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 3gd3_1_B DATA FIRST_RESID 127 DATA SEQUENCE APSHVPFLLI GGGTAAFAAA RSIRARDPGA RVLIVSEDPE LPYMRPPLSK DATA SEQUENCE ELWFSDDPNV TKTLQFRQWN GKERSIYFQP PSFYVSAQDL PNIENGGVAV DATA SEQUENCE LTGKKVVHLD VRGNMVKLND GSQITFEKCL IATGGTPRSL SAIDRAGAEV DATA SEQUENCE KSRTTLFRKI GDFRALEKIS REVKSITVIG GGFLGSELAC ALGRKSQASG DATA SEQUENCE IEVIQLFPEK GNMGKILPQY LSNWTMEKVK REGVKVMPNA IVQSVGVSGG DATA SEQUENCE RLLIKLKDGR KVETDHIVTA VGLEPNVELA KTGGLEIDSD FGGFRVNAEL DATA SEQUENCE QARSNIWVAG DAACFYDIKL GRRRVEHHDH AVVSGRLAGE NMTGAAKPYW DATA SEQUENCE HQSMFWSDLG PDVGYEAIGL VDSSLPTVGV FAKATAQDNP KSATEQSGTG DATA SEQUENCE IRSESETESE ASEITIPPSX XXXXXXXVEG EDYGKGVIFY LRDKVVVGIV DATA SEQUENCE LWNVFNRMPI ARKIIKDGEQ HEDLNEVAKL FNIH 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 127 A HA 0.000 nan 4.320 nan 0.000 0.244 127 A C 0.000 177.610 177.584 0.043 0.000 1.274 127 A CA 0.000 52.061 52.037 0.040 0.000 0.836 127 A CB 0.000 19.023 19.000 0.038 0.000 0.831 128 P HA 0.541 nan 4.420 nan 0.000 0.276 128 P C 1.095 178.431 177.300 0.060 0.000 1.252 128 P CA 0.041 63.173 63.100 0.054 0.000 0.802 128 P CB 1.390 33.123 31.700 0.055 0.000 1.035 129 S N -0.679 115.065 115.700 0.074 0.000 2.427 129 S HA 0.011 4.483 4.470 0.004 0.000 0.224 129 S C 0.538 175.215 174.600 0.128 0.000 1.047 129 S CA 0.423 58.674 58.200 0.084 0.000 0.953 129 S CB -0.539 62.706 63.200 0.074 0.000 0.824 129 S HN 0.664 nan 8.310 nan 0.000 0.502 130 H N -0.470 118.622 119.070 0.037 0.000 2.679 130 H HA 0.769 5.328 4.556 0.005 0.000 0.367 130 H C -1.477 173.887 175.328 0.061 0.000 1.162 130 H CA -0.448 55.625 56.048 0.041 0.000 1.181 130 H CB 2.062 31.837 29.762 0.022 0.000 1.693 130 H HN 0.145 nan 8.280 nan 0.000 0.538 131 V N 6.488 125.955 119.914 -0.746 0.000 2.817 131 V HA 0.265 4.387 4.120 0.004 0.000 0.303 131 V C -2.107 173.670 176.094 -0.528 0.000 1.151 131 V CA -1.845 60.212 62.300 -0.405 0.000 0.929 131 V CB 2.487 34.246 31.823 -0.107 0.000 1.030 131 V HN 0.803 nan 8.190 nan 0.000 0.427 132 P HA -0.043 nan 4.420 nan 0.000 0.214 132 P C 0.202 177.261 177.300 -0.401 0.000 1.162 132 P CA 1.227 64.180 63.100 -0.246 0.000 0.879 132 P CB 0.142 31.743 31.700 -0.166 0.000 0.786 133 F N -0.346 119.583 119.950 -0.034 0.000 2.404 133 F HA 0.398 4.927 4.527 0.004 0.000 0.354 133 F C 0.525 176.287 175.800 -0.064 0.000 1.122 133 F CA -0.899 57.069 58.000 -0.054 0.000 1.080 133 F CB 0.889 39.849 39.000 -0.066 0.000 1.131 133 F HN -0.216 nan 8.300 nan 0.000 0.471 134 L N 5.355 126.594 121.223 0.027 0.000 2.341 134 L HA 0.635 4.977 4.340 0.004 0.000 0.278 134 L C -1.268 175.570 176.870 -0.054 0.000 1.005 134 L CA -0.805 54.016 54.840 -0.032 0.000 0.818 134 L CB 1.485 43.469 42.059 -0.125 0.000 1.259 134 L HN 0.460 nan 8.230 nan 0.000 0.418 135 L N 6.393 127.607 121.223 -0.015 0.000 2.349 135 L HA 0.529 4.872 4.340 0.004 0.000 0.278 135 L C -0.659 176.203 176.870 -0.013 0.000 0.996 135 L CA -0.564 54.261 54.840 -0.025 0.000 0.825 135 L CB 1.773 43.829 42.059 -0.005 0.000 1.243 135 L HN 0.487 nan 8.230 nan 0.000 0.412 136 I N 3.357 123.907 120.570 -0.032 0.000 2.281 136 I HA 0.559 4.731 4.170 0.004 0.000 0.293 136 I C 0.673 176.794 176.117 0.006 0.000 1.085 136 I CA -0.180 61.116 61.300 -0.007 0.000 1.257 136 I CB 0.762 38.751 38.000 -0.019 0.000 1.430 136 I HN 0.811 nan 8.210 nan 0.000 0.489 137 G N 3.555 112.372 108.800 0.029 0.000 3.435 137 G HA2 -0.021 3.942 3.960 0.004 0.000 0.683 137 G HA3 -0.021 3.942 3.960 0.004 0.000 0.683 137 G C 0.194 175.122 174.900 0.046 0.000 1.189 137 G CA -0.636 44.487 45.100 0.039 0.000 1.069 137 G HN 0.954 nan 8.290 nan 0.000 0.508 138 G N 0.890 109.725 108.800 0.059 0.000 3.324 138 G HA2 0.555 4.517 3.960 0.004 0.000 0.232 138 G HA3 0.555 4.517 3.960 0.004 0.000 0.232 138 G C 1.028 175.974 174.900 0.078 0.000 1.213 138 G CA 1.097 46.247 45.100 0.083 0.000 1.637 138 G HN 1.277 nan 8.290 nan 0.000 0.572 139 G N -0.578 108.259 108.800 0.061 0.000 2.543 139 G HA2 0.367 4.330 3.960 0.004 0.000 0.290 139 G HA3 0.367 4.330 3.960 0.004 0.000 0.290 139 G C 1.112 176.088 174.900 0.127 0.000 1.310 139 G CA 0.283 45.414 45.100 0.051 0.000 1.025 139 G HN 0.134 nan 8.290 nan 0.000 0.502 140 T N 0.887 115.532 114.554 0.153 0.000 2.674 140 T HA -0.125 4.227 4.350 0.004 0.000 0.265 140 T C 2.791 177.489 174.700 -0.003 0.000 1.039 140 T CA 1.960 64.163 62.100 0.171 0.000 1.150 140 T CB -0.499 68.483 68.868 0.189 0.000 0.864 140 T HN 0.612 nan 8.240 nan 0.000 0.427 141 A N 1.467 124.283 122.820 -0.007 0.000 1.978 141 A HA 0.112 4.434 4.320 0.004 0.000 0.220 141 A C 2.626 180.169 177.584 -0.068 0.000 1.170 141 A CA 1.874 53.877 52.037 -0.057 0.000 0.636 141 A CB -1.059 17.914 19.000 -0.045 0.000 0.810 141 A HN 0.529 nan 8.150 nan 0.000 0.448 142 A N -1.332 121.475 122.820 -0.021 0.000 1.930 142 A HA 0.015 4.338 4.320 0.004 0.000 0.217 142 A C 2.010 179.575 177.584 -0.033 0.000 1.175 142 A CA 1.515 53.542 52.037 -0.016 0.000 0.627 142 A CB -0.626 18.395 19.000 0.034 0.000 0.815 142 A HN 0.657 nan 8.150 nan 0.000 0.443 143 F N 0.983 120.815 119.950 -0.196 0.000 2.084 143 F HA 0.006 4.536 4.527 0.005 0.000 0.296 143 F C 2.544 178.146 175.800 -0.329 0.000 1.111 143 F CA 1.154 58.967 58.000 -0.311 0.000 1.224 143 F CB -0.599 37.985 39.000 -0.693 0.000 0.991 143 F HN 0.238 nan 8.300 nan 0.000 0.471 144 A N 0.653 123.249 122.820 -0.374 0.000 1.917 144 A HA -0.160 4.163 4.320 0.004 0.000 0.219 144 A C 2.436 179.795 177.584 -0.375 0.000 1.182 144 A CA 2.124 53.927 52.037 -0.390 0.000 0.633 144 A CB -1.670 17.192 19.000 -0.230 0.000 0.819 144 A HN 0.563 nan 8.150 nan 0.000 0.448 145 A N -0.171 122.475 122.820 -0.290 0.000 1.892 145 A HA 0.059 4.381 4.320 0.004 0.000 0.218 145 A C 2.550 179.948 177.584 -0.309 0.000 1.188 145 A CA 2.576 54.455 52.037 -0.262 0.000 0.631 145 A CB -1.143 17.741 19.000 -0.193 0.000 0.822 145 A HN 1.151 nan 8.150 nan 0.000 0.447 146 A N -0.758 121.868 122.820 -0.322 0.000 1.873 146 A HA -0.128 4.194 4.320 0.004 0.000 0.215 146 A C 2.214 179.588 177.584 -0.351 0.000 1.186 146 A CA 1.389 53.246 52.037 -0.301 0.000 0.616 146 A CB -0.465 18.422 19.000 -0.189 0.000 0.823 146 A HN 0.423 nan 8.150 nan 0.000 0.442 147 R N -0.256 119.946 120.500 -0.497 0.000 2.120 147 R HA -0.083 4.259 4.340 0.004 0.000 0.234 147 R C 2.476 178.597 176.300 -0.299 0.000 1.123 147 R CA 1.375 57.226 56.100 -0.415 0.000 0.975 147 R CB -0.919 29.023 30.300 -0.597 0.000 0.866 147 R HN 0.566 nan 8.270 nan 0.000 0.446 148 S N 0.676 116.189 115.700 -0.311 0.000 2.357 148 S HA -0.013 4.459 4.470 0.004 0.000 0.221 148 S C 2.049 176.487 174.600 -0.270 0.000 1.031 148 S CA 0.564 58.612 58.200 -0.255 0.000 0.982 148 S CB -0.023 63.031 63.200 -0.245 0.000 0.853 148 S HN 0.155 nan 8.310 nan 0.000 0.458 149 I N 1.520 121.883 120.570 -0.345 0.000 2.099 149 I HA -0.195 3.978 4.170 0.004 0.000 0.239 149 I C 2.803 178.700 176.117 -0.366 0.000 1.066 149 I CA 1.279 62.308 61.300 -0.452 0.000 1.324 149 I CB -0.387 37.158 38.000 -0.759 0.000 1.037 149 I HN 0.210 nan 8.210 nan 0.000 0.401 150 R N 0.793 121.102 120.500 -0.317 0.000 2.139 150 R HA -0.198 4.145 4.340 0.004 0.000 0.243 150 R C 2.251 178.447 176.300 -0.174 0.000 1.145 150 R CA 1.542 57.506 56.100 -0.227 0.000 0.976 150 R CB -0.698 29.491 30.300 -0.185 0.000 0.866 150 R HN 0.460 nan 8.270 nan 0.000 0.449 151 A N 1.381 124.097 122.820 -0.173 0.000 1.825 151 A HA -0.147 4.176 4.320 0.004 0.000 0.214 151 A C 2.170 179.681 177.584 -0.122 0.000 1.206 151 A CA 0.989 52.946 52.037 -0.133 0.000 0.609 151 A CB -0.357 18.565 19.000 -0.129 0.000 0.851 151 A HN 0.084 nan 8.150 nan 0.000 0.445 152 R N 0.169 120.585 120.500 -0.140 0.000 2.103 152 R HA -0.107 4.235 4.340 0.004 0.000 0.242 152 R C -0.213 176.030 176.300 -0.094 0.000 1.142 152 R CA 1.433 57.465 56.100 -0.114 0.000 0.960 152 R CB -0.840 29.382 30.300 -0.130 0.000 0.858 152 R HN 0.527 nan 8.270 nan 0.000 0.439 153 D N 0.515 120.840 120.400 -0.124 0.000 2.408 153 D HA 0.199 4.842 4.640 0.004 0.000 0.261 153 D C -2.581 173.664 176.300 -0.091 0.000 1.190 153 D CA -2.342 51.607 54.000 -0.084 0.000 0.910 153 D CB 1.479 42.240 40.800 -0.065 0.000 1.097 153 D HN -0.046 nan 8.370 nan 0.000 0.522 154 P HA 0.265 nan 4.420 nan 0.000 0.271 154 P C 0.753 178.029 177.300 -0.039 0.000 1.226 154 P CA 0.191 63.253 63.100 -0.062 0.000 0.765 154 P CB 1.040 32.709 31.700 -0.051 0.000 0.835 155 G N 2.012 110.786 108.800 -0.043 0.000 2.144 155 G HA2 -0.066 3.897 3.960 0.004 0.000 0.218 155 G HA3 -0.066 3.897 3.960 0.004 0.000 0.218 155 G C 0.232 175.138 174.900 0.011 0.000 0.988 155 G CA -0.077 45.014 45.100 -0.015 0.000 0.659 155 G HN 0.849 nan 8.290 nan 0.000 0.522 156 A N 0.247 123.059 122.820 -0.013 0.000 2.328 156 A HA 0.768 5.091 4.320 0.004 0.000 0.284 156 A C 0.613 178.222 177.584 0.042 0.000 1.160 156 A CA -0.208 51.849 52.037 0.034 0.000 0.818 156 A CB 0.345 19.264 19.000 -0.136 0.000 1.087 156 A HN 0.425 nan 8.150 nan 0.000 0.504 157 R N 1.678 122.277 120.500 0.166 0.000 2.205 157 R HA 0.439 4.781 4.340 0.004 0.000 0.342 157 R C -1.190 175.220 176.300 0.184 0.000 1.058 157 R CA -0.159 56.022 56.100 0.135 0.000 0.904 157 R CB 0.991 31.363 30.300 0.120 0.000 1.089 157 R HN 0.482 nan 8.270 nan 0.000 0.471 158 V N 4.903 124.878 119.914 0.102 0.000 2.378 158 V HA 0.310 4.433 4.120 0.004 0.000 0.288 158 V C -0.533 175.622 176.094 0.103 0.000 1.016 158 V CA -0.987 61.373 62.300 0.100 0.000 0.840 158 V CB 1.348 33.163 31.823 -0.014 0.000 0.994 158 V HN 0.457 nan 8.190 nan 0.000 0.431 159 L N 6.313 127.598 121.223 0.102 0.000 2.322 159 L HA 0.668 5.010 4.340 0.004 0.000 0.279 159 L C -0.405 176.514 176.870 0.081 0.000 1.036 159 L CA -0.176 54.718 54.840 0.089 0.000 0.807 159 L CB 1.386 43.487 42.059 0.070 0.000 1.226 159 L HN 0.552 nan 8.230 nan 0.000 0.433 160 I N 5.184 125.804 120.570 0.084 0.000 2.410 160 I HA 0.338 4.511 4.170 0.004 0.000 0.286 160 I C -0.841 175.310 176.117 0.057 0.000 1.009 160 I CA -0.878 60.465 61.300 0.072 0.000 1.111 160 I CB 1.735 39.793 38.000 0.098 0.000 1.262 160 I HN 0.159 nan 8.210 nan 0.000 0.443 161 V N 4.871 124.816 119.914 0.050 0.000 2.364 161 V HA 0.362 4.485 4.120 0.004 0.000 0.272 161 V C 0.202 176.326 176.094 0.051 0.000 1.036 161 V CA -0.180 62.151 62.300 0.050 0.000 0.880 161 V CB 1.285 33.140 31.823 0.053 0.000 0.991 161 V HN 0.804 nan 8.190 nan 0.000 0.460 162 S N 2.985 118.717 115.700 0.052 0.000 2.594 162 S HA 0.373 4.846 4.470 0.004 0.000 0.296 162 S C 0.550 175.188 174.600 0.063 0.000 1.124 162 S CA -0.568 57.667 58.200 0.060 0.000 1.011 162 S CB 1.918 65.158 63.200 0.066 0.000 1.016 162 S HN 0.860 nan 8.310 nan 0.000 0.485 163 E N 3.216 123.456 120.200 0.066 0.000 2.015 163 E HA -0.078 4.275 4.350 0.004 0.000 0.191 163 E C -0.308 176.336 176.600 0.074 0.000 0.991 163 E CA 0.816 57.255 56.400 0.066 0.000 0.802 163 E CB -0.062 29.677 29.700 0.065 0.000 0.759 163 E HN 0.755 nan 8.360 nan 0.000 0.447 164 D N 0.901 121.355 120.400 0.090 0.000 2.658 164 D HA -0.082 4.561 4.640 0.004 0.000 0.230 164 D C -1.865 174.503 176.300 0.113 0.000 1.118 164 D CA -0.619 53.452 54.000 0.118 0.000 0.848 164 D CB 0.982 41.886 40.800 0.173 0.000 1.160 164 D HN 0.106 nan 8.370 nan 0.000 0.497 165 P HA -0.055 nan 4.420 nan 0.000 0.234 165 P C -0.153 177.206 177.300 0.099 0.000 1.167 165 P CA 0.664 63.811 63.100 0.079 0.000 0.763 165 P CB 0.321 32.057 31.700 0.060 0.000 0.835 166 E N -0.224 120.071 120.200 0.159 0.000 2.319 166 E HA 0.221 4.574 4.350 0.004 0.000 0.268 166 E C 0.597 177.354 176.600 0.262 0.000 1.050 166 E CA -0.722 55.820 56.400 0.237 0.000 0.878 166 E CB 0.581 30.457 29.700 0.293 0.000 1.066 166 E HN 0.119 nan 8.360 nan 0.000 0.406 167 L N 2.639 124.040 121.223 0.297 0.000 2.476 167 L HA 0.120 4.462 4.340 0.004 0.000 0.264 167 L C -1.900 175.229 176.870 0.432 0.000 1.224 167 L CA -1.617 53.366 54.840 0.238 0.000 0.821 167 L CB -0.165 41.964 42.059 0.117 0.000 1.101 167 L HN 0.183 nan 8.230 nan 0.000 0.488 168 P HA -0.057 nan 4.420 nan 0.000 0.261 168 P C -1.610 175.927 177.300 0.394 0.000 1.173 168 P CA 0.721 64.042 63.100 0.369 0.000 0.760 168 P CB 0.006 31.973 31.700 0.445 0.000 0.783 169 Y N 1.000 121.331 120.300 0.052 0.000 2.552 169 Y HA 0.562 5.113 4.550 0.002 0.000 0.337 169 Y C -0.650 175.019 175.900 -0.384 0.000 1.094 169 Y CA -1.778 56.103 58.100 -0.365 0.000 1.028 169 Y CB 0.870 39.035 38.460 -0.492 0.000 1.321 169 Y HN 0.251 nan 8.280 nan 0.000 0.456 170 M N 2.282 121.550 119.600 -0.554 0.000 2.211 170 M HA 0.564 5.046 4.480 0.004 0.000 0.356 170 M C 0.046 176.284 176.300 -0.104 0.000 1.216 170 M CA -0.234 54.892 55.300 -0.290 0.000 1.134 170 M CB 1.768 34.169 32.600 -0.333 0.000 1.564 170 M HN 0.905 nan 8.290 nan 0.000 0.463 171 R N 1.853 122.331 120.500 -0.036 0.000 2.075 171 R HA 0.061 4.404 4.340 0.004 0.000 0.226 171 R C -0.808 175.452 176.300 -0.068 0.000 1.114 171 R CA 1.103 57.188 56.100 -0.025 0.000 0.972 171 R CB -1.380 28.923 30.300 0.005 0.000 0.869 171 R HN 0.606 nan 8.270 nan 0.000 0.437 172 P HA -0.151 nan 4.420 nan 0.000 0.216 172 P C -1.560 175.628 177.300 -0.186 0.000 1.157 172 P CA 1.778 64.776 63.100 -0.170 0.000 0.880 172 P CB -0.782 30.785 31.700 -0.222 0.000 0.791 173 P HA -0.124 nan 4.420 nan 0.000 0.221 173 P C 1.373 178.456 177.300 -0.362 0.000 1.145 173 P CA 1.070 63.826 63.100 -0.573 0.000 0.795 173 P CB -0.606 30.408 31.700 -1.144 0.000 0.775 174 L N -0.681 120.403 121.223 -0.231 0.000 2.079 174 L HA -0.159 4.183 4.340 0.004 0.000 0.210 174 L C 1.791 178.937 176.870 0.461 0.000 1.081 174 L CA 2.089 56.868 54.840 -0.100 0.000 0.752 174 L CB -0.997 41.041 42.059 -0.035 0.000 0.896 174 L HN 0.146 nan 8.230 nan 0.000 0.433 175 S N -2.696 113.234 115.700 0.383 0.000 2.575 175 S HA 0.244 4.717 4.470 0.004 0.000 0.237 175 S C 0.757 175.496 174.600 0.232 0.000 0.975 175 S CA -0.616 57.772 58.200 0.313 0.000 0.960 175 S CB 0.542 63.864 63.200 0.205 0.000 0.822 175 S HN 0.325 nan 8.310 nan 0.000 0.472 176 K N 1.152 121.731 120.400 0.298 0.000 2.999 176 K HA 0.294 4.617 4.320 0.004 0.000 0.255 176 K C 0.831 177.637 176.600 0.344 0.000 1.659 176 K CA 0.030 56.499 56.287 0.303 0.000 1.029 176 K CB -0.134 32.455 32.500 0.149 0.000 2.182 176 K HN 0.033 nan 8.250 nan 0.000 0.396 177 E N 1.597 121.721 120.200 -0.125 0.000 2.268 177 E HA -0.056 4.297 4.350 0.004 0.000 0.195 177 E C 1.721 178.315 176.600 -0.011 0.000 0.995 177 E CA 0.830 57.005 56.400 -0.375 0.000 0.836 177 E CB 0.038 29.305 29.700 -0.721 0.000 0.763 177 E HN 0.186 nan 8.360 nan 0.000 0.491 178 L N -1.407 119.811 121.223 -0.009 0.000 2.270 178 L HA -0.022 4.320 4.340 0.004 0.000 0.210 178 L C 1.513 178.473 176.870 0.151 0.000 1.104 178 L CA 0.570 55.402 54.840 -0.013 0.000 0.804 178 L CB -0.083 41.708 42.059 -0.447 0.000 0.937 178 L HN 0.236 nan 8.230 nan 0.000 0.450 179 W N -1.100 120.401 121.300 0.334 0.000 2.453 179 W HA -0.022 4.660 4.660 0.037 0.000 0.289 179 W C 0.846 177.491 176.519 0.210 0.000 1.215 179 W CA -0.062 57.470 57.345 0.311 0.000 1.297 179 W CB -0.134 29.499 29.460 0.289 0.000 1.113 179 W HN -0.107 nan 8.180 nan 0.000 0.551 180 F N 1.383 121.574 119.950 0.402 0.000 2.659 180 F HA 0.309 4.836 4.527 -0.000 0.000 0.360 180 F C 0.511 176.442 175.800 0.218 0.000 1.218 180 F CA -0.049 58.149 58.000 0.330 0.000 1.317 180 F CB -0.410 38.888 39.000 0.497 0.000 1.697 180 F HN -0.394 nan 8.300 nan 0.000 0.637 181 S N 0.095 115.957 115.700 0.271 0.000 2.566 181 S HA 0.248 4.720 4.470 0.004 0.000 0.273 181 S C 0.396 175.063 174.600 0.111 0.000 1.157 181 S CA -0.733 57.573 58.200 0.176 0.000 0.938 181 S CB 1.040 64.330 63.200 0.149 0.000 1.087 181 S HN 0.402 nan 8.310 nan 0.000 0.474 182 D N 1.753 122.207 120.400 0.091 0.000 2.289 182 D HA -0.005 4.637 4.640 0.004 0.000 0.207 182 D C -0.230 176.093 176.300 0.037 0.000 0.966 182 D CA 0.593 54.629 54.000 0.059 0.000 0.868 182 D CB 0.191 41.025 40.800 0.056 0.000 0.943 182 D HN 0.523 nan 8.370 nan 0.000 0.514 183 D N 0.904 121.327 120.400 0.038 0.000 2.343 183 D HA 0.034 4.676 4.640 0.004 0.000 0.255 183 D C -1.321 174.984 176.300 0.008 0.000 1.187 183 D CA -1.857 52.157 54.000 0.022 0.000 0.875 183 D CB 1.671 42.486 40.800 0.024 0.000 1.136 183 D HN -0.019 nan 8.370 nan 0.000 0.469 184 P HA -0.107 nan 4.420 nan 0.000 0.223 184 P C 0.814 178.103 177.300 -0.019 0.000 1.151 184 P CA 0.537 63.624 63.100 -0.022 0.000 0.787 184 P CB 0.493 32.180 31.700 -0.021 0.000 0.788 185 N N 0.092 118.789 118.700 -0.005 0.000 2.166 185 N HA -0.085 4.657 4.740 0.004 0.000 0.186 185 N C 1.902 177.418 175.510 0.010 0.000 1.019 185 N CA 0.815 53.865 53.050 -0.000 0.000 0.856 185 N CB -0.783 37.705 38.487 0.002 0.000 0.993 185 N HN -0.004 nan 8.380 nan 0.000 0.426 186 V N 1.407 121.333 119.914 0.021 0.000 2.317 186 V HA -0.285 3.838 4.120 0.004 0.000 0.251 186 V C 2.307 178.445 176.094 0.073 0.000 1.065 186 V CA 1.887 64.218 62.300 0.052 0.000 1.049 186 V CB -0.970 30.896 31.823 0.072 0.000 0.651 186 V HN 0.363 nan 8.190 nan 0.000 0.450 187 T N -0.957 113.612 114.554 0.026 0.000 2.759 187 T HA -0.207 4.145 4.350 0.004 0.000 0.269 187 T C 1.911 176.617 174.700 0.009 0.000 1.042 187 T CA 1.563 63.657 62.100 -0.010 0.000 1.140 187 T CB -0.129 68.657 68.868 -0.135 0.000 0.864 187 T HN 0.517 nan 8.240 nan 0.000 0.455 188 K N 0.185 120.590 120.400 0.007 0.000 2.078 188 K HA 0.006 4.328 4.320 0.004 0.000 0.203 188 K C 2.842 179.462 176.600 0.034 0.000 1.043 188 K CA 1.522 57.816 56.287 0.012 0.000 0.960 188 K CB -0.389 32.111 32.500 -0.000 0.000 0.761 188 K HN 0.423 nan 8.250 nan 0.000 0.448 189 T N -0.295 114.280 114.554 0.035 0.000 2.857 189 T HA -0.091 4.262 4.350 0.004 0.000 0.266 189 T C 1.156 175.902 174.700 0.078 0.000 1.048 189 T CA 0.686 62.812 62.100 0.044 0.000 1.139 189 T CB -0.041 68.841 68.868 0.023 0.000 0.874 189 T HN 0.103 nan 8.240 nan 0.000 0.455 190 L N -0.534 120.734 121.223 0.075 0.000 4.937 190 L HA -0.118 4.225 4.340 0.004 0.000 0.422 190 L C -0.200 176.715 176.870 0.076 0.000 1.059 190 L CA 0.637 55.524 54.840 0.078 0.000 1.111 190 L CB -1.986 40.105 42.059 0.053 0.000 2.033 190 L HN 0.488 nan 8.230 nan 0.000 0.708 191 Q N 0.937 120.756 119.800 0.031 0.000 2.286 191 Q HA 0.469 4.811 4.340 0.004 0.000 0.265 191 Q C 0.306 176.276 176.000 -0.049 0.000 1.080 191 Q CA 0.255 56.016 55.803 -0.071 0.000 0.906 191 Q CB 0.238 28.925 28.738 -0.084 0.000 1.227 191 Q HN 0.423 nan 8.270 nan 0.000 0.409 192 F N 0.492 120.389 119.950 -0.088 0.000 2.452 192 F HA 0.706 5.239 4.527 0.009 0.000 0.353 192 F C 0.130 175.860 175.800 -0.116 0.000 1.089 192 F CA -1.295 56.641 58.000 -0.107 0.000 1.080 192 F CB 0.982 39.886 39.000 -0.161 0.000 1.399 192 F HN 0.071 nan 8.300 nan 0.000 0.492 193 R N 1.397 122.004 120.500 0.177 0.000 2.393 193 R HA 0.295 4.638 4.340 0.004 0.000 0.315 193 R C -0.992 175.301 176.300 -0.012 0.000 0.952 193 R CA -0.754 55.358 56.100 0.019 0.000 0.842 193 R CB 1.715 32.029 30.300 0.023 0.000 1.163 193 R HN 0.827 nan 8.270 nan 0.000 0.450 194 Q N 0.644 120.400 119.800 -0.074 0.000 2.492 194 Q HA -0.007 4.336 4.340 0.004 0.000 0.238 194 Q C 0.550 176.415 176.000 -0.225 0.000 1.045 194 Q CA 0.318 55.976 55.803 -0.241 0.000 0.934 194 Q CB 0.699 29.371 28.738 -0.110 0.000 1.276 194 Q HN 0.580 nan 8.270 nan 0.000 0.521 195 W N 0.653 121.962 121.300 0.015 0.000 2.468 195 W HA -0.140 4.520 4.660 -0.000 0.000 0.262 195 W C 1.580 178.088 176.519 -0.018 0.000 1.241 195 W CA 0.439 57.771 57.345 -0.022 0.000 1.232 195 W CB -0.132 29.282 29.460 -0.076 0.000 1.124 195 W HN 0.673 nan 8.180 nan 0.000 0.597 196 N N 0.574 119.352 118.700 0.131 0.000 2.383 196 N HA 0.077 4.820 4.740 0.004 0.000 0.192 196 N C 1.309 176.845 175.510 0.043 0.000 1.141 196 N CA 0.919 54.012 53.050 0.070 0.000 0.851 196 N CB -0.264 38.241 38.487 0.030 0.000 0.976 196 N HN 0.125 nan 8.380 nan 0.000 0.465 197 G N 0.290 109.115 108.800 0.042 0.000 2.160 197 G HA2 -0.324 3.638 3.960 0.004 0.000 0.244 197 G HA3 -0.324 3.638 3.960 0.004 0.000 0.244 197 G C -0.316 174.575 174.900 -0.014 0.000 1.022 197 G CA 0.348 45.463 45.100 0.024 0.000 0.741 197 G HN 0.641 nan 8.290 nan 0.000 0.508 198 K N 0.823 121.198 120.400 -0.042 0.000 2.293 198 K HA 0.468 4.791 4.320 0.004 0.000 0.267 198 K C 0.563 177.082 176.600 -0.134 0.000 1.010 198 K CA -0.649 55.596 56.287 -0.072 0.000 0.875 198 K CB 0.586 33.047 32.500 -0.064 0.000 1.106 198 K HN 0.306 nan 8.250 nan 0.000 0.450 199 E N 3.046 123.162 120.200 -0.141 0.000 2.452 199 E HA -0.045 4.308 4.350 0.004 0.000 0.261 199 E C -0.296 176.106 176.600 -0.329 0.000 0.987 199 E CA 0.597 56.866 56.400 -0.219 0.000 0.926 199 E CB 0.831 30.442 29.700 -0.149 0.000 0.934 199 E HN 0.419 nan 8.360 nan 0.000 0.452 200 R N 1.250 121.385 120.500 -0.609 0.000 2.817 200 R HA 0.367 4.709 4.340 0.004 0.000 0.268 200 R C -1.422 174.391 176.300 -0.812 0.000 1.027 200 R CA -0.584 55.080 56.100 -0.727 0.000 0.928 200 R CB 1.994 31.783 30.300 -0.851 0.000 1.228 200 R HN 0.401 nan 8.270 nan 0.000 0.469 201 S N 1.270 116.696 115.700 -0.457 0.000 2.454 201 S HA 0.267 4.739 4.470 0.004 0.000 0.306 201 S C 0.823 175.408 174.600 -0.026 0.000 1.100 201 S CA -0.774 57.318 58.200 -0.179 0.000 1.087 201 S CB 1.243 64.424 63.200 -0.032 0.000 1.019 201 S HN 0.591 nan 8.310 nan 0.000 0.480 202 I N 5.394 125.987 120.570 0.039 0.000 2.361 202 I HA -0.006 4.166 4.170 0.004 0.000 0.251 202 I C -0.266 175.671 176.117 -0.300 0.000 1.133 202 I CA 1.264 62.510 61.300 -0.091 0.000 1.413 202 I CB -0.021 37.788 38.000 -0.319 0.000 1.073 202 I HN 0.664 nan 8.210 nan 0.000 0.424 203 Y N -0.531 119.715 120.300 -0.089 0.000 2.346 203 Y HA 0.142 4.696 4.550 0.007 0.000 0.330 203 Y C 1.070 176.831 175.900 -0.231 0.000 1.178 203 Y CA -0.215 57.818 58.100 -0.112 0.000 1.331 203 Y CB 0.113 38.565 38.460 -0.014 0.000 1.253 203 Y HN -0.052 nan 8.280 nan 0.000 0.529 204 F N -0.127 119.747 119.950 -0.127 0.000 2.075 204 F HA -0.124 4.407 4.527 0.005 0.000 0.297 204 F C 0.948 176.545 175.800 -0.338 0.000 1.113 204 F CA 1.438 59.147 58.000 -0.484 0.000 1.218 204 F CB 0.040 38.141 39.000 -1.498 0.000 0.984 204 F HN 0.384 nan 8.300 nan 0.000 0.472 205 Q N -0.257 119.505 119.800 -0.064 0.000 2.379 205 Q HA 0.295 4.637 4.340 0.004 0.000 0.278 205 Q C -2.525 173.556 176.000 0.136 0.000 1.068 205 Q CA -1.993 53.780 55.803 -0.049 0.000 0.816 205 Q CB 2.402 30.861 28.738 -0.464 0.000 1.387 205 Q HN -0.101 nan 8.270 nan 0.000 0.413 206 P HA 0.092 nan 4.420 nan 0.000 0.271 206 P C -2.141 175.320 177.300 0.268 0.000 1.244 206 P CA -0.957 62.213 63.100 0.117 0.000 0.793 206 P CB 0.251 32.001 31.700 0.083 0.000 0.984 207 P HA -0.137 nan 4.420 nan 0.000 0.218 207 P C 1.555 179.054 177.300 0.331 0.000 1.148 207 P CA 1.657 64.917 63.100 0.266 0.000 0.822 207 P CB -0.409 31.335 31.700 0.074 0.000 0.784 208 S N -2.019 113.801 115.700 0.201 0.000 2.603 208 S HA -0.090 4.383 4.470 0.004 0.000 0.229 208 S C 1.626 176.303 174.600 0.128 0.000 0.972 208 S CA 0.029 58.312 58.200 0.139 0.000 0.935 208 S CB -1.639 61.607 63.200 0.077 0.000 0.769 208 S HN 0.085 nan 8.310 nan 0.000 0.536 209 F N 1.686 121.637 119.950 0.002 0.000 2.259 209 F HA 0.256 4.787 4.527 0.006 0.000 0.298 209 F C 0.132 175.784 175.800 -0.246 0.000 1.088 209 F CA 0.071 57.950 58.000 -0.201 0.000 1.358 209 F CB 0.085 38.828 39.000 -0.427 0.000 1.040 209 F HN 0.139 nan 8.300 nan 0.000 0.505 210 Y N 0.319 120.749 120.300 0.217 0.000 2.361 210 Y HA 0.431 4.983 4.550 0.004 0.000 0.332 210 Y C 0.401 176.328 175.900 0.044 0.000 1.101 210 Y CA -1.432 56.760 58.100 0.154 0.000 1.137 210 Y CB 0.856 39.454 38.460 0.230 0.000 1.207 210 Y HN -0.129 nan 8.280 nan 0.000 0.463 211 V N 0.023 120.036 119.914 0.165 0.000 3.336 211 V HA 0.681 4.803 4.120 0.004 0.000 0.304 211 V C 0.248 176.424 176.094 0.136 0.000 1.073 211 V CA -0.495 61.868 62.300 0.106 0.000 1.074 211 V CB 1.371 33.224 31.823 0.050 0.000 1.161 211 V HN 0.832 nan 8.190 nan 0.000 0.460 212 S N 1.066 116.819 115.700 0.088 0.000 2.767 212 S HA 0.763 5.235 4.470 0.004 0.000 0.300 212 S C 1.040 175.677 174.600 0.062 0.000 1.123 212 S CA -0.213 58.031 58.200 0.073 0.000 0.992 212 S CB 1.405 64.638 63.200 0.054 0.000 1.138 212 S HN 1.756 nan 8.310 nan 0.000 0.550 213 A N 0.029 122.881 122.820 0.053 0.000 2.016 213 A HA 0.085 4.407 4.320 0.004 0.000 0.217 213 A C 2.104 179.715 177.584 0.045 0.000 1.162 213 A CA 1.147 53.215 52.037 0.051 0.000 0.662 213 A CB -0.988 18.040 19.000 0.046 0.000 0.812 213 A HN 0.735 nan 8.150 nan 0.000 0.450 214 Q N 0.705 120.529 119.800 0.040 0.000 2.119 214 Q HA -0.118 4.225 4.340 0.004 0.000 0.201 214 Q C 1.366 177.387 176.000 0.036 0.000 0.972 214 Q CA 1.936 57.760 55.803 0.036 0.000 0.847 214 Q CB -0.197 28.559 28.738 0.030 0.000 0.903 214 Q HN 0.718 nan 8.270 nan 0.000 0.433 215 D N -0.425 119.997 120.400 0.037 0.000 2.103 215 D HA -0.148 4.494 4.640 0.004 0.000 0.199 215 D C 1.918 178.241 176.300 0.038 0.000 0.978 215 D CA 0.700 54.720 54.000 0.034 0.000 0.829 215 D CB -0.250 40.570 40.800 0.033 0.000 0.981 215 D HN 0.179 nan 8.370 nan 0.000 0.464 216 L N 1.771 123.022 121.223 0.046 0.000 2.011 216 L HA -0.204 4.138 4.340 0.004 0.000 0.225 216 L C -0.937 175.964 176.870 0.051 0.000 1.084 216 L CA 2.326 57.197 54.840 0.051 0.000 0.791 216 L CB -1.538 40.557 42.059 0.061 0.000 0.898 216 L HN -0.014 nan 8.230 nan 0.000 0.440 217 P HA -0.109 nan 4.420 nan 0.000 0.224 217 P C 0.498 177.829 177.300 0.052 0.000 1.142 217 P CA 1.574 64.711 63.100 0.062 0.000 0.778 217 P CB -0.080 31.659 31.700 0.064 0.000 0.764 218 N N -2.020 116.704 118.700 0.040 0.000 2.380 218 N HA 0.084 4.826 4.740 0.004 0.000 0.227 218 N C 0.680 176.204 175.510 0.023 0.000 1.139 218 N CA -0.294 52.775 53.050 0.031 0.000 0.843 218 N CB 0.468 38.971 38.487 0.027 0.000 1.327 218 N HN 0.136 nan 8.380 nan 0.000 0.470 219 I N 2.714 123.297 120.570 0.021 0.000 2.815 219 I HA -0.091 4.082 4.170 0.004 0.000 0.291 219 I C 0.510 176.630 176.117 0.006 0.000 1.209 219 I CA 0.084 61.391 61.300 0.012 0.000 1.431 219 I CB 0.704 38.710 38.000 0.009 0.000 1.351 219 I HN 0.061 nan 8.210 nan 0.000 0.585 220 E N 6.241 126.441 120.200 -0.001 0.000 2.652 220 E HA -0.169 4.184 4.350 0.004 0.000 0.255 220 E C 0.174 176.766 176.600 -0.014 0.000 0.952 220 E CA 0.582 56.979 56.400 -0.006 0.000 0.947 220 E CB 0.095 29.789 29.700 -0.010 0.000 0.912 220 E HN 0.644 nan 8.360 nan 0.000 0.489 221 N N 2.293 120.987 118.700 -0.010 0.000 2.741 221 N HA -0.246 4.496 4.740 0.004 0.000 0.250 221 N C 0.396 175.892 175.510 -0.022 0.000 1.115 221 N CA 0.995 54.034 53.050 -0.018 0.000 0.724 221 N CB -1.654 36.813 38.487 -0.033 0.000 1.090 221 N HN 0.881 nan 8.380 nan 0.000 0.558 222 G N -1.163 107.634 108.800 -0.005 0.000 2.622 222 G HA2 0.203 4.165 3.960 0.004 0.000 0.307 222 G HA3 0.203 4.165 3.960 0.004 0.000 0.307 222 G C 0.572 175.460 174.900 -0.021 0.000 1.226 222 G CA 1.134 46.235 45.100 0.003 0.000 0.997 222 G HN 1.644 nan 8.290 nan 0.000 0.551 223 G N -3.736 105.045 108.800 -0.031 0.000 2.347 223 G HA2 0.475 4.437 3.960 0.004 0.000 0.341 223 G HA3 0.475 4.437 3.960 0.004 0.000 0.341 223 G C -0.891 174.002 174.900 -0.011 0.000 1.287 223 G CA 0.351 45.413 45.100 -0.065 0.000 0.984 223 G HN 1.928 nan 8.290 nan 0.000 0.526 224 V N 0.677 120.598 119.914 0.012 0.000 2.333 224 V HA 0.710 4.833 4.120 0.004 0.000 0.274 224 V C 0.899 177.177 176.094 0.306 0.000 1.028 224 V CA 0.111 62.513 62.300 0.170 0.000 0.851 224 V CB 0.431 32.433 31.823 0.299 0.000 1.000 224 V HN 1.794 nan 8.190 nan 0.000 0.456 225 A N 4.341 127.294 122.820 0.222 0.000 2.294 225 A HA 0.896 5.219 4.320 0.004 0.000 0.330 225 A C -0.583 177.096 177.584 0.158 0.000 1.133 225 A CA -0.714 51.441 52.037 0.196 0.000 0.836 225 A CB 1.917 20.987 19.000 0.118 0.000 1.190 225 A HN 1.073 nan 8.150 nan 0.000 0.492 226 V N 2.706 122.662 119.914 0.070 0.000 2.569 226 V HA 0.547 4.669 4.120 0.004 0.000 0.301 226 V C -1.416 174.668 176.094 -0.017 0.000 1.044 226 V CA -0.485 61.803 62.300 -0.020 0.000 0.874 226 V CB 1.432 33.094 31.823 -0.268 0.000 1.002 226 V HN 0.819 nan 8.190 nan 0.000 0.424 227 L N 7.349 128.578 121.223 0.010 0.000 2.313 227 L HA 0.590 4.933 4.340 0.004 0.000 0.273 227 L C 0.369 177.253 176.870 0.023 0.000 1.028 227 L CA -0.128 54.725 54.840 0.021 0.000 0.871 227 L CB 1.669 43.751 42.059 0.037 0.000 1.242 227 L HN 0.891 nan 8.230 nan 0.000 0.434 228 T N -0.430 114.134 114.554 0.016 0.000 2.902 228 T HA 0.446 4.799 4.350 0.004 0.000 0.280 228 T C 1.080 175.803 174.700 0.037 0.000 0.992 228 T CA -0.030 62.087 62.100 0.029 0.000 1.015 228 T CB 1.556 70.437 68.868 0.023 0.000 1.044 228 T HN 0.762 nan 8.240 nan 0.000 0.520 229 G N 1.284 110.112 108.800 0.048 0.000 2.341 229 G HA2 -0.207 3.756 3.960 0.004 0.000 0.292 229 G HA3 -0.207 3.756 3.960 0.004 0.000 0.292 229 G C -0.151 174.776 174.900 0.045 0.000 1.021 229 G CA 0.052 45.180 45.100 0.047 0.000 0.905 229 G HN 0.688 nan 8.290 nan 0.000 0.508 230 K N -0.427 120.001 120.400 0.048 0.000 2.464 230 K HA 0.541 4.864 4.320 0.004 0.000 0.253 230 K C -0.428 176.206 176.600 0.055 0.000 0.933 230 K CA -0.855 55.461 56.287 0.049 0.000 0.801 230 K CB 2.477 35.005 32.500 0.047 0.000 1.271 230 K HN 0.232 nan 8.250 nan 0.000 0.430 231 K N 1.910 122.345 120.400 0.058 0.000 2.345 231 K HA 0.331 4.654 4.320 0.004 0.000 0.255 231 K C -0.848 175.795 176.600 0.073 0.000 0.934 231 K CA -0.684 55.641 56.287 0.064 0.000 0.801 231 K CB 1.777 34.315 32.500 0.063 0.000 1.137 231 K HN 0.272 nan 8.250 nan 0.000 0.424 232 V N 5.336 125.297 119.914 0.078 0.000 2.427 232 V HA 0.034 4.156 4.120 0.004 0.000 0.268 232 V C 0.980 177.135 176.094 0.102 0.000 1.046 232 V CA -0.146 62.210 62.300 0.093 0.000 0.970 232 V CB 0.930 32.806 31.823 0.088 0.000 1.001 232 V HN 0.711 nan 8.190 nan 0.000 0.476 233 V N 1.715 121.702 119.914 0.121 0.000 3.528 233 V HA 0.443 4.566 4.120 0.004 0.000 0.294 233 V C 0.249 176.453 176.094 0.183 0.000 1.404 233 V CA 0.265 62.641 62.300 0.125 0.000 1.065 233 V CB -0.728 31.158 31.823 0.104 0.000 0.904 233 V HN 0.951 nan 8.190 nan 0.000 0.435 234 H N -0.267 118.844 119.070 0.069 0.000 3.112 234 H HA 0.661 5.219 4.556 0.004 0.000 0.347 234 H C -2.108 173.271 175.328 0.084 0.000 1.188 234 H CA -0.654 55.435 56.048 0.069 0.000 1.240 234 H CB 2.008 31.802 29.762 0.054 0.000 1.920 234 H HN 0.192 nan 8.280 nan 0.000 0.535 235 L N 4.346 125.273 121.223 -0.493 0.000 2.404 235 L HA 0.397 4.740 4.340 0.004 0.000 0.272 235 L C -1.371 175.331 176.870 -0.280 0.000 0.980 235 L CA -0.435 54.288 54.840 -0.196 0.000 0.836 235 L CB 1.550 43.589 42.059 -0.033 0.000 1.238 235 L HN 0.781 nan 8.230 nan 0.000 0.408 236 D N 4.104 124.483 120.400 -0.035 0.000 2.412 236 D HA 0.191 4.834 4.640 0.004 0.000 0.224 236 D C 0.871 177.183 176.300 0.019 0.000 1.093 236 D CA -0.133 53.880 54.000 0.021 0.000 0.850 236 D CB 1.817 42.696 40.800 0.132 0.000 1.046 236 D HN 0.426 nan 8.370 nan 0.000 0.507 237 V N 5.342 125.272 119.914 0.026 0.000 2.244 237 V HA -0.187 3.936 4.120 0.004 0.000 0.244 237 V C 2.610 178.711 176.094 0.012 0.000 1.042 237 V CA 1.395 63.731 62.300 0.060 0.000 1.006 237 V CB -0.308 31.541 31.823 0.043 0.000 0.641 237 V HN 0.557 nan 8.190 nan 0.000 0.446 238 R N 0.076 120.571 120.500 -0.007 0.000 2.081 238 R HA -0.125 4.217 4.340 0.004 0.000 0.235 238 R C 2.450 178.711 176.300 -0.064 0.000 1.131 238 R CA 1.489 57.574 56.100 -0.025 0.000 0.960 238 R CB -0.946 29.346 30.300 -0.014 0.000 0.856 238 R HN 0.608 nan 8.270 nan 0.000 0.436 239 G N 1.047 109.806 108.800 -0.069 0.000 2.485 239 G HA2 -0.290 3.672 3.960 0.004 0.000 0.221 239 G HA3 -0.290 3.672 3.960 0.004 0.000 0.221 239 G C 0.377 175.127 174.900 -0.251 0.000 1.115 239 G CA 0.816 45.850 45.100 -0.110 0.000 0.751 239 G HN 0.404 nan 8.290 nan 0.000 0.567 240 N N -0.985 117.474 118.700 -0.401 0.000 2.758 240 N HA -0.147 4.595 4.740 0.004 0.000 0.248 240 N C 0.021 174.640 175.510 -1.485 0.000 1.076 240 N CA 1.664 54.057 53.050 -1.095 0.000 0.696 240 N CB -1.467 36.606 38.487 -0.690 0.000 0.979 240 N HN 0.730 nan 8.380 nan 0.000 0.550 241 M N -2.991 116.180 119.600 -0.716 0.000 2.569 241 M HA 0.769 5.251 4.480 0.004 0.000 0.279 241 M C -0.302 176.029 176.300 0.050 0.000 1.253 241 M CA -1.081 54.055 55.300 -0.274 0.000 0.867 241 M CB 2.291 34.814 32.600 -0.128 0.000 1.727 241 M HN -0.095 nan 8.290 nan 0.000 0.467 242 V N -1.343 118.668 119.914 0.162 0.000 3.155 242 V HA 0.856 4.978 4.120 0.004 0.000 0.313 242 V C -1.058 175.145 176.094 0.182 0.000 1.162 242 V CA -0.786 61.645 62.300 0.218 0.000 1.048 242 V CB 2.345 34.305 31.823 0.227 0.000 1.092 242 V HN 0.992 nan 8.190 nan 0.000 0.447 243 K N 1.457 121.979 120.400 0.204 0.000 2.427 243 K HA 0.748 5.070 4.320 0.004 0.000 0.252 243 K C -1.315 175.357 176.600 0.120 0.000 0.931 243 K CA -0.583 55.783 56.287 0.132 0.000 0.793 243 K CB 2.220 34.766 32.500 0.076 0.000 1.211 243 K HN 0.718 nan 8.250 nan 0.000 0.426 244 L N 1.702 122.976 121.223 0.085 0.000 2.358 244 L HA 0.320 4.662 4.340 0.004 0.000 0.268 244 L C 1.410 178.317 176.870 0.062 0.000 1.032 244 L CA -0.799 54.086 54.840 0.076 0.000 0.805 244 L CB 0.991 43.089 42.059 0.065 0.000 1.253 244 L HN 0.762 nan 8.230 nan 0.000 0.452 245 N N 0.125 118.861 118.700 0.059 0.000 2.184 245 N HA -0.282 4.461 4.740 0.004 0.000 0.190 245 N C 0.805 176.338 175.510 0.039 0.000 1.011 245 N CA 1.639 54.719 53.050 0.050 0.000 0.867 245 N CB -0.399 38.117 38.487 0.048 0.000 0.993 245 N HN 0.794 nan 8.380 nan 0.000 0.433 246 D N -1.659 118.764 120.400 0.038 0.000 2.319 246 D HA 0.139 4.781 4.640 0.004 0.000 0.230 246 D C 1.312 177.627 176.300 0.025 0.000 1.094 246 D CA 0.261 54.279 54.000 0.030 0.000 0.856 246 D CB -0.486 40.333 40.800 0.031 0.000 0.915 246 D HN 0.466 nan 8.370 nan 0.000 0.517 247 G N 0.439 109.254 108.800 0.025 0.000 2.184 247 G HA2 -0.310 3.653 3.960 0.004 0.000 0.264 247 G HA3 -0.310 3.653 3.960 0.004 0.000 0.264 247 G C 0.374 175.285 174.900 0.018 0.000 0.975 247 G CA 0.571 45.679 45.100 0.015 0.000 0.642 247 G HN 0.872 nan 8.290 nan 0.000 0.536 248 S N -0.347 115.370 115.700 0.029 0.000 2.523 248 S HA 0.584 5.057 4.470 0.004 0.000 0.275 248 S C -0.005 174.620 174.600 0.042 0.000 1.281 248 S CA 0.315 58.535 58.200 0.032 0.000 1.050 248 S CB 1.829 65.051 63.200 0.036 0.000 0.937 248 S HN 0.874 nan 8.310 nan 0.000 0.492 249 Q N 3.186 123.010 119.800 0.039 0.000 2.271 249 Q HA 0.583 4.926 4.340 0.004 0.000 0.258 249 Q C -1.354 174.680 176.000 0.058 0.000 0.936 249 Q CA -0.668 55.164 55.803 0.047 0.000 0.909 249 Q CB 0.859 29.614 28.738 0.029 0.000 1.253 249 Q HN 0.840 nan 8.270 nan 0.000 0.440 250 I N 3.584 124.199 120.570 0.076 0.000 2.406 250 I HA 0.255 4.428 4.170 0.004 0.000 0.290 250 I C -0.137 176.027 176.117 0.078 0.000 0.999 250 I CA -0.783 60.567 61.300 0.083 0.000 1.124 250 I CB 2.151 40.211 38.000 0.100 0.000 1.289 250 I HN 0.733 nan 8.210 nan 0.000 0.441 251 T N 3.609 118.207 114.554 0.073 0.000 2.845 251 T HA 0.605 4.957 4.350 0.004 0.000 0.288 251 T C -0.328 174.388 174.700 0.026 0.000 0.980 251 T CA -0.513 61.610 62.100 0.039 0.000 1.071 251 T CB 1.008 69.954 68.868 0.130 0.000 0.941 251 T HN 0.349 nan 8.240 nan 0.000 0.487 252 F N 0.527 120.477 119.950 0.001 0.000 2.697 252 F HA 0.820 5.350 4.527 0.005 0.000 0.386 252 F C 0.826 176.616 175.800 -0.017 0.000 1.154 252 F CA -1.602 56.322 58.000 -0.125 0.000 1.108 252 F CB 0.925 39.877 39.000 -0.080 0.000 1.429 252 F HN 0.588 nan 8.300 nan 0.000 0.509 253 E N -1.153 119.276 120.200 0.381 0.000 2.717 253 E HA 0.232 4.585 4.350 0.004 0.000 0.204 253 E C -0.767 175.985 176.600 0.252 0.000 0.911 253 E CA -0.100 56.444 56.400 0.239 0.000 1.370 253 E CB 0.672 30.391 29.700 0.031 0.000 1.315 253 E HN 0.231 nan 8.360 nan 0.000 0.643 254 K N 0.810 121.224 120.400 0.023 0.000 2.471 254 K HA 0.400 4.722 4.320 0.004 0.000 0.252 254 K C -1.170 175.287 176.600 -0.239 0.000 0.938 254 K CA -0.535 55.743 56.287 -0.015 0.000 0.796 254 K CB 2.011 34.434 32.500 -0.128 0.000 1.161 254 K HN 0.069 nan 8.250 nan 0.000 0.425 255 C N 3.693 122.768 119.300 -0.376 0.000 2.493 255 C HA 0.752 5.215 4.460 0.004 0.000 0.326 255 C C -0.926 174.004 174.990 -0.098 0.000 1.200 255 C CA -0.827 57.857 59.018 -0.558 0.000 1.739 255 C CB 0.483 27.433 27.740 -1.316 0.000 2.300 255 C HN 0.820 nan 8.230 nan 0.000 0.500 256 L N 5.977 127.138 121.223 -0.103 0.000 2.386 256 L HA 0.724 5.067 4.340 0.004 0.000 0.271 256 L C -0.977 175.828 176.870 -0.109 0.000 0.993 256 L CA -0.255 54.570 54.840 -0.026 0.000 0.819 256 L CB 1.530 43.574 42.059 -0.025 0.000 1.294 256 L HN 0.667 nan 8.230 nan 0.000 0.414 257 I N 5.258 125.737 120.570 -0.152 0.000 2.307 257 I HA 0.567 4.740 4.170 0.004 0.000 0.289 257 I C -0.095 175.928 176.117 -0.157 0.000 1.021 257 I CA -0.401 60.759 61.300 -0.234 0.000 1.224 257 I CB 1.471 39.151 38.000 -0.534 0.000 1.376 257 I HN 0.815 nan 8.210 nan 0.000 0.470 258 A N 3.784 126.557 122.820 -0.078 0.000 3.216 258 A HA 0.361 4.683 4.320 0.004 0.000 0.321 258 A C 0.710 178.304 177.584 0.017 0.000 1.042 258 A CA -0.431 51.592 52.037 -0.023 0.000 0.838 258 A CB -0.080 18.907 19.000 -0.022 0.000 1.136 258 A HN 0.744 nan 8.150 nan 0.000 0.483 259 T N -2.033 112.550 114.554 0.049 0.000 3.107 259 T HA 0.433 4.786 4.350 0.004 0.000 0.249 259 T C 1.377 176.132 174.700 0.091 0.000 1.096 259 T CA 0.990 63.139 62.100 0.083 0.000 1.012 259 T CB -0.267 68.684 68.868 0.137 0.000 0.977 259 T HN 2.043 nan 8.240 nan 0.000 0.527 260 G N 0.848 109.703 108.800 0.091 0.000 2.581 260 G HA2 0.166 4.128 3.960 0.004 0.000 0.291 260 G HA3 0.166 4.128 3.960 0.004 0.000 0.291 260 G C 0.172 175.132 174.900 0.099 0.000 1.277 260 G CA -0.155 44.998 45.100 0.089 0.000 0.959 260 G HN 1.296 nan 8.290 nan 0.000 0.554 261 G N -2.962 105.885 108.800 0.078 0.000 2.949 261 G HA2 0.732 4.695 3.960 0.004 0.000 0.285 261 G HA3 0.732 4.695 3.960 0.004 0.000 0.285 261 G C -1.010 173.926 174.900 0.060 0.000 1.395 261 G CA 0.680 45.821 45.100 0.069 0.000 0.901 261 G HN 1.107 nan 8.290 nan 0.000 0.519 262 T N 2.221 116.807 114.554 0.053 0.000 2.807 262 T HA 0.563 4.915 4.350 0.004 0.000 0.279 262 T C -2.637 172.094 174.700 0.051 0.000 0.993 262 T CA -0.801 61.330 62.100 0.051 0.000 0.970 262 T CB 1.981 70.877 68.868 0.046 0.000 0.950 262 T HN 0.185 nan 8.240 nan 0.000 0.441 263 P HA 0.157 nan 4.420 nan 0.000 0.263 263 P C -0.159 177.173 177.300 0.053 0.000 1.195 263 P CA -0.253 62.885 63.100 0.065 0.000 0.762 263 P CB 0.362 32.114 31.700 0.086 0.000 0.799 264 R N 2.070 122.596 120.500 0.044 0.000 2.502 264 R HA 0.128 4.471 4.340 0.004 0.000 0.292 264 R C 0.531 176.852 176.300 0.035 0.000 0.998 264 R CA 0.234 56.353 56.100 0.033 0.000 1.056 264 R CB -0.046 30.268 30.300 0.024 0.000 0.939 264 R HN 0.538 nan 8.270 nan 0.000 0.411 265 S N 3.425 119.142 115.700 0.029 0.000 2.548 265 S HA 0.154 4.626 4.470 0.004 0.000 0.277 265 S C 0.030 174.641 174.600 0.018 0.000 1.315 265 S CA -0.970 57.245 58.200 0.026 0.000 1.050 265 S CB 1.083 64.297 63.200 0.024 0.000 0.918 265 S HN 0.457 nan 8.310 nan 0.000 0.497 266 L N 3.406 124.638 121.223 0.016 0.000 2.418 266 L HA 0.241 4.584 4.340 0.004 0.000 0.274 266 L C 1.477 178.350 176.870 0.005 0.000 1.135 266 L CA 0.463 55.309 54.840 0.010 0.000 0.870 266 L CB 0.765 42.829 42.059 0.008 0.000 1.154 266 L HN 0.963 nan 8.230 nan 0.000 0.462 267 S N 3.380 119.082 115.700 0.004 0.000 2.387 267 S HA -0.197 4.276 4.470 0.004 0.000 0.230 267 S C 1.945 176.545 174.600 -0.001 0.000 1.035 267 S CA 1.527 59.728 58.200 0.001 0.000 1.014 267 S CB -0.176 63.024 63.200 -0.000 0.000 0.836 267 S HN 0.909 nan 8.310 nan 0.000 0.466 268 A N 0.780 123.599 122.820 -0.003 0.000 1.986 268 A HA -0.079 4.243 4.320 0.004 0.000 0.220 268 A C 1.962 179.543 177.584 -0.007 0.000 1.171 268 A CA 1.632 53.666 52.037 -0.006 0.000 0.640 268 A CB -0.601 18.394 19.000 -0.009 0.000 0.811 268 A HN 0.663 nan 8.150 nan 0.000 0.451 269 I N -1.079 119.487 120.570 -0.006 0.000 2.703 269 I HA -0.072 4.101 4.170 0.004 0.000 0.259 269 I C 1.583 177.699 176.117 -0.002 0.000 1.151 269 I CA 0.856 62.152 61.300 -0.007 0.000 1.470 269 I CB -0.281 37.712 38.000 -0.011 0.000 1.112 269 I HN 0.139 nan 8.210 nan 0.000 0.437 270 D N 1.248 121.649 120.400 0.001 0.000 2.117 270 D HA -0.094 4.548 4.640 0.004 0.000 0.198 270 D C 2.109 178.411 176.300 0.003 0.000 0.982 270 D CA 1.084 55.087 54.000 0.004 0.000 0.828 270 D CB -0.091 40.713 40.800 0.006 0.000 0.967 270 D HN 0.181 nan 8.370 nan 0.000 0.464 271 R N 0.458 120.959 120.500 0.001 0.000 2.307 271 R HA 0.297 4.639 4.340 0.004 0.000 0.199 271 R C 0.723 177.023 176.300 -0.000 0.000 1.000 271 R CA 0.051 56.152 56.100 0.000 0.000 1.023 271 R CB 0.115 30.415 30.300 -0.001 0.000 0.908 271 R HN 0.073 nan 8.270 nan 0.000 0.473 272 A N 0.795 123.615 122.820 -0.001 0.000 2.249 272 A HA 0.547 4.870 4.320 0.004 0.000 0.281 272 A C 0.560 178.144 177.584 0.000 0.000 1.127 272 A CA -0.223 51.813 52.037 -0.002 0.000 0.833 272 A CB 0.059 19.056 19.000 -0.005 0.000 1.140 272 A HN 0.247 nan 8.150 nan 0.000 0.502 273 G N -1.964 106.836 108.800 0.000 0.000 2.614 273 G HA2 0.444 4.407 3.960 0.004 0.000 0.239 273 G HA3 0.444 4.407 3.960 0.004 0.000 0.239 273 G C 1.072 175.975 174.900 0.005 0.000 1.240 273 G CA 0.282 45.383 45.100 0.003 0.000 0.842 273 G HN 1.441 nan 8.290 nan 0.000 0.584 274 A N 0.086 122.911 122.820 0.008 0.000 2.019 274 A HA -0.046 4.276 4.320 0.004 0.000 0.219 274 A C 2.167 179.758 177.584 0.012 0.000 1.164 274 A CA 1.816 53.860 52.037 0.011 0.000 0.644 274 A CB -0.272 18.735 19.000 0.013 0.000 0.805 274 A HN 0.643 nan 8.150 nan 0.000 0.449 275 E N -0.007 120.199 120.200 0.010 0.000 2.031 275 E HA -0.151 4.202 4.350 0.004 0.000 0.193 275 E C 2.334 178.940 176.600 0.009 0.000 0.994 275 E CA 1.925 58.333 56.400 0.012 0.000 0.800 275 E CB -0.448 29.258 29.700 0.010 0.000 0.752 275 E HN 0.574 nan 8.360 nan 0.000 0.447 276 V N 0.442 120.357 119.914 0.002 0.000 2.515 276 V HA -0.192 3.930 4.120 0.004 0.000 0.250 276 V C 2.369 178.452 176.094 -0.017 0.000 1.058 276 V CA 2.105 64.399 62.300 -0.009 0.000 1.064 276 V CB -0.864 30.951 31.823 -0.013 0.000 0.675 276 V HN 0.189 nan 8.190 nan 0.000 0.461 277 K N 2.782 123.178 120.400 -0.006 0.000 2.283 277 K HA -0.121 4.202 4.320 0.004 0.000 0.202 277 K C 2.110 178.713 176.600 0.004 0.000 1.048 277 K CA 1.728 58.012 56.287 -0.004 0.000 0.948 277 K CB -0.521 31.983 32.500 0.006 0.000 0.742 277 K HN 0.655 nan 8.250 nan 0.000 0.458 278 S N 1.568 117.278 115.700 0.017 0.000 2.345 278 S HA -0.117 4.355 4.470 0.004 0.000 0.219 278 S C 1.758 176.395 174.600 0.062 0.000 1.031 278 S CA 0.506 58.732 58.200 0.043 0.000 0.984 278 S CB -0.395 62.833 63.200 0.047 0.000 0.874 278 S HN 0.425 nan 8.310 nan 0.000 0.451 279 R N 1.858 122.379 120.500 0.034 0.000 2.362 279 R HA 0.195 4.538 4.340 0.004 0.000 0.204 279 R C -0.361 175.686 176.300 -0.422 0.000 1.088 279 R CA 0.496 56.608 56.100 0.020 0.000 1.121 279 R CB -0.593 29.735 30.300 0.047 0.000 0.954 279 R HN 0.315 nan 8.270 nan 0.000 0.478 280 T N 0.721 115.135 114.554 -0.233 0.000 2.906 280 T HA 0.241 4.594 4.350 0.004 0.000 0.302 280 T C -0.133 174.535 174.700 -0.052 0.000 1.002 280 T CA -0.788 61.158 62.100 -0.257 0.000 0.988 280 T CB 1.787 70.576 68.868 -0.131 0.000 0.972 280 T HN 0.154 nan 8.240 nan 0.000 0.447 281 T N 1.224 115.799 114.554 0.034 0.000 2.950 281 T HA 0.823 5.176 4.350 0.004 0.000 0.288 281 T C -0.485 174.313 174.700 0.164 0.000 1.035 281 T CA -1.053 61.145 62.100 0.163 0.000 1.028 281 T CB 0.908 69.949 68.868 0.289 0.000 1.109 281 T HN 0.335 nan 8.240 nan 0.000 0.514 282 L N 1.327 122.655 121.223 0.175 0.000 2.343 282 L HA 0.513 4.856 4.340 0.004 0.000 0.278 282 L C -0.716 176.295 176.870 0.235 0.000 0.996 282 L CA -0.861 54.085 54.840 0.177 0.000 0.831 282 L CB 1.061 43.190 42.059 0.116 0.000 1.232 282 L HN 0.580 nan 8.230 nan 0.000 0.413 283 F N 3.780 123.800 119.950 0.116 0.000 2.472 283 F HA 0.444 4.987 4.527 0.027 0.000 0.364 283 F C 0.881 176.760 175.800 0.132 0.000 1.090 283 F CA 0.479 58.566 58.000 0.145 0.000 1.188 283 F CB 0.492 39.582 39.000 0.150 0.000 1.105 283 F HN 0.610 nan 8.300 nan 0.000 0.536 284 R N 2.398 122.743 120.500 -0.258 0.000 5.145 284 R HA 0.153 4.495 4.340 0.004 0.000 0.050 284 R C -0.494 175.709 176.300 -0.162 0.000 0.753 284 R CA -0.350 55.663 56.100 -0.145 0.000 1.635 284 R CB 0.034 30.333 30.300 -0.001 0.000 1.308 284 R HN 0.450 nan 8.270 nan 0.000 0.414 285 K N 1.466 121.829 120.400 -0.062 0.000 2.319 285 K HA 0.188 4.510 4.320 0.004 0.000 0.265 285 K C 1.002 177.601 176.600 -0.002 0.000 1.000 285 K CA 0.096 56.422 56.287 0.065 0.000 0.943 285 K CB 0.544 33.097 32.500 0.088 0.000 0.950 285 K HN 0.181 nan 8.250 nan 0.000 0.485 286 I N 1.827 122.417 120.570 0.033 0.000 2.143 286 I HA -0.355 3.817 4.170 0.004 0.000 0.245 286 I C 2.327 178.452 176.117 0.014 0.000 1.068 286 I CA 1.928 63.177 61.300 -0.085 0.000 1.326 286 I CB -0.716 37.088 38.000 -0.327 0.000 1.028 286 I HN 1.032 nan 8.210 nan 0.000 0.412 287 G N 0.694 109.502 108.800 0.012 0.000 2.624 287 G HA2 -0.341 3.622 3.960 0.004 0.000 0.221 287 G HA3 -0.341 3.622 3.960 0.004 0.000 0.221 287 G C 1.234 176.162 174.900 0.047 0.000 1.169 287 G CA 1.561 46.677 45.100 0.028 0.000 0.771 287 G HN 0.388 nan 8.290 nan 0.000 0.598 288 D N -0.298 120.128 120.400 0.044 0.000 2.219 288 D HA -0.074 4.568 4.640 0.004 0.000 0.205 288 D C 1.969 178.421 176.300 0.252 0.000 0.970 288 D CA 0.526 54.588 54.000 0.104 0.000 0.851 288 D CB -0.248 40.563 40.800 0.018 0.000 0.943 288 D HN 0.448 nan 8.370 nan 0.000 0.488 289 F N 2.208 122.166 119.950 0.014 0.000 2.060 289 F HA -0.155 4.370 4.527 -0.003 0.000 0.295 289 F C 2.506 178.365 175.800 0.098 0.000 1.120 289 F CA 1.268 59.394 58.000 0.211 0.000 1.205 289 F CB 0.103 39.132 39.000 0.048 0.000 0.986 289 F HN -0.261 nan 8.300 nan 0.000 0.470 290 R N 0.594 120.954 120.500 -0.232 0.000 2.096 290 R HA -0.214 4.129 4.340 0.004 0.000 0.240 290 R C 2.410 178.573 176.300 -0.229 0.000 1.139 290 R CA 1.400 57.288 56.100 -0.354 0.000 0.952 290 R CB -1.118 29.087 30.300 -0.157 0.000 0.854 290 R HN 0.466 nan 8.270 nan 0.000 0.436 291 A N 1.249 124.027 122.820 -0.071 0.000 1.877 291 A HA -0.168 4.155 4.320 0.004 0.000 0.216 291 A C 2.132 179.704 177.584 -0.020 0.000 1.186 291 A CA 1.160 53.184 52.037 -0.023 0.000 0.620 291 A CB -0.472 18.557 19.000 0.048 0.000 0.822 291 A HN 0.222 nan 8.150 nan 0.000 0.443 292 L N -0.450 120.828 121.223 0.093 0.000 2.093 292 L HA -0.086 4.256 4.340 0.004 0.000 0.208 292 L C 2.284 179.223 176.870 0.115 0.000 1.085 292 L CA 2.122 57.070 54.840 0.180 0.000 0.755 292 L CB -0.448 41.903 42.059 0.486 0.000 0.904 292 L HN 0.435 nan 8.230 nan 0.000 0.435 293 E N -0.046 120.060 120.200 -0.156 0.000 2.150 293 E HA -0.266 4.087 4.350 0.004 0.000 0.193 293 E C 2.137 178.615 176.600 -0.202 0.000 0.985 293 E CA 0.931 57.117 56.400 -0.357 0.000 0.814 293 E CB 0.032 29.213 29.700 -0.866 0.000 0.752 293 E HN 0.518 nan 8.360 nan 0.000 0.466 294 K N 0.345 120.638 120.400 -0.178 0.000 2.057 294 K HA -0.112 4.211 4.320 0.004 0.000 0.207 294 K C 2.231 178.777 176.600 -0.090 0.000 1.049 294 K CA 1.098 57.312 56.287 -0.123 0.000 0.931 294 K CB -0.086 32.351 32.500 -0.106 0.000 0.714 294 K HN 0.092 nan 8.250 nan 0.000 0.440 295 I N 1.180 121.692 120.570 -0.098 0.000 2.500 295 I HA -0.184 3.988 4.170 0.004 0.000 0.252 295 I C 1.942 178.026 176.117 -0.055 0.000 1.142 295 I CA 0.890 62.120 61.300 -0.117 0.000 1.451 295 I CB -0.046 37.789 38.000 -0.276 0.000 1.093 295 I HN 0.203 nan 8.210 nan 0.000 0.430 296 S N 0.513 116.213 115.700 0.001 0.000 2.595 296 S HA -0.053 4.420 4.470 0.004 0.000 0.235 296 S C 1.648 176.262 174.600 0.023 0.000 0.974 296 S CA 0.608 58.839 58.200 0.052 0.000 0.942 296 S CB -0.314 62.994 63.200 0.180 0.000 0.766 296 S HN 0.433 nan 8.310 nan 0.000 0.536 297 R N -0.405 120.090 120.500 -0.009 0.000 2.509 297 R HA 0.355 4.698 4.340 0.004 0.000 0.297 297 R C 1.493 177.783 176.300 -0.017 0.000 0.951 297 R CA 0.181 56.272 56.100 -0.014 0.000 1.103 297 R CB 0.377 30.661 30.300 -0.027 0.000 1.283 297 R HN 0.431 nan 8.270 nan 0.000 0.534 298 E N -0.036 120.150 120.200 -0.023 0.000 2.330 298 E HA 0.038 4.391 4.350 0.004 0.000 0.200 298 E C 0.442 177.036 176.600 -0.011 0.000 0.922 298 E CA 0.285 56.673 56.400 -0.020 0.000 0.935 298 E CB 0.961 30.643 29.700 -0.029 0.000 0.917 298 E HN 0.060 nan 8.360 nan 0.000 0.491 299 V N -0.965 118.944 119.914 -0.009 0.000 3.193 299 V HA 0.389 4.512 4.120 0.004 0.000 0.320 299 V C 0.577 176.675 176.094 0.006 0.000 1.112 299 V CA -0.789 61.513 62.300 0.003 0.000 1.026 299 V CB 1.934 33.765 31.823 0.013 0.000 1.128 299 V HN -0.180 nan 8.190 nan 0.000 0.452 300 K N 0.466 120.872 120.400 0.010 0.000 2.166 300 K HA 0.297 4.620 4.320 0.004 0.000 0.201 300 K C 0.805 177.410 176.600 0.009 0.000 1.052 300 K CA 1.176 57.467 56.287 0.007 0.000 0.969 300 K CB 0.234 32.737 32.500 0.005 0.000 0.761 300 K HN 0.862 nan 8.250 nan 0.000 0.459 301 S N 0.229 115.940 115.700 0.018 0.000 2.677 301 S HA 0.521 4.993 4.470 0.004 0.000 0.283 301 S C -1.057 173.567 174.600 0.040 0.000 1.159 301 S CA -0.892 57.319 58.200 0.018 0.000 1.001 301 S CB 0.318 63.523 63.200 0.010 0.000 1.032 301 S HN 0.101 nan 8.310 nan 0.000 0.487 302 I N 3.237 123.830 120.570 0.038 0.000 2.562 302 I HA 0.472 4.645 4.170 0.004 0.000 0.301 302 I C -0.018 176.115 176.117 0.027 0.000 1.003 302 I CA -0.742 60.597 61.300 0.066 0.000 1.127 302 I CB 2.421 40.471 38.000 0.082 0.000 1.304 302 I HN 0.432 nan 8.210 nan 0.000 0.446 303 T N 4.265 118.835 114.554 0.026 0.000 2.807 303 T HA 0.469 4.821 4.350 0.004 0.000 0.279 303 T C -0.452 174.245 174.700 -0.005 0.000 0.993 303 T CA -0.432 61.666 62.100 -0.004 0.000 0.970 303 T CB 1.868 70.727 68.868 -0.016 0.000 0.950 303 T HN 0.202 nan 8.240 nan 0.000 0.441 304 V N 5.107 125.013 119.914 -0.012 0.000 2.398 304 V HA 0.509 4.632 4.120 0.004 0.000 0.286 304 V C -0.201 175.902 176.094 0.016 0.000 1.026 304 V CA -0.746 61.549 62.300 -0.008 0.000 0.868 304 V CB 1.256 33.059 31.823 -0.032 0.000 0.982 304 V HN 0.775 nan 8.190 nan 0.000 0.443 305 I N 4.326 124.910 120.570 0.024 0.000 2.355 305 I HA 0.807 4.980 4.170 0.004 0.000 0.288 305 I C 0.481 176.638 176.117 0.066 0.000 0.999 305 I CA -0.231 61.095 61.300 0.044 0.000 1.163 305 I CB 1.649 39.661 38.000 0.021 0.000 1.316 305 I HN 0.843 nan 8.210 nan 0.000 0.454 306 G N 3.249 112.120 108.800 0.119 0.000 2.634 306 G HA2 0.109 4.071 3.960 0.004 0.000 0.568 306 G HA3 0.109 4.071 3.960 0.004 0.000 0.568 306 G C 0.121 175.053 174.900 0.052 0.000 1.495 306 G CA -0.416 44.733 45.100 0.081 0.000 0.903 306 G HN 0.837 nan 8.290 nan 0.000 0.646 307 G N 0.227 108.965 108.800 -0.104 0.000 2.880 307 G HA2 0.522 4.485 3.960 0.004 0.000 0.209 307 G HA3 0.522 4.485 3.960 0.004 0.000 0.209 307 G C 1.197 175.849 174.900 -0.414 0.000 1.157 307 G CA 1.118 45.913 45.100 -0.507 0.000 0.779 307 G HN 1.484 nan 8.290 nan 0.000 0.539 308 G N -0.333 108.325 108.800 -0.237 0.000 2.690 308 G HA2 0.216 4.178 3.960 0.004 0.000 0.239 308 G HA3 0.216 4.178 3.960 0.004 0.000 0.239 308 G C 0.612 175.392 174.900 -0.201 0.000 1.233 308 G CA -0.562 44.413 45.100 -0.208 0.000 0.847 308 G HN 0.108 nan 8.290 nan 0.000 0.588 309 F N 0.106 120.036 119.950 -0.034 0.000 2.236 309 F HA -0.119 4.414 4.527 0.011 0.000 0.302 309 F C 2.419 178.229 175.800 0.016 0.000 1.073 309 F CA 0.831 58.832 58.000 0.001 0.000 1.336 309 F CB -0.129 38.962 39.000 0.152 0.000 1.040 309 F HN 0.334 nan 8.300 nan 0.000 0.507 310 L N 0.457 121.799 121.223 0.200 0.000 1.988 310 L HA 0.009 4.352 4.340 0.004 0.000 0.207 310 L C 2.505 179.397 176.870 0.036 0.000 1.071 310 L CA 2.277 57.194 54.840 0.129 0.000 0.744 310 L CB -1.553 40.593 42.059 0.144 0.000 0.893 310 L HN 0.074 nan 8.230 nan 0.000 0.433 311 G N -1.505 107.297 108.800 0.004 0.000 2.432 311 G HA2 -0.234 3.729 3.960 0.004 0.000 0.219 311 G HA3 -0.234 3.729 3.960 0.004 0.000 0.219 311 G C 1.471 176.344 174.900 -0.045 0.000 1.135 311 G CA 0.983 46.065 45.100 -0.031 0.000 0.767 311 G HN 0.530 nan 8.290 nan 0.000 0.550 312 S N 0.575 116.251 115.700 -0.041 0.000 2.383 312 S HA -0.050 4.422 4.470 0.004 0.000 0.227 312 S C 2.038 176.645 174.600 0.011 0.000 1.026 312 S CA 1.147 59.333 58.200 -0.023 0.000 0.981 312 S CB -0.169 63.002 63.200 -0.049 0.000 0.818 312 S HN 0.557 nan 8.310 nan 0.000 0.472 313 E N 1.112 121.327 120.200 0.025 0.000 2.072 313 E HA -0.044 4.309 4.350 0.004 0.000 0.191 313 E C 2.069 178.617 176.600 -0.087 0.000 0.985 313 E CA 0.771 57.189 56.400 0.030 0.000 0.801 313 E CB -0.293 29.440 29.700 0.054 0.000 0.750 313 E HN 0.408 nan 8.360 nan 0.000 0.452 314 L N 0.700 121.806 121.223 -0.195 0.000 2.017 314 L HA -0.200 4.142 4.340 0.004 0.000 0.208 314 L C 2.640 179.301 176.870 -0.348 0.000 1.073 314 L CA 1.078 55.667 54.840 -0.418 0.000 0.745 314 L CB -0.511 41.276 42.059 -0.453 0.000 0.894 314 L HN 0.127 nan 8.230 nan 0.000 0.432 315 A N -0.748 121.961 122.820 -0.186 0.000 1.873 315 A HA -0.291 4.032 4.320 0.004 0.000 0.218 315 A C 2.396 179.916 177.584 -0.106 0.000 1.193 315 A CA 2.198 54.161 52.037 -0.123 0.000 0.629 315 A CB -1.373 17.598 19.000 -0.047 0.000 0.826 315 A HN 0.560 nan 8.150 nan 0.000 0.447 316 C N -1.214 118.059 119.300 -0.045 0.000 2.425 316 C HA 0.074 4.537 4.460 0.004 0.000 0.277 316 C C 3.315 178.308 174.990 0.004 0.000 1.280 316 C CA 0.654 59.692 59.018 0.034 0.000 1.744 316 C CB -1.441 26.383 27.740 0.141 0.000 1.989 316 C HN 0.703 nan 8.230 nan 0.000 0.491 317 A N 0.703 123.475 122.820 -0.080 0.000 1.858 317 A HA -0.124 4.198 4.320 0.004 0.000 0.216 317 A C 2.043 179.469 177.584 -0.263 0.000 1.190 317 A CA 1.576 53.489 52.037 -0.206 0.000 0.617 317 A CB -0.675 17.960 19.000 -0.609 0.000 0.827 317 A HN 0.606 nan 8.150 nan 0.000 0.443 318 L N -0.531 120.503 121.223 -0.316 0.000 2.191 318 L HA -0.091 4.252 4.340 0.004 0.000 0.212 318 L C 2.714 179.522 176.870 -0.103 0.000 1.103 318 L CA 0.809 55.539 54.840 -0.185 0.000 0.769 318 L CB -0.826 41.115 42.059 -0.196 0.000 0.908 318 L HN 0.491 nan 8.230 nan 0.000 0.438 319 G N -0.212 108.524 108.800 -0.108 0.000 2.422 319 G HA2 -0.199 3.764 3.960 0.004 0.000 0.218 319 G HA3 -0.199 3.764 3.960 0.004 0.000 0.218 319 G C 1.764 176.610 174.900 -0.090 0.000 1.146 319 G CA 0.153 45.208 45.100 -0.074 0.000 0.769 319 G HN 0.154 nan 8.290 nan 0.000 0.547 320 R N 0.314 120.711 120.500 -0.172 0.000 2.189 320 R HA 0.060 4.403 4.340 0.004 0.000 0.218 320 R C 2.298 178.522 176.300 -0.126 0.000 1.074 320 R CA 0.560 56.522 56.100 -0.231 0.000 0.991 320 R CB -0.107 29.813 30.300 -0.632 0.000 0.883 320 R HN 0.276 nan 8.270 nan 0.000 0.457 321 K N -0.043 120.319 120.400 -0.063 0.000 2.137 321 K HA 0.007 4.330 4.320 0.004 0.000 0.202 321 K C 1.993 178.589 176.600 -0.006 0.000 1.052 321 K CA 0.849 57.140 56.287 0.006 0.000 0.961 321 K CB -0.350 32.200 32.500 0.084 0.000 0.741 321 K HN 0.028 nan 8.250 nan 0.000 0.452 322 S N 1.851 117.539 115.700 -0.020 0.000 2.359 322 S HA -0.235 4.238 4.470 0.004 0.000 0.223 322 S C 1.903 176.494 174.600 -0.016 0.000 1.039 322 S CA 1.487 59.676 58.200 -0.018 0.000 1.042 322 S CB -0.147 63.037 63.200 -0.026 0.000 0.915 322 S HN 0.323 nan 8.310 nan 0.000 0.439 323 Q N 0.068 119.855 119.800 -0.022 0.000 2.368 323 Q HA -0.058 4.285 4.340 0.004 0.000 0.210 323 Q C 2.237 178.233 176.000 -0.007 0.000 0.982 323 Q CA 1.249 57.043 55.803 -0.014 0.000 0.884 323 Q CB -0.300 28.429 28.738 -0.016 0.000 0.933 323 Q HN 0.779 nan 8.270 nan 0.000 0.460 324 A N 0.232 123.048 122.820 -0.006 0.000 1.909 324 A HA -0.040 4.283 4.320 0.004 0.000 0.209 324 A C 2.094 179.679 177.584 0.000 0.000 1.247 324 A CA 0.904 52.941 52.037 -0.000 0.000 0.660 324 A CB -0.168 18.834 19.000 0.003 0.000 0.910 324 A HN 0.349 nan 8.150 nan 0.000 0.465 325 S N -2.113 113.587 115.700 0.000 0.000 2.486 325 S HA 0.381 4.854 4.470 0.004 0.000 0.220 325 S C 1.524 176.123 174.600 -0.001 0.000 1.011 325 S CA 1.265 59.465 58.200 0.001 0.000 0.921 325 S CB 0.110 63.313 63.200 0.004 0.000 0.785 325 S HN 1.951 nan 8.310 nan 0.000 0.517 326 G N 1.208 110.006 108.800 -0.004 0.000 2.176 326 G HA2 -0.261 3.702 3.960 0.004 0.000 0.253 326 G HA3 -0.261 3.702 3.960 0.004 0.000 0.253 326 G C 0.084 174.980 174.900 -0.006 0.000 0.979 326 G CA 0.074 45.171 45.100 -0.005 0.000 0.641 326 G HN 0.679 nan 8.290 nan 0.000 0.530 327 I N 1.658 122.226 120.570 -0.004 0.000 2.826 327 I HA 0.146 4.319 4.170 0.004 0.000 0.295 327 I C 1.030 177.142 176.117 -0.008 0.000 1.213 327 I CA 0.236 61.534 61.300 -0.003 0.000 1.436 327 I CB 0.492 38.494 38.000 0.003 0.000 1.348 327 I HN 0.403 nan 8.210 nan 0.000 0.570 328 E N 6.327 126.523 120.200 -0.007 0.000 2.354 328 E HA 0.257 4.610 4.350 0.004 0.000 0.269 328 E C -1.463 175.129 176.600 -0.014 0.000 1.036 328 E CA -0.548 55.845 56.400 -0.011 0.000 0.876 328 E CB 1.073 30.767 29.700 -0.009 0.000 1.009 328 E HN 0.429 nan 8.360 nan 0.000 0.416 329 V N 6.887 126.788 119.914 -0.022 0.000 2.357 329 V HA 0.299 4.421 4.120 0.004 0.000 0.281 329 V C -0.271 175.805 176.094 -0.030 0.000 1.015 329 V CA -0.531 61.752 62.300 -0.028 0.000 0.827 329 V CB 0.924 32.723 31.823 -0.040 0.000 1.018 329 V HN 0.625 nan 8.190 nan 0.000 0.432 330 I N 4.224 124.777 120.570 -0.028 0.000 2.353 330 I HA 0.487 4.660 4.170 0.004 0.000 0.293 330 I C 0.034 176.130 176.117 -0.034 0.000 0.992 330 I CA -0.123 61.155 61.300 -0.035 0.000 1.268 330 I CB 1.457 39.436 38.000 -0.036 0.000 1.387 330 I HN 0.524 nan 8.210 nan 0.000 0.478 331 Q N 6.757 126.533 119.800 -0.040 0.000 2.356 331 Q HA 0.699 5.042 4.340 0.004 0.000 0.270 331 Q C -1.768 174.171 176.000 -0.101 0.000 1.058 331 Q CA -0.882 54.912 55.803 -0.015 0.000 0.802 331 Q CB 2.679 31.447 28.738 0.050 0.000 1.303 331 Q HN 0.589 nan 8.270 nan 0.000 0.444 332 L N 0.491 121.656 121.223 -0.096 0.000 2.465 332 L HA 0.836 5.179 4.340 0.004 0.000 0.257 332 L C -1.298 175.482 176.870 -0.149 0.000 0.988 332 L CA -0.881 53.768 54.840 -0.317 0.000 0.827 332 L CB 1.513 43.440 42.059 -0.221 0.000 1.397 332 L HN 0.529 nan 8.230 nan 0.000 0.410 333 F N -2.059 117.867 119.950 -0.040 0.000 2.719 333 F HA 0.749 5.249 4.527 -0.046 0.000 0.309 333 F C -2.531 173.247 175.800 -0.036 0.000 1.138 333 F CA -1.452 56.524 58.000 -0.040 0.000 0.943 333 F CB 0.619 39.589 39.000 -0.051 0.000 1.304 333 F HN 0.349 nan 8.300 nan 0.000 0.445 334 P HA -0.027 nan 4.420 nan 0.000 0.219 334 P C -0.117 177.278 177.300 0.158 0.000 1.150 334 P CA 1.155 64.317 63.100 0.104 0.000 0.814 334 P CB 0.274 32.014 31.700 0.067 0.000 0.787 335 E N 0.311 120.671 120.200 0.268 0.000 2.425 335 E HA -0.003 4.349 4.350 0.004 0.000 0.258 335 E C 1.590 178.351 176.600 0.269 0.000 1.151 335 E CA 0.261 56.779 56.400 0.197 0.000 0.958 335 E CB 0.399 30.131 29.700 0.054 0.000 0.968 335 E HN 0.087 nan 8.360 nan 0.000 0.451 336 K N 0.513 121.002 120.400 0.148 0.000 2.007 336 K HA 0.031 4.353 4.320 0.004 0.000 0.206 336 K C 1.035 177.768 176.600 0.221 0.000 1.047 336 K CA 1.147 57.518 56.287 0.140 0.000 0.937 336 K CB -0.135 32.408 32.500 0.071 0.000 0.718 336 K HN 0.510 nan 8.250 nan 0.000 0.438 337 G N 0.639 109.514 108.800 0.125 0.000 2.597 337 G HA2 0.220 4.183 3.960 0.004 0.000 0.317 337 G HA3 0.220 4.183 3.960 0.004 0.000 0.317 337 G C -0.910 173.866 174.900 -0.207 0.000 1.230 337 G CA -0.750 44.389 45.100 0.065 0.000 0.996 337 G HN 0.116 nan 8.290 nan 0.000 0.490 338 N N 0.516 119.059 118.700 -0.261 0.000 2.438 338 N HA 0.119 4.862 4.740 0.004 0.000 0.267 338 N C -0.012 175.212 175.510 -0.476 0.000 1.222 338 N CA 0.219 52.953 53.050 -0.527 0.000 0.930 338 N CB 0.416 38.745 38.487 -0.262 0.000 1.083 338 N HN 0.391 nan 8.380 nan 0.000 0.476 339 M N 0.559 119.794 119.600 -0.608 0.000 2.620 339 M HA -0.186 4.297 4.480 0.004 0.000 0.208 339 M C 1.259 177.353 176.300 -0.344 0.000 0.468 339 M CA 0.520 55.485 55.300 -0.558 0.000 0.603 339 M CB -1.895 30.230 32.600 -0.793 0.000 2.246 339 M HN 0.693 nan 8.290 nan 0.000 0.753 340 G N 0.322 108.952 108.800 -0.283 0.000 2.476 340 G HA2 -0.261 3.701 3.960 0.004 0.000 0.218 340 G HA3 -0.261 3.701 3.960 0.004 0.000 0.218 340 G C 1.281 176.129 174.900 -0.087 0.000 1.164 340 G CA 1.204 46.220 45.100 -0.139 0.000 0.768 340 G HN 0.594 nan 8.290 nan 0.000 0.560 341 K N -0.532 119.807 120.400 -0.101 0.000 2.520 341 K HA 0.041 4.364 4.320 0.004 0.000 0.197 341 K C 1.711 178.302 176.600 -0.015 0.000 1.044 341 K CA 0.675 56.931 56.287 -0.051 0.000 0.938 341 K CB -0.051 32.413 32.500 -0.061 0.000 0.767 341 K HN 0.447 nan 8.250 nan 0.000 0.481 342 I N -1.224 119.326 120.570 -0.034 0.000 3.814 342 I HA 0.015 4.188 4.170 0.004 0.000 0.264 342 I C 0.011 176.202 176.117 0.124 0.000 1.145 342 I CA -0.279 61.054 61.300 0.054 0.000 1.375 342 I CB 0.518 38.546 38.000 0.046 0.000 1.638 342 I HN -0.110 nan 8.210 nan 0.000 0.432 343 L N 3.250 124.480 121.223 0.012 0.000 2.349 343 L HA 0.271 4.613 4.340 0.004 0.000 0.275 343 L C -2.207 174.676 176.870 0.022 0.000 1.115 343 L CA -1.635 53.218 54.840 0.022 0.000 0.820 343 L CB 0.052 42.058 42.059 -0.089 0.000 1.135 343 L HN -0.158 nan 8.230 nan 0.000 0.445 344 P HA -0.088 nan 4.420 nan 0.000 0.267 344 P C 0.418 177.797 177.300 0.131 0.000 1.195 344 P CA -0.100 63.054 63.100 0.089 0.000 0.773 344 P CB 0.421 32.217 31.700 0.159 0.000 0.837 345 Q N 1.462 121.362 119.800 0.166 0.000 2.094 345 Q HA -0.283 4.059 4.340 0.004 0.000 0.217 345 Q C 1.768 177.889 176.000 0.201 0.000 1.046 345 Q CA 2.651 58.549 55.803 0.159 0.000 0.911 345 Q CB -0.751 28.069 28.738 0.136 0.000 1.038 345 Q HN 0.701 nan 8.270 nan 0.000 0.422 346 Y N -1.666 118.634 120.300 0.001 0.000 2.503 346 Y HA 0.114 4.668 4.550 0.005 0.000 0.278 346 Y C 1.720 177.614 175.900 -0.011 0.000 1.111 346 Y CA 0.240 58.340 58.100 0.000 0.000 1.270 346 Y CB -0.771 37.692 38.460 0.004 0.000 1.063 346 Y HN 0.078 nan 8.280 nan 0.000 0.548 347 L N 0.298 121.140 121.223 -0.635 0.000 2.179 347 L HA 0.040 4.382 4.340 0.004 0.000 0.208 347 L C 2.548 179.286 176.870 -0.220 0.000 1.096 347 L CA 1.768 56.258 54.840 -0.583 0.000 0.779 347 L CB -1.135 40.520 42.059 -0.675 0.000 0.922 347 L HN 0.387 nan 8.230 nan 0.000 0.443 348 S N -0.447 115.167 115.700 -0.144 0.000 2.383 348 S HA -0.225 4.248 4.470 0.004 0.000 0.229 348 S C 1.888 176.469 174.600 -0.031 0.000 1.030 348 S CA 1.839 59.982 58.200 -0.096 0.000 1.002 348 S CB -0.314 62.836 63.200 -0.083 0.000 0.829 348 S HN 0.627 nan 8.310 nan 0.000 0.467 349 N N -0.348 118.357 118.700 0.007 0.000 2.171 349 N HA -0.006 4.736 4.740 0.004 0.000 0.184 349 N C 1.141 176.677 175.510 0.043 0.000 1.021 349 N CA 1.256 54.329 53.050 0.038 0.000 0.854 349 N CB -0.418 38.111 38.487 0.069 0.000 0.994 349 N HN 0.644 nan 8.380 nan 0.000 0.426 350 W N 1.283 122.484 121.300 -0.164 0.000 2.318 350 W HA -0.221 4.440 4.660 0.003 0.000 0.313 350 W C 2.000 178.457 176.519 -0.104 0.000 1.221 350 W CA 1.983 59.221 57.345 -0.178 0.000 1.266 350 W CB -0.680 28.563 29.460 -0.360 0.000 1.150 350 W HN -0.069 nan 8.180 nan 0.000 0.496 351 T N 1.216 115.962 114.554 0.319 0.000 2.674 351 T HA -0.350 4.002 4.350 0.004 0.000 0.265 351 T C 1.792 176.503 174.700 0.018 0.000 1.039 351 T CA 1.968 64.231 62.100 0.272 0.000 1.150 351 T CB -0.789 68.209 68.868 0.218 0.000 0.864 351 T HN 0.364 nan 8.240 nan 0.000 0.427 352 M N 1.125 120.727 119.600 0.003 0.000 2.089 352 M HA -0.224 4.259 4.480 0.004 0.000 0.257 352 M C 2.242 178.515 176.300 -0.045 0.000 1.071 352 M CA 2.101 57.408 55.300 0.011 0.000 1.096 352 M CB -0.126 32.510 32.600 0.060 0.000 1.330 352 M HN 0.132 nan 8.290 nan 0.000 0.403 353 E N 0.228 120.357 120.200 -0.119 0.000 2.208 353 E HA -0.185 4.168 4.350 0.004 0.000 0.193 353 E C 1.781 178.244 176.600 -0.228 0.000 0.988 353 E CA 1.265 57.566 56.400 -0.165 0.000 0.828 353 E CB -0.040 29.545 29.700 -0.192 0.000 0.763 353 E HN 0.320 nan 8.360 nan 0.000 0.478 354 K N -0.459 119.735 120.400 -0.343 0.000 2.155 354 K HA 0.022 4.345 4.320 0.004 0.000 0.203 354 K C 1.772 178.291 176.600 -0.135 0.000 1.052 354 K CA 0.897 56.971 56.287 -0.354 0.000 0.948 354 K CB -0.259 31.864 32.500 -0.627 0.000 0.728 354 K HN 0.087 nan 8.250 nan 0.000 0.448 355 V N 0.902 120.775 119.914 -0.069 0.000 2.323 355 V HA -0.181 3.941 4.120 0.004 0.000 0.244 355 V C 1.977 178.055 176.094 -0.027 0.000 1.041 355 V CA 1.562 63.855 62.300 -0.011 0.000 1.025 355 V CB -0.360 31.476 31.823 0.021 0.000 0.656 355 V HN 0.277 nan 8.190 nan 0.000 0.451 356 K N -0.074 120.301 120.400 -0.042 0.000 2.218 356 K HA -0.230 4.093 4.320 0.004 0.000 0.205 356 K C 2.315 178.884 176.600 -0.052 0.000 1.046 356 K CA 1.478 57.738 56.287 -0.045 0.000 0.933 356 K CB -0.218 32.250 32.500 -0.053 0.000 0.728 356 K HN 0.293 nan 8.250 nan 0.000 0.454 357 R N 0.966 121.424 120.500 -0.070 0.000 2.236 357 R HA -0.042 4.301 4.340 0.004 0.000 0.208 357 R C 1.098 177.376 176.300 -0.036 0.000 1.036 357 R CA 0.611 56.672 56.100 -0.065 0.000 1.001 357 R CB 0.337 30.577 30.300 -0.100 0.000 0.896 357 R HN 0.104 nan 8.270 nan 0.000 0.464 358 E N -0.392 119.794 120.200 -0.023 0.000 2.494 358 E HA 0.049 4.401 4.350 0.004 0.000 0.193 358 E C 0.399 176.989 176.600 -0.016 0.000 1.074 358 E CA 0.724 57.122 56.400 -0.003 0.000 0.867 358 E CB 0.719 30.433 29.700 0.023 0.000 0.924 358 E HN 0.518 nan 8.360 nan 0.000 0.502 359 G N 0.677 109.463 108.800 -0.024 0.000 2.215 359 G HA2 -0.214 3.749 3.960 0.004 0.000 0.198 359 G HA3 -0.214 3.749 3.960 0.004 0.000 0.198 359 G C -0.029 174.854 174.900 -0.028 0.000 1.047 359 G CA 0.042 45.127 45.100 -0.026 0.000 0.747 359 G HN 0.117 nan 8.290 nan 0.000 0.495 360 V N 0.046 119.943 119.914 -0.028 0.000 2.628 360 V HA 0.594 4.717 4.120 0.004 0.000 0.306 360 V C 0.521 176.596 176.094 -0.030 0.000 1.045 360 V CA -1.023 61.261 62.300 -0.028 0.000 0.905 360 V CB 2.088 33.899 31.823 -0.020 0.000 0.997 360 V HN 0.312 nan 8.190 nan 0.000 0.436 361 K N 3.335 123.715 120.400 -0.034 0.000 2.257 361 K HA 0.488 4.811 4.320 0.004 0.000 0.270 361 K C -1.007 175.562 176.600 -0.051 0.000 1.098 361 K CA -0.296 55.966 56.287 -0.042 0.000 0.943 361 K CB 0.993 33.467 32.500 -0.043 0.000 1.316 361 K HN 0.530 nan 8.250 nan 0.000 0.447 362 V N 5.978 125.863 119.914 -0.049 0.000 2.498 362 V HA 0.201 4.324 4.120 0.004 0.000 0.279 362 V C 0.462 176.463 176.094 -0.155 0.000 1.048 362 V CA -0.133 62.128 62.300 -0.065 0.000 0.967 362 V CB 1.311 33.145 31.823 0.019 0.000 0.988 362 V HN 0.764 nan 8.190 nan 0.000 0.473 363 M N 7.872 127.299 119.600 -0.288 0.000 2.268 363 M HA 0.329 4.812 4.480 0.004 0.000 0.340 363 M C -2.683 173.256 176.300 -0.600 0.000 1.099 363 M CA -1.512 53.589 55.300 -0.333 0.000 1.053 363 M CB 1.352 33.808 32.600 -0.241 0.000 1.284 363 M HN 0.360 nan 8.290 nan 0.000 0.410 364 P HA 0.274 nan 4.420 nan 0.000 0.281 364 P C -0.842 176.308 177.300 -0.249 0.000 1.249 364 P CA -0.040 62.746 63.100 -0.524 0.000 0.810 364 P CB 0.446 32.085 31.700 -0.101 0.000 1.008 365 N N -1.331 117.291 118.700 -0.130 0.000 2.725 365 N HA -0.041 4.702 4.740 0.004 0.000 0.256 365 N C -0.882 174.576 175.510 -0.087 0.000 1.087 365 N CA 0.900 53.918 53.050 -0.052 0.000 0.690 365 N CB -1.999 36.470 38.487 -0.031 0.000 0.891 365 N HN 0.666 nan 8.380 nan 0.000 0.553 366 A N 0.876 123.635 122.820 -0.100 0.000 2.357 366 A HA 0.730 5.053 4.320 0.004 0.000 0.295 366 A C -0.186 177.369 177.584 -0.048 0.000 1.121 366 A CA -0.544 51.436 52.037 -0.095 0.000 0.742 366 A CB 1.027 19.933 19.000 -0.156 0.000 1.181 366 A HN 0.314 nan 8.150 nan 0.000 0.454 367 I N 2.468 123.019 120.570 -0.033 0.000 2.392 367 I HA 0.355 4.527 4.170 0.004 0.000 0.295 367 I C -0.378 175.724 176.117 -0.024 0.000 0.985 367 I CA -0.979 60.309 61.300 -0.019 0.000 1.221 367 I CB 1.999 39.992 38.000 -0.012 0.000 1.366 367 I HN 0.309 nan 8.210 nan 0.000 0.467 368 V N 6.641 126.544 119.914 -0.018 0.000 2.406 368 V HA 0.145 4.268 4.120 0.004 0.000 0.272 368 V C 0.727 176.811 176.094 -0.015 0.000 1.043 368 V CA -0.205 62.084 62.300 -0.020 0.000 0.915 368 V CB 1.078 32.890 31.823 -0.018 0.000 0.988 368 V HN 0.815 nan 8.190 nan 0.000 0.466 369 Q N 2.708 122.498 119.800 -0.017 0.000 2.204 369 Q HA 0.133 4.475 4.340 0.004 0.000 0.198 369 Q C 0.493 176.485 176.000 -0.012 0.000 0.946 369 Q CA 0.905 56.700 55.803 -0.014 0.000 0.859 369 Q CB 0.655 29.384 28.738 -0.014 0.000 0.946 369 Q HN 0.868 nan 8.270 nan 0.000 0.474 370 S N -1.019 114.673 115.700 -0.014 0.000 2.552 370 S HA 0.557 5.029 4.470 0.004 0.000 0.272 370 S C -0.905 173.686 174.600 -0.015 0.000 1.150 370 S CA -1.004 57.188 58.200 -0.013 0.000 0.849 370 S CB 1.836 65.029 63.200 -0.012 0.000 1.113 370 S HN -0.063 nan 8.310 nan 0.000 0.458 371 V N 1.037 120.942 119.914 -0.014 0.000 2.628 371 V HA 0.965 5.088 4.120 0.004 0.000 0.306 371 V C 0.742 176.829 176.094 -0.012 0.000 1.045 371 V CA 0.172 62.462 62.300 -0.016 0.000 0.905 371 V CB 1.547 33.359 31.823 -0.019 0.000 0.997 371 V HN 1.383 nan 8.190 nan 0.000 0.436 372 G N 1.667 110.459 108.800 -0.012 0.000 2.727 372 G HA2 0.651 4.613 3.960 0.004 0.000 0.289 372 G HA3 0.651 4.613 3.960 0.004 0.000 0.289 372 G C -1.886 173.010 174.900 -0.007 0.000 1.418 372 G CA -0.586 44.509 45.100 -0.008 0.000 0.818 372 G HN 0.524 nan 8.290 nan 0.000 0.486 373 V N 0.624 120.536 119.914 -0.004 0.000 2.409 373 V HA 0.748 4.871 4.120 0.004 0.000 0.291 373 V C -0.062 176.032 176.094 -0.001 0.000 1.020 373 V CA -0.500 61.800 62.300 -0.001 0.000 0.848 373 V CB 1.108 32.933 31.823 0.002 0.000 0.990 373 V HN 0.853 nan 8.190 nan 0.000 0.430 374 S N 3.049 118.749 115.700 -0.000 0.000 2.537 374 S HA 0.648 5.121 4.470 0.004 0.000 0.270 374 S C 0.695 175.295 174.600 0.001 0.000 1.142 374 S CA 0.544 58.743 58.200 -0.001 0.000 0.870 374 S CB 1.662 64.860 63.200 -0.003 0.000 1.112 374 S HN 1.926 nan 8.310 nan 0.000 0.466 375 G N 1.980 110.781 108.800 0.001 0.000 2.196 375 G HA2 -0.074 3.888 3.960 0.004 0.000 0.268 375 G HA3 -0.074 3.888 3.960 0.004 0.000 0.268 375 G C 1.382 176.284 174.900 0.003 0.000 0.975 375 G CA 1.092 46.193 45.100 0.001 0.000 0.648 375 G HN 2.278 nan 8.290 nan 0.000 0.538 376 G N -1.850 106.953 108.800 0.005 0.000 2.184 376 G HA2 -0.064 3.898 3.960 0.004 0.000 0.206 376 G HA3 -0.064 3.898 3.960 0.004 0.000 0.206 376 G C 0.373 175.280 174.900 0.012 0.000 0.995 376 G CA 0.976 46.081 45.100 0.008 0.000 0.651 376 G HN 1.030 nan 8.290 nan 0.000 0.511 377 R N -1.393 119.113 120.500 0.010 0.000 3.474 377 R HA 0.852 5.195 4.340 0.004 0.000 0.224 377 R C -0.581 175.725 176.300 0.009 0.000 1.554 377 R CA -0.869 55.239 56.100 0.014 0.000 0.952 377 R CB 0.436 30.744 30.300 0.012 0.000 1.691 377 R HN 0.098 nan 8.270 nan 0.000 0.512 378 L N 1.671 122.898 121.223 0.007 0.000 2.346 378 L HA 0.531 4.873 4.340 0.004 0.000 0.276 378 L C -1.057 175.808 176.870 -0.007 0.000 1.006 378 L CA -0.599 54.240 54.840 -0.002 0.000 0.817 378 L CB 1.810 43.865 42.059 -0.006 0.000 1.272 378 L HN 0.229 nan 8.230 nan 0.000 0.421 379 L N 4.406 125.623 121.223 -0.010 0.000 2.322 379 L HA 0.591 4.934 4.340 0.004 0.000 0.281 379 L C -0.832 176.028 176.870 -0.018 0.000 1.014 379 L CA -0.522 54.310 54.840 -0.014 0.000 0.815 379 L CB 2.184 44.237 42.059 -0.012 0.000 1.247 379 L HN 0.512 nan 8.230 nan 0.000 0.421 380 I N 3.740 124.297 120.570 -0.021 0.000 2.436 380 I HA 0.333 4.506 4.170 0.004 0.000 0.289 380 I C -0.561 175.541 176.117 -0.026 0.000 1.010 380 I CA -0.585 60.700 61.300 -0.025 0.000 1.098 380 I CB 1.891 39.872 38.000 -0.031 0.000 1.266 380 I HN 0.430 nan 8.210 nan 0.000 0.434 381 K N 6.930 127.315 120.400 -0.024 0.000 2.274 381 K HA 0.643 4.966 4.320 0.004 0.000 0.262 381 K C -1.076 175.509 176.600 -0.026 0.000 0.961 381 K CA -0.576 55.696 56.287 -0.024 0.000 0.833 381 K CB 2.016 34.504 32.500 -0.019 0.000 1.102 381 K HN 0.442 nan 8.250 nan 0.000 0.436 382 L N 2.802 124.007 121.223 -0.031 0.000 2.360 382 L HA 0.296 4.639 4.340 0.004 0.000 0.271 382 L C 1.676 178.529 176.870 -0.028 0.000 1.057 382 L CA -0.494 54.326 54.840 -0.034 0.000 0.803 382 L CB 1.160 43.191 42.059 -0.046 0.000 1.207 382 L HN 0.680 nan 8.230 nan 0.000 0.445 383 K N 1.223 121.607 120.400 -0.027 0.000 2.063 383 K HA -0.221 4.101 4.320 0.004 0.000 0.208 383 K C 1.260 177.847 176.600 -0.022 0.000 1.048 383 K CA 2.439 58.713 56.287 -0.022 0.000 0.928 383 K CB 0.017 32.506 32.500 -0.019 0.000 0.713 383 K HN 0.843 nan 8.250 nan 0.000 0.442 384 D N -1.879 118.505 120.400 -0.027 0.000 2.264 384 D HA -0.016 4.627 4.640 0.004 0.000 0.208 384 D C 1.282 177.567 176.300 -0.025 0.000 0.966 384 D CA 1.141 55.126 54.000 -0.026 0.000 0.864 384 D CB 0.095 40.876 40.800 -0.031 0.000 0.933 384 D HN 0.499 nan 8.370 nan 0.000 0.499 385 G N -0.564 108.220 108.800 -0.027 0.000 2.255 385 G HA2 -0.256 3.707 3.960 0.004 0.000 0.196 385 G HA3 -0.256 3.707 3.960 0.004 0.000 0.196 385 G C 0.271 175.155 174.900 -0.027 0.000 0.998 385 G CA -0.369 44.716 45.100 -0.024 0.000 0.656 385 G HN 0.326 nan 8.290 nan 0.000 0.490 386 R N 0.842 121.322 120.500 -0.033 0.000 2.623 386 R HA 0.503 4.845 4.340 0.004 0.000 0.271 386 R C -0.015 176.264 176.300 -0.036 0.000 1.043 386 R CA 0.555 56.634 56.100 -0.036 0.000 1.083 386 R CB 0.345 30.617 30.300 -0.046 0.000 0.974 386 R HN 0.215 nan 8.270 nan 0.000 0.436 387 K N 1.711 122.092 120.400 -0.032 0.000 2.425 387 K HA 0.313 4.636 4.320 0.004 0.000 0.259 387 K C -1.165 175.416 176.600 -0.031 0.000 0.978 387 K CA -0.518 55.752 56.287 -0.029 0.000 0.883 387 K CB 1.977 34.463 32.500 -0.023 0.000 1.110 387 K HN 0.173 nan 8.250 nan 0.000 0.436 388 V N 2.305 122.200 119.914 -0.033 0.000 2.532 388 V HA 0.326 4.448 4.120 0.004 0.000 0.295 388 V C -0.240 175.839 176.094 -0.025 0.000 1.041 388 V CA -0.610 61.670 62.300 -0.033 0.000 0.926 388 V CB 1.539 33.337 31.823 -0.041 0.000 0.992 388 V HN 0.747 nan 8.190 nan 0.000 0.457 389 E N 2.089 122.276 120.200 -0.021 0.000 2.244 389 E HA 0.583 4.935 4.350 0.004 0.000 0.260 389 E C -1.032 175.563 176.600 -0.009 0.000 0.884 389 E CA -0.223 56.169 56.400 -0.013 0.000 0.777 389 E CB 2.018 31.712 29.700 -0.011 0.000 1.197 389 E HN 0.763 nan 8.360 nan 0.000 0.416 390 T N 1.824 116.376 114.554 -0.003 0.000 2.804 390 T HA 0.254 4.606 4.350 0.004 0.000 0.290 390 T C -0.277 174.436 174.700 0.023 0.000 1.099 390 T CA -0.447 61.657 62.100 0.008 0.000 1.011 390 T CB 1.416 70.288 68.868 0.006 0.000 1.291 390 T HN 0.451 nan 8.240 nan 0.000 0.523 391 D N -0.525 119.903 120.400 0.046 0.000 2.323 391 D HA 0.139 4.781 4.640 0.004 0.000 0.218 391 D C 0.118 176.495 176.300 0.130 0.000 0.973 391 D CA 0.762 54.805 54.000 0.071 0.000 0.890 391 D CB 0.373 41.215 40.800 0.068 0.000 1.011 391 D HN 0.495 nan 8.370 nan 0.000 0.499 392 H N -0.742 118.334 119.070 0.010 0.000 2.930 392 H HA 0.515 5.070 4.556 -0.001 0.000 0.371 392 H C -1.334 174.003 175.328 0.015 0.000 1.169 392 H CA -0.522 55.537 56.048 0.018 0.000 1.157 392 H CB 1.660 31.438 29.762 0.027 0.000 1.789 392 H HN -0.244 nan 8.280 nan 0.000 0.547 393 I N 4.446 124.770 120.570 -0.409 0.000 2.433 393 I HA 0.386 4.559 4.170 0.004 0.000 0.292 393 I C -0.767 175.234 176.117 -0.194 0.000 1.001 393 I CA -1.047 60.127 61.300 -0.209 0.000 1.119 393 I CB 1.925 39.838 38.000 -0.146 0.000 1.289 393 I HN 0.240 nan 8.210 nan 0.000 0.438 394 V N 3.744 123.645 119.914 -0.020 0.000 2.448 394 V HA 0.437 4.560 4.120 0.004 0.000 0.295 394 V C 0.059 176.175 176.094 0.037 0.000 1.025 394 V CA -0.652 61.677 62.300 0.049 0.000 0.859 394 V CB 1.759 33.630 31.823 0.079 0.000 0.988 394 V HN 0.828 nan 8.190 nan 0.000 0.431 395 T N 1.178 115.770 114.554 0.063 0.000 2.795 395 T HA 0.762 5.114 4.350 0.004 0.000 0.282 395 T C 0.007 174.758 174.700 0.084 0.000 0.980 395 T CA -0.281 61.854 62.100 0.058 0.000 1.012 395 T CB 1.706 70.604 68.868 0.050 0.000 0.936 395 T HN 1.071 nan 8.240 nan 0.000 0.457 396 A N 2.775 125.634 122.820 0.065 0.000 3.410 396 A HA 0.543 4.866 4.320 0.004 0.000 0.276 396 A C 0.306 177.920 177.584 0.049 0.000 0.995 396 A CA -0.733 51.346 52.037 0.072 0.000 0.934 396 A CB 0.129 19.165 19.000 0.060 0.000 1.191 396 A HN 1.377 nan 8.150 nan 0.000 0.511 397 V N -1.292 118.650 119.914 0.046 0.000 2.611 397 V HA 0.699 4.821 4.120 0.004 0.000 0.286 397 V C 0.697 176.807 176.094 0.027 0.000 1.118 397 V CA 0.104 62.422 62.300 0.030 0.000 1.334 397 V CB -1.015 30.825 31.823 0.027 0.000 1.555 397 V HN 1.959 nan 8.190 nan 0.000 0.594 398 G N 1.340 110.159 108.800 0.031 0.000 2.542 398 G HA2 -0.004 3.959 3.960 0.004 0.000 0.235 398 G HA3 -0.004 3.959 3.960 0.004 0.000 0.235 398 G C -1.060 173.863 174.900 0.038 0.000 1.286 398 G CA 0.094 45.211 45.100 0.028 0.000 0.904 398 G HN 1.528 nan 8.290 nan 0.000 0.577 399 L N -0.717 120.524 121.223 0.030 0.000 2.588 399 L HA 0.724 5.067 4.340 0.004 0.000 0.263 399 L C -0.750 176.135 176.870 0.026 0.000 0.935 399 L CA -0.433 54.429 54.840 0.036 0.000 0.891 399 L CB 2.074 44.158 42.059 0.042 0.000 1.318 399 L HN 0.944 nan 8.230 nan 0.000 0.409 400 E N 6.577 126.793 120.200 0.026 0.000 2.167 400 E HA 0.459 4.812 4.350 0.004 0.000 0.284 400 E C -2.427 174.188 176.600 0.025 0.000 1.016 400 E CA -2.066 54.344 56.400 0.017 0.000 0.817 400 E CB 1.067 30.774 29.700 0.011 0.000 1.080 400 E HN 0.283 nan 8.360 nan 0.000 0.397 401 P HA -0.008 nan 4.420 nan 0.000 0.268 401 P C -0.933 176.385 177.300 0.030 0.000 1.204 401 P CA 0.148 63.272 63.100 0.041 0.000 0.768 401 P CB 0.370 32.092 31.700 0.037 0.000 0.842 402 N N 1.671 120.420 118.700 0.081 0.000 2.434 402 N HA 0.147 4.890 4.740 0.004 0.000 0.273 402 N C 0.444 176.025 175.510 0.118 0.000 1.210 402 N CA -0.407 52.699 53.050 0.094 0.000 0.992 402 N CB 0.044 38.603 38.487 0.121 0.000 1.355 402 N HN 0.266 nan 8.380 nan 0.000 0.495 403 V N -0.447 119.446 119.914 -0.036 0.000 2.804 403 V HA 0.233 4.356 4.120 0.004 0.000 0.360 403 V C 0.842 176.876 176.094 -0.100 0.000 1.282 403 V CA -0.396 61.752 62.300 -0.252 0.000 1.274 403 V CB 0.146 31.598 31.823 -0.618 0.000 1.415 403 V HN 0.463 nan 8.190 nan 0.000 0.610 404 E N 0.741 120.967 120.200 0.044 0.000 2.046 404 E HA -0.034 4.319 4.350 0.004 0.000 0.190 404 E C 1.884 178.526 176.600 0.070 0.000 0.982 404 E CA 1.449 57.877 56.400 0.046 0.000 0.800 404 E CB -0.016 29.722 29.700 0.063 0.000 0.756 404 E HN 0.659 nan 8.360 nan 0.000 0.449 405 L N 0.960 122.267 121.223 0.141 0.000 2.081 405 L HA -0.231 4.112 4.340 0.004 0.000 0.212 405 L C 2.665 179.609 176.870 0.124 0.000 1.080 405 L CA 0.930 55.849 54.840 0.131 0.000 0.754 405 L CB -0.737 41.425 42.059 0.171 0.000 0.893 405 L HN 0.133 nan 8.230 nan 0.000 0.433 406 A N 0.549 123.478 122.820 0.181 0.000 1.954 406 A HA -0.313 4.010 4.320 0.004 0.000 0.222 406 A C 2.332 179.939 177.584 0.038 0.000 1.199 406 A CA 2.356 54.463 52.037 0.116 0.000 0.657 406 A CB -0.470 18.465 19.000 -0.109 0.000 0.823 406 A HN 0.452 nan 8.150 nan 0.000 0.463 407 K N -1.067 119.340 120.400 0.013 0.000 1.973 407 K HA -0.115 4.207 4.320 0.004 0.000 0.212 407 K C 2.199 178.801 176.600 0.004 0.000 1.047 407 K CA 1.876 58.166 56.287 0.005 0.000 0.937 407 K CB -0.710 31.795 32.500 0.007 0.000 0.721 407 K HN 0.705 nan 8.250 nan 0.000 0.440 408 T N -1.367 113.180 114.554 -0.011 0.000 3.007 408 T HA -0.043 4.309 4.350 0.004 0.000 0.270 408 T C 1.970 176.599 174.700 -0.118 0.000 1.107 408 T CA 1.040 63.100 62.100 -0.067 0.000 1.118 408 T CB -0.286 68.481 68.868 -0.168 0.000 0.889 408 T HN 0.325 nan 8.240 nan 0.000 0.506 409 G N 0.700 109.464 108.800 -0.059 0.000 2.683 409 G HA2 0.399 4.361 3.960 0.004 0.000 0.213 409 G HA3 0.399 4.361 3.960 0.004 0.000 0.213 409 G C 1.218 176.123 174.900 0.008 0.000 1.142 409 G CA 0.020 45.105 45.100 -0.025 0.000 0.793 409 G HN 1.099 nan 8.290 nan 0.000 0.534 410 G N -0.089 108.719 108.800 0.013 0.000 2.273 410 G HA2 -0.253 3.710 3.960 0.004 0.000 0.280 410 G HA3 -0.253 3.710 3.960 0.004 0.000 0.280 410 G C 0.141 175.059 174.900 0.030 0.000 1.047 410 G CA 0.225 45.335 45.100 0.016 0.000 0.869 410 G HN 0.482 nan 8.290 nan 0.000 0.502 411 L N -0.048 121.211 121.223 0.059 0.000 2.289 411 L HA 0.430 4.772 4.340 0.004 0.000 0.285 411 L C 0.944 177.855 176.870 0.068 0.000 1.049 411 L CA -0.772 54.127 54.840 0.099 0.000 0.804 411 L CB 1.477 43.674 42.059 0.229 0.000 1.195 411 L HN 0.368 nan 8.230 nan 0.000 0.428 412 E N 3.358 123.593 120.200 0.058 0.000 2.413 412 E HA 0.245 4.598 4.350 0.004 0.000 0.263 412 E C -1.058 175.550 176.600 0.014 0.000 1.015 412 E CA -0.058 56.358 56.400 0.027 0.000 0.916 412 E CB 0.787 30.502 29.700 0.026 0.000 0.947 412 E HN 0.395 nan 8.360 nan 0.000 0.440 413 I N 3.672 124.223 120.570 -0.030 0.000 2.466 413 I HA 0.104 4.277 4.170 0.004 0.000 0.289 413 I C -0.298 175.804 176.117 -0.025 0.000 1.026 413 I CA -0.812 60.444 61.300 -0.073 0.000 1.078 413 I CB 1.768 39.679 38.000 -0.149 0.000 1.249 413 I HN 0.523 nan 8.210 nan 0.000 0.429 414 D N 4.450 124.855 120.400 0.009 0.000 2.358 414 D HA 0.019 4.662 4.640 0.004 0.000 0.258 414 D C 1.116 177.428 176.300 0.019 0.000 1.223 414 D CA 0.142 54.176 54.000 0.056 0.000 0.886 414 D CB 1.254 42.144 40.800 0.151 0.000 1.120 414 D HN 0.657 nan 8.370 nan 0.000 0.482 415 S N 2.626 118.321 115.700 -0.008 0.000 2.489 415 S HA -0.093 4.380 4.470 0.004 0.000 0.228 415 S C 0.882 175.419 174.600 -0.105 0.000 0.995 415 S CA 0.374 58.544 58.200 -0.050 0.000 0.934 415 S CB 0.325 63.495 63.200 -0.049 0.000 0.771 415 S HN 0.474 nan 8.310 nan 0.000 0.522 416 D N -0.009 120.298 120.400 -0.155 0.000 2.346 416 D HA 0.213 4.856 4.640 0.004 0.000 0.206 416 D C 0.437 176.316 176.300 -0.702 0.000 1.001 416 D CA 0.576 54.308 54.000 -0.447 0.000 0.871 416 D CB 0.023 40.459 40.800 -0.606 0.000 0.943 416 D HN 0.524 nan 8.370 nan 0.000 0.518 417 F N 0.090 120.011 119.950 -0.049 0.000 2.831 417 F HA 0.322 4.851 4.527 0.003 0.000 0.334 417 F C 1.128 176.896 175.800 -0.054 0.000 1.071 417 F CA 0.059 58.023 58.000 -0.059 0.000 1.172 417 F CB 0.808 39.760 39.000 -0.080 0.000 1.054 417 F HN -0.131 nan 8.300 nan 0.000 0.572 418 G N 0.646 109.497 108.800 0.084 0.000 2.728 418 G HA2 0.395 4.357 3.960 0.004 0.000 0.686 418 G HA3 0.395 4.357 3.960 0.004 0.000 0.686 418 G C 0.064 174.990 174.900 0.042 0.000 1.337 418 G CA -0.294 44.823 45.100 0.029 0.000 0.861 418 G HN 1.292 nan 8.290 nan 0.000 0.597 419 G N -0.252 108.532 108.800 -0.026 0.000 2.603 419 G HA2 0.364 4.327 3.960 0.004 0.000 0.686 419 G HA3 0.364 4.327 3.960 0.004 0.000 0.686 419 G C -0.259 174.603 174.900 -0.063 0.000 1.286 419 G CA -0.078 45.018 45.100 -0.007 0.000 0.871 419 G HN 1.716 nan 8.290 nan 0.000 0.568 420 F N 0.917 120.894 119.950 0.046 0.000 2.504 420 F HA 0.421 4.950 4.527 0.004 0.000 0.369 420 F C 1.742 177.568 175.800 0.042 0.000 1.082 420 F CA 0.082 58.104 58.000 0.035 0.000 1.216 420 F CB 0.780 39.797 39.000 0.029 0.000 1.108 420 F HN 0.370 nan 8.300 nan 0.000 0.554 421 R N 3.090 123.693 120.500 0.171 0.000 2.351 421 R HA 0.382 4.725 4.340 0.004 0.000 0.318 421 R C -0.873 175.497 176.300 0.116 0.000 1.055 421 R CA -0.228 55.943 56.100 0.118 0.000 0.968 421 R CB 0.320 30.661 30.300 0.068 0.000 0.974 421 R HN 0.590 nan 8.270 nan 0.000 0.439 422 V N 0.829 120.815 119.914 0.121 0.000 3.001 422 V HA 0.441 4.564 4.120 0.004 0.000 0.314 422 V C 0.068 176.226 176.094 0.106 0.000 1.099 422 V CA -1.295 61.057 62.300 0.087 0.000 0.989 422 V CB 1.863 33.738 31.823 0.086 0.000 1.040 422 V HN 0.902 nan 8.190 nan 0.000 0.434 423 N N 1.963 120.702 118.700 0.066 0.000 2.332 423 N HA 0.432 5.175 4.740 0.004 0.000 0.282 423 N C 1.113 176.728 175.510 0.175 0.000 1.288 423 N CA -0.203 52.902 53.050 0.091 0.000 0.949 423 N CB 0.959 39.459 38.487 0.021 0.000 1.108 423 N HN 0.942 nan 8.380 nan 0.000 0.542 424 A N -0.988 121.947 122.820 0.191 0.000 2.209 424 A HA -0.069 4.253 4.320 0.004 0.000 0.212 424 A C 1.237 178.914 177.584 0.156 0.000 1.158 424 A CA 0.765 52.928 52.037 0.211 0.000 0.742 424 A CB -0.537 18.570 19.000 0.178 0.000 0.790 424 A HN 0.783 nan 8.150 nan 0.000 0.472 425 E N -0.844 119.440 120.200 0.141 0.000 2.498 425 E HA 0.369 4.721 4.350 0.004 0.000 0.203 425 E C -0.082 176.662 176.600 0.240 0.000 1.013 425 E CA -0.184 56.322 56.400 0.177 0.000 0.927 425 E CB 0.180 29.996 29.700 0.193 0.000 1.012 425 E HN 0.445 nan 8.360 nan 0.000 0.482 426 L N 0.634 121.951 121.223 0.156 0.000 4.560 426 L HA -0.261 4.081 4.340 0.004 0.000 0.415 426 L C 0.265 177.214 176.870 0.130 0.000 1.123 426 L CA 0.441 55.365 54.840 0.141 0.000 0.991 426 L CB -1.577 40.546 42.059 0.106 0.000 2.127 426 L HN 0.269 nan 8.230 nan 0.000 0.765 427 Q N -0.166 119.606 119.800 -0.047 0.000 2.278 427 Q HA 0.562 4.905 4.340 0.004 0.000 0.257 427 Q C 0.857 176.669 176.000 -0.314 0.000 0.928 427 Q CA 0.562 56.059 55.803 -0.511 0.000 0.932 427 Q CB 1.774 30.154 28.738 -0.596 0.000 1.221 427 Q HN 0.316 nan 8.270 nan 0.000 0.434 428 A N 4.875 127.483 122.820 -0.353 0.000 1.942 428 A HA 0.232 4.554 4.320 0.004 0.000 0.209 428 A C 0.535 178.001 177.584 -0.196 0.000 1.214 428 A CA 0.553 52.479 52.037 -0.185 0.000 0.686 428 A CB 0.499 19.428 19.000 -0.118 0.000 0.871 428 A HN 0.686 nan 8.150 nan 0.000 0.460 429 R N -1.632 118.692 120.500 -0.294 0.000 2.781 429 R HA 0.361 4.704 4.340 0.004 0.000 0.268 429 R C -0.908 175.196 176.300 -0.327 0.000 1.047 429 R CA -0.669 55.290 56.100 -0.234 0.000 0.925 429 R CB 0.853 31.079 30.300 -0.123 0.000 1.246 429 R HN 0.162 nan 8.270 nan 0.000 0.456 430 S N 2.833 118.414 115.700 -0.198 0.000 3.106 430 S HA -0.069 4.404 4.470 0.004 0.000 0.363 430 S C 0.269 174.784 174.600 -0.141 0.000 1.191 430 S CA 0.628 58.736 58.200 -0.153 0.000 1.191 430 S CB -0.473 62.694 63.200 -0.054 0.000 0.884 430 S HN 0.643 nan 8.310 nan 0.000 0.526 431 N N 0.574 119.130 118.700 -0.241 0.000 2.901 431 N HA -0.150 4.593 4.740 0.004 0.000 0.248 431 N C -0.867 174.575 175.510 -0.114 0.000 1.044 431 N CA 0.735 53.783 53.050 -0.004 0.000 0.847 431 N CB -1.046 37.579 38.487 0.230 0.000 1.127 431 N HN 0.462 nan 8.380 nan 0.000 0.562 432 I N 0.202 120.460 120.570 -0.520 0.000 2.478 432 I HA 0.353 4.525 4.170 0.004 0.000 0.287 432 I C -0.059 175.757 176.117 -0.502 0.000 1.042 432 I CA -0.357 60.750 61.300 -0.322 0.000 1.067 432 I CB 1.254 39.126 38.000 -0.214 0.000 1.233 432 I HN -0.008 nan 8.210 nan 0.000 0.431 433 W N 5.323 126.540 121.300 -0.137 0.000 2.799 433 W HA 0.697 5.359 4.660 0.003 0.000 0.349 433 W C -0.906 175.506 176.519 -0.178 0.000 1.100 433 W CA -0.771 56.500 57.345 -0.123 0.000 1.174 433 W CB 2.441 31.841 29.460 -0.099 0.000 1.427 433 W HN 0.024 nan 8.180 nan 0.000 0.547 434 V N 1.269 121.220 119.914 0.062 0.000 2.656 434 V HA 0.787 4.909 4.120 0.004 0.000 0.307 434 V C -0.112 175.971 176.094 -0.018 0.000 1.051 434 V CA -0.784 61.480 62.300 -0.059 0.000 0.893 434 V CB 1.074 32.827 31.823 -0.116 0.000 0.999 434 V HN 0.638 nan 8.190 nan 0.000 0.426 435 A N 2.537 125.332 122.820 -0.042 0.000 2.486 435 A HA 1.040 5.363 4.320 0.004 0.000 0.289 435 A C 0.528 178.109 177.584 -0.005 0.000 1.176 435 A CA 0.008 52.004 52.037 -0.069 0.000 0.757 435 A CB 1.324 20.251 19.000 -0.122 0.000 1.337 435 A HN 2.264 nan 8.150 nan 0.000 0.423 436 G N 0.253 109.049 108.800 -0.007 0.000 2.550 436 G HA2 -0.270 3.693 3.960 0.004 0.000 0.277 436 G HA3 -0.270 3.693 3.960 0.004 0.000 0.277 436 G C 0.340 175.370 174.900 0.217 0.000 1.190 436 G CA 0.888 46.063 45.100 0.125 0.000 0.971 436 G HN 0.779 nan 8.290 nan 0.000 0.559 437 D N 0.817 121.311 120.400 0.157 0.000 2.218 437 D HA 0.177 4.820 4.640 0.004 0.000 0.204 437 D C 2.472 178.857 176.300 0.141 0.000 0.976 437 D CA 1.873 55.950 54.000 0.128 0.000 0.853 437 D CB -0.472 40.390 40.800 0.103 0.000 0.939 437 D HN 0.895 nan 8.370 nan 0.000 0.481 438 A N -0.216 122.711 122.820 0.178 0.000 2.307 438 A HA 0.490 4.813 4.320 0.004 0.000 0.218 438 A C 0.888 178.669 177.584 0.329 0.000 1.228 438 A CA 0.139 52.334 52.037 0.262 0.000 0.857 438 A CB 0.088 19.300 19.000 0.353 0.000 0.897 438 A HN 0.114 nan 8.150 nan 0.000 0.495 439 A N -0.311 122.661 122.820 0.254 0.000 2.253 439 A HA 0.470 4.793 4.320 0.004 0.000 0.316 439 A C -0.145 177.630 177.584 0.319 0.000 1.327 439 A CA -0.362 51.840 52.037 0.275 0.000 0.917 439 A CB -0.293 18.825 19.000 0.198 0.000 1.162 439 A HN 0.618 nan 8.150 nan 0.000 0.535 440 C N 5.771 125.209 119.300 0.230 0.000 2.256 440 C HA 0.771 5.233 4.460 0.004 0.000 0.333 440 C C -0.381 174.678 174.990 0.115 0.000 1.183 440 C CA -0.872 58.199 59.018 0.089 0.000 1.692 440 C CB -2.274 25.502 27.740 0.060 0.000 2.274 440 C HN 0.693 nan 8.230 nan 0.000 0.509 441 F N 4.113 124.032 119.950 -0.052 0.000 2.561 441 F HA 0.540 5.069 4.527 0.003 0.000 0.321 441 F C -0.850 174.956 175.800 0.009 0.000 1.065 441 F CA -1.836 56.151 58.000 -0.022 0.000 0.934 441 F CB 0.612 39.561 39.000 -0.084 0.000 1.215 441 F HN 0.577 nan 8.300 nan 0.000 0.471 442 Y N 2.338 122.684 120.300 0.076 0.000 2.359 442 Y HA 0.165 4.718 4.550 0.004 0.000 0.334 442 Y C 0.153 176.147 175.900 0.156 0.000 1.058 442 Y CA -0.231 57.871 58.100 0.003 0.000 1.244 442 Y CB 0.335 38.801 38.460 0.011 0.000 1.187 442 Y HN 0.739 nan 8.280 nan 0.000 0.510 443 D N 5.712 125.894 120.400 -0.363 0.000 2.210 443 D HA 0.129 4.772 4.640 0.004 0.000 0.249 443 D C 0.899 176.761 176.300 -0.729 0.000 1.078 443 D CA -0.074 53.780 54.000 -0.243 0.000 0.875 443 D CB 1.260 41.999 40.800 -0.102 0.000 1.175 443 D HN 0.758 nan 8.370 nan 0.000 0.440 444 I N 2.805 123.130 120.570 -0.409 0.000 2.233 444 I HA -0.190 3.982 4.170 0.004 0.000 0.243 444 I C 2.483 178.484 176.117 -0.193 0.000 1.093 444 I CA 0.477 61.581 61.300 -0.327 0.000 1.380 444 I CB -0.139 37.731 38.000 -0.217 0.000 1.067 444 I HN 0.289 nan 8.210 nan 0.000 0.413 445 K N 0.598 120.959 120.400 -0.066 0.000 2.025 445 K HA -0.030 4.292 4.320 0.004 0.000 0.207 445 K C 1.250 177.824 176.600 -0.043 0.000 1.049 445 K CA 1.152 57.452 56.287 0.021 0.000 0.933 445 K CB -0.277 32.297 32.500 0.124 0.000 0.714 445 K HN 0.070 nan 8.250 nan 0.000 0.438 446 L N -1.351 119.809 121.223 -0.104 0.000 2.985 446 L HA 0.268 4.610 4.340 0.004 0.000 0.201 446 L C 1.306 178.033 176.870 -0.239 0.000 1.291 446 L CA 0.248 55.013 54.840 -0.125 0.000 1.141 446 L CB -0.024 41.974 42.059 -0.101 0.000 2.131 446 L HN 0.150 nan 8.230 nan 0.000 0.538 447 G N -1.122 107.544 108.800 -0.224 0.000 2.849 447 G HA2 0.361 4.323 3.960 0.004 0.000 0.174 447 G HA3 0.361 4.323 3.960 0.004 0.000 0.174 447 G C -0.858 173.843 174.900 -0.332 0.000 1.370 447 G CA -0.522 44.453 45.100 -0.208 0.000 1.040 447 G HN 0.433 nan 8.290 nan 0.000 0.582 448 R N 0.380 120.713 120.500 -0.277 0.000 2.297 448 R HA 0.523 4.866 4.340 0.004 0.000 0.308 448 R C 0.269 175.951 176.300 -1.029 0.000 1.029 448 R CA -0.387 55.442 56.100 -0.451 0.000 0.929 448 R CB 0.534 30.707 30.300 -0.210 0.000 1.046 448 R HN 0.706 nan 8.270 nan 0.000 0.461 449 R N 2.535 122.396 120.500 -1.064 0.000 2.846 449 R HA 0.540 4.882 4.340 0.004 0.000 0.263 449 R C -1.362 174.422 176.300 -0.859 0.000 1.080 449 R CA -1.202 54.246 56.100 -1.087 0.000 0.961 449 R CB 1.479 31.294 30.300 -0.808 0.000 1.231 449 R HN 0.541 nan 8.270 nan 0.000 0.465 450 R N 0.906 121.118 120.500 -0.481 0.000 2.564 450 R HA 0.463 4.806 4.340 0.004 0.000 0.284 450 R C -1.563 174.619 176.300 -0.196 0.000 1.031 450 R CA -0.720 55.252 56.100 -0.212 0.000 0.904 450 R CB 2.447 32.727 30.300 -0.033 0.000 1.199 450 R HN 0.601 nan 8.270 nan 0.000 0.443 451 V N 1.183 120.952 119.914 -0.241 0.000 2.914 451 V HA 0.629 4.751 4.120 0.004 0.000 0.314 451 V C -0.966 174.911 176.094 -0.362 0.000 1.084 451 V CA -0.501 61.527 62.300 -0.453 0.000 0.963 451 V CB 2.133 33.504 31.823 -0.753 0.000 1.025 451 V HN 0.984 nan 8.190 nan 0.000 0.432 452 E N 3.525 123.553 120.200 -0.287 0.000 3.786 452 E HA 0.419 4.771 4.350 0.004 0.000 0.215 452 E C -1.408 175.296 176.600 0.173 0.000 1.188 452 E CA -0.455 55.925 56.400 -0.032 0.000 1.248 452 E CB 0.272 29.968 29.700 -0.007 0.000 1.260 452 E HN 0.793 nan 8.360 nan 0.000 0.426 453 H N -0.205 118.930 119.070 0.109 0.000 2.481 453 H HA 0.136 4.694 4.556 0.003 0.000 0.333 453 H C 0.764 176.316 175.328 0.374 0.000 1.066 453 H CA -1.113 55.102 56.048 0.279 0.000 1.209 453 H CB 1.102 31.072 29.762 0.347 0.000 1.445 453 H HN 0.308 nan 8.280 nan 0.000 0.488 454 H N 2.351 121.678 119.070 0.428 0.000 2.266 454 H HA -0.283 4.276 4.556 0.004 0.000 0.286 454 H C 1.578 177.167 175.328 0.434 0.000 1.102 454 H CA 2.770 59.059 56.048 0.402 0.000 1.182 454 H CB 0.234 30.267 29.762 0.451 0.000 1.345 454 H HN 0.744 nan 8.280 nan 0.000 0.485 455 D N -1.105 119.664 120.400 0.615 0.000 2.126 455 D HA -0.251 4.392 4.640 0.004 0.000 0.190 455 D C 2.346 178.870 176.300 0.373 0.000 1.001 455 D CA 1.827 56.105 54.000 0.462 0.000 0.841 455 D CB -0.583 40.526 40.800 0.515 0.000 0.949 455 D HN 0.631 nan 8.370 nan 0.000 0.446 456 H N 0.014 119.299 119.070 0.358 0.000 2.353 456 H HA -0.018 4.541 4.556 0.005 0.000 0.300 456 H C 1.798 177.208 175.328 0.138 0.000 1.090 456 H CA 1.808 58.028 56.048 0.287 0.000 1.327 456 H CB -0.353 29.540 29.762 0.218 0.000 1.383 456 H HN 0.177 nan 8.280 nan 0.000 0.508 457 A N 0.690 123.638 122.820 0.214 0.000 2.076 457 A HA -0.081 4.242 4.320 0.004 0.000 0.220 457 A C 2.770 180.309 177.584 -0.076 0.000 1.160 457 A CA 1.503 53.576 52.037 0.059 0.000 0.653 457 A CB -0.660 18.409 19.000 0.114 0.000 0.801 457 A HN 0.322 nan 8.150 nan 0.000 0.455 458 V N -1.059 118.807 119.914 -0.080 0.000 2.283 458 V HA -0.149 3.974 4.120 0.004 0.000 0.239 458 V C 2.515 178.545 176.094 -0.106 0.000 1.035 458 V CA 1.629 63.866 62.300 -0.105 0.000 1.018 458 V CB -0.764 31.015 31.823 -0.073 0.000 0.658 458 V HN 0.318 nan 8.190 nan 0.000 0.459 459 V N 1.421 121.293 119.914 -0.070 0.000 2.324 459 V HA -0.270 3.852 4.120 0.004 0.000 0.250 459 V C 2.767 178.819 176.094 -0.069 0.000 1.060 459 V CA 2.542 64.791 62.300 -0.086 0.000 1.042 459 V CB -0.929 30.835 31.823 -0.099 0.000 0.650 459 V HN 0.762 nan 8.190 nan 0.000 0.450 460 S N 0.875 116.478 115.700 -0.162 0.000 2.368 460 S HA -0.087 4.386 4.470 0.004 0.000 0.224 460 S C 2.111 176.592 174.600 -0.199 0.000 1.029 460 S CA 1.280 59.324 58.200 -0.260 0.000 0.988 460 S CB -1.038 61.743 63.200 -0.698 0.000 0.838 460 S HN 0.546 nan 8.310 nan 0.000 0.462 461 G N 1.180 109.866 108.800 -0.190 0.000 2.498 461 G HA2 -0.090 3.873 3.960 0.004 0.000 0.219 461 G HA3 -0.090 3.873 3.960 0.004 0.000 0.219 461 G C 1.549 176.341 174.900 -0.180 0.000 1.119 461 G CA 0.370 45.371 45.100 -0.165 0.000 0.766 461 G HN 0.473 nan 8.290 nan 0.000 0.552 462 R N -0.690 119.710 120.500 -0.166 0.000 2.046 462 R HA 0.122 4.464 4.340 0.004 0.000 0.223 462 R C 2.489 178.691 176.300 -0.163 0.000 1.179 462 R CA 0.872 56.869 56.100 -0.171 0.000 0.952 462 R CB -0.586 29.625 30.300 -0.148 0.000 0.843 462 R HN 0.306 nan 8.270 nan 0.000 0.439 463 L N 1.350 122.503 121.223 -0.117 0.000 2.089 463 L HA -0.213 4.129 4.340 0.004 0.000 0.213 463 L C 2.125 178.904 176.870 -0.152 0.000 1.079 463 L CA 2.284 57.070 54.840 -0.090 0.000 0.758 463 L CB -0.570 41.494 42.059 0.009 0.000 0.891 463 L HN 0.294 nan 8.230 nan 0.000 0.433 464 A N -0.272 122.439 122.820 -0.182 0.000 1.835 464 A HA -0.063 4.260 4.320 0.004 0.000 0.215 464 A C 2.407 179.721 177.584 -0.450 0.000 1.199 464 A CA 1.835 53.695 52.037 -0.295 0.000 0.615 464 A CB -1.775 17.113 19.000 -0.187 0.000 0.838 464 A HN 0.536 nan 8.150 nan 0.000 0.444 465 G N -0.672 107.926 108.800 -0.337 0.000 2.599 465 G HA2 -0.375 3.588 3.960 0.004 0.000 0.219 465 G HA3 -0.375 3.588 3.960 0.004 0.000 0.219 465 G C 1.412 176.113 174.900 -0.332 0.000 1.193 465 G CA 1.481 46.375 45.100 -0.342 0.000 0.778 465 G HN 0.680 nan 8.290 nan 0.000 0.589 466 E N 0.289 120.332 120.200 -0.261 0.000 2.095 466 E HA -0.270 4.082 4.350 0.004 0.000 0.212 466 E C 2.341 178.815 176.600 -0.210 0.000 1.044 466 E CA 1.780 58.060 56.400 -0.199 0.000 0.857 466 E CB -0.315 29.297 29.700 -0.147 0.000 0.764 466 E HN 0.637 nan 8.360 nan 0.000 0.462 467 N N -0.958 117.580 118.700 -0.271 0.000 2.309 467 N HA -0.105 4.638 4.740 0.004 0.000 0.182 467 N C 1.850 177.083 175.510 -0.462 0.000 1.018 467 N CA 0.738 53.630 53.050 -0.264 0.000 0.876 467 N CB -0.020 38.349 38.487 -0.197 0.000 0.972 467 N HN 0.222 nan 8.380 nan 0.000 0.434 468 M N 0.085 119.206 119.600 -0.798 0.000 2.159 468 M HA -0.096 4.386 4.480 0.004 0.000 0.263 468 M C 1.473 177.629 176.300 -0.241 0.000 1.063 468 M CA 1.152 55.908 55.300 -0.907 0.000 1.110 468 M CB -0.414 31.788 32.600 -0.664 0.000 1.374 468 M HN 0.156 nan 8.290 nan 0.000 0.411 469 T N -2.165 112.313 114.554 -0.128 0.000 3.406 469 T HA 0.437 4.789 4.350 0.004 0.000 0.244 469 T C 1.142 175.839 174.700 -0.006 0.000 0.949 469 T CA 0.266 62.369 62.100 0.004 0.000 0.926 469 T CB -0.505 68.346 68.868 -0.028 0.000 1.089 469 T HN 0.655 nan 8.240 nan 0.000 0.604 470 G N 0.479 109.280 108.800 0.000 0.000 2.225 470 G HA2 -0.284 3.679 3.960 0.004 0.000 0.254 470 G HA3 -0.284 3.679 3.960 0.004 0.000 0.254 470 G C 1.295 176.217 174.900 0.037 0.000 0.988 470 G CA 0.174 45.301 45.100 0.045 0.000 0.625 470 G HN 1.102 nan 8.290 nan 0.000 0.527 471 A N 0.587 123.408 122.820 0.001 0.000 1.948 471 A HA 0.375 4.698 4.320 0.004 0.000 0.220 471 A C 2.712 180.319 177.584 0.039 0.000 1.177 471 A CA 2.915 54.956 52.037 0.006 0.000 0.636 471 A CB -0.874 18.110 19.000 -0.027 0.000 0.815 471 A HN 2.587 nan 8.150 nan 0.000 0.449 472 A N -1.811 121.050 122.820 0.068 0.000 2.799 472 A HA -0.233 4.090 4.320 0.004 0.000 0.287 472 A C 0.391 178.022 177.584 0.078 0.000 1.484 472 A CA 1.630 53.726 52.037 0.099 0.000 0.813 472 A CB -2.165 16.891 19.000 0.093 0.000 1.009 472 A HN 0.652 nan 8.150 nan 0.000 0.545 473 K N 0.415 120.855 120.400 0.067 0.000 2.237 473 K HA 0.440 4.763 4.320 0.004 0.000 0.270 473 K C -2.055 174.586 176.600 0.069 0.000 1.015 473 K CA -1.417 54.912 56.287 0.069 0.000 0.949 473 K CB 0.813 33.352 32.500 0.065 0.000 0.976 473 K HN 0.370 nan 8.250 nan 0.000 0.472 474 P HA -0.066 nan 4.420 nan 0.000 0.275 474 P C -1.113 176.222 177.300 0.058 0.000 1.266 474 P CA -0.223 62.867 63.100 -0.017 0.000 0.793 474 P CB 0.367 31.912 31.700 -0.259 0.000 1.074 475 Y N 0.466 120.727 120.300 -0.064 0.000 2.595 475 Y HA 0.277 4.830 4.550 0.004 0.000 0.347 475 Y C -0.690 175.242 175.900 0.055 0.000 1.025 475 Y CA -0.181 57.912 58.100 -0.012 0.000 1.295 475 Y CB -0.069 38.353 38.460 -0.064 0.000 1.147 475 Y HN 0.295 nan 8.280 nan 0.000 0.515 476 W N 7.450 128.596 121.300 -0.255 0.000 2.351 476 W HA 0.272 4.934 4.660 0.004 0.000 0.320 476 W C -1.013 175.365 176.519 -0.235 0.000 0.947 476 W CA -0.525 56.714 57.345 -0.177 0.000 1.565 476 W CB 0.069 29.489 29.460 -0.067 0.000 1.409 476 W HN 0.628 nan 8.180 nan 0.000 0.399 477 H N 0.881 119.814 119.070 -0.229 0.000 3.086 477 H HA 0.244 4.802 4.556 0.004 0.000 0.353 477 H C -1.038 174.308 175.328 0.030 0.000 1.134 477 H CA -0.340 55.594 56.048 -0.189 0.000 1.248 477 H CB 1.389 30.907 29.762 -0.407 0.000 1.878 477 H HN 0.221 nan 8.280 nan 0.000 0.527 478 Q N 2.914 122.480 119.800 -0.390 0.000 2.390 478 Q HA 0.308 4.650 4.340 0.004 0.000 0.249 478 Q C -0.324 175.326 176.000 -0.583 0.000 0.996 478 Q CA -0.666 54.967 55.803 -0.284 0.000 0.899 478 Q CB 1.479 30.169 28.738 -0.080 0.000 1.216 478 Q HN 0.533 nan 8.270 nan 0.000 0.465 479 S N 3.633 119.197 115.700 -0.227 0.000 2.564 479 S HA 0.427 4.900 4.470 0.004 0.000 0.278 479 S C -0.125 174.646 174.600 0.284 0.000 1.333 479 S CA -0.544 57.704 58.200 0.080 0.000 1.048 479 S CB 0.324 63.745 63.200 0.369 0.000 0.900 479 S HN 0.605 nan 8.310 nan 0.000 0.505 480 M N 4.210 124.023 119.600 0.356 0.000 2.644 480 M HA 0.848 5.331 4.480 0.004 0.000 0.316 480 M C -1.262 175.219 176.300 0.302 0.000 1.200 480 M CA -0.808 54.665 55.300 0.288 0.000 0.944 480 M CB 1.669 34.397 32.600 0.213 0.000 1.691 480 M HN 0.586 nan 8.290 nan 0.000 0.471 481 F N 2.332 122.233 119.950 -0.081 0.000 2.591 481 F HA 0.847 5.373 4.527 -0.002 0.000 0.309 481 F C -2.134 173.694 175.800 0.047 0.000 1.098 481 F CA -0.744 57.138 58.000 -0.197 0.000 0.937 481 F CB 1.457 39.904 39.000 -0.921 0.000 1.250 481 F HN 0.962 nan 8.300 nan 0.000 0.447 482 W N 3.322 123.951 121.300 -1.119 0.000 3.032 482 W HA 0.835 5.502 4.660 0.013 0.000 0.341 482 W C -1.914 174.003 176.519 -1.004 0.000 1.202 482 W CA -1.274 55.569 57.345 -0.837 0.000 1.132 482 W CB 1.517 30.799 29.460 -0.296 0.000 1.465 482 W HN 0.675 nan 8.180 nan 0.000 0.576 483 S N 1.139 116.564 115.700 -0.459 0.000 2.566 483 S HA 0.311 4.784 4.470 0.004 0.000 0.273 483 S C -2.124 172.564 174.600 0.146 0.000 1.157 483 S CA -0.593 57.429 58.200 -0.296 0.000 0.938 483 S CB 1.012 64.087 63.200 -0.208 0.000 1.087 483 S HN 0.440 nan 8.310 nan 0.000 0.474 484 D N 3.460 123.948 120.400 0.147 0.000 2.441 484 D HA 0.292 4.934 4.640 0.004 0.000 0.231 484 D C -0.200 176.161 176.300 0.103 0.000 1.073 484 D CA -0.241 53.861 54.000 0.170 0.000 0.850 484 D CB 1.087 42.037 40.800 0.250 0.000 1.062 484 D HN 0.464 nan 8.370 nan 0.000 0.524 485 L N 2.958 124.262 121.223 0.136 0.000 2.415 485 L HA 0.269 4.612 4.340 0.004 0.000 0.269 485 L C 1.491 178.300 176.870 -0.101 0.000 1.244 485 L CA -0.072 54.834 54.840 0.111 0.000 1.113 485 L CB -0.928 41.276 42.059 0.243 0.000 1.352 485 L HN 0.594 nan 8.230 nan 0.000 0.433 486 G N 4.403 112.993 108.800 -0.350 0.000 2.575 486 G HA2 -0.280 3.682 3.960 0.004 0.000 0.267 486 G HA3 -0.280 3.682 3.960 0.004 0.000 0.267 486 G C -1.979 172.050 174.900 -1.451 0.000 1.264 486 G CA -0.180 44.267 45.100 -1.089 0.000 0.935 486 G HN 0.501 nan 8.290 nan 0.000 0.568 487 P HA 0.152 nan 4.420 nan 0.000 0.227 487 P C 0.937 177.918 177.300 -0.531 0.000 1.161 487 P CA 1.521 63.977 63.100 -1.074 0.000 0.788 487 P CB 0.088 31.444 31.700 -0.574 0.000 0.822 488 D N -1.139 119.062 120.400 -0.331 0.000 2.197 488 D HA 0.001 4.644 4.640 0.004 0.000 0.212 488 D C 0.391 176.632 176.300 -0.099 0.000 0.963 488 D CA 0.906 54.817 54.000 -0.149 0.000 0.864 488 D CB -0.083 40.695 40.800 -0.037 0.000 1.009 488 D HN -0.063 nan 8.370 nan 0.000 0.479 489 V N 0.330 120.207 119.914 -0.061 0.000 2.398 489 V HA 0.730 4.853 4.120 0.004 0.000 0.286 489 V C 0.475 176.534 176.094 -0.060 0.000 1.026 489 V CA -0.806 61.483 62.300 -0.019 0.000 0.868 489 V CB 1.535 33.471 31.823 0.187 0.000 0.982 489 V HN 0.106 nan 8.190 nan 0.000 0.443 490 G N 3.101 111.844 108.800 -0.094 0.000 2.530 490 G HA2 0.679 4.642 3.960 0.004 0.000 0.316 490 G HA3 0.679 4.642 3.960 0.004 0.000 0.316 490 G C -1.698 173.072 174.900 -0.215 0.000 1.298 490 G CA -0.374 44.782 45.100 0.095 0.000 0.948 490 G HN 0.471 nan 8.290 nan 0.000 0.486 491 Y N 0.175 120.551 120.300 0.128 0.000 2.549 491 Y HA 0.647 5.201 4.550 0.007 0.000 0.339 491 Y C 0.520 176.383 175.900 -0.062 0.000 1.053 491 Y CA -0.636 57.483 58.100 0.033 0.000 1.105 491 Y CB 2.661 41.145 38.460 0.041 0.000 1.258 491 Y HN 0.438 nan 8.280 nan 0.000 0.478 492 E N 0.827 121.074 120.200 0.078 0.000 2.343 492 E HA 0.759 5.112 4.350 0.004 0.000 0.278 492 E C -1.559 175.040 176.600 -0.001 0.000 0.910 492 E CA -0.957 55.441 56.400 -0.003 0.000 0.757 492 E CB 2.496 32.178 29.700 -0.030 0.000 1.218 492 E HN 0.666 nan 8.360 nan 0.000 0.435 493 A N 2.761 125.579 122.820 -0.003 0.000 2.479 493 A HA 0.918 5.241 4.320 0.004 0.000 0.296 493 A C -1.357 176.254 177.584 0.046 0.000 1.121 493 A CA -0.608 51.439 52.037 0.017 0.000 0.743 493 A CB 1.811 20.837 19.000 0.043 0.000 1.323 493 A HN 0.467 nan 8.150 nan 0.000 0.415 494 I N 0.185 120.775 120.570 0.032 0.000 2.718 494 I HA 0.499 4.672 4.170 0.004 0.000 0.285 494 I C -0.038 176.104 176.117 0.041 0.000 1.680 494 I CA 1.445 62.791 61.300 0.075 0.000 1.068 494 I CB 1.104 39.159 38.000 0.092 0.000 1.544 494 I HN 2.196 nan 8.210 nan 0.000 0.443 495 G N 5.943 114.776 108.800 0.055 0.000 2.428 495 G HA2 -0.097 3.866 3.960 0.004 0.000 0.202 495 G HA3 -0.097 3.866 3.960 0.004 0.000 0.202 495 G C -1.450 173.442 174.900 -0.014 0.000 1.247 495 G CA -0.266 44.853 45.100 0.031 0.000 1.020 495 G HN 0.851 nan 8.290 nan 0.000 0.529 496 L N 1.442 122.655 121.223 -0.017 0.000 2.328 496 L HA 0.564 4.906 4.340 0.004 0.000 0.280 496 L C 0.921 177.701 176.870 -0.150 0.000 1.111 496 L CA -0.492 54.330 54.840 -0.029 0.000 0.909 496 L CB 0.491 42.572 42.059 0.037 0.000 1.277 496 L HN 1.065 nan 8.230 nan 0.000 0.433 497 V N 1.132 120.876 119.914 -0.283 0.000 2.488 497 V HA 0.601 4.723 4.120 0.004 0.000 0.277 497 V C -0.271 175.760 176.094 -0.105 0.000 1.046 497 V CA -0.371 61.593 62.300 -0.561 0.000 0.986 497 V CB 1.124 32.680 31.823 -0.445 0.000 0.989 497 V HN 0.711 nan 8.190 nan 0.000 0.475 498 D N 2.888 123.388 120.400 0.165 0.000 2.726 498 D HA 0.170 4.813 4.640 0.004 0.000 0.203 498 D C 0.679 177.175 176.300 0.326 0.000 1.297 498 D CA 0.300 54.431 54.000 0.218 0.000 0.863 498 D CB 2.466 43.360 40.800 0.157 0.000 1.669 498 D HN 0.667 nan 8.370 nan 0.000 0.561 499 S N 1.043 116.864 115.700 0.201 0.000 2.461 499 S HA -0.120 4.353 4.470 0.004 0.000 0.228 499 S C 1.740 176.386 174.600 0.077 0.000 1.005 499 S CA 1.116 59.397 58.200 0.135 0.000 0.942 499 S CB -0.129 63.120 63.200 0.082 0.000 0.776 499 S HN 0.401 nan 8.310 nan 0.000 0.514 500 S N 1.313 117.058 115.700 0.075 0.000 2.522 500 S HA 0.232 4.704 4.470 0.004 0.000 0.227 500 S C 0.636 175.266 174.600 0.051 0.000 0.986 500 S CA -0.286 57.944 58.200 0.050 0.000 0.929 500 S CB -0.717 62.507 63.200 0.041 0.000 0.769 500 S HN 0.487 nan 8.310 nan 0.000 0.529 501 L N 1.517 122.786 121.223 0.076 0.000 2.421 501 L HA 0.472 4.815 4.340 0.004 0.000 0.263 501 L C -2.257 174.624 176.870 0.019 0.000 1.122 501 L CA -2.628 52.254 54.840 0.069 0.000 0.804 501 L CB -0.107 42.029 42.059 0.128 0.000 1.150 501 L HN -0.029 nan 8.230 nan 0.000 0.457 502 P HA 0.119 nan 4.420 nan 0.000 0.269 502 P C -0.891 176.362 177.300 -0.078 0.000 1.217 502 P CA 0.059 63.148 63.100 -0.017 0.000 0.783 502 P CB 0.558 32.263 31.700 0.007 0.000 0.898 503 T N 0.184 114.683 114.554 -0.092 0.000 3.159 503 T HA 0.351 4.704 4.350 0.004 0.000 0.343 503 T C -1.312 173.346 174.700 -0.069 0.000 1.364 503 T CA -0.392 61.605 62.100 -0.172 0.000 1.102 503 T CB 1.039 69.721 68.868 -0.310 0.000 1.263 503 T HN 0.003 nan 8.240 nan 0.000 0.477 504 V N 2.148 122.051 119.914 -0.018 0.000 2.444 504 V HA 0.822 4.944 4.120 0.004 0.000 0.294 504 V C 0.517 176.586 176.094 -0.041 0.000 1.022 504 V CA -0.563 61.764 62.300 0.045 0.000 0.850 504 V CB 1.803 33.724 31.823 0.163 0.000 0.992 504 V HN 1.057 nan 8.190 nan 0.000 0.426 505 G N 3.272 112.013 108.800 -0.098 0.000 2.416 505 G HA2 0.697 4.660 3.960 0.004 0.000 0.329 505 G HA3 0.697 4.660 3.960 0.004 0.000 0.329 505 G C -1.228 173.404 174.900 -0.445 0.000 1.173 505 G CA -0.546 44.364 45.100 -0.316 0.000 0.929 505 G HN 0.616 nan 8.290 nan 0.000 0.475 506 V N 1.170 120.607 119.914 -0.796 0.000 2.686 506 V HA 0.649 4.772 4.120 0.004 0.000 0.306 506 V C -1.024 174.578 176.094 -0.820 0.000 1.065 506 V CA -0.757 61.197 62.300 -0.577 0.000 0.894 506 V CB 1.212 32.894 31.823 -0.234 0.000 1.004 506 V HN 0.676 nan 8.190 nan 0.000 0.424 507 F N 1.755 121.653 119.950 -0.086 0.000 2.588 507 F HA 0.935 5.465 4.527 0.005 0.000 0.314 507 F C 0.367 176.009 175.800 -0.263 0.000 1.069 507 F CA -0.668 57.202 58.000 -0.217 0.000 0.931 507 F CB 2.379 41.113 39.000 -0.443 0.000 1.260 507 F HN 0.721 nan 8.300 nan 0.000 0.465 508 A N 1.332 124.143 122.820 -0.014 0.000 2.524 508 A HA 0.655 4.978 4.320 0.004 0.000 0.286 508 A C -1.287 176.261 177.584 -0.059 0.000 1.203 508 A CA -1.038 51.018 52.037 0.032 0.000 0.736 508 A CB 1.441 20.496 19.000 0.092 0.000 1.322 508 A HN 0.683 nan 8.150 nan 0.000 0.424 509 K N 0.313 120.713 120.400 -0.000 0.000 2.350 509 K HA 0.436 4.759 4.320 0.004 0.000 0.279 509 K C -0.139 176.420 176.600 -0.068 0.000 1.027 509 K CA 0.277 56.553 56.287 -0.017 0.000 0.969 509 K CB 0.961 33.463 32.500 0.003 0.000 0.954 509 K HN 0.725 nan 8.250 nan 0.000 0.474 510 A N 3.118 125.883 122.820 -0.092 0.000 2.294 510 A HA 0.148 4.471 4.320 0.004 0.000 0.316 510 A C 0.172 177.713 177.584 -0.071 0.000 1.359 510 A CA -0.383 51.579 52.037 -0.125 0.000 0.956 510 A CB 0.726 19.596 19.000 -0.216 0.000 1.155 510 A HN 0.688 nan 8.150 nan 0.000 0.544 511 T N 1.736 116.256 114.554 -0.057 0.000 2.802 511 T HA 0.317 4.670 4.350 0.004 0.000 0.305 511 T C 1.747 176.424 174.700 -0.038 0.000 1.053 511 T CA 0.438 62.515 62.100 -0.038 0.000 1.058 511 T CB 0.461 69.310 68.868 -0.032 0.000 0.988 511 T HN 1.163 nan 8.240 nan 0.000 0.539 512 A N 2.348 125.151 122.820 -0.029 0.000 2.104 512 A HA -0.187 4.135 4.320 0.004 0.000 0.223 512 A C 2.121 179.681 177.584 -0.039 0.000 1.164 512 A CA 2.084 54.103 52.037 -0.030 0.000 0.659 512 A CB -0.639 18.348 19.000 -0.022 0.000 0.808 512 A HN 0.874 nan 8.150 nan 0.000 0.465 513 Q N -0.251 119.529 119.800 -0.034 0.000 2.398 513 Q HA 0.019 4.362 4.340 0.004 0.000 0.204 513 Q C -0.260 175.725 176.000 -0.024 0.000 0.932 513 Q CA 0.702 56.484 55.803 -0.035 0.000 0.916 513 Q CB 0.309 29.035 28.738 -0.020 0.000 1.024 513 Q HN 0.543 nan 8.270 nan 0.000 0.504 514 D N 1.948 122.343 120.400 -0.008 0.000 2.994 514 D HA 0.073 4.715 4.640 0.004 0.000 0.240 514 D C -0.560 175.805 176.300 0.109 0.000 1.195 514 D CA 0.019 54.060 54.000 0.068 0.000 0.957 514 D CB -0.543 40.237 40.800 -0.034 0.000 1.105 514 D HN 0.275 nan 8.370 nan 0.000 0.477 515 N N -1.664 117.030 118.700 -0.010 0.000 2.598 515 N HA 0.177 4.920 4.740 0.004 0.000 0.263 515 N C -2.765 172.421 175.510 -0.541 0.000 1.254 515 N CA -1.362 51.605 53.050 -0.137 0.000 0.863 515 N CB 2.029 40.434 38.487 -0.136 0.000 1.586 515 N HN -0.338 nan 8.380 nan 0.000 0.491 516 P HA -0.168 nan 4.420 nan 0.000 0.216 516 P C 1.395 178.501 177.300 -0.323 0.000 1.150 516 P CA 1.763 64.522 63.100 -0.570 0.000 0.843 516 P CB 0.399 31.883 31.700 -0.360 0.000 0.787 517 K N -0.319 119.917 120.400 -0.273 0.000 2.001 517 K HA -0.139 4.184 4.320 0.004 0.000 0.214 517 K C 2.116 178.665 176.600 -0.083 0.000 1.050 517 K CA 2.168 58.407 56.287 -0.080 0.000 0.934 517 K CB -0.558 31.890 32.500 -0.085 0.000 0.718 517 K HN -0.036 nan 8.250 nan 0.000 0.443 518 S N 0.206 115.814 115.700 -0.153 0.000 2.402 518 S HA -0.071 4.402 4.470 0.004 0.000 0.229 518 S C 1.926 176.424 174.600 -0.170 0.000 1.021 518 S CA 0.933 59.054 58.200 -0.130 0.000 0.974 518 S CB -0.181 62.950 63.200 -0.116 0.000 0.800 518 S HN 0.527 nan 8.310 nan 0.000 0.484 519 A N 1.287 123.915 122.820 -0.319 0.000 1.933 519 A HA -0.115 4.207 4.320 0.004 0.000 0.218 519 A C 2.295 179.761 177.584 -0.196 0.000 1.175 519 A CA 2.044 53.871 52.037 -0.350 0.000 0.628 519 A CB -1.153 17.375 19.000 -0.788 0.000 0.814 519 A HN 0.479 nan 8.150 nan 0.000 0.444 520 T N -0.444 114.028 114.554 -0.137 0.000 2.812 520 T HA -0.075 4.278 4.350 0.004 0.000 0.264 520 T C 1.784 176.464 174.700 -0.033 0.000 1.042 520 T CA 1.408 63.481 62.100 -0.043 0.000 1.140 520 T CB -0.204 68.708 68.868 0.074 0.000 0.870 520 T HN 0.629 nan 8.240 nan 0.000 0.445 521 E N 1.152 121.335 120.200 -0.028 0.000 2.049 521 E HA -0.202 4.150 4.350 0.004 0.000 0.198 521 E C 2.509 179.088 176.600 -0.036 0.000 1.007 521 E CA 1.254 57.639 56.400 -0.024 0.000 0.809 521 E CB -0.114 29.573 29.700 -0.022 0.000 0.749 521 E HN 0.509 nan 8.360 nan 0.000 0.450 522 Q N -0.182 119.587 119.800 -0.052 0.000 2.050 522 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 522 Q C 2.188 178.162 176.000 -0.042 0.000 0.980 522 Q CA 1.808 57.583 55.803 -0.047 0.000 0.840 522 Q CB 0.035 28.739 28.738 -0.056 0.000 0.898 522 Q HN 0.247 nan 8.270 nan 0.000 0.424 523 S N -1.973 113.696 115.700 -0.051 0.000 2.575 523 S HA 0.241 4.714 4.470 0.004 0.000 0.215 523 S C 1.425 176.002 174.600 -0.039 0.000 0.966 523 S CA 0.341 58.514 58.200 -0.045 0.000 0.911 523 S CB 0.854 64.019 63.200 -0.057 0.000 0.780 523 S HN 0.549 nan 8.310 nan 0.000 0.514 524 G N 0.727 109.505 108.800 -0.036 0.000 2.284 524 G HA2 -0.287 3.676 3.960 0.004 0.000 0.261 524 G HA3 -0.287 3.676 3.960 0.004 0.000 0.261 524 G C 0.248 175.127 174.900 -0.035 0.000 0.997 524 G CA 0.636 45.717 45.100 -0.032 0.000 0.621 524 G HN 0.991 nan 8.290 nan 0.000 0.534 525 T N -0.735 113.795 114.554 -0.040 0.000 2.863 525 T HA 0.619 4.971 4.350 0.004 0.000 0.285 525 T C 0.659 175.330 174.700 -0.050 0.000 1.009 525 T CA 0.731 62.807 62.100 -0.040 0.000 0.989 525 T CB 1.571 70.416 68.868 -0.038 0.000 1.004 525 T HN 1.193 nan 8.240 nan 0.000 0.455 526 G N 4.141 112.920 108.800 -0.035 0.000 4.486 526 G HA2 0.446 4.408 3.960 0.004 0.000 0.306 526 G HA3 0.446 4.408 3.960 0.004 0.000 0.306 526 G C -0.204 174.689 174.900 -0.012 0.000 1.331 526 G CA -0.316 44.764 45.100 -0.032 0.000 1.113 526 G HN 0.634 nan 8.290 nan 0.000 0.594 527 I N 0.916 121.435 120.570 -0.085 0.000 2.595 527 I HA 0.304 4.477 4.170 0.004 0.000 0.275 527 I C 1.197 176.988 176.117 -0.544 0.000 1.092 527 I CA -0.837 60.367 61.300 -0.159 0.000 1.145 527 I CB 1.409 39.397 38.000 -0.021 0.000 1.276 527 I HN 0.109 nan 8.210 nan 0.000 0.497 528 R N 3.423 123.216 120.500 -1.178 0.000 2.134 528 R HA -0.238 4.104 4.340 0.004 0.000 0.248 528 R C 2.352 178.241 176.300 -0.684 0.000 1.143 528 R CA 2.522 57.976 56.100 -1.077 0.000 0.957 528 R CB -0.307 29.042 30.300 -1.584 0.000 0.867 528 R HN 0.693 nan 8.270 nan 0.000 0.441 529 S N -0.189 115.051 115.700 -0.766 0.000 2.392 529 S HA -0.246 4.227 4.470 0.004 0.000 0.232 529 S C 1.738 176.293 174.600 -0.075 0.000 1.041 529 S CA 1.661 59.742 58.200 -0.199 0.000 1.026 529 S CB -0.379 62.872 63.200 0.086 0.000 0.845 529 S HN 0.562 nan 8.310 nan 0.000 0.465 530 E N 1.375 121.519 120.200 -0.094 0.000 2.028 530 E HA -0.113 4.240 4.350 0.004 0.000 0.191 530 E C 2.642 179.208 176.600 -0.056 0.000 0.988 530 E CA 1.500 57.879 56.400 -0.035 0.000 0.799 530 E CB -0.322 29.368 29.700 -0.016 0.000 0.755 530 E HN 0.845 nan 8.360 nan 0.000 0.447 531 S N 1.086 116.724 115.700 -0.104 0.000 2.383 531 S HA -0.134 4.339 4.470 0.004 0.000 0.227 531 S C 1.765 176.335 174.600 -0.051 0.000 1.026 531 S CA 0.858 59.010 58.200 -0.080 0.000 0.981 531 S CB -0.113 63.022 63.200 -0.108 0.000 0.818 531 S HN 0.124 nan 8.310 nan 0.000 0.472 532 E N 1.678 121.844 120.200 -0.056 0.000 2.285 532 E HA 0.068 4.421 4.350 0.004 0.000 0.194 532 E C 1.297 177.903 176.600 0.011 0.000 0.997 532 E CA 1.026 57.419 56.400 -0.010 0.000 0.845 532 E CB -0.514 29.183 29.700 -0.005 0.000 0.782 532 E HN 0.906 nan 8.360 nan 0.000 0.491 533 T N -0.688 113.869 114.554 0.005 0.000 0.541 533 T HA -0.263 4.090 4.350 0.004 0.000 0.774 533 T C 0.243 174.973 174.700 0.050 0.000 0.992 533 T CA 0.725 62.835 62.100 0.017 0.000 4.077 533 T CB -0.862 68.011 68.868 0.008 0.000 2.303 533 T HN 0.183 nan 8.240 nan 0.000 0.398 534 E N 0.718 120.938 120.200 0.032 0.000 2.869 534 E HA 0.437 4.789 4.350 0.004 0.000 0.207 534 E C 0.148 176.781 176.600 0.055 0.000 0.986 534 E CA 0.091 56.521 56.400 0.049 0.000 1.131 534 E CB 0.638 30.274 29.700 -0.106 0.000 1.098 534 E HN 0.828 nan 8.360 nan 0.000 0.459 535 S N -0.001 115.731 115.700 0.054 0.000 2.617 535 S HA 0.387 4.859 4.470 0.004 0.000 0.283 535 S C -0.052 174.576 174.600 0.046 0.000 1.189 535 S CA -0.855 57.364 58.200 0.032 0.000 1.036 535 S CB 1.916 65.119 63.200 0.005 0.000 1.014 535 S HN 0.141 nan 8.310 nan 0.000 0.522 536 E N 1.204 121.416 120.200 0.020 0.000 2.102 536 E HA 0.524 4.877 4.350 0.004 0.000 0.263 536 E C -0.122 176.473 176.600 -0.008 0.000 0.894 536 E CA -0.768 55.640 56.400 0.013 0.000 0.746 536 E CB 0.934 30.629 29.700 -0.008 0.000 1.129 536 E HN 0.936 nan 8.360 nan 0.000 0.416 537 A N 3.603 126.420 122.820 -0.004 0.000 2.600 537 A HA -0.094 4.228 4.320 0.004 0.000 0.244 537 A C 1.480 179.049 177.584 -0.026 0.000 1.016 537 A CA 0.918 52.944 52.037 -0.018 0.000 0.778 537 A CB -0.107 18.878 19.000 -0.025 0.000 0.920 537 A HN 0.930 nan 8.150 nan 0.000 0.513 538 S N 2.661 118.343 115.700 -0.030 0.000 2.456 538 S HA -0.189 4.284 4.470 0.004 0.000 0.232 538 S C 0.516 175.096 174.600 -0.032 0.000 1.046 538 S CA 1.792 59.972 58.200 -0.033 0.000 1.175 538 S CB -0.412 62.770 63.200 -0.031 0.000 1.129 538 S HN 0.813 nan 8.310 nan 0.000 0.420 539 E N 0.026 120.208 120.200 -0.031 0.000 2.308 539 E HA 0.562 4.915 4.350 0.004 0.000 0.275 539 E C -1.457 175.126 176.600 -0.030 0.000 0.890 539 E CA -0.620 55.764 56.400 -0.028 0.000 0.754 539 E CB 1.864 31.549 29.700 -0.026 0.000 1.207 539 E HN 0.245 nan 8.360 nan 0.000 0.426 540 I N 2.413 122.967 120.570 -0.026 0.000 2.465 540 I HA 0.339 4.511 4.170 0.004 0.000 0.291 540 I C 0.412 176.517 176.117 -0.021 0.000 1.014 540 I CA -0.533 60.748 61.300 -0.032 0.000 1.093 540 I CB 1.280 39.258 38.000 -0.037 0.000 1.267 540 I HN 0.594 nan 8.210 nan 0.000 0.431 541 T N 3.383 117.922 114.554 -0.025 0.000 2.858 541 T HA 0.634 4.986 4.350 0.004 0.000 0.285 541 T C -0.180 174.507 174.700 -0.021 0.000 1.052 541 T CA -0.798 61.293 62.100 -0.016 0.000 1.009 541 T CB 1.908 70.768 68.868 -0.014 0.000 1.241 541 T HN 0.166 nan 8.240 nan 0.000 0.542 542 I N 3.244 123.808 120.570 -0.011 0.000 2.363 542 I HA 0.302 4.475 4.170 0.004 0.000 0.292 542 I C -2.005 174.103 176.117 -0.016 0.000 1.075 542 I CA -2.440 58.853 61.300 -0.013 0.000 1.333 542 I CB 0.005 38.005 38.000 0.001 0.000 1.415 542 I HN 0.542 nan 8.210 nan 0.000 0.502 543 P HA 0.415 nan 4.420 nan 0.000 0.297 543 P C -2.598 174.694 177.300 -0.013 0.000 1.342 543 P CA -1.721 61.366 63.100 -0.022 0.000 0.801 543 P CB 0.232 31.912 31.700 -0.033 0.000 0.920 544 P HA -0.020 nan 4.420 nan 0.000 0.261 544 P C 0.674 177.971 177.300 -0.004 0.000 1.173 544 P CA 0.329 63.427 63.100 -0.004 0.000 0.760 544 P CB 0.167 31.865 31.700 -0.004 0.000 0.783 555 E N 2.923 123.236 120.200 0.189 0.000 2.459 555 E HA 0.547 4.900 4.350 0.004 0.000 0.275 555 E C 0.671 177.428 176.600 0.261 0.000 0.987 555 E CA -0.339 56.170 56.400 0.182 0.000 0.828 555 E CB 2.193 31.970 29.700 0.127 0.000 1.428 555 E HN 0.802 nan 8.360 nan 0.000 0.457 556 G N 0.126 109.030 108.800 0.174 0.000 2.394 556 G HA2 -0.199 3.764 3.960 0.004 0.000 0.215 556 G HA3 -0.199 3.764 3.960 0.004 0.000 0.215 556 G C 0.988 175.901 174.900 0.022 0.000 1.165 556 G CA 0.664 45.815 45.100 0.085 0.000 0.784 556 G HN 0.367 nan 8.290 nan 0.000 0.535 557 E N 0.627 120.873 120.200 0.077 0.000 2.347 557 E HA 0.024 4.377 4.350 0.004 0.000 0.196 557 E C 1.119 177.823 176.600 0.174 0.000 1.008 557 E CA 0.649 57.099 56.400 0.084 0.000 0.852 557 E CB 0.099 29.836 29.700 0.062 0.000 0.783 557 E HN 0.322 nan 8.360 nan 0.000 0.505 558 D N -0.706 119.836 120.400 0.237 0.000 2.319 558 D HA -0.024 4.619 4.640 0.004 0.000 0.230 558 D C -0.501 175.990 176.300 0.318 0.000 1.094 558 D CA 0.037 54.179 54.000 0.235 0.000 0.856 558 D CB -0.096 40.809 40.800 0.174 0.000 0.915 558 D HN 0.105 nan 8.370 nan 0.000 0.517 559 Y N 0.379 120.774 120.300 0.158 0.000 2.757 559 Y HA 0.290 4.842 4.550 0.003 0.000 0.344 559 Y C 1.791 177.772 175.900 0.136 0.000 1.263 559 Y CA 0.719 58.923 58.100 0.173 0.000 1.493 559 Y CB 0.723 39.293 38.460 0.183 0.000 1.342 559 Y HN 0.037 nan 8.280 nan 0.000 0.627 560 G N 1.600 110.380 108.800 -0.033 0.000 3.680 560 G HA2 0.110 4.072 3.960 0.004 0.000 0.211 560 G HA3 0.110 4.072 3.960 0.004 0.000 0.211 560 G C -0.537 173.572 174.900 -1.317 0.000 1.509 560 G CA -0.363 44.453 45.100 -0.474 0.000 0.868 560 G HN 0.475 nan 8.290 nan 0.000 0.759 561 K N -0.074 119.859 120.400 -0.779 0.000 2.328 561 K HA 0.806 5.129 4.320 0.004 0.000 0.246 561 K C -0.445 176.080 176.600 -0.124 0.000 0.955 561 K CA -0.538 55.339 56.287 -0.684 0.000 0.817 561 K CB 2.800 35.063 32.500 -0.395 0.000 1.208 561 K HN 0.649 nan 8.250 nan 0.000 0.432 562 G N 0.100 108.926 108.800 0.043 0.000 2.451 562 G HA2 0.432 4.394 3.960 0.004 0.000 0.292 562 G HA3 0.432 4.394 3.960 0.004 0.000 0.292 562 G C -2.069 172.761 174.900 -0.118 0.000 1.427 562 G CA -0.581 44.627 45.100 0.181 0.000 0.792 562 G HN 0.542 nan 8.290 nan 0.000 0.498 563 V N 0.006 119.659 119.914 -0.436 0.000 2.789 563 V HA 0.830 4.953 4.120 0.004 0.000 0.311 563 V C -1.074 174.526 176.094 -0.823 0.000 1.073 563 V CA -0.958 60.924 62.300 -0.695 0.000 0.921 563 V CB 1.693 32.897 31.823 -1.031 0.000 1.009 563 V HN 0.686 nan 8.190 nan 0.000 0.426 564 I N 6.316 126.461 120.570 -0.708 0.000 2.447 564 I HA 0.459 4.631 4.170 0.004 0.000 0.287 564 I C -1.214 174.639 176.117 -0.439 0.000 1.023 564 I CA -0.277 60.706 61.300 -0.527 0.000 1.083 564 I CB 1.775 39.685 38.000 -0.151 0.000 1.245 564 I HN 0.499 nan 8.210 nan 0.000 0.434 565 F N 5.602 125.518 119.950 -0.057 0.000 2.410 565 F HA 0.406 4.937 4.527 0.006 0.000 0.349 565 F C -0.430 175.361 175.800 -0.015 0.000 1.117 565 F CA -0.672 57.347 58.000 0.031 0.000 1.104 565 F CB 0.697 39.692 39.000 -0.008 0.000 1.122 565 F HN 0.259 nan 8.300 nan 0.000 0.483 566 Y N 4.101 124.512 120.300 0.184 0.000 2.353 566 Y HA 0.571 5.123 4.550 0.003 0.000 0.340 566 Y C -0.286 175.688 175.900 0.123 0.000 0.972 566 Y CA -0.774 57.400 58.100 0.123 0.000 1.157 566 Y CB 0.911 39.427 38.460 0.092 0.000 1.157 566 Y HN 0.373 nan 8.280 nan 0.000 0.495 567 L N 4.237 125.566 121.223 0.177 0.000 2.362 567 L HA 0.734 5.077 4.340 0.004 0.000 0.271 567 L C -0.456 176.476 176.870 0.103 0.000 1.002 567 L CA -1.012 53.906 54.840 0.129 0.000 0.818 567 L CB 2.381 44.492 42.059 0.087 0.000 1.298 567 L HN 0.466 nan 8.230 nan 0.000 0.420 568 R N 1.785 122.339 120.500 0.089 0.000 2.515 568 R HA 0.296 4.639 4.340 0.004 0.000 0.291 568 R C -1.091 175.240 176.300 0.052 0.000 1.046 568 R CA -0.262 55.879 56.100 0.068 0.000 0.914 568 R CB 0.947 31.290 30.300 0.072 0.000 1.191 568 R HN 0.782 nan 8.270 nan 0.000 0.435 569 D N 3.451 123.875 120.400 0.039 0.000 3.076 569 D HA -0.221 4.421 4.640 0.004 0.000 0.218 569 D C -0.538 175.776 176.300 0.024 0.000 1.156 569 D CA 1.259 55.276 54.000 0.028 0.000 0.921 569 D CB -0.684 40.132 40.800 0.026 0.000 1.113 569 D HN 0.884 nan 8.370 nan 0.000 0.418 570 K N -1.656 118.763 120.400 0.031 0.000 3.230 570 K HA -0.214 4.109 4.320 0.004 0.000 0.285 570 K C -0.373 176.249 176.600 0.037 0.000 1.196 570 K CA 0.901 57.206 56.287 0.031 0.000 0.838 570 K CB -1.105 31.405 32.500 0.017 0.000 1.262 570 K HN 0.271 nan 8.250 nan 0.000 0.492 571 V N 1.255 121.199 119.914 0.050 0.000 2.472 571 V HA 0.232 4.355 4.120 0.004 0.000 0.290 571 V C 0.673 176.828 176.094 0.102 0.000 1.037 571 V CA -0.912 61.425 62.300 0.061 0.000 0.908 571 V CB 1.897 33.748 31.823 0.048 0.000 0.985 571 V HN 0.004 nan 8.190 nan 0.000 0.454 572 V N 5.649 125.644 119.914 0.134 0.000 2.390 572 V HA 0.112 4.234 4.120 0.004 0.000 0.260 572 V C 0.464 176.656 176.094 0.164 0.000 1.043 572 V CA -0.008 62.391 62.300 0.165 0.000 1.047 572 V CB 0.620 32.541 31.823 0.163 0.000 1.066 572 V HN 0.753 nan 8.190 nan 0.000 0.481 573 V N 2.021 122.039 119.914 0.173 0.000 2.572 573 V HA 0.946 5.068 4.120 0.004 0.000 0.274 573 V C 0.357 176.548 176.094 0.162 0.000 1.075 573 V CA 0.034 62.421 62.300 0.145 0.000 1.237 573 V CB 0.142 32.032 31.823 0.112 0.000 1.517 573 V HN 1.140 nan 8.190 nan 0.000 0.616 574 G N 1.131 110.040 108.800 0.181 0.000 2.277 574 G HA2 0.406 4.369 3.960 0.004 0.000 0.272 574 G HA3 0.406 4.369 3.960 0.004 0.000 0.272 574 G C -1.649 173.376 174.900 0.209 0.000 1.692 574 G CA -0.652 44.517 45.100 0.116 0.000 0.926 574 G HN 0.470 nan 8.290 nan 0.000 0.720 575 I N 0.806 121.424 120.570 0.079 0.000 2.686 575 I HA 0.615 4.787 4.170 0.004 0.000 0.295 575 I C -0.415 175.696 176.117 -0.010 0.000 1.114 575 I CA -1.228 60.126 61.300 0.090 0.000 1.038 575 I CB 2.670 40.727 38.000 0.094 0.000 1.238 575 I HN 0.400 nan 8.210 nan 0.000 0.420 576 V N 6.763 126.677 119.914 0.000 0.000 2.487 576 V HA 0.437 4.560 4.120 0.004 0.000 0.298 576 V C -0.392 175.647 176.094 -0.091 0.000 1.028 576 V CA -0.563 61.744 62.300 0.011 0.000 0.860 576 V CB 1.923 33.839 31.823 0.154 0.000 0.991 576 V HN 0.425 nan 8.190 nan 0.000 0.427 577 L N 4.408 125.582 121.223 -0.082 0.000 2.277 577 L HA 0.396 4.739 4.340 0.004 0.000 0.284 577 L C -0.967 175.849 176.870 -0.090 0.000 1.028 577 L CA -0.249 54.486 54.840 -0.174 0.000 0.835 577 L CB 1.118 43.036 42.059 -0.234 0.000 1.215 577 L HN 0.767 nan 8.230 nan 0.000 0.425 578 W N 6.105 127.250 121.300 -0.257 0.000 2.342 578 W HA 0.257 4.919 4.660 0.004 0.000 0.310 578 W C 0.781 177.039 176.519 -0.434 0.000 1.128 578 W CA -0.474 56.673 57.345 -0.330 0.000 1.322 578 W CB 0.295 29.624 29.460 -0.218 0.000 1.251 578 W HN 0.552 nan 8.180 nan 0.000 0.439 579 N N 3.378 121.577 118.700 -0.835 0.000 2.725 579 N HA -0.201 4.542 4.740 0.004 0.000 0.249 579 N C -1.293 173.714 175.510 -0.838 0.000 1.103 579 N CA 1.144 53.678 53.050 -0.859 0.000 0.707 579 N CB -1.374 36.566 38.487 -0.911 0.000 1.043 579 N HN 0.254 nan 8.380 nan 0.000 0.553 580 V N 1.287 120.582 119.914 -1.032 0.000 2.487 580 V HA 0.618 4.741 4.120 0.004 0.000 0.298 580 V C -0.123 175.493 176.094 -0.796 0.000 1.028 580 V CA -0.487 61.433 62.300 -0.633 0.000 0.860 580 V CB 1.372 33.011 31.823 -0.305 0.000 0.991 580 V HN 0.089 nan 8.190 nan 0.000 0.427 581 F N 3.268 123.196 119.950 -0.037 0.000 2.577 581 F HA 0.551 5.079 4.527 0.002 0.000 0.318 581 F C 0.922 176.715 175.800 -0.012 0.000 1.065 581 F CA -0.884 57.096 58.000 -0.034 0.000 0.929 581 F CB 1.777 40.737 39.000 -0.066 0.000 1.237 581 F HN 0.541 nan 8.300 nan 0.000 0.468 582 N N 0.181 118.985 118.700 0.175 0.000 2.753 582 N HA -0.189 4.553 4.740 0.004 0.000 0.251 582 N C 0.522 176.069 175.510 0.061 0.000 1.097 582 N CA 0.501 53.603 53.050 0.088 0.000 0.786 582 N CB -0.790 37.736 38.487 0.065 0.000 1.137 582 N HN 0.518 nan 8.380 nan 0.000 0.566 583 R N -0.404 120.146 120.500 0.084 0.000 2.437 583 R HA 0.282 4.625 4.340 0.004 0.000 0.257 583 R C 1.838 178.212 176.300 0.124 0.000 0.927 583 R CA -0.306 55.842 56.100 0.080 0.000 1.078 583 R CB -0.211 30.194 30.300 0.175 0.000 1.161 583 R HN 0.223 nan 8.270 nan 0.000 0.529 584 M N 2.244 121.911 119.600 0.113 0.000 2.149 584 M HA -0.001 4.482 4.480 0.004 0.000 0.261 584 M C -1.121 175.237 176.300 0.096 0.000 1.064 584 M CA 1.400 56.771 55.300 0.118 0.000 1.102 584 M CB -1.034 31.620 32.600 0.090 0.000 1.369 584 M HN -0.136 nan 8.290 nan 0.000 0.408 585 P HA -0.161 nan 4.420 nan 0.000 0.215 585 P C 1.661 178.979 177.300 0.029 0.000 1.157 585 P CA 1.712 64.836 63.100 0.040 0.000 0.874 585 P CB -0.265 31.444 31.700 0.015 0.000 0.790 586 I N -0.620 119.948 120.570 -0.002 0.000 2.142 586 I HA -0.270 3.903 4.170 0.004 0.000 0.240 586 I C 2.411 178.549 176.117 0.035 0.000 1.078 586 I CA 1.565 62.838 61.300 -0.045 0.000 1.343 586 I CB -1.131 36.749 38.000 -0.200 0.000 1.046 586 I HN -0.098 nan 8.210 nan 0.000 0.405 587 A N 1.015 123.921 122.820 0.143 0.000 1.927 587 A HA -0.288 4.034 4.320 0.004 0.000 0.220 587 A C 2.382 180.065 177.584 0.164 0.000 1.185 587 A CA 2.120 54.313 52.037 0.261 0.000 0.639 587 A CB -0.722 18.469 19.000 0.317 0.000 0.820 587 A HN 0.368 nan 8.150 nan 0.000 0.451 588 R N -0.704 119.865 120.500 0.114 0.000 2.066 588 R HA -0.121 4.221 4.340 0.004 0.000 0.232 588 R C 2.343 178.683 176.300 0.067 0.000 1.131 588 R CA 1.654 57.804 56.100 0.084 0.000 0.955 588 R CB -0.293 30.049 30.300 0.069 0.000 0.851 588 R HN 0.588 nan 8.270 nan 0.000 0.432 589 K N 1.484 121.913 120.400 0.049 0.000 2.034 589 K HA -0.183 4.140 4.320 0.004 0.000 0.214 589 K C 1.766 178.400 176.600 0.056 0.000 1.051 589 K CA 1.828 58.134 56.287 0.032 0.000 0.931 589 K CB -0.443 32.063 32.500 0.011 0.000 0.715 589 K HN 0.133 nan 8.250 nan 0.000 0.446 590 I N 0.335 120.953 120.570 0.081 0.000 2.194 590 I HA -0.293 3.879 4.170 0.004 0.000 0.246 590 I C 2.292 178.488 176.117 0.133 0.000 1.093 590 I CA 1.583 62.953 61.300 0.117 0.000 1.355 590 I CB -0.328 37.755 38.000 0.138 0.000 1.046 590 I HN 0.196 nan 8.210 nan 0.000 0.413 591 I N 0.291 120.936 120.570 0.124 0.000 2.353 591 I HA -0.219 3.954 4.170 0.004 0.000 0.248 591 I C 2.503 178.673 176.117 0.088 0.000 1.119 591 I CA 0.997 62.366 61.300 0.116 0.000 1.417 591 I CB -0.237 37.831 38.000 0.114 0.000 1.078 591 I HN 0.073 nan 8.210 nan 0.000 0.421 592 K N 1.179 121.623 120.400 0.072 0.000 2.148 592 K HA -0.167 4.155 4.320 0.004 0.000 0.204 592 K C 1.492 178.118 176.600 0.045 0.000 1.050 592 K CA 1.424 57.744 56.287 0.055 0.000 0.942 592 K CB -0.223 32.296 32.500 0.032 0.000 0.724 592 K HN 0.161 nan 8.250 nan 0.000 0.446 593 D N -0.110 120.318 120.400 0.046 0.000 2.221 593 D HA -0.068 4.575 4.640 0.004 0.000 0.204 593 D C 1.002 177.321 176.300 0.031 0.000 0.982 593 D CA 1.455 55.476 54.000 0.035 0.000 0.857 593 D CB -0.417 40.411 40.800 0.047 0.000 0.934 593 D HN 0.431 nan 8.370 nan 0.000 0.475 594 G N 1.017 109.849 108.800 0.052 0.000 2.296 594 G HA2 -0.351 3.611 3.960 0.004 0.000 0.282 594 G HA3 -0.351 3.611 3.960 0.004 0.000 0.282 594 G C 0.274 175.179 174.900 0.009 0.000 1.014 594 G CA 0.658 45.785 45.100 0.045 0.000 0.812 594 G HN 0.334 nan 8.290 nan 0.000 0.508 595 E N -0.754 119.432 120.200 -0.024 0.000 2.385 595 E HA 0.442 4.794 4.350 0.004 0.000 0.254 595 E C 0.454 176.911 176.600 -0.239 0.000 1.228 595 E CA -0.358 55.951 56.400 -0.152 0.000 0.956 595 E CB 0.476 30.029 29.700 -0.246 0.000 1.116 595 E HN 0.502 nan 8.360 nan 0.000 0.507 596 Q N 0.379 119.966 119.800 -0.355 0.000 2.353 596 Q HA 0.334 4.677 4.340 0.004 0.000 0.268 596 Q C -1.506 174.215 176.000 -0.465 0.000 1.045 596 Q CA -0.539 55.089 55.803 -0.291 0.000 0.811 596 Q CB 1.702 30.367 28.738 -0.122 0.000 1.305 596 Q HN 0.387 nan 8.270 nan 0.000 0.447 597 H N 0.594 119.623 119.070 -0.067 0.000 2.708 597 H HA 0.152 4.711 4.556 0.004 0.000 0.320 597 H C -0.117 175.169 175.328 -0.071 0.000 0.991 597 H CA -0.531 55.471 56.048 -0.077 0.000 1.243 597 H CB 1.109 30.799 29.762 -0.120 0.000 1.446 597 H HN 0.650 nan 8.280 nan 0.000 0.502 598 E N 1.514 121.734 120.200 0.033 0.000 2.204 598 E HA -0.146 4.207 4.350 0.004 0.000 0.195 598 E C 0.039 176.648 176.600 0.015 0.000 0.990 598 E CA 0.962 57.370 56.400 0.014 0.000 0.821 598 E CB 0.381 30.082 29.700 0.001 0.000 0.750 598 E HN 0.473 nan 8.360 nan 0.000 0.477 599 D N -0.168 120.246 120.400 0.023 0.000 2.469 599 D HA 0.132 4.774 4.640 0.004 0.000 0.251 599 D C 0.339 176.624 176.300 -0.024 0.000 1.173 599 D CA -0.207 53.796 54.000 0.005 0.000 0.882 599 D CB 1.272 42.078 40.800 0.009 0.000 1.129 599 D HN 0.000 nan 8.370 nan 0.000 0.549 600 L N 3.113 124.298 121.223 -0.063 0.000 2.492 600 L HA -0.013 4.330 4.340 0.004 0.000 0.223 600 L C 1.591 178.419 176.870 -0.071 0.000 1.132 600 L CA 0.188 54.919 54.840 -0.182 0.000 0.850 600 L CB 0.051 41.961 42.059 -0.248 0.000 0.966 600 L HN 0.237 nan 8.230 nan 0.000 0.454 601 N N -0.039 118.664 118.700 0.004 0.000 2.216 601 N HA -0.141 4.602 4.740 0.004 0.000 0.183 601 N C 1.596 177.136 175.510 0.050 0.000 1.017 601 N CA 0.901 53.980 53.050 0.049 0.000 0.861 601 N CB -0.033 38.474 38.487 0.034 0.000 0.986 601 N HN 0.242 nan 8.380 nan 0.000 0.428 602 E N 0.393 120.605 120.200 0.020 0.000 2.338 602 E HA -0.035 4.317 4.350 0.004 0.000 0.197 602 E C 1.607 178.210 176.600 0.006 0.000 1.007 602 E CA 0.415 56.826 56.400 0.017 0.000 0.849 602 E CB 0.173 29.879 29.700 0.010 0.000 0.774 602 E HN 0.199 nan 8.360 nan 0.000 0.506 603 V N 0.851 120.749 119.914 -0.025 0.000 2.788 603 V HA -0.082 4.041 4.120 0.004 0.000 0.251 603 V C 2.382 178.582 176.094 0.177 0.000 1.068 603 V CA 1.278 63.547 62.300 -0.051 0.000 1.090 603 V CB -0.524 31.099 31.823 -0.333 0.000 0.710 603 V HN 0.181 nan 8.190 nan 0.000 0.467 604 A N -0.021 122.961 122.820 0.270 0.000 1.902 604 A HA -0.195 4.127 4.320 0.004 0.000 0.217 604 A C 2.239 180.014 177.584 0.318 0.000 1.181 604 A CA 1.571 53.861 52.037 0.422 0.000 0.623 604 A CB -0.469 18.690 19.000 0.265 0.000 0.818 604 A HN 0.440 nan 8.150 nan 0.000 0.443 605 K N -0.273 120.219 120.400 0.153 0.000 2.442 605 K HA -0.101 4.222 4.320 0.004 0.000 0.200 605 K C 1.289 177.898 176.600 0.014 0.000 1.045 605 K CA 0.592 56.928 56.287 0.081 0.000 0.937 605 K CB -0.281 32.246 32.500 0.045 0.000 0.757 605 K HN 0.353 nan 8.250 nan 0.000 0.474 606 L N -0.429 120.759 121.223 -0.057 0.000 2.376 606 L HA -0.081 4.262 4.340 0.004 0.000 0.219 606 L C 1.056 177.663 176.870 -0.439 0.000 1.133 606 L CA 1.465 56.127 54.840 -0.296 0.000 0.816 606 L CB -0.484 41.282 42.059 -0.488 0.000 0.933 606 L HN 0.097 nan 8.230 nan 0.000 0.449 607 F N -0.892 119.059 119.950 0.002 0.000 2.708 607 F HA 0.217 4.748 4.527 0.006 0.000 0.300 607 F C 1.002 176.781 175.800 -0.034 0.000 1.118 607 F CA -0.545 57.442 58.000 -0.022 0.000 1.307 607 F CB -0.637 38.342 39.000 -0.036 0.000 0.986 607 F HN 0.078 nan 8.300 nan 0.000 0.522 608 N N 1.606 120.357 118.700 0.084 0.000 2.714 608 N HA -0.176 4.566 4.740 0.004 0.000 0.253 608 N C -1.078 174.465 175.510 0.056 0.000 1.024 608 N CA 0.026 53.103 53.050 0.046 0.000 0.726 608 N CB -0.566 37.933 38.487 0.020 0.000 0.908 608 N HN 0.019 nan 8.380 nan 0.000 0.542 609 I N 1.801 122.426 120.570 0.093 0.000 2.354 609 I HA 0.240 4.413 4.170 0.004 0.000 0.286 609 I C 0.975 177.176 176.117 0.140 0.000 1.007 609 I CA 0.086 61.443 61.300 0.095 0.000 1.167 609 I CB 0.535 38.591 38.000 0.094 0.000 1.320 609 I HN 0.460 nan 8.210 nan 0.000 0.458 610 H N 0.000 119.072 119.070 0.003 0.000 2.539 610 H HA 0.000 4.558 4.556 0.004 0.000 0.296 610 H CA 0.000 56.051 56.048 0.006 0.000 1.023 610 H CB 0.000 29.767 29.762 0.009 0.000 1.292 610 H HN 0.000 nan 8.280 nan 0.000 0.496