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 1uli_1_A DATA FIRST_RESID 17 DATA SEQUENCE WADADIAELV DERTGRLDPR IYTDEALYEQ ELERIFGRSW LLMGHETQIP DATA SEQUENCE KAGDFMTNYM GEDPVMVVRQ KNGEIRVFLN QCRHRGMRIC RADGGNAKSF DATA SEQUENCE TCSYHGWAYD TGGNLVSVPF EEQAFPGLRK EDWGPLQARV ETYKGLIFAN DATA SEQUENCE WDADAPDLDT YLGEAKFYMD HMLDRTEAGT EAIPGIQKWV IPCNWKFAAE DATA SEQUENCE QFCSDMYHAG TTSHLSGILA GLPXXXXXXX XXXXTEGIQY RATWGGHGSG DATA SEQUENCE FYIGDPNLLL AIMGPKVTEY WTQGPAAEKA SERLGSTERG QQLMAQHMTI DATA SEQUENCE FPTCSFLPGI NTIRAWHPRG PNEIEVWAFT VVDADAPEEM KEEYRQQTLR DATA SEQUENCE TFSAGGVFEQ DDGENWVEIQ QVLRGHKARS RPFNAEMGLG QTDSDNPDYP DATA SEQUENCE GTISYVYSEE AARGLYTQWV RMMTSPDWAA LDATR 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 17 W HA 0.000 nan 4.660 nan 0.000 0.303 17 W C 0.000 176.507 176.519 -0.019 0.000 1.175 17 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 17 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 18 A N 2.049 124.970 122.820 0.168 0.000 2.386 18 A HA 0.283 4.602 4.320 -0.000 0.000 0.248 18 A C 1.086 178.748 177.584 0.130 0.000 1.082 18 A CA 0.394 52.495 52.037 0.106 0.000 0.789 18 A CB 0.502 19.532 19.000 0.051 0.000 1.025 18 A HN 0.687 nan 8.150 nan 0.000 0.490 19 D N 1.572 122.009 120.400 0.061 0.000 2.123 19 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 19 D C 2.166 178.487 176.300 0.035 0.000 0.992 19 D CA 2.040 56.054 54.000 0.024 0.000 0.833 19 D CB -0.311 40.484 40.800 -0.007 0.000 0.954 19 D HN 0.648 nan 8.370 nan 0.000 0.455 20 A N 0.887 123.733 122.820 0.044 0.000 1.969 20 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 20 A C 1.779 179.411 177.584 0.080 0.000 1.169 20 A CA 1.477 53.541 52.037 0.044 0.000 0.635 20 A CB -0.243 18.776 19.000 0.032 0.000 0.810 20 A HN 0.024 nan 8.150 nan 0.000 0.445 21 D N 0.031 120.511 120.400 0.134 0.000 2.144 21 D HA -0.075 4.564 4.640 -0.000 0.000 0.200 21 D C 1.823 178.295 176.300 0.287 0.000 0.978 21 D CA 0.975 55.113 54.000 0.230 0.000 0.833 21 D CB -0.262 40.713 40.800 0.293 0.000 0.961 21 D HN 0.530 nan 8.370 nan 0.000 0.470 22 I N 1.153 121.848 120.570 0.209 0.000 2.252 22 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 22 I C 2.460 178.608 176.117 0.052 0.000 1.102 22 I CA 0.907 62.231 61.300 0.039 0.000 1.385 22 I CB -0.202 37.727 38.000 -0.119 0.000 1.064 22 I HN -0.090 nan 8.210 nan 0.000 0.414 23 A N 0.494 123.337 122.820 0.038 0.000 1.978 23 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 23 A C 2.127 179.736 177.584 0.042 0.000 1.170 23 A CA 1.701 53.758 52.037 0.032 0.000 0.636 23 A CB -0.596 18.412 19.000 0.014 0.000 0.810 23 A HN 0.481 nan 8.150 nan 0.000 0.448 24 E N -0.273 119.959 120.200 0.054 0.000 2.418 24 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 24 E C 1.504 178.116 176.600 0.019 0.000 1.026 24 E CA 0.398 56.822 56.400 0.040 0.000 0.862 24 E CB -0.200 29.534 29.700 0.057 0.000 0.799 24 E HN 0.662 nan 8.360 nan 0.000 0.518 25 L N 0.295 121.532 121.223 0.023 0.000 2.376 25 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 25 L C 0.376 177.172 176.870 -0.124 0.000 1.133 25 L CA 0.307 55.114 54.840 -0.054 0.000 0.816 25 L CB 0.267 42.283 42.059 -0.073 0.000 0.933 25 L HN -0.090 nan 8.230 nan 0.000 0.449 26 V N -0.515 119.365 119.914 -0.058 0.000 2.638 26 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 26 V C -1.263 174.806 176.094 -0.041 0.000 1.052 26 V CA -0.689 61.559 62.300 -0.087 0.000 0.885 26 V CB 2.331 34.141 31.823 -0.023 0.000 0.999 26 V HN -0.057 nan 8.190 nan 0.000 0.424 27 D N 2.815 123.182 120.400 -0.055 0.000 2.389 27 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 27 D C 0.865 177.148 176.300 -0.027 0.000 1.239 27 D CA -0.378 53.603 54.000 -0.031 0.000 0.925 27 D CB 1.643 42.425 40.800 -0.031 0.000 1.145 27 D HN 0.787 nan 8.370 nan 0.000 0.542 28 E N 2.970 123.161 120.200 -0.016 0.000 2.427 28 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 28 E C 1.530 178.123 176.600 -0.011 0.000 1.028 28 E CA 0.050 56.443 56.400 -0.011 0.000 0.864 28 E CB 0.347 30.041 29.700 -0.010 0.000 0.813 28 E HN 0.264 nan 8.360 nan 0.000 0.514 29 R N 1.049 121.543 120.500 -0.010 0.000 2.066 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 29 R C 2.021 178.317 176.300 -0.007 0.000 1.131 29 R CA 2.122 58.217 56.100 -0.007 0.000 0.955 29 R CB -0.269 30.028 30.300 -0.006 0.000 0.851 29 R HN 0.380 nan 8.270 nan 0.000 0.432 30 T N -3.841 110.708 114.554 -0.009 0.000 3.014 30 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 30 T C 0.798 175.492 174.700 -0.010 0.000 1.060 30 T CA 0.429 62.524 62.100 -0.008 0.000 1.040 30 T CB 0.752 69.614 68.868 -0.009 0.000 0.971 30 T HN 0.411 nan 8.240 nan 0.000 0.497 31 G N 2.292 111.084 108.800 -0.014 0.000 2.643 31 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.280 31 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.280 31 G C -0.538 174.350 174.900 -0.020 0.000 1.120 31 G CA -0.788 44.303 45.100 -0.015 0.000 1.165 31 G HN 0.586 nan 8.290 nan 0.000 0.540 32 R N -0.076 120.397 120.500 -0.044 0.000 2.621 32 R HA 0.672 5.012 4.340 -0.000 0.000 0.284 32 R C -0.354 175.871 176.300 -0.124 0.000 0.998 32 R CA -0.765 55.301 56.100 -0.058 0.000 0.895 32 R CB 1.881 32.149 30.300 -0.053 0.000 1.195 32 R HN 0.320 nan 8.270 nan 0.000 0.450 33 L N 1.557 122.691 121.223 -0.148 0.000 2.381 33 L HA 0.354 4.693 4.340 -0.000 0.000 0.274 33 L C -0.017 176.663 176.870 -0.316 0.000 0.988 33 L CA -0.891 53.774 54.840 -0.292 0.000 0.824 33 L CB 2.223 44.052 42.059 -0.384 0.000 1.263 33 L HN 0.410 nan 8.230 nan 0.000 0.410 34 D N 4.617 124.807 120.400 -0.350 0.000 2.343 34 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 34 D C -1.838 174.189 176.300 -0.454 0.000 1.187 34 D CA -1.498 52.297 54.000 -0.342 0.000 0.875 34 D CB 2.159 42.823 40.800 -0.227 0.000 1.136 34 D HN 0.243 nan 8.370 nan 0.000 0.469 35 P HA -0.018 nan 4.420 nan 0.000 0.226 35 P C 1.023 178.216 177.300 -0.178 0.000 1.153 35 P CA 0.628 63.498 63.100 -0.383 0.000 0.777 35 P CB 0.231 31.566 31.700 -0.609 0.000 0.794 36 R N 0.191 120.571 120.500 -0.200 0.000 2.241 36 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 36 R C 2.232 178.395 176.300 -0.228 0.000 1.101 36 R CA 1.001 57.031 56.100 -0.115 0.000 0.995 36 R CB -1.031 29.264 30.300 -0.008 0.000 0.870 36 R HN 0.363 nan 8.270 nan 0.000 0.463 37 I N -2.586 117.693 120.570 -0.486 0.000 2.567 37 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 37 I C 0.892 176.619 176.117 -0.650 0.000 1.184 37 I CA 1.454 62.340 61.300 -0.691 0.000 1.451 37 I CB -0.267 36.999 38.000 -1.224 0.000 1.089 37 I HN 0.002 nan 8.210 nan 0.000 0.441 38 Y N 1.769 121.884 120.300 -0.309 0.000 2.482 38 Y HA 0.101 4.650 4.550 -0.000 0.000 0.270 38 Y C 2.416 178.265 175.900 -0.085 0.000 1.152 38 Y CA 0.799 58.740 58.100 -0.265 0.000 1.292 38 Y CB -0.195 38.124 38.460 -0.236 0.000 1.070 38 Y HN 0.387 nan 8.280 nan 0.000 0.528 39 T N -5.175 109.422 114.554 0.071 0.000 2.980 39 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 39 T C 0.405 175.160 174.700 0.092 0.000 0.962 39 T CA -0.266 61.887 62.100 0.088 0.000 0.932 39 T CB -0.090 68.833 68.868 0.093 0.000 1.188 39 T HN 0.057 nan 8.240 nan 0.000 0.500 40 D N 1.979 122.435 120.400 0.092 0.000 2.417 40 D HA 0.025 4.665 4.640 -0.000 0.000 0.250 40 D C 0.669 177.085 176.300 0.193 0.000 1.166 40 D CA 0.083 54.178 54.000 0.160 0.000 0.881 40 D CB 1.074 41.985 40.800 0.185 0.000 1.164 40 D HN 0.163 nan 8.370 nan 0.000 0.467 41 E N 2.934 123.254 120.200 0.200 0.000 2.106 41 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 41 E C 1.701 178.463 176.600 0.270 0.000 0.984 41 E CA 0.711 57.240 56.400 0.215 0.000 0.806 41 E CB -0.070 29.724 29.700 0.156 0.000 0.750 41 E HN 0.635 nan 8.360 nan 0.000 0.458 42 A N 1.198 124.185 122.820 0.279 0.000 1.898 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 42 A C 2.362 180.077 177.584 0.218 0.000 1.181 42 A CA 0.804 53.014 52.037 0.288 0.000 0.620 42 A CB -0.653 18.591 19.000 0.406 0.000 0.819 42 A HN 0.160 nan 8.150 nan 0.000 0.442 43 L N -1.896 119.399 121.223 0.120 0.000 2.079 43 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 43 L C 2.595 179.547 176.870 0.136 0.000 1.081 43 L CA 1.875 56.693 54.840 -0.037 0.000 0.752 43 L CB -0.629 41.332 42.059 -0.163 0.000 0.896 43 L HN 0.633 nan 8.230 nan 0.000 0.433 44 Y N 1.203 121.580 120.300 0.128 0.000 2.145 44 Y HA -0.265 4.284 4.550 -0.000 0.000 0.286 44 Y C 2.450 178.445 175.900 0.158 0.000 1.145 44 Y CA 1.780 59.992 58.100 0.187 0.000 1.148 44 Y CB -0.178 38.380 38.460 0.163 0.000 0.981 44 Y HN 0.163 nan 8.280 nan 0.000 0.507 45 E N -0.151 120.091 120.200 0.069 0.000 2.118 45 E HA -0.328 4.022 4.350 -0.000 0.000 0.195 45 E C 2.204 178.766 176.600 -0.063 0.000 0.992 45 E CA 1.572 57.959 56.400 -0.020 0.000 0.804 45 E CB -0.226 29.531 29.700 0.095 0.000 0.741 45 E HN 0.612 nan 8.360 nan 0.000 0.458 46 Q N 0.661 120.447 119.800 -0.024 0.000 2.172 46 Q HA -0.178 4.161 4.340 -0.000 0.000 0.200 46 Q C 1.718 177.668 176.000 -0.083 0.000 0.964 46 Q CA 1.085 56.856 55.803 -0.053 0.000 0.855 46 Q CB 0.202 28.904 28.738 -0.059 0.000 0.918 46 Q HN 0.291 nan 8.270 nan 0.000 0.444 47 E N 0.243 120.411 120.200 -0.053 0.000 2.051 47 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 47 E C 2.043 178.680 176.600 0.062 0.000 0.991 47 E CA 1.226 57.645 56.400 0.032 0.000 0.799 47 E CB -0.104 29.767 29.700 0.285 0.000 0.748 47 E HN 0.398 nan 8.360 nan 0.000 0.449 48 L N 0.836 122.025 121.223 -0.057 0.000 2.079 48 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 48 L C 2.667 179.557 176.870 0.034 0.000 1.081 48 L CA 1.355 56.195 54.840 -0.000 0.000 0.752 48 L CB -0.424 41.530 42.059 -0.176 0.000 0.896 48 L HN 0.236 nan 8.230 nan 0.000 0.433 49 E N 0.382 120.568 120.200 -0.024 0.000 2.016 49 E HA -0.160 4.189 4.350 -0.000 0.000 0.190 49 E C 2.266 178.849 176.600 -0.029 0.000 0.985 49 E CA 0.865 57.249 56.400 -0.026 0.000 0.802 49 E CB 0.167 29.842 29.700 -0.042 0.000 0.762 49 E HN 0.359 nan 8.360 nan 0.000 0.448 50 R N -0.490 119.968 120.500 -0.070 0.000 2.254 50 R HA 0.201 4.541 4.340 -0.000 0.000 0.195 50 R C 1.994 178.210 176.300 -0.140 0.000 0.957 50 R CA 0.231 56.261 56.100 -0.117 0.000 1.024 50 R CB 0.436 30.636 30.300 -0.167 0.000 0.952 50 R HN 0.293 nan 8.270 nan 0.000 0.484 51 I N -1.120 119.363 120.570 -0.144 0.000 3.341 51 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 51 I C 1.248 177.188 176.117 -0.296 0.000 1.094 51 I CA 0.445 61.595 61.300 -0.251 0.000 1.507 51 I CB -0.131 37.622 38.000 -0.411 0.000 1.441 51 I HN -0.075 nan 8.210 nan 0.000 0.465 52 F N 1.420 121.324 119.950 -0.077 0.000 2.293 52 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 52 F C 2.422 178.267 175.800 0.076 0.000 1.086 52 F CA 1.212 59.178 58.000 -0.055 0.000 1.375 52 F CB -0.761 38.167 39.000 -0.120 0.000 1.045 52 F HN 0.068 nan 8.300 nan 0.000 0.516 53 G N 0.226 109.152 108.800 0.210 0.000 2.598 53 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 53 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 53 G C 1.304 176.351 174.900 0.246 0.000 1.131 53 G CA 0.465 45.718 45.100 0.254 0.000 0.785 53 G HN 0.478 nan 8.290 nan 0.000 0.539 54 R N -1.067 119.523 120.500 0.151 0.000 2.518 54 R HA 0.338 4.678 4.340 -0.000 0.000 0.419 54 R C -0.406 176.034 176.300 0.233 0.000 0.902 54 R CA -0.280 55.940 56.100 0.200 0.000 1.146 54 R CB 0.048 30.510 30.300 0.270 0.000 1.652 54 R HN 0.058 nan 8.270 nan 0.000 0.555 55 S N 0.620 116.365 115.700 0.075 0.000 2.690 55 S HA 0.389 4.858 4.470 -0.000 0.000 0.291 55 S C -0.995 173.448 174.600 -0.262 0.000 1.138 55 S CA -0.627 57.607 58.200 0.056 0.000 1.013 55 S CB 0.747 64.031 63.200 0.140 0.000 1.053 55 S HN 0.236 nan 8.310 nan 0.000 0.539 56 W N 1.977 122.991 121.300 -0.477 0.000 2.311 56 W HA 0.510 5.170 4.660 -0.000 0.000 0.310 56 W C -0.479 176.090 176.519 0.082 0.000 1.274 56 W CA -0.286 56.871 57.345 -0.314 0.000 1.215 56 W CB 0.150 29.222 29.460 -0.647 0.000 1.227 56 W HN 0.247 nan 8.180 nan 0.000 0.523 57 L N 4.624 126.089 121.223 0.402 0.000 2.362 57 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 57 L C -0.432 176.581 176.870 0.237 0.000 1.002 57 L CA -1.514 53.516 54.840 0.316 0.000 0.818 57 L CB 1.504 43.641 42.059 0.130 0.000 1.298 57 L HN 0.186 nan 8.230 nan 0.000 0.420 58 L N 3.155 124.400 121.223 0.037 0.000 2.410 58 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 58 L C 0.648 177.430 176.870 -0.146 0.000 1.144 58 L CA 0.642 55.281 54.840 -0.335 0.000 0.863 58 L CB 0.685 42.564 42.059 -0.300 0.000 1.140 58 L HN 0.637 nan 8.230 nan 0.000 0.463 59 M N 3.310 122.807 119.600 -0.172 0.000 2.421 59 M HA 0.417 4.896 4.480 -0.000 0.000 0.258 59 M C 0.809 177.094 176.300 -0.025 0.000 1.122 59 M CA 0.667 55.926 55.300 -0.068 0.000 1.078 59 M CB -0.265 32.289 32.600 -0.077 0.000 1.380 59 M HN 0.820 nan 8.290 nan 0.000 0.499 60 G N -0.633 108.144 108.800 -0.038 0.000 2.247 60 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.229 60 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.229 60 G C -1.445 173.472 174.900 0.029 0.000 1.345 60 G CA -0.761 44.335 45.100 -0.007 0.000 1.100 60 G HN 0.353 nan 8.290 nan 0.000 0.473 61 H N 0.754 119.737 119.070 -0.144 0.000 2.717 61 H HA 0.484 5.039 4.556 -0.000 0.000 0.366 61 H C 1.215 176.491 175.328 -0.086 0.000 1.132 61 H CA 0.038 56.048 56.048 -0.063 0.000 1.180 61 H CB 2.144 31.900 29.762 -0.010 0.000 1.678 61 H HN 0.678 nan 8.280 nan 0.000 0.537 62 E N 1.197 121.346 120.200 -0.086 0.000 2.114 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 62 E C 1.402 178.068 176.600 0.111 0.000 1.008 62 E CA 2.256 58.660 56.400 0.006 0.000 0.810 62 E CB 0.145 29.810 29.700 -0.059 0.000 0.739 62 E HN 0.728 nan 8.360 nan 0.000 0.456 63 T N -1.434 113.292 114.554 0.288 0.000 3.113 63 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 63 T C 1.583 176.282 174.700 -0.001 0.000 1.143 63 T CA 0.540 62.702 62.100 0.104 0.000 1.090 63 T CB 0.014 68.910 68.868 0.047 0.000 0.922 63 T HN 0.133 nan 8.240 nan 0.000 0.521 64 Q N 1.011 120.798 119.800 -0.023 0.000 2.230 64 Q HA 0.187 4.527 4.340 -0.000 0.000 0.202 64 Q C 1.083 177.038 176.000 -0.074 0.000 0.963 64 Q CA 0.775 56.517 55.803 -0.101 0.000 0.866 64 Q CB -0.214 28.414 28.738 -0.183 0.000 0.931 64 Q HN 0.843 nan 8.270 nan 0.000 0.452 65 I N -3.270 117.279 120.570 -0.035 0.000 2.905 65 I HA 0.305 4.475 4.170 -0.000 0.000 0.297 65 I C -2.349 173.771 176.117 0.004 0.000 1.358 65 I CA -2.035 59.254 61.300 -0.019 0.000 0.975 65 I CB 1.210 39.210 38.000 0.001 0.000 1.857 65 I HN -0.193 nan 8.210 nan 0.000 0.612 66 P HA 0.020 nan 4.420 nan 0.000 0.224 66 P C 0.182 177.490 177.300 0.013 0.000 1.157 66 P CA 0.983 64.088 63.100 0.008 0.000 0.799 66 P CB 0.366 32.067 31.700 0.002 0.000 0.809 67 K N 0.165 120.573 120.400 0.013 0.000 2.118 67 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 67 K C 0.045 176.668 176.600 0.038 0.000 0.961 67 K CA -0.965 55.334 56.287 0.020 0.000 0.876 67 K CB 1.381 33.888 32.500 0.011 0.000 1.077 67 K HN -0.133 nan 8.250 nan 0.000 0.440 68 A N 1.024 123.867 122.820 0.038 0.000 2.566 68 A HA 0.309 4.629 4.320 -0.000 0.000 0.245 68 A C 1.254 178.876 177.584 0.065 0.000 1.056 68 A CA 1.153 53.221 52.037 0.051 0.000 0.757 68 A CB -1.047 17.975 19.000 0.037 0.000 0.979 68 A HN 0.965 nan 8.150 nan 0.000 0.508 69 G N 2.194 111.054 108.800 0.100 0.000 2.225 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 69 G C 0.000 175.035 174.900 0.224 0.000 0.988 69 G CA 0.331 45.514 45.100 0.137 0.000 0.625 69 G HN 0.854 nan 8.290 nan 0.000 0.527 70 D N 1.060 121.547 120.400 0.144 0.000 2.450 70 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 70 D C 0.546 176.968 176.300 0.205 0.000 1.162 70 D CA 0.620 54.677 54.000 0.094 0.000 0.879 70 D CB 0.147 40.956 40.800 0.015 0.000 1.163 70 D HN 0.524 nan 8.370 nan 0.000 0.472 71 F N 0.135 120.143 119.950 0.097 0.000 2.593 71 F HA 0.684 5.211 4.527 -0.000 0.000 0.320 71 F C -0.645 175.170 175.800 0.025 0.000 1.060 71 F CA -1.383 56.666 58.000 0.082 0.000 0.940 71 F CB 1.218 40.323 39.000 0.175 0.000 1.268 71 F HN 0.163 nan 8.300 nan 0.000 0.475 72 M N 1.261 120.946 119.600 0.142 0.000 2.484 72 M HA 0.587 5.067 4.480 -0.000 0.000 0.289 72 M C -1.080 175.298 176.300 0.130 0.000 1.206 72 M CA -0.685 54.659 55.300 0.073 0.000 0.892 72 M CB 2.223 34.817 32.600 -0.010 0.000 1.712 72 M HN 0.814 nan 8.290 nan 0.000 0.462 73 T N -0.287 114.355 114.554 0.148 0.000 2.849 73 T HA 0.575 4.924 4.350 -0.000 0.000 0.284 73 T C -0.314 174.497 174.700 0.185 0.000 1.004 73 T CA -0.398 61.751 62.100 0.082 0.000 1.021 73 T CB 1.331 70.251 68.868 0.088 0.000 1.013 73 T HN 0.794 nan 8.240 nan 0.000 0.527 74 N N -0.891 117.798 118.700 -0.017 0.000 3.364 74 N HA 0.354 5.093 4.740 -0.000 0.000 0.294 74 N C -2.131 173.047 175.510 -0.552 0.000 1.562 74 N CA -0.616 52.359 53.050 -0.124 0.000 0.862 74 N CB 1.518 39.981 38.487 -0.040 0.000 1.691 74 N HN 0.736 nan 8.380 nan 0.000 0.572 75 Y N 0.450 120.330 120.300 -0.700 0.000 2.477 75 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 75 Y C -0.106 175.590 175.900 -0.340 0.000 0.981 75 Y CA -0.630 57.077 58.100 -0.654 0.000 1.033 75 Y CB 1.966 39.706 38.460 -1.199 0.000 1.245 75 Y HN 0.257 nan 8.280 nan 0.000 0.455 76 M N 3.447 123.035 119.600 -0.020 0.000 2.027 76 M HA 0.423 4.903 4.480 -0.000 0.000 0.329 76 M C 0.602 176.966 176.300 0.107 0.000 0.971 76 M CA -0.144 55.200 55.300 0.075 0.000 0.933 76 M CB 0.943 33.580 32.600 0.061 0.000 1.392 76 M HN 1.010 nan 8.290 nan 0.000 0.394 77 G N 2.723 111.478 108.800 -0.076 0.000 2.543 77 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.286 77 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.286 77 G C 0.257 175.044 174.900 -0.187 0.000 1.153 77 G CA 0.191 45.060 45.100 -0.385 0.000 0.968 77 G HN 0.729 nan 8.290 nan 0.000 0.544 78 E N 1.490 121.651 120.200 -0.064 0.000 2.465 78 E HA 0.170 4.519 4.350 -0.000 0.000 0.195 78 E C -0.587 176.133 176.600 0.200 0.000 1.028 78 E CA -0.160 56.274 56.400 0.056 0.000 0.899 78 E CB 0.338 30.060 29.700 0.036 0.000 1.032 78 E HN 0.405 nan 8.360 nan 0.000 0.468 79 D N 3.356 123.858 120.400 0.171 0.000 2.313 79 D HA 0.130 4.769 4.640 -0.000 0.000 0.239 79 D C -2.293 173.987 176.300 -0.032 0.000 1.142 79 D CA -1.551 52.519 54.000 0.118 0.000 0.847 79 D CB 1.506 42.413 40.800 0.179 0.000 1.082 79 D HN 0.013 nan 8.370 nan 0.000 0.480 80 P HA 0.059 nan 4.420 nan 0.000 0.281 80 P C -0.305 176.771 177.300 -0.372 0.000 1.252 80 P CA -0.406 62.257 63.100 -0.730 0.000 0.778 80 P CB 1.299 32.668 31.700 -0.551 0.000 0.895 81 V N 0.797 120.463 119.914 -0.413 0.000 3.001 81 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 81 V C -0.211 175.649 176.094 -0.391 0.000 1.099 81 V CA -1.153 60.967 62.300 -0.301 0.000 0.989 81 V CB 2.270 33.947 31.823 -0.244 0.000 1.040 81 V HN 0.267 nan 8.190 nan 0.000 0.434 82 M N 2.838 122.075 119.600 -0.604 0.000 2.180 82 M HA 0.544 5.024 4.480 -0.000 0.000 0.350 82 M C -0.866 175.099 176.300 -0.559 0.000 1.125 82 M CA -0.412 54.467 55.300 -0.703 0.000 1.031 82 M CB 1.439 33.270 32.600 -1.281 0.000 1.623 82 M HN 0.631 nan 8.290 nan 0.000 0.451 83 V N 4.820 124.587 119.914 -0.245 0.000 2.334 83 V HA 0.570 4.690 4.120 -0.000 0.000 0.281 83 V C -0.208 175.896 176.094 0.017 0.000 1.016 83 V CA -0.686 61.545 62.300 -0.114 0.000 0.832 83 V CB 1.544 33.330 31.823 -0.062 0.000 0.999 83 V HN 0.642 nan 8.190 nan 0.000 0.439 84 V N 4.350 124.303 119.914 0.065 0.000 2.577 84 V HA 0.532 4.652 4.120 -0.000 0.000 0.303 84 V C -0.110 176.085 176.094 0.168 0.000 1.042 84 V CA -0.985 61.433 62.300 0.197 0.000 0.872 84 V CB 2.147 34.164 31.823 0.323 0.000 0.998 84 V HN 0.837 nan 8.190 nan 0.000 0.423 85 R N 3.869 124.461 120.500 0.154 0.000 2.347 85 R HA 0.393 4.733 4.340 -0.000 0.000 0.304 85 R C 0.040 176.414 176.300 0.123 0.000 1.072 85 R CA 0.101 56.268 56.100 0.112 0.000 0.980 85 R CB 0.473 30.822 30.300 0.081 0.000 0.986 85 R HN 0.683 nan 8.270 nan 0.000 0.448 86 Q N 3.089 122.951 119.800 0.104 0.000 2.185 86 Q HA 0.182 4.522 4.340 -0.000 0.000 0.225 86 Q C 0.420 176.458 176.000 0.064 0.000 0.983 86 Q CA -0.426 55.433 55.803 0.093 0.000 0.950 86 Q CB 0.589 29.381 28.738 0.090 0.000 1.176 86 Q HN 0.549 nan 8.270 nan 0.000 0.510 87 K N 0.819 121.250 120.400 0.052 0.000 2.283 87 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 87 K C 0.963 177.581 176.600 0.030 0.000 1.048 87 K CA 1.144 57.452 56.287 0.036 0.000 0.948 87 K CB 0.153 32.669 32.500 0.028 0.000 0.742 87 K HN 0.484 nan 8.250 nan 0.000 0.458 88 N N -0.676 118.044 118.700 0.034 0.000 2.268 88 N HA 0.049 4.789 4.740 -0.000 0.000 0.204 88 N C 0.870 176.397 175.510 0.028 0.000 1.124 88 N CA 0.694 53.761 53.050 0.028 0.000 0.838 88 N CB 0.779 39.283 38.487 0.027 0.000 0.994 88 N HN 0.184 nan 8.380 nan 0.000 0.489 89 G N -0.109 108.710 108.800 0.032 0.000 2.253 89 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 89 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 89 G C -0.129 174.792 174.900 0.036 0.000 0.998 89 G CA 0.240 45.357 45.100 0.030 0.000 0.621 89 G HN 0.598 nan 8.290 nan 0.000 0.524 90 E N 0.486 120.713 120.200 0.045 0.000 2.437 90 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 90 E C 0.071 176.710 176.600 0.065 0.000 1.030 90 E CA -0.175 56.257 56.400 0.053 0.000 0.934 90 E CB 0.160 29.896 29.700 0.061 0.000 0.943 90 E HN 0.397 nan 8.360 nan 0.000 0.444 91 I N 4.952 125.560 120.570 0.063 0.000 2.330 91 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 91 I C 0.278 176.444 176.117 0.082 0.000 1.001 91 I CA -0.586 60.755 61.300 0.068 0.000 1.193 91 I CB 1.107 39.133 38.000 0.044 0.000 1.345 91 I HN 0.300 nan 8.210 nan 0.000 0.461 92 R N 5.122 125.690 120.500 0.112 0.000 2.474 92 R HA 0.673 5.013 4.340 -0.000 0.000 0.295 92 R C -1.058 175.287 176.300 0.076 0.000 0.980 92 R CA -0.803 55.385 56.100 0.147 0.000 0.934 92 R CB 2.439 32.899 30.300 0.266 0.000 1.101 92 R HN 0.303 nan 8.270 nan 0.000 0.469 93 V N 5.142 125.082 119.914 0.044 0.000 2.483 93 V HA 0.479 4.599 4.120 -0.000 0.000 0.297 93 V C -0.801 175.304 176.094 0.018 0.000 1.027 93 V CA -0.716 61.522 62.300 -0.102 0.000 0.855 93 V CB 1.137 32.855 31.823 -0.175 0.000 0.995 93 V HN 0.668 nan 8.190 nan 0.000 0.424 94 F N 3.482 123.422 119.950 -0.018 0.000 2.599 94 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 94 F C -0.936 174.914 175.800 0.082 0.000 1.076 94 F CA -1.758 56.283 58.000 0.069 0.000 0.937 94 F CB 1.285 40.310 39.000 0.042 0.000 1.282 94 F HN 0.325 nan 8.300 nan 0.000 0.460 95 L N 2.556 124.039 121.223 0.433 0.000 2.540 95 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 95 L C 0.530 177.485 176.870 0.142 0.000 1.212 95 L CA 0.711 55.704 54.840 0.255 0.000 0.893 95 L CB -0.068 42.086 42.059 0.159 0.000 1.138 95 L HN 0.883 nan 8.230 nan 0.000 0.491 96 N N 4.748 123.430 118.700 -0.029 0.000 3.254 96 N HA 0.075 4.815 4.740 -0.000 0.000 0.308 96 N C -0.751 174.730 175.510 -0.048 0.000 1.281 96 N CA -0.068 52.926 53.050 -0.093 0.000 1.212 96 N CB 0.003 38.369 38.487 -0.201 0.000 1.478 96 N HN 0.656 nan 8.380 nan 0.000 0.548 97 Q N 2.085 121.880 119.800 -0.008 0.000 2.280 97 Q HA 0.151 4.491 4.340 -0.000 0.000 0.259 97 Q C -1.583 174.427 176.000 0.017 0.000 0.964 97 Q CA -0.724 55.081 55.803 0.004 0.000 0.844 97 Q CB 1.460 30.206 28.738 0.012 0.000 1.334 97 Q HN 0.388 nan 8.270 nan 0.000 0.423 98 C N 4.290 123.613 119.300 0.039 0.000 2.585 98 C HA 0.331 4.791 4.460 -0.000 0.000 0.406 98 C C 1.462 176.530 174.990 0.130 0.000 1.312 98 C CA -0.141 58.947 59.018 0.117 0.000 1.924 98 C CB -0.126 27.703 27.740 0.149 0.000 2.578 98 C HN 0.987 nan 8.230 nan 0.000 0.580 99 R N 2.116 122.763 120.500 0.246 0.000 2.307 99 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 99 R C 1.908 178.293 176.300 0.142 0.000 1.000 99 R CA 0.548 56.816 56.100 0.280 0.000 1.023 99 R CB -0.328 30.296 30.300 0.540 0.000 0.908 99 R HN 0.864 nan 8.270 nan 0.000 0.473 100 H N 0.693 119.564 119.070 -0.333 0.000 2.256 100 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 100 H C 0.850 175.970 175.328 -0.347 0.000 1.062 100 H CA 1.112 56.736 56.048 -0.707 0.000 1.283 100 H CB 0.526 29.368 29.762 -1.533 0.000 1.379 100 H HN -0.077 nan 8.280 nan 0.000 0.493 101 R N -0.877 119.370 120.500 -0.422 0.000 2.592 101 R HA 0.140 4.480 4.340 -0.000 0.000 0.439 101 R C 0.515 176.802 176.300 -0.022 0.000 0.995 101 R CA 0.557 56.498 56.100 -0.265 0.000 1.141 101 R CB 1.172 31.266 30.300 -0.343 0.000 1.495 101 R HN 0.703 nan 8.270 nan 0.000 0.579 102 G N 1.403 110.207 108.800 0.007 0.000 2.157 102 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 102 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 102 G C 0.220 175.157 174.900 0.060 0.000 0.979 102 G CA 0.410 45.533 45.100 0.039 0.000 0.650 102 G HN 0.253 nan 8.290 nan 0.000 0.529 103 M N 1.210 120.873 119.600 0.105 0.000 2.252 103 M HA 0.432 4.912 4.480 -0.000 0.000 0.333 103 M C 0.887 177.218 176.300 0.052 0.000 1.111 103 M CA -0.525 54.833 55.300 0.097 0.000 1.140 103 M CB 0.312 33.016 32.600 0.174 0.000 1.538 103 M HN 0.274 nan 8.290 nan 0.000 0.448 104 R N 4.273 124.787 120.500 0.023 0.000 2.421 104 R HA 0.109 4.449 4.340 -0.000 0.000 0.305 104 R C 0.776 177.071 176.300 -0.009 0.000 1.039 104 R CA 0.003 56.099 56.100 -0.007 0.000 1.003 104 R CB -0.033 30.260 30.300 -0.011 0.000 0.959 104 R HN 0.943 nan 8.270 nan 0.000 0.427 105 I N 2.550 123.089 120.570 -0.052 0.000 2.179 105 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 105 I C 1.085 177.162 176.117 -0.068 0.000 1.088 105 I CA 1.032 62.293 61.300 -0.064 0.000 1.357 105 I CB 0.009 37.894 38.000 -0.192 0.000 1.051 105 I HN 0.523 nan 8.210 nan 0.000 0.409 106 C N 0.574 119.775 119.300 -0.165 0.000 2.396 106 C HA 0.444 4.903 4.460 -0.000 0.000 0.321 106 C C 1.153 176.106 174.990 -0.062 0.000 1.233 106 C CA -0.713 58.215 59.018 -0.150 0.000 1.440 106 C CB 0.931 28.407 27.740 -0.440 0.000 2.110 106 C HN 0.348 nan 8.230 nan 0.000 0.473 107 R N 2.987 123.498 120.500 0.019 0.000 2.397 107 R HA 0.379 4.719 4.340 -0.000 0.000 0.241 107 R C 0.707 177.058 176.300 0.085 0.000 0.914 107 R CA 0.198 56.324 56.100 0.045 0.000 1.071 107 R CB 0.491 30.817 30.300 0.044 0.000 1.116 107 R HN 0.747 nan 8.270 nan 0.000 0.524 108 A N 0.437 123.340 122.820 0.139 0.000 2.279 108 A HA 0.227 4.547 4.320 -0.000 0.000 0.303 108 A C 0.037 177.750 177.584 0.216 0.000 1.108 108 A CA -0.620 51.528 52.037 0.184 0.000 0.830 108 A CB 0.583 19.736 19.000 0.255 0.000 1.106 108 A HN 0.022 nan 8.150 nan 0.000 0.493 109 D N 0.050 120.528 120.400 0.130 0.000 2.269 109 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 109 D C 0.869 177.197 176.300 0.048 0.000 0.963 109 D CA 1.925 55.973 54.000 0.080 0.000 0.864 109 D CB 0.236 41.028 40.800 -0.014 0.000 0.936 109 D HN 0.850 nan 8.370 nan 0.000 0.505 110 G N -2.014 106.750 108.800 -0.060 0.000 2.356 110 G HA2 0.509 4.468 3.960 -0.000 0.000 0.294 110 G HA3 0.509 4.468 3.960 -0.000 0.000 0.294 110 G C -0.407 173.986 174.900 -0.846 0.000 1.423 110 G CA -0.077 44.676 45.100 -0.577 0.000 0.806 110 G HN 0.402 nan 8.290 nan 0.000 0.527 111 G N -0.507 107.585 108.800 -1.179 0.000 2.403 111 G HA2 0.433 4.392 3.960 -0.000 0.000 0.223 111 G HA3 0.433 4.392 3.960 -0.000 0.000 0.223 111 G C -1.745 172.865 174.900 -0.483 0.000 1.287 111 G CA 0.133 44.858 45.100 -0.625 0.000 0.982 111 G HN 1.310 nan 8.290 nan 0.000 0.471 112 N N 0.430 119.118 118.700 -0.021 0.000 2.430 112 N HA 0.662 5.402 4.740 -0.000 0.000 0.290 112 N C -0.696 174.966 175.510 0.254 0.000 1.063 112 N CA 0.362 53.500 53.050 0.146 0.000 0.883 112 N CB 1.891 40.407 38.487 0.048 0.000 1.465 112 N HN 1.315 nan 8.380 nan 0.000 0.493 113 A N 2.778 125.748 122.820 0.250 0.000 2.469 113 A HA 0.529 4.848 4.320 -0.000 0.000 0.299 113 A C 0.104 177.601 177.584 -0.144 0.000 1.098 113 A CA -0.509 51.519 52.037 -0.015 0.000 0.737 113 A CB 1.535 20.352 19.000 -0.304 0.000 1.312 113 A HN 0.696 nan 8.150 nan 0.000 0.414 114 K N 0.068 120.359 120.400 -0.181 0.000 2.354 114 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 114 K C 0.201 176.672 176.600 -0.215 0.000 1.045 114 K CA 0.999 57.199 56.287 -0.145 0.000 1.026 114 K CB 0.440 32.894 32.500 -0.075 0.000 0.866 114 K HN 0.827 nan 8.250 nan 0.000 0.530 115 S N -0.647 114.834 115.700 -0.366 0.000 2.636 115 S HA 0.554 5.023 4.470 -0.000 0.000 0.268 115 S C -1.388 172.855 174.600 -0.594 0.000 1.159 115 S CA -1.098 56.889 58.200 -0.354 0.000 0.815 115 S CB 0.820 63.949 63.200 -0.119 0.000 1.130 115 S HN 0.003 nan 8.310 nan 0.000 0.471 116 F N 0.448 120.456 119.950 0.097 0.000 2.529 116 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 116 F C 0.134 176.054 175.800 0.199 0.000 1.118 116 F CA -0.514 57.545 58.000 0.099 0.000 0.915 116 F CB 2.840 41.882 39.000 0.070 0.000 1.161 116 F HN 0.596 nan 8.300 nan 0.000 0.445 117 T N 1.704 116.460 114.554 0.337 0.000 2.807 117 T HA 0.183 4.532 4.350 -0.000 0.000 0.279 117 T C -0.818 174.060 174.700 0.297 0.000 0.993 117 T CA -0.513 61.767 62.100 0.300 0.000 0.970 117 T CB 1.372 70.349 68.868 0.181 0.000 0.950 117 T HN 0.783 nan 8.240 nan 0.000 0.441 118 C N 4.051 123.570 119.300 0.364 0.000 2.648 118 C HA 0.194 4.653 4.460 -0.000 0.000 0.415 118 C C 2.225 177.356 174.990 0.234 0.000 1.366 118 C CA 0.184 59.380 59.018 0.298 0.000 1.756 118 C CB -1.103 26.859 27.740 0.371 0.000 2.549 118 C HN 1.076 nan 8.230 nan 0.000 0.597 119 S N 4.404 120.210 115.700 0.177 0.000 2.474 119 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 119 S C 1.521 176.213 174.600 0.154 0.000 0.997 119 S CA 1.046 59.328 58.200 0.137 0.000 0.949 119 S CB -0.488 62.762 63.200 0.083 0.000 0.766 119 S HN 0.952 nan 8.310 nan 0.000 0.517 120 Y N 1.656 121.954 120.300 -0.002 0.000 2.138 120 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 120 Y C 1.676 177.368 175.900 -0.347 0.000 1.115 120 Y CA 1.289 59.281 58.100 -0.180 0.000 1.105 120 Y CB 0.202 38.578 38.460 -0.141 0.000 1.004 120 Y HN 0.418 nan 8.280 nan 0.000 0.494 121 H N -1.461 117.715 119.070 0.178 0.000 2.785 121 H HA 0.300 4.856 4.556 -0.000 0.000 0.268 121 H C 0.938 176.390 175.328 0.207 0.000 1.153 121 H CA 0.373 56.490 56.048 0.116 0.000 1.111 121 H CB 0.952 30.707 29.762 -0.012 0.000 1.633 121 H HN 0.487 nan 8.280 nan 0.000 0.576 122 G N 0.039 109.020 108.800 0.301 0.000 2.148 122 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.254 122 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.254 122 G C -0.287 174.803 174.900 0.317 0.000 0.981 122 G CA -0.244 45.017 45.100 0.268 0.000 0.670 122 G HN 0.208 nan 8.290 nan 0.000 0.528 123 W N 0.752 122.081 121.300 0.048 0.000 2.257 123 W HA 0.563 5.223 4.660 -0.000 0.000 0.337 123 W C 0.553 177.001 176.519 -0.117 0.000 1.321 123 W CA 0.052 57.336 57.345 -0.101 0.000 1.267 123 W CB 0.417 29.823 29.460 -0.090 0.000 1.187 123 W HN 0.762 nan 8.180 nan 0.000 0.565 124 A N 4.436 127.140 122.820 -0.193 0.000 2.365 124 A HA 0.823 5.143 4.320 -0.000 0.000 0.318 124 A C -1.976 175.347 177.584 -0.436 0.000 1.091 124 A CA -0.609 51.339 52.037 -0.148 0.000 0.763 124 A CB 0.900 19.857 19.000 -0.071 0.000 1.248 124 A HN 0.469 nan 8.150 nan 0.000 0.442 125 Y N 0.877 121.224 120.300 0.078 0.000 2.499 125 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 125 Y C 0.314 176.239 175.900 0.042 0.000 0.987 125 Y CA -0.946 57.187 58.100 0.054 0.000 1.044 125 Y CB 1.660 40.175 38.460 0.091 0.000 1.245 125 Y HN 0.873 nan 8.280 nan 0.000 0.461 126 D N -1.504 118.976 120.400 0.134 0.000 2.414 126 D HA 0.046 4.685 4.640 -0.000 0.000 0.251 126 D C 1.200 177.596 176.300 0.161 0.000 1.252 126 D CA -0.066 53.981 54.000 0.079 0.000 0.999 126 D CB 0.175 40.994 40.800 0.033 0.000 1.093 126 D HN 0.610 nan 8.370 nan 0.000 0.515 127 T N -4.471 110.148 114.554 0.110 0.000 3.051 127 T HA 0.058 4.408 4.350 -0.000 0.000 0.269 127 T C 1.737 176.656 174.700 0.365 0.000 1.127 127 T CA 0.662 62.908 62.100 0.244 0.000 1.107 127 T CB -0.839 68.104 68.868 0.125 0.000 0.898 127 T HN 0.554 nan 8.240 nan 0.000 0.517 128 G N 0.279 109.200 108.800 0.201 0.000 2.985 128 G HA2 0.419 4.379 3.960 -0.000 0.000 0.209 128 G HA3 0.419 4.379 3.960 -0.000 0.000 0.209 128 G C 1.217 176.057 174.900 -0.101 0.000 1.165 128 G CA -0.062 45.134 45.100 0.161 0.000 0.776 128 G HN 1.129 nan 8.290 nan 0.000 0.541 129 G N 0.006 108.584 108.800 -0.370 0.000 2.143 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 129 G C 0.177 174.900 174.900 -0.295 0.000 0.991 129 G CA -0.068 44.415 45.100 -1.028 0.000 0.689 129 G HN 0.476 nan 8.290 nan 0.000 0.522 130 N N 0.007 118.673 118.700 -0.057 0.000 2.520 130 N HA 0.346 5.086 4.740 -0.000 0.000 0.273 130 N C 0.155 175.707 175.510 0.071 0.000 1.155 130 N CA -0.368 52.697 53.050 0.024 0.000 0.967 130 N CB 1.710 40.194 38.487 -0.005 0.000 1.092 130 N HN 0.282 nan 8.380 nan 0.000 0.457 131 L N 3.532 124.757 121.223 0.004 0.000 2.385 131 L HA 0.064 4.404 4.340 -0.000 0.000 0.281 131 L C 0.942 177.652 176.870 -0.266 0.000 1.106 131 L CA 0.069 54.730 54.840 -0.299 0.000 0.856 131 L CB 0.487 42.404 42.059 -0.236 0.000 1.186 131 L HN 0.462 nan 8.230 nan 0.000 0.453 132 V N 1.207 120.945 119.914 -0.293 0.000 3.621 132 V HA 0.464 4.584 4.120 -0.000 0.000 0.263 132 V C 0.515 176.462 176.094 -0.246 0.000 1.272 132 V CA 0.742 62.916 62.300 -0.209 0.000 1.080 132 V CB -0.417 31.327 31.823 -0.132 0.000 0.816 132 V HN 0.836 nan 8.190 nan 0.000 0.451 133 S N -1.081 114.421 115.700 -0.330 0.000 2.547 133 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 133 S C -1.356 172.962 174.600 -0.470 0.000 1.150 133 S CA -0.468 57.529 58.200 -0.337 0.000 0.850 133 S CB 2.213 65.279 63.200 -0.222 0.000 1.118 133 S HN 0.394 nan 8.310 nan 0.000 0.461 134 V N 2.775 122.383 119.914 -0.511 0.000 2.482 134 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 134 V C -2.573 173.342 176.094 -0.298 0.000 1.026 134 V CA -1.783 60.104 62.300 -0.688 0.000 0.856 134 V CB 1.746 32.858 31.823 -1.186 0.000 1.001 134 V HN 0.861 nan 8.190 nan 0.000 0.424 135 P HA 0.215 nan 4.420 nan 0.000 0.264 135 P C -0.044 177.321 177.300 0.109 0.000 1.183 135 P CA 0.237 63.289 63.100 -0.079 0.000 0.763 135 P CB -0.016 31.708 31.700 0.040 0.000 0.807 136 F N -0.500 119.475 119.950 0.041 0.000 3.091 136 F HA -0.230 4.297 4.527 -0.000 0.000 0.288 136 F C 1.640 177.497 175.800 0.095 0.000 0.907 136 F CA 1.037 59.072 58.000 0.059 0.000 1.028 136 F CB -2.202 36.841 39.000 0.072 0.000 1.022 136 F HN 0.445 nan 8.300 nan 0.000 0.665 137 E N 0.793 121.076 120.200 0.138 0.000 2.077 137 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 137 E C 2.121 178.795 176.600 0.122 0.000 0.989 137 E CA 1.555 58.032 56.400 0.128 0.000 0.800 137 E CB -0.022 29.634 29.700 -0.074 0.000 0.746 137 E HN 0.762 nan 8.360 nan 0.000 0.452 138 E N 0.226 120.467 120.200 0.069 0.000 2.051 138 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 138 E C 2.281 178.913 176.600 0.053 0.000 0.991 138 E CA 1.788 58.215 56.400 0.045 0.000 0.799 138 E CB -0.055 29.660 29.700 0.025 0.000 0.748 138 E HN 0.346 nan 8.360 nan 0.000 0.449 139 Q N -0.148 119.697 119.800 0.076 0.000 2.062 139 Q HA -0.012 4.327 4.340 -0.000 0.000 0.196 139 Q C 1.999 177.989 176.000 -0.017 0.000 0.967 139 Q CA 1.371 57.197 55.803 0.038 0.000 0.832 139 Q CB -0.151 28.619 28.738 0.054 0.000 0.899 139 Q HN 0.295 nan 8.270 nan 0.000 0.442 140 A N -0.129 122.676 122.820 -0.025 0.000 2.063 140 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 140 A C 0.417 177.743 177.584 -0.431 0.000 1.177 140 A CA -0.086 51.807 52.037 -0.240 0.000 0.759 140 A CB 0.210 19.026 19.000 -0.306 0.000 0.857 140 A HN 0.253 nan 8.150 nan 0.000 0.468 141 F N 0.296 120.221 119.950 -0.042 0.000 2.627 141 F HA 0.291 4.818 4.527 -0.000 0.000 0.329 141 F C -1.553 174.205 175.800 -0.070 0.000 1.378 141 F CA -1.790 56.164 58.000 -0.077 0.000 1.134 141 F CB 1.132 40.049 39.000 -0.137 0.000 1.229 141 F HN 0.103 nan 8.300 nan 0.000 0.537 142 P HA -0.148 nan 4.420 nan 0.000 0.215 142 P C 1.605 178.929 177.300 0.039 0.000 1.157 142 P CA 1.470 64.592 63.100 0.037 0.000 0.868 142 P CB 0.213 31.918 31.700 0.009 0.000 0.788 143 G N -0.680 108.148 108.800 0.047 0.000 3.262 143 G HA2 0.172 4.132 3.960 -0.000 0.000 0.228 143 G HA3 0.172 4.132 3.960 -0.000 0.000 0.228 143 G C 0.155 175.089 174.900 0.057 0.000 1.197 143 G CA -0.204 44.925 45.100 0.047 0.000 0.819 143 G HN 0.181 nan 8.290 nan 0.000 0.531 144 L N 1.141 122.391 121.223 0.044 0.000 2.313 144 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 144 L C 0.415 177.288 176.870 0.006 0.000 1.092 144 L CA -0.458 54.389 54.840 0.012 0.000 0.831 144 L CB 0.471 42.471 42.059 -0.099 0.000 1.159 144 L HN 0.007 nan 8.230 nan 0.000 0.442 145 R N 5.285 125.838 120.500 0.089 0.000 2.408 145 R HA 0.141 4.480 4.340 -0.000 0.000 0.308 145 R C 0.856 177.222 176.300 0.110 0.000 1.210 145 R CA -0.324 55.824 56.100 0.080 0.000 1.115 145 R CB 0.454 30.813 30.300 0.099 0.000 1.127 145 R HN 0.687 nan 8.270 nan 0.000 0.523 146 K N 1.712 122.102 120.400 -0.017 0.000 2.152 146 K HA -0.198 4.121 4.320 -0.000 0.000 0.206 146 K C 1.730 178.337 176.600 0.011 0.000 1.048 146 K CA 1.448 57.697 56.287 -0.064 0.000 0.933 146 K CB 0.213 32.592 32.500 -0.202 0.000 0.721 146 K HN 0.551 nan 8.250 nan 0.000 0.447 147 E N 1.035 121.235 120.200 0.001 0.000 2.333 147 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 147 E C 0.307 176.902 176.600 -0.007 0.000 1.007 147 E CA 1.208 57.606 56.400 -0.003 0.000 0.845 147 E CB -0.003 29.689 29.700 -0.013 0.000 0.766 147 E HN 0.275 nan 8.360 nan 0.000 0.507 148 D N -0.763 119.634 120.400 -0.004 0.000 2.349 148 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 148 D C 0.116 176.211 176.300 -0.342 0.000 1.063 148 D CA 0.151 54.059 54.000 -0.154 0.000 0.847 148 D CB -0.234 40.453 40.800 -0.189 0.000 0.933 148 D HN 0.330 nan 8.370 nan 0.000 0.513 149 W N 1.336 122.650 121.300 0.023 0.000 2.653 149 W HA 0.374 5.034 4.660 -0.000 0.000 0.391 149 W C 1.039 177.656 176.519 0.164 0.000 0.962 149 W CA -0.541 56.858 57.345 0.090 0.000 1.900 149 W CB 0.886 30.394 29.460 0.079 0.000 1.176 149 W HN -0.213 nan 8.180 nan 0.000 0.582 150 G N 1.864 110.809 108.800 0.242 0.000 2.537 150 G HA2 0.426 4.386 3.960 -0.000 0.000 0.273 150 G HA3 0.426 4.386 3.960 -0.000 0.000 0.273 150 G C -2.209 172.785 174.900 0.156 0.000 1.189 150 G CA -1.018 44.236 45.100 0.257 0.000 0.881 150 G HN -0.282 nan 8.290 nan 0.000 0.535 151 P HA 0.067 nan 4.420 nan 0.000 0.269 151 P C 0.020 177.379 177.300 0.098 0.000 1.209 151 P CA -0.617 62.531 63.100 0.080 0.000 0.776 151 P CB 0.929 32.667 31.700 0.062 0.000 0.876 152 L N 2.763 124.040 121.223 0.091 0.000 2.578 152 L HA -0.062 4.278 4.340 -0.000 0.000 0.279 152 L C 0.501 177.580 176.870 0.348 0.000 1.227 152 L CA 1.142 56.051 54.840 0.115 0.000 0.900 152 L CB -0.409 41.594 42.059 -0.093 0.000 1.144 152 L HN 0.292 nan 8.230 nan 0.000 0.496 153 Q N 4.268 124.257 119.800 0.314 0.000 2.271 153 Q HA 0.583 4.923 4.340 -0.000 0.000 0.258 153 Q C -0.415 175.788 176.000 0.338 0.000 0.936 153 Q CA -0.431 55.562 55.803 0.317 0.000 0.909 153 Q CB 1.716 30.564 28.738 0.184 0.000 1.253 153 Q HN 0.815 nan 8.270 nan 0.000 0.440 154 A N 3.098 125.997 122.820 0.132 0.000 2.293 154 A HA 0.510 4.830 4.320 -0.000 0.000 0.302 154 A C -0.064 177.476 177.584 -0.072 0.000 1.119 154 A CA -0.565 51.385 52.037 -0.146 0.000 0.823 154 A CB 0.590 19.153 19.000 -0.728 0.000 1.097 154 A HN 0.686 nan 8.150 nan 0.000 0.491 155 R N 0.037 120.467 120.500 -0.116 0.000 2.537 155 R HA 0.393 4.733 4.340 -0.000 0.000 0.280 155 R C -1.012 175.332 176.300 0.074 0.000 1.058 155 R CA -0.001 56.087 56.100 -0.021 0.000 1.057 155 R CB 0.515 30.775 30.300 -0.067 0.000 0.973 155 R HN 0.398 nan 8.270 nan 0.000 0.438 156 V N 2.773 122.803 119.914 0.194 0.000 2.540 156 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 156 V C -0.261 175.987 176.094 0.257 0.000 1.035 156 V CA -0.685 61.764 62.300 0.247 0.000 0.873 156 V CB 1.823 33.717 31.823 0.119 0.000 0.992 156 V HN 0.779 nan 8.190 nan 0.000 0.428 157 E N 1.515 121.860 120.200 0.242 0.000 2.356 157 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 157 E C -0.856 175.776 176.600 0.052 0.000 0.904 157 E CA -0.708 55.706 56.400 0.023 0.000 0.757 157 E CB 2.768 32.318 29.700 -0.251 0.000 1.232 157 E HN 0.830 nan 8.360 nan 0.000 0.442 158 T N -1.087 113.486 114.554 0.032 0.000 2.945 158 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 158 T C -0.984 173.777 174.700 0.102 0.000 1.025 158 T CA -0.615 61.524 62.100 0.065 0.000 1.039 158 T CB 1.034 69.892 68.868 -0.015 0.000 1.068 158 T HN 0.491 nan 8.240 nan 0.000 0.497 159 Y N 1.163 121.472 120.300 0.015 0.000 2.344 159 Y HA 0.348 4.898 4.550 -0.000 0.000 0.328 159 Y C 0.038 175.916 175.900 -0.036 0.000 1.067 159 Y CA -0.974 57.113 58.100 -0.022 0.000 1.247 159 Y CB 0.615 39.061 38.460 -0.023 0.000 1.113 159 Y HN 0.949 nan 8.280 nan 0.000 0.465 160 K N 4.595 124.667 120.400 -0.547 0.000 3.156 160 K HA -0.263 4.057 4.320 -0.000 0.000 0.266 160 K C 0.944 177.389 176.600 -0.259 0.000 0.966 160 K CA 1.125 57.151 56.287 -0.435 0.000 0.719 160 K CB -1.572 30.573 32.500 -0.592 0.000 1.333 160 K HN 1.314 nan 8.250 nan 0.000 0.468 161 G N -0.593 108.033 108.800 -0.290 0.000 2.308 161 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 161 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 161 G C 0.196 174.663 174.900 -0.721 0.000 1.032 161 G CA 0.014 44.760 45.100 -0.590 0.000 0.623 161 G HN 0.203 nan 8.290 nan 0.000 0.506 162 L N 1.901 122.936 121.223 -0.312 0.000 2.416 162 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 162 L C 0.624 177.431 176.870 -0.105 0.000 1.161 162 L CA -0.239 54.497 54.840 -0.173 0.000 0.845 162 L CB 0.827 42.886 42.059 -0.001 0.000 1.119 162 L HN 0.165 nan 8.230 nan 0.000 0.464 163 I N 2.975 123.436 120.570 -0.182 0.000 2.336 163 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 163 I C -0.442 175.548 176.117 -0.211 0.000 0.991 163 I CA -0.110 61.135 61.300 -0.092 0.000 1.227 163 I CB 0.852 38.808 38.000 -0.073 0.000 1.366 163 I HN 0.308 nan 8.210 nan 0.000 0.466 164 F N 4.088 124.084 119.950 0.077 0.000 2.538 164 F HA 0.816 5.343 4.527 -0.000 0.000 0.325 164 F C 0.306 176.283 175.800 0.295 0.000 1.066 164 F CA -0.601 57.508 58.000 0.182 0.000 0.946 164 F CB 1.930 41.055 39.000 0.210 0.000 1.199 164 F HN 0.423 nan 8.300 nan 0.000 0.473 165 A N 2.016 125.075 122.820 0.399 0.000 2.454 165 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 165 A C -1.563 175.820 177.584 -0.334 0.000 1.079 165 A CA -0.605 51.454 52.037 0.036 0.000 0.731 165 A CB 1.867 20.742 19.000 -0.208 0.000 1.299 165 A HN 0.664 nan 8.150 nan 0.000 0.413 166 N N 0.443 118.696 118.700 -0.745 0.000 2.493 166 N HA 0.160 4.899 4.740 -0.000 0.000 0.279 166 N C -0.537 174.608 175.510 -0.607 0.000 1.082 166 N CA -0.495 52.000 53.050 -0.924 0.000 0.963 166 N CB 0.958 38.332 38.487 -1.855 0.000 1.627 166 N HN 0.693 nan 8.380 nan 0.000 0.499 167 W N 0.493 121.642 121.300 -0.253 0.000 2.467 167 W HA 0.072 4.731 4.660 -0.000 0.000 0.275 167 W C 0.710 177.148 176.519 -0.134 0.000 1.239 167 W CA -0.162 57.096 57.345 -0.146 0.000 1.266 167 W CB 0.299 29.710 29.460 -0.081 0.000 1.112 167 W HN 0.430 nan 8.180 nan 0.000 0.576 168 D N 0.264 120.695 120.400 0.052 0.000 2.339 168 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 168 D C 1.228 177.507 176.300 -0.035 0.000 1.183 168 D CA 0.163 54.198 54.000 0.058 0.000 0.859 168 D CB 1.467 42.358 40.800 0.152 0.000 1.067 168 D HN 0.006 nan 8.370 nan 0.000 0.484 169 A N 4.071 126.895 122.820 0.007 0.000 2.032 169 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 169 A C 1.444 179.012 177.584 -0.027 0.000 1.165 169 A CA 1.247 53.280 52.037 -0.007 0.000 0.645 169 A CB 0.024 19.034 19.000 0.017 0.000 0.807 169 A HN 0.538 nan 8.150 nan 0.000 0.453 170 D N -0.413 119.981 120.400 -0.010 0.000 2.339 170 D HA 0.334 4.974 4.640 -0.000 0.000 0.217 170 D C 0.825 176.996 176.300 -0.215 0.000 1.050 170 D CA 0.700 54.688 54.000 -0.020 0.000 0.856 170 D CB -0.073 40.784 40.800 0.096 0.000 0.922 170 D HN 0.455 nan 8.370 nan 0.000 0.518 171 A N 2.236 124.797 122.820 -0.432 0.000 2.366 171 A HA 0.381 4.700 4.320 -0.000 0.000 0.249 171 A C -2.010 175.215 177.584 -0.597 0.000 1.084 171 A CA -0.853 50.535 52.037 -1.082 0.000 0.794 171 A CB -0.058 18.495 19.000 -0.744 0.000 1.034 171 A HN -0.057 nan 8.150 nan 0.000 0.491 172 P HA 0.164 nan 4.420 nan 0.000 0.272 172 P C -0.765 176.587 177.300 0.086 0.000 1.240 172 P CA -0.271 62.706 63.100 -0.206 0.000 0.791 172 P CB 0.269 31.868 31.700 -0.167 0.000 0.978 173 D N 0.423 120.860 120.400 0.062 0.000 2.363 173 D HA -0.062 4.578 4.640 -0.000 0.000 0.240 173 D C 1.271 177.441 176.300 -0.215 0.000 1.236 173 D CA -0.460 53.571 54.000 0.052 0.000 0.927 173 D CB -0.021 40.767 40.800 -0.020 0.000 1.150 173 D HN 0.098 nan 8.370 nan 0.000 0.458 174 L N 0.381 121.158 121.223 -0.744 0.000 2.012 174 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 174 L C 1.707 178.284 176.870 -0.489 0.000 1.073 174 L CA 2.289 56.463 54.840 -1.110 0.000 0.748 174 L CB -1.169 40.178 42.059 -1.187 0.000 0.891 174 L HN 0.708 nan 8.230 nan 0.000 0.431 175 D N -1.987 118.234 120.400 -0.297 0.000 2.123 175 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 175 D C 1.837 178.073 176.300 -0.107 0.000 0.992 175 D CA 1.855 55.753 54.000 -0.171 0.000 0.833 175 D CB 0.061 40.813 40.800 -0.081 0.000 0.954 175 D HN 0.412 nan 8.370 nan 0.000 0.455 176 T N -1.268 113.249 114.554 -0.062 0.000 2.904 176 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 176 T C 1.441 176.202 174.700 0.101 0.000 1.059 176 T CA 0.756 62.860 62.100 0.008 0.000 1.137 176 T CB -0.471 68.395 68.868 -0.003 0.000 0.879 176 T HN 0.287 nan 8.240 nan 0.000 0.467 177 Y N 1.687 121.971 120.300 -0.026 0.000 2.200 177 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 177 Y C 1.915 177.932 175.900 0.194 0.000 1.137 177 Y CA 1.085 59.272 58.100 0.145 0.000 1.163 177 Y CB -0.340 38.196 38.460 0.128 0.000 0.988 177 Y HN 0.105 nan 8.280 nan 0.000 0.518 178 L N -0.672 120.584 121.223 0.055 0.000 2.056 178 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 178 L C 2.029 178.910 176.870 0.019 0.000 1.078 178 L CA 0.781 55.544 54.840 -0.128 0.000 0.749 178 L CB -1.364 40.471 42.059 -0.373 0.000 0.901 178 L HN 0.507 nan 8.230 nan 0.000 0.433 179 G N 1.153 109.968 108.800 0.025 0.000 2.596 179 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.295 179 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.295 179 G C 0.639 175.586 174.900 0.078 0.000 1.240 179 G CA 0.707 45.854 45.100 0.078 0.000 0.985 179 G HN 0.545 nan 8.290 nan 0.000 0.555 180 E N 0.676 120.963 120.200 0.145 0.000 2.396 180 E HA 0.181 4.531 4.350 -0.000 0.000 0.200 180 E C 2.581 179.274 176.600 0.155 0.000 1.023 180 E CA 1.814 58.295 56.400 0.135 0.000 0.857 180 E CB -0.364 29.439 29.700 0.171 0.000 0.775 180 E HN 1.084 nan 8.360 nan 0.000 0.525 181 A N 1.797 124.765 122.820 0.246 0.000 2.070 181 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 181 A C 1.930 179.583 177.584 0.115 0.000 1.159 181 A CA 1.243 53.442 52.037 0.271 0.000 0.656 181 A CB -0.316 18.829 19.000 0.242 0.000 0.800 181 A HN 0.130 nan 8.150 nan 0.000 0.453 182 K N -1.317 119.062 120.400 -0.035 0.000 2.089 182 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 182 K C 1.679 178.271 176.600 -0.014 0.000 1.048 182 K CA 1.754 57.966 56.287 -0.124 0.000 0.926 182 K CB -0.468 31.930 32.500 -0.170 0.000 0.714 182 K HN 0.527 nan 8.250 nan 0.000 0.448 183 F N 0.884 120.701 119.950 -0.222 0.000 2.087 183 F HA -0.329 4.197 4.527 -0.000 0.000 0.299 183 F C 1.884 177.293 175.800 -0.652 0.000 1.100 183 F CA 1.750 59.495 58.000 -0.425 0.000 1.226 183 F CB -0.336 38.290 39.000 -0.624 0.000 0.983 183 F HN 0.037 nan 8.300 nan 0.000 0.479 184 Y N -0.804 119.427 120.300 -0.115 0.000 2.337 184 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 184 Y C 2.420 178.175 175.900 -0.242 0.000 1.123 184 Y CA 1.046 58.919 58.100 -0.379 0.000 1.201 184 Y CB -0.701 37.712 38.460 -0.078 0.000 1.011 184 Y HN 0.061 nan 8.280 nan 0.000 0.545 185 M N -0.300 119.376 119.600 0.126 0.000 2.213 185 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 185 M C 1.132 177.501 176.300 0.115 0.000 1.062 185 M CA 1.460 56.899 55.300 0.232 0.000 1.105 185 M CB -0.228 32.500 32.600 0.212 0.000 1.385 185 M HN 0.121 nan 8.290 nan 0.000 0.417 186 D N -0.375 120.015 120.400 -0.017 0.000 2.219 186 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 186 D C 1.649 177.962 176.300 0.021 0.000 0.970 186 D CA 1.123 55.108 54.000 -0.024 0.000 0.851 186 D CB -0.464 40.263 40.800 -0.121 0.000 0.943 186 D HN 0.542 nan 8.370 nan 0.000 0.488 187 H N -0.671 118.371 119.070 -0.046 0.000 2.426 187 H HA -0.090 4.465 4.556 -0.000 0.000 0.298 187 H C 2.044 177.452 175.328 0.133 0.000 1.107 187 H CA 0.873 56.907 56.048 -0.023 0.000 1.298 187 H CB 0.147 29.922 29.762 0.021 0.000 1.377 187 H HN 0.132 nan 8.280 nan 0.000 0.519 188 M N 0.085 119.868 119.600 0.306 0.000 2.556 188 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 188 M C 1.213 177.600 176.300 0.144 0.000 1.163 188 M CA 0.966 56.440 55.300 0.290 0.000 1.186 188 M CB 0.634 33.366 32.600 0.221 0.000 1.321 188 M HN 0.143 nan 8.290 nan 0.000 0.485 189 L N -0.907 120.361 121.223 0.075 0.000 2.554 189 L HA 0.122 4.462 4.340 -0.000 0.000 0.225 189 L C 0.346 177.201 176.870 -0.025 0.000 1.104 189 L CA 0.187 55.037 54.840 0.017 0.000 0.866 189 L CB 0.112 42.169 42.059 -0.003 0.000 1.047 189 L HN 0.176 nan 8.230 nan 0.000 0.468 190 D N -0.469 119.916 120.400 -0.025 0.000 2.720 190 D HA 0.112 4.751 4.640 -0.000 0.000 0.285 190 D C 1.474 177.732 176.300 -0.070 0.000 1.359 190 D CA 0.006 53.968 54.000 -0.063 0.000 0.818 190 D CB 0.415 41.167 40.800 -0.080 0.000 1.108 190 D HN -0.044 nan 8.370 nan 0.000 0.474 191 R N -0.821 119.645 120.500 -0.056 0.000 2.240 191 R HA 0.121 4.460 4.340 -0.000 0.000 0.203 191 R C 0.715 176.967 176.300 -0.080 0.000 1.011 191 R CA 0.586 56.629 56.100 -0.095 0.000 1.007 191 R CB 0.453 30.693 30.300 -0.100 0.000 0.911 191 R HN 0.052 nan 8.270 nan 0.000 0.468 192 T N -0.634 113.892 114.554 -0.048 0.000 2.868 192 T HA 0.037 4.387 4.350 -0.000 0.000 0.306 192 T C 0.464 175.143 174.700 -0.036 0.000 1.224 192 T CA -0.847 61.231 62.100 -0.037 0.000 1.012 192 T CB 1.860 70.725 68.868 -0.005 0.000 1.221 192 T HN 0.138 nan 8.240 nan 0.000 0.499 193 E N 1.863 122.042 120.200 -0.034 0.000 2.274 193 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 193 E C 1.619 178.203 176.600 -0.027 0.000 0.996 193 E CA 1.307 57.686 56.400 -0.035 0.000 0.840 193 E CB -0.525 29.156 29.700 -0.033 0.000 0.772 193 E HN 0.618 nan 8.360 nan 0.000 0.491 194 A N 1.295 124.106 122.820 -0.014 0.000 2.167 194 A HA 0.363 4.682 4.320 -0.000 0.000 0.214 194 A C 1.312 178.895 177.584 -0.001 0.000 1.151 194 A CA 0.984 53.018 52.037 -0.005 0.000 0.735 194 A CB -0.678 18.324 19.000 0.005 0.000 0.802 194 A HN 0.565 nan 8.150 nan 0.000 0.467 195 G N -1.097 107.699 108.800 -0.006 0.000 2.750 195 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.228 195 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.228 195 G C 0.120 175.038 174.900 0.030 0.000 1.367 195 G CA 0.070 45.172 45.100 0.003 0.000 0.871 195 G HN 1.486 nan 8.290 nan 0.000 0.560 196 T N -1.804 112.794 114.554 0.072 0.000 2.948 196 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 196 T C -0.035 174.687 174.700 0.037 0.000 1.019 196 T CA 0.305 62.443 62.100 0.063 0.000 1.013 196 T CB 2.150 71.076 68.868 0.096 0.000 1.117 196 T HN 1.444 nan 8.240 nan 0.000 0.533 197 E N -0.217 119.889 120.200 -0.157 0.000 2.393 197 E HA 0.624 4.974 4.350 -0.000 0.000 0.273 197 E C -1.281 175.037 176.600 -0.471 0.000 0.918 197 E CA -1.674 54.507 56.400 -0.365 0.000 0.773 197 E CB 1.859 31.468 29.700 -0.152 0.000 1.275 197 E HN 0.835 nan 8.360 nan 0.000 0.451 198 A N 2.621 125.119 122.820 -0.537 0.000 2.328 198 A HA 0.399 4.719 4.320 -0.000 0.000 0.284 198 A C 0.253 177.767 177.584 -0.117 0.000 1.160 198 A CA -0.710 51.188 52.037 -0.232 0.000 0.818 198 A CB -0.037 18.807 19.000 -0.261 0.000 1.087 198 A HN 0.596 nan 8.150 nan 0.000 0.504 199 I N 3.816 124.368 120.570 -0.029 0.000 2.668 199 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 199 I C -1.807 174.302 176.117 -0.014 0.000 1.168 199 I CA -1.130 60.163 61.300 -0.012 0.000 1.424 199 I CB 0.477 38.493 38.000 0.026 0.000 1.377 199 I HN 0.453 nan 8.210 nan 0.000 0.560 200 P HA 0.193 nan 4.420 nan 0.000 0.266 200 P C -0.078 177.205 177.300 -0.029 0.000 1.195 200 P CA 0.251 63.316 63.100 -0.057 0.000 0.768 200 P CB 0.613 32.279 31.700 -0.056 0.000 0.838 201 G N 1.753 110.527 108.800 -0.042 0.000 3.226 201 G HA2 0.025 3.984 3.960 -0.000 0.000 0.685 201 G HA3 0.025 3.984 3.960 -0.000 0.000 0.685 201 G C -1.240 173.676 174.900 0.028 0.000 1.207 201 G CA -0.893 44.199 45.100 -0.014 0.000 0.877 201 G HN 0.427 nan 8.290 nan 0.000 0.585 202 I N 2.157 122.731 120.570 0.007 0.000 2.439 202 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 202 I C 0.393 176.533 176.117 0.037 0.000 1.021 202 I CA -0.692 60.647 61.300 0.066 0.000 1.091 202 I CB 2.027 40.027 38.000 0.001 0.000 1.242 202 I HN 0.650 nan 8.210 nan 0.000 0.439 203 Q N 6.740 126.623 119.800 0.139 0.000 2.286 203 Q HA 0.371 4.711 4.340 -0.000 0.000 0.257 203 Q C -1.140 175.011 176.000 0.252 0.000 0.941 203 Q CA -0.366 55.538 55.803 0.170 0.000 0.912 203 Q CB 1.083 29.942 28.738 0.202 0.000 1.192 203 Q HN 0.507 nan 8.270 nan 0.000 0.410 204 K N 4.641 125.141 120.400 0.167 0.000 2.376 204 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 204 K C -1.450 175.397 176.600 0.413 0.000 0.939 204 K CA -0.511 55.845 56.287 0.115 0.000 0.809 204 K CB 1.267 33.544 32.500 -0.372 0.000 1.121 204 K HN 0.615 nan 8.250 nan 0.000 0.425 205 W N 0.087 121.471 121.300 0.139 0.000 3.047 205 W HA 0.662 5.322 4.660 -0.000 0.000 0.341 205 W C -1.766 174.880 176.519 0.211 0.000 1.225 205 W CA -1.158 56.277 57.345 0.150 0.000 1.150 205 W CB 0.603 30.141 29.460 0.130 0.000 1.470 205 W HN 0.078 nan 8.180 nan 0.000 0.578 206 V N 3.109 123.191 119.914 0.279 0.000 2.384 206 V HA 0.462 4.581 4.120 -0.000 0.000 0.287 206 V C -0.237 175.966 176.094 0.182 0.000 1.020 206 V CA -0.846 61.550 62.300 0.161 0.000 0.850 206 V CB 1.043 32.961 31.823 0.159 0.000 0.987 206 V HN 0.506 nan 8.190 nan 0.000 0.436 207 I N 6.803 127.451 120.570 0.130 0.000 2.418 207 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 207 I C -2.335 173.869 176.117 0.146 0.000 1.008 207 I CA -2.070 59.343 61.300 0.187 0.000 1.104 207 I CB 2.810 40.971 38.000 0.268 0.000 1.264 207 I HN 0.408 nan 8.210 nan 0.000 0.438 208 P HA 0.080 nan 4.420 nan 0.000 0.241 208 P C -0.545 176.815 177.300 0.099 0.000 1.760 208 P CA -0.053 63.104 63.100 0.095 0.000 1.081 208 P CB -0.430 31.316 31.700 0.077 0.000 1.975 209 C N 0.143 119.507 119.300 0.107 0.000 3.236 209 C HA 0.538 4.998 4.460 -0.000 0.000 0.312 209 C C -0.064 174.983 174.990 0.096 0.000 1.374 209 C CA -1.245 57.836 59.018 0.105 0.000 1.455 209 C CB 1.324 29.121 27.740 0.095 0.000 1.834 209 C HN 0.321 nan 8.230 nan 0.000 0.460 210 N N 1.353 120.144 118.700 0.152 0.000 2.508 210 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 210 N C 1.199 176.643 175.510 -0.109 0.000 1.216 210 N CA 0.097 53.168 53.050 0.034 0.000 0.943 210 N CB 0.742 39.200 38.487 -0.048 0.000 1.113 210 N HN 1.026 nan 8.380 nan 0.000 0.447 211 W N 4.558 125.793 121.300 -0.107 0.000 2.364 211 W HA -0.092 4.568 4.660 -0.000 0.000 0.281 211 W C 0.698 177.001 176.519 -0.360 0.000 1.219 211 W CA 0.339 57.554 57.345 -0.217 0.000 1.220 211 W CB -0.434 29.021 29.460 -0.008 0.000 1.127 211 W HN 0.515 nan 8.180 nan 0.000 0.556 212 K N 0.236 120.033 120.400 -1.005 0.000 2.217 212 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 212 K C 1.913 178.119 176.600 -0.656 0.000 1.051 212 K CA 1.370 57.032 56.287 -1.042 0.000 0.952 212 K CB -0.652 31.153 32.500 -1.158 0.000 0.736 212 K HN 0.080 nan 8.250 nan 0.000 0.453 213 F N 1.241 120.859 119.950 -0.554 0.000 2.095 213 F HA -0.267 4.259 4.527 -0.000 0.000 0.298 213 F C 2.585 177.840 175.800 -0.908 0.000 1.104 213 F CA 1.108 58.679 58.000 -0.715 0.000 1.232 213 F CB -0.288 38.120 39.000 -0.988 0.000 0.987 213 F HN 0.061 nan 8.300 nan 0.000 0.475 214 A N 0.012 122.163 122.820 -1.115 0.000 1.872 214 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 214 A C 2.355 179.493 177.584 -0.743 0.000 1.187 214 A CA 1.414 52.585 52.037 -1.443 0.000 0.614 214 A CB -1.302 16.208 19.000 -2.483 0.000 0.826 214 A HN 0.297 nan 8.150 nan 0.000 0.442 215 A N -0.174 122.272 122.820 -0.624 0.000 1.892 215 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 215 A C 2.084 179.671 177.584 0.005 0.000 1.188 215 A CA 1.995 53.974 52.037 -0.096 0.000 0.631 215 A CB -0.648 18.388 19.000 0.059 0.000 0.822 215 A HN 0.673 nan 8.150 nan 0.000 0.447 216 E N -0.665 119.451 120.200 -0.139 0.000 2.077 216 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 216 E C 2.233 178.863 176.600 0.050 0.000 0.989 216 E CA 1.397 57.749 56.400 -0.079 0.000 0.800 216 E CB -0.211 29.430 29.700 -0.098 0.000 0.746 216 E HN 0.772 nan 8.360 nan 0.000 0.452 217 Q N -0.663 119.185 119.800 0.080 0.000 2.096 217 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 217 Q C 1.779 177.844 176.000 0.109 0.000 0.982 217 Q CA 1.690 57.558 55.803 0.108 0.000 0.850 217 Q CB -0.104 28.767 28.738 0.222 0.000 0.901 217 Q HN 0.291 nan 8.270 nan 0.000 0.422 218 F N -0.927 119.103 119.950 0.133 0.000 2.615 218 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 218 F C 2.364 178.335 175.800 0.285 0.000 1.124 218 F CA 0.309 58.443 58.000 0.223 0.000 1.451 218 F CB -0.456 38.751 39.000 0.346 0.000 1.103 218 F HN 0.300 nan 8.300 nan 0.000 0.569 219 C N -1.582 117.923 119.300 0.342 0.000 2.466 219 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 219 C C 2.683 177.848 174.990 0.292 0.000 1.288 219 C CA 1.694 60.865 59.018 0.255 0.000 1.722 219 C CB -0.733 27.088 27.740 0.135 0.000 2.017 219 C HN 0.433 nan 8.230 nan 0.000 0.488 220 S N -1.912 113.917 115.700 0.216 0.000 2.661 220 S HA 0.152 4.621 4.470 -0.000 0.000 0.275 220 S C -0.214 174.424 174.600 0.064 0.000 1.075 220 S CA 0.008 58.318 58.200 0.182 0.000 1.251 220 S CB -0.240 63.008 63.200 0.080 0.000 1.167 220 S HN 0.601 nan 8.310 nan 0.000 0.648 221 D N 1.756 122.056 120.400 -0.167 0.000 2.772 221 D HA 0.290 4.930 4.640 -0.000 0.000 0.273 221 D C 0.734 177.021 176.300 -0.022 0.000 1.233 221 D CA -0.241 53.747 54.000 -0.020 0.000 0.984 221 D CB 0.552 41.377 40.800 0.042 0.000 1.000 221 D HN 0.258 nan 8.370 nan 0.000 0.514 222 M N 1.880 121.465 119.600 -0.026 0.000 2.254 222 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 222 M C 1.323 177.843 176.300 0.366 0.000 1.066 222 M CA 1.032 56.400 55.300 0.114 0.000 1.123 222 M CB -0.327 32.289 32.600 0.027 0.000 1.388 222 M HN 0.334 nan 8.290 nan 0.000 0.425 223 Y N 1.059 121.523 120.300 0.273 0.000 2.096 223 Y HA -0.402 4.148 4.550 -0.000 0.000 0.278 223 Y C 2.661 178.566 175.900 0.008 0.000 1.192 223 Y CA 2.580 60.706 58.100 0.044 0.000 1.143 223 Y CB -1.118 37.358 38.460 0.026 0.000 0.963 223 Y HN 0.623 nan 8.280 nan 0.000 0.505 224 H N -1.110 117.965 119.070 0.008 0.000 2.387 224 H HA -0.036 4.519 4.556 -0.000 0.000 0.299 224 H C 1.997 177.299 175.328 -0.042 0.000 1.090 224 H CA 1.579 57.556 56.048 -0.119 0.000 1.332 224 H CB -0.814 28.911 29.762 -0.062 0.000 1.386 224 H HN 0.364 nan 8.280 nan 0.000 0.516 225 A N 0.977 123.433 122.820 -0.606 0.000 2.016 225 A HA 0.113 4.432 4.320 -0.000 0.000 0.217 225 A C 2.653 180.271 177.584 0.056 0.000 1.162 225 A CA 0.887 52.784 52.037 -0.232 0.000 0.662 225 A CB -0.852 18.087 19.000 -0.102 0.000 0.812 225 A HN 0.596 nan 8.150 nan 0.000 0.450 226 G N -1.059 107.814 108.800 0.123 0.000 2.985 226 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 226 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 226 G C 1.063 175.938 174.900 -0.041 0.000 1.165 226 G CA 1.472 46.685 45.100 0.189 0.000 0.776 226 G HN 0.630 nan 8.290 nan 0.000 0.541 227 T N -2.734 111.723 114.554 -0.163 0.000 2.312 227 T HA 0.173 4.522 4.350 -0.000 0.000 0.175 227 T C 2.068 176.665 174.700 -0.172 0.000 0.727 227 T CA 1.374 63.340 62.100 -0.222 0.000 1.333 227 T CB 0.145 68.759 68.868 -0.424 0.000 2.928 227 T HN 0.047 nan 8.240 nan 0.000 0.403 228 T N -1.121 113.307 114.554 -0.210 0.000 3.015 228 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 228 T C 2.224 176.797 174.700 -0.212 0.000 1.057 228 T CA 0.716 62.708 62.100 -0.181 0.000 1.066 228 T CB -0.591 68.172 68.868 -0.174 0.000 0.959 228 T HN 0.275 nan 8.240 nan 0.000 0.488 229 S N 1.166 116.702 115.700 -0.274 0.000 2.383 229 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 229 S C 1.119 175.390 174.600 -0.548 0.000 1.030 229 S CA 1.003 58.952 58.200 -0.418 0.000 1.002 229 S CB -0.342 62.586 63.200 -0.453 0.000 0.829 229 S HN 0.643 nan 8.310 nan 0.000 0.467 230 H N -0.232 118.730 119.070 -0.180 0.000 2.510 230 H HA 0.353 4.908 4.556 -0.000 0.000 0.266 230 H C 1.210 176.357 175.328 -0.302 0.000 1.146 230 H CA -0.229 55.633 56.048 -0.310 0.000 0.993 230 H CB -0.179 29.421 29.762 -0.271 0.000 1.727 230 H HN 0.275 nan 8.280 nan 0.000 0.590 231 L N 0.667 121.812 121.223 -0.131 0.000 2.042 231 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 231 L C 2.572 179.354 176.870 -0.146 0.000 1.076 231 L CA 1.905 56.677 54.840 -0.113 0.000 0.749 231 L CB -0.355 41.644 42.059 -0.100 0.000 0.893 231 L HN 0.270 nan 8.230 nan 0.000 0.432 232 S N -0.328 115.265 115.700 -0.178 0.000 2.383 232 S HA -0.086 4.383 4.470 -0.000 0.000 0.227 232 S C 2.082 176.528 174.600 -0.256 0.000 1.026 232 S CA 0.837 58.928 58.200 -0.180 0.000 0.981 232 S CB -0.917 62.187 63.200 -0.160 0.000 0.818 232 S HN 0.416 nan 8.310 nan 0.000 0.472 233 G N 1.796 110.322 108.800 -0.455 0.000 2.402 233 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.216 233 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.216 233 G C 1.413 176.019 174.900 -0.489 0.000 1.162 233 G CA 0.834 45.463 45.100 -0.785 0.000 0.777 233 G HN 0.552 nan 8.290 nan 0.000 0.539 234 I N -0.001 120.375 120.570 -0.323 0.000 2.179 234 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 234 I C 2.588 178.695 176.117 -0.018 0.000 1.088 234 I CA 0.572 61.867 61.300 -0.007 0.000 1.357 234 I CB -0.199 37.819 38.000 0.029 0.000 1.051 234 I HN 0.145 nan 8.210 nan 0.000 0.409 235 L N 1.028 122.212 121.223 -0.066 0.000 2.042 235 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 235 L C 2.536 179.381 176.870 -0.041 0.000 1.076 235 L CA 2.113 56.923 54.840 -0.050 0.000 0.749 235 L CB -0.552 41.467 42.059 -0.066 0.000 0.893 235 L HN 0.221 nan 8.230 nan 0.000 0.432 236 A N -1.032 121.752 122.820 -0.061 0.000 2.015 236 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 236 A C 2.158 179.741 177.584 -0.001 0.000 1.163 236 A CA 1.286 53.298 52.037 -0.041 0.000 0.646 236 A CB -1.166 17.796 19.000 -0.064 0.000 0.806 236 A HN 0.518 nan 8.150 nan 0.000 0.448 237 G N -1.234 107.584 108.800 0.030 0.000 2.985 237 G HA2 0.392 4.352 3.960 -0.000 0.000 0.209 237 G HA3 0.392 4.352 3.960 -0.000 0.000 0.209 237 G C 0.410 175.328 174.900 0.030 0.000 1.165 237 G CA -0.084 45.047 45.100 0.051 0.000 0.776 237 G HN 0.366 nan 8.290 nan 0.000 0.541 238 L N 0.298 121.531 121.223 0.016 0.000 2.322 238 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 238 L C -1.703 175.168 176.870 0.001 0.000 1.012 238 L CA -2.055 52.791 54.840 0.010 0.000 0.815 238 L CB 1.330 43.395 42.059 0.009 0.000 1.295 238 L HN -0.113 nan 8.230 nan 0.000 0.438 252 E N 0.594 120.920 120.200 0.210 0.000 2.231 252 E HA 0.587 4.936 4.350 -0.000 0.000 0.277 252 E C -0.108 176.598 176.600 0.176 0.000 0.999 252 E CA 0.041 56.576 56.400 0.225 0.000 0.827 252 E CB 1.269 31.067 29.700 0.164 0.000 1.101 252 E HN 0.566 nan 8.360 nan 0.000 0.393 253 G N 2.565 111.400 108.800 0.058 0.000 2.313 253 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 253 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 253 G C -1.280 173.428 174.900 -0.320 0.000 1.356 253 G CA -0.354 44.657 45.100 -0.148 0.000 0.833 253 G HN 0.784 nan 8.290 nan 0.000 0.552 254 I N -3.197 117.006 120.570 -0.612 0.000 3.174 254 I HA 0.897 5.067 4.170 -0.000 0.000 0.313 254 I C -1.007 174.655 176.117 -0.758 0.000 1.155 254 I CA -1.137 59.807 61.300 -0.594 0.000 0.977 254 I CB 2.594 40.288 38.000 -0.509 0.000 1.248 254 I HN 0.676 nan 8.210 nan 0.000 0.453 255 Q N 2.131 121.656 119.800 -0.459 0.000 2.305 255 Q HA 0.365 4.704 4.340 -0.000 0.000 0.271 255 Q C -2.238 173.645 176.000 -0.195 0.000 1.046 255 Q CA -0.763 54.830 55.803 -0.349 0.000 0.798 255 Q CB 2.812 31.414 28.738 -0.226 0.000 1.286 255 Q HN 0.772 nan 8.270 nan 0.000 0.435 256 Y N 3.946 124.035 120.300 -0.352 0.000 2.328 256 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 256 Y C -1.107 174.666 175.900 -0.211 0.000 1.008 256 Y CA -0.710 57.193 58.100 -0.328 0.000 1.129 256 Y CB 1.005 38.989 38.460 -0.794 0.000 1.185 256 Y HN 0.579 nan 8.280 nan 0.000 0.476 257 R N 5.444 125.565 120.500 -0.632 0.000 2.387 257 R HA 0.699 5.038 4.340 -0.000 0.000 0.314 257 R C -1.048 174.721 176.300 -0.886 0.000 0.958 257 R CA -0.689 54.996 56.100 -0.692 0.000 0.846 257 R CB 1.135 31.248 30.300 -0.311 0.000 1.147 257 R HN 0.907 nan 8.270 nan 0.000 0.447 258 A N 3.296 125.582 122.820 -0.890 0.000 2.511 258 A HA 0.111 4.431 4.320 -0.000 0.000 0.242 258 A C 1.122 178.626 177.584 -0.133 0.000 1.069 258 A CA -0.017 51.801 52.037 -0.365 0.000 0.763 258 A CB 0.469 19.389 19.000 -0.132 0.000 1.001 258 A HN 0.952 nan 8.150 nan 0.000 0.498 259 T N 1.235 115.822 114.554 0.056 0.000 2.685 259 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 259 T C 0.158 174.944 174.700 0.144 0.000 1.034 259 T CA 2.191 64.348 62.100 0.095 0.000 1.149 259 T CB -0.170 68.785 68.868 0.145 0.000 0.860 259 T HN 0.713 nan 8.240 nan 0.000 0.449 260 W N -1.699 119.550 121.300 -0.085 0.000 3.217 260 W HA 0.489 5.149 4.660 -0.000 0.000 0.323 260 W C 0.342 176.714 176.519 -0.246 0.000 1.216 260 W CA -0.004 57.256 57.345 -0.141 0.000 1.194 260 W CB 1.421 30.834 29.460 -0.079 0.000 1.397 260 W HN 0.181 nan 8.180 nan 0.000 0.537 261 G N 1.493 109.738 108.800 -0.925 0.000 2.229 261 G HA2 0.207 4.167 3.960 -0.000 0.000 0.189 261 G HA3 0.207 4.167 3.960 -0.000 0.000 0.189 261 G C 0.934 175.097 174.900 -1.227 0.000 1.000 261 G CA 0.512 44.953 45.100 -1.098 0.000 0.663 261 G HN 2.147 nan 8.290 nan 0.000 0.493 262 G N -0.426 107.808 108.800 -0.945 0.000 2.159 262 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.256 262 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.256 262 G C 0.293 175.014 174.900 -0.298 0.000 0.977 262 G CA 0.869 45.548 45.100 -0.701 0.000 0.652 262 G HN 1.327 nan 8.290 nan 0.000 0.531 263 H N 0.492 119.502 119.070 -0.101 0.000 2.607 263 H HA 0.617 5.172 4.556 -0.000 0.000 0.367 263 H C 0.802 176.055 175.328 -0.125 0.000 1.181 263 H CA 0.457 56.517 56.048 0.020 0.000 1.402 263 H CB 1.268 31.109 29.762 0.132 0.000 1.474 263 H HN 0.817 nan 8.280 nan 0.000 0.596 264 G N -0.866 107.997 108.800 0.105 0.000 2.720 264 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 264 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 264 G C -1.311 173.633 174.900 0.074 0.000 1.437 264 G CA -0.457 44.613 45.100 -0.051 0.000 0.886 264 G HN 0.625 nan 8.290 nan 0.000 0.509 265 S N -1.052 114.653 115.700 0.010 0.000 2.535 265 S HA 0.844 5.313 4.470 -0.000 0.000 0.272 265 S C -0.195 174.223 174.600 -0.303 0.000 1.149 265 S CA 0.140 58.272 58.200 -0.113 0.000 0.888 265 S CB 1.574 64.795 63.200 0.035 0.000 1.110 265 S HN 1.757 nan 8.310 nan 0.000 0.463 266 G N 1.942 110.274 108.800 -0.779 0.000 2.574 266 G HA2 0.874 4.834 3.960 -0.000 0.000 0.299 266 G HA3 0.874 4.834 3.960 -0.000 0.000 0.299 266 G C -1.522 173.149 174.900 -0.382 0.000 1.298 266 G CA -0.786 43.922 45.100 -0.654 0.000 0.952 266 G HN 1.014 nan 8.290 nan 0.000 0.477 267 F N -1.798 117.966 119.950 -0.310 0.000 2.688 267 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 267 F C -1.348 174.316 175.800 -0.226 0.000 1.117 267 F CA -2.084 55.789 58.000 -0.213 0.000 0.976 267 F CB 0.679 39.675 39.000 -0.007 0.000 1.291 267 F HN 0.515 nan 8.300 nan 0.000 0.439 268 Y N 1.869 122.257 120.300 0.147 0.000 2.326 268 Y HA 0.608 5.157 4.550 -0.000 0.000 0.333 268 Y C 0.275 176.302 175.900 0.212 0.000 1.240 268 Y CA -0.540 57.607 58.100 0.079 0.000 1.365 268 Y CB 1.009 39.512 38.460 0.071 0.000 1.289 268 Y HN 0.470 nan 8.280 nan 0.000 0.548 269 I N 1.512 122.278 120.570 0.326 0.000 2.418 269 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 269 I C 0.620 176.852 176.117 0.192 0.000 1.008 269 I CA 0.075 61.535 61.300 0.267 0.000 1.104 269 I CB 1.538 39.681 38.000 0.238 0.000 1.264 269 I HN 0.944 nan 8.210 nan 0.000 0.438 270 G N 4.713 113.612 108.800 0.164 0.000 2.420 270 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 270 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 270 G C 0.087 175.043 174.900 0.093 0.000 1.117 270 G CA -0.071 45.098 45.100 0.114 0.000 0.657 270 G HN 0.584 nan 8.290 nan 0.000 0.512 271 D N 2.317 122.765 120.400 0.081 0.000 2.359 271 D HA 0.532 5.172 4.640 -0.000 0.000 0.230 271 D C -1.076 175.242 176.300 0.030 0.000 1.118 271 D CA -1.926 52.091 54.000 0.028 0.000 0.844 271 D CB 1.703 42.482 40.800 -0.035 0.000 1.059 271 D HN 0.208 nan 8.370 nan 0.000 0.493 272 P HA 0.065 nan 4.420 nan 0.000 0.255 272 P C 0.405 177.724 177.300 0.031 0.000 1.301 272 P CA -0.079 63.058 63.100 0.060 0.000 0.817 272 P CB 0.519 32.262 31.700 0.071 0.000 1.259 273 N N 0.427 119.124 118.700 -0.005 0.000 2.084 273 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 273 N C 1.610 177.131 175.510 0.018 0.000 1.030 273 N CA 0.809 53.857 53.050 -0.004 0.000 0.849 273 N CB -1.041 37.429 38.487 -0.029 0.000 1.012 273 N HN 0.123 nan 8.380 nan 0.000 0.423 274 L N 0.416 121.646 121.223 0.011 0.000 2.093 274 L HA 0.023 4.362 4.340 -0.000 0.000 0.208 274 L C 1.920 178.827 176.870 0.061 0.000 1.085 274 L CA 1.116 56.005 54.840 0.081 0.000 0.755 274 L CB -0.719 41.437 42.059 0.161 0.000 0.904 274 L HN 0.123 nan 8.230 nan 0.000 0.435 275 L N -1.206 120.047 121.223 0.049 0.000 2.056 275 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 275 L C 2.249 179.111 176.870 -0.014 0.000 1.078 275 L CA 1.597 56.436 54.840 -0.002 0.000 0.749 275 L CB -0.840 41.228 42.059 0.015 0.000 0.901 275 L HN 0.271 nan 8.230 nan 0.000 0.433 276 L N -0.197 121.036 121.223 0.016 0.000 2.083 276 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 276 L C 2.496 179.379 176.870 0.021 0.000 1.083 276 L CA 2.143 56.993 54.840 0.016 0.000 0.752 276 L CB -1.419 40.655 42.059 0.027 0.000 0.899 276 L HN 0.426 nan 8.230 nan 0.000 0.433 277 A N -0.520 122.329 122.820 0.048 0.000 1.968 277 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 277 A C 2.218 179.876 177.584 0.123 0.000 1.169 277 A CA 1.389 53.483 52.037 0.096 0.000 0.638 277 A CB -0.317 18.771 19.000 0.147 0.000 0.812 277 A HN 0.464 nan 8.150 nan 0.000 0.446 278 I N -1.429 119.156 120.570 0.024 0.000 2.296 278 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 278 I C 2.035 178.108 176.117 -0.073 0.000 1.087 278 I CA 0.929 62.156 61.300 -0.123 0.000 1.393 278 I CB -0.072 37.731 38.000 -0.328 0.000 1.093 278 I HN 0.188 nan 8.210 nan 0.000 0.421 279 M N 0.198 119.746 119.600 -0.086 0.000 2.337 279 M HA 0.323 4.803 4.480 -0.000 0.000 0.256 279 M C 0.849 177.086 176.300 -0.106 0.000 1.075 279 M CA 0.272 55.497 55.300 -0.125 0.000 1.024 279 M CB -0.258 32.222 32.600 -0.201 0.000 1.429 279 M HN 0.289 nan 8.290 nan 0.000 0.497 280 G N 1.905 110.672 108.800 -0.054 0.000 2.829 280 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.628 280 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.628 280 G C -2.206 172.676 174.900 -0.030 0.000 1.412 280 G CA -0.481 44.598 45.100 -0.035 0.000 0.864 280 G HN 0.134 nan 8.290 nan 0.000 0.544 281 P HA -0.054 nan 4.420 nan 0.000 0.217 281 P C 1.663 178.971 177.300 0.014 0.000 1.150 281 P CA 1.716 64.821 63.100 0.008 0.000 0.832 281 P CB -0.005 31.701 31.700 0.011 0.000 0.787 282 K N -0.237 120.159 120.400 -0.006 0.000 2.026 282 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 282 K C 2.147 178.759 176.600 0.020 0.000 1.048 282 K CA 1.244 57.534 56.287 0.004 0.000 0.929 282 K CB -0.959 31.526 32.500 -0.026 0.000 0.713 282 K HN 0.020 nan 8.250 nan 0.000 0.439 283 V N 1.533 121.405 119.914 -0.069 0.000 2.358 283 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 283 V C 2.219 178.372 176.094 0.099 0.000 1.047 283 V CA 1.960 64.202 62.300 -0.098 0.000 1.035 283 V CB -0.615 30.955 31.823 -0.422 0.000 0.658 283 V HN 0.395 nan 8.190 nan 0.000 0.452 284 T N -0.343 114.247 114.554 0.059 0.000 2.720 284 T HA -0.260 4.089 4.350 -0.000 0.000 0.268 284 T C 1.860 176.675 174.700 0.191 0.000 1.037 284 T CA 1.938 64.114 62.100 0.126 0.000 1.144 284 T CB -0.190 68.721 68.868 0.072 0.000 0.864 284 T HN 0.693 nan 8.240 nan 0.000 0.444 285 E N -0.133 120.158 120.200 0.151 0.000 2.072 285 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 285 E C 2.019 178.733 176.600 0.191 0.000 0.985 285 E CA 0.898 57.383 56.400 0.142 0.000 0.801 285 E CB -0.308 29.456 29.700 0.106 0.000 0.750 285 E HN 0.658 nan 8.360 nan 0.000 0.452 286 Y N -0.056 120.319 120.300 0.125 0.000 2.224 286 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 286 Y C 1.915 177.953 175.900 0.229 0.000 1.146 286 Y CA 1.879 60.076 58.100 0.161 0.000 1.182 286 Y CB -0.251 38.322 38.460 0.189 0.000 0.983 286 Y HN 0.283 nan 8.280 nan 0.000 0.524 287 W N 0.706 122.082 121.300 0.127 0.000 2.584 287 W HA -0.097 4.563 4.660 -0.000 0.000 0.264 287 W C 1.329 177.831 176.519 -0.029 0.000 1.264 287 W CA 1.788 59.165 57.345 0.053 0.000 1.306 287 W CB 0.157 29.697 29.460 0.133 0.000 1.110 287 W HN 0.319 nan 8.180 nan 0.000 0.606 288 T N -3.104 111.498 114.554 0.080 0.000 2.958 288 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 288 T C 0.295 174.969 174.700 -0.042 0.000 0.983 288 T CA -0.072 62.027 62.100 -0.001 0.000 0.924 288 T CB 0.687 69.612 68.868 0.094 0.000 1.136 288 T HN -0.025 nan 8.240 nan 0.000 0.506 289 Q N 0.142 119.921 119.800 -0.033 0.000 2.379 289 Q HA 0.604 4.944 4.340 -0.000 0.000 0.278 289 Q C -0.256 175.715 176.000 -0.049 0.000 1.068 289 Q CA -0.625 55.159 55.803 -0.032 0.000 0.816 289 Q CB 2.365 31.107 28.738 0.006 0.000 1.387 289 Q HN 0.556 nan 8.270 nan 0.000 0.413 290 G N 1.207 109.977 108.800 -0.050 0.000 2.631 290 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.504 290 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.504 290 G C -2.313 172.541 174.900 -0.077 0.000 1.306 290 G CA -0.593 44.481 45.100 -0.042 0.000 0.897 290 G HN 0.461 nan 8.290 nan 0.000 0.520 291 P HA -0.027 nan 4.420 nan 0.000 0.216 291 P C 2.098 179.329 177.300 -0.114 0.000 1.150 291 P CA 3.018 66.079 63.100 -0.066 0.000 0.837 291 P CB -0.217 31.466 31.700 -0.028 0.000 0.786 292 A N 0.276 122.994 122.820 -0.170 0.000 1.898 292 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 292 A C 2.431 179.810 177.584 -0.343 0.000 1.181 292 A CA 2.061 53.934 52.037 -0.274 0.000 0.620 292 A CB -1.500 17.199 19.000 -0.502 0.000 0.819 292 A HN 0.214 nan 8.150 nan 0.000 0.442 293 A N -0.331 122.266 122.820 -0.372 0.000 1.930 293 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 293 A C 1.888 179.319 177.584 -0.255 0.000 1.175 293 A CA 1.591 53.416 52.037 -0.353 0.000 0.627 293 A CB -0.448 18.369 19.000 -0.305 0.000 0.815 293 A HN 0.610 nan 8.150 nan 0.000 0.443 294 E N -0.427 119.662 120.200 -0.185 0.000 2.106 294 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 294 E C 2.059 178.577 176.600 -0.137 0.000 0.984 294 E CA 1.199 57.516 56.400 -0.139 0.000 0.806 294 E CB -0.074 29.567 29.700 -0.099 0.000 0.750 294 E HN 0.604 nan 8.360 nan 0.000 0.458 295 K N 0.537 120.853 120.400 -0.141 0.000 2.097 295 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 295 K C 2.073 178.585 176.600 -0.147 0.000 1.050 295 K CA 1.029 57.243 56.287 -0.123 0.000 0.938 295 K CB -0.041 32.396 32.500 -0.104 0.000 0.718 295 K HN 0.079 nan 8.250 nan 0.000 0.442 296 A N 0.595 123.295 122.820 -0.200 0.000 1.902 296 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 296 A C 2.177 179.629 177.584 -0.218 0.000 1.181 296 A CA 1.918 53.816 52.037 -0.232 0.000 0.623 296 A CB -0.591 18.202 19.000 -0.346 0.000 0.818 296 A HN 0.324 nan 8.150 nan 0.000 0.443 297 S N -0.507 115.066 115.700 -0.211 0.000 2.370 297 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 297 S C 1.897 176.414 174.600 -0.140 0.000 1.033 297 S CA 1.543 59.636 58.200 -0.178 0.000 1.011 297 S CB -0.273 62.835 63.200 -0.153 0.000 0.852 297 S HN 0.687 nan 8.310 nan 0.000 0.457 298 E N 0.704 120.831 120.200 -0.122 0.000 2.031 298 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 298 E C 2.398 178.939 176.600 -0.099 0.000 0.994 298 E CA 0.872 57.213 56.400 -0.097 0.000 0.800 298 E CB -0.071 29.579 29.700 -0.083 0.000 0.752 298 E HN 0.372 nan 8.360 nan 0.000 0.447 299 R N 0.160 120.594 120.500 -0.110 0.000 2.120 299 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 299 R C 2.059 178.285 176.300 -0.123 0.000 1.123 299 R CA 0.763 56.800 56.100 -0.105 0.000 0.975 299 R CB -0.094 30.143 30.300 -0.105 0.000 0.866 299 R HN 0.190 nan 8.270 nan 0.000 0.446 300 L N -0.388 120.744 121.223 -0.151 0.000 2.592 300 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 300 L C 0.982 177.754 176.870 -0.164 0.000 1.127 300 L CA 0.098 54.824 54.840 -0.189 0.000 0.884 300 L CB 0.271 42.191 42.059 -0.231 0.000 1.065 300 L HN 0.343 nan 8.230 nan 0.000 0.457 301 G N 0.700 109.427 108.800 -0.121 0.000 2.258 301 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.274 301 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.274 301 G C 0.180 175.025 174.900 -0.091 0.000 1.021 301 G CA 0.676 45.721 45.100 -0.091 0.000 0.798 301 G HN 0.414 nan 8.290 nan 0.000 0.507 302 S N -2.146 113.488 115.700 -0.110 0.000 2.582 302 S HA 0.560 5.029 4.470 -0.000 0.000 0.287 302 S C 1.005 175.540 174.600 -0.109 0.000 1.146 302 S CA 0.755 58.897 58.200 -0.097 0.000 0.941 302 S CB 0.896 64.033 63.200 -0.105 0.000 1.115 302 S HN 0.430 nan 8.310 nan 0.000 0.458 303 T N 3.290 117.797 114.554 -0.079 0.000 2.867 303 T HA -0.047 4.302 4.350 -0.000 0.000 0.268 303 T C 1.559 176.215 174.700 -0.074 0.000 1.057 303 T CA 1.607 63.658 62.100 -0.081 0.000 1.136 303 T CB -0.215 68.622 68.868 -0.051 0.000 0.874 303 T HN 0.760 nan 8.240 nan 0.000 0.466 304 E N 0.899 121.079 120.200 -0.034 0.000 2.072 304 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 304 E C 2.420 178.988 176.600 -0.054 0.000 0.985 304 E CA 0.851 57.260 56.400 0.014 0.000 0.801 304 E CB 0.081 29.849 29.700 0.114 0.000 0.750 304 E HN 0.370 nan 8.360 nan 0.000 0.452 305 R N -0.654 119.770 120.500 -0.126 0.000 2.075 305 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 305 R C 2.415 178.462 176.300 -0.423 0.000 1.126 305 R CA 1.180 57.086 56.100 -0.323 0.000 0.963 305 R CB -0.275 29.830 30.300 -0.326 0.000 0.858 305 R HN 0.212 nan 8.270 nan 0.000 0.435 306 G N -0.212 108.391 108.800 -0.328 0.000 2.426 306 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 306 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 306 G C 1.192 175.824 174.900 -0.448 0.000 1.156 306 G CA 0.175 45.038 45.100 -0.396 0.000 0.802 306 G HN 0.275 nan 8.290 nan 0.000 0.534 307 Q N -1.167 118.461 119.800 -0.287 0.000 2.211 307 Q HA 0.189 4.529 4.340 -0.000 0.000 0.242 307 Q C 1.511 177.455 176.000 -0.093 0.000 0.825 307 Q CA 0.015 55.687 55.803 -0.217 0.000 0.951 307 Q CB 0.931 29.582 28.738 -0.145 0.000 1.130 307 Q HN 0.403 nan 8.270 nan 0.000 0.496 308 Q N 0.099 119.866 119.800 -0.054 0.000 2.159 308 Q HA 0.278 4.618 4.340 -0.000 0.000 0.217 308 Q C -0.441 175.628 176.000 0.115 0.000 0.818 308 Q CA -0.059 55.773 55.803 0.048 0.000 1.008 308 Q CB 1.195 29.969 28.738 0.060 0.000 1.148 308 Q HN 0.179 nan 8.270 nan 0.000 0.491 309 L N 1.265 122.539 121.223 0.084 0.000 2.275 309 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 309 L C -0.317 176.771 176.870 0.363 0.000 1.046 309 L CA -0.459 54.482 54.840 0.168 0.000 0.805 309 L CB 0.917 42.919 42.059 -0.095 0.000 1.193 309 L HN 0.100 nan 8.230 nan 0.000 0.426 310 M N 4.212 124.030 119.600 0.363 0.000 2.126 310 M HA 0.492 4.972 4.480 -0.000 0.000 0.217 310 M C -0.356 176.131 176.300 0.311 0.000 0.873 310 M CA -0.467 55.031 55.300 0.330 0.000 0.707 310 M CB 0.861 33.631 32.600 0.283 0.000 1.515 310 M HN 0.671 nan 8.290 nan 0.000 0.369 311 A N 1.379 124.315 122.820 0.194 0.000 2.435 311 A HA -0.025 4.295 4.320 -0.000 0.000 0.686 311 A C -0.663 177.033 177.584 0.186 0.000 0.138 311 A CA 0.084 52.194 52.037 0.123 0.000 0.026 311 A CB -0.797 18.301 19.000 0.164 0.000 3.973 311 A HN 0.718 nan 8.150 nan 0.000 0.548 312 Q N 1.244 121.129 119.800 0.141 0.000 2.389 312 Q HA 0.688 5.028 4.340 -0.000 0.000 0.277 312 Q C -0.586 175.482 176.000 0.114 0.000 1.082 312 Q CA -0.404 55.506 55.803 0.178 0.000 0.810 312 Q CB 1.513 30.404 28.738 0.256 0.000 1.374 312 Q HN 1.517 nan 8.270 nan 0.000 0.422 313 H N 1.777 120.894 119.070 0.077 0.000 2.679 313 H HA 0.833 5.389 4.556 -0.000 0.000 0.367 313 H C -1.120 174.223 175.328 0.024 0.000 1.162 313 H CA -1.009 55.043 56.048 0.008 0.000 1.181 313 H CB 1.890 31.608 29.762 -0.074 0.000 1.693 313 H HN 0.659 nan 8.280 nan 0.000 0.538 314 M N 1.592 121.203 119.600 0.019 0.000 2.426 314 M HA 0.431 4.911 4.480 -0.000 0.000 0.289 314 M C -1.908 174.289 176.300 -0.171 0.000 1.168 314 M CA -0.144 55.060 55.300 -0.161 0.000 0.933 314 M CB 2.501 34.833 32.600 -0.447 0.000 1.750 314 M HN 0.846 nan 8.290 nan 0.000 0.494 315 T N 4.555 119.132 114.554 0.039 0.000 2.824 315 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 315 T C -0.875 173.966 174.700 0.234 0.000 0.993 315 T CA -0.514 61.678 62.100 0.153 0.000 0.967 315 T CB 1.203 70.239 68.868 0.280 0.000 0.960 315 T HN 0.449 nan 8.240 nan 0.000 0.441 316 I N 3.760 124.513 120.570 0.306 0.000 2.297 316 I HA 0.283 4.452 4.170 -0.000 0.000 0.291 316 I C 0.254 176.692 176.117 0.534 0.000 1.033 316 I CA -0.931 60.591 61.300 0.370 0.000 1.253 316 I CB 0.175 38.359 38.000 0.307 0.000 1.396 316 I HN 0.648 nan 8.210 nan 0.000 0.476 317 F N 10.262 130.547 119.950 0.559 0.000 2.629 317 F HA 0.089 4.616 4.527 -0.000 0.000 0.377 317 F C -1.164 174.882 175.800 0.409 0.000 1.101 317 F CA -0.496 57.711 58.000 0.346 0.000 1.301 317 F CB 0.700 39.755 39.000 0.091 0.000 1.062 317 F HN 0.395 nan 8.300 nan 0.000 0.583 318 P HA 0.006 nan 4.420 nan 0.000 0.224 318 P C 0.279 177.480 177.300 -0.165 0.000 1.159 318 P CA 1.158 63.673 63.100 -0.975 0.000 0.824 318 P CB 0.294 31.224 31.700 -1.283 0.000 0.833 319 T N -4.592 110.010 114.554 0.079 0.000 3.399 319 T HA 0.205 4.555 4.350 -0.000 0.000 0.305 319 T C -0.063 174.771 174.700 0.223 0.000 0.983 319 T CA -0.402 61.889 62.100 0.318 0.000 0.967 319 T CB -1.461 67.562 68.868 0.259 0.000 1.186 319 T HN 0.017 nan 8.240 nan 0.000 0.504 320 C N 2.515 121.966 119.300 0.252 0.000 2.255 320 C HA 0.820 5.280 4.460 -0.000 0.000 0.326 320 C C -0.171 174.965 174.990 0.244 0.000 1.258 320 C CA 0.042 59.194 59.018 0.224 0.000 1.676 320 C CB -0.746 27.266 27.740 0.454 0.000 2.314 320 C HN 0.615 nan 8.230 nan 0.000 0.509 321 S N 4.603 120.344 115.700 0.069 0.000 2.548 321 S HA 0.947 5.417 4.470 -0.000 0.000 0.286 321 S C -1.012 173.657 174.600 0.115 0.000 1.098 321 S CA -0.401 57.820 58.200 0.036 0.000 0.930 321 S CB 1.438 64.642 63.200 0.007 0.000 1.070 321 S HN 0.862 nan 8.310 nan 0.000 0.480 322 F N -0.681 119.396 119.950 0.212 0.000 2.741 322 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 322 F C -2.030 173.911 175.800 0.236 0.000 1.149 322 F CA -1.390 56.698 58.000 0.146 0.000 0.930 322 F CB 0.971 39.998 39.000 0.045 0.000 1.312 322 F HN 0.314 nan 8.300 nan 0.000 0.450 323 L N 2.148 123.547 121.223 0.293 0.000 2.433 323 L HA 0.452 4.792 4.340 -0.000 0.000 0.256 323 L C -2.735 174.204 176.870 0.115 0.000 1.063 323 L CA -1.806 53.105 54.840 0.117 0.000 0.922 323 L CB 1.313 43.292 42.059 -0.133 0.000 1.238 323 L HN 0.257 nan 8.230 nan 0.000 0.466 324 P HA 0.079 nan 4.420 nan 0.000 0.262 324 P C 0.951 178.197 177.300 -0.089 0.000 1.182 324 P CA 0.938 64.179 63.100 0.234 0.000 0.761 324 P CB 1.102 33.064 31.700 0.437 0.000 0.795 325 G N 2.790 111.217 108.800 -0.622 0.000 2.659 325 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.212 325 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.212 325 G C 1.005 175.551 174.900 -0.590 0.000 1.226 325 G CA 0.233 44.408 45.100 -1.542 0.000 0.739 325 G HN 0.461 nan 8.290 nan 0.000 0.528 326 I N 0.803 121.196 120.570 -0.295 0.000 2.286 326 I HA 0.104 4.274 4.170 -0.000 0.000 0.245 326 I C 1.474 177.632 176.117 0.067 0.000 1.104 326 I CA 1.421 62.657 61.300 -0.107 0.000 1.397 326 I CB -0.168 37.704 38.000 -0.214 0.000 1.072 326 I HN 0.382 nan 8.210 nan 0.000 0.417 327 N N 0.083 118.774 118.700 -0.014 0.000 2.829 327 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 327 N C 0.241 175.736 175.510 -0.025 0.000 1.090 327 N CA 1.076 54.112 53.050 -0.023 0.000 0.781 327 N CB -1.871 36.526 38.487 -0.149 0.000 1.124 327 N HN 0.296 nan 8.380 nan 0.000 0.559 328 T N 0.232 114.781 114.554 -0.008 0.000 2.907 328 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 328 T C 0.194 174.861 174.700 -0.055 0.000 1.017 328 T CA -0.312 61.775 62.100 -0.021 0.000 1.118 328 T CB 0.540 69.448 68.868 0.066 0.000 0.948 328 T HN 0.288 nan 8.240 nan 0.000 0.531 329 I N 4.865 125.280 120.570 -0.258 0.000 2.769 329 I HA 0.744 4.914 4.170 -0.000 0.000 0.298 329 I C -1.260 174.583 176.117 -0.457 0.000 1.128 329 I CA -0.920 60.196 61.300 -0.307 0.000 1.031 329 I CB 1.509 39.227 38.000 -0.469 0.000 1.235 329 I HN 0.754 nan 8.210 nan 0.000 0.423 330 R N 5.510 125.783 120.500 -0.379 0.000 2.692 330 R HA 0.768 5.108 4.340 -0.000 0.000 0.269 330 R C -2.161 173.805 176.300 -0.557 0.000 1.030 330 R CA -0.801 55.023 56.100 -0.459 0.000 0.882 330 R CB 1.327 31.242 30.300 -0.641 0.000 1.250 330 R HN 0.613 nan 8.270 nan 0.000 0.465 331 A N 1.354 123.878 122.820 -0.493 0.000 2.317 331 A HA 0.690 5.010 4.320 -0.000 0.000 0.327 331 A C -1.338 175.762 177.584 -0.805 0.000 1.178 331 A CA -0.808 50.870 52.037 -0.598 0.000 0.817 331 A CB 0.408 19.114 19.000 -0.491 0.000 1.189 331 A HN 0.574 nan 8.150 nan 0.000 0.489 332 W N 1.819 122.911 121.300 -0.347 0.000 2.351 332 W HA 0.506 5.166 4.660 -0.000 0.000 0.311 332 W C -0.076 176.185 176.519 -0.430 0.000 1.168 332 W CA -0.177 56.978 57.345 -0.317 0.000 1.200 332 W CB 0.731 30.124 29.460 -0.112 0.000 1.221 332 W HN 0.540 nan 8.180 nan 0.000 0.519 333 H N 3.692 122.727 119.070 -0.059 0.000 2.481 333 H HA 0.302 4.857 4.556 -0.000 0.000 0.333 333 H C -2.131 173.069 175.328 -0.213 0.000 1.066 333 H CA -2.396 53.490 56.048 -0.270 0.000 1.209 333 H CB 1.310 30.785 29.762 -0.478 0.000 1.445 333 H HN 0.088 nan 8.280 nan 0.000 0.488 334 P HA 0.219 nan 4.420 nan 0.000 0.277 334 P C -0.000 177.272 177.300 -0.046 0.000 1.240 334 P CA -0.611 62.440 63.100 -0.082 0.000 0.798 334 P CB 1.466 33.017 31.700 -0.249 0.000 0.979 335 R N 1.525 122.019 120.500 -0.010 0.000 2.638 335 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 335 R C 0.467 176.662 176.300 -0.176 0.000 1.393 335 R CA -0.171 55.891 56.100 -0.063 0.000 1.531 335 R CB 0.286 30.555 30.300 -0.052 0.000 1.327 335 R HN 0.968 nan 8.270 nan 0.000 0.709 336 G N 2.119 110.632 108.800 -0.478 0.000 2.795 336 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.664 336 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.664 336 G C -1.848 172.570 174.900 -0.803 0.000 1.381 336 G CA -0.603 43.862 45.100 -1.058 0.000 0.853 336 G HN 0.104 nan 8.290 nan 0.000 0.545 337 P HA -0.025 nan 4.420 nan 0.000 0.223 337 P C 0.913 178.203 177.300 -0.017 0.000 1.151 337 P CA 1.203 64.231 63.100 -0.120 0.000 0.787 337 P CB 0.065 31.755 31.700 -0.015 0.000 0.788 338 N N -0.292 118.377 118.700 -0.052 0.000 2.230 338 N HA 0.088 4.827 4.740 -0.000 0.000 0.202 338 N C 0.201 175.725 175.510 0.023 0.000 1.119 338 N CA 0.261 53.318 53.050 0.012 0.000 0.851 338 N CB 1.158 39.651 38.487 0.009 0.000 0.990 338 N HN 0.365 nan 8.380 nan 0.000 0.497 339 E N 0.722 120.929 120.200 0.011 0.000 2.375 339 E HA 0.415 4.765 4.350 -0.000 0.000 0.280 339 E C -1.415 175.216 176.600 0.052 0.000 0.972 339 E CA -0.624 55.797 56.400 0.035 0.000 0.782 339 E CB 2.142 31.852 29.700 0.015 0.000 1.229 339 E HN 0.084 nan 8.360 nan 0.000 0.439 340 I N -1.359 119.255 120.570 0.073 0.000 3.174 340 I HA 0.617 4.787 4.170 -0.000 0.000 0.313 340 I C -0.951 175.212 176.117 0.077 0.000 1.155 340 I CA -0.909 60.441 61.300 0.083 0.000 0.977 340 I CB 2.309 40.380 38.000 0.117 0.000 1.248 340 I HN 0.379 nan 8.210 nan 0.000 0.453 341 E N 1.949 122.202 120.200 0.088 0.000 2.195 341 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 341 E C -1.349 175.306 176.600 0.092 0.000 0.923 341 E CA -1.019 55.459 56.400 0.130 0.000 0.790 341 E CB 3.005 32.882 29.700 0.295 0.000 1.155 341 E HN 0.421 nan 8.360 nan 0.000 0.402 342 V N 2.425 122.286 119.914 -0.089 0.000 2.398 342 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 342 V C -1.087 175.055 176.094 0.080 0.000 1.026 342 V CA -0.787 61.359 62.300 -0.256 0.000 0.868 342 V CB 0.565 31.806 31.823 -0.969 0.000 0.982 342 V HN 0.623 nan 8.190 nan 0.000 0.443 343 W N 3.576 124.739 121.300 -0.229 0.000 2.338 343 W HA 0.786 5.445 4.660 -0.000 0.000 0.315 343 W C 0.081 176.606 176.519 0.010 0.000 1.005 343 W CA -0.848 56.497 57.345 -0.000 0.000 1.380 343 W CB 1.562 31.069 29.460 0.077 0.000 1.235 343 W HN 0.670 nan 8.180 nan 0.000 0.409 344 A N 4.649 127.658 122.820 0.316 0.000 2.374 344 A HA 0.977 5.296 4.320 -0.000 0.000 0.317 344 A C -1.251 176.534 177.584 0.335 0.000 1.094 344 A CA -0.503 51.669 52.037 0.225 0.000 0.765 344 A CB 1.223 20.397 19.000 0.291 0.000 1.268 344 A HN 0.568 nan 8.150 nan 0.000 0.438 345 F N -1.126 118.879 119.950 0.092 0.000 2.754 345 F HA 0.848 5.375 4.527 -0.000 0.000 0.320 345 F C -0.439 175.392 175.800 0.052 0.000 1.156 345 F CA -0.825 57.214 58.000 0.065 0.000 0.950 345 F CB 1.304 40.326 39.000 0.036 0.000 1.388 345 F HN 0.359 nan 8.300 nan 0.000 0.485 346 T N 1.894 116.567 114.554 0.198 0.000 2.829 346 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 346 T C -0.829 173.918 174.700 0.079 0.000 0.999 346 T CA -0.625 61.508 62.100 0.055 0.000 0.983 346 T CB 1.567 70.486 68.868 0.085 0.000 0.968 346 T HN 0.840 nan 8.240 nan 0.000 0.446 347 V N 1.600 121.485 119.914 -0.048 0.000 2.547 347 V HA 0.972 5.092 4.120 -0.000 0.000 0.299 347 V C -0.106 175.859 176.094 -0.215 0.000 1.040 347 V CA -0.925 61.323 62.300 -0.086 0.000 0.913 347 V CB 1.163 32.957 31.823 -0.048 0.000 0.992 347 V HN 0.767 nan 8.190 nan 0.000 0.449 348 V N -0.127 119.660 119.914 -0.212 0.000 3.040 348 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 348 V C -0.507 175.509 176.094 -0.131 0.000 1.115 348 V CA -0.754 61.377 62.300 -0.281 0.000 0.998 348 V CB 1.861 33.539 31.823 -0.241 0.000 1.042 348 V HN 0.864 nan 8.190 nan 0.000 0.433 349 D N 2.095 122.454 120.400 -0.068 0.000 2.458 349 D HA 0.274 4.913 4.640 -0.000 0.000 0.243 349 D C 1.194 177.497 176.300 0.005 0.000 1.146 349 D CA 0.830 54.845 54.000 0.025 0.000 0.877 349 D CB 1.875 42.761 40.800 0.144 0.000 1.176 349 D HN 0.927 nan 8.370 nan 0.000 0.461 350 A N 3.141 125.964 122.820 0.006 0.000 1.972 350 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 350 A C 1.358 178.948 177.584 0.010 0.000 1.169 350 A CA 1.343 53.378 52.037 -0.003 0.000 0.635 350 A CB -0.080 18.921 19.000 0.002 0.000 0.810 350 A HN 0.590 nan 8.150 nan 0.000 0.446 351 D N -0.375 120.044 120.400 0.032 0.000 2.340 351 D HA 0.394 5.034 4.640 -0.000 0.000 0.217 351 D C 0.561 176.904 176.300 0.072 0.000 1.081 351 D CA 0.343 54.368 54.000 0.042 0.000 0.842 351 D CB -0.609 40.216 40.800 0.041 0.000 0.934 351 D HN 0.349 nan 8.370 nan 0.000 0.511 352 A N 1.270 124.134 122.820 0.074 0.000 2.498 352 A HA 0.405 4.724 4.320 -0.000 0.000 0.239 352 A C -2.122 175.477 177.584 0.026 0.000 1.068 352 A CA -0.905 51.172 52.037 0.068 0.000 0.766 352 A CB -0.259 18.708 19.000 -0.054 0.000 1.003 352 A HN 0.069 nan 8.150 nan 0.000 0.497 353 P HA 0.003 nan 4.420 nan 0.000 0.267 353 P C 0.661 177.957 177.300 -0.007 0.000 1.201 353 P CA -0.064 63.047 63.100 0.018 0.000 0.775 353 P CB 0.472 32.191 31.700 0.031 0.000 0.854 354 E N 1.801 122.000 120.200 -0.001 0.000 2.153 354 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 354 E C 1.634 178.230 176.600 -0.008 0.000 0.988 354 E CA 1.328 57.725 56.400 -0.005 0.000 0.811 354 E CB -0.213 29.486 29.700 -0.002 0.000 0.746 354 E HN 0.697 nan 8.360 nan 0.000 0.466 355 E N 0.288 120.484 120.200 -0.008 0.000 2.150 355 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 355 E C 2.035 178.619 176.600 -0.026 0.000 0.985 355 E CA 1.057 57.451 56.400 -0.011 0.000 0.814 355 E CB -0.089 29.608 29.700 -0.005 0.000 0.752 355 E HN 0.042 nan 8.360 nan 0.000 0.466 356 M N 1.125 120.697 119.600 -0.047 0.000 2.200 356 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 356 M C 1.728 178.034 176.300 0.010 0.000 1.066 356 M CA 1.650 56.896 55.300 -0.090 0.000 1.127 356 M CB 0.074 32.514 32.600 -0.267 0.000 1.379 356 M HN -0.039 nan 8.290 nan 0.000 0.420 357 K N -0.498 119.905 120.400 0.004 0.000 2.057 357 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 357 K C 1.988 178.624 176.600 0.060 0.000 1.049 357 K CA 1.680 57.989 56.287 0.037 0.000 0.931 357 K CB -0.320 32.177 32.500 -0.005 0.000 0.714 357 K HN 0.336 nan 8.250 nan 0.000 0.440 358 E N 1.695 121.909 120.200 0.024 0.000 2.077 358 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 358 E C 1.861 178.471 176.600 0.016 0.000 0.989 358 E CA 1.620 58.030 56.400 0.017 0.000 0.800 358 E CB -0.042 29.659 29.700 0.002 0.000 0.746 358 E HN 0.215 nan 8.360 nan 0.000 0.452 359 E N -0.907 119.289 120.200 -0.007 0.000 2.110 359 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 359 E C 1.794 178.350 176.600 -0.074 0.000 0.988 359 E CA 1.308 57.673 56.400 -0.058 0.000 0.804 359 E CB -0.513 29.124 29.700 -0.106 0.000 0.745 359 E HN 0.496 nan 8.360 nan 0.000 0.458 360 Y N 0.189 120.454 120.300 -0.058 0.000 2.181 360 Y HA -0.146 4.403 4.550 -0.000 0.000 0.288 360 Y C 2.596 178.482 175.900 -0.022 0.000 1.146 360 Y CA 1.821 59.893 58.100 -0.047 0.000 1.164 360 Y CB -0.058 38.366 38.460 -0.060 0.000 0.982 360 Y HN -0.002 nan 8.280 nan 0.000 0.515 361 R N 0.211 120.795 120.500 0.140 0.000 2.070 361 R HA -0.226 4.114 4.340 -0.000 0.000 0.233 361 R C 2.168 178.501 176.300 0.056 0.000 1.137 361 R CA 2.066 58.217 56.100 0.085 0.000 0.945 361 R CB -0.256 30.075 30.300 0.053 0.000 0.845 361 R HN 0.416 nan 8.270 nan 0.000 0.430 362 Q N -0.631 119.186 119.800 0.029 0.000 2.079 362 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 362 Q C 2.207 178.212 176.000 0.007 0.000 0.974 362 Q CA 1.086 56.895 55.803 0.010 0.000 0.840 362 Q CB 0.139 28.874 28.738 -0.005 0.000 0.898 362 Q HN 0.382 nan 8.270 nan 0.000 0.430 363 Q N -0.451 119.345 119.800 -0.007 0.000 2.123 363 Q HA -0.096 4.243 4.340 -0.000 0.000 0.199 363 Q C 2.248 178.266 176.000 0.030 0.000 0.966 363 Q CA 1.828 57.621 55.803 -0.017 0.000 0.845 363 Q CB -0.391 28.295 28.738 -0.087 0.000 0.907 363 Q HN 0.549 nan 8.270 nan 0.000 0.439 364 T N 0.217 114.813 114.554 0.070 0.000 2.708 364 T HA -0.154 4.195 4.350 -0.000 0.000 0.266 364 T C 2.016 176.786 174.700 0.115 0.000 1.037 364 T CA 1.472 63.650 62.100 0.130 0.000 1.146 364 T CB -0.633 68.326 68.868 0.151 0.000 0.865 364 T HN 0.290 nan 8.240 nan 0.000 0.435 365 L N 0.282 121.548 121.223 0.071 0.000 2.141 365 L HA 0.269 4.608 4.340 -0.000 0.000 0.209 365 L C 2.566 179.441 176.870 0.009 0.000 1.094 365 L CA 1.427 56.289 54.840 0.037 0.000 0.763 365 L CB -0.924 41.147 42.059 0.020 0.000 0.908 365 L HN 0.065 nan 8.230 nan 0.000 0.437 366 R N -0.039 120.469 120.500 0.014 0.000 2.189 366 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 366 R C 1.656 177.958 176.300 0.004 0.000 1.092 366 R CA 1.691 57.792 56.100 0.002 0.000 0.989 366 R CB -0.123 30.181 30.300 0.007 0.000 0.876 366 R HN 0.791 nan 8.270 nan 0.000 0.457 367 T N -3.810 110.752 114.554 0.014 0.000 3.221 367 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 367 T C 0.526 175.079 174.700 -0.245 0.000 0.988 367 T CA -0.281 61.787 62.100 -0.053 0.000 1.163 367 T CB 0.032 68.858 68.868 -0.070 0.000 1.098 367 T HN -0.006 nan 8.240 nan 0.000 0.422 368 F N 3.615 123.607 119.950 0.070 0.000 2.366 368 F HA 0.695 5.222 4.527 -0.000 0.000 0.328 368 F C 0.425 176.308 175.800 0.138 0.000 1.180 368 F CA -0.581 57.505 58.000 0.144 0.000 1.232 368 F CB 0.737 39.829 39.000 0.155 0.000 1.513 368 F HN 0.446 nan 8.300 nan 0.000 0.540 369 S N -0.604 115.146 115.700 0.084 0.000 2.615 369 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 369 S C 0.636 174.917 174.600 -0.531 0.000 1.161 369 S CA -0.390 57.695 58.200 -0.192 0.000 0.817 369 S CB 1.182 64.300 63.200 -0.137 0.000 1.131 369 S HN 0.257 nan 8.310 nan 0.000 0.467 370 A N 0.911 123.019 122.820 -1.187 0.000 1.927 370 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 370 A C 1.863 179.156 177.584 -0.485 0.000 1.185 370 A CA 2.140 53.453 52.037 -1.206 0.000 0.639 370 A CB -1.544 16.676 19.000 -1.300 0.000 0.820 370 A HN 1.625 nan 8.150 nan 0.000 0.451 371 G N -1.070 107.526 108.800 -0.341 0.000 3.189 371 G HA2 0.421 4.380 3.960 -0.000 0.000 0.225 371 G HA3 0.421 4.380 3.960 -0.000 0.000 0.225 371 G C 0.679 175.492 174.900 -0.144 0.000 1.159 371 G CA 0.507 45.490 45.100 -0.194 0.000 0.763 371 G HN 0.761 nan 8.290 nan 0.000 0.549 372 G N 0.027 108.737 108.800 -0.150 0.000 2.544 372 G HA2 0.326 4.286 3.960 -0.000 0.000 0.242 372 G HA3 0.326 4.286 3.960 -0.000 0.000 0.242 372 G C 1.293 176.135 174.900 -0.098 0.000 1.247 372 G CA 0.283 45.322 45.100 -0.101 0.000 0.840 372 G HN 0.561 nan 8.290 nan 0.000 0.578 373 V N -0.487 119.388 119.914 -0.066 0.000 2.970 373 V HA 0.038 4.158 4.120 -0.000 0.000 0.260 373 V C 1.817 177.773 176.094 -0.230 0.000 1.100 373 V CA 1.217 63.451 62.300 -0.110 0.000 1.122 373 V CB -0.933 30.838 31.823 -0.086 0.000 0.721 373 V HN 0.499 nan 8.190 nan 0.000 0.483 374 F N 1.168 120.898 119.950 -0.366 0.000 2.208 374 F HA 0.232 4.759 4.527 -0.000 0.000 0.282 374 F C 2.530 178.191 175.800 -0.233 0.000 1.071 374 F CA 1.615 59.315 58.000 -0.501 0.000 1.228 374 F CB -0.549 37.684 39.000 -1.280 0.000 1.088 374 F HN 0.100 nan 8.300 nan 0.000 0.512 375 E N -0.025 120.102 120.200 -0.122 0.000 2.347 375 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 375 E C 1.995 178.622 176.600 0.046 0.000 1.008 375 E CA 0.530 56.976 56.400 0.076 0.000 0.852 375 E CB -0.033 29.797 29.700 0.217 0.000 0.783 375 E HN 0.417 nan 8.360 nan 0.000 0.505 376 Q N 0.246 120.025 119.800 -0.034 0.000 2.096 376 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 376 Q C 1.395 177.358 176.000 -0.061 0.000 0.993 376 Q CA 1.894 57.664 55.803 -0.055 0.000 0.862 376 Q CB 0.033 28.720 28.738 -0.084 0.000 0.915 376 Q HN 0.361 nan 8.270 nan 0.000 0.416 377 D N -0.104 120.253 120.400 -0.071 0.000 2.162 377 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 377 D C 1.353 177.522 176.300 -0.219 0.000 0.967 377 D CA 0.719 54.640 54.000 -0.132 0.000 0.840 377 D CB -0.212 40.494 40.800 -0.156 0.000 0.972 377 D HN 0.235 nan 8.370 nan 0.000 0.482 378 D N 0.771 121.045 120.400 -0.211 0.000 2.123 378 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 378 D C 2.111 177.886 176.300 -0.876 0.000 0.992 378 D CA 1.330 54.974 54.000 -0.594 0.000 0.833 378 D CB -0.269 40.214 40.800 -0.528 0.000 0.954 378 D HN 0.253 nan 8.370 nan 0.000 0.455 379 G N 0.884 109.438 108.800 -0.409 0.000 2.432 379 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 379 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 379 G C 1.579 176.433 174.900 -0.076 0.000 1.135 379 G CA 0.898 45.918 45.100 -0.132 0.000 0.767 379 G HN 0.251 nan 8.290 nan 0.000 0.550 380 E N 1.082 121.210 120.200 -0.120 0.000 2.072 380 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 380 E C 2.159 178.691 176.600 -0.115 0.000 0.985 380 E CA 1.519 57.866 56.400 -0.088 0.000 0.801 380 E CB -0.493 29.151 29.700 -0.093 0.000 0.750 380 E HN 0.608 nan 8.360 nan 0.000 0.452 381 N N -0.712 117.866 118.700 -0.204 0.000 2.058 381 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 381 N C 1.402 176.850 175.510 -0.103 0.000 1.037 381 N CA 1.229 54.165 53.050 -0.191 0.000 0.848 381 N CB -0.285 38.046 38.487 -0.260 0.000 1.021 381 N HN 0.251 nan 8.380 nan 0.000 0.422 382 W N 1.245 122.419 121.300 -0.211 0.000 2.338 382 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 382 W C 2.135 178.506 176.519 -0.248 0.000 1.212 382 W CA 0.300 57.458 57.345 -0.311 0.000 1.264 382 W CB -1.246 28.101 29.460 -0.190 0.000 1.142 382 W HN -0.078 nan 8.180 nan 0.000 0.512 383 V N 0.448 120.421 119.914 0.099 0.000 2.427 383 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 383 V C 2.375 178.464 176.094 -0.008 0.000 1.051 383 V CA 1.869 64.202 62.300 0.054 0.000 1.048 383 V CB -0.559 31.303 31.823 0.065 0.000 0.666 383 V HN 0.051 nan 8.190 nan 0.000 0.456 384 E N -0.147 120.027 120.200 -0.042 0.000 2.107 384 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 384 E C 2.195 178.741 176.600 -0.091 0.000 0.982 384 E CA 1.048 57.412 56.400 -0.060 0.000 0.809 384 E CB -0.175 29.484 29.700 -0.069 0.000 0.756 384 E HN 0.567 nan 8.360 nan 0.000 0.459 385 I N 1.069 121.535 120.570 -0.172 0.000 2.118 385 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 385 I C 2.711 178.745 176.117 -0.138 0.000 1.070 385 I CA 1.393 62.542 61.300 -0.252 0.000 1.327 385 I CB -0.245 37.384 38.000 -0.618 0.000 1.034 385 I HN 0.077 nan 8.210 nan 0.000 0.405 386 Q N 0.308 120.038 119.800 -0.118 0.000 2.124 386 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 386 Q C 2.227 178.245 176.000 0.031 0.000 0.977 386 Q CA 1.579 57.387 55.803 0.008 0.000 0.850 386 Q CB -0.104 28.656 28.738 0.038 0.000 0.901 386 Q HN 0.348 nan 8.270 nan 0.000 0.429 387 Q N -0.771 119.035 119.800 0.011 0.000 2.119 387 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 387 Q C 2.095 178.110 176.000 0.024 0.000 0.972 387 Q CA 1.217 57.032 55.803 0.020 0.000 0.847 387 Q CB -0.170 28.574 28.738 0.011 0.000 0.903 387 Q HN 0.315 nan 8.270 nan 0.000 0.433 388 V N 1.098 121.022 119.914 0.016 0.000 2.490 388 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 388 V C 2.247 178.372 176.094 0.052 0.000 1.061 388 V CA 1.130 63.446 62.300 0.027 0.000 1.064 388 V CB -0.468 31.365 31.823 0.016 0.000 0.670 388 V HN 0.303 nan 8.190 nan 0.000 0.461 389 L N -0.553 120.711 121.223 0.069 0.000 2.551 389 L HA -0.041 4.299 4.340 -0.000 0.000 0.228 389 L C 2.612 179.524 176.870 0.071 0.000 1.153 389 L CA 0.448 55.340 54.840 0.087 0.000 0.851 389 L CB -0.525 41.615 42.059 0.134 0.000 0.959 389 L HN 0.259 nan 8.230 nan 0.000 0.451 390 R N 0.660 121.197 120.500 0.061 0.000 2.127 390 R HA -0.055 4.284 4.340 -0.000 0.000 0.238 390 R C 1.160 177.500 176.300 0.066 0.000 1.134 390 R CA 0.755 56.891 56.100 0.059 0.000 0.975 390 R CB -0.866 29.463 30.300 0.048 0.000 0.865 390 R HN 0.311 nan 8.270 nan 0.000 0.447 391 G N -0.185 108.653 108.800 0.062 0.000 2.441 391 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.243 391 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.243 391 G C 0.736 175.686 174.900 0.084 0.000 1.281 391 G CA -0.296 44.848 45.100 0.073 0.000 0.854 391 G HN 0.301 nan 8.290 nan 0.000 0.560 392 H N 1.813 120.896 119.070 0.021 0.000 2.299 392 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 392 H C 1.844 177.179 175.328 0.012 0.000 1.078 392 H CA 1.569 57.628 56.048 0.017 0.000 1.323 392 H CB 0.327 30.098 29.762 0.014 0.000 1.381 392 H HN 0.400 nan 8.280 nan 0.000 0.498 393 K N 0.615 121.019 120.400 0.006 0.000 2.148 393 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 393 K C 2.245 178.804 176.600 -0.067 0.000 1.050 393 K CA 0.806 57.062 56.287 -0.052 0.000 0.942 393 K CB -0.415 32.110 32.500 0.043 0.000 0.724 393 K HN 0.335 nan 8.250 nan 0.000 0.446 394 A N 1.346 124.153 122.820 -0.022 0.000 2.019 394 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 394 A C 1.957 179.511 177.584 -0.050 0.000 1.164 394 A CA 1.220 53.259 52.037 0.004 0.000 0.644 394 A CB -0.254 18.772 19.000 0.043 0.000 0.805 394 A HN 0.234 nan 8.150 nan 0.000 0.449 395 R N -0.297 120.139 120.500 -0.106 0.000 2.334 395 R HA 0.052 4.391 4.340 -0.000 0.000 0.216 395 R C 1.538 177.714 176.300 -0.206 0.000 0.905 395 R CA 0.717 56.725 56.100 -0.153 0.000 1.064 395 R CB 0.113 30.351 30.300 -0.103 0.000 1.046 395 R HN 0.629 nan 8.270 nan 0.000 0.508 396 S N -0.470 115.100 115.700 -0.217 0.000 2.540 396 S HA 0.230 4.700 4.470 -0.000 0.000 0.218 396 S C 0.560 175.078 174.600 -0.137 0.000 0.977 396 S CA -0.482 57.592 58.200 -0.211 0.000 0.918 396 S CB 0.466 63.508 63.200 -0.264 0.000 0.806 396 S HN 0.044 nan 8.310 nan 0.000 0.496 397 R N 1.393 121.810 120.500 -0.139 0.000 2.725 397 R HA 0.526 4.866 4.340 -0.000 0.000 0.277 397 R C -3.196 173.007 176.300 -0.161 0.000 0.987 397 R CA -2.099 53.938 56.100 -0.106 0.000 0.901 397 R CB 1.399 31.669 30.300 -0.051 0.000 1.207 397 R HN 0.166 nan 8.270 nan 0.000 0.463 398 P HA 0.135 nan 4.420 nan 0.000 0.274 398 P C -0.623 176.655 177.300 -0.037 0.000 1.231 398 P CA -0.024 62.983 63.100 -0.155 0.000 0.790 398 P CB 0.507 32.153 31.700 -0.091 0.000 0.951 399 F N 0.634 120.557 119.950 -0.044 0.000 2.382 399 F HA 0.157 4.683 4.527 -0.000 0.000 0.331 399 F C 1.665 177.440 175.800 -0.042 0.000 1.121 399 F CA -0.788 57.195 58.000 -0.029 0.000 1.183 399 F CB 0.606 39.600 39.000 -0.010 0.000 1.207 399 F HN 0.273 nan 8.300 nan 0.000 0.555 400 N N 1.992 120.800 118.700 0.180 0.000 2.406 400 N HA 0.260 5.000 4.740 -0.000 0.000 0.251 400 N C -0.663 174.881 175.510 0.057 0.000 1.069 400 N CA 0.050 53.148 53.050 0.080 0.000 0.947 400 N CB 1.387 39.909 38.487 0.058 0.000 1.111 400 N HN 0.725 nan 8.380 nan 0.000 0.497 401 A N 3.579 126.418 122.820 0.031 0.000 2.855 401 A HA 0.123 4.443 4.320 -0.000 0.000 0.301 401 A C 0.946 178.535 177.584 0.007 0.000 1.076 401 A CA -0.527 51.522 52.037 0.020 0.000 1.004 401 A CB -0.248 18.752 19.000 0.001 0.000 1.152 401 A HN 0.826 nan 8.150 nan 0.000 0.531 402 E N -0.382 119.820 120.200 0.003 0.000 2.474 402 E HA 0.151 4.500 4.350 -0.000 0.000 0.195 402 E C 0.722 177.313 176.600 -0.015 0.000 1.039 402 E CA -0.418 55.980 56.400 -0.004 0.000 0.881 402 E CB -0.098 29.601 29.700 -0.002 0.000 0.970 402 E HN 0.589 nan 8.360 nan 0.000 0.486 403 M N 1.701 121.282 119.600 -0.030 0.000 2.338 403 M HA 0.013 4.492 4.480 -0.000 0.000 0.360 403 M C 0.755 177.035 176.300 -0.034 0.000 1.547 403 M CA 1.921 57.184 55.300 -0.062 0.000 1.001 403 M CB 0.034 32.553 32.600 -0.134 0.000 2.008 403 M HN 0.468 nan 8.290 nan 0.000 0.464 404 G N 4.331 113.121 108.800 -0.017 0.000 2.155 404 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.257 404 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.257 404 G C 0.097 174.999 174.900 0.004 0.000 0.983 404 G CA 0.053 45.157 45.100 0.008 0.000 0.676 404 G HN 0.697 nan 8.290 nan 0.000 0.528 405 L N 0.053 121.274 121.223 -0.003 0.000 2.578 405 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 405 L C 1.919 178.790 176.870 0.000 0.000 1.227 405 L CA 1.685 56.524 54.840 -0.003 0.000 0.900 405 L CB 0.277 42.334 42.059 -0.004 0.000 1.144 405 L HN 1.176 nan 8.230 nan 0.000 0.496 406 G N 2.841 111.641 108.800 0.000 0.000 2.189 406 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 406 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 406 G C 0.491 175.394 174.900 0.005 0.000 0.975 406 G CA 0.282 45.383 45.100 0.002 0.000 0.644 406 G HN 0.688 nan 8.290 nan 0.000 0.537 407 Q N 1.443 121.248 119.800 0.008 0.000 3.091 407 Q HA 0.416 4.756 4.340 -0.000 0.000 0.301 407 Q C 0.396 176.408 176.000 0.019 0.000 1.337 407 Q CA 0.517 56.328 55.803 0.013 0.000 1.083 407 Q CB 0.401 29.148 28.738 0.016 0.000 1.477 407 Q HN 0.617 nan 8.270 nan 0.000 0.537 408 T N -3.030 111.534 114.554 0.016 0.000 2.916 408 T HA 0.530 4.879 4.350 -0.000 0.000 0.292 408 T C -1.000 173.715 174.700 0.025 0.000 1.064 408 T CA -0.893 61.218 62.100 0.018 0.000 1.011 408 T CB 2.392 71.266 68.868 0.009 0.000 1.152 408 T HN 0.061 nan 8.240 nan 0.000 0.510 409 D N 0.377 120.797 120.400 0.034 0.000 2.479 409 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 409 D C 0.410 176.744 176.300 0.056 0.000 1.336 409 D CA -0.547 53.479 54.000 0.044 0.000 0.967 409 D CB 1.388 42.219 40.800 0.053 0.000 1.275 409 D HN 0.568 nan 8.370 nan 0.000 0.577 410 S N 2.079 117.809 115.700 0.049 0.000 2.622 410 S HA 0.186 4.656 4.470 -0.000 0.000 0.236 410 S C 0.350 174.985 174.600 0.058 0.000 0.956 410 S CA -0.547 57.688 58.200 0.059 0.000 0.971 410 S CB 0.114 63.343 63.200 0.047 0.000 0.782 410 S HN 0.310 nan 8.310 nan 0.000 0.468 411 D N 1.756 122.190 120.400 0.057 0.000 2.997 411 D HA 0.186 4.826 4.640 -0.000 0.000 0.362 411 D C -0.847 175.488 176.300 0.057 0.000 1.298 411 D CA -0.290 53.739 54.000 0.049 0.000 0.756 411 D CB -0.039 40.783 40.800 0.037 0.000 1.216 411 D HN 0.253 nan 8.370 nan 0.000 0.496 412 N N 1.368 120.116 118.700 0.079 0.000 2.444 412 N HA 0.136 4.875 4.740 -0.000 0.000 0.271 412 N C -1.465 174.090 175.510 0.076 0.000 1.069 412 N CA -1.331 51.782 53.050 0.105 0.000 0.965 412 N CB 1.878 40.469 38.487 0.174 0.000 1.092 412 N HN 0.061 nan 8.380 nan 0.000 0.476 413 P HA -0.030 nan 4.420 nan 0.000 0.219 413 P C 0.069 177.355 177.300 -0.023 0.000 1.150 413 P CA 1.134 64.247 63.100 0.021 0.000 0.814 413 P CB 0.535 32.251 31.700 0.026 0.000 0.787 414 D N -2.203 118.179 120.400 -0.030 0.000 2.355 414 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 414 D C 0.078 176.081 176.300 -0.494 0.000 1.010 414 D CA 0.633 54.495 54.000 -0.230 0.000 0.875 414 D CB 0.021 40.654 40.800 -0.277 0.000 0.966 414 D HN 0.282 nan 8.370 nan 0.000 0.512 415 Y N 0.970 121.243 120.300 -0.044 0.000 2.329 415 Y HA 0.306 4.856 4.550 -0.000 0.000 0.328 415 Y C -2.197 173.589 175.900 -0.189 0.000 0.992 415 Y CA -2.288 55.704 58.100 -0.179 0.000 1.151 415 Y CB 2.335 40.890 38.460 0.159 0.000 1.150 415 Y HN -0.207 nan 8.280 nan 0.000 0.450 416 P HA 0.454 nan 4.420 nan 0.000 0.276 416 P C 0.419 177.830 177.300 0.184 0.000 1.244 416 P CA 0.404 63.437 63.100 -0.112 0.000 0.801 416 P CB 1.697 33.228 31.700 -0.281 0.000 1.006 417 G N 0.794 109.731 108.800 0.228 0.000 2.500 417 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.209 417 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.209 417 G C -1.006 174.023 174.900 0.214 0.000 1.283 417 G CA -0.631 44.678 45.100 0.348 0.000 0.960 417 G HN 0.604 nan 8.290 nan 0.000 0.528 418 T N 1.739 116.375 114.554 0.137 0.000 2.733 418 T HA 0.565 4.914 4.350 -0.000 0.000 0.294 418 T C 0.310 175.040 174.700 0.049 0.000 0.956 418 T CA -0.204 61.929 62.100 0.055 0.000 0.987 418 T CB 0.625 69.485 68.868 -0.014 0.000 0.920 418 T HN 0.527 nan 8.240 nan 0.000 0.470 419 I N 3.187 123.797 120.570 0.066 0.000 2.377 419 I HA 0.471 4.640 4.170 -0.000 0.000 0.293 419 I C 0.508 176.632 176.117 0.012 0.000 0.987 419 I CA -0.468 60.862 61.300 0.050 0.000 1.185 419 I CB 1.427 39.484 38.000 0.095 0.000 1.341 419 I HN 0.547 nan 8.210 nan 0.000 0.455 420 S N 4.571 120.256 115.700 -0.026 0.000 2.709 420 S HA 0.478 4.947 4.470 -0.000 0.000 0.302 420 S C -0.632 173.971 174.600 0.005 0.000 1.127 420 S CA -0.591 57.608 58.200 -0.000 0.000 0.905 420 S CB 1.849 65.041 63.200 -0.013 0.000 1.151 420 S HN 0.508 nan 8.310 nan 0.000 0.510 421 Y N 0.723 120.971 120.300 -0.086 0.000 2.550 421 Y HA 0.053 4.603 4.550 -0.000 0.000 0.343 421 Y C 1.588 177.389 175.900 -0.165 0.000 1.245 421 Y CA 0.240 58.274 58.100 -0.110 0.000 1.462 421 Y CB 0.472 38.903 38.460 -0.049 0.000 1.340 421 Y HN 0.375 nan 8.280 nan 0.000 0.604 422 V N 6.308 125.717 119.914 -0.843 0.000 2.469 422 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 422 V C 0.061 175.765 176.094 -0.651 0.000 1.064 422 V CA 1.556 63.365 62.300 -0.819 0.000 1.066 422 V CB -0.691 30.538 31.823 -0.990 0.000 0.667 422 V HN 0.684 nan 8.190 nan 0.000 0.461 423 Y N 0.810 120.744 120.300 -0.611 0.000 2.595 423 Y HA 0.541 5.090 4.550 -0.000 0.000 0.347 423 Y C 0.423 176.246 175.900 -0.127 0.000 1.025 423 Y CA 0.154 58.110 58.100 -0.241 0.000 1.295 423 Y CB 0.749 39.155 38.460 -0.091 0.000 1.147 423 Y HN 0.192 nan 8.280 nan 0.000 0.515 424 S N 1.774 117.485 115.700 0.019 0.000 2.611 424 S HA 0.347 4.816 4.470 -0.000 0.000 0.268 424 S C -0.527 174.065 174.600 -0.012 0.000 1.156 424 S CA -0.802 57.393 58.200 -0.007 0.000 0.817 424 S CB 1.513 64.715 63.200 0.003 0.000 1.122 424 S HN 0.688 nan 8.310 nan 0.000 0.466 425 E N 0.620 120.812 120.200 -0.013 0.000 2.734 425 E HA 0.141 4.491 4.350 -0.000 0.000 0.211 425 E C 0.416 177.021 176.600 0.007 0.000 0.991 425 E CA -0.120 56.288 56.400 0.012 0.000 1.065 425 E CB 0.744 30.457 29.700 0.022 0.000 1.047 425 E HN 0.575 nan 8.360 nan 0.000 0.470 426 E N 1.627 121.818 120.200 -0.015 0.000 2.051 426 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 426 E C 1.916 178.480 176.600 -0.059 0.000 0.991 426 E CA 1.756 58.136 56.400 -0.034 0.000 0.799 426 E CB -0.070 29.604 29.700 -0.044 0.000 0.748 426 E HN 0.278 nan 8.360 nan 0.000 0.449 427 A N 0.709 123.486 122.820 -0.072 0.000 1.940 427 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 427 A C 2.430 179.972 177.584 -0.070 0.000 1.176 427 A CA 2.202 54.175 52.037 -0.106 0.000 0.631 427 A CB -1.018 17.929 19.000 -0.089 0.000 0.814 427 A HN 0.393 nan 8.150 nan 0.000 0.446 428 A N -0.280 122.533 122.820 -0.010 0.000 1.902 428 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 428 A C 2.241 179.871 177.584 0.077 0.000 1.181 428 A CA 1.468 53.519 52.037 0.023 0.000 0.623 428 A CB -0.471 18.605 19.000 0.126 0.000 0.818 428 A HN 0.539 nan 8.150 nan 0.000 0.443 429 R N -0.892 119.653 120.500 0.076 0.000 2.091 429 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 429 R C 2.370 178.669 176.300 -0.002 0.000 1.136 429 R CA 1.162 57.307 56.100 0.075 0.000 0.959 429 R CB -0.650 29.663 30.300 0.021 0.000 0.856 429 R HN 0.548 nan 8.270 nan 0.000 0.437 430 G N 1.278 110.029 108.800 -0.082 0.000 2.418 430 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 430 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 430 G C 1.409 176.167 174.900 -0.237 0.000 1.158 430 G CA 0.438 45.433 45.100 -0.174 0.000 0.771 430 G HN 0.250 nan 8.290 nan 0.000 0.545 431 L N -1.172 119.929 121.223 -0.204 0.000 2.017 431 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 431 L C 2.662 179.402 176.870 -0.217 0.000 1.073 431 L CA 1.426 56.132 54.840 -0.222 0.000 0.745 431 L CB -0.190 41.731 42.059 -0.229 0.000 0.894 431 L HN 0.323 nan 8.230 nan 0.000 0.432 432 Y N -0.791 119.470 120.300 -0.064 0.000 2.373 432 Y HA -0.171 4.378 4.550 -0.000 0.000 0.293 432 Y C 2.577 178.476 175.900 -0.001 0.000 1.129 432 Y CA 1.376 59.435 58.100 -0.068 0.000 1.226 432 Y CB -0.431 37.926 38.460 -0.172 0.000 1.000 432 Y HN 0.157 nan 8.280 nan 0.000 0.549 433 T N -0.511 114.065 114.554 0.038 0.000 2.777 433 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 433 T C 1.808 176.398 174.700 -0.184 0.000 1.040 433 T CA 1.566 63.634 62.100 -0.053 0.000 1.141 433 T CB -0.219 68.586 68.868 -0.106 0.000 0.868 433 T HN 0.211 nan 8.240 nan 0.000 0.444 434 Q N -0.142 119.427 119.800 -0.384 0.000 2.119 434 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 434 Q C 1.813 177.547 176.000 -0.443 0.000 0.972 434 Q CA 1.534 56.918 55.803 -0.698 0.000 0.847 434 Q CB -0.536 27.436 28.738 -1.277 0.000 0.903 434 Q HN 0.726 nan 8.270 nan 0.000 0.433 435 W N -0.581 120.537 121.300 -0.303 0.000 2.333 435 W HA -0.226 4.434 4.660 -0.001 0.000 0.316 435 W C 1.765 178.230 176.519 -0.090 0.000 1.215 435 W CA 2.009 59.351 57.345 -0.004 0.000 1.278 435 W CB -0.467 29.044 29.460 0.085 0.000 1.154 435 W HN 0.003 nan 8.180 nan 0.000 0.486 436 V N 1.530 121.506 119.914 0.103 0.000 2.252 436 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 436 V C 2.531 178.480 176.094 -0.241 0.000 1.056 436 V CA 2.494 64.725 62.300 -0.115 0.000 1.022 436 V CB -0.997 30.848 31.823 0.036 0.000 0.641 436 V HN 0.205 nan 8.190 nan 0.000 0.445 437 R N -0.704 119.667 120.500 -0.214 0.000 2.080 437 R HA -0.164 4.175 4.340 -0.000 0.000 0.236 437 R C 2.355 178.499 176.300 -0.260 0.000 1.137 437 R CA 1.901 57.874 56.100 -0.211 0.000 0.943 437 R CB -0.395 29.764 30.300 -0.235 0.000 0.846 437 R HN 0.451 nan 8.270 nan 0.000 0.431 438 M N -0.313 119.092 119.600 -0.326 0.000 2.175 438 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 438 M C 2.168 178.264 176.300 -0.340 0.000 1.063 438 M CA 1.311 56.412 55.300 -0.331 0.000 1.119 438 M CB -0.143 32.298 32.600 -0.265 0.000 1.377 438 M HN 0.139 nan 8.290 nan 0.000 0.415 439 M N -0.226 119.101 119.600 -0.455 0.000 2.394 439 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 439 M C 1.759 177.859 176.300 -0.333 0.000 1.073 439 M CA 1.391 56.386 55.300 -0.509 0.000 1.111 439 M CB -1.046 30.994 32.600 -0.933 0.000 1.401 439 M HN 0.349 nan 8.290 nan 0.000 0.448 440 T N -3.703 110.691 114.554 -0.267 0.000 3.129 440 T HA 0.254 4.604 4.350 -0.000 0.000 0.267 440 T C 0.343 174.965 174.700 -0.129 0.000 1.018 440 T CA -0.318 61.682 62.100 -0.167 0.000 0.903 440 T CB 0.064 68.853 68.868 -0.131 0.000 1.067 440 T HN -0.011 nan 8.240 nan 0.000 0.549 441 S N 3.695 119.301 115.700 -0.157 0.000 2.456 441 S HA 0.445 4.915 4.470 -0.000 0.000 0.316 441 S C -1.863 172.663 174.600 -0.122 0.000 1.089 441 S CA -1.161 56.960 58.200 -0.130 0.000 1.101 441 S CB 1.968 65.067 63.200 -0.168 0.000 0.995 441 S HN 0.146 nan 8.310 nan 0.000 0.468 442 P HA 0.041 nan 4.420 nan 0.000 0.229 442 P C -0.274 176.999 177.300 -0.044 0.000 1.160 442 P CA 0.937 64.003 63.100 -0.056 0.000 0.777 442 P CB -0.144 31.537 31.700 -0.031 0.000 0.814 443 D N -4.194 116.179 120.400 -0.043 0.000 2.692 443 D HA 0.065 4.705 4.640 -0.000 0.000 0.303 443 D C -0.013 176.290 176.300 0.004 0.000 1.278 443 D CA -0.839 53.163 54.000 0.003 0.000 0.852 443 D CB -0.419 40.417 40.800 0.060 0.000 1.375 443 D HN -0.230 nan 8.370 nan 0.000 0.453 444 W N -0.007 121.317 121.300 0.040 0.000 2.425 444 W HA 0.184 4.843 4.660 -0.000 0.000 0.277 444 W C 2.348 178.894 176.519 0.044 0.000 1.231 444 W CA 1.479 58.862 57.345 0.063 0.000 1.248 444 W CB -0.021 29.482 29.460 0.071 0.000 1.117 444 W HN 0.633 nan 8.180 nan 0.000 0.568 445 A N 0.110 123.075 122.820 0.241 0.000 1.902 445 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 445 A C 2.036 179.675 177.584 0.092 0.000 1.181 445 A CA 2.109 54.233 52.037 0.145 0.000 0.623 445 A CB -1.247 17.808 19.000 0.093 0.000 0.818 445 A HN 0.178 nan 8.150 nan 0.000 0.443 446 A N -0.845 122.009 122.820 0.056 0.000 1.972 446 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 446 A C 2.083 179.678 177.584 0.019 0.000 1.169 446 A CA 1.686 53.734 52.037 0.019 0.000 0.635 446 A CB -0.474 18.520 19.000 -0.011 0.000 0.810 446 A HN 0.568 nan 8.150 nan 0.000 0.446 447 L N -0.064 121.165 121.223 0.009 0.000 2.109 447 L HA -0.069 4.270 4.340 -0.000 0.000 0.207 447 L C 1.407 178.367 176.870 0.149 0.000 1.086 447 L CA 2.048 56.902 54.840 0.024 0.000 0.760 447 L CB -0.584 41.303 42.059 -0.286 0.000 0.910 447 L HN 0.307 nan 8.230 nan 0.000 0.437 448 D N -0.153 120.335 120.400 0.146 0.000 2.218 448 D HA -0.107 4.532 4.640 -0.000 0.000 0.204 448 D C 2.076 178.336 176.300 -0.066 0.000 0.976 448 D CA 1.238 55.238 54.000 0.000 0.000 0.853 448 D CB 0.050 40.883 40.800 0.055 0.000 0.939 448 D HN 0.470 nan 8.370 nan 0.000 0.481 449 A N 0.609 123.429 122.820 -0.000 0.000 2.119 449 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 449 A C 2.175 179.762 177.584 0.005 0.000 1.153 449 A CA 1.659 53.692 52.037 -0.007 0.000 0.692 449 A CB -0.566 18.440 19.000 0.009 0.000 0.799 449 A HN 0.323 nan 8.150 nan 0.000 0.458 450 T N -2.687 111.898 114.554 0.051 0.000 3.129 450 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 450 T C 0.989 175.773 174.700 0.140 0.000 1.117 450 T CA -0.281 61.898 62.100 0.131 0.000 1.034 450 T CB -0.172 68.838 68.868 0.237 0.000 0.968 450 T HN 0.432 nan 8.240 nan 0.000 0.526 451 R N 0.000 120.416 120.500 -0.140 0.000 2.786 451 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 451 R CA 0.000 55.850 56.100 -0.416 0.000 0.921 451 R CB 0.000 29.913 30.300 -0.644 0.000 0.687 451 R HN 0.000 nan 8.270 nan 0.000 0.535