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 3lq3_1_A DATA FIRST_RESID 42 DATA SEQUENCE SRDAERRAYQ WCREYLGGAW RRVQPEELRV YPVXXXXXNL LFRCSLPDHL DATA SEQUENCE PSVGEEPREV LLRLYGAILQ GVDSLVLESV MFAILAERSL GPQLYGVFPE DATA SEQUENCE GRLEQYIPSR PLKTQELREP VLSAAIATKM AQFHGMEMPF TKEPHWLFGT DATA SEQUENCE MERYLKQIQD LPPTGLPEMN LLEMYSLKDE MGNLRKLLES TPSPVVFCHN DATA SEQUENCE DIQEGNILLL SEPXXXDSLM LVDFEYSSYN YRGFDIGNHF CEWVYDYTHE DATA SEQUENCE EWPFYKARPT DYPTQEQQLH FIRHYLAEAK KGETLSQEEQ RKLEEDLLVE DATA SEQUENCE VSRYALASHF FWGLWSILQA SMSTIEFGYL DYAQSRFQFY FQQKGQL 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.559 174.600 -0.069 0.000 1.055 42 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 42 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 43 R N 1.338 121.800 120.500 -0.063 0.000 2.096 43 R HA -0.145 4.196 4.340 0.001 0.000 0.240 43 R C 1.811 178.058 176.300 -0.089 0.000 1.139 43 R CA 2.806 58.861 56.100 -0.074 0.000 0.952 43 R CB -1.858 28.404 30.300 -0.063 0.000 0.854 43 R HN 0.903 nan 8.270 nan 0.000 0.436 44 D N -1.051 119.300 120.400 -0.082 0.000 2.097 44 D HA 0.043 4.684 4.640 0.001 0.000 0.197 44 D C 1.948 178.169 176.300 -0.132 0.000 0.984 44 D CA 1.534 55.475 54.000 -0.098 0.000 0.826 44 D CB -0.323 40.433 40.800 -0.075 0.000 0.973 44 D HN 0.430 nan 8.370 nan 0.000 0.460 45 A N 0.584 123.331 122.820 -0.122 0.000 1.902 45 A HA -0.172 4.149 4.320 0.001 0.000 0.217 45 A C 2.079 179.559 177.584 -0.173 0.000 1.181 45 A CA 1.400 53.343 52.037 -0.157 0.000 0.623 45 A CB -0.539 18.359 19.000 -0.170 0.000 0.818 45 A HN 0.174 nan 8.150 nan 0.000 0.443 46 E N -0.339 119.778 120.200 -0.139 0.000 2.077 46 E HA -0.210 4.140 4.350 0.001 0.000 0.193 46 E C 2.146 178.692 176.600 -0.090 0.000 0.989 46 E CA 1.323 57.658 56.400 -0.108 0.000 0.800 46 E CB -0.399 29.242 29.700 -0.098 0.000 0.746 46 E HN 0.704 nan 8.360 nan 0.000 0.452 47 R N 0.939 121.366 120.500 -0.122 0.000 2.073 47 R HA -0.078 4.262 4.340 0.001 0.000 0.234 47 R C 2.429 178.618 176.300 -0.186 0.000 1.134 47 R CA 1.269 57.302 56.100 -0.112 0.000 0.952 47 R CB 0.018 30.241 30.300 -0.128 0.000 0.850 47 R HN 0.029 nan 8.270 nan 0.000 0.433 48 R N -0.159 120.126 120.500 -0.358 0.000 2.083 48 R HA -0.125 4.216 4.340 0.001 0.000 0.237 48 R C 2.350 178.199 176.300 -0.752 0.000 1.137 48 R CA 1.547 57.166 56.100 -0.800 0.000 0.951 48 R CB -0.400 29.319 30.300 -0.967 0.000 0.851 48 R HN 0.289 nan 8.270 nan 0.000 0.434 49 A N 0.420 123.086 122.820 -0.256 0.000 1.902 49 A HA -0.223 4.097 4.320 0.001 0.000 0.217 49 A C 1.998 179.614 177.584 0.053 0.000 1.181 49 A CA 1.247 53.312 52.037 0.047 0.000 0.623 49 A CB -0.763 18.268 19.000 0.052 0.000 0.818 49 A HN 0.465 nan 8.150 nan 0.000 0.443 50 Y N 0.636 120.886 120.300 -0.084 0.000 2.128 50 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 50 Y C 2.517 178.384 175.900 -0.054 0.000 1.154 50 Y CA 2.450 60.535 58.100 -0.024 0.000 1.149 50 Y CB -0.506 37.934 38.460 -0.033 0.000 0.976 50 Y HN 0.445 nan 8.280 nan 0.000 0.505 51 Q N -1.189 118.512 119.800 -0.165 0.000 2.084 51 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 51 Q C 2.109 177.988 176.000 -0.202 0.000 0.978 51 Q CA 1.679 57.320 55.803 -0.270 0.000 0.844 51 Q CB -0.453 28.100 28.738 -0.309 0.000 0.898 51 Q HN 0.566 nan 8.270 nan 0.000 0.426 52 W N -0.120 121.061 121.300 -0.198 0.000 2.381 52 W HA -0.150 4.511 4.660 0.001 0.000 0.301 52 W C 2.291 178.708 176.519 -0.171 0.000 1.205 52 W CA 0.046 57.249 57.345 -0.237 0.000 1.285 52 W CB -1.146 28.018 29.460 -0.494 0.000 1.133 52 W HN 0.238 nan 8.180 nan 0.000 0.521 53 C N -0.092 119.182 119.300 -0.044 0.000 2.432 53 C HA -0.146 4.314 4.460 0.001 0.000 0.277 53 C C 2.721 177.555 174.990 -0.261 0.000 1.249 53 C CA 0.693 59.512 59.018 -0.333 0.000 1.725 53 C CB -1.110 26.276 27.740 -0.591 0.000 2.028 53 C HN 0.291 nan 8.230 nan 0.000 0.477 54 R N 0.668 121.052 120.500 -0.194 0.000 2.081 54 R HA -0.168 4.172 4.340 0.001 0.000 0.235 54 R C 2.203 178.447 176.300 -0.094 0.000 1.131 54 R CA 1.637 57.660 56.100 -0.128 0.000 0.960 54 R CB -0.536 29.587 30.300 -0.295 0.000 0.856 54 R HN 0.698 nan 8.270 nan 0.000 0.436 55 E N -0.142 119.992 120.200 -0.111 0.000 2.072 55 E HA -0.160 4.190 4.350 0.001 0.000 0.190 55 E C 1.348 177.787 176.600 -0.268 0.000 0.982 55 E CA 1.037 57.327 56.400 -0.183 0.000 0.803 55 E CB 0.057 29.633 29.700 -0.208 0.000 0.755 55 E HN 0.364 nan 8.360 nan 0.000 0.453 56 Y N -0.046 120.227 120.300 -0.046 0.000 2.476 56 Y HA 0.106 4.656 4.550 0.001 0.000 0.283 56 Y C 1.967 177.852 175.900 -0.024 0.000 1.109 56 Y CA 0.392 58.489 58.100 -0.004 0.000 1.246 56 Y CB 0.344 38.825 38.460 0.035 0.000 1.068 56 Y HN 0.025 nan 8.280 nan 0.000 0.552 57 L N -1.529 119.686 121.223 -0.013 0.000 2.168 57 L HA 0.254 4.595 4.340 0.001 0.000 0.203 57 L C 1.620 178.507 176.870 0.028 0.000 1.078 57 L CA 0.564 55.346 54.840 -0.096 0.000 0.780 57 L CB -0.932 40.819 42.059 -0.515 0.000 0.939 57 L HN 0.345 nan 8.230 nan 0.000 0.451 58 G N -0.186 108.645 108.800 0.051 0.000 2.601 58 G HA2 -0.060 3.901 3.960 0.001 0.000 0.261 58 G HA3 -0.060 3.901 3.960 0.001 0.000 0.261 58 G C 0.599 175.600 174.900 0.168 0.000 1.289 58 G CA -0.055 45.097 45.100 0.087 0.000 0.920 58 G HN 0.829 nan 8.290 nan 0.000 0.571 59 G N -1.166 107.697 108.800 0.105 0.000 2.611 59 G HA2 0.108 4.068 3.960 0.001 0.000 0.301 59 G HA3 0.108 4.068 3.960 0.001 0.000 0.301 59 G C 1.818 176.765 174.900 0.078 0.000 1.233 59 G CA 2.579 47.733 45.100 0.091 0.000 0.993 59 G HN 2.552 nan 8.290 nan 0.000 0.553 60 A N -1.243 121.595 122.820 0.030 0.000 2.076 60 A HA 0.044 4.365 4.320 0.001 0.000 0.220 60 A C 2.076 179.584 177.584 -0.126 0.000 1.160 60 A CA 2.197 54.179 52.037 -0.091 0.000 0.653 60 A CB -0.625 18.255 19.000 -0.200 0.000 0.801 60 A HN 0.839 nan 8.150 nan 0.000 0.455 61 W N 0.078 121.352 121.300 -0.044 0.000 2.421 61 W HA -0.068 4.592 4.660 0.001 0.000 0.270 61 W C 2.301 178.776 176.519 -0.073 0.000 1.233 61 W CA 1.077 58.389 57.345 -0.056 0.000 1.226 61 W CB -0.145 29.277 29.460 -0.064 0.000 1.121 61 W HN 0.273 nan 8.180 nan 0.000 0.579 62 R N 0.287 120.858 120.500 0.118 0.000 2.193 62 R HA -0.074 4.267 4.340 0.001 0.000 0.229 62 R C 1.602 177.929 176.300 0.046 0.000 1.110 62 R CA 0.995 57.126 56.100 0.052 0.000 0.988 62 R CB -0.348 29.973 30.300 0.036 0.000 0.871 62 R HN 0.287 nan 8.270 nan 0.000 0.458 63 R N 0.215 120.733 120.500 0.030 0.000 2.334 63 R HA 0.150 4.491 4.340 0.001 0.000 0.216 63 R C 0.169 176.505 176.300 0.059 0.000 0.905 63 R CA -0.081 56.039 56.100 0.034 0.000 1.064 63 R CB 0.561 30.863 30.300 0.003 0.000 1.046 63 R HN -0.090 nan 8.270 nan 0.000 0.508 64 V N 2.611 122.568 119.914 0.071 0.000 2.614 64 V HA 0.020 4.141 4.120 0.001 0.000 0.291 64 V C 0.367 176.641 176.094 0.299 0.000 1.049 64 V CA -0.046 62.336 62.300 0.137 0.000 1.038 64 V CB 1.289 33.198 31.823 0.143 0.000 0.980 64 V HN 0.139 nan 8.190 nan 0.000 0.481 65 Q N 5.680 125.609 119.800 0.215 0.000 2.222 65 Q HA 0.325 4.665 4.340 0.001 0.000 0.252 65 Q C -1.680 174.313 176.000 -0.013 0.000 0.926 65 Q CA -2.288 53.592 55.803 0.129 0.000 0.899 65 Q CB 1.164 29.934 28.738 0.054 0.000 1.250 65 Q HN 0.349 nan 8.270 nan 0.000 0.441 66 P HA -0.219 nan 4.420 nan 0.000 0.216 66 P C 0.912 178.074 177.300 -0.230 0.000 1.150 66 P CA 1.482 64.210 63.100 -0.620 0.000 0.843 66 P CB 0.273 31.587 31.700 -0.644 0.000 0.787 67 E N 0.419 120.539 120.200 -0.134 0.000 2.478 67 E HA -0.159 4.192 4.350 0.001 0.000 0.198 67 E C 1.024 177.615 176.600 -0.015 0.000 1.046 67 E CA 0.966 57.325 56.400 -0.069 0.000 0.870 67 E CB -0.663 29.004 29.700 -0.054 0.000 0.818 67 E HN 0.410 nan 8.360 nan 0.000 0.527 68 E N 0.288 120.499 120.200 0.018 0.000 2.472 68 E HA 0.150 4.500 4.350 0.001 0.000 0.196 68 E C -0.117 176.539 176.600 0.093 0.000 1.033 68 E CA -0.203 56.238 56.400 0.067 0.000 0.886 68 E CB 0.441 30.203 29.700 0.102 0.000 0.944 68 E HN 0.046 nan 8.360 nan 0.000 0.492 69 L N 1.372 122.654 121.223 0.098 0.000 2.381 69 L HA 0.400 4.741 4.340 0.001 0.000 0.274 69 L C -1.285 175.636 176.870 0.085 0.000 0.988 69 L CA -0.531 54.405 54.840 0.161 0.000 0.824 69 L CB 1.151 43.392 42.059 0.304 0.000 1.263 69 L HN -0.251 nan 8.230 nan 0.000 0.410 70 R N 3.369 123.910 120.500 0.069 0.000 2.744 70 R HA 0.647 4.988 4.340 0.001 0.000 0.279 70 R C -1.157 175.085 176.300 -0.096 0.000 0.977 70 R CA -0.808 55.247 56.100 -0.074 0.000 0.906 70 R CB 2.075 32.244 30.300 -0.217 0.000 1.197 70 R HN 0.531 nan 8.270 nan 0.000 0.463 71 V N 0.167 120.017 119.914 -0.107 0.000 2.649 71 V HA 0.465 4.586 4.120 0.001 0.000 0.292 71 V C -0.732 175.310 176.094 -0.086 0.000 1.055 71 V CA -0.412 61.900 62.300 0.021 0.000 1.023 71 V CB 0.524 32.350 31.823 0.004 0.000 0.992 71 V HN 0.536 nan 8.190 nan 0.000 0.480 72 Y N 5.138 125.566 120.300 0.212 0.000 2.334 72 Y HA 0.551 5.102 4.550 0.001 0.000 0.336 72 Y C -2.209 173.797 175.900 0.177 0.000 0.960 72 Y CA -2.695 55.502 58.100 0.162 0.000 1.164 72 Y CB 2.031 40.533 38.460 0.070 0.000 1.155 72 Y HN 0.539 nan 8.280 nan 0.000 0.478 73 P HA 0.091 nan 4.420 nan 0.000 0.271 73 P C -0.539 176.725 177.300 -0.060 0.000 1.220 73 P CA 0.068 63.143 63.100 -0.042 0.000 0.768 73 P CB 1.183 32.879 31.700 -0.007 0.000 0.848 81 L N 1.865 123.014 121.223 -0.123 0.000 2.858 81 L HA 0.462 4.803 4.340 0.001 0.000 0.251 81 L C -0.374 176.445 176.870 -0.085 0.000 1.149 81 L CA 0.051 54.902 54.840 0.018 0.000 0.955 81 L CB 0.334 42.422 42.059 0.048 0.000 1.289 81 L HN 0.390 nan 8.230 nan 0.000 0.542 82 L N 0.159 121.116 121.223 -0.443 0.000 2.346 82 L HA 0.537 4.878 4.340 0.001 0.000 0.276 82 L C -1.335 175.135 176.870 -0.665 0.000 1.006 82 L CA -0.404 54.248 54.840 -0.313 0.000 0.817 82 L CB 1.914 43.880 42.059 -0.156 0.000 1.272 82 L HN -0.128 nan 8.230 nan 0.000 0.421 83 F N 1.341 121.329 119.950 0.062 0.000 2.574 83 F HA 0.475 5.003 4.527 0.001 0.000 0.313 83 F C -0.016 175.843 175.800 0.098 0.000 1.130 83 F CA -0.778 57.274 58.000 0.086 0.000 0.936 83 F CB 1.891 40.944 39.000 0.089 0.000 1.219 83 F HN 0.324 nan 8.300 nan 0.000 0.445 84 R N 1.834 122.493 120.500 0.265 0.000 2.390 84 R HA 0.713 5.054 4.340 0.001 0.000 0.291 84 R C -1.672 174.792 176.300 0.272 0.000 1.070 84 R CA 0.057 56.263 56.100 0.176 0.000 1.014 84 R CB 0.572 30.870 30.300 -0.003 0.000 1.007 84 R HN 0.784 nan 8.270 nan 0.000 0.466 85 C N 2.762 122.203 119.300 0.236 0.000 2.396 85 C HA 0.600 5.060 4.460 0.001 0.000 0.321 85 C C -0.740 174.481 174.990 0.385 0.000 1.233 85 C CA -0.710 58.494 59.018 0.310 0.000 1.440 85 C CB 1.460 29.332 27.740 0.221 0.000 2.110 85 C HN 0.838 nan 8.230 nan 0.000 0.473 86 S N 2.154 118.097 115.700 0.404 0.000 2.500 86 S HA 0.588 5.059 4.470 0.001 0.000 0.301 86 S C -0.558 174.121 174.600 0.133 0.000 1.092 86 S CA -0.507 57.865 58.200 0.287 0.000 1.030 86 S CB 1.366 64.635 63.200 0.117 0.000 1.031 86 S HN 0.652 nan 8.310 nan 0.000 0.483 87 L N 4.398 125.530 121.223 -0.152 0.000 2.453 87 L HA 0.342 4.682 4.340 0.001 0.000 0.272 87 L C -2.365 174.297 176.870 -0.347 0.000 1.182 87 L CA -1.153 53.275 54.840 -0.688 0.000 0.858 87 L CB -0.138 41.445 42.059 -0.793 0.000 1.120 87 L HN 0.347 nan 8.230 nan 0.000 0.474 88 P HA 0.035 nan 4.420 nan 0.000 0.266 88 P C -0.211 176.925 177.300 -0.273 0.000 1.195 88 P CA -0.017 62.941 63.100 -0.236 0.000 0.768 88 P CB 0.492 32.031 31.700 -0.268 0.000 0.838 89 D N 0.793 121.123 120.400 -0.116 0.000 2.178 89 D HA -0.177 4.463 4.640 0.001 0.000 0.201 89 D C 1.551 177.802 176.300 -0.080 0.000 0.980 89 D CA 1.580 55.535 54.000 -0.076 0.000 0.842 89 D CB -0.529 40.268 40.800 -0.004 0.000 0.948 89 D HN 0.666 nan 8.370 nan 0.000 0.472 90 H N -0.907 118.133 119.070 -0.050 0.000 2.524 90 H HA 0.128 4.684 4.556 0.001 0.000 0.282 90 H C 0.542 175.837 175.328 -0.054 0.000 1.016 90 H CA 0.182 56.205 56.048 -0.043 0.000 1.270 90 H CB -0.418 29.324 29.762 -0.034 0.000 1.394 90 H HN 0.042 nan 8.280 nan 0.000 0.568 91 L N 3.294 124.210 121.223 -0.512 0.000 2.292 91 L HA 0.340 4.681 4.340 0.001 0.000 0.284 91 L C -2.035 174.716 176.870 -0.199 0.000 1.065 91 L CA -2.347 52.279 54.840 -0.357 0.000 0.806 91 L CB 1.192 42.966 42.059 -0.475 0.000 1.175 91 L HN 0.200 nan 8.230 nan 0.000 0.431 92 P HA 0.170 nan 4.420 nan 0.000 0.278 92 P C -0.627 176.619 177.300 -0.089 0.000 1.238 92 P CA -0.483 62.569 63.100 -0.079 0.000 0.794 92 P CB 1.212 32.888 31.700 -0.040 0.000 0.955 93 S N 0.803 116.462 115.700 -0.069 0.000 2.573 93 S HA 0.082 4.552 4.470 0.001 0.000 0.277 93 S C 1.619 176.206 174.600 -0.022 0.000 1.346 93 S CA -0.655 57.516 58.200 -0.048 0.000 1.034 93 S CB 0.552 63.740 63.200 -0.019 0.000 0.879 93 S HN 0.258 nan 8.310 nan 0.000 0.528 94 V N 1.845 121.755 119.914 -0.006 0.000 2.436 94 V HA 0.215 4.336 4.120 0.001 0.000 0.240 94 V C 1.451 177.556 176.094 0.018 0.000 1.040 94 V CA 1.826 64.130 62.300 0.007 0.000 1.052 94 V CB -0.674 31.158 31.823 0.015 0.000 0.707 94 V HN 0.929 nan 8.190 nan 0.000 0.469 95 G N -1.177 107.641 108.800 0.030 0.000 3.377 95 G HA2 0.260 4.221 3.960 0.001 0.000 0.182 95 G HA3 0.260 4.221 3.960 0.001 0.000 0.182 95 G C 0.058 174.984 174.900 0.044 0.000 1.166 95 G CA -0.006 45.116 45.100 0.036 0.000 0.771 95 G HN 0.153 nan 8.290 nan 0.000 0.701 96 E N 1.446 121.680 120.200 0.056 0.000 2.479 96 E HA 0.076 4.427 4.350 0.001 0.000 0.193 96 E C 0.607 177.248 176.600 0.068 0.000 1.049 96 E CA -0.128 56.312 56.400 0.067 0.000 0.870 96 E CB 0.211 29.960 29.700 0.081 0.000 0.944 96 E HN 0.607 nan 8.360 nan 0.000 0.492 97 E N 2.734 122.970 120.200 0.060 0.000 2.413 97 E HA 0.061 4.412 4.350 0.001 0.000 0.263 97 E C -2.141 174.462 176.600 0.004 0.000 1.015 97 E CA -1.672 54.744 56.400 0.028 0.000 0.916 97 E CB 0.284 30.043 29.700 0.099 0.000 0.947 97 E HN -0.157 nan 8.360 nan 0.000 0.440 98 P HA 0.152 nan 4.420 nan 0.000 0.275 98 P C -0.054 177.363 177.300 0.195 0.000 1.227 98 P CA -0.244 62.787 63.100 -0.115 0.000 0.781 98 P CB 0.787 32.170 31.700 -0.528 0.000 0.906 99 R N 0.750 121.358 120.500 0.180 0.000 2.200 99 R HA 0.084 4.425 4.340 0.001 0.000 0.208 99 R C 0.316 176.814 176.300 0.329 0.000 1.033 99 R CA 0.729 56.963 56.100 0.223 0.000 1.000 99 R CB 0.271 30.613 30.300 0.070 0.000 0.906 99 R HN 0.537 nan 8.270 nan 0.000 0.462 100 E N 1.222 121.586 120.200 0.274 0.000 2.244 100 E HA 0.236 4.587 4.350 0.001 0.000 0.260 100 E C -0.914 175.862 176.600 0.294 0.000 0.884 100 E CA -0.447 56.130 56.400 0.294 0.000 0.777 100 E CB 2.148 32.040 29.700 0.319 0.000 1.197 100 E HN -0.062 nan 8.360 nan 0.000 0.416 101 V N 0.101 120.170 119.914 0.258 0.000 3.074 101 V HA 0.655 4.776 4.120 0.001 0.000 0.314 101 V C -0.841 175.392 176.094 0.233 0.000 1.117 101 V CA -1.182 61.254 62.300 0.227 0.000 1.014 101 V CB 2.183 34.053 31.823 0.078 0.000 1.057 101 V HN 0.448 nan 8.190 nan 0.000 0.438 102 L N 2.961 124.327 121.223 0.238 0.000 2.313 102 L HA 0.707 5.048 4.340 0.001 0.000 0.283 102 L C -0.721 176.232 176.870 0.138 0.000 1.013 102 L CA -0.616 54.344 54.840 0.200 0.000 0.816 102 L CB 1.354 43.544 42.059 0.219 0.000 1.236 102 L HN 0.884 nan 8.230 nan 0.000 0.419 103 L N 5.677 126.999 121.223 0.165 0.000 2.281 103 L HA 0.494 4.835 4.340 0.001 0.000 0.285 103 L C -0.321 176.621 176.870 0.119 0.000 1.074 103 L CA 0.194 55.114 54.840 0.132 0.000 0.817 103 L CB 0.549 42.734 42.059 0.210 0.000 1.168 103 L HN 0.757 nan 8.230 nan 0.000 0.434 104 R N 5.873 126.331 120.500 -0.070 0.000 2.310 104 R HA 0.536 4.877 4.340 0.001 0.000 0.324 104 R C -1.447 174.686 176.300 -0.278 0.000 0.955 104 R CA -0.609 55.417 56.100 -0.124 0.000 0.830 104 R CB 0.629 30.812 30.300 -0.194 0.000 1.154 104 R HN 0.766 nan 8.270 nan 0.000 0.458 105 L N 4.852 126.014 121.223 -0.101 0.000 2.334 105 L HA 0.372 4.712 4.340 0.001 0.000 0.277 105 L C -0.410 176.392 176.870 -0.114 0.000 1.075 105 L CA -0.958 53.776 54.840 -0.176 0.000 0.804 105 L CB 0.642 42.740 42.059 0.064 0.000 1.174 105 L HN 0.490 nan 8.230 nan 0.000 0.438 106 Y N 0.825 121.080 120.300 -0.075 0.000 2.326 106 Y HA 0.290 4.840 4.550 0.001 0.000 0.333 106 Y C 1.168 177.060 175.900 -0.013 0.000 1.240 106 Y CA -0.684 57.377 58.100 -0.066 0.000 1.365 106 Y CB 0.275 38.679 38.460 -0.092 0.000 1.289 106 Y HN 0.638 nan 8.280 nan 0.000 0.548 107 G N 0.321 109.224 108.800 0.171 0.000 2.771 107 G HA2 0.237 4.198 3.960 0.001 0.000 0.242 107 G HA3 0.237 4.198 3.960 0.001 0.000 0.242 107 G C 0.823 175.778 174.900 0.093 0.000 1.233 107 G CA 0.003 45.163 45.100 0.100 0.000 0.858 107 G HN 0.897 nan 8.290 nan 0.000 0.591 108 A N 0.118 122.981 122.820 0.071 0.000 2.119 108 A HA 0.366 4.687 4.320 0.001 0.000 0.217 108 A C 1.828 179.438 177.584 0.042 0.000 1.153 108 A CA 1.196 53.269 52.037 0.060 0.000 0.692 108 A CB -0.961 18.070 19.000 0.051 0.000 0.799 108 A HN 1.728 nan 8.150 nan 0.000 0.458 109 I N -0.775 119.815 120.570 0.033 0.000 2.648 109 I HA 0.536 4.706 4.170 0.001 0.000 0.284 109 I C 0.787 176.909 176.117 0.008 0.000 1.153 109 I CA -0.040 61.270 61.300 0.016 0.000 1.426 109 I CB -1.246 36.759 38.000 0.008 0.000 1.381 109 I HN 0.874 nan 8.210 nan 0.000 0.571 110 L N 5.217 126.442 121.223 0.003 0.000 2.534 110 L HA 0.575 4.916 4.340 0.001 0.000 0.271 110 L C 0.294 177.151 176.870 -0.022 0.000 1.178 110 L CA 0.033 54.870 54.840 -0.005 0.000 0.907 110 L CB -0.596 41.463 42.059 -0.001 0.000 1.164 110 L HN 1.093 nan 8.230 nan 0.000 0.482 111 Q N 3.077 122.850 119.800 -0.044 0.000 2.331 111 Q HA 0.633 4.974 4.340 0.001 0.000 0.267 111 Q C 0.461 176.424 176.000 -0.062 0.000 1.006 111 Q CA -0.164 55.596 55.803 -0.070 0.000 0.818 111 Q CB 1.617 30.271 28.738 -0.141 0.000 1.276 111 Q HN 1.114 nan 8.270 nan 0.000 0.450 112 G N 1.508 110.282 108.800 -0.044 0.000 2.630 112 G HA2 0.090 4.050 3.960 0.001 0.000 0.236 112 G HA3 0.090 4.050 3.960 0.001 0.000 0.236 112 G C 0.886 175.760 174.900 -0.043 0.000 1.248 112 G CA -0.293 44.788 45.100 -0.032 0.000 0.844 112 G HN 0.594 nan 8.290 nan 0.000 0.588 113 V N 1.236 121.134 119.914 -0.026 0.000 2.255 113 V HA -0.181 3.940 4.120 0.001 0.000 0.247 113 V C 2.514 178.595 176.094 -0.021 0.000 1.051 113 V CA 2.305 64.592 62.300 -0.022 0.000 1.018 113 V CB -0.521 31.299 31.823 -0.005 0.000 0.641 113 V HN 0.674 nan 8.190 nan 0.000 0.445 114 D N -0.150 120.244 120.400 -0.010 0.000 2.117 114 D HA -0.160 4.481 4.640 0.001 0.000 0.197 114 D C 2.391 178.682 176.300 -0.015 0.000 0.987 114 D CA 1.802 55.802 54.000 -0.001 0.000 0.829 114 D CB -0.360 40.446 40.800 0.009 0.000 0.961 114 D HN 0.435 nan 8.370 nan 0.000 0.460 115 S N 0.086 115.767 115.700 -0.031 0.000 2.370 115 S HA -0.143 4.328 4.470 0.001 0.000 0.226 115 S C 1.808 176.357 174.600 -0.085 0.000 1.033 115 S CA 0.519 58.687 58.200 -0.052 0.000 1.011 115 S CB -0.193 62.977 63.200 -0.050 0.000 0.852 115 S HN 0.087 nan 8.310 nan 0.000 0.457 116 L N 1.549 122.711 121.223 -0.102 0.000 2.109 116 L HA 0.099 4.439 4.340 0.001 0.000 0.207 116 L C 2.284 179.107 176.870 -0.078 0.000 1.086 116 L CA 1.358 56.110 54.840 -0.147 0.000 0.760 116 L CB -0.863 41.084 42.059 -0.187 0.000 0.910 116 L HN 0.197 nan 8.230 nan 0.000 0.437 117 V N -0.354 119.541 119.914 -0.032 0.000 2.287 117 V HA -0.325 3.795 4.120 0.001 0.000 0.248 117 V C 2.540 178.661 176.094 0.044 0.000 1.053 117 V CA 2.089 64.398 62.300 0.015 0.000 1.027 117 V CB -0.546 31.297 31.823 0.033 0.000 0.646 117 V HN 0.397 nan 8.190 nan 0.000 0.447 118 L N -0.217 121.013 121.223 0.012 0.000 2.046 118 L HA -0.204 4.137 4.340 0.001 0.000 0.208 118 L C 2.615 179.451 176.870 -0.057 0.000 1.077 118 L CA 2.121 56.943 54.840 -0.029 0.000 0.747 118 L CB -0.682 41.252 42.059 -0.207 0.000 0.896 118 L HN 0.455 nan 8.230 nan 0.000 0.432 119 E N 0.194 120.358 120.200 -0.059 0.000 2.077 119 E HA -0.200 4.151 4.350 0.001 0.000 0.193 119 E C 2.179 178.834 176.600 0.092 0.000 0.989 119 E CA 1.668 58.064 56.400 -0.007 0.000 0.800 119 E CB 0.125 29.784 29.700 -0.067 0.000 0.746 119 E HN 0.376 nan 8.360 nan 0.000 0.452 120 S N -0.072 115.662 115.700 0.056 0.000 2.371 120 S HA -0.092 4.378 4.470 0.001 0.000 0.224 120 S C 2.033 176.725 174.600 0.154 0.000 1.029 120 S CA 0.927 59.182 58.200 0.091 0.000 0.978 120 S CB -0.024 63.195 63.200 0.032 0.000 0.833 120 S HN 0.145 nan 8.310 nan 0.000 0.466 121 V N 2.397 122.403 119.914 0.153 0.000 2.343 121 V HA -0.201 3.919 4.120 0.001 0.000 0.247 121 V C 2.315 178.530 176.094 0.202 0.000 1.051 121 V CA 1.935 64.335 62.300 0.167 0.000 1.036 121 V CB -0.583 31.360 31.823 0.201 0.000 0.654 121 V HN 0.511 nan 8.190 nan 0.000 0.451 122 M N -0.918 118.876 119.600 0.324 0.000 2.080 122 M HA -0.242 4.239 4.480 0.001 0.000 0.260 122 M C 2.141 178.516 176.300 0.125 0.000 1.068 122 M CA 2.293 57.761 55.300 0.281 0.000 1.109 122 M CB -0.327 32.428 32.600 0.260 0.000 1.342 122 M HN 0.359 nan 8.290 nan 0.000 0.405 123 F N 0.762 120.768 119.950 0.093 0.000 2.134 123 F HA -0.161 4.367 4.527 0.001 0.000 0.299 123 F C 2.290 178.110 175.800 0.033 0.000 1.097 123 F CA 1.817 59.890 58.000 0.122 0.000 1.264 123 F CB -0.453 38.642 39.000 0.158 0.000 1.001 123 F HN 0.237 nan 8.300 nan 0.000 0.479 124 A N 0.486 123.423 122.820 0.194 0.000 1.902 124 A HA -0.155 4.166 4.320 0.001 0.000 0.217 124 A C 2.257 179.802 177.584 -0.065 0.000 1.181 124 A CA 1.943 54.024 52.037 0.075 0.000 0.623 124 A CB -1.138 17.910 19.000 0.080 0.000 0.818 124 A HN 0.487 nan 8.150 nan 0.000 0.443 125 I N -0.418 120.095 120.570 -0.095 0.000 2.252 125 I HA -0.232 3.938 4.170 0.001 0.000 0.245 125 I C 2.308 178.280 176.117 -0.242 0.000 1.102 125 I CA 1.026 62.222 61.300 -0.174 0.000 1.385 125 I CB -0.331 37.536 38.000 -0.223 0.000 1.064 125 I HN 0.275 nan 8.210 nan 0.000 0.414 126 L N 0.536 121.572 121.223 -0.312 0.000 2.131 126 L HA -0.200 4.141 4.340 0.001 0.000 0.210 126 L C 2.846 179.541 176.870 -0.291 0.000 1.092 126 L CA 1.171 55.783 54.840 -0.380 0.000 0.759 126 L CB -0.729 40.977 42.059 -0.587 0.000 0.903 126 L HN 0.249 nan 8.230 nan 0.000 0.435 127 A N -0.183 122.457 122.820 -0.300 0.000 1.877 127 A HA -0.191 4.130 4.320 0.001 0.000 0.216 127 A C 2.202 179.697 177.584 -0.149 0.000 1.186 127 A CA 1.449 53.349 52.037 -0.228 0.000 0.620 127 A CB -0.348 18.521 19.000 -0.218 0.000 0.822 127 A HN 0.337 nan 8.150 nan 0.000 0.443 128 E N 0.007 120.124 120.200 -0.139 0.000 2.153 128 E HA -0.152 4.199 4.350 0.001 0.000 0.194 128 E C 1.758 178.294 176.600 -0.107 0.000 0.988 128 E CA 0.934 57.271 56.400 -0.106 0.000 0.811 128 E CB -0.270 29.370 29.700 -0.100 0.000 0.746 128 E HN 0.616 nan 8.360 nan 0.000 0.466 129 R N 0.145 120.562 120.500 -0.139 0.000 2.334 129 R HA 0.136 4.477 4.340 0.001 0.000 0.220 129 R C 0.296 176.531 176.300 -0.108 0.000 0.917 129 R CA 0.166 56.187 56.100 -0.133 0.000 1.073 129 R CB 0.265 30.457 30.300 -0.180 0.000 1.056 129 R HN -0.090 nan 8.270 nan 0.000 0.506 130 S N 0.209 115.852 115.700 -0.094 0.000 3.586 130 S HA -0.127 4.343 4.470 0.001 0.000 0.309 130 S C 0.488 175.064 174.600 -0.041 0.000 1.195 130 S CA 0.535 58.700 58.200 -0.059 0.000 0.895 130 S CB -1.351 61.825 63.200 -0.041 0.000 0.983 130 S HN 0.406 nan 8.310 nan 0.000 0.563 131 L N -0.296 120.888 121.223 -0.064 0.000 2.766 131 L HA 0.450 4.790 4.340 0.001 0.000 0.242 131 L C 1.117 178.044 176.870 0.095 0.000 1.136 131 L CA 0.433 55.278 54.840 0.009 0.000 0.933 131 L CB 0.809 42.831 42.059 -0.062 0.000 1.241 131 L HN 0.452 nan 8.230 nan 0.000 0.522 132 G N -1.031 107.780 108.800 0.019 0.000 2.645 132 G HA2 0.469 4.429 3.960 0.001 0.000 0.292 132 G HA3 0.469 4.429 3.960 0.001 0.000 0.292 132 G C -3.107 171.767 174.900 -0.042 0.000 1.415 132 G CA -0.923 44.247 45.100 0.116 0.000 0.785 132 G HN -0.357 nan 8.290 nan 0.000 0.483 133 P HA 0.177 nan 4.420 nan 0.000 0.269 133 P C -0.361 176.910 177.300 -0.047 0.000 1.209 133 P CA -0.280 62.839 63.100 0.031 0.000 0.776 133 P CB 0.533 32.356 31.700 0.204 0.000 0.876 134 Q N 1.111 120.884 119.800 -0.046 0.000 2.432 134 Q HA 0.149 4.490 4.340 0.001 0.000 0.264 134 Q C -0.358 175.484 176.000 -0.262 0.000 1.035 134 Q CA 0.059 55.729 55.803 -0.222 0.000 0.908 134 Q CB 0.157 28.686 28.738 -0.347 0.000 1.280 134 Q HN 0.325 nan 8.270 nan 0.000 0.455 135 L N 2.107 123.142 121.223 -0.313 0.000 2.305 135 L HA 0.233 4.573 4.340 0.001 0.000 0.284 135 L C -0.860 175.803 176.870 -0.345 0.000 1.013 135 L CA 0.056 54.827 54.840 -0.115 0.000 0.819 135 L CB 0.831 42.978 42.059 0.147 0.000 1.227 135 L HN 0.515 nan 8.230 nan 0.000 0.417 136 Y N 3.380 123.743 120.300 0.105 0.000 2.426 136 Y HA 0.650 5.201 4.550 0.001 0.000 0.249 136 Y C 1.111 177.077 175.900 0.111 0.000 1.103 136 Y CA -0.212 57.944 58.100 0.095 0.000 1.256 136 Y CB 0.964 39.467 38.460 0.072 0.000 1.208 136 Y HN 0.609 nan 8.280 nan 0.000 0.519 137 G N -0.127 108.764 108.800 0.152 0.000 2.768 137 G HA2 0.538 4.499 3.960 0.001 0.000 0.297 137 G HA3 0.538 4.499 3.960 0.001 0.000 0.297 137 G C -2.146 172.628 174.900 -0.210 0.000 1.430 137 G CA -0.524 44.605 45.100 0.049 0.000 1.030 137 G HN -0.212 nan 8.290 nan 0.000 0.553 138 V N 2.083 121.879 119.914 -0.196 0.000 2.531 138 V HA 0.851 4.971 4.120 0.001 0.000 0.301 138 V C -0.572 175.377 176.094 -0.241 0.000 1.034 138 V CA -0.582 61.523 62.300 -0.326 0.000 0.865 138 V CB 0.588 32.357 31.823 -0.091 0.000 0.995 138 V HN 0.828 nan 8.190 nan 0.000 0.424 139 F N 2.821 122.568 119.950 -0.340 0.000 2.711 139 F HA 0.663 5.190 4.527 0.001 0.000 0.313 139 F C -2.505 173.212 175.800 -0.138 0.000 1.141 139 F CA -2.389 55.464 58.000 -0.244 0.000 0.941 139 F CB 0.841 39.586 39.000 -0.425 0.000 1.349 139 F HN 0.198 nan 8.300 nan 0.000 0.464 140 P HA -0.079 nan 4.420 nan 0.000 0.218 140 P C 0.561 177.934 177.300 0.122 0.000 1.148 140 P CA 1.749 64.934 63.100 0.142 0.000 0.822 140 P CB 0.188 31.995 31.700 0.178 0.000 0.784 141 E N -1.313 118.929 120.200 0.069 0.000 2.385 141 E HA 0.286 4.636 4.350 0.001 0.000 0.194 141 E C 1.225 177.460 176.600 -0.610 0.000 1.013 141 E CA 0.566 56.945 56.400 -0.036 0.000 0.866 141 E CB -0.061 29.748 29.700 0.183 0.000 0.832 141 E HN 0.229 nan 8.360 nan 0.000 0.500 142 G N -0.088 107.929 108.800 -1.305 0.000 2.399 142 G HA2 0.279 4.239 3.960 0.001 0.000 0.256 142 G HA3 0.279 4.239 3.960 0.001 0.000 0.256 142 G C -1.468 172.171 174.900 -2.101 0.000 1.236 142 G CA -0.632 43.245 45.100 -2.038 0.000 0.914 142 G HN 0.107 nan 8.290 nan 0.000 0.482 143 R N -1.154 118.459 120.500 -1.479 0.000 2.764 143 R HA 0.789 5.130 4.340 0.001 0.000 0.270 143 R C -1.652 174.331 176.300 -0.528 0.000 1.014 143 R CA -1.015 54.434 56.100 -1.084 0.000 0.904 143 R CB 1.398 31.288 30.300 -0.683 0.000 1.236 143 R HN 0.474 nan 8.270 nan 0.000 0.466 144 L N 1.493 122.569 121.223 -0.244 0.000 2.313 144 L HA 0.498 4.838 4.340 0.001 0.000 0.283 144 L C -0.389 176.521 176.870 0.068 0.000 1.013 144 L CA -0.543 54.290 54.840 -0.012 0.000 0.816 144 L CB 1.896 44.010 42.059 0.091 0.000 1.236 144 L HN 0.676 nan 8.230 nan 0.000 0.419 145 E N 1.903 122.185 120.200 0.137 0.000 2.299 145 E HA 0.281 4.631 4.350 0.001 0.000 0.265 145 E C -1.181 175.649 176.600 0.383 0.000 0.911 145 E CA -0.972 55.564 56.400 0.226 0.000 0.789 145 E CB 2.144 31.963 29.700 0.198 0.000 1.246 145 E HN 0.432 nan 8.360 nan 0.000 0.427 146 Q N 1.757 121.803 119.800 0.409 0.000 2.274 146 Q HA -0.052 4.289 4.340 0.001 0.000 0.280 146 Q C -1.252 174.928 176.000 0.299 0.000 1.047 146 Q CA 0.016 56.088 55.803 0.448 0.000 0.907 146 Q CB 0.331 29.269 28.738 0.332 0.000 1.171 146 Q HN 0.523 nan 8.270 nan 0.000 0.381 147 Y N 6.320 126.742 120.300 0.203 0.000 2.436 147 Y HA 0.168 4.718 4.550 0.001 0.000 0.336 147 Y C -0.687 175.290 175.900 0.128 0.000 1.049 147 Y CA -0.678 57.509 58.100 0.145 0.000 1.294 147 Y CB 0.445 38.982 38.460 0.128 0.000 1.179 147 Y HN 0.469 nan 8.280 nan 0.000 0.520 148 I N 9.807 129.965 120.570 -0.686 0.000 2.312 148 I HA 0.227 4.397 4.170 0.001 0.000 0.291 148 I C -2.359 173.249 176.117 -0.848 0.000 1.031 148 I CA -2.836 58.156 61.300 -0.515 0.000 1.293 148 I CB 0.765 38.625 38.000 -0.233 0.000 1.403 148 I HN 0.540 nan 8.210 nan 0.000 0.484 149 P HA 0.175 nan 4.420 nan 0.000 0.270 149 P C -0.338 176.887 177.300 -0.125 0.000 1.242 149 P CA 0.360 63.319 63.100 -0.234 0.000 0.768 149 P CB 0.590 32.278 31.700 -0.021 0.000 0.820 150 S N 2.585 118.250 115.700 -0.058 0.000 2.688 150 S HA 0.703 5.174 4.470 0.001 0.000 0.266 150 S C -1.349 173.266 174.600 0.024 0.000 1.061 150 S CA -1.220 56.962 58.200 -0.030 0.000 0.844 150 S CB 1.435 64.591 63.200 -0.074 0.000 1.103 150 S HN 0.537 nan 8.310 nan 0.000 0.471 151 R N -0.823 119.687 120.500 0.016 0.000 2.740 151 R HA 0.855 5.196 4.340 0.001 0.000 0.273 151 R C -3.354 172.955 176.300 0.014 0.000 0.998 151 R CA -2.015 54.102 56.100 0.029 0.000 0.900 151 R CB 1.160 31.477 30.300 0.028 0.000 1.223 151 R HN 0.463 nan 8.270 nan 0.000 0.466 152 P HA 0.108 nan 4.420 nan 0.000 0.274 152 P C -0.297 177.007 177.300 0.007 0.000 1.231 152 P CA -0.405 62.702 63.100 0.012 0.000 0.790 152 P CB 0.669 32.381 31.700 0.021 0.000 0.951 153 L N 1.577 122.800 121.223 0.000 0.000 2.473 153 L HA 0.176 4.516 4.340 0.001 0.000 0.268 153 L C 1.229 178.096 176.870 -0.005 0.000 1.215 153 L CA 0.144 54.978 54.840 -0.009 0.000 0.823 153 L CB -0.155 41.895 42.059 -0.016 0.000 1.099 153 L HN 0.315 nan 8.230 nan 0.000 0.483 154 K N -0.060 120.326 120.400 -0.022 0.000 2.166 154 K HA 0.297 4.618 4.320 0.001 0.000 0.245 154 K C 0.862 177.426 176.600 -0.061 0.000 0.967 154 K CA -0.702 55.570 56.287 -0.024 0.000 0.863 154 K CB 1.678 34.165 32.500 -0.021 0.000 1.107 154 K HN 0.499 nan 8.250 nan 0.000 0.436 155 T N 0.683 115.202 114.554 -0.058 0.000 2.665 155 T HA -0.258 4.093 4.350 0.001 0.000 0.268 155 T C 1.760 176.354 174.700 -0.176 0.000 1.035 155 T CA 1.639 63.678 62.100 -0.102 0.000 1.151 155 T CB -0.115 68.704 68.868 -0.082 0.000 0.862 155 T HN 0.623 nan 8.240 nan 0.000 0.438 156 Q N 0.643 120.358 119.800 -0.142 0.000 2.226 156 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 156 Q C 1.986 177.850 176.000 -0.227 0.000 0.975 156 Q CA 1.223 56.923 55.803 -0.171 0.000 0.866 156 Q CB -0.053 28.621 28.738 -0.107 0.000 0.915 156 Q HN 0.614 nan 8.270 nan 0.000 0.440 157 E N 0.130 120.217 120.200 -0.189 0.000 2.274 157 E HA -0.116 4.235 4.350 0.001 0.000 0.194 157 E C 1.860 178.302 176.600 -0.263 0.000 0.996 157 E CA 0.471 56.763 56.400 -0.179 0.000 0.840 157 E CB 0.037 29.672 29.700 -0.108 0.000 0.772 157 E HN 0.444 nan 8.360 nan 0.000 0.491 158 L N 0.573 121.561 121.223 -0.392 0.000 2.191 158 L HA -0.155 4.185 4.340 0.001 0.000 0.212 158 L C 2.219 178.536 176.870 -0.922 0.000 1.103 158 L CA 1.059 55.563 54.840 -0.561 0.000 0.769 158 L CB -0.345 41.240 42.059 -0.790 0.000 0.908 158 L HN 0.094 nan 8.230 nan 0.000 0.438 159 R N 0.326 120.227 120.500 -0.997 0.000 2.275 159 R HA 0.051 4.392 4.340 0.001 0.000 0.199 159 R C 0.869 176.970 176.300 -0.331 0.000 0.989 159 R CA 0.494 56.019 56.100 -0.957 0.000 1.016 159 R CB -0.344 29.573 30.300 -0.639 0.000 0.918 159 R HN 0.347 nan 8.270 nan 0.000 0.473 160 E N 2.684 122.742 120.200 -0.237 0.000 2.366 160 E HA 0.059 4.409 4.350 0.001 0.000 0.266 160 E C -2.114 174.458 176.600 -0.048 0.000 1.015 160 E CA -1.752 54.577 56.400 -0.118 0.000 0.906 160 E CB 0.070 29.711 29.700 -0.098 0.000 0.979 160 E HN -0.051 nan 8.360 nan 0.000 0.443 161 P HA -0.168 nan 4.420 nan 0.000 0.215 161 P C 1.500 178.870 177.300 0.117 0.000 1.153 161 P CA 0.960 64.036 63.100 -0.040 0.000 0.853 161 P CB 0.272 31.818 31.700 -0.257 0.000 0.788 162 V N -0.662 119.264 119.914 0.021 0.000 2.358 162 V HA -0.192 3.928 4.120 0.001 0.000 0.246 162 V C 2.522 178.608 176.094 -0.014 0.000 1.047 162 V CA 1.479 63.779 62.300 0.000 0.000 1.035 162 V CB -1.181 30.632 31.823 -0.016 0.000 0.658 162 V HN 0.059 nan 8.190 nan 0.000 0.452 163 L N -0.235 120.984 121.223 -0.007 0.000 2.056 163 L HA -0.162 4.178 4.340 0.001 0.000 0.207 163 L C 2.744 179.635 176.870 0.035 0.000 1.078 163 L CA 1.832 56.667 54.840 -0.008 0.000 0.749 163 L CB -0.541 41.503 42.059 -0.025 0.000 0.901 163 L HN 0.387 nan 8.230 nan 0.000 0.433 164 S N -0.422 115.345 115.700 0.112 0.000 2.368 164 S HA -0.200 4.271 4.470 0.001 0.000 0.225 164 S C 2.117 176.780 174.600 0.105 0.000 1.030 164 S CA 1.280 59.653 58.200 0.288 0.000 0.999 164 S CB -0.091 63.402 63.200 0.487 0.000 0.844 164 S HN 0.457 nan 8.310 nan 0.000 0.459 165 A N 1.200 123.968 122.820 -0.086 0.000 1.908 165 A HA 0.127 4.448 4.320 0.001 0.000 0.218 165 A C 2.426 179.830 177.584 -0.301 0.000 1.181 165 A CA 1.940 53.682 52.037 -0.492 0.000 0.627 165 A CB -1.288 17.155 19.000 -0.929 0.000 0.818 165 A HN 0.744 nan 8.150 nan 0.000 0.445 166 A N -0.296 122.425 122.820 -0.165 0.000 1.930 166 A HA 0.002 4.322 4.320 0.001 0.000 0.217 166 A C 2.085 179.604 177.584 -0.109 0.000 1.175 166 A CA 1.366 53.334 52.037 -0.116 0.000 0.627 166 A CB -0.543 18.414 19.000 -0.071 0.000 0.815 166 A HN 0.494 nan 8.150 nan 0.000 0.443 167 I N -0.179 120.347 120.570 -0.075 0.000 2.252 167 I HA -0.258 3.913 4.170 0.001 0.000 0.245 167 I C 2.968 178.996 176.117 -0.149 0.000 1.102 167 I CA 0.994 62.255 61.300 -0.064 0.000 1.385 167 I CB -0.343 37.678 38.000 0.034 0.000 1.064 167 I HN 0.337 nan 8.210 nan 0.000 0.414 168 A N 0.461 123.041 122.820 -0.400 0.000 1.883 168 A HA -0.233 4.088 4.320 0.001 0.000 0.217 168 A C 2.402 179.786 177.584 -0.333 0.000 1.186 168 A CA 2.629 54.192 52.037 -0.791 0.000 0.624 168 A CB -1.196 17.005 19.000 -1.332 0.000 0.822 168 A HN 0.397 nan 8.150 nan 0.000 0.444 169 T N -0.446 113.956 114.554 -0.253 0.000 2.746 169 T HA -0.133 4.218 4.350 0.001 0.000 0.267 169 T C 2.061 176.670 174.700 -0.152 0.000 1.039 169 T CA 1.841 63.832 62.100 -0.182 0.000 1.142 169 T CB -0.172 68.623 68.868 -0.121 0.000 0.866 169 T HN 0.487 nan 8.240 nan 0.000 0.444 170 K N 1.329 121.658 120.400 -0.120 0.000 2.057 170 K HA 0.124 4.445 4.320 0.001 0.000 0.206 170 K C 2.210 178.769 176.600 -0.068 0.000 1.050 170 K CA 1.193 57.439 56.287 -0.069 0.000 0.935 170 K CB -0.527 31.940 32.500 -0.055 0.000 0.715 170 K HN 0.325 nan 8.250 nan 0.000 0.439 171 M N -0.449 119.075 119.600 -0.126 0.000 2.086 171 M HA -0.138 4.342 4.480 0.001 0.000 0.261 171 M C 1.921 178.036 176.300 -0.309 0.000 1.067 171 M CA 1.983 57.164 55.300 -0.198 0.000 1.116 171 M CB -0.215 32.316 32.600 -0.114 0.000 1.348 171 M HN 0.208 nan 8.290 nan 0.000 0.407 172 A N 0.121 122.769 122.820 -0.286 0.000 1.940 172 A HA -0.239 4.081 4.320 0.001 0.000 0.219 172 A C 1.892 179.366 177.584 -0.184 0.000 1.176 172 A CA 1.860 53.628 52.037 -0.449 0.000 0.631 172 A CB -0.821 17.717 19.000 -0.769 0.000 0.814 172 A HN 0.723 nan 8.150 nan 0.000 0.446 173 Q N -1.862 117.869 119.800 -0.115 0.000 2.061 173 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 173 Q C 1.932 177.959 176.000 0.045 0.000 0.984 173 Q CA 1.719 57.500 55.803 -0.037 0.000 0.846 173 Q CB -0.318 28.405 28.738 -0.024 0.000 0.902 173 Q HN 0.730 nan 8.270 nan 0.000 0.421 174 F N 0.677 120.593 119.950 -0.058 0.000 2.126 174 F HA -0.231 4.297 4.527 0.001 0.000 0.299 174 F C 1.939 177.841 175.800 0.170 0.000 1.096 174 F CA 1.753 59.778 58.000 0.042 0.000 1.255 174 F CB -0.078 38.942 39.000 0.032 0.000 0.997 174 F HN 0.199 nan 8.300 nan 0.000 0.479 175 H N -1.764 117.453 119.070 0.245 0.000 2.521 175 H HA -0.039 4.518 4.556 0.001 0.000 0.286 175 H C 2.283 177.647 175.328 0.060 0.000 1.034 175 H CA 0.230 56.371 56.048 0.155 0.000 1.278 175 H CB -0.366 29.508 29.762 0.185 0.000 1.386 175 H HN 0.411 nan 8.280 nan 0.000 0.567 176 G N 0.314 109.186 108.800 0.120 0.000 2.744 176 G HA2 -0.059 3.901 3.960 0.001 0.000 0.211 176 G HA3 -0.059 3.901 3.960 0.001 0.000 0.211 176 G C 0.644 175.528 174.900 -0.026 0.000 1.143 176 G CA -0.123 44.992 45.100 0.026 0.000 0.788 176 G HN 0.090 nan 8.290 nan 0.000 0.534 177 M N 1.258 120.816 119.600 -0.070 0.000 2.200 177 M HA 0.223 4.704 4.480 0.001 0.000 0.355 177 M C 0.003 176.203 176.300 -0.167 0.000 1.283 177 M CA -0.332 54.848 55.300 -0.200 0.000 1.124 177 M CB 0.957 33.312 32.600 -0.407 0.000 1.625 177 M HN 0.158 nan 8.290 nan 0.000 0.463 178 E N 4.221 124.322 120.200 -0.165 0.000 2.130 178 E HA 0.379 4.730 4.350 0.001 0.000 0.284 178 E C -1.221 175.217 176.600 -0.271 0.000 1.018 178 E CA -0.375 55.959 56.400 -0.110 0.000 0.817 178 E CB 0.785 30.428 29.700 -0.095 0.000 1.078 178 E HN 0.473 nan 8.360 nan 0.000 0.396 179 M N 5.063 124.493 119.600 -0.283 0.000 2.591 179 M HA 0.323 4.804 4.480 0.001 0.000 0.306 179 M C -2.300 173.662 176.300 -0.564 0.000 1.190 179 M CA -2.664 52.281 55.300 -0.592 0.000 0.889 179 M CB 1.567 33.584 32.600 -0.972 0.000 1.728 179 M HN 0.350 nan 8.290 nan 0.000 0.458 180 P HA 0.276 nan 4.420 nan 0.000 0.226 180 P C -1.188 175.788 177.300 -0.540 0.000 1.758 180 P CA 0.257 62.975 63.100 -0.636 0.000 0.896 180 P CB -0.527 30.864 31.700 -0.514 0.000 1.784 181 F N -1.476 118.507 119.950 0.055 0.000 2.618 181 F HA 0.412 4.939 4.527 0.001 0.000 0.332 181 F C 1.206 177.042 175.800 0.059 0.000 1.061 181 F CA -1.780 56.284 58.000 0.107 0.000 0.974 181 F CB 0.075 39.197 39.000 0.204 0.000 1.310 181 F HN -0.340 nan 8.300 nan 0.000 0.491 182 T N 1.399 116.131 114.554 0.297 0.000 2.908 182 T HA 0.076 4.426 4.350 0.001 0.000 0.301 182 T C 0.828 175.503 174.700 -0.043 0.000 1.019 182 T CA -0.092 62.085 62.100 0.128 0.000 1.152 182 T CB 0.220 69.234 68.868 0.244 0.000 0.966 182 T HN 0.522 nan 8.240 nan 0.000 0.540 183 K N 2.982 123.233 120.400 -0.248 0.000 2.367 183 K HA 0.144 4.465 4.320 0.001 0.000 0.194 183 K C 0.304 176.761 176.600 -0.238 0.000 1.027 183 K CA -0.006 55.980 56.287 -0.502 0.000 1.075 183 K CB 0.462 32.637 32.500 -0.540 0.000 0.845 183 K HN 0.594 nan 8.250 nan 0.000 0.529 184 E N 2.898 123.028 120.200 -0.116 0.000 2.344 184 E HA 0.047 4.398 4.350 0.001 0.000 0.270 184 E C -2.031 174.433 176.600 -0.225 0.000 1.021 184 E CA -2.068 54.297 56.400 -0.059 0.000 0.887 184 E CB 0.766 30.543 29.700 0.128 0.000 0.997 184 E HN 0.002 nan 8.360 nan 0.000 0.429 185 P HA 0.044 nan 4.420 nan 0.000 0.226 185 P C 0.027 177.238 177.300 -0.148 0.000 1.758 185 P CA 0.052 62.967 63.100 -0.308 0.000 0.896 185 P CB -0.593 30.791 31.700 -0.526 0.000 1.784 186 H N -3.964 115.161 119.070 0.091 0.000 2.555 186 H HA -0.012 4.545 4.556 0.001 0.000 0.269 186 H C 1.765 177.179 175.328 0.144 0.000 0.988 186 H CA -0.273 55.850 56.048 0.126 0.000 1.178 186 H CB -1.070 28.743 29.762 0.085 0.000 1.373 186 H HN 0.212 nan 8.280 nan 0.000 0.588 187 W N 1.312 122.504 121.300 -0.180 0.000 2.318 187 W HA -0.238 4.422 4.660 0.001 0.000 0.313 187 W C 1.889 178.360 176.519 -0.080 0.000 1.221 187 W CA 1.765 59.058 57.345 -0.086 0.000 1.266 187 W CB -0.325 29.016 29.460 -0.198 0.000 1.150 187 W HN 0.332 nan 8.180 nan 0.000 0.496 188 L N -0.218 121.058 121.223 0.088 0.000 1.973 188 L HA -0.080 4.261 4.340 0.001 0.000 0.208 188 L C 2.264 178.937 176.870 -0.328 0.000 1.073 188 L CA 2.133 56.856 54.840 -0.196 0.000 0.746 188 L CB -1.458 40.630 42.059 0.047 0.000 0.891 188 L HN 0.009 nan 8.230 nan 0.000 0.433 189 F N -0.152 119.799 119.950 0.001 0.000 2.367 189 F HA 0.105 4.633 4.527 0.001 0.000 0.298 189 F C 2.370 178.125 175.800 -0.075 0.000 1.094 189 F CA 0.982 58.966 58.000 -0.027 0.000 1.409 189 F CB -1.081 37.932 39.000 0.021 0.000 1.064 189 F HN 0.204 nan 8.300 nan 0.000 0.528 190 G N -0.545 108.305 108.800 0.084 0.000 2.421 190 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 190 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 190 G C 1.726 176.513 174.900 -0.189 0.000 1.171 190 G CA 1.557 46.656 45.100 -0.002 0.000 0.775 190 G HN 0.271 nan 8.290 nan 0.000 0.543 191 T N 1.295 115.606 114.554 -0.405 0.000 2.777 191 T HA -0.048 4.303 4.350 0.001 0.000 0.266 191 T C 2.534 176.746 174.700 -0.814 0.000 1.040 191 T CA 1.256 62.919 62.100 -0.728 0.000 1.141 191 T CB -0.194 68.030 68.868 -1.073 0.000 0.868 191 T HN 0.164 nan 8.240 nan 0.000 0.444 192 M N 0.777 120.047 119.600 -0.550 0.000 2.159 192 M HA -0.087 4.394 4.480 0.001 0.000 0.263 192 M C 2.348 178.577 176.300 -0.118 0.000 1.063 192 M CA 1.553 56.657 55.300 -0.328 0.000 1.110 192 M CB -0.461 32.027 32.600 -0.186 0.000 1.374 192 M HN 0.304 nan 8.290 nan 0.000 0.411 193 E N -0.040 120.115 120.200 -0.075 0.000 2.077 193 E HA -0.218 4.133 4.350 0.001 0.000 0.193 193 E C 2.077 178.661 176.600 -0.027 0.000 0.989 193 E CA 1.093 57.492 56.400 -0.000 0.000 0.800 193 E CB -0.124 29.593 29.700 0.027 0.000 0.746 193 E HN 0.375 nan 8.360 nan 0.000 0.452 194 R N -0.157 120.280 120.500 -0.105 0.000 2.066 194 R HA -0.168 4.173 4.340 0.001 0.000 0.232 194 R C 2.001 178.320 176.300 0.032 0.000 1.131 194 R CA 1.291 57.350 56.100 -0.069 0.000 0.955 194 R CB -0.161 30.061 30.300 -0.130 0.000 0.851 194 R HN 0.171 nan 8.270 nan 0.000 0.432 195 Y N 0.828 121.069 120.300 -0.099 0.000 2.165 195 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 195 Y C 2.163 178.029 175.900 -0.057 0.000 1.155 195 Y CA 0.927 58.967 58.100 -0.101 0.000 1.164 195 Y CB -0.844 37.516 38.460 -0.168 0.000 0.978 195 Y HN 0.134 nan 8.280 nan 0.000 0.513 196 L N 0.034 121.335 121.223 0.131 0.000 2.017 196 L HA -0.234 4.107 4.340 0.001 0.000 0.208 196 L C 2.521 179.424 176.870 0.055 0.000 1.073 196 L CA 1.758 56.648 54.840 0.084 0.000 0.745 196 L CB -0.301 41.813 42.059 0.092 0.000 0.894 196 L HN 0.014 nan 8.230 nan 0.000 0.432 197 K N -0.076 120.352 120.400 0.047 0.000 2.057 197 K HA -0.219 4.101 4.320 0.001 0.000 0.207 197 K C 2.047 178.664 176.600 0.028 0.000 1.049 197 K CA 1.796 58.101 56.287 0.031 0.000 0.931 197 K CB -0.264 32.249 32.500 0.022 0.000 0.714 197 K HN 0.452 nan 8.250 nan 0.000 0.440 198 Q N -0.354 119.470 119.800 0.040 0.000 2.119 198 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 198 Q C 2.162 178.165 176.000 0.004 0.000 0.972 198 Q CA 1.649 57.467 55.803 0.024 0.000 0.847 198 Q CB -0.121 28.640 28.738 0.038 0.000 0.903 198 Q HN 0.338 nan 8.270 nan 0.000 0.433 199 I N 0.588 121.162 120.570 0.008 0.000 2.226 199 I HA -0.305 3.865 4.170 0.001 0.000 0.245 199 I C 2.248 178.365 176.117 0.001 0.000 1.100 199 I CA 1.260 62.556 61.300 -0.006 0.000 1.374 199 I CB -0.199 37.801 38.000 0.001 0.000 1.057 199 I HN 0.225 nan 8.210 nan 0.000 0.413 200 Q N 0.320 120.126 119.800 0.010 0.000 2.181 200 Q HA -0.222 4.118 4.340 0.001 0.000 0.205 200 Q C 1.155 177.158 176.000 0.005 0.000 0.980 200 Q CA 1.359 57.167 55.803 0.009 0.000 0.862 200 Q CB -0.056 28.690 28.738 0.013 0.000 0.905 200 Q HN 0.469 nan 8.270 nan 0.000 0.429 201 D N -0.172 120.230 120.400 0.004 0.000 2.340 201 D HA 0.068 4.708 4.640 0.001 0.000 0.220 201 D C 0.006 176.304 176.300 -0.003 0.000 1.039 201 D CA 0.210 54.211 54.000 0.001 0.000 0.866 201 D CB 0.158 40.959 40.800 0.003 0.000 0.913 201 D HN 0.184 nan 8.370 nan 0.000 0.523 202 L N 2.672 123.891 121.223 -0.007 0.000 2.485 202 L HA 0.117 4.457 4.340 0.001 0.000 0.275 202 L C -1.693 175.173 176.870 -0.006 0.000 1.207 202 L CA -1.283 53.550 54.840 -0.011 0.000 0.855 202 L CB -0.054 41.995 42.059 -0.016 0.000 1.114 202 L HN -0.133 nan 8.230 nan 0.000 0.485 203 P HA 0.207 nan 4.420 nan 0.000 0.271 203 P C -2.498 174.803 177.300 0.000 0.000 1.216 203 P CA -1.181 61.918 63.100 -0.002 0.000 0.776 203 P CB -0.185 31.514 31.700 -0.002 0.000 0.881 204 P HA 0.054 nan 4.420 nan 0.000 0.266 204 P C 0.991 178.294 177.300 0.006 0.000 1.195 204 P CA 0.157 63.260 63.100 0.005 0.000 0.768 204 P CB 0.242 31.945 31.700 0.004 0.000 0.838 205 T N -1.777 112.783 114.554 0.010 0.000 2.990 205 T HA 0.327 4.677 4.350 0.001 0.000 0.249 205 T C 1.286 175.993 174.700 0.012 0.000 1.039 205 T CA 0.614 62.721 62.100 0.012 0.000 1.036 205 T CB -0.158 68.721 68.868 0.017 0.000 0.994 205 T HN 0.579 nan 8.240 nan 0.000 0.489 206 G N 1.362 110.169 108.800 0.012 0.000 2.253 206 G HA2 -0.141 3.819 3.960 0.001 0.000 0.209 206 G HA3 -0.141 3.819 3.960 0.001 0.000 0.209 206 G C -0.069 174.839 174.900 0.013 0.000 0.997 206 G CA -0.234 44.872 45.100 0.011 0.000 0.640 206 G HN 0.584 nan 8.290 nan 0.000 0.496 207 L N 2.428 123.663 121.223 0.019 0.000 2.462 207 L HA 0.263 4.603 4.340 0.001 0.000 0.272 207 L C -0.115 176.767 176.870 0.020 0.000 1.166 207 L CA -0.859 53.995 54.840 0.024 0.000 0.880 207 L CB 0.787 42.868 42.059 0.037 0.000 1.142 207 L HN 0.097 nan 8.230 nan 0.000 0.473 208 P HA 0.045 nan 4.420 nan 0.000 0.240 208 P C 0.078 177.386 177.300 0.012 0.000 1.190 208 P CA 0.159 63.266 63.100 0.012 0.000 0.781 208 P CB 0.422 32.126 31.700 0.008 0.000 0.931 209 E N 0.328 120.541 120.200 0.021 0.000 2.404 209 E HA 0.171 4.522 4.350 0.001 0.000 0.261 209 E C 0.344 176.953 176.600 0.015 0.000 1.074 209 E CA -0.267 56.146 56.400 0.022 0.000 0.917 209 E CB -0.004 29.719 29.700 0.039 0.000 0.965 209 E HN -0.049 nan 8.360 nan 0.000 0.433 210 M N 3.296 122.898 119.600 0.004 0.000 2.261 210 M HA -0.076 4.405 4.480 0.001 0.000 0.350 210 M C 0.024 176.328 176.300 0.006 0.000 1.343 210 M CA 0.368 55.663 55.300 -0.009 0.000 1.003 210 M CB 0.166 32.745 32.600 -0.036 0.000 1.848 210 M HN 0.340 nan 8.290 nan 0.000 0.456 211 N N 4.330 123.032 118.700 0.004 0.000 2.412 211 N HA -0.035 4.706 4.740 0.001 0.000 0.254 211 N C 0.628 176.149 175.510 0.019 0.000 1.232 211 N CA 0.209 53.268 53.050 0.016 0.000 0.880 211 N CB 0.506 38.996 38.487 0.005 0.000 1.076 211 N HN 0.851 nan 8.380 nan 0.000 0.458 212 L N 3.782 125.039 121.223 0.057 0.000 2.191 212 L HA -0.167 4.173 4.340 0.001 0.000 0.212 212 L C 2.191 179.064 176.870 0.004 0.000 1.103 212 L CA 0.687 55.588 54.840 0.102 0.000 0.769 212 L CB -0.167 42.006 42.059 0.190 0.000 0.908 212 L HN 0.607 nan 8.230 nan 0.000 0.438 213 L N -0.277 120.926 121.223 -0.033 0.000 2.079 213 L HA -0.233 4.108 4.340 0.001 0.000 0.210 213 L C 2.584 179.429 176.870 -0.040 0.000 1.081 213 L CA 1.307 56.110 54.840 -0.061 0.000 0.752 213 L CB -0.394 41.648 42.059 -0.027 0.000 0.896 213 L HN 0.283 nan 8.230 nan 0.000 0.433 214 E N 0.290 120.469 120.200 -0.035 0.000 2.086 214 E HA -0.192 4.158 4.350 0.001 0.000 0.190 214 E C 2.206 178.747 176.600 -0.097 0.000 0.975 214 E CA 0.873 57.245 56.400 -0.048 0.000 0.813 214 E CB -0.136 29.540 29.700 -0.039 0.000 0.768 214 E HN 0.264 nan 8.360 nan 0.000 0.457 215 M N -0.792 118.725 119.600 -0.139 0.000 2.149 215 M HA -0.186 4.294 4.480 0.001 0.000 0.261 215 M C 0.688 176.691 176.300 -0.495 0.000 1.064 215 M CA 1.618 56.729 55.300 -0.316 0.000 1.102 215 M CB -0.002 32.374 32.600 -0.373 0.000 1.369 215 M HN 0.189 nan 8.290 nan 0.000 0.408 216 Y N -0.183 120.036 120.300 -0.137 0.000 2.507 216 Y HA 0.293 4.844 4.550 0.001 0.000 0.254 216 Y C 0.878 176.749 175.900 -0.048 0.000 1.171 216 Y CA -0.185 57.834 58.100 -0.134 0.000 1.238 216 Y CB 0.235 38.581 38.460 -0.190 0.000 1.148 216 Y HN 0.149 nan 8.280 nan 0.000 0.525 217 S N 0.877 116.591 115.700 0.024 0.000 3.550 217 S HA -0.224 4.247 4.470 0.001 0.000 0.372 217 S C 1.176 175.856 174.600 0.133 0.000 0.966 217 S CA 0.483 58.719 58.200 0.060 0.000 1.229 217 S CB -1.643 61.592 63.200 0.057 0.000 0.917 217 S HN 0.516 nan 8.310 nan 0.000 0.496 218 L N -0.001 121.265 121.223 0.071 0.000 2.156 218 L HA -0.084 4.257 4.340 0.001 0.000 0.208 218 L C 2.440 179.448 176.870 0.230 0.000 1.095 218 L CA 1.719 56.630 54.840 0.118 0.000 0.770 218 L CB -0.350 41.597 42.059 -0.186 0.000 0.914 218 L HN 0.424 nan 8.230 nan 0.000 0.439 219 K N 0.354 120.831 120.400 0.129 0.000 2.057 219 K HA -0.193 4.127 4.320 0.001 0.000 0.207 219 K C 1.643 178.311 176.600 0.113 0.000 1.049 219 K CA 1.731 58.089 56.287 0.118 0.000 0.931 219 K CB 0.072 32.615 32.500 0.071 0.000 0.714 219 K HN 0.181 nan 8.250 nan 0.000 0.440 220 D N 0.430 120.894 120.400 0.106 0.000 2.117 220 D HA -0.155 4.486 4.640 0.001 0.000 0.198 220 D C 1.818 178.191 176.300 0.121 0.000 0.982 220 D CA 1.073 55.130 54.000 0.095 0.000 0.828 220 D CB -0.155 40.698 40.800 0.088 0.000 0.967 220 D HN 0.275 nan 8.370 nan 0.000 0.464 221 E N 0.431 120.748 120.200 0.196 0.000 2.153 221 E HA -0.107 4.243 4.350 0.001 0.000 0.194 221 E C 2.005 178.621 176.600 0.026 0.000 0.988 221 E CA 0.499 57.035 56.400 0.227 0.000 0.811 221 E CB -0.267 29.696 29.700 0.438 0.000 0.746 221 E HN 0.217 nan 8.360 nan 0.000 0.466 222 M N -0.885 118.715 119.600 0.000 0.000 2.149 222 M HA -0.103 4.377 4.480 0.001 0.000 0.261 222 M C 1.986 178.254 176.300 -0.053 0.000 1.064 222 M CA 2.016 57.195 55.300 -0.202 0.000 1.102 222 M CB -0.313 32.298 32.600 0.018 0.000 1.369 222 M HN 0.260 nan 8.290 nan 0.000 0.408 223 G N 0.149 108.941 108.800 -0.014 0.000 2.408 223 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 223 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 223 G C 1.211 176.083 174.900 -0.046 0.000 1.150 223 G CA 0.828 45.902 45.100 -0.043 0.000 0.776 223 G HN 0.440 nan 8.290 nan 0.000 0.542 224 N N 0.368 119.069 118.700 0.001 0.000 2.120 224 N HA -0.088 4.653 4.740 0.001 0.000 0.188 224 N C 2.064 177.575 175.510 0.001 0.000 1.024 224 N CA 0.922 53.985 53.050 0.022 0.000 0.852 224 N CB -0.472 38.070 38.487 0.092 0.000 1.003 224 N HN 0.274 nan 8.380 nan 0.000 0.424 225 L N 1.865 123.086 121.223 -0.003 0.000 2.046 225 L HA -0.066 4.275 4.340 0.001 0.000 0.208 225 L C 2.414 179.287 176.870 0.005 0.000 1.077 225 L CA 1.547 56.397 54.840 0.016 0.000 0.747 225 L CB -0.525 41.494 42.059 -0.067 0.000 0.896 225 L HN 0.061 nan 8.230 nan 0.000 0.432 226 R N -0.715 119.726 120.500 -0.098 0.000 2.091 226 R HA -0.186 4.155 4.340 0.001 0.000 0.238 226 R C 2.339 178.467 176.300 -0.286 0.000 1.136 226 R CA 1.896 57.709 56.100 -0.478 0.000 0.959 226 R CB -0.083 29.767 30.300 -0.751 0.000 0.856 226 R HN 0.248 nan 8.270 nan 0.000 0.437 227 K N 0.600 120.896 120.400 -0.174 0.000 2.057 227 K HA -0.127 4.194 4.320 0.001 0.000 0.207 227 K C 2.033 178.571 176.600 -0.103 0.000 1.049 227 K CA 1.236 57.451 56.287 -0.120 0.000 0.931 227 K CB -0.892 31.563 32.500 -0.074 0.000 0.714 227 K HN 0.265 nan 8.250 nan 0.000 0.440 228 L N 0.853 122.022 121.223 -0.091 0.000 2.012 228 L HA -0.058 4.283 4.340 0.001 0.000 0.210 228 L C 2.104 178.886 176.870 -0.146 0.000 1.073 228 L CA 1.806 56.590 54.840 -0.094 0.000 0.748 228 L CB -0.452 41.559 42.059 -0.081 0.000 0.891 228 L HN 0.191 nan 8.230 nan 0.000 0.431 229 L N -1.002 120.097 121.223 -0.206 0.000 2.217 229 L HA -0.139 4.202 4.340 0.001 0.000 0.211 229 L C 2.425 179.179 176.870 -0.193 0.000 1.107 229 L CA 0.990 55.628 54.840 -0.338 0.000 0.783 229 L CB -0.618 41.171 42.059 -0.450 0.000 0.919 229 L HN 0.359 nan 8.230 nan 0.000 0.442 230 E N 0.098 120.205 120.200 -0.156 0.000 2.204 230 E HA -0.178 4.173 4.350 0.001 0.000 0.195 230 E C 2.103 178.673 176.600 -0.051 0.000 0.990 230 E CA 1.416 57.758 56.400 -0.098 0.000 0.821 230 E CB 0.007 29.641 29.700 -0.111 0.000 0.750 230 E HN 0.466 nan 8.360 nan 0.000 0.477 231 S N -0.254 115.413 115.700 -0.055 0.000 2.603 231 S HA 0.007 4.477 4.470 0.001 0.000 0.220 231 S C 0.605 175.203 174.600 -0.004 0.000 0.967 231 S CA -0.034 58.150 58.200 -0.026 0.000 0.920 231 S CB 0.296 63.478 63.200 -0.030 0.000 0.773 231 S HN -0.110 nan 8.310 nan 0.000 0.529 232 T N 4.498 119.055 114.554 0.005 0.000 2.977 232 T HA 0.460 4.811 4.350 0.001 0.000 0.346 232 T C -2.982 171.801 174.700 0.138 0.000 1.140 232 T CA -1.335 60.804 62.100 0.066 0.000 1.040 232 T CB 1.397 70.296 68.868 0.051 0.000 1.046 232 T HN 0.113 nan 8.240 nan 0.000 0.494 233 P HA 0.319 nan 4.420 nan 0.000 0.268 233 P C -0.549 176.813 177.300 0.103 0.000 1.204 233 P CA -0.101 63.059 63.100 0.100 0.000 0.768 233 P CB 0.604 32.348 31.700 0.073 0.000 0.842 234 S N 3.216 118.968 115.700 0.087 0.000 2.668 234 S HA 0.478 4.948 4.470 0.001 0.000 0.277 234 S C -2.891 171.769 174.600 0.099 0.000 1.170 234 S CA -1.639 56.561 58.200 -0.000 0.000 0.994 234 S CB 0.860 63.851 63.200 -0.348 0.000 1.051 234 S HN 0.176 nan 8.310 nan 0.000 0.484 235 P HA 0.129 nan 4.420 nan 0.000 0.268 235 P C -0.585 176.732 177.300 0.029 0.000 1.205 235 P CA -0.257 62.880 63.100 0.061 0.000 0.771 235 P CB 0.488 32.220 31.700 0.053 0.000 0.858 236 V N 4.187 124.108 119.914 0.012 0.000 2.432 236 V HA 0.280 4.401 4.120 0.001 0.000 0.271 236 V C 0.891 177.008 176.094 0.038 0.000 1.046 236 V CA -0.058 62.207 62.300 -0.059 0.000 0.945 236 V CB 0.895 32.660 31.823 -0.097 0.000 0.992 236 V HN 0.535 nan 8.190 nan 0.000 0.471 237 V N 2.417 122.324 119.914 -0.011 0.000 3.181 237 V HA 0.635 4.755 4.120 0.001 0.000 0.308 237 V C -0.778 175.212 176.094 -0.173 0.000 1.214 237 V CA -1.169 61.129 62.300 -0.002 0.000 1.053 237 V CB 2.035 33.766 31.823 -0.154 0.000 1.069 237 V HN 0.508 nan 8.190 nan 0.000 0.441 238 F N 2.456 122.122 119.950 -0.474 0.000 2.494 238 F HA 0.593 5.120 4.527 0.001 0.000 0.369 238 F C 0.274 176.010 175.800 -0.107 0.000 1.098 238 F CA -0.381 57.230 58.000 -0.648 0.000 1.154 238 F CB -0.307 38.236 39.000 -0.760 0.000 1.103 238 F HN 0.710 nan 8.300 nan 0.000 0.549 239 C N 6.367 125.254 119.300 -0.688 0.000 2.366 239 C HA 0.196 4.656 4.460 0.001 0.000 0.345 239 C C 1.834 176.591 174.990 -0.389 0.000 1.209 239 C CA -0.555 58.272 59.018 -0.319 0.000 2.050 239 C CB 1.098 28.622 27.740 -0.359 0.000 2.359 239 C HN 0.891 nan 8.230 nan 0.000 0.527 240 H N 2.069 120.941 119.070 -0.330 0.000 2.333 240 H HA -0.049 4.508 4.556 0.001 0.000 0.302 240 H C 0.872 176.080 175.328 -0.200 0.000 1.075 240 H CA 2.188 57.974 56.048 -0.437 0.000 1.348 240 H CB 0.208 29.539 29.762 -0.719 0.000 1.393 240 H HN 0.818 nan 8.280 nan 0.000 0.509 241 N N 0.417 119.148 118.700 0.053 0.000 2.965 241 N HA -0.196 4.544 4.740 0.001 0.000 0.232 241 N C -0.684 175.042 175.510 0.360 0.000 0.913 241 N CA 1.407 54.529 53.050 0.120 0.000 0.981 241 N CB -1.411 36.873 38.487 -0.339 0.000 1.077 241 N HN 0.537 nan 8.380 nan 0.000 0.589 242 D N 0.311 121.004 120.400 0.489 0.000 3.256 242 D HA 0.256 4.896 4.640 0.001 0.000 0.332 242 D C -0.441 175.956 176.300 0.161 0.000 1.327 242 D CA -0.262 53.940 54.000 0.336 0.000 0.735 242 D CB -0.296 40.706 40.800 0.337 0.000 1.280 242 D HN 0.225 nan 8.370 nan 0.000 0.572 243 I N 2.681 123.251 120.570 -0.001 0.000 2.270 243 I HA 0.084 4.255 4.170 0.001 0.000 0.294 243 I C 0.657 176.829 176.117 0.091 0.000 1.164 243 I CA -0.116 61.081 61.300 -0.172 0.000 1.680 243 I CB -0.344 37.492 38.000 -0.273 0.000 1.494 243 I HN 0.184 nan 8.210 nan 0.000 0.767 244 Q N 2.883 122.709 119.800 0.044 0.000 2.193 244 Q HA 0.246 4.586 4.340 0.001 0.000 0.246 244 Q C 1.162 177.209 176.000 0.078 0.000 0.959 244 Q CA -0.818 55.044 55.803 0.098 0.000 0.904 244 Q CB 0.992 29.770 28.738 0.066 0.000 1.238 244 Q HN 0.354 nan 8.270 nan 0.000 0.469 245 E N 1.427 121.684 120.200 0.095 0.000 2.130 245 E HA -0.231 4.120 4.350 0.001 0.000 0.196 245 E C 1.441 178.064 176.600 0.039 0.000 0.998 245 E CA 1.833 58.267 56.400 0.056 0.000 0.806 245 E CB -0.845 28.875 29.700 0.033 0.000 0.738 245 E HN 0.901 nan 8.360 nan 0.000 0.459 246 G N 0.961 109.793 108.800 0.053 0.000 2.509 246 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 246 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 246 G C 1.247 176.152 174.900 0.008 0.000 1.124 246 G CA 0.416 45.536 45.100 0.033 0.000 0.776 246 G HN 0.184 nan 8.290 nan 0.000 0.547 247 N N 0.014 118.712 118.700 -0.003 0.000 2.203 247 N HA 0.201 4.941 4.740 0.001 0.000 0.207 247 N C -0.143 175.337 175.510 -0.050 0.000 1.130 247 N CA -0.017 53.020 53.050 -0.021 0.000 0.861 247 N CB 0.850 39.337 38.487 -0.000 0.000 1.005 247 N HN 0.258 nan 8.380 nan 0.000 0.507 248 I N 1.767 122.315 120.570 -0.036 0.000 2.354 248 I HA 0.260 4.431 4.170 0.001 0.000 0.286 248 I C -0.366 175.740 176.117 -0.019 0.000 1.007 248 I CA -0.478 60.799 61.300 -0.039 0.000 1.167 248 I CB 1.303 39.282 38.000 -0.035 0.000 1.320 248 I HN -0.302 nan 8.210 nan 0.000 0.458 249 L N 6.581 127.794 121.223 -0.017 0.000 2.275 249 L HA 0.395 4.736 4.340 0.001 0.000 0.288 249 L C -0.361 176.499 176.870 -0.017 0.000 1.046 249 L CA -0.795 54.036 54.840 -0.015 0.000 0.805 249 L CB 1.472 43.518 42.059 -0.021 0.000 1.193 249 L HN 0.444 nan 8.230 nan 0.000 0.426 250 L N 5.319 126.533 121.223 -0.015 0.000 2.261 250 L HA 0.351 4.691 4.340 0.001 0.000 0.289 250 L C -0.226 176.633 176.870 -0.017 0.000 1.059 250 L CA 0.112 54.942 54.840 -0.015 0.000 0.816 250 L CB 0.574 42.626 42.059 -0.012 0.000 1.191 250 L HN 0.398 nan 8.230 nan 0.000 0.431 251 L N 4.712 125.923 121.223 -0.019 0.000 2.416 251 L HA 0.190 4.531 4.340 0.001 0.000 0.272 251 L C 1.424 178.286 176.870 -0.013 0.000 1.161 251 L CA -0.129 54.697 54.840 -0.023 0.000 0.845 251 L CB 0.851 42.899 42.059 -0.020 0.000 1.119 251 L HN 0.743 nan 8.230 nan 0.000 0.464 252 S N 0.860 116.553 115.700 -0.012 0.000 2.436 252 S HA -0.037 4.433 4.470 0.001 0.000 0.228 252 S C 0.468 175.070 174.600 0.003 0.000 1.014 252 S CA 0.871 59.072 58.200 0.002 0.000 0.950 252 S CB -0.056 63.153 63.200 0.014 0.000 0.784 252 S HN 0.629 nan 8.310 nan 0.000 0.504 253 E N 1.972 122.172 120.200 -0.001 0.000 3.406 253 E HA 0.226 4.577 4.350 0.001 0.000 0.210 253 E C -2.402 174.198 176.600 -0.000 0.000 1.167 253 E CA -1.298 55.104 56.400 0.003 0.000 1.132 253 E CB 0.560 30.265 29.700 0.009 0.000 1.309 253 E HN 0.357 nan 8.360 nan 0.000 0.424 259 S N 1.382 117.071 115.700 -0.018 0.000 2.526 259 S HA 0.391 4.862 4.470 0.001 0.000 0.220 259 S C 0.594 175.184 174.600 -0.018 0.000 1.017 259 S CA -0.187 58.002 58.200 -0.017 0.000 0.930 259 S CB 0.551 63.738 63.200 -0.021 0.000 0.856 259 S HN 0.344 nan 8.310 nan 0.000 0.497 260 L N 1.340 122.553 121.223 -0.017 0.000 2.371 260 L HA 0.683 5.024 4.340 0.001 0.000 0.262 260 L C -0.807 176.061 176.870 -0.003 0.000 1.006 260 L CA -0.735 54.096 54.840 -0.016 0.000 0.818 260 L CB 2.237 44.281 42.059 -0.025 0.000 1.354 260 L HN 0.196 nan 8.230 nan 0.000 0.415 261 M N 2.593 122.196 119.600 0.004 0.000 2.393 261 M HA 0.527 5.008 4.480 0.001 0.000 0.299 261 M C -1.627 174.699 176.300 0.044 0.000 1.103 261 M CA -0.541 54.781 55.300 0.036 0.000 0.910 261 M CB 2.088 34.710 32.600 0.036 0.000 1.659 261 M HN 0.458 nan 8.290 nan 0.000 0.445 262 L N 5.044 126.329 121.223 0.102 0.000 2.395 262 L HA 0.676 5.017 4.340 0.001 0.000 0.269 262 L C -0.142 176.839 176.870 0.185 0.000 1.133 262 L CA -0.770 54.135 54.840 0.108 0.000 0.812 262 L CB 1.069 43.198 42.059 0.117 0.000 1.125 262 L HN 0.625 nan 8.230 nan 0.000 0.452 263 V N -1.835 118.091 119.914 0.020 0.000 3.156 263 V HA 0.635 4.756 4.120 0.001 0.000 0.311 263 V C -0.719 175.150 176.094 -0.375 0.000 1.208 263 V CA -0.847 61.286 62.300 -0.279 0.000 1.063 263 V CB 1.741 33.482 31.823 -0.137 0.000 1.098 263 V HN 0.812 nan 8.190 nan 0.000 0.452 264 D N -0.045 119.960 120.400 -0.659 0.000 3.916 264 D HA -0.163 4.477 4.640 0.001 0.000 0.250 264 D C -0.707 175.356 176.300 -0.395 0.000 1.058 264 D CA 0.530 54.312 54.000 -0.362 0.000 1.130 264 D CB -1.054 39.714 40.800 -0.053 0.000 0.913 264 D HN 0.656 nan 8.370 nan 0.000 0.418 265 F N 1.533 121.496 119.950 0.021 0.000 2.668 265 F HA 0.235 4.762 4.527 0.001 0.000 0.297 265 F C 2.098 177.842 175.800 -0.094 0.000 1.124 265 F CA 0.005 57.952 58.000 -0.089 0.000 1.353 265 F CB -0.113 38.949 39.000 0.104 0.000 0.992 265 F HN 0.361 nan 8.300 nan 0.000 0.524 266 E N 0.304 120.471 120.200 -0.055 0.000 2.130 266 E HA -0.254 4.097 4.350 0.001 0.000 0.196 266 E C 0.887 177.322 176.600 -0.276 0.000 0.998 266 E CA 1.886 58.136 56.400 -0.250 0.000 0.806 266 E CB -0.099 29.271 29.700 -0.550 0.000 0.738 266 E HN 0.534 nan 8.360 nan 0.000 0.459 267 Y N 0.056 120.416 120.300 0.099 0.000 2.458 267 Y HA 0.291 4.842 4.550 0.001 0.000 0.256 267 Y C 0.576 176.361 175.900 -0.193 0.000 1.159 267 Y CA -0.370 57.814 58.100 0.140 0.000 1.261 267 Y CB 0.644 39.273 38.460 0.280 0.000 1.119 267 Y HN -0.168 nan 8.280 nan 0.000 0.524 268 S N 1.220 116.840 115.700 -0.133 0.000 2.562 268 S HA 0.433 4.904 4.470 0.001 0.000 0.281 268 S C 0.305 174.597 174.600 -0.513 0.000 1.333 268 S CA -0.055 57.907 58.200 -0.396 0.000 1.052 268 S CB 0.668 63.739 63.200 -0.216 0.000 0.884 268 S HN 0.418 nan 8.310 nan 0.000 0.506 269 S N 1.345 116.552 115.700 -0.822 0.000 2.611 269 S HA 0.397 4.867 4.470 0.001 0.000 0.270 269 S C -1.556 172.707 174.600 -0.563 0.000 1.131 269 S CA -1.029 56.837 58.200 -0.555 0.000 0.826 269 S CB -0.001 62.740 63.200 -0.766 0.000 1.095 269 S HN 0.469 nan 8.310 nan 0.000 0.461 270 Y N 2.013 122.228 120.300 -0.141 0.000 2.544 270 Y HA 0.551 5.101 4.550 0.001 0.000 0.330 270 Y C 0.916 176.609 175.900 -0.345 0.000 1.136 270 Y CA 1.321 59.326 58.100 -0.158 0.000 1.417 270 Y CB 0.548 38.985 38.460 -0.039 0.000 1.229 270 Y HN 0.925 nan 8.280 nan 0.000 0.532 271 N N 0.957 119.490 118.700 -0.277 0.000 3.116 271 N HA 0.236 4.976 4.740 0.001 0.000 0.244 271 N C -1.982 173.293 175.510 -0.392 0.000 1.485 271 N CA -1.016 51.792 53.050 -0.403 0.000 0.884 271 N CB 0.593 38.792 38.487 -0.480 0.000 1.415 271 N HN 0.246 nan 8.380 nan 0.000 0.524 272 Y N 1.698 121.930 120.300 -0.114 0.000 2.526 272 Y HA 0.126 4.676 4.550 0.001 0.000 0.330 272 Y C 1.943 177.681 175.900 -0.270 0.000 1.156 272 Y CA 0.174 58.143 58.100 -0.219 0.000 1.419 272 Y CB 0.566 38.802 38.460 -0.373 0.000 1.250 272 Y HN 0.506 nan 8.280 nan 0.000 0.540 273 R N 1.031 121.431 120.500 -0.166 0.000 2.127 273 R HA -0.137 4.203 4.340 0.001 0.000 0.238 273 R C 2.016 178.216 176.300 -0.166 0.000 1.134 273 R CA 1.475 57.445 56.100 -0.216 0.000 0.975 273 R CB -0.988 29.223 30.300 -0.148 0.000 0.865 273 R HN 0.865 nan 8.270 nan 0.000 0.447 274 G N 0.622 109.253 108.800 -0.282 0.000 2.450 274 G HA2 -0.313 3.648 3.960 0.001 0.000 0.220 274 G HA3 -0.313 3.648 3.960 0.001 0.000 0.220 274 G C 1.204 176.059 174.900 -0.074 0.000 1.130 274 G CA 0.618 45.564 45.100 -0.256 0.000 0.760 274 G HN 0.404 nan 8.290 nan 0.000 0.557 275 F N 1.396 121.273 119.950 -0.121 0.000 2.134 275 F HA -0.036 4.492 4.527 0.001 0.000 0.299 275 F C 2.252 178.015 175.800 -0.062 0.000 1.097 275 F CA 1.791 59.798 58.000 0.012 0.000 1.264 275 F CB -0.008 39.037 39.000 0.075 0.000 1.001 275 F HN 0.099 nan 8.300 nan 0.000 0.479 276 D N 0.452 120.893 120.400 0.070 0.000 2.117 276 D HA -0.163 4.478 4.640 0.001 0.000 0.197 276 D C 2.302 178.508 176.300 -0.157 0.000 0.987 276 D CA 1.637 55.652 54.000 0.025 0.000 0.829 276 D CB -0.240 40.691 40.800 0.217 0.000 0.961 276 D HN 0.374 nan 8.370 nan 0.000 0.460 277 I N 0.069 120.490 120.570 -0.248 0.000 2.202 277 I HA -0.117 4.053 4.170 0.001 0.000 0.242 277 I C 2.529 178.131 176.117 -0.859 0.000 1.091 277 I CA 1.242 62.195 61.300 -0.578 0.000 1.368 277 I CB -0.515 37.113 38.000 -0.620 0.000 1.058 277 I HN 0.025 nan 8.210 nan 0.000 0.410 278 G N 0.702 109.157 108.800 -0.575 0.000 2.418 278 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 278 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 278 G C 1.385 176.063 174.900 -0.371 0.000 1.158 278 G CA 1.247 46.090 45.100 -0.428 0.000 0.771 278 G HN 0.373 nan 8.290 nan 0.000 0.545 279 N N 0.133 118.552 118.700 -0.468 0.000 2.069 279 N HA -0.191 4.549 4.740 0.001 0.000 0.191 279 N C 1.979 177.395 175.510 -0.156 0.000 1.031 279 N CA 1.838 54.670 53.050 -0.365 0.000 0.852 279 N CB -0.433 37.743 38.487 -0.519 0.000 1.018 279 N HN 0.467 nan 8.380 nan 0.000 0.423 280 H N -0.830 118.079 119.070 -0.268 0.000 2.352 280 H HA -0.092 4.464 4.556 0.001 0.000 0.299 280 H C 1.386 176.690 175.328 -0.039 0.000 1.097 280 H CA 2.006 57.966 56.048 -0.147 0.000 1.311 280 H CB -0.441 29.183 29.762 -0.230 0.000 1.377 280 H HN 0.206 nan 8.280 nan 0.000 0.504 281 F N -0.004 119.585 119.950 -0.601 0.000 2.134 281 F HA -0.173 4.355 4.527 0.001 0.000 0.299 281 F C 2.919 178.299 175.800 -0.699 0.000 1.097 281 F CA 0.777 58.151 58.000 -1.043 0.000 1.264 281 F CB -1.409 36.943 39.000 -1.080 0.000 1.001 281 F HN 0.304 nan 8.300 nan 0.000 0.479 282 C N 0.059 119.328 119.300 -0.051 0.000 2.411 282 C HA -0.152 4.309 4.460 0.001 0.000 0.279 282 C C 2.577 177.706 174.990 0.231 0.000 1.288 282 C CA 0.737 59.865 59.018 0.183 0.000 1.764 282 C CB -0.844 26.977 27.740 0.135 0.000 1.974 282 C HN 0.372 nan 8.230 nan 0.000 0.498 283 E N -0.417 119.876 120.200 0.156 0.000 2.338 283 E HA -0.154 4.197 4.350 0.001 0.000 0.197 283 E C 1.645 178.354 176.600 0.181 0.000 1.007 283 E CA 0.806 57.338 56.400 0.221 0.000 0.849 283 E CB -0.227 29.556 29.700 0.139 0.000 0.774 283 E HN 0.799 nan 8.360 nan 0.000 0.506 284 W N 0.354 121.523 121.300 -0.220 0.000 2.421 284 W HA -0.100 4.560 4.660 0.000 0.000 0.270 284 W C 2.083 178.470 176.519 -0.219 0.000 1.233 284 W CA 0.395 57.597 57.345 -0.238 0.000 1.226 284 W CB -0.719 28.549 29.460 -0.322 0.000 1.121 284 W HN -0.104 nan 8.180 nan 0.000 0.579 285 V N -1.625 118.256 119.914 -0.055 0.000 2.788 285 V HA -0.102 4.019 4.120 0.001 0.000 0.251 285 V C -0.180 175.637 176.094 -0.461 0.000 1.068 285 V CA 0.914 62.999 62.300 -0.358 0.000 1.090 285 V CB -0.800 30.611 31.823 -0.687 0.000 0.710 285 V HN -0.112 nan 8.190 nan 0.000 0.467 286 Y N -0.109 120.194 120.300 0.004 0.000 2.335 286 Y HA 0.617 5.167 4.550 0.001 0.000 0.338 286 Y C -0.229 175.414 175.900 -0.428 0.000 0.977 286 Y CA -1.628 56.384 58.100 -0.146 0.000 1.114 286 Y CB 1.115 39.507 38.460 -0.114 0.000 1.182 286 Y HN -0.086 nan 8.280 nan 0.000 0.463 287 D N 2.183 122.455 120.400 -0.215 0.000 2.425 287 D HA 0.177 4.818 4.640 0.001 0.000 0.240 287 D C -0.782 175.421 176.300 -0.162 0.000 1.080 287 D CA -0.543 53.333 54.000 -0.207 0.000 0.836 287 D CB 0.810 41.587 40.800 -0.039 0.000 1.125 287 D HN 0.494 nan 8.370 nan 0.000 0.525 288 Y N 1.394 121.818 120.300 0.206 0.000 2.532 288 Y HA 0.087 4.637 4.550 0.001 0.000 0.283 288 Y C 2.042 178.069 175.900 0.211 0.000 1.181 288 Y CA 0.038 58.275 58.100 0.228 0.000 1.256 288 Y CB 0.285 38.782 38.460 0.061 0.000 1.112 288 Y HN 0.366 nan 8.280 nan 0.000 0.521 289 T N -4.793 109.917 114.554 0.259 0.000 3.092 289 T HA 0.086 4.437 4.350 0.001 0.000 0.258 289 T C 0.255 175.090 174.700 0.225 0.000 1.031 289 T CA -0.262 61.962 62.100 0.207 0.000 0.925 289 T CB -0.665 68.282 68.868 0.131 0.000 1.036 289 T HN 0.219 nan 8.240 nan 0.000 0.544 290 H N 1.647 120.810 119.070 0.155 0.000 3.001 290 H HA 0.214 4.771 4.556 0.001 0.000 0.334 290 H C 0.925 176.370 175.328 0.196 0.000 1.034 290 H CA 0.821 56.934 56.048 0.107 0.000 1.420 290 H CB 0.928 30.705 29.762 0.025 0.000 1.405 290 H HN 0.081 nan 8.280 nan 0.000 0.593 291 E N 2.140 122.170 120.200 -0.282 0.000 2.479 291 E HA 0.162 4.513 4.350 0.001 0.000 0.193 291 E C 0.536 177.163 176.600 0.045 0.000 1.049 291 E CA 0.672 57.067 56.400 -0.009 0.000 0.870 291 E CB 0.177 29.858 29.700 -0.033 0.000 0.944 291 E HN 0.812 nan 8.360 nan 0.000 0.492 292 E N 0.332 120.338 120.200 -0.324 0.000 2.244 292 E HA 0.398 4.748 4.350 0.001 0.000 0.266 292 E C -0.726 175.394 176.600 -0.799 0.000 0.914 292 E CA -1.017 55.179 56.400 -0.341 0.000 0.794 292 E CB 0.605 30.165 29.700 -0.234 0.000 1.210 292 E HN 0.371 nan 8.360 nan 0.000 0.414 293 W N 4.647 125.173 121.300 -1.289 0.000 2.409 293 W HA 0.047 4.708 4.660 0.001 0.000 0.338 293 W C -1.777 174.383 176.519 -0.597 0.000 1.273 293 W CA -0.411 56.217 57.345 -1.194 0.000 1.299 293 W CB 0.785 29.869 29.460 -0.625 0.000 1.192 293 W HN 0.511 nan 8.180 nan 0.000 0.565 294 P HA 0.024 nan 4.420 nan 0.000 0.257 294 P C -0.070 176.500 177.300 -1.217 0.000 1.325 294 P CA 0.172 62.141 63.100 -1.886 0.000 0.850 294 P CB -0.180 30.650 31.700 -1.450 0.000 1.324 295 F N -2.814 116.860 119.950 -0.460 0.000 2.884 295 F HA -0.219 4.308 4.527 0.001 0.000 0.294 295 F C 0.227 176.096 175.800 0.116 0.000 0.723 295 F CA 0.530 58.465 58.000 -0.108 0.000 1.294 295 F CB -3.010 35.992 39.000 0.003 0.000 1.551 295 F HN 0.190 nan 8.300 nan 0.000 0.363 296 Y N -1.455 118.835 120.300 -0.016 0.000 2.609 296 Y HA 0.838 5.388 4.550 0.001 0.000 0.342 296 Y C -0.723 175.123 175.900 -0.090 0.000 1.058 296 Y CA -2.221 55.951 58.100 0.121 0.000 1.055 296 Y CB 1.794 40.412 38.460 0.263 0.000 1.292 296 Y HN -0.058 nan 8.280 nan 0.000 0.476 297 K N 1.766 122.122 120.400 -0.073 0.000 2.443 297 K HA 0.833 5.154 4.320 0.001 0.000 0.252 297 K C -1.693 174.977 176.600 0.117 0.000 0.933 297 K CA -0.586 55.538 56.287 -0.271 0.000 0.792 297 K CB 1.994 34.194 32.500 -0.500 0.000 1.185 297 K HN 1.045 nan 8.250 nan 0.000 0.425 298 A N 4.264 127.188 122.820 0.174 0.000 2.292 298 A HA 0.674 4.994 4.320 0.001 0.000 0.319 298 A C -0.830 176.778 177.584 0.041 0.000 1.206 298 A CA -0.712 51.444 52.037 0.197 0.000 0.835 298 A CB 0.546 19.838 19.000 0.487 0.000 1.164 298 A HN 0.746 nan 8.150 nan 0.000 0.505 299 R N 3.476 123.936 120.500 -0.067 0.000 2.443 299 R HA 0.263 4.603 4.340 0.001 0.000 0.287 299 R C -2.121 174.104 176.300 -0.126 0.000 1.425 299 R CA -1.629 54.432 56.100 -0.064 0.000 1.300 299 R CB 1.505 31.766 30.300 -0.064 0.000 1.129 299 R HN 0.530 nan 8.270 nan 0.000 0.577 300 P HA -0.196 nan 4.420 nan 0.000 0.218 300 P C 1.195 178.387 177.300 -0.181 0.000 1.148 300 P CA 1.463 64.381 63.100 -0.304 0.000 0.822 300 P CB 0.175 31.735 31.700 -0.233 0.000 0.784 301 T N -4.452 110.049 114.554 -0.087 0.000 3.113 301 T HA -0.040 4.311 4.350 0.001 0.000 0.263 301 T C 1.188 175.879 174.700 -0.015 0.000 1.143 301 T CA 0.722 62.794 62.100 -0.046 0.000 1.090 301 T CB -0.756 68.096 68.868 -0.027 0.000 0.922 301 T HN -0.047 nan 8.240 nan 0.000 0.521 302 D N 0.075 120.464 120.400 -0.018 0.000 2.349 302 D HA 0.115 4.756 4.640 0.001 0.000 0.224 302 D C 0.138 176.499 176.300 0.101 0.000 1.029 302 D CA -0.119 53.905 54.000 0.040 0.000 0.879 302 D CB -0.396 40.410 40.800 0.010 0.000 0.906 302 D HN 0.534 nan 8.370 nan 0.000 0.528 303 Y N 2.793 123.017 120.300 -0.127 0.000 2.702 303 Y HA 0.028 4.578 4.550 0.001 0.000 0.336 303 Y C -1.866 173.851 175.900 -0.305 0.000 1.235 303 Y CA -1.513 56.443 58.100 -0.239 0.000 1.492 303 Y CB 0.390 38.681 38.460 -0.282 0.000 1.308 303 Y HN -0.064 nan 8.280 nan 0.000 0.589 304 P HA -0.017 nan 4.420 nan 0.000 0.268 304 P C -0.419 176.601 177.300 -0.467 0.000 1.204 304 P CA -0.094 62.422 63.100 -0.974 0.000 0.768 304 P CB 0.467 30.927 31.700 -2.067 0.000 0.842 305 T N -0.457 113.957 114.554 -0.234 0.000 2.734 305 T HA -0.042 4.308 4.350 0.001 0.000 0.314 305 T C 1.414 176.020 174.700 -0.157 0.000 1.057 305 T CA -0.066 61.959 62.100 -0.125 0.000 1.047 305 T CB 0.350 69.182 68.868 -0.059 0.000 0.991 305 T HN 0.480 nan 8.240 nan 0.000 0.540 306 Q N -0.019 119.732 119.800 -0.082 0.000 2.077 306 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 306 Q C 2.209 178.184 176.000 -0.042 0.000 0.989 306 Q CA 1.819 57.587 55.803 -0.058 0.000 0.853 306 Q CB -0.104 28.623 28.738 -0.019 0.000 0.907 306 Q HN 0.739 nan 8.270 nan 0.000 0.418 307 E N 0.262 120.449 120.200 -0.022 0.000 2.077 307 E HA -0.210 4.140 4.350 0.001 0.000 0.193 307 E C 2.015 178.638 176.600 0.040 0.000 0.989 307 E CA 1.301 57.711 56.400 0.017 0.000 0.800 307 E CB -0.102 29.608 29.700 0.015 0.000 0.746 307 E HN 0.541 nan 8.360 nan 0.000 0.452 308 Q N 0.321 120.109 119.800 -0.019 0.000 2.084 308 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 308 Q C 2.298 178.251 176.000 -0.079 0.000 0.978 308 Q CA 1.249 57.059 55.803 0.012 0.000 0.844 308 Q CB -0.100 28.616 28.738 -0.036 0.000 0.898 308 Q HN 0.342 nan 8.270 nan 0.000 0.426 309 Q N 0.356 119.965 119.800 -0.319 0.000 2.061 309 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 309 Q C 2.135 178.199 176.000 0.106 0.000 0.984 309 Q CA 1.239 56.838 55.803 -0.340 0.000 0.846 309 Q CB -0.150 28.406 28.738 -0.304 0.000 0.902 309 Q HN 0.368 nan 8.270 nan 0.000 0.421 310 L N -0.498 120.787 121.223 0.105 0.000 2.093 310 L HA -0.216 4.125 4.340 0.001 0.000 0.208 310 L C 2.479 179.487 176.870 0.229 0.000 1.085 310 L CA 1.263 56.199 54.840 0.160 0.000 0.755 310 L CB -0.416 41.709 42.059 0.111 0.000 0.904 310 L HN 0.346 nan 8.230 nan 0.000 0.435 311 H N -0.308 118.867 119.070 0.175 0.000 2.319 311 H HA -0.284 4.273 4.556 0.001 0.000 0.299 311 H C 2.034 177.577 175.328 0.357 0.000 1.092 311 H CA 2.087 58.280 56.048 0.242 0.000 1.302 311 H CB -0.285 29.604 29.762 0.211 0.000 1.373 311 H HN 0.258 nan 8.280 nan 0.000 0.497 312 F N 0.326 120.379 119.950 0.172 0.000 2.102 312 F HA -0.149 4.379 4.527 0.001 0.000 0.298 312 F C 2.318 178.238 175.800 0.200 0.000 1.105 312 F CA 1.739 59.856 58.000 0.194 0.000 1.239 312 F CB -0.373 38.869 39.000 0.403 0.000 0.991 312 F HN 0.200 nan 8.300 nan 0.000 0.474 313 I N 0.101 120.949 120.570 0.462 0.000 2.208 313 I HA -0.335 3.835 4.170 0.001 0.000 0.245 313 I C 2.569 178.788 176.117 0.170 0.000 1.097 313 I CA 1.381 62.871 61.300 0.317 0.000 1.363 313 I CB -0.461 37.698 38.000 0.265 0.000 1.051 313 I HN 0.104 nan 8.210 nan 0.000 0.413 314 R N -0.329 120.221 120.500 0.084 0.000 2.083 314 R HA -0.183 4.158 4.340 0.001 0.000 0.237 314 R C 2.351 178.548 176.300 -0.173 0.000 1.137 314 R CA 1.408 57.477 56.100 -0.052 0.000 0.951 314 R CB -0.529 29.706 30.300 -0.108 0.000 0.851 314 R HN 0.524 nan 8.270 nan 0.000 0.434 315 H N -1.258 117.723 119.070 -0.147 0.000 2.395 315 H HA -0.139 4.417 4.556 0.001 0.000 0.299 315 H C 1.855 177.065 175.328 -0.197 0.000 1.070 315 H CA 1.432 57.356 56.048 -0.207 0.000 1.356 315 H CB -0.243 29.326 29.762 -0.322 0.000 1.401 315 H HN 0.277 nan 8.280 nan 0.000 0.524 316 Y N 1.762 121.936 120.300 -0.210 0.000 2.097 316 Y HA -0.223 4.327 4.550 0.001 0.000 0.282 316 Y C 2.469 178.320 175.900 -0.081 0.000 1.152 316 Y CA 1.374 59.363 58.100 -0.185 0.000 1.136 316 Y CB -0.554 37.831 38.460 -0.125 0.000 0.975 316 Y HN -0.004 nan 8.280 nan 0.000 0.498 317 L N -0.385 120.894 121.223 0.094 0.000 2.141 317 L HA -0.149 4.192 4.340 0.001 0.000 0.209 317 L C 2.748 179.570 176.870 -0.079 0.000 1.094 317 L CA 0.844 55.703 54.840 0.032 0.000 0.763 317 L CB -0.870 41.252 42.059 0.106 0.000 0.908 317 L HN 0.356 nan 8.230 nan 0.000 0.437 318 A N 0.082 122.838 122.820 -0.107 0.000 1.940 318 A HA -0.257 4.064 4.320 0.001 0.000 0.219 318 A C 2.209 179.720 177.584 -0.122 0.000 1.176 318 A CA 2.070 54.037 52.037 -0.116 0.000 0.631 318 A CB -0.337 18.573 19.000 -0.149 0.000 0.814 318 A HN 0.397 nan 8.150 nan 0.000 0.446 319 E N -0.071 120.026 120.200 -0.172 0.000 2.060 319 E HA 0.111 4.461 4.350 0.001 0.000 0.189 319 E C 2.024 178.503 176.600 -0.200 0.000 0.974 319 E CA 1.358 57.647 56.400 -0.184 0.000 0.808 319 E CB -0.492 29.073 29.700 -0.225 0.000 0.768 319 E HN 0.395 nan 8.360 nan 0.000 0.453 320 A N 0.637 123.280 122.820 -0.294 0.000 1.933 320 A HA -0.116 4.205 4.320 0.001 0.000 0.218 320 A C 1.584 179.107 177.584 -0.102 0.000 1.175 320 A CA 1.497 53.393 52.037 -0.234 0.000 0.628 320 A CB -0.251 18.569 19.000 -0.302 0.000 0.814 320 A HN 0.054 nan 8.150 nan 0.000 0.444 321 K N 0.530 120.881 120.400 -0.082 0.000 2.440 321 K HA 0.082 4.403 4.320 0.001 0.000 0.206 321 K C -0.079 176.494 176.600 -0.045 0.000 1.025 321 K CA -0.060 56.202 56.287 -0.042 0.000 1.135 321 K CB 0.135 32.624 32.500 -0.019 0.000 0.856 321 K HN 0.789 nan 8.250 nan 0.000 0.502 322 K N -0.095 120.269 120.400 -0.060 0.000 2.436 322 K HA 0.158 4.479 4.320 0.001 0.000 0.275 322 K C 0.819 177.396 176.600 -0.039 0.000 0.999 322 K CA 0.973 57.229 56.287 -0.051 0.000 0.980 322 K CB 0.361 32.826 32.500 -0.059 0.000 0.919 322 K HN 0.141 nan 8.250 nan 0.000 0.484 323 G N 1.448 110.229 108.800 -0.032 0.000 2.234 323 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 323 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 323 G C -0.319 174.569 174.900 -0.021 0.000 0.987 323 G CA 0.460 45.545 45.100 -0.026 0.000 0.625 323 G HN 0.739 nan 8.290 nan 0.000 0.532 324 E N 0.779 120.968 120.200 -0.020 0.000 2.313 324 E HA 0.495 4.845 4.350 0.001 0.000 0.272 324 E C -0.346 176.247 176.600 -0.013 0.000 1.038 324 E CA -0.017 56.374 56.400 -0.013 0.000 0.863 324 E CB 0.822 30.517 29.700 -0.010 0.000 1.060 324 E HN 0.101 nan 8.360 nan 0.000 0.402 325 T N 3.636 118.185 114.554 -0.009 0.000 2.781 325 T HA 0.365 4.716 4.350 0.001 0.000 0.305 325 T C -0.351 174.346 174.700 -0.005 0.000 1.001 325 T CA -0.390 61.705 62.100 -0.008 0.000 0.950 325 T CB -0.129 68.735 68.868 -0.007 0.000 0.955 325 T HN 0.187 nan 8.240 nan 0.000 0.471 326 L N 2.841 124.060 121.223 -0.005 0.000 2.365 326 L HA 0.542 4.883 4.340 0.001 0.000 0.273 326 L C 0.818 177.687 176.870 -0.002 0.000 1.000 326 L CA -1.058 53.781 54.840 -0.002 0.000 0.819 326 L CB 2.055 44.113 42.059 -0.001 0.000 1.284 326 L HN 0.612 nan 8.230 nan 0.000 0.418 327 S N 1.059 116.759 115.700 0.001 0.000 2.589 327 S HA 0.104 4.575 4.470 0.001 0.000 0.265 327 S C 0.775 175.376 174.600 0.002 0.000 1.342 327 S CA -0.519 57.682 58.200 0.001 0.000 1.005 327 S CB 1.110 64.311 63.200 0.003 0.000 0.909 327 S HN 0.650 nan 8.310 nan 0.000 0.555 328 Q N 0.703 120.504 119.800 0.001 0.000 2.181 328 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 328 Q C 2.038 178.042 176.000 0.006 0.000 0.980 328 Q CA 1.907 57.711 55.803 0.002 0.000 0.862 328 Q CB -0.427 28.312 28.738 0.002 0.000 0.905 328 Q HN 0.977 nan 8.270 nan 0.000 0.429 329 E N 0.785 120.989 120.200 0.007 0.000 2.047 329 E HA -0.188 4.163 4.350 0.001 0.000 0.191 329 E C 1.612 178.219 176.600 0.013 0.000 0.987 329 E CA 0.942 57.348 56.400 0.010 0.000 0.799 329 E CB 0.172 29.878 29.700 0.009 0.000 0.752 329 E HN 0.390 nan 8.360 nan 0.000 0.449 330 E N -0.206 120.001 120.200 0.012 0.000 2.110 330 E HA -0.200 4.150 4.350 0.001 0.000 0.193 330 E C 2.338 178.948 176.600 0.018 0.000 0.988 330 E CA 1.181 57.590 56.400 0.015 0.000 0.804 330 E CB 0.031 29.738 29.700 0.012 0.000 0.745 330 E HN 0.113 nan 8.360 nan 0.000 0.458 331 Q N -0.423 119.386 119.800 0.014 0.000 2.084 331 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 331 Q C 2.558 178.572 176.000 0.022 0.000 0.978 331 Q CA 1.989 57.801 55.803 0.015 0.000 0.844 331 Q CB -0.861 27.879 28.738 0.004 0.000 0.898 331 Q HN 0.614 nan 8.270 nan 0.000 0.426 332 R N 1.140 121.652 120.500 0.020 0.000 2.081 332 R HA -0.123 4.218 4.340 0.001 0.000 0.235 332 R C 2.110 178.428 176.300 0.030 0.000 1.131 332 R CA 2.167 58.282 56.100 0.025 0.000 0.960 332 R CB -0.970 29.342 30.300 0.020 0.000 0.856 332 R HN 0.402 nan 8.270 nan 0.000 0.436 333 K N 0.543 120.959 120.400 0.028 0.000 2.057 333 K HA 0.067 4.388 4.320 0.001 0.000 0.207 333 K C 2.132 178.756 176.600 0.039 0.000 1.049 333 K CA 1.527 57.833 56.287 0.031 0.000 0.931 333 K CB -0.382 32.135 32.500 0.027 0.000 0.714 333 K HN 0.439 nan 8.250 nan 0.000 0.440 334 L N 0.414 121.662 121.223 0.042 0.000 2.046 334 L HA -0.198 4.143 4.340 0.001 0.000 0.208 334 L C 2.284 179.193 176.870 0.065 0.000 1.077 334 L CA 1.656 56.529 54.840 0.054 0.000 0.747 334 L CB -0.445 41.648 42.059 0.056 0.000 0.896 334 L HN 0.311 nan 8.230 nan 0.000 0.432 335 E N -0.331 119.906 120.200 0.061 0.000 2.051 335 E HA -0.207 4.144 4.350 0.001 0.000 0.192 335 E C 2.200 178.841 176.600 0.068 0.000 0.991 335 E CA 1.031 57.474 56.400 0.072 0.000 0.799 335 E CB 0.009 29.747 29.700 0.062 0.000 0.748 335 E HN 0.387 nan 8.360 nan 0.000 0.449 336 E N 0.912 121.144 120.200 0.055 0.000 2.072 336 E HA -0.172 4.178 4.350 0.001 0.000 0.191 336 E C 1.711 178.342 176.600 0.052 0.000 0.985 336 E CA 0.929 57.359 56.400 0.050 0.000 0.801 336 E CB -0.152 29.572 29.700 0.040 0.000 0.750 336 E HN 0.257 nan 8.360 nan 0.000 0.452 337 D N 0.630 121.061 120.400 0.051 0.000 2.117 337 D HA -0.129 4.512 4.640 0.001 0.000 0.197 337 D C 1.989 178.325 176.300 0.059 0.000 0.987 337 D CA 0.438 54.469 54.000 0.052 0.000 0.829 337 D CB -0.205 40.625 40.800 0.050 0.000 0.961 337 D HN 0.069 nan 8.370 nan 0.000 0.460 338 L N 0.643 121.904 121.223 0.063 0.000 2.141 338 L HA -0.038 4.302 4.340 0.001 0.000 0.209 338 L C 2.116 179.027 176.870 0.068 0.000 1.094 338 L CA 1.124 55.998 54.840 0.057 0.000 0.763 338 L CB -0.593 41.502 42.059 0.060 0.000 0.908 338 L HN 0.021 nan 8.230 nan 0.000 0.437 339 L N -1.875 119.398 121.223 0.082 0.000 2.012 339 L HA -0.252 4.089 4.340 0.001 0.000 0.210 339 L C 2.399 179.320 176.870 0.084 0.000 1.073 339 L CA 1.258 56.155 54.840 0.094 0.000 0.748 339 L CB -0.600 41.507 42.059 0.078 0.000 0.891 339 L HN 0.102 nan 8.230 nan 0.000 0.431 340 V N -0.381 119.574 119.914 0.068 0.000 2.307 340 V HA -0.281 3.840 4.120 0.001 0.000 0.245 340 V C 2.444 178.587 176.094 0.081 0.000 1.045 340 V CA 1.904 64.242 62.300 0.062 0.000 1.024 340 V CB -0.486 31.366 31.823 0.049 0.000 0.651 340 V HN 0.518 nan 8.190 nan 0.000 0.449 341 E N 0.307 120.565 120.200 0.095 0.000 2.049 341 E HA -0.239 4.112 4.350 0.001 0.000 0.198 341 E C 2.168 178.882 176.600 0.190 0.000 1.007 341 E CA 2.185 58.676 56.400 0.151 0.000 0.809 341 E CB -0.099 29.660 29.700 0.098 0.000 0.749 341 E HN 0.412 nan 8.360 nan 0.000 0.450 342 V N 1.314 121.288 119.914 0.100 0.000 2.427 342 V HA -0.264 3.857 4.120 0.001 0.000 0.248 342 V C 2.652 178.811 176.094 0.109 0.000 1.051 342 V CA 1.830 64.169 62.300 0.065 0.000 1.048 342 V CB -0.696 31.114 31.823 -0.023 0.000 0.666 342 V HN 0.461 nan 8.190 nan 0.000 0.456 343 S N 0.646 116.413 115.700 0.110 0.000 2.400 343 S HA -0.258 4.212 4.470 0.001 0.000 0.232 343 S C 2.049 176.674 174.600 0.042 0.000 1.025 343 S CA 1.640 59.891 58.200 0.085 0.000 0.993 343 S CB -0.378 62.856 63.200 0.056 0.000 0.808 343 S HN 0.631 nan 8.310 nan 0.000 0.478 344 R N -0.721 119.803 120.500 0.039 0.000 2.075 344 R HA 0.185 4.526 4.340 0.001 0.000 0.220 344 R C 2.145 178.404 176.300 -0.068 0.000 1.118 344 R CA 1.249 57.324 56.100 -0.042 0.000 0.986 344 R CB -0.536 29.711 30.300 -0.089 0.000 0.884 344 R HN 0.449 nan 8.270 nan 0.000 0.439 345 Y N 0.979 121.289 120.300 0.017 0.000 2.421 345 Y HA -0.104 4.446 4.550 0.001 0.000 0.292 345 Y C 2.401 178.303 175.900 0.002 0.000 1.136 345 Y CA 0.934 59.059 58.100 0.043 0.000 1.255 345 Y CB -0.262 38.229 38.460 0.051 0.000 0.991 345 Y HN 0.159 nan 8.280 nan 0.000 0.552 346 A N 0.208 123.072 122.820 0.074 0.000 1.978 346 A HA -0.195 4.126 4.320 0.001 0.000 0.220 346 A C 2.162 179.734 177.584 -0.020 0.000 1.170 346 A CA 1.579 53.602 52.037 -0.024 0.000 0.636 346 A CB -1.035 18.002 19.000 0.062 0.000 0.810 346 A HN 0.520 nan 8.150 nan 0.000 0.448 347 L N -1.017 120.254 121.223 0.080 0.000 2.131 347 L HA -0.199 4.141 4.340 0.001 0.000 0.210 347 L C 3.000 180.102 176.870 0.386 0.000 1.092 347 L CA 0.971 55.957 54.840 0.242 0.000 0.759 347 L CB -0.609 41.506 42.059 0.095 0.000 0.903 347 L HN 0.441 nan 8.230 nan 0.000 0.435 348 A N -0.758 122.218 122.820 0.259 0.000 2.015 348 A HA -0.201 4.119 4.320 0.001 0.000 0.219 348 A C 2.555 180.379 177.584 0.400 0.000 1.163 348 A CA 1.774 54.007 52.037 0.327 0.000 0.646 348 A CB -0.501 18.715 19.000 0.360 0.000 0.806 348 A HN 0.371 nan 8.150 nan 0.000 0.448 349 S N -0.867 114.909 115.700 0.127 0.000 2.359 349 S HA -0.231 4.239 4.470 0.001 0.000 0.224 349 S C 2.062 176.806 174.600 0.239 0.000 1.035 349 S CA 1.588 59.794 58.200 0.011 0.000 1.018 349 S CB -0.613 62.430 63.200 -0.261 0.000 0.876 349 S HN 0.715 nan 8.310 nan 0.000 0.448 350 H N -0.551 118.695 119.070 0.293 0.000 2.319 350 H HA -0.075 4.482 4.556 0.001 0.000 0.299 350 H C 1.960 177.353 175.328 0.108 0.000 1.092 350 H CA 1.673 57.847 56.048 0.210 0.000 1.302 350 H CB -0.947 28.990 29.762 0.292 0.000 1.373 350 H HN 0.544 nan 8.280 nan 0.000 0.497 351 F N 0.151 120.231 119.950 0.216 0.000 2.146 351 F HA -0.159 4.369 4.527 0.001 0.000 0.298 351 F C 2.562 178.446 175.800 0.140 0.000 1.096 351 F CA 0.886 58.952 58.000 0.110 0.000 1.275 351 F CB -0.397 38.584 39.000 -0.031 0.000 1.008 351 F HN 0.002 nan 8.300 nan 0.000 0.480 352 F N -0.596 119.467 119.950 0.188 0.000 2.075 352 F HA -0.232 4.296 4.527 0.001 0.000 0.297 352 F C 1.864 177.650 175.800 -0.023 0.000 1.113 352 F CA 1.982 59.969 58.000 -0.022 0.000 1.218 352 F CB -0.736 38.113 39.000 -0.252 0.000 0.984 352 F HN -0.038 nan 8.300 nan 0.000 0.472 353 W N 0.186 121.722 121.300 0.394 0.000 2.467 353 W HA 0.050 4.711 4.660 0.001 0.000 0.275 353 W C 2.588 179.163 176.519 0.094 0.000 1.239 353 W CA 0.734 58.228 57.345 0.247 0.000 1.266 353 W CB -0.992 28.569 29.460 0.168 0.000 1.112 353 W HN 0.128 nan 8.180 nan 0.000 0.576 354 G N 0.834 109.598 108.800 -0.061 0.000 2.421 354 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 354 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 354 G C 1.432 176.293 174.900 -0.064 0.000 1.171 354 G CA 0.979 45.723 45.100 -0.593 0.000 0.775 354 G HN 0.163 nan 8.290 nan 0.000 0.543 355 L N -1.243 120.037 121.223 0.094 0.000 2.017 355 L HA -0.052 4.289 4.340 0.001 0.000 0.208 355 L C 2.619 179.455 176.870 -0.058 0.000 1.073 355 L CA 1.460 56.362 54.840 0.104 0.000 0.745 355 L CB -0.459 41.672 42.059 0.121 0.000 0.894 355 L HN 0.483 nan 8.230 nan 0.000 0.432 356 W N 0.771 121.871 121.300 -0.334 0.000 2.338 356 W HA -0.233 4.427 4.660 0.001 0.000 0.304 356 W C 2.597 178.991 176.519 -0.209 0.000 1.212 356 W CA 1.868 58.906 57.345 -0.511 0.000 1.264 356 W CB -0.115 29.245 29.460 -0.166 0.000 1.142 356 W HN -0.032 nan 8.180 nan 0.000 0.512 357 S N 0.787 116.629 115.700 0.237 0.000 2.383 357 S HA -0.189 4.282 4.470 0.001 0.000 0.227 357 S C 1.759 176.325 174.600 -0.056 0.000 1.026 357 S CA 1.537 59.817 58.200 0.133 0.000 0.981 357 S CB -0.471 63.038 63.200 0.516 0.000 0.818 357 S HN 0.314 nan 8.310 nan 0.000 0.472 358 I N 1.378 121.936 120.570 -0.019 0.000 2.226 358 I HA -0.195 3.975 4.170 0.001 0.000 0.245 358 I C 2.063 178.085 176.117 -0.158 0.000 1.100 358 I CA 1.123 62.411 61.300 -0.020 0.000 1.374 358 I CB -0.367 37.655 38.000 0.037 0.000 1.057 358 I HN 0.234 nan 8.210 nan 0.000 0.413 359 L N -0.088 120.956 121.223 -0.298 0.000 2.046 359 L HA -0.229 4.111 4.340 0.001 0.000 0.208 359 L C 2.759 179.338 176.870 -0.485 0.000 1.077 359 L CA 1.161 55.776 54.840 -0.375 0.000 0.747 359 L CB -0.628 41.142 42.059 -0.482 0.000 0.896 359 L HN 0.314 nan 8.230 nan 0.000 0.432 360 Q N -0.199 119.139 119.800 -0.771 0.000 2.135 360 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 360 Q C 2.420 177.999 176.000 -0.702 0.000 0.981 360 Q CA 1.711 56.903 55.803 -1.018 0.000 0.856 360 Q CB -0.403 27.200 28.738 -1.892 0.000 0.902 360 Q HN 0.557 nan 8.270 nan 0.000 0.425 361 A N 1.343 123.946 122.820 -0.362 0.000 1.978 361 A HA -0.175 4.145 4.320 0.001 0.000 0.220 361 A C 2.310 179.874 177.584 -0.034 0.000 1.170 361 A CA 1.888 53.913 52.037 -0.020 0.000 0.636 361 A CB -0.546 18.525 19.000 0.117 0.000 0.810 361 A HN 0.479 nan 8.150 nan 0.000 0.448 362 S N -1.056 114.580 115.700 -0.108 0.000 2.515 362 S HA 0.030 4.501 4.470 0.001 0.000 0.231 362 S C 1.265 175.824 174.600 -0.068 0.000 0.987 362 S CA 1.272 59.430 58.200 -0.070 0.000 0.936 362 S CB -0.407 62.740 63.200 -0.087 0.000 0.766 362 S HN 0.516 nan 8.310 nan 0.000 0.528 363 M N 1.849 121.383 119.600 -0.110 0.000 2.502 363 M HA 0.320 4.801 4.480 0.001 0.000 0.351 363 M C 0.070 176.352 176.300 -0.031 0.000 1.118 363 M CA -0.324 54.927 55.300 -0.082 0.000 0.952 363 M CB 1.138 33.658 32.600 -0.132 0.000 1.424 363 M HN 0.396 nan 8.290 nan 0.000 0.529 364 S N -1.274 114.441 115.700 0.026 0.000 2.632 364 S HA 0.794 5.265 4.470 0.001 0.000 0.289 364 S C 0.244 174.953 174.600 0.182 0.000 1.115 364 S CA 0.027 58.315 58.200 0.145 0.000 0.889 364 S CB 2.121 65.499 63.200 0.296 0.000 1.116 364 S HN 0.286 nan 8.310 nan 0.000 0.486 365 T N -1.345 113.341 114.554 0.219 0.000 3.426 365 T HA 0.303 4.654 4.350 0.001 0.000 0.195 365 T C 1.351 176.225 174.700 0.289 0.000 0.963 365 T CA 0.379 62.599 62.100 0.199 0.000 1.154 365 T CB -0.998 67.941 68.868 0.119 0.000 1.377 365 T HN 1.134 nan 8.240 nan 0.000 0.342 366 I N -0.018 120.717 120.570 0.276 0.000 4.081 366 I HA 0.470 4.640 4.170 0.001 0.000 0.333 366 I C 1.922 178.393 176.117 0.590 0.000 1.413 366 I CA -0.237 61.270 61.300 0.345 0.000 1.110 366 I CB 0.211 38.279 38.000 0.114 0.000 1.082 366 I HN 0.406 nan 8.210 nan 0.000 0.402 367 E N 1.753 122.228 120.200 0.459 0.000 2.299 367 E HA -0.010 4.341 4.350 0.001 0.000 0.193 367 E C -0.240 176.584 176.600 0.373 0.000 0.998 367 E CA 0.495 57.077 56.400 0.304 0.000 0.851 367 E CB 0.259 30.075 29.700 0.193 0.000 0.795 367 E HN 0.476 nan 8.360 nan 0.000 0.492 368 F N -0.522 119.576 119.950 0.247 0.000 2.672 368 F HA 0.444 4.972 4.527 0.001 0.000 0.311 368 F C -0.407 175.155 175.800 -0.397 0.000 1.113 368 F CA -0.504 57.422 58.000 -0.124 0.000 0.996 368 F CB 1.822 40.515 39.000 -0.511 0.000 1.286 368 F HN -0.113 nan 8.300 nan 0.000 0.441 369 G N 4.031 112.003 108.800 -1.380 0.000 3.101 369 G HA2 0.111 4.071 3.960 0.001 0.000 0.272 369 G HA3 0.111 4.071 3.960 0.001 0.000 0.272 369 G C 0.057 174.776 174.900 -0.302 0.000 0.801 369 G CA -0.001 44.525 45.100 -0.956 0.000 1.978 369 G HN 0.739 nan 8.290 nan 0.000 0.591 370 Y N 1.164 121.582 120.300 0.197 0.000 2.181 370 Y HA -0.114 4.437 4.550 0.001 0.000 0.288 370 Y C 2.464 178.492 175.900 0.213 0.000 1.146 370 Y CA 0.925 59.206 58.100 0.302 0.000 1.164 370 Y CB -0.103 38.474 38.460 0.195 0.000 0.982 370 Y HN 0.475 nan 8.280 nan 0.000 0.515 371 L N 0.025 121.441 121.223 0.322 0.000 2.156 371 L HA -0.142 4.198 4.340 0.001 0.000 0.208 371 L C 1.841 178.831 176.870 0.200 0.000 1.095 371 L CA 1.710 56.695 54.840 0.242 0.000 0.770 371 L CB -0.685 41.505 42.059 0.219 0.000 0.914 371 L HN 0.169 nan 8.230 nan 0.000 0.439 372 D N -2.156 118.356 120.400 0.187 0.000 2.097 372 D HA -0.310 4.330 4.640 0.001 0.000 0.195 372 D C 2.124 178.521 176.300 0.162 0.000 0.989 372 D CA 1.272 55.373 54.000 0.167 0.000 0.827 372 D CB -0.160 40.714 40.800 0.123 0.000 0.966 372 D HN 0.380 nan 8.370 nan 0.000 0.456 373 Y N 0.884 121.175 120.300 -0.015 0.000 2.128 373 Y HA -0.208 4.342 4.550 0.001 0.000 0.284 373 Y C 2.090 177.864 175.900 -0.210 0.000 1.154 373 Y CA 1.870 59.780 58.100 -0.318 0.000 1.149 373 Y CB -0.732 37.525 38.460 -0.338 0.000 0.976 373 Y HN 0.056 nan 8.280 nan 0.000 0.505 374 A N 0.033 122.811 122.820 -0.071 0.000 1.883 374 A HA -0.330 3.991 4.320 0.001 0.000 0.217 374 A C 2.252 179.611 177.584 -0.375 0.000 1.186 374 A CA 2.107 53.986 52.037 -0.264 0.000 0.624 374 A CB -1.093 17.932 19.000 0.041 0.000 0.822 374 A HN 0.668 nan 8.150 nan 0.000 0.444 375 Q N -0.540 119.216 119.800 -0.073 0.000 2.084 375 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 375 Q C 2.275 178.152 176.000 -0.206 0.000 0.978 375 Q CA 1.957 57.753 55.803 -0.013 0.000 0.844 375 Q CB -0.262 28.563 28.738 0.145 0.000 0.898 375 Q HN 0.625 nan 8.270 nan 0.000 0.426 376 S N -0.502 115.033 115.700 -0.275 0.000 2.359 376 S HA -0.166 4.305 4.470 0.001 0.000 0.224 376 S C 1.903 176.137 174.600 -0.610 0.000 1.035 376 S CA 1.059 58.996 58.200 -0.439 0.000 1.018 376 S CB -0.137 62.911 63.200 -0.254 0.000 0.876 376 S HN 0.366 nan 8.310 nan 0.000 0.448 377 R N 0.303 120.428 120.500 -0.625 0.000 2.081 377 R HA 0.013 4.354 4.340 0.001 0.000 0.235 377 R C 1.943 177.982 176.300 -0.434 0.000 1.131 377 R CA 1.265 57.072 56.100 -0.488 0.000 0.960 377 R CB -1.481 28.439 30.300 -0.632 0.000 0.856 377 R HN 0.510 nan 8.270 nan 0.000 0.436 378 F N 1.592 121.325 119.950 -0.361 0.000 2.186 378 F HA -0.060 4.467 4.527 0.001 0.000 0.299 378 F C 2.531 178.224 175.800 -0.178 0.000 1.090 378 F CA 0.822 58.577 58.000 -0.409 0.000 1.307 378 F CB -0.730 37.731 39.000 -0.898 0.000 1.019 378 F HN 0.059 nan 8.300 nan 0.000 0.489 379 Q N -0.685 119.064 119.800 -0.084 0.000 2.061 379 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 379 Q C 2.164 178.214 176.000 0.083 0.000 0.984 379 Q CA 1.675 57.505 55.803 0.046 0.000 0.846 379 Q CB -0.422 28.246 28.738 -0.117 0.000 0.902 379 Q HN 0.287 nan 8.270 nan 0.000 0.421 380 F N -0.679 119.209 119.950 -0.102 0.000 2.171 380 F HA -0.192 4.336 4.527 0.001 0.000 0.300 380 F C 2.144 177.735 175.800 -0.348 0.000 1.090 380 F CA 0.600 58.432 58.000 -0.280 0.000 1.293 380 F CB -1.130 37.565 39.000 -0.509 0.000 1.013 380 F HN 0.149 nan 8.300 nan 0.000 0.486 381 Y N -0.141 120.002 120.300 -0.262 0.000 2.081 381 Y HA -0.326 4.225 4.550 0.001 0.000 0.280 381 Y C 2.256 178.091 175.900 -0.108 0.000 1.163 381 Y CA 1.800 59.825 58.100 -0.125 0.000 1.135 381 Y CB -0.885 37.518 38.460 -0.096 0.000 0.970 381 Y HN -0.041 nan 8.280 nan 0.000 0.498 382 F N 0.579 120.663 119.950 0.223 0.000 2.186 382 F HA -0.184 4.344 4.527 0.001 0.000 0.299 382 F C 2.506 178.320 175.800 0.024 0.000 1.090 382 F CA 1.733 59.810 58.000 0.130 0.000 1.307 382 F CB -0.826 38.330 39.000 0.260 0.000 1.019 382 F HN 0.128 nan 8.300 nan 0.000 0.489 383 Q N -0.138 119.782 119.800 0.199 0.000 2.020 383 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 383 Q C 2.217 178.219 176.000 0.004 0.000 0.982 383 Q CA 1.779 57.650 55.803 0.113 0.000 0.838 383 Q CB -0.374 28.453 28.738 0.148 0.000 0.899 383 Q HN 0.512 nan 8.270 nan 0.000 0.423 384 Q N 0.375 120.137 119.800 -0.064 0.000 2.172 384 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 384 Q C 2.008 177.918 176.000 -0.150 0.000 0.964 384 Q CA 0.811 56.536 55.803 -0.130 0.000 0.855 384 Q CB -0.039 28.610 28.738 -0.149 0.000 0.918 384 Q HN 0.210 nan 8.270 nan 0.000 0.444 385 K N 0.379 120.636 120.400 -0.237 0.000 2.063 385 K HA -0.143 4.177 4.320 0.001 0.000 0.208 385 K C 1.910 178.455 176.600 -0.091 0.000 1.048 385 K CA 1.453 57.593 56.287 -0.245 0.000 0.928 385 K CB -0.278 31.964 32.500 -0.429 0.000 0.713 385 K HN 0.255 nan 8.250 nan 0.000 0.442 386 G N 0.196 108.979 108.800 -0.029 0.000 2.598 386 G HA2 -0.185 3.776 3.960 0.001 0.000 0.215 386 G HA3 -0.185 3.776 3.960 0.001 0.000 0.215 386 G C 0.952 175.847 174.900 -0.008 0.000 1.131 386 G CA 0.172 45.279 45.100 0.012 0.000 0.785 386 G HN 0.432 nan 8.290 nan 0.000 0.539 387 Q N -0.477 119.302 119.800 -0.034 0.000 2.319 387 Q HA 0.343 4.684 4.340 0.001 0.000 0.202 387 Q C 0.816 176.792 176.000 -0.040 0.000 0.896 387 Q CA -0.457 55.324 55.803 -0.038 0.000 0.942 387 Q CB 0.436 29.139 28.738 -0.057 0.000 1.083 387 Q HN 0.372 nan 8.270 nan 0.000 0.510 388 L N 0.000 121.197 121.223 -0.043 0.000 2.949 388 L HA 0.000 4.341 4.340 0.001 0.000 0.249 388 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 388 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502