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 2wu6_1_A DATA FIRST_RESID 134 DATA SEQUENCE RSVEDDKEGH LVCRIGDWLQ ERYEIVGNLG EGTFGKVVEC LDHARGKSQV DATA SEQUENCE ALKIIRNVGK YREAARLEIN VLKKIKEKDK ENKFLCVLMS DWFNFHGHMC DATA SEQUENCE IAFELLGKNT FEFLKENNFQ PYPLPHVRHM AYQLCHALRF LHENQLTHTD DATA SEQUENCE LKPENILFVN SEFETLYNEH KSCEEKSVKN TSIRVADFGS ATFDHEHHTT DATA SEQUENCE IVATRHYRPP EVILELGWAQ PCDVWSIGCI LFEYYRGFTL FQTHENREHL DATA SEQUENCE VMMEKILGPI PSHMIHRTRK QKYFYKGGLV WDENSSDGRY VKENCKPLKS DATA SEQUENCE YMLQDSLEHV QLFDLMRRML EFDPAQRITL AEALLHPFFA GLTPEERSFH 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 134 R HA 0.000 nan 4.340 nan 0.000 0.208 134 R C 0.000 176.304 176.300 0.007 0.000 0.893 134 R CA 0.000 56.114 56.100 0.023 0.000 0.921 134 R CB 0.000 30.327 30.300 0.045 0.000 0.687 135 S N 1.788 117.487 115.700 -0.000 0.000 2.537 135 S HA 0.118 4.589 4.470 0.002 0.000 0.286 135 S C 0.529 175.109 174.600 -0.033 0.000 1.299 135 S CA -0.345 57.842 58.200 -0.023 0.000 1.067 135 S CB 0.965 64.161 63.200 -0.008 0.000 0.864 135 S HN 0.241 nan 8.310 nan 0.000 0.494 136 V N 4.560 124.406 119.914 -0.113 0.000 2.461 136 V HA 0.258 4.379 4.120 0.002 0.000 0.275 136 V C 0.332 176.411 176.094 -0.025 0.000 1.047 136 V CA -0.178 62.054 62.300 -0.113 0.000 0.955 136 V CB 0.854 32.410 31.823 -0.444 0.000 0.988 136 V HN 0.725 nan 8.190 nan 0.000 0.471 137 E N 2.918 123.141 120.200 0.039 0.000 2.222 137 E HA 0.493 4.844 4.350 0.002 0.000 0.267 137 E C -1.391 175.272 176.600 0.105 0.000 0.884 137 E CA -0.726 55.710 56.400 0.059 0.000 0.764 137 E CB 2.434 32.162 29.700 0.047 0.000 1.169 137 E HN 0.591 nan 8.360 nan 0.000 0.413 138 D N 1.433 121.908 120.400 0.124 0.000 2.248 138 D HA 0.174 4.816 4.640 0.002 0.000 0.246 138 D C -0.213 176.158 176.300 0.117 0.000 1.027 138 D CA -0.431 53.669 54.000 0.167 0.000 0.853 138 D CB 1.381 42.296 40.800 0.192 0.000 1.243 138 D HN 0.344 nan 8.370 nan 0.000 0.462 139 D N -0.600 119.876 120.400 0.126 0.000 2.414 139 D HA 0.013 4.654 4.640 0.002 0.000 0.259 139 D C 1.029 177.388 176.300 0.098 0.000 1.269 139 D CA -0.306 53.749 54.000 0.092 0.000 1.028 139 D CB 0.692 41.530 40.800 0.065 0.000 1.093 139 D HN 0.353 nan 8.370 nan 0.000 0.545 140 K N -0.969 119.475 120.400 0.074 0.000 2.280 140 K HA -0.117 4.205 4.320 0.002 0.000 0.202 140 K C 1.073 177.724 176.600 0.085 0.000 1.047 140 K CA 1.180 57.507 56.287 0.066 0.000 0.942 140 K CB -0.208 32.319 32.500 0.045 0.000 0.739 140 K HN 0.443 nan 8.250 nan 0.000 0.457 141 E N 0.262 120.541 120.200 0.132 0.000 2.474 141 E HA 0.069 4.420 4.350 0.002 0.000 0.195 141 E C 0.361 177.017 176.600 0.094 0.000 1.039 141 E CA 0.191 56.678 56.400 0.145 0.000 0.881 141 E CB 0.530 30.366 29.700 0.227 0.000 0.970 141 E HN 0.610 nan 8.360 nan 0.000 0.486 142 G N 1.843 110.712 108.800 0.115 0.000 2.143 142 G HA2 -0.253 3.708 3.960 0.002 0.000 0.249 142 G HA3 -0.253 3.708 3.960 0.002 0.000 0.249 142 G C -0.231 174.747 174.900 0.130 0.000 0.981 142 G CA 0.021 45.172 45.100 0.085 0.000 0.665 142 G HN 0.365 nan 8.290 nan 0.000 0.528 143 H N -0.798 118.330 119.070 0.097 0.000 2.764 143 H HA 0.466 5.023 4.556 0.002 0.000 0.341 143 H C 0.729 176.124 175.328 0.112 0.000 1.072 143 H CA -0.240 55.862 56.048 0.089 0.000 1.444 143 H CB 1.166 30.925 29.762 -0.004 0.000 1.458 143 H HN 0.314 nan 8.280 nan 0.000 0.572 144 L N 3.998 125.265 121.223 0.073 0.000 2.499 144 L HA 0.063 4.405 4.340 0.002 0.000 0.273 144 L C -0.651 176.222 176.870 0.005 0.000 1.195 144 L CA 0.073 54.818 54.840 -0.158 0.000 0.882 144 L CB 0.307 42.038 42.059 -0.547 0.000 1.133 144 L HN 0.427 nan 8.230 nan 0.000 0.483 145 V N 5.974 125.911 119.914 0.039 0.000 2.405 145 V HA 0.289 4.411 4.120 0.002 0.000 0.264 145 V C 0.289 176.405 176.094 0.036 0.000 1.048 145 V CA -0.133 62.191 62.300 0.040 0.000 0.966 145 V CB -0.311 31.539 31.823 0.046 0.000 1.015 145 V HN 1.032 nan 8.190 nan 0.000 0.477 146 C N 5.028 124.343 119.300 0.025 0.000 3.173 146 C HA 0.912 5.373 4.460 0.002 0.000 0.310 146 C C -0.764 174.241 174.990 0.026 0.000 1.306 146 C CA -1.115 57.922 59.018 0.030 0.000 1.426 146 C CB 2.361 30.111 27.740 0.016 0.000 1.800 146 C HN 0.761 nan 8.230 nan 0.000 0.470 147 R N 0.771 121.291 120.500 0.035 0.000 2.836 147 R HA 0.590 4.932 4.340 0.002 0.000 0.269 147 R C -0.734 175.586 176.300 0.033 0.000 1.010 147 R CA -0.833 55.286 56.100 0.031 0.000 0.930 147 R CB 1.408 31.729 30.300 0.035 0.000 1.218 147 R HN 0.887 nan 8.270 nan 0.000 0.473 148 I N 1.400 121.987 120.570 0.027 0.000 2.906 148 I HA -0.157 4.014 4.170 0.002 0.000 0.302 148 I C 1.491 177.635 176.117 0.046 0.000 1.220 148 I CA 1.985 63.301 61.300 0.027 0.000 1.441 148 I CB -0.013 38.002 38.000 0.025 0.000 1.336 148 I HN 1.046 nan 8.210 nan 0.000 0.565 149 G N 4.049 112.879 108.800 0.049 0.000 2.308 149 G HA2 -0.211 3.750 3.960 0.002 0.000 0.221 149 G HA3 -0.211 3.750 3.960 0.002 0.000 0.221 149 G C 0.103 175.110 174.900 0.180 0.000 1.032 149 G CA -0.278 44.885 45.100 0.104 0.000 0.623 149 G HN 0.581 nan 8.290 nan 0.000 0.506 150 D N 0.101 120.585 120.400 0.140 0.000 2.378 150 D HA 0.468 5.109 4.640 0.002 0.000 0.238 150 D C 0.061 176.488 176.300 0.213 0.000 1.180 150 D CA 0.423 54.546 54.000 0.204 0.000 0.895 150 D CB 0.420 41.292 40.800 0.120 0.000 1.192 150 D HN 0.318 nan 8.370 nan 0.000 0.438 151 W N 0.036 121.343 121.300 0.012 0.000 2.799 151 W HA 0.549 5.211 4.660 0.002 0.000 0.349 151 W C -0.843 175.662 176.519 -0.023 0.000 1.100 151 W CA -0.613 56.735 57.345 0.005 0.000 1.174 151 W CB 0.858 30.306 29.460 -0.019 0.000 1.427 151 W HN 0.016 nan 8.180 nan 0.000 0.547 152 L N 1.696 123.030 121.223 0.184 0.000 2.410 152 L HA 0.322 4.663 4.340 0.002 0.000 0.270 152 L C 0.226 177.139 176.870 0.072 0.000 0.983 152 L CA -0.723 54.099 54.840 -0.031 0.000 0.822 152 L CB 1.883 43.829 42.059 -0.188 0.000 1.285 152 L HN 0.591 nan 8.230 nan 0.000 0.409 153 Q N 1.275 121.125 119.800 0.084 0.000 2.461 153 Q HA -0.309 4.032 4.340 0.002 0.000 0.264 153 Q C 0.653 176.680 176.000 0.045 0.000 1.085 153 Q CA 0.994 56.818 55.803 0.035 0.000 1.006 153 Q CB -1.589 27.024 28.738 -0.208 0.000 1.437 153 Q HN 0.980 nan 8.270 nan 0.000 0.514 154 E N -0.842 119.443 120.200 0.142 0.000 2.440 154 E HA -0.334 4.018 4.350 0.002 0.000 0.246 154 E C 0.535 177.269 176.600 0.223 0.000 1.165 154 E CA 2.091 58.572 56.400 0.135 0.000 0.726 154 E CB -1.888 27.803 29.700 -0.015 0.000 1.271 154 E HN 0.695 nan 8.360 nan 0.000 0.397 155 R N -2.398 118.245 120.500 0.239 0.000 3.350 155 R HA 0.245 4.587 4.340 0.002 0.000 0.148 155 R C -0.243 175.932 176.300 -0.208 0.000 0.732 155 R CA 0.373 56.436 56.100 -0.060 0.000 1.152 155 R CB 0.904 30.957 30.300 -0.411 0.000 1.613 155 R HN 0.388 nan 8.270 nan 0.000 0.529 156 Y N 2.468 122.761 120.300 -0.011 0.000 2.385 156 Y HA 0.319 4.870 4.550 0.002 0.000 0.341 156 Y C -0.507 175.170 175.900 -0.372 0.000 0.965 156 Y CA -0.612 57.415 58.100 -0.122 0.000 1.180 156 Y CB 1.297 39.737 38.460 -0.033 0.000 1.139 156 Y HN 0.074 nan 8.280 nan 0.000 0.502 157 E N 4.611 124.496 120.200 -0.525 0.000 2.167 157 E HA 0.304 4.656 4.350 0.002 0.000 0.284 157 E C -0.709 175.685 176.600 -0.343 0.000 1.016 157 E CA -0.485 55.360 56.400 -0.925 0.000 0.817 157 E CB 0.645 29.658 29.700 -1.144 0.000 1.080 157 E HN 0.630 nan 8.360 nan 0.000 0.397 158 I N 5.254 125.686 120.570 -0.230 0.000 2.533 158 I HA -0.047 4.125 4.170 0.002 0.000 0.284 158 I C 1.146 177.223 176.117 -0.067 0.000 1.109 158 I CA -0.025 61.221 61.300 -0.091 0.000 1.412 158 I CB 0.839 38.816 38.000 -0.038 0.000 1.396 158 I HN 0.520 nan 8.210 nan 0.000 0.543 159 V N 2.283 122.176 119.914 -0.035 0.000 3.451 159 V HA 0.618 4.739 4.120 0.002 0.000 0.288 159 V C 0.475 176.572 176.094 0.005 0.000 1.502 159 V CA 0.264 62.556 62.300 -0.013 0.000 1.026 159 V CB 0.205 32.019 31.823 -0.015 0.000 0.840 159 V HN 0.819 nan 8.190 nan 0.000 0.437 160 G N -0.066 108.739 108.800 0.009 0.000 2.601 160 G HA2 0.452 4.413 3.960 0.002 0.000 0.291 160 G HA3 0.452 4.413 3.960 0.002 0.000 0.291 160 G C -2.092 172.822 174.900 0.024 0.000 1.456 160 G CA -0.753 44.359 45.100 0.019 0.000 0.804 160 G HN 0.040 nan 8.290 nan 0.000 0.499 161 N N 0.301 119.019 118.700 0.029 0.000 2.400 161 N HA 0.465 5.206 4.740 0.002 0.000 0.288 161 N C 0.668 176.205 175.510 0.045 0.000 1.024 161 N CA -0.520 52.551 53.050 0.034 0.000 0.894 161 N CB 2.458 40.960 38.487 0.025 0.000 1.173 161 N HN 0.335 nan 8.380 nan 0.000 0.487 162 L N 0.330 121.588 121.223 0.059 0.000 2.467 162 L HA 0.402 4.744 4.340 0.002 0.000 0.213 162 L C 1.215 178.134 176.870 0.082 0.000 1.053 162 L CA 0.117 55.001 54.840 0.073 0.000 0.847 162 L CB 0.263 42.373 42.059 0.084 0.000 1.075 162 L HN 0.639 nan 8.230 nan 0.000 0.479 163 G N -0.273 108.577 108.800 0.083 0.000 2.325 163 G HA2 0.401 4.362 3.960 0.002 0.000 0.295 163 G HA3 0.401 4.362 3.960 0.002 0.000 0.295 163 G C -1.852 173.081 174.900 0.054 0.000 1.274 163 G CA 0.250 45.398 45.100 0.080 0.000 0.857 163 G HN -0.014 nan 8.290 nan 0.000 0.499 164 E N -2.170 118.036 120.200 0.011 0.000 2.437 164 E HA 0.889 5.240 4.350 0.002 0.000 0.280 164 E C -0.161 176.292 176.600 -0.246 0.000 1.044 164 E CA 0.030 56.342 56.400 -0.146 0.000 0.826 164 E CB 1.293 30.924 29.700 -0.116 0.000 1.358 164 E HN 2.569 nan 8.360 nan 0.000 0.459 165 G N -1.133 107.328 108.800 -0.566 0.000 2.548 165 G HA2 0.463 4.424 3.960 0.002 0.000 0.301 165 G HA3 0.463 4.424 3.960 0.002 0.000 0.301 165 G C 0.660 175.281 174.900 -0.466 0.000 1.349 165 G CA 0.331 45.158 45.100 -0.454 0.000 0.792 165 G HN 1.387 nan 8.290 nan 0.000 0.481 166 T N -1.382 113.047 114.554 -0.209 0.000 2.929 166 T HA -0.096 4.256 4.350 0.002 0.000 0.271 166 T C 2.047 176.513 174.700 -0.390 0.000 1.085 166 T CA 2.286 64.296 62.100 -0.151 0.000 1.125 166 T CB -0.501 68.401 68.868 0.055 0.000 0.874 166 T HN 0.883 nan 8.240 nan 0.000 0.494 167 F N 1.500 121.344 119.950 -0.176 0.000 2.407 167 F HA 0.534 5.063 4.527 0.002 0.000 0.299 167 F C 1.227 176.822 175.800 -0.342 0.000 1.097 167 F CA -0.344 57.489 58.000 -0.279 0.000 1.422 167 F CB -0.797 38.213 39.000 0.016 0.000 1.067 167 F HN 0.538 nan 8.300 nan 0.000 0.539 168 G N 0.860 109.212 108.800 -0.747 0.000 2.233 168 G HA2 0.154 4.115 3.960 0.002 0.000 0.162 168 G HA3 0.154 4.115 3.960 0.002 0.000 0.162 168 G C -1.355 173.295 174.900 -0.417 0.000 1.327 168 G CA -0.451 44.404 45.100 -0.408 0.000 1.187 168 G HN 0.642 nan 8.290 nan 0.000 0.479 169 K N -1.416 118.971 120.400 -0.023 0.000 2.509 169 K HA 0.800 5.121 4.320 0.002 0.000 0.266 169 K C -1.502 175.242 176.600 0.239 0.000 0.987 169 K CA -0.964 55.349 56.287 0.042 0.000 0.868 169 K CB 2.445 34.964 32.500 0.033 0.000 1.421 169 K HN 0.802 nan 8.250 nan 0.000 0.444 170 V N 1.945 121.980 119.914 0.202 0.000 2.444 170 V HA 0.424 4.546 4.120 0.002 0.000 0.294 170 V C -0.388 175.771 176.094 0.108 0.000 1.022 170 V CA -0.759 61.656 62.300 0.192 0.000 0.850 170 V CB 1.112 33.066 31.823 0.218 0.000 0.992 170 V HN 0.653 nan 8.190 nan 0.000 0.426 171 V N 1.343 121.304 119.914 0.078 0.000 2.815 171 V HA 0.700 4.821 4.120 0.002 0.000 0.314 171 V C -0.297 175.822 176.094 0.042 0.000 1.064 171 V CA -0.794 61.535 62.300 0.047 0.000 0.952 171 V CB 1.984 33.820 31.823 0.022 0.000 1.020 171 V HN 0.913 nan 8.190 nan 0.000 0.439 172 E N 1.519 121.740 120.200 0.035 0.000 2.227 172 E HA 0.525 4.876 4.350 0.002 0.000 0.282 172 E C -1.217 175.391 176.600 0.013 0.000 1.015 172 E CA -0.419 56.001 56.400 0.033 0.000 0.823 172 E CB 1.336 31.057 29.700 0.035 0.000 1.081 172 E HN 0.937 nan 8.360 nan 0.000 0.396 173 C N 3.806 123.118 119.300 0.020 0.000 2.848 173 C HA 0.534 4.995 4.460 0.002 0.000 0.317 173 C C -0.585 174.417 174.990 0.020 0.000 1.260 173 C CA -0.812 58.215 59.018 0.015 0.000 1.656 173 C CB 0.954 28.733 27.740 0.063 0.000 2.174 173 C HN 0.697 nan 8.230 nan 0.000 0.479 174 L N 1.894 123.099 121.223 -0.029 0.000 2.307 174 L HA 0.376 4.718 4.340 0.002 0.000 0.284 174 L C -0.528 176.302 176.870 -0.066 0.000 1.023 174 L CA -0.014 54.770 54.840 -0.093 0.000 0.810 174 L CB 1.109 43.035 42.059 -0.222 0.000 1.231 174 L HN 0.633 nan 8.230 nan 0.000 0.423 175 D N 1.883 122.249 120.400 -0.056 0.000 2.456 175 D HA 0.084 4.725 4.640 0.002 0.000 0.219 175 D C 1.041 177.237 176.300 -0.174 0.000 1.126 175 D CA -0.149 53.799 54.000 -0.086 0.000 0.890 175 D CB 0.476 41.300 40.800 0.040 0.000 1.025 175 D HN 0.416 nan 8.370 nan 0.000 0.511 176 H N 2.258 121.221 119.070 -0.178 0.000 2.561 176 H HA -0.018 4.539 4.556 0.002 0.000 0.278 176 H C 1.279 176.568 175.328 -0.064 0.000 1.014 176 H CA 0.821 56.827 56.048 -0.070 0.000 1.211 176 H CB 0.547 30.340 29.762 0.051 0.000 1.365 176 H HN 0.485 nan 8.280 nan 0.000 0.594 177 A N 0.746 123.537 122.820 -0.048 0.000 2.178 177 A HA 0.035 4.356 4.320 0.002 0.000 0.211 177 A C 1.494 179.049 177.584 -0.048 0.000 1.157 177 A CA 0.203 52.206 52.037 -0.057 0.000 0.780 177 A CB 0.347 19.276 19.000 -0.118 0.000 0.828 177 A HN 0.063 nan 8.150 nan 0.000 0.476 178 R N -0.661 119.805 120.500 -0.057 0.000 2.834 178 R HA 0.291 4.632 4.340 0.002 0.000 0.362 178 R C 0.601 176.875 176.300 -0.043 0.000 1.147 178 R CA 0.301 56.380 56.100 -0.035 0.000 1.125 178 R CB -0.236 30.055 30.300 -0.016 0.000 1.361 178 R HN 0.631 nan 8.270 nan 0.000 0.598 179 G N 2.028 110.798 108.800 -0.050 0.000 2.198 179 G HA2 -0.374 3.588 3.960 0.002 0.000 0.260 179 G HA3 -0.374 3.588 3.960 0.002 0.000 0.260 179 G C 0.265 175.103 174.900 -0.104 0.000 1.025 179 G CA 0.688 45.754 45.100 -0.057 0.000 0.769 179 G HN 0.503 nan 8.290 nan 0.000 0.507 180 K N -1.709 118.579 120.400 -0.187 0.000 3.129 180 K HA -0.216 4.105 4.320 0.002 0.000 0.273 180 K C 1.059 177.569 176.600 -0.150 0.000 1.123 180 K CA 0.784 56.896 56.287 -0.291 0.000 0.800 180 K CB -1.894 30.421 32.500 -0.308 0.000 1.238 180 K HN 1.695 nan 8.250 nan 0.000 0.492 181 S N 0.340 115.990 115.700 -0.084 0.000 2.568 181 S HA 0.095 4.567 4.470 0.002 0.000 0.282 181 S C 0.241 174.837 174.600 -0.006 0.000 1.338 181 S CA -0.482 57.702 58.200 -0.028 0.000 1.045 181 S CB 1.081 64.283 63.200 0.003 0.000 0.873 181 S HN 0.227 nan 8.310 nan 0.000 0.516 182 Q N 1.236 121.043 119.800 0.010 0.000 2.286 182 Q HA 0.566 4.907 4.340 0.002 0.000 0.257 182 Q C -0.894 175.143 176.000 0.061 0.000 0.941 182 Q CA -0.535 55.283 55.803 0.026 0.000 0.912 182 Q CB 1.440 30.192 28.738 0.023 0.000 1.192 182 Q HN 0.563 nan 8.270 nan 0.000 0.410 183 V N 1.232 121.191 119.914 0.074 0.000 2.876 183 V HA 0.662 4.783 4.120 0.002 0.000 0.312 183 V C -0.877 175.267 176.094 0.083 0.000 1.085 183 V CA -0.877 61.478 62.300 0.092 0.000 0.945 183 V CB 2.106 33.994 31.823 0.107 0.000 1.017 183 V HN 0.834 nan 8.190 nan 0.000 0.428 184 A N 4.133 127.027 122.820 0.123 0.000 2.249 184 A HA 0.781 5.102 4.320 0.002 0.000 0.314 184 A C -0.993 176.684 177.584 0.155 0.000 1.290 184 A CA -0.274 51.844 52.037 0.136 0.000 0.893 184 A CB 0.514 19.608 19.000 0.156 0.000 1.165 184 A HN 0.776 nan 8.150 nan 0.000 0.530 185 L N 2.802 124.066 121.223 0.068 0.000 2.294 185 L HA 0.436 4.777 4.340 0.002 0.000 0.283 185 L C 0.148 177.054 176.870 0.060 0.000 1.015 185 L CA -0.259 54.573 54.840 -0.012 0.000 0.831 185 L CB 1.152 43.126 42.059 -0.140 0.000 1.217 185 L HN 0.651 nan 8.230 nan 0.000 0.420 186 K N 6.324 126.790 120.400 0.110 0.000 2.285 186 K HA 0.416 4.737 4.320 0.002 0.000 0.286 186 K C -1.068 175.587 176.600 0.091 0.000 1.072 186 K CA -0.287 56.095 56.287 0.159 0.000 0.913 186 K CB 0.403 33.011 32.500 0.180 0.000 1.067 186 K HN 0.680 nan 8.250 nan 0.000 0.479 187 I N 6.829 127.491 120.570 0.154 0.000 2.330 187 I HA 0.221 4.392 4.170 0.002 0.000 0.286 187 I C 0.002 176.241 176.117 0.204 0.000 1.025 187 I CA -0.854 60.512 61.300 0.109 0.000 1.197 187 I CB 1.027 39.055 38.000 0.047 0.000 1.358 187 I HN 0.444 nan 8.210 nan 0.000 0.467 188 I N 5.736 126.433 120.570 0.211 0.000 2.519 188 I HA 0.260 4.431 4.170 0.002 0.000 0.287 188 I C 0.918 177.165 176.117 0.217 0.000 1.047 188 I CA -0.508 60.929 61.300 0.229 0.000 1.381 188 I CB 0.634 38.753 38.000 0.199 0.000 1.417 188 I HN 0.555 nan 8.210 nan 0.000 0.540 189 R N 3.022 123.535 120.500 0.021 0.000 2.697 189 R HA -0.103 4.238 4.340 0.002 0.000 0.265 189 R C 0.568 176.870 176.300 0.004 0.000 1.009 189 R CA -0.019 56.050 56.100 -0.053 0.000 1.099 189 R CB 0.031 30.088 30.300 -0.404 0.000 0.965 189 R HN 0.423 nan 8.270 nan 0.000 0.428 190 N N 2.388 121.014 118.700 -0.125 0.000 3.178 190 N HA 0.066 4.807 4.740 0.002 0.000 0.300 190 N C -1.619 173.853 175.510 -0.063 0.000 1.242 190 N CA 0.036 52.928 53.050 -0.263 0.000 1.192 190 N CB 0.198 38.369 38.487 -0.526 0.000 1.463 190 N HN 0.219 nan 8.380 nan 0.000 0.539 191 V N 0.571 120.505 119.914 0.032 0.000 2.686 191 V HA 0.390 4.511 4.120 0.002 0.000 0.306 191 V C 1.506 177.675 176.094 0.125 0.000 1.065 191 V CA -0.782 61.584 62.300 0.111 0.000 0.894 191 V CB 1.611 33.573 31.823 0.232 0.000 1.004 191 V HN 0.435 nan 8.190 nan 0.000 0.424 192 G N 3.856 112.696 108.800 0.066 0.000 2.529 192 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 192 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 192 G C 1.317 176.225 174.900 0.014 0.000 1.177 192 G CA 1.538 46.658 45.100 0.034 0.000 0.773 192 G HN 0.853 nan 8.290 nan 0.000 0.573 193 K N -0.849 119.534 120.400 -0.029 0.000 2.148 193 K HA -0.039 4.282 4.320 0.002 0.000 0.204 193 K C 2.140 178.610 176.600 -0.216 0.000 1.050 193 K CA 1.284 57.485 56.287 -0.144 0.000 0.942 193 K CB -0.458 31.906 32.500 -0.226 0.000 0.724 193 K HN 0.389 nan 8.250 nan 0.000 0.446 194 Y N 1.359 121.668 120.300 0.016 0.000 2.220 194 Y HA 0.012 4.564 4.550 0.002 0.000 0.291 194 Y C 2.749 178.664 175.900 0.024 0.000 1.129 194 Y CA 1.265 59.383 58.100 0.030 0.000 1.161 194 Y CB -0.249 38.237 38.460 0.042 0.000 0.997 194 Y HN 0.044 nan 8.280 nan 0.000 0.522 195 R N 0.552 121.145 120.500 0.155 0.000 2.091 195 R HA -0.180 4.162 4.340 0.002 0.000 0.238 195 R C 1.966 178.290 176.300 0.040 0.000 1.136 195 R CA 1.717 57.870 56.100 0.089 0.000 0.959 195 R CB -0.034 30.305 30.300 0.064 0.000 0.856 195 R HN 0.169 nan 8.270 nan 0.000 0.437 196 E N 0.465 120.674 120.200 0.016 0.000 2.051 196 E HA -0.167 4.184 4.350 0.002 0.000 0.192 196 E C 1.930 178.516 176.600 -0.023 0.000 0.991 196 E CA 1.477 57.870 56.400 -0.012 0.000 0.799 196 E CB -0.498 29.187 29.700 -0.025 0.000 0.748 196 E HN 0.482 nan 8.360 nan 0.000 0.449 197 A N 1.377 124.183 122.820 -0.024 0.000 1.908 197 A HA -0.148 4.173 4.320 0.002 0.000 0.218 197 A C 2.403 179.979 177.584 -0.013 0.000 1.181 197 A CA 2.388 54.412 52.037 -0.022 0.000 0.627 197 A CB -0.636 18.349 19.000 -0.024 0.000 0.818 197 A HN 0.274 nan 8.150 nan 0.000 0.445 198 A N -0.536 122.291 122.820 0.011 0.000 1.930 198 A HA -0.118 4.203 4.320 0.002 0.000 0.217 198 A C 2.225 179.761 177.584 -0.081 0.000 1.175 198 A CA 1.427 53.457 52.037 -0.011 0.000 0.627 198 A CB -0.423 18.596 19.000 0.031 0.000 0.815 198 A HN 0.546 nan 8.150 nan 0.000 0.443 199 R N -0.599 119.849 120.500 -0.088 0.000 2.081 199 R HA -0.049 4.292 4.340 0.002 0.000 0.235 199 R C 2.017 178.221 176.300 -0.160 0.000 1.131 199 R CA 1.482 57.484 56.100 -0.164 0.000 0.960 199 R CB -0.487 29.749 30.300 -0.107 0.000 0.856 199 R HN 0.511 nan 8.270 nan 0.000 0.436 200 L N 0.347 121.517 121.223 -0.089 0.000 2.046 200 L HA -0.188 4.153 4.340 0.002 0.000 0.208 200 L C 2.612 179.447 176.870 -0.058 0.000 1.077 200 L CA 1.376 56.180 54.840 -0.060 0.000 0.747 200 L CB -0.444 41.597 42.059 -0.029 0.000 0.896 200 L HN 0.308 nan 8.230 nan 0.000 0.432 201 E N 0.923 121.088 120.200 -0.059 0.000 2.051 201 E HA -0.249 4.103 4.350 0.002 0.000 0.192 201 E C 2.307 178.869 176.600 -0.064 0.000 0.991 201 E CA 1.404 57.784 56.400 -0.033 0.000 0.799 201 E CB -0.084 29.608 29.700 -0.013 0.000 0.748 201 E HN 0.442 nan 8.360 nan 0.000 0.449 202 I N 1.532 122.001 120.570 -0.169 0.000 2.194 202 I HA -0.329 3.842 4.170 0.002 0.000 0.246 202 I C 2.159 178.129 176.117 -0.245 0.000 1.093 202 I CA 1.125 62.240 61.300 -0.308 0.000 1.355 202 I CB -0.387 37.200 38.000 -0.688 0.000 1.046 202 I HN 0.173 nan 8.210 nan 0.000 0.413 203 N N 0.324 118.906 118.700 -0.196 0.000 2.166 203 N HA -0.118 4.623 4.740 0.002 0.000 0.186 203 N C 1.906 177.408 175.510 -0.014 0.000 1.019 203 N CA 1.111 54.096 53.050 -0.108 0.000 0.856 203 N CB -0.485 37.956 38.487 -0.077 0.000 0.993 203 N HN 0.174 nan 8.380 nan 0.000 0.426 204 V N 1.527 121.451 119.914 0.016 0.000 2.307 204 V HA -0.154 3.968 4.120 0.002 0.000 0.245 204 V C 2.379 178.485 176.094 0.019 0.000 1.045 204 V CA 1.147 63.496 62.300 0.082 0.000 1.024 204 V CB -0.523 31.333 31.823 0.055 0.000 0.651 204 V HN 0.217 nan 8.190 nan 0.000 0.449 205 L N -0.496 120.712 121.223 -0.025 0.000 2.079 205 L HA -0.218 4.123 4.340 0.002 0.000 0.210 205 L C 2.618 179.467 176.870 -0.035 0.000 1.081 205 L CA 1.705 56.512 54.840 -0.055 0.000 0.752 205 L CB -0.607 41.452 42.059 0.000 0.000 0.896 205 L HN 0.298 nan 8.230 nan 0.000 0.433 206 K N 0.103 120.491 120.400 -0.020 0.000 2.057 206 K HA -0.194 4.127 4.320 0.002 0.000 0.207 206 K C 2.153 178.766 176.600 0.021 0.000 1.049 206 K CA 1.365 57.657 56.287 0.008 0.000 0.931 206 K CB -0.091 32.413 32.500 0.006 0.000 0.714 206 K HN 0.275 nan 8.250 nan 0.000 0.440 207 K N 0.704 121.130 120.400 0.042 0.000 2.097 207 K HA -0.061 4.261 4.320 0.002 0.000 0.205 207 K C 2.115 178.768 176.600 0.087 0.000 1.050 207 K CA 1.046 57.382 56.287 0.080 0.000 0.938 207 K CB -0.083 32.515 32.500 0.163 0.000 0.718 207 K HN 0.074 nan 8.250 nan 0.000 0.442 208 I N 1.089 121.681 120.570 0.036 0.000 2.142 208 I HA -0.293 3.878 4.170 0.002 0.000 0.240 208 I C 2.370 178.466 176.117 -0.036 0.000 1.078 208 I CA 1.074 62.344 61.300 -0.050 0.000 1.343 208 I CB -0.191 37.656 38.000 -0.257 0.000 1.046 208 I HN 0.027 nan 8.210 nan 0.000 0.405 209 K N 1.430 121.811 120.400 -0.032 0.000 2.074 209 K HA -0.283 4.039 4.320 0.002 0.000 0.209 209 K C 1.979 178.591 176.600 0.020 0.000 1.048 209 K CA 1.877 58.164 56.287 0.000 0.000 0.926 209 K CB -0.350 32.158 32.500 0.014 0.000 0.713 209 K HN 0.356 nan 8.250 nan 0.000 0.444 210 E N 0.034 120.248 120.200 0.023 0.000 2.153 210 E HA -0.186 4.165 4.350 0.002 0.000 0.194 210 E C 1.214 177.830 176.600 0.028 0.000 0.988 210 E CA 1.173 57.588 56.400 0.026 0.000 0.811 210 E CB 0.091 29.804 29.700 0.022 0.000 0.746 210 E HN 0.324 nan 8.360 nan 0.000 0.466 211 K N -0.317 120.100 120.400 0.029 0.000 2.361 211 K HA -0.024 4.298 4.320 0.002 0.000 0.196 211 K C 0.167 176.788 176.600 0.035 0.000 1.039 211 K CA 0.531 56.833 56.287 0.025 0.000 1.001 211 K CB 0.397 32.912 32.500 0.025 0.000 0.795 211 K HN -0.063 nan 8.250 nan 0.000 0.495 212 D N 0.662 121.094 120.400 0.054 0.000 2.613 212 D HA 0.137 4.778 4.640 0.002 0.000 0.312 212 D C 0.092 176.442 176.300 0.084 0.000 1.202 212 D CA -0.123 53.949 54.000 0.120 0.000 0.825 212 D CB 0.473 41.371 40.800 0.163 0.000 1.113 212 D HN -0.204 nan 8.370 nan 0.000 0.502 213 K N 0.163 120.603 120.400 0.068 0.000 2.217 213 K HA -0.026 4.295 4.320 0.002 0.000 0.202 213 K C 1.672 178.292 176.600 0.035 0.000 1.051 213 K CA 1.377 57.691 56.287 0.044 0.000 0.952 213 K CB 0.370 32.892 32.500 0.037 0.000 0.736 213 K HN 0.348 nan 8.250 nan 0.000 0.453 214 E N 1.403 121.623 120.200 0.034 0.000 2.437 214 E HA -0.017 4.334 4.350 0.002 0.000 0.189 214 E C 0.105 176.694 176.600 -0.018 0.000 1.054 214 E CA -0.110 56.291 56.400 0.003 0.000 0.874 214 E CB -0.677 29.015 29.700 -0.013 0.000 1.011 214 E HN 0.307 nan 8.360 nan 0.000 0.474 215 N N 0.140 118.844 118.700 0.008 0.000 2.678 215 N HA -0.218 4.523 4.740 0.002 0.000 0.268 215 N C 0.740 176.206 175.510 -0.074 0.000 1.010 215 N CA 1.143 54.193 53.050 -0.001 0.000 0.784 215 N CB -0.958 37.535 38.487 0.009 0.000 0.905 215 N HN 0.647 nan 8.380 nan 0.000 0.552 216 K N -0.581 119.730 120.400 -0.148 0.000 2.334 216 K HA 0.088 4.409 4.320 0.002 0.000 0.195 216 K C 0.433 176.631 176.600 -0.670 0.000 1.045 216 K CA 0.536 56.550 56.287 -0.456 0.000 1.004 216 K CB 0.253 32.352 32.500 -0.669 0.000 0.837 216 K HN 0.215 nan 8.250 nan 0.000 0.510 217 F N 1.500 121.379 119.950 -0.120 0.000 2.925 217 F HA 0.293 4.821 4.527 0.002 0.000 0.302 217 F C 0.062 175.803 175.800 -0.099 0.000 1.189 217 F CA -0.210 57.708 58.000 -0.136 0.000 1.346 217 F CB -0.016 38.924 39.000 -0.100 0.000 0.954 217 F HN -0.099 nan 8.300 nan 0.000 0.506 218 L N -1.704 119.513 121.223 -0.010 0.000 3.898 218 L HA -0.288 4.053 4.340 0.002 0.000 0.407 218 L C -0.415 176.496 176.870 0.067 0.000 1.207 218 L CA -0.300 54.538 54.840 -0.003 0.000 0.931 218 L CB -2.914 39.121 42.059 -0.039 0.000 2.014 218 L HN 0.290 nan 8.230 nan 0.000 0.858 219 C N 0.119 119.479 119.300 0.101 0.000 2.366 219 C HA 0.573 5.034 4.460 0.002 0.000 0.345 219 C C 1.230 176.309 174.990 0.148 0.000 1.209 219 C CA -0.676 58.452 59.018 0.184 0.000 2.050 219 C CB 1.716 29.511 27.740 0.091 0.000 2.359 219 C HN 0.156 nan 8.230 nan 0.000 0.527 220 V N 4.673 124.716 119.914 0.215 0.000 2.352 220 V HA 0.144 4.265 4.120 0.002 0.000 0.253 220 V C 0.029 176.282 176.094 0.266 0.000 1.083 220 V CA 0.178 62.580 62.300 0.170 0.000 0.993 220 V CB -0.504 31.334 31.823 0.026 0.000 1.111 220 V HN 0.502 nan 8.190 nan 0.000 0.490 221 L N 4.652 126.011 121.223 0.227 0.000 2.360 221 L HA 0.532 4.873 4.340 0.002 0.000 0.271 221 L C 0.119 177.154 176.870 0.275 0.000 1.057 221 L CA -0.437 54.534 54.840 0.218 0.000 0.803 221 L CB 1.497 43.599 42.059 0.073 0.000 1.207 221 L HN 0.632 nan 8.230 nan 0.000 0.445 222 M N 0.991 120.675 119.600 0.139 0.000 2.200 222 M HA 0.115 4.597 4.480 0.002 0.000 0.355 222 M C 0.922 177.209 176.300 -0.022 0.000 1.283 222 M CA 0.127 55.357 55.300 -0.116 0.000 1.124 222 M CB 1.000 33.501 32.600 -0.164 0.000 1.625 222 M HN 0.794 nan 8.290 nan 0.000 0.463 223 S N 2.245 117.919 115.700 -0.042 0.000 2.439 223 S HA 0.142 4.614 4.470 0.002 0.000 0.224 223 S C 0.091 174.727 174.600 0.060 0.000 1.029 223 S CA 0.263 58.483 58.200 0.033 0.000 0.946 223 S CB 0.155 63.393 63.200 0.063 0.000 0.797 223 S HN 0.853 nan 8.310 nan 0.000 0.504 224 D N -0.729 119.695 120.400 0.041 0.000 2.622 224 D HA 0.466 5.107 4.640 0.002 0.000 0.255 224 D C -1.840 174.543 176.300 0.139 0.000 1.246 224 D CA -0.663 53.405 54.000 0.114 0.000 0.795 224 D CB 1.482 42.419 40.800 0.228 0.000 1.369 224 D HN 0.390 nan 8.370 nan 0.000 0.425 225 W N 1.726 123.060 121.300 0.056 0.000 3.118 225 W HA 0.723 5.384 4.660 0.002 0.000 0.328 225 W C -1.917 174.707 176.519 0.175 0.000 1.239 225 W CA -1.262 56.055 57.345 -0.047 0.000 1.176 225 W CB 0.342 29.746 29.460 -0.094 0.000 1.433 225 W HN 0.392 nan 8.180 nan 0.000 0.562 226 F N -0.065 120.004 119.950 0.199 0.000 2.719 226 F HA 0.416 4.945 4.527 0.002 0.000 0.309 226 F C -1.367 174.604 175.800 0.285 0.000 1.138 226 F CA -1.335 56.690 58.000 0.041 0.000 0.943 226 F CB 0.964 39.950 39.000 -0.024 0.000 1.304 226 F HN 0.289 nan 8.300 nan 0.000 0.445 227 N N 1.677 120.634 118.700 0.429 0.000 2.426 227 N HA 0.250 4.991 4.740 0.002 0.000 0.257 227 N C -1.904 173.879 175.510 0.455 0.000 1.002 227 N CA -0.386 52.879 53.050 0.358 0.000 0.942 227 N CB 0.785 39.435 38.487 0.271 0.000 1.112 227 N HN 0.702 nan 8.380 nan 0.000 0.499 228 F N 4.719 124.872 119.950 0.339 0.000 2.311 228 F HA 0.268 4.797 4.527 0.002 0.000 0.371 228 F C 0.000 176.047 175.800 0.412 0.000 1.083 228 F CA -0.395 57.845 58.000 0.400 0.000 1.113 228 F CB -0.241 39.090 39.000 0.551 0.000 1.349 228 F HN 0.665 nan 8.300 nan 0.000 0.470 229 H N 3.399 122.389 119.070 -0.134 0.000 2.626 229 H HA -0.131 4.426 4.556 0.002 0.000 0.317 229 H C 1.392 176.701 175.328 -0.031 0.000 1.140 229 H CA 1.060 57.031 56.048 -0.129 0.000 1.134 229 H CB -1.202 28.402 29.762 -0.263 0.000 1.486 229 H HN 1.072 nan 8.280 nan 0.000 0.417 230 G N -1.238 107.603 108.800 0.068 0.000 2.241 230 G HA2 -0.320 3.641 3.960 0.002 0.000 0.244 230 G HA3 -0.320 3.641 3.960 0.002 0.000 0.244 230 G C 0.035 174.897 174.900 -0.063 0.000 0.998 230 G CA 0.180 45.266 45.100 -0.022 0.000 0.621 230 G HN 0.692 nan 8.290 nan 0.000 0.519 231 H N 1.443 120.634 119.070 0.202 0.000 2.782 231 H HA 0.374 4.931 4.556 0.002 0.000 0.285 231 H C 0.846 176.281 175.328 0.178 0.000 1.093 231 H CA -0.192 55.976 56.048 0.200 0.000 1.410 231 H CB 0.530 30.461 29.762 0.282 0.000 1.439 231 H HN 0.138 nan 8.280 nan 0.000 0.469 232 M N 2.815 122.534 119.600 0.198 0.000 2.219 232 M HA 0.068 4.549 4.480 0.002 0.000 0.353 232 M C 0.162 176.468 176.300 0.009 0.000 1.304 232 M CA -0.127 55.243 55.300 0.117 0.000 1.115 232 M CB -0.107 32.548 32.600 0.092 0.000 1.664 232 M HN 0.507 nan 8.290 nan 0.000 0.459 233 C N 5.473 124.636 119.300 -0.229 0.000 2.441 233 C HA 0.738 5.199 4.460 0.002 0.000 0.318 233 C C 0.075 174.796 174.990 -0.449 0.000 1.222 233 C CA -0.976 57.763 59.018 -0.464 0.000 1.474 233 C CB 0.813 27.942 27.740 -1.018 0.000 2.125 233 C HN 0.796 nan 8.230 nan 0.000 0.479 234 I N 2.764 123.165 120.570 -0.282 0.000 2.436 234 I HA 0.579 4.750 4.170 0.002 0.000 0.289 234 I C 0.304 176.146 176.117 -0.459 0.000 1.010 234 I CA -0.235 60.867 61.300 -0.330 0.000 1.098 234 I CB 1.410 39.237 38.000 -0.287 0.000 1.266 234 I HN 0.738 nan 8.210 nan 0.000 0.434 235 A N 6.730 129.261 122.820 -0.481 0.000 2.290 235 A HA 0.841 5.162 4.320 0.002 0.000 0.310 235 A C -1.054 176.233 177.584 -0.494 0.000 1.202 235 A CA -0.126 51.694 52.037 -0.362 0.000 0.837 235 A CB 0.254 19.120 19.000 -0.223 0.000 1.139 235 A HN 0.555 nan 8.150 nan 0.000 0.509 236 F N 0.152 120.109 119.950 0.011 0.000 2.563 236 F HA 0.392 4.920 4.527 0.002 0.000 0.316 236 F C 0.573 176.398 175.800 0.042 0.000 1.076 236 F CA -0.663 57.359 58.000 0.036 0.000 0.921 236 F CB 1.635 40.655 39.000 0.034 0.000 1.209 236 F HN 0.715 nan 8.300 nan 0.000 0.462 237 E N 1.807 122.147 120.200 0.234 0.000 2.452 237 E HA 0.053 4.405 4.350 0.002 0.000 0.261 237 E C -0.843 175.845 176.600 0.146 0.000 0.987 237 E CA -0.475 56.016 56.400 0.152 0.000 0.926 237 E CB 0.715 30.485 29.700 0.117 0.000 0.934 237 E HN 0.527 nan 8.360 nan 0.000 0.452 238 L N 5.963 127.252 121.223 0.109 0.000 2.410 238 L HA 0.216 4.557 4.340 0.002 0.000 0.273 238 L C -0.885 176.033 176.870 0.081 0.000 1.144 238 L CA 0.513 55.409 54.840 0.094 0.000 0.863 238 L CB 0.293 42.396 42.059 0.074 0.000 1.140 238 L HN 0.535 nan 8.230 nan 0.000 0.463 239 L N 3.633 124.903 121.223 0.078 0.000 2.293 239 L HA 0.736 5.077 4.340 0.002 0.000 0.264 239 L C 0.950 177.876 176.870 0.093 0.000 1.029 239 L CA -0.764 54.122 54.840 0.077 0.000 0.897 239 L CB 0.981 43.077 42.059 0.062 0.000 1.497 239 L HN 0.690 nan 8.230 nan 0.000 0.495 240 G N -0.525 108.349 108.800 0.123 0.000 2.508 240 G HA2 0.264 4.225 3.960 0.002 0.000 0.278 240 G HA3 0.264 4.225 3.960 0.002 0.000 0.278 240 G C -0.541 174.472 174.900 0.188 0.000 1.389 240 G CA -0.619 44.582 45.100 0.168 0.000 1.050 240 G HN 0.448 nan 8.290 nan 0.000 0.522 241 K N 0.242 120.795 120.400 0.255 0.000 2.440 241 K HA 0.014 4.335 4.320 0.002 0.000 0.270 241 K C 0.489 177.237 176.600 0.247 0.000 0.980 241 K CA 0.115 56.557 56.287 0.258 0.000 0.953 241 K CB 0.289 32.991 32.500 0.336 0.000 0.925 241 K HN 0.682 nan 8.250 nan 0.000 0.497 242 N N -0.852 117.953 118.700 0.175 0.000 2.381 242 N HA -0.034 4.707 4.740 0.002 0.000 0.254 242 N C 0.718 176.314 175.510 0.143 0.000 1.264 242 N CA -0.088 53.018 53.050 0.093 0.000 0.942 242 N CB 0.487 39.031 38.487 0.094 0.000 1.190 242 N HN 0.561 nan 8.380 nan 0.000 0.495 243 T N -3.565 110.991 114.554 0.003 0.000 3.035 243 T HA -0.100 4.251 4.350 0.002 0.000 0.268 243 T C 1.241 176.172 174.700 0.385 0.000 1.109 243 T CA 0.405 62.538 62.100 0.056 0.000 1.119 243 T CB -0.612 68.104 68.868 -0.252 0.000 0.900 243 T HN 0.486 nan 8.240 nan 0.000 0.503 244 F N 2.326 122.411 119.950 0.224 0.000 2.128 244 F HA 0.117 4.646 4.527 0.002 0.000 0.295 244 F C 2.332 178.233 175.800 0.168 0.000 1.100 244 F CA 1.105 59.248 58.000 0.240 0.000 1.260 244 F CB -0.236 38.879 39.000 0.192 0.000 1.009 244 F HN -0.026 nan 8.300 nan 0.000 0.476 245 E N 0.108 120.345 120.200 0.061 0.000 2.077 245 E HA -0.238 4.113 4.350 0.002 0.000 0.193 245 E C 2.215 178.728 176.600 -0.145 0.000 0.989 245 E CA 1.321 57.661 56.400 -0.100 0.000 0.800 245 E CB -0.935 28.836 29.700 0.118 0.000 0.746 245 E HN 0.522 nan 8.360 nan 0.000 0.452 246 F N 1.045 120.979 119.950 -0.028 0.000 2.095 246 F HA -0.247 4.281 4.527 0.002 0.000 0.298 246 F C 2.280 177.933 175.800 -0.246 0.000 1.104 246 F CA 1.046 59.030 58.000 -0.026 0.000 1.232 246 F CB -0.166 39.026 39.000 0.320 0.000 0.987 246 F HN 0.045 nan 8.300 nan 0.000 0.475 247 L N 1.031 122.244 121.223 -0.017 0.000 2.012 247 L HA -0.236 4.105 4.340 0.002 0.000 0.210 247 L C 2.432 178.810 176.870 -0.821 0.000 1.073 247 L CA 2.166 56.813 54.840 -0.322 0.000 0.748 247 L CB -1.049 40.965 42.059 -0.074 0.000 0.891 247 L HN 0.191 nan 8.230 nan 0.000 0.431 248 K N -0.874 118.841 120.400 -1.143 0.000 2.026 248 K HA -0.193 4.128 4.320 0.002 0.000 0.208 248 K C 1.864 177.945 176.600 -0.866 0.000 1.048 248 K CA 1.608 56.992 56.287 -1.505 0.000 0.929 248 K CB -0.116 31.683 32.500 -1.168 0.000 0.713 248 K HN 0.304 nan 8.250 nan 0.000 0.439 249 E N 0.573 120.383 120.200 -0.650 0.000 2.333 249 E HA -0.151 4.200 4.350 0.002 0.000 0.198 249 E C 0.920 177.149 176.600 -0.619 0.000 1.007 249 E CA 0.734 56.805 56.400 -0.548 0.000 0.845 249 E CB -0.254 29.130 29.700 -0.527 0.000 0.766 249 E HN 0.298 nan 8.360 nan 0.000 0.507 250 N N 1.116 119.402 118.700 -0.690 0.000 2.322 250 N HA -0.054 4.687 4.740 0.002 0.000 0.216 250 N C -0.113 175.162 175.510 -0.391 0.000 1.144 250 N CA 0.006 52.717 53.050 -0.566 0.000 0.830 250 N CB -0.308 37.842 38.487 -0.563 0.000 1.034 250 N HN -0.090 nan 8.380 nan 0.000 0.484 251 N N 0.214 118.682 118.700 -0.387 0.000 2.708 251 N HA -0.278 4.463 4.740 0.002 0.000 0.249 251 N C -0.808 174.699 175.510 -0.006 0.000 1.097 251 N CA 0.862 53.802 53.050 -0.183 0.000 0.710 251 N CB -1.675 36.761 38.487 -0.086 0.000 1.032 251 N HN 0.343 nan 8.380 nan 0.000 0.551 252 F N -3.279 116.590 119.950 -0.135 0.000 2.953 252 F HA -0.310 4.218 4.527 0.002 0.000 0.292 252 F C 0.690 176.446 175.800 -0.073 0.000 0.747 252 F CA 1.170 59.125 58.000 -0.075 0.000 1.222 252 F CB -1.928 37.080 39.000 0.012 0.000 1.457 252 F HN 0.334 nan 8.300 nan 0.000 0.383 253 Q N 2.615 122.391 119.800 -0.040 0.000 2.297 253 Q HA 0.215 4.556 4.340 0.002 0.000 0.267 253 Q C -1.888 174.025 176.000 -0.146 0.000 1.006 253 Q CA -1.614 54.144 55.803 -0.075 0.000 0.896 253 Q CB 0.603 29.271 28.738 -0.117 0.000 1.186 253 Q HN 0.036 nan 8.270 nan 0.000 0.392 254 P HA -0.017 nan 4.420 nan 0.000 0.274 254 P C -1.080 176.131 177.300 -0.147 0.000 1.246 254 P CA -0.220 62.804 63.100 -0.126 0.000 0.795 254 P CB 0.502 32.125 31.700 -0.128 0.000 1.006 255 Y N 0.634 120.952 120.300 0.030 0.000 2.597 255 Y HA 0.114 4.665 4.550 0.002 0.000 0.336 255 Y C -1.290 174.591 175.900 -0.031 0.000 1.216 255 Y CA -1.285 56.829 58.100 0.023 0.000 1.463 255 Y CB -1.145 37.355 38.460 0.066 0.000 1.303 255 Y HN 0.299 nan 8.280 nan 0.000 0.576 256 P HA -0.027 nan 4.420 nan 0.000 0.269 256 P C 0.895 178.253 177.300 0.097 0.000 1.209 256 P CA -0.159 62.908 63.100 -0.055 0.000 0.776 256 P CB 0.784 32.312 31.700 -0.287 0.000 0.876 257 L N 4.251 125.560 121.223 0.144 0.000 2.021 257 L HA -0.189 4.152 4.340 0.002 0.000 0.215 257 L C -0.788 176.204 176.870 0.203 0.000 1.074 257 L CA 2.522 57.484 54.840 0.203 0.000 0.760 257 L CB -1.560 40.543 42.059 0.073 0.000 0.889 257 L HN 0.399 nan 8.230 nan 0.000 0.433 258 P HA -0.179 nan 4.420 nan 0.000 0.216 258 P C 1.027 178.495 177.300 0.280 0.000 1.150 258 P CA 1.651 64.851 63.100 0.168 0.000 0.837 258 P CB -0.223 31.576 31.700 0.164 0.000 0.786 259 H N -1.296 117.842 119.070 0.113 0.000 2.326 259 H HA -0.058 4.500 4.556 0.002 0.000 0.301 259 H C 1.883 177.267 175.328 0.094 0.000 1.081 259 H CA 0.805 56.915 56.048 0.104 0.000 1.334 259 H CB -0.501 29.328 29.762 0.112 0.000 1.385 259 H HN -0.105 nan 8.280 nan 0.000 0.504 260 V N 1.125 121.214 119.914 0.291 0.000 2.332 260 V HA -0.294 3.827 4.120 0.002 0.000 0.248 260 V C 2.527 178.832 176.094 0.352 0.000 1.055 260 V CA 2.040 64.522 62.300 0.303 0.000 1.038 260 V CB -0.546 31.501 31.823 0.373 0.000 0.651 260 V HN 0.352 nan 8.190 nan 0.000 0.450 261 R N -0.780 119.918 120.500 0.329 0.000 2.066 261 R HA -0.197 4.144 4.340 0.002 0.000 0.232 261 R C 2.506 178.972 176.300 0.277 0.000 1.131 261 R CA 1.946 58.154 56.100 0.181 0.000 0.955 261 R CB -0.515 29.635 30.300 -0.250 0.000 0.851 261 R HN 0.721 nan 8.270 nan 0.000 0.432 262 H N -0.202 118.924 119.070 0.092 0.000 2.353 262 H HA -0.110 4.447 4.556 0.002 0.000 0.300 262 H C 2.094 177.497 175.328 0.126 0.000 1.090 262 H CA 1.880 57.971 56.048 0.071 0.000 1.327 262 H CB 0.067 29.824 29.762 -0.008 0.000 1.383 262 H HN 0.248 nan 8.280 nan 0.000 0.508 263 M N 0.097 119.724 119.600 0.046 0.000 2.117 263 M HA -0.134 4.348 4.480 0.002 0.000 0.262 263 M C 2.827 179.186 176.300 0.099 0.000 1.065 263 M CA 1.330 56.603 55.300 -0.045 0.000 1.114 263 M CB -0.155 32.379 32.600 -0.110 0.000 1.361 263 M HN 0.369 nan 8.290 nan 0.000 0.408 264 A N -0.466 122.511 122.820 0.262 0.000 1.933 264 A HA -0.224 4.097 4.320 0.002 0.000 0.218 264 A C 1.999 179.761 177.584 0.297 0.000 1.175 264 A CA 1.479 53.722 52.037 0.344 0.000 0.628 264 A CB -1.039 18.294 19.000 0.554 0.000 0.814 264 A HN 0.579 nan 8.150 nan 0.000 0.444 265 Y N 0.650 120.990 120.300 0.067 0.000 2.145 265 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 265 Y C 2.500 178.343 175.900 -0.095 0.000 1.145 265 Y CA 2.262 60.137 58.100 -0.374 0.000 1.148 265 Y CB -0.550 37.650 38.460 -0.433 0.000 0.981 265 Y HN 0.456 nan 8.280 nan 0.000 0.507 266 Q N -0.111 119.643 119.800 -0.077 0.000 2.084 266 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 266 Q C 2.363 178.333 176.000 -0.051 0.000 0.978 266 Q CA 1.933 57.704 55.803 -0.053 0.000 0.844 266 Q CB -0.292 28.395 28.738 -0.084 0.000 0.898 266 Q HN 0.504 nan 8.270 nan 0.000 0.426 267 L N -0.150 121.047 121.223 -0.044 0.000 2.017 267 L HA -0.253 4.088 4.340 0.002 0.000 0.208 267 L C 2.604 179.438 176.870 -0.061 0.000 1.073 267 L CA 0.893 55.703 54.840 -0.051 0.000 0.745 267 L CB -0.532 41.508 42.059 -0.031 0.000 0.894 267 L HN 0.397 nan 8.230 nan 0.000 0.432 268 C N -1.430 117.843 119.300 -0.045 0.000 2.413 268 C HA -0.204 4.257 4.460 0.002 0.000 0.276 268 C C 2.759 177.675 174.990 -0.124 0.000 1.248 268 C CA 0.483 59.463 59.018 -0.063 0.000 1.742 268 C CB -1.236 26.496 27.740 -0.013 0.000 2.017 268 C HN 0.492 nan 8.230 nan 0.000 0.481 269 H N 0.317 119.265 119.070 -0.204 0.000 2.326 269 H HA -0.069 4.488 4.556 0.002 0.000 0.301 269 H C 2.416 177.687 175.328 -0.094 0.000 1.081 269 H CA 1.888 57.843 56.048 -0.154 0.000 1.334 269 H CB -0.277 29.381 29.762 -0.173 0.000 1.385 269 H HN 0.475 nan 8.280 nan 0.000 0.504 270 A N 1.180 124.015 122.820 0.024 0.000 1.883 270 A HA -0.140 4.182 4.320 0.002 0.000 0.217 270 A C 2.425 179.968 177.584 -0.069 0.000 1.186 270 A CA 1.173 53.222 52.037 0.019 0.000 0.624 270 A CB -0.596 18.408 19.000 0.007 0.000 0.822 270 A HN 0.256 nan 8.150 nan 0.000 0.444 271 L N -0.757 120.366 121.223 -0.167 0.000 2.240 271 L HA -0.030 4.311 4.340 0.002 0.000 0.211 271 L C 2.493 179.025 176.870 -0.564 0.000 1.106 271 L CA 1.771 56.391 54.840 -0.367 0.000 0.793 271 L CB -1.192 40.618 42.059 -0.415 0.000 0.927 271 L HN 0.575 nan 8.230 nan 0.000 0.446 272 R N 0.167 120.457 120.500 -0.350 0.000 2.081 272 R HA -0.192 4.150 4.340 0.002 0.000 0.235 272 R C 2.527 178.696 176.300 -0.219 0.000 1.131 272 R CA 2.248 58.191 56.100 -0.263 0.000 0.960 272 R CB -0.909 29.239 30.300 -0.253 0.000 0.856 272 R HN 0.190 nan 8.270 nan 0.000 0.436 273 F N 0.666 120.461 119.950 -0.258 0.000 2.134 273 F HA 0.054 4.582 4.527 0.002 0.000 0.299 273 F C 2.199 177.854 175.800 -0.242 0.000 1.097 273 F CA 1.829 59.608 58.000 -0.369 0.000 1.264 273 F CB -0.990 37.611 39.000 -0.666 0.000 1.001 273 F HN 0.119 nan 8.300 nan 0.000 0.479 274 L N -1.037 120.094 121.223 -0.154 0.000 2.046 274 L HA -0.213 4.129 4.340 0.002 0.000 0.208 274 L C 2.545 179.457 176.870 0.070 0.000 1.077 274 L CA 1.968 56.783 54.840 -0.042 0.000 0.747 274 L CB -1.327 40.753 42.059 0.034 0.000 0.896 274 L HN 0.565 nan 8.230 nan 0.000 0.432 275 H N -0.270 118.778 119.070 -0.038 0.000 2.421 275 H HA -0.166 4.391 4.556 0.002 0.000 0.298 275 H C 2.073 177.390 175.328 -0.019 0.000 1.087 275 H CA 1.197 57.237 56.048 -0.014 0.000 1.330 275 H CB 0.173 29.933 29.762 -0.003 0.000 1.388 275 H HN 0.524 nan 8.280 nan 0.000 0.526 276 E N 0.713 120.955 120.200 0.070 0.000 2.427 276 E HA -0.070 4.281 4.350 0.002 0.000 0.196 276 E C 0.701 177.309 176.600 0.012 0.000 1.028 276 E CA 0.412 56.821 56.400 0.015 0.000 0.864 276 E CB 0.083 29.756 29.700 -0.046 0.000 0.813 276 E HN 0.397 nan 8.360 nan 0.000 0.514 277 N N 1.324 120.037 118.700 0.022 0.000 2.320 277 N HA 0.034 4.775 4.740 0.002 0.000 0.237 277 N C -0.537 175.069 175.510 0.159 0.000 1.129 277 N CA 0.062 53.154 53.050 0.070 0.000 0.854 277 N CB 0.642 39.156 38.487 0.045 0.000 1.083 277 N HN 0.224 nan 8.380 nan 0.000 0.504 278 Q N -0.342 119.537 119.800 0.132 0.000 2.494 278 Q HA -0.205 4.136 4.340 0.002 0.000 0.266 278 Q C -0.818 175.249 176.000 0.113 0.000 1.053 278 Q CA 0.561 56.461 55.803 0.163 0.000 1.029 278 Q CB -1.232 27.654 28.738 0.246 0.000 1.423 278 Q HN 0.285 nan 8.270 nan 0.000 0.516 279 L N -0.125 121.098 121.223 0.000 0.000 2.346 279 L HA 0.585 4.926 4.340 0.002 0.000 0.274 279 L C -0.322 176.551 176.870 0.005 0.000 1.007 279 L CA 0.148 54.867 54.840 -0.201 0.000 0.818 279 L CB 2.286 44.109 42.059 -0.393 0.000 1.284 279 L HN -0.023 nan 8.230 nan 0.000 0.424 280 T N 2.981 117.526 114.554 -0.015 0.000 2.824 280 T HA 0.266 4.617 4.350 0.002 0.000 0.282 280 T C 0.608 175.355 174.700 0.079 0.000 0.993 280 T CA -0.178 61.987 62.100 0.108 0.000 0.967 280 T CB 1.144 70.120 68.868 0.179 0.000 0.960 280 T HN 0.616 nan 8.240 nan 0.000 0.441 281 H N 3.226 122.321 119.070 0.042 0.000 2.299 281 H HA -0.126 4.431 4.556 0.002 0.000 0.302 281 H C 1.847 177.091 175.328 -0.140 0.000 1.078 281 H CA 2.969 58.984 56.048 -0.056 0.000 1.323 281 H CB 0.030 29.730 29.762 -0.104 0.000 1.381 281 H HN 0.986 nan 8.280 nan 0.000 0.498 282 T N -2.341 112.247 114.554 0.057 0.000 7.776 282 T HA -0.263 4.088 4.350 0.002 0.000 0.302 282 T C 0.463 175.122 174.700 -0.068 0.000 2.093 282 T CA 1.827 63.831 62.100 -0.159 0.000 3.360 282 T CB -2.024 66.590 68.868 -0.422 0.000 1.793 282 T HN 0.458 nan 8.240 nan 0.000 1.076 283 D N 0.775 121.286 120.400 0.184 0.000 2.804 283 D HA 0.468 5.110 4.640 0.002 0.000 0.308 283 D C 0.176 176.422 176.300 -0.091 0.000 1.371 283 D CA -0.543 53.488 54.000 0.051 0.000 0.823 283 D CB -0.112 40.685 40.800 -0.005 0.000 1.126 283 D HN 0.721 nan 8.370 nan 0.000 0.467 284 L N 1.634 122.693 121.223 -0.273 0.000 2.410 284 L HA 0.307 4.648 4.340 0.002 0.000 0.273 284 L C 0.561 177.140 176.870 -0.486 0.000 1.152 284 L CA 0.368 54.906 54.840 -0.503 0.000 0.855 284 L CB 0.438 42.226 42.059 -0.451 0.000 1.129 284 L HN 0.091 nan 8.230 nan 0.000 0.463 285 K N 1.869 121.926 120.400 -0.571 0.000 2.658 285 K HA 0.392 4.714 4.320 0.002 0.000 0.293 285 K C -2.804 173.511 176.600 -0.475 0.000 1.026 285 K CA -1.507 54.249 56.287 -0.884 0.000 0.871 285 K CB 1.048 32.904 32.500 -1.074 0.000 1.524 285 K HN -0.094 nan 8.250 nan 0.000 0.400 286 P HA -0.154 nan 4.420 nan 0.000 0.216 286 P C 0.490 177.816 177.300 0.043 0.000 1.150 286 P CA 1.349 64.454 63.100 0.009 0.000 0.837 286 P CB 0.147 32.020 31.700 0.287 0.000 0.786 287 E N -0.919 119.278 120.200 -0.005 0.000 2.267 287 E HA -0.144 4.208 4.350 0.002 0.000 0.197 287 E C 0.942 177.509 176.600 -0.055 0.000 0.998 287 E CA 0.733 57.144 56.400 0.018 0.000 0.830 287 E CB -0.462 29.207 29.700 -0.052 0.000 0.751 287 E HN 0.266 nan 8.360 nan 0.000 0.491 288 N N 0.144 118.757 118.700 -0.145 0.000 2.268 288 N HA 0.055 4.796 4.740 0.002 0.000 0.204 288 N C -0.620 174.767 175.510 -0.205 0.000 1.124 288 N CA 0.367 53.304 53.050 -0.188 0.000 0.838 288 N CB 0.650 38.995 38.487 -0.237 0.000 0.994 288 N HN 0.038 nan 8.380 nan 0.000 0.489 289 I N 1.802 122.272 120.570 -0.167 0.000 2.382 289 I HA 0.344 4.515 4.170 0.002 0.000 0.286 289 I C -0.184 175.800 176.117 -0.221 0.000 1.002 289 I CA -0.602 60.584 61.300 -0.190 0.000 1.135 289 I CB 1.284 39.193 38.000 -0.153 0.000 1.288 289 I HN -0.225 nan 8.210 nan 0.000 0.448 290 L N 5.375 126.470 121.223 -0.213 0.000 2.334 290 L HA 0.523 4.864 4.340 0.002 0.000 0.276 290 L C -0.440 176.285 176.870 -0.242 0.000 1.014 290 L CA -0.834 53.901 54.840 -0.176 0.000 0.815 290 L CB 1.352 43.372 42.059 -0.065 0.000 1.268 290 L HN 0.208 nan 8.230 nan 0.000 0.428 291 F N 1.150 121.073 119.950 -0.045 0.000 2.484 291 F HA 0.051 4.579 4.527 0.002 0.000 0.360 291 F C 1.455 177.237 175.800 -0.030 0.000 1.101 291 F CA -0.124 57.833 58.000 -0.072 0.000 1.251 291 F CB 0.626 39.572 39.000 -0.090 0.000 1.132 291 F HN 0.172 nan 8.300 nan 0.000 0.570 292 V N 1.261 121.269 119.914 0.155 0.000 2.324 292 V HA -0.258 3.863 4.120 0.002 0.000 0.250 292 V C 0.837 176.994 176.094 0.106 0.000 1.060 292 V CA 1.760 64.119 62.300 0.098 0.000 1.042 292 V CB -0.624 31.240 31.823 0.068 0.000 0.650 292 V HN 0.774 nan 8.190 nan 0.000 0.450 293 N N -0.771 117.999 118.700 0.117 0.000 2.500 293 N HA 0.111 4.852 4.740 0.002 0.000 0.291 293 N C 0.234 175.772 175.510 0.048 0.000 1.092 293 N CA 0.460 53.555 53.050 0.076 0.000 0.890 293 N CB 2.093 40.597 38.487 0.029 0.000 1.466 293 N HN 0.179 nan 8.380 nan 0.000 0.507 294 S N -0.109 115.654 115.700 0.105 0.000 2.597 294 S HA 0.075 4.546 4.470 0.002 0.000 0.224 294 S C 0.238 174.958 174.600 0.201 0.000 0.955 294 S CA -0.411 57.846 58.200 0.094 0.000 0.933 294 S CB -0.157 63.247 63.200 0.340 0.000 0.788 294 S HN 0.399 nan 8.310 nan 0.000 0.488 295 E N 1.872 122.120 120.200 0.081 0.000 2.502 295 E HA 0.350 4.701 4.350 0.002 0.000 0.261 295 E C -0.311 176.327 176.600 0.063 0.000 0.974 295 E CA -0.029 56.370 56.400 -0.000 0.000 0.936 295 E CB -0.212 29.437 29.700 -0.085 0.000 0.926 295 E HN 0.606 nan 8.360 nan 0.000 0.459 296 F N -1.468 118.522 119.950 0.065 0.000 2.620 296 F HA 0.708 5.236 4.527 0.002 0.000 0.320 296 F C 0.026 175.855 175.800 0.048 0.000 1.069 296 F CA -1.394 56.664 58.000 0.096 0.000 0.953 296 F CB 1.325 40.460 39.000 0.225 0.000 1.322 296 F HN 0.268 nan 8.300 nan 0.000 0.479 297 E N 0.488 120.855 120.200 0.278 0.000 2.204 297 E HA 0.367 4.718 4.350 0.002 0.000 0.276 297 E C -1.057 175.734 176.600 0.318 0.000 0.974 297 E CA -0.962 55.546 56.400 0.180 0.000 0.815 297 E CB 2.016 31.784 29.700 0.113 0.000 1.119 297 E HN 0.626 nan 8.360 nan 0.000 0.393 298 T N 3.506 118.200 114.554 0.234 0.000 2.753 298 T HA 0.381 4.733 4.350 0.002 0.000 0.297 298 T C -0.086 174.685 174.700 0.118 0.000 0.981 298 T CA -0.432 61.786 62.100 0.197 0.000 0.956 298 T CB 0.034 69.019 68.868 0.194 0.000 0.936 298 T HN 0.177 nan 8.240 nan 0.000 0.463 299 L N 2.811 124.088 121.223 0.090 0.000 2.334 299 L HA 0.519 4.860 4.340 0.002 0.000 0.273 299 L C -0.601 176.316 176.870 0.078 0.000 1.013 299 L CA -1.397 53.489 54.840 0.077 0.000 0.816 299 L CB 1.364 43.450 42.059 0.046 0.000 1.278 299 L HN 0.548 nan 8.230 nan 0.000 0.431 300 Y N 2.909 123.198 120.300 -0.018 0.000 2.436 300 Y HA 0.141 4.693 4.550 0.002 0.000 0.343 300 Y C 0.373 176.243 175.900 -0.050 0.000 1.008 300 Y CA -0.259 57.822 58.100 -0.031 0.000 1.241 300 Y CB 0.547 38.990 38.460 -0.030 0.000 1.153 300 Y HN 0.504 nan 8.280 nan 0.000 0.521 301 N N 5.692 124.084 118.700 -0.513 0.000 2.415 301 N HA 0.007 4.749 4.740 0.002 0.000 0.246 301 N C 0.353 175.535 175.510 -0.546 0.000 1.078 301 N CA 0.233 53.045 53.050 -0.396 0.000 0.942 301 N CB 0.586 38.906 38.487 -0.279 0.000 1.140 301 N HN 0.863 nan 8.380 nan 0.000 0.501 302 E N 1.793 121.804 120.200 -0.315 0.000 2.204 302 E HA -0.162 4.190 4.350 0.002 0.000 0.194 302 E C 0.449 176.968 176.600 -0.135 0.000 0.989 302 E CA 1.049 57.360 56.400 -0.149 0.000 0.824 302 E CB 0.030 29.680 29.700 -0.084 0.000 0.756 302 E HN 0.749 nan 8.360 nan 0.000 0.477 303 H N -0.255 118.770 119.070 -0.076 0.000 2.535 303 H HA 0.119 4.676 4.556 0.002 0.000 0.273 303 H C 1.433 176.714 175.328 -0.078 0.000 0.983 303 H CA 0.488 56.502 56.048 -0.057 0.000 1.238 303 H CB 0.395 30.127 29.762 -0.050 0.000 1.412 303 H HN -0.075 nan 8.280 nan 0.000 0.562 304 K N -0.217 120.156 120.400 -0.045 0.000 2.380 304 K HA 0.138 4.459 4.320 0.002 0.000 0.198 304 K C 0.266 176.798 176.600 -0.114 0.000 1.070 304 K CA 0.328 56.569 56.287 -0.076 0.000 1.040 304 K CB 1.140 33.578 32.500 -0.102 0.000 0.903 304 K HN -0.043 nan 8.250 nan 0.000 0.549 305 S N 0.577 116.167 115.700 -0.183 0.000 3.635 305 S HA -0.169 4.302 4.470 0.002 0.000 0.328 305 S C -0.074 174.439 174.600 -0.145 0.000 1.135 305 S CA 0.872 59.020 58.200 -0.087 0.000 0.942 305 S CB -2.597 60.635 63.200 0.052 0.000 0.930 305 S HN 0.603 nan 8.310 nan 0.000 0.512 306 C N -1.751 117.301 119.300 -0.412 0.000 3.173 306 C HA 0.804 5.266 4.460 0.002 0.000 0.310 306 C C -0.049 174.737 174.990 -0.341 0.000 1.306 306 C CA -0.745 58.133 59.018 -0.233 0.000 1.426 306 C CB 1.288 28.952 27.740 -0.126 0.000 1.800 306 C HN 0.331 nan 8.230 nan 0.000 0.470 307 E N 0.087 120.222 120.200 -0.108 0.000 2.374 307 E HA 0.555 4.907 4.350 0.002 0.000 0.260 307 E C -0.545 175.989 176.600 -0.110 0.000 1.101 307 E CA -0.257 56.106 56.400 -0.060 0.000 0.907 307 E CB 1.443 31.168 29.700 0.040 0.000 1.014 307 E HN 0.806 nan 8.360 nan 0.000 0.427 308 E N 0.075 120.219 120.200 -0.093 0.000 2.314 308 E HA 0.325 4.677 4.350 0.002 0.000 0.272 308 E C -1.097 175.450 176.600 -0.087 0.000 0.884 308 E CA -0.651 55.678 56.400 -0.118 0.000 0.753 308 E CB 1.991 31.625 29.700 -0.109 0.000 1.213 308 E HN 0.220 nan 8.360 nan 0.000 0.432 309 K N 1.237 121.527 120.400 -0.184 0.000 2.211 309 K HA 0.375 4.697 4.320 0.002 0.000 0.275 309 K C -0.672 175.986 176.600 0.098 0.000 1.024 309 K CA -0.409 55.774 56.287 -0.172 0.000 0.887 309 K CB 1.703 33.689 32.500 -0.857 0.000 1.084 309 K HN 0.173 nan 8.250 nan 0.000 0.463 310 S N 2.872 118.732 115.700 0.268 0.000 2.596 310 S HA 0.181 4.652 4.470 0.002 0.000 0.318 310 S C -0.533 174.269 174.600 0.338 0.000 1.097 310 S CA -0.780 57.593 58.200 0.289 0.000 1.080 310 S CB 1.124 64.427 63.200 0.171 0.000 0.991 310 S HN 0.393 nan 8.310 nan 0.000 0.471 311 V N 6.303 126.319 119.914 0.171 0.000 2.740 311 V HA 0.225 4.346 4.120 0.002 0.000 0.303 311 V C 1.124 177.146 176.094 -0.119 0.000 1.054 311 V CA 0.601 62.795 62.300 -0.177 0.000 1.106 311 V CB 0.836 32.013 31.823 -1.077 0.000 0.957 311 V HN 1.074 nan 8.190 nan 0.000 0.486 312 K N 3.770 124.111 120.400 -0.098 0.000 2.167 312 K HA 0.072 4.393 4.320 0.002 0.000 0.203 312 K C 0.650 177.180 176.600 -0.116 0.000 1.052 312 K CA 0.567 56.815 56.287 -0.065 0.000 0.956 312 K CB 0.096 32.569 32.500 -0.045 0.000 0.735 312 K HN 0.642 nan 8.250 nan 0.000 0.451 313 N N -0.059 118.536 118.700 -0.176 0.000 2.371 313 N HA 0.038 4.779 4.740 0.002 0.000 0.291 313 N C -0.477 174.939 175.510 -0.157 0.000 1.053 313 N CA -0.079 52.895 53.050 -0.126 0.000 0.870 313 N CB 2.008 40.463 38.487 -0.053 0.000 1.503 313 N HN -0.063 nan 8.380 nan 0.000 0.485 314 T N -1.161 113.351 114.554 -0.069 0.000 3.163 314 T HA 0.187 4.538 4.350 0.002 0.000 0.252 314 T C 0.349 175.084 174.700 0.057 0.000 1.056 314 T CA -0.293 61.813 62.100 0.009 0.000 0.947 314 T CB -0.287 68.560 68.868 -0.035 0.000 1.016 314 T HN 0.258 nan 8.240 nan 0.000 0.554 315 S N 2.650 118.408 115.700 0.096 0.000 2.546 315 S HA 0.419 4.891 4.470 0.002 0.000 0.290 315 S C 0.384 174.997 174.600 0.022 0.000 1.290 315 S CA -0.594 57.627 58.200 0.035 0.000 1.069 315 S CB -0.213 63.038 63.200 0.085 0.000 0.846 315 S HN 0.688 nan 8.310 nan 0.000 0.495 316 I N 0.252 120.769 120.570 -0.087 0.000 3.002 316 I HA 0.801 4.972 4.170 0.002 0.000 0.310 316 I C -0.621 175.439 176.117 -0.094 0.000 1.087 316 I CA -1.323 59.892 61.300 -0.141 0.000 1.017 316 I CB 1.754 39.581 38.000 -0.290 0.000 1.226 316 I HN 0.254 nan 8.210 nan 0.000 0.443 317 R N 2.239 122.680 120.500 -0.097 0.000 2.771 317 R HA 0.642 4.984 4.340 0.002 0.000 0.274 317 R C -1.478 174.784 176.300 -0.064 0.000 0.987 317 R CA -1.026 55.047 56.100 -0.046 0.000 0.908 317 R CB 2.496 32.793 30.300 -0.005 0.000 1.213 317 R HN 0.559 nan 8.270 nan 0.000 0.468 318 V N 1.802 121.712 119.914 -0.006 0.000 2.407 318 V HA 0.613 4.734 4.120 0.002 0.000 0.278 318 V C 0.387 176.472 176.094 -0.015 0.000 1.037 318 V CA -0.393 61.875 62.300 -0.054 0.000 0.900 318 V CB 1.223 33.038 31.823 -0.013 0.000 0.983 318 V HN 0.916 nan 8.190 nan 0.000 0.459 319 A N 3.337 126.045 122.820 -0.186 0.000 2.347 319 A HA 0.770 5.092 4.320 0.002 0.000 0.301 319 A C 0.013 177.339 177.584 -0.429 0.000 1.163 319 A CA -0.442 51.462 52.037 -0.221 0.000 0.860 319 A CB 0.683 19.539 19.000 -0.239 0.000 1.367 319 A HN 0.882 nan 8.150 nan 0.000 0.461 320 D N -1.864 118.322 120.400 -0.356 0.000 3.187 320 D HA -0.144 4.498 4.640 0.002 0.000 0.244 320 D C -0.606 175.381 176.300 -0.522 0.000 1.114 320 D CA 0.649 54.453 54.000 -0.326 0.000 0.920 320 D CB -1.488 39.163 40.800 -0.249 0.000 0.970 320 D HN 0.408 nan 8.370 nan 0.000 0.418 321 F N -0.248 119.568 119.950 -0.224 0.000 2.693 321 F HA 0.321 4.849 4.527 0.002 0.000 0.303 321 F C 2.329 177.972 175.800 -0.262 0.000 1.143 321 F CA 0.269 58.068 58.000 -0.335 0.000 1.389 321 F CB 0.313 39.198 39.000 -0.192 0.000 1.060 321 F HN 0.354 nan 8.300 nan 0.000 0.535 322 G N -0.453 108.277 108.800 -0.117 0.000 2.432 322 G HA2 -0.206 3.755 3.960 0.002 0.000 0.219 322 G HA3 -0.206 3.755 3.960 0.002 0.000 0.219 322 G C 1.662 176.503 174.900 -0.098 0.000 1.135 322 G CA 0.990 46.041 45.100 -0.081 0.000 0.767 322 G HN 0.347 nan 8.290 nan 0.000 0.550 323 S N 0.334 115.937 115.700 -0.162 0.000 2.556 323 S HA 0.515 4.986 4.470 0.002 0.000 0.216 323 S C 1.197 175.698 174.600 -0.166 0.000 0.970 323 S CA 0.034 58.146 58.200 -0.147 0.000 0.912 323 S CB 0.353 63.456 63.200 -0.162 0.000 0.790 323 S HN 0.623 nan 8.310 nan 0.000 0.504 324 A N 2.048 124.745 122.820 -0.205 0.000 2.511 324 A HA 0.437 4.759 4.320 0.002 0.000 0.242 324 A C 0.271 177.753 177.584 -0.170 0.000 1.069 324 A CA 0.369 52.290 52.037 -0.193 0.000 0.763 324 A CB 0.043 18.955 19.000 -0.147 0.000 1.001 324 A HN 0.210 nan 8.150 nan 0.000 0.498 325 T N 3.010 117.458 114.554 -0.177 0.000 2.841 325 T HA 0.502 4.853 4.350 0.002 0.000 0.285 325 T C -0.486 174.074 174.700 -0.233 0.000 0.991 325 T CA -0.109 61.896 62.100 -0.159 0.000 0.966 325 T CB 0.400 69.200 68.868 -0.113 0.000 0.962 325 T HN 0.364 nan 8.240 nan 0.000 0.438 326 F N 1.817 121.700 119.950 -0.111 0.000 2.450 326 F HA 0.174 4.702 4.527 0.002 0.000 0.339 326 F C 1.777 177.530 175.800 -0.079 0.000 1.146 326 F CA -0.332 57.601 58.000 -0.112 0.000 1.267 326 F CB 0.509 39.364 39.000 -0.241 0.000 1.178 326 F HN 0.551 nan 8.300 nan 0.000 0.585 327 D N 0.035 120.561 120.400 0.210 0.000 2.149 327 D HA -0.236 4.406 4.640 0.002 0.000 0.194 327 D C 2.048 178.437 176.300 0.148 0.000 1.001 327 D CA 1.899 56.005 54.000 0.178 0.000 0.849 327 D CB -0.435 40.452 40.800 0.144 0.000 0.939 327 D HN 0.651 nan 8.370 nan 0.000 0.449 328 H N -0.349 118.816 119.070 0.158 0.000 2.551 328 H HA 0.236 4.794 4.556 0.002 0.000 0.266 328 H C 0.209 175.603 175.328 0.111 0.000 0.977 328 H CA 0.126 56.225 56.048 0.086 0.000 1.163 328 H CB 0.066 29.854 29.762 0.043 0.000 1.381 328 H HN 0.122 nan 8.280 nan 0.000 0.581 329 E N 1.029 121.118 120.200 -0.185 0.000 2.314 329 E HA 0.068 4.420 4.350 0.002 0.000 0.262 329 E C -0.616 176.074 176.600 0.150 0.000 1.093 329 E CA -0.889 55.488 56.400 -0.040 0.000 0.908 329 E CB 1.086 30.738 29.700 -0.081 0.000 1.091 329 E HN 0.339 nan 8.360 nan 0.000 0.425 330 H N 0.894 120.009 119.070 0.074 0.000 2.964 330 H HA -0.008 4.550 4.556 0.002 0.000 0.328 330 H C -1.003 174.416 175.328 0.152 0.000 1.030 330 H CA 0.426 56.533 56.048 0.098 0.000 1.445 330 H CB 0.131 29.927 29.762 0.056 0.000 1.449 330 H HN 0.295 nan 8.280 nan 0.000 0.581 331 H N 2.894 121.565 119.070 -0.665 0.000 2.556 331 H HA 0.201 4.759 4.556 0.002 0.000 0.310 331 H C 0.145 175.143 175.328 -0.549 0.000 1.057 331 H CA -0.180 55.556 56.048 -0.520 0.000 1.264 331 H CB 0.628 29.886 29.762 -0.840 0.000 1.404 331 H HN 0.803 nan 8.280 nan 0.000 0.462 332 T N 0.238 114.755 114.554 -0.062 0.000 2.900 332 T HA -0.001 4.350 4.350 0.002 0.000 0.307 332 T C 1.409 176.262 174.700 0.255 0.000 1.065 332 T CA -0.319 61.822 62.100 0.069 0.000 1.105 332 T CB 0.908 69.854 68.868 0.130 0.000 0.979 332 T HN 0.555 nan 8.240 nan 0.000 0.544 333 T N 1.754 116.417 114.554 0.182 0.000 2.674 333 T HA 0.029 4.381 4.350 0.002 0.000 0.265 333 T C 0.892 175.714 174.700 0.204 0.000 1.039 333 T CA 0.840 63.057 62.100 0.195 0.000 1.150 333 T CB -0.190 68.753 68.868 0.125 0.000 0.864 333 T HN 0.535 nan 8.240 nan 0.000 0.427 334 I N 2.659 123.292 120.570 0.105 0.000 2.377 334 I HA 0.482 4.654 4.170 0.002 0.000 0.293 334 I C 0.127 176.190 176.117 -0.090 0.000 0.987 334 I CA -1.091 60.210 61.300 0.002 0.000 1.185 334 I CB 1.042 39.043 38.000 0.000 0.000 1.341 334 I HN 0.015 nan 8.210 nan 0.000 0.455 335 V N 2.454 122.208 119.914 -0.267 0.000 3.167 335 V HA 1.042 5.163 4.120 0.002 0.000 0.310 335 V C -0.090 175.831 176.094 -0.289 0.000 1.207 335 V CA -0.749 61.333 62.300 -0.364 0.000 1.059 335 V CB 1.273 32.626 31.823 -0.784 0.000 1.079 335 V HN 1.426 nan 8.190 nan 0.000 0.446 336 A N 0.012 122.694 122.820 -0.231 0.000 2.441 336 A HA 0.103 4.424 4.320 0.002 0.000 0.686 336 A C 0.050 177.608 177.584 -0.044 0.000 0.143 336 A CA 0.235 52.200 52.037 -0.121 0.000 0.029 336 A CB -2.358 16.581 19.000 -0.103 0.000 3.973 336 A HN 1.955 nan 8.150 nan 0.000 0.548 337 T N 2.303 116.874 114.554 0.027 0.000 2.884 337 T HA 0.349 4.700 4.350 0.002 0.000 0.298 337 T C 1.724 176.470 174.700 0.075 0.000 0.998 337 T CA 0.365 62.495 62.100 0.050 0.000 1.124 337 T CB 1.077 70.007 68.868 0.104 0.000 0.931 337 T HN 0.796 nan 8.240 nan 0.000 0.531 338 R N 1.996 122.485 120.500 -0.018 0.000 2.134 338 R HA -0.202 4.139 4.340 0.002 0.000 0.248 338 R C 1.787 178.102 176.300 0.025 0.000 1.143 338 R CA 2.103 58.200 56.100 -0.005 0.000 0.957 338 R CB -0.347 29.932 30.300 -0.035 0.000 0.867 338 R HN 0.801 nan 8.270 nan 0.000 0.441 339 H N -2.305 116.648 119.070 -0.196 0.000 2.489 339 H HA -0.153 4.405 4.556 0.002 0.000 0.293 339 H C 0.705 175.719 175.328 -0.523 0.000 1.066 339 H CA 1.162 56.928 56.048 -0.469 0.000 1.305 339 H CB 0.132 29.472 29.762 -0.703 0.000 1.386 339 H HN 0.379 nan 8.280 nan 0.000 0.551 340 Y N -0.268 120.177 120.300 0.242 0.000 2.531 340 Y HA 0.180 4.731 4.550 0.002 0.000 0.249 340 Y C 0.823 176.869 175.900 0.244 0.000 1.168 340 Y CA -0.463 57.785 58.100 0.246 0.000 1.226 340 Y CB 0.413 38.932 38.460 0.099 0.000 1.177 340 Y HN -0.074 nan 8.280 nan 0.000 0.527 341 R N 3.418 124.045 120.500 0.212 0.000 2.340 341 R HA 0.241 4.582 4.340 0.002 0.000 0.300 341 R C -2.808 173.260 176.300 -0.387 0.000 1.069 341 R CA -1.657 54.422 56.100 -0.034 0.000 0.984 341 R CB 0.580 30.857 30.300 -0.039 0.000 1.003 341 R HN -0.039 nan 8.270 nan 0.000 0.459 342 P HA 0.208 nan 4.420 nan 0.000 0.281 342 P C -2.402 174.324 177.300 -0.956 0.000 1.264 342 P CA -1.719 60.544 63.100 -1.395 0.000 0.824 342 P CB 1.336 32.507 31.700 -0.882 0.000 1.092 343 P HA -0.183 nan 4.420 nan 0.000 0.218 343 P C 1.343 178.468 177.300 -0.291 0.000 1.148 343 P CA 1.652 64.415 63.100 -0.563 0.000 0.822 343 P CB -0.120 31.375 31.700 -0.342 0.000 0.784 344 E N 0.392 120.452 120.200 -0.234 0.000 2.204 344 E HA -0.089 4.262 4.350 0.002 0.000 0.195 344 E C 1.897 178.478 176.600 -0.032 0.000 0.990 344 E CA 1.045 57.402 56.400 -0.072 0.000 0.821 344 E CB -1.409 28.288 29.700 -0.004 0.000 0.750 344 E HN 0.124 nan 8.360 nan 0.000 0.477 345 V N 1.684 121.536 119.914 -0.103 0.000 2.346 345 V HA -0.174 3.947 4.120 0.002 0.000 0.244 345 V C 2.601 178.654 176.094 -0.068 0.000 1.037 345 V CA 1.324 63.587 62.300 -0.061 0.000 1.029 345 V CB -0.425 31.290 31.823 -0.181 0.000 0.663 345 V HN 0.156 nan 8.190 nan 0.000 0.454 346 I N -0.075 120.402 120.570 -0.155 0.000 2.208 346 I HA -0.257 3.914 4.170 0.002 0.000 0.245 346 I C 1.957 178.067 176.117 -0.012 0.000 1.097 346 I CA 1.711 62.934 61.300 -0.129 0.000 1.363 346 I CB -0.239 37.589 38.000 -0.286 0.000 1.051 346 I HN 0.243 nan 8.210 nan 0.000 0.413 347 L N 0.351 121.571 121.223 -0.005 0.000 2.612 347 L HA 0.057 4.399 4.340 0.002 0.000 0.230 347 L C 0.210 177.132 176.870 0.086 0.000 1.140 347 L CA 0.176 55.070 54.840 0.090 0.000 0.896 347 L CB -0.575 41.536 42.059 0.087 0.000 1.065 347 L HN 0.277 nan 8.230 nan 0.000 0.447 348 E N 0.215 120.457 120.200 0.071 0.000 2.297 348 E HA -0.244 4.107 4.350 0.002 0.000 0.228 348 E C 0.648 177.284 176.600 0.061 0.000 1.213 348 E CA 0.088 56.536 56.400 0.080 0.000 0.712 348 E CB -1.554 28.195 29.700 0.081 0.000 1.202 348 E HN 0.551 nan 8.360 nan 0.000 0.376 349 L N -0.348 120.908 121.223 0.055 0.000 2.607 349 L HA 0.223 4.564 4.340 0.002 0.000 0.228 349 L C 1.170 178.054 176.870 0.022 0.000 1.123 349 L CA 0.479 55.336 54.840 0.029 0.000 0.890 349 L CB 0.123 42.194 42.059 0.020 0.000 1.103 349 L HN 0.487 nan 8.230 nan 0.000 0.468 350 G N 0.168 108.998 108.800 0.050 0.000 2.699 350 G HA2 -0.160 3.801 3.960 0.002 0.000 0.686 350 G HA3 -0.160 3.801 3.960 0.002 0.000 0.686 350 G C -1.238 173.711 174.900 0.081 0.000 1.301 350 G CA -0.282 44.800 45.100 -0.029 0.000 0.816 350 G HN 0.245 nan 8.290 nan 0.000 0.595 351 W N -0.555 120.747 121.300 0.004 0.000 3.074 351 W HA 0.874 5.536 4.660 0.002 0.000 0.332 351 W C -0.099 176.461 176.519 0.068 0.000 1.253 351 W CA -0.793 56.561 57.345 0.015 0.000 1.180 351 W CB 0.871 30.331 29.460 0.000 0.000 1.445 351 W HN 1.997 nan 8.180 nan 0.000 0.573 352 A N 0.320 123.359 122.820 0.365 0.000 3.742 352 A HA 0.379 4.700 4.320 0.002 0.000 0.282 352 A C 0.752 178.483 177.584 0.244 0.000 1.117 352 A CA -0.186 51.991 52.037 0.233 0.000 0.624 352 A CB 0.330 19.345 19.000 0.025 0.000 1.548 352 A HN 0.545 nan 8.150 nan 0.000 0.723 353 Q N 0.059 119.859 119.800 0.000 0.000 2.133 353 Q HA -0.118 4.224 4.340 0.002 0.000 0.208 353 Q C -1.141 174.785 176.000 -0.123 0.000 0.991 353 Q CA 3.168 58.793 55.803 -0.296 0.000 0.867 353 Q CB -1.343 27.036 28.738 -0.599 0.000 0.911 353 Q HN 0.570 nan 8.270 nan 0.000 0.417 354 P HA -0.173 nan 4.420 nan 0.000 0.221 354 P C 1.006 178.390 177.300 0.141 0.000 1.145 354 P CA 0.892 64.049 63.100 0.094 0.000 0.795 354 P CB -0.202 31.558 31.700 0.101 0.000 0.775 355 C N 0.143 119.522 119.300 0.132 0.000 2.375 355 C HA -0.231 4.230 4.460 0.002 0.000 0.274 355 C C 2.304 177.371 174.990 0.128 0.000 1.190 355 C CA 1.846 60.918 59.018 0.090 0.000 1.775 355 C CB -1.755 25.987 27.740 0.003 0.000 2.067 355 C HN 0.218 nan 8.230 nan 0.000 0.463 356 D N -0.207 120.274 120.400 0.135 0.000 2.178 356 D HA -0.071 4.570 4.640 0.002 0.000 0.202 356 D C 2.267 178.661 176.300 0.157 0.000 0.974 356 D CA 1.304 55.396 54.000 0.154 0.000 0.841 356 D CB -0.268 40.708 40.800 0.293 0.000 0.953 356 D HN 0.446 nan 8.370 nan 0.000 0.478 357 V N 0.659 120.688 119.914 0.192 0.000 2.358 357 V HA -0.179 3.942 4.120 0.002 0.000 0.246 357 V C 2.198 178.370 176.094 0.130 0.000 1.047 357 V CA 1.137 63.526 62.300 0.149 0.000 1.035 357 V CB -0.490 31.423 31.823 0.151 0.000 0.658 357 V HN 0.387 nan 8.190 nan 0.000 0.452 358 W N 1.260 122.566 121.300 0.009 0.000 2.335 358 W HA -0.208 4.453 4.660 0.002 0.000 0.311 358 W C 2.497 179.027 176.519 0.018 0.000 1.213 358 W CA 2.158 59.498 57.345 -0.008 0.000 1.274 358 W CB -0.441 29.003 29.460 -0.028 0.000 1.148 358 W HN 0.332 nan 8.180 nan 0.000 0.498 359 S N 1.185 117.058 115.700 0.288 0.000 2.368 359 S HA -0.202 4.269 4.470 0.002 0.000 0.225 359 S C 1.831 176.462 174.600 0.052 0.000 1.030 359 S CA 1.740 60.077 58.200 0.228 0.000 0.999 359 S CB -0.573 62.708 63.200 0.136 0.000 0.844 359 S HN 0.255 nan 8.310 nan 0.000 0.459 360 I N 1.574 122.132 120.570 -0.020 0.000 2.264 360 I HA -0.163 4.008 4.170 0.002 0.000 0.248 360 I C 2.665 178.700 176.117 -0.137 0.000 1.111 360 I CA 1.167 62.414 61.300 -0.088 0.000 1.382 360 I CB -0.797 37.172 38.000 -0.052 0.000 1.060 360 I HN 0.372 nan 8.210 nan 0.000 0.418 361 G N -0.056 108.636 108.800 -0.180 0.000 2.418 361 G HA2 -0.241 3.721 3.960 0.002 0.000 0.217 361 G HA3 -0.241 3.721 3.960 0.002 0.000 0.217 361 G C 1.686 176.414 174.900 -0.286 0.000 1.158 361 G CA 1.004 45.932 45.100 -0.287 0.000 0.771 361 G HN 0.421 nan 8.290 nan 0.000 0.545 362 C N 0.276 119.430 119.300 -0.243 0.000 2.440 362 C HA 0.088 4.549 4.460 0.002 0.000 0.278 362 C C 2.820 177.802 174.990 -0.014 0.000 1.295 362 C CA 0.317 59.255 59.018 -0.134 0.000 1.738 362 C CB -0.976 26.791 27.740 0.045 0.000 1.987 362 C HN 0.470 nan 8.230 nan 0.000 0.492 363 I N 0.744 121.286 120.570 -0.046 0.000 2.226 363 I HA -0.219 3.953 4.170 0.002 0.000 0.245 363 I C 2.400 178.218 176.117 -0.497 0.000 1.100 363 I CA 1.549 62.675 61.300 -0.289 0.000 1.374 363 I CB -0.368 37.371 38.000 -0.434 0.000 1.057 363 I HN 0.332 nan 8.210 nan 0.000 0.413 364 L N -0.614 120.416 121.223 -0.320 0.000 2.093 364 L HA -0.216 4.126 4.340 0.002 0.000 0.208 364 L C 2.563 179.348 176.870 -0.142 0.000 1.085 364 L CA 1.288 55.995 54.840 -0.220 0.000 0.755 364 L CB -0.625 41.322 42.059 -0.187 0.000 0.904 364 L HN 0.211 nan 8.230 nan 0.000 0.435 365 F N 1.197 120.962 119.950 -0.308 0.000 2.095 365 F HA -0.283 4.246 4.527 0.002 0.000 0.298 365 F C 2.598 178.294 175.800 -0.174 0.000 1.104 365 F CA 2.059 59.880 58.000 -0.298 0.000 1.232 365 F CB -0.061 38.692 39.000 -0.412 0.000 0.987 365 F HN 0.055 nan 8.300 nan 0.000 0.475 366 E N -0.914 119.325 120.200 0.065 0.000 2.077 366 E HA -0.250 4.101 4.350 0.002 0.000 0.193 366 E C 2.244 178.962 176.600 0.198 0.000 0.989 366 E CA 1.486 57.943 56.400 0.095 0.000 0.800 366 E CB -0.317 29.501 29.700 0.196 0.000 0.746 366 E HN 0.482 nan 8.360 nan 0.000 0.452 367 Y N -0.903 119.485 120.300 0.146 0.000 2.224 367 Y HA -0.228 4.323 4.550 0.002 0.000 0.289 367 Y C 2.117 178.156 175.900 0.232 0.000 1.146 367 Y CA 1.063 59.338 58.100 0.291 0.000 1.182 367 Y CB -1.096 37.458 38.460 0.157 0.000 0.983 367 Y HN 0.276 nan 8.280 nan 0.000 0.524 368 Y N 0.307 120.648 120.300 0.069 0.000 2.337 368 Y HA -0.059 4.492 4.550 0.002 0.000 0.293 368 Y C 2.046 177.816 175.900 -0.217 0.000 1.123 368 Y CA 1.259 59.316 58.100 -0.071 0.000 1.201 368 Y CB 0.169 38.508 38.460 -0.202 0.000 1.011 368 Y HN -0.191 nan 8.280 nan 0.000 0.545 369 R N -0.975 119.251 120.500 -0.457 0.000 2.250 369 R HA 0.303 4.644 4.340 0.002 0.000 0.194 369 R C 1.563 177.573 176.300 -0.484 0.000 0.927 369 R CA 0.785 56.445 56.100 -0.733 0.000 1.052 369 R CB -0.205 29.183 30.300 -1.520 0.000 1.055 369 R HN 0.403 nan 8.270 nan 0.000 0.537 370 G N 1.407 110.065 108.800 -0.236 0.000 2.157 370 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 370 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 370 G C -0.020 175.022 174.900 0.238 0.000 0.979 370 G CA 0.573 45.726 45.100 0.088 0.000 0.650 370 G HN 0.334 nan 8.290 nan 0.000 0.529 371 F N -0.071 119.971 119.950 0.153 0.000 2.603 371 F HA 0.812 5.341 4.527 0.002 0.000 0.317 371 F C 0.321 176.222 175.800 0.169 0.000 1.066 371 F CA -1.153 56.922 58.000 0.125 0.000 0.941 371 F CB 0.558 39.590 39.000 0.053 0.000 1.291 371 F HN 0.356 nan 8.300 nan 0.000 0.472 372 T N 0.636 115.394 114.554 0.340 0.000 2.916 372 T HA 0.170 4.521 4.350 0.002 0.000 0.303 372 T C 0.833 175.534 174.700 0.003 0.000 1.025 372 T CA -0.491 61.683 62.100 0.123 0.000 1.142 372 T CB 1.132 69.957 68.868 -0.071 0.000 0.947 372 T HN 0.857 nan 8.240 nan 0.000 0.544 373 L N 1.898 122.948 121.223 -0.288 0.000 2.017 373 L HA 0.262 4.603 4.340 0.002 0.000 0.208 373 L C 0.354 176.651 176.870 -0.956 0.000 1.073 373 L CA 1.546 55.808 54.840 -0.963 0.000 0.745 373 L CB -0.534 40.687 42.059 -1.397 0.000 0.894 373 L HN 0.766 nan 8.230 nan 0.000 0.432 374 F N 0.247 119.961 119.950 -0.394 0.000 2.363 374 F HA 0.410 4.938 4.527 0.002 0.000 0.366 374 F C 0.192 175.609 175.800 -0.638 0.000 1.083 374 F CA -0.820 56.938 58.000 -0.404 0.000 1.176 374 F CB 0.352 39.137 39.000 -0.357 0.000 1.432 374 F HN -0.034 nan 8.300 nan 0.000 0.482 375 Q N 2.592 122.184 119.800 -0.346 0.000 2.678 375 Q HA 0.303 4.644 4.340 0.002 0.000 0.222 375 Q C -0.351 175.448 176.000 -0.335 0.000 1.281 375 Q CA 0.175 55.675 55.803 -0.505 0.000 0.994 375 Q CB 0.438 29.049 28.738 -0.211 0.000 1.452 375 Q HN 0.550 nan 8.270 nan 0.000 0.570 376 T N 1.146 115.473 114.554 -0.377 0.000 2.900 376 T HA 0.353 4.704 4.350 0.002 0.000 0.303 376 T C -0.510 174.110 174.700 -0.133 0.000 1.142 376 T CA -0.482 61.501 62.100 -0.194 0.000 1.007 376 T CB 0.964 69.712 68.868 -0.199 0.000 1.156 376 T HN 0.577 nan 8.240 nan 0.000 0.490 377 H N 1.453 120.514 119.070 -0.014 0.000 2.893 377 H HA 0.341 4.899 4.556 0.002 0.000 0.270 377 H C 0.100 175.424 175.328 -0.006 0.000 1.095 377 H CA 0.196 56.243 56.048 -0.003 0.000 1.186 377 H CB 0.799 30.555 29.762 -0.009 0.000 1.562 377 H HN 0.767 nan 8.280 nan 0.000 0.536 378 E N -0.975 119.282 120.200 0.095 0.000 2.390 378 E HA 0.252 4.604 4.350 0.002 0.000 0.277 378 E C -0.124 176.501 176.600 0.041 0.000 0.939 378 E CA -0.767 55.677 56.400 0.074 0.000 0.769 378 E CB 1.139 30.884 29.700 0.075 0.000 1.251 378 E HN -0.305 nan 8.360 nan 0.000 0.450 379 N N 1.190 119.904 118.700 0.023 0.000 2.120 379 N HA -0.146 4.595 4.740 0.002 0.000 0.188 379 N C 1.476 176.826 175.510 -0.267 0.000 1.024 379 N CA 1.419 54.401 53.050 -0.112 0.000 0.852 379 N CB -0.287 38.127 38.487 -0.121 0.000 1.003 379 N HN 0.584 nan 8.380 nan 0.000 0.424 380 R N 1.191 121.602 120.500 -0.148 0.000 2.066 380 R HA -0.050 4.291 4.340 0.002 0.000 0.232 380 R C 1.997 178.215 176.300 -0.137 0.000 1.131 380 R CA 1.225 57.228 56.100 -0.163 0.000 0.955 380 R CB -0.115 30.247 30.300 0.105 0.000 0.851 380 R HN 0.274 nan 8.270 nan 0.000 0.432 381 E N -0.467 119.705 120.200 -0.048 0.000 2.085 381 E HA -0.291 4.061 4.350 0.002 0.000 0.194 381 E C 1.817 178.390 176.600 -0.046 0.000 0.994 381 E CA 1.613 57.985 56.400 -0.047 0.000 0.801 381 E CB -0.195 29.516 29.700 0.017 0.000 0.743 381 E HN 0.564 nan 8.360 nan 0.000 0.453 382 H N -0.062 118.910 119.070 -0.162 0.000 2.319 382 H HA -0.127 4.430 4.556 0.002 0.000 0.299 382 H C 2.305 177.475 175.328 -0.264 0.000 1.092 382 H CA 1.438 57.360 56.048 -0.211 0.000 1.302 382 H CB 0.066 29.677 29.762 -0.252 0.000 1.373 382 H HN 0.169 nan 8.280 nan 0.000 0.497 383 L N -0.147 120.954 121.223 -0.203 0.000 2.083 383 L HA -0.166 4.175 4.340 0.002 0.000 0.209 383 L C 2.572 179.344 176.870 -0.163 0.000 1.083 383 L CA 0.614 55.313 54.840 -0.235 0.000 0.752 383 L CB -0.169 41.687 42.059 -0.339 0.000 0.899 383 L HN 0.198 nan 8.230 nan 0.000 0.433 384 V N -0.424 119.330 119.914 -0.266 0.000 2.358 384 V HA -0.282 3.840 4.120 0.002 0.000 0.246 384 V C 2.468 178.434 176.094 -0.213 0.000 1.047 384 V CA 1.727 63.772 62.300 -0.425 0.000 1.035 384 V CB -0.395 30.888 31.823 -0.900 0.000 0.658 384 V HN 0.384 nan 8.190 nan 0.000 0.452 385 M N -1.166 118.397 119.600 -0.062 0.000 2.080 385 M HA -0.246 4.235 4.480 0.002 0.000 0.260 385 M C 2.343 178.811 176.300 0.280 0.000 1.068 385 M CA 2.102 57.480 55.300 0.130 0.000 1.109 385 M CB -0.516 32.275 32.600 0.318 0.000 1.342 385 M HN 0.269 nan 8.290 nan 0.000 0.405 386 M N -0.167 119.589 119.600 0.260 0.000 2.082 386 M HA -0.246 4.235 4.480 0.002 0.000 0.258 386 M C 2.052 178.602 176.300 0.417 0.000 1.069 386 M CA 1.773 57.275 55.300 0.337 0.000 1.102 386 M CB -0.652 32.069 32.600 0.202 0.000 1.336 386 M HN 0.259 nan 8.290 nan 0.000 0.404 387 E N 0.301 120.687 120.200 0.309 0.000 2.058 387 E HA -0.210 4.141 4.350 0.002 0.000 0.194 387 E C 1.988 178.696 176.600 0.181 0.000 0.997 387 E CA 1.272 57.815 56.400 0.238 0.000 0.801 387 E CB -0.206 29.543 29.700 0.082 0.000 0.746 387 E HN 0.530 nan 8.360 nan 0.000 0.450 388 K N 0.211 120.678 120.400 0.113 0.000 2.147 388 K HA -0.078 4.243 4.320 0.002 0.000 0.205 388 K C 2.122 178.800 176.600 0.131 0.000 1.049 388 K CA 0.879 57.225 56.287 0.099 0.000 0.936 388 K CB 0.026 32.556 32.500 0.049 0.000 0.722 388 K HN 0.176 nan 8.250 nan 0.000 0.446 389 I N 0.017 120.683 120.570 0.160 0.000 2.867 389 I HA -0.113 4.059 4.170 0.002 0.000 0.265 389 I C 1.679 177.878 176.117 0.138 0.000 1.162 389 I CA 0.768 62.150 61.300 0.138 0.000 1.471 389 I CB 0.287 38.312 38.000 0.040 0.000 1.123 389 I HN 0.032 nan 8.210 nan 0.000 0.440 390 L N -0.502 120.835 121.223 0.190 0.000 2.781 390 L HA 0.464 4.805 4.340 0.002 0.000 0.245 390 L C 0.812 177.874 176.870 0.319 0.000 1.118 390 L CA 0.036 54.991 54.840 0.192 0.000 0.918 390 L CB 0.576 42.670 42.059 0.059 0.000 1.246 390 L HN 0.321 nan 8.230 nan 0.000 0.526 391 G N 0.942 109.935 108.800 0.322 0.000 2.566 391 G HA2 -0.115 3.846 3.960 0.002 0.000 0.599 391 G HA3 -0.115 3.846 3.960 0.002 0.000 0.599 391 G C -2.987 172.040 174.900 0.210 0.000 1.292 391 G CA -0.980 44.269 45.100 0.249 0.000 0.922 391 G HN -0.124 nan 8.290 nan 0.000 0.514 392 P HA 0.408 nan 4.420 nan 0.000 0.271 392 P C 0.359 177.387 177.300 -0.453 0.000 1.218 392 P CA -0.135 62.902 63.100 -0.106 0.000 0.780 392 P CB 0.544 32.216 31.700 -0.046 0.000 0.901 393 I N 4.159 124.336 120.570 -0.655 0.000 2.668 393 I HA 0.013 4.184 4.170 0.002 0.000 0.285 393 I C -1.653 174.183 176.117 -0.469 0.000 1.168 393 I CA -1.466 59.284 61.300 -0.915 0.000 1.424 393 I CB -0.518 37.183 38.000 -0.498 0.000 1.377 393 I HN 0.194 nan 8.210 nan 0.000 0.560 394 P HA -0.032 nan 4.420 nan 0.000 0.264 394 P C 0.687 177.852 177.300 -0.224 0.000 1.183 394 P CA 0.046 63.033 63.100 -0.188 0.000 0.763 394 P CB 0.628 32.286 31.700 -0.069 0.000 0.807 395 S N 2.252 117.808 115.700 -0.240 0.000 2.383 395 S HA -0.301 4.171 4.470 0.002 0.000 0.229 395 S C 1.805 176.070 174.600 -0.558 0.000 1.030 395 S CA 1.581 59.527 58.200 -0.423 0.000 1.002 395 S CB -1.352 61.605 63.200 -0.406 0.000 0.829 395 S HN 0.622 nan 8.310 nan 0.000 0.467 396 H N 1.755 120.597 119.070 -0.381 0.000 2.319 396 H HA -0.052 4.506 4.556 0.002 0.000 0.297 396 H C 2.039 177.248 175.328 -0.198 0.000 1.097 396 H CA 2.346 58.242 56.048 -0.254 0.000 1.285 396 H CB -0.436 29.250 29.762 -0.127 0.000 1.368 396 H HN 0.404 nan 8.280 nan 0.000 0.495 397 M N -0.519 118.970 119.600 -0.185 0.000 2.117 397 M HA -0.109 4.372 4.480 0.002 0.000 0.262 397 M C 2.346 178.488 176.300 -0.262 0.000 1.065 397 M CA 1.547 56.731 55.300 -0.193 0.000 1.114 397 M CB -0.104 32.446 32.600 -0.082 0.000 1.361 397 M HN 0.328 nan 8.290 nan 0.000 0.408 398 I N -0.778 119.561 120.570 -0.385 0.000 2.226 398 I HA -0.326 3.845 4.170 0.002 0.000 0.245 398 I C 2.066 178.003 176.117 -0.301 0.000 1.100 398 I CA 1.611 62.562 61.300 -0.582 0.000 1.374 398 I CB -0.747 36.787 38.000 -0.777 0.000 1.057 398 I HN 0.393 nan 8.210 nan 0.000 0.413 399 H N -0.031 118.857 119.070 -0.304 0.000 2.491 399 H HA 0.017 4.574 4.556 0.002 0.000 0.290 399 H C 2.096 177.297 175.328 -0.211 0.000 1.050 399 H CA 0.219 56.132 56.048 -0.227 0.000 1.309 399 H CB 0.224 29.879 29.762 -0.178 0.000 1.392 399 H HN 0.194 nan 8.280 nan 0.000 0.554 400 R N 0.403 120.812 120.500 -0.152 0.000 2.173 400 R HA 0.020 4.361 4.340 0.002 0.000 0.208 400 R C 0.992 177.245 176.300 -0.078 0.000 1.035 400 R CA 0.206 56.212 56.100 -0.157 0.000 1.004 400 R CB 0.023 30.156 30.300 -0.279 0.000 0.917 400 R HN 0.067 nan 8.270 nan 0.000 0.462 401 T N 0.776 115.296 114.554 -0.057 0.000 2.919 401 T HA 0.070 4.422 4.350 0.002 0.000 0.302 401 T C 1.220 175.944 174.700 0.040 0.000 1.031 401 T CA -0.219 61.893 62.100 0.019 0.000 1.127 401 T CB 0.905 69.833 68.868 0.100 0.000 0.952 401 T HN 0.032 nan 8.240 nan 0.000 0.540 402 R N 2.500 123.030 120.500 0.049 0.000 2.299 402 R HA 0.070 4.412 4.340 0.002 0.000 0.197 402 R C 0.395 176.733 176.300 0.064 0.000 0.971 402 R CA 0.270 56.397 56.100 0.044 0.000 1.030 402 R CB 0.166 30.483 30.300 0.028 0.000 0.932 402 R HN 0.460 nan 8.270 nan 0.000 0.477 403 K N 2.053 122.525 120.400 0.119 0.000 2.737 403 K HA 0.062 4.383 4.320 0.002 0.000 0.251 403 K C 0.816 177.515 176.600 0.165 0.000 1.280 403 K CA 0.040 56.393 56.287 0.109 0.000 1.219 403 K CB 0.501 33.151 32.500 0.250 0.000 1.587 403 K HN -0.018 nan 8.250 nan 0.000 0.279 404 Q N 0.413 120.284 119.800 0.118 0.000 2.472 404 Q HA -0.099 4.242 4.340 0.002 0.000 0.208 404 Q C 1.484 177.540 176.000 0.093 0.000 0.958 404 Q CA 0.697 56.626 55.803 0.210 0.000 0.932 404 Q CB 0.108 28.925 28.738 0.131 0.000 1.007 404 Q HN 0.560 nan 8.270 nan 0.000 0.508 405 K N -1.043 119.267 120.400 -0.150 0.000 2.360 405 K HA -0.125 4.196 4.320 0.002 0.000 0.201 405 K C 0.828 177.250 176.600 -0.296 0.000 1.046 405 K CA 1.094 57.231 56.287 -0.250 0.000 0.945 405 K CB -0.224 32.054 32.500 -0.371 0.000 0.750 405 K HN 0.071 nan 8.250 nan 0.000 0.464 406 Y N 0.172 120.363 120.300 -0.182 0.000 2.546 406 Y HA 0.240 4.791 4.550 0.002 0.000 0.287 406 Y C 0.020 175.506 175.900 -0.691 0.000 1.158 406 Y CA -0.457 57.336 58.100 -0.513 0.000 1.307 406 Y CB -0.009 37.952 38.460 -0.832 0.000 1.036 406 Y HN -0.099 nan 8.280 nan 0.000 0.532 407 F N -1.558 118.513 119.950 0.201 0.000 2.577 407 F HA 0.498 5.026 4.527 0.002 0.000 0.318 407 F C -1.028 174.914 175.800 0.237 0.000 1.065 407 F CA -1.965 56.153 58.000 0.196 0.000 0.929 407 F CB 1.640 40.725 39.000 0.142 0.000 1.237 407 F HN -0.297 nan 8.300 nan 0.000 0.468 408 Y N 1.127 121.589 120.300 0.270 0.000 2.323 408 Y HA 0.413 4.965 4.550 0.002 0.000 0.322 408 Y C -0.061 175.925 175.900 0.143 0.000 1.133 408 Y CA -0.725 57.468 58.100 0.155 0.000 1.093 408 Y CB 1.178 39.700 38.460 0.102 0.000 1.203 408 Y HN 0.760 nan 8.280 nan 0.000 0.427 409 K N 2.905 123.159 120.400 -0.243 0.000 3.162 409 K HA 0.041 4.363 4.320 0.002 0.000 0.268 409 K C 1.271 177.858 176.600 -0.022 0.000 1.062 409 K CA 1.610 57.772 56.287 -0.209 0.000 0.769 409 K CB -2.582 29.726 32.500 -0.321 0.000 1.274 409 K HN 2.592 nan 8.250 nan 0.000 0.478 410 G N -2.982 105.842 108.800 0.039 0.000 2.168 410 G HA2 0.159 4.120 3.960 0.002 0.000 0.263 410 G HA3 0.159 4.120 3.960 0.002 0.000 0.263 410 G C 1.072 176.034 174.900 0.103 0.000 0.977 410 G CA 1.103 46.233 45.100 0.051 0.000 0.659 410 G HN 2.396 nan 8.290 nan 0.000 0.533 411 G N -1.096 107.845 108.800 0.235 0.000 2.612 411 G HA2 0.657 4.618 3.960 0.002 0.000 0.298 411 G HA3 0.657 4.618 3.960 0.002 0.000 0.298 411 G C -0.212 174.970 174.900 0.469 0.000 1.336 411 G CA -1.002 44.282 45.100 0.307 0.000 0.953 411 G HN 0.570 nan 8.290 nan 0.000 0.482 412 L N 0.871 122.345 121.223 0.418 0.000 2.490 412 L HA 0.235 4.577 4.340 0.002 0.000 0.274 412 L C 0.272 177.364 176.870 0.370 0.000 1.201 412 L CA -0.169 54.833 54.840 0.271 0.000 0.869 412 L CB 1.243 43.391 42.059 0.148 0.000 1.123 412 L HN 0.229 nan 8.230 nan 0.000 0.484 413 V N 5.674 125.752 119.914 0.273 0.000 2.435 413 V HA 0.649 4.771 4.120 0.002 0.000 0.290 413 V C -0.965 175.349 176.094 0.366 0.000 1.030 413 V CA -0.204 62.265 62.300 0.281 0.000 0.881 413 V CB 1.424 33.348 31.823 0.168 0.000 0.983 413 V HN 0.792 nan 8.190 nan 0.000 0.445 414 W N 4.300 125.610 121.300 0.016 0.000 3.153 414 W HA 0.420 5.081 4.660 0.002 0.000 0.316 414 W C -1.862 174.665 176.519 0.014 0.000 1.255 414 W CA -1.209 56.145 57.345 0.015 0.000 1.192 414 W CB 1.235 30.709 29.460 0.024 0.000 1.400 414 W HN 0.524 nan 8.180 nan 0.000 0.568 415 D N 1.678 122.149 120.400 0.118 0.000 2.396 415 D HA 0.190 4.831 4.640 0.002 0.000 0.225 415 D C 0.705 176.967 176.300 -0.064 0.000 1.121 415 D CA 0.096 54.068 54.000 -0.046 0.000 0.853 415 D CB 0.989 41.807 40.800 0.030 0.000 1.043 415 D HN 0.441 nan 8.370 nan 0.000 0.500 416 E N 2.293 122.274 120.200 -0.364 0.000 2.338 416 E HA -0.152 4.200 4.350 0.002 0.000 0.197 416 E C 0.862 177.436 176.600 -0.043 0.000 1.007 416 E CA 0.384 56.585 56.400 -0.331 0.000 0.849 416 E CB 0.236 29.616 29.700 -0.534 0.000 0.774 416 E HN 0.309 nan 8.360 nan 0.000 0.506 417 N N 0.520 119.194 118.700 -0.042 0.000 2.336 417 N HA -0.047 4.695 4.740 0.002 0.000 0.189 417 N C -0.010 175.522 175.510 0.037 0.000 1.113 417 N CA -0.005 53.044 53.050 -0.002 0.000 0.858 417 N CB 0.396 38.869 38.487 -0.024 0.000 0.970 417 N HN 0.027 nan 8.380 nan 0.000 0.471 418 S N -1.863 113.877 115.700 0.067 0.000 2.624 418 S HA 0.201 4.672 4.470 0.002 0.000 0.263 418 S C 1.385 176.047 174.600 0.102 0.000 1.287 418 S CA -0.505 57.743 58.200 0.080 0.000 0.990 418 S CB 1.251 64.509 63.200 0.098 0.000 0.950 418 S HN 0.053 nan 8.310 nan 0.000 0.561 419 S N 0.923 116.674 115.700 0.084 0.000 2.359 419 S HA -0.134 4.337 4.470 0.002 0.000 0.224 419 S C 1.378 176.059 174.600 0.135 0.000 1.035 419 S CA 1.745 59.999 58.200 0.089 0.000 1.018 419 S CB -0.786 62.444 63.200 0.051 0.000 0.876 419 S HN 0.803 nan 8.310 nan 0.000 0.448 420 D N 0.725 121.204 120.400 0.132 0.000 2.117 420 D HA -0.015 4.626 4.640 0.002 0.000 0.197 420 D C 2.136 178.590 176.300 0.256 0.000 0.987 420 D CA 1.189 55.293 54.000 0.172 0.000 0.829 420 D CB -0.941 39.937 40.800 0.131 0.000 0.961 420 D HN 0.442 nan 8.370 nan 0.000 0.460 421 G N 0.911 109.884 108.800 0.289 0.000 2.446 421 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 421 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 421 G C 1.746 176.859 174.900 0.356 0.000 1.168 421 G CA 0.465 45.837 45.100 0.452 0.000 0.771 421 G HN 0.122 nan 8.290 nan 0.000 0.551 422 R N -0.689 119.952 120.500 0.234 0.000 2.090 422 R HA -0.007 4.334 4.340 0.002 0.000 0.228 422 R C 2.200 178.600 176.300 0.167 0.000 1.110 422 R CA 0.933 57.137 56.100 0.172 0.000 0.973 422 R CB -1.144 29.231 30.300 0.125 0.000 0.869 422 R HN 0.560 nan 8.270 nan 0.000 0.440 423 Y N 1.341 121.685 120.300 0.074 0.000 2.145 423 Y HA -0.214 4.337 4.550 0.002 0.000 0.286 423 Y C 2.188 178.112 175.900 0.039 0.000 1.145 423 Y CA 1.381 59.505 58.100 0.041 0.000 1.148 423 Y CB -0.268 38.206 38.460 0.024 0.000 0.981 423 Y HN -0.248 nan 8.280 nan 0.000 0.507 424 V N 0.675 120.612 119.914 0.038 0.000 2.358 424 V HA -0.285 3.836 4.120 0.002 0.000 0.246 424 V C 2.220 178.280 176.094 -0.057 0.000 1.047 424 V CA 2.283 64.540 62.300 -0.071 0.000 1.035 424 V CB -0.548 31.262 31.823 -0.022 0.000 0.658 424 V HN 0.337 nan 8.190 nan 0.000 0.452 425 K N -0.118 120.323 120.400 0.069 0.000 2.057 425 K HA -0.240 4.082 4.320 0.002 0.000 0.207 425 K C 2.203 178.806 176.600 0.005 0.000 1.049 425 K CA 1.732 58.077 56.287 0.097 0.000 0.931 425 K CB -0.153 32.453 32.500 0.176 0.000 0.714 425 K HN 0.351 nan 8.250 nan 0.000 0.440 426 E N 0.984 121.155 120.200 -0.048 0.000 2.072 426 E HA -0.096 4.255 4.350 0.002 0.000 0.190 426 E C 1.290 177.800 176.600 -0.151 0.000 0.982 426 E CA 1.370 57.718 56.400 -0.087 0.000 0.803 426 E CB 0.115 29.766 29.700 -0.081 0.000 0.755 426 E HN 0.229 nan 8.360 nan 0.000 0.453 427 N N -1.339 117.191 118.700 -0.282 0.000 2.294 427 N HA 0.066 4.807 4.740 0.002 0.000 0.186 427 N C -0.581 174.846 175.510 -0.139 0.000 1.107 427 N CA 0.160 53.028 53.050 -0.303 0.000 0.884 427 N CB 0.631 38.728 38.487 -0.649 0.000 1.030 427 N HN 0.082 nan 8.380 nan 0.000 0.482 428 C N 2.822 122.062 119.300 -0.101 0.000 2.255 428 C HA 0.470 4.931 4.460 0.002 0.000 0.326 428 C C 0.288 175.322 174.990 0.073 0.000 1.258 428 C CA -0.848 58.183 59.018 0.022 0.000 1.676 428 C CB 0.304 28.036 27.740 -0.014 0.000 2.314 428 C HN 0.088 nan 8.230 nan 0.000 0.509 429 K N 2.611 123.112 120.400 0.169 0.000 2.395 429 K HA 0.563 4.884 4.320 0.002 0.000 0.245 429 K C -2.900 173.777 176.600 0.128 0.000 1.017 429 K CA -2.155 54.160 56.287 0.046 0.000 0.852 429 K CB 0.782 33.187 32.500 -0.159 0.000 1.311 429 K HN 0.149 nan 8.250 nan 0.000 0.452 430 P HA -0.052 nan 4.420 nan 0.000 0.264 430 P C 0.976 178.389 177.300 0.189 0.000 1.183 430 P CA -0.131 63.033 63.100 0.107 0.000 0.763 430 P CB 0.390 32.123 31.700 0.054 0.000 0.807 431 L N 4.837 126.217 121.223 0.261 0.000 2.051 431 L HA -0.311 4.030 4.340 0.002 0.000 0.214 431 L C 2.466 179.633 176.870 0.494 0.000 1.076 431 L CA 3.029 58.122 54.840 0.422 0.000 0.758 431 L CB -1.561 40.632 42.059 0.224 0.000 0.890 431 L HN 0.377 nan 8.230 nan 0.000 0.433 432 K N -0.660 119.879 120.400 0.232 0.000 2.211 432 K HA -0.146 4.175 4.320 0.002 0.000 0.204 432 K C 2.207 178.745 176.600 -0.103 0.000 1.047 432 K CA 1.615 57.924 56.287 0.037 0.000 0.935 432 K CB -1.717 30.784 32.500 0.001 0.000 0.728 432 K HN 0.797 nan 8.250 nan 0.000 0.452 433 S N -0.817 114.835 115.700 -0.079 0.000 2.474 433 S HA -0.088 4.384 4.470 0.002 0.000 0.235 433 S C 1.709 176.155 174.600 -0.256 0.000 0.997 433 S CA 0.987 59.053 58.200 -0.224 0.000 0.949 433 S CB -0.558 62.451 63.200 -0.318 0.000 0.766 433 S HN 0.632 nan 8.310 nan 0.000 0.517 434 Y N 1.510 121.883 120.300 0.122 0.000 2.490 434 Y HA 0.420 4.971 4.550 0.002 0.000 0.281 434 Y C 1.085 177.064 175.900 0.133 0.000 1.174 434 Y CA -0.436 57.816 58.100 0.253 0.000 1.295 434 Y CB -0.542 38.278 38.460 0.599 0.000 1.062 434 Y HN 0.244 nan 8.280 nan 0.000 0.522 435 M N 0.809 120.274 119.600 -0.224 0.000 2.252 435 M HA -0.054 4.428 4.480 0.002 0.000 0.348 435 M C 0.854 177.147 176.300 -0.012 0.000 1.334 435 M CA 0.599 55.682 55.300 -0.362 0.000 1.071 435 M CB 0.697 32.901 32.600 -0.659 0.000 1.763 435 M HN 0.289 nan 8.290 nan 0.000 0.452 436 L N 1.839 123.160 121.223 0.163 0.000 2.270 436 L HA 0.018 4.359 4.340 0.002 0.000 0.210 436 L C 0.764 177.531 176.870 -0.171 0.000 1.104 436 L CA 0.864 55.688 54.840 -0.028 0.000 0.804 436 L CB -0.141 41.862 42.059 -0.093 0.000 0.937 436 L HN 0.710 nan 8.230 nan 0.000 0.450 437 Q N -1.374 118.221 119.800 -0.341 0.000 2.501 437 Q HA 0.198 4.540 4.340 0.002 0.000 0.288 437 Q C -0.798 175.004 176.000 -0.329 0.000 1.051 437 Q CA -0.659 54.856 55.803 -0.481 0.000 0.788 437 Q CB 2.154 30.368 28.738 -0.873 0.000 1.469 437 Q HN -0.127 nan 8.270 nan 0.000 0.416 438 D N -0.050 120.235 120.400 -0.193 0.000 2.398 438 D HA 0.035 4.676 4.640 0.002 0.000 0.210 438 D C 0.247 176.537 176.300 -0.016 0.000 1.094 438 D CA 0.290 54.236 54.000 -0.090 0.000 0.839 438 D CB 0.475 41.230 40.800 -0.076 0.000 0.963 438 D HN 0.439 nan 8.370 nan 0.000 0.506 439 S N 0.132 115.841 115.700 0.015 0.000 2.596 439 S HA 0.039 4.511 4.470 0.002 0.000 0.260 439 S C 1.352 176.043 174.600 0.152 0.000 1.336 439 S CA -0.662 57.597 58.200 0.099 0.000 0.993 439 S CB 1.210 64.498 63.200 0.146 0.000 0.923 439 S HN 0.018 nan 8.310 nan 0.000 0.567 440 L N 1.411 122.708 121.223 0.123 0.000 2.042 440 L HA -0.117 4.225 4.340 0.002 0.000 0.210 440 L C 2.647 179.605 176.870 0.147 0.000 1.076 440 L CA 2.437 57.343 54.840 0.110 0.000 0.749 440 L CB -1.443 40.665 42.059 0.082 0.000 0.893 440 L HN 0.986 nan 8.230 nan 0.000 0.432 441 E N -2.118 118.187 120.200 0.175 0.000 2.110 441 E HA -0.269 4.083 4.350 0.002 0.000 0.193 441 E C 1.937 178.616 176.600 0.131 0.000 0.988 441 E CA 1.580 58.098 56.400 0.195 0.000 0.804 441 E CB -0.776 29.022 29.700 0.164 0.000 0.745 441 E HN 0.662 nan 8.360 nan 0.000 0.458 442 H N 0.606 119.751 119.070 0.125 0.000 2.357 442 H HA -0.034 4.523 4.556 0.002 0.000 0.301 442 H C 2.458 177.811 175.328 0.042 0.000 1.082 442 H CA 1.504 57.604 56.048 0.087 0.000 1.342 442 H CB 0.150 29.978 29.762 0.111 0.000 1.389 442 H HN 0.095 nan 8.280 nan 0.000 0.511 443 V N 1.484 121.490 119.914 0.153 0.000 2.332 443 V HA -0.278 3.844 4.120 0.002 0.000 0.248 443 V C 2.378 178.513 176.094 0.069 0.000 1.055 443 V CA 1.763 64.114 62.300 0.086 0.000 1.038 443 V CB -0.503 31.357 31.823 0.062 0.000 0.651 443 V HN 0.426 nan 8.190 nan 0.000 0.450 444 Q N -0.827 119.010 119.800 0.061 0.000 2.119 444 Q HA -0.202 4.140 4.340 0.002 0.000 0.201 444 Q C 2.260 178.081 176.000 -0.298 0.000 0.972 444 Q CA 1.633 57.482 55.803 0.076 0.000 0.847 444 Q CB -0.337 28.547 28.738 0.244 0.000 0.903 444 Q HN 0.554 nan 8.270 nan 0.000 0.433 445 L N -0.130 120.682 121.223 -0.686 0.000 2.012 445 L HA -0.173 4.168 4.340 0.002 0.000 0.210 445 L C 1.821 178.251 176.870 -0.734 0.000 1.073 445 L CA 1.824 55.916 54.840 -1.246 0.000 0.748 445 L CB -0.527 40.835 42.059 -1.162 0.000 0.891 445 L HN 0.084 nan 8.230 nan 0.000 0.431 446 F N 0.072 119.743 119.950 -0.464 0.000 2.234 446 F HA -0.139 4.390 4.527 0.002 0.000 0.299 446 F C 2.320 177.991 175.800 -0.214 0.000 1.087 446 F CA 1.647 59.469 58.000 -0.297 0.000 1.340 446 F CB -0.633 38.260 39.000 -0.179 0.000 1.031 446 F HN 0.327 nan 8.300 nan 0.000 0.500 447 D N -0.032 120.348 120.400 -0.033 0.000 2.097 447 D HA -0.190 4.451 4.640 0.002 0.000 0.197 447 D C 2.197 178.415 176.300 -0.136 0.000 0.984 447 D CA 0.912 54.912 54.000 -0.001 0.000 0.826 447 D CB -0.098 40.781 40.800 0.132 0.000 0.973 447 D HN 0.119 nan 8.370 nan 0.000 0.460 448 L N 0.185 121.152 121.223 -0.426 0.000 2.017 448 L HA -0.088 4.253 4.340 0.002 0.000 0.208 448 L C 2.346 178.990 176.870 -0.378 0.000 1.073 448 L CA 1.792 56.275 54.840 -0.594 0.000 0.745 448 L CB -0.764 40.739 42.059 -0.925 0.000 0.894 448 L HN 0.245 nan 8.230 nan 0.000 0.432 449 M N -0.905 118.429 119.600 -0.442 0.000 2.073 449 M HA -0.305 4.176 4.480 0.002 0.000 0.258 449 M C 2.546 178.663 176.300 -0.305 0.000 1.070 449 M CA 2.093 57.146 55.300 -0.413 0.000 1.103 449 M CB -0.289 31.960 32.600 -0.584 0.000 1.321 449 M HN 0.278 nan 8.290 nan 0.000 0.405 450 R N -0.201 120.166 120.500 -0.221 0.000 2.105 450 R HA -0.169 4.173 4.340 0.002 0.000 0.239 450 R C 2.052 178.290 176.300 -0.104 0.000 1.135 450 R CA 1.713 57.733 56.100 -0.135 0.000 0.967 450 R CB -0.112 30.165 30.300 -0.038 0.000 0.861 450 R HN 0.431 nan 8.270 nan 0.000 0.442 451 R N -0.363 120.087 120.500 -0.084 0.000 2.090 451 R HA -0.010 4.332 4.340 0.002 0.000 0.228 451 R C 2.325 178.602 176.300 -0.039 0.000 1.110 451 R CA 1.561 57.644 56.100 -0.028 0.000 0.973 451 R CB -0.146 30.161 30.300 0.011 0.000 0.869 451 R HN 0.262 nan 8.270 nan 0.000 0.440 452 M N 0.360 119.898 119.600 -0.104 0.000 2.296 452 M HA -0.099 4.382 4.480 0.002 0.000 0.265 452 M C 1.086 177.279 176.300 -0.178 0.000 1.064 452 M CA 1.335 56.570 55.300 -0.107 0.000 1.109 452 M CB 0.090 32.597 32.600 -0.155 0.000 1.396 452 M HN 0.081 nan 8.290 nan 0.000 0.430 453 L N 0.201 121.238 121.223 -0.311 0.000 2.912 453 L HA 0.175 4.516 4.340 0.002 0.000 0.240 453 L C 0.081 176.828 176.870 -0.205 0.000 1.262 453 L CA -0.465 54.016 54.840 -0.599 0.000 1.058 453 L CB -0.215 41.370 42.059 -0.789 0.000 1.383 453 L HN 0.047 nan 8.230 nan 0.000 0.512 454 E N 0.002 120.224 120.200 0.037 0.000 2.344 454 E HA 0.020 4.372 4.350 0.002 0.000 0.270 454 E C 0.671 177.439 176.600 0.280 0.000 1.021 454 E CA 0.082 56.568 56.400 0.143 0.000 0.887 454 E CB 0.838 30.623 29.700 0.142 0.000 0.997 454 E HN 0.133 nan 8.360 nan 0.000 0.429 455 F N 0.792 120.898 119.950 0.259 0.000 2.095 455 F HA -0.184 4.344 4.527 0.002 0.000 0.298 455 F C 1.469 177.312 175.800 0.071 0.000 1.104 455 F CA 1.161 59.257 58.000 0.160 0.000 1.232 455 F CB 0.090 39.142 39.000 0.085 0.000 0.987 455 F HN 0.316 nan 8.300 nan 0.000 0.475 456 D N 1.235 121.802 120.400 0.278 0.000 2.325 456 D HA 0.069 4.711 4.640 0.002 0.000 0.251 456 D C -1.711 174.670 176.300 0.136 0.000 1.196 456 D CA -2.358 51.743 54.000 0.169 0.000 0.866 456 D CB 1.212 42.091 40.800 0.133 0.000 1.101 456 D HN -0.035 nan 8.370 nan 0.000 0.476 457 P HA -0.107 nan 4.420 nan 0.000 0.220 457 P C 0.956 178.307 177.300 0.085 0.000 1.148 457 P CA 0.694 63.855 63.100 0.102 0.000 0.803 457 P CB 0.221 31.972 31.700 0.084 0.000 0.782 458 A N 0.119 122.981 122.820 0.069 0.000 1.969 458 A HA -0.163 4.158 4.320 0.002 0.000 0.218 458 A C 2.269 179.884 177.584 0.052 0.000 1.169 458 A CA 1.258 53.324 52.037 0.049 0.000 0.635 458 A CB -0.865 18.152 19.000 0.028 0.000 0.810 458 A HN 0.116 nan 8.150 nan 0.000 0.445 459 Q N -0.679 119.160 119.800 0.067 0.000 2.354 459 Q HA 0.048 4.390 4.340 0.002 0.000 0.203 459 Q C 0.961 177.011 176.000 0.083 0.000 0.933 459 Q CA 0.032 55.876 55.803 0.069 0.000 0.901 459 Q CB -0.134 28.649 28.738 0.075 0.000 1.007 459 Q HN 0.655 nan 8.270 nan 0.000 0.495 460 R N 1.376 121.936 120.500 0.101 0.000 2.638 460 R HA 0.016 4.358 4.340 0.002 0.000 0.268 460 R C 0.214 176.568 176.300 0.090 0.000 1.006 460 R CA -0.015 56.149 56.100 0.107 0.000 1.088 460 R CB 0.171 30.554 30.300 0.138 0.000 0.950 460 R HN 0.126 nan 8.270 nan 0.000 0.419 461 I N 3.593 124.212 120.570 0.082 0.000 2.752 461 I HA -0.073 4.098 4.170 0.002 0.000 0.287 461 I C 0.591 176.767 176.117 0.097 0.000 1.188 461 I CA 0.521 61.873 61.300 0.087 0.000 1.427 461 I CB 0.747 38.797 38.000 0.084 0.000 1.365 461 I HN 0.807 nan 8.210 nan 0.000 0.585 462 T N 4.747 119.360 114.554 0.099 0.000 2.874 462 T HA 0.280 4.631 4.350 0.002 0.000 0.281 462 T C 1.214 175.984 174.700 0.116 0.000 0.994 462 T CA -0.773 61.392 62.100 0.109 0.000 1.015 462 T CB 1.283 70.207 68.868 0.094 0.000 1.028 462 T HN 0.586 nan 8.240 nan 0.000 0.523 463 L N 0.847 122.143 121.223 0.122 0.000 2.156 463 L HA 0.055 4.396 4.340 0.002 0.000 0.208 463 L C 3.183 180.089 176.870 0.060 0.000 1.095 463 L CA 1.196 56.087 54.840 0.085 0.000 0.770 463 L CB -1.070 41.007 42.059 0.031 0.000 0.914 463 L HN 0.948 nan 8.230 nan 0.000 0.439 464 A N 0.618 123.469 122.820 0.051 0.000 1.883 464 A HA -0.256 4.065 4.320 0.002 0.000 0.217 464 A C 2.149 179.785 177.584 0.088 0.000 1.186 464 A CA 1.975 54.037 52.037 0.041 0.000 0.624 464 A CB -0.478 18.545 19.000 0.039 0.000 0.822 464 A HN 0.454 nan 8.150 nan 0.000 0.444 465 E N -0.292 119.971 120.200 0.105 0.000 2.077 465 E HA -0.073 4.279 4.350 0.002 0.000 0.193 465 E C 2.323 179.041 176.600 0.197 0.000 0.989 465 E CA 0.970 57.450 56.400 0.133 0.000 0.800 465 E CB -0.354 29.416 29.700 0.118 0.000 0.746 465 E HN 0.614 nan 8.360 nan 0.000 0.452 466 A N 1.247 124.191 122.820 0.207 0.000 1.917 466 A HA -0.201 4.121 4.320 0.002 0.000 0.219 466 A C 2.176 180.046 177.584 0.477 0.000 1.182 466 A CA 1.280 53.501 52.037 0.306 0.000 0.633 466 A CB -0.747 18.406 19.000 0.256 0.000 0.819 466 A HN 0.174 nan 8.150 nan 0.000 0.448 467 L N -0.782 120.635 121.223 0.323 0.000 2.362 467 L HA -0.077 4.264 4.340 0.002 0.000 0.219 467 L C 1.827 178.922 176.870 0.375 0.000 1.134 467 L CA 0.509 55.531 54.840 0.303 0.000 0.807 467 L CB -0.266 41.872 42.059 0.131 0.000 0.927 467 L HN 0.373 nan 8.230 nan 0.000 0.447 468 L N -1.839 119.573 121.223 0.314 0.000 2.592 468 L HA 0.036 4.377 4.340 0.002 0.000 0.227 468 L C 1.111 178.139 176.870 0.264 0.000 1.127 468 L CA -0.246 54.742 54.840 0.248 0.000 0.884 468 L CB -0.479 41.676 42.059 0.161 0.000 1.065 468 L HN 0.233 nan 8.230 nan 0.000 0.457 469 H N 2.974 122.210 119.070 0.277 0.000 2.848 469 H HA 0.041 4.598 4.556 0.002 0.000 0.341 469 H C -1.490 173.921 175.328 0.137 0.000 1.060 469 H CA -1.153 54.999 56.048 0.174 0.000 1.444 469 H CB 1.688 31.524 29.762 0.124 0.000 1.446 469 H HN -0.077 nan 8.280 nan 0.000 0.583 470 P HA -0.171 nan 4.420 nan 0.000 0.228 470 P C 1.509 178.895 177.300 0.144 0.000 1.151 470 P CA 0.527 63.630 63.100 0.005 0.000 0.770 470 P CB -0.220 31.425 31.700 -0.090 0.000 0.786 471 F N 0.852 120.901 119.950 0.165 0.000 2.192 471 F HA -0.180 4.348 4.527 0.002 0.000 0.301 471 F C 1.439 177.107 175.800 -0.220 0.000 1.079 471 F CA 1.228 59.157 58.000 -0.117 0.000 1.303 471 F CB -0.894 37.867 39.000 -0.398 0.000 1.024 471 F HN -0.230 nan 8.300 nan 0.000 0.494 472 F N -0.101 119.824 119.950 -0.042 0.000 2.797 472 F HA 0.291 4.819 4.527 0.002 0.000 0.302 472 F C 2.245 177.914 175.800 -0.218 0.000 1.130 472 F CA 0.318 58.177 58.000 -0.235 0.000 1.387 472 F CB -1.447 37.501 39.000 -0.086 0.000 1.107 472 F HN 0.050 nan 8.300 nan 0.000 0.577 473 A N 0.279 123.096 122.820 -0.004 0.000 2.019 473 A HA -0.028 4.293 4.320 0.002 0.000 0.219 473 A C 2.549 180.084 177.584 -0.082 0.000 1.164 473 A CA 1.585 53.603 52.037 -0.031 0.000 0.644 473 A CB -1.267 17.730 19.000 -0.005 0.000 0.805 473 A HN 0.379 nan 8.150 nan 0.000 0.449 474 G N -0.696 108.030 108.800 -0.123 0.000 2.744 474 G HA2 0.241 4.202 3.960 0.002 0.000 0.211 474 G HA3 0.241 4.202 3.960 0.002 0.000 0.211 474 G C 0.574 175.378 174.900 -0.160 0.000 1.143 474 G CA -0.252 44.772 45.100 -0.128 0.000 0.788 474 G HN 0.428 nan 8.290 nan 0.000 0.534 475 L N 2.266 123.364 121.223 -0.208 0.000 2.490 475 L HA 0.172 4.513 4.340 0.002 0.000 0.274 475 L C 1.431 178.166 176.870 -0.225 0.000 1.201 475 L CA -0.389 54.294 54.840 -0.262 0.000 0.869 475 L CB 0.361 42.168 42.059 -0.420 0.000 1.123 475 L HN 0.137 nan 8.230 nan 0.000 0.484 476 T N -0.076 114.344 114.554 -0.224 0.000 2.856 476 T HA 0.138 4.490 4.350 0.002 0.000 0.306 476 T C -1.796 172.778 174.700 -0.210 0.000 1.062 476 T CA -1.467 60.522 62.100 -0.186 0.000 1.083 476 T CB 0.904 69.670 68.868 -0.170 0.000 0.984 476 T HN 0.397 nan 8.240 nan 0.000 0.542 477 P HA -0.011 nan 4.420 nan 0.000 0.220 477 P C 1.161 178.364 177.300 -0.162 0.000 1.148 477 P CA 0.836 63.847 63.100 -0.149 0.000 0.803 477 P CB 0.056 31.697 31.700 -0.099 0.000 0.782 478 E N -0.005 120.099 120.200 -0.160 0.000 2.072 478 E HA -0.172 4.180 4.350 0.002 0.000 0.191 478 E C 1.929 178.399 176.600 -0.217 0.000 0.985 478 E CA 1.136 57.445 56.400 -0.151 0.000 0.801 478 E CB -0.609 29.011 29.700 -0.133 0.000 0.750 478 E HN 0.412 nan 8.360 nan 0.000 0.452 479 E N 0.231 120.229 120.200 -0.336 0.000 2.106 479 E HA -0.150 4.202 4.350 0.002 0.000 0.192 479 E C 2.166 178.490 176.600 -0.460 0.000 0.984 479 E CA 0.664 56.774 56.400 -0.483 0.000 0.806 479 E CB -0.039 29.256 29.700 -0.675 0.000 0.750 479 E HN 0.079 nan 8.360 nan 0.000 0.458 480 R N 0.841 121.045 120.500 -0.494 0.000 2.073 480 R HA -0.082 4.259 4.340 0.002 0.000 0.229 480 R C 2.282 178.314 176.300 -0.447 0.000 1.120 480 R CA 1.585 57.328 56.100 -0.596 0.000 0.967 480 R CB -0.024 30.017 30.300 -0.431 0.000 0.862 480 R HN 0.140 nan 8.270 nan 0.000 0.436 481 S N -0.649 114.899 115.700 -0.254 0.000 2.607 481 S HA -0.014 4.457 4.470 0.002 0.000 0.224 481 S C 0.293 174.938 174.600 0.075 0.000 0.969 481 S CA 0.089 58.247 58.200 -0.069 0.000 0.927 481 S CB -0.341 62.843 63.200 -0.025 0.000 0.772 481 S HN 0.415 nan 8.310 nan 0.000 0.533 482 F N 0.364 120.322 119.950 0.013 0.000 3.074 482 F HA -0.166 4.362 4.527 0.002 0.000 0.289 482 F C 1.085 176.877 175.800 -0.013 0.000 0.863 482 F CA 0.990 58.995 58.000 0.009 0.000 1.121 482 F CB -2.847 36.110 39.000 -0.070 0.000 1.169 482 F HN 0.883 nan 8.300 nan 0.000 0.570 483 H N 0.000 119.112 119.070 0.071 0.000 2.539 483 H HA 0.000 4.557 4.556 0.002 0.000 0.296 483 H CA 0.000 56.067 56.048 0.032 0.000 1.023 483 H CB 0.000 29.774 29.762 0.020 0.000 1.292 483 H HN 0.000 nan 8.280 nan 0.000 0.496