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 2oib_1_C DATA FIRST_RESID 161 DATA SEQUENCE SDTRFHSFSF YELKNVTNNF DERPISXXXX KMGXXGFGVV YKGYVNNTTV DATA SEQUENCE AVKKLAXXXX XXXEELKQQF DQEIKVMAKC QHENLVELLG FSSDGDDLCL DATA SEQUENCE VYVYMPNGSL LDRLSCLDGT PPLSWHMRCK IAQGAANGIN FLHENHHIHR DATA SEQUENCE DIKSANILLD EAFTAKISDF GLARAXXXXA QXVMXXRIVG TTAYMAPEAL DATA SEQUENCE RGEITPKSDI YSFGVVLLEI ITGLPAVDEH REPQLLLDIK EEIEDEEKTI DATA SEQUENCE EDYIDKKMND ADSTSVEAMY SVASQCLHEK KNKRPDIKKV QQLLQEMT 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 161 S HA 0.000 nan 4.470 nan 0.000 0.327 161 S C 0.000 174.658 174.600 0.097 0.000 1.055 161 S CA 0.000 58.281 58.200 0.136 0.000 1.107 161 S CB 0.000 63.276 63.200 0.126 0.000 0.593 162 D N 1.847 122.257 120.400 0.017 0.000 2.323 162 D HA 0.124 4.763 4.640 -0.001 0.000 0.209 162 D C 1.652 177.894 176.300 -0.097 0.000 0.973 162 D CA 1.731 55.721 54.000 -0.017 0.000 0.874 162 D CB 0.171 40.961 40.800 -0.017 0.000 0.930 162 D HN 0.672 nan 8.370 nan 0.000 0.521 163 T N -2.180 112.298 114.554 -0.126 0.000 3.054 163 T HA 0.177 4.527 4.350 -0.001 0.000 0.255 163 T C 0.738 175.285 174.700 -0.254 0.000 1.035 163 T CA -0.591 61.408 62.100 -0.168 0.000 0.941 163 T CB 0.397 69.200 68.868 -0.109 0.000 1.026 163 T HN 0.109 nan 8.240 nan 0.000 0.533 164 R N -0.102 120.198 120.500 -0.333 0.000 2.744 164 R HA 0.694 5.033 4.340 -0.001 0.000 0.279 164 R C -1.462 174.480 176.300 -0.597 0.000 0.977 164 R CA -0.972 54.878 56.100 -0.416 0.000 0.906 164 R CB 0.787 30.887 30.300 -0.333 0.000 1.197 164 R HN -0.021 nan 8.270 nan 0.000 0.463 165 F N 1.269 121.049 119.950 -0.283 0.000 2.471 165 F HA 0.232 4.759 4.527 -0.000 0.000 0.353 165 F C 0.567 176.028 175.800 -0.565 0.000 1.113 165 F CA 0.202 58.017 58.000 -0.309 0.000 1.262 165 F CB 0.588 39.527 39.000 -0.101 0.000 1.146 165 F HN 0.480 nan 8.300 nan 0.000 0.578 166 H N -0.574 118.326 119.070 -0.283 0.000 2.502 166 H HA 0.397 4.953 4.556 -0.001 0.000 0.338 166 H C -0.496 174.333 175.328 -0.832 0.000 1.155 166 H CA -0.779 54.907 56.048 -0.604 0.000 1.237 166 H CB 1.597 30.760 29.762 -1.000 0.000 1.534 166 H HN 0.457 nan 8.280 nan 0.000 0.523 167 S N 2.361 117.783 115.700 -0.463 0.000 2.429 167 S HA 0.386 4.855 4.470 -0.001 0.000 0.302 167 S C -1.120 173.318 174.600 -0.271 0.000 1.115 167 S CA -0.662 57.388 58.200 -0.249 0.000 1.095 167 S CB -0.283 62.934 63.200 0.028 0.000 0.987 167 S HN 0.382 nan 8.310 nan 0.000 0.474 168 F N 2.879 122.850 119.950 0.035 0.000 2.422 168 F HA 0.404 4.931 4.527 -0.001 0.000 0.333 168 F C 1.086 176.948 175.800 0.103 0.000 1.095 168 F CA -0.719 57.311 58.000 0.050 0.000 1.038 168 F CB 1.552 40.565 39.000 0.023 0.000 1.156 168 F HN 0.576 nan 8.300 nan 0.000 0.483 169 S N 2.627 118.494 115.700 0.278 0.000 2.549 169 S HA 0.063 4.533 4.470 -0.001 0.000 0.279 169 S C 0.881 175.622 174.600 0.235 0.000 1.321 169 S CA -0.625 57.724 58.200 0.248 0.000 1.054 169 S CB 0.217 63.558 63.200 0.235 0.000 0.899 169 S HN 0.697 nan 8.310 nan 0.000 0.497 170 F N 2.709 122.673 119.950 0.024 0.000 2.154 170 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 170 F C 1.487 177.214 175.800 -0.122 0.000 1.087 170 F CA 1.495 59.442 58.000 -0.089 0.000 1.274 170 F CB -0.366 38.460 39.000 -0.291 0.000 1.009 170 F HN 0.765 nan 8.300 nan 0.000 0.485 171 Y N -0.109 120.268 120.300 0.128 0.000 2.314 171 Y HA -0.145 4.405 4.550 -0.001 0.000 0.293 171 Y C 2.534 178.372 175.900 -0.103 0.000 1.129 171 Y CA 1.327 59.425 58.100 -0.002 0.000 1.201 171 Y CB -0.637 37.873 38.460 0.083 0.000 0.999 171 Y HN 0.162 nan 8.280 nan 0.000 0.541 172 E N 0.800 121.054 120.200 0.091 0.000 2.077 172 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 172 E C 1.938 178.467 176.600 -0.118 0.000 0.989 172 E CA 1.208 57.618 56.400 0.017 0.000 0.800 172 E CB -0.221 29.533 29.700 0.090 0.000 0.746 172 E HN 0.463 nan 8.360 nan 0.000 0.452 173 L N 0.599 121.716 121.223 -0.176 0.000 2.046 173 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 173 L C 2.800 179.260 176.870 -0.683 0.000 1.077 173 L CA 1.343 55.997 54.840 -0.310 0.000 0.747 173 L CB -0.471 41.483 42.059 -0.175 0.000 0.896 173 L HN 0.117 nan 8.230 nan 0.000 0.432 174 K N 0.586 120.477 120.400 -0.850 0.000 2.032 174 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 174 K C 2.064 178.270 176.600 -0.656 0.000 1.048 174 K CA 1.747 57.343 56.287 -1.151 0.000 0.927 174 K CB -0.168 31.942 32.500 -0.651 0.000 0.712 174 K HN 0.283 nan 8.250 nan 0.000 0.441 175 N N 0.473 118.967 118.700 -0.343 0.000 2.043 175 N HA -0.159 4.581 4.740 -0.001 0.000 0.193 175 N C 1.727 177.113 175.510 -0.208 0.000 1.037 175 N CA 2.086 55.013 53.050 -0.206 0.000 0.851 175 N CB 0.024 38.451 38.487 -0.100 0.000 1.027 175 N HN 0.196 nan 8.380 nan 0.000 0.422 176 V N -0.962 118.828 119.914 -0.207 0.000 3.380 176 V HA 0.074 4.193 4.120 -0.001 0.000 0.268 176 V C 1.571 177.585 176.094 -0.133 0.000 1.168 176 V CA 1.564 63.795 62.300 -0.115 0.000 1.156 176 V CB -0.688 31.102 31.823 -0.055 0.000 0.785 176 V HN 0.450 nan 8.190 nan 0.000 0.487 177 T N -2.796 111.577 114.554 -0.301 0.000 3.215 177 T HA 0.285 4.635 4.350 -0.001 0.000 0.271 177 T C 0.401 174.922 174.700 -0.299 0.000 1.012 177 T CA -0.020 61.904 62.100 -0.293 0.000 0.899 177 T CB -0.874 67.728 68.868 -0.443 0.000 1.089 177 T HN 0.418 nan 8.240 nan 0.000 0.552 178 N N 3.563 122.119 118.700 -0.239 0.000 2.667 178 N HA -0.183 4.557 4.740 -0.001 0.000 0.263 178 N C -0.545 174.830 175.510 -0.226 0.000 1.038 178 N CA 0.876 53.817 53.050 -0.181 0.000 0.749 178 N CB -1.806 36.627 38.487 -0.090 0.000 0.892 178 N HN 0.600 nan 8.380 nan 0.000 0.546 179 N N -0.548 117.943 118.700 -0.349 0.000 2.740 179 N HA -0.255 4.485 4.740 -0.001 0.000 0.248 179 N C -0.724 174.618 175.510 -0.279 0.000 1.062 179 N CA 1.268 54.124 53.050 -0.323 0.000 0.704 179 N CB -1.732 36.690 38.487 -0.108 0.000 0.968 179 N HN 0.621 nan 8.380 nan 0.000 0.547 180 F N -1.603 118.087 119.950 -0.432 0.000 2.667 180 F HA -0.236 4.291 4.527 -0.001 0.000 0.250 180 F C 0.672 176.168 175.800 -0.507 0.000 1.029 180 F CA 0.359 57.826 58.000 -0.888 0.000 0.944 180 F CB -0.936 37.490 39.000 -0.957 0.000 0.994 180 F HN 0.085 nan 8.300 nan 0.000 0.842 181 D N 2.240 122.570 120.400 -0.117 0.000 2.363 181 D HA 0.049 4.689 4.640 -0.001 0.000 0.263 181 D C 1.032 177.514 176.300 0.302 0.000 1.258 181 D CA 0.242 54.294 54.000 0.086 0.000 0.907 181 D CB 0.540 41.375 40.800 0.058 0.000 1.107 181 D HN 0.553 nan 8.370 nan 0.000 0.495 182 E N 2.599 122.970 120.200 0.285 0.000 2.416 182 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 182 E C 0.295 176.991 176.600 0.160 0.000 1.091 182 E CA -0.056 56.522 56.400 0.295 0.000 0.889 182 E CB 0.190 30.026 29.700 0.227 0.000 1.015 182 E HN 0.434 nan 8.360 nan 0.000 0.479 183 R N 1.000 121.584 120.500 0.140 0.000 2.457 183 R HA 0.382 4.721 4.340 -0.001 0.000 0.284 183 R C -2.514 173.836 176.300 0.084 0.000 1.024 183 R CA -1.931 54.223 56.100 0.092 0.000 1.025 183 R CB 0.088 30.432 30.300 0.074 0.000 1.063 183 R HN -0.256 nan 8.270 nan 0.000 0.493 184 P HA 0.042 nan 4.420 nan 0.000 0.270 184 P C -0.305 177.029 177.300 0.056 0.000 1.223 184 P CA -0.145 62.986 63.100 0.052 0.000 0.785 184 P CB 0.590 32.315 31.700 0.041 0.000 0.923 185 I N 0.469 121.072 120.570 0.056 0.000 2.581 185 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 185 I C 1.016 177.163 176.117 0.049 0.000 1.047 185 I CA 0.282 61.616 61.300 0.057 0.000 1.374 185 I CB 0.452 38.490 38.000 0.063 0.000 1.423 185 I HN 0.299 nan 8.210 nan 0.000 0.549 192 M N 1.290 120.847 119.600 -0.073 0.000 2.556 192 M HA 0.289 4.768 4.480 -0.001 0.000 0.264 192 M C 0.970 177.245 176.300 -0.041 0.000 1.163 192 M CA 0.804 56.092 55.300 -0.020 0.000 1.186 192 M CB 0.913 33.517 32.600 0.007 0.000 1.321 192 M HN 0.729 nan 8.290 nan 0.000 0.485 197 F N 1.714 121.675 119.950 0.019 0.000 2.606 197 F HA 0.681 5.208 4.527 -0.001 0.000 0.347 197 F C 0.467 176.288 175.800 0.036 0.000 1.207 197 F CA -0.270 57.745 58.000 0.025 0.000 1.306 197 F CB 0.274 39.292 39.000 0.030 0.000 1.657 197 F HN 0.914 nan 8.300 nan 0.000 0.606 198 G N 0.185 108.943 108.800 -0.070 0.000 2.350 198 G HA2 0.296 4.256 3.960 -0.001 0.000 0.305 198 G HA3 0.296 4.256 3.960 -0.001 0.000 0.305 198 G C -1.729 173.109 174.900 -0.103 0.000 1.479 198 G CA -0.956 44.066 45.100 -0.130 0.000 0.949 198 G HN 0.310 nan 8.290 nan 0.000 0.651 199 V N -0.065 119.773 119.914 -0.127 0.000 2.567 199 V HA 0.611 4.731 4.120 -0.001 0.000 0.289 199 V C 0.572 176.434 176.094 -0.388 0.000 1.049 199 V CA -0.713 61.423 62.300 -0.273 0.000 0.969 199 V CB 1.490 33.098 31.823 -0.359 0.000 0.995 199 V HN 0.722 nan 8.190 nan 0.000 0.471 200 V N 4.831 124.501 119.914 -0.406 0.000 2.435 200 V HA 0.496 4.616 4.120 -0.001 0.000 0.290 200 V C -0.851 175.008 176.094 -0.391 0.000 1.030 200 V CA -0.533 61.619 62.300 -0.247 0.000 0.881 200 V CB 1.131 32.910 31.823 -0.072 0.000 0.983 200 V HN 0.755 nan 8.190 nan 0.000 0.445 201 Y N 2.153 122.509 120.300 0.094 0.000 2.524 201 Y HA 0.507 5.056 4.550 -0.001 0.000 0.344 201 Y C 0.209 176.122 175.900 0.021 0.000 1.012 201 Y CA -1.098 57.046 58.100 0.073 0.000 1.068 201 Y CB 1.584 40.115 38.460 0.119 0.000 1.249 201 Y HN 0.458 nan 8.280 nan 0.000 0.468 202 K N 1.322 121.797 120.400 0.126 0.000 2.297 202 K HA 0.581 4.901 4.320 -0.001 0.000 0.286 202 K C -0.087 176.417 176.600 -0.159 0.000 1.053 202 K CA -0.079 56.165 56.287 -0.072 0.000 0.940 202 K CB 0.326 32.740 32.500 -0.144 0.000 1.019 202 K HN 0.959 nan 8.250 nan 0.000 0.475 203 G N 2.242 110.860 108.800 -0.304 0.000 2.816 203 G HA2 0.493 4.452 3.960 -0.001 0.000 0.288 203 G HA3 0.493 4.452 3.960 -0.001 0.000 0.288 203 G C -1.779 172.805 174.900 -0.527 0.000 1.334 203 G CA -0.540 44.388 45.100 -0.288 0.000 0.978 203 G HN 0.564 nan 8.290 nan 0.000 0.493 204 Y N -0.178 120.036 120.300 -0.143 0.000 2.484 204 Y HA 0.411 4.961 4.550 -0.001 0.000 0.348 204 Y C -0.307 175.536 175.900 -0.096 0.000 1.103 204 Y CA -0.573 57.454 58.100 -0.120 0.000 1.317 204 Y CB 1.853 40.245 38.460 -0.113 0.000 1.096 204 Y HN 0.333 nan 8.280 nan 0.000 0.568 205 V N 2.305 122.229 119.914 0.016 0.000 2.581 205 V HA 0.346 4.466 4.120 -0.001 0.000 0.303 205 V C 0.122 176.238 176.094 0.038 0.000 1.041 205 V CA -1.261 61.056 62.300 0.028 0.000 0.907 205 V CB 1.740 33.573 31.823 0.016 0.000 0.994 205 V HN 0.808 nan 8.190 nan 0.000 0.442 206 N N 3.173 121.891 118.700 0.030 0.000 2.740 206 N HA -0.230 4.510 4.740 -0.001 0.000 0.248 206 N C 0.467 175.989 175.510 0.020 0.000 1.062 206 N CA 1.081 54.134 53.050 0.004 0.000 0.704 206 N CB -1.295 37.168 38.487 -0.040 0.000 0.968 206 N HN 1.030 nan 8.380 nan 0.000 0.547 207 N N -2.038 116.684 118.700 0.036 0.000 2.693 207 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 207 N C -1.142 174.413 175.510 0.076 0.000 1.119 207 N CA 1.769 54.849 53.050 0.050 0.000 0.717 207 N CB -0.522 37.978 38.487 0.021 0.000 1.071 207 N HN 0.426 nan 8.380 nan 0.000 0.555 208 T N -0.404 114.196 114.554 0.076 0.000 2.841 208 T HA 0.338 4.688 4.350 -0.001 0.000 0.285 208 T C 0.178 174.878 174.700 -0.000 0.000 0.991 208 T CA -0.699 61.433 62.100 0.054 0.000 0.966 208 T CB 1.626 70.515 68.868 0.035 0.000 0.962 208 T HN -0.065 nan 8.240 nan 0.000 0.438 209 T N 3.060 117.568 114.554 -0.077 0.000 2.930 209 T HA 0.462 4.812 4.350 -0.001 0.000 0.306 209 T C 0.547 175.121 174.700 -0.210 0.000 1.045 209 T CA -0.515 61.339 62.100 -0.411 0.000 1.134 209 T CB 0.327 68.807 68.868 -0.648 0.000 0.961 209 T HN 0.665 nan 8.240 nan 0.000 0.545 210 V N -1.164 118.580 119.914 -0.282 0.000 3.159 210 V HA 0.972 5.091 4.120 -0.001 0.000 0.308 210 V C -0.679 175.409 176.094 -0.010 0.000 1.190 210 V CA -1.714 60.544 62.300 -0.070 0.000 1.037 210 V CB 1.763 33.513 31.823 -0.122 0.000 1.060 210 V HN 1.047 nan 8.190 nan 0.000 0.437 211 A N 1.522 124.426 122.820 0.140 0.000 2.288 211 A HA 0.827 5.147 4.320 -0.001 0.000 0.320 211 A C -0.582 177.119 177.584 0.194 0.000 1.217 211 A CA -0.618 51.539 52.037 0.200 0.000 0.840 211 A CB 1.127 20.291 19.000 0.274 0.000 1.179 211 A HN 1.395 nan 8.150 nan 0.000 0.504 212 V N 3.452 123.465 119.914 0.165 0.000 2.334 212 V HA 0.319 4.439 4.120 -0.001 0.000 0.281 212 V C 0.228 176.478 176.094 0.260 0.000 1.016 212 V CA -0.593 61.806 62.300 0.165 0.000 0.832 212 V CB 1.233 33.148 31.823 0.153 0.000 0.999 212 V HN 0.884 nan 8.190 nan 0.000 0.439 213 K N 4.075 124.615 120.400 0.234 0.000 2.253 213 K HA 0.384 4.703 4.320 -0.001 0.000 0.277 213 K C -0.170 176.499 176.600 0.116 0.000 1.053 213 K CA -0.696 55.701 56.287 0.184 0.000 0.892 213 K CB 0.646 33.299 32.500 0.254 0.000 1.102 213 K HN 0.568 nan 8.250 nan 0.000 0.469 214 K N 5.562 126.017 120.400 0.091 0.000 2.273 214 K HA 0.147 4.466 4.320 -0.001 0.000 0.287 214 K C -0.496 176.054 176.600 -0.083 0.000 1.089 214 K CA -0.223 56.048 56.287 -0.027 0.000 0.909 214 K CB 0.383 32.832 32.500 -0.085 0.000 1.123 214 K HN 0.591 nan 8.250 nan 0.000 0.473 215 L N 4.955 126.115 121.223 -0.105 0.000 2.451 215 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 215 L C 0.453 177.249 176.870 -0.123 0.000 1.258 215 L CA -0.482 54.249 54.840 -0.182 0.000 1.132 215 L CB -0.302 41.655 42.059 -0.169 0.000 1.361 215 L HN 0.756 nan 8.230 nan 0.000 0.438 225 E N 1.571 121.788 120.200 0.029 0.000 2.150 225 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 225 E C 2.044 178.691 176.600 0.078 0.000 0.985 225 E CA 0.640 57.064 56.400 0.041 0.000 0.814 225 E CB 0.341 30.060 29.700 0.031 0.000 0.752 225 E HN 0.059 nan 8.360 nan 0.000 0.466 226 L N 1.357 122.635 121.223 0.092 0.000 2.072 226 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 226 L C 2.306 179.274 176.870 0.164 0.000 1.079 226 L CA 1.535 56.467 54.840 0.154 0.000 0.752 226 L CB -0.255 41.866 42.059 0.104 0.000 0.906 226 L HN 0.007 nan 8.230 nan 0.000 0.436 227 K N 0.162 120.613 120.400 0.085 0.000 2.147 227 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 227 K C 2.054 178.753 176.600 0.165 0.000 1.049 227 K CA 1.377 57.717 56.287 0.089 0.000 0.936 227 K CB -0.009 32.496 32.500 0.009 0.000 0.722 227 K HN 0.413 nan 8.250 nan 0.000 0.446 228 Q N -0.261 119.609 119.800 0.115 0.000 2.123 228 Q HA -0.095 4.245 4.340 -0.001 0.000 0.199 228 Q C 2.013 178.081 176.000 0.113 0.000 0.966 228 Q CA 1.388 57.245 55.803 0.090 0.000 0.845 228 Q CB 0.047 28.815 28.738 0.050 0.000 0.907 228 Q HN 0.445 nan 8.270 nan 0.000 0.439 229 Q N -0.567 119.329 119.800 0.161 0.000 2.378 229 Q HA -0.077 4.262 4.340 -0.001 0.000 0.205 229 Q C 1.566 177.758 176.000 0.320 0.000 0.954 229 Q CA 0.498 56.416 55.803 0.193 0.000 0.901 229 Q CB 0.061 28.903 28.738 0.173 0.000 0.981 229 Q HN 0.329 nan 8.270 nan 0.000 0.483 230 F N 1.926 121.965 119.950 0.149 0.000 2.098 230 F HA -0.179 4.348 4.527 -0.000 0.000 0.294 230 F C 1.655 177.459 175.800 0.007 0.000 1.107 230 F CA 1.362 59.414 58.000 0.086 0.000 1.234 230 F CB 0.162 39.179 39.000 0.028 0.000 1.002 230 F HN -0.021 nan 8.300 nan 0.000 0.472 231 D N -0.051 120.366 120.400 0.029 0.000 2.144 231 D HA -0.190 4.450 4.640 -0.001 0.000 0.200 231 D C 2.038 178.259 176.300 -0.133 0.000 0.978 231 D CA 1.171 55.090 54.000 -0.134 0.000 0.833 231 D CB -0.412 40.378 40.800 -0.017 0.000 0.961 231 D HN 0.354 nan 8.370 nan 0.000 0.470 232 Q N 1.429 121.207 119.800 -0.037 0.000 2.030 232 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 232 Q C 1.910 177.895 176.000 -0.025 0.000 0.986 232 Q CA 1.703 57.496 55.803 -0.017 0.000 0.843 232 Q CB -0.269 28.480 28.738 0.018 0.000 0.904 232 Q HN 0.294 nan 8.270 nan 0.000 0.420 233 E N -0.654 119.543 120.200 -0.006 0.000 2.153 233 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 233 E C 1.938 178.487 176.600 -0.084 0.000 0.988 233 E CA 1.126 57.541 56.400 0.025 0.000 0.811 233 E CB -0.142 29.643 29.700 0.142 0.000 0.746 233 E HN 0.512 nan 8.360 nan 0.000 0.466 234 I N 0.947 121.373 120.570 -0.239 0.000 2.142 234 I HA -0.286 3.884 4.170 -0.001 0.000 0.240 234 I C 2.714 178.670 176.117 -0.267 0.000 1.078 234 I CA 1.151 62.246 61.300 -0.342 0.000 1.343 234 I CB -0.317 37.312 38.000 -0.618 0.000 1.046 234 I HN 0.078 nan 8.210 nan 0.000 0.405 235 K N 1.057 121.336 120.400 -0.202 0.000 2.020 235 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 235 K C 2.130 178.688 176.600 -0.070 0.000 1.050 235 K CA 1.921 58.135 56.287 -0.121 0.000 0.929 235 K CB -0.144 32.314 32.500 -0.070 0.000 0.714 235 K HN 0.102 nan 8.250 nan 0.000 0.443 236 V N 1.473 121.360 119.914 -0.045 0.000 2.287 236 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 236 V C 2.375 178.359 176.094 -0.184 0.000 1.053 236 V CA 2.123 64.389 62.300 -0.058 0.000 1.027 236 V CB -0.338 31.485 31.823 -0.000 0.000 0.646 236 V HN 0.430 nan 8.190 nan 0.000 0.447 237 M N -0.800 118.691 119.600 -0.182 0.000 2.447 237 M HA 0.038 4.518 4.480 -0.001 0.000 0.264 237 M C 2.218 178.500 176.300 -0.030 0.000 1.095 237 M CA 1.251 56.441 55.300 -0.183 0.000 1.125 237 M CB -0.359 32.174 32.600 -0.111 0.000 1.389 237 M HN 0.384 nan 8.290 nan 0.000 0.459 238 A N 0.825 123.604 122.820 -0.069 0.000 1.898 238 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 238 A C 2.161 179.817 177.584 0.120 0.000 1.181 238 A CA 1.679 53.749 52.037 0.055 0.000 0.620 238 A CB -0.411 18.505 19.000 -0.140 0.000 0.819 238 A HN 0.405 nan 8.150 nan 0.000 0.442 239 K N -0.890 119.533 120.400 0.037 0.000 2.031 239 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 239 K C -0.126 176.528 176.600 0.090 0.000 1.049 239 K CA 1.189 57.513 56.287 0.060 0.000 0.939 239 K CB -0.174 32.353 32.500 0.045 0.000 0.717 239 K HN 0.437 nan 8.250 nan 0.000 0.438 240 C N 2.841 122.145 119.300 0.005 0.000 2.218 240 C HA 0.315 4.774 4.460 -0.001 0.000 0.353 240 C C -0.785 174.239 174.990 0.058 0.000 1.070 240 C CA -0.675 58.421 59.018 0.130 0.000 1.497 240 C CB -1.010 26.667 27.740 -0.105 0.000 1.951 240 C HN 0.372 nan 8.230 nan 0.000 0.493 241 Q N 1.974 121.817 119.800 0.070 0.000 2.341 241 Q HA 0.511 4.851 4.340 -0.001 0.000 0.268 241 Q C -0.701 175.102 176.000 -0.328 0.000 1.013 241 Q CA -0.157 55.601 55.803 -0.076 0.000 0.798 241 Q CB 2.081 30.815 28.738 -0.006 0.000 1.253 241 Q HN 0.858 nan 8.270 nan 0.000 0.457 242 H N 0.070 118.847 119.070 -0.487 0.000 3.046 242 H HA 0.094 4.650 4.556 -0.001 0.000 0.361 242 H C 0.054 175.198 175.328 -0.307 0.000 1.235 242 H CA -0.419 55.247 56.048 -0.636 0.000 1.146 242 H CB 1.700 30.764 29.762 -1.164 0.000 1.859 242 H HN 0.628 nan 8.280 nan 0.000 0.548 243 E N 1.830 121.559 120.200 -0.784 0.000 2.267 243 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 243 E C -0.131 176.367 176.600 -0.169 0.000 0.998 243 E CA 1.152 57.303 56.400 -0.415 0.000 0.830 243 E CB 0.118 29.566 29.700 -0.419 0.000 0.751 243 E HN 0.606 nan 8.360 nan 0.000 0.491 244 N N -0.338 118.391 118.700 0.049 0.000 2.321 244 N HA 0.211 4.951 4.740 -0.001 0.000 0.242 244 N C -1.068 174.531 175.510 0.149 0.000 1.141 244 N CA -0.151 52.986 53.050 0.144 0.000 0.864 244 N CB 0.721 39.316 38.487 0.180 0.000 1.100 244 N HN -0.051 nan 8.380 nan 0.000 0.510 245 L N 0.452 121.754 121.223 0.132 0.000 2.381 245 L HA 0.547 4.886 4.340 -0.001 0.000 0.268 245 L C 0.186 177.145 176.870 0.147 0.000 0.997 245 L CA -1.568 53.390 54.840 0.198 0.000 0.818 245 L CB 1.703 43.879 42.059 0.197 0.000 1.310 245 L HN -0.136 nan 8.230 nan 0.000 0.416 246 V N -1.042 119.005 119.914 0.222 0.000 2.872 246 V HA 0.168 4.287 4.120 -0.001 0.000 0.307 246 V C 0.098 176.295 176.094 0.172 0.000 1.072 246 V CA -0.341 62.055 62.300 0.159 0.000 1.148 246 V CB 0.886 32.780 31.823 0.118 0.000 0.954 246 V HN 0.937 nan 8.190 nan 0.000 0.490 247 E N 2.933 123.231 120.200 0.163 0.000 2.174 247 E HA 0.444 4.794 4.350 -0.001 0.000 0.282 247 E C -0.818 175.969 176.600 0.311 0.000 0.992 247 E CA -0.977 55.529 56.400 0.177 0.000 0.803 247 E CB 1.620 31.380 29.700 0.100 0.000 1.090 247 E HN 0.819 nan 8.360 nan 0.000 0.396 248 L N 5.602 127.034 121.223 0.348 0.000 2.360 248 L HA 0.144 4.484 4.340 -0.001 0.000 0.276 248 L C 0.057 177.141 176.870 0.356 0.000 1.121 248 L CA 0.415 55.466 54.840 0.352 0.000 0.845 248 L CB 0.674 42.926 42.059 0.321 0.000 1.143 248 L HN 0.833 nan 8.230 nan 0.000 0.452 249 L N 4.369 125.741 121.223 0.247 0.000 2.357 249 L HA 0.465 4.805 4.340 -0.001 0.000 0.211 249 L C 1.028 178.141 176.870 0.405 0.000 1.075 249 L CA 0.572 55.593 54.840 0.302 0.000 0.830 249 L CB -0.036 42.180 42.059 0.262 0.000 0.996 249 L HN 0.875 nan 8.230 nan 0.000 0.467 250 G N -0.749 108.221 108.800 0.283 0.000 2.335 250 G HA2 0.343 4.303 3.960 -0.001 0.000 0.291 250 G HA3 0.343 4.303 3.960 -0.001 0.000 0.291 250 G C -1.873 173.045 174.900 0.030 0.000 1.261 250 G CA -0.391 44.707 45.100 -0.003 0.000 0.871 250 G HN -0.030 nan 8.290 nan 0.000 0.491 251 F N -1.855 118.361 119.950 0.444 0.000 2.741 251 F HA 0.872 5.398 4.527 -0.001 0.000 0.313 251 F C -0.405 175.658 175.800 0.439 0.000 1.153 251 F CA -1.016 57.178 58.000 0.324 0.000 0.931 251 F CB 1.724 40.830 39.000 0.176 0.000 1.335 251 F HN 0.759 nan 8.300 nan 0.000 0.460 252 S N -0.260 115.833 115.700 0.655 0.000 2.575 252 S HA 0.612 5.081 4.470 -0.001 0.000 0.278 252 S C -0.382 174.401 174.600 0.306 0.000 1.139 252 S CA 0.130 58.609 58.200 0.465 0.000 0.954 252 S CB 1.543 64.969 63.200 0.377 0.000 1.054 252 S HN 1.229 nan 8.310 nan 0.000 0.483 253 S N 1.780 117.598 115.700 0.197 0.000 2.847 253 S HA 0.170 4.639 4.470 -0.001 0.000 0.254 253 S C -0.202 174.373 174.600 -0.041 0.000 1.039 253 S CA -0.154 58.026 58.200 -0.033 0.000 1.113 253 S CB -0.117 63.058 63.200 -0.042 0.000 1.092 253 S HN 0.700 nan 8.310 nan 0.000 0.620 254 D N 1.183 121.603 120.400 0.032 0.000 2.894 254 D HA 0.555 5.195 4.640 -0.001 0.000 0.248 254 D C 0.589 176.815 176.300 -0.124 0.000 1.291 254 D CA -0.307 53.690 54.000 -0.005 0.000 0.840 254 D CB 0.180 41.028 40.800 0.078 0.000 1.044 254 D HN 0.442 nan 8.370 nan 0.000 0.484 255 G N -0.648 107.944 108.800 -0.347 0.000 2.870 255 G HA2 0.248 4.208 3.960 -0.001 0.000 0.299 255 G HA3 0.248 4.208 3.960 -0.001 0.000 0.299 255 G C -0.238 174.170 174.900 -0.820 0.000 1.324 255 G CA -0.634 43.915 45.100 -0.918 0.000 0.808 255 G HN -0.022 nan 8.290 nan 0.000 0.535 256 D N -0.668 119.099 120.400 -1.055 0.000 2.219 256 D HA 0.048 4.688 4.640 -0.001 0.000 0.205 256 D C -0.229 175.821 176.300 -0.416 0.000 0.970 256 D CA 0.903 54.576 54.000 -0.545 0.000 0.851 256 D CB 0.239 40.816 40.800 -0.372 0.000 0.943 256 D HN 0.198 nan 8.370 nan 0.000 0.488 257 D N -0.325 119.785 120.400 -0.483 0.000 2.780 257 D HA 0.243 4.883 4.640 -0.001 0.000 0.242 257 D C -0.304 175.938 176.300 -0.096 0.000 1.135 257 D CA -0.560 53.331 54.000 -0.183 0.000 0.859 257 D CB 1.971 42.731 40.800 -0.066 0.000 1.530 257 D HN 0.025 nan 8.370 nan 0.000 0.493 258 L N 1.211 122.320 121.223 -0.191 0.000 2.410 258 L HA 0.312 4.652 4.340 -0.001 0.000 0.273 258 L C -0.033 176.834 176.870 -0.004 0.000 1.152 258 L CA -0.133 54.535 54.840 -0.287 0.000 0.855 258 L CB 0.447 42.073 42.059 -0.721 0.000 1.129 258 L HN 0.239 nan 8.230 nan 0.000 0.463 259 C N 4.240 123.655 119.300 0.191 0.000 2.563 259 C HA 0.683 5.143 4.460 -0.001 0.000 0.314 259 C C -0.055 175.149 174.990 0.357 0.000 1.199 259 C CA -0.785 58.379 59.018 0.243 0.000 1.564 259 C CB 1.670 29.526 27.740 0.194 0.000 2.173 259 C HN 0.624 nan 8.230 nan 0.000 0.485 260 L N 2.533 123.862 121.223 0.177 0.000 2.365 260 L HA 0.780 5.120 4.340 -0.001 0.000 0.273 260 L C -0.822 175.866 176.870 -0.304 0.000 1.000 260 L CA -0.518 54.305 54.840 -0.028 0.000 0.819 260 L CB 1.805 43.803 42.059 -0.102 0.000 1.284 260 L HN 0.372 nan 8.230 nan 0.000 0.418 261 V N 2.483 122.139 119.914 -0.429 0.000 2.448 261 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 261 V C -1.028 174.791 176.094 -0.458 0.000 1.025 261 V CA -0.703 61.347 62.300 -0.415 0.000 0.859 261 V CB 1.424 32.940 31.823 -0.512 0.000 0.988 261 V HN 0.453 nan 8.190 nan 0.000 0.431 262 Y N 1.717 122.052 120.300 0.058 0.000 2.570 262 Y HA 0.621 5.170 4.550 -0.001 0.000 0.345 262 Y C 0.188 176.133 175.900 0.075 0.000 1.014 262 Y CA -1.382 56.775 58.100 0.094 0.000 1.063 262 Y CB 1.521 40.041 38.460 0.101 0.000 1.272 262 Y HN 0.352 nan 8.280 nan 0.000 0.477 263 V N 2.058 122.120 119.914 0.247 0.000 2.599 263 V HA -0.179 3.941 4.120 -0.001 0.000 0.300 263 V C -0.252 175.941 176.094 0.164 0.000 1.034 263 V CA -0.116 62.281 62.300 0.162 0.000 1.115 263 V CB -0.393 31.495 31.823 0.110 0.000 0.934 263 V HN 0.709 nan 8.190 nan 0.000 0.485 264 Y N 5.936 126.240 120.300 0.007 0.000 2.442 264 Y HA 0.259 4.808 4.550 -0.001 0.000 0.330 264 Y C 0.412 176.288 175.900 -0.039 0.000 1.129 264 Y CA -0.483 57.599 58.100 -0.029 0.000 1.365 264 Y CB 0.651 39.062 38.460 -0.082 0.000 1.233 264 Y HN 0.487 nan 8.280 nan 0.000 0.529 265 M N 9.952 129.175 119.600 -0.628 0.000 2.152 265 M HA 0.182 4.662 4.480 -0.001 0.000 0.354 265 M C -1.800 173.956 176.300 -0.906 0.000 1.173 265 M CA -2.653 52.304 55.300 -0.571 0.000 1.110 265 M CB 0.723 33.125 32.600 -0.329 0.000 1.366 265 M HN 0.545 nan 8.290 nan 0.000 0.415 266 P HA -0.088 nan 4.420 nan 0.000 0.225 266 P C 0.429 177.513 177.300 -0.359 0.000 1.148 266 P CA 1.174 63.942 63.100 -0.553 0.000 0.779 266 P CB 0.316 31.914 31.700 -0.169 0.000 0.780 267 N N -0.306 118.142 118.700 -0.420 0.000 2.251 267 N HA 0.130 4.870 4.740 -0.001 0.000 0.217 267 N C 1.224 176.595 175.510 -0.231 0.000 1.124 267 N CA 0.767 53.588 53.050 -0.381 0.000 0.843 267 N CB 0.576 38.572 38.487 -0.818 0.000 1.024 267 N HN 0.133 nan 8.380 nan 0.000 0.501 268 G N 1.218 109.876 108.800 -0.236 0.000 2.601 268 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.261 268 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.261 268 G C -0.029 174.805 174.900 -0.111 0.000 1.289 268 G CA 0.126 45.139 45.100 -0.145 0.000 0.920 268 G HN 0.456 nan 8.290 nan 0.000 0.571 269 S N -0.864 114.799 115.700 -0.061 0.000 2.672 269 S HA 0.571 5.040 4.470 -0.001 0.000 0.276 269 S C 1.404 176.001 174.600 -0.006 0.000 1.207 269 S CA 0.273 58.446 58.200 -0.045 0.000 1.002 269 S CB 1.774 64.948 63.200 -0.044 0.000 0.998 269 S HN 1.918 nan 8.310 nan 0.000 0.542 270 L N 1.418 122.640 121.223 -0.001 0.000 2.079 270 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 270 L C 2.073 178.962 176.870 0.033 0.000 1.081 270 L CA 1.704 56.560 54.840 0.026 0.000 0.752 270 L CB -1.150 40.919 42.059 0.017 0.000 0.896 270 L HN 0.841 nan 8.230 nan 0.000 0.433 271 L N -0.282 120.956 121.223 0.024 0.000 2.012 271 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 271 L C 2.110 179.004 176.870 0.039 0.000 1.073 271 L CA 2.048 56.911 54.840 0.039 0.000 0.748 271 L CB -1.037 41.044 42.059 0.037 0.000 0.891 271 L HN 0.331 nan 8.230 nan 0.000 0.431 272 D N -0.627 119.791 120.400 0.029 0.000 2.104 272 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 272 D C 2.260 178.589 176.300 0.048 0.000 0.994 272 D CA 1.090 55.110 54.000 0.034 0.000 0.830 272 D CB -0.178 40.636 40.800 0.023 0.000 0.959 272 D HN 0.299 nan 8.370 nan 0.000 0.452 273 R N 0.225 120.760 120.500 0.059 0.000 2.115 273 R HA 0.058 4.397 4.340 -0.001 0.000 0.226 273 R C 2.573 178.911 176.300 0.063 0.000 1.100 273 R CA 0.148 56.296 56.100 0.081 0.000 0.980 273 R CB -0.754 29.622 30.300 0.128 0.000 0.875 273 R HN 0.310 nan 8.270 nan 0.000 0.445 274 L N 1.145 122.401 121.223 0.055 0.000 2.201 274 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 274 L C 2.065 178.965 176.870 0.049 0.000 1.105 274 L CA 1.493 56.364 54.840 0.051 0.000 0.775 274 L CB -0.337 41.753 42.059 0.052 0.000 0.913 274 L HN 0.202 nan 8.230 nan 0.000 0.440 275 S N -2.513 113.216 115.700 0.048 0.000 2.556 275 S HA -0.017 4.452 4.470 -0.001 0.000 0.216 275 S C 1.073 175.699 174.600 0.043 0.000 0.970 275 S CA 0.020 58.246 58.200 0.044 0.000 0.912 275 S CB -0.489 62.737 63.200 0.043 0.000 0.790 275 S HN 0.447 nan 8.310 nan 0.000 0.504 276 C N 1.063 120.391 119.300 0.046 0.000 4.268 276 C HA -0.137 4.322 4.460 -0.001 0.000 0.299 276 C C 0.455 175.472 174.990 0.045 0.000 1.429 276 C CA -0.554 58.492 59.018 0.047 0.000 2.018 276 C CB -3.189 24.575 27.740 0.041 0.000 1.277 276 C HN 0.731 nan 8.230 nan 0.000 0.767 277 L N 1.998 123.248 121.223 0.045 0.000 2.543 277 L HA 0.166 4.506 4.340 -0.001 0.000 0.285 277 L C 1.172 178.068 176.870 0.044 0.000 1.236 277 L CA 1.399 56.264 54.840 0.042 0.000 0.871 277 L CB 0.153 42.235 42.059 0.039 0.000 1.121 277 L HN 0.510 nan 8.230 nan 0.000 0.501 278 D N 3.293 123.717 120.400 0.040 0.000 2.811 278 D HA -0.221 4.419 4.640 -0.001 0.000 0.231 278 D C 0.996 177.321 176.300 0.043 0.000 1.157 278 D CA 1.121 55.146 54.000 0.041 0.000 0.716 278 D CB -1.470 39.357 40.800 0.044 0.000 1.077 278 D HN 1.165 nan 8.370 nan 0.000 0.428 279 G N -0.637 108.188 108.800 0.041 0.000 2.136 279 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.242 279 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.242 279 G C 0.479 175.407 174.900 0.046 0.000 0.989 279 G CA 0.880 46.004 45.100 0.040 0.000 0.682 279 G HN 0.995 nan 8.290 nan 0.000 0.522 280 T N -0.016 114.570 114.554 0.055 0.000 2.913 280 T HA 0.606 4.956 4.350 -0.001 0.000 0.297 280 T C -1.593 173.139 174.700 0.054 0.000 1.029 280 T CA -0.992 61.148 62.100 0.067 0.000 1.104 280 T CB 2.139 71.062 68.868 0.092 0.000 0.964 280 T HN 0.232 nan 8.240 nan 0.000 0.532 281 P HA 0.313 nan 4.420 nan 0.000 0.275 281 P C -2.627 174.685 177.300 0.019 0.000 1.228 281 P CA -1.501 61.616 63.100 0.028 0.000 0.786 281 P CB -0.697 31.014 31.700 0.018 0.000 0.927 282 P HA 0.082 nan 4.420 nan 0.000 0.266 282 P C -0.066 177.227 177.300 -0.010 0.000 1.195 282 P CA 0.225 63.335 63.100 0.016 0.000 0.768 282 P CB 0.249 31.964 31.700 0.025 0.000 0.838 283 L N 1.688 122.900 121.223 -0.017 0.000 2.455 283 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 283 L C 1.211 178.073 176.870 -0.012 0.000 1.174 283 L CA -0.176 54.624 54.840 -0.066 0.000 0.869 283 L CB -0.037 41.981 42.059 -0.069 0.000 1.130 283 L HN 0.489 nan 8.230 nan 0.000 0.474 284 S N 2.844 118.527 115.700 -0.028 0.000 2.584 284 S HA -0.063 4.407 4.470 -0.001 0.000 0.270 284 S C 0.968 175.632 174.600 0.106 0.000 1.346 284 S CA -0.596 57.640 58.200 0.059 0.000 1.018 284 S CB 0.625 63.862 63.200 0.063 0.000 0.899 284 S HN 0.867 nan 8.310 nan 0.000 0.542 285 W N 2.413 123.719 121.300 0.010 0.000 2.342 285 W HA -0.277 4.382 4.660 -0.002 0.000 0.297 285 W C 1.944 178.482 176.519 0.032 0.000 1.213 285 W CA 2.114 59.469 57.345 0.016 0.000 1.251 285 W CB -0.669 28.806 29.460 0.024 0.000 1.136 285 W HN 1.115 nan 8.180 nan 0.000 0.526 286 H N 0.427 119.458 119.070 -0.065 0.000 2.319 286 H HA -0.234 4.323 4.556 0.001 0.000 0.299 286 H C 2.364 177.558 175.328 -0.223 0.000 1.092 286 H CA 3.323 59.276 56.048 -0.157 0.000 1.302 286 H CB -0.792 28.942 29.762 -0.048 0.000 1.373 286 H HN 0.094 nan 8.280 nan 0.000 0.497 287 M N -0.224 119.184 119.600 -0.319 0.000 2.117 287 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 287 M C 2.487 178.588 176.300 -0.332 0.000 1.065 287 M CA 1.766 56.854 55.300 -0.353 0.000 1.114 287 M CB -0.148 32.283 32.600 -0.281 0.000 1.361 287 M HN 0.246 nan 8.290 nan 0.000 0.408 288 R N -0.489 119.811 120.500 -0.334 0.000 2.096 288 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 288 R C 2.333 178.354 176.300 -0.466 0.000 1.127 288 R CA 1.449 57.342 56.100 -0.344 0.000 0.968 288 R CB -0.704 29.412 30.300 -0.307 0.000 0.861 288 R HN 0.442 nan 8.270 nan 0.000 0.440 289 C N 0.761 119.659 119.300 -0.671 0.000 2.446 289 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 289 C C 2.625 177.422 174.990 -0.321 0.000 1.275 289 C CA 0.457 59.141 59.018 -0.556 0.000 1.727 289 C CB -0.591 26.792 27.740 -0.595 0.000 2.010 289 C HN 0.473 nan 8.230 nan 0.000 0.486 290 K N 0.808 121.005 120.400 -0.339 0.000 2.026 290 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 290 K C 1.813 178.334 176.600 -0.132 0.000 1.048 290 K CA 1.565 57.715 56.287 -0.228 0.000 0.929 290 K CB -0.276 32.059 32.500 -0.273 0.000 0.713 290 K HN 0.468 nan 8.250 nan 0.000 0.439 291 I N 1.069 121.560 120.570 -0.131 0.000 2.179 291 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 291 I C 2.546 178.653 176.117 -0.016 0.000 1.088 291 I CA 1.256 62.523 61.300 -0.056 0.000 1.357 291 I CB -0.430 37.543 38.000 -0.044 0.000 1.051 291 I HN 0.233 nan 8.210 nan 0.000 0.409 292 A N 0.309 123.100 122.820 -0.049 0.000 1.892 292 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 292 A C 2.265 179.926 177.584 0.128 0.000 1.188 292 A CA 2.009 54.075 52.037 0.047 0.000 0.631 292 A CB -0.775 18.186 19.000 -0.066 0.000 0.822 292 A HN 0.504 nan 8.150 nan 0.000 0.447 293 Q N -0.981 118.831 119.800 0.021 0.000 2.050 293 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 293 Q C 2.297 178.302 176.000 0.009 0.000 0.980 293 Q CA 1.250 57.064 55.803 0.017 0.000 0.840 293 Q CB -0.502 28.223 28.738 -0.021 0.000 0.898 293 Q HN 0.691 nan 8.270 nan 0.000 0.424 294 G N 0.882 109.682 108.800 0.001 0.000 2.459 294 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 294 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 294 G C 1.528 176.423 174.900 -0.008 0.000 1.183 294 G CA 1.008 46.110 45.100 0.003 0.000 0.776 294 G HN 0.434 nan 8.290 nan 0.000 0.552 295 A N 1.237 124.058 122.820 0.002 0.000 1.892 295 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 295 A C 2.838 180.270 177.584 -0.252 0.000 1.188 295 A CA 2.702 54.710 52.037 -0.047 0.000 0.631 295 A CB -0.922 18.156 19.000 0.130 0.000 0.822 295 A HN 0.937 nan 8.150 nan 0.000 0.447 296 A N -0.089 122.566 122.820 -0.275 0.000 1.933 296 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 296 A C 1.880 179.308 177.584 -0.260 0.000 1.175 296 A CA 1.799 53.571 52.037 -0.442 0.000 0.628 296 A CB -0.618 18.252 19.000 -0.217 0.000 0.814 296 A HN 0.552 nan 8.150 nan 0.000 0.444 297 N N 0.265 118.892 118.700 -0.121 0.000 2.223 297 N HA -0.090 4.650 4.740 -0.001 0.000 0.185 297 N C 1.761 177.195 175.510 -0.126 0.000 1.016 297 N CA 1.403 54.422 53.050 -0.053 0.000 0.863 297 N CB -0.685 37.843 38.487 0.068 0.000 0.983 297 N HN 0.481 nan 8.380 nan 0.000 0.429 298 G N 0.937 109.665 108.800 -0.120 0.000 2.394 298 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.215 298 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.215 298 G C 1.595 176.399 174.900 -0.160 0.000 1.165 298 G CA 0.228 45.248 45.100 -0.133 0.000 0.784 298 G HN 0.258 nan 8.290 nan 0.000 0.535 299 I N 1.031 121.438 120.570 -0.272 0.000 2.286 299 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 299 I C 2.562 178.418 176.117 -0.435 0.000 1.115 299 I CA 1.221 62.279 61.300 -0.403 0.000 1.392 299 I CB -0.294 37.347 38.000 -0.598 0.000 1.065 299 I HN 0.145 nan 8.210 nan 0.000 0.418 300 N N 1.342 119.854 118.700 -0.315 0.000 2.104 300 N HA -0.271 4.469 4.740 -0.001 0.000 0.190 300 N C 1.830 177.255 175.510 -0.143 0.000 1.024 300 N CA 1.568 54.495 53.050 -0.205 0.000 0.853 300 N CB -0.340 38.068 38.487 -0.131 0.000 1.008 300 N HN 0.286 nan 8.380 nan 0.000 0.424 301 F N 0.820 120.574 119.950 -0.327 0.000 2.102 301 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 301 F C 1.935 177.641 175.800 -0.156 0.000 1.105 301 F CA 1.207 59.017 58.000 -0.316 0.000 1.239 301 F CB -0.347 38.266 39.000 -0.645 0.000 0.991 301 F HN 0.063 nan 8.300 nan 0.000 0.474 302 L N -0.552 120.660 121.223 -0.019 0.000 2.012 302 L HA -0.309 4.030 4.340 -0.001 0.000 0.210 302 L C 2.565 179.494 176.870 0.098 0.000 1.073 302 L CA 2.024 56.898 54.840 0.057 0.000 0.748 302 L CB -1.113 41.061 42.059 0.191 0.000 0.891 302 L HN 0.271 nan 8.230 nan 0.000 0.431 303 H N -0.813 118.201 119.070 -0.093 0.000 2.389 303 H HA -0.125 4.430 4.556 -0.000 0.000 0.299 303 H C 2.102 177.272 175.328 -0.264 0.000 1.081 303 H CA 0.802 56.778 56.048 -0.120 0.000 1.345 303 H CB 0.241 29.950 29.762 -0.088 0.000 1.393 303 H HN 0.412 nan 8.280 nan 0.000 0.520 304 E N 0.585 120.675 120.200 -0.183 0.000 2.204 304 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 304 E C 0.948 177.232 176.600 -0.527 0.000 0.990 304 E CA 0.506 56.704 56.400 -0.337 0.000 0.821 304 E CB 0.144 29.679 29.700 -0.275 0.000 0.750 304 E HN 0.436 nan 8.360 nan 0.000 0.477 305 N N 0.192 118.625 118.700 -0.445 0.000 2.279 305 N HA 0.022 4.762 4.740 -0.001 0.000 0.226 305 N C -0.884 174.662 175.510 0.060 0.000 1.126 305 N CA 0.137 53.029 53.050 -0.263 0.000 0.846 305 N CB 0.424 38.682 38.487 -0.382 0.000 1.050 305 N HN 0.215 nan 8.380 nan 0.000 0.502 306 H N -1.005 118.079 119.070 0.024 0.000 2.791 306 H HA -0.164 4.392 4.556 -0.000 0.000 0.302 306 H C -0.661 174.601 175.328 -0.112 0.000 1.198 306 H CA 0.767 56.788 56.048 -0.046 0.000 1.145 306 H CB -2.158 27.546 29.762 -0.097 0.000 1.385 306 H HN 0.422 nan 8.280 nan 0.000 0.409 307 H N -0.540 118.564 119.070 0.056 0.000 2.492 307 H HA 0.580 5.136 4.556 -0.000 0.000 0.345 307 H C 0.292 175.698 175.328 0.130 0.000 1.136 307 H CA -0.633 55.468 56.048 0.088 0.000 1.202 307 H CB 1.124 30.949 29.762 0.105 0.000 1.524 307 H HN 0.193 nan 8.280 nan 0.000 0.506 308 I N 2.577 123.262 120.570 0.191 0.000 2.378 308 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 308 I C 1.226 177.477 176.117 0.222 0.000 0.992 308 I CA -0.468 60.938 61.300 0.177 0.000 1.154 308 I CB 1.493 39.523 38.000 0.050 0.000 1.315 308 I HN 0.739 nan 8.210 nan 0.000 0.448 309 H N 6.991 126.167 119.070 0.177 0.000 2.299 309 H HA 0.018 4.574 4.556 -0.000 0.000 0.302 309 H C 0.943 176.296 175.328 0.043 0.000 1.078 309 H CA 1.854 57.965 56.048 0.104 0.000 1.323 309 H CB 0.454 30.233 29.762 0.028 0.000 1.381 309 H HN 0.609 nan 8.280 nan 0.000 0.498 310 R N -0.622 120.006 120.500 0.212 0.000 3.840 310 R HA -0.166 4.174 4.340 -0.001 0.000 0.464 310 R C -0.603 175.776 176.300 0.131 0.000 0.986 310 R CA 1.118 57.288 56.100 0.117 0.000 1.305 310 R CB -1.537 28.779 30.300 0.028 0.000 1.950 310 R HN 0.342 nan 8.270 nan 0.000 0.526 311 D N 0.275 120.857 120.400 0.303 0.000 3.256 311 D HA 0.186 4.826 4.640 -0.001 0.000 0.332 311 D C -0.545 175.800 176.300 0.075 0.000 1.327 311 D CA -0.283 53.819 54.000 0.170 0.000 0.735 311 D CB 0.294 41.137 40.800 0.073 0.000 1.280 311 D HN 0.015 nan 8.370 nan 0.000 0.572 312 I N 2.489 123.031 120.570 -0.046 0.000 2.517 312 I HA 0.186 4.355 4.170 -0.001 0.000 0.285 312 I C 0.727 176.663 176.117 -0.303 0.000 1.106 312 I CA 0.467 61.615 61.300 -0.254 0.000 1.402 312 I CB -0.068 37.859 38.000 -0.122 0.000 1.399 312 I HN 0.251 nan 8.210 nan 0.000 0.535 313 K N 2.418 122.568 120.400 -0.417 0.000 2.658 313 K HA 0.324 4.643 4.320 -0.001 0.000 0.293 313 K C 0.288 176.681 176.600 -0.345 0.000 1.026 313 K CA -0.593 55.243 56.287 -0.751 0.000 0.871 313 K CB 0.728 32.424 32.500 -1.341 0.000 1.524 313 K HN 0.265 nan 8.250 nan 0.000 0.400 314 S N -0.209 115.373 115.700 -0.196 0.000 2.423 314 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 314 S C 1.995 176.555 174.600 -0.067 0.000 1.014 314 S CA 0.840 59.012 58.200 -0.046 0.000 0.965 314 S CB -0.505 62.730 63.200 0.059 0.000 0.785 314 S HN 0.657 nan 8.310 nan 0.000 0.495 315 A N 2.267 125.030 122.820 -0.095 0.000 2.070 315 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 315 A C 1.672 179.191 177.584 -0.107 0.000 1.159 315 A CA 1.207 53.197 52.037 -0.079 0.000 0.656 315 A CB -0.452 18.509 19.000 -0.064 0.000 0.800 315 A HN 0.506 nan 8.150 nan 0.000 0.453 316 N N -0.575 118.033 118.700 -0.153 0.000 2.238 316 N HA 0.283 5.023 4.740 -0.001 0.000 0.222 316 N C -0.678 174.728 175.510 -0.174 0.000 1.133 316 N CA 0.176 53.125 53.050 -0.167 0.000 0.854 316 N CB 0.404 38.779 38.487 -0.186 0.000 1.041 316 N HN 0.412 nan 8.380 nan 0.000 0.510 317 I N 1.561 122.056 120.570 -0.125 0.000 2.390 317 I HA 0.274 4.444 4.170 -0.001 0.000 0.283 317 I C -0.374 175.699 176.117 -0.072 0.000 1.016 317 I CA -0.432 60.813 61.300 -0.091 0.000 1.151 317 I CB 1.321 39.291 38.000 -0.051 0.000 1.293 317 I HN -0.275 nan 8.210 nan 0.000 0.458 318 L N 6.565 127.740 121.223 -0.080 0.000 2.387 318 L HA 0.620 4.960 4.340 -0.001 0.000 0.266 318 L C -0.627 176.186 176.870 -0.095 0.000 1.059 318 L CA -0.942 53.840 54.840 -0.097 0.000 0.801 318 L CB 1.601 43.589 42.059 -0.119 0.000 1.223 318 L HN 0.407 nan 8.230 nan 0.000 0.456 319 L N 1.142 122.279 121.223 -0.143 0.000 2.381 319 L HA 0.360 4.700 4.340 -0.001 0.000 0.274 319 L C -0.519 176.177 176.870 -0.289 0.000 0.988 319 L CA -0.864 53.872 54.840 -0.174 0.000 0.824 319 L CB 1.757 43.729 42.059 -0.145 0.000 1.263 319 L HN 0.602 nan 8.230 nan 0.000 0.410 320 D N 1.488 121.746 120.400 -0.236 0.000 2.425 320 D HA -0.016 4.624 4.640 -0.001 0.000 0.274 320 D C 0.991 177.099 176.300 -0.319 0.000 1.242 320 D CA -0.343 53.513 54.000 -0.241 0.000 1.060 320 D CB 0.461 41.178 40.800 -0.137 0.000 1.112 320 D HN 0.704 nan 8.370 nan 0.000 0.561 321 E N -1.119 118.957 120.200 -0.208 0.000 2.267 321 E HA -0.152 4.197 4.350 -0.001 0.000 0.197 321 E C 1.146 177.685 176.600 -0.101 0.000 0.998 321 E CA 1.230 57.531 56.400 -0.165 0.000 0.830 321 E CB -0.292 29.366 29.700 -0.071 0.000 0.751 321 E HN 0.400 nan 8.360 nan 0.000 0.491 322 A N -0.029 122.758 122.820 -0.055 0.000 2.430 322 A HA 0.332 4.651 4.320 -0.001 0.000 0.243 322 A C 0.079 177.791 177.584 0.213 0.000 1.254 322 A CA -0.412 51.673 52.037 0.080 0.000 0.914 322 A CB -0.394 18.633 19.000 0.044 0.000 0.998 322 A HN 0.295 nan 8.150 nan 0.000 0.515 323 F N -0.368 119.557 119.950 -0.042 0.000 3.074 323 F HA -0.193 4.334 4.527 0.000 0.000 0.289 323 F C 0.548 176.312 175.800 -0.060 0.000 0.863 323 F CA 0.920 58.889 58.000 -0.052 0.000 1.121 323 F CB -2.514 36.456 39.000 -0.050 0.000 1.169 323 F HN 0.128 nan 8.300 nan 0.000 0.570 324 T N 0.925 115.504 114.554 0.043 0.000 2.834 324 T HA 0.526 4.876 4.350 -0.001 0.000 0.298 324 T C 0.676 175.370 174.700 -0.009 0.000 0.966 324 T CA 0.195 62.300 62.100 0.007 0.000 1.141 324 T CB 1.066 69.922 68.868 -0.020 0.000 0.905 324 T HN 0.526 nan 8.240 nan 0.000 0.535 325 A N 3.951 126.771 122.820 -0.000 0.000 2.488 325 A HA 0.454 4.774 4.320 -0.001 0.000 0.249 325 A C 0.277 177.855 177.584 -0.011 0.000 1.083 325 A CA -0.168 51.866 52.037 -0.006 0.000 0.768 325 A CB 0.067 19.069 19.000 0.004 0.000 1.017 325 A HN 0.698 nan 8.150 nan 0.000 0.496 326 K N 2.623 123.011 120.400 -0.021 0.000 2.502 326 K HA 0.423 4.742 4.320 -0.001 0.000 0.254 326 K C -0.556 176.039 176.600 -0.008 0.000 0.947 326 K CA -0.378 55.909 56.287 0.001 0.000 0.834 326 K CB 1.254 33.750 32.500 -0.007 0.000 1.112 326 K HN 0.610 nan 8.250 nan 0.000 0.427 327 I N 2.907 123.488 120.570 0.019 0.000 2.618 327 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 327 I C 0.830 176.919 176.117 -0.047 0.000 1.146 327 I CA 0.432 61.696 61.300 -0.061 0.000 1.425 327 I CB 0.169 38.134 38.000 -0.057 0.000 1.383 327 I HN 0.714 nan 8.210 nan 0.000 0.562 328 S N 4.567 120.125 115.700 -0.238 0.000 2.745 328 S HA 0.459 4.929 4.470 -0.001 0.000 0.306 328 S C -0.611 173.710 174.600 -0.465 0.000 1.137 328 S CA -0.720 57.316 58.200 -0.273 0.000 0.900 328 S CB 2.433 65.531 63.200 -0.170 0.000 1.176 328 S HN 0.707 nan 8.310 nan 0.000 0.520 329 D N 0.227 120.424 120.400 -0.338 0.000 3.437 329 D HA -0.131 4.509 4.640 -0.001 0.000 0.243 329 D C -0.963 175.104 176.300 -0.389 0.000 1.104 329 D CA 0.507 54.377 54.000 -0.216 0.000 1.009 329 D CB -1.212 39.518 40.800 -0.117 0.000 0.937 329 D HN 0.549 nan 8.370 nan 0.000 0.417 330 F N -0.274 119.645 119.950 -0.051 0.000 2.660 330 F HA 0.257 4.784 4.527 -0.001 0.000 0.297 330 F C 2.292 178.063 175.800 -0.048 0.000 1.132 330 F CA -0.021 57.898 58.000 -0.136 0.000 1.372 330 F CB 0.607 39.587 39.000 -0.033 0.000 1.003 330 F HN 0.290 nan 8.300 nan 0.000 0.524 331 G N -0.027 108.856 108.800 0.138 0.000 2.598 331 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.215 331 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.215 331 G C 1.252 176.049 174.900 -0.172 0.000 1.131 331 G CA 0.554 45.764 45.100 0.183 0.000 0.785 331 G HN 0.446 nan 8.290 nan 0.000 0.539 332 L N -0.214 120.918 121.223 -0.152 0.000 2.966 332 L HA 0.400 4.740 4.340 -0.001 0.000 0.262 332 L C 1.395 178.199 176.870 -0.110 0.000 1.165 332 L CA -0.441 54.297 54.840 -0.170 0.000 0.978 332 L CB 0.381 42.350 42.059 -0.150 0.000 1.337 332 L HN 0.121 nan 8.230 nan 0.000 0.563 333 A N 1.317 124.088 122.820 -0.081 0.000 2.540 333 A HA 0.315 4.635 4.320 -0.001 0.000 0.239 333 A C 0.070 177.689 177.584 0.059 0.000 1.061 333 A CA 0.310 52.357 52.037 0.016 0.000 0.758 333 A CB 0.138 19.230 19.000 0.154 0.000 0.991 333 A HN 0.167 nan 8.150 nan 0.000 0.502 334 R N 1.067 121.603 120.500 0.060 0.000 2.494 334 R HA 0.579 4.919 4.340 -0.001 0.000 0.305 334 R C 0.285 176.553 176.300 -0.053 0.000 0.959 334 R CA -0.041 56.062 56.100 0.006 0.000 0.864 334 R CB 1.736 32.023 30.300 -0.023 0.000 1.159 334 R HN 0.889 nan 8.270 nan 0.000 0.446 348 I N 3.885 124.442 120.570 -0.021 0.000 2.494 348 I HA 0.117 4.287 4.170 -0.001 0.000 0.289 348 I C 0.757 176.864 176.117 -0.017 0.000 1.106 348 I CA -0.199 61.090 61.300 -0.018 0.000 1.369 348 I CB 0.623 38.615 38.000 -0.014 0.000 1.410 348 I HN 0.217 nan 8.210 nan 0.000 0.523 349 V N 3.412 123.314 119.914 -0.020 0.000 3.046 349 V HA 1.113 5.233 4.120 -0.001 0.000 0.316 349 V C 0.098 176.190 176.094 -0.004 0.000 1.104 349 V CA -0.197 62.091 62.300 -0.020 0.000 1.006 349 V CB 1.433 33.227 31.823 -0.048 0.000 1.058 349 V HN 0.993 nan 8.190 nan 0.000 0.440 350 G N 0.994 109.798 108.800 0.005 0.000 2.343 350 G HA2 0.294 4.253 3.960 -0.001 0.000 0.465 350 G HA3 0.294 4.253 3.960 -0.001 0.000 0.465 350 G C -0.634 174.295 174.900 0.048 0.000 1.282 350 G CA -0.290 44.827 45.100 0.029 0.000 0.996 350 G HN 1.259 nan 8.290 nan 0.000 0.521 351 T N 1.378 115.982 114.554 0.082 0.000 2.770 351 T HA 0.517 4.866 4.350 -0.001 0.000 0.297 351 T C 1.697 176.506 174.700 0.182 0.000 0.997 351 T CA 0.395 62.574 62.100 0.132 0.000 0.949 351 T CB 1.279 70.236 68.868 0.148 0.000 0.941 351 T HN 0.733 nan 8.240 nan 0.000 0.457 352 T N 2.915 117.539 114.554 0.117 0.000 2.653 352 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 352 T C 2.356 177.107 174.700 0.085 0.000 1.035 352 T CA 1.685 63.833 62.100 0.080 0.000 1.154 352 T CB -0.322 68.573 68.868 0.045 0.000 0.862 352 T HN 0.734 nan 8.240 nan 0.000 0.441 353 A N -0.187 122.682 122.820 0.081 0.000 2.125 353 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 353 A C 1.664 179.166 177.584 -0.137 0.000 1.156 353 A CA 1.059 53.066 52.037 -0.051 0.000 0.671 353 A CB -0.686 18.229 19.000 -0.140 0.000 0.794 353 A HN 0.701 nan 8.150 nan 0.000 0.459 354 Y N -1.666 118.678 120.300 0.074 0.000 2.444 354 Y HA 0.371 4.921 4.550 -0.001 0.000 0.249 354 Y C 0.887 176.896 175.900 0.182 0.000 1.134 354 Y CA -0.374 57.793 58.100 0.112 0.000 1.261 354 Y CB 0.100 38.607 38.460 0.078 0.000 1.143 354 Y HN 0.110 nan 8.280 nan 0.000 0.523 355 M N 0.859 120.603 119.600 0.240 0.000 2.217 355 M HA 0.358 4.838 4.480 -0.001 0.000 0.354 355 M C 0.478 176.731 176.300 -0.078 0.000 1.225 355 M CA -0.468 54.903 55.300 0.119 0.000 1.137 355 M CB 0.772 33.405 32.600 0.055 0.000 1.576 355 M HN 0.161 nan 8.290 nan 0.000 0.461 356 A N 4.630 127.305 122.820 -0.241 0.000 2.425 356 A HA 0.273 4.593 4.320 -0.001 0.000 0.242 356 A C -1.845 175.488 177.584 -0.418 0.000 1.077 356 A CA -1.212 50.387 52.037 -0.730 0.000 0.781 356 A CB -0.396 18.363 19.000 -0.401 0.000 1.020 356 A HN 0.623 nan 8.150 nan 0.000 0.494 357 P HA -0.182 nan 4.420 nan 0.000 0.217 357 P C 1.370 178.589 177.300 -0.136 0.000 1.150 357 P CA 1.521 64.494 63.100 -0.212 0.000 0.832 357 P CB 0.110 31.708 31.700 -0.171 0.000 0.787 358 E N 0.414 120.534 120.200 -0.134 0.000 2.150 358 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 358 E C 1.818 178.378 176.600 -0.066 0.000 0.985 358 E CA 1.641 57.993 56.400 -0.079 0.000 0.814 358 E CB -1.140 28.524 29.700 -0.060 0.000 0.752 358 E HN 0.146 nan 8.360 nan 0.000 0.466 359 A N 1.641 124.414 122.820 -0.078 0.000 1.929 359 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 359 A C 2.446 180.007 177.584 -0.039 0.000 1.176 359 A CA 0.912 52.921 52.037 -0.046 0.000 0.628 359 A CB -0.642 18.340 19.000 -0.030 0.000 0.816 359 A HN 0.246 nan 8.150 nan 0.000 0.444 360 L N -1.061 120.130 121.223 -0.053 0.000 2.275 360 L HA -0.078 4.261 4.340 -0.001 0.000 0.215 360 L C 2.424 179.274 176.870 -0.033 0.000 1.119 360 L CA 0.850 55.668 54.840 -0.038 0.000 0.790 360 L CB -0.226 41.806 42.059 -0.046 0.000 0.919 360 L HN 0.306 nan 8.230 nan 0.000 0.443 361 R N -0.503 119.974 120.500 -0.038 0.000 2.334 361 R HA 0.171 4.511 4.340 -0.001 0.000 0.216 361 R C 1.128 177.412 176.300 -0.027 0.000 0.905 361 R CA 0.650 56.731 56.100 -0.031 0.000 1.064 361 R CB 0.574 30.854 30.300 -0.033 0.000 1.046 361 R HN 0.402 nan 8.270 nan 0.000 0.508 362 G N 1.186 109.970 108.800 -0.027 0.000 2.184 362 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.206 362 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.206 362 G C -0.174 174.711 174.900 -0.025 0.000 0.995 362 G CA -0.528 44.558 45.100 -0.024 0.000 0.651 362 G HN 0.297 nan 8.290 nan 0.000 0.511 363 E N -0.157 120.027 120.200 -0.027 0.000 2.383 363 E HA 0.506 4.856 4.350 -0.001 0.000 0.264 363 E C 0.043 176.628 176.600 -0.025 0.000 1.050 363 E CA -0.029 56.355 56.400 -0.027 0.000 0.896 363 E CB 1.053 30.736 29.700 -0.029 0.000 0.982 363 E HN 0.364 nan 8.360 nan 0.000 0.424 364 I N 2.179 122.733 120.570 -0.026 0.000 2.382 364 I HA 0.224 4.393 4.170 -0.001 0.000 0.285 364 I C -0.147 175.952 176.117 -0.030 0.000 1.007 364 I CA -0.234 61.051 61.300 -0.025 0.000 1.142 364 I CB 1.840 39.824 38.000 -0.028 0.000 1.289 364 I HN 0.324 nan 8.210 nan 0.000 0.453 365 T N 6.178 120.715 114.554 -0.028 0.000 2.932 365 T HA 0.392 4.741 4.350 -0.001 0.000 0.318 365 T C -2.264 172.401 174.700 -0.058 0.000 1.265 365 T CA -1.492 60.581 62.100 -0.045 0.000 1.036 365 T CB 2.086 70.933 68.868 -0.034 0.000 1.209 365 T HN 0.259 nan 8.240 nan 0.000 0.484 366 P HA -0.009 nan 4.420 nan 0.000 0.225 366 P C 0.931 178.188 177.300 -0.072 0.000 1.148 366 P CA 0.855 63.776 63.100 -0.299 0.000 0.779 366 P CB 0.167 31.442 31.700 -0.707 0.000 0.780 367 K N -0.149 120.238 120.400 -0.020 0.000 2.209 367 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 367 K C 2.232 178.900 176.600 0.112 0.000 1.048 367 K CA 1.217 57.538 56.287 0.057 0.000 0.940 367 K CB -0.286 32.234 32.500 0.033 0.000 0.729 367 K HN 0.096 nan 8.250 nan 0.000 0.451 368 S N 1.215 116.967 115.700 0.087 0.000 2.406 368 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 368 S C 1.172 175.884 174.600 0.186 0.000 1.020 368 S CA 1.152 59.418 58.200 0.110 0.000 0.965 368 S CB -0.150 63.081 63.200 0.052 0.000 0.798 368 S HN 0.270 nan 8.310 nan 0.000 0.488 369 D N 1.693 122.210 120.400 0.195 0.000 2.144 369 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 369 D C 1.823 178.261 176.300 0.231 0.000 0.984 369 D CA 0.692 54.827 54.000 0.224 0.000 0.834 369 D CB -0.226 40.768 40.800 0.323 0.000 0.955 369 D HN 0.258 nan 8.370 nan 0.000 0.465 370 I N 0.022 120.739 120.570 0.246 0.000 2.179 370 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 370 I C 2.290 178.565 176.117 0.262 0.000 1.088 370 I CA 1.036 62.478 61.300 0.238 0.000 1.357 370 I CB -1.290 36.827 38.000 0.196 0.000 1.051 370 I HN 0.098 nan 8.210 nan 0.000 0.409 371 Y N 2.051 122.430 120.300 0.132 0.000 2.128 371 Y HA -0.289 4.260 4.550 -0.000 0.000 0.284 371 Y C 2.956 178.927 175.900 0.119 0.000 1.154 371 Y CA 2.280 60.442 58.100 0.103 0.000 1.149 371 Y CB -0.124 38.384 38.460 0.079 0.000 0.976 371 Y HN 0.069 nan 8.280 nan 0.000 0.505 372 S N 0.217 116.153 115.700 0.393 0.000 2.374 372 S HA -0.267 4.203 4.470 -0.001 0.000 0.227 372 S C 1.786 176.542 174.600 0.260 0.000 1.037 372 S CA 1.614 60.015 58.200 0.335 0.000 1.024 372 S CB -0.900 62.468 63.200 0.280 0.000 0.861 372 S HN 0.619 nan 8.310 nan 0.000 0.456 373 F N 2.169 122.154 119.950 0.058 0.000 2.216 373 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 373 F C 2.318 178.105 175.800 -0.022 0.000 1.085 373 F CA 0.942 58.945 58.000 0.004 0.000 1.326 373 F CB -0.592 38.395 39.000 -0.022 0.000 1.027 373 F HN 0.280 nan 8.300 nan 0.000 0.497 374 G N -0.019 108.723 108.800 -0.096 0.000 2.446 374 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 374 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 374 G C 1.651 176.390 174.900 -0.269 0.000 1.168 374 G CA 1.260 46.206 45.100 -0.258 0.000 0.771 374 G HN 0.312 nan 8.290 nan 0.000 0.551 375 V N 0.585 120.385 119.914 -0.191 0.000 2.343 375 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 375 V C 3.050 179.096 176.094 -0.080 0.000 1.051 375 V CA 1.503 63.713 62.300 -0.149 0.000 1.036 375 V CB -0.468 31.276 31.823 -0.132 0.000 0.654 375 V HN 0.259 nan 8.190 nan 0.000 0.451 376 V N -0.109 119.800 119.914 -0.010 0.000 2.287 376 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 376 V C 2.345 178.327 176.094 -0.186 0.000 1.053 376 V CA 2.070 64.347 62.300 -0.040 0.000 1.027 376 V CB -0.630 31.158 31.823 -0.058 0.000 0.646 376 V HN 0.447 nan 8.190 nan 0.000 0.447 377 L N -0.795 120.208 121.223 -0.367 0.000 2.042 377 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 377 L C 2.463 179.266 176.870 -0.112 0.000 1.076 377 L CA 1.558 56.220 54.840 -0.297 0.000 0.749 377 L CB -0.573 41.260 42.059 -0.378 0.000 0.893 377 L HN 0.319 nan 8.230 nan 0.000 0.432 378 L N -0.529 120.626 121.223 -0.114 0.000 2.042 378 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 378 L C 2.564 179.418 176.870 -0.027 0.000 1.076 378 L CA 1.366 56.174 54.840 -0.053 0.000 0.749 378 L CB -0.548 41.449 42.059 -0.104 0.000 0.893 378 L HN 0.327 nan 8.230 nan 0.000 0.432 379 E N 0.345 120.524 120.200 -0.035 0.000 2.058 379 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 379 E C 2.280 178.902 176.600 0.036 0.000 0.997 379 E CA 1.376 57.779 56.400 0.005 0.000 0.801 379 E CB -0.144 29.576 29.700 0.034 0.000 0.746 379 E HN 0.468 nan 8.360 nan 0.000 0.450 380 I N 1.007 121.593 120.570 0.027 0.000 2.163 380 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 380 I C 2.388 178.608 176.117 0.172 0.000 1.085 380 I CA 1.162 62.498 61.300 0.061 0.000 1.347 380 I CB -0.262 37.733 38.000 -0.007 0.000 1.044 380 I HN 0.127 nan 8.210 nan 0.000 0.408 381 I N 0.366 121.052 120.570 0.194 0.000 2.179 381 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 381 I C 2.626 178.826 176.117 0.138 0.000 1.088 381 I CA 2.163 63.606 61.300 0.239 0.000 1.357 381 I CB -0.605 37.500 38.000 0.175 0.000 1.051 381 I HN 0.410 nan 8.210 nan 0.000 0.409 382 T N -2.636 111.977 114.554 0.098 0.000 3.037 382 T HA 0.236 4.586 4.350 -0.001 0.000 0.252 382 T C 1.669 176.420 174.700 0.086 0.000 1.073 382 T CA 0.531 62.688 62.100 0.095 0.000 1.091 382 T CB 0.433 69.350 68.868 0.081 0.000 0.935 382 T HN 0.513 nan 8.240 nan 0.000 0.488 383 G N 1.547 110.393 108.800 0.076 0.000 2.175 383 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.265 383 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.265 383 G C -0.055 174.878 174.900 0.055 0.000 0.979 383 G CA 0.492 45.631 45.100 0.065 0.000 0.663 383 G HN 0.660 nan 8.290 nan 0.000 0.533 384 L N 1.871 123.123 121.223 0.049 0.000 2.334 384 L HA 0.483 4.823 4.340 -0.001 0.000 0.277 384 L C -1.357 175.522 176.870 0.015 0.000 1.075 384 L CA -2.290 52.573 54.840 0.037 0.000 0.804 384 L CB 1.259 43.344 42.059 0.043 0.000 1.174 384 L HN -0.046 nan 8.230 nan 0.000 0.438 385 P HA 0.088 nan 4.420 nan 0.000 0.274 385 P C 0.125 177.390 177.300 -0.058 0.000 1.237 385 P CA -0.430 62.675 63.100 0.009 0.000 0.793 385 P CB 1.220 32.938 31.700 0.031 0.000 0.977 386 A N 1.894 124.632 122.820 -0.136 0.000 2.024 386 A HA -0.031 4.288 4.320 -0.001 0.000 0.220 386 A C 1.046 178.506 177.584 -0.208 0.000 1.164 386 A CA 1.554 53.399 52.037 -0.320 0.000 0.643 386 A CB -0.585 17.888 19.000 -0.878 0.000 0.806 386 A HN 0.451 nan 8.150 nan 0.000 0.451 387 V N -0.137 119.708 119.914 -0.114 0.000 2.760 387 V HA 0.568 4.688 4.120 -0.001 0.000 0.309 387 V C -2.198 173.874 176.094 -0.038 0.000 1.077 387 V CA -0.794 61.462 62.300 -0.073 0.000 0.910 387 V CB 2.146 33.932 31.823 -0.061 0.000 1.008 387 V HN 0.333 nan 8.190 nan 0.000 0.424 388 D N 4.040 124.417 120.400 -0.038 0.000 2.365 388 D HA 0.194 4.834 4.640 -0.001 0.000 0.235 388 D C 0.840 177.103 176.300 -0.061 0.000 1.368 388 D CA 0.118 54.103 54.000 -0.026 0.000 1.001 388 D CB 1.887 42.693 40.800 0.011 0.000 1.364 388 D HN 0.838 nan 8.370 nan 0.000 0.577 389 E N 2.023 122.136 120.200 -0.145 0.000 2.219 389 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 389 E C 0.438 176.861 176.600 -0.294 0.000 0.998 389 E CA 1.200 57.442 56.400 -0.263 0.000 0.818 389 E CB -0.053 29.405 29.700 -0.403 0.000 0.741 389 E HN 0.484 nan 8.360 nan 0.000 0.477 390 H N 0.034 119.110 119.070 0.010 0.000 2.575 390 H HA 0.233 4.789 4.556 -0.001 0.000 0.267 390 H C 0.572 175.908 175.328 0.013 0.000 0.966 390 H CA -0.073 55.981 56.048 0.011 0.000 1.165 390 H CB 0.213 29.982 29.762 0.011 0.000 1.433 390 H HN 0.079 nan 8.280 nan 0.000 0.544 391 R N 1.697 122.252 120.500 0.092 0.000 2.531 391 R HA 0.137 4.477 4.340 -0.001 0.000 0.273 391 R C -0.277 176.055 176.300 0.054 0.000 1.070 391 R CA -0.184 55.958 56.100 0.071 0.000 1.112 391 R CB 0.936 31.271 30.300 0.059 0.000 1.049 391 R HN 0.141 nan 8.270 nan 0.000 0.508 392 E N 4.842 125.078 120.200 0.061 0.000 2.141 392 E HA 0.343 4.693 4.350 -0.001 0.000 0.259 392 E C -2.195 174.455 176.600 0.084 0.000 0.883 392 E CA -2.198 54.236 56.400 0.056 0.000 0.744 392 E CB 1.343 31.072 29.700 0.049 0.000 1.150 392 E HN 0.476 nan 8.360 nan 0.000 0.420 393 P HA 0.128 nan 4.420 nan 0.000 0.278 393 P C 0.120 177.423 177.300 0.005 0.000 1.266 393 P CA -0.225 62.887 63.100 0.020 0.000 0.807 393 P CB 1.135 32.833 31.700 -0.002 0.000 1.094 394 Q N -0.304 119.490 119.800 -0.010 0.000 2.083 394 Q HA 0.050 4.390 4.340 -0.001 0.000 0.198 394 Q C 0.387 176.361 176.000 -0.042 0.000 0.969 394 Q CA 0.926 56.713 55.803 -0.026 0.000 0.838 394 Q CB -0.141 28.575 28.738 -0.036 0.000 0.900 394 Q HN 0.395 nan 8.270 nan 0.000 0.436 395 L N 1.182 122.376 121.223 -0.048 0.000 2.309 395 L HA 0.099 4.438 4.340 -0.001 0.000 0.282 395 L C 0.887 177.704 176.870 -0.088 0.000 1.036 395 L CA -0.421 54.376 54.840 -0.071 0.000 0.806 395 L CB 1.170 43.195 42.059 -0.057 0.000 1.220 395 L HN 0.079 nan 8.230 nan 0.000 0.429 396 L N 4.237 125.386 121.223 -0.124 0.000 2.083 396 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 396 L C 2.031 178.807 176.870 -0.158 0.000 1.083 396 L CA 1.626 56.376 54.840 -0.150 0.000 0.752 396 L CB -0.373 41.586 42.059 -0.168 0.000 0.899 396 L HN 0.669 nan 8.230 nan 0.000 0.433 397 L N -2.946 118.194 121.223 -0.139 0.000 2.450 397 L HA -0.138 4.202 4.340 -0.001 0.000 0.224 397 L C 1.277 178.092 176.870 -0.092 0.000 1.149 397 L CA 1.710 56.473 54.840 -0.128 0.000 0.816 397 L CB -1.458 40.545 42.059 -0.094 0.000 0.932 397 L HN 0.290 nan 8.230 nan 0.000 0.449 398 D N 1.343 121.696 120.400 -0.077 0.000 2.347 398 D HA 0.001 4.641 4.640 -0.001 0.000 0.213 398 D C 2.332 178.593 176.300 -0.066 0.000 0.985 398 D CA 1.071 55.039 54.000 -0.053 0.000 0.879 398 D CB 0.259 41.039 40.800 -0.033 0.000 0.919 398 D HN 0.706 nan 8.370 nan 0.000 0.526 399 I N -0.877 119.614 120.570 -0.131 0.000 2.530 399 I HA -0.196 3.974 4.170 -0.001 0.000 0.257 399 I C 2.157 178.236 176.117 -0.064 0.000 1.179 399 I CA 1.094 62.280 61.300 -0.190 0.000 1.440 399 I CB -0.242 37.429 38.000 -0.549 0.000 1.087 399 I HN -0.215 nan 8.210 nan 0.000 0.440 400 K N 1.178 121.566 120.400 -0.019 0.000 2.113 400 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 400 K C 1.892 178.520 176.600 0.047 0.000 1.047 400 K CA 2.149 58.469 56.287 0.056 0.000 0.928 400 K CB 0.035 32.510 32.500 -0.041 0.000 0.716 400 K HN 0.378 nan 8.250 nan 0.000 0.446 401 E N 0.681 120.886 120.200 0.008 0.000 2.072 401 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 401 E C 1.728 178.342 176.600 0.023 0.000 0.982 401 E CA 1.113 57.520 56.400 0.010 0.000 0.803 401 E CB 0.028 29.728 29.700 0.000 0.000 0.755 401 E HN 0.342 nan 8.360 nan 0.000 0.453 402 E N -0.016 120.200 120.200 0.026 0.000 2.160 402 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 402 E C 1.924 178.552 176.600 0.046 0.000 0.991 402 E CA 0.924 57.352 56.400 0.047 0.000 0.810 402 E CB -0.117 29.635 29.700 0.087 0.000 0.742 402 E HN 0.308 nan 8.360 nan 0.000 0.466 403 I N 0.533 121.129 120.570 0.043 0.000 2.480 403 I HA -0.152 4.018 4.170 -0.001 0.000 0.251 403 I C 2.168 178.307 176.117 0.037 0.000 1.124 403 I CA 0.726 62.039 61.300 0.022 0.000 1.444 403 I CB -0.009 37.971 38.000 -0.033 0.000 1.098 403 I HN 0.006 nan 8.210 nan 0.000 0.428 404 E N 0.814 121.048 120.200 0.056 0.000 2.106 404 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 404 E C 1.077 177.692 176.600 0.025 0.000 0.984 404 E CA 1.038 57.465 56.400 0.044 0.000 0.806 404 E CB 0.060 29.781 29.700 0.035 0.000 0.750 404 E HN 0.389 nan 8.360 nan 0.000 0.458 405 D N 0.669 121.082 120.400 0.021 0.000 2.378 405 D HA -0.113 4.527 4.640 -0.001 0.000 0.227 405 D C 0.248 176.555 176.300 0.012 0.000 1.012 405 D CA 0.772 54.780 54.000 0.014 0.000 0.905 405 D CB -0.270 40.538 40.800 0.013 0.000 0.895 405 D HN 0.406 nan 8.370 nan 0.000 0.532 406 E N 0.253 120.461 120.200 0.012 0.000 2.660 406 E HA -0.369 3.980 4.350 -0.001 0.000 0.260 406 E C 0.538 177.139 176.600 0.001 0.000 1.122 406 E CA 1.244 57.646 56.400 0.004 0.000 0.755 406 E CB -2.097 27.603 29.700 0.001 0.000 1.345 406 E HN 0.622 nan 8.360 nan 0.000 0.421 407 E N 0.852 121.056 120.200 0.007 0.000 2.358 407 E HA 0.079 4.429 4.350 -0.001 0.000 0.195 407 E C 0.618 177.218 176.600 0.001 0.000 1.010 407 E CA 0.484 56.886 56.400 0.004 0.000 0.856 407 E CB 0.212 29.919 29.700 0.011 0.000 0.795 407 E HN 0.421 nan 8.360 nan 0.000 0.504 408 K N -0.705 119.701 120.400 0.010 0.000 2.499 408 K HA 0.375 4.695 4.320 -0.001 0.000 0.277 408 K C -1.301 175.292 176.600 -0.012 0.000 1.025 408 K CA -0.726 55.561 56.287 0.001 0.000 0.900 408 K CB 2.423 34.951 32.500 0.046 0.000 1.494 408 K HN -0.103 nan 8.250 nan 0.000 0.442 409 T N 0.099 114.630 114.554 -0.037 0.000 2.916 409 T HA 0.273 4.623 4.350 -0.001 0.000 0.292 409 T C 0.593 175.232 174.700 -0.101 0.000 1.064 409 T CA -0.616 61.432 62.100 -0.087 0.000 1.011 409 T CB 1.160 69.973 68.868 -0.092 0.000 1.152 409 T HN 0.504 nan 8.240 nan 0.000 0.510 410 I N 2.332 122.744 120.570 -0.263 0.000 2.361 410 I HA 0.004 4.174 4.170 -0.001 0.000 0.251 410 I C 2.111 178.143 176.117 -0.141 0.000 1.133 410 I CA 1.785 62.900 61.300 -0.307 0.000 1.413 410 I CB -0.328 37.235 38.000 -0.729 0.000 1.073 410 I HN 0.809 nan 8.210 nan 0.000 0.424 411 E N 0.831 120.943 120.200 -0.147 0.000 2.097 411 E HA -0.269 4.081 4.350 -0.001 0.000 0.196 411 E C 1.820 178.355 176.600 -0.108 0.000 1.000 411 E CA 1.937 58.262 56.400 -0.125 0.000 0.804 411 E CB -0.297 29.334 29.700 -0.115 0.000 0.740 411 E HN 0.530 nan 8.360 nan 0.000 0.454 412 D N -1.090 119.242 120.400 -0.113 0.000 2.263 412 D HA -0.163 4.477 4.640 -0.001 0.000 0.208 412 D C 0.876 177.033 176.300 -0.239 0.000 0.971 412 D CA 0.896 54.790 54.000 -0.177 0.000 0.867 412 D CB -0.053 40.614 40.800 -0.221 0.000 0.929 412 D HN 0.358 nan 8.370 nan 0.000 0.492 413 Y N 0.368 120.603 120.300 -0.107 0.000 2.457 413 Y HA 0.245 4.795 4.550 -0.001 0.000 0.263 413 Y C 0.909 176.763 175.900 -0.076 0.000 1.164 413 Y CA -0.419 57.631 58.100 -0.084 0.000 1.274 413 Y CB 0.215 38.623 38.460 -0.086 0.000 1.097 413 Y HN -0.171 nan 8.280 nan 0.000 0.523 414 I N 1.298 121.877 120.570 0.014 0.000 2.668 414 I HA -0.113 4.057 4.170 -0.001 0.000 0.285 414 I C 0.504 176.618 176.117 -0.006 0.000 1.168 414 I CA 0.074 61.355 61.300 -0.031 0.000 1.424 414 I CB 0.175 38.104 38.000 -0.118 0.000 1.377 414 I HN 0.066 nan 8.210 nan 0.000 0.560 415 D N 7.122 127.539 120.400 0.027 0.000 2.570 415 D HA -0.109 4.531 4.640 -0.001 0.000 0.243 415 D C 0.965 177.273 176.300 0.012 0.000 1.171 415 D CA 0.636 54.659 54.000 0.039 0.000 0.879 415 D CB 0.675 41.517 40.800 0.071 0.000 1.143 415 D HN 0.431 nan 8.370 nan 0.000 0.511 416 K N 2.566 122.969 120.400 0.004 0.000 2.442 416 K HA -0.082 4.238 4.320 -0.001 0.000 0.198 416 K C 1.302 177.904 176.600 0.004 0.000 1.042 416 K CA 0.668 56.950 56.287 -0.008 0.000 0.958 416 K CB 0.274 32.764 32.500 -0.016 0.000 0.766 416 K HN 0.370 nan 8.250 nan 0.000 0.474 417 K N 0.167 120.578 120.400 0.019 0.000 2.505 417 K HA 0.121 4.441 4.320 -0.001 0.000 0.192 417 K C 0.349 176.968 176.600 0.033 0.000 1.025 417 K CA 0.224 56.526 56.287 0.024 0.000 1.086 417 K CB 0.176 32.693 32.500 0.030 0.000 0.840 417 K HN 0.120 nan 8.250 nan 0.000 0.514 418 M N 1.273 120.895 119.600 0.037 0.000 2.478 418 M HA 0.102 4.581 4.480 -0.001 0.000 0.327 418 M C 0.685 177.001 176.300 0.027 0.000 1.187 418 M CA -0.447 54.885 55.300 0.052 0.000 1.022 418 M CB 1.290 33.943 32.600 0.089 0.000 1.629 418 M HN -0.001 nan 8.290 nan 0.000 0.461 419 N N 0.028 118.749 118.700 0.035 0.000 2.197 419 N HA -0.037 4.702 4.740 -0.001 0.000 0.201 419 N C -0.005 175.517 175.510 0.021 0.000 1.148 419 N CA 0.073 53.133 53.050 0.017 0.000 0.883 419 N CB 0.207 38.702 38.487 0.013 0.000 1.012 419 N HN 0.654 nan 8.380 nan 0.000 0.507 420 D N -0.337 120.098 120.400 0.058 0.000 2.501 420 D HA 0.248 4.888 4.640 -0.001 0.000 0.224 420 D C -0.289 176.064 176.300 0.090 0.000 1.202 420 D CA -0.522 53.528 54.000 0.084 0.000 0.829 420 D CB -0.013 40.864 40.800 0.128 0.000 1.023 420 D HN 0.233 nan 8.370 nan 0.000 0.499 421 A N 1.595 124.388 122.820 -0.046 0.000 2.366 421 A HA 0.395 4.714 4.320 -0.001 0.000 0.272 421 A C 0.176 177.568 177.584 -0.320 0.000 1.135 421 A CA -0.502 51.309 52.037 -0.377 0.000 0.804 421 A CB 0.407 19.107 19.000 -0.500 0.000 1.064 421 A HN 0.372 nan 8.150 nan 0.000 0.499 422 D N 2.014 122.189 120.400 -0.374 0.000 2.248 422 D HA 0.266 4.906 4.640 -0.001 0.000 0.246 422 D C 0.419 176.571 176.300 -0.246 0.000 1.027 422 D CA -0.341 53.536 54.000 -0.205 0.000 0.853 422 D CB 1.573 42.334 40.800 -0.064 0.000 1.243 422 D HN 0.267 nan 8.370 nan 0.000 0.462 423 S N 1.531 117.132 115.700 -0.165 0.000 2.380 423 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 423 S C 1.828 176.373 174.600 -0.091 0.000 1.043 423 S CA 1.935 60.052 58.200 -0.138 0.000 1.038 423 S CB -0.285 62.860 63.200 -0.091 0.000 0.872 423 S HN 0.672 nan 8.310 nan 0.000 0.456 424 T N 2.084 116.612 114.554 -0.045 0.000 2.737 424 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 424 T C 2.410 177.140 174.700 0.051 0.000 1.038 424 T CA 1.523 63.627 62.100 0.008 0.000 1.144 424 T CB -0.514 68.368 68.868 0.023 0.000 0.866 424 T HN 0.662 nan 8.240 nan 0.000 0.434 425 S N 1.430 117.181 115.700 0.084 0.000 2.368 425 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 425 S C 2.195 176.948 174.600 0.255 0.000 1.029 425 S CA 0.822 59.165 58.200 0.238 0.000 0.988 425 S CB -1.009 62.475 63.200 0.474 0.000 0.838 425 S HN 0.260 nan 8.310 nan 0.000 0.462 426 V N 2.614 122.490 119.914 -0.064 0.000 2.287 426 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 426 V C 2.788 178.907 176.094 0.042 0.000 1.053 426 V CA 2.342 64.521 62.300 -0.202 0.000 1.027 426 V CB -0.868 30.660 31.823 -0.492 0.000 0.646 426 V HN 0.573 nan 8.190 nan 0.000 0.447 427 E N -0.084 120.132 120.200 0.028 0.000 2.150 427 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 427 E C 2.288 178.983 176.600 0.159 0.000 0.985 427 E CA 1.120 57.579 56.400 0.097 0.000 0.814 427 E CB -0.314 29.411 29.700 0.042 0.000 0.752 427 E HN 0.616 nan 8.360 nan 0.000 0.466 428 A N 1.325 124.228 122.820 0.137 0.000 1.902 428 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 428 A C 2.127 179.796 177.584 0.142 0.000 1.181 428 A CA 1.386 53.502 52.037 0.132 0.000 0.623 428 A CB -0.445 18.633 19.000 0.129 0.000 0.818 428 A HN 0.229 nan 8.150 nan 0.000 0.443 429 M N -2.173 117.549 119.600 0.203 0.000 2.175 429 M HA -0.116 4.364 4.480 -0.001 0.000 0.264 429 M C 2.076 178.452 176.300 0.125 0.000 1.063 429 M CA 1.790 57.197 55.300 0.178 0.000 1.119 429 M CB -0.217 32.565 32.600 0.302 0.000 1.377 429 M HN 0.566 nan 8.290 nan 0.000 0.415 430 Y N -0.096 120.236 120.300 0.052 0.000 2.224 430 Y HA -0.217 4.332 4.550 -0.001 0.000 0.289 430 Y C 2.639 178.538 175.900 -0.003 0.000 1.146 430 Y CA 1.987 60.091 58.100 0.006 0.000 1.182 430 Y CB -0.429 38.027 38.460 -0.006 0.000 0.983 430 Y HN 0.314 nan 8.280 nan 0.000 0.524 431 S N -1.018 114.689 115.700 0.012 0.000 2.368 431 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 431 S C 2.011 176.551 174.600 -0.100 0.000 1.030 431 S CA 1.518 59.688 58.200 -0.050 0.000 0.999 431 S CB -0.755 62.473 63.200 0.047 0.000 0.844 431 S HN 0.294 nan 8.310 nan 0.000 0.459 432 V N 2.241 122.122 119.914 -0.055 0.000 2.295 432 V HA -0.106 4.014 4.120 -0.001 0.000 0.246 432 V C 2.906 178.933 176.094 -0.111 0.000 1.049 432 V CA 1.703 63.978 62.300 -0.042 0.000 1.024 432 V CB -1.489 30.339 31.823 0.009 0.000 0.648 432 V HN 0.606 nan 8.190 nan 0.000 0.447 433 A N -0.248 122.453 122.820 -0.199 0.000 1.865 433 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 433 A C 2.588 179.975 177.584 -0.329 0.000 1.191 433 A CA 2.472 54.342 52.037 -0.279 0.000 0.623 433 A CB -1.032 17.785 19.000 -0.306 0.000 0.826 433 A HN 0.493 nan 8.150 nan 0.000 0.444 434 S N -0.797 114.621 115.700 -0.471 0.000 2.370 434 S HA -0.278 4.192 4.470 -0.001 0.000 0.226 434 S C 2.163 176.663 174.600 -0.166 0.000 1.033 434 S CA 1.958 59.918 58.200 -0.400 0.000 1.011 434 S CB -0.416 62.482 63.200 -0.503 0.000 0.852 434 S HN 0.676 nan 8.310 nan 0.000 0.457 435 Q N -0.492 119.255 119.800 -0.090 0.000 2.079 435 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 435 Q C 2.560 178.591 176.000 0.052 0.000 0.974 435 Q CA 1.731 57.556 55.803 0.037 0.000 0.840 435 Q CB -0.394 28.357 28.738 0.021 0.000 0.898 435 Q HN 0.642 nan 8.270 nan 0.000 0.430 436 C N 0.331 119.623 119.300 -0.013 0.000 2.422 436 C HA -0.083 4.377 4.460 -0.001 0.000 0.279 436 C C 2.031 176.992 174.990 -0.049 0.000 1.305 436 C CA 0.532 59.554 59.018 0.007 0.000 1.757 436 C CB -0.686 27.047 27.740 -0.011 0.000 1.962 436 C HN 0.438 nan 8.230 nan 0.000 0.499 437 L N -0.368 120.746 121.223 -0.182 0.000 2.653 437 L HA 0.117 4.457 4.340 -0.001 0.000 0.232 437 L C 0.884 177.744 176.870 -0.017 0.000 1.169 437 L CA -0.081 54.531 54.840 -0.379 0.000 0.951 437 L CB -0.733 41.041 42.059 -0.476 0.000 1.181 437 L HN 0.490 nan 8.230 nan 0.000 0.460 438 H N 1.729 120.820 119.070 0.036 0.000 3.107 438 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 438 H C 0.844 176.282 175.328 0.184 0.000 0.981 438 H CA 0.354 56.452 56.048 0.085 0.000 1.443 438 H CB 1.101 30.896 29.762 0.055 0.000 1.479 438 H HN 0.235 nan 8.280 nan 0.000 0.564 439 E N 3.829 124.126 120.200 0.161 0.000 2.153 439 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 439 E C 0.114 176.798 176.600 0.140 0.000 0.988 439 E CA 1.111 57.604 56.400 0.156 0.000 0.811 439 E CB 0.224 29.962 29.700 0.064 0.000 0.746 439 E HN 0.503 nan 8.360 nan 0.000 0.466 440 K N 1.868 122.399 120.400 0.219 0.000 2.284 440 K HA 0.074 4.394 4.320 -0.001 0.000 0.287 440 K C 1.248 177.924 176.600 0.127 0.000 1.081 440 K CA -0.160 56.218 56.287 0.152 0.000 0.910 440 K CB 0.888 33.480 32.500 0.152 0.000 1.088 440 K HN 0.006 nan 8.250 nan 0.000 0.478 441 K N 1.707 122.152 120.400 0.075 0.000 2.160 441 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 441 K C 0.773 177.395 176.600 0.036 0.000 1.047 441 K CA 1.503 57.828 56.287 0.062 0.000 0.930 441 K CB -0.042 32.475 32.500 0.029 0.000 0.720 441 K HN 0.298 nan 8.250 nan 0.000 0.450 442 N N 0.589 119.297 118.700 0.013 0.000 2.459 442 N HA -0.040 4.700 4.740 -0.001 0.000 0.181 442 N C 0.924 176.405 175.510 -0.048 0.000 1.046 442 N CA 0.788 53.831 53.050 -0.012 0.000 0.904 442 N CB 0.165 38.645 38.487 -0.011 0.000 0.964 442 N HN 0.262 nan 8.380 nan 0.000 0.444 443 K N 0.523 120.868 120.400 -0.091 0.000 2.379 443 K HA 0.129 4.449 4.320 -0.001 0.000 0.194 443 K C 0.438 176.885 176.600 -0.255 0.000 1.031 443 K CA 0.024 56.155 56.287 -0.259 0.000 1.037 443 K CB 0.505 32.675 32.500 -0.549 0.000 0.824 443 K HN 0.193 nan 8.250 nan 0.000 0.516 444 R N 2.332 122.787 120.500 -0.074 0.000 2.643 444 R HA 0.088 4.428 4.340 -0.001 0.000 0.270 444 R C -2.095 174.207 176.300 0.002 0.000 1.061 444 R CA -1.247 54.861 56.100 0.012 0.000 1.107 444 R CB -0.161 30.198 30.300 0.098 0.000 0.999 444 R HN 0.007 nan 8.270 nan 0.000 0.460 445 P HA 0.006 nan 4.420 nan 0.000 0.274 445 P C -1.098 176.229 177.300 0.046 0.000 1.231 445 P CA -0.413 62.701 63.100 0.024 0.000 0.790 445 P CB 0.565 32.284 31.700 0.032 0.000 0.951 446 D N 0.934 121.357 120.400 0.038 0.000 2.377 446 D HA -0.006 4.634 4.640 -0.001 0.000 0.245 446 D C 1.178 177.510 176.300 0.053 0.000 1.196 446 D CA -0.545 53.489 54.000 0.056 0.000 0.962 446 D CB 0.207 41.032 40.800 0.042 0.000 1.127 446 D HN 0.129 nan 8.370 nan 0.000 0.471 447 I N -0.336 120.272 120.570 0.063 0.000 2.335 447 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 447 I C 1.946 178.046 176.117 -0.028 0.000 1.129 447 I CA 1.644 62.933 61.300 -0.018 0.000 1.402 447 I CB -0.455 37.473 38.000 -0.120 0.000 1.069 447 I HN 0.432 nan 8.210 nan 0.000 0.424 448 K N 0.863 121.260 120.400 -0.006 0.000 2.057 448 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 448 K C 2.147 178.750 176.600 0.005 0.000 1.049 448 K CA 1.602 57.886 56.287 -0.006 0.000 0.931 448 K CB -0.331 32.169 32.500 -0.000 0.000 0.714 448 K HN 0.162 nan 8.250 nan 0.000 0.440 449 K N 0.134 120.542 120.400 0.014 0.000 2.057 449 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 449 K C 1.754 178.372 176.600 0.030 0.000 1.049 449 K CA 1.574 57.873 56.287 0.021 0.000 0.931 449 K CB -0.632 31.881 32.500 0.021 0.000 0.714 449 K HN 0.010 nan 8.250 nan 0.000 0.440 450 V N 1.433 121.369 119.914 0.038 0.000 2.287 450 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 450 V C 2.529 178.658 176.094 0.058 0.000 1.053 450 V CA 2.238 64.579 62.300 0.068 0.000 1.027 450 V CB -0.592 31.291 31.823 0.099 0.000 0.646 450 V HN 0.464 nan 8.190 nan 0.000 0.447 451 Q N -0.638 119.172 119.800 0.017 0.000 2.029 451 Q HA -0.330 4.010 4.340 -0.001 0.000 0.209 451 Q C 2.429 178.444 176.000 0.024 0.000 0.999 451 Q CA 2.426 58.236 55.803 0.011 0.000 0.857 451 Q CB -0.253 28.478 28.738 -0.011 0.000 0.926 451 Q HN 0.705 nan 8.270 nan 0.000 0.415 452 Q N 0.103 119.917 119.800 0.022 0.000 2.029 452 Q HA -0.222 4.118 4.340 -0.001 0.000 0.209 452 Q C 2.213 178.232 176.000 0.032 0.000 0.999 452 Q CA 1.626 57.444 55.803 0.025 0.000 0.857 452 Q CB -0.298 28.453 28.738 0.022 0.000 0.926 452 Q HN 0.397 nan 8.270 nan 0.000 0.415 453 L N 0.105 121.352 121.223 0.038 0.000 2.083 453 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 453 L C 2.317 179.218 176.870 0.051 0.000 1.083 453 L CA 0.824 55.691 54.840 0.045 0.000 0.752 453 L CB -0.348 41.739 42.059 0.047 0.000 0.899 453 L HN 0.261 nan 8.230 nan 0.000 0.433 454 L N -1.046 120.210 121.223 0.056 0.000 2.156 454 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 454 L C 2.583 179.473 176.870 0.035 0.000 1.095 454 L CA 0.698 55.570 54.840 0.052 0.000 0.770 454 L CB -0.261 41.839 42.059 0.070 0.000 0.914 454 L HN 0.243 nan 8.230 nan 0.000 0.439 455 Q N 0.079 119.898 119.800 0.031 0.000 2.123 455 Q HA -0.152 4.188 4.340 -0.001 0.000 0.199 455 Q C 2.024 178.043 176.000 0.031 0.000 0.966 455 Q CA 1.226 57.044 55.803 0.025 0.000 0.845 455 Q CB -0.006 28.745 28.738 0.022 0.000 0.907 455 Q HN 0.391 nan 8.270 nan 0.000 0.439 456 E N -0.216 120.005 120.200 0.036 0.000 2.160 456 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 456 E C 1.793 178.423 176.600 0.050 0.000 0.991 456 E CA 1.034 57.458 56.400 0.040 0.000 0.810 456 E CB -0.171 29.553 29.700 0.039 0.000 0.742 456 E HN 0.404 nan 8.360 nan 0.000 0.466 457 M N 1.270 120.905 119.600 0.058 0.000 2.117 457 M HA -0.107 4.373 4.480 -0.001 0.000 0.262 457 M C 1.170 177.521 176.300 0.085 0.000 1.065 457 M CA 1.417 56.765 55.300 0.080 0.000 1.114 457 M CB -0.178 32.476 32.600 0.089 0.000 1.361 457 M HN 0.019 nan 8.290 nan 0.000 0.408 458 T N 0.000 114.590 114.554 0.061 0.000 3.816 458 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 458 T CA 0.000 62.138 62.100 0.063 0.000 1.349 458 T CB 0.000 68.889 68.868 0.035 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658