L N 3.828 125.045 121.223 -0.009 0.000 2.334 390 L HA 0.411 4.749 4.340 -0.002 0.000 0.275 390 L C 0.360 177.193 176.870 -0.062 0.000 1.036 390 L CA -0.240 54.601 54.840 0.002 0.000 0.807 390 L CB 1.222 43.284 42.059 0.005 0.000 1.231 390 L HN 0.566 nan 8.230 nan 0.000 0.438 391 Q N 4.430 124.172 119.800 -0.096 0.000 2.239 391 Q HA 0.060 4.398 4.340 -0.002 0.000 0.286 391 Q C -2.002 173.855 176.000 -0.239 0.000 1.102 391 Q CA -1.003 54.661 55.803 -0.230 0.000 0.936 391 Q CB 0.521 28.956 28.738 -0.506 0.000 1.127 391 Q HN 0.249 nan 8.270 nan 0.000 0.380 392 P HA 0.066 nan 4.420 nan 0.000 0.244 392 P C -0.353 176.855 177.300 -0.154 0.000 1.769 392 P CA -0.091 62.923 63.100 -0.144 0.000 1.102 392 P CB 0.085 31.719 31.700 -0.111 0.000 1.937 393 V N 5.364 125.164 119.914 -0.190 0.000 2.508 393 V HA 0.243 4.361 4.120 -0.002 0.000 0.281 393 V C 0.628 176.667 176.094 -0.092 0.000 1.041 393 V CA 0.016 62.224 62.300 -0.155 0.000 1.016 393 V CB 0.624 32.333 31.823 -0.190 0.000 0.984 393 V HN 0.411 nan 8.190 nan 0.000 0.478 394 I N 5.271 125.801 120.570 -0.068 0.000 2.722 394 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 394 I C -1.097 175.002 176.117 -0.030 0.000 1.267 394 I CA -0.556 60.717 61.300 -0.046 0.000 1.036 394 I CB 2.179 40.151 38.000 -0.047 0.000 1.281 394 I HN 0.661 nan 8.210 nan 0.000 0.423 395 N N 4.270 122.959 118.700 -0.018 0.000 2.577 395 N HA 0.373 5.112 4.740 -0.002 0.000 0.275 395 N C -1.646 173.863 175.510 -0.001 0.000 1.091 395 N CA -0.222 52.822 53.050 -0.009 0.000 0.843 395 N CB 1.491 39.974 38.487 -0.006 0.000 1.295 395 N HN 0.492 nan 8.380 nan 0.000 0.530 396 S N 3.040 118.743 115.700 0.004 0.000 2.532 396 S HA 0.669 5.137 4.470 -0.002 0.000 0.301 396 S C -2.596 172.020 174.600 0.026 0.000 1.083 396 S CA -1.441 56.769 58.200 0.016 0.000 1.025 396 S CB 0.878 64.089 63.200 0.018 0.000 1.056 396 S HN 0.274 nan 8.310 nan 0.000 0.494 397 P HA 0.208 nan 4.420 nan 0.000 0.268 397 P C -0.919 176.425 177.300 0.073 0.000 1.208 397 P CA -0.052 63.080 63.100 0.053 0.000 0.777 397 P CB 0.286 32.023 31.700 0.062 0.000 0.875 398 L N 2.539 123.802 121.223 0.067 0.000 2.331 398 L HA 0.634 4.973 4.340 -0.002 0.000 0.268 398 L C 0.527 177.473 176.870 0.127 0.000 1.015 398 L CA -0.815 54.053 54.840 0.047 0.000 0.807 398 L CB 1.202 43.262 42.059 0.002 0.000 1.293 398 L HN 0.599 nan 8.230 nan 0.000 0.451 399 H N -1.651 117.437 119.070 0.030 0.000 3.046 399 H HA 0.435 4.990 4.556 -0.002 0.000 0.363 399 H C -1.977 173.378 175.328 0.044 0.000 1.203 399 H CA -0.916 55.157 56.048 0.040 0.000 1.169 399 H CB 1.907 31.698 29.762 0.048 0.000 1.851 399 H HN 0.412 nan 8.280 nan 0.000 0.546 400 D N 2.048 122.519 120.400 0.118 0.000 2.175 400 D HA 0.309 4.948 4.640 -0.002 0.000 0.248 400 D C 0.643 177.049 176.300 0.177 0.000 1.047 400 D CA 0.087 54.136 54.000 0.081 0.000 0.883 400 D CB 2.216 43.059 40.800 0.071 0.000 1.180 400 D HN 0.724 nan 8.370 nan 0.000 0.438 401 T N -2.752 111.893 114.554 0.152 0.000 2.870 401 T HA 0.334 4.683 4.350 -0.002 0.000 0.277 401 T C 1.410 176.185 174.700 0.125 0.000 1.000 401 T CA -0.317 61.888 62.100 0.175 0.000 0.982 401 T CB 0.904 69.894 68.868 0.203 0.000 1.249 401 T HN 0.186 nan 8.240 nan 0.000 0.589 402 S N 0.121 115.890 115.700 0.114 0.000 2.399 402 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 402 S C 1.334 175.955 174.600 0.036 0.000 1.022 402 S CA 0.772 59.014 58.200 0.071 0.000 0.983 402 S CB -0.563 62.676 63.200 0.066 0.000 0.803 402 S HN 0.761 nan 8.310 nan 0.000 0.480 403 K N -0.200 120.219 120.400 0.031 0.000 2.483 403 K HA 0.318 4.637 4.320 -0.002 0.000 0.206 403 K C -0.838 175.555 176.600 -0.345 0.000 1.086 403 K CA -0.133 56.078 56.287 -0.126 0.000 1.052 403 K CB 0.695 33.102 32.500 -0.156 0.000 0.904 403 K HN 0.456 nan 8.250 nan 0.000 0.557 404 H N 0.111 119.184 119.070 0.004 0.000 2.821 404 H HA 0.329 4.884 4.556 -0.002 0.000 0.373 404 H C -0.951 174.362 175.328 -0.024 0.000 1.165 404 H CA -0.715 55.323 56.048 -0.016 0.000 1.154 404 H CB 1.815 31.555 29.762 -0.036 0.000 1.765 404 H HN -0.063 nan 8.280 nan 0.000 0.549 405 E N 0.957 121.210 120.200 0.089 0.000 2.227 405 E HA 0.191 4.539 4.350 -0.002 0.000 0.268 405 E C -0.824 175.771 176.600 -0.007 0.000 0.907 405 E CA -0.890 55.527 56.400 0.029 0.000 0.786 405 E CB 1.588 31.300 29.700 0.020 0.000 1.191 405 E HN 0.605 nan 8.360 nan 0.000 0.411 406 D N 0.519 120.897 120.400 -0.038 0.000 2.686 406 D HA -0.141 4.497 4.640 -0.002 0.000 0.235 406 D C -0.591 175.638 176.300 -0.118 0.000 1.160 406 D CA 0.616 54.580 54.000 -0.060 0.000 0.645 406 D CB -1.434 39.352 40.800 -0.022 0.000 1.039 406 D HN 0.062 nan 8.370 nan 0.000 0.423 407 V N 1.032 120.791 119.914 -0.258 0.000 2.488 407 V HA 0.190 4.309 4.120 -0.002 0.000 0.277 407 V C 1.450 177.341 176.094 -0.338 0.000 1.046 407 V CA -0.296 61.792 62.300 -0.353 0.000 0.986 407 V CB 1.232 32.727 31.823 -0.547 0.000 0.989 407 V HN 0.393 nan 8.190 nan 0.000 0.475 408 T N 0.664 115.135 114.554 -0.138 0.000 2.902 408 T HA 0.051 4.399 4.350 -0.002 0.000 0.301 408 T C 0.658 175.395 174.700 0.062 0.000 1.012 408 T CA -0.417 61.664 62.100 -0.032 0.000 1.151 408 T CB 0.674 69.533 68.868 -0.016 0.000 0.946 408 T HN 0.633 nan 8.240 nan 0.000 0.542 409 D N 1.301 121.789 120.400 0.146 0.000 2.117 409 D HA 0.064 4.703 4.640 -0.002 0.000 0.198 409 D C 0.468 176.828 176.300 0.100 0.000 0.982 409 D CA 0.846 54.962 54.000 0.193 0.000 0.828 409 D CB -0.126 40.763 40.800 0.149 0.000 0.967 409 D HN 0.520 nan 8.370 nan 0.000 0.464 410 I N 0.556 121.163 120.570 0.060 0.000 2.353 410 I HA 0.189 4.358 4.170 -0.002 0.000 0.293 410 I C -0.462 175.668 176.117 0.022 0.000 0.992 410 I CA -0.513 60.808 61.300 0.036 0.000 1.268 410 I CB 1.611 39.623 38.000 0.021 0.000 1.387 410 I HN -0.276 nan 8.210 nan 0.000 0.478 411 E N 4.524 124.737 120.200 0.023 0.000 2.185 411 E HA 0.639 4.988 4.350 -0.002 0.000 0.261 411 E C -1.370 175.240 176.600 0.017 0.000 0.879 411 E CA -0.232 56.176 56.400 0.015 0.000 0.756 411 E CB 1.291 31.003 29.700 0.018 0.000 1.152 411 E HN 0.421 nan 8.360 nan 0.000 0.416 412 S N 2.864 118.564 115.700 -0.000 0.000 2.546 412 S HA 0.802 5.270 4.470 -0.002 0.000 0.274 412 S C -1.595 172.988 174.600 -0.028 0.000 1.121 412 S CA -0.534 57.661 58.200 -0.008 0.000 0.887 412 S CB 1.013 64.200 63.200 -0.022 0.000 1.094 412 S HN 0.398 nan 8.310 nan 0.000 0.474 413 V N 0.911 120.802 119.914 -0.038 0.000 2.888 413 V HA 0.972 5.090 4.120 -0.002 0.000 0.309 413 V C -0.285 175.718 176.094 -0.151 0.000 1.114 413 V CA -1.006 61.240 62.300 -0.090 0.000 0.940 413 V CB 1.135 32.900 31.823 -0.096 0.000 1.021 413 V HN 1.128 nan 8.190 nan 0.000 0.426 414 A N 4.477 127.213 122.820 -0.141 0.000 2.318 414 A HA 0.960 5.278 4.320 -0.002 0.000 0.324 414 A C -0.555 176.943 177.584 -0.143 0.000 1.170 414 A CA -0.586 51.360 52.037 -0.152 0.000 0.810 414 A CB 1.008 19.954 19.000 -0.089 0.000 1.198 414 A HN 1.749 nan 8.150 nan 0.000 0.484 415 I N -0.142 120.317 120.570 -0.185 0.000 2.474 415 I HA 0.666 4.835 4.170 -0.002 0.000 0.294 415 I C -1.066 175.064 176.117 0.022 0.000 1.005 415 I CA -0.798 60.445 61.300 -0.094 0.000 1.113 415 I CB 1.565 39.473 38.000 -0.154 0.000 1.289 415 I HN 0.558 nan 8.210 nan 0.000 0.436 416 Y N 6.551 126.815 120.300 -0.059 0.000 2.385 416 Y HA 0.487 5.036 4.550 -0.002 0.000 0.341 416 Y C -0.665 175.228 175.900 -0.012 0.000 0.965 416 Y CA -0.984 57.098 58.100 -0.030 0.000 1.180 416 Y CB 0.682 39.134 38.460 -0.014 0.000 1.139 416 Y HN 0.762 nan 8.280 nan 0.000 0.502 417 N N 4.907 123.444 118.700 -0.272 0.000 2.439 417 N HA 0.043 4.781 4.740 -0.002 0.000 0.249 417 N C 0.320 175.488 175.510 -0.570 0.000 1.003 417 N CA 0.028 52.874 53.050 -0.339 0.000 0.942 417 N CB 1.179 39.597 38.487 -0.115 0.000 1.115 417 N HN 0.936 nan 8.380 nan 0.000 0.505 418 E N 2.541 122.349 120.200 -0.654 0.000 2.474 418 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 418 E C 0.333 176.791 176.600 -0.236 0.000 1.039 418 E CA 0.631 56.616 56.400 -0.692 0.000 0.881 418 E CB 0.256 29.601 29.700 -0.592 0.000 0.970 418 E HN 0.526 nan 8.360 nan 0.000 0.486 419 E N -0.128 119.972 120.200 -0.168 0.000 2.660 419 E HA 0.255 4.604 4.350 -0.002 0.000 0.216 419 E C 0.422 176.995 176.600 -0.046 0.000 0.986 419 E CA 0.081 56.435 56.400 -0.077 0.000 1.037 419 E CB 0.353 30.014 29.700 -0.065 0.000 1.041 419 E HN 0.095 nan 8.360 nan 0.000 0.480 420 K N -0.047 120.323 120.400 -0.051 0.000 2.608 420 K HA 0.101 4.420 4.320 -0.002 0.000 0.214 420 K C -0.643 175.962 176.600 0.009 0.000 1.469 420 K CA 0.061 56.340 56.287 -0.014 0.000 1.012 420 K CB 0.883 33.376 32.500 -0.012 0.000 1.211 420 K HN -0.009 nan 8.250 nan 0.000 0.627 421 E N 2.047 122.253 120.200 0.009 0.000 2.183 421 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 421 E C -1.069 175.595 176.600 0.108 0.000 1.364 421 E CA 0.888 57.342 56.400 0.091 0.000 0.700 421 E CB -0.906 28.854 29.700 0.099 0.000 1.106 421 E HN 0.310 nan 8.360 nan 0.000 0.347 422 E N -0.418 119.834 120.200 0.086 0.000 2.266 422 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 422 E C -0.794 175.890 176.600 0.140 0.000 0.879 422 E CA -0.888 55.563 56.400 0.086 0.000 0.762 422 E CB 2.460 32.188 29.700 0.047 0.000 1.199 422 E HN -0.047 nan 8.360 nan 0.000 0.422 423 V N 1.939 121.915 119.914 0.103 0.000 2.495 423 V HA 0.432 4.551 4.120 -0.002 0.000 0.298 423 V C -0.504 175.582 176.094 -0.014 0.000 1.031 423 V CA -0.579 61.770 62.300 0.083 0.000 0.871 423 V CB 2.043 33.903 31.823 0.061 0.000 0.988 423 V HN 0.711 nan 8.190 nan 0.000 0.432 424 T N 5.769 120.296 114.554 -0.046 0.000 2.809 424 T HA 0.634 4.983 4.350 -0.002 0.000 0.284 424 T C -0.413 174.193 174.700 -0.156 0.000 0.992 424 T CA -0.176 61.877 62.100 -0.078 0.000 0.957 424 T CB 1.150 70.015 68.868 -0.004 0.000 0.942 424 T HN 0.374 nan 8.240 nan 0.000 0.439 425 I N 4.012 124.537 120.570 -0.075 0.000 2.312 425 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 425 I C -0.722 175.457 176.117 0.103 0.000 1.008 425 I CA -0.733 60.529 61.300 -0.065 0.000 1.226 425 I CB 0.712 38.674 38.000 -0.063 0.000 1.371 425 I HN 0.440 nan 8.210 nan 0.000 0.468 426 F N 5.298 125.122 119.950 -0.210 0.000 2.410 426 F HA 0.695 5.221 4.527 -0.002 0.000 0.349 426 F C 0.501 176.122 175.800 -0.298 0.000 1.117 426 F CA -1.476 56.303 58.000 -0.369 0.000 1.104 426 F CB 1.254 40.095 39.000 -0.265 0.000 1.122 426 F HN 0.386 nan 8.300 nan 0.000 0.483 427 A N 3.345 126.038 122.820 -0.212 0.000 2.422 427 A HA 0.817 5.136 4.320 -0.002 0.000 0.302 427 A C -1.555 175.969 177.584 -0.099 0.000 1.041 427 A CA -0.623 51.350 52.037 -0.107 0.000 0.708 427 A CB 1.591 20.551 19.000 -0.066 0.000 1.257 427 A HN 0.462 nan 8.150 nan 0.000 0.414 428 V N 1.734 121.656 119.914 0.012 0.000 2.735 428 V HA 0.589 4.708 4.120 -0.002 0.000 0.310 428 V C -0.456 175.673 176.094 0.059 0.000 1.061 428 V CA -0.600 61.744 62.300 0.074 0.000 0.913 428 V CB 2.227 34.140 31.823 0.149 0.000 1.005 428 V HN 0.965 nan 8.190 nan 0.000 0.428 429 N N 2.292 121.033 118.700 0.068 0.000 2.733 429 N HA 0.207 4.946 4.740 -0.002 0.000 0.271 429 N C 0.837 176.376 175.510 0.047 0.000 1.720 429 N CA -0.763 52.321 53.050 0.056 0.000 0.803 429 N CB 0.301 38.819 38.487 0.051 0.000 1.208 429 N HN 0.577 nan 8.380 nan 0.000 0.498 430 R N 0.087 120.608 120.500 0.035 0.000 2.616 430 R HA -0.268 4.071 4.340 -0.002 0.000 0.180 430 R C -0.248 176.017 176.300 -0.059 0.000 0.720 430 R CA 1.116 57.222 56.100 0.011 0.000 0.512 430 R CB -1.546 28.787 30.300 0.055 0.000 1.447 430 R HN 0.405 nan 8.270 nan 0.000 0.576 431 N N -0.059 118.602 118.700 -0.066 0.000 2.884 431 N HA 0.038 4.777 4.740 -0.002 0.000 0.211 431 N C 0.097 175.586 175.510 -0.036 0.000 1.442 431 N CA -0.177 52.784 53.050 -0.147 0.000 0.757 431 N CB 0.193 38.549 38.487 -0.218 0.000 1.461 431 N HN 0.221 nan 8.380 nan 0.000 0.557 432 I N 0.674 121.239 120.570 -0.008 0.000 5.405 432 I HA -0.379 3.790 4.170 -0.002 0.000 0.184 432 I C -0.683 175.386 176.117 -0.080 0.000 1.786 432 I CA 1.781 63.038 61.300 -0.071 0.000 1.490 432 I CB -1.309 36.570 38.000 -0.203 0.000 3.212 432 I HN 0.800 nan 8.210 nan 0.000 0.244 433 H N -0.483 118.588 119.070 0.002 0.000 3.943 433 H HA 0.296 4.851 4.556 -0.002 0.000 0.265 433 H C -0.130 175.200 175.328 0.003 0.000 1.133 433 H CA 0.320 56.367 56.048 -0.002 0.000 1.188 433 H CB 0.894 30.640 29.762 -0.026 0.000 1.486 433 H HN 0.379 nan 8.280 nan 0.000 0.795 434 E N 2.035 122.310 120.200 0.125 0.000 2.405 434 E HA 0.001 4.350 4.350 -0.002 0.000 0.262 434 E C -1.831 174.802 176.600 0.056 0.000 1.127 434 E CA -0.241 56.208 56.400 0.082 0.000 0.569 434 E CB 0.550 30.304 29.700 0.090 0.000 1.127 434 E HN 0.265 nan 8.360 nan 0.000 0.411 435 D N 2.577 123.004 120.400 0.046 0.000 2.414 435 D HA 0.235 4.874 4.640 -0.002 0.000 0.242 435 D C 0.688 177.004 176.300 0.027 0.000 1.129 435 D CA 0.532 54.553 54.000 0.036 0.000 0.885 435 D CB 0.998 41.814 40.800 0.026 0.000 1.198 435 D HN 0.358 nan 8.370 nan 0.000 0.437 436 I N -2.023 118.562 120.570 0.024 0.000 2.730 436 I HA 0.426 4.594 4.170 -0.002 0.000 0.298 436 I C -0.549 175.573 176.117 0.007 0.000 1.089 436 I CA -1.378 59.933 61.300 0.018 0.000 1.041 436 I CB 2.122 40.136 38.000 0.024 0.000 1.235 436 I HN 0.031 nan 8.210 nan 0.000 0.423 437 V N 6.218 126.133 119.914 0.001 0.000 2.406 437 V HA 0.396 4.514 4.120 -0.002 0.000 0.272 437 V C -0.588 175.502 176.094 -0.007 0.000 1.043 437 V CA -0.425 61.870 62.300 -0.010 0.000 0.915 437 V CB 1.309 33.125 31.823 -0.012 0.000 0.988 437 V HN 0.637 nan 8.190 nan 0.000 0.466 438 L N 8.136 129.351 121.223 -0.013 0.000 2.259 438 L HA 0.499 4.837 4.340 -0.002 0.000 0.288 438 L C -0.265 176.597 176.870 -0.013 0.000 1.051 438 L CA 0.241 55.075 54.840 -0.011 0.000 0.824 438 L CB 1.361 43.413 42.059 -0.011 0.000 1.206 438 L HN 0.524 nan 8.230 nan 0.000 0.429 439 V N 4.547 124.458 119.914 -0.005 0.000 2.356 439 V HA 0.263 4.381 4.120 -0.002 0.000 0.258 439 V C 0.455 176.552 176.094 0.005 0.000 1.065 439 V CA -0.171 62.130 62.300 0.002 0.000 0.935 439 V CB 0.345 32.171 31.823 0.005 0.000 1.061 439 V HN 0.842 nan 8.190 nan 0.000 0.484 440 S N 3.538 119.243 115.700 0.008 0.000 2.404 440 S HA 0.163 4.632 4.470 -0.002 0.000 0.309 440 S C 0.109 174.733 174.600 0.040 0.000 1.076 440 S CA -0.429 57.776 58.200 0.009 0.000 1.095 440 S CB 0.407 63.600 63.200 -0.012 0.000 0.972 440 S HN 0.803 nan 8.310 nan 0.000 0.484 441 D N 3.762 124.179 120.400 0.029 0.000 2.470 441 D HA 0.034 4.673 4.640 -0.002 0.000 0.226 441 D C -0.263 176.063 176.300 0.043 0.000 1.196 441 D CA -0.184 53.840 54.000 0.039 0.000 0.979 441 D CB 0.316 41.127 40.800 0.020 0.000 1.059 441 D HN 0.211 nan 8.370 nan 0.000 0.515 442 V N 4.988 124.952 119.914 0.084 0.000 2.421 442 V HA 0.077 4.196 4.120 -0.002 0.000 0.271 442 V C 1.230 177.354 176.094 0.050 0.000 1.031 442 V CA 0.055 62.401 62.300 0.078 0.000 1.032 442 V CB 0.683 32.599 31.823 0.155 0.000 1.009 442 V HN 0.388 nan 8.190 nan 0.000 0.477 443 R N 4.637 125.146 120.500 0.016 0.000 2.427 443 R HA 0.324 4.663 4.340 -0.002 0.000 0.262 443 R C 1.296 177.585 176.300 -0.019 0.000 0.943 443 R CA 0.799 56.900 56.100 0.001 0.000 1.081 443 R CB 0.237 30.542 30.300 0.009 0.000 1.166 443 R HN 0.801 nan 8.270 nan 0.000 0.534 444 G N -0.191 108.592 108.800 -0.028 0.000 2.682 444 G HA2 0.214 4.172 3.960 -0.002 0.000 0.221 444 G HA3 0.214 4.172 3.960 -0.002 0.000 0.221 444 G C -0.208 174.671 174.900 -0.036 0.000 1.386 444 G CA 0.398 45.463 45.100 -0.059 0.000 0.909 444 G HN 0.332 nan 8.290 nan 0.000 0.558 450 L N 3.847 125.045 121.223 -0.042 0.000 2.529 450 L HA 0.064 4.403 4.340 -0.002 0.000 0.287 450 L C -0.244 176.589 176.870 -0.062 0.000 1.241 450 L CA 0.838 55.590 54.840 -0.146 0.000 0.857 450 L CB 0.618 42.610 42.059 -0.112 0.000 1.113 450 L HN 0.905 nan 8.230 nan 0.000 0.504 451 L N 1.556 122.731 121.223 -0.079 0.000 2.769 451 L HA 0.342 4.681 4.340 -0.002 0.000 0.175 451 L C 0.010 176.848 176.870 -0.053 0.000 1.099 451 L CA 0.140 54.948 54.840 -0.053 0.000 0.876 451 L CB 0.366 42.386 42.059 -0.064 0.000 1.498 451 L HN 0.877 nan 8.230 nan 0.000 0.499 452 E N -1.288 118.862 120.200 -0.082 0.000 2.454 452 E HA 0.233 4.582 4.350 -0.002 0.000 0.279 452 E C -1.433 175.132 176.600 -0.058 0.000 1.029 452 E CA -0.712 55.649 56.400 -0.065 0.000 0.831 452 E CB 2.137 31.789 29.700 -0.080 0.000 1.405 452 E HN 0.126 nan 8.360 nan 0.000 0.463 453 H N 0.819 119.806 119.070 -0.139 0.000 2.866 453 H HA 0.432 4.986 4.556 -0.002 0.000 0.287 453 H C -1.182 174.055 175.328 -0.152 0.000 1.106 453 H CA -0.444 55.510 56.048 -0.156 0.000 1.396 453 H CB 0.334 30.021 29.762 -0.126 0.000 1.469 453 H HN 0.440 nan 8.280 nan 0.000 0.500 454 I N 5.016 125.300 120.570 -0.475 0.000 2.474 454 I HA 0.249 4.417 4.170 -0.002 0.000 0.287 454 I C -0.248 175.574 176.117 -0.492 0.000 1.048 454 I CA -0.655 60.408 61.300 -0.394 0.000 1.383 454 I CB 1.319 39.078 38.000 -0.403 0.000 1.412 454 I HN 0.310 nan 8.210 nan 0.000 0.531 455 V N 7.465 127.238 119.914 -0.236 0.000 2.914 455 V HA 0.579 4.697 4.120 -0.002 0.000 0.314 455 V C -1.311 174.824 176.094 0.068 0.000 1.084 455 V CA -0.711 61.516 62.300 -0.122 0.000 0.963 455 V CB 2.546 34.342 31.823 -0.045 0.000 1.025 455 V HN 0.518 nan 8.190 nan 0.000 0.432 456 L N 5.770 127.123 121.223 0.217 0.000 2.471 456 L HA 0.634 4.972 4.340 -0.002 0.000 0.263 456 L C -0.481 176.637 176.870 0.413 0.000 0.985 456 L CA 0.199 55.242 54.840 0.339 0.000 0.868 456 L CB 1.312 43.714 42.059 0.572 0.000 1.203 456 L HN 0.850 nan 8.230 nan 0.000 0.429 457 E N 2.319 122.591 120.200 0.119 0.000 2.433 457 E HA 0.619 4.967 4.350 -0.002 0.000 0.273 457 E C -1.503 174.712 176.600 -0.642 0.000 0.950 457 E CA -0.989 55.339 56.400 -0.119 0.000 0.796 457 E CB 2.792 32.479 29.700 -0.023 0.000 1.330 457 E HN 0.531 nan 8.360 nan 0.000 0.455 458 H N -0.962 117.509 119.070 -0.998 0.000 3.037 458 H HA 0.113 4.668 4.556 -0.003 0.000 0.336 458 H C -0.390 174.739 175.328 -0.330 0.000 1.323 458 H CA -0.384 55.256 56.048 -0.680 0.000 1.159 458 H CB 2.260 31.522 29.762 -0.834 0.000 1.882 458 H HN 0.606 nan 8.280 nan 0.000 0.535 459 Q N 0.591 120.242 119.800 -0.248 0.000 2.389 459 Q HA 0.009 4.348 4.340 -0.002 0.000 0.204 459 Q C -0.535 175.538 176.000 0.122 0.000 0.944 459 Q CA 0.782 56.558 55.803 -0.046 0.000 0.908 459 Q CB 0.528 29.206 28.738 -0.100 0.000 1.002 459 Q HN 0.448 nan 8.270 nan 0.000 0.493 460 D N -0.546 120.040 120.400 0.310 0.000 2.462 460 D HA 0.142 4.781 4.640 -0.002 0.000 0.245 460 D C 0.412 176.859 176.300 0.244 0.000 1.122 460 D CA -0.246 53.907 54.000 0.256 0.000 0.864 460 D CB 1.024 41.963 40.800 0.232 0.000 1.098 460 D HN 0.105 nan 8.370 nan 0.000 0.541 461 L N 2.687 124.079 121.223 0.282 0.000 2.265 461 L HA -0.053 4.286 4.340 -0.002 0.000 0.215 461 L C 1.956 179.005 176.870 0.298 0.000 1.117 461 L CA 0.787 55.867 54.840 0.399 0.000 0.782 461 L CB -0.129 42.105 42.059 0.292 0.000 0.914 461 L HN 0.258 nan 8.230 nan 0.000 0.441 462 K N -0.278 120.232 120.400 0.185 0.000 2.404 462 K HA 0.182 4.500 4.320 -0.002 0.000 0.194 462 K C 0.660 177.304 176.600 0.074 0.000 1.023 462 K CA -0.124 56.239 56.287 0.127 0.000 1.094 462 K CB 0.342 32.892 32.500 0.084 0.000 0.841 462 K HN 0.105 nan 8.250 nan 0.000 0.523 463 I N 2.223 122.813 120.570 0.032 0.000 2.754 463 I HA -0.038 4.131 4.170 -0.002 0.000 0.285 463 I C 0.444 176.547 176.117 -0.023 0.000 1.166 463 I CA 0.408 61.653 61.300 -0.092 0.000 1.417 463 I CB 0.280 38.017 38.000 -0.439 0.000 1.382 463 I HN 0.090 nan 8.210 nan 0.000 0.588 464 R N 4.484 124.967 120.500 -0.027 0.000 2.912 464 R HA 0.452 4.791 4.340 -0.002 0.000 0.262 464 R C -0.738 175.581 176.300 0.031 0.000 1.057 464 R CA -0.990 55.135 56.100 0.042 0.000 0.981 464 R CB 1.304 31.613 30.300 0.015 0.000 1.201 464 R HN 0.520 nan 8.270 nan 0.000 0.484 465 N N -0.113 118.654 118.700 0.111 0.000 2.482 465 N HA 0.423 5.162 4.740 -0.002 0.000 0.279 465 N C -0.608 174.711 175.510 -0.317 0.000 1.182 465 N CA -0.368 52.709 53.050 0.045 0.000 0.969 465 N CB 1.759 40.423 38.487 0.295 0.000 1.201 465 N HN 0.686 nan 8.380 nan 0.000 0.523 466 S N -2.178 113.100 115.700 -0.704 0.000 2.790 466 S HA 0.246 4.715 4.470 -0.002 0.000 0.292 466 S C 0.435 174.151 174.600 -1.473 0.000 1.197 466 S CA -0.690 56.715 58.200 -1.326 0.000 0.851 466 S CB 0.567 63.383 63.200 -0.641 0.000 1.217 466 S HN 0.131 nan 8.310 nan 0.000 0.526 467 V N 1.290 120.432 119.914 -1.287 0.000 3.078 467 V HA 0.063 4.182 4.120 -0.002 0.000 0.265 467 V C 0.015 175.892 176.094 -0.361 0.000 1.122 467 V CA 1.396 63.239 62.300 -0.762 0.000 1.141 467 V CB -1.154 30.422 31.823 -0.411 0.000 0.735 467 V HN 0.707 nan 8.190 nan 0.000 0.498 468 N N 1.589 120.082 118.700 -0.345 0.000 2.761 468 N HA 0.386 5.124 4.740 -0.002 0.000 0.317 468 N C 0.354 175.764 175.510 -0.167 0.000 1.546 468 N CA 0.739 53.667 53.050 -0.203 0.000 1.015 468 N CB 0.658 39.044 38.487 -0.168 0.000 1.343 468 N HN 0.472 nan 8.380 nan 0.000 0.504 469 G N 1.226 109.934 108.800 -0.153 0.000 2.850 469 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.686 469 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.686 469 G C -0.205 174.638 174.900 -0.095 0.000 1.164 469 G CA -0.286 44.756 45.100 -0.096 0.000 0.826 469 G HN 0.426 nan 8.290 nan 0.000 0.586 470 E N -0.430 119.777 120.200 0.013 0.000 2.305 470 E HA -0.151 4.198 4.350 -0.002 0.000 0.242 470 E C 1.113 177.840 176.600 0.212 0.000 1.143 470 E CA 1.055 57.526 56.400 0.118 0.000 0.716 470 E CB -0.633 29.094 29.700 0.045 0.000 1.255 470 E HN 0.583 nan 8.360 nan 0.000 0.391 471 E N -0.931 119.400 120.200 0.220 0.000 2.340 471 E HA 0.060 4.409 4.350 -0.002 0.000 0.194 471 E C 0.193 176.973 176.600 0.300 0.000 0.996 471 E CA 0.544 57.101 56.400 0.262 0.000 0.869 471 E CB 0.703 30.451 29.700 0.081 0.000 0.835 471 E HN 0.167 nan 8.360 nan 0.000 0.493 472 V N 2.778 122.871 119.914 0.298 0.000 2.350 472 V HA 0.267 4.386 4.120 -0.002 0.000 0.276 472 V C -0.648 175.711 176.094 0.442 0.000 1.028 472 V CA -0.631 61.848 62.300 0.299 0.000 0.860 472 V CB 0.118 32.150 31.823 0.349 0.000 0.990 472 V HN 0.086 nan 8.190 nan 0.000 0.453 473 Y N 4.038 124.387 120.300 0.081 0.000 2.592 473 Y HA 0.728 5.278 4.550 -0.001 0.000 0.334 473 Y C -3.090 172.667 175.900 -0.240 0.000 1.136 473 Y CA -3.420 54.540 58.100 -0.233 0.000 1.042 473 Y CB 1.326 39.700 38.460 -0.144 0.000 1.325 473 Y HN 0.396 nan 8.280 nan 0.000 0.457 474 P HA 0.133 nan 4.420 nan 0.000 0.270 474 P C -1.113 176.159 177.300 -0.046 0.000 1.242 474 P CA 0.052 63.110 63.100 -0.069 0.000 0.768 474 P CB 0.824 32.584 31.700 0.099 0.000 0.820 475 K N 3.127 123.465 120.400 -0.103 0.000 2.227 475 K HA 0.186 4.505 4.320 -0.002 0.000 0.280 475 K C 0.352 176.935 176.600 -0.028 0.000 1.041 475 K CA -0.497 55.744 56.287 -0.076 0.000 0.905 475 K CB 0.519 32.938 32.500 -0.136 0.000 1.068 475 K HN 0.236 nan 8.250 nan 0.000 0.470 476 N N 2.231 120.933 118.700 0.002 0.000 2.918 476 N HA 0.063 4.801 4.740 -0.002 0.000 0.247 476 N C -1.235 174.280 175.510 0.009 0.000 1.117 476 N CA -0.045 53.005 53.050 -0.001 0.000 1.005 476 N CB 0.280 38.780 38.487 0.022 0.000 1.297 476 N HN 0.464 nan 8.380 nan 0.000 0.513 477 S N 1.059 116.770 115.700 0.020 0.000 2.921 477 S HA 0.745 5.214 4.470 -0.002 0.000 0.315 477 S C -0.872 173.777 174.600 0.082 0.000 1.087 477 S CA -0.782 57.444 58.200 0.042 0.000 0.877 477 S CB 1.064 64.280 63.200 0.027 0.000 1.340 477 S HN 0.459 nan 8.310 nan 0.000 0.622 478 D N -0.057 120.366 120.400 0.039 0.000 4.065 478 D HA 0.156 4.795 4.640 -0.002 0.000 0.269 478 D C -0.564 175.707 176.300 -0.049 0.000 1.946 478 D CA 0.888 54.882 54.000 -0.011 0.000 1.198 478 D CB -0.641 40.142 40.800 -0.028 0.000 0.879 478 D HN 0.906 nan 8.370 nan 0.000 1.080 483 D N 0.194 120.663 120.400 0.116 0.000 3.168 483 D HA 0.267 4.905 4.640 -0.002 0.000 0.219 483 D C 0.225 176.327 176.300 -0.330 0.000 1.310 483 D CA 0.161 54.112 54.000 -0.082 0.000 1.348 483 D CB 0.537 41.311 40.800 -0.043 0.000 0.925 483 D HN 0.242 nan 8.370 nan 0.000 0.185 484 D N -0.269 119.953 120.400 -0.296 0.000 1.992 484 D HA 0.217 4.856 4.640 -0.002 0.000 0.280 484 D C 1.617 177.583 176.300 -0.556 0.000 1.060 484 D CA 1.000 54.796 54.000 -0.340 0.000 0.877 484 D CB -0.624 40.067 40.800 -0.182 0.000 1.010 484 D HN 0.398 nan 8.370 nan 0.000 0.385 485 G N -0.465 108.144 108.800 -0.318 0.000 3.609 485 G HA2 0.383 4.342 3.960 -0.002 0.000 0.280 485 G HA3 0.383 4.342 3.960 -0.002 0.000 0.280 485 G C -0.117 174.762 174.900 -0.035 0.000 1.155 485 G CA -0.122 44.841 45.100 -0.228 0.000 0.876 485 G HN 0.126 nan 8.290 nan 0.000 0.535 486 I N 0.696 121.256 120.570 -0.017 0.000 2.498 486 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 486 I C -1.151 175.184 176.117 0.365 0.000 1.032 486 I CA -0.971 60.420 61.300 0.152 0.000 1.073 486 I CB 2.608 40.639 38.000 0.051 0.000 1.251 486 I HN -0.084 nan 8.210 nan 0.000 0.426 487 L N 6.106 127.501 121.223 0.287 0.000 2.296 487 L HA 0.558 4.896 4.340 -0.002 0.000 0.286 487 L C -0.112 176.787 176.870 0.050 0.000 1.023 487 L CA 0.193 55.119 54.840 0.144 0.000 0.812 487 L CB 1.697 43.724 42.059 -0.054 0.000 1.223 487 L HN 0.626 nan 8.230 nan 0.000 0.421 488 T N 2.728 117.297 114.554 0.024 0.000 2.792 488 T HA 0.672 5.021 4.350 -0.002 0.000 0.280 488 T C -0.714 173.947 174.700 -0.064 0.000 0.990 488 T CA -0.365 61.728 62.100 -0.013 0.000 0.960 488 T CB 0.761 69.628 68.868 -0.002 0.000 0.939 488 T HN 0.643 nan 8.240 nan 0.000 0.439 489 S N 5.542 121.197 115.700 -0.075 0.000 2.774 489 S HA 0.395 4.864 4.470 -0.002 0.000 0.297 489 S C -0.027 174.516 174.600 -0.096 0.000 1.143 489 S CA -0.750 57.370 58.200 -0.133 0.000 1.090 489 S CB 0.856 63.976 63.200 -0.132 0.000 1.019 489 S HN 0.830 nan 8.310 nan 0.000 0.482 490 M N 4.083 123.617 119.600 -0.109 0.000 2.356 490 M HA 0.173 4.652 4.480 -0.002 0.000 0.348 490 M C -0.890 175.381 176.300 -0.049 0.000 1.595 490 M CA 0.635 55.895 55.300 -0.067 0.000 1.095 490 M CB -0.193 32.370 32.600 -0.063 0.000 1.963 490 M HN 0.426 nan 8.290 nan 0.000 0.459 491 L N 3.958 125.180 121.223 -0.002 0.000 2.349 491 L HA 0.539 4.877 4.340 -0.002 0.000 0.278 491 L C 0.072 176.971 176.870 0.048 0.000 0.996 491 L CA -0.798 54.066 54.840 0.039 0.000 0.825 491 L CB 1.614 43.697 42.059 0.041 0.000 1.243 491 L HN 0.670 nan 8.230 nan 0.000 0.412 492 R N 1.494 122.034 120.500 0.067 0.000 2.694 492 R HA 0.166 4.505 4.340 -0.002 0.000 0.268 492 R C 0.139 176.490 176.300 0.085 0.000 1.061 492 R CA -0.493 55.648 56.100 0.068 0.000 1.133 492 R CB 0.688 31.031 30.300 0.072 0.000 1.020 492 R HN 0.597 nan 8.270 nan 0.000 0.475 493 R N 2.887 123.434 120.500 0.080 0.000 2.413 493 R HA 0.337 4.676 4.340 -0.002 0.000 0.333 493 R C -0.032 176.339 176.300 0.118 0.000 1.074 493 R CA -0.003 56.147 56.100 0.083 0.000 0.982 493 R CB -1.080 29.270 30.300 0.083 0.000 0.981 493 R HN 1.005 nan 8.270 nan 0.000 0.452 494 A N 0.957 123.845 122.820 0.114 0.000 1.554 494 A HA 0.053 4.372 4.320 -0.002 0.000 0.210 494 A C 0.517 178.270 177.584 0.281 0.000 1.250 494 A CA 0.513 52.651 52.037 0.167 0.000 0.617 494 A CB -1.813 17.295 19.000 0.181 0.000 1.224 494 A HN 2.553 nan 8.150 nan 0.000 0.190 495 S N 2.766 118.611 115.700 0.241 0.000 2.588 495 S HA 0.743 5.211 4.470 -0.002 0.000 0.269 495 S C -0.612 174.155 174.600 0.278 0.000 1.157 495 S CA -0.099 58.301 58.200 0.333 0.000 0.824 495 S CB 1.307 64.668 63.200 0.268 0.000 1.126 495 S HN 2.078 nan 8.310 nan 0.000 0.464 496 W N 2.707 124.080 121.300 0.122 0.000 2.335 496 W HA 0.579 5.237 4.660 -0.003 0.000 0.307 496 W C -1.850 174.663 176.519 -0.009 0.000 1.117 496 W CA -0.383 56.992 57.345 0.050 0.000 1.228 496 W CB 0.915 30.419 29.460 0.073 0.000 1.240 496 W HN 0.776 nan 8.180 nan 0.000 0.468 497 N N 4.109 122.405 118.700 -0.672 0.000 2.314 497 N HA 0.406 5.145 4.740 -0.002 0.000 0.294 497 N C -1.329 173.640 175.510 -0.901 0.000 1.029 497 N CA -0.576 52.078 53.050 -0.659 0.000 0.845 497 N CB 2.377 40.698 38.487 -0.276 0.000 1.321 497 N HN 0.125 nan 8.380 nan 0.000 0.481 498 V N 3.239 122.657 119.914 -0.826 0.000 2.325 498 V HA 0.451 4.570 4.120 -0.002 0.000 0.280 498 V C -0.345 175.477 176.094 -0.453 0.000 1.016 498 V CA -0.599 61.334 62.300 -0.613 0.000 0.818 498 V CB 0.303 31.721 31.823 -0.675 0.000 1.019 498 V HN 0.553 nan 8.190 nan 0.000 0.434 499 I N 5.117 125.551 120.570 -0.226 0.000 2.339 499 I HA 0.579 4.747 4.170 -0.002 0.000 0.290 499 I C 0.169 176.207 176.117 -0.133 0.000 0.994 499 I CA -0.509 60.730 61.300 -0.103 0.000 1.191 499 I CB 1.252 39.270 38.000 0.030 0.000 1.343 499 I HN 0.416 nan 8.210 nan 0.000 0.458 500 R N 6.871 127.274 120.500 -0.162 0.000 2.480 500 R HA 0.741 5.080 4.340 -0.002 0.000 0.306 500 R C -1.080 175.128 176.300 -0.155 0.000 0.958 500 R CA -0.695 55.304 56.100 -0.168 0.000 0.861 500 R CB 2.319 32.479 30.300 -0.234 0.000 1.171 500 R HN 0.558 nan 8.270 nan 0.000 0.445 501 I N 0.888 121.375 120.570 -0.138 0.000 2.646 501 I HA 0.583 4.752 4.170 -0.002 0.000 0.299 501 I C 0.547 176.637 176.117 -0.044 0.000 1.036 501 I CA -0.833 60.377 61.300 -0.150 0.000 1.074 501 I CB 2.324 40.175 38.000 -0.247 0.000 1.258 501 I HN 0.647 nan 8.210 nan 0.000 0.430 502 G N 0.000 108.796 108.800 -0.007 0.000 5.446 502 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 502 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 502 G CA 0.000 45.125 45.100 0.041 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925