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 1asy_1_B DATA FIRST_RESID 68 DATA SEQUENCE EDTAKDNYGK LPLIQSRDSD RTGQKRVKFV DLDEAKDSDK EVLFRARVHN DATA SEQUENCE TRQQGATLAF LTLRQQASLI QGLVKANKEG TISKNMVKWA GSLNLESIVL DATA SEQUENCE VRGIVKKVDE PIKSATVQNL EIHITKIYTI SETPEALPIL LEDASRSEAE DATA SEQUENCE AEAAGLPVVN LDTRLDYRVI DLRTVTNQAI FRIQAGVCEL FREYLATKKF DATA SEQUENCE TEVHTPKLLG APSEGGSSVF EVTYFKGKAY LAQSPQFNKQ QLIVADFERV DATA SEQUENCE YEIGPVFRAE NSNTHRHMTE FTGLDMEMAF EEHYHEVLDT LSELFVFIFS DATA SEQUENCE ELPKRFAHEI ELVRKQYPVE EFKLPKDGKM VRLTYKEGIE MLRAAGKEIG DATA SEQUENCE DFEDLSTENE KFLGKLVRDK YDTDFYILDK FPLEIRPFYT MPDPANPKYS DATA SEQUENCE NSYDFFMRGE EILSGAQRIH DHALLQERMK AHGLSPEDPG LKDYCDGFSY DATA SEQUENCE GCPPHAGGGI GLERVVMFYL DLKNIRRASL FPRDPKRLRP 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 68 E HA 0.000 nan 4.350 nan 0.000 0.291 68 E C 0.000 176.596 176.600 -0.006 0.000 1.382 68 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 68 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 69 D N 0.442 120.844 120.400 0.003 0.000 2.488 69 D HA -0.047 4.591 4.640 -0.002 0.000 0.238 69 D C 1.420 177.729 176.300 0.015 0.000 1.138 69 D CA 1.149 55.161 54.000 0.021 0.000 0.873 69 D CB 1.214 42.047 40.800 0.054 0.000 1.183 69 D HN 0.097 nan 8.370 nan 0.000 0.458 70 T N 1.829 116.393 114.554 0.016 0.000 2.718 70 T HA -0.294 4.054 4.350 -0.002 0.000 0.266 70 T C 1.550 176.257 174.700 0.012 0.000 1.033 70 T CA 1.671 63.777 62.100 0.010 0.000 1.151 70 T CB -0.476 68.398 68.868 0.010 0.000 0.853 70 T HN 0.515 nan 8.240 nan 0.000 0.466 71 A N 0.315 123.161 122.820 0.044 0.000 2.343 71 A HA 0.462 4.781 4.320 -0.002 0.000 0.223 71 A C 1.978 179.544 177.584 -0.030 0.000 1.214 71 A CA 0.733 52.806 52.037 0.059 0.000 0.900 71 A CB -0.289 18.799 19.000 0.146 0.000 0.942 71 A HN 0.370 nan 8.150 nan 0.000 0.507 72 K N 1.474 121.839 120.400 -0.058 0.000 2.192 72 K HA -0.252 4.067 4.320 -0.002 0.000 0.214 72 K C -0.107 176.205 176.600 -0.480 0.000 1.046 72 K CA 2.205 58.336 56.287 -0.259 0.000 0.937 72 K CB -0.298 32.126 32.500 -0.126 0.000 0.734 72 K HN 0.711 nan 8.250 nan 0.000 0.473 73 D N -1.613 118.621 120.400 -0.277 0.000 2.930 73 D HA 0.184 4.823 4.640 -0.002 0.000 0.304 73 D C -0.473 175.746 176.300 -0.135 0.000 1.298 73 D CA -0.425 53.452 54.000 -0.206 0.000 0.949 73 D CB 0.375 41.124 40.800 -0.086 0.000 1.013 73 D HN 0.111 nan 8.370 nan 0.000 0.510 74 N N -0.307 118.188 118.700 -0.342 0.000 1.938 74 N HA 0.114 4.852 4.740 -0.002 0.000 0.225 74 N C -1.468 173.636 175.510 -0.678 0.000 1.400 74 N CA -0.329 52.546 53.050 -0.291 0.000 0.772 74 N CB 0.812 39.236 38.487 -0.107 0.000 1.124 74 N HN 0.438 nan 8.380 nan 0.000 0.513 75 Y N -2.143 117.635 120.300 -0.871 0.000 2.581 75 Y HA 0.831 5.380 4.550 -0.002 0.000 0.337 75 Y C -0.050 175.200 175.900 -1.084 0.000 1.108 75 Y CA -0.959 56.412 58.100 -1.216 0.000 1.033 75 Y CB 1.028 38.798 38.460 -1.150 0.000 1.318 75 Y HN -0.008 nan 8.280 nan 0.000 0.459 76 G N 1.557 109.760 108.800 -0.995 0.000 2.369 76 G HA2 0.194 4.153 3.960 -0.002 0.000 0.295 76 G HA3 0.194 4.153 3.960 -0.002 0.000 0.295 76 G C -2.160 172.896 174.900 0.260 0.000 1.298 76 G CA -1.105 43.799 45.100 -0.327 0.000 0.940 76 G HN 0.834 nan 8.290 nan 0.000 0.536 77 K N 0.613 121.176 120.400 0.272 0.000 2.285 77 K HA 0.552 4.871 4.320 -0.002 0.000 0.286 77 K C 0.581 177.290 176.600 0.181 0.000 1.072 77 K CA -0.591 55.859 56.287 0.271 0.000 0.913 77 K CB 0.293 32.924 32.500 0.218 0.000 1.067 77 K HN 0.433 nan 8.250 nan 0.000 0.479 78 L N 6.903 128.230 121.223 0.174 0.000 2.483 78 L HA 0.036 4.374 4.340 -0.002 0.000 0.276 78 L C -0.759 176.137 176.870 0.044 0.000 1.213 78 L CA -1.148 53.729 54.840 0.062 0.000 0.843 78 L CB 0.557 42.643 42.059 0.045 0.000 1.107 78 L HN 0.745 nan 8.230 nan 0.000 0.487 79 P HA -0.174 nan 4.420 nan 0.000 0.217 79 P C 0.060 177.370 177.300 0.015 0.000 1.148 79 P CA 1.109 64.213 63.100 0.007 0.000 0.834 79 P CB 0.592 32.283 31.700 -0.015 0.000 0.783 80 L N -2.109 119.124 121.223 0.016 0.000 5.724 80 L HA 0.012 4.351 4.340 -0.002 0.000 0.234 80 L C -0.946 175.930 176.870 0.010 0.000 1.210 80 L CA -0.444 54.407 54.840 0.019 0.000 0.659 80 L CB -0.462 41.608 42.059 0.018 0.000 1.390 80 L HN -0.262 nan 8.230 nan 0.000 0.133 81 I N 4.836 125.414 120.570 0.013 0.000 2.270 81 I HA 0.050 4.218 4.170 -0.002 0.000 0.300 81 I C 1.042 177.163 176.117 0.007 0.000 1.186 81 I CA 0.491 61.796 61.300 0.008 0.000 1.431 81 I CB 0.600 38.607 38.000 0.012 0.000 1.485 81 I HN 0.598 nan 8.210 nan 0.000 0.650 82 Q N 3.406 123.208 119.800 0.004 0.000 2.212 82 Q HA 0.112 4.450 4.340 -0.002 0.000 0.213 82 Q C 0.143 176.143 176.000 0.000 0.000 0.874 82 Q CA -0.099 55.706 55.803 0.003 0.000 0.965 82 Q CB 0.359 29.099 28.738 0.003 0.000 1.074 82 Q HN 0.678 nan 8.270 nan 0.000 0.473 83 S N 0.755 116.455 115.700 -0.000 0.000 3.386 83 S HA -0.187 4.281 4.470 -0.002 0.000 0.403 83 S C -0.431 174.166 174.600 -0.004 0.000 0.893 83 S CA 0.491 58.689 58.200 -0.002 0.000 1.336 83 S CB -0.671 62.529 63.200 -0.000 0.000 0.925 83 S HN 0.527 nan 8.310 nan 0.000 0.589 84 R N 1.103 121.598 120.500 -0.007 0.000 2.297 84 R HA 0.206 4.545 4.340 -0.002 0.000 0.308 84 R C 1.197 177.491 176.300 -0.010 0.000 1.029 84 R CA -0.778 55.316 56.100 -0.009 0.000 0.929 84 R CB 0.511 30.804 30.300 -0.012 0.000 1.046 84 R HN 0.378 nan 8.270 nan 0.000 0.461 85 D N 1.096 121.491 120.400 -0.009 0.000 2.133 85 D HA -0.223 4.416 4.640 -0.002 0.000 0.192 85 D C 1.617 177.911 176.300 -0.011 0.000 1.001 85 D CA 2.338 56.333 54.000 -0.009 0.000 0.844 85 D CB 0.091 40.886 40.800 -0.007 0.000 0.944 85 D HN 0.596 nan 8.370 nan 0.000 0.447 86 S N 1.096 116.788 115.700 -0.013 0.000 2.368 86 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 86 S C 1.475 176.063 174.600 -0.020 0.000 1.030 86 S CA 1.061 59.251 58.200 -0.016 0.000 0.999 86 S CB -0.245 62.944 63.200 -0.018 0.000 0.844 86 S HN 0.042 nan 8.310 nan 0.000 0.459 87 D N 1.206 121.593 120.400 -0.021 0.000 2.311 87 D HA 0.003 4.642 4.640 -0.002 0.000 0.212 87 D C 0.880 177.166 176.300 -0.022 0.000 0.972 87 D CA 0.577 54.561 54.000 -0.027 0.000 0.887 87 D CB -0.337 40.446 40.800 -0.027 0.000 0.915 87 D HN 0.298 nan 8.370 nan 0.000 0.497 88 R N 0.517 121.007 120.500 -0.016 0.000 2.489 88 R HA 0.051 4.390 4.340 -0.002 0.000 0.287 88 R C 1.257 177.548 176.300 -0.014 0.000 1.053 88 R CA 0.583 56.676 56.100 -0.012 0.000 1.036 88 R CB 0.756 31.050 30.300 -0.009 0.000 0.966 88 R HN 0.194 nan 8.270 nan 0.000 0.432 89 T N -1.180 113.366 114.554 -0.013 0.000 3.010 89 T HA 0.149 4.498 4.350 -0.002 0.000 0.252 89 T C 1.096 175.791 174.700 -0.007 0.000 0.963 89 T CA 0.705 62.798 62.100 -0.013 0.000 0.952 89 T CB 0.419 69.276 68.868 -0.018 0.000 1.182 89 T HN 0.670 nan 8.240 nan 0.000 0.495 90 G N 1.691 110.488 108.800 -0.005 0.000 2.157 90 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.239 90 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.239 90 G C -0.101 174.800 174.900 0.002 0.000 0.982 90 G CA 0.053 45.153 45.100 -0.000 0.000 0.650 90 G HN 0.721 nan 8.290 nan 0.000 0.527 91 Q N 0.843 120.644 119.800 0.001 0.000 2.244 91 Q HA 0.172 4.511 4.340 -0.002 0.000 0.276 91 Q C 0.858 176.866 176.000 0.013 0.000 1.122 91 Q CA 0.427 56.233 55.803 0.005 0.000 0.920 91 Q CB 0.578 29.317 28.738 0.000 0.000 1.186 91 Q HN 0.603 nan 8.270 nan 0.000 0.393 92 K N 4.066 124.476 120.400 0.017 0.000 2.511 92 K HA -0.014 4.304 4.320 -0.002 0.000 0.280 92 K C -0.595 176.028 176.600 0.039 0.000 1.008 92 K CA 0.399 56.700 56.287 0.025 0.000 1.050 92 K CB 0.576 33.091 32.500 0.025 0.000 0.889 92 K HN 0.423 nan 8.250 nan 0.000 0.484 93 R N 2.620 123.147 120.500 0.046 0.000 2.604 93 R HA 0.317 4.656 4.340 -0.002 0.000 0.287 93 R C -0.453 175.897 176.300 0.084 0.000 0.970 93 R CA -1.021 55.125 56.100 0.077 0.000 0.946 93 R CB 1.803 32.145 30.300 0.070 0.000 1.127 93 R HN 0.592 nan 8.270 nan 0.000 0.473 94 V N -0.601 119.406 119.914 0.155 0.000 2.837 94 V HA 0.556 4.674 4.120 -0.002 0.000 0.310 94 V C -0.354 175.708 176.094 -0.055 0.000 1.059 94 V CA -0.946 61.422 62.300 0.114 0.000 1.004 94 V CB 1.548 33.508 31.823 0.229 0.000 1.045 94 V HN 0.492 nan 8.190 nan 0.000 0.465 95 K N 2.075 122.420 120.400 -0.092 0.000 2.394 95 K HA 0.478 4.797 4.320 -0.002 0.000 0.260 95 K C 0.278 176.819 176.600 -0.098 0.000 0.967 95 K CA -0.728 55.418 56.287 -0.235 0.000 0.855 95 K CB 1.380 33.801 32.500 -0.131 0.000 1.101 95 K HN 0.640 nan 8.250 nan 0.000 0.433 96 F N 0.811 120.689 119.950 -0.120 0.000 2.147 96 F HA -0.239 4.286 4.527 -0.002 0.000 0.301 96 F C 1.980 177.748 175.800 -0.054 0.000 1.084 96 F CA 1.020 58.956 58.000 -0.108 0.000 1.268 96 F CB -1.279 37.628 39.000 -0.154 0.000 1.009 96 F HN 0.269 nan 8.300 nan 0.000 0.486 97 V N -0.474 119.504 119.914 0.106 0.000 3.186 97 V HA -0.188 3.931 4.120 -0.002 0.000 0.270 97 V C 1.449 177.556 176.094 0.022 0.000 1.149 97 V CA 1.619 63.944 62.300 0.041 0.000 1.160 97 V CB -0.719 31.099 31.823 -0.008 0.000 0.758 97 V HN 0.279 nan 8.190 nan 0.000 0.516 98 D N -0.175 120.247 120.400 0.037 0.000 2.379 98 D HA 0.191 4.829 4.640 -0.002 0.000 0.218 98 D C 0.931 177.262 176.300 0.052 0.000 1.006 98 D CA -0.025 53.994 54.000 0.031 0.000 0.893 98 D CB 0.137 40.952 40.800 0.025 0.000 1.019 98 D HN 0.342 nan 8.370 nan 0.000 0.503 99 L N 2.315 123.589 121.223 0.085 0.000 2.700 99 L HA -0.063 4.275 4.340 -0.002 0.000 0.276 99 L C 0.233 177.141 176.870 0.063 0.000 1.200 99 L CA 0.340 55.236 54.840 0.093 0.000 0.951 99 L CB -0.112 42.024 42.059 0.128 0.000 1.226 99 L HN -0.117 nan 8.230 nan 0.000 0.489 100 D N 3.245 123.676 120.400 0.052 0.000 2.414 100 D HA 0.038 4.677 4.640 -0.002 0.000 0.232 100 D C 0.922 177.245 176.300 0.040 0.000 1.070 100 D CA -0.435 53.588 54.000 0.038 0.000 0.839 100 D CB 1.121 41.939 40.800 0.029 0.000 1.079 100 D HN 0.482 nan 8.370 nan 0.000 0.521 101 E N 3.361 123.584 120.200 0.037 0.000 2.108 101 E HA -0.280 4.068 4.350 -0.002 0.000 0.203 101 E C 0.966 177.586 176.600 0.032 0.000 1.022 101 E CA 1.312 57.734 56.400 0.037 0.000 0.823 101 E CB -0.057 29.662 29.700 0.032 0.000 0.744 101 E HN 0.553 nan 8.360 nan 0.000 0.456 102 A N -0.104 122.732 122.820 0.027 0.000 2.236 102 A HA -0.023 4.295 4.320 -0.002 0.000 0.214 102 A C 1.189 178.787 177.584 0.024 0.000 1.287 102 A CA 0.599 52.650 52.037 0.023 0.000 0.909 102 A CB 0.047 19.059 19.000 0.019 0.000 0.839 102 A HN 0.067 nan 8.150 nan 0.000 0.486 103 K N -1.686 118.731 120.400 0.029 0.000 2.434 103 K HA 0.019 4.337 4.320 -0.002 0.000 0.170 103 K C -0.651 175.970 176.600 0.036 0.000 1.738 103 K CA 0.567 56.871 56.287 0.029 0.000 1.027 103 K CB -0.009 32.507 32.500 0.026 0.000 1.595 103 K HN 0.390 nan 8.250 nan 0.000 0.546 104 D N 0.311 120.737 120.400 0.043 0.000 2.500 104 D HA 0.079 4.718 4.640 -0.002 0.000 0.217 104 D C -0.348 175.987 176.300 0.059 0.000 1.159 104 D CA 0.079 54.112 54.000 0.055 0.000 0.828 104 D CB 0.775 41.616 40.800 0.067 0.000 1.039 104 D HN -0.099 nan 8.370 nan 0.000 0.512 105 S N 1.235 116.965 115.700 0.051 0.000 2.552 105 S HA 0.000 4.469 4.470 -0.002 0.000 0.289 105 S C 0.461 175.089 174.600 0.047 0.000 1.304 105 S CA -0.125 58.107 58.200 0.052 0.000 1.063 105 S CB 0.562 63.787 63.200 0.042 0.000 0.848 105 S HN 0.201 nan 8.310 nan 0.000 0.499 106 D N -1.039 119.393 120.400 0.053 0.000 3.046 106 D HA -0.158 4.480 4.640 -0.002 0.000 0.210 106 D C -0.063 176.262 176.300 0.042 0.000 1.124 106 D CA 1.473 55.497 54.000 0.039 0.000 0.986 106 D CB -0.584 40.229 40.800 0.022 0.000 1.118 106 D HN 0.593 nan 8.370 nan 0.000 0.416 107 K N 2.088 122.521 120.400 0.054 0.000 2.262 107 K HA 0.218 4.537 4.320 -0.002 0.000 0.282 107 K C 0.127 176.765 176.600 0.064 0.000 1.066 107 K CA -0.267 56.051 56.287 0.053 0.000 0.901 107 K CB 0.689 33.223 32.500 0.056 0.000 1.089 107 K HN -0.019 nan 8.250 nan 0.000 0.476 108 E N 2.198 122.428 120.200 0.049 0.000 2.418 108 E HA 0.198 4.547 4.350 -0.002 0.000 0.261 108 E C -0.172 176.461 176.600 0.055 0.000 1.070 108 E CA -0.354 56.074 56.400 0.046 0.000 0.931 108 E CB 0.804 30.520 29.700 0.026 0.000 0.954 108 E HN 0.463 nan 8.360 nan 0.000 0.439 109 V N -0.463 119.479 119.914 0.046 0.000 3.216 109 V HA 0.708 4.827 4.120 -0.002 0.000 0.302 109 V C -1.508 174.554 176.094 -0.053 0.000 1.286 109 V CA -1.169 61.167 62.300 0.062 0.000 1.048 109 V CB 1.834 33.770 31.823 0.189 0.000 1.081 109 V HN 0.540 nan 8.190 nan 0.000 0.442 110 L N 2.870 124.069 121.223 -0.039 0.000 2.422 110 L HA 1.034 5.372 4.340 -0.002 0.000 0.264 110 L C -1.131 175.728 176.870 -0.019 0.000 0.984 110 L CA -0.225 54.526 54.840 -0.147 0.000 0.819 110 L CB 1.950 43.984 42.059 -0.041 0.000 1.330 110 L HN 1.142 nan 8.230 nan 0.000 0.410 111 F N 1.112 121.115 119.950 0.089 0.000 2.877 111 F HA 0.652 5.178 4.527 -0.002 0.000 0.319 111 F C -1.384 174.448 175.800 0.052 0.000 1.174 111 F CA -1.219 56.808 58.000 0.045 0.000 0.903 111 F CB 1.116 40.129 39.000 0.021 0.000 1.357 111 F HN 0.603 nan 8.300 nan 0.000 0.472 112 R N 1.341 122.057 120.500 0.360 0.000 2.562 112 R HA 0.923 5.262 4.340 -0.002 0.000 0.298 112 R C -1.504 174.903 176.300 0.178 0.000 0.961 112 R CA -0.591 55.653 56.100 0.241 0.000 0.881 112 R CB 1.779 32.146 30.300 0.113 0.000 1.159 112 R HN 1.369 nan 8.270 nan 0.000 0.450 113 A N 3.246 126.197 122.820 0.220 0.000 2.586 113 A HA 0.537 4.855 4.320 -0.002 0.000 0.290 113 A C -1.539 176.138 177.584 0.155 0.000 1.086 113 A CA -0.916 51.218 52.037 0.161 0.000 0.665 113 A CB 1.484 20.635 19.000 0.252 0.000 1.279 113 A HN 0.591 nan 8.150 nan 0.000 0.423 114 R N 0.547 121.117 120.500 0.117 0.000 2.368 114 R HA 0.458 4.797 4.340 -0.002 0.000 0.302 114 R C -0.251 176.118 176.300 0.115 0.000 1.002 114 R CA -0.406 55.746 56.100 0.087 0.000 0.929 114 R CB 1.367 31.685 30.300 0.031 0.000 1.073 114 R HN 1.103 nan 8.270 nan 0.000 0.464 115 V N 1.993 121.966 119.914 0.098 0.000 2.356 115 V HA 0.105 4.224 4.120 -0.002 0.000 0.258 115 V C 1.193 177.370 176.094 0.138 0.000 1.065 115 V CA 0.012 62.374 62.300 0.102 0.000 0.935 115 V CB 0.449 32.299 31.823 0.046 0.000 1.061 115 V HN 0.834 nan 8.190 nan 0.000 0.484 116 H N 4.707 123.794 119.070 0.030 0.000 2.384 116 H HA 0.252 4.807 4.556 -0.002 0.000 0.300 116 H C 0.769 176.098 175.328 0.003 0.000 1.057 116 H CA 0.866 56.924 56.048 0.017 0.000 1.370 116 H CB 0.634 30.409 29.762 0.021 0.000 1.417 116 H HN 0.740 nan 8.280 nan 0.000 0.527 117 N N -0.571 118.153 118.700 0.040 0.000 2.242 117 N HA 0.151 4.890 4.740 -0.002 0.000 0.292 117 N C -1.721 173.790 175.510 0.002 0.000 1.125 117 N CA -0.456 52.565 53.050 -0.048 0.000 0.783 117 N CB 2.398 40.819 38.487 -0.110 0.000 1.558 117 N HN 0.078 nan 8.380 nan 0.000 0.472 118 T N -0.796 113.752 114.554 -0.009 0.000 3.089 118 T HA 0.414 4.763 4.350 -0.002 0.000 0.340 118 T C -0.689 174.020 174.700 0.015 0.000 1.008 118 T CA -0.737 61.370 62.100 0.012 0.000 1.096 118 T CB 0.337 69.197 68.868 -0.013 0.000 1.024 118 T HN 0.315 nan 8.240 nan 0.000 0.477 119 R N 2.356 122.888 120.500 0.053 0.000 2.369 119 R HA 0.284 4.623 4.340 -0.002 0.000 0.310 119 R C 0.134 176.496 176.300 0.104 0.000 1.141 119 R CA -0.397 55.733 56.100 0.050 0.000 1.116 119 R CB 0.761 31.063 30.300 0.004 0.000 1.135 119 R HN 0.636 nan 8.270 nan 0.000 0.529 120 Q N 3.038 122.873 119.800 0.058 0.000 2.402 120 Q HA 0.019 4.358 4.340 -0.002 0.000 0.238 120 Q C -0.505 175.528 176.000 0.054 0.000 1.126 120 Q CA -0.056 55.780 55.803 0.055 0.000 0.904 120 Q CB 0.625 29.376 28.738 0.022 0.000 1.357 120 Q HN 0.471 nan 8.270 nan 0.000 0.491 121 Q N 3.250 123.102 119.800 0.087 0.000 3.150 121 Q HA 0.351 4.690 4.340 -0.002 0.000 0.297 121 Q C 0.043 176.072 176.000 0.048 0.000 1.382 121 Q CA -0.020 55.826 55.803 0.072 0.000 1.059 121 Q CB 0.466 29.273 28.738 0.115 0.000 1.559 121 Q HN 0.863 nan 8.270 nan 0.000 0.548 122 G N 0.590 109.407 108.800 0.029 0.000 2.663 122 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.686 122 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.686 122 G C 0.090 174.996 174.900 0.009 0.000 1.246 122 G CA -0.575 44.535 45.100 0.017 0.000 0.795 122 G HN 0.476 nan 8.290 nan 0.000 0.627 123 A N -0.074 122.747 122.820 0.002 0.000 2.250 123 A HA 0.471 4.790 4.320 -0.002 0.000 0.208 123 A C 1.830 179.406 177.584 -0.013 0.000 1.254 123 A CA 2.194 54.227 52.037 -0.007 0.000 0.858 123 A CB -0.647 18.349 19.000 -0.007 0.000 0.820 123 A HN 2.266 nan 8.150 nan 0.000 0.484 124 T N -4.204 110.343 114.554 -0.010 0.000 3.209 124 T HA 0.536 4.885 4.350 -0.002 0.000 0.295 124 T C -0.377 174.308 174.700 -0.026 0.000 0.977 124 T CA -0.224 61.865 62.100 -0.017 0.000 0.922 124 T CB -0.100 68.761 68.868 -0.011 0.000 1.152 124 T HN 0.275 nan 8.240 nan 0.000 0.527 125 L N 1.361 122.569 121.223 -0.024 0.000 2.676 125 L HA 0.745 5.084 4.340 -0.002 0.000 0.262 125 L C -1.866 174.989 176.870 -0.025 0.000 0.932 125 L CA -0.536 54.274 54.840 -0.050 0.000 0.932 125 L CB 1.731 43.778 42.059 -0.021 0.000 1.355 125 L HN 0.276 nan 8.230 nan 0.000 0.421 126 A N 4.363 127.142 122.820 -0.068 0.000 2.357 126 A HA 0.744 5.062 4.320 -0.002 0.000 0.295 126 A C -1.385 176.173 177.584 -0.044 0.000 1.121 126 A CA -0.272 51.761 52.037 -0.007 0.000 0.742 126 A CB 0.485 19.482 19.000 -0.004 0.000 1.181 126 A HN 0.458 nan 8.150 nan 0.000 0.454 127 F N 1.914 121.853 119.950 -0.019 0.000 2.384 127 F HA 0.614 5.140 4.527 -0.002 0.000 0.338 127 F C 0.236 176.021 175.800 -0.024 0.000 1.103 127 F CA 0.006 57.990 58.000 -0.027 0.000 1.157 127 F CB 1.298 40.278 39.000 -0.033 0.000 1.167 127 F HN 0.368 nan 8.300 nan 0.000 0.529 128 L N 2.639 123.977 121.223 0.193 0.000 2.401 128 L HA 0.475 4.813 4.340 -0.002 0.000 0.266 128 L C -0.825 176.109 176.870 0.108 0.000 0.991 128 L CA -0.746 54.164 54.840 0.117 0.000 0.818 128 L CB 2.431 44.539 42.059 0.082 0.000 1.321 128 L HN 0.474 nan 8.230 nan 0.000 0.413 129 T N 3.709 118.311 114.554 0.079 0.000 2.788 129 T HA 0.567 4.916 4.350 -0.002 0.000 0.296 129 T C -0.190 174.569 174.700 0.098 0.000 1.009 129 T CA -0.403 61.734 62.100 0.061 0.000 0.949 129 T CB 0.868 69.757 68.868 0.034 0.000 0.946 129 T HN 0.249 nan 8.240 nan 0.000 0.453 130 L N 3.622 124.875 121.223 0.050 0.000 2.282 130 L HA 0.631 4.970 4.340 -0.002 0.000 0.288 130 L C 0.464 177.413 176.870 0.132 0.000 1.033 130 L CA -0.764 54.139 54.840 0.105 0.000 0.807 130 L CB 1.177 43.300 42.059 0.106 0.000 1.209 130 L HN 0.410 nan 8.230 nan 0.000 0.423 131 R N 3.639 124.254 120.500 0.193 0.000 2.621 131 R HA 0.494 4.833 4.340 -0.002 0.000 0.292 131 R C -1.414 174.967 176.300 0.135 0.000 0.969 131 R CA -0.579 55.617 56.100 0.160 0.000 0.887 131 R CB 1.864 32.138 30.300 -0.043 0.000 1.180 131 R HN 0.793 nan 8.270 nan 0.000 0.450 132 Q N 4.157 124.025 119.800 0.113 0.000 2.444 132 Q HA 0.251 4.590 4.340 -0.002 0.000 0.251 132 Q C -0.605 175.381 176.000 -0.024 0.000 0.939 132 Q CA -0.652 55.126 55.803 -0.042 0.000 0.740 132 Q CB 2.090 30.662 28.738 -0.277 0.000 1.308 132 Q HN 0.836 nan 8.270 nan 0.000 0.461 133 Q N 1.615 121.403 119.800 -0.020 0.000 1.436 133 Q HA -0.288 4.051 4.340 -0.002 0.000 0.307 133 Q C -0.680 175.334 176.000 0.024 0.000 0.896 133 Q CA 2.401 58.205 55.803 0.002 0.000 0.875 133 Q CB -1.675 27.065 28.738 0.004 0.000 3.286 133 Q HN 1.094 nan 8.270 nan 0.000 0.550 134 A N 0.242 123.098 122.820 0.059 0.000 3.012 134 A HA 0.614 4.933 4.320 -0.002 0.000 0.295 134 A C -0.536 177.120 177.584 0.119 0.000 1.338 134 A CA 0.813 52.904 52.037 0.090 0.000 0.981 134 A CB 0.329 19.403 19.000 0.124 0.000 1.091 134 A HN 0.244 nan 8.150 nan 0.000 0.602 135 S N -0.512 115.253 115.700 0.109 0.000 2.543 135 S HA 0.664 5.132 4.470 -0.002 0.000 0.271 135 S C -1.366 173.343 174.600 0.180 0.000 1.148 135 S CA -0.489 57.800 58.200 0.148 0.000 0.914 135 S CB 1.162 64.462 63.200 0.167 0.000 1.096 135 S HN 0.464 nan 8.310 nan 0.000 0.471 136 L N 3.230 124.521 121.223 0.114 0.000 2.431 136 L HA 0.844 5.182 4.340 -0.002 0.000 0.266 136 L C -0.855 175.948 176.870 -0.113 0.000 0.978 136 L CA -0.861 54.005 54.840 0.044 0.000 0.822 136 L CB 1.071 43.193 42.059 0.106 0.000 1.310 136 L HN 0.571 nan 8.230 nan 0.000 0.409 137 I N -1.215 119.138 120.570 -0.362 0.000 3.002 137 I HA 0.729 4.898 4.170 -0.002 0.000 0.310 137 I C -0.434 175.530 176.117 -0.255 0.000 1.087 137 I CA -1.026 60.038 61.300 -0.394 0.000 1.017 137 I CB 1.730 39.309 38.000 -0.702 0.000 1.226 137 I HN 0.749 nan 8.210 nan 0.000 0.443 138 Q N 0.993 120.706 119.800 -0.145 0.000 2.271 138 Q HA 0.757 5.096 4.340 -0.002 0.000 0.258 138 Q C -0.803 175.178 176.000 -0.032 0.000 0.936 138 Q CA -0.638 55.147 55.803 -0.030 0.000 0.909 138 Q CB 1.655 30.420 28.738 0.044 0.000 1.253 138 Q HN 1.118 nan 8.270 nan 0.000 0.440 139 G N 4.372 113.179 108.800 0.011 0.000 2.737 139 G HA2 0.482 4.441 3.960 -0.002 0.000 0.290 139 G HA3 0.482 4.441 3.960 -0.002 0.000 0.290 139 G C -0.912 173.935 174.900 -0.087 0.000 1.482 139 G CA -0.713 44.365 45.100 -0.036 0.000 1.017 139 G HN 0.713 nan 8.290 nan 0.000 0.529 140 L N 0.282 121.337 121.223 -0.279 0.000 2.399 140 L HA 0.885 5.224 4.340 -0.002 0.000 0.265 140 L C -0.505 176.232 176.870 -0.221 0.000 1.089 140 L CA -1.181 53.407 54.840 -0.420 0.000 0.802 140 L CB 1.750 43.317 42.059 -0.820 0.000 1.180 140 L HN 0.146 nan 8.230 nan 0.000 0.454 141 V N 1.486 121.290 119.914 -0.184 0.000 2.315 141 V HA 0.268 4.386 4.120 -0.002 0.000 0.265 141 V C -0.056 175.985 176.094 -0.088 0.000 1.019 141 V CA -0.424 61.826 62.300 -0.083 0.000 0.824 141 V CB 0.647 32.454 31.823 -0.026 0.000 1.072 141 V HN 0.777 nan 8.190 nan 0.000 0.448 142 K N 3.508 123.863 120.400 -0.076 0.000 2.263 142 K HA 0.683 5.001 4.320 -0.002 0.000 0.282 142 K C 0.537 177.118 176.600 -0.033 0.000 1.089 142 K CA -0.285 55.967 56.287 -0.058 0.000 0.907 142 K CB 1.105 33.577 32.500 -0.046 0.000 1.148 142 K HN 0.679 nan 8.250 nan 0.000 0.470 143 A N 4.398 127.197 122.820 -0.035 0.000 2.555 143 A HA -0.020 4.299 4.320 -0.002 0.000 0.233 143 A C -0.168 177.404 177.584 -0.020 0.000 1.060 143 A CA 0.101 52.121 52.037 -0.028 0.000 0.759 143 A CB -0.054 18.929 19.000 -0.029 0.000 0.995 143 A HN 1.039 nan 8.150 nan 0.000 0.506 144 N N 1.021 119.711 118.700 -0.017 0.000 2.469 144 N HA 0.315 5.054 4.740 -0.002 0.000 0.286 144 N C 0.533 176.036 175.510 -0.012 0.000 1.275 144 N CA -0.716 52.325 53.050 -0.015 0.000 0.790 144 N CB 1.148 39.626 38.487 -0.015 0.000 1.446 144 N HN 0.482 nan 8.380 nan 0.000 0.501 145 K N 1.096 121.489 120.400 -0.011 0.000 2.009 145 K HA -0.228 4.091 4.320 -0.002 0.000 0.210 145 K C 1.210 177.805 176.600 -0.007 0.000 1.049 145 K CA 1.881 58.163 56.287 -0.009 0.000 0.929 145 K CB -1.150 31.345 32.500 -0.009 0.000 0.714 145 K HN 0.767 nan 8.250 nan 0.000 0.440 146 E N 0.503 120.698 120.200 -0.008 0.000 2.333 146 E HA -0.123 4.225 4.350 -0.002 0.000 0.200 146 E C 1.250 177.848 176.600 -0.004 0.000 1.010 146 E CA 1.141 57.537 56.400 -0.006 0.000 0.841 146 E CB -0.680 29.016 29.700 -0.007 0.000 0.757 146 E HN 0.655 nan 8.360 nan 0.000 0.508 147 G N 0.428 109.226 108.800 -0.004 0.000 2.159 147 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.256 147 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.256 147 G C 0.957 175.859 174.900 0.003 0.000 0.977 147 G CA 0.769 45.869 45.100 -0.000 0.000 0.652 147 G HN 0.354 nan 8.290 nan 0.000 0.531 148 T N 0.333 114.887 114.554 -0.000 0.000 2.639 148 T HA 0.099 4.448 4.350 -0.002 0.000 0.261 148 T C 1.476 176.179 174.700 0.006 0.000 1.053 148 T CA 1.222 63.323 62.100 0.001 0.000 1.158 148 T CB -0.059 68.806 68.868 -0.004 0.000 0.863 148 T HN 0.358 nan 8.240 nan 0.000 0.413 149 I N 3.077 123.646 120.570 -0.002 0.000 2.241 149 I HA 0.159 4.327 4.170 -0.002 0.000 0.294 149 I C 0.755 176.862 176.117 -0.017 0.000 1.145 149 I CA -0.585 60.709 61.300 -0.009 0.000 1.261 149 I CB 0.123 38.114 38.000 -0.015 0.000 1.475 149 I HN 0.277 nan 8.210 nan 0.000 0.533 150 S N 4.729 120.424 115.700 -0.009 0.000 2.587 150 S HA 0.052 4.521 4.470 -0.002 0.000 0.260 150 S C 1.198 175.766 174.600 -0.053 0.000 1.353 150 S CA -0.295 57.895 58.200 -0.017 0.000 0.995 150 S CB 1.354 64.562 63.200 0.014 0.000 0.912 150 S HN 0.701 nan 8.310 nan 0.000 0.568 151 K N 0.818 121.192 120.400 -0.042 0.000 2.116 151 K HA -0.056 4.262 4.320 -0.002 0.000 0.203 151 K C 1.970 178.527 176.600 -0.071 0.000 1.052 151 K CA 1.097 57.356 56.287 -0.047 0.000 0.952 151 K CB -0.463 32.021 32.500 -0.025 0.000 0.729 151 K HN 0.781 nan 8.250 nan 0.000 0.446 152 N N 0.322 118.979 118.700 -0.071 0.000 2.289 152 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 152 N C 1.918 177.285 175.510 -0.239 0.000 1.016 152 N CA 0.876 53.874 53.050 -0.087 0.000 0.872 152 N CB 0.007 38.477 38.487 -0.028 0.000 0.973 152 N HN 0.304 nan 8.380 nan 0.000 0.433 153 M N 0.148 119.513 119.600 -0.391 0.000 2.193 153 M HA -0.066 4.413 4.480 -0.002 0.000 0.265 153 M C 1.613 177.706 176.300 -0.345 0.000 1.071 153 M CA 1.131 55.943 55.300 -0.813 0.000 1.140 153 M CB 0.123 32.295 32.600 -0.713 0.000 1.369 153 M HN -0.106 nan 8.290 nan 0.000 0.423 154 V N 1.328 121.141 119.914 -0.167 0.000 2.688 154 V HA -0.276 3.842 4.120 -0.002 0.000 0.256 154 V C 2.367 178.446 176.094 -0.025 0.000 1.084 154 V CA 2.038 64.299 62.300 -0.064 0.000 1.103 154 V CB -1.184 30.608 31.823 -0.051 0.000 0.688 154 V HN 0.552 nan 8.190 nan 0.000 0.480 155 K N -0.720 119.658 120.400 -0.036 0.000 1.973 155 K HA -0.263 4.056 4.320 -0.002 0.000 0.212 155 K C 2.036 178.662 176.600 0.043 0.000 1.047 155 K CA 2.177 58.463 56.287 -0.000 0.000 0.937 155 K CB -0.364 32.136 32.500 0.000 0.000 0.721 155 K HN 0.519 nan 8.250 nan 0.000 0.440 156 W N 1.106 122.300 121.300 -0.177 0.000 2.317 156 W HA -0.309 4.349 4.660 -0.002 0.000 0.318 156 W C 1.971 178.434 176.519 -0.093 0.000 1.227 156 W CA 2.713 59.977 57.345 -0.135 0.000 1.269 156 W CB -0.491 28.834 29.460 -0.225 0.000 1.155 156 W HN 0.266 nan 8.180 nan 0.000 0.484 157 A N 0.369 123.421 122.820 0.387 0.000 2.024 157 A HA -0.062 4.256 4.320 -0.002 0.000 0.220 157 A C 2.115 179.692 177.584 -0.012 0.000 1.164 157 A CA 1.990 54.158 52.037 0.218 0.000 0.643 157 A CB -1.530 17.614 19.000 0.240 0.000 0.806 157 A HN 0.502 nan 8.150 nan 0.000 0.451 158 G N -0.770 108.020 108.800 -0.016 0.000 2.459 158 G HA2 0.058 4.017 3.960 -0.002 0.000 0.213 158 G HA3 0.058 4.017 3.960 -0.002 0.000 0.213 158 G C 1.334 176.194 174.900 -0.067 0.000 1.155 158 G CA 0.963 46.046 45.100 -0.028 0.000 0.811 158 G HN 0.724 nan 8.290 nan 0.000 0.534 159 S N 0.472 116.112 115.700 -0.100 0.000 2.685 159 S HA 0.356 4.825 4.470 -0.002 0.000 0.240 159 S C 0.202 174.683 174.600 -0.198 0.000 0.967 159 S CA -0.541 57.591 58.200 -0.114 0.000 1.009 159 S CB 0.227 63.379 63.200 -0.080 0.000 0.776 159 S HN 0.023 nan 8.310 nan 0.000 0.467 160 L N 3.699 124.765 121.223 -0.261 0.000 2.485 160 L HA 0.274 4.612 4.340 -0.002 0.000 0.279 160 L C -0.375 176.380 176.870 -0.191 0.000 1.124 160 L CA -0.345 54.286 54.840 -0.348 0.000 0.888 160 L CB -0.907 40.918 42.059 -0.391 0.000 1.217 160 L HN 0.175 nan 8.230 nan 0.000 0.464 161 N N 5.006 123.608 118.700 -0.164 0.000 2.142 161 N HA -0.133 4.605 4.740 -0.002 0.000 0.282 161 N C 0.007 175.479 175.510 -0.062 0.000 1.342 161 N CA 0.476 53.470 53.050 -0.093 0.000 0.831 161 N CB 0.133 38.575 38.487 -0.075 0.000 1.083 161 N HN 0.515 nan 8.380 nan 0.000 0.492 162 L N 2.386 123.586 121.223 -0.037 0.000 2.554 162 L HA -0.121 4.218 4.340 -0.002 0.000 0.293 162 L C 0.874 177.749 176.870 0.008 0.000 1.252 162 L CA 0.502 55.340 54.840 -0.004 0.000 0.862 162 L CB 0.179 42.242 42.059 0.007 0.000 1.113 162 L HN 0.593 nan 8.230 nan 0.000 0.510 163 E N 1.238 121.458 120.200 0.034 0.000 2.252 163 E HA -0.166 4.182 4.350 -0.002 0.000 0.199 163 E C -0.851 175.759 176.600 0.017 0.000 1.352 163 E CA 0.499 56.916 56.400 0.029 0.000 0.682 163 E CB -1.047 28.667 29.700 0.023 0.000 1.142 163 E HN 0.579 nan 8.360 nan 0.000 0.367 164 S N 0.108 115.819 115.700 0.019 0.000 2.568 164 S HA 0.742 5.210 4.470 -0.002 0.000 0.293 164 S C 0.299 174.927 174.600 0.046 0.000 1.089 164 S CA -0.763 57.447 58.200 0.017 0.000 0.945 164 S CB 1.594 64.782 63.200 -0.019 0.000 1.077 164 S HN 0.277 nan 8.310 nan 0.000 0.485 165 I N 2.819 123.427 120.570 0.062 0.000 2.336 165 I HA 0.540 4.708 4.170 -0.002 0.000 0.292 165 I C -0.417 175.775 176.117 0.124 0.000 0.991 165 I CA -0.973 60.379 61.300 0.087 0.000 1.227 165 I CB 1.253 39.297 38.000 0.074 0.000 1.366 165 I HN 0.320 nan 8.210 nan 0.000 0.466 166 V N 4.565 124.578 119.914 0.164 0.000 2.680 166 V HA 0.574 4.693 4.120 -0.002 0.000 0.309 166 V C -0.732 175.508 176.094 0.243 0.000 1.052 166 V CA -0.956 61.472 62.300 0.215 0.000 0.908 166 V CB 2.049 34.008 31.823 0.227 0.000 1.001 166 V HN 0.590 nan 8.190 nan 0.000 0.431 167 L N 5.177 126.543 121.223 0.238 0.000 2.292 167 L HA 0.819 5.158 4.340 -0.002 0.000 0.284 167 L C -0.458 176.526 176.870 0.189 0.000 1.065 167 L CA -0.072 54.889 54.840 0.201 0.000 0.806 167 L CB 1.272 43.436 42.059 0.174 0.000 1.175 167 L HN 0.672 nan 8.230 nan 0.000 0.431 168 V N 6.293 126.229 119.914 0.038 0.000 2.612 168 V HA 0.543 4.661 4.120 -0.002 0.000 0.301 168 V C -0.301 175.579 176.094 -0.357 0.000 1.059 168 V CA -0.695 61.525 62.300 -0.133 0.000 0.886 168 V CB 1.895 33.616 31.823 -0.170 0.000 1.007 168 V HN 0.830 nan 8.190 nan 0.000 0.426 169 R N 2.455 122.858 120.500 -0.160 0.000 2.532 169 R HA 0.846 5.185 4.340 -0.002 0.000 0.295 169 R C -0.137 176.088 176.300 -0.125 0.000 0.968 169 R CA -0.039 55.965 56.100 -0.161 0.000 0.916 169 R CB 2.065 32.340 30.300 -0.043 0.000 1.124 169 R HN 0.959 nan 8.270 nan 0.000 0.463 170 G N 2.713 111.450 108.800 -0.104 0.000 2.547 170 G HA2 0.254 4.213 3.960 -0.002 0.000 0.291 170 G HA3 0.254 4.213 3.960 -0.002 0.000 0.291 170 G C -1.776 173.143 174.900 0.032 0.000 1.471 170 G CA -0.884 44.205 45.100 -0.018 0.000 0.798 170 G HN 0.670 nan 8.290 nan 0.000 0.504 171 I N 0.935 121.555 120.570 0.083 0.000 2.353 171 I HA 0.645 4.814 4.170 -0.002 0.000 0.293 171 I C 0.056 176.261 176.117 0.146 0.000 0.992 171 I CA -0.837 60.520 61.300 0.095 0.000 1.268 171 I CB 1.353 39.391 38.000 0.064 0.000 1.387 171 I HN 0.302 nan 8.210 nan 0.000 0.478 172 V N 7.113 127.105 119.914 0.131 0.000 2.673 172 V HA 0.119 4.238 4.120 -0.002 0.000 0.303 172 V C 0.147 176.328 176.094 0.145 0.000 1.046 172 V CA 0.445 62.830 62.300 0.141 0.000 1.126 172 V CB 0.869 32.769 31.823 0.128 0.000 0.934 172 V HN 0.714 nan 8.190 nan 0.000 0.487 173 K N 3.926 124.425 120.400 0.164 0.000 2.501 173 K HA 0.462 4.780 4.320 -0.002 0.000 0.252 173 K C -0.665 176.007 176.600 0.121 0.000 0.934 173 K CA -0.746 55.648 56.287 0.178 0.000 0.797 173 K CB 1.711 34.445 32.500 0.390 0.000 1.270 173 K HN 0.689 nan 8.250 nan 0.000 0.431 174 K N 1.321 121.777 120.400 0.093 0.000 2.090 174 K HA 0.632 4.951 4.320 -0.002 0.000 0.250 174 K C 0.005 176.649 176.600 0.074 0.000 1.004 174 K CA -0.967 55.361 56.287 0.068 0.000 0.919 174 K CB 0.966 33.497 32.500 0.051 0.000 1.045 174 K HN 0.276 nan 8.250 nan 0.000 0.471 175 V N -2.241 117.706 119.914 0.056 0.000 3.158 175 V HA 0.346 4.465 4.120 -0.002 0.000 0.315 175 V C -0.340 175.779 176.094 0.041 0.000 1.148 175 V CA -0.521 61.813 62.300 0.056 0.000 1.042 175 V CB 1.790 33.643 31.823 0.051 0.000 1.101 175 V HN 1.039 nan 8.190 nan 0.000 0.448 176 D N -0.812 119.611 120.400 0.039 0.000 2.626 176 D HA 0.099 4.738 4.640 -0.002 0.000 0.274 176 D C 0.604 176.917 176.300 0.022 0.000 1.045 176 D CA 0.357 54.375 54.000 0.029 0.000 0.925 176 D CB 0.275 41.092 40.800 0.029 0.000 1.260 176 D HN 0.719 nan 8.370 nan 0.000 0.490 177 E N 1.954 122.168 120.200 0.024 0.000 1.993 177 E HA 0.309 4.658 4.350 -0.002 0.000 0.271 177 E C -2.410 174.195 176.600 0.008 0.000 1.008 177 E CA -2.277 54.131 56.400 0.013 0.000 0.814 177 E CB 0.979 30.686 29.700 0.011 0.000 1.098 177 E HN -0.107 nan 8.360 nan 0.000 0.407 178 P HA -0.121 nan 4.420 nan 0.000 0.263 178 P C -0.743 176.550 177.300 -0.012 0.000 1.168 178 P CA 0.220 63.320 63.100 0.000 0.000 0.759 178 P CB 0.290 31.990 31.700 -0.000 0.000 0.782 179 I N 3.789 124.350 120.570 -0.014 0.000 2.352 179 I HA 0.063 4.231 4.170 -0.002 0.000 0.290 179 I C 1.660 177.756 176.117 -0.034 0.000 1.036 179 I CA -0.187 61.093 61.300 -0.033 0.000 1.336 179 I CB 0.664 38.647 38.000 -0.029 0.000 1.407 179 I HN 0.527 nan 8.210 nan 0.000 0.497 180 K N 3.244 123.616 120.400 -0.047 0.000 2.262 180 K HA -0.022 4.296 4.320 -0.002 0.000 0.200 180 K C 1.451 178.027 176.600 -0.040 0.000 1.049 180 K CA 0.916 57.180 56.287 -0.039 0.000 0.979 180 K CB -0.084 32.391 32.500 -0.041 0.000 0.773 180 K HN 0.527 nan 8.250 nan 0.000 0.474 181 S N 0.759 116.424 115.700 -0.058 0.000 2.447 181 S HA 0.057 4.525 4.470 -0.002 0.000 0.233 181 S C 1.102 175.687 174.600 -0.025 0.000 1.006 181 S CA 0.151 58.316 58.200 -0.057 0.000 0.957 181 S CB -0.267 62.880 63.200 -0.088 0.000 0.773 181 S HN 0.443 nan 8.310 nan 0.000 0.507 182 A N 1.096 123.903 122.820 -0.021 0.000 2.261 182 A HA 0.675 4.993 4.320 -0.002 0.000 0.323 182 A C 1.241 178.831 177.584 0.011 0.000 1.107 182 A CA -0.142 51.892 52.037 -0.006 0.000 0.883 182 A CB 0.498 19.476 19.000 -0.036 0.000 1.251 182 A HN 0.225 nan 8.150 nan 0.000 0.502 183 T N -0.514 114.055 114.554 0.024 0.000 2.939 183 T HA 0.085 4.434 4.350 -0.002 0.000 0.254 183 T C 0.471 175.193 174.700 0.036 0.000 1.041 183 T CA 0.903 63.034 62.100 0.051 0.000 1.142 183 T CB -0.250 68.671 68.868 0.089 0.000 0.874 183 T HN 0.324 nan 8.240 nan 0.000 0.452 184 V N 3.203 123.121 119.914 0.006 0.000 2.339 184 V HA 0.213 4.331 4.120 -0.002 0.000 0.261 184 V C 0.840 176.925 176.094 -0.016 0.000 1.058 184 V CA -0.287 62.012 62.300 -0.002 0.000 0.897 184 V CB 0.663 32.473 31.823 -0.022 0.000 1.052 184 V HN 0.409 nan 8.190 nan 0.000 0.480 185 Q N 2.609 122.410 119.800 0.000 0.000 2.354 185 Q HA -0.034 4.305 4.340 -0.002 0.000 0.203 185 Q C 1.451 177.453 176.000 0.003 0.000 0.933 185 Q CA 0.651 56.453 55.803 -0.002 0.000 0.901 185 Q CB 0.110 28.850 28.738 0.003 0.000 1.007 185 Q HN 0.908 nan 8.270 nan 0.000 0.495 186 N N 0.335 119.040 118.700 0.009 0.000 2.398 186 N HA 0.033 4.771 4.740 -0.002 0.000 0.188 186 N C 0.194 175.717 175.510 0.021 0.000 1.122 186 N CA 0.350 53.410 53.050 0.016 0.000 0.866 186 N CB 0.370 38.868 38.487 0.019 0.000 0.970 186 N HN 0.127 nan 8.380 nan 0.000 0.462 187 L N -0.558 120.672 121.223 0.012 0.000 2.403 187 L HA 0.501 4.839 4.340 -0.002 0.000 0.253 187 L C -1.074 175.793 176.870 -0.005 0.000 1.045 187 L CA -1.020 53.831 54.840 0.018 0.000 0.845 187 L CB 2.334 44.408 42.059 0.025 0.000 1.447 187 L HN 0.156 nan 8.230 nan 0.000 0.411 188 E N 0.066 120.266 120.200 0.000 0.000 2.390 188 E HA 0.513 4.862 4.350 -0.002 0.000 0.280 188 E C -1.658 174.914 176.600 -0.047 0.000 0.992 188 E CA -0.848 55.523 56.400 -0.049 0.000 0.790 188 E CB 2.310 31.968 29.700 -0.070 0.000 1.248 188 E HN 0.196 nan 8.360 nan 0.000 0.447 189 I N 2.232 122.765 120.570 -0.062 0.000 2.307 189 I HA 0.168 4.336 4.170 -0.002 0.000 0.287 189 I C -0.615 175.451 176.117 -0.084 0.000 1.054 189 I CA -0.524 60.788 61.300 0.020 0.000 1.218 189 I CB 0.161 38.288 38.000 0.211 0.000 1.398 189 I HN 0.525 nan 8.210 nan 0.000 0.475 190 H N 6.610 125.692 119.070 0.021 0.000 3.330 190 H HA 0.253 4.807 4.556 -0.002 0.000 0.260 190 H C 0.210 175.530 175.328 -0.013 0.000 1.439 190 H CA 0.020 56.060 56.048 -0.014 0.000 1.540 190 H CB -0.211 29.541 29.762 -0.017 0.000 1.698 190 H HN 0.446 nan 8.280 nan 0.000 0.516 191 I N 2.567 123.155 120.570 0.030 0.000 2.948 191 I HA -0.168 4.000 4.170 -0.002 0.000 0.284 191 I C 1.694 177.823 176.117 0.020 0.000 1.181 191 I CA 0.556 61.869 61.300 0.022 0.000 1.372 191 I CB 0.311 38.325 38.000 0.023 0.000 1.443 191 I HN 0.690 nan 8.210 nan 0.000 0.554 192 T N 3.489 118.050 114.554 0.011 0.000 3.067 192 T HA 0.118 4.467 4.350 -0.002 0.000 0.257 192 T C 0.624 175.317 174.700 -0.012 0.000 1.105 192 T CA 0.384 62.486 62.100 0.005 0.000 1.104 192 T CB 0.284 69.157 68.868 0.008 0.000 0.925 192 T HN 0.539 nan 8.240 nan 0.000 0.498 193 K N -0.034 120.351 120.400 -0.024 0.000 2.557 193 K HA 0.640 4.959 4.320 -0.002 0.000 0.261 193 K C -2.225 174.325 176.600 -0.084 0.000 0.932 193 K CA -0.848 55.395 56.287 -0.073 0.000 0.829 193 K CB 2.495 35.016 32.500 0.035 0.000 1.358 193 K HN 0.291 nan 8.250 nan 0.000 0.430 194 I N 3.417 123.830 120.570 -0.262 0.000 2.637 194 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 194 I C -1.929 174.074 176.117 -0.190 0.000 1.222 194 I CA -0.417 60.851 61.300 -0.054 0.000 1.067 194 I CB 0.774 38.886 38.000 0.188 0.000 1.279 194 I HN 0.614 nan 8.210 nan 0.000 0.441 195 Y N 3.702 124.128 120.300 0.209 0.000 2.621 195 Y HA 0.553 5.101 4.550 -0.002 0.000 0.334 195 Y C 0.474 176.572 175.900 0.329 0.000 1.074 195 Y CA -0.983 57.255 58.100 0.230 0.000 1.149 195 Y CB 1.879 40.389 38.460 0.083 0.000 1.302 195 Y HN 0.308 nan 8.280 nan 0.000 0.501 196 T N 2.150 117.007 114.554 0.505 0.000 2.753 196 T HA 0.376 4.724 4.350 -0.002 0.000 0.297 196 T C 0.981 175.818 174.700 0.228 0.000 0.981 196 T CA -0.137 62.170 62.100 0.346 0.000 0.956 196 T CB -0.039 69.049 68.868 0.366 0.000 0.936 196 T HN 0.552 nan 8.240 nan 0.000 0.463 197 I N 2.012 122.687 120.570 0.174 0.000 2.270 197 I HA 0.091 4.259 4.170 -0.002 0.000 0.239 197 I C 1.252 177.425 176.117 0.094 0.000 1.080 197 I CA 0.472 61.844 61.300 0.119 0.000 1.383 197 I CB 0.200 38.261 38.000 0.102 0.000 1.097 197 I HN 0.404 nan 8.210 nan 0.000 0.420 198 S N 0.474 116.225 115.700 0.086 0.000 2.519 198 S HA 0.325 4.793 4.470 -0.002 0.000 0.309 198 S C -0.721 173.913 174.600 0.056 0.000 1.100 198 S CA -0.544 57.694 58.200 0.064 0.000 1.059 198 S CB 0.943 64.174 63.200 0.052 0.000 1.008 198 S HN 0.142 nan 8.310 nan 0.000 0.478 199 E N 2.933 123.163 120.200 0.049 0.000 2.129 199 E HA 0.407 4.756 4.350 -0.002 0.000 0.268 199 E C -0.109 176.501 176.600 0.017 0.000 0.900 199 E CA -0.521 55.898 56.400 0.031 0.000 0.755 199 E CB 1.021 30.748 29.700 0.045 0.000 1.117 199 E HN 0.708 nan 8.360 nan 0.000 0.410 200 T N 2.045 116.601 114.554 0.003 0.000 2.788 200 T HA 0.460 4.808 4.350 -0.002 0.000 0.280 200 T C -2.110 172.585 174.700 -0.008 0.000 0.984 200 T CA -1.430 60.670 62.100 0.000 0.000 0.972 200 T CB 0.959 69.824 68.868 -0.005 0.000 1.039 200 T HN 0.302 nan 8.240 nan 0.000 0.530 201 P HA 0.443 nan 4.420 nan 0.000 0.283 201 P C 0.360 177.647 177.300 -0.021 0.000 1.271 201 P CA -0.460 62.634 63.100 -0.011 0.000 0.841 201 P CB 1.164 32.861 31.700 -0.005 0.000 1.122 202 E N 0.590 120.777 120.200 -0.022 0.000 2.257 202 E HA -0.188 4.160 4.350 -0.002 0.000 0.229 202 E C 0.659 177.241 176.600 -0.030 0.000 1.089 202 E CA 2.485 58.869 56.400 -0.027 0.000 0.947 202 E CB -0.830 28.858 29.700 -0.020 0.000 0.808 202 E HN 0.704 nan 8.360 nan 0.000 0.471 203 A N -0.626 122.176 122.820 -0.030 0.000 2.517 203 A HA 0.587 4.906 4.320 -0.002 0.000 0.297 203 A C -1.206 176.350 177.584 -0.047 0.000 1.050 203 A CA -0.858 51.156 52.037 -0.038 0.000 0.694 203 A CB 1.053 20.029 19.000 -0.039 0.000 1.277 203 A HN 0.201 nan 8.150 nan 0.000 0.400 204 L N 0.959 122.146 121.223 -0.060 0.000 2.346 204 L HA 0.815 5.154 4.340 -0.002 0.000 0.276 204 L C -2.365 174.416 176.870 -0.149 0.000 1.006 204 L CA -1.953 52.836 54.840 -0.086 0.000 0.817 204 L CB 1.578 43.603 42.059 -0.057 0.000 1.272 204 L HN 0.507 nan 8.230 nan 0.000 0.421 205 P HA -0.082 nan 4.420 nan 0.000 0.272 205 P C 0.427 177.513 177.300 -0.357 0.000 1.210 205 P CA 0.005 62.855 63.100 -0.417 0.000 0.789 205 P CB 0.930 32.076 31.700 -0.923 0.000 0.849 206 I N -1.603 118.802 120.570 -0.275 0.000 6.048 206 I HA -0.294 3.875 4.170 -0.002 0.000 0.126 206 I C -1.446 174.630 176.117 -0.069 0.000 1.335 206 I CA 0.539 61.765 61.300 -0.122 0.000 2.546 206 I CB -0.022 37.948 38.000 -0.050 0.000 2.464 206 I HN 0.088 nan 8.210 nan 0.000 0.300 207 L N 7.873 129.081 121.223 -0.025 0.000 2.362 207 L HA 0.342 4.680 4.340 -0.002 0.000 0.271 207 L C 0.603 177.492 176.870 0.032 0.000 1.002 207 L CA -0.279 54.560 54.840 -0.003 0.000 0.818 207 L CB 1.404 43.455 42.059 -0.012 0.000 1.298 207 L HN 0.667 nan 8.230 nan 0.000 0.420 208 L N 1.168 122.435 121.223 0.073 0.000 2.079 208 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 208 L C 2.130 179.068 176.870 0.113 0.000 1.081 208 L CA 1.557 56.473 54.840 0.127 0.000 0.752 208 L CB -0.318 41.894 42.059 0.254 0.000 0.896 208 L HN 0.663 nan 8.230 nan 0.000 0.433 209 E N -0.218 120.018 120.200 0.059 0.000 2.077 209 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 209 E C 1.847 178.446 176.600 -0.002 0.000 0.989 209 E CA 1.333 57.733 56.400 -0.000 0.000 0.800 209 E CB -0.323 29.342 29.700 -0.058 0.000 0.746 209 E HN 0.540 nan 8.360 nan 0.000 0.452 210 D N 0.866 121.266 120.400 0.000 0.000 2.084 210 D HA -0.128 4.510 4.640 -0.002 0.000 0.194 210 D C 1.887 178.192 176.300 0.009 0.000 0.990 210 D CA 1.561 55.561 54.000 -0.002 0.000 0.826 210 D CB -0.430 40.370 40.800 0.001 0.000 0.971 210 D HN 0.152 nan 8.370 nan 0.000 0.453 211 A N 0.737 123.573 122.820 0.027 0.000 2.024 211 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 211 A C 2.167 179.773 177.584 0.035 0.000 1.164 211 A CA 1.969 54.031 52.037 0.041 0.000 0.643 211 A CB -0.289 18.744 19.000 0.056 0.000 0.806 211 A HN 0.281 nan 8.150 nan 0.000 0.451 212 S N -1.363 114.355 115.700 0.030 0.000 2.540 212 S HA 0.216 4.684 4.470 -0.002 0.000 0.218 212 S C 0.783 175.360 174.600 -0.038 0.000 0.977 212 S CA -0.519 57.689 58.200 0.013 0.000 0.918 212 S CB 0.098 63.331 63.200 0.055 0.000 0.806 212 S HN 0.500 nan 8.310 nan 0.000 0.496 213 R N 2.765 123.242 120.500 -0.039 0.000 2.401 213 R HA 0.249 4.588 4.340 -0.002 0.000 0.299 213 R C 0.656 176.898 176.300 -0.097 0.000 1.064 213 R CA 0.047 56.111 56.100 -0.059 0.000 1.000 213 R CB 0.518 30.792 30.300 -0.042 0.000 0.973 213 R HN 0.310 nan 8.270 nan 0.000 0.438 214 S N 1.572 117.204 115.700 -0.114 0.000 2.589 214 S HA -0.114 4.355 4.470 -0.002 0.000 0.256 214 S C 1.187 175.726 174.600 -0.103 0.000 1.383 214 S CA 0.231 58.344 58.200 -0.146 0.000 0.983 214 S CB 0.903 64.034 63.200 -0.115 0.000 0.908 214 S HN 0.759 nan 8.310 nan 0.000 0.572 215 E N 0.431 120.575 120.200 -0.093 0.000 2.075 215 E HA 0.104 4.453 4.350 -0.002 0.000 0.190 215 E C 2.205 178.781 176.600 -0.040 0.000 0.969 215 E CA 0.720 57.090 56.400 -0.051 0.000 0.815 215 E CB -0.428 29.254 29.700 -0.031 0.000 0.776 215 E HN 0.714 nan 8.360 nan 0.000 0.457 216 A N 1.523 124.317 122.820 -0.042 0.000 1.834 216 A HA -0.276 4.042 4.320 -0.002 0.000 0.216 216 A C 1.942 179.505 177.584 -0.035 0.000 1.203 216 A CA 1.881 53.898 52.037 -0.033 0.000 0.621 216 A CB -0.826 18.154 19.000 -0.033 0.000 0.841 216 A HN 0.290 nan 8.150 nan 0.000 0.446 217 E N -0.639 119.535 120.200 -0.043 0.000 2.055 217 E HA -0.309 4.040 4.350 -0.002 0.000 0.209 217 E C 2.355 178.933 176.600 -0.037 0.000 1.036 217 E CA 1.419 57.794 56.400 -0.041 0.000 0.849 217 E CB -0.448 29.223 29.700 -0.049 0.000 0.767 217 E HN 0.601 nan 8.360 nan 0.000 0.461 218 A N 1.641 124.438 122.820 -0.039 0.000 1.940 218 A HA -0.323 3.995 4.320 -0.002 0.000 0.221 218 A C 2.139 179.708 177.584 -0.025 0.000 1.190 218 A CA 2.182 54.200 52.037 -0.032 0.000 0.647 218 A CB -0.732 18.250 19.000 -0.031 0.000 0.821 218 A HN 0.450 nan 8.150 nan 0.000 0.457 219 E N 0.258 120.444 120.200 -0.023 0.000 2.028 219 E HA -0.108 4.240 4.350 -0.002 0.000 0.191 219 E C 2.189 178.778 176.600 -0.019 0.000 0.988 219 E CA 1.354 57.743 56.400 -0.019 0.000 0.799 219 E CB -0.500 29.190 29.700 -0.016 0.000 0.755 219 E HN 0.460 nan 8.360 nan 0.000 0.447 220 A N 1.840 124.647 122.820 -0.022 0.000 1.851 220 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 220 A C 2.436 180.007 177.584 -0.022 0.000 1.195 220 A CA 2.415 54.440 52.037 -0.021 0.000 0.622 220 A CB -0.968 18.018 19.000 -0.023 0.000 0.831 220 A HN 0.425 nan 8.150 nan 0.000 0.444 221 A N -1.278 121.527 122.820 -0.025 0.000 2.235 221 A HA 0.402 4.720 4.320 -0.002 0.000 0.208 221 A C 1.650 179.220 177.584 -0.024 0.000 1.172 221 A CA 1.116 53.138 52.037 -0.026 0.000 0.786 221 A CB -1.368 17.613 19.000 -0.031 0.000 0.804 221 A HN 2.040 nan 8.150 nan 0.000 0.479 222 G N -0.641 108.146 108.800 -0.021 0.000 2.366 222 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.299 222 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.299 222 G C -0.229 174.659 174.900 -0.019 0.000 1.020 222 G CA 0.480 45.569 45.100 -0.018 0.000 1.026 222 G HN 0.290 nan 8.290 nan 0.000 0.512 223 L N -0.653 120.557 121.223 -0.022 0.000 2.319 223 L HA 0.638 4.977 4.340 -0.002 0.000 0.267 223 L C -1.665 175.194 176.870 -0.019 0.000 1.011 223 L CA -2.376 52.450 54.840 -0.022 0.000 0.818 223 L CB 1.214 43.256 42.059 -0.029 0.000 1.316 223 L HN -0.086 nan 8.230 nan 0.000 0.432 224 P HA 0.207 nan 4.420 nan 0.000 0.271 224 P C -1.049 176.245 177.300 -0.010 0.000 1.233 224 P CA -0.167 62.927 63.100 -0.010 0.000 0.789 224 P CB 0.762 32.457 31.700 -0.010 0.000 0.951 225 V N 1.869 121.782 119.914 -0.001 0.000 2.671 225 V HA 0.094 4.213 4.120 -0.002 0.000 0.292 225 V C -0.650 175.454 176.094 0.018 0.000 1.115 225 V CA -0.725 61.576 62.300 0.002 0.000 0.918 225 V CB 2.009 33.829 31.823 -0.005 0.000 1.036 225 V HN 0.220 nan 8.190 nan 0.000 0.445 226 V N 5.708 125.638 119.914 0.027 0.000 2.673 226 V HA 0.191 4.309 4.120 -0.002 0.000 0.303 226 V C 0.719 176.845 176.094 0.054 0.000 1.046 226 V CA -0.312 62.014 62.300 0.044 0.000 1.126 226 V CB 0.356 32.212 31.823 0.055 0.000 0.934 226 V HN 0.828 nan 8.190 nan 0.000 0.487 227 N N 2.686 121.421 118.700 0.057 0.000 2.520 227 N HA 0.123 4.862 4.740 -0.002 0.000 0.273 227 N C 0.803 176.354 175.510 0.067 0.000 1.155 227 N CA -0.504 52.581 53.050 0.058 0.000 0.967 227 N CB 1.147 39.666 38.487 0.052 0.000 1.092 227 N HN 0.666 nan 8.380 nan 0.000 0.457 228 L N 2.673 123.936 121.223 0.067 0.000 2.064 228 L HA -0.259 4.080 4.340 -0.002 0.000 0.216 228 L C 1.681 178.584 176.870 0.055 0.000 1.077 228 L CA 1.935 56.815 54.840 0.066 0.000 0.766 228 L CB -0.743 41.355 42.059 0.067 0.000 0.890 228 L HN 0.684 nan 8.230 nan 0.000 0.435 229 D N -1.887 118.543 120.400 0.051 0.000 2.117 229 D HA -0.192 4.446 4.640 -0.002 0.000 0.197 229 D C 2.092 178.415 176.300 0.038 0.000 0.987 229 D CA 1.807 55.831 54.000 0.040 0.000 0.829 229 D CB -0.024 40.799 40.800 0.039 0.000 0.961 229 D HN 0.578 nan 8.370 nan 0.000 0.460 230 T N -2.341 112.253 114.554 0.067 0.000 2.942 230 T HA -0.016 4.333 4.350 -0.002 0.000 0.265 230 T C 2.085 176.867 174.700 0.137 0.000 1.062 230 T CA 0.473 62.640 62.100 0.112 0.000 1.139 230 T CB -0.320 68.648 68.868 0.167 0.000 0.883 230 T HN 0.072 nan 8.240 nan 0.000 0.468 231 R N 1.012 121.577 120.500 0.108 0.000 2.094 231 R HA 0.033 4.372 4.340 -0.002 0.000 0.239 231 R C 2.559 178.885 176.300 0.044 0.000 1.137 231 R CA 1.737 57.897 56.100 0.100 0.000 0.943 231 R CB -0.820 29.526 30.300 0.077 0.000 0.850 231 R HN 0.381 nan 8.270 nan 0.000 0.433 232 L N 0.465 121.694 121.223 0.009 0.000 2.127 232 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 232 L C 1.374 178.188 176.870 -0.093 0.000 1.089 232 L CA 1.428 56.248 54.840 -0.033 0.000 0.757 232 L CB -0.617 41.436 42.059 -0.010 0.000 0.899 232 L HN 0.209 nan 8.230 nan 0.000 0.434 233 D N -1.183 119.120 120.400 -0.162 0.000 2.264 233 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 233 D C 0.105 175.987 176.300 -0.697 0.000 0.966 233 D CA 1.093 54.851 54.000 -0.404 0.000 0.864 233 D CB 0.085 40.575 40.800 -0.516 0.000 0.933 233 D HN 0.311 nan 8.370 nan 0.000 0.499 234 Y N -0.770 119.533 120.300 0.006 0.000 2.517 234 Y HA 0.336 4.884 4.550 -0.002 0.000 0.330 234 Y C 1.138 177.019 175.900 -0.031 0.000 0.917 234 Y CA -0.702 57.398 58.100 -0.001 0.000 1.131 234 Y CB 0.326 38.789 38.460 0.005 0.000 1.175 234 Y HN -0.292 nan 8.280 nan 0.000 0.620 235 R N 0.785 121.269 120.500 -0.026 0.000 2.148 235 R HA -0.109 4.229 4.340 -0.002 0.000 0.227 235 R C 1.902 178.108 176.300 -0.156 0.000 1.103 235 R CA 1.741 57.763 56.100 -0.130 0.000 0.983 235 R CB -0.480 29.644 30.300 -0.293 0.000 0.874 235 R HN 0.436 nan 8.270 nan 0.000 0.451 236 V N -1.764 118.105 119.914 -0.075 0.000 2.427 236 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 236 V C 2.015 178.101 176.094 -0.013 0.000 1.051 236 V CA 1.760 64.033 62.300 -0.045 0.000 1.048 236 V CB -0.525 31.320 31.823 0.037 0.000 0.666 236 V HN 0.228 nan 8.190 nan 0.000 0.456 237 I N 0.967 121.559 120.570 0.036 0.000 2.277 237 I HA -0.126 4.042 4.170 -0.002 0.000 0.243 237 I C 2.483 178.616 176.117 0.026 0.000 1.094 237 I CA 2.151 63.472 61.300 0.036 0.000 1.393 237 I CB -0.553 37.480 38.000 0.054 0.000 1.078 237 I HN 0.366 nan 8.210 nan 0.000 0.417 238 D N 0.994 121.417 120.400 0.038 0.000 2.123 238 D HA -0.213 4.426 4.640 -0.002 0.000 0.196 238 D C 2.066 178.379 176.300 0.023 0.000 0.992 238 D CA 1.184 55.207 54.000 0.039 0.000 0.833 238 D CB 0.100 40.930 40.800 0.049 0.000 0.954 238 D HN -0.003 nan 8.370 nan 0.000 0.455 239 L N 0.576 121.782 121.223 -0.029 0.000 2.187 239 L HA -0.056 4.282 4.340 -0.002 0.000 0.213 239 L C 2.274 179.142 176.870 -0.003 0.000 1.100 239 L CA 1.292 56.107 54.840 -0.042 0.000 0.765 239 L CB -0.898 41.052 42.059 -0.181 0.000 0.904 239 L HN 0.039 nan 8.230 nan 0.000 0.437 240 R N -0.371 120.122 120.500 -0.011 0.000 2.170 240 R HA -0.115 4.224 4.340 -0.002 0.000 0.242 240 R C 0.921 177.214 176.300 -0.012 0.000 1.145 240 R CA 0.970 57.061 56.100 -0.015 0.000 0.984 240 R CB -0.550 29.736 30.300 -0.024 0.000 0.869 240 R HN 0.598 nan 8.270 nan 0.000 0.455 241 T N -2.608 111.956 114.554 0.018 0.000 2.906 241 T HA -0.081 4.268 4.350 -0.002 0.000 0.329 241 T C 1.409 176.131 174.700 0.035 0.000 1.091 241 T CA -0.133 61.984 62.100 0.028 0.000 1.127 241 T CB 0.940 69.849 68.868 0.067 0.000 1.035 241 T HN -0.102 nan 8.240 nan 0.000 0.547 242 V N 2.610 122.544 119.914 0.032 0.000 2.913 242 V HA -0.087 4.032 4.120 -0.002 0.000 0.260 242 V C 2.814 178.950 176.094 0.069 0.000 1.098 242 V CA 2.138 64.467 62.300 0.048 0.000 1.121 242 V CB -1.105 30.751 31.823 0.055 0.000 0.714 242 V HN 1.150 nan 8.190 nan 0.000 0.487 243 T N -0.170 114.432 114.554 0.080 0.000 2.814 243 T HA -0.088 4.261 4.350 -0.002 0.000 0.254 243 T C 1.898 176.672 174.700 0.124 0.000 1.037 243 T CA 1.212 63.375 62.100 0.105 0.000 1.143 243 T CB -0.184 68.758 68.868 0.124 0.000 0.866 243 T HN 0.433 nan 8.240 nan 0.000 0.431 244 N N 1.462 120.250 118.700 0.146 0.000 2.069 244 N HA -0.087 4.651 4.740 -0.002 0.000 0.191 244 N C 2.046 177.700 175.510 0.240 0.000 1.031 244 N CA 1.025 54.200 53.050 0.209 0.000 0.852 244 N CB -0.387 38.245 38.487 0.241 0.000 1.018 244 N HN 0.451 nan 8.380 nan 0.000 0.423 245 Q N 0.433 120.335 119.800 0.169 0.000 2.152 245 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 245 Q C 1.845 177.934 176.000 0.150 0.000 0.985 245 Q CA 1.466 57.361 55.803 0.154 0.000 0.863 245 Q CB -0.320 28.477 28.738 0.099 0.000 0.904 245 Q HN 0.429 nan 8.270 nan 0.000 0.422 246 A N 0.152 123.042 122.820 0.117 0.000 2.021 246 A HA -0.006 4.312 4.320 -0.002 0.000 0.216 246 A C 2.069 179.677 177.584 0.041 0.000 1.163 246 A CA 0.249 52.347 52.037 0.102 0.000 0.676 246 A CB -0.276 18.772 19.000 0.080 0.000 0.818 246 A HN 0.223 nan 8.150 nan 0.000 0.453 247 I N -1.422 119.139 120.570 -0.015 0.000 2.094 247 I HA -0.224 3.945 4.170 -0.002 0.000 0.234 247 I C 1.970 177.919 176.117 -0.280 0.000 1.063 247 I CA 1.519 62.687 61.300 -0.221 0.000 1.328 247 I CB -0.515 37.226 38.000 -0.431 0.000 1.058 247 I HN 0.315 nan 8.210 nan 0.000 0.400 248 F N 0.541 120.478 119.950 -0.023 0.000 2.449 248 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 248 F C 2.394 178.189 175.800 -0.008 0.000 1.092 248 F CA 0.978 58.962 58.000 -0.026 0.000 1.446 248 F CB -0.541 38.449 39.000 -0.017 0.000 1.084 248 F HN -0.026 nan 8.300 nan 0.000 0.567 249 R N -0.096 120.493 120.500 0.149 0.000 2.310 249 R HA 0.126 4.465 4.340 -0.002 0.000 0.202 249 R C 1.662 178.004 176.300 0.070 0.000 0.933 249 R CA 0.339 56.538 56.100 0.164 0.000 1.054 249 R CB 0.015 30.439 30.300 0.207 0.000 0.985 249 R HN 0.344 nan 8.270 nan 0.000 0.489 250 I N -0.933 119.571 120.570 -0.109 0.000 3.172 250 I HA -0.110 4.059 4.170 -0.002 0.000 0.278 250 I C 2.302 178.203 176.117 -0.359 0.000 1.174 250 I CA 0.226 61.289 61.300 -0.393 0.000 1.445 250 I CB -0.095 37.710 38.000 -0.325 0.000 1.175 250 I HN 0.182 nan 8.210 nan 0.000 0.447 251 Q N 2.021 121.685 119.800 -0.227 0.000 2.045 251 Q HA -0.259 4.079 4.340 -0.002 0.000 0.206 251 Q C 2.290 178.206 176.000 -0.140 0.000 0.991 251 Q CA 2.598 58.294 55.803 -0.179 0.000 0.851 251 Q CB -0.104 28.585 28.738 -0.082 0.000 0.911 251 Q HN 0.489 nan 8.270 nan 0.000 0.418 252 A N 0.571 123.356 122.820 -0.058 0.000 1.865 252 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 252 A C 2.364 179.919 177.584 -0.049 0.000 1.191 252 A CA 1.785 53.816 52.037 -0.010 0.000 0.623 252 A CB -1.592 17.449 19.000 0.069 0.000 0.826 252 A HN 0.644 nan 8.150 nan 0.000 0.444 253 G N -0.911 107.803 108.800 -0.144 0.000 2.450 253 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.220 253 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.220 253 G C 1.496 176.231 174.900 -0.276 0.000 1.130 253 G CA 1.234 46.220 45.100 -0.189 0.000 0.760 253 G HN 0.331 nan 8.290 nan 0.000 0.557 254 V N 1.115 120.814 119.914 -0.357 0.000 2.283 254 V HA -0.137 3.982 4.120 -0.002 0.000 0.243 254 V C 2.463 178.432 176.094 -0.207 0.000 1.039 254 V CA 1.550 63.659 62.300 -0.319 0.000 1.016 254 V CB -0.386 31.224 31.823 -0.355 0.000 0.650 254 V HN 0.669 nan 8.190 nan 0.000 0.449 255 C N 0.535 119.740 119.300 -0.158 0.000 3.093 255 C HA 0.395 4.853 4.460 -0.002 0.000 0.515 255 C C 0.984 175.971 174.990 -0.006 0.000 1.253 255 C CA -0.216 58.742 59.018 -0.100 0.000 1.476 255 C CB -1.599 26.077 27.740 -0.107 0.000 1.873 255 C HN 0.685 nan 8.230 nan 0.000 0.632 256 E N -0.605 119.601 120.200 0.011 0.000 2.614 256 E HA 0.124 4.472 4.350 -0.002 0.000 0.192 256 E C 0.642 177.297 176.600 0.091 0.000 0.930 256 E CA 0.119 56.555 56.400 0.059 0.000 1.346 256 E CB 0.260 30.010 29.700 0.083 0.000 1.252 256 E HN 0.695 nan 8.360 nan 0.000 0.647 257 L N 0.252 121.526 121.223 0.085 0.000 2.672 257 L HA 0.220 4.559 4.340 -0.002 0.000 0.236 257 L C 1.708 178.724 176.870 0.244 0.000 1.092 257 L CA 0.033 55.008 54.840 0.225 0.000 0.887 257 L CB -0.029 42.069 42.059 0.064 0.000 1.168 257 L HN 0.060 nan 8.230 nan 0.000 0.502 258 F N 1.390 121.255 119.950 -0.141 0.000 2.022 258 F HA -0.154 4.372 4.527 -0.002 0.000 0.293 258 F C 2.584 178.199 175.800 -0.307 0.000 1.142 258 F CA 1.642 59.469 58.000 -0.289 0.000 1.177 258 F CB -0.313 38.464 39.000 -0.372 0.000 0.982 258 F HN -0.133 nan 8.300 nan 0.000 0.473 259 R N 0.181 120.502 120.500 -0.300 0.000 2.103 259 R HA -0.253 4.086 4.340 -0.002 0.000 0.242 259 R C 2.242 178.428 176.300 -0.189 0.000 1.142 259 R CA 1.969 57.835 56.100 -0.390 0.000 0.960 259 R CB -0.926 29.297 30.300 -0.129 0.000 0.858 259 R HN 0.522 nan 8.270 nan 0.000 0.439 260 E N 0.125 120.287 120.200 -0.062 0.000 2.110 260 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 260 E C 1.804 178.280 176.600 -0.207 0.000 0.988 260 E CA 1.050 57.426 56.400 -0.040 0.000 0.804 260 E CB -0.126 29.642 29.700 0.113 0.000 0.745 260 E HN 0.379 nan 8.360 nan 0.000 0.458 261 Y N 0.521 120.567 120.300 -0.424 0.000 2.153 261 Y HA -0.159 4.390 4.550 -0.002 0.000 0.289 261 Y C 1.918 177.540 175.900 -0.462 0.000 1.127 261 Y CA 1.121 58.820 58.100 -0.669 0.000 1.131 261 Y CB -0.369 37.652 38.460 -0.731 0.000 0.995 261 Y HN 0.073 nan 8.280 nan 0.000 0.505 262 L N 0.741 121.625 121.223 -0.565 0.000 2.081 262 L HA -0.198 4.140 4.340 -0.002 0.000 0.212 262 L C 2.619 179.335 176.870 -0.256 0.000 1.080 262 L CA 2.031 56.489 54.840 -0.637 0.000 0.754 262 L CB -1.741 39.812 42.059 -0.843 0.000 0.893 262 L HN 0.402 nan 8.230 nan 0.000 0.433 263 A N -2.230 120.484 122.820 -0.177 0.000 2.121 263 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 263 A C 2.247 179.764 177.584 -0.113 0.000 1.154 263 A CA 1.838 53.845 52.037 -0.050 0.000 0.679 263 A CB -0.699 18.287 19.000 -0.023 0.000 0.795 263 A HN 0.437 nan 8.150 nan 0.000 0.458 264 T N -0.199 114.198 114.554 -0.261 0.000 3.043 264 T HA 0.013 4.362 4.350 -0.002 0.000 0.263 264 T C 1.227 175.799 174.700 -0.214 0.000 1.094 264 T CA 0.895 62.837 62.100 -0.263 0.000 1.127 264 T CB -0.004 68.621 68.868 -0.405 0.000 0.905 264 T HN 0.306 nan 8.240 nan 0.000 0.490 265 K N 0.950 121.237 120.400 -0.188 0.000 2.437 265 K HA 0.258 4.576 4.320 -0.002 0.000 0.205 265 K C 0.018 176.678 176.600 0.099 0.000 1.026 265 K CA -0.163 56.116 56.287 -0.013 0.000 1.153 265 K CB 0.511 33.062 32.500 0.084 0.000 0.863 265 K HN 0.041 nan 8.250 nan 0.000 0.502 266 K N 0.241 120.667 120.400 0.043 0.000 3.150 266 K HA -0.168 4.151 4.320 -0.002 0.000 0.267 266 K C -0.484 176.128 176.600 0.019 0.000 1.028 266 K CA 0.343 56.638 56.287 0.012 0.000 0.753 266 K CB -2.236 30.233 32.500 -0.051 0.000 1.288 266 K HN 0.078 nan 8.250 nan 0.000 0.473 267 F N -0.436 119.488 119.950 -0.043 0.000 2.370 267 F HA 0.433 4.959 4.527 -0.002 0.000 0.319 267 F C 1.341 177.119 175.800 -0.036 0.000 1.129 267 F CA -0.096 57.903 58.000 -0.002 0.000 1.109 267 F CB 1.498 40.545 39.000 0.077 0.000 1.262 267 F HN 0.040 nan 8.300 nan 0.000 0.534 268 T N 2.119 116.700 114.554 0.045 0.000 2.864 268 T HA 0.195 4.544 4.350 -0.002 0.000 0.299 268 T C -0.584 173.938 174.700 -0.296 0.000 1.011 268 T CA -0.786 61.274 62.100 -0.068 0.000 0.975 268 T CB 0.450 69.331 68.868 0.022 0.000 0.962 268 T HN 0.597 nan 8.240 nan 0.000 0.448 269 E N 2.778 122.661 120.200 -0.529 0.000 2.608 269 E HA 0.212 4.561 4.350 -0.002 0.000 0.259 269 E C 0.260 176.727 176.600 -0.222 0.000 0.951 269 E CA 0.410 56.386 56.400 -0.707 0.000 0.945 269 E CB 0.640 30.179 29.700 -0.268 0.000 0.916 269 E HN 0.677 nan 8.360 nan 0.000 0.477 270 V N 2.234 122.051 119.914 -0.162 0.000 3.158 270 V HA 0.539 4.658 4.120 -0.002 0.000 0.311 270 V C -1.140 175.041 176.094 0.145 0.000 1.181 270 V CA -0.848 61.467 62.300 0.025 0.000 1.054 270 V CB 2.049 33.809 31.823 -0.106 0.000 1.085 270 V HN 0.673 nan 8.190 nan 0.000 0.446 271 H N 0.737 119.773 119.070 -0.057 0.000 2.651 271 H HA 0.574 5.129 4.556 -0.002 0.000 0.252 271 H C 0.252 175.568 175.328 -0.020 0.000 1.365 271 H CA 0.248 56.285 56.048 -0.018 0.000 1.539 271 H CB 0.780 30.539 29.762 -0.004 0.000 1.621 271 H HN 1.134 nan 8.280 nan 0.000 0.526 272 T N -0.044 114.544 114.554 0.055 0.000 2.816 272 T HA 0.515 4.864 4.350 -0.002 0.000 0.282 272 T C -2.173 172.556 174.700 0.049 0.000 0.993 272 T CA -1.707 60.413 62.100 0.033 0.000 0.994 272 T CB 1.412 70.286 68.868 0.011 0.000 1.025 272 T HN 0.129 nan 8.240 nan 0.000 0.529 273 P HA 0.496 nan 4.420 nan 0.000 0.280 273 P C 0.189 177.506 177.300 0.028 0.000 1.272 273 P CA -0.842 62.284 63.100 0.044 0.000 0.819 273 P CB 0.771 32.498 31.700 0.045 0.000 1.122 274 K N -0.093 120.315 120.400 0.014 0.000 2.399 274 K HA 0.257 4.576 4.320 -0.002 0.000 0.196 274 K C 0.526 177.080 176.600 -0.078 0.000 1.117 274 K CA 0.298 56.559 56.287 -0.044 0.000 0.965 274 K CB -0.125 32.337 32.500 -0.063 0.000 0.983 274 K HN 0.322 nan 8.250 nan 0.000 0.531 275 L N 3.164 124.375 121.223 -0.019 0.000 2.433 275 L HA 0.086 4.425 4.340 -0.002 0.000 0.284 275 L C -0.483 176.397 176.870 0.017 0.000 1.120 275 L CA -0.447 54.398 54.840 0.007 0.000 0.879 275 L CB 0.097 42.219 42.059 0.104 0.000 1.232 275 L HN -0.146 nan 8.230 nan 0.000 0.454 276 L N 2.320 123.562 121.223 0.030 0.000 2.375 276 L HA 0.433 4.771 4.340 -0.002 0.000 0.268 276 L C 1.292 178.223 176.870 0.102 0.000 1.058 276 L CA 0.359 55.238 54.840 0.065 0.000 0.803 276 L CB 1.446 43.550 42.059 0.076 0.000 1.212 276 L HN 0.452 nan 8.230 nan 0.000 0.451 277 G N 0.650 109.497 108.800 0.078 0.000 2.426 277 G HA2 0.361 4.320 3.960 -0.002 0.000 0.214 277 G HA3 0.361 4.320 3.960 -0.002 0.000 0.214 277 G C 0.136 175.125 174.900 0.149 0.000 1.156 277 G CA 0.877 46.022 45.100 0.076 0.000 0.802 277 G HN 0.755 nan 8.290 nan 0.000 0.534 278 A N 0.094 122.932 122.820 0.030 0.000 2.517 278 A HA 0.704 5.022 4.320 -0.002 0.000 0.297 278 A C -2.784 174.629 177.584 -0.285 0.000 1.050 278 A CA -1.149 50.739 52.037 -0.247 0.000 0.694 278 A CB 1.600 20.512 19.000 -0.146 0.000 1.277 278 A HN 0.041 nan 8.150 nan 0.000 0.400 279 P HA 0.184 nan 4.420 nan 0.000 0.270 279 P C 0.489 177.711 177.300 -0.131 0.000 1.227 279 P CA 0.390 63.310 63.100 -0.299 0.000 0.788 279 P CB 0.951 32.421 31.700 -0.385 0.000 0.926 280 S N 0.314 115.980 115.700 -0.056 0.000 2.666 280 S HA 0.032 4.501 4.470 -0.002 0.000 0.230 280 S C 1.443 176.073 174.600 0.049 0.000 1.146 280 S CA -0.220 58.004 58.200 0.040 0.000 1.162 280 S CB -0.648 62.575 63.200 0.038 0.000 1.085 280 S HN 0.602 nan 8.310 nan 0.000 0.514 281 E N 1.426 121.703 120.200 0.129 0.000 2.393 281 E HA -0.070 4.279 4.350 -0.002 0.000 0.201 281 E C 1.459 178.097 176.600 0.063 0.000 1.025 281 E CA 1.721 58.193 56.400 0.120 0.000 0.856 281 E CB -1.176 28.677 29.700 0.255 0.000 0.771 281 E HN 1.284 nan 8.360 nan 0.000 0.526 282 G N 0.048 108.867 108.800 0.032 0.000 2.336 282 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.233 282 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.233 282 G C 0.656 175.568 174.900 0.020 0.000 1.053 282 G CA 0.391 45.499 45.100 0.012 0.000 0.625 282 G HN 0.783 nan 8.290 nan 0.000 0.511 283 G N -0.514 108.311 108.800 0.042 0.000 2.346 283 G HA2 0.542 4.501 3.960 -0.002 0.000 0.275 283 G HA3 0.542 4.501 3.960 -0.002 0.000 0.275 283 G C 0.869 175.789 174.900 0.033 0.000 1.190 283 G CA 1.265 46.390 45.100 0.042 0.000 1.015 283 G HN 1.441 nan 8.290 nan 0.000 0.441 284 S N 0.474 116.192 115.700 0.029 0.000 2.012 284 S HA -0.186 4.282 4.470 -0.002 0.000 0.252 284 S C 1.031 175.632 174.600 0.003 0.000 1.285 284 S CA 0.486 58.708 58.200 0.036 0.000 1.201 284 S CB -1.651 61.580 63.200 0.052 0.000 1.497 284 S HN 1.794 nan 8.310 nan 0.000 0.616 285 S N -1.027 114.661 115.700 -0.021 0.000 3.573 285 S HA -0.035 4.433 4.470 -0.002 0.000 0.659 285 S C -0.352 174.187 174.600 -0.102 0.000 2.275 285 S CA 0.588 58.747 58.200 -0.068 0.000 2.423 285 S CB -0.272 62.864 63.200 -0.107 0.000 0.325 285 S HN 1.831 nan 8.310 nan 0.000 1.663 286 V N 1.039 120.860 119.914 -0.155 0.000 3.147 286 V HA 0.689 4.808 4.120 -0.002 0.000 0.299 286 V C -1.532 174.446 176.094 -0.194 0.000 1.302 286 V CA -0.976 61.252 62.300 -0.121 0.000 1.015 286 V CB 1.619 33.485 31.823 0.072 0.000 1.086 286 V HN 0.699 nan 8.190 nan 0.000 0.437 287 F N 2.943 122.940 119.950 0.078 0.000 2.389 287 F HA 0.517 5.043 4.527 -0.002 0.000 0.337 287 F C 0.770 176.543 175.800 -0.045 0.000 1.112 287 F CA 0.012 58.030 58.000 0.031 0.000 1.192 287 F CB 0.928 39.937 39.000 0.015 0.000 1.185 287 F HN 0.538 nan 8.300 nan 0.000 0.552 288 E N 2.535 122.781 120.200 0.076 0.000 2.183 288 E HA 0.331 4.679 4.350 -0.002 0.000 0.250 288 E C -1.458 175.043 176.600 -0.164 0.000 0.901 288 E CA -0.451 55.834 56.400 -0.191 0.000 0.741 288 E CB 1.019 30.652 29.700 -0.111 0.000 1.182 288 E HN 0.417 nan 8.360 nan 0.000 0.425 289 V N 4.036 123.821 119.914 -0.216 0.000 2.521 289 V HA 0.041 4.159 4.120 -0.002 0.000 0.286 289 V C 1.019 177.042 176.094 -0.119 0.000 1.034 289 V CA -0.164 62.061 62.300 -0.125 0.000 1.045 289 V CB 0.720 32.495 31.823 -0.081 0.000 0.974 289 V HN 0.728 nan 8.190 nan 0.000 0.480 290 T N 2.912 117.420 114.554 -0.077 0.000 2.918 290 T HA 0.328 4.677 4.350 -0.002 0.000 0.302 290 T C -0.776 173.924 174.700 -0.001 0.000 1.045 290 T CA -0.125 61.950 62.100 -0.042 0.000 1.114 290 T CB 0.450 69.293 68.868 -0.041 0.000 0.965 290 T HN 0.617 nan 8.240 nan 0.000 0.540 291 Y N 4.525 124.754 120.300 -0.118 0.000 2.475 291 Y HA 0.435 4.984 4.550 -0.002 0.000 0.343 291 Y C -0.094 175.807 175.900 0.002 0.000 1.068 291 Y CA -1.844 56.178 58.100 -0.131 0.000 1.307 291 Y CB -0.406 38.040 38.460 -0.023 0.000 1.097 291 Y HN 0.867 nan 8.280 nan 0.000 0.530 292 F N 1.077 121.064 119.950 0.062 0.000 2.537 292 F HA -0.432 4.094 4.527 -0.002 0.000 0.738 292 F C 1.233 177.072 175.800 0.065 0.000 0.485 292 F CA 1.813 59.843 58.000 0.050 0.000 0.741 292 F CB -0.920 38.145 39.000 0.107 0.000 1.603 292 F HN 0.363 nan 8.300 nan 0.000 0.275 293 K N 0.190 120.769 120.400 0.298 0.000 2.582 293 K HA 0.474 4.792 4.320 -0.002 0.000 0.204 293 K C 0.573 177.260 176.600 0.146 0.000 1.221 293 K CA 0.874 57.262 56.287 0.167 0.000 1.048 293 K CB 1.105 33.689 32.500 0.140 0.000 1.011 293 K HN 0.517 nan 8.250 nan 0.000 0.597 294 G N 0.597 109.512 108.800 0.192 0.000 3.008 294 G HA2 0.550 4.508 3.960 -0.002 0.000 0.181 294 G HA3 0.550 4.508 3.960 -0.002 0.000 0.181 294 G C -0.817 174.148 174.900 0.108 0.000 1.309 294 G CA -0.179 45.003 45.100 0.136 0.000 1.009 294 G HN -0.150 nan 8.290 nan 0.000 0.584 295 K N -0.850 119.587 120.400 0.061 0.000 2.502 295 K HA 0.762 5.080 4.320 -0.002 0.000 0.257 295 K C -0.639 175.884 176.600 -0.129 0.000 0.938 295 K CA -0.512 55.748 56.287 -0.044 0.000 0.819 295 K CB 2.017 34.506 32.500 -0.019 0.000 1.333 295 K HN 0.785 nan 8.250 nan 0.000 0.434 296 A N 1.306 123.918 122.820 -0.347 0.000 2.483 296 A HA 0.884 5.203 4.320 -0.002 0.000 0.286 296 A C -1.822 175.345 177.584 -0.696 0.000 1.207 296 A CA -0.606 51.260 52.037 -0.286 0.000 0.764 296 A CB 1.156 20.032 19.000 -0.207 0.000 1.341 296 A HN 0.538 nan 8.150 nan 0.000 0.428 297 Y N -0.208 120.074 120.300 -0.031 0.000 2.361 297 Y HA 0.441 4.989 4.550 -0.002 0.000 0.328 297 Y C -0.160 175.700 175.900 -0.066 0.000 1.044 297 Y CA -0.612 57.474 58.100 -0.024 0.000 1.085 297 Y CB 1.439 39.886 38.460 -0.023 0.000 1.194 297 Y HN 0.572 nan 8.280 nan 0.000 0.438 298 L N 3.248 124.445 121.223 -0.043 0.000 2.525 298 L HA 0.187 4.526 4.340 -0.002 0.000 0.278 298 L C 0.794 177.587 176.870 -0.129 0.000 1.218 298 L CA -0.292 54.397 54.840 -0.253 0.000 0.878 298 L CB 0.405 42.108 42.059 -0.594 0.000 1.127 298 L HN 0.829 nan 8.230 nan 0.000 0.492 299 A N 3.105 125.822 122.820 -0.171 0.000 2.545 299 A HA 0.116 4.435 4.320 -0.002 0.000 0.297 299 A C 0.944 178.546 177.584 0.030 0.000 1.340 299 A CA -0.417 51.590 52.037 -0.050 0.000 1.016 299 A CB 0.130 19.107 19.000 -0.038 0.000 1.122 299 A HN 0.798 nan 8.150 nan 0.000 0.537 300 Q N 0.810 120.641 119.800 0.052 0.000 2.576 300 Q HA 0.007 4.346 4.340 -0.002 0.000 0.218 300 Q C 0.452 176.493 176.000 0.067 0.000 0.983 300 Q CA 1.514 57.385 55.803 0.114 0.000 0.920 300 Q CB -0.124 28.666 28.738 0.087 0.000 0.973 300 Q HN 0.822 nan 8.270 nan 0.000 0.528 301 S N -1.347 114.351 115.700 -0.004 0.000 2.675 301 S HA 0.271 4.740 4.470 -0.002 0.000 0.297 301 S C -2.923 171.640 174.600 -0.062 0.000 1.035 301 S CA -1.042 57.141 58.200 -0.028 0.000 0.852 301 S CB 0.949 64.127 63.200 -0.037 0.000 1.051 301 S HN -0.027 nan 8.310 nan 0.000 0.451 302 P HA 0.211 nan 4.420 nan 0.000 0.227 302 P C 0.439 177.741 177.300 0.004 0.000 1.801 302 P CA -0.101 62.995 63.100 -0.007 0.000 0.971 302 P CB 0.700 32.410 31.700 0.016 0.000 1.653 303 Q N 0.307 120.072 119.800 -0.059 0.000 2.020 303 Q HA -0.129 4.210 4.340 -0.002 0.000 0.198 303 Q C 1.446 177.512 176.000 0.109 0.000 0.974 303 Q CA 1.778 57.555 55.803 -0.042 0.000 0.829 303 Q CB -0.871 27.759 28.738 -0.181 0.000 0.894 303 Q HN 0.011 nan 8.270 nan 0.000 0.433 304 F N 1.231 121.115 119.950 -0.110 0.000 2.026 304 F HA -0.143 4.383 4.527 -0.002 0.000 0.296 304 F C 2.021 177.881 175.800 0.099 0.000 1.133 304 F CA 1.595 59.580 58.000 -0.025 0.000 1.188 304 F CB -1.443 37.485 39.000 -0.121 0.000 0.968 304 F HN 0.296 nan 8.300 nan 0.000 0.476 305 N N 0.354 119.206 118.700 0.253 0.000 2.094 305 N HA -0.235 4.504 4.740 -0.002 0.000 0.191 305 N C 1.758 177.304 175.510 0.060 0.000 1.023 305 N CA 1.552 54.674 53.050 0.120 0.000 0.857 305 N CB -0.301 38.224 38.487 0.064 0.000 1.013 305 N HN 0.368 nan 8.380 nan 0.000 0.426 306 K N 0.968 121.416 120.400 0.079 0.000 2.442 306 K HA -0.133 4.185 4.320 -0.002 0.000 0.198 306 K C 1.505 178.145 176.600 0.067 0.000 1.042 306 K CA 1.172 57.491 56.287 0.054 0.000 0.958 306 K CB 0.083 32.638 32.500 0.091 0.000 0.766 306 K HN 0.363 nan 8.250 nan 0.000 0.474 307 Q N 0.354 120.232 119.800 0.129 0.000 2.134 307 Q HA -0.036 4.303 4.340 -0.002 0.000 0.195 307 Q C 2.244 178.187 176.000 -0.095 0.000 0.958 307 Q CA 0.725 56.603 55.803 0.125 0.000 0.840 307 Q CB 0.207 29.189 28.738 0.407 0.000 0.918 307 Q HN 0.349 nan 8.270 nan 0.000 0.467 308 Q N 0.679 120.435 119.800 -0.074 0.000 2.062 308 Q HA -0.207 4.132 4.340 -0.002 0.000 0.209 308 Q C 2.209 178.107 176.000 -0.170 0.000 0.996 308 Q CA 1.357 57.051 55.803 -0.181 0.000 0.859 308 Q CB -0.491 28.195 28.738 -0.087 0.000 0.920 308 Q HN 0.423 nan 8.270 nan 0.000 0.415 309 L N 0.327 121.456 121.223 -0.156 0.000 2.263 309 L HA -0.194 4.145 4.340 -0.002 0.000 0.216 309 L C 2.301 179.111 176.870 -0.101 0.000 1.111 309 L CA 0.494 55.202 54.840 -0.220 0.000 0.773 309 L CB -0.487 41.331 42.059 -0.401 0.000 0.906 309 L HN 0.218 nan 8.230 nan 0.000 0.439 310 I N -0.931 119.550 120.570 -0.148 0.000 2.353 310 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 310 I C 2.526 178.533 176.117 -0.185 0.000 1.119 310 I CA 1.084 62.274 61.300 -0.182 0.000 1.417 310 I CB -0.641 37.121 38.000 -0.397 0.000 1.078 310 I HN 0.058 nan 8.210 nan 0.000 0.421 311 V N 1.453 121.223 119.914 -0.240 0.000 2.295 311 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 311 V C 2.141 178.183 176.094 -0.087 0.000 1.049 311 V CA 1.649 63.816 62.300 -0.221 0.000 1.024 311 V CB -0.853 30.756 31.823 -0.356 0.000 0.648 311 V HN 0.466 nan 8.190 nan 0.000 0.447 312 A N -0.577 122.228 122.820 -0.026 0.000 2.305 312 A HA 0.077 4.396 4.320 -0.002 0.000 0.236 312 A C 0.758 178.446 177.584 0.173 0.000 1.392 312 A CA 0.540 52.629 52.037 0.085 0.000 1.205 312 A CB -1.030 18.047 19.000 0.128 0.000 0.881 312 A HN 0.642 nan 8.150 nan 0.000 0.558 313 D N -2.643 117.794 120.400 0.062 0.000 2.955 313 D HA -0.229 4.409 4.640 -0.002 0.000 0.226 313 D C 0.286 176.580 176.300 -0.009 0.000 1.178 313 D CA 1.287 55.289 54.000 0.003 0.000 0.808 313 D CB -1.771 38.992 40.800 -0.063 0.000 1.099 313 D HN 0.566 nan 8.370 nan 0.000 0.421 314 F N -0.182 119.705 119.950 -0.105 0.000 2.367 314 F HA 0.035 4.561 4.527 -0.002 0.000 0.298 314 F C 2.065 177.783 175.800 -0.137 0.000 1.094 314 F CA 1.242 59.176 58.000 -0.109 0.000 1.409 314 F CB 0.102 39.044 39.000 -0.096 0.000 1.064 314 F HN -0.095 nan 8.300 nan 0.000 0.528 315 E N -0.582 119.636 120.200 0.030 0.000 4.908 315 E HA -0.279 4.070 4.350 -0.002 0.000 0.164 315 E C -0.189 176.322 176.600 -0.147 0.000 1.196 315 E CA 1.634 57.992 56.400 -0.070 0.000 2.347 315 E CB -0.442 29.192 29.700 -0.109 0.000 1.786 315 E HN 0.213 nan 8.360 nan 0.000 0.456 316 R N -0.252 120.112 120.500 -0.226 0.000 2.510 316 R HA 0.588 4.926 4.340 -0.002 0.000 0.294 316 R C -0.833 175.340 176.300 -0.211 0.000 1.056 316 R CA -0.413 55.354 56.100 -0.555 0.000 0.918 316 R CB 1.825 31.365 30.300 -1.268 0.000 1.187 316 R HN 0.012 nan 8.270 nan 0.000 0.437 317 V N 2.895 122.847 119.914 0.064 0.000 3.181 317 V HA 0.687 4.805 4.120 -0.002 0.000 0.314 317 V C -1.374 174.965 176.094 0.408 0.000 1.173 317 V CA -0.706 61.685 62.300 0.152 0.000 1.052 317 V CB 2.323 34.173 31.823 0.046 0.000 1.123 317 V HN 0.772 nan 8.190 nan 0.000 0.454 318 Y N -0.378 120.032 120.300 0.184 0.000 2.598 318 Y HA 0.746 5.295 4.550 -0.002 0.000 0.333 318 Y C -1.325 174.627 175.900 0.087 0.000 1.196 318 Y CA -1.354 56.815 58.100 0.114 0.000 1.145 318 Y CB 0.758 39.156 38.460 -0.104 0.000 1.349 318 Y HN 0.714 nan 8.280 nan 0.000 0.469 319 E N 3.557 124.036 120.200 0.465 0.000 2.390 319 E HA 0.786 5.135 4.350 -0.002 0.000 0.277 319 E C -2.022 174.742 176.600 0.273 0.000 0.939 319 E CA -1.014 55.538 56.400 0.254 0.000 0.769 319 E CB 2.474 32.212 29.700 0.064 0.000 1.251 319 E HN 0.761 nan 8.360 nan 0.000 0.450 320 I N 2.463 123.114 120.570 0.133 0.000 2.478 320 I HA 0.688 4.857 4.170 -0.002 0.000 0.287 320 I C -0.041 176.060 176.117 -0.027 0.000 1.042 320 I CA -0.418 60.921 61.300 0.065 0.000 1.067 320 I CB 1.964 40.021 38.000 0.096 0.000 1.233 320 I HN 0.682 nan 8.210 nan 0.000 0.431 321 G N 6.420 115.189 108.800 -0.051 0.000 2.349 321 G HA2 0.351 4.310 3.960 -0.002 0.000 0.294 321 G HA3 0.351 4.310 3.960 -0.002 0.000 0.294 321 G C -3.331 171.500 174.900 -0.114 0.000 1.380 321 G CA -0.697 44.363 45.100 -0.065 0.000 0.811 321 G HN 0.250 nan 8.290 nan 0.000 0.519 322 P HA 0.376 nan 4.420 nan 0.000 0.271 322 P C -0.438 176.757 177.300 -0.176 0.000 1.226 322 P CA 0.001 62.958 63.100 -0.239 0.000 0.765 322 P CB 1.482 33.050 31.700 -0.219 0.000 0.835 323 V N 5.394 125.003 119.914 -0.508 0.000 2.409 323 V HA 0.332 4.450 4.120 -0.002 0.000 0.291 323 V C 0.103 176.031 176.094 -0.277 0.000 1.020 323 V CA -0.389 61.683 62.300 -0.380 0.000 0.848 323 V CB 0.484 31.787 31.823 -0.868 0.000 0.990 323 V HN 0.316 nan 8.190 nan 0.000 0.430 324 F N 4.121 124.020 119.950 -0.085 0.000 2.408 324 F HA 0.828 5.354 4.527 -0.002 0.000 0.325 324 F C 0.549 176.536 175.800 0.313 0.000 1.082 324 F CA -1.191 56.901 58.000 0.154 0.000 1.032 324 F CB 1.156 40.286 39.000 0.216 0.000 1.259 324 F HN 0.232 nan 8.300 nan 0.000 0.503 325 R N 0.612 121.528 120.500 0.693 0.000 2.508 325 R HA 0.487 4.826 4.340 -0.002 0.000 0.283 325 R C -0.654 175.840 176.300 0.323 0.000 1.120 325 R CA -0.695 55.656 56.100 0.419 0.000 0.958 325 R CB 1.401 31.942 30.300 0.400 0.000 1.215 325 R HN 0.714 nan 8.270 nan 0.000 0.427 326 A N 1.895 124.597 122.820 -0.197 0.000 2.460 326 A HA 0.141 4.460 4.320 -0.002 0.000 0.258 326 A C 0.366 177.847 177.584 -0.171 0.000 1.300 326 A CA -0.091 51.593 52.037 -0.588 0.000 0.913 326 A CB 0.162 18.229 19.000 -1.555 0.000 1.031 326 A HN 0.457 nan 8.150 nan 0.000 0.512 327 E N 0.760 120.951 120.200 -0.015 0.000 2.418 327 E HA -0.028 4.321 4.350 -0.002 0.000 0.261 327 E C -0.392 176.239 176.600 0.052 0.000 1.070 327 E CA -0.149 56.264 56.400 0.022 0.000 0.931 327 E CB 0.472 30.211 29.700 0.064 0.000 0.954 327 E HN 0.283 nan 8.360 nan 0.000 0.439 328 N N 1.475 120.195 118.700 0.034 0.000 3.250 328 N HA 0.013 4.752 4.740 -0.002 0.000 0.307 328 N C -1.124 174.400 175.510 0.024 0.000 1.355 328 N CA 0.036 53.112 53.050 0.044 0.000 1.192 328 N CB 0.033 38.540 38.487 0.033 0.000 1.478 328 N HN 0.127 nan 8.380 nan 0.000 0.543 329 S N 0.696 116.408 115.700 0.020 0.000 2.586 329 S HA 0.362 4.831 4.470 -0.002 0.000 0.274 329 S C -0.088 174.509 174.600 -0.005 0.000 1.281 329 S CA -0.544 57.619 58.200 -0.061 0.000 1.035 329 S CB 0.872 63.956 63.200 -0.192 0.000 0.962 329 S HN 0.338 nan 8.310 nan 0.000 0.512 330 N N 2.084 120.769 118.700 -0.024 0.000 2.540 330 N HA 0.434 5.173 4.740 -0.002 0.000 0.275 330 N C -1.394 174.135 175.510 0.032 0.000 1.053 330 N CA -0.245 52.822 53.050 0.029 0.000 0.876 330 N CB 2.061 40.568 38.487 0.033 0.000 1.284 330 N HN 0.478 nan 8.380 nan 0.000 0.518 331 T N -0.889 113.711 114.554 0.077 0.000 2.830 331 T HA 0.091 4.439 4.350 -0.002 0.000 0.322 331 T C 0.741 175.534 174.700 0.156 0.000 1.501 331 T CA -0.675 61.502 62.100 0.128 0.000 1.036 331 T CB 1.022 69.944 68.868 0.089 0.000 1.379 331 T HN 0.648 nan 8.240 nan 0.000 0.493 332 H N 0.318 119.460 119.070 0.119 0.000 2.567 332 H HA 0.163 4.718 4.556 -0.002 0.000 0.276 332 H C 1.162 176.571 175.328 0.135 0.000 1.016 332 H CA 0.740 56.854 56.048 0.110 0.000 1.186 332 H CB 0.041 29.867 29.762 0.105 0.000 1.351 332 H HN 0.460 nan 8.280 nan 0.000 0.605 333 R N -0.504 119.826 120.500 -0.283 0.000 2.582 333 R HA 0.276 4.615 4.340 -0.002 0.000 0.453 333 R C -1.017 175.166 176.300 -0.195 0.000 0.969 333 R CA -0.511 55.445 56.100 -0.240 0.000 1.113 333 R CB -0.061 30.056 30.300 -0.306 0.000 1.507 333 R HN 0.326 nan 8.270 nan 0.000 0.587 334 H N 0.553 119.550 119.070 -0.122 0.000 2.894 334 H HA 0.493 5.048 4.556 -0.002 0.000 0.367 334 H C -1.164 174.133 175.328 -0.051 0.000 1.144 334 H CA -0.797 55.191 56.048 -0.099 0.000 1.180 334 H CB 2.461 32.198 29.762 -0.042 0.000 1.758 334 H HN 0.017 nan 8.280 nan 0.000 0.541 335 M N 0.458 120.076 119.600 0.030 0.000 2.575 335 M HA 0.150 4.629 4.480 -0.002 0.000 0.284 335 M C 0.895 177.303 176.300 0.180 0.000 1.253 335 M CA -0.542 54.813 55.300 0.091 0.000 0.861 335 M CB 2.889 35.527 32.600 0.064 0.000 1.733 335 M HN 0.520 nan 8.290 nan 0.000 0.462 336 T N 0.161 114.834 114.554 0.198 0.000 2.737 336 T HA -0.046 4.303 4.350 -0.002 0.000 0.265 336 T C 0.164 175.019 174.700 0.257 0.000 1.038 336 T CA 1.342 63.608 62.100 0.277 0.000 1.144 336 T CB 0.065 69.050 68.868 0.195 0.000 0.866 336 T HN 0.592 nan 8.240 nan 0.000 0.434 337 E N -0.365 119.889 120.200 0.090 0.000 2.277 337 E HA 0.553 4.901 4.350 -0.002 0.000 0.266 337 E C -1.321 175.329 176.600 0.082 0.000 0.901 337 E CA -0.938 55.364 56.400 -0.165 0.000 0.782 337 E CB 1.302 30.722 29.700 -0.466 0.000 1.228 337 E HN 0.262 nan 8.360 nan 0.000 0.424 338 F N -1.079 118.741 119.950 -0.218 0.000 2.842 338 F HA 0.357 4.883 4.527 -0.002 0.000 0.319 338 F C -1.255 174.472 175.800 -0.121 0.000 1.159 338 F CA -1.015 56.906 58.000 -0.131 0.000 0.902 338 F CB 0.954 39.902 39.000 -0.087 0.000 1.311 338 F HN 0.224 nan 8.300 nan 0.000 0.453 339 T N 0.029 114.570 114.554 -0.023 0.000 2.743 339 T HA 0.716 5.065 4.350 -0.002 0.000 0.292 339 T C -0.030 174.639 174.700 -0.051 0.000 0.972 339 T CA -0.012 62.008 62.100 -0.133 0.000 0.967 339 T CB 0.640 69.464 68.868 -0.073 0.000 0.926 339 T HN 1.287 nan 8.240 nan 0.000 0.459 340 G N 3.041 111.737 108.800 -0.173 0.000 2.377 340 G HA2 0.587 4.545 3.960 -0.002 0.000 0.299 340 G HA3 0.587 4.545 3.960 -0.002 0.000 0.299 340 G C -0.374 174.486 174.900 -0.067 0.000 1.150 340 G CA -1.048 44.027 45.100 -0.042 0.000 0.847 340 G HN 0.873 nan 8.290 nan 0.000 0.501 341 L N 2.462 123.614 121.223 -0.118 0.000 2.435 341 L HA 0.257 4.596 4.340 -0.002 0.000 0.253 341 L C -0.735 176.120 176.870 -0.026 0.000 1.087 341 L CA -0.733 53.975 54.840 -0.221 0.000 0.950 341 L CB 0.685 42.219 42.059 -0.874 0.000 1.304 341 L HN 0.415 nan 8.230 nan 0.000 0.453 342 D N 3.783 124.275 120.400 0.154 0.000 2.313 342 D HA 0.543 5.181 4.640 -0.002 0.000 0.247 342 D C 0.000 176.509 176.300 0.347 0.000 1.094 342 D CA 0.056 54.181 54.000 0.209 0.000 0.925 342 D CB 1.273 42.165 40.800 0.153 0.000 1.188 342 D HN 0.342 nan 8.370 nan 0.000 0.430 343 M N -0.358 119.420 119.600 0.296 0.000 2.265 343 M HA 0.491 4.970 4.480 -0.002 0.000 0.262 343 M C -1.629 174.864 176.300 0.320 0.000 1.026 343 M CA -0.785 54.705 55.300 0.317 0.000 0.987 343 M CB 1.966 34.696 32.600 0.217 0.000 1.937 343 M HN 0.037 nan 8.290 nan 0.000 0.481 344 E N 3.463 123.871 120.200 0.347 0.000 2.158 344 E HA 0.759 5.108 4.350 -0.002 0.000 0.271 344 E C -1.206 175.600 176.600 0.343 0.000 0.911 344 E CA -0.253 56.344 56.400 0.329 0.000 0.767 344 E CB 1.534 31.393 29.700 0.265 0.000 1.120 344 E HN 0.907 nan 8.360 nan 0.000 0.405 345 M N 1.697 121.512 119.600 0.359 0.000 2.623 345 M HA 0.825 5.304 4.480 -0.002 0.000 0.251 345 M C -1.008 175.455 176.300 0.270 0.000 1.009 345 M CA -1.095 54.366 55.300 0.269 0.000 1.155 345 M CB 1.560 34.373 32.600 0.356 0.000 1.428 345 M HN 0.591 nan 8.290 nan 0.000 0.640 346 A N 1.162 124.128 122.820 0.244 0.000 2.518 346 A HA 0.559 4.877 4.320 -0.002 0.000 0.295 346 A C -1.355 176.339 177.584 0.183 0.000 1.052 346 A CA -0.709 51.440 52.037 0.188 0.000 0.824 346 A CB 0.421 19.434 19.000 0.021 0.000 1.325 346 A HN 0.653 nan 8.150 nan 0.000 0.394 347 F N 0.519 120.538 119.950 0.116 0.000 2.572 347 F HA 0.898 5.424 4.527 -0.002 0.000 0.342 347 F C 0.832 176.683 175.800 0.085 0.000 1.064 347 F CA -1.006 57.058 58.000 0.107 0.000 1.008 347 F CB 0.534 39.629 39.000 0.157 0.000 1.303 347 F HN 0.386 nan 8.300 nan 0.000 0.492 348 E N 0.511 120.829 120.200 0.196 0.000 2.021 348 E HA -0.062 4.286 4.350 -0.002 0.000 0.191 348 E C 1.571 178.254 176.600 0.138 0.000 0.971 348 E CA 1.851 58.306 56.400 0.092 0.000 0.825 348 E CB -0.367 29.406 29.700 0.121 0.000 0.788 348 E HN 0.902 nan 8.360 nan 0.000 0.460 349 E N -0.819 119.591 120.200 0.351 0.000 2.306 349 E HA 0.091 4.440 4.350 -0.002 0.000 0.201 349 E C 0.616 177.571 176.600 0.590 0.000 0.874 349 E CA 0.043 56.660 56.400 0.362 0.000 0.972 349 E CB 0.368 30.208 29.700 0.233 0.000 0.957 349 E HN 0.183 nan 8.360 nan 0.000 0.492 350 H N -0.107 119.254 119.070 0.484 0.000 2.589 350 H HA 0.101 4.656 4.556 -0.002 0.000 0.351 350 H C 0.142 175.335 175.328 -0.224 0.000 1.074 350 H CA -1.066 55.139 56.048 0.261 0.000 1.203 350 H CB 1.052 30.912 29.762 0.164 0.000 1.558 350 H HN 0.142 nan 8.280 nan 0.000 0.522 351 Y N 2.866 122.862 120.300 -0.507 0.000 2.446 351 Y HA -0.212 4.336 4.550 -0.002 0.000 0.287 351 Y C 1.104 176.824 175.900 -0.300 0.000 1.159 351 Y CA 1.253 58.792 58.100 -0.936 0.000 1.297 351 Y CB -1.028 37.232 38.460 -0.333 0.000 0.974 351 Y HN 0.666 nan 8.280 nan 0.000 0.557 352 H N 0.787 119.446 119.070 -0.685 0.000 2.545 352 H HA -0.016 4.539 4.556 -0.002 0.000 0.282 352 H C 1.666 176.728 175.328 -0.444 0.000 1.020 352 H CA 1.147 56.711 56.048 -0.808 0.000 1.243 352 H CB -0.069 29.165 29.762 -0.881 0.000 1.377 352 H HN 0.651 nan 8.280 nan 0.000 0.581 353 E N -0.587 119.501 120.200 -0.186 0.000 2.046 353 E HA -0.084 4.264 4.350 -0.002 0.000 0.190 353 E C 2.110 178.683 176.600 -0.044 0.000 0.982 353 E CA 1.057 57.431 56.400 -0.044 0.000 0.800 353 E CB 0.107 29.866 29.700 0.099 0.000 0.756 353 E HN 0.173 nan 8.360 nan 0.000 0.449 354 V N 1.320 121.178 119.914 -0.093 0.000 2.759 354 V HA -0.200 3.919 4.120 -0.002 0.000 0.256 354 V C 2.096 178.121 176.094 -0.115 0.000 1.080 354 V CA 1.014 63.316 62.300 0.003 0.000 1.101 354 V CB -0.239 31.631 31.823 0.078 0.000 0.698 354 V HN 0.179 nan 8.190 nan 0.000 0.477 355 L N 0.160 121.188 121.223 -0.325 0.000 2.022 355 L HA -0.081 4.258 4.340 -0.002 0.000 0.204 355 L C 2.178 178.908 176.870 -0.233 0.000 1.076 355 L CA 1.955 56.526 54.840 -0.449 0.000 0.749 355 L CB -0.627 40.936 42.059 -0.828 0.000 0.903 355 L HN 0.253 nan 8.230 nan 0.000 0.439 356 D N -1.045 119.224 120.400 -0.217 0.000 2.203 356 D HA -0.215 4.423 4.640 -0.002 0.000 0.199 356 D C 2.014 178.314 176.300 -0.001 0.000 0.997 356 D CA 1.778 55.720 54.000 -0.097 0.000 0.863 356 D CB -0.406 40.351 40.800 -0.072 0.000 0.928 356 D HN 0.371 nan 8.370 nan 0.000 0.458 357 T N 0.413 114.984 114.554 0.027 0.000 2.732 357 T HA -0.079 4.270 4.350 -0.002 0.000 0.261 357 T C 1.716 176.460 174.700 0.075 0.000 1.040 357 T CA 0.249 62.420 62.100 0.119 0.000 1.145 357 T CB -0.321 68.650 68.868 0.172 0.000 0.866 357 T HN 0.021 nan 8.240 nan 0.000 0.427 358 L N 1.314 122.557 121.223 0.035 0.000 2.349 358 L HA -0.006 4.332 4.340 -0.002 0.000 0.220 358 L C 2.459 179.407 176.870 0.131 0.000 1.130 358 L CA 1.284 56.130 54.840 0.010 0.000 0.791 358 L CB -0.984 41.034 42.059 -0.068 0.000 0.918 358 L HN 0.190 nan 8.230 nan 0.000 0.444 359 S N -0.898 114.902 115.700 0.167 0.000 2.327 359 S HA -0.125 4.344 4.470 -0.002 0.000 0.213 359 S C 1.812 176.495 174.600 0.139 0.000 1.032 359 S CA 0.918 59.296 58.200 0.297 0.000 0.960 359 S CB -0.155 63.139 63.200 0.158 0.000 0.900 359 S HN 0.538 nan 8.310 nan 0.000 0.469 360 E N 1.135 121.328 120.200 -0.011 0.000 2.171 360 E HA -0.178 4.170 4.350 -0.002 0.000 0.197 360 E C 2.050 178.284 176.600 -0.610 0.000 0.997 360 E CA 1.111 57.408 56.400 -0.173 0.000 0.810 360 E CB -0.370 29.291 29.700 -0.066 0.000 0.738 360 E HN 0.483 nan 8.360 nan 0.000 0.467 361 L N 0.054 120.784 121.223 -0.823 0.000 1.990 361 L HA -0.247 4.091 4.340 -0.002 0.000 0.213 361 L C 2.117 178.564 176.870 -0.705 0.000 1.072 361 L CA 1.595 55.781 54.840 -1.090 0.000 0.755 361 L CB -0.182 41.523 42.059 -0.590 0.000 0.889 361 L HN 0.109 nan 8.230 nan 0.000 0.432 362 F N -0.775 118.900 119.950 -0.459 0.000 2.163 362 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 362 F C 2.375 177.769 175.800 -0.676 0.000 1.094 362 F CA 1.438 59.018 58.000 -0.699 0.000 1.290 362 F CB -0.684 37.935 39.000 -0.635 0.000 1.017 362 F HN -0.147 nan 8.300 nan 0.000 0.483 363 V N -0.214 119.629 119.914 -0.120 0.000 2.392 363 V HA -0.333 3.785 4.120 -0.002 0.000 0.249 363 V C 2.118 178.193 176.094 -0.031 0.000 1.059 363 V CA 1.895 64.200 62.300 0.009 0.000 1.051 363 V CB -0.968 30.903 31.823 0.079 0.000 0.658 363 V HN 0.339 nan 8.190 nan 0.000 0.455 364 F N 0.708 120.489 119.950 -0.281 0.000 2.084 364 F HA -0.133 4.393 4.527 -0.002 0.000 0.296 364 F C 2.182 177.829 175.800 -0.255 0.000 1.111 364 F CA 1.657 59.515 58.000 -0.235 0.000 1.224 364 F CB -0.265 38.551 39.000 -0.308 0.000 0.991 364 F HN 0.030 nan 8.300 nan 0.000 0.471 365 I N -0.442 119.875 120.570 -0.422 0.000 2.194 365 I HA -0.330 3.838 4.170 -0.002 0.000 0.246 365 I C 1.949 177.811 176.117 -0.426 0.000 1.093 365 I CA 1.243 62.204 61.300 -0.565 0.000 1.355 365 I CB -0.725 36.826 38.000 -0.749 0.000 1.046 365 I HN 0.077 nan 8.210 nan 0.000 0.413 366 F N 0.601 120.365 119.950 -0.310 0.000 2.771 366 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 366 F C 2.331 178.044 175.800 -0.145 0.000 1.177 366 F CA 0.459 58.311 58.000 -0.246 0.000 1.450 366 F CB -0.921 37.985 39.000 -0.156 0.000 1.114 366 F HN -0.029 nan 8.300 nan 0.000 0.587 367 S N -1.282 114.401 115.700 -0.028 0.000 2.512 367 S HA 0.065 4.534 4.470 -0.002 0.000 0.216 367 S C 1.677 176.212 174.600 -0.108 0.000 1.006 367 S CA 0.033 58.214 58.200 -0.030 0.000 0.915 367 S CB 0.455 63.639 63.200 -0.028 0.000 0.824 367 S HN 0.261 nan 8.310 nan 0.000 0.497 368 E N 0.901 120.960 120.200 -0.235 0.000 2.399 368 E HA 0.254 4.603 4.350 -0.002 0.000 0.205 368 E C 1.778 178.339 176.600 -0.066 0.000 0.906 368 E CA -0.055 56.214 56.400 -0.218 0.000 0.998 368 E CB -0.156 29.265 29.700 -0.465 0.000 1.002 368 E HN 0.322 nan 8.360 nan 0.000 0.501 369 L N 2.241 123.391 121.223 -0.121 0.000 1.997 369 L HA -0.170 4.169 4.340 -0.002 0.000 0.216 369 L C -0.321 176.620 176.870 0.119 0.000 1.074 369 L CA 2.078 56.866 54.840 -0.086 0.000 0.763 369 L CB -1.269 40.556 42.059 -0.390 0.000 0.890 369 L HN 0.139 nan 8.230 nan 0.000 0.434 370 P HA -0.189 nan 4.420 nan 0.000 0.215 370 P C 1.257 178.623 177.300 0.111 0.000 1.157 370 P CA 1.341 64.528 63.100 0.144 0.000 0.856 370 P CB -0.021 31.758 31.700 0.131 0.000 0.786 371 K N 0.364 120.803 120.400 0.065 0.000 2.218 371 K HA -0.125 4.193 4.320 -0.002 0.000 0.205 371 K C 2.030 178.635 176.600 0.008 0.000 1.046 371 K CA 1.476 57.780 56.287 0.028 0.000 0.933 371 K CB -0.161 32.334 32.500 -0.008 0.000 0.728 371 K HN 0.065 nan 8.250 nan 0.000 0.454 372 R N -2.501 118.023 120.500 0.039 0.000 2.453 372 R HA 0.186 4.524 4.340 -0.002 0.000 0.233 372 R C 0.235 176.343 176.300 -0.320 0.000 0.895 372 R CA 0.100 56.112 56.100 -0.147 0.000 1.028 372 R CB 0.532 30.704 30.300 -0.214 0.000 1.255 372 R HN 0.063 nan 8.270 nan 0.000 0.571 373 F N -0.188 119.762 119.950 0.001 0.000 2.775 373 F HA 0.419 4.945 4.527 -0.002 0.000 0.313 373 F C 1.623 177.461 175.800 0.063 0.000 1.121 373 F CA -0.439 57.579 58.000 0.030 0.000 1.206 373 F CB 0.428 39.430 39.000 0.003 0.000 1.052 373 F HN -0.073 nan 8.300 nan 0.000 0.524 374 A N 0.315 123.254 122.820 0.198 0.000 1.909 374 A HA -0.383 3.936 4.320 -0.002 0.000 0.221 374 A C 2.112 179.793 177.584 0.161 0.000 1.223 374 A CA 2.837 54.968 52.037 0.156 0.000 0.658 374 A CB -1.202 17.865 19.000 0.112 0.000 0.831 374 A HN 0.567 nan 8.150 nan 0.000 0.462 375 H N 0.311 119.425 119.070 0.073 0.000 2.319 375 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 375 H C 2.016 177.397 175.328 0.088 0.000 1.092 375 H CA 2.024 58.110 56.048 0.064 0.000 1.302 375 H CB 0.020 29.806 29.762 0.040 0.000 1.373 375 H HN 0.573 nan 8.280 nan 0.000 0.497 376 E N 0.289 120.594 120.200 0.176 0.000 2.204 376 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 376 E C 2.441 179.078 176.600 0.061 0.000 0.989 376 E CA 0.938 57.408 56.400 0.118 0.000 0.824 376 E CB -0.149 29.692 29.700 0.235 0.000 0.756 376 E HN 0.630 nan 8.360 nan 0.000 0.477 377 I N 1.462 122.087 120.570 0.092 0.000 2.233 377 I HA -0.208 3.961 4.170 -0.002 0.000 0.243 377 I C 2.776 178.905 176.117 0.021 0.000 1.093 377 I CA 1.050 62.396 61.300 0.077 0.000 1.380 377 I CB -0.256 37.819 38.000 0.124 0.000 1.067 377 I HN 0.080 nan 8.210 nan 0.000 0.413 378 E N 1.547 121.740 120.200 -0.011 0.000 2.065 378 E HA -0.257 4.092 4.350 -0.002 0.000 0.201 378 E C 2.356 178.906 176.600 -0.083 0.000 1.016 378 E CA 1.585 57.955 56.400 -0.051 0.000 0.818 378 E CB -0.024 29.627 29.700 -0.081 0.000 0.749 378 E HN 0.375 nan 8.360 nan 0.000 0.453 379 L N 0.566 121.692 121.223 -0.161 0.000 2.042 379 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 379 L C 2.727 179.583 176.870 -0.023 0.000 1.076 379 L CA 1.197 55.961 54.840 -0.126 0.000 0.749 379 L CB -0.853 41.109 42.059 -0.162 0.000 0.893 379 L HN 0.224 nan 8.230 nan 0.000 0.432 380 V N -0.161 119.765 119.914 0.021 0.000 2.667 380 V HA -0.235 3.884 4.120 -0.002 0.000 0.252 380 V C 2.761 178.931 176.094 0.126 0.000 1.065 380 V CA 1.359 63.724 62.300 0.109 0.000 1.083 380 V CB -0.214 31.674 31.823 0.107 0.000 0.692 380 V HN 0.389 nan 8.190 nan 0.000 0.468 381 R N 0.908 121.442 120.500 0.056 0.000 2.083 381 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 381 R C 1.952 178.256 176.300 0.007 0.000 1.137 381 R CA 1.657 57.780 56.100 0.040 0.000 0.951 381 R CB -0.476 29.830 30.300 0.010 0.000 0.851 381 R HN 0.282 nan 8.270 nan 0.000 0.434 382 K N 0.090 120.479 120.400 -0.018 0.000 2.589 382 K HA -0.148 4.171 4.320 -0.002 0.000 0.195 382 K C 1.315 177.859 176.600 -0.093 0.000 1.042 382 K CA 1.285 57.544 56.287 -0.046 0.000 0.940 382 K CB -0.107 32.367 32.500 -0.043 0.000 0.776 382 K HN 0.460 nan 8.250 nan 0.000 0.487 383 Q N -1.862 117.849 119.800 -0.148 0.000 2.104 383 Q HA 0.087 4.426 4.340 -0.002 0.000 0.240 383 Q C -0.689 174.936 176.000 -0.625 0.000 0.743 383 Q CA -0.014 55.557 55.803 -0.387 0.000 0.920 383 Q CB 0.785 29.234 28.738 -0.481 0.000 1.198 383 Q HN 0.272 nan 8.270 nan 0.000 0.465 384 Y N 1.247 121.541 120.300 -0.010 0.000 2.470 384 Y HA 0.436 4.984 4.550 -0.002 0.000 0.352 384 Y C -2.454 173.439 175.900 -0.013 0.000 0.967 384 Y CA -2.639 55.456 58.100 -0.008 0.000 1.121 384 Y CB 0.930 39.386 38.460 -0.008 0.000 1.149 384 Y HN 0.080 nan 8.280 nan 0.000 0.641 385 P HA 0.030 nan 4.420 nan 0.000 0.261 385 P C -0.447 176.876 177.300 0.038 0.000 1.203 385 P CA 0.399 63.516 63.100 0.027 0.000 0.767 385 P CB 0.648 32.345 31.700 -0.004 0.000 0.785 386 V N 0.173 120.104 119.914 0.029 0.000 3.114 386 V HA 0.500 4.619 4.120 -0.002 0.000 0.308 386 V C -0.164 175.923 176.094 -0.012 0.000 1.168 386 V CA -1.326 60.983 62.300 0.015 0.000 1.015 386 V CB 2.006 33.844 31.823 0.025 0.000 1.050 386 V HN 0.366 nan 8.190 nan 0.000 0.433 387 E N 1.016 121.201 120.200 -0.026 0.000 2.404 387 E HA 0.124 4.473 4.350 -0.002 0.000 0.261 387 E C 0.018 176.586 176.600 -0.053 0.000 1.074 387 E CA -0.235 56.142 56.400 -0.040 0.000 0.917 387 E CB 0.782 30.451 29.700 -0.052 0.000 0.965 387 E HN 0.894 nan 8.360 nan 0.000 0.433 388 E N 3.258 123.430 120.200 -0.047 0.000 2.415 388 E HA -0.062 4.287 4.350 -0.002 0.000 0.263 388 E C -0.727 175.844 176.600 -0.048 0.000 0.995 388 E CA -0.280 56.091 56.400 -0.047 0.000 0.915 388 E CB 0.342 30.030 29.700 -0.019 0.000 0.951 388 E HN 0.339 nan 8.360 nan 0.000 0.449 389 F N 4.380 124.167 119.950 -0.271 0.000 2.623 389 F HA -0.006 4.519 4.527 -0.002 0.000 0.383 389 F C -0.023 175.673 175.800 -0.173 0.000 1.077 389 F CA 0.810 58.635 58.000 -0.291 0.000 1.268 389 F CB 0.421 39.092 39.000 -0.549 0.000 1.053 389 F HN 0.342 nan 8.300 nan 0.000 0.571 390 K N 6.059 126.293 120.400 -0.277 0.000 2.208 390 K HA 0.793 5.112 4.320 -0.002 0.000 0.247 390 K C -1.581 174.974 176.600 -0.075 0.000 0.953 390 K CA -0.969 55.249 56.287 -0.116 0.000 0.837 390 K CB 2.016 34.428 32.500 -0.147 0.000 1.131 390 K HN 0.519 nan 8.250 nan 0.000 0.431 391 L N -2.041 119.216 121.223 0.057 0.000 2.612 391 L HA 0.495 4.834 4.340 -0.002 0.000 0.256 391 L C -3.050 173.887 176.870 0.112 0.000 0.949 391 L CA -2.230 52.690 54.840 0.133 0.000 0.867 391 L CB 0.540 42.751 42.059 0.254 0.000 1.417 391 L HN 0.318 nan 8.230 nan 0.000 0.414 392 P HA -0.025 nan 4.420 nan 0.000 0.259 392 P C 0.338 177.691 177.300 0.087 0.000 1.155 392 P CA 0.129 63.287 63.100 0.097 0.000 0.759 392 P CB 0.466 32.229 31.700 0.105 0.000 0.753 393 K N 3.761 124.201 120.400 0.066 0.000 2.113 393 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 393 K C 0.724 177.361 176.600 0.061 0.000 1.047 393 K CA 2.175 58.496 56.287 0.057 0.000 0.928 393 K CB -0.893 31.632 32.500 0.042 0.000 0.716 393 K HN 0.467 nan 8.250 nan 0.000 0.446 394 D N -0.192 120.245 120.400 0.062 0.000 2.336 394 D HA 0.075 4.714 4.640 -0.002 0.000 0.229 394 D C 1.361 177.702 176.300 0.069 0.000 1.061 394 D CA 0.776 54.812 54.000 0.059 0.000 0.875 394 D CB 0.053 40.885 40.800 0.053 0.000 0.904 394 D HN 0.459 nan 8.370 nan 0.000 0.525 395 G N 0.982 109.833 108.800 0.085 0.000 3.078 395 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.227 395 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.227 395 G C 0.317 175.283 174.900 0.111 0.000 1.306 395 G CA 0.321 45.482 45.100 0.103 0.000 0.841 395 G HN 0.386 nan 8.290 nan 0.000 0.530 396 K N 1.515 121.965 120.400 0.084 0.000 2.401 396 K HA 0.093 4.412 4.320 -0.002 0.000 0.267 396 K C 0.793 177.440 176.600 0.078 0.000 1.140 396 K CA 0.475 56.803 56.287 0.068 0.000 1.199 396 K CB -0.194 32.332 32.500 0.044 0.000 0.822 396 K HN 0.401 nan 8.250 nan 0.000 0.488 397 M N 2.011 121.670 119.600 0.099 0.000 2.250 397 M HA 0.002 4.480 4.480 -0.002 0.000 0.325 397 M C -0.030 176.266 176.300 -0.006 0.000 1.084 397 M CA -0.126 55.248 55.300 0.123 0.000 1.161 397 M CB 0.631 33.355 32.600 0.206 0.000 1.481 397 M HN 0.267 nan 8.290 nan 0.000 0.449 398 V N 4.803 124.688 119.914 -0.047 0.000 2.385 398 V HA 0.406 4.525 4.120 -0.002 0.000 0.269 398 V C 0.083 176.045 176.094 -0.220 0.000 1.043 398 V CA -0.394 61.791 62.300 -0.192 0.000 0.906 398 V CB 0.691 32.366 31.823 -0.247 0.000 0.995 398 V HN 0.721 nan 8.190 nan 0.000 0.467 399 R N 5.834 126.197 120.500 -0.229 0.000 2.561 399 R HA 0.804 5.142 4.340 -0.002 0.000 0.297 399 R C -1.954 174.258 176.300 -0.147 0.000 0.969 399 R CA -0.664 55.303 56.100 -0.221 0.000 0.879 399 R CB 1.682 31.848 30.300 -0.223 0.000 1.178 399 R HN 0.620 nan 8.270 nan 0.000 0.445 400 L N 0.517 121.693 121.223 -0.077 0.000 2.565 400 L HA 0.393 4.732 4.340 -0.002 0.000 0.261 400 L C -0.079 176.819 176.870 0.047 0.000 0.932 400 L CA -0.859 53.972 54.840 -0.014 0.000 0.878 400 L CB 1.398 43.446 42.059 -0.018 0.000 1.333 400 L HN 0.692 nan 8.230 nan 0.000 0.409 401 T N -1.171 113.414 114.554 0.051 0.000 2.908 401 T HA 0.029 4.378 4.350 -0.002 0.000 0.325 401 T C 0.894 175.644 174.700 0.082 0.000 1.092 401 T CA 0.609 62.751 62.100 0.070 0.000 1.125 401 T CB 0.218 69.098 68.868 0.020 0.000 1.016 401 T HN 0.652 nan 8.240 nan 0.000 0.550 402 Y N 2.108 122.350 120.300 -0.097 0.000 2.315 402 Y HA -0.069 4.480 4.550 -0.002 0.000 0.288 402 Y C 2.519 178.334 175.900 -0.142 0.000 1.154 402 Y CA 2.039 60.044 58.100 -0.158 0.000 1.229 402 Y CB -0.237 38.075 38.460 -0.247 0.000 0.980 402 Y HN 0.883 nan 8.280 nan 0.000 0.540 403 K N 0.463 120.850 120.400 -0.021 0.000 1.985 403 K HA -0.249 4.070 4.320 -0.002 0.000 0.210 403 K C 1.823 178.388 176.600 -0.057 0.000 1.047 403 K CA 2.244 58.503 56.287 -0.047 0.000 0.932 403 K CB -0.243 32.225 32.500 -0.054 0.000 0.716 403 K HN 0.368 nan 8.250 nan 0.000 0.439 404 E N -0.331 119.849 120.200 -0.033 0.000 2.160 404 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 404 E C 1.987 178.552 176.600 -0.058 0.000 0.991 404 E CA 1.072 57.458 56.400 -0.024 0.000 0.810 404 E CB -0.286 29.420 29.700 0.011 0.000 0.742 404 E HN 0.606 nan 8.360 nan 0.000 0.466 405 G N 1.337 110.081 108.800 -0.093 0.000 2.442 405 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 405 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 405 G C 1.463 176.227 174.900 -0.227 0.000 1.141 405 G CA 0.704 45.707 45.100 -0.163 0.000 0.763 405 G HN 0.107 nan 8.290 nan 0.000 0.554 406 I N 0.722 121.140 120.570 -0.253 0.000 2.480 406 I HA 0.005 4.174 4.170 -0.002 0.000 0.251 406 I C 2.395 178.445 176.117 -0.113 0.000 1.124 406 I CA 0.808 61.984 61.300 -0.207 0.000 1.444 406 I CB -1.049 36.830 38.000 -0.201 0.000 1.098 406 I HN 0.360 nan 8.210 nan 0.000 0.428 407 E N 1.213 121.362 120.200 -0.084 0.000 2.070 407 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 407 E C 2.353 178.924 176.600 -0.049 0.000 1.004 407 E CA 1.675 58.043 56.400 -0.053 0.000 0.805 407 E CB -0.004 29.675 29.700 -0.035 0.000 0.744 407 E HN 0.349 nan 8.360 nan 0.000 0.451 408 M N 0.251 119.816 119.600 -0.057 0.000 2.067 408 M HA -0.195 4.283 4.480 -0.002 0.000 0.260 408 M C 2.472 178.759 176.300 -0.023 0.000 1.069 408 M CA 1.378 56.644 55.300 -0.057 0.000 1.117 408 M CB -0.360 32.187 32.600 -0.087 0.000 1.334 408 M HN 0.243 nan 8.290 nan 0.000 0.407 409 L N -0.536 120.675 121.223 -0.021 0.000 2.013 409 L HA -0.263 4.076 4.340 -0.002 0.000 0.212 409 L C 2.656 179.541 176.870 0.025 0.000 1.073 409 L CA 1.743 56.614 54.840 0.052 0.000 0.753 409 L CB -0.684 41.375 42.059 0.001 0.000 0.890 409 L HN 0.319 nan 8.230 nan 0.000 0.432 410 R N -0.288 120.198 120.500 -0.024 0.000 2.075 410 R HA -0.082 4.256 4.340 -0.002 0.000 0.232 410 R C 2.133 178.421 176.300 -0.021 0.000 1.126 410 R CA 1.333 57.413 56.100 -0.033 0.000 0.963 410 R CB -0.373 29.900 30.300 -0.046 0.000 0.858 410 R HN 0.348 nan 8.270 nan 0.000 0.435 411 A N -0.362 122.448 122.820 -0.017 0.000 2.248 411 A HA 0.109 4.427 4.320 -0.002 0.000 0.210 411 A C 1.235 178.818 177.584 -0.001 0.000 1.174 411 A CA 1.262 53.289 52.037 -0.016 0.000 0.750 411 A CB -0.163 18.823 19.000 -0.024 0.000 0.780 411 A HN 0.352 nan 8.150 nan 0.000 0.478 412 A N -2.177 120.659 122.820 0.026 0.000 2.616 412 A HA 0.501 4.820 4.320 -0.002 0.000 0.294 412 A C 1.395 178.988 177.584 0.015 0.000 1.091 412 A CA 0.728 52.803 52.037 0.063 0.000 0.971 412 A CB -0.663 18.455 19.000 0.195 0.000 1.222 412 A HN 1.713 nan 8.150 nan 0.000 0.521 413 G N -0.112 108.674 108.800 -0.023 0.000 2.205 413 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.261 413 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.261 413 G C 0.373 175.218 174.900 -0.091 0.000 0.980 413 G CA 0.738 45.801 45.100 -0.061 0.000 0.632 413 G HN 0.558 nan 8.290 nan 0.000 0.533 414 K N 1.168 121.512 120.400 -0.093 0.000 2.326 414 K HA 0.515 4.834 4.320 -0.002 0.000 0.275 414 K C 0.328 176.880 176.600 -0.080 0.000 1.018 414 K CA 0.232 56.449 56.287 -0.117 0.000 0.962 414 K CB 0.522 32.964 32.500 -0.096 0.000 0.953 414 K HN 0.378 nan 8.250 nan 0.000 0.475 415 E N 3.075 123.227 120.200 -0.081 0.000 2.173 415 E HA 0.237 4.585 4.350 -0.002 0.000 0.249 415 E C -0.999 175.570 176.600 -0.053 0.000 0.923 415 E CA -0.430 55.933 56.400 -0.061 0.000 0.754 415 E CB 0.272 29.939 29.700 -0.055 0.000 1.177 415 E HN 0.306 nan 8.360 nan 0.000 0.430 416 I N -0.318 120.219 120.570 -0.055 0.000 2.689 416 I HA 0.514 4.682 4.170 -0.002 0.000 0.299 416 I C 0.681 176.767 176.117 -0.051 0.000 1.059 416 I CA -1.149 60.123 61.300 -0.047 0.000 1.055 416 I CB 1.585 39.548 38.000 -0.062 0.000 1.243 416 I HN 0.217 nan 8.210 nan 0.000 0.425 417 G N 1.441 110.224 108.800 -0.029 0.000 2.415 417 G HA2 0.173 4.131 3.960 -0.002 0.000 0.269 417 G HA3 0.173 4.131 3.960 -0.002 0.000 0.269 417 G C 0.358 175.199 174.900 -0.098 0.000 1.209 417 G CA -0.317 44.753 45.100 -0.050 0.000 0.835 417 G HN 0.774 nan 8.290 nan 0.000 0.534 418 D N 0.693 120.945 120.400 -0.247 0.000 2.292 418 D HA -0.133 4.506 4.640 -0.002 0.000 0.205 418 D C 0.336 176.329 176.300 -0.512 0.000 0.994 418 D CA 1.439 55.170 54.000 -0.449 0.000 0.897 418 D CB 0.061 40.420 40.800 -0.734 0.000 0.907 418 D HN 0.319 nan 8.370 nan 0.000 0.467 419 F N 0.208 120.262 119.950 0.173 0.000 2.623 419 F HA 0.308 4.834 4.527 -0.002 0.000 0.361 419 F C 0.251 176.144 175.800 0.156 0.000 1.469 419 F CA -0.865 57.240 58.000 0.176 0.000 1.126 419 F CB 0.336 39.370 39.000 0.057 0.000 1.221 419 F HN -0.320 nan 8.300 nan 0.000 0.536 420 E N 0.709 121.076 120.200 0.279 0.000 2.183 420 E HA 0.237 4.585 4.350 -0.002 0.000 0.271 420 E C -1.033 175.723 176.600 0.260 0.000 0.919 420 E CA -0.787 55.738 56.400 0.208 0.000 0.781 420 E CB 1.273 31.040 29.700 0.111 0.000 1.140 420 E HN 0.073 nan 8.360 nan 0.000 0.402 421 D N 3.735 124.266 120.400 0.219 0.000 2.382 421 D HA 0.054 4.693 4.640 -0.002 0.000 0.259 421 D C -0.496 175.926 176.300 0.204 0.000 1.224 421 D CA -0.261 53.885 54.000 0.244 0.000 0.894 421 D CB 0.347 41.266 40.800 0.200 0.000 1.127 421 D HN 0.263 nan 8.370 nan 0.000 0.487 422 L N 3.287 124.648 121.223 0.231 0.000 2.559 422 L HA 0.017 4.356 4.340 -0.002 0.000 0.282 422 L C 0.854 177.803 176.870 0.132 0.000 1.232 422 L CA 0.482 55.402 54.840 0.134 0.000 0.885 422 L CB 0.198 42.335 42.059 0.131 0.000 1.131 422 L HN 0.517 nan 8.230 nan 0.000 0.498 423 S N 1.210 116.959 115.700 0.081 0.000 2.693 423 S HA 0.351 4.819 4.470 -0.002 0.000 0.276 423 S C 1.245 175.890 174.600 0.075 0.000 1.192 423 S CA -0.129 58.118 58.200 0.078 0.000 0.994 423 S CB 1.000 64.228 63.200 0.047 0.000 1.012 423 S HN 0.661 nan 8.310 nan 0.000 0.550 424 T N 1.869 116.472 114.554 0.083 0.000 2.653 424 T HA -0.165 4.183 4.350 -0.002 0.000 0.268 424 T C 1.489 176.219 174.700 0.051 0.000 1.035 424 T CA 2.361 64.513 62.100 0.087 0.000 1.154 424 T CB -0.751 68.179 68.868 0.103 0.000 0.862 424 T HN 0.799 nan 8.240 nan 0.000 0.441 425 E N 1.425 121.647 120.200 0.036 0.000 2.051 425 E HA -0.068 4.280 4.350 -0.002 0.000 0.192 425 E C 2.258 178.878 176.600 0.033 0.000 0.991 425 E CA 0.905 57.316 56.400 0.020 0.000 0.799 425 E CB -0.355 29.339 29.700 -0.009 0.000 0.748 425 E HN 0.426 nan 8.360 nan 0.000 0.449 426 N N 0.571 119.285 118.700 0.023 0.000 2.244 426 N HA -0.128 4.611 4.740 -0.002 0.000 0.183 426 N C 1.626 177.138 175.510 0.005 0.000 1.016 426 N CA 0.732 53.802 53.050 0.033 0.000 0.866 426 N CB 0.021 38.510 38.487 0.003 0.000 0.980 426 N HN 0.308 nan 8.380 nan 0.000 0.430 427 E N 1.381 121.565 120.200 -0.027 0.000 2.007 427 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 427 E C 1.824 178.297 176.600 -0.211 0.000 0.999 427 E CA 1.163 57.476 56.400 -0.145 0.000 0.811 427 E CB 0.114 29.770 29.700 -0.072 0.000 0.762 427 E HN 0.267 nan 8.360 nan 0.000 0.450 428 K N -0.000 120.335 120.400 -0.109 0.000 2.044 428 K HA -0.200 4.118 4.320 -0.002 0.000 0.210 428 K C 2.090 178.634 176.600 -0.095 0.000 1.049 428 K CA 1.411 57.637 56.287 -0.102 0.000 0.927 428 K CB -0.367 32.114 32.500 -0.033 0.000 0.713 428 K HN 0.091 nan 8.250 nan 0.000 0.443 429 F N 1.837 121.696 119.950 -0.151 0.000 2.095 429 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 429 F C 2.049 177.736 175.800 -0.188 0.000 1.104 429 F CA 1.123 59.035 58.000 -0.148 0.000 1.232 429 F CB -0.421 38.507 39.000 -0.121 0.000 0.987 429 F HN -0.074 nan 8.300 nan 0.000 0.475 430 L N 0.580 121.662 121.223 -0.236 0.000 2.083 430 L HA 0.017 4.355 4.340 -0.002 0.000 0.209 430 L C 2.422 179.002 176.870 -0.484 0.000 1.083 430 L CA 2.101 56.734 54.840 -0.346 0.000 0.752 430 L CB -1.643 40.283 42.059 -0.222 0.000 0.899 430 L HN 0.208 nan 8.230 nan 0.000 0.433 431 G N -0.485 108.051 108.800 -0.439 0.000 2.459 431 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 431 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 431 G C 1.663 176.304 174.900 -0.431 0.000 1.183 431 G CA 0.963 45.791 45.100 -0.455 0.000 0.776 431 G HN 0.438 nan 8.290 nan 0.000 0.552 432 K N -0.017 120.147 120.400 -0.392 0.000 2.044 432 K HA -0.042 4.277 4.320 -0.002 0.000 0.210 432 K C 2.546 178.884 176.600 -0.437 0.000 1.049 432 K CA 1.106 57.166 56.287 -0.379 0.000 0.927 432 K CB -0.413 31.852 32.500 -0.392 0.000 0.713 432 K HN 0.257 nan 8.250 nan 0.000 0.443 433 L N 0.733 121.609 121.223 -0.579 0.000 2.012 433 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 433 L C 2.380 179.020 176.870 -0.383 0.000 1.073 433 L CA 1.192 55.729 54.840 -0.505 0.000 0.748 433 L CB -0.542 41.194 42.059 -0.539 0.000 0.891 433 L HN 0.037 nan 8.230 nan 0.000 0.431 434 V N -0.918 118.755 119.914 -0.401 0.000 2.407 434 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 434 V C 2.641 178.602 176.094 -0.223 0.000 1.055 434 V CA 1.346 63.471 62.300 -0.291 0.000 1.049 434 V CB -0.824 30.655 31.823 -0.572 0.000 0.662 434 V HN 0.428 nan 8.190 nan 0.000 0.455 435 R N 0.698 121.034 120.500 -0.274 0.000 2.103 435 R HA -0.192 4.147 4.340 -0.002 0.000 0.242 435 R C 1.904 178.092 176.300 -0.186 0.000 1.142 435 R CA 2.290 58.261 56.100 -0.216 0.000 0.960 435 R CB -0.715 29.448 30.300 -0.228 0.000 0.858 435 R HN 0.604 nan 8.270 nan 0.000 0.439 436 D N -0.099 120.170 120.400 -0.220 0.000 2.146 436 D HA -0.104 4.535 4.640 -0.002 0.000 0.209 436 D C 1.824 177.981 176.300 -0.237 0.000 0.973 436 D CA 0.510 54.388 54.000 -0.203 0.000 0.860 436 D CB -0.310 40.364 40.800 -0.209 0.000 1.015 436 D HN -0.012 nan 8.370 nan 0.000 0.465 437 K N 0.242 120.443 120.400 -0.332 0.000 2.059 437 K HA -0.169 4.150 4.320 -0.002 0.000 0.212 437 K C 1.620 177.807 176.600 -0.688 0.000 1.050 437 K CA 1.417 57.372 56.287 -0.554 0.000 0.927 437 K CB -0.269 31.791 32.500 -0.732 0.000 0.714 437 K HN 0.314 nan 8.250 nan 0.000 0.447 438 Y N -0.378 119.844 120.300 -0.129 0.000 2.453 438 Y HA 0.183 4.732 4.550 -0.002 0.000 0.247 438 Y C -0.215 175.639 175.900 -0.077 0.000 1.124 438 Y CA -0.619 57.427 58.100 -0.091 0.000 1.243 438 Y CB 0.704 39.113 38.460 -0.084 0.000 1.213 438 Y HN 0.073 nan 8.280 nan 0.000 0.523 439 D N 1.362 121.763 120.400 0.001 0.000 2.737 439 D HA -0.161 4.478 4.640 -0.002 0.000 0.243 439 D C -0.168 176.125 176.300 -0.012 0.000 1.109 439 D CA 1.456 55.440 54.000 -0.026 0.000 0.702 439 D CB -1.043 39.749 40.800 -0.014 0.000 1.068 439 D HN 0.320 nan 8.370 nan 0.000 0.432 440 T N -0.926 113.608 114.554 -0.033 0.000 3.032 440 T HA 0.199 4.547 4.350 -0.002 0.000 0.312 440 T C 0.130 174.756 174.700 -0.124 0.000 1.078 440 T CA -0.656 61.427 62.100 -0.028 0.000 1.028 440 T CB 1.491 70.411 68.868 0.087 0.000 1.091 440 T HN -0.133 nan 8.240 nan 0.000 0.457 441 D N 2.619 122.833 120.400 -0.310 0.000 2.336 441 D HA 0.158 4.796 4.640 -0.002 0.000 0.229 441 D C -0.269 175.943 176.300 -0.146 0.000 1.061 441 D CA 0.476 54.170 54.000 -0.510 0.000 0.875 441 D CB 0.235 40.241 40.800 -1.323 0.000 0.904 441 D HN 0.452 nan 8.370 nan 0.000 0.525 442 F N 1.798 121.732 119.950 -0.027 0.000 2.588 442 F HA 0.344 4.870 4.527 -0.002 0.000 0.314 442 F C -1.798 174.173 175.800 0.285 0.000 1.134 442 F CA -1.041 57.115 58.000 0.260 0.000 0.961 442 F CB 1.103 40.386 39.000 0.471 0.000 1.239 442 F HN -0.192 nan 8.300 nan 0.000 0.448 443 Y N 4.623 124.551 120.300 -0.619 0.000 2.625 443 Y HA 0.785 5.334 4.550 -0.002 0.000 0.338 443 Y C -1.937 173.452 175.900 -0.852 0.000 1.123 443 Y CA -2.815 54.913 58.100 -0.621 0.000 1.046 443 Y CB 0.905 39.199 38.460 -0.277 0.000 1.299 443 Y HN 0.508 nan 8.280 nan 0.000 0.464 444 I N 3.208 123.186 120.570 -0.987 0.000 2.362 444 I HA 0.323 4.491 4.170 -0.002 0.000 0.289 444 I C -1.126 174.632 176.117 -0.599 0.000 0.994 444 I CA -0.847 59.794 61.300 -1.098 0.000 1.158 444 I CB 1.665 39.026 38.000 -1.065 0.000 1.315 444 I HN 0.496 nan 8.210 nan 0.000 0.451 445 L N 6.952 127.903 121.223 -0.454 0.000 2.288 445 L HA 0.342 4.681 4.340 -0.002 0.000 0.283 445 L C 0.337 177.335 176.870 0.214 0.000 1.072 445 L CA 0.287 55.128 54.840 0.002 0.000 0.862 445 L CB 0.064 42.288 42.059 0.275 0.000 1.245 445 L HN 0.517 nan 8.230 nan 0.000 0.432 446 D N 3.016 123.520 120.400 0.174 0.000 1.880 446 D HA -0.057 4.581 4.640 -0.002 0.000 0.265 446 D C 0.157 176.700 176.300 0.405 0.000 1.095 446 D CA 0.161 54.328 54.000 0.278 0.000 0.954 446 D CB 0.522 41.442 40.800 0.201 0.000 1.234 446 D HN 0.340 nan 8.370 nan 0.000 0.465 447 K N 1.016 121.610 120.400 0.323 0.000 2.800 447 K HA -0.164 4.154 4.320 -0.002 0.000 0.201 447 K C 0.072 176.787 176.600 0.193 0.000 0.783 447 K CA 0.255 56.693 56.287 0.251 0.000 1.195 447 K CB -1.631 30.943 32.500 0.124 0.000 0.875 447 K HN 0.171 nan 8.250 nan 0.000 0.295 448 F N 2.492 122.415 119.950 -0.045 0.000 2.628 448 F HA -0.029 4.497 4.527 -0.002 0.000 0.346 448 F C -1.152 174.619 175.800 -0.048 0.000 1.188 448 F CA -1.402 56.423 58.000 -0.292 0.000 1.376 448 F CB -0.282 38.566 39.000 -0.254 0.000 1.104 448 F HN 0.316 nan 8.300 nan 0.000 0.616 449 P HA 0.009 nan 4.420 nan 0.000 0.275 449 P C 0.565 177.941 177.300 0.127 0.000 1.228 449 P CA -0.276 63.016 63.100 0.320 0.000 0.786 449 P CB 1.142 33.056 31.700 0.357 0.000 0.927 450 L N 2.990 124.229 121.223 0.027 0.000 2.046 450 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 450 L C 2.148 179.026 176.870 0.014 0.000 1.077 450 L CA 2.015 56.856 54.840 0.002 0.000 0.747 450 L CB -1.364 40.670 42.059 -0.042 0.000 0.896 450 L HN 0.316 nan 8.230 nan 0.000 0.432 451 E N 0.146 120.327 120.200 -0.031 0.000 2.219 451 E HA -0.230 4.119 4.350 -0.002 0.000 0.198 451 E C 2.106 178.748 176.600 0.070 0.000 0.998 451 E CA 1.866 58.264 56.400 -0.004 0.000 0.818 451 E CB -0.269 29.401 29.700 -0.050 0.000 0.741 451 E HN 0.828 nan 8.360 nan 0.000 0.477 452 I N -1.465 119.159 120.570 0.090 0.000 2.480 452 I HA -0.001 4.167 4.170 -0.002 0.000 0.251 452 I C 1.017 177.177 176.117 0.073 0.000 1.124 452 I CA 0.119 61.488 61.300 0.114 0.000 1.444 452 I CB -0.197 37.906 38.000 0.172 0.000 1.098 452 I HN -0.225 nan 8.210 nan 0.000 0.428 453 R N 3.039 123.557 120.500 0.029 0.000 2.694 453 R HA 0.262 4.600 4.340 -0.002 0.000 0.268 453 R C -2.187 174.008 176.300 -0.175 0.000 1.061 453 R CA -1.519 54.519 56.100 -0.104 0.000 1.133 453 R CB -0.700 29.517 30.300 -0.137 0.000 1.020 453 R HN 0.186 nan 8.270 nan 0.000 0.475 454 P HA -0.049 nan 4.420 nan 0.000 0.272 454 P C 0.816 177.531 177.300 -0.975 0.000 1.223 454 P CA -0.279 62.423 63.100 -0.663 0.000 0.784 454 P CB 0.235 31.451 31.700 -0.807 0.000 0.923 455 F N 2.170 121.519 119.950 -1.002 0.000 2.079 455 F HA -0.308 4.218 4.527 -0.002 0.000 0.296 455 F C 1.709 177.276 175.800 -0.388 0.000 1.084 455 F CA 1.607 59.086 58.000 -0.868 0.000 1.236 455 F CB -2.640 36.036 39.000 -0.540 0.000 0.984 455 F HN 0.327 nan 8.300 nan 0.000 0.488 456 Y N 1.211 120.988 120.300 -0.872 0.000 2.519 456 Y HA 0.286 4.835 4.550 -0.002 0.000 0.311 456 Y C 0.944 176.723 175.900 -0.202 0.000 1.207 456 Y CA -0.538 57.333 58.100 -0.381 0.000 1.289 456 Y CB -1.903 36.264 38.460 -0.489 0.000 1.059 456 Y HN 0.205 nan 8.280 nan 0.000 0.507 457 T N 0.824 115.238 114.554 -0.233 0.000 2.845 457 T HA 0.391 4.740 4.350 -0.002 0.000 0.288 457 T C -0.228 174.446 174.700 -0.043 0.000 0.980 457 T CA -0.922 61.124 62.100 -0.089 0.000 1.071 457 T CB 0.661 69.425 68.868 -0.172 0.000 0.941 457 T HN 0.364 nan 8.240 nan 0.000 0.487 458 M N 6.912 126.501 119.600 -0.018 0.000 2.227 458 M HA 0.363 4.842 4.480 -0.002 0.000 0.349 458 M C -2.348 173.924 176.300 -0.047 0.000 1.443 458 M CA -1.542 53.741 55.300 -0.029 0.000 1.110 458 M CB 0.682 33.272 32.600 -0.017 0.000 1.773 458 M HN 0.385 nan 8.290 nan 0.000 0.463 459 P HA -0.022 nan 4.420 nan 0.000 0.269 459 P C -1.148 176.130 177.300 -0.037 0.000 1.215 459 P CA -0.102 62.979 63.100 -0.031 0.000 0.780 459 P CB 0.444 32.123 31.700 -0.036 0.000 0.898 460 D N 3.195 123.592 120.400 -0.006 0.000 2.350 460 D HA 0.030 4.668 4.640 -0.002 0.000 0.249 460 D C -1.130 175.162 176.300 -0.013 0.000 1.119 460 D CA -1.710 52.288 54.000 -0.003 0.000 0.886 460 D CB 0.877 41.729 40.800 0.087 0.000 1.195 460 D HN 0.232 nan 8.370 nan 0.000 0.437 461 P HA -0.069 nan 4.420 nan 0.000 0.222 461 P C 0.031 177.328 177.300 -0.005 0.000 1.147 461 P CA 0.589 63.672 63.100 -0.027 0.000 0.790 461 P CB 0.317 31.989 31.700 -0.047 0.000 0.780 462 A N -0.263 122.567 122.820 0.017 0.000 3.248 462 A HA 0.479 4.798 4.320 -0.002 0.000 0.315 462 A C -0.230 177.394 177.584 0.067 0.000 0.974 462 A CA -0.453 51.606 52.037 0.036 0.000 0.939 462 A CB -0.978 18.048 19.000 0.043 0.000 1.061 462 A HN 0.206 nan 8.150 nan 0.000 0.481 463 N N 0.758 119.484 118.700 0.043 0.000 5.198 463 N HA -0.042 4.697 4.740 -0.002 0.000 0.122 463 N C -2.710 172.783 175.510 -0.029 0.000 1.154 463 N CA -0.126 52.944 53.050 0.032 0.000 1.610 463 N CB 0.620 39.192 38.487 0.141 0.000 1.550 463 N HN 0.147 nan 8.380 nan 0.000 0.933 464 P HA -0.105 nan 4.420 nan 0.000 0.240 464 P C 0.490 177.671 177.300 -0.197 0.000 1.186 464 P CA 0.772 63.810 63.100 -0.103 0.000 0.755 464 P CB 0.320 31.965 31.700 -0.092 0.000 0.870 465 K N -1.561 118.645 120.400 -0.322 0.000 2.276 465 K HA 0.133 4.451 4.320 -0.002 0.000 0.198 465 K C 0.953 177.177 176.600 -0.626 0.000 1.052 465 K CA 0.647 56.544 56.287 -0.651 0.000 0.984 465 K CB -0.263 31.644 32.500 -0.988 0.000 0.836 465 K HN 0.094 nan 8.250 nan 0.000 0.490 466 Y N -0.140 120.117 120.300 -0.072 0.000 2.486 466 Y HA 0.456 5.005 4.550 -0.002 0.000 0.356 466 Y C 0.633 176.527 175.900 -0.010 0.000 1.330 466 Y CA -1.364 56.741 58.100 0.009 0.000 1.557 466 Y CB 0.779 39.291 38.460 0.086 0.000 1.647 466 Y HN -0.066 nan 8.280 nan 0.000 0.585 467 S N -0.704 115.136 115.700 0.235 0.000 2.565 467 S HA 0.326 4.794 4.470 -0.002 0.000 0.274 467 S C -1.677 172.975 174.600 0.086 0.000 1.144 467 S CA -1.257 56.999 58.200 0.093 0.000 0.849 467 S CB 0.903 64.135 63.200 0.053 0.000 1.103 467 S HN 0.525 nan 8.310 nan 0.000 0.455 468 N N 1.988 120.669 118.700 -0.031 0.000 2.671 468 N HA 0.345 5.084 4.740 -0.002 0.000 0.274 468 N C -0.711 174.882 175.510 0.139 0.000 1.188 468 N CA 0.174 53.161 53.050 -0.104 0.000 1.065 468 N CB 0.408 38.498 38.487 -0.662 0.000 1.415 468 N HN 0.560 nan 8.380 nan 0.000 0.511 469 S N 1.086 116.924 115.700 0.230 0.000 2.697 469 S HA 0.773 5.242 4.470 -0.002 0.000 0.289 469 S C -1.169 173.516 174.600 0.143 0.000 1.149 469 S CA -0.697 57.480 58.200 -0.039 0.000 0.850 469 S CB 1.681 64.764 63.200 -0.195 0.000 1.151 469 S HN 0.511 nan 8.310 nan 0.000 0.491 470 Y N -1.531 118.744 120.300 -0.043 0.000 2.687 470 Y HA 0.749 5.298 4.550 -0.002 0.000 0.338 470 Y C -1.955 173.854 175.900 -0.152 0.000 1.189 470 Y CA -1.125 56.968 58.100 -0.010 0.000 1.097 470 Y CB 0.519 39.029 38.460 0.084 0.000 1.342 470 Y HN 0.453 nan 8.280 nan 0.000 0.461 471 D N 0.628 121.035 120.400 0.012 0.000 2.581 471 D HA 0.631 5.269 4.640 -0.002 0.000 0.232 471 D C -1.781 174.308 176.300 -0.352 0.000 1.143 471 D CA -0.385 53.498 54.000 -0.195 0.000 0.881 471 D CB 2.064 42.603 40.800 -0.434 0.000 1.500 471 D HN 0.376 nan 8.370 nan 0.000 0.458 472 F N 0.911 120.473 119.950 -0.648 0.000 2.482 472 F HA 0.569 5.094 4.527 -0.002 0.000 0.331 472 F C -0.609 174.771 175.800 -0.700 0.000 1.115 472 F CA -0.701 56.908 58.000 -0.652 0.000 0.955 472 F CB 0.988 39.747 39.000 -0.402 0.000 1.136 472 F HN 0.105 nan 8.300 nan 0.000 0.452 473 F N 3.489 123.245 119.950 -0.324 0.000 2.520 473 F HA 0.645 5.170 4.527 -0.002 0.000 0.322 473 F C -0.283 175.631 175.800 0.190 0.000 1.103 473 F CA -0.981 56.981 58.000 -0.064 0.000 0.926 473 F CB 1.929 40.889 39.000 -0.067 0.000 1.154 473 F HN 0.184 nan 8.300 nan 0.000 0.453 474 M N 3.167 123.067 119.600 0.500 0.000 2.197 474 M HA 0.407 4.885 4.480 -0.002 0.000 0.301 474 M C -0.151 176.297 176.300 0.246 0.000 0.987 474 M CA -0.643 54.993 55.300 0.560 0.000 0.921 474 M CB 2.079 35.165 32.600 0.810 0.000 1.569 474 M HN 0.605 nan 8.290 nan 0.000 0.431 475 R N 1.706 122.275 120.500 0.116 0.000 3.333 475 R HA -0.210 4.129 4.340 -0.002 0.000 0.256 475 R C 0.743 176.972 176.300 -0.119 0.000 1.010 475 R CA 0.682 56.763 56.100 -0.032 0.000 0.680 475 R CB -2.185 28.154 30.300 0.065 0.000 1.102 475 R HN 1.280 nan 8.270 nan 0.000 0.440 476 G N -0.655 108.097 108.800 -0.080 0.000 2.228 476 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.270 476 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.270 476 G C 0.149 174.924 174.900 -0.209 0.000 0.976 476 G CA 1.173 46.171 45.100 -0.171 0.000 0.636 476 G HN 0.554 nan 8.290 nan 0.000 0.542 477 E N -0.086 119.982 120.200 -0.220 0.000 2.243 477 E HA 0.508 4.856 4.350 -0.002 0.000 0.260 477 E C -0.162 176.605 176.600 0.277 0.000 0.985 477 E CA -0.749 55.528 56.400 -0.205 0.000 0.858 477 E CB 1.142 30.350 29.700 -0.821 0.000 1.210 477 E HN 0.287 nan 8.360 nan 0.000 0.411 478 E N 2.360 122.772 120.200 0.354 0.000 2.229 478 E HA 0.111 4.460 4.350 -0.002 0.000 0.283 478 E C 0.343 177.073 176.600 0.216 0.000 1.030 478 E CA -0.060 56.483 56.400 0.239 0.000 0.836 478 E CB 0.608 30.419 29.700 0.185 0.000 1.068 478 E HN 0.577 nan 8.360 nan 0.000 0.401 479 I N 2.513 123.187 120.570 0.173 0.000 3.443 479 I HA 0.296 4.465 4.170 -0.002 0.000 0.277 479 I C 0.359 176.532 176.117 0.094 0.000 1.169 479 I CA -0.223 61.201 61.300 0.208 0.000 1.419 479 I CB 0.333 38.514 38.000 0.301 0.000 1.331 479 I HN 0.361 nan 8.210 nan 0.000 0.458 480 L N 0.746 121.992 121.223 0.037 0.000 2.303 480 L HA 0.671 5.010 4.340 -0.002 0.000 0.266 480 L C -0.643 176.207 176.870 -0.034 0.000 1.011 480 L CA -0.547 54.286 54.840 -0.011 0.000 0.818 480 L CB 2.127 44.092 42.059 -0.157 0.000 1.326 480 L HN 0.141 nan 8.230 nan 0.000 0.435 481 S N 1.458 117.133 115.700 -0.043 0.000 2.536 481 S HA 0.694 5.162 4.470 -0.002 0.000 0.246 481 S C -0.742 173.761 174.600 -0.162 0.000 1.077 481 S CA -0.107 58.016 58.200 -0.129 0.000 1.091 481 S CB 0.628 63.747 63.200 -0.134 0.000 1.148 481 S HN 1.038 nan 8.310 nan 0.000 0.447 482 G N 2.033 110.632 108.800 -0.336 0.000 2.630 482 G HA2 0.962 4.921 3.960 -0.002 0.000 0.296 482 G HA3 0.962 4.921 3.960 -0.002 0.000 0.296 482 G C -0.851 173.274 174.900 -1.291 0.000 1.285 482 G CA -0.296 44.528 45.100 -0.460 0.000 0.958 482 G HN 1.331 nan 8.290 nan 0.000 0.479 483 A N -0.508 121.982 122.820 -0.550 0.000 2.583 483 A HA 0.649 4.967 4.320 -0.002 0.000 0.292 483 A C -0.707 176.979 177.584 0.170 0.000 1.045 483 A CA -0.577 51.302 52.037 -0.264 0.000 0.672 483 A CB 1.099 19.960 19.000 -0.231 0.000 1.283 483 A HN 0.940 nan 8.150 nan 0.000 0.419 484 Q N 1.087 121.055 119.800 0.280 0.000 2.332 484 Q HA 0.397 4.736 4.340 -0.002 0.000 0.263 484 Q C -0.342 175.732 176.000 0.123 0.000 0.979 484 Q CA -0.182 55.772 55.803 0.251 0.000 0.885 484 Q CB 0.542 29.380 28.738 0.166 0.000 1.218 484 Q HN 0.584 nan 8.270 nan 0.000 0.405 485 R N 3.520 124.050 120.500 0.050 0.000 2.573 485 R HA 0.416 4.755 4.340 -0.002 0.000 0.272 485 R C -0.341 175.963 176.300 0.006 0.000 1.009 485 R CA -0.795 55.306 56.100 0.002 0.000 1.059 485 R CB 0.503 30.729 30.300 -0.123 0.000 1.112 485 R HN 0.711 nan 8.270 nan 0.000 0.517 486 I N 4.728 125.300 120.570 0.002 0.000 2.329 486 I HA -0.014 4.155 4.170 -0.002 0.000 0.295 486 I C 1.877 177.885 176.117 -0.181 0.000 1.109 486 I CA -0.084 61.170 61.300 -0.076 0.000 1.297 486 I CB 0.298 38.236 38.000 -0.103 0.000 1.433 486 I HN 0.607 nan 8.210 nan 0.000 0.509 487 H N 3.848 122.855 119.070 -0.106 0.000 2.403 487 H HA 0.029 4.583 4.556 -0.002 0.000 0.298 487 H C 0.665 175.952 175.328 -0.068 0.000 1.059 487 H CA -0.096 55.975 56.048 0.039 0.000 1.363 487 H CB -0.301 29.655 29.762 0.322 0.000 1.410 487 H HN 0.478 nan 8.280 nan 0.000 0.528 488 D N 1.078 121.276 120.400 -0.336 0.000 2.525 488 D HA -0.138 4.501 4.640 -0.002 0.000 0.235 488 D C 0.884 177.111 176.300 -0.122 0.000 1.137 488 D CA 0.304 54.190 54.000 -0.190 0.000 0.868 488 D CB 0.778 41.417 40.800 -0.269 0.000 1.180 488 D HN 0.360 nan 8.370 nan 0.000 0.465 489 H N 3.611 122.630 119.070 -0.086 0.000 2.395 489 H HA 0.037 4.591 4.556 -0.002 0.000 0.299 489 H C 1.645 176.920 175.328 -0.089 0.000 1.070 489 H CA 2.057 58.058 56.048 -0.078 0.000 1.356 489 H CB 0.174 29.936 29.762 0.000 0.000 1.401 489 H HN 0.465 nan 8.280 nan 0.000 0.524 490 A N 0.900 123.639 122.820 -0.134 0.000 1.832 490 A HA -0.086 4.232 4.320 -0.002 0.000 0.214 490 A C 2.331 179.810 177.584 -0.176 0.000 1.200 490 A CA 1.418 53.347 52.037 -0.179 0.000 0.610 490 A CB -1.113 17.837 19.000 -0.083 0.000 0.842 490 A HN 0.423 nan 8.150 nan 0.000 0.444 491 L N -0.238 120.901 121.223 -0.140 0.000 2.021 491 L HA -0.184 4.155 4.340 -0.002 0.000 0.215 491 L C 2.326 179.126 176.870 -0.118 0.000 1.074 491 L CA 2.297 57.064 54.840 -0.121 0.000 0.760 491 L CB -1.123 40.859 42.059 -0.129 0.000 0.889 491 L HN 0.440 nan 8.230 nan 0.000 0.433 492 L N -0.971 120.157 121.223 -0.159 0.000 2.261 492 L HA -0.251 4.088 4.340 -0.002 0.000 0.216 492 L C 2.500 179.295 176.870 -0.124 0.000 1.114 492 L CA 1.383 56.149 54.840 -0.122 0.000 0.777 492 L CB -0.203 41.720 42.059 -0.226 0.000 0.910 492 L HN 0.459 nan 8.230 nan 0.000 0.440 493 Q N -1.048 118.628 119.800 -0.207 0.000 2.245 493 Q HA -0.185 4.154 4.340 -0.002 0.000 0.201 493 Q C 1.815 177.743 176.000 -0.121 0.000 0.955 493 Q CA 1.035 56.717 55.803 -0.201 0.000 0.870 493 Q CB 0.167 28.732 28.738 -0.287 0.000 0.945 493 Q HN 0.599 nan 8.270 nan 0.000 0.461 494 E N 0.946 121.090 120.200 -0.095 0.000 2.001 494 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 494 E C 1.909 178.500 176.600 -0.014 0.000 0.994 494 E CA 0.652 57.018 56.400 -0.056 0.000 0.815 494 E CB 0.193 29.861 29.700 -0.053 0.000 0.770 494 E HN 0.125 nan 8.360 nan 0.000 0.453 495 R N -0.000 120.514 120.500 0.024 0.000 2.185 495 R HA -0.195 4.144 4.340 -0.002 0.000 0.247 495 R C 2.330 178.729 176.300 0.165 0.000 1.159 495 R CA 1.385 57.561 56.100 0.127 0.000 0.988 495 R CB -0.441 29.947 30.300 0.147 0.000 0.871 495 R HN 0.432 nan 8.270 nan 0.000 0.458 496 M N 0.586 120.193 119.600 0.012 0.000 2.064 496 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 496 M C 2.153 178.423 176.300 -0.049 0.000 1.073 496 M CA 1.798 57.014 55.300 -0.140 0.000 1.124 496 M CB -0.338 32.117 32.600 -0.242 0.000 1.326 496 M HN 0.036 nan 8.290 nan 0.000 0.410 497 K N 0.407 120.781 120.400 -0.045 0.000 2.103 497 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 497 K C 2.063 178.658 176.600 -0.010 0.000 1.048 497 K CA 1.420 57.687 56.287 -0.034 0.000 0.930 497 K CB -0.365 32.109 32.500 -0.043 0.000 0.716 497 K HN 0.305 nan 8.250 nan 0.000 0.444 498 A N 1.361 124.189 122.820 0.013 0.000 1.883 498 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 498 A C 1.403 178.948 177.584 -0.065 0.000 1.186 498 A CA 1.625 53.648 52.037 -0.024 0.000 0.624 498 A CB -0.761 18.237 19.000 -0.003 0.000 0.822 498 A HN 0.339 nan 8.150 nan 0.000 0.444 499 H N -1.030 118.033 119.070 -0.011 0.000 2.547 499 H HA 0.363 4.918 4.556 -0.002 0.000 0.274 499 H C 1.399 176.718 175.328 -0.015 0.000 1.024 499 H CA 0.471 56.523 56.048 0.005 0.000 1.155 499 H CB -0.316 29.483 29.762 0.063 0.000 1.344 499 H HN 0.674 nan 8.280 nan 0.000 0.598 500 G N 0.430 109.253 108.800 0.038 0.000 2.198 500 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 500 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 500 G C -0.156 174.741 174.900 -0.006 0.000 1.042 500 G CA 0.016 45.120 45.100 0.007 0.000 0.791 500 G HN 0.319 nan 8.290 nan 0.000 0.502 501 L N 0.243 121.448 121.223 -0.031 0.000 2.334 501 L HA 0.715 5.054 4.340 -0.002 0.000 0.275 501 L C 0.732 177.547 176.870 -0.091 0.000 1.036 501 L CA -0.713 54.073 54.840 -0.089 0.000 0.807 501 L CB 2.102 44.030 42.059 -0.218 0.000 1.231 501 L HN 0.189 nan 8.230 nan 0.000 0.438 502 S N 2.279 117.931 115.700 -0.081 0.000 2.423 502 S HA 0.361 4.830 4.470 -0.002 0.000 0.317 502 S C -1.843 172.716 174.600 -0.068 0.000 1.065 502 S CA -1.518 56.644 58.200 -0.063 0.000 1.111 502 S CB 1.092 64.268 63.200 -0.040 0.000 0.968 502 S HN 0.332 nan 8.310 nan 0.000 0.474 503 P HA -0.075 nan 4.420 nan 0.000 0.217 503 P C 0.931 178.221 177.300 -0.017 0.000 1.148 503 P CA 0.813 63.879 63.100 -0.057 0.000 0.828 503 P CB 0.179 31.839 31.700 -0.066 0.000 0.783 504 E N 0.081 120.271 120.200 -0.017 0.000 2.505 504 E HA -0.057 4.292 4.350 -0.002 0.000 0.197 504 E C -0.001 176.597 176.600 -0.003 0.000 1.111 504 E CA 0.382 56.779 56.400 -0.004 0.000 0.887 504 E CB -0.960 28.737 29.700 -0.005 0.000 0.913 504 E HN 0.526 nan 8.360 nan 0.000 0.517 505 D N -1.201 119.194 120.400 -0.008 0.000 2.253 505 D HA 0.086 4.724 4.640 -0.002 0.000 0.249 505 D C -1.440 174.864 176.300 0.006 0.000 1.049 505 D CA -1.656 52.339 54.000 -0.007 0.000 0.929 505 D CB 1.371 42.159 40.800 -0.019 0.000 1.176 505 D HN -0.272 nan 8.370 nan 0.000 0.437 506 P HA -0.243 nan 4.420 nan 0.000 0.214 506 P C 1.583 178.900 177.300 0.028 0.000 1.169 506 P CA 2.092 65.197 63.100 0.008 0.000 0.908 506 P CB -0.326 31.367 31.700 -0.011 0.000 0.791 507 G N -0.100 108.710 108.800 0.016 0.000 2.475 507 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.220 507 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.220 507 G C 1.469 176.455 174.900 0.144 0.000 1.125 507 G CA 0.556 45.692 45.100 0.060 0.000 0.755 507 G HN 0.197 nan 8.290 nan 0.000 0.565 508 L N -0.421 120.864 121.223 0.103 0.000 2.638 508 L HA 0.263 4.601 4.340 -0.002 0.000 0.232 508 L C 2.298 179.238 176.870 0.118 0.000 1.099 508 L CA 0.292 55.211 54.840 0.132 0.000 0.883 508 L CB -0.448 41.639 42.059 0.048 0.000 1.136 508 L HN 0.168 nan 8.230 nan 0.000 0.492 509 K N 1.102 121.546 120.400 0.074 0.000 1.972 509 K HA -0.242 4.076 4.320 -0.002 0.000 0.227 509 K C 1.535 178.156 176.600 0.036 0.000 1.046 509 K CA 2.468 58.784 56.287 0.048 0.000 1.013 509 K CB -0.244 32.278 32.500 0.036 0.000 0.741 509 K HN 0.252 nan 8.250 nan 0.000 0.446 510 D N -0.305 120.120 120.400 0.041 0.000 2.133 510 D HA -0.226 4.412 4.640 -0.002 0.000 0.192 510 D C 1.822 178.106 176.300 -0.025 0.000 1.001 510 D CA 1.533 55.538 54.000 0.008 0.000 0.844 510 D CB -0.472 40.354 40.800 0.044 0.000 0.944 510 D HN 0.315 nan 8.370 nan 0.000 0.447 511 Y N 0.830 121.083 120.300 -0.078 0.000 2.151 511 Y HA -0.320 4.229 4.550 -0.002 0.000 0.284 511 Y C 2.278 178.156 175.900 -0.036 0.000 1.166 511 Y CA 1.124 59.137 58.100 -0.145 0.000 1.163 511 Y CB -0.757 37.477 38.460 -0.376 0.000 0.974 511 Y HN 0.148 nan 8.280 nan 0.000 0.511 512 C N 0.563 119.803 119.300 -0.101 0.000 2.473 512 C HA -0.154 4.304 4.460 -0.002 0.000 0.279 512 C C 2.550 177.495 174.990 -0.075 0.000 1.250 512 C CA 1.673 60.676 59.018 -0.025 0.000 1.713 512 C CB -1.318 26.481 27.740 0.099 0.000 2.066 512 C HN 0.678 nan 8.230 nan 0.000 0.474 513 D N 0.288 120.565 120.400 -0.205 0.000 2.170 513 D HA -0.116 4.523 4.640 -0.002 0.000 0.193 513 D C 2.221 177.993 176.300 -0.879 0.000 1.004 513 D CA 1.821 55.532 54.000 -0.483 0.000 0.860 513 D CB -1.007 39.583 40.800 -0.350 0.000 0.931 513 D HN 0.664 nan 8.370 nan 0.000 0.448 514 G N -0.477 107.891 108.800 -0.721 0.000 2.485 514 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.221 514 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.221 514 G C 1.283 175.705 174.900 -0.798 0.000 1.115 514 G CA 0.398 45.002 45.100 -0.827 0.000 0.751 514 G HN 0.264 nan 8.290 nan 0.000 0.567 515 F N 1.364 121.048 119.950 -0.444 0.000 2.615 515 F HA 0.054 4.580 4.527 -0.002 0.000 0.297 515 F C 2.903 178.549 175.800 -0.258 0.000 1.124 515 F CA 0.903 58.756 58.000 -0.245 0.000 1.451 515 F CB 0.043 38.979 39.000 -0.107 0.000 1.103 515 F HN 0.217 nan 8.300 nan 0.000 0.569 516 S N -0.448 115.018 115.700 -0.390 0.000 2.423 516 S HA -0.224 4.244 4.470 -0.002 0.000 0.231 516 S C 1.541 176.136 174.600 -0.008 0.000 1.014 516 S CA 0.955 58.959 58.200 -0.327 0.000 0.965 516 S CB -0.954 61.927 63.200 -0.532 0.000 0.785 516 S HN 0.358 nan 8.310 nan 0.000 0.495 517 Y N 3.083 123.300 120.300 -0.138 0.000 2.584 517 Y HA 0.432 4.981 4.550 -0.002 0.000 0.317 517 Y C 1.601 177.457 175.900 -0.075 0.000 1.208 517 Y CA -0.768 57.269 58.100 -0.105 0.000 1.299 517 Y CB -1.383 37.003 38.460 -0.123 0.000 1.047 517 Y HN 0.521 nan 8.280 nan 0.000 0.506 518 G N -0.382 108.469 108.800 0.085 0.000 2.785 518 G HA2 0.032 3.990 3.960 -0.002 0.000 0.686 518 G HA3 0.032 3.990 3.960 -0.002 0.000 0.686 518 G C -1.131 173.793 174.900 0.039 0.000 1.155 518 G CA -1.098 44.043 45.100 0.068 0.000 0.760 518 G HN 0.628 nan 8.290 nan 0.000 0.624 519 C N 5.235 124.580 119.300 0.076 0.000 3.254 519 C HA 0.792 5.251 4.460 -0.002 0.000 0.405 519 C C -2.303 172.721 174.990 0.058 0.000 1.027 519 C CA -0.234 58.811 59.018 0.046 0.000 1.192 519 C CB 1.308 29.105 27.740 0.096 0.000 1.567 519 C HN 1.084 nan 8.230 nan 0.000 0.582 520 P HA 0.509 nan 4.420 nan 0.000 0.279 520 P C -2.899 174.199 177.300 -0.337 0.000 1.276 520 P CA -1.196 61.805 63.100 -0.165 0.000 0.801 520 P CB 0.356 31.964 31.700 -0.154 0.000 1.127 521 P HA 0.183 nan 4.420 nan 0.000 0.279 521 P C -1.078 175.977 177.300 -0.408 0.000 1.239 521 P CA 0.252 62.782 63.100 -0.950 0.000 0.789 521 P CB 0.015 31.099 31.700 -1.026 0.000 0.933 522 H N -0.077 118.955 119.070 -0.062 0.000 3.179 522 H HA 0.708 5.263 4.556 -0.002 0.000 0.331 522 H C -1.538 174.130 175.328 0.567 0.000 1.013 522 H CA -1.118 55.130 56.048 0.332 0.000 1.430 522 H CB 0.516 30.383 29.762 0.175 0.000 1.895 522 H HN 0.465 nan 8.280 nan 0.000 0.468 523 A N 2.774 126.002 122.820 0.680 0.000 2.295 523 A HA 0.895 5.213 4.320 -0.002 0.000 0.318 523 A C 0.435 178.261 177.584 0.402 0.000 1.134 523 A CA 0.047 52.349 52.037 0.441 0.000 0.827 523 A CB 1.012 20.224 19.000 0.353 0.000 1.136 523 A HN 1.119 nan 8.150 nan 0.000 0.493 524 G N -0.862 108.158 108.800 0.367 0.000 3.111 524 G HA2 0.755 4.714 3.960 -0.002 0.000 0.158 524 G HA3 0.755 4.714 3.960 -0.002 0.000 0.158 524 G C -0.051 175.027 174.900 0.295 0.000 1.161 524 G CA 0.038 45.333 45.100 0.325 0.000 1.025 524 G HN 2.281 nan 8.290 nan 0.000 0.619 525 G N -1.618 107.304 108.800 0.203 0.000 2.462 525 G HA2 0.541 4.500 3.960 -0.002 0.000 0.424 525 G HA3 0.541 4.500 3.960 -0.002 0.000 0.424 525 G C -0.036 174.933 174.900 0.115 0.000 1.573 525 G CA 0.149 45.331 45.100 0.138 0.000 0.913 525 G HN 1.492 nan 8.290 nan 0.000 0.672 526 G N -0.483 108.363 108.800 0.077 0.000 2.543 526 G HA2 0.863 4.822 3.960 -0.002 0.000 0.290 526 G HA3 0.863 4.822 3.960 -0.002 0.000 0.290 526 G C -0.061 174.865 174.900 0.044 0.000 1.310 526 G CA -0.673 44.470 45.100 0.073 0.000 1.025 526 G HN 1.065 nan 8.290 nan 0.000 0.502 527 I N -1.627 118.964 120.570 0.033 0.000 3.066 527 I HA 0.489 4.658 4.170 -0.002 0.000 0.307 527 I C -0.262 175.883 176.117 0.047 0.000 1.366 527 I CA -1.062 60.248 61.300 0.016 0.000 0.972 527 I CB 2.622 40.571 38.000 -0.086 0.000 1.307 527 I HN 0.729 nan 8.210 nan 0.000 0.470 528 G N 1.991 110.821 108.800 0.049 0.000 2.626 528 G HA2 0.485 4.444 3.960 -0.002 0.000 0.304 528 G HA3 0.485 4.444 3.960 -0.002 0.000 0.304 528 G C 0.294 175.192 174.900 -0.003 0.000 1.385 528 G CA -0.397 44.759 45.100 0.094 0.000 0.957 528 G HN 0.646 nan 8.290 nan 0.000 0.504 529 L N 1.634 122.846 121.223 -0.019 0.000 1.971 529 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 529 L C 2.809 179.617 176.870 -0.103 0.000 1.072 529 L CA 1.873 56.657 54.840 -0.093 0.000 0.758 529 L CB -0.003 42.011 42.059 -0.075 0.000 0.889 529 L HN 0.604 nan 8.230 nan 0.000 0.433 530 E N -0.281 119.873 120.200 -0.076 0.000 2.033 530 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 530 E C 2.167 178.615 176.600 -0.253 0.000 1.011 530 E CA 1.439 57.755 56.400 -0.140 0.000 0.815 530 E CB -0.230 29.412 29.700 -0.096 0.000 0.755 530 E HN 0.324 nan 8.360 nan 0.000 0.451 531 R N 0.368 120.708 120.500 -0.266 0.000 2.117 531 R HA -0.127 4.212 4.340 -0.002 0.000 0.243 531 R C 2.352 178.426 176.300 -0.375 0.000 1.143 531 R CA 1.275 57.103 56.100 -0.453 0.000 0.968 531 R CB -0.923 29.297 30.300 -0.135 0.000 0.863 531 R HN 0.169 nan 8.270 nan 0.000 0.444 532 V N 0.725 120.571 119.914 -0.113 0.000 2.343 532 V HA -0.180 3.938 4.120 -0.002 0.000 0.247 532 V C 2.545 178.616 176.094 -0.037 0.000 1.051 532 V CA 1.468 63.781 62.300 0.022 0.000 1.036 532 V CB -0.391 31.439 31.823 0.011 0.000 0.654 532 V HN 0.047 nan 8.190 nan 0.000 0.451 533 V N -0.555 119.266 119.914 -0.154 0.000 2.283 533 V HA -0.316 3.802 4.120 -0.002 0.000 0.243 533 V C 2.297 178.299 176.094 -0.154 0.000 1.039 533 V CA 2.416 64.621 62.300 -0.158 0.000 1.016 533 V CB -0.560 31.120 31.823 -0.239 0.000 0.650 533 V HN 0.537 nan 8.190 nan 0.000 0.449 534 M N 0.060 119.472 119.600 -0.313 0.000 2.226 534 M HA -0.282 4.196 4.480 -0.002 0.000 0.257 534 M C 1.967 178.125 176.300 -0.237 0.000 1.070 534 M CA 2.470 57.534 55.300 -0.393 0.000 1.087 534 M CB -0.373 31.807 32.600 -0.701 0.000 1.278 534 M HN 0.315 nan 8.290 nan 0.000 0.426 535 F N -1.179 118.842 119.950 0.117 0.000 2.451 535 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 535 F C 2.049 178.004 175.800 0.258 0.000 1.101 535 F CA 0.614 58.729 58.000 0.192 0.000 1.436 535 F CB -1.475 37.677 39.000 0.253 0.000 1.074 535 F HN 0.295 nan 8.300 nan 0.000 0.553 536 Y N 0.129 120.520 120.300 0.152 0.000 2.177 536 Y HA -0.030 4.519 4.550 -0.002 0.000 0.291 536 Y C 1.979 177.924 175.900 0.074 0.000 1.117 536 Y CA 1.336 59.472 58.100 0.061 0.000 1.114 536 Y CB -0.311 38.072 38.460 -0.129 0.000 1.017 536 Y HN -0.143 nan 8.280 nan 0.000 0.505 537 L N 0.577 121.842 121.223 0.069 0.000 2.492 537 L HA -0.008 4.330 4.340 -0.002 0.000 0.223 537 L C 0.620 177.479 176.870 -0.017 0.000 1.132 537 L CA 1.238 56.068 54.840 -0.017 0.000 0.850 537 L CB -1.156 40.874 42.059 -0.048 0.000 0.966 537 L HN 0.297 nan 8.230 nan 0.000 0.454 538 D N -1.316 119.105 120.400 0.034 0.000 2.945 538 D HA -0.207 4.432 4.640 -0.002 0.000 0.225 538 D C 1.162 177.466 176.300 0.006 0.000 1.158 538 D CA 0.248 54.294 54.000 0.076 0.000 0.805 538 D CB -0.828 40.019 40.800 0.078 0.000 1.098 538 D HN 0.077 nan 8.370 nan 0.000 0.426 539 L N 0.523 121.669 121.223 -0.127 0.000 2.556 539 L HA -0.133 4.206 4.340 -0.002 0.000 0.230 539 L C 1.858 178.673 176.870 -0.091 0.000 1.163 539 L CA 1.420 56.100 54.840 -0.267 0.000 0.819 539 L CB -0.429 41.399 42.059 -0.385 0.000 0.939 539 L HN 0.189 nan 8.230 nan 0.000 0.452 540 K N -0.419 120.008 120.400 0.045 0.000 3.274 540 K HA -0.273 4.045 4.320 -0.002 0.000 0.305 540 K C 0.188 176.893 176.600 0.174 0.000 1.225 540 K CA 1.135 57.507 56.287 0.142 0.000 0.904 540 K CB -2.255 30.309 32.500 0.107 0.000 1.227 540 K HN 0.698 nan 8.250 nan 0.000 0.453 541 N N -0.890 117.862 118.700 0.086 0.000 2.929 541 N HA 0.195 4.934 4.740 -0.002 0.000 0.245 541 N C 0.574 176.064 175.510 -0.034 0.000 1.081 541 N CA -0.316 52.783 53.050 0.081 0.000 1.048 541 N CB 0.783 39.323 38.487 0.088 0.000 1.629 541 N HN -0.014 nan 8.380 nan 0.000 0.598 542 I N 2.643 123.172 120.570 -0.069 0.000 2.185 542 I HA -0.281 3.887 4.170 -0.002 0.000 0.246 542 I C 2.170 178.245 176.117 -0.069 0.000 1.088 542 I CA 1.421 62.646 61.300 -0.125 0.000 1.347 542 I CB 0.043 37.953 38.000 -0.150 0.000 1.041 542 I HN 0.653 nan 8.210 nan 0.000 0.415 543 R N -0.233 120.257 120.500 -0.017 0.000 2.261 543 R HA -0.217 4.122 4.340 -0.002 0.000 0.236 543 R C 2.141 178.451 176.300 0.016 0.000 1.141 543 R CA 1.031 57.140 56.100 0.015 0.000 1.001 543 R CB -0.162 30.158 30.300 0.033 0.000 0.866 543 R HN 0.198 nan 8.270 nan 0.000 0.468 544 R N -0.235 120.243 120.500 -0.036 0.000 2.090 544 R HA 0.082 4.421 4.340 -0.002 0.000 0.228 544 R C 1.139 177.358 176.300 -0.135 0.000 1.110 544 R CA 1.345 57.400 56.100 -0.075 0.000 0.973 544 R CB -0.138 30.056 30.300 -0.176 0.000 0.869 544 R HN 0.129 nan 8.270 nan 0.000 0.440 545 A N -0.071 122.639 122.820 -0.184 0.000 2.579 545 A HA 0.299 4.617 4.320 -0.002 0.000 0.273 545 A C -0.243 177.297 177.584 -0.072 0.000 1.363 545 A CA 0.280 52.140 52.037 -0.294 0.000 0.953 545 A CB -0.330 18.493 19.000 -0.295 0.000 1.034 545 A HN 0.125 nan 8.150 nan 0.000 0.536 546 S N -0.790 115.048 115.700 0.229 0.000 2.626 546 S HA 0.369 4.838 4.470 -0.002 0.000 0.275 546 S C 0.481 175.277 174.600 0.327 0.000 1.175 546 S CA -0.640 57.782 58.200 0.370 0.000 0.982 546 S CB 0.131 63.422 63.200 0.153 0.000 1.093 546 S HN 0.244 nan 8.310 nan 0.000 0.472 547 L N 2.254 123.532 121.223 0.091 0.000 2.151 547 L HA -0.019 4.319 4.340 -0.002 0.000 0.215 547 L C 0.289 176.961 176.870 -0.330 0.000 1.084 547 L CA 1.665 56.288 54.840 -0.363 0.000 0.764 547 L CB -0.487 41.371 42.059 -0.336 0.000 0.891 547 L HN 0.738 nan 8.230 nan 0.000 0.435 548 F N -1.782 118.137 119.950 -0.051 0.000 2.470 548 F HA 0.267 4.793 4.527 -0.002 0.000 0.383 548 F C -2.076 173.710 175.800 -0.024 0.000 1.510 548 F CA -1.999 55.975 58.000 -0.043 0.000 1.085 548 F CB -0.237 38.725 39.000 -0.064 0.000 1.466 548 F HN -0.165 nan 8.300 nan 0.000 0.517 549 P HA -0.078 nan 4.420 nan 0.000 0.270 549 P C -0.503 176.842 177.300 0.075 0.000 1.181 549 P CA 0.547 63.700 63.100 0.089 0.000 0.767 549 P CB 0.989 32.730 31.700 0.068 0.000 0.799 550 R N 1.482 122.017 120.500 0.057 0.000 2.673 550 R HA 0.543 4.881 4.340 -0.002 0.000 0.281 550 R C -0.529 175.812 176.300 0.068 0.000 0.991 550 R CA -0.724 55.403 56.100 0.046 0.000 0.896 550 R CB 1.909 32.213 30.300 0.006 0.000 1.201 550 R HN 0.550 nan 8.270 nan 0.000 0.457 551 D N 0.522 120.966 120.400 0.073 0.000 2.626 551 D HA 0.312 4.951 4.640 -0.002 0.000 0.278 551 D C -2.376 173.984 176.300 0.100 0.000 1.211 551 D CA -1.781 52.276 54.000 0.095 0.000 0.903 551 D CB 1.090 41.940 40.800 0.083 0.000 1.408 551 D HN 0.031 nan 8.370 nan 0.000 0.454 552 P HA -0.130 nan 4.420 nan 0.000 0.219 552 P C 0.430 177.780 177.300 0.083 0.000 1.144 552 P CA 1.548 64.716 63.100 0.113 0.000 0.806 552 P CB 0.184 31.945 31.700 0.101 0.000 0.771 553 K N -2.382 118.058 120.400 0.067 0.000 2.370 553 K HA 0.140 4.458 4.320 -0.002 0.000 0.194 553 K C 0.896 177.521 176.600 0.041 0.000 1.070 553 K CA 0.078 56.395 56.287 0.050 0.000 0.998 553 K CB 0.392 32.918 32.500 0.044 0.000 0.911 553 K HN -0.097 nan 8.250 nan 0.000 0.533 554 R N 1.348 121.875 120.500 0.044 0.000 2.215 554 R HA 0.334 4.673 4.340 -0.002 0.000 0.337 554 R C -0.714 175.603 176.300 0.028 0.000 1.010 554 R CA -0.030 56.090 56.100 0.034 0.000 0.871 554 R CB 0.234 30.556 30.300 0.038 0.000 1.134 554 R HN 0.044 nan 8.270 nan 0.000 0.477 555 L N 4.337 125.569 121.223 0.016 0.000 3.193 555 L HA 0.431 4.769 4.340 -0.002 0.000 0.305 555 L C -0.674 176.194 176.870 -0.003 0.000 1.299 555 L CA -0.359 54.481 54.840 -0.000 0.000 0.904 555 L CB 0.507 42.562 42.059 -0.007 0.000 1.331 555 L HN 0.522 nan 8.230 nan 0.000 0.588 556 R N 1.068 121.576 120.500 0.014 0.000 2.907 556 R HA 0.339 4.677 4.340 -0.002 0.000 0.246 556 R C -2.947 173.376 176.300 0.038 0.000 1.082 556 R CA -0.538 55.571 56.100 0.015 0.000 1.003 556 R CB 1.721 32.019 30.300 -0.005 0.000 1.261 556 R HN -0.180 nan 8.270 nan 0.000 0.474 557 P HA 0.000 nan 4.420 nan 0.000 0.216 557 P CA 0.000 63.173 63.100 0.121 0.000 0.800 557 P CB 0.000 31.800 31.700 0.167 0.000 0.726