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 3nbn_1_D DATA FIRST_RESID 12 DATA SEQUENCE PPPKRLTREA MRNYLKERGD QTVLILHAKV AQKSYGNEKR FFCPPPCVYL DATA SEQUENCE MGSGWKKKKE QMERDGCSEQ ESQPCAFIGI GNSDQEMQQL NLEGKNYCTA DATA SEQUENCE KTLYISDSDK RKHFMLSVKM FYGNSDDIGV FLSKRIKVIS KPSKKKQSLK DATA SEQUENCE NADLCIASGT KVALFNRLRS QTVSTRYLHV EGGNFHASSQ QWGAFFIHLL DATA SEQUENCE DDDESEGEEF TVRDGYIHYG QTVKLVCSVT GMALPRLIIR KVDKQTALLD DATA SEQUENCE ADDPVSQLHK CAFYLKDTER MYLCLSQERI IQFQATPCPK EPNKEMINDG DATA SEQUENCE ASWTIISTDK AEYTFYEGMG PVLAPVTPVP VVESLQLNGG GDVAMLELTG DATA SEQUENCE QNFTPNLRVW FGDVEAETMY RCGESMLCVV PDISAFREGW RWVRQPVQVP DATA SEQUENCE VTLVRNDGII YSTSLTFTYT PEP 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.301 177.300 0.002 0.000 1.155 12 P CA 0.000 63.100 63.100 0.001 0.000 0.800 12 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 13 P HA 0.296 nan 4.420 nan 0.000 0.267 13 P C -2.428 174.875 177.300 0.006 0.000 1.200 13 P CA -0.682 62.421 63.100 0.004 0.000 0.772 13 P CB -0.327 31.376 31.700 0.004 0.000 0.855 14 P HA 0.105 nan 4.420 nan 0.000 0.271 14 P C -0.743 176.564 177.300 0.011 0.000 1.220 14 P CA 0.057 63.162 63.100 0.009 0.000 0.768 14 P CB 0.435 32.141 31.700 0.011 0.000 0.848 15 K N 4.050 124.456 120.400 0.010 0.000 2.334 15 K HA 0.307 4.627 4.320 0.001 0.000 0.265 15 K C 0.214 176.826 176.600 0.020 0.000 1.039 15 K CA -0.552 55.743 56.287 0.014 0.000 0.920 15 K CB 1.366 33.872 32.500 0.010 0.000 1.160 15 K HN 0.391 nan 8.250 nan 0.000 0.451 16 R N 1.806 122.327 120.500 0.035 0.000 2.523 16 R HA -0.035 4.306 4.340 0.001 0.000 0.281 16 R C 0.660 176.999 176.300 0.065 0.000 0.969 16 R CA -0.059 56.076 56.100 0.058 0.000 1.093 16 R CB 0.187 30.535 30.300 0.079 0.000 0.917 16 R HN 0.518 nan 8.270 nan 0.000 0.408 17 L N 2.506 123.760 121.223 0.052 0.000 2.492 17 L HA -0.014 4.326 4.340 0.001 0.000 0.280 17 L C 0.340 177.286 176.870 0.127 0.000 1.240 17 L CA 0.705 55.551 54.840 0.010 0.000 0.831 17 L CB 0.641 42.607 42.059 -0.155 0.000 1.100 17 L HN 0.767 nan 8.230 nan 0.000 0.505 18 T N 0.467 115.080 114.554 0.098 0.000 2.924 18 T HA 0.353 4.703 4.350 0.001 0.000 0.291 18 T C 0.783 175.641 174.700 0.264 0.000 1.045 18 T CA -0.836 61.377 62.100 0.188 0.000 1.015 18 T CB 1.626 70.555 68.868 0.102 0.000 1.103 18 T HN 0.650 nan 8.240 nan 0.000 0.496 19 R N 0.480 121.175 120.500 0.326 0.000 2.204 19 R HA -0.176 4.164 4.340 0.001 0.000 0.253 19 R C 1.877 178.288 176.300 0.186 0.000 1.172 19 R CA 1.969 58.252 56.100 0.305 0.000 0.994 19 R CB -0.579 29.810 30.300 0.149 0.000 0.874 19 R HN 0.816 nan 8.270 nan 0.000 0.462 20 E N -0.807 119.464 120.200 0.117 0.000 2.022 20 E HA 0.124 4.474 4.350 0.001 0.000 0.190 20 E C 1.787 178.415 176.600 0.047 0.000 0.973 20 E CA 1.435 57.877 56.400 0.070 0.000 0.816 20 E CB -0.633 29.097 29.700 0.051 0.000 0.781 20 E HN 0.218 nan 8.360 nan 0.000 0.456 21 A N 0.921 123.759 122.820 0.030 0.000 1.954 21 A HA -0.336 3.985 4.320 0.001 0.000 0.222 21 A C 2.275 179.841 177.584 -0.030 0.000 1.199 21 A CA 2.905 54.945 52.037 0.005 0.000 0.657 21 A CB -0.875 18.115 19.000 -0.016 0.000 0.823 21 A HN 0.462 nan 8.150 nan 0.000 0.463 22 M N 0.624 120.175 119.600 -0.082 0.000 2.091 22 M HA -0.196 4.284 4.480 0.001 0.000 0.259 22 M C 2.271 178.579 176.300 0.013 0.000 1.076 22 M CA 2.564 57.789 55.300 -0.124 0.000 1.111 22 M CB -0.598 31.872 32.600 -0.216 0.000 1.291 22 M HN 0.551 nan 8.290 nan 0.000 0.417 23 R N -0.204 120.330 120.500 0.057 0.000 2.185 23 R HA -0.170 4.170 4.340 0.001 0.000 0.247 23 R C 0.249 176.565 176.300 0.026 0.000 1.159 23 R CA 1.973 58.109 56.100 0.060 0.000 0.988 23 R CB -1.583 28.758 30.300 0.068 0.000 0.871 23 R HN 0.591 nan 8.270 nan 0.000 0.458 24 N N -0.310 118.403 118.700 0.022 0.000 2.575 24 N HA 0.041 4.781 4.740 0.001 0.000 0.275 24 N C -0.444 175.067 175.510 0.002 0.000 1.202 24 N CA -0.201 52.855 53.050 0.009 0.000 0.945 24 N CB 0.417 38.920 38.487 0.026 0.000 1.247 24 N HN 0.343 nan 8.380 nan 0.000 0.510 25 Y N -0.833 119.346 120.300 -0.203 0.000 2.498 25 Y HA 0.211 4.762 4.550 0.001 0.000 0.278 25 Y C 0.857 176.593 175.900 -0.274 0.000 1.148 25 Y CA -0.129 57.735 58.100 -0.392 0.000 1.126 25 Y CB 0.208 38.296 38.460 -0.620 0.000 1.320 25 Y HN -0.052 nan 8.280 nan 0.000 0.538 26 L N 1.762 122.910 121.223 -0.126 0.000 2.456 26 L HA -0.024 4.317 4.340 0.001 0.000 0.224 26 L C 1.562 178.328 176.870 -0.174 0.000 1.148 26 L CA 1.215 55.965 54.840 -0.150 0.000 0.825 26 L CB -0.902 41.159 42.059 0.004 0.000 0.937 26 L HN 0.281 nan 8.230 nan 0.000 0.450 27 K N -0.337 119.967 120.400 -0.160 0.000 2.108 27 K HA 0.056 4.377 4.320 0.001 0.000 0.204 27 K C 1.799 178.294 176.600 -0.175 0.000 1.036 27 K CA 0.346 56.556 56.287 -0.129 0.000 0.965 27 K CB -0.094 32.365 32.500 -0.069 0.000 0.804 27 K HN 0.208 nan 8.250 nan 0.000 0.454 28 E N 1.052 121.132 120.200 -0.200 0.000 2.000 28 E HA -0.196 4.154 4.350 0.001 0.000 0.199 28 E C 0.561 176.977 176.600 -0.307 0.000 1.011 28 E CA 0.731 57.020 56.400 -0.185 0.000 0.836 28 E CB -0.263 29.385 29.700 -0.087 0.000 0.778 28 E HN 0.073 nan 8.360 nan 0.000 0.462 29 R N 0.119 120.223 120.500 -0.659 0.000 3.532 29 R HA -0.120 4.220 4.340 0.001 0.000 0.284 29 R C 0.133 176.271 176.300 -0.270 0.000 1.140 29 R CA 0.810 56.453 56.100 -0.762 0.000 0.768 29 R CB -2.335 27.672 30.300 -0.488 0.000 1.252 29 R HN 0.319 nan 8.270 nan 0.000 0.454 30 G N 0.896 109.677 108.800 -0.032 0.000 3.197 30 G HA2 0.074 4.034 3.960 0.001 0.000 0.257 30 G HA3 0.074 4.034 3.960 0.001 0.000 0.257 30 G C -0.461 174.605 174.900 0.275 0.000 0.835 30 G CA -0.181 45.035 45.100 0.194 0.000 2.001 30 G HN 0.334 nan 8.290 nan 0.000 0.625 31 D N 0.920 121.424 120.400 0.174 0.000 2.401 31 D HA 0.080 4.720 4.640 0.001 0.000 0.254 31 D C 0.859 177.081 176.300 -0.130 0.000 1.192 31 D CA 0.536 54.607 54.000 0.119 0.000 0.885 31 D CB 1.121 42.003 40.800 0.136 0.000 1.147 31 D HN 0.338 nan 8.370 nan 0.000 0.478 32 Q N 0.582 120.101 119.800 -0.469 0.000 2.454 32 Q HA 0.282 4.622 4.340 0.001 0.000 0.247 32 Q C 0.161 176.004 176.000 -0.261 0.000 1.028 32 Q CA 0.359 55.632 55.803 -0.884 0.000 0.910 32 Q CB 0.895 28.654 28.738 -1.632 0.000 1.276 32 Q HN 0.406 nan 8.270 nan 0.000 0.489 33 T N -0.187 114.502 114.554 0.225 0.000 3.933 33 T HA 0.303 4.653 4.350 0.001 0.000 0.357 33 T C -0.687 174.412 174.700 0.666 0.000 1.077 33 T CA -0.705 61.725 62.100 0.552 0.000 1.082 33 T CB 0.391 69.487 68.868 0.381 0.000 1.158 33 T HN 0.292 nan 8.240 nan 0.000 0.472 34 V N 4.787 125.026 119.914 0.541 0.000 3.697 34 V HA 0.622 4.742 4.120 0.001 0.000 0.285 34 V C 0.642 176.887 176.094 0.252 0.000 1.041 34 V CA -0.504 61.917 62.300 0.202 0.000 1.045 34 V CB 1.171 32.771 31.823 -0.373 0.000 1.227 34 V HN 0.939 nan 8.190 nan 0.000 0.448 35 L N 1.216 122.541 121.223 0.169 0.000 3.305 35 L HA 0.302 4.643 4.340 0.001 0.000 0.215 35 L C -1.085 175.846 176.870 0.101 0.000 1.032 35 L CA -0.237 54.701 54.840 0.162 0.000 1.264 35 L CB 0.251 42.388 42.059 0.131 0.000 1.536 35 L HN 0.482 nan 8.230 nan 0.000 0.685 36 I N 3.128 123.776 120.570 0.131 0.000 2.517 36 I HA 0.139 4.309 4.170 0.001 0.000 0.285 36 I C -0.009 176.176 176.117 0.114 0.000 1.106 36 I CA -0.066 61.292 61.300 0.097 0.000 1.402 36 I CB 0.519 38.564 38.000 0.075 0.000 1.399 36 I HN 0.230 nan 8.210 nan 0.000 0.535 37 L N 7.297 128.581 121.223 0.101 0.000 2.360 37 L HA 0.628 4.968 4.340 0.001 0.000 0.271 37 L C -0.054 177.144 176.870 0.546 0.000 1.057 37 L CA -0.151 54.816 54.840 0.211 0.000 0.803 37 L CB 1.244 43.187 42.059 -0.194 0.000 1.207 37 L HN 0.732 nan 8.230 nan 0.000 0.445 38 H N -0.126 119.159 119.070 0.359 0.000 2.938 38 H HA 0.403 4.959 4.556 0.000 0.000 0.273 38 H C -1.431 173.964 175.328 0.113 0.000 1.380 38 H CA -0.876 55.334 56.048 0.270 0.000 1.314 38 H CB 0.431 30.311 29.762 0.197 0.000 1.880 38 H HN 0.619 nan 8.280 nan 0.000 0.489 39 A N 1.637 124.400 122.820 -0.096 0.000 2.371 39 A HA 0.265 4.586 4.320 0.001 0.000 0.257 39 A C 1.180 178.624 177.584 -0.234 0.000 1.089 39 A CA -0.090 51.824 52.037 -0.206 0.000 0.794 39 A CB 0.437 19.345 19.000 -0.154 0.000 1.029 39 A HN 0.743 nan 8.150 nan 0.000 0.488 40 K N 0.112 120.389 120.400 -0.206 0.000 2.296 40 K HA 0.109 4.429 4.320 0.001 0.000 0.200 40 K C -0.042 176.498 176.600 -0.100 0.000 1.048 40 K CA 0.769 56.964 56.287 -0.153 0.000 0.966 40 K CB -0.019 32.416 32.500 -0.108 0.000 0.754 40 K HN 0.597 nan 8.250 nan 0.000 0.466 41 V N -0.570 119.284 119.914 -0.099 0.000 3.074 41 V HA 0.728 4.848 4.120 0.001 0.000 0.314 41 V C -1.045 174.968 176.094 -0.135 0.000 1.117 41 V CA -1.330 60.921 62.300 -0.081 0.000 1.014 41 V CB 1.838 33.625 31.823 -0.059 0.000 1.057 41 V HN -0.011 nan 8.190 nan 0.000 0.438 42 A N 1.067 123.813 122.820 -0.124 0.000 2.429 42 A HA 0.566 4.886 4.320 0.001 0.000 0.289 42 A C -0.781 176.710 177.584 -0.154 0.000 1.043 42 A CA -0.542 51.301 52.037 -0.323 0.000 0.722 42 A CB 1.437 20.039 19.000 -0.663 0.000 1.243 42 A HN 0.727 nan 8.150 nan 0.000 0.415 43 Q N 1.440 121.186 119.800 -0.090 0.000 2.311 43 Q HA 0.101 4.441 4.340 0.001 0.000 0.272 43 Q C 0.239 176.237 176.000 -0.002 0.000 1.012 43 Q CA 0.221 56.023 55.803 -0.001 0.000 0.891 43 Q CB 0.888 29.661 28.738 0.060 0.000 1.201 43 Q HN 0.691 nan 8.270 nan 0.000 0.391 44 K N 0.800 121.175 120.400 -0.041 0.000 2.344 44 K HA 0.002 4.323 4.320 0.001 0.000 0.260 44 K C -0.789 175.735 176.600 -0.126 0.000 0.988 44 K CA 0.410 56.596 56.287 -0.169 0.000 0.909 44 K CB 0.534 32.809 32.500 -0.375 0.000 0.968 44 K HN 0.389 nan 8.250 nan 0.000 0.505 45 S N 2.703 118.301 115.700 -0.170 0.000 2.259 45 S HA 0.216 4.686 4.470 0.001 0.000 0.181 45 S C -1.437 173.139 174.600 -0.039 0.000 1.589 45 S CA -0.646 57.549 58.200 -0.008 0.000 1.234 45 S CB -0.179 63.129 63.200 0.180 0.000 1.119 45 S HN 0.461 nan 8.310 nan 0.000 0.458 46 Y N 2.396 122.728 120.300 0.053 0.000 2.802 46 Y HA 0.286 4.836 4.550 0.001 0.000 0.333 46 Y C 1.710 177.631 175.900 0.036 0.000 1.244 46 Y CA 1.541 59.664 58.100 0.038 0.000 1.558 46 Y CB -0.453 38.022 38.460 0.024 0.000 1.233 46 Y HN 0.894 nan 8.280 nan 0.000 0.547 47 G N 3.133 112.028 108.800 0.158 0.000 2.582 47 G HA2 -0.444 3.516 3.960 0.001 0.000 0.288 47 G HA3 -0.444 3.516 3.960 0.001 0.000 0.288 47 G C 0.956 175.907 174.900 0.085 0.000 1.247 47 G CA 0.524 45.689 45.100 0.108 0.000 0.972 47 G HN 0.658 nan 8.290 nan 0.000 0.557 48 N N 2.414 121.150 118.700 0.059 0.000 2.430 48 N HA 0.047 4.787 4.740 0.001 0.000 0.186 48 N C 1.483 176.994 175.510 0.003 0.000 1.032 48 N CA 1.702 54.772 53.050 0.033 0.000 0.893 48 N CB -0.282 38.216 38.487 0.018 0.000 0.957 48 N HN 0.910 nan 8.380 nan 0.000 0.442 49 E N 0.136 120.342 120.200 0.009 0.000 3.056 49 E HA 0.135 4.485 4.350 0.001 0.000 0.275 49 E C -0.186 176.343 176.600 -0.119 0.000 1.468 49 E CA -0.104 56.269 56.400 -0.045 0.000 1.219 49 E CB 0.469 30.165 29.700 -0.007 0.000 1.119 49 E HN -0.162 nan 8.360 nan 0.000 0.710 50 K N 0.001 120.283 120.400 -0.198 0.000 3.218 50 K HA 0.163 4.484 4.320 0.001 0.000 0.187 50 K C -1.166 175.246 176.600 -0.313 0.000 1.186 50 K CA -0.221 55.846 56.287 -0.367 0.000 0.827 50 K CB 0.742 32.894 32.500 -0.580 0.000 1.083 50 K HN 0.332 nan 8.250 nan 0.000 0.583 51 R N 1.110 121.585 120.500 -0.041 0.000 2.404 51 R HA 0.146 4.486 4.340 0.001 0.000 0.315 51 R C -0.142 176.323 176.300 0.275 0.000 1.032 51 R CA 0.053 56.160 56.100 0.012 0.000 0.992 51 R CB 0.153 30.507 30.300 0.090 0.000 0.959 51 R HN 0.009 nan 8.270 nan 0.000 0.428 52 F N 2.950 122.989 119.950 0.147 0.000 2.410 52 F HA 0.170 4.697 4.527 0.001 0.000 0.334 52 F C 0.746 176.752 175.800 0.344 0.000 1.134 52 F CA -1.114 57.008 58.000 0.203 0.000 1.227 52 F CB 0.189 39.237 39.000 0.080 0.000 1.194 52 F HN 0.283 nan 8.300 nan 0.000 0.571 53 F N 1.477 121.569 119.950 0.237 0.000 2.506 53 F HA 0.061 4.588 4.527 0.000 0.000 0.369 53 F C 1.231 177.041 175.800 0.017 0.000 1.114 53 F CA -0.768 57.304 58.000 0.119 0.000 1.121 53 F CB -0.501 38.571 39.000 0.120 0.000 1.104 53 F HN 0.413 nan 8.300 nan 0.000 0.564 54 C N 3.690 123.045 119.300 0.093 0.000 2.514 54 C HA 0.083 4.543 4.460 0.001 0.000 0.271 54 C C -1.634 173.088 174.990 -0.447 0.000 1.399 54 C CA 0.238 59.139 59.018 -0.195 0.000 1.765 54 C CB -0.918 26.648 27.740 -0.291 0.000 1.893 54 C HN 0.474 nan 8.230 nan 0.000 0.531 55 P HA 0.365 nan 4.420 nan 0.000 0.301 55 P C -2.878 174.176 177.300 -0.411 0.000 1.337 55 P CA -1.875 60.764 63.100 -0.768 0.000 0.889 55 P CB 1.064 32.093 31.700 -1.118 0.000 1.050 56 P HA 0.320 nan 4.420 nan 0.000 0.290 56 P C -2.576 174.940 177.300 0.360 0.000 1.276 56 P CA -2.553 60.625 63.100 0.130 0.000 0.808 56 P CB -0.484 31.308 31.700 0.153 0.000 0.966 57 P HA -0.032 nan 4.420 nan 0.000 0.263 57 P C -0.480 177.020 177.300 0.334 0.000 1.195 57 P CA 0.271 63.609 63.100 0.396 0.000 0.762 57 P CB 0.166 32.054 31.700 0.315 0.000 0.799 58 C N 5.488 125.005 119.300 0.362 0.000 2.362 58 C HA 0.214 4.674 4.460 0.001 0.000 0.309 58 C C 0.332 175.461 174.990 0.232 0.000 1.110 58 C CA -0.495 58.671 59.018 0.247 0.000 1.485 58 C CB -0.650 27.137 27.740 0.077 0.000 1.949 58 C HN 0.353 nan 8.230 nan 0.000 0.419 59 V N 8.366 128.382 119.914 0.170 0.000 2.242 59 V HA 0.101 4.221 4.120 0.001 0.000 0.242 59 V C 0.286 176.472 176.094 0.154 0.000 1.240 59 V CA 0.096 62.464 62.300 0.114 0.000 1.211 59 V CB -1.402 30.419 31.823 -0.003 0.000 1.338 59 V HN 0.706 nan 8.190 nan 0.000 0.499 60 Y N 3.115 123.373 120.300 -0.070 0.000 2.183 60 Y HA 0.395 4.945 4.550 0.000 0.000 0.380 60 Y C 0.652 176.486 175.900 -0.110 0.000 1.308 60 Y CA -0.916 57.142 58.100 -0.070 0.000 1.813 60 Y CB 0.300 38.717 38.460 -0.071 0.000 1.584 60 Y HN 0.348 nan 8.280 nan 0.000 0.665 61 L N 0.832 122.090 121.223 0.060 0.000 2.376 61 L HA 0.113 4.453 4.340 0.001 0.000 0.274 61 L C -1.197 175.655 176.870 -0.030 0.000 1.418 61 L CA -0.154 54.607 54.840 -0.131 0.000 0.658 61 L CB -0.140 41.605 42.059 -0.523 0.000 0.914 61 L HN 0.421 nan 8.230 nan 0.000 0.522 62 M N 0.530 120.242 119.600 0.187 0.000 1.878 62 M HA 0.603 5.083 4.480 0.001 0.000 0.236 62 M C 1.058 177.583 176.300 0.376 0.000 1.315 62 M CA 0.602 56.038 55.300 0.225 0.000 0.986 62 M CB -0.360 32.357 32.600 0.195 0.000 1.324 62 M HN 0.376 nan 8.290 nan 0.000 0.474 63 G N 0.888 109.852 108.800 0.273 0.000 3.421 63 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 63 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 63 G C -0.105 174.928 174.900 0.222 0.000 1.056 63 G CA -0.122 45.122 45.100 0.240 0.000 0.891 63 G HN 1.063 nan 8.290 nan 0.000 0.514 64 S N 1.546 117.320 115.700 0.123 0.000 4.117 64 S HA 0.527 4.997 4.470 0.001 0.000 0.191 64 S C 1.465 176.098 174.600 0.054 0.000 1.308 64 S CA 0.655 58.908 58.200 0.089 0.000 0.906 64 S CB 0.416 63.647 63.200 0.053 0.000 1.565 64 S HN 2.299 nan 8.310 nan 0.000 0.439 65 G N 0.741 109.570 108.800 0.049 0.000 4.211 65 G HA2 0.056 4.016 3.960 0.001 0.000 0.192 65 G HA3 0.056 4.016 3.960 0.001 0.000 0.192 65 G C 0.409 175.222 174.900 -0.144 0.000 0.951 65 G CA -0.538 44.520 45.100 -0.069 0.000 0.804 65 G HN 0.566 nan 8.290 nan 0.000 0.489 66 W N 1.445 122.727 121.300 -0.029 0.000 2.418 66 W HA 0.215 4.875 4.660 0.000 0.000 0.292 66 W C 2.495 179.000 176.519 -0.024 0.000 1.213 66 W CA 1.446 58.782 57.345 -0.014 0.000 1.283 66 W CB 0.229 29.696 29.460 0.011 0.000 1.119 66 W HN 0.101 nan 8.180 nan 0.000 0.542 67 K N 0.815 121.339 120.400 0.206 0.000 1.991 67 K HA -0.240 4.080 4.320 0.001 0.000 0.212 67 K C 1.859 178.476 176.600 0.027 0.000 1.049 67 K CA 1.794 58.139 56.287 0.096 0.000 0.932 67 K CB -0.199 32.344 32.500 0.071 0.000 0.717 67 K HN -0.122 nan 8.250 nan 0.000 0.441 68 K N 0.800 121.194 120.400 -0.009 0.000 2.173 68 K HA -0.209 4.111 4.320 0.001 0.000 0.207 68 K C 1.897 178.438 176.600 -0.097 0.000 1.046 68 K CA 1.543 57.795 56.287 -0.059 0.000 0.929 68 K CB -0.085 32.363 32.500 -0.086 0.000 0.720 68 K HN -0.031 nan 8.250 nan 0.000 0.453 69 K N 0.642 120.980 120.400 -0.104 0.000 2.243 69 K HA 0.062 4.382 4.320 0.001 0.000 0.201 69 K C 1.574 178.096 176.600 -0.130 0.000 1.051 69 K CA 1.069 57.264 56.287 -0.153 0.000 0.970 69 K CB 0.212 32.603 32.500 -0.182 0.000 0.755 69 K HN -0.063 nan 8.250 nan 0.000 0.465 70 K N 0.644 121.022 120.400 -0.037 0.000 2.026 70 K HA -0.144 4.176 4.320 0.001 0.000 0.208 70 K C 1.836 178.407 176.600 -0.049 0.000 1.048 70 K CA 1.616 57.884 56.287 -0.032 0.000 0.929 70 K CB -0.038 32.473 32.500 0.019 0.000 0.713 70 K HN 0.251 nan 8.250 nan 0.000 0.439 71 E N 0.688 120.865 120.200 -0.040 0.000 2.013 71 E HA -0.247 4.103 4.350 0.001 0.000 0.202 71 E C 2.160 178.726 176.600 -0.056 0.000 1.018 71 E CA 1.268 57.644 56.400 -0.040 0.000 0.834 71 E CB -0.129 29.552 29.700 -0.031 0.000 0.770 71 E HN 0.218 nan 8.360 nan 0.000 0.459 72 Q N 0.301 120.056 119.800 -0.074 0.000 2.133 72 Q HA -0.260 4.080 4.340 0.001 0.000 0.208 72 Q C 2.160 178.107 176.000 -0.087 0.000 0.991 72 Q CA 1.720 57.473 55.803 -0.083 0.000 0.867 72 Q CB -0.116 28.557 28.738 -0.108 0.000 0.911 72 Q HN 0.373 nan 8.270 nan 0.000 0.417 73 M N -0.137 119.396 119.600 -0.111 0.000 2.064 73 M HA -0.175 4.305 4.480 0.001 0.000 0.260 73 M C 2.039 178.296 176.300 -0.072 0.000 1.073 73 M CA 1.659 56.889 55.300 -0.116 0.000 1.124 73 M CB -0.435 32.061 32.600 -0.173 0.000 1.326 73 M HN 0.195 nan 8.290 nan 0.000 0.410 74 E N 0.140 120.305 120.200 -0.059 0.000 2.085 74 E HA -0.189 4.161 4.350 0.001 0.000 0.194 74 E C 1.516 178.097 176.600 -0.031 0.000 0.994 74 E CA 0.941 57.319 56.400 -0.037 0.000 0.801 74 E CB -0.288 29.395 29.700 -0.028 0.000 0.743 74 E HN 0.441 nan 8.360 nan 0.000 0.453 75 R N 1.019 121.498 120.500 -0.035 0.000 2.500 75 R HA -0.071 4.270 4.340 0.001 0.000 0.212 75 R C 0.274 176.557 176.300 -0.030 0.000 1.330 75 R CA 0.341 56.424 56.100 -0.029 0.000 1.262 75 R CB -0.010 30.272 30.300 -0.031 0.000 0.998 75 R HN 0.188 nan 8.270 nan 0.000 0.484 76 D N -1.302 119.080 120.400 -0.030 0.000 2.460 76 D HA 0.079 4.719 4.640 0.001 0.000 0.263 76 D C 0.269 176.557 176.300 -0.020 0.000 1.209 76 D CA 0.469 54.453 54.000 -0.027 0.000 0.818 76 D CB 1.391 42.170 40.800 -0.035 0.000 1.239 76 D HN 0.302 nan 8.370 nan 0.000 0.530 77 G N 1.593 110.382 108.800 -0.019 0.000 2.970 77 G HA2 -0.138 3.822 3.960 0.001 0.000 0.249 77 G HA3 -0.138 3.822 3.960 0.001 0.000 0.249 77 G C -0.263 174.630 174.900 -0.011 0.000 1.113 77 G CA -0.320 44.773 45.100 -0.012 0.000 1.119 77 G HN 0.236 nan 8.290 nan 0.000 0.552 78 C N 1.062 120.354 119.300 -0.014 0.000 2.535 78 C HA 0.762 5.223 4.460 0.001 0.000 0.319 78 C C 1.004 175.991 174.990 -0.005 0.000 1.171 78 C CA -0.430 58.582 59.018 -0.011 0.000 1.394 78 C CB 1.378 29.102 27.740 -0.026 0.000 1.990 78 C HN 0.894 nan 8.230 nan 0.000 0.466 79 S N 1.192 116.896 115.700 0.006 0.000 2.572 79 S HA 0.003 4.474 4.470 0.001 0.000 0.267 79 S C 1.068 175.673 174.600 0.009 0.000 1.361 79 S CA -0.133 58.073 58.200 0.010 0.000 1.009 79 S CB 0.557 63.769 63.200 0.020 0.000 0.888 79 S HN 0.866 nan 8.310 nan 0.000 0.553 80 E N 0.470 120.674 120.200 0.007 0.000 2.268 80 E HA -0.095 4.255 4.350 0.001 0.000 0.195 80 E C 1.750 178.358 176.600 0.014 0.000 0.995 80 E CA 1.061 57.465 56.400 0.006 0.000 0.836 80 E CB -0.035 29.665 29.700 -0.000 0.000 0.763 80 E HN 0.537 nan 8.360 nan 0.000 0.491 81 Q N -0.366 119.446 119.800 0.021 0.000 2.269 81 Q HA 0.024 4.365 4.340 0.001 0.000 0.201 81 Q C 1.629 177.663 176.000 0.058 0.000 0.946 81 Q CA 0.961 56.784 55.803 0.033 0.000 0.877 81 Q CB 0.231 28.988 28.738 0.032 0.000 0.963 81 Q HN 0.316 nan 8.270 nan 0.000 0.472 82 E N -0.331 119.902 120.200 0.054 0.000 2.033 82 E HA -0.054 4.296 4.350 0.001 0.000 0.189 82 E C 0.992 177.646 176.600 0.092 0.000 0.979 82 E CA 1.070 57.515 56.400 0.075 0.000 0.802 82 E CB 0.135 29.863 29.700 0.047 0.000 0.763 82 E HN 0.258 nan 8.360 nan 0.000 0.449 83 S N 0.897 116.623 115.700 0.044 0.000 2.859 83 S HA 0.012 4.483 4.470 0.001 0.000 0.245 83 S C 0.360 175.024 174.600 0.108 0.000 1.008 83 S CA -0.210 58.007 58.200 0.028 0.000 1.089 83 S CB -0.038 63.139 63.200 -0.038 0.000 0.798 83 S HN 0.011 nan 8.310 nan 0.000 0.477 84 Q N 2.434 122.313 119.800 0.132 0.000 2.406 84 Q HA 0.403 4.744 4.340 0.001 0.000 0.242 84 Q C -2.805 173.276 176.000 0.135 0.000 1.036 84 Q CA -2.307 53.555 55.803 0.098 0.000 0.904 84 Q CB 0.511 29.276 28.738 0.045 0.000 1.244 84 Q HN 0.181 nan 8.270 nan 0.000 0.478 85 P HA -0.077 nan 4.420 nan 0.000 0.261 85 P C -0.990 176.223 177.300 -0.145 0.000 1.173 85 P CA 0.065 63.181 63.100 0.026 0.000 0.760 85 P CB 0.521 32.186 31.700 -0.057 0.000 0.783 86 C N 4.886 124.009 119.300 -0.296 0.000 2.647 86 C HA 0.693 5.153 4.460 0.001 0.000 0.273 86 C C 0.292 175.026 174.990 -0.428 0.000 1.088 86 C CA -0.244 58.540 59.018 -0.390 0.000 1.529 86 C CB -1.270 26.211 27.740 -0.432 0.000 1.810 86 C HN 0.639 nan 8.230 nan 0.000 0.422 87 A N 4.091 126.761 122.820 -0.250 0.000 2.316 87 A HA 0.888 5.209 4.320 0.001 0.000 0.284 87 A C -1.012 176.548 177.584 -0.041 0.000 1.115 87 A CA -0.062 51.911 52.037 -0.107 0.000 0.812 87 A CB 0.416 19.321 19.000 -0.157 0.000 1.064 87 A HN 0.704 nan 8.150 nan 0.000 0.489 88 F N 0.483 120.368 119.950 -0.107 0.000 2.569 88 F HA 0.565 5.092 4.527 0.000 0.000 0.312 88 F C -0.059 175.725 175.800 -0.027 0.000 1.109 88 F CA -0.492 57.478 58.000 -0.049 0.000 0.919 88 F CB 1.870 40.873 39.000 0.005 0.000 1.211 88 F HN 0.561 nan 8.300 nan 0.000 0.446 89 I N 0.893 121.524 120.570 0.102 0.000 3.076 89 I HA 0.940 5.110 4.170 0.001 0.000 0.313 89 I C -0.191 175.968 176.117 0.070 0.000 1.053 89 I CA -0.368 60.974 61.300 0.069 0.000 1.048 89 I CB 2.062 40.071 38.000 0.016 0.000 1.264 89 I HN 0.676 nan 8.210 nan 0.000 0.498 90 G N 3.161 111.994 108.800 0.054 0.000 2.473 90 G HA2 0.265 4.226 3.960 0.001 0.000 0.298 90 G HA3 0.265 4.226 3.960 0.001 0.000 0.298 90 G C -0.410 174.529 174.900 0.067 0.000 1.575 90 G CA -0.467 44.655 45.100 0.037 0.000 0.846 90 G HN 0.709 nan 8.290 nan 0.000 0.585 91 I N 0.443 121.037 120.570 0.041 0.000 3.001 91 I HA 0.441 4.611 4.170 0.001 0.000 0.268 91 I C 1.440 177.632 176.117 0.126 0.000 1.267 91 I CA 0.356 61.736 61.300 0.133 0.000 1.472 91 I CB -0.885 37.110 38.000 -0.009 0.000 1.089 91 I HN 1.645 nan 8.210 nan 0.000 0.468 92 G N 1.886 110.723 108.800 0.062 0.000 2.901 92 G HA2 -0.341 3.619 3.960 0.001 0.000 0.654 92 G HA3 -0.341 3.619 3.960 0.001 0.000 0.654 92 G C 0.049 174.968 174.900 0.032 0.000 1.550 92 G CA -0.018 45.111 45.100 0.049 0.000 0.978 92 G HN 1.047 nan 8.290 nan 0.000 0.566 93 N N -1.592 117.120 118.700 0.020 0.000 2.641 93 N HA 0.053 4.794 4.740 0.001 0.000 0.267 93 N C -0.003 175.498 175.510 -0.015 0.000 1.087 93 N CA 2.611 55.665 53.050 0.008 0.000 0.731 93 N CB -0.918 37.581 38.487 0.021 0.000 0.886 93 N HN 2.193 nan 8.380 nan 0.000 0.547 94 S N -0.526 115.162 115.700 -0.020 0.000 2.588 94 S HA 0.422 4.892 4.470 0.001 0.000 0.269 94 S C -0.312 174.276 174.600 -0.020 0.000 1.157 94 S CA -0.939 57.239 58.200 -0.036 0.000 0.824 94 S CB 1.681 64.838 63.200 -0.071 0.000 1.126 94 S HN 0.033 nan 8.310 nan 0.000 0.464 95 D N 0.494 120.883 120.400 -0.018 0.000 2.349 95 D HA 0.044 4.684 4.640 0.001 0.000 0.214 95 D C 1.776 178.078 176.300 0.004 0.000 1.063 95 D CA 0.451 54.449 54.000 -0.003 0.000 0.847 95 D CB 0.216 41.017 40.800 0.003 0.000 0.933 95 D HN 0.786 nan 8.370 nan 0.000 0.513 96 Q N 0.620 120.415 119.800 -0.008 0.000 2.439 96 Q HA -0.095 4.246 4.340 0.001 0.000 0.211 96 Q C 0.214 176.225 176.000 0.020 0.000 0.978 96 Q CA 0.734 56.541 55.803 0.007 0.000 0.897 96 Q CB 0.161 28.881 28.738 -0.031 0.000 0.956 96 Q HN -0.082 nan 8.270 nan 0.000 0.483 97 E N -0.591 119.618 120.200 0.014 0.000 4.788 97 E HA -0.213 4.137 4.350 0.001 0.000 0.194 97 E C -0.357 176.268 176.600 0.043 0.000 1.477 97 E CA 1.525 57.942 56.400 0.029 0.000 2.443 97 E CB -0.830 28.896 29.700 0.043 0.000 2.075 97 E HN 0.436 nan 8.360 nan 0.000 0.466 98 M N 0.080 119.734 119.600 0.089 0.000 2.753 98 M HA 0.384 4.865 4.480 0.001 0.000 0.299 98 M C -0.107 176.284 176.300 0.151 0.000 1.219 98 M CA -0.410 54.969 55.300 0.131 0.000 0.900 98 M CB 1.259 33.980 32.600 0.202 0.000 1.628 98 M HN 0.252 nan 8.290 nan 0.000 0.502 99 Q N 0.892 120.755 119.800 0.105 0.000 2.321 99 Q HA 0.344 4.684 4.340 0.001 0.000 0.270 99 Q C -1.265 174.638 176.000 -0.162 0.000 1.032 99 Q CA -0.543 55.253 55.803 -0.011 0.000 0.784 99 Q CB 2.939 31.639 28.738 -0.064 0.000 1.264 99 Q HN 0.492 nan 8.270 nan 0.000 0.448 100 Q N 1.739 121.307 119.800 -0.387 0.000 2.454 100 Q HA 0.232 4.573 4.340 0.001 0.000 0.247 100 Q C -1.063 174.649 176.000 -0.480 0.000 1.028 100 Q CA -0.103 55.193 55.803 -0.845 0.000 0.910 100 Q CB 0.632 28.864 28.738 -0.843 0.000 1.276 100 Q HN 0.379 nan 8.270 nan 0.000 0.489 101 L N 2.938 123.871 121.223 -0.484 0.000 2.346 101 L HA 0.306 4.646 4.340 0.001 0.000 0.276 101 L C -0.196 176.495 176.870 -0.299 0.000 1.006 101 L CA -0.195 54.461 54.840 -0.308 0.000 0.817 101 L CB 1.506 43.424 42.059 -0.236 0.000 1.272 101 L HN 0.765 nan 8.230 nan 0.000 0.421 102 N N 3.925 122.478 118.700 -0.245 0.000 2.663 102 N HA 0.110 4.851 4.740 0.001 0.000 0.250 102 N C 0.511 175.869 175.510 -0.253 0.000 1.129 102 N CA -0.175 52.739 53.050 -0.227 0.000 0.995 102 N CB 0.513 38.887 38.487 -0.189 0.000 1.324 102 N HN 0.595 nan 8.380 nan 0.000 0.512 103 L N 1.477 122.548 121.223 -0.253 0.000 2.627 103 L HA 0.118 4.458 4.340 0.001 0.000 0.233 103 L C 1.040 177.765 176.870 -0.241 0.000 1.144 103 L CA 0.204 54.880 54.840 -0.275 0.000 0.892 103 L CB -0.237 41.659 42.059 -0.272 0.000 1.039 103 L HN 0.509 nan 8.230 nan 0.000 0.442 104 E N -0.508 119.570 120.200 -0.204 0.000 2.404 104 E HA 0.262 4.613 4.350 0.001 0.000 0.261 104 E C 1.211 177.703 176.600 -0.179 0.000 1.074 104 E CA 0.767 57.071 56.400 -0.160 0.000 0.917 104 E CB 0.698 30.322 29.700 -0.126 0.000 0.965 104 E HN 0.222 nan 8.360 nan 0.000 0.433 105 G N 3.185 111.903 108.800 -0.138 0.000 3.181 105 G HA2 -0.404 3.557 3.960 0.001 0.000 0.322 105 G HA3 -0.404 3.557 3.960 0.001 0.000 0.322 105 G C -0.538 174.268 174.900 -0.157 0.000 1.246 105 G CA 0.917 45.940 45.100 -0.129 0.000 0.989 105 G HN 0.575 nan 8.290 nan 0.000 0.607 106 K N 2.234 122.501 120.400 -0.223 0.000 2.258 106 K HA 0.513 4.833 4.320 0.001 0.000 0.264 106 K C 0.979 177.373 176.600 -0.345 0.000 1.007 106 K CA 0.442 56.566 56.287 -0.272 0.000 0.941 106 K CB 0.312 32.588 32.500 -0.374 0.000 0.966 106 K HN 0.772 nan 8.250 nan 0.000 0.480 107 N N -0.132 118.410 118.700 -0.263 0.000 2.376 107 N HA -0.096 4.644 4.740 0.001 0.000 0.177 107 N C 0.206 175.519 175.510 -0.328 0.000 1.024 107 N CA 0.389 53.270 53.050 -0.282 0.000 0.893 107 N CB -0.544 37.812 38.487 -0.218 0.000 0.980 107 N HN 0.702 nan 8.380 nan 0.000 0.439 108 Y N -0.697 119.360 120.300 -0.404 0.000 2.230 108 Y HA 0.595 5.146 4.550 0.000 0.000 0.354 108 Y C 0.252 175.958 175.900 -0.322 0.000 1.343 108 Y CA -1.868 55.934 58.100 -0.497 0.000 1.693 108 Y CB -0.118 37.797 38.460 -0.909 0.000 1.553 108 Y HN 0.078 nan 8.280 nan 0.000 0.599 109 C N 0.070 119.266 119.300 -0.173 0.000 3.224 109 C HA 0.597 5.058 4.460 0.001 0.000 0.348 109 C C -1.179 173.825 174.990 0.024 0.000 1.242 109 C CA 0.138 59.050 59.018 -0.176 0.000 1.180 109 C CB 0.916 28.518 27.740 -0.230 0.000 1.458 109 C HN 1.307 nan 8.230 nan 0.000 0.485 110 T N 0.817 115.385 114.554 0.023 0.000 2.912 110 T HA 0.788 5.139 4.350 0.001 0.000 0.299 110 T C -0.651 174.060 174.700 0.020 0.000 1.052 110 T CA -0.092 62.062 62.100 0.092 0.000 0.996 110 T CB 1.770 70.745 68.868 0.178 0.000 1.070 110 T HN 1.756 nan 8.240 nan 0.000 0.465 111 A N 2.665 125.498 122.820 0.020 0.000 2.654 111 A HA 0.482 4.802 4.320 0.001 0.000 0.345 111 A C 0.965 178.484 177.584 -0.108 0.000 1.368 111 A CA -0.925 51.071 52.037 -0.068 0.000 0.895 111 A CB 0.005 18.954 19.000 -0.086 0.000 1.143 111 A HN 0.861 nan 8.150 nan 0.000 0.490 112 K N 0.728 121.053 120.400 -0.125 0.000 2.417 112 K HA 0.032 4.352 4.320 0.001 0.000 0.196 112 K C 0.333 176.640 176.600 -0.488 0.000 1.023 112 K CA 0.811 57.017 56.287 -0.135 0.000 1.122 112 K CB -0.085 32.418 32.500 0.005 0.000 0.850 112 K HN 0.533 nan 8.250 nan 0.000 0.521 113 T N -0.908 113.218 114.554 -0.713 0.000 3.393 113 T HA 0.385 4.736 4.350 0.001 0.000 0.255 113 T C -0.233 173.998 174.700 -0.782 0.000 1.008 113 T CA -0.677 60.527 62.100 -1.493 0.000 1.053 113 T CB -0.322 67.905 68.868 -1.068 0.000 1.120 113 T HN 0.024 nan 8.240 nan 0.000 0.538 114 L N 3.064 123.963 121.223 -0.540 0.000 2.307 114 L HA 0.713 5.054 4.340 0.001 0.000 0.284 114 L C -0.318 176.361 176.870 -0.318 0.000 1.023 114 L CA -1.408 53.157 54.840 -0.459 0.000 0.810 114 L CB 1.222 42.799 42.059 -0.803 0.000 1.231 114 L HN 0.614 nan 8.230 nan 0.000 0.423 115 Y N 2.445 122.573 120.300 -0.285 0.000 2.974 115 Y HA 0.811 5.362 4.550 0.000 0.000 0.310 115 Y C -1.222 174.713 175.900 0.058 0.000 1.526 115 Y CA -1.416 56.741 58.100 0.094 0.000 1.087 115 Y CB 1.801 40.393 38.460 0.220 0.000 1.404 115 Y HN 0.319 nan 8.280 nan 0.000 0.491 116 I N 1.719 122.293 120.570 0.007 0.000 2.590 116 I HA 0.405 4.575 4.170 0.001 0.000 0.283 116 I C -1.056 174.989 176.117 -0.119 0.000 1.154 116 I CA -0.147 61.026 61.300 -0.212 0.000 1.067 116 I CB 1.619 39.482 38.000 -0.229 0.000 1.243 116 I HN 0.784 nan 8.210 nan 0.000 0.451 117 S N 4.630 120.222 115.700 -0.181 0.000 2.572 117 S HA -0.016 4.454 4.470 0.001 0.000 0.262 117 S C 1.035 175.580 174.600 -0.092 0.000 1.375 117 S CA 0.247 58.421 58.200 -0.044 0.000 0.996 117 S CB 0.314 63.483 63.200 -0.052 0.000 0.892 117 S HN 0.783 nan 8.310 nan 0.000 0.562 118 D N 0.055 120.417 120.400 -0.065 0.000 2.269 118 D HA -0.064 4.576 4.640 0.001 0.000 0.208 118 D C 0.614 176.881 176.300 -0.054 0.000 0.963 118 D CA 0.543 54.479 54.000 -0.105 0.000 0.864 118 D CB -0.322 40.469 40.800 -0.015 0.000 0.936 118 D HN 0.281 nan 8.370 nan 0.000 0.505 119 S N 0.407 116.089 115.700 -0.031 0.000 2.849 119 S HA 0.104 4.574 4.470 0.001 0.000 0.244 119 S C -0.598 173.978 174.600 -0.040 0.000 1.297 119 S CA -0.385 57.803 58.200 -0.020 0.000 1.241 119 S CB -0.280 62.918 63.200 -0.003 0.000 0.958 119 S HN 0.133 nan 8.310 nan 0.000 0.489 120 D N 0.640 121.005 120.400 -0.058 0.000 2.364 120 D HA 0.285 4.925 4.640 0.001 0.000 0.251 120 D C 0.548 176.822 176.300 -0.043 0.000 1.282 120 D CA -0.331 53.633 54.000 -0.060 0.000 0.927 120 D CB 0.842 41.578 40.800 -0.106 0.000 1.267 120 D HN -0.091 nan 8.370 nan 0.000 0.531 121 K N 0.518 120.909 120.400 -0.015 0.000 2.209 121 K HA -0.053 4.268 4.320 0.001 0.000 0.204 121 K C 0.425 177.034 176.600 0.015 0.000 1.048 121 K CA 0.583 56.870 56.287 0.000 0.000 0.940 121 K CB 0.133 32.640 32.500 0.013 0.000 0.729 121 K HN 0.353 nan 8.250 nan 0.000 0.451 122 R N 1.518 122.035 120.500 0.029 0.000 2.483 122 R HA -0.011 4.329 4.340 0.001 0.000 0.329 122 R C -0.021 176.326 176.300 0.079 0.000 0.961 122 R CA 0.174 56.316 56.100 0.069 0.000 1.041 122 R CB 0.142 30.500 30.300 0.098 0.000 0.930 122 R HN -0.126 nan 8.270 nan 0.000 0.413 123 K N 2.391 122.841 120.400 0.083 0.000 2.589 123 K HA -0.001 4.319 4.320 0.001 0.000 0.192 123 K C 0.042 176.620 176.600 -0.036 0.000 1.029 123 K CA 0.672 56.978 56.287 0.032 0.000 1.031 123 K CB -0.183 32.342 32.500 0.041 0.000 0.821 123 K HN 0.637 nan 8.250 nan 0.000 0.502 124 H N -1.066 118.079 119.070 0.126 0.000 2.990 124 H HA 0.324 4.880 4.556 0.000 0.000 0.336 124 H C -0.928 174.558 175.328 0.264 0.000 1.306 124 H CA -0.795 55.346 56.048 0.155 0.000 1.118 124 H CB 1.875 31.674 29.762 0.062 0.000 1.856 124 H HN -0.035 nan 8.280 nan 0.000 0.538 125 F N -0.364 119.696 119.950 0.183 0.000 2.807 125 F HA 0.657 5.184 4.527 0.001 0.000 0.316 125 F C -2.244 173.633 175.800 0.128 0.000 1.162 125 F CA -0.949 57.125 58.000 0.123 0.000 0.910 125 F CB 1.572 40.632 39.000 0.100 0.000 1.314 125 F HN 0.348 nan 8.300 nan 0.000 0.454 126 M N 2.702 122.369 119.600 0.111 0.000 2.386 126 M HA 0.511 4.991 4.480 0.001 0.000 0.293 126 M C -1.624 174.777 176.300 0.170 0.000 1.120 126 M CA -0.573 54.725 55.300 -0.002 0.000 0.909 126 M CB 2.651 35.261 32.600 0.016 0.000 1.661 126 M HN 0.601 nan 8.290 nan 0.000 0.452 127 L N 2.471 123.756 121.223 0.103 0.000 2.290 127 L HA 0.434 4.774 4.340 0.001 0.000 0.284 127 L C -0.051 176.870 176.870 0.086 0.000 1.078 127 L CA -0.417 54.513 54.840 0.151 0.000 0.815 127 L CB 0.945 43.083 42.059 0.131 0.000 1.162 127 L HN 0.703 nan 8.230 nan 0.000 0.435 128 S N 2.319 118.076 115.700 0.093 0.000 2.474 128 S HA 0.505 4.975 4.470 0.001 0.000 0.321 128 S C -0.348 174.305 174.600 0.089 0.000 1.080 128 S CA -0.840 57.405 58.200 0.074 0.000 1.106 128 S CB 1.525 64.759 63.200 0.058 0.000 0.984 128 S HN 0.262 nan 8.310 nan 0.000 0.464 129 V N 3.317 123.295 119.914 0.107 0.000 2.184 129 V HA 0.302 4.422 4.120 0.001 0.000 0.262 129 V C 0.574 176.770 176.094 0.170 0.000 1.209 129 V CA -0.810 61.559 62.300 0.116 0.000 1.070 129 V CB -0.632 31.233 31.823 0.071 0.000 1.244 129 V HN 0.877 nan 8.190 nan 0.000 0.477 130 K N 3.717 124.209 120.400 0.152 0.000 2.494 130 K HA 0.307 4.627 4.320 0.001 0.000 0.273 130 K C -0.389 176.309 176.600 0.163 0.000 0.970 130 K CA 0.965 57.347 56.287 0.158 0.000 0.963 130 K CB 0.229 32.804 32.500 0.125 0.000 0.913 130 K HN 0.587 nan 8.250 nan 0.000 0.502 131 M N 3.144 122.847 119.600 0.171 0.000 2.523 131 M HA 0.370 4.851 4.480 0.001 0.000 0.287 131 M C -1.547 174.819 176.300 0.110 0.000 1.160 131 M CA -0.751 54.564 55.300 0.025 0.000 0.902 131 M CB 1.729 34.340 32.600 0.019 0.000 1.752 131 M HN 0.578 nan 8.290 nan 0.000 0.504 132 F N -1.100 118.822 119.950 -0.047 0.000 2.719 132 F HA 0.672 5.199 4.527 0.001 0.000 0.309 132 F C -1.868 173.841 175.800 -0.151 0.000 1.138 132 F CA -1.346 56.584 58.000 -0.118 0.000 0.943 132 F CB 0.674 39.659 39.000 -0.025 0.000 1.304 132 F HN 0.442 nan 8.300 nan 0.000 0.445 133 Y N 1.143 121.629 120.300 0.311 0.000 2.336 133 Y HA 0.432 4.982 4.550 0.001 0.000 0.331 133 Y C 1.684 177.781 175.900 0.328 0.000 1.211 133 Y CA 0.140 58.373 58.100 0.222 0.000 1.346 133 Y CB 1.366 39.928 38.460 0.170 0.000 1.271 133 Y HN 0.968 nan 8.280 nan 0.000 0.538 134 G N 1.981 111.010 108.800 0.383 0.000 2.596 134 G HA2 -0.390 3.570 3.960 0.001 0.000 0.223 134 G HA3 -0.390 3.570 3.960 0.001 0.000 0.223 134 G C 1.145 176.206 174.900 0.268 0.000 1.120 134 G CA 1.305 46.594 45.100 0.315 0.000 0.752 134 G HN 0.839 nan 8.290 nan 0.000 0.596 135 N N 0.260 119.100 118.700 0.234 0.000 2.627 135 N HA -0.021 4.720 4.740 0.001 0.000 0.196 135 N C 0.944 176.524 175.510 0.118 0.000 1.268 135 N CA 1.167 54.306 53.050 0.149 0.000 0.904 135 N CB -0.031 38.526 38.487 0.116 0.000 1.016 135 N HN 0.283 nan 8.380 nan 0.000 0.448 136 S N -1.285 114.491 115.700 0.127 0.000 2.608 136 S HA -0.190 4.280 4.470 0.001 0.000 0.256 136 S C -0.435 174.195 174.600 0.051 0.000 1.270 136 S CA 1.167 59.356 58.200 -0.019 0.000 1.465 136 S CB -1.405 61.748 63.200 -0.079 0.000 1.833 136 S HN 0.530 nan 8.310 nan 0.000 0.641 137 D N 3.121 123.626 120.400 0.175 0.000 2.426 137 D HA 0.250 4.891 4.640 0.001 0.000 0.261 137 D C 0.064 176.524 176.300 0.266 0.000 1.245 137 D CA 0.464 54.599 54.000 0.225 0.000 0.917 137 D CB 0.269 41.256 40.800 0.312 0.000 1.123 137 D HN 0.225 nan 8.370 nan 0.000 0.508 138 D N 1.673 122.173 120.400 0.167 0.000 2.339 138 D HA 0.181 4.821 4.640 0.001 0.000 0.245 138 D C 1.116 177.496 176.300 0.133 0.000 1.115 138 D CA -0.237 53.850 54.000 0.144 0.000 0.917 138 D CB 0.905 41.746 40.800 0.068 0.000 1.192 138 D HN 0.428 nan 8.370 nan 0.000 0.428 139 I N -1.371 119.268 120.570 0.114 0.000 4.670 139 I HA 0.412 4.582 4.170 0.001 0.000 0.339 139 I C 0.823 177.017 176.117 0.129 0.000 1.310 139 I CA -0.350 61.026 61.300 0.125 0.000 1.288 139 I CB 0.281 38.330 38.000 0.082 0.000 1.427 139 I HN 0.511 nan 8.210 nan 0.000 0.494 140 G N 1.987 110.841 108.800 0.091 0.000 2.712 140 G HA2 -0.098 3.862 3.960 0.001 0.000 0.683 140 G HA3 -0.098 3.862 3.960 0.001 0.000 0.683 140 G C -0.731 174.143 174.900 -0.043 0.000 1.320 140 G CA -0.463 44.615 45.100 -0.036 0.000 0.847 140 G HN 0.120 nan 8.290 nan 0.000 0.553 141 V N 0.759 120.573 119.914 -0.166 0.000 2.583 141 V HA 0.606 4.726 4.120 0.001 0.000 0.287 141 V C 0.217 176.067 176.094 -0.407 0.000 1.051 141 V CA 0.075 62.305 62.300 -0.116 0.000 1.010 141 V CB 0.819 32.590 31.823 -0.086 0.000 0.988 141 V HN 0.568 nan 8.190 nan 0.000 0.478 142 F N 4.479 124.306 119.950 -0.205 0.000 2.492 142 F HA 0.695 5.222 4.527 0.000 0.000 0.327 142 F C 0.020 175.701 175.800 -0.198 0.000 1.079 142 F CA -0.750 57.031 58.000 -0.365 0.000 0.967 142 F CB 1.487 40.226 39.000 -0.435 0.000 1.169 142 F HN 0.181 nan 8.300 nan 0.000 0.472 143 L N 1.809 123.031 121.223 -0.002 0.000 2.346 143 L HA 0.552 4.892 4.340 0.001 0.000 0.274 143 L C -0.083 176.878 176.870 0.150 0.000 1.007 143 L CA -0.826 54.065 54.840 0.085 0.000 0.818 143 L CB 2.252 44.347 42.059 0.060 0.000 1.284 143 L HN 0.735 nan 8.230 nan 0.000 0.424 144 S N 0.862 116.567 115.700 0.009 0.000 2.617 144 S HA 0.247 4.717 4.470 0.001 0.000 0.269 144 S C -0.102 174.443 174.600 -0.092 0.000 1.292 144 S CA -0.795 57.294 58.200 -0.185 0.000 1.010 144 S CB 1.142 64.103 63.200 -0.398 0.000 0.944 144 S HN 0.579 nan 8.310 nan 0.000 0.536 145 K N 1.474 121.840 120.400 -0.057 0.000 2.155 145 K HA 0.117 4.438 4.320 0.001 0.000 0.240 145 K C 0.039 176.730 176.600 0.151 0.000 1.193 145 K CA -0.197 56.161 56.287 0.118 0.000 1.104 145 K CB -0.402 32.215 32.500 0.195 0.000 1.558 145 K HN 0.722 nan 8.250 nan 0.000 0.313 146 R N 2.399 122.915 120.500 0.027 0.000 1.532 146 R HA -0.189 4.151 4.340 0.001 0.000 0.381 146 R C -1.421 174.849 176.300 -0.049 0.000 1.305 146 R CA 0.508 56.592 56.100 -0.026 0.000 1.279 146 R CB -0.591 29.698 30.300 -0.018 0.000 3.596 146 R HN 0.527 nan 8.270 nan 0.000 0.477 147 I N 4.128 124.540 120.570 -0.263 0.000 2.569 147 I HA 0.328 4.498 4.170 0.001 0.000 0.296 147 I C 0.028 176.027 176.117 -0.196 0.000 1.028 147 I CA -0.898 60.188 61.300 -0.358 0.000 1.082 147 I CB 2.016 39.563 38.000 -0.755 0.000 1.264 147 I HN 0.456 nan 8.210 nan 0.000 0.429 148 K N 5.169 125.533 120.400 -0.060 0.000 2.263 148 K HA 0.428 4.749 4.320 0.001 0.000 0.272 148 K C -0.882 175.687 176.600 -0.052 0.000 1.033 148 K CA -0.534 55.660 56.287 -0.154 0.000 0.884 148 K CB 1.402 33.800 32.500 -0.170 0.000 1.107 148 K HN 0.418 nan 8.250 nan 0.000 0.460 149 V N 6.827 126.735 119.914 -0.009 0.000 2.617 149 V HA -0.019 4.101 4.120 0.001 0.000 0.304 149 V C 0.544 176.601 176.094 -0.061 0.000 1.040 149 V CA 0.430 62.729 62.300 -0.003 0.000 1.149 149 V CB -0.129 31.681 31.823 -0.021 0.000 0.914 149 V HN 0.686 nan 8.190 nan 0.000 0.487 150 I N 2.227 122.777 120.570 -0.033 0.000 3.067 150 I HA 0.629 4.799 4.170 0.001 0.000 0.312 150 I C 0.812 176.945 176.117 0.027 0.000 1.073 150 I CA -0.544 60.750 61.300 -0.010 0.000 1.016 150 I CB 2.268 40.266 38.000 -0.004 0.000 1.227 150 I HN 0.511 nan 8.210 nan 0.000 0.456 151 S N 0.707 116.452 115.700 0.076 0.000 2.503 151 S HA 0.258 4.728 4.470 0.001 0.000 0.215 151 S C 0.385 175.095 174.600 0.185 0.000 1.003 151 S CA 0.098 58.405 58.200 0.178 0.000 0.910 151 S CB -0.021 63.306 63.200 0.212 0.000 0.790 151 S HN 0.801 nan 8.310 nan 0.000 0.514 152 K N 0.747 121.215 120.400 0.113 0.000 2.707 152 K HA 0.238 4.559 4.320 0.001 0.000 0.275 152 K C -3.511 173.142 176.600 0.089 0.000 1.060 152 K CA -0.971 55.377 56.287 0.101 0.000 0.969 152 K CB 0.654 33.206 32.500 0.086 0.000 1.379 152 K HN -0.171 nan 8.250 nan 0.000 0.409 153 P HA -0.017 nan 4.420 nan 0.000 0.258 153 P C -1.036 176.361 177.300 0.161 0.000 1.172 153 P CA 0.257 63.440 63.100 0.138 0.000 0.762 153 P CB 0.617 32.436 31.700 0.197 0.000 0.764 154 S N 3.877 119.650 115.700 0.123 0.000 2.473 154 S HA 0.145 4.615 4.470 0.001 0.000 0.312 154 S C 0.178 174.912 174.600 0.223 0.000 1.087 154 S CA -0.523 57.745 58.200 0.114 0.000 1.077 154 S CB -0.201 63.019 63.200 0.033 0.000 1.065 154 S HN 0.227 nan 8.310 nan 0.000 0.510 155 K N 3.790 124.358 120.400 0.279 0.000 2.166 155 K HA 0.127 4.448 4.320 0.001 0.000 0.273 155 K C -0.225 176.471 176.600 0.160 0.000 1.095 155 K CA -0.014 56.444 56.287 0.284 0.000 0.985 155 K CB 0.142 32.699 32.500 0.095 0.000 1.172 155 K HN 0.160 nan 8.250 nan 0.000 0.401 156 K N 2.561 123.051 120.400 0.150 0.000 2.376 156 K HA 0.299 4.620 4.320 0.001 0.000 0.257 156 K C -0.261 176.384 176.600 0.074 0.000 0.939 156 K CA -1.024 55.306 56.287 0.073 0.000 0.809 156 K CB 1.859 34.372 32.500 0.021 0.000 1.121 156 K HN 0.101 nan 8.250 nan 0.000 0.425 157 K N 0.787 121.225 120.400 0.062 0.000 2.118 157 K HA 0.053 4.373 4.320 0.001 0.000 0.240 157 K C 1.119 177.745 176.600 0.044 0.000 1.035 157 K CA 0.109 56.434 56.287 0.063 0.000 0.899 157 K CB 0.443 32.974 32.500 0.051 0.000 1.085 157 K HN 0.438 nan 8.250 nan 0.000 0.498 158 Q N -0.033 119.799 119.800 0.054 0.000 2.592 158 Q HA -0.111 4.229 4.340 0.001 0.000 0.219 158 Q C -0.463 175.554 176.000 0.029 0.000 0.984 158 Q CA 0.715 56.554 55.803 0.060 0.000 0.911 158 Q CB -0.147 28.627 28.738 0.060 0.000 0.962 158 Q HN 0.379 nan 8.270 nan 0.000 0.532 159 S N 0.279 115.984 115.700 0.009 0.000 2.465 159 S HA 0.060 4.531 4.470 0.001 0.000 0.307 159 S C -0.090 174.483 174.600 -0.045 0.000 1.187 159 S CA -0.489 57.707 58.200 -0.007 0.000 1.141 159 S CB 0.088 63.286 63.200 -0.003 0.000 1.108 159 S HN 0.248 nan 8.310 nan 0.000 0.525 160 L N 6.375 127.561 121.223 -0.061 0.000 2.912 160 L HA 0.131 4.472 4.340 0.001 0.000 0.246 160 L C 1.827 178.641 176.870 -0.093 0.000 1.371 160 L CA 0.564 55.315 54.840 -0.149 0.000 1.196 160 L CB -1.042 40.915 42.059 -0.169 0.000 1.596 160 L HN 0.686 nan 8.230 nan 0.000 0.429 161 K N -1.285 119.078 120.400 -0.061 0.000 2.031 161 K HA -0.139 4.181 4.320 0.001 0.000 0.205 161 K C 1.632 178.216 176.600 -0.027 0.000 1.049 161 K CA 1.138 57.408 56.287 -0.028 0.000 0.939 161 K CB -0.089 32.402 32.500 -0.015 0.000 0.717 161 K HN 0.208 nan 8.250 nan 0.000 0.438 162 N N 0.674 119.346 118.700 -0.047 0.000 2.300 162 N HA -0.104 4.637 4.740 0.001 0.000 0.179 162 N C 1.304 176.791 175.510 -0.039 0.000 1.016 162 N CA 1.465 54.495 53.050 -0.034 0.000 0.876 162 N CB 0.268 38.733 38.487 -0.038 0.000 0.979 162 N HN 0.397 nan 8.380 nan 0.000 0.432 163 A N 0.724 123.480 122.820 -0.106 0.000 2.621 163 A HA -0.344 3.976 4.320 0.001 0.000 0.235 163 A C 1.559 179.134 177.584 -0.014 0.000 0.477 163 A CA 2.248 54.218 52.037 -0.111 0.000 1.115 163 A CB -2.182 16.855 19.000 0.061 0.000 1.400 163 A HN 0.480 nan 8.150 nan 0.000 0.691 164 D N -0.363 120.045 120.400 0.013 0.000 2.149 164 D HA -0.050 4.591 4.640 0.001 0.000 0.198 164 D C 1.792 178.089 176.300 -0.006 0.000 0.990 164 D CA 1.663 55.682 54.000 0.031 0.000 0.839 164 D CB -0.224 40.602 40.800 0.043 0.000 0.948 164 D HN 0.673 nan 8.370 nan 0.000 0.460 165 L N -0.256 120.934 121.223 -0.055 0.000 2.179 165 L HA 0.007 4.347 4.340 0.001 0.000 0.208 165 L C 0.919 177.706 176.870 -0.139 0.000 1.096 165 L CA 0.127 54.911 54.840 -0.093 0.000 0.779 165 L CB -0.064 41.933 42.059 -0.104 0.000 0.922 165 L HN 0.005 nan 8.230 nan 0.000 0.443 166 C N 1.373 120.557 119.300 -0.192 0.000 2.651 166 C HA 0.191 4.652 4.460 0.001 0.000 0.410 166 C C 0.734 175.685 174.990 -0.064 0.000 1.372 166 C CA -1.392 57.470 59.018 -0.261 0.000 1.707 166 C CB -1.176 26.191 27.740 -0.622 0.000 2.501 166 C HN 0.095 nan 8.230 nan 0.000 0.598 167 I N 3.877 124.399 120.570 -0.081 0.000 2.581 167 I HA 0.244 4.414 4.170 0.001 0.000 0.285 167 I C 1.057 177.229 176.117 0.092 0.000 1.129 167 I CA 0.919 62.214 61.300 -0.009 0.000 1.397 167 I CB -0.006 37.955 38.000 -0.064 0.000 1.399 167 I HN 0.844 nan 8.210 nan 0.000 0.537 168 A N 5.014 127.919 122.820 0.140 0.000 2.271 168 A HA 0.586 4.906 4.320 0.001 0.000 0.288 168 A C 0.502 178.083 177.584 -0.006 0.000 1.094 168 A CA -0.445 51.624 52.037 0.054 0.000 0.828 168 A CB 0.695 19.619 19.000 -0.127 0.000 1.091 168 A HN 0.612 nan 8.150 nan 0.000 0.493 169 S N -0.838 114.838 115.700 -0.040 0.000 2.592 169 S HA 0.375 4.845 4.470 0.001 0.000 0.256 169 S C 1.665 176.288 174.600 0.038 0.000 1.369 169 S CA 1.162 59.370 58.200 0.012 0.000 0.984 169 S CB -0.157 63.054 63.200 0.019 0.000 0.919 169 S HN 2.490 nan 8.310 nan 0.000 0.576 170 G N 0.605 109.466 108.800 0.100 0.000 2.494 170 G HA2 -0.347 3.613 3.960 0.001 0.000 0.252 170 G HA3 -0.347 3.613 3.960 0.001 0.000 0.252 170 G C 0.608 175.588 174.900 0.133 0.000 1.025 170 G CA 1.520 46.698 45.100 0.131 0.000 0.638 170 G HN 1.754 nan 8.290 nan 0.000 0.544 171 T N 1.289 115.900 114.554 0.095 0.000 2.940 171 T HA 0.422 4.772 4.350 0.001 0.000 0.309 171 T C 0.739 175.506 174.700 0.111 0.000 1.056 171 T CA 0.600 62.766 62.100 0.110 0.000 1.137 171 T CB 0.852 69.748 68.868 0.046 0.000 0.976 171 T HN 0.833 nan 8.240 nan 0.000 0.547 172 K N 3.258 123.702 120.400 0.074 0.000 2.322 172 K HA 0.429 4.749 4.320 0.001 0.000 0.283 172 K C -0.224 176.318 176.600 -0.096 0.000 1.042 172 K CA -0.757 55.420 56.287 -0.184 0.000 0.958 172 K CB 0.834 33.016 32.500 -0.529 0.000 0.984 172 K HN 0.649 nan 8.250 nan 0.000 0.473 173 V N -1.593 118.283 119.914 -0.062 0.000 2.789 173 V HA 0.828 4.949 4.120 0.001 0.000 0.311 173 V C -0.726 175.416 176.094 0.079 0.000 1.073 173 V CA -1.010 61.293 62.300 0.004 0.000 0.921 173 V CB 1.586 33.426 31.823 0.029 0.000 1.009 173 V HN 0.965 nan 8.190 nan 0.000 0.426 174 A N 5.041 127.900 122.820 0.064 0.000 2.330 174 A HA 0.961 5.282 4.320 0.001 0.000 0.327 174 A C -0.820 176.844 177.584 0.134 0.000 1.155 174 A CA -0.685 51.438 52.037 0.142 0.000 0.803 174 A CB 1.188 20.204 19.000 0.028 0.000 1.208 174 A HN 1.609 nan 8.150 nan 0.000 0.477 175 L N 0.849 122.199 121.223 0.213 0.000 2.362 175 L HA 0.924 5.264 4.340 0.001 0.000 0.275 175 L C -0.577 176.561 176.870 0.447 0.000 0.998 175 L CA -0.684 54.260 54.840 0.173 0.000 0.820 175 L CB 0.873 42.941 42.059 0.015 0.000 1.270 175 L HN 0.609 nan 8.230 nan 0.000 0.415 176 F N -0.578 119.675 119.950 0.505 0.000 2.579 176 F HA 0.686 5.213 4.527 0.000 0.000 0.324 176 F C -0.554 175.512 175.800 0.443 0.000 1.058 176 F CA -1.034 57.323 58.000 0.595 0.000 0.944 176 F CB 1.629 40.998 39.000 0.615 0.000 1.245 176 F HN 0.653 nan 8.300 nan 0.000 0.477 177 N N 2.389 121.339 118.700 0.417 0.000 2.399 177 N HA 0.442 5.183 4.740 0.001 0.000 0.280 177 N C -1.517 174.021 175.510 0.046 0.000 1.008 177 N CA -0.504 52.524 53.050 -0.036 0.000 0.894 177 N CB 1.482 39.554 38.487 -0.691 0.000 1.273 177 N HN 0.839 nan 8.380 nan 0.000 0.486 178 R N 2.229 122.794 120.500 0.109 0.000 2.803 178 R HA 0.613 4.954 4.340 0.001 0.000 0.276 178 R C -0.984 175.303 176.300 -0.022 0.000 0.978 178 R CA -0.836 55.292 56.100 0.047 0.000 0.939 178 R CB 1.684 32.063 30.300 0.131 0.000 1.179 178 R HN 0.342 nan 8.270 nan 0.000 0.472 179 L N 0.907 122.102 121.223 -0.047 0.000 2.386 179 L HA 0.479 4.820 4.340 0.001 0.000 0.271 179 L C 0.980 177.821 176.870 -0.049 0.000 0.993 179 L CA -0.524 54.275 54.840 -0.069 0.000 0.819 179 L CB 1.707 43.707 42.059 -0.098 0.000 1.294 179 L HN 0.703 nan 8.230 nan 0.000 0.414 180 R N 1.080 121.549 120.500 -0.051 0.000 4.018 180 R HA -0.282 4.058 4.340 0.001 0.000 0.412 180 R C 0.541 176.823 176.300 -0.030 0.000 1.112 180 R CA 1.175 57.249 56.100 -0.043 0.000 1.358 180 R CB -0.774 29.499 30.300 -0.045 0.000 1.925 180 R HN 0.821 nan 8.270 nan 0.000 0.561 181 S N -1.638 114.049 115.700 -0.022 0.000 3.286 181 S HA -0.130 4.340 4.470 0.001 0.000 0.272 181 S C -0.970 173.618 174.600 -0.020 0.000 1.318 181 S CA 0.800 58.991 58.200 -0.014 0.000 0.794 181 S CB -0.603 62.587 63.200 -0.016 0.000 1.023 181 S HN 0.467 nan 8.310 nan 0.000 0.706 182 Q N 1.137 120.924 119.800 -0.022 0.000 2.341 182 Q HA 0.610 4.950 4.340 0.001 0.000 0.268 182 Q C 1.049 177.034 176.000 -0.024 0.000 1.013 182 Q CA 0.480 56.268 55.803 -0.026 0.000 0.798 182 Q CB 1.578 30.299 28.738 -0.028 0.000 1.253 182 Q HN 0.299 nan 8.270 nan 0.000 0.457 183 T N 1.616 116.153 114.554 -0.028 0.000 2.736 183 T HA -0.227 4.123 4.350 0.001 0.000 0.265 183 T C 1.274 175.972 174.700 -0.003 0.000 1.031 183 T CA 2.721 64.809 62.100 -0.020 0.000 1.155 183 T CB -0.073 68.775 68.868 -0.033 0.000 0.849 183 T HN 0.486 nan 8.240 nan 0.000 0.471 184 V N 0.484 120.394 119.914 -0.008 0.000 2.788 184 V HA 0.087 4.208 4.120 0.001 0.000 0.251 184 V C 2.717 178.794 176.094 -0.028 0.000 1.068 184 V CA 1.499 63.796 62.300 -0.005 0.000 1.090 184 V CB -1.044 30.777 31.823 -0.002 0.000 0.710 184 V HN 0.660 nan 8.190 nan 0.000 0.467 185 S N 0.655 116.330 115.700 -0.042 0.000 2.399 185 S HA -0.133 4.337 4.470 0.001 0.000 0.231 185 S C 1.171 175.709 174.600 -0.103 0.000 1.022 185 S CA 1.030 59.193 58.200 -0.063 0.000 0.983 185 S CB -1.546 61.617 63.200 -0.062 0.000 0.803 185 S HN 0.655 nan 8.310 nan 0.000 0.480 186 T N 3.428 117.911 114.554 -0.119 0.000 2.437 186 T HA -0.068 4.282 4.350 0.001 0.000 0.212 186 T C -0.038 174.417 174.700 -0.409 0.000 1.046 186 T CA 0.886 62.849 62.100 -0.229 0.000 1.191 186 T CB -0.466 68.262 68.868 -0.233 0.000 1.010 186 T HN 0.493 nan 8.240 nan 0.000 0.462 187 R N 2.233 122.484 120.500 -0.415 0.000 2.538 187 R HA 0.414 4.755 4.340 0.001 0.000 0.292 187 R C -1.285 174.892 176.300 -0.206 0.000 1.008 187 R CA -0.779 55.091 56.100 -0.383 0.000 0.896 187 R CB 1.739 31.938 30.300 -0.169 0.000 1.187 187 R HN 0.599 nan 8.270 nan 0.000 0.440 188 Y N 1.728 122.197 120.300 0.282 0.000 2.377 188 Y HA 0.307 4.857 4.550 0.000 0.000 0.339 188 Y C 0.566 176.730 175.900 0.440 0.000 1.011 188 Y CA -1.140 57.223 58.100 0.438 0.000 1.093 188 Y CB 1.244 39.959 38.460 0.425 0.000 1.201 188 Y HN 0.324 nan 8.280 nan 0.000 0.455 189 L N 5.603 127.220 121.223 0.657 0.000 2.742 189 L HA -0.008 4.332 4.340 0.001 0.000 0.275 189 L C -0.171 177.086 176.870 0.645 0.000 1.141 189 L CA 0.738 55.859 54.840 0.470 0.000 0.987 189 L CB -0.478 41.598 42.059 0.028 0.000 1.319 189 L HN 0.779 nan 8.230 nan 0.000 0.478 190 H N 4.004 123.340 119.070 0.443 0.000 2.834 190 H HA 0.517 5.074 4.556 0.001 0.000 0.369 190 H C -1.201 174.393 175.328 0.444 0.000 1.174 190 H CA -0.855 55.444 56.048 0.418 0.000 1.165 190 H CB 2.422 32.396 29.762 0.353 0.000 1.820 190 H HN 0.352 nan 8.280 nan 0.000 0.558 191 V N 1.360 120.915 119.914 -0.599 0.000 2.347 191 V HA 0.359 4.479 4.120 0.001 0.000 0.280 191 V C -0.016 175.652 176.094 -0.711 0.000 1.021 191 V CA -0.746 61.233 62.300 -0.535 0.000 0.847 191 V CB 1.163 32.722 31.823 -0.440 0.000 0.990 191 V HN 0.693 nan 8.190 nan 0.000 0.444 192 E N 3.758 123.704 120.200 -0.424 0.000 1.998 192 E HA 0.451 4.801 4.350 0.001 0.000 0.257 192 E C 1.250 177.704 176.600 -0.243 0.000 1.038 192 E CA 0.404 56.602 56.400 -0.336 0.000 0.869 192 E CB 0.839 30.268 29.700 -0.451 0.000 1.135 192 E HN 1.247 nan 8.360 nan 0.000 0.430 193 G N 2.595 111.271 108.800 -0.206 0.000 2.377 193 G HA2 -0.369 3.592 3.960 0.001 0.000 0.250 193 G HA3 -0.369 3.592 3.960 0.001 0.000 0.250 193 G C 0.842 175.639 174.900 -0.171 0.000 1.039 193 G CA 0.323 45.332 45.100 -0.151 0.000 0.625 193 G HN 0.850 nan 8.290 nan 0.000 0.526 194 G N -1.298 107.355 108.800 -0.244 0.000 3.987 194 G HA2 0.074 4.035 3.960 0.001 0.000 0.220 194 G HA3 0.074 4.035 3.960 0.001 0.000 0.220 194 G C -0.374 174.311 174.900 -0.357 0.000 0.871 194 G CA 0.513 45.445 45.100 -0.280 0.000 0.881 194 G HN 0.743 nan 8.290 nan 0.000 0.674 195 N N 1.164 119.692 118.700 -0.286 0.000 2.558 195 N HA 0.547 5.287 4.740 0.001 0.000 0.242 195 N C -0.307 175.136 175.510 -0.111 0.000 0.979 195 N CA -0.595 52.358 53.050 -0.162 0.000 0.931 195 N CB 0.280 38.746 38.487 -0.035 0.000 1.122 195 N HN 0.102 nan 8.380 nan 0.000 0.508 196 F N 2.406 122.381 119.950 0.041 0.000 2.623 196 F HA 0.035 4.563 4.527 0.000 0.000 0.386 196 F C 1.690 177.614 175.800 0.207 0.000 1.068 196 F CA 0.435 58.496 58.000 0.103 0.000 1.265 196 F CB -0.101 38.925 39.000 0.043 0.000 1.026 196 F HN 0.585 nan 8.300 nan 0.000 0.568 197 H N 0.423 119.641 119.070 0.246 0.000 3.476 197 H HA 0.902 5.458 4.556 0.001 0.000 0.317 197 H C -1.439 174.061 175.328 0.287 0.000 1.674 197 H CA -1.209 54.974 56.048 0.225 0.000 1.247 197 H CB 1.648 31.508 29.762 0.163 0.000 1.740 197 H HN 0.546 nan 8.280 nan 0.000 0.667 198 A N 1.452 124.123 122.820 -0.249 0.000 2.943 198 A HA 0.377 4.697 4.320 0.001 0.000 0.327 198 A C -0.411 176.950 177.584 -0.373 0.000 1.141 198 A CA -0.346 51.578 52.037 -0.189 0.000 0.773 198 A CB 0.397 19.418 19.000 0.036 0.000 1.143 198 A HN 0.618 nan 8.150 nan 0.000 0.463 199 S N 0.592 115.967 115.700 -0.543 0.000 2.585 199 S HA 0.360 4.830 4.470 0.001 0.000 0.273 199 S C 1.271 175.869 174.600 -0.003 0.000 1.339 199 S CA 0.388 58.509 58.200 -0.132 0.000 1.028 199 S CB 0.464 63.751 63.200 0.144 0.000 0.906 199 S HN 1.254 nan 8.310 nan 0.000 0.528 200 S N 2.355 118.074 115.700 0.033 0.000 2.574 200 S HA 0.334 4.804 4.470 0.001 0.000 0.242 200 S C 0.523 175.232 174.600 0.183 0.000 0.982 200 S CA -0.443 57.763 58.200 0.010 0.000 0.977 200 S CB 0.417 63.597 63.200 -0.034 0.000 0.814 200 S HN 0.617 nan 8.310 nan 0.000 0.464 201 Q N 0.411 120.359 119.800 0.247 0.000 2.519 201 Q HA 0.370 4.710 4.340 0.001 0.000 0.248 201 Q C -0.184 175.953 176.000 0.227 0.000 0.804 201 Q CA 0.687 56.638 55.803 0.248 0.000 0.979 201 Q CB 0.554 29.410 28.738 0.197 0.000 1.282 201 Q HN 0.319 nan 8.270 nan 0.000 0.558 202 Q N 0.315 120.197 119.800 0.137 0.000 2.312 202 Q HA 0.339 4.680 4.340 0.001 0.000 0.263 202 Q C -1.277 174.728 176.000 0.008 0.000 0.995 202 Q CA -0.418 55.255 55.803 -0.216 0.000 0.853 202 Q CB 1.620 29.950 28.738 -0.681 0.000 1.300 202 Q HN 0.310 nan 8.270 nan 0.000 0.448 203 W N 1.598 122.784 121.300 -0.189 0.000 2.781 203 W HA 0.734 5.394 4.660 0.001 0.000 0.333 203 W C -0.733 175.752 176.519 -0.055 0.000 1.047 203 W CA -1.334 55.986 57.345 -0.042 0.000 1.236 203 W CB 0.766 30.085 29.460 -0.234 0.000 1.394 203 W HN 0.610 nan 8.180 nan 0.000 0.466 204 G N 1.248 110.197 108.800 0.248 0.000 2.451 204 G HA2 0.634 4.594 3.960 0.001 0.000 0.303 204 G HA3 0.634 4.594 3.960 0.001 0.000 0.303 204 G C -1.281 173.377 174.900 -0.404 0.000 1.166 204 G CA -0.824 44.180 45.100 -0.161 0.000 0.884 204 G HN 0.796 nan 8.290 nan 0.000 0.514 205 A N 0.403 122.866 122.820 -0.596 0.000 2.318 205 A HA 0.785 5.105 4.320 0.001 0.000 0.317 205 A C -1.108 176.002 177.584 -0.790 0.000 1.159 205 A CA -0.599 51.138 52.037 -0.501 0.000 0.799 205 A CB 0.563 19.402 19.000 -0.268 0.000 1.194 205 A HN 0.505 nan 8.150 nan 0.000 0.479 206 F N 1.129 120.935 119.950 -0.240 0.000 2.480 206 F HA 0.618 5.145 4.527 0.000 0.000 0.329 206 F C -0.311 175.262 175.800 -0.378 0.000 1.091 206 F CA -0.729 57.104 58.000 -0.279 0.000 0.972 206 F CB 1.465 40.385 39.000 -0.133 0.000 1.150 206 F HN 0.471 nan 8.300 nan 0.000 0.467 207 F N 2.808 122.770 119.950 0.020 0.000 2.456 207 F HA 0.293 4.821 4.527 0.001 0.000 0.358 207 F C 0.505 176.118 175.800 -0.311 0.000 1.095 207 F CA -0.434 57.429 58.000 -0.227 0.000 1.216 207 F CB 0.692 39.433 39.000 -0.433 0.000 1.125 207 F HN 0.301 nan 8.300 nan 0.000 0.549 208 I N 4.853 125.371 120.570 -0.086 0.000 2.373 208 I HA 0.159 4.330 4.170 0.001 0.000 0.287 208 I C -0.190 175.908 176.117 -0.032 0.000 1.124 208 I CA -0.112 61.164 61.300 -0.039 0.000 1.273 208 I CB -1.010 37.002 38.000 0.021 0.000 1.578 208 I HN 0.388 nan 8.210 nan 0.000 0.572 209 H N 4.078 123.218 119.070 0.117 0.000 2.732 209 H HA 0.187 4.744 4.556 0.001 0.000 0.351 209 H C -0.201 175.165 175.328 0.063 0.000 1.090 209 H CA -0.233 55.863 56.048 0.080 0.000 1.431 209 H CB 1.316 31.122 29.762 0.074 0.000 1.447 209 H HN 0.335 nan 8.280 nan 0.000 0.582 210 L N 2.645 123.976 121.223 0.179 0.000 2.399 210 L HA 0.397 4.737 4.340 0.001 0.000 0.265 210 L C -0.562 176.370 176.870 0.104 0.000 1.089 210 L CA -0.197 54.711 54.840 0.113 0.000 0.802 210 L CB 0.685 42.794 42.059 0.084 0.000 1.180 210 L HN 0.460 nan 8.230 nan 0.000 0.454 211 L N 0.536 121.810 121.223 0.084 0.000 2.251 211 L HA 0.493 4.834 4.340 0.001 0.000 0.244 211 L C -1.087 175.818 176.870 0.058 0.000 1.095 211 L CA -1.128 53.756 54.840 0.074 0.000 0.910 211 L CB 1.737 43.845 42.059 0.081 0.000 1.516 211 L HN 0.455 nan 8.230 nan 0.000 0.429 212 D N 0.251 120.681 120.400 0.050 0.000 2.304 212 D HA 0.066 4.706 4.640 0.001 0.000 0.250 212 D C -0.157 176.166 176.300 0.039 0.000 1.107 212 D CA -0.215 53.809 54.000 0.039 0.000 0.885 212 D CB 1.948 42.767 40.800 0.032 0.000 1.192 212 D HN 0.466 nan 8.370 nan 0.000 0.436 213 D N 0.782 121.201 120.400 0.032 0.000 2.104 213 D HA -0.115 4.525 4.640 0.001 0.000 0.194 213 D C -0.047 176.270 176.300 0.028 0.000 0.994 213 D CA 1.254 55.271 54.000 0.029 0.000 0.830 213 D CB 0.069 40.882 40.800 0.021 0.000 0.959 213 D HN 0.391 nan 8.370 nan 0.000 0.452 214 D N 0.735 121.150 120.400 0.024 0.000 2.256 214 D HA 0.223 4.864 4.640 0.001 0.000 0.250 214 D C -0.047 176.269 176.300 0.026 0.000 1.093 214 D CA 0.043 54.057 54.000 0.023 0.000 0.882 214 D CB 0.952 41.762 40.800 0.017 0.000 1.185 214 D HN -0.128 nan 8.370 nan 0.000 0.437 215 E N 0.595 120.812 120.200 0.028 0.000 2.238 215 E HA 0.368 4.718 4.350 0.001 0.000 0.267 215 E C -0.134 176.482 176.600 0.026 0.000 0.887 215 E CA -0.528 55.890 56.400 0.031 0.000 0.769 215 E CB 1.967 31.690 29.700 0.038 0.000 1.187 215 E HN 0.484 nan 8.360 nan 0.000 0.416 216 S N 1.303 117.018 115.700 0.026 0.000 2.448 216 S HA 0.275 4.745 4.470 0.001 0.000 0.271 216 S C 0.487 175.103 174.600 0.027 0.000 1.145 216 S CA -0.594 57.619 58.200 0.021 0.000 1.022 216 S CB 0.365 63.573 63.200 0.014 0.000 1.202 216 S HN 0.480 nan 8.310 nan 0.000 0.479 217 E N 0.511 120.726 120.200 0.025 0.000 2.435 217 E HA 0.162 4.512 4.350 0.001 0.000 0.256 217 E C 1.025 177.655 176.600 0.050 0.000 1.245 217 E CA 0.152 56.570 56.400 0.031 0.000 0.989 217 E CB -0.362 29.353 29.700 0.025 0.000 0.983 217 E HN 0.819 nan 8.360 nan 0.000 0.480 218 G N 0.096 108.929 108.800 0.055 0.000 3.124 218 G HA2 -0.044 3.916 3.960 0.001 0.000 0.212 218 G HA3 -0.044 3.916 3.960 0.001 0.000 0.212 218 G C 0.451 175.428 174.900 0.128 0.000 1.181 218 G CA -0.011 45.133 45.100 0.073 0.000 0.803 218 G HN 0.356 nan 8.290 nan 0.000 0.529 219 E N -0.280 120.003 120.200 0.139 0.000 2.549 219 E HA 0.221 4.571 4.350 0.001 0.000 0.200 219 E C 0.298 176.964 176.600 0.111 0.000 0.732 219 E CA -0.582 55.950 56.400 0.219 0.000 0.987 219 E CB 0.342 30.123 29.700 0.134 0.000 1.810 219 E HN 0.023 nan 8.360 nan 0.000 0.377 220 E N 0.073 120.185 120.200 -0.146 0.000 2.604 220 E HA -0.237 4.113 4.350 0.001 0.000 0.255 220 E C -0.241 176.169 176.600 -0.317 0.000 1.164 220 E CA 0.603 56.810 56.400 -0.321 0.000 0.737 220 E CB -2.937 26.675 29.700 -0.147 0.000 1.317 220 E HN 0.382 nan 8.360 nan 0.000 0.417 221 F N 1.182 121.124 119.950 -0.014 0.000 2.355 221 F HA 0.085 4.612 4.527 0.001 0.000 0.365 221 F C 1.090 176.862 175.800 -0.046 0.000 1.075 221 F CA 0.437 58.425 58.000 -0.021 0.000 0.959 221 F CB -0.806 38.186 39.000 -0.014 0.000 0.913 221 F HN -0.088 nan 8.300 nan 0.000 0.539 222 T N 2.440 117.019 114.554 0.042 0.000 2.749 222 T HA 0.632 4.983 4.350 0.001 0.000 0.287 222 T C 0.091 174.807 174.700 0.026 0.000 0.970 222 T CA -0.689 61.410 62.100 -0.001 0.000 0.980 222 T CB 1.052 69.904 68.868 -0.027 0.000 0.924 222 T HN 0.738 nan 8.240 nan 0.000 0.456 223 V N 1.748 121.664 119.914 0.003 0.000 3.170 223 V HA 0.777 4.897 4.120 0.001 0.000 0.309 223 V C 0.184 176.288 176.094 0.018 0.000 1.071 223 V CA -1.119 61.188 62.300 0.011 0.000 1.063 223 V CB 0.745 32.544 31.823 -0.040 0.000 1.123 223 V HN 0.959 nan 8.190 nan 0.000 0.464 224 R N -0.159 120.363 120.500 0.035 0.000 2.930 224 R HA 0.547 4.887 4.340 0.001 0.000 0.257 224 R C -0.726 175.587 176.300 0.021 0.000 1.107 224 R CA -0.638 55.478 56.100 0.027 0.000 0.999 224 R CB 1.375 31.697 30.300 0.036 0.000 1.209 224 R HN 0.929 nan 8.270 nan 0.000 0.486 225 D N -0.677 119.728 120.400 0.008 0.000 2.539 225 D HA 0.451 5.091 4.640 0.001 0.000 0.280 225 D C 0.271 176.557 176.300 -0.024 0.000 1.208 225 D CA 0.537 54.527 54.000 -0.016 0.000 1.088 225 D CB 0.567 41.353 40.800 -0.023 0.000 1.149 225 D HN 0.632 nan 8.370 nan 0.000 0.596 226 G N -1.075 107.678 108.800 -0.079 0.000 2.877 226 G HA2 -0.241 3.719 3.960 0.001 0.000 0.279 226 G HA3 -0.241 3.719 3.960 0.001 0.000 0.279 226 G C -0.720 174.086 174.900 -0.156 0.000 1.431 226 G CA -0.464 44.576 45.100 -0.100 0.000 0.883 226 G HN 0.359 nan 8.290 nan 0.000 0.547 227 Y N -0.930 119.362 120.300 -0.013 0.000 2.281 227 Y HA 0.526 5.077 4.550 0.001 0.000 0.337 227 Y C 1.567 177.353 175.900 -0.190 0.000 1.304 227 Y CA -0.115 57.906 58.100 -0.132 0.000 1.465 227 Y CB 0.582 38.903 38.460 -0.232 0.000 1.350 227 Y HN 0.451 nan 8.280 nan 0.000 0.575 228 I N 1.715 122.239 120.570 -0.077 0.000 2.321 228 I HA 0.218 4.389 4.170 0.001 0.000 0.291 228 I C -0.885 175.023 176.117 -0.347 0.000 0.998 228 I CA -0.516 60.703 61.300 -0.135 0.000 1.227 228 I CB 0.659 38.609 38.000 -0.083 0.000 1.368 228 I HN 0.554 nan 8.210 nan 0.000 0.466 229 H N 4.410 123.447 119.070 -0.054 0.000 2.529 229 H HA 0.378 4.934 4.556 0.000 0.000 0.348 229 H C -0.945 174.339 175.328 -0.072 0.000 1.152 229 H CA -0.510 55.491 56.048 -0.079 0.000 1.202 229 H CB 1.005 30.768 29.762 0.002 0.000 1.562 229 H HN 0.355 nan 8.280 nan 0.000 0.515 230 Y N 0.901 121.265 120.300 0.107 0.000 2.712 230 Y HA 0.136 4.686 4.550 0.001 0.000 0.333 230 Y C 1.684 177.602 175.900 0.030 0.000 1.225 230 Y CA 1.585 59.707 58.100 0.036 0.000 1.499 230 Y CB 0.374 38.853 38.460 0.031 0.000 1.288 230 Y HN 1.042 nan 8.280 nan 0.000 0.575 231 G N 1.658 110.562 108.800 0.174 0.000 2.284 231 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 231 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 231 G C 0.156 175.088 174.900 0.053 0.000 1.009 231 G CA -0.239 44.912 45.100 0.084 0.000 0.625 231 G HN 0.544 nan 8.290 nan 0.000 0.501 232 Q N 1.166 121.003 119.800 0.063 0.000 2.524 232 Q HA 0.519 4.859 4.340 0.001 0.000 0.246 232 Q C 0.266 176.288 176.000 0.036 0.000 1.063 232 Q CA 1.130 56.964 55.803 0.052 0.000 0.945 232 Q CB 0.414 29.191 28.738 0.065 0.000 1.292 232 Q HN 0.286 nan 8.270 nan 0.000 0.518 233 T N 1.502 116.084 114.554 0.047 0.000 2.767 233 T HA 0.501 4.851 4.350 0.001 0.000 0.288 233 T C -1.032 173.706 174.700 0.062 0.000 0.963 233 T CA -0.667 61.465 62.100 0.053 0.000 1.019 233 T CB 0.440 69.343 68.868 0.059 0.000 0.923 233 T HN 0.421 nan 8.240 nan 0.000 0.468 234 V N 1.268 121.223 119.914 0.068 0.000 2.532 234 V HA 0.586 4.706 4.120 0.001 0.000 0.294 234 V C -0.346 175.803 176.094 0.092 0.000 1.036 234 V CA -1.242 61.111 62.300 0.088 0.000 0.876 234 V CB 1.317 33.189 31.823 0.081 0.000 1.012 234 V HN 0.726 nan 8.190 nan 0.000 0.432 235 K N 4.178 124.630 120.400 0.086 0.000 2.202 235 K HA 0.753 5.073 4.320 0.001 0.000 0.264 235 K C -0.826 175.803 176.600 0.048 0.000 1.010 235 K CA -0.622 55.691 56.287 0.043 0.000 0.940 235 K CB 1.079 33.596 32.500 0.028 0.000 0.983 235 K HN 0.879 nan 8.250 nan 0.000 0.475 236 L N 1.605 122.816 121.223 -0.020 0.000 2.404 236 L HA 0.472 4.812 4.340 0.001 0.000 0.272 236 L C -0.841 176.075 176.870 0.076 0.000 0.980 236 L CA -1.274 53.566 54.840 -0.000 0.000 0.836 236 L CB 1.585 43.572 42.059 -0.121 0.000 1.238 236 L HN 0.158 nan 8.230 nan 0.000 0.408 237 V N 1.831 121.864 119.914 0.197 0.000 2.439 237 V HA 0.229 4.349 4.120 0.001 0.000 0.282 237 V C 0.214 176.526 176.094 0.363 0.000 1.039 237 V CA -0.389 62.063 62.300 0.253 0.000 0.913 237 V CB 1.844 33.804 31.823 0.228 0.000 0.983 237 V HN 0.952 nan 8.190 nan 0.000 0.460 238 C N 4.579 124.082 119.300 0.339 0.000 2.514 238 C HA 0.244 4.704 4.460 0.001 0.000 0.392 238 C C 2.093 177.148 174.990 0.108 0.000 1.294 238 C CA 0.236 59.358 59.018 0.174 0.000 1.957 238 C CB 0.498 28.333 27.740 0.158 0.000 2.541 238 C HN 1.112 nan 8.230 nan 0.000 0.569 239 S N 3.813 119.513 115.700 -0.001 0.000 2.402 239 S HA -0.147 4.323 4.470 0.001 0.000 0.229 239 S C 1.710 176.310 174.600 -0.001 0.000 1.021 239 S CA 1.455 59.713 58.200 0.097 0.000 0.974 239 S CB -0.590 62.641 63.200 0.051 0.000 0.800 239 S HN 0.922 nan 8.310 nan 0.000 0.484 240 V N 3.186 123.043 119.914 -0.095 0.000 2.216 240 V HA -0.149 3.971 4.120 0.001 0.000 0.243 240 V C 2.605 178.666 176.094 -0.055 0.000 1.044 240 V CA 2.782 65.029 62.300 -0.088 0.000 0.995 240 V CB -1.324 30.427 31.823 -0.120 0.000 0.633 240 V HN 0.776 nan 8.190 nan 0.000 0.446 241 T N -3.428 111.082 114.554 -0.073 0.000 3.057 241 T HA 0.369 4.720 4.350 0.001 0.000 0.254 241 T C 1.720 176.409 174.700 -0.019 0.000 1.094 241 T CA 1.125 63.184 62.100 -0.069 0.000 1.088 241 T CB 0.437 69.218 68.868 -0.144 0.000 0.934 241 T HN 1.668 nan 8.240 nan 0.000 0.497 242 G N 1.385 110.199 108.800 0.024 0.000 2.268 242 G HA2 -0.249 3.711 3.960 0.001 0.000 0.240 242 G HA3 -0.249 3.711 3.960 0.001 0.000 0.240 242 G C 0.268 175.210 174.900 0.071 0.000 1.010 242 G CA 0.156 45.292 45.100 0.061 0.000 0.618 242 G HN 0.458 nan 8.290 nan 0.000 0.516 243 M N 1.194 120.825 119.600 0.051 0.000 2.228 243 M HA 0.501 4.982 4.480 0.001 0.000 0.303 243 M C 0.681 177.085 176.300 0.173 0.000 1.099 243 M CA 1.021 56.373 55.300 0.086 0.000 1.171 243 M CB 0.395 32.992 32.600 -0.005 0.000 1.412 243 M HN 1.052 nan 8.290 nan 0.000 0.447 244 A N 2.693 125.622 122.820 0.182 0.000 2.422 244 A HA 0.739 5.060 4.320 0.001 0.000 0.302 244 A C -0.880 176.743 177.584 0.065 0.000 1.041 244 A CA -0.752 51.344 52.037 0.098 0.000 0.708 244 A CB 1.216 20.176 19.000 -0.066 0.000 1.257 244 A HN 0.798 nan 8.150 nan 0.000 0.414 245 L N 2.570 123.725 121.223 -0.113 0.000 2.395 245 L HA 0.341 4.681 4.340 0.001 0.000 0.269 245 L C -1.855 174.898 176.870 -0.196 0.000 1.133 245 L CA -1.809 52.836 54.840 -0.325 0.000 0.812 245 L CB 1.027 42.757 42.059 -0.550 0.000 1.125 245 L HN 0.480 nan 8.230 nan 0.000 0.452 246 P HA -0.033 nan 4.420 nan 0.000 0.270 246 P C -0.990 176.257 177.300 -0.089 0.000 1.216 246 P CA -0.088 62.947 63.100 -0.109 0.000 0.788 246 P CB 0.284 31.914 31.700 -0.117 0.000 0.883 247 R N 1.439 121.913 120.500 -0.044 0.000 2.473 247 R HA 0.125 4.465 4.340 0.001 0.000 0.315 247 R C -0.276 176.016 176.300 -0.013 0.000 0.972 247 R CA -0.203 55.891 56.100 -0.009 0.000 1.047 247 R CB -0.508 29.803 30.300 0.017 0.000 0.932 247 R HN 0.302 nan 8.270 nan 0.000 0.411 248 L N 4.204 125.444 121.223 0.030 0.000 2.332 248 L HA 0.548 4.888 4.340 0.001 0.000 0.269 248 L C 0.372 177.287 176.870 0.075 0.000 1.016 248 L CA -1.012 53.875 54.840 0.079 0.000 0.809 248 L CB 1.095 43.323 42.059 0.281 0.000 1.280 248 L HN 0.569 nan 8.230 nan 0.000 0.447 249 I N 2.645 123.242 120.570 0.045 0.000 2.411 249 I HA 0.336 4.507 4.170 0.001 0.000 0.284 249 I C -0.006 176.027 176.117 -0.139 0.000 1.012 249 I CA -0.494 60.807 61.300 0.002 0.000 1.119 249 I CB 1.628 39.678 38.000 0.083 0.000 1.261 249 I HN 0.448 nan 8.210 nan 0.000 0.448 250 I N 4.885 125.329 120.570 -0.210 0.000 2.471 250 I HA 0.489 4.659 4.170 0.001 0.000 0.286 250 I C -0.155 175.955 176.117 -0.012 0.000 1.079 250 I CA -0.166 60.942 61.300 -0.319 0.000 1.398 250 I CB 0.270 38.078 38.000 -0.321 0.000 1.403 250 I HN 0.522 nan 8.210 nan 0.000 0.530 251 R N 4.274 124.779 120.500 0.008 0.000 2.771 251 R HA 0.487 4.827 4.340 0.001 0.000 0.274 251 R C -0.785 175.401 176.300 -0.191 0.000 0.987 251 R CA -1.197 54.912 56.100 0.015 0.000 0.908 251 R CB 2.172 32.489 30.300 0.029 0.000 1.213 251 R HN 0.588 nan 8.270 nan 0.000 0.468 252 K N 0.664 120.661 120.400 -0.671 0.000 2.188 252 K HA 0.262 4.582 4.320 0.001 0.000 0.246 252 K C -0.795 175.606 176.600 -0.333 0.000 1.026 252 K CA -0.143 55.609 56.287 -0.890 0.000 0.871 252 K CB 0.786 32.683 32.500 -1.005 0.000 1.042 252 K HN 0.305 nan 8.250 nan 0.000 0.509 253 V N 1.766 121.526 119.914 -0.255 0.000 2.777 253 V HA 0.281 4.401 4.120 0.001 0.000 0.306 253 V C -2.011 174.004 176.094 -0.132 0.000 1.112 253 V CA -0.637 61.581 62.300 -0.136 0.000 0.917 253 V CB 1.963 33.752 31.823 -0.057 0.000 1.018 253 V HN 0.892 nan 8.190 nan 0.000 0.426 254 D N 4.603 124.939 120.400 -0.107 0.000 2.593 254 D HA 0.435 5.076 4.640 0.001 0.000 0.251 254 D C -0.262 175.997 176.300 -0.067 0.000 1.140 254 D CA -0.450 53.497 54.000 -0.089 0.000 0.855 254 D CB 1.732 42.479 40.800 -0.088 0.000 1.267 254 D HN 0.582 nan 8.370 nan 0.000 0.532 255 K N 3.318 123.683 120.400 -0.058 0.000 4.040 255 K HA -0.227 4.094 4.320 0.001 0.000 0.279 255 K C 0.282 176.851 176.600 -0.051 0.000 0.890 255 K CA 1.055 57.312 56.287 -0.050 0.000 0.782 255 K CB -0.816 31.658 32.500 -0.043 0.000 1.613 255 K HN 0.592 nan 8.250 nan 0.000 0.440 256 Q N -2.059 117.708 119.800 -0.055 0.000 2.378 256 Q HA -0.296 4.044 4.340 0.001 0.000 0.296 256 Q C -0.977 174.989 176.000 -0.058 0.000 1.209 256 Q CA 2.030 57.798 55.803 -0.058 0.000 0.910 256 Q CB -2.586 26.114 28.738 -0.063 0.000 1.240 256 Q HN 0.706 nan 8.270 nan 0.000 0.499 257 T N -3.288 111.230 114.554 -0.061 0.000 2.840 257 T HA 0.752 5.102 4.350 0.001 0.000 0.287 257 T C -0.074 174.583 174.700 -0.072 0.000 0.991 257 T CA -0.312 61.749 62.100 -0.065 0.000 0.964 257 T CB 2.005 70.840 68.868 -0.056 0.000 0.954 257 T HN 0.590 nan 8.240 nan 0.000 0.438 258 A N 5.628 128.402 122.820 -0.077 0.000 2.922 258 A HA 0.539 4.859 4.320 0.001 0.000 0.298 258 A C 0.776 178.338 177.584 -0.036 0.000 1.588 258 A CA -0.862 51.148 52.037 -0.046 0.000 1.288 258 A CB -0.843 18.150 19.000 -0.012 0.000 1.130 258 A HN 0.972 nan 8.150 nan 0.000 0.557 259 L N 2.281 123.462 121.223 -0.071 0.000 2.654 259 L HA -0.017 4.324 4.340 0.001 0.000 0.271 259 L C 1.091 177.929 176.870 -0.053 0.000 1.169 259 L CA -0.279 54.520 54.840 -0.068 0.000 0.947 259 L CB -0.391 41.613 42.059 -0.091 0.000 1.232 259 L HN 0.594 nan 8.230 nan 0.000 0.486 260 L N 1.777 122.981 121.223 -0.031 0.000 2.141 260 L HA -0.072 4.268 4.340 0.001 0.000 0.209 260 L C 0.549 177.402 176.870 -0.028 0.000 1.094 260 L CA 1.096 55.920 54.840 -0.027 0.000 0.763 260 L CB -0.290 41.744 42.059 -0.041 0.000 0.908 260 L HN 0.719 nan 8.230 nan 0.000 0.437 261 D N 1.329 121.712 120.400 -0.028 0.000 2.973 261 D HA 0.313 4.954 4.640 0.001 0.000 0.263 261 D C 0.081 176.376 176.300 -0.009 0.000 1.266 261 D CA 0.148 54.139 54.000 -0.016 0.000 0.975 261 D CB 0.811 41.601 40.800 -0.017 0.000 1.032 261 D HN 0.040 nan 8.370 nan 0.000 0.510 262 A N 1.382 124.203 122.820 0.001 0.000 2.280 262 A HA 0.339 4.659 4.320 0.001 0.000 0.320 262 A C 0.633 178.291 177.584 0.123 0.000 1.366 262 A CA -0.691 51.363 52.037 0.029 0.000 0.938 262 A CB 0.362 19.315 19.000 -0.078 0.000 1.157 262 A HN 0.147 nan 8.150 nan 0.000 0.536 263 D N 1.705 122.166 120.400 0.101 0.000 2.349 263 D HA -0.000 4.640 4.640 0.001 0.000 0.214 263 D C -0.002 176.381 176.300 0.138 0.000 1.063 263 D CA -0.056 53.999 54.000 0.092 0.000 0.847 263 D CB 0.215 41.033 40.800 0.031 0.000 0.933 263 D HN 0.552 nan 8.370 nan 0.000 0.513 264 D N 0.440 120.969 120.400 0.215 0.000 2.348 264 D HA 0.218 4.858 4.640 0.001 0.000 0.249 264 D C -2.592 173.878 176.300 0.283 0.000 1.110 264 D CA -1.816 52.332 54.000 0.247 0.000 0.967 264 D CB 0.907 41.837 40.800 0.216 0.000 1.139 264 D HN -0.043 nan 8.370 nan 0.000 0.466 265 P HA 0.102 nan 4.420 nan 0.000 0.290 265 P C -0.171 176.949 177.300 -0.299 0.000 1.276 265 P CA -0.710 62.286 63.100 -0.172 0.000 0.808 265 P CB 0.992 32.490 31.700 -0.337 0.000 0.966 266 V N 2.676 122.263 119.914 -0.545 0.000 2.452 266 V HA -0.004 4.117 4.120 0.001 0.000 0.286 266 V C 1.248 177.098 176.094 -0.407 0.000 0.995 266 V CA 0.815 62.742 62.300 -0.622 0.000 1.116 266 V CB -0.697 30.779 31.823 -0.580 0.000 0.954 266 V HN 0.635 nan 8.190 nan 0.000 0.473 267 S N 3.638 119.031 115.700 -0.512 0.000 2.681 267 S HA 0.404 4.874 4.470 0.001 0.000 0.270 267 S C -0.121 174.120 174.600 -0.599 0.000 1.209 267 S CA -0.576 57.254 58.200 -0.618 0.000 0.988 267 S CB 1.412 64.210 63.200 -0.670 0.000 1.006 267 S HN 0.802 nan 8.310 nan 0.000 0.558 268 Q N 0.954 120.536 119.800 -0.363 0.000 2.288 268 Q HA 0.453 4.793 4.340 0.001 0.000 0.254 268 Q C -0.271 175.678 176.000 -0.086 0.000 0.932 268 Q CA 0.284 55.981 55.803 -0.176 0.000 0.902 268 Q CB 0.200 28.874 28.738 -0.107 0.000 1.203 268 Q HN 0.695 nan 8.270 nan 0.000 0.415 269 L N 3.564 124.790 121.223 0.006 0.000 3.550 269 L HA -0.296 4.045 4.340 0.001 0.000 0.523 269 L C -0.904 176.101 176.870 0.225 0.000 1.312 269 L CA 0.253 55.152 54.840 0.098 0.000 0.864 269 L CB -1.528 40.601 42.059 0.117 0.000 1.592 269 L HN 0.822 nan 8.230 nan 0.000 0.859 270 H N 1.105 120.199 119.070 0.040 0.000 2.469 270 H HA 0.390 4.946 4.556 0.001 0.000 0.342 270 H C 0.017 175.397 175.328 0.088 0.000 1.115 270 H CA -1.234 54.866 56.048 0.087 0.000 1.204 270 H CB 1.295 31.156 29.762 0.165 0.000 1.492 270 H HN 0.071 nan 8.280 nan 0.000 0.499 271 K N 2.430 122.891 120.400 0.100 0.000 2.237 271 K HA 0.252 4.573 4.320 0.001 0.000 0.270 271 K C 0.067 176.731 176.600 0.107 0.000 1.015 271 K CA -0.143 56.186 56.287 0.071 0.000 0.949 271 K CB 1.026 33.526 32.500 0.000 0.000 0.976 271 K HN 0.665 nan 8.250 nan 0.000 0.472 272 C N -1.734 117.666 119.300 0.166 0.000 3.266 272 C HA 0.895 5.356 4.460 0.001 0.000 0.369 272 C C -1.354 173.791 174.990 0.258 0.000 1.580 272 C CA -0.788 58.327 59.018 0.162 0.000 1.165 272 C CB 1.163 29.033 27.740 0.217 0.000 1.835 272 C HN 0.894 nan 8.230 nan 0.000 0.433 273 A N -0.198 122.749 122.820 0.211 0.000 2.594 273 A HA 0.837 5.157 4.320 0.001 0.000 0.295 273 A C -1.647 176.062 177.584 0.208 0.000 1.071 273 A CA -0.343 51.952 52.037 0.431 0.000 0.685 273 A CB 0.849 20.164 19.000 0.525 0.000 1.285 273 A HN 1.000 nan 8.150 nan 0.000 0.405 274 F N 1.549 121.634 119.950 0.224 0.000 2.325 274 F HA 0.326 4.854 4.527 0.001 0.000 0.369 274 F C -0.246 175.371 175.800 -0.305 0.000 1.095 274 F CA -0.287 57.692 58.000 -0.035 0.000 1.082 274 F CB 1.138 40.089 39.000 -0.082 0.000 1.289 274 F HN 0.640 nan 8.300 nan 0.000 0.462 275 Y N 5.121 125.026 120.300 -0.659 0.000 2.587 275 Y HA 0.210 4.761 4.550 0.001 0.000 0.344 275 Y C -0.078 175.644 175.900 -0.296 0.000 1.061 275 Y CA -0.752 56.827 58.100 -0.868 0.000 1.370 275 Y CB 0.307 38.284 38.460 -0.806 0.000 1.163 275 Y HN 0.291 nan 8.280 nan 0.000 0.527 276 L N 7.503 128.388 121.223 -0.563 0.000 2.534 276 L HA -0.041 4.300 4.340 0.001 0.000 0.271 276 L C 0.375 176.789 176.870 -0.759 0.000 1.178 276 L CA 0.213 54.775 54.840 -0.464 0.000 0.907 276 L CB -0.264 41.600 42.059 -0.324 0.000 1.164 276 L HN 0.710 nan 8.230 nan 0.000 0.482 277 K N 2.677 122.872 120.400 -0.341 0.000 2.489 277 K HA 0.018 4.338 4.320 0.001 0.000 0.278 277 K C -0.039 176.467 176.600 -0.157 0.000 1.000 277 K CA -0.234 55.970 56.287 -0.139 0.000 1.012 277 K CB 0.203 32.713 32.500 0.016 0.000 0.903 277 K HN 0.496 nan 8.250 nan 0.000 0.485 278 D N 1.454 121.840 120.400 -0.023 0.000 2.689 278 D HA -0.146 4.495 4.640 0.001 0.000 0.237 278 D C -0.422 175.843 176.300 -0.058 0.000 1.148 278 D CA 1.796 55.801 54.000 0.009 0.000 0.656 278 D CB -1.775 39.037 40.800 0.020 0.000 1.050 278 D HN 0.869 nan 8.370 nan 0.000 0.426 279 T N -3.180 111.296 114.554 -0.131 0.000 3.442 279 T HA 0.364 4.715 4.350 0.001 0.000 0.295 279 T C 0.634 175.307 174.700 -0.046 0.000 1.007 279 T CA -0.173 61.861 62.100 -0.109 0.000 0.962 279 T CB 1.508 70.274 68.868 -0.169 0.000 1.187 279 T HN 0.157 nan 8.240 nan 0.000 0.490 280 E N 1.505 121.723 120.200 0.030 0.000 2.880 280 E HA -0.233 4.117 4.350 0.001 0.000 0.305 280 E C 0.378 177.106 176.600 0.214 0.000 1.377 280 E CA 0.567 57.021 56.400 0.090 0.000 1.484 280 E CB -0.942 28.786 29.700 0.045 0.000 1.884 280 E HN 0.416 nan 8.360 nan 0.000 0.555 281 R N 0.696 121.318 120.500 0.202 0.000 2.546 281 R HA 0.261 4.601 4.340 0.001 0.000 0.320 281 R C 0.355 176.881 176.300 0.376 0.000 1.021 281 R CA -0.125 56.190 56.100 0.357 0.000 1.088 281 R CB 0.248 30.667 30.300 0.198 0.000 1.278 281 R HN 0.165 nan 8.270 nan 0.000 0.557 282 M N 0.820 120.531 119.600 0.186 0.000 2.252 282 M HA 0.054 4.534 4.480 0.001 0.000 0.333 282 M C -0.438 176.022 176.300 0.266 0.000 1.111 282 M CA 0.835 56.229 55.300 0.157 0.000 1.140 282 M CB 0.291 32.901 32.600 0.016 0.000 1.538 282 M HN -0.045 nan 8.290 nan 0.000 0.448 283 Y N 1.062 121.423 120.300 0.102 0.000 2.773 283 Y HA 0.579 5.129 4.550 0.001 0.000 0.323 283 Y C -0.331 175.666 175.900 0.161 0.000 1.183 283 Y CA -1.345 56.855 58.100 0.167 0.000 1.144 283 Y CB 1.075 39.693 38.460 0.264 0.000 1.340 283 Y HN 0.538 nan 8.280 nan 0.000 0.531 284 L N 1.730 123.162 121.223 0.348 0.000 2.295 284 L HA 0.770 5.111 4.340 0.001 0.000 0.285 284 L C -0.880 176.240 176.870 0.415 0.000 1.035 284 L CA -0.731 54.270 54.840 0.267 0.000 0.806 284 L CB 1.089 43.195 42.059 0.079 0.000 1.214 284 L HN 0.639 nan 8.230 nan 0.000 0.426 285 C N 5.971 125.460 119.300 0.315 0.000 2.797 285 C HA 0.516 4.977 4.460 0.001 0.000 0.306 285 C C -0.432 174.631 174.990 0.120 0.000 1.207 285 C CA -1.052 58.087 59.018 0.201 0.000 1.507 285 C CB 1.542 29.347 27.740 0.108 0.000 2.028 285 C HN 1.067 nan 8.230 nan 0.000 0.475 286 L N 5.028 126.201 121.223 -0.084 0.000 2.455 286 L HA 0.356 4.697 4.340 0.001 0.000 0.272 286 L C 0.052 176.876 176.870 -0.076 0.000 1.174 286 L CA 1.066 55.822 54.840 -0.138 0.000 0.869 286 L CB 1.246 43.069 42.059 -0.394 0.000 1.130 286 L HN 0.948 nan 8.230 nan 0.000 0.474 287 S N 4.855 120.554 115.700 -0.002 0.000 2.480 287 S HA 0.279 4.749 4.470 0.001 0.000 0.286 287 S C 0.488 175.082 174.600 -0.010 0.000 1.180 287 S CA -0.757 57.448 58.200 0.008 0.000 1.075 287 S CB 1.426 64.662 63.200 0.060 0.000 0.996 287 S HN 0.570 nan 8.310 nan 0.000 0.487 288 Q N 2.102 121.888 119.800 -0.024 0.000 2.362 288 Q HA 0.010 4.351 4.340 0.001 0.000 0.210 288 Q C 0.544 176.550 176.000 0.009 0.000 0.924 288 Q CA 0.370 56.160 55.803 -0.022 0.000 0.982 288 Q CB -1.197 27.524 28.738 -0.028 0.000 1.028 288 Q HN 0.973 nan 8.270 nan 0.000 0.482 289 E N -1.199 119.020 120.200 0.031 0.000 1.765 289 E HA 0.339 4.689 4.350 0.001 0.000 0.116 289 E C -0.691 175.969 176.600 0.100 0.000 1.968 289 E CA -0.960 55.478 56.400 0.062 0.000 1.163 289 E CB 0.455 30.189 29.700 0.056 0.000 1.631 289 E HN -0.104 nan 8.360 nan 0.000 0.735 290 R N 0.880 121.450 120.500 0.116 0.000 2.349 290 R HA 0.492 4.833 4.340 0.001 0.000 0.299 290 R C -0.263 176.126 176.300 0.147 0.000 1.027 290 R CA -0.677 55.518 56.100 0.158 0.000 0.958 290 R CB 1.000 31.385 30.300 0.142 0.000 1.047 290 R HN 0.467 nan 8.270 nan 0.000 0.468 291 I N 4.799 125.480 120.570 0.186 0.000 2.618 291 I HA -0.018 4.152 4.170 0.001 0.000 0.284 291 I C 0.631 176.827 176.117 0.132 0.000 1.146 291 I CA 0.152 61.555 61.300 0.171 0.000 1.425 291 I CB 0.257 38.391 38.000 0.223 0.000 1.383 291 I HN 0.502 nan 8.210 nan 0.000 0.562 292 I N 4.872 125.512 120.570 0.118 0.000 3.580 292 I HA 0.490 4.660 4.170 0.001 0.000 0.296 292 I C -1.223 174.966 176.117 0.119 0.000 1.146 292 I CA -0.848 60.512 61.300 0.101 0.000 1.051 292 I CB 1.457 39.517 38.000 0.100 0.000 1.364 292 I HN 0.645 nan 8.210 nan 0.000 0.482 293 Q N 0.821 120.694 119.800 0.122 0.000 2.241 293 Q HA 0.693 5.034 4.340 0.001 0.000 0.262 293 Q C -1.811 174.343 176.000 0.257 0.000 1.014 293 Q CA -0.572 55.329 55.803 0.163 0.000 0.885 293 Q CB 2.666 31.458 28.738 0.090 0.000 1.311 293 Q HN 0.574 nan 8.270 nan 0.000 0.461 294 F N -0.018 119.989 119.950 0.096 0.000 2.601 294 F HA 0.243 4.770 4.527 0.000 0.000 0.309 294 F C 0.391 176.248 175.800 0.095 0.000 1.089 294 F CA -0.713 57.335 58.000 0.079 0.000 0.940 294 F CB 2.305 41.346 39.000 0.068 0.000 1.273 294 F HN 0.564 nan 8.300 nan 0.000 0.450 295 Q N 3.465 122.838 119.800 -0.712 0.000 2.311 295 Q HA 0.260 4.600 4.340 0.001 0.000 0.203 295 Q C 0.254 176.054 176.000 -0.333 0.000 0.954 295 Q CA 0.971 56.522 55.803 -0.419 0.000 0.885 295 Q CB -0.011 28.494 28.738 -0.388 0.000 0.963 295 Q HN 0.849 nan 8.270 nan 0.000 0.471 296 A N 0.759 123.265 122.820 -0.523 0.000 2.434 296 A HA -0.129 4.191 4.320 0.001 0.000 0.686 296 A C 0.370 177.876 177.584 -0.129 0.000 0.138 296 A CA 0.430 52.389 52.037 -0.130 0.000 0.027 296 A CB -1.404 17.502 19.000 -0.157 0.000 3.972 296 A HN 0.305 nan 8.150 nan 0.000 0.548 297 T N 4.085 118.631 114.554 -0.013 0.000 2.616 297 T HA 0.474 4.824 4.350 0.001 0.000 0.327 297 T C -1.469 173.211 174.700 -0.033 0.000 1.049 297 T CA 0.054 62.145 62.100 -0.015 0.000 1.022 297 T CB -0.512 68.376 68.868 0.032 0.000 1.009 297 T HN 0.845 nan 8.240 nan 0.000 0.535 298 P HA 0.131 nan 4.420 nan 0.000 0.273 298 P C -0.314 176.973 177.300 -0.022 0.000 1.252 298 P CA -0.304 62.783 63.100 -0.021 0.000 0.809 298 P CB 0.059 31.750 31.700 -0.016 0.000 1.017 299 C N -3.422 115.867 119.300 -0.019 0.000 3.319 299 C HA 0.294 4.755 4.460 0.001 0.000 0.200 299 C C -1.572 173.408 174.990 -0.017 0.000 1.332 299 C CA -1.091 57.915 59.018 -0.021 0.000 1.170 299 C CB -0.197 27.530 27.740 -0.022 0.000 1.855 299 C HN 0.392 nan 8.230 nan 0.000 0.593 300 P HA 0.028 nan 4.420 nan 0.000 0.212 300 P C 1.639 178.931 177.300 -0.013 0.000 1.163 300 P CA 1.789 64.882 63.100 -0.013 0.000 0.892 300 P CB 0.197 31.890 31.700 -0.012 0.000 0.766 301 K N 0.402 120.794 120.400 -0.014 0.000 2.057 301 K HA -0.063 4.257 4.320 0.001 0.000 0.206 301 K C 0.152 176.742 176.600 -0.016 0.000 1.050 301 K CA 1.078 57.357 56.287 -0.014 0.000 0.935 301 K CB -0.754 31.737 32.500 -0.014 0.000 0.715 301 K HN 0.185 nan 8.250 nan 0.000 0.439 302 E N 1.934 122.123 120.200 -0.018 0.000 2.115 302 E HA 0.138 4.488 4.350 0.001 0.000 0.282 302 E C -2.228 174.359 176.600 -0.021 0.000 0.987 302 E CA -2.338 54.049 56.400 -0.021 0.000 0.797 302 E CB 1.412 31.097 29.700 -0.025 0.000 1.086 302 E HN 0.007 nan 8.360 nan 0.000 0.397 303 P HA -0.126 nan 4.420 nan 0.000 0.212 303 P C 0.290 177.577 177.300 -0.021 0.000 1.180 303 P CA 1.160 64.249 63.100 -0.018 0.000 0.902 303 P CB 0.072 31.762 31.700 -0.016 0.000 0.778 304 N N -1.500 117.186 118.700 -0.023 0.000 2.276 304 N HA 0.034 4.774 4.740 0.001 0.000 0.212 304 N C 0.242 175.734 175.510 -0.029 0.000 1.127 304 N CA -0.056 52.978 53.050 -0.027 0.000 0.834 304 N CB -0.219 38.251 38.487 -0.028 0.000 1.014 304 N HN 0.004 nan 8.380 nan 0.000 0.491 305 K N 1.285 121.667 120.400 -0.030 0.000 2.419 305 K HA 0.154 4.474 4.320 0.001 0.000 0.244 305 K C -0.852 175.724 176.600 -0.039 0.000 1.045 305 K CA -0.425 55.840 56.287 -0.036 0.000 1.004 305 K CB 0.525 33.003 32.500 -0.037 0.000 1.376 305 K HN 0.258 nan 8.250 nan 0.000 0.460 306 E N 3.779 123.952 120.200 -0.046 0.000 2.338 306 E HA 0.080 4.431 4.350 0.001 0.000 0.272 306 E C -0.184 176.371 176.600 -0.076 0.000 1.029 306 E CA -0.087 56.276 56.400 -0.061 0.000 0.872 306 E CB 1.120 30.770 29.700 -0.083 0.000 1.015 306 E HN 0.387 nan 8.360 nan 0.000 0.417 307 M N 2.886 122.451 119.600 -0.057 0.000 2.242 307 M HA 0.269 4.749 4.480 0.001 0.000 0.344 307 M C -0.134 176.140 176.300 -0.044 0.000 1.140 307 M CA 0.149 55.423 55.300 -0.045 0.000 1.160 307 M CB 0.545 33.132 32.600 -0.021 0.000 1.491 307 M HN 0.337 nan 8.290 nan 0.000 0.459 308 I N 1.311 121.858 120.570 -0.038 0.000 3.095 308 I HA 0.304 4.474 4.170 0.001 0.000 0.310 308 I C -0.510 175.586 176.117 -0.036 0.000 1.196 308 I CA -0.895 60.392 61.300 -0.022 0.000 0.985 308 I CB 2.192 40.117 38.000 -0.125 0.000 1.250 308 I HN 0.754 nan 8.210 nan 0.000 0.446 309 N N 1.894 120.535 118.700 -0.099 0.000 2.371 309 N HA -0.034 4.707 4.740 0.001 0.000 0.243 309 N C 0.137 175.506 175.510 -0.234 0.000 1.287 309 N CA -0.041 52.822 53.050 -0.312 0.000 0.911 309 N CB 0.919 38.895 38.487 -0.852 0.000 1.142 309 N HN 0.421 nan 8.380 nan 0.000 0.451 310 D N 1.345 121.603 120.400 -0.237 0.000 2.158 310 D HA -0.095 4.545 4.640 0.001 0.000 0.197 310 D C 1.505 177.649 176.300 -0.260 0.000 0.995 310 D CA 1.431 55.308 54.000 -0.204 0.000 0.846 310 D CB -0.331 40.361 40.800 -0.180 0.000 0.941 310 D HN 0.745 nan 8.370 nan 0.000 0.456 311 G N -0.491 108.119 108.800 -0.316 0.000 2.683 311 G HA2 0.124 4.084 3.960 0.001 0.000 0.213 311 G HA3 0.124 4.084 3.960 0.001 0.000 0.213 311 G C 1.222 175.893 174.900 -0.382 0.000 1.142 311 G CA 0.501 45.380 45.100 -0.369 0.000 0.793 311 G HN 0.324 nan 8.290 nan 0.000 0.534 312 A N -0.068 122.622 122.820 -0.216 0.000 2.337 312 A HA 0.533 4.853 4.320 0.001 0.000 0.227 312 A C 1.098 178.717 177.584 0.058 0.000 1.259 312 A CA 0.080 52.136 52.037 0.032 0.000 0.870 312 A CB 0.069 19.181 19.000 0.186 0.000 0.927 312 A HN 0.151 nan 8.150 nan 0.000 0.497 313 S N 0.503 116.101 115.700 -0.170 0.000 2.512 313 S HA 0.453 4.923 4.470 0.001 0.000 0.291 313 S C -1.044 173.459 174.600 -0.162 0.000 1.151 313 S CA -0.570 57.585 58.200 -0.075 0.000 1.120 313 S CB -0.289 62.861 63.200 -0.083 0.000 1.029 313 S HN 0.406 nan 8.310 nan 0.000 0.485 314 W N 2.339 123.672 121.300 0.055 0.000 2.448 314 W HA 0.439 5.099 4.660 0.001 0.000 0.339 314 W C 0.484 176.940 176.519 -0.104 0.000 1.124 314 W CA -0.676 56.668 57.345 -0.003 0.000 1.262 314 W CB 0.740 30.250 29.460 0.084 0.000 1.251 314 W HN 0.251 nan 8.180 nan 0.000 0.597 315 T N 4.120 118.596 114.554 -0.130 0.000 2.829 315 T HA 0.492 4.842 4.350 0.001 0.000 0.282 315 T C -0.745 173.752 174.700 -0.339 0.000 0.990 315 T CA -0.564 61.307 62.100 -0.381 0.000 1.028 315 T CB 1.144 69.497 68.868 -0.858 0.000 0.951 315 T HN 0.245 nan 8.240 nan 0.000 0.460 316 I N 3.542 124.054 120.570 -0.096 0.000 2.465 316 I HA 0.661 4.831 4.170 0.001 0.000 0.291 316 I C -1.338 174.779 176.117 -0.000 0.000 1.014 316 I CA -1.246 60.055 61.300 0.001 0.000 1.093 316 I CB 1.521 39.577 38.000 0.094 0.000 1.267 316 I HN 0.685 nan 8.210 nan 0.000 0.431 317 I N 5.738 126.312 120.570 0.007 0.000 2.686 317 I HA 0.333 4.503 4.170 0.001 0.000 0.295 317 I C -0.583 175.516 176.117 -0.031 0.000 1.114 317 I CA -0.028 61.268 61.300 -0.007 0.000 1.038 317 I CB 2.260 40.271 38.000 0.018 0.000 1.238 317 I HN 0.488 nan 8.210 nan 0.000 0.420 318 S N 3.854 119.526 115.700 -0.046 0.000 2.565 318 S HA 0.467 4.937 4.470 0.001 0.000 0.276 318 S C -0.094 174.450 174.600 -0.093 0.000 1.326 318 S CA 0.018 58.187 58.200 -0.053 0.000 1.045 318 S CB 0.527 63.702 63.200 -0.042 0.000 0.918 318 S HN 0.784 nan 8.310 nan 0.000 0.505 319 T N 2.224 116.721 114.554 -0.095 0.000 2.841 319 T HA 0.564 4.914 4.350 0.001 0.000 0.276 319 T C -1.567 173.033 174.700 -0.166 0.000 1.003 319 T CA -0.559 61.455 62.100 -0.143 0.000 0.995 319 T CB 1.278 70.112 68.868 -0.058 0.000 1.260 319 T HN 0.641 nan 8.240 nan 0.000 0.581 320 D N 0.102 120.357 120.400 -0.241 0.000 2.623 320 D HA 0.366 5.006 4.640 0.001 0.000 0.241 320 D C -1.401 174.936 176.300 0.061 0.000 1.241 320 D CA -0.484 53.431 54.000 -0.141 0.000 0.788 320 D CB 2.031 42.709 40.800 -0.203 0.000 1.413 320 D HN 0.638 nan 8.370 nan 0.000 0.429 321 K N -0.123 120.356 120.400 0.131 0.000 2.281 321 K HA 0.895 5.215 4.320 0.001 0.000 0.242 321 K C -1.394 175.303 176.600 0.161 0.000 0.971 321 K CA -0.924 55.452 56.287 0.149 0.000 0.834 321 K CB 2.238 34.760 32.500 0.038 0.000 1.181 321 K HN 0.215 nan 8.250 nan 0.000 0.435 322 A N 2.254 125.150 122.820 0.125 0.000 2.984 322 A HA 0.226 4.546 4.320 0.001 0.000 0.320 322 A C -0.928 176.700 177.584 0.074 0.000 1.142 322 A CA -0.616 51.467 52.037 0.077 0.000 0.772 322 A CB 0.324 19.419 19.000 0.159 0.000 1.195 322 A HN 0.864 nan 8.150 nan 0.000 0.459 323 E N 0.326 120.497 120.200 -0.049 0.000 2.371 323 E HA 0.565 4.915 4.350 0.001 0.000 0.257 323 E C -1.502 175.008 176.600 -0.151 0.000 1.134 323 E CA -0.103 56.314 56.400 0.028 0.000 0.919 323 E CB 0.719 30.443 29.700 0.041 0.000 1.025 323 E HN 0.542 nan 8.360 nan 0.000 0.438 324 Y N 0.518 120.959 120.300 0.234 0.000 2.283 324 Y HA 0.112 4.662 4.550 0.001 0.000 0.329 324 Y C -0.208 175.939 175.900 0.411 0.000 1.181 324 Y CA -0.799 57.480 58.100 0.300 0.000 1.283 324 Y CB 1.227 39.920 38.460 0.388 0.000 1.186 324 Y HN 0.475 nan 8.280 nan 0.000 0.436 325 T N 0.760 115.619 114.554 0.509 0.000 2.902 325 T HA 0.870 5.220 4.350 0.001 0.000 0.280 325 T C -0.765 174.368 174.700 0.721 0.000 0.992 325 T CA -0.449 61.982 62.100 0.552 0.000 1.015 325 T CB 1.250 70.320 68.868 0.337 0.000 1.044 325 T HN 0.701 nan 8.240 nan 0.000 0.520 326 F N 0.018 120.085 119.950 0.194 0.000 2.637 326 F HA 0.493 5.020 4.527 0.001 0.000 0.316 326 F C -2.032 173.764 175.800 -0.007 0.000 1.023 326 F CA -1.619 56.418 58.000 0.062 0.000 1.071 326 F CB 0.044 39.112 39.000 0.114 0.000 1.319 326 F HN 0.805 nan 8.300 nan 0.000 0.541 327 Y N 3.317 123.425 120.300 -0.321 0.000 2.528 327 Y HA 0.512 5.062 4.550 0.001 0.000 0.335 327 Y C 0.613 176.322 175.900 -0.319 0.000 1.093 327 Y CA -0.594 57.304 58.100 -0.337 0.000 1.134 327 Y CB 2.212 40.562 38.460 -0.183 0.000 1.253 327 Y HN 0.797 nan 8.280 nan 0.000 0.478 328 E N 2.344 122.149 120.200 -0.659 0.000 2.479 328 E HA 0.082 4.433 4.350 0.001 0.000 0.193 328 E C 1.666 178.153 176.600 -0.188 0.000 1.049 328 E CA 0.419 56.592 56.400 -0.379 0.000 0.870 328 E CB 0.154 29.619 29.700 -0.391 0.000 0.944 328 E HN 1.156 nan 8.360 nan 0.000 0.492 329 G N 1.764 110.604 108.800 0.068 0.000 3.684 329 G HA2 -0.321 3.639 3.960 0.001 0.000 0.272 329 G HA3 -0.321 3.639 3.960 0.001 0.000 0.272 329 G C 1.005 175.914 174.900 0.015 0.000 1.108 329 G CA 1.761 46.952 45.100 0.152 0.000 0.629 329 G HN 0.236 nan 8.290 nan 0.000 0.761 330 M N -0.521 119.058 119.600 -0.036 0.000 3.340 330 M HA 0.472 4.952 4.480 0.001 0.000 0.471 330 M C 0.838 177.111 176.300 -0.046 0.000 1.550 330 M CA 0.373 55.654 55.300 -0.031 0.000 0.754 330 M CB 0.803 33.387 32.600 -0.027 0.000 1.485 330 M HN 1.192 nan 8.290 nan 0.000 0.530 331 G N 1.145 109.898 108.800 -0.078 0.000 2.692 331 G HA2 -0.178 3.782 3.960 0.001 0.000 0.248 331 G HA3 -0.178 3.782 3.960 0.001 0.000 0.248 331 G C -2.545 172.312 174.900 -0.072 0.000 1.340 331 G CA -1.189 43.858 45.100 -0.089 0.000 0.896 331 G HN 0.234 nan 8.290 nan 0.000 0.570 332 P HA 0.266 nan 4.420 nan 0.000 0.264 332 P C 0.273 177.571 177.300 -0.005 0.000 1.156 332 P CA 1.030 64.117 63.100 -0.022 0.000 0.756 332 P CB 0.382 32.072 31.700 -0.017 0.000 0.764 333 V N 2.087 122.013 119.914 0.020 0.000 2.686 333 V HA 0.284 4.404 4.120 0.001 0.000 0.306 333 V C 1.125 177.244 176.094 0.042 0.000 1.065 333 V CA -0.817 61.498 62.300 0.024 0.000 0.894 333 V CB 1.848 33.685 31.823 0.024 0.000 1.004 333 V HN 0.385 nan 8.190 nan 0.000 0.424 334 L N 2.300 123.542 121.223 0.032 0.000 2.056 334 L HA 0.389 4.729 4.340 0.001 0.000 0.207 334 L C 0.985 177.878 176.870 0.037 0.000 1.078 334 L CA 2.260 57.120 54.840 0.034 0.000 0.749 334 L CB -1.638 40.432 42.059 0.019 0.000 0.901 334 L HN 0.941 nan 8.230 nan 0.000 0.433 335 A N 0.736 123.575 122.820 0.032 0.000 2.264 335 A HA 0.676 4.997 4.320 0.001 0.000 0.304 335 A C -2.264 175.342 177.584 0.038 0.000 1.100 335 A CA -1.296 50.756 52.037 0.025 0.000 0.839 335 A CB -0.620 18.388 19.000 0.013 0.000 1.121 335 A HN 0.256 nan 8.150 nan 0.000 0.496 336 P HA 0.143 nan 4.420 nan 0.000 0.269 336 P C 0.625 177.934 177.300 0.016 0.000 1.209 336 P CA -0.117 62.994 63.100 0.018 0.000 0.776 336 P CB 0.445 32.129 31.700 -0.026 0.000 0.876 337 V N -0.508 119.426 119.914 0.033 0.000 3.570 337 V HA 0.085 4.205 4.120 0.001 0.000 0.293 337 V C 0.621 176.697 176.094 -0.029 0.000 1.237 337 V CA 0.584 62.925 62.300 0.069 0.000 1.226 337 V CB -1.360 30.569 31.823 0.177 0.000 1.028 337 V HN 0.446 nan 8.190 nan 0.000 0.430 338 T N 1.821 116.287 114.554 -0.148 0.000 2.908 338 T HA 0.559 4.910 4.350 0.001 0.000 0.290 338 T C -2.685 171.906 174.700 -0.182 0.000 1.034 338 T CA -1.163 60.751 62.100 -0.310 0.000 1.010 338 T CB 2.127 70.687 68.868 -0.513 0.000 1.068 338 T HN 0.328 nan 8.240 nan 0.000 0.481 339 P HA 0.298 nan 4.420 nan 0.000 0.271 339 P C -1.130 176.025 177.300 -0.242 0.000 1.218 339 P CA -0.311 62.657 63.100 -0.222 0.000 0.780 339 P CB 0.542 32.168 31.700 -0.123 0.000 0.901 340 V N 4.577 124.367 119.914 -0.207 0.000 2.370 340 V HA 0.239 4.360 4.120 0.001 0.000 0.279 340 V C -2.150 173.869 176.094 -0.124 0.000 1.029 340 V CA -1.939 60.233 62.300 -0.215 0.000 0.870 340 V CB 1.128 33.018 31.823 0.112 0.000 0.984 340 V HN 0.504 nan 8.190 nan 0.000 0.451 341 P HA 0.147 nan 4.420 nan 0.000 0.266 341 P C -0.746 176.604 177.300 0.083 0.000 1.215 341 P CA 0.342 63.402 63.100 -0.066 0.000 0.763 341 P CB 0.855 32.383 31.700 -0.286 0.000 0.806 342 V N 4.667 124.701 119.914 0.199 0.000 2.656 342 V HA 0.522 4.642 4.120 0.001 0.000 0.307 342 V C -0.991 175.237 176.094 0.224 0.000 1.051 342 V CA -0.765 61.614 62.300 0.132 0.000 0.893 342 V CB 2.372 34.178 31.823 -0.028 0.000 0.999 342 V HN 0.115 nan 8.190 nan 0.000 0.426 343 V N 6.050 126.072 119.914 0.180 0.000 2.289 343 V HA 0.378 4.498 4.120 0.001 0.000 0.272 343 V C 0.882 177.043 176.094 0.112 0.000 1.026 343 V CA -0.072 62.361 62.300 0.221 0.000 0.807 343 V CB 0.760 32.703 31.823 0.199 0.000 1.044 343 V HN 1.100 nan 8.190 nan 0.000 0.443 344 E N 1.868 122.110 120.200 0.071 0.000 2.058 344 E HA -0.090 4.260 4.350 0.001 0.000 0.194 344 E C 0.957 177.578 176.600 0.035 0.000 0.997 344 E CA 1.358 57.775 56.400 0.029 0.000 0.801 344 E CB 0.183 29.881 29.700 -0.004 0.000 0.746 344 E HN 0.574 nan 8.360 nan 0.000 0.450 345 S N -1.270 114.461 115.700 0.050 0.000 2.556 345 S HA 0.543 5.014 4.470 0.001 0.000 0.271 345 S C -1.932 172.703 174.600 0.058 0.000 1.135 345 S CA -0.870 57.354 58.200 0.039 0.000 0.858 345 S CB 1.087 64.299 63.200 0.020 0.000 1.114 345 S HN 0.134 nan 8.310 nan 0.000 0.468 346 L N 3.311 124.556 121.223 0.037 0.000 2.377 346 L HA 0.656 4.996 4.340 0.001 0.000 0.270 346 L C -1.077 175.808 176.870 0.026 0.000 0.991 346 L CA -0.257 54.608 54.840 0.041 0.000 0.851 346 L CB 1.522 43.595 42.059 0.024 0.000 1.218 346 L HN 0.664 nan 8.230 nan 0.000 0.420 347 Q N 3.352 123.179 119.800 0.045 0.000 2.245 347 Q HA 0.445 4.786 4.340 0.001 0.000 0.256 347 Q C -1.054 174.980 176.000 0.056 0.000 0.942 347 Q CA -0.272 55.552 55.803 0.035 0.000 0.896 347 Q CB 2.365 31.125 28.738 0.037 0.000 1.272 347 Q HN 0.591 nan 8.270 nan 0.000 0.442 348 L N 4.337 125.580 121.223 0.034 0.000 2.288 348 L HA 0.430 4.770 4.340 0.001 0.000 0.283 348 L C -1.064 175.842 176.870 0.060 0.000 1.072 348 L CA 0.073 54.949 54.840 0.059 0.000 0.862 348 L CB -0.080 41.980 42.059 0.002 0.000 1.245 348 L HN 0.762 nan 8.230 nan 0.000 0.432 349 N N 3.914 122.661 118.700 0.077 0.000 2.514 349 N HA 0.467 5.208 4.740 0.001 0.000 0.277 349 N C 0.573 176.123 175.510 0.067 0.000 1.126 349 N CA 0.362 53.449 53.050 0.062 0.000 0.978 349 N CB 1.088 39.611 38.487 0.060 0.000 1.106 349 N HN 0.822 nan 8.380 nan 0.000 0.461 350 G N 0.745 109.576 108.800 0.052 0.000 2.752 350 G HA2 -0.006 3.954 3.960 0.001 0.000 0.234 350 G HA3 -0.006 3.954 3.960 0.001 0.000 0.234 350 G C -0.326 174.613 174.900 0.065 0.000 1.367 350 G CA -0.490 44.641 45.100 0.052 0.000 0.879 350 G HN 0.871 nan 8.290 nan 0.000 0.563 351 G N -2.162 106.677 108.800 0.065 0.000 2.706 351 G HA2 0.825 4.785 3.960 0.001 0.000 0.297 351 G HA3 0.825 4.785 3.960 0.001 0.000 0.297 351 G C 1.011 175.961 174.900 0.085 0.000 1.403 351 G CA 1.252 46.399 45.100 0.078 0.000 0.954 351 G HN 2.516 nan 8.290 nan 0.000 0.500 352 G N 2.105 110.973 108.800 0.113 0.000 2.690 352 G HA2 -0.411 3.549 3.960 0.001 0.000 0.334 352 G HA3 -0.411 3.549 3.960 0.001 0.000 0.334 352 G C 1.258 176.216 174.900 0.096 0.000 1.250 352 G CA 1.410 46.583 45.100 0.122 0.000 0.994 352 G HN 1.236 nan 8.290 nan 0.000 0.549 353 D N 0.695 121.140 120.400 0.076 0.000 2.310 353 D HA -0.010 4.630 4.640 0.001 0.000 0.212 353 D C 2.279 178.600 176.300 0.034 0.000 0.965 353 D CA 1.818 55.850 54.000 0.054 0.000 0.879 353 D CB -0.210 40.617 40.800 0.045 0.000 0.921 353 D HN 0.458 nan 8.370 nan 0.000 0.510 354 V N 0.528 120.466 119.914 0.039 0.000 3.565 354 V HA 0.216 4.336 4.120 0.001 0.000 0.260 354 V C 1.483 177.599 176.094 0.036 0.000 1.231 354 V CA 0.004 62.322 62.300 0.030 0.000 1.100 354 V CB -0.509 31.332 31.823 0.030 0.000 0.807 354 V HN 0.269 nan 8.190 nan 0.000 0.454 355 A N 1.568 124.420 122.820 0.054 0.000 2.592 355 A HA 0.129 4.450 4.320 0.001 0.000 0.250 355 A C 0.167 177.785 177.584 0.058 0.000 1.017 355 A CA 1.204 53.286 52.037 0.074 0.000 0.794 355 A CB -0.322 18.743 19.000 0.108 0.000 0.917 355 A HN 0.500 nan 8.150 nan 0.000 0.515 356 M N 0.838 120.489 119.600 0.085 0.000 2.739 356 M HA 0.786 5.266 4.480 0.001 0.000 0.284 356 M C -1.068 175.332 176.300 0.167 0.000 1.103 356 M CA -0.805 54.555 55.300 0.100 0.000 0.809 356 M CB 1.491 34.137 32.600 0.075 0.000 1.708 356 M HN 0.539 nan 8.290 nan 0.000 0.481 357 L N 0.487 121.817 121.223 0.179 0.000 2.588 357 L HA 0.366 4.706 4.340 0.001 0.000 0.263 357 L C -1.334 175.629 176.870 0.155 0.000 0.935 357 L CA -0.039 54.926 54.840 0.209 0.000 0.891 357 L CB 2.089 44.352 42.059 0.339 0.000 1.318 357 L HN 0.605 nan 8.230 nan 0.000 0.409 358 E N 3.385 123.657 120.200 0.121 0.000 2.191 358 E HA 0.554 4.904 4.350 0.001 0.000 0.278 358 E C -1.639 175.031 176.600 0.117 0.000 0.972 358 E CA -0.800 55.663 56.400 0.106 0.000 0.804 358 E CB 1.445 31.191 29.700 0.077 0.000 1.110 358 E HN 0.426 nan 8.360 nan 0.000 0.394 359 L N 3.254 124.568 121.223 0.153 0.000 2.333 359 L HA 0.349 4.690 4.340 0.001 0.000 0.280 359 L C -0.188 176.856 176.870 0.290 0.000 1.004 359 L CA -0.433 54.531 54.840 0.206 0.000 0.820 359 L CB 1.766 43.939 42.059 0.190 0.000 1.247 359 L HN 0.534 nan 8.230 nan 0.000 0.416 360 T N -0.094 114.579 114.554 0.199 0.000 2.807 360 T HA 0.950 5.301 4.350 0.001 0.000 0.279 360 T C 0.042 174.761 174.700 0.031 0.000 0.993 360 T CA -0.217 61.925 62.100 0.070 0.000 0.970 360 T CB 2.005 70.880 68.868 0.013 0.000 0.950 360 T HN 0.779 nan 8.240 nan 0.000 0.441 361 G N 2.221 110.853 108.800 -0.280 0.000 2.696 361 G HA2 0.659 4.619 3.960 0.001 0.000 0.151 361 G HA3 0.659 4.619 3.960 0.001 0.000 0.151 361 G C -1.901 172.636 174.900 -0.605 0.000 1.197 361 G CA -0.859 44.058 45.100 -0.305 0.000 1.053 361 G HN 0.972 nan 8.290 nan 0.000 0.546 362 Q N -1.191 118.227 119.800 -0.636 0.000 2.630 362 Q HA 0.493 4.833 4.340 0.001 0.000 0.295 362 Q C -0.861 174.990 176.000 -0.249 0.000 0.944 362 Q CA -1.065 54.453 55.803 -0.474 0.000 0.766 362 Q CB 1.357 29.965 28.738 -0.216 0.000 1.471 362 Q HN 0.435 nan 8.270 nan 0.000 0.416 363 N N -0.037 118.594 118.700 -0.115 0.000 2.727 363 N HA -0.167 4.574 4.740 0.001 0.000 0.249 363 N C -1.200 174.455 175.510 0.241 0.000 1.048 363 N CA 1.009 54.081 53.050 0.036 0.000 0.714 363 N CB -1.230 37.281 38.487 0.040 0.000 0.959 363 N HN 0.492 nan 8.380 nan 0.000 0.544 364 F N 0.404 120.383 119.950 0.048 0.000 2.375 364 F HA 0.412 4.939 4.527 0.001 0.000 0.313 364 F C 1.386 177.241 175.800 0.092 0.000 1.176 364 F CA -0.417 57.638 58.000 0.092 0.000 1.142 364 F CB 1.278 40.396 39.000 0.198 0.000 1.275 364 F HN -0.068 nan 8.300 nan 0.000 0.544 365 T N -1.619 113.031 114.554 0.160 0.000 2.982 365 T HA 0.199 4.549 4.350 0.001 0.000 0.321 365 T C -2.466 171.937 174.700 -0.494 0.000 1.229 365 T CA -1.530 60.448 62.100 -0.203 0.000 1.044 365 T CB 1.778 70.584 68.868 -0.104 0.000 1.184 365 T HN 0.099 nan 8.240 nan 0.000 0.477 366 P HA -0.074 nan 4.420 nan 0.000 0.219 366 P C 0.843 178.003 177.300 -0.233 0.000 1.146 366 P CA 0.863 63.549 63.100 -0.689 0.000 0.808 366 P CB -0.142 31.252 31.700 -0.509 0.000 0.779 367 N N -0.346 118.258 118.700 -0.161 0.000 2.509 367 N HA 0.060 4.801 4.740 0.001 0.000 0.239 367 N C -0.207 175.306 175.510 0.006 0.000 1.215 367 N CA 0.228 53.248 53.050 -0.050 0.000 0.882 367 N CB -0.966 37.502 38.487 -0.032 0.000 1.189 367 N HN 0.116 nan 8.380 nan 0.000 0.490 368 L N -0.727 120.498 121.223 0.004 0.000 2.211 368 L HA 0.686 5.026 4.340 0.001 0.000 0.259 368 L C -0.198 176.721 176.870 0.083 0.000 1.031 368 L CA -0.862 54.009 54.840 0.051 0.000 0.877 368 L CB 1.191 43.244 42.059 -0.010 0.000 1.457 368 L HN -0.062 nan 8.230 nan 0.000 0.466 369 R N -0.316 120.263 120.500 0.132 0.000 2.937 369 R HA 0.386 4.726 4.340 0.001 0.000 0.273 369 R C -1.754 174.714 176.300 0.280 0.000 1.176 369 R CA -0.326 55.882 56.100 0.180 0.000 1.132 369 R CB 1.298 31.722 30.300 0.206 0.000 1.270 369 R HN 0.364 nan 8.270 nan 0.000 0.425 370 V N 3.737 123.781 119.914 0.216 0.000 2.508 370 V HA 0.581 4.702 4.120 0.001 0.000 0.281 370 V C -0.963 175.370 176.094 0.398 0.000 1.041 370 V CA -0.127 62.319 62.300 0.243 0.000 1.016 370 V CB 0.383 32.277 31.823 0.119 0.000 0.984 370 V HN 0.657 nan 8.190 nan 0.000 0.478 371 W N 5.807 127.165 121.300 0.097 0.000 2.391 371 W HA 0.592 5.253 4.660 0.000 0.000 0.311 371 W C -0.501 176.140 176.519 0.202 0.000 1.087 371 W CA -0.988 56.470 57.345 0.189 0.000 1.209 371 W CB 1.159 30.683 29.460 0.106 0.000 1.273 371 W HN 0.485 nan 8.180 nan 0.000 0.482 372 F N 3.853 123.981 119.950 0.296 0.000 2.405 372 F HA 0.433 4.960 4.527 0.000 0.000 0.358 372 F C 1.331 177.401 175.800 0.450 0.000 1.151 372 F CA 0.122 58.319 58.000 0.328 0.000 1.161 372 F CB -0.014 39.200 39.000 0.356 0.000 1.245 372 F HN 0.688 nan 8.300 nan 0.000 0.545 373 G N 3.577 112.630 108.800 0.422 0.000 2.634 373 G HA2 -0.395 3.565 3.960 0.001 0.000 0.318 373 G HA3 -0.395 3.565 3.960 0.001 0.000 0.318 373 G C 0.988 176.190 174.900 0.502 0.000 1.207 373 G CA 0.662 45.990 45.100 0.379 0.000 0.987 373 G HN 0.638 nan 8.290 nan 0.000 0.547 374 D N 0.476 121.186 120.400 0.518 0.000 2.369 374 D HA 0.171 4.811 4.640 0.001 0.000 0.211 374 D C 0.975 177.520 176.300 0.409 0.000 1.077 374 D CA 0.766 55.094 54.000 0.547 0.000 0.842 374 D CB 0.069 41.071 40.800 0.336 0.000 0.947 374 D HN 0.566 nan 8.370 nan 0.000 0.509 375 V N 1.503 121.534 119.914 0.194 0.000 2.364 375 V HA 0.191 4.312 4.120 0.001 0.000 0.272 375 V C 0.329 176.150 176.094 -0.455 0.000 1.036 375 V CA -1.033 61.137 62.300 -0.217 0.000 0.880 375 V CB 0.913 32.530 31.823 -0.344 0.000 0.991 375 V HN 0.071 nan 8.190 nan 0.000 0.460 376 E N 3.683 123.231 120.200 -1.087 0.000 2.360 376 E HA 0.506 4.856 4.350 0.001 0.000 0.269 376 E C -0.047 176.233 176.600 -0.534 0.000 1.022 376 E CA -0.202 55.406 56.400 -1.321 0.000 0.887 376 E CB 0.970 29.798 29.700 -1.454 0.000 0.990 376 E HN 0.913 nan 8.360 nan 0.000 0.426 377 A N 4.432 127.085 122.820 -0.279 0.000 2.350 377 A HA 0.257 4.577 4.320 0.001 0.000 0.324 377 A C -0.409 177.128 177.584 -0.077 0.000 1.118 377 A CA -0.702 51.243 52.037 -0.154 0.000 0.783 377 A CB 1.163 20.110 19.000 -0.087 0.000 1.236 377 A HN 0.825 nan 8.150 nan 0.000 0.457 378 E N 1.020 121.170 120.200 -0.083 0.000 2.414 378 E HA 0.231 4.581 4.350 0.001 0.000 0.263 378 E C -0.825 175.787 176.600 0.020 0.000 1.000 378 E CA 0.476 56.855 56.400 -0.036 0.000 0.914 378 E CB 0.433 30.108 29.700 -0.042 0.000 0.948 378 E HN 0.485 nan 8.360 nan 0.000 0.444 379 T N 5.307 119.887 114.554 0.044 0.000 2.847 379 T HA 0.339 4.689 4.350 0.001 0.000 0.291 379 T C -0.597 174.158 174.700 0.093 0.000 0.998 379 T CA -0.620 61.528 62.100 0.081 0.000 0.967 379 T CB 0.672 69.597 68.868 0.095 0.000 0.954 379 T HN 0.405 nan 8.240 nan 0.000 0.441 380 M N 3.556 123.216 119.600 0.100 0.000 2.157 380 M HA 0.374 4.855 4.480 0.001 0.000 0.354 380 M C -0.721 175.676 176.300 0.161 0.000 1.170 380 M CA -0.688 54.681 55.300 0.115 0.000 1.060 380 M CB 0.722 33.367 32.600 0.076 0.000 1.615 380 M HN 0.613 nan 8.290 nan 0.000 0.460 381 Y N 4.019 124.353 120.300 0.058 0.000 2.425 381 Y HA 0.377 4.928 4.550 0.000 0.000 0.347 381 Y C 0.607 176.552 175.900 0.076 0.000 0.976 381 Y CA -0.162 57.984 58.100 0.077 0.000 1.190 381 Y CB 0.502 39.004 38.460 0.069 0.000 1.136 381 Y HN 0.618 nan 8.280 nan 0.000 0.517 382 R N 4.239 124.520 120.500 -0.364 0.000 2.064 382 R HA 0.151 4.491 4.340 0.001 0.000 0.221 382 R C 0.071 175.989 176.300 -0.636 0.000 1.136 382 R CA 1.293 57.176 56.100 -0.361 0.000 0.980 382 R CB -0.841 29.365 30.300 -0.157 0.000 0.876 382 R HN 0.774 nan 8.270 nan 0.000 0.437 383 C N -5.225 113.623 119.300 -0.753 0.000 3.231 383 C HA 0.578 5.038 4.460 0.001 0.000 0.343 383 C C 1.792 176.631 174.990 -0.253 0.000 1.349 383 C CA -0.552 58.082 59.018 -0.640 0.000 1.209 383 C CB 0.785 28.378 27.740 -0.244 0.000 1.475 383 C HN 0.564 nan 8.230 nan 0.000 0.460 384 G N 1.405 110.244 108.800 0.065 0.000 3.010 384 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 384 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 384 G C 0.844 175.634 174.900 -0.183 0.000 1.068 384 G CA 2.134 47.283 45.100 0.082 0.000 0.731 384 G HN 1.259 nan 8.290 nan 0.000 0.663 385 E N -0.259 119.790 120.200 -0.251 0.000 2.603 385 E HA 0.244 4.594 4.350 0.001 0.000 0.211 385 E C 0.301 176.698 176.600 -0.338 0.000 0.995 385 E CA 0.536 56.672 56.400 -0.440 0.000 0.990 385 E CB 0.277 29.811 29.700 -0.276 0.000 1.036 385 E HN 0.547 nan 8.360 nan 0.000 0.475 386 S N -0.034 115.589 115.700 -0.128 0.000 2.546 386 S HA 0.776 5.246 4.470 0.001 0.000 0.272 386 S C -0.497 174.225 174.600 0.204 0.000 1.140 386 S CA -0.799 57.432 58.200 0.052 0.000 0.920 386 S CB 1.971 65.152 63.200 -0.031 0.000 1.083 386 S HN 0.093 nan 8.310 nan 0.000 0.476 387 M N 2.041 121.809 119.600 0.281 0.000 2.664 387 M HA 0.633 5.113 4.480 0.001 0.000 0.279 387 M C -1.971 174.411 176.300 0.137 0.000 1.275 387 M CA -0.667 54.754 55.300 0.201 0.000 0.829 387 M CB 2.416 35.137 32.600 0.202 0.000 1.727 387 M HN 0.743 nan 8.290 nan 0.000 0.459 388 L N 1.095 122.387 121.223 0.115 0.000 2.455 388 L HA 0.808 5.149 4.340 0.001 0.000 0.264 388 L C -1.418 175.521 176.870 0.115 0.000 0.968 388 L CA -0.708 54.196 54.840 0.106 0.000 0.827 388 L CB 2.173 44.278 42.059 0.077 0.000 1.317 388 L HN 0.962 nan 8.230 nan 0.000 0.407 389 C N 0.192 119.575 119.300 0.138 0.000 3.173 389 C HA 0.759 5.219 4.460 0.001 0.000 0.310 389 C C -0.480 174.577 174.990 0.110 0.000 1.306 389 C CA -0.921 58.184 59.018 0.144 0.000 1.426 389 C CB 1.199 29.081 27.740 0.237 0.000 1.800 389 C HN 0.425 nan 8.230 nan 0.000 0.470 390 V N 2.665 122.588 119.914 0.016 0.000 2.320 390 V HA 0.241 4.362 4.120 0.001 0.000 0.265 390 V C 0.496 176.431 176.094 -0.265 0.000 1.048 390 V CA -0.243 62.015 62.300 -0.071 0.000 0.865 390 V CB 0.836 32.615 31.823 -0.074 0.000 1.043 390 V HN 0.820 nan 8.190 nan 0.000 0.474 391 V N 9.335 129.075 119.914 -0.290 0.000 2.707 391 V HA -0.042 4.078 4.120 0.001 0.000 0.291 391 V C -1.155 174.638 176.094 -0.502 0.000 1.002 391 V CA -0.316 61.616 62.300 -0.612 0.000 1.200 391 V CB -0.467 31.172 31.823 -0.306 0.000 0.854 391 V HN 0.764 nan 8.190 nan 0.000 0.462 392 P HA 0.145 nan 4.420 nan 0.000 0.272 392 P C -0.246 176.958 177.300 -0.160 0.000 1.230 392 P CA -0.467 62.414 63.100 -0.365 0.000 0.788 392 P CB 0.688 32.126 31.700 -0.437 0.000 0.949 393 D N 0.199 120.514 120.400 -0.141 0.000 2.449 393 D HA -0.052 4.588 4.640 0.001 0.000 0.236 393 D C 1.422 177.659 176.300 -0.105 0.000 1.149 393 D CA 0.001 53.965 54.000 -0.060 0.000 0.878 393 D CB 0.271 41.028 40.800 -0.071 0.000 1.198 393 D HN 0.311 nan 8.370 nan 0.000 0.446 394 I N 1.975 122.501 120.570 -0.074 0.000 2.264 394 I HA -0.242 3.928 4.170 0.001 0.000 0.248 394 I C 1.367 177.342 176.117 -0.236 0.000 1.111 394 I CA 1.313 62.450 61.300 -0.271 0.000 1.382 394 I CB -0.129 37.780 38.000 -0.152 0.000 1.060 394 I HN 0.423 nan 8.210 nan 0.000 0.418 395 S N 0.746 116.335 115.700 -0.185 0.000 3.110 395 S HA 0.273 4.744 4.470 0.001 0.000 0.253 395 S C 1.116 175.536 174.600 -0.300 0.000 1.074 395 S CA 0.254 58.312 58.200 -0.236 0.000 1.201 395 S CB -0.357 62.758 63.200 -0.141 0.000 0.889 395 S HN 0.547 nan 8.310 nan 0.000 0.490 396 A N -0.292 122.260 122.820 -0.447 0.000 2.324 396 A HA 0.602 4.923 4.320 0.001 0.000 0.220 396 A C 1.004 178.133 177.584 -0.758 0.000 1.209 396 A CA -0.171 51.477 52.037 -0.648 0.000 0.918 396 A CB -0.011 18.462 19.000 -0.879 0.000 0.959 396 A HN 0.540 nan 8.150 nan 0.000 0.507 397 F N -0.237 119.565 119.950 -0.248 0.000 2.522 397 F HA 0.343 4.870 4.527 0.000 0.000 0.275 397 F C 0.579 176.184 175.800 -0.326 0.000 0.890 397 F CA -0.054 57.806 58.000 -0.233 0.000 1.157 397 F CB 0.005 38.873 39.000 -0.220 0.000 1.117 397 F HN -0.196 nan 8.300 nan 0.000 0.787 398 R N 2.669 122.979 120.500 -0.318 0.000 2.205 398 R HA 0.190 4.530 4.340 0.001 0.000 0.342 398 R C 0.614 176.527 176.300 -0.646 0.000 1.058 398 R CA -0.125 55.565 56.100 -0.683 0.000 0.904 398 R CB 0.315 29.709 30.300 -1.510 0.000 1.089 398 R HN 0.336 nan 8.270 nan 0.000 0.471 399 E N 0.878 120.821 120.200 -0.427 0.000 2.153 399 E HA -0.080 4.270 4.350 0.001 0.000 0.194 399 E C 1.183 177.614 176.600 -0.282 0.000 0.988 399 E CA 0.925 57.145 56.400 -0.300 0.000 0.811 399 E CB -0.183 29.401 29.700 -0.195 0.000 0.746 399 E HN 0.588 nan 8.360 nan 0.000 0.466 400 G N 0.164 108.747 108.800 -0.361 0.000 2.683 400 G HA2 0.249 4.209 3.960 0.001 0.000 0.260 400 G HA3 0.249 4.209 3.960 0.001 0.000 0.260 400 G C -0.815 173.947 174.900 -0.230 0.000 1.238 400 G CA -0.180 44.790 45.100 -0.217 0.000 0.934 400 G HN 0.240 nan 8.290 nan 0.000 0.534 401 W N -2.825 118.415 121.300 -0.100 0.000 3.078 401 W HA -0.112 4.548 4.660 0.000 0.000 0.459 401 W C 0.612 177.109 176.519 -0.036 0.000 1.863 401 W CA -0.621 56.629 57.345 -0.157 0.000 0.459 401 W CB -0.948 28.310 29.460 -0.337 0.000 2.859 401 W HN 0.742 nan 8.180 nan 0.000 0.416 402 R N 1.952 122.652 120.500 0.333 0.000 2.265 402 R HA 0.144 4.484 4.340 0.001 0.000 0.194 402 R C 0.648 177.185 176.300 0.394 0.000 0.931 402 R CA 1.452 57.736 56.100 0.308 0.000 1.032 402 R CB 0.137 30.607 30.300 0.284 0.000 0.980 402 R HN 0.406 nan 8.270 nan 0.000 0.497 403 W N -1.024 120.369 121.300 0.155 0.000 2.820 403 W HA 0.523 5.183 4.660 0.000 0.000 0.350 403 W C -0.699 175.935 176.519 0.193 0.000 1.116 403 W CA -1.823 55.600 57.345 0.130 0.000 1.146 403 W CB -0.016 29.480 29.460 0.060 0.000 1.433 403 W HN -0.321 nan 8.180 nan 0.000 0.561 404 V N 5.385 125.483 119.914 0.307 0.000 2.287 404 V HA 0.062 4.182 4.120 0.001 0.000 0.246 404 V C 1.618 177.680 176.094 -0.054 0.000 1.165 404 V CA -0.060 62.357 62.300 0.194 0.000 1.088 404 V CB -0.447 31.564 31.823 0.313 0.000 1.242 404 V HN 0.683 nan 8.190 nan 0.000 0.497 405 R N 4.470 124.587 120.500 -0.638 0.000 2.189 405 R HA 0.120 4.460 4.340 0.001 0.000 0.218 405 R C 0.393 176.367 176.300 -0.543 0.000 1.074 405 R CA 0.874 56.361 56.100 -1.021 0.000 0.991 405 R CB 0.056 29.224 30.300 -1.886 0.000 0.883 405 R HN 0.793 nan 8.270 nan 0.000 0.457 406 Q N -1.319 118.244 119.800 -0.394 0.000 2.666 406 Q HA 0.408 4.748 4.340 0.001 0.000 0.276 406 Q C -3.058 172.957 176.000 0.025 0.000 0.952 406 Q CA -2.251 53.473 55.803 -0.132 0.000 0.850 406 Q CB 0.837 29.480 28.738 -0.158 0.000 1.512 406 Q HN -0.188 nan 8.270 nan 0.000 0.395 407 P HA 0.001 nan 4.420 nan 0.000 0.257 407 P C -1.109 176.286 177.300 0.159 0.000 1.162 407 P CA 0.222 63.401 63.100 0.132 0.000 0.762 407 P CB 0.372 32.124 31.700 0.088 0.000 0.753 408 V N 4.332 124.382 119.914 0.226 0.000 2.709 408 V HA 0.415 4.535 4.120 0.001 0.000 0.308 408 V C -0.175 176.055 176.094 0.227 0.000 1.062 408 V CA -0.456 61.953 62.300 0.181 0.000 0.901 408 V CB 2.032 33.927 31.823 0.119 0.000 1.003 408 V HN 0.469 nan 8.190 nan 0.000 0.425 409 Q N 3.611 123.479 119.800 0.114 0.000 2.309 409 Q HA 0.696 5.036 4.340 0.001 0.000 0.270 409 Q C -1.381 174.633 176.000 0.024 0.000 1.023 409 Q CA -0.432 55.441 55.803 0.117 0.000 0.758 409 Q CB 2.253 31.040 28.738 0.081 0.000 1.247 409 Q HN 0.805 nan 8.270 nan 0.000 0.455 410 V N 1.671 121.597 119.914 0.019 0.000 2.881 410 V HA 0.830 4.951 4.120 0.001 0.000 0.316 410 V C -2.779 173.333 176.094 0.029 0.000 1.070 410 V CA -2.343 59.921 62.300 -0.060 0.000 0.976 410 V CB 1.791 33.437 31.823 -0.297 0.000 1.038 410 V HN 0.697 nan 8.190 nan 0.000 0.446 411 P HA 0.416 nan 4.420 nan 0.000 0.294 411 P C -0.735 176.575 177.300 0.017 0.000 1.294 411 P CA -0.395 62.724 63.100 0.032 0.000 0.827 411 P CB 1.774 33.501 31.700 0.045 0.000 0.992 412 V N 3.141 123.028 119.914 -0.046 0.000 2.509 412 V HA 0.549 4.669 4.120 0.001 0.000 0.284 412 V C 0.789 176.859 176.094 -0.040 0.000 1.047 412 V CA 0.331 62.547 62.300 -0.140 0.000 0.952 412 V CB 1.135 32.815 31.823 -0.239 0.000 0.988 412 V HN 0.783 nan 8.190 nan 0.000 0.469 413 T N 5.130 119.682 114.554 -0.003 0.000 2.982 413 T HA 0.528 4.878 4.350 0.001 0.000 0.321 413 T C -1.126 173.598 174.700 0.039 0.000 1.229 413 T CA -0.583 61.527 62.100 0.017 0.000 1.044 413 T CB 0.992 69.857 68.868 -0.005 0.000 1.184 413 T HN 0.428 nan 8.240 nan 0.000 0.477 414 L N 3.557 124.801 121.223 0.035 0.000 2.350 414 L HA 0.776 5.116 4.340 0.001 0.000 0.275 414 L C -0.454 176.455 176.870 0.065 0.000 1.099 414 L CA -0.976 53.904 54.840 0.067 0.000 0.808 414 L CB 1.438 43.519 42.059 0.036 0.000 1.149 414 L HN 0.360 nan 8.230 nan 0.000 0.442 415 V N 3.448 123.405 119.914 0.072 0.000 2.623 415 V HA 0.402 4.522 4.120 0.001 0.000 0.304 415 V C 0.159 176.309 176.094 0.094 0.000 1.054 415 V CA -0.680 61.591 62.300 -0.049 0.000 0.882 415 V CB 2.124 33.782 31.823 -0.275 0.000 1.002 415 V HN 0.731 nan 8.190 nan 0.000 0.424 416 R N 2.366 122.916 120.500 0.084 0.000 2.571 416 R HA 0.299 4.639 4.340 0.001 0.000 0.259 416 R C 0.920 177.265 176.300 0.075 0.000 1.226 416 R CA -0.511 55.669 56.100 0.133 0.000 1.157 416 R CB 0.551 30.970 30.300 0.197 0.000 1.220 416 R HN 0.750 nan 8.270 nan 0.000 0.605 417 N N 1.045 119.786 118.700 0.069 0.000 2.030 417 N HA -0.143 4.597 4.740 0.001 0.000 0.194 417 N C -0.452 175.079 175.510 0.034 0.000 1.074 417 N CA 1.393 54.475 53.050 0.053 0.000 0.860 417 N CB -0.845 37.666 38.487 0.040 0.000 1.055 417 N HN 0.572 nan 8.380 nan 0.000 0.429 418 D N 0.387 120.801 120.400 0.023 0.000 2.426 418 D HA 0.109 4.750 4.640 0.001 0.000 0.261 418 D C 0.664 176.956 176.300 -0.015 0.000 1.245 418 D CA 0.005 54.010 54.000 0.008 0.000 0.917 418 D CB -0.509 40.297 40.800 0.009 0.000 1.123 418 D HN 0.260 nan 8.370 nan 0.000 0.508 419 G N 2.925 111.707 108.800 -0.030 0.000 2.946 419 G HA2 0.039 3.999 3.960 0.001 0.000 0.246 419 G HA3 0.039 3.999 3.960 0.001 0.000 0.246 419 G C 0.288 175.110 174.900 -0.130 0.000 0.822 419 G CA -0.437 44.617 45.100 -0.076 0.000 1.943 419 G HN 0.581 nan 8.290 nan 0.000 0.580 420 I N 0.776 121.256 120.570 -0.149 0.000 2.529 420 I HA 0.221 4.391 4.170 0.001 0.000 0.284 420 I C 0.654 176.507 176.117 -0.441 0.000 1.082 420 I CA -0.230 60.912 61.300 -0.264 0.000 1.406 420 I CB 1.361 39.199 38.000 -0.270 0.000 1.405 420 I HN 0.312 nan 8.210 nan 0.000 0.548 421 I N 5.442 125.733 120.570 -0.465 0.000 2.411 421 I HA 0.390 4.561 4.170 0.001 0.000 0.284 421 I C -1.409 174.454 176.117 -0.424 0.000 1.012 421 I CA -0.704 60.300 61.300 -0.494 0.000 1.119 421 I CB 0.932 38.592 38.000 -0.565 0.000 1.261 421 I HN 0.383 nan 8.210 nan 0.000 0.448 422 Y N 5.121 125.408 120.300 -0.023 0.000 2.452 422 Y HA 0.335 4.886 4.550 0.001 0.000 0.348 422 Y C 1.208 177.120 175.900 0.021 0.000 0.985 422 Y CA -0.150 57.989 58.100 0.065 0.000 1.214 422 Y CB 0.793 39.305 38.460 0.088 0.000 1.136 422 Y HN 0.698 nan 8.280 nan 0.000 0.523 423 S N 1.398 117.207 115.700 0.181 0.000 2.624 423 S HA 0.289 4.759 4.470 0.001 0.000 0.263 423 S C 1.133 175.818 174.600 0.141 0.000 1.287 423 S CA 0.321 58.605 58.200 0.141 0.000 0.990 423 S CB 0.769 64.090 63.200 0.203 0.000 0.950 423 S HN 0.883 nan 8.310 nan 0.000 0.561 424 T N -2.124 112.492 114.554 0.104 0.000 3.029 424 T HA 0.150 4.501 4.350 0.001 0.000 0.256 424 T C 0.821 175.560 174.700 0.065 0.000 0.914 424 T CA 0.988 63.138 62.100 0.083 0.000 0.880 424 T CB -0.857 68.044 68.868 0.056 0.000 1.246 424 T HN 1.857 nan 8.240 nan 0.000 0.523 425 S N 0.491 116.228 115.700 0.061 0.000 3.445 425 S HA -0.153 4.317 4.470 0.001 0.000 0.319 425 S C -0.058 174.560 174.600 0.029 0.000 1.209 425 S CA 0.899 59.126 58.200 0.045 0.000 0.934 425 S CB -2.776 60.452 63.200 0.047 0.000 0.999 425 S HN 0.747 nan 8.310 nan 0.000 0.582 426 L N 1.235 122.472 121.223 0.023 0.000 2.331 426 L HA 0.802 5.143 4.340 0.001 0.000 0.275 426 L C 0.486 177.355 176.870 -0.002 0.000 1.022 426 L CA 0.091 54.935 54.840 0.007 0.000 0.812 426 L CB 2.114 44.176 42.059 0.005 0.000 1.257 426 L HN 0.513 nan 8.230 nan 0.000 0.435 427 T N -0.324 114.227 114.554 -0.004 0.000 2.937 427 T HA 0.403 4.753 4.350 0.001 0.000 0.297 427 T C -0.793 173.924 174.700 0.029 0.000 0.991 427 T CA -0.511 61.597 62.100 0.015 0.000 0.990 427 T CB 0.812 69.692 68.868 0.020 0.000 0.991 427 T HN 0.231 nan 8.240 nan 0.000 0.440 428 F N 3.761 123.660 119.950 -0.086 0.000 2.456 428 F HA 0.527 5.054 4.527 0.000 0.000 0.358 428 F C 0.200 175.987 175.800 -0.022 0.000 1.095 428 F CA -0.188 57.777 58.000 -0.057 0.000 1.216 428 F CB 0.950 39.930 39.000 -0.032 0.000 1.125 428 F HN 0.682 nan 8.300 nan 0.000 0.549 429 T N 6.764 121.284 114.554 -0.057 0.000 2.963 429 T HA 0.258 4.608 4.350 0.001 0.000 0.343 429 T C -0.777 174.054 174.700 0.219 0.000 1.146 429 T CA -0.260 61.916 62.100 0.126 0.000 1.016 429 T CB -0.406 68.446 68.868 -0.026 0.000 1.046 429 T HN 0.325 nan 8.240 nan 0.000 0.496 430 Y N 2.662 123.299 120.300 0.561 0.000 2.788 430 Y HA 0.271 4.822 4.550 0.001 0.000 0.341 430 Y C 1.622 177.673 175.900 0.251 0.000 1.258 430 Y CA 0.380 58.784 58.100 0.506 0.000 1.503 430 Y CB 0.383 39.048 38.460 0.341 0.000 1.325 430 Y HN 0.593 nan 8.280 nan 0.000 0.614 431 T N 1.672 116.437 114.554 0.352 0.000 2.956 431 T HA 0.407 4.757 4.350 0.001 0.000 0.312 431 T C -3.097 171.726 174.700 0.205 0.000 1.151 431 T CA -2.258 59.966 62.100 0.208 0.000 1.024 431 T CB 1.881 70.819 68.868 0.117 0.000 1.140 431 T HN 0.232 nan 8.240 nan 0.000 0.473 432 P HA 0.275 nan 4.420 nan 0.000 0.268 432 P C -0.365 177.020 177.300 0.141 0.000 1.204 432 P CA -0.094 63.105 63.100 0.165 0.000 0.768 432 P CB 0.439 32.215 31.700 0.128 0.000 0.842 433 E N 3.428 123.718 120.200 0.150 0.000 2.384 433 E HA 0.208 4.558 4.350 0.001 0.000 0.266 433 E C -1.442 175.201 176.600 0.071 0.000 1.012 433 E CA -0.522 55.942 56.400 0.106 0.000 0.901 433 E CB -0.776 28.984 29.700 0.100 0.000 0.967 433 E HN 0.445 nan 8.360 nan 0.000 0.435 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 63.122 63.100 0.037 0.000 0.800 434 P CB 0.000 31.719 31.700 0.031 0.000 0.726