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 1plr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQc KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RcDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MITKETIKFV ADGDIGSGSV IIKPFVDMEH PETSIKLEMD DATA SEQUENCE QPVDLTFGAK YLLDIIKGSS LSDRVGIRLS SEAPALFQFD LKSGFLQFFL DATA SEQUENCE APKFNDEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 2.215 123.369 121.223 -0.115 0.000 2.643 2 L HA 0.794 4.864 4.340 -0.450 0.000 0.257 2 L C -2.106 174.648 176.870 -0.194 0.000 0.922 2 L CA 0.168 54.894 54.840 -0.191 0.000 0.909 2 L CB 2.106 44.082 42.059 -0.138 0.000 1.424 2 L HN 0.860 nan 8.230 nan 0.000 0.422 3 E N 3.935 123.960 120.200 -0.293 0.000 2.404 3 E HA 0.784 4.864 4.350 -0.450 0.000 0.298 3 E C -2.065 174.336 176.600 -0.332 0.000 0.908 3 E CA -0.062 56.198 56.400 -0.234 0.000 0.808 3 E CB 1.410 31.004 29.700 -0.177 0.000 1.380 3 E HN 0.968 nan 8.360 nan 0.000 0.392 4 A N 4.357 127.018 122.820 -0.265 0.000 2.398 4 A HA 0.744 4.795 4.320 -0.450 0.000 0.301 4 A C -1.336 176.187 177.584 -0.102 0.000 1.041 4 A CA -0.903 50.982 52.037 -0.254 0.000 0.711 4 A CB 1.133 19.904 19.000 -0.381 0.000 1.240 4 A HN 0.505 nan 8.150 nan 0.000 0.420 5 K N 1.449 121.834 120.400 -0.026 0.000 2.443 5 K HA 0.775 4.825 4.320 -0.450 0.000 0.252 5 K C -1.592 174.991 176.600 -0.029 0.000 0.933 5 K CA -0.467 55.814 56.287 -0.009 0.000 0.792 5 K CB 1.255 33.776 32.500 0.035 0.000 1.185 5 K HN 0.290 nan 8.250 nan 0.000 0.425 6 F N 1.363 121.364 119.950 0.085 0.000 2.378 6 F HA 0.264 4.524 4.527 -0.446 0.000 0.325 6 F C 1.828 177.649 175.800 0.035 0.000 1.097 6 F CA -0.717 57.282 58.000 -0.000 0.000 1.079 6 F CB 1.237 40.195 39.000 -0.070 0.000 1.240 6 F HN 0.837 nan 8.300 nan 0.000 0.519 7 E N 0.653 120.977 120.200 0.207 0.000 2.006 7 E HA -0.101 3.979 4.350 -0.450 0.000 0.192 7 E C -0.161 176.527 176.600 0.146 0.000 0.993 7 E CA 1.320 57.804 56.400 0.140 0.000 0.808 7 E CB -0.004 29.756 29.700 0.100 0.000 0.764 7 E HN 0.456 nan 8.360 nan 0.000 0.449 8 E N -0.070 120.210 120.200 0.133 0.000 2.156 8 E HA 0.320 4.400 4.350 -0.450 0.000 0.279 8 E C 0.115 176.775 176.600 0.100 0.000 0.965 8 E CA 0.207 56.669 56.400 0.103 0.000 0.789 8 E CB 1.613 31.352 29.700 0.064 0.000 1.098 8 E HN 0.341 nan 8.360 nan 0.000 0.397 9 A N 3.001 125.895 122.820 0.123 0.000 2.125 9 A HA -0.179 3.872 4.320 -0.450 0.000 0.219 9 A C 2.047 179.639 177.584 0.013 0.000 1.156 9 A CA 1.555 53.656 52.037 0.107 0.000 0.671 9 A CB -0.411 18.759 19.000 0.284 0.000 0.794 9 A HN 0.604 nan 8.150 nan 0.000 0.459 10 S N 0.529 116.235 115.700 0.011 0.000 2.359 10 S HA -0.256 3.944 4.470 -0.450 0.000 0.223 10 S C 1.833 176.389 174.600 -0.073 0.000 1.039 10 S CA 1.458 59.642 58.200 -0.027 0.000 1.042 10 S CB -0.946 62.247 63.200 -0.012 0.000 0.915 10 S HN 0.677 nan 8.310 nan 0.000 0.439 11 L N 0.857 122.037 121.223 -0.073 0.000 2.034 11 L HA -0.126 3.944 4.340 -0.450 0.000 0.217 11 L C 2.133 178.917 176.870 -0.144 0.000 1.077 11 L CA 1.970 56.757 54.840 -0.088 0.000 0.769 11 L CB -1.164 40.864 42.059 -0.052 0.000 0.890 11 L HN 0.302 nan 8.230 nan 0.000 0.435 12 F N 0.328 119.934 119.950 -0.574 0.000 2.206 12 F HA -0.096 4.164 4.527 -0.446 0.000 0.298 12 F C 2.502 178.135 175.800 -0.278 0.000 1.090 12 F CA 1.827 59.464 58.000 -0.605 0.000 1.323 12 F CB -0.412 37.895 39.000 -1.154 0.000 1.028 12 F HN 0.180 nan 8.300 nan 0.000 0.492 13 K N -0.118 120.113 120.400 -0.282 0.000 2.288 13 K HA -0.093 3.957 4.320 -0.450 0.000 0.201 13 K C 2.251 178.711 176.600 -0.233 0.000 1.048 13 K CA 0.659 56.774 56.287 -0.287 0.000 0.956 13 K CB 0.075 32.490 32.500 -0.142 0.000 0.746 13 K HN 0.184 nan 8.250 nan 0.000 0.461 14 R N 0.374 120.776 120.500 -0.164 0.000 2.057 14 R HA -0.028 4.043 4.340 -0.450 0.000 0.229 14 R C 2.344 178.587 176.300 -0.095 0.000 1.136 14 R CA 1.259 57.294 56.100 -0.109 0.000 0.952 14 R CB -0.487 29.774 30.300 -0.064 0.000 0.848 14 R HN 0.209 nan 8.270 nan 0.000 0.430 15 I N 1.320 121.851 120.570 -0.064 0.000 2.069 15 I HA -0.320 3.580 4.170 -0.450 0.000 0.237 15 I C 2.338 178.479 176.117 0.039 0.000 1.053 15 I CA 1.312 62.643 61.300 0.051 0.000 1.311 15 I CB -0.410 37.678 38.000 0.145 0.000 1.030 15 I HN 0.107 nan 8.210 nan 0.000 0.398 16 I N 0.760 121.188 120.570 -0.236 0.000 2.399 16 I HA -0.290 3.610 4.170 -0.450 0.000 0.254 16 I C 1.974 177.790 176.117 -0.502 0.000 1.146 16 I CA 1.658 62.641 61.300 -0.529 0.000 1.412 16 I CB -1.429 36.145 38.000 -0.710 0.000 1.076 16 I HN 0.306 nan 8.210 nan 0.000 0.432 17 D N 0.747 120.978 120.400 -0.282 0.000 2.224 17 D HA -0.067 4.303 4.640 -0.450 0.000 0.205 17 D C 2.302 178.540 176.300 -0.104 0.000 0.965 17 D CA 1.204 55.082 54.000 -0.203 0.000 0.852 17 D CB -0.386 40.322 40.800 -0.152 0.000 0.947 17 D HN 0.350 nan 8.370 nan 0.000 0.494 18 G N 0.525 109.328 108.800 0.005 0.000 2.450 18 G HA2 -0.244 3.446 3.960 -0.450 0.000 0.220 18 G HA3 -0.244 3.446 3.960 -0.450 0.000 0.220 18 G C 1.110 176.264 174.900 0.424 0.000 1.130 18 G CA 1.094 46.312 45.100 0.198 0.000 0.760 18 G HN 0.421 nan 8.290 nan 0.000 0.557 19 F N -0.854 119.156 119.950 0.100 0.000 2.784 19 F HA 0.480 4.737 4.527 -0.451 0.000 0.323 19 F C 0.677 176.529 175.800 0.087 0.000 1.085 19 F CA -1.375 56.715 58.000 0.150 0.000 1.196 19 F CB -0.260 38.778 39.000 0.063 0.000 1.053 19 F HN -0.144 nan 8.300 nan 0.000 0.578 20 K N 2.638 122.828 120.400 -0.350 0.000 2.419 20 K HA 0.079 4.130 4.320 -0.450 0.000 0.282 20 K C -0.588 175.960 176.600 -0.086 0.000 1.056 20 K CA 1.048 57.169 56.287 -0.277 0.000 1.035 20 K CB 0.148 32.452 32.500 -0.326 0.000 0.921 20 K HN 0.443 nan 8.250 nan 0.000 0.472 21 D N 1.317 121.707 120.400 -0.017 0.000 1.598 21 D HA -0.174 4.197 4.640 -0.450 0.000 0.258 21 D C 0.928 177.263 176.300 0.058 0.000 0.571 21 D CA 1.210 55.216 54.000 0.009 0.000 1.076 21 D CB -1.276 39.524 40.800 -0.001 0.000 1.466 21 D HN 0.724 nan 8.370 nan 0.000 0.800 22 C N 1.383 120.765 119.300 0.137 0.000 2.791 22 C HA 0.695 4.886 4.460 -0.450 0.000 0.270 22 C C 0.695 175.809 174.990 0.208 0.000 1.257 22 C CA 0.018 59.145 59.018 0.180 0.000 1.699 22 C CB -0.937 26.956 27.740 0.255 0.000 1.904 22 C HN 0.228 nan 8.230 nan 0.000 0.603 23 V N -2.525 117.503 119.914 0.189 0.000 2.971 23 V HA 0.448 4.298 4.120 -0.450 0.000 0.309 23 V C 0.306 176.481 176.094 0.135 0.000 1.130 23 V CA -0.317 62.094 62.300 0.184 0.000 0.964 23 V CB 1.604 33.573 31.823 0.243 0.000 1.029 23 V HN 0.225 nan 8.190 nan 0.000 0.427 24 Q N 1.281 121.152 119.800 0.120 0.000 2.163 24 Q HA 0.321 4.392 4.340 -0.450 0.000 0.198 24 Q C -0.117 175.942 176.000 0.099 0.000 0.954 24 Q CA 1.048 56.906 55.803 0.091 0.000 0.851 24 Q CB 0.323 29.110 28.738 0.080 0.000 0.928 24 Q HN 0.776 nan 8.270 nan 0.000 0.459 25 L N -0.780 120.520 121.223 0.129 0.000 2.327 25 L HA 0.605 4.675 4.340 -0.450 0.000 0.258 25 L C -1.122 175.872 176.870 0.206 0.000 1.024 25 L CA -0.915 54.014 54.840 0.148 0.000 0.825 25 L CB 2.414 44.552 42.059 0.132 0.000 1.386 25 L HN -0.256 nan 8.230 nan 0.000 0.417 26 V N 0.936 121.003 119.914 0.255 0.000 2.733 26 V HA 0.446 4.296 4.120 -0.450 0.000 0.306 26 V C -1.444 174.868 176.094 0.363 0.000 1.084 26 V CA -0.370 62.132 62.300 0.336 0.000 0.905 26 V CB 2.224 34.380 31.823 0.556 0.000 1.010 26 V HN 0.821 nan 8.190 nan 0.000 0.424 27 N N 5.130 124.014 118.700 0.306 0.000 2.589 27 N HA 0.482 4.952 4.740 -0.450 0.000 0.232 27 N C -1.037 174.719 175.510 0.410 0.000 1.015 27 N CA -0.367 52.916 53.050 0.388 0.000 0.931 27 N CB 0.448 39.234 38.487 0.498 0.000 1.150 27 N HN 0.527 nan 8.380 nan 0.000 0.512 28 F N 1.838 121.935 119.950 0.245 0.000 2.378 28 F HA 0.341 4.596 4.527 -0.453 0.000 0.319 28 F C 0.553 176.499 175.800 0.242 0.000 1.155 28 F CA 0.138 58.276 58.000 0.230 0.000 1.157 28 F CB 1.218 40.344 39.000 0.210 0.000 1.252 28 F HN 0.444 nan 8.300 nan 0.000 0.550 29 Q N 1.741 121.717 119.800 0.294 0.000 2.518 29 Q HA 0.459 4.529 4.340 -0.450 0.000 0.254 29 Q C -1.897 174.208 176.000 0.175 0.000 0.962 29 Q CA -0.939 55.003 55.803 0.232 0.000 0.982 29 Q CB 1.051 29.931 28.738 0.237 0.000 1.516 29 Q HN 0.830 nan 8.270 nan 0.000 0.426 30 c N 1.657 120.339 118.600 0.137 0.000 2.341 30 c HA 0.906 5.207 4.570 -0.450 0.000 0.338 30 c C -0.549 173.591 174.090 0.084 0.000 1.257 30 c CA -0.498 55.903 56.329 0.119 0.000 1.883 30 c CB 0.481 43.031 42.510 0.067 0.000 2.334 30 c HN 0.895 nan 8.230 nan 0.000 0.524 31 K N 1.738 122.198 120.400 0.101 0.000 2.350 31 K HA 0.407 4.457 4.320 -0.450 0.000 0.241 31 K C 0.448 177.100 176.600 0.086 0.000 0.994 31 K CA -0.535 55.791 56.287 0.064 0.000 0.839 31 K CB 1.572 34.103 32.500 0.052 0.000 1.244 31 K HN 0.599 nan 8.250 nan 0.000 0.443 32 E N 1.027 121.252 120.200 0.041 0.000 2.171 32 E HA -0.246 3.834 4.350 -0.450 0.000 0.197 32 E C 0.655 177.289 176.600 0.057 0.000 0.997 32 E CA 2.054 58.483 56.400 0.048 0.000 0.810 32 E CB -0.209 29.488 29.700 -0.005 0.000 0.738 32 E HN 0.676 nan 8.360 nan 0.000 0.467 33 D N -1.552 118.853 120.400 0.008 0.000 2.328 33 D HA 0.228 4.598 4.640 -0.450 0.000 0.221 33 D C 0.801 177.014 176.300 -0.146 0.000 1.072 33 D CA 0.448 54.417 54.000 -0.052 0.000 0.850 33 D CB 0.616 41.400 40.800 -0.027 0.000 0.922 33 D HN 0.180 nan 8.370 nan 0.000 0.516 34 G N -0.480 108.219 108.800 -0.168 0.000 2.339 34 G HA2 0.180 3.871 3.960 -0.450 0.000 0.275 34 G HA3 0.180 3.871 3.960 -0.450 0.000 0.275 34 G C -1.753 173.141 174.900 -0.009 0.000 1.323 34 G CA -0.914 44.002 45.100 -0.306 0.000 0.927 34 G HN 0.115 nan 8.290 nan 0.000 0.486 35 I N 0.779 121.388 120.570 0.064 0.000 2.530 35 I HA 0.670 4.570 4.170 -0.450 0.000 0.297 35 I C -0.155 175.971 176.117 0.016 0.000 1.011 35 I CA -0.913 60.478 61.300 0.153 0.000 1.107 35 I CB 1.746 39.953 38.000 0.345 0.000 1.285 35 I HN 0.729 nan 8.210 nan 0.000 0.436 36 I N 2.773 123.312 120.570 -0.052 0.000 3.191 36 I HA 1.019 4.920 4.170 -0.450 0.000 0.313 36 I C -0.751 175.169 176.117 -0.329 0.000 1.193 36 I CA -0.574 60.619 61.300 -0.179 0.000 0.968 36 I CB 2.144 40.087 38.000 -0.095 0.000 1.262 36 I HN 0.606 nan 8.210 nan 0.000 0.456 37 A N 1.859 124.411 122.820 -0.447 0.000 2.601 37 A HA 0.861 4.912 4.320 -0.450 0.000 0.291 37 A C -1.664 175.589 177.584 -0.551 0.000 1.075 37 A CA -0.493 51.198 52.037 -0.577 0.000 0.671 37 A CB 1.852 20.239 19.000 -1.022 0.000 1.277 37 A HN 0.963 nan 8.150 nan 0.000 0.417 38 Q N -0.390 119.085 119.800 -0.542 0.000 2.435 38 Q HA 0.707 4.777 4.340 -0.450 0.000 0.282 38 Q C -1.481 174.385 176.000 -0.223 0.000 1.020 38 Q CA -0.355 55.164 55.803 -0.472 0.000 0.820 38 Q CB 2.384 30.661 28.738 -0.768 0.000 1.436 38 Q HN 2.044 nan 8.270 nan 0.000 0.395 39 A N 1.540 124.292 122.820 -0.113 0.000 2.606 39 A HA 0.812 4.862 4.320 -0.450 0.000 0.293 39 A C -1.724 175.895 177.584 0.059 0.000 1.082 39 A CA -0.443 51.613 52.037 0.032 0.000 0.685 39 A CB 1.996 21.076 19.000 0.133 0.000 1.284 39 A HN 0.394 nan 8.150 nan 0.000 0.408 40 V N 2.342 122.314 119.914 0.097 0.000 2.733 40 V HA 0.413 4.264 4.120 -0.450 0.000 0.306 40 V C -1.025 175.143 176.094 0.123 0.000 1.084 40 V CA -0.890 61.473 62.300 0.105 0.000 0.905 40 V CB 1.996 33.869 31.823 0.083 0.000 1.010 40 V HN 1.072 nan 8.190 nan 0.000 0.424 41 D N 1.563 122.048 120.400 0.142 0.000 2.360 41 D HA 0.079 4.449 4.640 -0.450 0.000 0.242 41 D C 0.489 176.860 176.300 0.118 0.000 1.184 41 D CA -0.378 53.712 54.000 0.151 0.000 0.930 41 D CB 0.930 41.855 40.800 0.208 0.000 1.161 41 D HN 0.609 nan 8.370 nan 0.000 0.447 42 D N -0.207 120.260 120.400 0.112 0.000 2.178 42 D HA -0.139 4.231 4.640 -0.450 0.000 0.201 42 D C 1.611 177.963 176.300 0.086 0.000 0.980 42 D CA 1.254 55.308 54.000 0.090 0.000 0.842 42 D CB -0.126 40.723 40.800 0.082 0.000 0.948 42 D HN 0.274 nan 8.370 nan 0.000 0.472 43 S N 0.156 115.922 115.700 0.110 0.000 2.500 43 S HA -0.096 4.104 4.470 -0.450 0.000 0.239 43 S C 0.917 175.545 174.600 0.048 0.000 0.989 43 S CA 0.180 58.441 58.200 0.102 0.000 0.951 43 S CB -0.119 63.197 63.200 0.193 0.000 0.759 43 S HN 0.163 nan 8.310 nan 0.000 0.523 44 R N 0.014 120.545 120.500 0.052 0.000 3.741 44 R HA -0.154 3.916 4.340 -0.450 0.000 0.292 44 R C 0.709 177.003 176.300 -0.011 0.000 1.176 44 R CA 0.992 57.111 56.100 0.030 0.000 0.794 44 R CB -2.364 27.956 30.300 0.033 0.000 1.213 44 R HN 0.580 nan 8.270 nan 0.000 0.494 45 V N -3.330 116.550 119.914 -0.056 0.000 3.556 45 V HA 0.389 4.239 4.120 -0.450 0.000 0.287 45 V C 0.526 176.586 176.094 -0.057 0.000 1.422 45 V CA 0.175 62.402 62.300 -0.121 0.000 1.038 45 V CB 0.700 32.342 31.823 -0.303 0.000 0.850 45 V HN 0.067 nan 8.190 nan 0.000 0.437 46 L N 1.602 122.839 121.223 0.023 0.000 2.349 46 L HA 0.766 4.836 4.340 -0.450 0.000 0.278 46 L C -1.045 175.937 176.870 0.187 0.000 0.996 46 L CA -0.670 54.255 54.840 0.143 0.000 0.825 46 L CB 1.872 44.060 42.059 0.216 0.000 1.243 46 L HN 0.304 nan 8.230 nan 0.000 0.412 47 L N 5.380 126.752 121.223 0.248 0.000 2.341 47 L HA 0.705 4.775 4.340 -0.450 0.000 0.278 47 L C -1.168 175.829 176.870 0.212 0.000 1.005 47 L CA -0.418 54.553 54.840 0.220 0.000 0.818 47 L CB 2.000 44.200 42.059 0.236 0.000 1.259 47 L HN 0.393 nan 8.230 nan 0.000 0.418 48 V N 3.699 123.636 119.914 0.038 0.000 2.384 48 V HA 0.552 4.402 4.120 -0.450 0.000 0.287 48 V C -0.191 175.747 176.094 -0.258 0.000 1.020 48 V CA -0.368 61.800 62.300 -0.220 0.000 0.850 48 V CB 1.472 33.094 31.823 -0.335 0.000 0.987 48 V HN 0.777 nan 8.190 nan 0.000 0.436 49 S N 5.126 120.685 115.700 -0.235 0.000 2.605 49 S HA 0.785 4.986 4.470 -0.450 0.000 0.308 49 S C -1.132 173.350 174.600 -0.197 0.000 1.113 49 S CA -0.451 57.671 58.200 -0.130 0.000 1.049 49 S CB 1.156 64.472 63.200 0.194 0.000 1.001 49 S HN 0.611 nan 8.310 nan 0.000 0.480 50 L N 3.974 124.993 121.223 -0.340 0.000 2.341 50 L HA 0.813 4.883 4.340 -0.450 0.000 0.267 50 L C -0.847 175.731 176.870 -0.486 0.000 1.009 50 L CA -0.167 54.428 54.840 -0.407 0.000 0.819 50 L CB 1.970 43.767 42.059 -0.436 0.000 1.323 50 L HN 0.780 nan 8.230 nan 0.000 0.425 51 E N 3.969 123.784 120.200 -0.642 0.000 2.307 51 E HA 0.444 4.524 4.350 -0.450 0.000 0.280 51 E C -1.903 174.487 176.600 -0.350 0.000 0.900 51 E CA -0.404 55.647 56.400 -0.581 0.000 0.790 51 E CB 1.289 30.405 29.700 -0.972 0.000 1.261 51 E HN 0.669 nan 8.360 nan 0.000 0.405 52 I N 3.976 124.480 120.570 -0.110 0.000 2.382 52 I HA 0.400 4.300 4.170 -0.450 0.000 0.285 52 I C 0.858 177.013 176.117 0.064 0.000 1.007 52 I CA -0.858 60.442 61.300 0.001 0.000 1.142 52 I CB 1.610 39.675 38.000 0.110 0.000 1.289 52 I HN 0.578 nan 8.210 nan 0.000 0.453 53 G N 4.066 112.868 108.800 0.004 0.000 2.667 53 G HA2 0.284 3.975 3.960 -0.450 0.000 0.250 53 G HA3 0.284 3.975 3.960 -0.450 0.000 0.250 53 G C 1.054 175.983 174.900 0.048 0.000 1.212 53 G CA -0.516 44.580 45.100 -0.006 0.000 0.874 53 G HN 0.448 nan 8.290 nan 0.000 0.561 54 V N 0.435 120.273 119.914 -0.126 0.000 2.407 54 V HA -0.178 3.672 4.120 -0.450 0.000 0.248 54 V C 2.548 178.672 176.094 0.050 0.000 1.055 54 V CA 2.363 64.524 62.300 -0.231 0.000 1.049 54 V CB -0.935 30.724 31.823 -0.272 0.000 0.662 54 V HN 0.819 nan 8.190 nan 0.000 0.455 55 E N 1.222 121.433 120.200 0.018 0.000 2.284 55 E HA -0.205 3.876 4.350 -0.450 0.000 0.200 55 E C 1.891 178.517 176.600 0.043 0.000 1.008 55 E CA 1.371 57.789 56.400 0.031 0.000 0.829 55 E CB -0.339 29.371 29.700 0.018 0.000 0.744 55 E HN 0.664 nan 8.360 nan 0.000 0.491 56 A N -0.023 122.820 122.820 0.039 0.000 2.308 56 A HA 0.215 4.265 4.320 -0.450 0.000 0.217 56 A C -0.128 177.352 177.584 -0.173 0.000 1.216 56 A CA -0.167 51.825 52.037 -0.074 0.000 0.864 56 A CB 0.150 19.056 19.000 -0.158 0.000 0.902 56 A HN 0.049 nan 8.150 nan 0.000 0.499 57 F N -1.342 118.544 119.950 -0.105 0.000 2.522 57 F HA 0.420 4.684 4.527 -0.438 0.000 0.324 57 F C 1.177 176.939 175.800 -0.063 0.000 1.077 57 F CA -0.786 57.125 58.000 -0.148 0.000 0.944 57 F CB 1.766 40.642 39.000 -0.207 0.000 1.175 57 F HN 0.128 nan 8.300 nan 0.000 0.468 58 Q N 0.745 120.635 119.800 0.150 0.000 2.432 58 Q HA 0.038 4.108 4.340 -0.450 0.000 0.205 58 Q C -0.220 175.830 176.000 0.084 0.000 0.945 58 Q CA 0.878 56.739 55.803 0.097 0.000 0.924 58 Q CB 0.477 29.263 28.738 0.080 0.000 1.016 58 Q HN 0.734 nan 8.270 nan 0.000 0.503 59 E N -1.034 119.226 120.200 0.101 0.000 2.378 59 E HA 0.228 4.309 4.350 -0.450 0.000 0.283 59 E C -2.154 174.471 176.600 0.042 0.000 0.979 59 E CA -0.763 55.665 56.400 0.048 0.000 0.795 59 E CB 1.391 31.098 29.700 0.012 0.000 1.221 59 E HN 0.122 nan 8.360 nan 0.000 0.428 60 Y N 3.382 123.566 120.300 -0.192 0.000 2.333 60 Y HA 0.342 4.621 4.550 -0.452 0.000 0.319 60 Y C -1.819 173.931 175.900 -0.250 0.000 1.200 60 Y CA -0.476 57.416 58.100 -0.348 0.000 1.084 60 Y CB 1.013 39.161 38.460 -0.520 0.000 1.268 60 Y HN 0.614 nan 8.280 nan 0.000 0.422 61 R N 4.246 124.335 120.500 -0.685 0.000 2.512 61 R HA 0.651 4.722 4.340 -0.450 0.000 0.291 61 R C -1.885 174.097 176.300 -0.529 0.000 1.097 61 R CA -0.750 55.079 56.100 -0.451 0.000 0.940 61 R CB 0.874 31.040 30.300 -0.224 0.000 1.198 61 R HN 0.683 nan 8.270 nan 0.000 0.429 62 c N 4.179 122.517 118.600 -0.437 0.000 3.276 62 c HA 0.302 4.602 4.570 -0.450 0.000 0.226 62 c C 0.491 174.476 174.090 -0.175 0.000 1.502 62 c CA -0.603 55.544 56.329 -0.304 0.000 1.488 62 c CB -0.524 41.814 42.510 -0.286 0.000 2.014 62 c HN 0.921 nan 8.230 nan 0.000 0.492 63 D N 1.077 121.383 120.400 -0.157 0.000 2.411 63 D HA -0.041 4.329 4.640 -0.450 0.000 0.226 63 D C -0.148 175.947 176.300 -0.342 0.000 0.988 63 D CA 1.322 55.211 54.000 -0.185 0.000 0.938 63 D CB -0.089 40.653 40.800 -0.097 0.000 0.883 63 D HN 0.784 nan 8.370 nan 0.000 0.525 64 H N -1.739 117.299 119.070 -0.054 0.000 3.361 64 H HA 0.126 4.673 4.556 -0.016 0.000 0.386 64 H C -2.519 172.790 175.328 -0.031 0.000 1.599 64 H CA -1.048 54.978 56.048 -0.036 0.000 1.641 64 H CB 0.735 30.477 29.762 -0.033 0.000 2.241 64 H HN -0.197 nan 8.280 nan 0.000 0.639 65 P HA -0.201 nan 4.420 nan 0.000 0.200 65 P C -0.417 176.910 177.300 0.045 0.000 0.924 65 P CA 0.679 63.801 63.100 0.037 0.000 1.021 65 P CB -0.005 31.713 31.700 0.030 0.000 1.047 66 V N 4.369 124.308 119.914 0.041 0.000 2.368 66 V HA 0.204 4.054 4.120 -0.450 0.000 0.266 66 V C 0.378 176.513 176.094 0.068 0.000 1.045 66 V CA 0.027 62.353 62.300 0.044 0.000 0.899 66 V CB 1.103 32.944 31.823 0.030 0.000 1.006 66 V HN 0.352 nan 8.190 nan 0.000 0.470 67 T N 8.704 123.293 114.554 0.059 0.000 2.806 67 T HA 0.595 4.676 4.350 -0.450 0.000 0.290 67 T C -0.789 173.980 174.700 0.115 0.000 0.966 67 T CA -0.590 61.562 62.100 0.087 0.000 1.060 67 T CB 0.230 69.106 68.868 0.014 0.000 0.927 67 T HN 0.665 nan 8.240 nan 0.000 0.485 68 L N 3.592 124.927 121.223 0.186 0.000 2.482 68 L HA 0.717 4.787 4.340 -0.450 0.000 0.269 68 L C 0.145 177.156 176.870 0.235 0.000 0.967 68 L CA -0.938 54.007 54.840 0.174 0.000 0.851 68 L CB 0.618 42.755 42.059 0.130 0.000 1.242 68 L HN 0.747 nan 8.230 nan 0.000 0.404 69 G N 4.493 113.408 108.800 0.192 0.000 2.477 69 G HA2 0.830 4.520 3.960 -0.450 0.000 0.304 69 G HA3 0.830 4.520 3.960 -0.450 0.000 0.304 69 G C -0.292 174.701 174.900 0.156 0.000 1.175 69 G CA -0.614 44.614 45.100 0.213 0.000 0.907 69 G HN 0.861 nan 8.290 nan 0.000 0.509 70 M N 0.244 119.936 119.600 0.153 0.000 2.569 70 M HA 0.297 4.507 4.480 -0.450 0.000 0.287 70 M C -2.032 174.320 176.300 0.087 0.000 1.130 70 M CA -0.946 54.410 55.300 0.092 0.000 0.885 70 M CB 1.819 34.446 32.600 0.046 0.000 1.759 70 M HN 0.497 nan 8.290 nan 0.000 0.515 71 D N 2.024 122.458 120.400 0.055 0.000 2.424 71 D HA 0.242 4.612 4.640 -0.450 0.000 0.244 71 D C 0.407 176.715 176.300 0.014 0.000 1.134 71 D CA -0.088 53.938 54.000 0.043 0.000 0.881 71 D CB 1.311 42.129 40.800 0.029 0.000 1.191 71 D HN 0.772 nan 8.370 nan 0.000 0.445 72 L N 2.705 123.932 121.223 0.007 0.000 2.044 72 L HA -0.173 3.897 4.340 -0.450 0.000 0.205 72 L C 2.662 179.479 176.870 -0.089 0.000 1.075 72 L CA 1.494 56.299 54.840 -0.059 0.000 0.747 72 L CB -0.730 41.279 42.059 -0.083 0.000 0.903 72 L HN 0.604 nan 8.230 nan 0.000 0.435 73 T N -3.575 110.943 114.554 -0.058 0.000 2.759 73 T HA -0.168 3.912 4.350 -0.450 0.000 0.269 73 T C 1.967 176.631 174.700 -0.060 0.000 1.042 73 T CA 1.629 63.691 62.100 -0.063 0.000 1.140 73 T CB -0.480 68.364 68.868 -0.039 0.000 0.864 73 T HN 0.206 nan 8.240 nan 0.000 0.455 74 S N 1.818 117.494 115.700 -0.040 0.000 2.368 74 S HA 0.033 4.234 4.470 -0.450 0.000 0.225 74 S C 1.860 176.430 174.600 -0.050 0.000 1.030 74 S CA 1.049 59.231 58.200 -0.030 0.000 0.999 74 S CB -0.602 62.593 63.200 -0.008 0.000 0.844 74 S HN 0.389 nan 8.310 nan 0.000 0.459 75 L N 2.010 123.192 121.223 -0.069 0.000 2.093 75 L HA 0.003 4.073 4.340 -0.450 0.000 0.208 75 L C 2.099 178.887 176.870 -0.136 0.000 1.085 75 L CA 1.616 56.397 54.840 -0.098 0.000 0.755 75 L CB -0.946 41.035 42.059 -0.129 0.000 0.904 75 L HN 0.138 nan 8.230 nan 0.000 0.435 76 S N -0.446 115.163 115.700 -0.151 0.000 2.383 76 S HA -0.177 4.023 4.470 -0.450 0.000 0.227 76 S C 1.905 176.425 174.600 -0.133 0.000 1.026 76 S CA 1.393 59.492 58.200 -0.167 0.000 0.981 76 S CB -0.246 62.857 63.200 -0.163 0.000 0.818 76 S HN 0.435 nan 8.310 nan 0.000 0.472 77 K N 1.120 121.457 120.400 -0.106 0.000 2.032 77 K HA 0.033 4.083 4.320 -0.450 0.000 0.209 77 K C 1.907 178.425 176.600 -0.137 0.000 1.048 77 K CA 1.290 57.518 56.287 -0.098 0.000 0.927 77 K CB -0.312 32.150 32.500 -0.063 0.000 0.712 77 K HN 0.310 nan 8.250 nan 0.000 0.441 78 I N 0.656 121.146 120.570 -0.133 0.000 2.454 78 I HA -0.219 3.681 4.170 -0.450 0.000 0.254 78 I C 1.414 177.427 176.117 -0.174 0.000 1.156 78 I CA 0.757 61.929 61.300 -0.213 0.000 1.433 78 I CB -0.098 37.838 38.000 -0.106 0.000 1.082 78 I HN 0.112 nan 8.210 nan 0.000 0.432 79 L N 0.199 121.359 121.223 -0.105 0.000 2.558 79 L HA 0.043 4.113 4.340 -0.450 0.000 0.225 79 L C 2.313 179.127 176.870 -0.094 0.000 1.128 79 L CA 1.051 55.871 54.840 -0.033 0.000 0.868 79 L CB -0.701 41.282 42.059 -0.127 0.000 1.006 79 L HN 0.065 nan 8.230 nan 0.000 0.454 80 R N -1.590 118.817 120.500 -0.154 0.000 2.115 80 R HA -0.131 3.939 4.340 -0.450 0.000 0.230 80 R C 2.154 178.325 176.300 -0.215 0.000 1.111 80 R CA 1.496 57.501 56.100 -0.158 0.000 0.976 80 R CB -0.753 29.464 30.300 -0.138 0.000 0.870 80 R HN 0.359 nan 8.270 nan 0.000 0.445 81 C N 0.307 119.410 119.300 -0.328 0.000 2.413 81 C HA -0.037 4.153 4.460 -0.450 0.000 0.292 81 C C 2.495 177.089 174.990 -0.661 0.000 1.435 81 C CA 0.333 59.047 59.018 -0.508 0.000 1.791 81 C CB -1.692 25.596 27.740 -0.753 0.000 1.784 81 C HN 0.728 nan 8.230 nan 0.000 0.548 82 G N 1.634 110.192 108.800 -0.404 0.000 3.081 82 G HA2 -0.483 3.207 3.960 -0.450 0.000 0.282 82 G HA3 -0.483 3.207 3.960 -0.450 0.000 0.282 82 G C 0.917 175.741 174.900 -0.126 0.000 1.102 82 G CA 1.844 46.851 45.100 -0.155 0.000 0.851 82 G HN 0.729 nan 8.290 nan 0.000 0.691 83 N N 0.717 119.313 118.700 -0.173 0.000 2.690 83 N HA -0.296 4.175 4.740 -0.450 0.000 0.249 83 N C 1.079 176.590 175.510 0.001 0.000 1.125 83 N CA 1.437 54.438 53.050 -0.083 0.000 0.794 83 N CB -1.262 37.174 38.487 -0.086 0.000 1.152 83 N HN 0.993 nan 8.380 nan 0.000 0.571 84 N N -0.885 117.822 118.700 0.013 0.000 2.378 84 N HA -0.328 4.142 4.740 -0.450 0.000 0.239 84 N C 0.474 176.009 175.510 0.042 0.000 1.239 84 N CA 2.250 55.315 53.050 0.025 0.000 0.776 84 N CB -1.289 37.195 38.487 -0.005 0.000 1.161 84 N HN 0.680 nan 8.380 nan 0.000 0.588 85 T N -6.592 108.001 114.554 0.066 0.000 3.367 85 T HA 0.079 4.159 4.350 -0.450 0.000 0.273 85 T C -0.281 174.477 174.700 0.097 0.000 0.879 85 T CA -0.043 62.097 62.100 0.068 0.000 0.952 85 T CB 0.012 68.907 68.868 0.045 0.000 1.236 85 T HN 0.046 nan 8.240 nan 0.000 0.532 86 D N 4.412 124.879 120.400 0.112 0.000 2.383 86 D HA 0.376 4.747 4.640 -0.450 0.000 0.252 86 D C 0.474 176.907 176.300 0.221 0.000 1.166 86 D CA 0.428 54.515 54.000 0.144 0.000 0.879 86 D CB 1.039 41.915 40.800 0.126 0.000 1.164 86 D HN 0.506 nan 8.370 nan 0.000 0.462 87 T N 0.609 115.273 114.554 0.183 0.000 2.656 87 T HA -0.052 4.028 4.350 -0.450 0.000 0.263 87 T C 0.056 174.863 174.700 0.178 0.000 1.017 87 T CA -0.537 61.670 62.100 0.179 0.000 1.216 87 T CB -0.052 68.894 68.868 0.130 0.000 0.989 87 T HN 0.222 nan 8.240 nan 0.000 0.507 88 L N 4.221 125.540 121.223 0.161 0.000 2.275 88 L HA 0.550 4.621 4.340 -0.450 0.000 0.288 88 L C -0.071 176.849 176.870 0.082 0.000 1.046 88 L CA 0.082 54.909 54.840 -0.022 0.000 0.805 88 L CB 1.558 43.618 42.059 0.003 0.000 1.193 88 L HN 0.819 nan 8.230 nan 0.000 0.426 89 T N 6.500 121.030 114.554 -0.039 0.000 2.934 89 T HA 0.419 4.499 4.350 -0.450 0.000 0.328 89 T C -0.106 174.571 174.700 -0.037 0.000 1.068 89 T CA -0.399 61.695 62.100 -0.009 0.000 1.018 89 T CB 0.294 69.154 68.868 -0.014 0.000 1.009 89 T HN 0.426 nan 8.240 nan 0.000 0.471 90 L N 4.220 125.431 121.223 -0.019 0.000 2.455 90 L HA 0.477 4.548 4.340 -0.450 0.000 0.272 90 L C -0.143 176.690 176.870 -0.062 0.000 1.174 90 L CA -0.030 54.788 54.840 -0.036 0.000 0.869 90 L CB 0.362 42.402 42.059 -0.032 0.000 1.130 90 L HN 0.532 nan 8.230 nan 0.000 0.474 91 I N 2.829 123.371 120.570 -0.047 0.000 2.607 91 I HA 0.665 4.565 4.170 -0.450 0.000 0.290 91 I C -0.617 175.479 176.117 -0.035 0.000 1.129 91 I CA -0.324 60.945 61.300 -0.052 0.000 1.042 91 I CB 2.176 40.152 38.000 -0.039 0.000 1.242 91 I HN 0.677 nan 8.210 nan 0.000 0.421 92 A N 5.192 127.988 122.820 -0.041 0.000 2.513 92 A HA 0.528 4.579 4.320 -0.450 0.000 0.296 92 A C -1.151 176.417 177.584 -0.027 0.000 1.052 92 A CA -0.819 51.206 52.037 -0.021 0.000 0.714 92 A CB 1.208 20.203 19.000 -0.008 0.000 1.279 92 A HN 0.743 nan 8.150 nan 0.000 0.397 93 D N 1.836 122.226 120.400 -0.016 0.000 2.433 93 D HA 0.066 4.436 4.640 -0.450 0.000 0.255 93 D C 0.317 176.611 176.300 -0.010 0.000 1.226 93 D CA -0.535 53.456 54.000 -0.016 0.000 1.015 93 D CB 0.482 41.274 40.800 -0.013 0.000 1.091 93 D HN 0.367 nan 8.370 nan 0.000 0.527 94 N N -0.419 118.275 118.700 -0.011 0.000 2.037 94 N HA -0.129 4.341 4.740 -0.450 0.000 0.196 94 N C 0.280 175.787 175.510 -0.005 0.000 1.034 94 N CA 1.638 54.684 53.050 -0.008 0.000 0.861 94 N CB -0.458 38.013 38.487 -0.027 0.000 1.039 94 N HN 0.594 nan 8.380 nan 0.000 0.427 95 T N 1.272 115.822 114.554 -0.007 0.000 3.068 95 T HA 0.336 4.416 4.350 -0.450 0.000 0.364 95 T C -2.677 172.025 174.700 0.003 0.000 1.161 95 T CA -1.401 60.699 62.100 -0.002 0.000 1.155 95 T CB 2.527 71.390 68.868 -0.008 0.000 1.060 95 T HN 0.061 nan 8.240 nan 0.000 0.513 96 P HA 0.528 nan 4.420 nan 0.000 0.282 96 P C -0.616 176.696 177.300 0.020 0.000 1.259 96 P CA -0.397 62.711 63.100 0.014 0.000 0.826 96 P CB 1.744 33.455 31.700 0.018 0.000 1.064 97 D N -0.842 119.569 120.400 0.019 0.000 2.454 97 D HA 0.068 4.439 4.640 -0.450 0.000 0.219 97 D C 0.038 176.354 176.300 0.027 0.000 1.081 97 D CA 0.415 54.429 54.000 0.022 0.000 0.867 97 D CB 0.280 41.091 40.800 0.018 0.000 1.054 97 D HN 0.430 nan 8.370 nan 0.000 0.500 98 S N -0.269 115.447 115.700 0.025 0.000 2.537 98 S HA 0.402 4.603 4.470 -0.450 0.000 0.271 98 S C -1.096 173.519 174.600 0.025 0.000 1.148 98 S CA -1.006 57.211 58.200 0.029 0.000 0.868 98 S CB 1.491 64.710 63.200 0.031 0.000 1.115 98 S HN 0.118 nan 8.310 nan 0.000 0.461 99 I N 2.196 122.781 120.570 0.025 0.000 2.396 99 I HA 0.514 4.414 4.170 -0.450 0.000 0.292 99 I C -1.116 175.016 176.117 0.026 0.000 0.999 99 I CA -1.340 59.970 61.300 0.017 0.000 1.310 99 I CB 0.539 38.542 38.000 0.005 0.000 1.404 99 I HN 0.691 nan 8.210 nan 0.000 0.496 100 I N 8.018 128.599 120.570 0.018 0.000 2.321 100 I HA 0.250 4.150 4.170 -0.450 0.000 0.291 100 I C -0.723 175.406 176.117 0.021 0.000 0.998 100 I CA -0.480 60.839 61.300 0.032 0.000 1.227 100 I CB 1.344 39.355 38.000 0.019 0.000 1.368 100 I HN 0.432 nan 8.210 nan 0.000 0.466 101 L N 7.560 128.813 121.223 0.049 0.000 2.265 101 L HA 0.481 4.551 4.340 -0.450 0.000 0.289 101 L C -0.601 176.255 176.870 -0.024 0.000 1.033 101 L CA -0.325 54.498 54.840 -0.028 0.000 0.814 101 L CB 1.388 43.434 42.059 -0.022 0.000 1.203 101 L HN 0.482 nan 8.230 nan 0.000 0.423 102 L N 4.144 125.297 121.223 -0.116 0.000 2.319 102 L HA 0.615 4.686 4.340 -0.450 0.000 0.281 102 L C -1.296 175.532 176.870 -0.071 0.000 1.005 102 L CA -0.100 54.728 54.840 -0.021 0.000 0.828 102 L CB 0.639 42.709 42.059 0.019 0.000 1.227 102 L HN 0.252 nan 8.230 nan 0.000 0.415 103 F N 2.758 122.804 119.950 0.160 0.000 2.422 103 F HA 0.610 4.869 4.527 -0.446 0.000 0.333 103 F C 0.154 176.013 175.800 0.098 0.000 1.095 103 F CA -0.512 57.568 58.000 0.134 0.000 1.038 103 F CB 1.600 40.687 39.000 0.146 0.000 1.156 103 F HN 0.434 nan 8.300 nan 0.000 0.483 104 E N 1.407 121.767 120.200 0.268 0.000 2.314 104 E HA 0.210 4.290 4.350 -0.450 0.000 0.272 104 E C -1.180 175.503 176.600 0.138 0.000 0.884 104 E CA -1.111 55.387 56.400 0.163 0.000 0.753 104 E CB 2.024 31.790 29.700 0.110 0.000 1.213 104 E HN 0.578 nan 8.360 nan 0.000 0.432 105 D N 1.058 121.517 120.400 0.098 0.000 2.346 105 D HA -0.045 4.325 4.640 -0.450 0.000 0.249 105 D C 0.726 177.066 176.300 0.066 0.000 1.308 105 D CA -0.136 53.908 54.000 0.073 0.000 0.987 105 D CB 0.196 41.026 40.800 0.049 0.000 1.114 105 D HN 0.303 nan 8.370 nan 0.000 0.529 106 T N -1.776 112.809 114.554 0.052 0.000 3.051 106 T HA -0.073 4.007 4.350 -0.450 0.000 0.269 106 T C 1.025 175.749 174.700 0.039 0.000 1.127 106 T CA 1.317 63.445 62.100 0.047 0.000 1.107 106 T CB -0.301 68.590 68.868 0.038 0.000 0.898 106 T HN 0.606 nan 8.240 nan 0.000 0.517 107 K N 0.750 121.172 120.400 0.037 0.000 1.841 107 K HA 0.620 4.670 4.320 -0.450 0.000 0.259 107 K C -0.287 176.333 176.600 0.033 0.000 0.999 107 K CA -0.935 55.371 56.287 0.031 0.000 1.053 107 K CB 0.622 33.136 32.500 0.024 0.000 2.249 107 K HN -0.303 nan 8.250 nan 0.000 0.894 108 K N 0.019 120.436 120.400 0.027 0.000 2.478 108 K HA 0.139 4.189 4.320 -0.450 0.000 0.205 108 K C 0.073 176.688 176.600 0.025 0.000 1.033 108 K CA 0.112 56.415 56.287 0.027 0.000 1.091 108 K CB 0.527 33.040 32.500 0.022 0.000 0.844 108 K HN 0.532 nan 8.250 nan 0.000 0.507 109 D N 1.288 121.702 120.400 0.024 0.000 2.123 109 D HA -0.052 4.319 4.640 -0.450 0.000 0.200 109 D C -0.071 176.242 176.300 0.021 0.000 0.976 109 D CA 1.021 55.033 54.000 0.019 0.000 0.831 109 D CB 0.454 41.264 40.800 0.016 0.000 0.974 109 D HN 0.012 nan 8.370 nan 0.000 0.469 110 R N 0.552 121.071 120.500 0.031 0.000 2.246 110 R HA 0.294 4.365 4.340 -0.450 0.000 0.332 110 R C -0.578 175.757 176.300 0.057 0.000 0.974 110 R CA -0.558 55.565 56.100 0.037 0.000 0.837 110 R CB 1.538 31.860 30.300 0.038 0.000 1.145 110 R HN 0.116 nan 8.270 nan 0.000 0.467 111 I N 3.487 124.082 120.570 0.041 0.000 2.318 111 I HA 0.164 4.064 4.170 -0.450 0.000 0.285 111 I C 0.379 176.520 176.117 0.039 0.000 1.127 111 I CA -0.411 60.916 61.300 0.046 0.000 1.243 111 I CB 0.544 38.554 38.000 0.017 0.000 1.498 111 I HN 0.567 nan 8.210 nan 0.000 0.535 112 A N 5.418 128.308 122.820 0.117 0.000 2.376 112 A HA 0.304 4.354 4.320 -0.450 0.000 0.298 112 A C 0.427 178.116 177.584 0.175 0.000 1.271 112 A CA -0.176 51.941 52.037 0.133 0.000 0.926 112 A CB 0.140 19.338 19.000 0.330 0.000 1.141 112 A HN 0.605 nan 8.150 nan 0.000 0.539 113 E N 3.343 123.465 120.200 -0.131 0.000 2.325 113 E HA 0.411 4.491 4.350 -0.450 0.000 0.248 113 E C -1.659 174.823 176.600 -0.197 0.000 0.912 113 E CA -0.303 56.074 56.400 -0.039 0.000 0.782 113 E CB 0.722 30.408 29.700 -0.024 0.000 1.264 113 E HN 0.634 nan 8.360 nan 0.000 0.417 114 Y N 0.758 121.130 120.300 0.119 0.000 2.453 114 Y HA 0.404 4.684 4.550 -0.451 0.000 0.326 114 Y C 0.608 176.538 175.900 0.051 0.000 1.186 114 Y CA -0.844 57.311 58.100 0.091 0.000 1.200 114 Y CB 1.900 40.439 38.460 0.131 0.000 1.247 114 Y HN 0.276 nan 8.280 nan 0.000 0.482 115 S N 2.481 118.288 115.700 0.178 0.000 2.561 115 S HA 0.624 4.824 4.470 -0.450 0.000 0.303 115 S C -1.875 172.786 174.600 0.102 0.000 1.110 115 S CA -0.662 57.601 58.200 0.104 0.000 1.034 115 S CB 0.633 63.868 63.200 0.059 0.000 1.010 115 S HN 0.584 nan 8.310 nan 0.000 0.482 116 L N 5.030 126.298 121.223 0.076 0.000 2.319 116 L HA 0.616 4.686 4.340 -0.450 0.000 0.281 116 L C -0.557 176.338 176.870 0.042 0.000 1.005 116 L CA -0.289 54.586 54.840 0.058 0.000 0.828 116 L CB 0.943 43.028 42.059 0.044 0.000 1.227 116 L HN 0.660 nan 8.230 nan 0.000 0.415 117 K N 5.858 126.282 120.400 0.040 0.000 2.453 117 K HA 0.186 4.236 4.320 -0.450 0.000 0.280 117 K C -0.342 176.280 176.600 0.036 0.000 1.045 117 K CA 0.150 56.459 56.287 0.035 0.000 1.059 117 K CB 0.120 32.640 32.500 0.033 0.000 0.901 117 K HN 0.625 nan 8.250 nan 0.000 0.475 118 L N 2.922 124.168 121.223 0.039 0.000 2.474 118 L HA 0.113 4.184 4.340 -0.450 0.000 0.259 118 L C 1.002 177.903 176.870 0.051 0.000 1.232 118 L CA -0.312 54.557 54.840 0.048 0.000 0.821 118 L CB 0.142 42.233 42.059 0.053 0.000 1.108 118 L HN 0.490 nan 8.230 nan 0.000 0.495 119 M N 0.503 120.141 119.600 0.064 0.000 2.474 119 M HA 0.274 4.484 4.480 -0.450 0.000 0.238 119 M C -0.570 175.770 176.300 0.066 0.000 1.111 119 M CA -0.145 55.194 55.300 0.065 0.000 1.025 119 M CB 0.633 33.280 32.600 0.079 0.000 1.348 119 M HN 0.411 nan 8.290 nan 0.000 0.579 120 D N 1.221 121.660 120.400 0.065 0.000 2.386 120 D HA 0.411 4.781 4.640 -0.450 0.000 0.247 120 D C -1.716 174.624 176.300 0.067 0.000 1.336 120 D CA -0.224 53.812 54.000 0.059 0.000 0.976 120 D CB 0.724 41.551 40.800 0.045 0.000 1.257 120 D HN 0.226 nan 8.370 nan 0.000 0.570 121 I N 1.844 122.462 120.570 0.079 0.000 2.509 121 I HA 0.283 4.184 4.170 -0.450 0.000 0.293 121 I C 0.159 176.316 176.117 0.067 0.000 1.020 121 I CA -0.654 60.698 61.300 0.087 0.000 1.088 121 I CB 1.886 39.962 38.000 0.128 0.000 1.267 121 I HN 0.238 nan 8.210 nan 0.000 0.430 122 D N 5.400 125.834 120.400 0.057 0.000 2.845 122 D HA 0.226 4.596 4.640 -0.450 0.000 0.235 122 D C 0.718 177.034 176.300 0.027 0.000 1.158 122 D CA 0.021 54.041 54.000 0.033 0.000 0.990 122 D CB 0.406 41.223 40.800 0.028 0.000 1.094 122 D HN 0.660 nan 8.370 nan 0.000 0.486 123 A N 1.972 124.802 122.820 0.016 0.000 2.279 123 A HA -0.192 3.858 4.320 -0.450 0.000 0.316 123 A C 0.449 178.008 177.584 -0.043 0.000 0.864 123 A CA 0.711 52.726 52.037 -0.036 0.000 1.333 123 A CB -0.083 18.773 19.000 -0.239 0.000 0.677 123 A HN 0.265 nan 8.150 nan 0.000 0.316 124 D N 3.144 123.599 120.400 0.093 0.000 2.443 124 D HA 0.409 4.779 4.640 -0.450 0.000 0.281 124 D C -0.698 175.752 176.300 0.250 0.000 1.210 124 D CA -0.388 53.672 54.000 0.099 0.000 0.875 124 D CB -0.171 40.681 40.800 0.086 0.000 1.125 124 D HN 0.220 nan 8.370 nan 0.000 0.503 125 F N 1.143 121.099 119.950 0.010 0.000 2.506 125 F HA 0.276 4.534 4.527 -0.448 0.000 0.351 125 F C 0.598 176.390 175.800 -0.013 0.000 1.136 125 F CA -0.439 57.562 58.000 0.002 0.000 1.298 125 F CB 0.377 39.378 39.000 0.002 0.000 1.145 125 F HN 0.131 nan 8.300 nan 0.000 0.593 126 L N 3.962 125.262 121.223 0.130 0.000 2.329 126 L HA 0.397 4.467 4.340 -0.450 0.000 0.279 126 L C -0.212 176.630 176.870 -0.047 0.000 1.014 126 L CA -0.566 54.285 54.840 0.019 0.000 0.814 126 L CB 1.441 43.480 42.059 -0.033 0.000 1.257 126 L HN 0.290 nan 8.230 nan 0.000 0.424 127 K N 5.473 125.842 120.400 -0.051 0.000 2.484 127 K HA 0.370 4.421 4.320 -0.450 0.000 0.226 127 K C 0.577 177.099 176.600 -0.131 0.000 1.031 127 K CA -0.036 56.202 56.287 -0.083 0.000 1.026 127 K CB 1.262 33.748 32.500 -0.024 0.000 1.412 127 K HN 0.723 nan 8.250 nan 0.000 0.492 128 I N -2.422 117.995 120.570 -0.256 0.000 4.070 128 I HA 0.188 4.089 4.170 -0.450 0.000 0.328 128 I C 0.579 176.563 176.117 -0.221 0.000 1.298 128 I CA -0.194 60.963 61.300 -0.239 0.000 1.173 128 I CB 0.410 38.255 38.000 -0.259 0.000 1.051 128 I HN 0.301 nan 8.210 nan 0.000 0.409 129 E N 3.779 123.821 120.200 -0.263 0.000 2.398 129 E HA 0.047 4.127 4.350 -0.450 0.000 0.263 129 E C -0.455 176.158 176.600 0.022 0.000 1.046 129 E CA 0.010 56.441 56.400 0.053 0.000 0.908 129 E CB 0.729 30.552 29.700 0.205 0.000 0.963 129 E HN 0.606 nan 8.360 nan 0.000 0.431 130 E N 2.998 123.192 120.200 -0.010 0.000 2.355 130 E HA 0.156 4.236 4.350 -0.450 0.000 0.261 130 E C 0.487 176.987 176.600 -0.167 0.000 0.943 130 E CA -0.830 55.454 56.400 -0.194 0.000 0.806 130 E CB 0.926 30.396 29.700 -0.384 0.000 1.286 130 E HN 0.401 nan 8.360 nan 0.000 0.424 131 L N 0.133 121.263 121.223 -0.155 0.000 1.961 131 L HA -0.057 4.013 4.340 -0.450 0.000 0.209 131 L C 0.788 177.590 176.870 -0.114 0.000 1.075 131 L CA 1.975 56.758 54.840 -0.096 0.000 0.749 131 L CB -0.230 41.781 42.059 -0.080 0.000 0.890 131 L HN 0.724 nan 8.230 nan 0.000 0.433 132 Q N -0.693 119.000 119.800 -0.178 0.000 2.348 132 Q HA 0.219 4.290 4.340 -0.450 0.000 0.265 132 Q C -1.783 174.076 176.000 -0.236 0.000 0.998 132 Q CA -0.587 55.133 55.803 -0.139 0.000 0.831 132 Q CB 0.957 29.644 28.738 -0.085 0.000 1.251 132 Q HN 0.286 nan 8.270 nan 0.000 0.456 133 Y N 2.883 123.158 120.300 -0.041 0.000 2.320 133 Y HA 0.080 4.359 4.550 -0.451 0.000 0.334 133 Y C 0.715 176.586 175.900 -0.049 0.000 1.055 133 Y CA -0.354 57.719 58.100 -0.046 0.000 1.143 133 Y CB 1.528 39.948 38.460 -0.066 0.000 1.193 133 Y HN 0.780 nan 8.280 nan 0.000 0.477 134 D N 0.725 121.177 120.400 0.086 0.000 2.200 134 D HA -0.191 4.180 4.640 -0.450 0.000 0.192 134 D C -0.042 176.272 176.300 0.023 0.000 1.008 134 D CA 1.951 55.972 54.000 0.036 0.000 0.872 134 D CB 0.139 40.956 40.800 0.028 0.000 0.923 134 D HN 0.332 nan 8.370 nan 0.000 0.447 135 S N -2.127 113.587 115.700 0.024 0.000 2.595 135 S HA 0.697 4.898 4.470 -0.450 0.000 0.281 135 S C -0.746 173.822 174.600 -0.053 0.000 1.117 135 S CA -0.909 57.278 58.200 -0.022 0.000 0.873 135 S CB 2.620 65.794 63.200 -0.043 0.000 1.108 135 S HN -0.068 nan 8.310 nan 0.000 0.477 136 T N 2.177 116.683 114.554 -0.081 0.000 3.071 136 T HA 0.628 4.708 4.350 -0.450 0.000 0.311 136 T C -1.031 173.589 174.700 -0.134 0.000 1.042 136 T CA -0.636 61.389 62.100 -0.125 0.000 1.028 136 T CB 0.749 69.561 68.868 -0.092 0.000 1.068 136 T HN 0.646 nan 8.240 nan 0.000 0.451 137 L N 0.149 121.265 121.223 -0.178 0.000 2.397 137 L HA 1.057 5.127 4.340 -0.450 0.000 0.251 137 L C -0.520 176.235 176.870 -0.193 0.000 1.064 137 L CA -1.060 53.684 54.840 -0.160 0.000 0.859 137 L CB 2.195 44.168 42.059 -0.143 0.000 1.468 137 L HN 0.719 nan 8.230 nan 0.000 0.411 138 S N 0.244 115.842 115.700 -0.170 0.000 2.588 138 S HA 0.936 5.136 4.470 -0.450 0.000 0.269 138 S C -1.035 173.476 174.600 -0.147 0.000 1.157 138 S CA -0.430 57.664 58.200 -0.178 0.000 0.824 138 S CB 1.888 64.994 63.200 -0.156 0.000 1.126 138 S HN 1.558 nan 8.310 nan 0.000 0.464 139 L N -4.232 116.915 121.223 -0.126 0.000 3.075 139 L HA 0.686 4.756 4.340 -0.450 0.000 0.274 139 L C -3.458 173.387 176.870 -0.041 0.000 1.006 139 L CA -2.075 52.710 54.840 -0.092 0.000 0.972 139 L CB 0.578 42.609 42.059 -0.047 0.000 1.515 139 L HN 0.410 nan 8.230 nan 0.000 0.402 140 P HA 0.092 nan 4.420 nan 0.000 0.265 140 P C 0.528 177.885 177.300 0.096 0.000 1.193 140 P CA 0.461 63.576 63.100 0.025 0.000 0.765 140 P CB 1.105 32.820 31.700 0.025 0.000 0.823 141 S N 1.968 117.752 115.700 0.140 0.000 2.359 141 S HA -0.202 3.998 4.470 -0.450 0.000 0.224 141 S C 1.841 176.562 174.600 0.201 0.000 1.035 141 S CA 1.819 60.173 58.200 0.257 0.000 1.018 141 S CB -1.532 61.873 63.200 0.341 0.000 0.876 141 S HN 0.534 nan 8.310 nan 0.000 0.448 142 S N 1.772 117.536 115.700 0.106 0.000 2.419 142 S HA -0.126 4.074 4.470 -0.450 0.000 0.233 142 S C 1.844 176.459 174.600 0.025 0.000 1.016 142 S CA 1.077 59.303 58.200 0.043 0.000 0.974 142 S CB -0.570 62.646 63.200 0.026 0.000 0.786 142 S HN 0.709 nan 8.310 nan 0.000 0.492 143 E N 0.528 120.761 120.200 0.056 0.000 2.047 143 E HA -0.148 3.932 4.350 -0.450 0.000 0.191 143 E C 1.785 178.396 176.600 0.019 0.000 0.987 143 E CA 1.145 57.564 56.400 0.031 0.000 0.799 143 E CB -0.286 29.446 29.700 0.053 0.000 0.752 143 E HN 0.518 nan 8.360 nan 0.000 0.449 144 F N 1.466 121.359 119.950 -0.095 0.000 2.161 144 F HA -0.172 4.085 4.527 -0.450 0.000 0.300 144 F C 2.212 177.922 175.800 -0.150 0.000 1.089 144 F CA 1.679 59.592 58.000 -0.145 0.000 1.282 144 F CB -0.538 38.442 39.000 -0.033 0.000 1.010 144 F HN -0.020 nan 8.300 nan 0.000 0.485 145 S N 0.323 115.879 115.700 -0.239 0.000 2.356 145 S HA -0.224 3.976 4.470 -0.450 0.000 0.223 145 S C 2.028 176.442 174.600 -0.308 0.000 1.032 145 S CA 1.356 59.345 58.200 -0.352 0.000 1.005 145 S CB -0.484 62.605 63.200 -0.185 0.000 0.867 145 S HN 0.408 nan 8.310 nan 0.000 0.449 146 K N 1.258 121.537 120.400 -0.202 0.000 1.987 146 K HA -0.149 3.901 4.320 -0.450 0.000 0.216 146 K C 2.036 178.508 176.600 -0.214 0.000 1.051 146 K CA 1.803 57.990 56.287 -0.165 0.000 0.942 146 K CB -0.508 31.925 32.500 -0.111 0.000 0.722 146 K HN 0.269 nan 8.250 nan 0.000 0.444 147 I N 0.841 121.251 120.570 -0.268 0.000 2.143 147 I HA -0.365 3.535 4.170 -0.450 0.000 0.245 147 I C 2.318 178.253 176.117 -0.303 0.000 1.068 147 I CA 1.416 62.516 61.300 -0.332 0.000 1.326 147 I CB -0.405 37.227 38.000 -0.614 0.000 1.028 147 I HN 0.065 nan 8.210 nan 0.000 0.412 148 V N 0.741 120.402 119.914 -0.421 0.000 2.295 148 V HA -0.257 3.594 4.120 -0.450 0.000 0.246 148 V C 2.558 178.512 176.094 -0.233 0.000 1.049 148 V CA 1.971 64.056 62.300 -0.358 0.000 1.024 148 V CB -0.825 30.627 31.823 -0.618 0.000 0.648 148 V HN 0.387 nan 8.190 nan 0.000 0.447 149 R N 0.109 120.470 120.500 -0.231 0.000 2.070 149 R HA -0.136 3.934 4.340 -0.450 0.000 0.233 149 R C 2.035 178.267 176.300 -0.113 0.000 1.137 149 R CA 1.708 57.713 56.100 -0.159 0.000 0.945 149 R CB -0.718 29.495 30.300 -0.145 0.000 0.845 149 R HN 0.466 nan 8.270 nan 0.000 0.430 150 D N 1.422 121.755 120.400 -0.112 0.000 2.286 150 D HA -0.202 4.169 4.640 -0.450 0.000 0.197 150 D C 2.005 178.274 176.300 -0.052 0.000 1.015 150 D CA 1.409 55.363 54.000 -0.076 0.000 0.871 150 D CB -0.613 40.141 40.800 -0.077 0.000 1.044 150 D HN 0.108 nan 8.370 nan 0.000 0.459 151 L N 0.938 122.135 121.223 -0.043 0.000 2.197 151 L HA -0.190 3.880 4.340 -0.450 0.000 0.215 151 L C 2.276 179.145 176.870 -0.002 0.000 1.095 151 L CA 1.544 56.383 54.840 -0.002 0.000 0.764 151 L CB -0.995 41.088 42.059 0.040 0.000 0.897 151 L HN 0.096 nan 8.230 nan 0.000 0.436 152 S N -1.656 114.026 115.700 -0.029 0.000 2.555 152 S HA -0.083 4.117 4.470 -0.450 0.000 0.230 152 S C 1.767 176.352 174.600 -0.027 0.000 0.978 152 S CA 0.210 58.394 58.200 -0.027 0.000 0.934 152 S CB 0.001 63.168 63.200 -0.056 0.000 0.766 152 S HN 0.418 nan 8.310 nan 0.000 0.533 153 Q N 1.381 121.165 119.800 -0.027 0.000 2.049 153 Q HA 0.175 4.245 4.340 -0.450 0.000 0.198 153 Q C 2.235 178.228 176.000 -0.011 0.000 0.971 153 Q CA 1.143 56.932 55.803 -0.023 0.000 0.833 153 Q CB -0.529 28.194 28.738 -0.025 0.000 0.896 153 Q HN 0.563 nan 8.270 nan 0.000 0.434 154 L N -0.132 121.089 121.223 -0.002 0.000 2.072 154 L HA -0.038 4.032 4.340 -0.450 0.000 0.205 154 L C 1.466 178.344 176.870 0.014 0.000 1.079 154 L CA 0.613 55.458 54.840 0.008 0.000 0.752 154 L CB 0.012 42.080 42.059 0.015 0.000 0.906 154 L HN -0.005 nan 8.230 nan 0.000 0.436 155 S N -2.158 113.553 115.700 0.019 0.000 2.661 155 S HA 0.256 4.456 4.470 -0.450 0.000 0.285 155 S C -0.239 174.377 174.600 0.027 0.000 1.138 155 S CA -0.711 57.505 58.200 0.028 0.000 0.855 155 S CB 1.586 64.812 63.200 0.043 0.000 1.136 155 S HN 0.020 nan 8.310 nan 0.000 0.484 156 D N 1.024 121.445 120.400 0.035 0.000 2.339 156 D HA 0.317 4.687 4.640 -0.450 0.000 0.217 156 D C -0.530 175.812 176.300 0.070 0.000 1.050 156 D CA 0.515 54.538 54.000 0.039 0.000 0.856 156 D CB 0.460 41.282 40.800 0.037 0.000 0.922 156 D HN 0.355 nan 8.370 nan 0.000 0.518 157 S N 0.115 115.863 115.700 0.080 0.000 2.677 157 S HA 0.468 4.669 4.470 -0.450 0.000 0.283 157 S C -0.163 174.514 174.600 0.129 0.000 1.159 157 S CA -0.657 57.612 58.200 0.114 0.000 1.001 157 S CB 2.007 65.265 63.200 0.096 0.000 1.032 157 S HN -0.008 nan 8.310 nan 0.000 0.487 158 I N 3.085 123.763 120.570 0.180 0.000 2.392 158 I HA 0.392 4.292 4.170 -0.450 0.000 0.295 158 I C -0.142 176.131 176.117 0.260 0.000 0.985 158 I CA -0.659 60.765 61.300 0.207 0.000 1.221 158 I CB 1.373 39.509 38.000 0.227 0.000 1.366 158 I HN 0.485 nan 8.210 nan 0.000 0.467 159 N N 6.896 125.722 118.700 0.211 0.000 2.408 159 N HA 0.488 4.958 4.740 -0.450 0.000 0.280 159 N C -1.224 174.374 175.510 0.147 0.000 1.002 159 N CA -0.368 52.788 53.050 0.177 0.000 0.907 159 N CB 1.071 39.621 38.487 0.105 0.000 1.161 159 N HN 0.422 nan 8.380 nan 0.000 0.488 160 I N 3.102 123.757 120.570 0.142 0.000 2.354 160 I HA 0.340 4.240 4.170 -0.450 0.000 0.286 160 I C -0.040 176.042 176.117 -0.058 0.000 1.007 160 I CA -0.407 60.850 61.300 -0.070 0.000 1.167 160 I CB 1.240 39.209 38.000 -0.051 0.000 1.320 160 I HN 0.386 nan 8.210 nan 0.000 0.458 161 M N 7.352 126.884 119.600 -0.113 0.000 2.243 161 M HA 0.566 4.777 4.480 -0.450 0.000 0.324 161 M C -1.715 174.530 176.300 -0.091 0.000 1.031 161 M CA -0.611 54.651 55.300 -0.064 0.000 0.949 161 M CB 1.425 34.011 32.600 -0.024 0.000 1.615 161 M HN 0.403 nan 8.290 nan 0.000 0.430 162 I N 4.970 125.500 120.570 -0.068 0.000 2.410 162 I HA 0.497 4.397 4.170 -0.450 0.000 0.286 162 I C 0.023 176.120 176.117 -0.033 0.000 1.009 162 I CA 0.048 61.310 61.300 -0.063 0.000 1.111 162 I CB 1.990 39.946 38.000 -0.075 0.000 1.262 162 I HN 0.794 nan 8.210 nan 0.000 0.443 163 T N 2.089 116.630 114.554 -0.021 0.000 2.773 163 T HA 0.473 4.553 4.350 -0.450 0.000 0.278 163 T C -0.115 174.581 174.700 -0.007 0.000 1.011 163 T CA -1.134 60.960 62.100 -0.010 0.000 1.014 163 T CB 0.989 69.855 68.868 -0.003 0.000 1.293 163 T HN 0.383 nan 8.240 nan 0.000 0.554 164 K N 1.207 121.606 120.400 -0.002 0.000 2.430 164 K HA -0.004 4.046 4.320 -0.450 0.000 0.280 164 K C -0.196 176.408 176.600 0.007 0.000 1.063 164 K CA 0.554 56.841 56.287 0.001 0.000 1.071 164 K CB -0.348 32.153 32.500 0.002 0.000 0.899 164 K HN 0.787 nan 8.250 nan 0.000 0.473 165 E N 1.047 121.252 120.200 0.008 0.000 2.586 165 E HA -0.213 3.867 4.350 -0.450 0.000 0.259 165 E C -1.139 175.478 176.600 0.030 0.000 1.107 165 E CA 0.972 57.384 56.400 0.020 0.000 0.754 165 E CB -1.178 28.537 29.700 0.024 0.000 1.335 165 E HN 0.610 nan 8.360 nan 0.000 0.411 166 T N 0.446 115.013 114.554 0.022 0.000 3.293 166 T HA 0.526 4.606 4.350 -0.450 0.000 0.320 166 T C -0.307 174.404 174.700 0.018 0.000 0.995 166 T CA -0.650 61.469 62.100 0.032 0.000 1.041 166 T CB 0.858 69.743 68.868 0.028 0.000 1.058 166 T HN 0.162 nan 8.240 nan 0.000 0.453 167 I N 2.719 123.313 120.570 0.039 0.000 2.362 167 I HA 0.553 4.454 4.170 -0.450 0.000 0.289 167 I C 0.017 176.167 176.117 0.055 0.000 0.994 167 I CA -0.772 60.529 61.300 0.003 0.000 1.158 167 I CB 1.516 39.535 38.000 0.030 0.000 1.315 167 I HN 0.312 nan 8.210 nan 0.000 0.451 168 K N 7.201 127.583 120.400 -0.029 0.000 2.604 168 K HA 0.451 4.501 4.320 -0.450 0.000 0.247 168 K C -1.542 175.086 176.600 0.046 0.000 0.956 168 K CA -0.522 55.811 56.287 0.077 0.000 0.896 168 K CB 0.944 33.481 32.500 0.062 0.000 1.131 168 K HN 0.323 nan 8.250 nan 0.000 0.440 169 F N 2.936 122.935 119.950 0.083 0.000 2.427 169 F HA 0.334 4.590 4.527 -0.450 0.000 0.352 169 F C 0.152 175.998 175.800 0.077 0.000 1.100 169 F CA -0.529 57.530 58.000 0.098 0.000 1.191 169 F CB 1.362 40.429 39.000 0.111 0.000 1.128 169 F HN 0.011 nan 8.300 nan 0.000 0.533 170 V N 2.374 122.428 119.914 0.233 0.000 2.668 170 V HA 0.770 4.621 4.120 -0.450 0.000 0.304 170 V C -0.579 175.595 176.094 0.133 0.000 1.071 170 V CA -1.090 61.301 62.300 0.153 0.000 0.894 170 V CB 1.628 33.514 31.823 0.105 0.000 1.008 170 V HN 0.925 nan 8.190 nan 0.000 0.425 171 A N 2.712 125.595 122.820 0.106 0.000 2.331 171 A HA 0.828 4.878 4.320 -0.450 0.000 0.320 171 A C -1.095 176.526 177.584 0.062 0.000 1.138 171 A CA -0.390 51.698 52.037 0.085 0.000 0.790 171 A CB 1.316 20.358 19.000 0.071 0.000 1.206 171 A HN 0.793 nan 8.150 nan 0.000 0.470 172 D N 1.862 122.295 120.400 0.055 0.000 2.505 172 D HA 0.597 4.967 4.640 -0.450 0.000 0.250 172 D C 0.271 176.593 176.300 0.037 0.000 1.164 172 D CA 0.342 54.367 54.000 0.043 0.000 0.870 172 D CB 1.333 42.158 40.800 0.041 0.000 1.160 172 D HN 0.669 nan 8.370 nan 0.000 0.549 173 G N 2.493 111.310 108.800 0.030 0.000 3.257 173 G HA2 0.215 3.905 3.960 -0.450 0.000 0.205 173 G HA3 0.215 3.905 3.960 -0.450 0.000 0.205 173 G C 0.254 175.166 174.900 0.020 0.000 1.234 173 G CA -0.302 44.813 45.100 0.025 0.000 0.918 173 G HN 0.388 nan 8.290 nan 0.000 0.602 174 D N -0.624 119.786 120.400 0.016 0.000 2.149 174 D HA -0.020 4.350 4.640 -0.450 0.000 0.206 174 D C 2.608 178.914 176.300 0.010 0.000 0.967 174 D CA 1.082 55.090 54.000 0.013 0.000 0.848 174 D CB 0.039 40.845 40.800 0.011 0.000 0.998 174 D HN 0.368 nan 8.370 nan 0.000 0.474 175 I N -2.850 117.725 120.570 0.008 0.000 2.454 175 I HA 0.155 4.055 4.170 -0.450 0.000 0.254 175 I C 1.317 177.439 176.117 0.008 0.000 1.156 175 I CA 1.015 62.319 61.300 0.006 0.000 1.433 175 I CB -0.165 37.837 38.000 0.003 0.000 1.082 175 I HN 0.112 nan 8.210 nan 0.000 0.432 176 G N 0.549 109.356 108.800 0.011 0.000 2.563 176 G HA2 0.382 4.072 3.960 -0.450 0.000 0.068 176 G HA3 0.382 4.072 3.960 -0.450 0.000 0.068 176 G C -0.679 174.232 174.900 0.018 0.000 1.001 176 G CA 0.282 45.390 45.100 0.013 0.000 1.188 176 G HN 0.832 nan 8.290 nan 0.000 0.512 177 S N -1.868 113.844 115.700 0.020 0.000 2.688 177 S HA 0.757 4.957 4.470 -0.450 0.000 0.266 177 S C -0.559 174.058 174.600 0.027 0.000 1.061 177 S CA 0.541 58.757 58.200 0.027 0.000 0.844 177 S CB 1.107 64.326 63.200 0.031 0.000 1.103 177 S HN 2.617 nan 8.310 nan 0.000 0.471 178 G N -0.075 108.747 108.800 0.037 0.000 2.556 178 G HA2 0.684 4.374 3.960 -0.450 0.000 0.294 178 G HA3 0.684 4.374 3.960 -0.450 0.000 0.294 178 G C -1.133 173.801 174.900 0.058 0.000 1.516 178 G CA 0.060 45.183 45.100 0.038 0.000 0.824 178 G HN 1.989 nan 8.290 nan 0.000 0.535 179 S N -0.688 115.050 115.700 0.064 0.000 2.572 179 S HA 0.721 4.921 4.470 -0.450 0.000 0.274 179 S C -0.657 174.001 174.600 0.098 0.000 1.150 179 S CA -0.727 57.531 58.200 0.096 0.000 0.944 179 S CB 1.685 64.944 63.200 0.098 0.000 1.071 179 S HN 1.149 nan 8.310 nan 0.000 0.479 180 V N 3.726 123.719 119.914 0.131 0.000 2.567 180 V HA 0.589 4.440 4.120 -0.450 0.000 0.289 180 V C -0.121 176.094 176.094 0.202 0.000 1.049 180 V CA -0.608 61.761 62.300 0.114 0.000 0.969 180 V CB 0.974 32.814 31.823 0.029 0.000 0.995 180 V HN 0.924 nan 8.190 nan 0.000 0.471 181 I N 5.234 125.899 120.570 0.158 0.000 2.512 181 I HA 0.546 4.446 4.170 -0.450 0.000 0.287 181 I C -0.581 175.629 176.117 0.155 0.000 1.069 181 I CA -0.400 61.001 61.300 0.168 0.000 1.056 181 I CB 1.888 39.954 38.000 0.110 0.000 1.229 181 I HN 0.648 nan 8.210 nan 0.000 0.429 182 I N 2.883 123.567 120.570 0.189 0.000 2.957 182 I HA 0.662 4.562 4.170 -0.450 0.000 0.310 182 I C -1.079 175.133 176.117 0.158 0.000 1.063 182 I CA -0.816 60.592 61.300 0.180 0.000 1.033 182 I CB 2.244 40.371 38.000 0.212 0.000 1.230 182 I HN 0.324 nan 8.210 nan 0.000 0.447 183 K N 2.566 123.078 120.400 0.187 0.000 2.375 183 K HA 0.555 4.605 4.320 -0.450 0.000 0.249 183 K C -2.745 173.998 176.600 0.239 0.000 0.942 183 K CA -1.680 54.708 56.287 0.169 0.000 0.806 183 K CB 2.261 34.842 32.500 0.134 0.000 1.227 183 K HN 0.379 nan 8.250 nan 0.000 0.430 184 P HA 0.131 nan 4.420 nan 0.000 0.269 184 P C -0.956 176.473 177.300 0.214 0.000 1.209 184 P CA 0.048 63.194 63.100 0.075 0.000 0.776 184 P CB 0.186 31.903 31.700 0.028 0.000 0.876 185 F N -0.568 119.382 119.950 0.001 0.000 2.769 185 F HA 0.545 4.802 4.527 -0.449 0.000 0.313 185 F C -1.790 174.008 175.800 -0.003 0.000 1.146 185 F CA -1.261 56.740 58.000 0.001 0.000 0.934 185 F CB 0.204 39.208 39.000 0.006 0.000 1.283 185 F HN 0.052 nan 8.300 nan 0.000 0.443 186 V N 0.783 120.848 119.914 0.252 0.000 3.109 186 V HA 0.633 4.483 4.120 -0.450 0.000 0.317 186 V C -1.003 175.248 176.094 0.261 0.000 1.074 186 V CA -0.456 61.919 62.300 0.124 0.000 1.033 186 V CB 1.685 33.556 31.823 0.081 0.000 1.111 186 V HN 0.908 nan 8.190 nan 0.000 0.458 187 D N 1.487 121.970 120.400 0.138 0.000 2.362 187 D HA 0.132 4.502 4.640 -0.450 0.000 0.228 187 D C 0.263 176.617 176.300 0.089 0.000 1.326 187 D CA -0.346 53.747 54.000 0.154 0.000 0.927 187 D CB 1.051 41.981 40.800 0.216 0.000 1.501 187 D HN 0.346 nan 8.370 nan 0.000 0.519 188 M N 1.389 121.035 119.600 0.076 0.000 2.686 188 M HA 0.026 4.236 4.480 -0.450 0.000 0.246 188 M C 1.174 177.521 176.300 0.079 0.000 1.096 188 M CA 0.685 56.022 55.300 0.061 0.000 1.076 188 M CB -0.490 32.138 32.600 0.047 0.000 1.504 188 M HN 0.387 nan 8.290 nan 0.000 0.524 189 E N -0.471 119.787 120.200 0.097 0.000 2.427 189 E HA -0.057 4.024 4.350 -0.450 0.000 0.196 189 E C 0.480 177.188 176.600 0.181 0.000 1.028 189 E CA 0.474 56.938 56.400 0.107 0.000 0.864 189 E CB 0.114 29.872 29.700 0.096 0.000 0.813 189 E HN 0.552 nan 8.360 nan 0.000 0.514 190 H N -1.818 117.275 119.070 0.039 0.000 5.868 190 H HA 0.026 4.312 4.556 -0.450 0.000 0.826 190 H C -2.514 172.831 175.328 0.029 0.000 1.897 190 H CA -0.812 55.255 56.048 0.032 0.000 1.413 190 H CB 0.273 30.056 29.762 0.036 0.000 4.351 190 H HN -0.059 nan 8.280 nan 0.000 0.688 191 P HA -0.221 nan 4.420 nan 0.000 0.221 191 P C 0.332 177.524 177.300 -0.180 0.000 1.151 191 P CA 1.326 64.384 63.100 -0.071 0.000 0.843 191 P CB 0.129 31.812 31.700 -0.028 0.000 0.778 192 E N -1.049 118.954 120.200 -0.328 0.000 1.979 192 E HA 0.109 4.189 4.350 -0.450 0.000 0.285 192 E C 0.803 177.139 176.600 -0.441 0.000 1.188 192 E CA 0.452 56.643 56.400 -0.348 0.000 1.214 192 E CB -0.373 29.166 29.700 -0.268 0.000 1.210 192 E HN 0.096 nan 8.360 nan 0.000 0.477 193 T N -1.535 112.853 114.554 -0.276 0.000 3.415 193 T HA -0.027 4.053 4.350 -0.450 0.000 0.275 193 T C 0.073 174.625 174.700 -0.247 0.000 0.864 193 T CA -0.133 61.861 62.100 -0.177 0.000 0.796 193 T CB -0.033 68.789 68.868 -0.077 0.000 1.240 193 T HN 0.165 nan 8.240 nan 0.000 0.789 194 S N 2.022 117.541 115.700 -0.301 0.000 2.549 194 S HA 0.480 4.680 4.470 -0.450 0.000 0.283 194 S C -0.235 174.053 174.600 -0.520 0.000 1.320 194 S CA -0.216 57.672 58.200 -0.520 0.000 1.058 194 S CB 0.607 63.644 63.200 -0.272 0.000 0.882 194 S HN 0.327 nan 8.310 nan 0.000 0.498 195 I N 3.312 123.439 120.570 -0.739 0.000 2.291 195 I HA 0.197 4.097 4.170 -0.450 0.000 0.292 195 I C 0.532 176.498 176.117 -0.251 0.000 1.064 195 I CA 0.124 61.179 61.300 -0.409 0.000 1.269 195 I CB 0.359 38.153 38.000 -0.344 0.000 1.418 195 I HN 0.470 nan 8.210 nan 0.000 0.485 196 K N 7.431 127.721 120.400 -0.183 0.000 2.205 196 K HA 0.657 4.707 4.320 -0.450 0.000 0.279 196 K C -1.372 175.163 176.600 -0.108 0.000 1.027 196 K CA -0.588 55.621 56.287 -0.129 0.000 0.932 196 K CB 1.061 33.490 32.500 -0.117 0.000 1.032 196 K HN 0.551 nan 8.250 nan 0.000 0.466 197 L N 3.402 124.576 121.223 -0.081 0.000 2.614 197 L HA 0.324 4.395 4.340 -0.450 0.000 0.264 197 L C -1.806 175.032 176.870 -0.053 0.000 0.940 197 L CA -0.239 54.559 54.840 -0.071 0.000 0.903 197 L CB 1.775 43.799 42.059 -0.058 0.000 1.306 197 L HN 0.693 nan 8.230 nan 0.000 0.410 198 E N 5.792 125.960 120.200 -0.053 0.000 2.256 198 E HA 0.471 4.551 4.350 -0.450 0.000 0.267 198 E C -1.183 175.395 176.600 -0.036 0.000 0.892 198 E CA -0.816 55.561 56.400 -0.038 0.000 0.775 198 E CB 2.702 32.381 29.700 -0.035 0.000 1.207 198 E HN 0.766 nan 8.360 nan 0.000 0.420 199 M N 2.886 122.471 119.600 -0.026 0.000 2.031 199 M HA 0.212 4.422 4.480 -0.450 0.000 0.273 199 M C -0.989 175.302 176.300 -0.015 0.000 0.904 199 M CA -0.439 54.848 55.300 -0.022 0.000 0.963 199 M CB 0.998 33.585 32.600 -0.022 0.000 1.707 199 M HN 0.232 nan 8.290 nan 0.000 0.427 200 D N 2.356 122.749 120.400 -0.012 0.000 2.219 200 D HA -0.056 4.314 4.640 -0.450 0.000 0.205 200 D C 0.262 176.556 176.300 -0.010 0.000 0.970 200 D CA 1.256 55.250 54.000 -0.011 0.000 0.851 200 D CB 0.421 41.215 40.800 -0.010 0.000 0.943 200 D HN 0.673 nan 8.370 nan 0.000 0.488 201 Q N -0.245 119.549 119.800 -0.009 0.000 2.352 201 Q HA 0.225 4.295 4.340 -0.450 0.000 0.270 201 Q C -2.945 173.050 176.000 -0.009 0.000 1.006 201 Q CA -1.728 54.069 55.803 -0.009 0.000 0.880 201 Q CB 3.011 31.744 28.738 -0.008 0.000 1.392 201 Q HN -0.126 nan 8.270 nan 0.000 0.401 202 P HA 0.075 nan 4.420 nan 0.000 0.271 202 P C -0.537 176.757 177.300 -0.009 0.000 1.216 202 P CA -0.008 63.085 63.100 -0.011 0.000 0.776 202 P CB 0.984 32.679 31.700 -0.009 0.000 0.881 203 V N -0.910 118.996 119.914 -0.013 0.000 2.914 203 V HA 0.679 4.529 4.120 -0.450 0.000 0.314 203 V C -0.599 175.489 176.094 -0.010 0.000 1.084 203 V CA -0.815 61.481 62.300 -0.007 0.000 0.963 203 V CB 2.306 34.130 31.823 0.000 0.000 1.025 203 V HN 0.496 nan 8.190 nan 0.000 0.432 204 D N 2.782 123.178 120.400 -0.006 0.000 2.358 204 D HA 0.489 4.859 4.640 -0.450 0.000 0.253 204 D C -1.258 175.035 176.300 -0.013 0.000 1.288 204 D CA -0.113 53.884 54.000 -0.005 0.000 0.950 204 D CB 1.191 41.989 40.800 -0.004 0.000 1.197 204 D HN 0.684 nan 8.370 nan 0.000 0.550 205 L N 2.016 123.239 121.223 0.000 0.000 2.362 205 L HA 0.538 4.608 4.340 -0.450 0.000 0.271 205 L C 0.078 176.884 176.870 -0.107 0.000 1.002 205 L CA -0.706 54.072 54.840 -0.104 0.000 0.818 205 L CB 2.420 44.391 42.059 -0.147 0.000 1.298 205 L HN 0.188 nan 8.230 nan 0.000 0.420 206 T N 2.196 116.595 114.554 -0.258 0.000 2.797 206 T HA 0.659 4.739 4.350 -0.450 0.000 0.279 206 T C -0.710 173.808 174.700 -0.303 0.000 0.991 206 T CA -0.235 61.803 62.100 -0.104 0.000 0.979 206 T CB 0.883 69.734 68.868 -0.028 0.000 0.943 206 T HN 0.118 nan 8.240 nan 0.000 0.444 207 F N 0.367 120.375 119.950 0.096 0.000 2.661 207 F HA 0.701 4.958 4.527 -0.450 0.000 0.347 207 F C 1.022 176.888 175.800 0.110 0.000 1.086 207 F CA -1.292 56.770 58.000 0.102 0.000 1.016 207 F CB 0.962 40.051 39.000 0.149 0.000 1.368 207 F HN 0.600 nan 8.300 nan 0.000 0.505 208 G N -0.047 108.976 108.800 0.372 0.000 2.333 208 G HA2 0.457 4.147 3.960 -0.450 0.000 0.290 208 G HA3 0.457 4.147 3.960 -0.450 0.000 0.290 208 G C 0.543 175.593 174.900 0.250 0.000 1.150 208 G CA 0.019 45.314 45.100 0.326 0.000 0.895 208 G HN 0.915 nan 8.290 nan 0.000 0.444 209 A N 3.376 126.279 122.820 0.137 0.000 1.892 209 A HA -0.169 3.881 4.320 -0.450 0.000 0.218 209 A C 2.385 179.955 177.584 -0.023 0.000 1.188 209 A CA 2.451 54.515 52.037 0.045 0.000 0.631 209 A CB -0.436 18.575 19.000 0.018 0.000 0.822 209 A HN 0.756 nan 8.150 nan 0.000 0.447 210 K N -0.451 119.911 120.400 -0.064 0.000 2.015 210 K HA -0.255 3.795 4.320 -0.450 0.000 0.220 210 K C 1.593 178.010 176.600 -0.305 0.000 1.055 210 K CA 2.637 58.777 56.287 -0.246 0.000 0.951 210 K CB -1.161 31.084 32.500 -0.424 0.000 0.725 210 K HN 0.511 nan 8.250 nan 0.000 0.449 211 Y N 0.779 121.067 120.300 -0.019 0.000 2.145 211 Y HA -0.060 4.220 4.550 -0.450 0.000 0.286 211 Y C 2.320 178.139 175.900 -0.136 0.000 1.145 211 Y CA 1.550 59.629 58.100 -0.035 0.000 1.148 211 Y CB -0.455 38.021 38.460 0.026 0.000 0.981 211 Y HN -0.020 nan 8.280 nan 0.000 0.507 212 L N -0.440 120.772 121.223 -0.019 0.000 2.043 212 L HA -0.279 3.792 4.340 -0.450 0.000 0.212 212 L C 2.293 178.997 176.870 -0.278 0.000 1.075 212 L CA 1.290 55.989 54.840 -0.235 0.000 0.752 212 L CB -0.782 41.166 42.059 -0.184 0.000 0.891 212 L HN 0.318 nan 8.230 nan 0.000 0.432 213 L N -0.641 120.458 121.223 -0.207 0.000 2.042 213 L HA -0.276 3.794 4.340 -0.450 0.000 0.210 213 L C 2.279 179.022 176.870 -0.211 0.000 1.076 213 L CA 1.398 56.109 54.840 -0.215 0.000 0.749 213 L CB -0.734 41.223 42.059 -0.170 0.000 0.893 213 L HN 0.375 nan 8.230 nan 0.000 0.432 214 D N 0.298 120.592 120.400 -0.176 0.000 2.117 214 D HA -0.144 4.227 4.640 -0.450 0.000 0.198 214 D C 2.275 178.424 176.300 -0.252 0.000 0.982 214 D CA 1.291 55.210 54.000 -0.135 0.000 0.828 214 D CB 0.018 40.799 40.800 -0.032 0.000 0.967 214 D HN 0.371 nan 8.370 nan 0.000 0.464 215 I N 1.970 122.293 120.570 -0.412 0.000 2.530 215 I HA -0.205 3.695 4.170 -0.450 0.000 0.257 215 I C 2.330 178.120 176.117 -0.544 0.000 1.179 215 I CA 0.743 61.540 61.300 -0.838 0.000 1.440 215 I CB -0.230 37.303 38.000 -0.779 0.000 1.087 215 I HN 0.087 nan 8.210 nan 0.000 0.440 216 I N -0.894 119.469 120.570 -0.345 0.000 3.684 216 I HA -0.065 3.836 4.170 -0.450 0.000 0.304 216 I C 1.974 177.933 176.117 -0.264 0.000 1.278 216 I CA 0.407 61.574 61.300 -0.222 0.000 1.272 216 I CB -0.579 37.226 38.000 -0.325 0.000 1.029 216 I HN 0.233 nan 8.210 nan 0.000 0.458 217 K N 1.673 121.916 120.400 -0.261 0.000 2.486 217 K HA 0.139 4.189 4.320 -0.450 0.000 0.194 217 K C 1.650 178.096 176.600 -0.257 0.000 1.033 217 K CA 0.912 57.081 56.287 -0.197 0.000 1.004 217 K CB -0.236 32.201 32.500 -0.105 0.000 0.798 217 K HN 0.309 nan 8.250 nan 0.000 0.495 218 G N 0.689 109.201 108.800 -0.480 0.000 2.920 218 G HA2 -0.082 3.608 3.960 -0.450 0.000 0.208 218 G HA3 -0.082 3.608 3.960 -0.450 0.000 0.208 218 G C 0.996 175.130 174.900 -1.276 0.000 1.159 218 G CA -0.139 44.485 45.100 -0.793 0.000 0.784 218 G HN 0.264 nan 8.290 nan 0.000 0.535 219 S N 1.176 116.386 115.700 -0.817 0.000 2.402 219 S HA -0.131 4.069 4.470 -0.450 0.000 0.229 219 S C 2.561 177.048 174.600 -0.187 0.000 1.021 219 S CA 1.285 59.265 58.200 -0.367 0.000 0.974 219 S CB -0.150 62.979 63.200 -0.119 0.000 0.800 219 S HN 0.604 nan 8.310 nan 0.000 0.484 220 S N 0.955 116.542 115.700 -0.187 0.000 2.653 220 S HA 0.158 4.358 4.470 -0.450 0.000 0.233 220 S C 1.214 175.770 174.600 -0.073 0.000 0.970 220 S CA 0.440 58.579 58.200 -0.102 0.000 0.947 220 S CB -0.409 62.732 63.200 -0.098 0.000 0.771 220 S HN 0.421 nan 8.310 nan 0.000 0.538 221 L N -0.540 120.629 121.223 -0.090 0.000 2.609 221 L HA 0.389 4.459 4.340 -0.450 0.000 0.230 221 L C 0.985 177.896 176.870 0.068 0.000 1.064 221 L CA 0.033 54.869 54.840 -0.007 0.000 0.873 221 L CB 0.428 42.493 42.059 0.009 0.000 1.139 221 L HN 0.282 nan 8.230 nan 0.000 0.490 222 S N -1.406 114.359 115.700 0.108 0.000 2.627 222 S HA 0.287 4.487 4.470 -0.450 0.000 0.283 222 S C -0.381 174.315 174.600 0.159 0.000 1.127 222 S CA -0.574 57.733 58.200 0.177 0.000 0.863 222 S CB 1.657 65.027 63.200 0.284 0.000 1.121 222 S HN 0.016 nan 8.310 nan 0.000 0.479 223 D N 1.213 121.686 120.400 0.121 0.000 2.323 223 D HA 0.191 4.562 4.640 -0.450 0.000 0.209 223 D C 0.085 176.435 176.300 0.082 0.000 0.973 223 D CA 0.869 54.923 54.000 0.090 0.000 0.874 223 D CB 0.218 41.056 40.800 0.063 0.000 0.930 223 D HN 0.355 nan 8.370 nan 0.000 0.521 224 R N -0.243 120.317 120.500 0.100 0.000 2.548 224 R HA 0.450 4.520 4.340 -0.450 0.000 0.280 224 R C -1.189 175.140 176.300 0.047 0.000 1.061 224 R CA -0.575 55.556 56.100 0.051 0.000 0.915 224 R CB 2.885 33.173 30.300 -0.021 0.000 1.210 224 R HN -0.157 nan 8.270 nan 0.000 0.442 225 V N 1.167 121.074 119.914 -0.013 0.000 2.973 225 V HA 0.871 4.721 4.120 -0.450 0.000 0.314 225 V C -0.153 175.759 176.094 -0.303 0.000 1.066 225 V CA -0.247 61.884 62.300 -0.281 0.000 1.021 225 V CB 1.834 33.470 31.823 -0.311 0.000 1.076 225 V HN 0.873 nan 8.190 nan 0.000 0.462 226 G N 4.691 113.249 108.800 -0.402 0.000 2.643 226 G HA2 0.691 4.381 3.960 -0.450 0.000 0.305 226 G HA3 0.691 4.381 3.960 -0.450 0.000 0.305 226 G C -1.403 173.242 174.900 -0.425 0.000 1.387 226 G CA -0.575 44.321 45.100 -0.341 0.000 0.982 226 G HN 0.720 nan 8.290 nan 0.000 0.501 227 I N 1.427 121.736 120.570 -0.436 0.000 2.466 227 I HA 0.499 4.399 4.170 -0.450 0.000 0.289 227 I C -0.340 175.456 176.117 -0.535 0.000 1.026 227 I CA -0.859 60.085 61.300 -0.595 0.000 1.078 227 I CB 2.412 40.079 38.000 -0.555 0.000 1.249 227 I HN 0.327 nan 8.210 nan 0.000 0.429 228 R N 6.570 126.670 120.500 -0.667 0.000 2.621 228 R HA 0.806 4.876 4.340 -0.450 0.000 0.292 228 R C -1.431 174.530 176.300 -0.564 0.000 0.969 228 R CA -0.758 55.012 56.100 -0.550 0.000 0.887 228 R CB 2.285 32.167 30.300 -0.696 0.000 1.180 228 R HN 0.471 nan 8.270 nan 0.000 0.450 229 L N 0.673 121.747 121.223 -0.248 0.000 2.354 229 L HA 0.701 4.771 4.340 -0.450 0.000 0.269 229 L C -0.261 176.700 176.870 0.151 0.000 1.005 229 L CA -0.888 53.913 54.840 -0.066 0.000 0.819 229 L CB 2.229 44.273 42.059 -0.025 0.000 1.311 229 L HN 0.589 nan 8.230 nan 0.000 0.423 230 S N -0.485 115.344 115.700 0.216 0.000 2.548 230 S HA 0.382 4.582 4.470 -0.450 0.000 0.276 230 S C 0.460 175.120 174.600 0.100 0.000 1.129 230 S CA -0.489 57.827 58.200 0.192 0.000 0.931 230 S CB 1.910 65.258 63.200 0.248 0.000 1.068 230 S HN 0.625 nan 8.310 nan 0.000 0.480 231 S N 3.190 118.920 115.700 0.051 0.000 2.348 231 S HA -0.056 4.144 4.470 -0.450 0.000 0.221 231 S C 0.611 175.231 174.600 0.033 0.000 1.033 231 S CA 1.136 59.352 58.200 0.027 0.000 1.010 231 S CB -0.393 62.814 63.200 0.011 0.000 0.891 231 S HN 0.852 nan 8.310 nan 0.000 0.442 232 E N 1.347 121.563 120.200 0.027 0.000 2.464 232 E HA 0.613 4.694 4.350 -0.450 0.000 0.260 232 E C -0.537 176.090 176.600 0.044 0.000 1.318 232 E CA -0.325 56.093 56.400 0.030 0.000 1.571 232 E CB 0.381 30.084 29.700 0.005 0.000 1.525 232 E HN 0.424 nan 8.360 nan 0.000 0.449 233 A N 1.265 124.134 122.820 0.082 0.000 2.586 233 A HA 0.358 4.408 4.320 -0.450 0.000 0.298 233 A C -2.973 174.724 177.584 0.189 0.000 1.013 233 A CA -1.329 50.781 52.037 0.122 0.000 0.707 233 A CB 0.626 19.688 19.000 0.104 0.000 1.276 233 A HN 0.020 nan 8.150 nan 0.000 0.414 234 P HA 0.351 nan 4.420 nan 0.000 0.264 234 P C 0.096 177.575 177.300 0.298 0.000 1.183 234 P CA 0.672 63.924 63.100 0.253 0.000 0.763 234 P CB 0.688 32.552 31.700 0.273 0.000 0.807 235 A N 3.868 126.839 122.820 0.252 0.000 2.371 235 A HA 0.359 4.409 4.320 -0.450 0.000 0.257 235 A C -0.316 177.073 177.584 -0.324 0.000 1.089 235 A CA -0.353 51.642 52.037 -0.071 0.000 0.794 235 A CB -0.236 18.718 19.000 -0.077 0.000 1.029 235 A HN 0.667 nan 8.150 nan 0.000 0.488 236 L N 2.649 123.448 121.223 -0.707 0.000 2.294 236 L HA 0.670 4.741 4.340 -0.450 0.000 0.283 236 L C -1.584 174.761 176.870 -0.875 0.000 1.015 236 L CA -0.519 53.860 54.840 -0.768 0.000 0.831 236 L CB 0.308 41.917 42.059 -0.749 0.000 1.217 236 L HN 0.625 nan 8.230 nan 0.000 0.420 237 F N 3.563 123.260 119.950 -0.422 0.000 2.422 237 F HA 0.604 4.861 4.527 -0.450 0.000 0.333 237 F C 0.250 175.828 175.800 -0.370 0.000 1.095 237 F CA -0.308 57.453 58.000 -0.398 0.000 1.038 237 F CB 1.682 40.505 39.000 -0.295 0.000 1.156 237 F HN 0.475 nan 8.300 nan 0.000 0.483 238 Q N 1.894 121.477 119.800 -0.361 0.000 2.456 238 Q HA 0.638 4.708 4.340 -0.450 0.000 0.284 238 Q C -2.220 173.437 176.000 -0.571 0.000 1.061 238 Q CA -0.694 54.926 55.803 -0.305 0.000 0.799 238 Q CB 2.210 30.772 28.738 -0.294 0.000 1.445 238 Q HN 0.570 nan 8.270 nan 0.000 0.411 239 F N 1.155 121.189 119.950 0.140 0.000 2.557 239 F HA 0.365 4.622 4.527 -0.451 0.000 0.316 239 F C -0.838 175.042 175.800 0.134 0.000 1.141 239 F CA -0.778 57.303 58.000 0.135 0.000 0.922 239 F CB 1.988 41.101 39.000 0.188 0.000 1.194 239 F HN 0.457 nan 8.300 nan 0.000 0.443 240 D N 3.142 123.688 120.400 0.244 0.000 2.225 240 D HA 0.610 4.980 4.640 -0.450 0.000 0.249 240 D C -0.226 176.186 176.300 0.187 0.000 1.052 240 D CA -0.090 54.033 54.000 0.205 0.000 0.909 240 D CB 1.227 42.102 40.800 0.124 0.000 1.186 240 D HN 0.288 nan 8.370 nan 0.000 0.431 241 L N 0.765 122.088 121.223 0.166 0.000 2.335 241 L HA 0.457 4.527 4.340 -0.450 0.000 0.268 241 L C 0.033 176.953 176.870 0.085 0.000 1.016 241 L CA -1.315 53.592 54.840 0.110 0.000 0.805 241 L CB 0.672 42.779 42.059 0.079 0.000 1.311 241 L HN 0.101 nan 8.230 nan 0.000 0.456 242 K N 0.700 121.136 120.400 0.060 0.000 2.110 242 K HA 0.301 4.351 4.320 -0.450 0.000 0.260 242 K C -0.196 176.426 176.600 0.037 0.000 1.126 242 K CA 0.029 56.344 56.287 0.047 0.000 1.005 242 K CB 0.137 32.660 32.500 0.038 0.000 1.336 242 K HN 0.557 nan 8.250 nan 0.000 0.369 243 S N 1.154 116.882 115.700 0.047 0.000 3.373 243 S HA 0.153 4.353 4.470 -0.450 0.000 0.728 243 S C 0.274 174.883 174.600 0.016 0.000 0.612 243 S CA 0.702 58.923 58.200 0.036 0.000 1.473 243 S CB -1.414 61.797 63.200 0.019 0.000 0.990 243 S HN 1.777 nan 8.310 nan 0.000 0.936 244 G N 3.123 111.941 108.800 0.030 0.000 2.447 244 G HA2 0.439 4.130 3.960 -0.450 0.000 0.220 244 G HA3 0.439 4.130 3.960 -0.450 0.000 0.220 244 G C -0.709 174.215 174.900 0.040 0.000 1.261 244 G CA 0.057 45.089 45.100 -0.114 0.000 1.000 244 G HN 2.195 nan 8.290 nan 0.000 0.515 245 F N -3.570 116.395 119.950 0.025 0.000 3.332 245 F HA 0.842 5.100 4.527 -0.449 0.000 0.327 245 F C -1.505 174.297 175.800 0.003 0.000 1.128 245 F CA -1.055 56.963 58.000 0.030 0.000 0.854 245 F CB 1.262 40.268 39.000 0.010 0.000 1.500 245 F HN 1.344 nan 8.300 nan 0.000 0.485 246 L N 2.188 123.646 121.223 0.391 0.000 2.580 246 L HA 0.516 4.586 4.340 -0.450 0.000 0.266 246 L C -1.675 175.288 176.870 0.154 0.000 0.955 246 L CA -0.202 54.718 54.840 0.134 0.000 0.886 246 L CB 1.994 44.117 42.059 0.106 0.000 1.263 246 L HN 0.807 nan 8.230 nan 0.000 0.406 247 Q N 3.420 123.192 119.800 -0.046 0.000 2.375 247 Q HA 0.695 4.766 4.340 -0.450 0.000 0.271 247 Q C -1.696 174.126 176.000 -0.297 0.000 1.074 247 Q CA -0.727 55.000 55.803 -0.127 0.000 0.808 247 Q CB 2.403 30.986 28.738 -0.257 0.000 1.327 247 Q HN 0.471 nan 8.270 nan 0.000 0.441 248 F N 1.498 121.347 119.950 -0.169 0.000 2.449 248 F HA 0.463 4.722 4.527 -0.447 0.000 0.342 248 F C -0.909 174.791 175.800 -0.166 0.000 1.127 248 F CA -0.977 56.993 58.000 -0.049 0.000 0.975 248 F CB 1.001 40.064 39.000 0.105 0.000 1.146 248 F HN 0.458 nan 8.300 nan 0.000 0.444 249 F N 4.588 124.696 119.950 0.265 0.000 2.371 249 F HA 0.481 4.737 4.527 -0.450 0.000 0.363 249 F C -0.271 175.664 175.800 0.225 0.000 1.122 249 F CA -0.761 57.356 58.000 0.195 0.000 1.129 249 F CB 1.169 40.233 39.000 0.107 0.000 1.173 249 F HN 0.243 nan 8.300 nan 0.000 0.489 250 L N 3.947 125.414 121.223 0.406 0.000 2.313 250 L HA 0.787 4.857 4.340 -0.450 0.000 0.283 250 L C -0.281 176.788 176.870 0.332 0.000 1.013 250 L CA -0.723 54.327 54.840 0.351 0.000 0.816 250 L CB 1.264 43.585 42.059 0.436 0.000 1.236 250 L HN 0.608 nan 8.230 nan 0.000 0.419 251 A N 7.819 130.723 122.820 0.140 0.000 2.347 251 A HA 0.576 4.626 4.320 -0.450 0.000 0.287 251 A C -2.355 175.189 177.584 -0.067 0.000 1.199 251 A CA -1.249 50.805 52.037 0.028 0.000 0.851 251 A CB -0.745 18.201 19.000 -0.091 0.000 1.118 251 A HN 0.614 nan 8.150 nan 0.000 0.525 252 P HA 0.032 nan 4.420 nan 0.000 0.267 252 P C -0.314 176.783 177.300 -0.338 0.000 1.200 252 P CA -0.123 62.705 63.100 -0.453 0.000 0.772 252 P CB 0.564 31.960 31.700 -0.507 0.000 0.855 253 K N 1.403 121.619 120.400 -0.307 0.000 2.489 253 K HA 0.042 4.093 4.320 -0.450 0.000 0.278 253 K C 0.771 177.343 176.600 -0.046 0.000 1.000 253 K CA 0.138 56.316 56.287 -0.181 0.000 1.012 253 K CB -0.007 32.443 32.500 -0.084 0.000 0.903 253 K HN 0.239 nan 8.250 nan 0.000 0.485 254 F N 1.484 121.405 119.950 -0.049 0.000 2.164 254 F HA 0.061 4.318 4.527 -0.450 0.000 0.287 254 F C 1.862 177.645 175.800 -0.027 0.000 1.086 254 F CA 0.841 58.819 58.000 -0.037 0.000 1.249 254 F CB -0.123 38.864 39.000 -0.021 0.000 1.059 254 F HN 0.708 nan 8.300 nan 0.000 0.490 255 N N -2.010 116.809 118.700 0.199 0.000 1.960 255 N HA -0.050 4.420 4.740 -0.450 0.000 0.271 255 N C -0.602 174.957 175.510 0.082 0.000 1.288 255 N CA 0.324 53.440 53.050 0.109 0.000 0.759 255 N CB 0.413 38.963 38.487 0.104 0.000 1.444 255 N HN 0.236 nan 8.380 nan 0.000 0.574 256 D N -0.317 120.136 120.400 0.089 0.000 2.650 256 D HA 0.479 4.849 4.640 -0.450 0.000 0.255 256 D C 0.353 176.608 176.300 -0.074 0.000 1.135 256 D CA 0.340 54.363 54.000 0.038 0.000 1.099 256 D CB 1.193 42.035 40.800 0.068 0.000 1.273 256 D HN -0.054 nan 8.370 nan 0.000 0.628 257 E N -0.722 119.403 120.200 -0.124 0.000 3.943 257 E HA -0.154 3.927 4.350 -0.450 0.000 0.159 257 E C -0.236 176.254 176.600 -0.184 0.000 1.001 257 E CA 1.427 57.674 56.400 -0.255 0.000 2.707 257 E CB -1.551 27.838 29.700 -0.518 0.000 1.555 257 E HN 0.697 nan 8.360 nan 0.000 0.602 258 E N 0.000 120.147 120.200 -0.088 0.000 2.725 258 E HA 0.000 4.080 4.350 -0.450 0.000 0.291 258 E CA 0.000 56.429 56.400 0.049 0.000 0.976 258 E CB 0.000 29.846 29.700 0.243 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440