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 1rff_1_B DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMPNAES WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXSVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFFX DATA SEQUENCE XXXXXXXTFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVP 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 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.385 175.510 -0.208 0.000 1.280 162 N CA 0.000 52.948 53.050 -0.171 0.000 0.885 162 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 163 P HA 0.156 nan 4.420 nan 0.000 0.240 163 P C 0.719 177.837 177.300 -0.303 0.000 1.190 163 P CA 0.503 63.370 63.100 -0.389 0.000 0.781 163 P CB 0.123 31.472 31.700 -0.584 0.000 0.931 164 F N -0.037 119.914 119.950 0.002 0.000 2.262 164 F HA 0.132 4.658 4.527 -0.001 0.000 0.292 164 F C 1.264 177.248 175.800 0.307 0.000 1.081 164 F CA 0.283 58.336 58.000 0.089 0.000 1.355 164 F CB -1.034 37.711 39.000 -0.425 0.000 1.069 164 F HN -0.208 nan 8.300 nan 0.000 0.506 165 Q N -0.328 119.588 119.800 0.193 0.000 2.475 165 Q HA -0.256 4.083 4.340 -0.001 0.000 0.280 165 Q C -0.580 175.580 176.000 0.267 0.000 1.234 165 Q CA 0.647 56.540 55.803 0.151 0.000 0.873 165 Q CB -2.422 26.412 28.738 0.161 0.000 1.256 165 Q HN 0.528 nan 8.270 nan 0.000 0.475 166 F N 0.592 120.457 119.950 -0.143 0.000 2.404 166 F HA 0.534 5.060 4.527 -0.001 0.000 0.354 166 F C -0.497 175.104 175.800 -0.332 0.000 1.122 166 F CA -0.764 57.233 58.000 -0.006 0.000 1.080 166 F CB 0.730 39.633 39.000 -0.163 0.000 1.131 166 F HN -0.030 nan 8.300 nan 0.000 0.471 167 Y N 5.284 125.376 120.300 -0.347 0.000 2.570 167 Y HA 0.591 5.140 4.550 -0.001 0.000 0.345 167 Y C -0.619 175.078 175.900 -0.338 0.000 1.014 167 Y CA -1.093 56.866 58.100 -0.234 0.000 1.063 167 Y CB 1.682 40.148 38.460 0.010 0.000 1.272 167 Y HN 0.400 nan 8.280 nan 0.000 0.477 168 L N 1.304 122.559 121.223 0.053 0.000 2.352 168 L HA 0.550 4.889 4.340 -0.001 0.000 0.269 168 L C 0.276 177.232 176.870 0.144 0.000 1.034 168 L CA -1.034 53.818 54.840 0.020 0.000 0.806 168 L CB 1.631 43.667 42.059 -0.038 0.000 1.244 168 L HN 0.747 nan 8.230 nan 0.000 0.447 169 T N -1.185 113.424 114.554 0.090 0.000 2.868 169 T HA 0.214 4.564 4.350 -0.001 0.000 0.292 169 T C 0.168 174.973 174.700 0.175 0.000 1.028 169 T CA -0.752 61.437 62.100 0.149 0.000 1.059 169 T CB 1.045 69.937 68.868 0.041 0.000 0.991 169 T HN 0.567 nan 8.240 nan 0.000 0.531 170 R N 0.633 121.274 120.500 0.236 0.000 2.623 170 R HA 0.356 4.695 4.340 -0.001 0.000 0.271 170 R C -1.207 175.165 176.300 0.120 0.000 1.043 170 R CA -0.320 55.882 56.100 0.171 0.000 1.083 170 R CB 0.143 30.546 30.300 0.171 0.000 0.974 170 R HN 0.557 nan 8.270 nan 0.000 0.436 171 V N 3.717 123.664 119.914 0.054 0.000 2.378 171 V HA 0.155 4.274 4.120 -0.001 0.000 0.288 171 V C -0.407 175.656 176.094 -0.052 0.000 1.016 171 V CA -0.599 61.693 62.300 -0.013 0.000 0.840 171 V CB 1.890 33.703 31.823 -0.017 0.000 0.994 171 V HN 0.854 nan 8.190 nan 0.000 0.431 172 S N 3.711 119.332 115.700 -0.131 0.000 2.488 172 S HA 0.494 4.963 4.470 -0.001 0.000 0.278 172 S C 1.163 175.698 174.600 -0.108 0.000 1.259 172 S CA 0.681 58.812 58.200 -0.114 0.000 1.061 172 S CB 0.739 63.859 63.200 -0.133 0.000 0.910 172 S HN 1.397 nan 8.310 nan 0.000 0.491 173 G N 1.650 110.424 108.800 -0.042 0.000 2.316 173 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.203 173 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.203 173 G C 0.210 175.104 174.900 -0.009 0.000 0.999 173 G CA -0.235 44.848 45.100 -0.027 0.000 0.649 173 G HN 1.251 nan 8.290 nan 0.000 0.489 174 V N -0.306 119.609 119.914 0.002 0.000 3.051 174 V HA 0.648 4.767 4.120 -0.001 0.000 0.306 174 V C 0.851 176.991 176.094 0.076 0.000 1.083 174 V CA -0.620 61.713 62.300 0.054 0.000 1.104 174 V CB 0.818 32.687 31.823 0.076 0.000 1.027 174 V HN 0.368 nan 8.190 nan 0.000 0.483 175 K N 3.665 124.146 120.400 0.135 0.000 2.527 175 K HA 0.125 4.444 4.320 -0.001 0.000 0.278 175 K C -1.612 174.974 176.600 -0.024 0.000 0.981 175 K CA -0.378 55.938 56.287 0.048 0.000 1.009 175 K CB 0.302 32.818 32.500 0.027 0.000 0.895 175 K HN 0.570 nan 8.250 nan 0.000 0.493 176 P HA -0.294 nan 4.420 nan 0.000 0.217 176 P C 0.679 177.859 177.300 -0.201 0.000 1.151 176 P CA 1.578 64.614 63.100 -0.108 0.000 0.849 176 P CB 0.088 31.734 31.700 -0.090 0.000 0.787 177 K N -1.437 118.786 120.400 -0.295 0.000 2.211 177 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 177 K C 1.220 177.421 176.600 -0.665 0.000 1.047 177 K CA 1.567 57.588 56.287 -0.443 0.000 0.935 177 K CB -0.977 31.230 32.500 -0.489 0.000 0.728 177 K HN 0.149 nan 8.250 nan 0.000 0.452 178 Y N 0.863 120.936 120.300 -0.378 0.000 2.511 178 Y HA 0.139 4.688 4.550 -0.001 0.000 0.279 178 Y C 1.150 176.658 175.900 -0.654 0.000 1.157 178 Y CA 0.087 57.831 58.100 -0.593 0.000 1.300 178 Y CB 0.168 38.529 38.460 -0.164 0.000 1.052 178 Y HN 0.198 nan 8.280 nan 0.000 0.529 179 N N -1.390 117.126 118.700 -0.307 0.000 2.184 179 N HA -0.021 4.718 4.740 -0.001 0.000 0.206 179 N C 1.729 177.148 175.510 -0.151 0.000 1.151 179 N CA 0.778 53.732 53.050 -0.160 0.000 0.878 179 N CB 0.144 38.602 38.487 -0.049 0.000 1.014 179 N HN 0.266 nan 8.380 nan 0.000 0.512 180 S N -0.506 115.040 115.700 -0.257 0.000 2.399 180 S HA -0.048 4.421 4.470 -0.001 0.000 0.231 180 S C 1.690 176.293 174.600 0.005 0.000 1.022 180 S CA 1.258 59.385 58.200 -0.121 0.000 0.983 180 S CB -0.462 62.655 63.200 -0.138 0.000 0.803 180 S HN 0.226 nan 8.310 nan 0.000 0.480 181 G N 0.417 109.266 108.800 0.082 0.000 3.502 181 G HA2 0.641 4.600 3.960 -0.001 0.000 0.267 181 G HA3 0.641 4.600 3.960 -0.001 0.000 0.267 181 G C 0.110 175.294 174.900 0.474 0.000 1.090 181 G CA 0.134 45.436 45.100 0.337 0.000 0.795 181 G HN 0.770 nan 8.290 nan 0.000 0.535 182 A N 0.008 123.027 122.820 0.331 0.000 2.281 182 A HA 0.887 5.206 4.320 -0.001 0.000 0.329 182 A C -0.764 176.944 177.584 0.206 0.000 1.122 182 A CA -0.507 51.730 52.037 0.334 0.000 0.850 182 A CB 1.095 20.261 19.000 0.277 0.000 1.207 182 A HN 0.230 nan 8.150 nan 0.000 0.495 183 L N 0.596 121.933 121.223 0.189 0.000 2.386 183 L HA 0.405 4.744 4.340 -0.001 0.000 0.271 183 L C -0.444 176.563 176.870 0.228 0.000 0.993 183 L CA -0.684 54.226 54.840 0.115 0.000 0.819 183 L CB 2.046 44.098 42.059 -0.013 0.000 1.294 183 L HN 0.960 nan 8.230 nan 0.000 0.414 184 H N 1.477 120.586 119.070 0.064 0.000 2.508 184 H HA 0.288 4.843 4.556 -0.001 0.000 0.344 184 H C 0.751 176.007 175.328 -0.120 0.000 1.192 184 H CA -0.163 55.944 56.048 0.099 0.000 1.290 184 H CB 1.564 31.345 29.762 0.031 0.000 1.571 184 H HN 0.624 nan 8.280 nan 0.000 0.555 185 I N 1.937 121.859 120.570 -1.080 0.000 2.264 185 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 185 I C 1.600 177.250 176.117 -0.779 0.000 1.111 185 I CA 1.457 62.045 61.300 -1.186 0.000 1.382 185 I CB -0.106 36.783 38.000 -1.852 0.000 1.060 185 I HN 0.647 nan 8.210 nan 0.000 0.418 186 K N 0.483 120.526 120.400 -0.594 0.000 2.152 186 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 186 K C 1.636 178.056 176.600 -0.299 0.000 1.048 186 K CA 1.722 57.822 56.287 -0.313 0.000 0.933 186 K CB -0.216 32.257 32.500 -0.044 0.000 0.721 186 K HN 0.481 nan 8.250 nan 0.000 0.447 187 D N 0.929 121.163 120.400 -0.276 0.000 2.117 187 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 187 D C 1.949 177.757 176.300 -0.820 0.000 0.982 187 D CA 1.047 54.830 54.000 -0.362 0.000 0.828 187 D CB -0.170 40.498 40.800 -0.220 0.000 0.967 187 D HN 0.203 nan 8.370 nan 0.000 0.464 188 I N 0.773 120.853 120.570 -0.817 0.000 2.286 188 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 188 I C 2.142 177.792 176.117 -0.778 0.000 1.115 188 I CA 0.787 61.460 61.300 -1.044 0.000 1.392 188 I CB -0.093 37.593 38.000 -0.524 0.000 1.065 188 I HN -0.068 nan 8.210 nan 0.000 0.418 189 L N 0.172 121.074 121.223 -0.535 0.000 2.591 189 L HA 0.054 4.393 4.340 -0.001 0.000 0.228 189 L C 1.381 178.195 176.870 -0.093 0.000 1.133 189 L CA -0.241 54.411 54.840 -0.313 0.000 0.880 189 L CB -0.384 41.361 42.059 -0.522 0.000 1.033 189 L HN 0.222 nan 8.230 nan 0.000 0.450 190 S N 0.827 116.411 115.700 -0.193 0.000 2.585 190 S HA 0.142 4.611 4.470 -0.001 0.000 0.273 190 S C -1.139 173.541 174.600 0.135 0.000 1.339 190 S CA -1.108 57.059 58.200 -0.055 0.000 1.028 190 S CB 0.852 63.992 63.200 -0.101 0.000 0.906 190 S HN -0.029 nan 8.310 nan 0.000 0.528 191 P HA -0.098 nan 4.420 nan 0.000 0.221 191 P C 1.504 178.883 177.300 0.132 0.000 1.145 191 P CA 0.980 64.219 63.100 0.233 0.000 0.795 191 P CB -0.155 31.577 31.700 0.053 0.000 0.775 192 L N -2.411 118.882 121.223 0.116 0.000 2.187 192 L HA -0.141 4.198 4.340 -0.001 0.000 0.213 192 L C 2.363 179.297 176.870 0.107 0.000 1.100 192 L CA 1.288 56.191 54.840 0.105 0.000 0.765 192 L CB -0.881 41.259 42.059 0.135 0.000 0.904 192 L HN -0.104 nan 8.230 nan 0.000 0.437 193 F N -0.328 119.546 119.950 -0.126 0.000 2.512 193 F HA 0.259 4.785 4.527 -0.001 0.000 0.296 193 F C 1.330 176.813 175.800 -0.529 0.000 1.110 193 F CA 0.364 58.244 58.000 -0.201 0.000 1.446 193 F CB 0.128 39.073 39.000 -0.091 0.000 1.092 193 F HN 0.040 nan 8.300 nan 0.000 0.554 194 G N -1.202 107.342 108.800 -0.426 0.000 2.347 194 G HA2 0.210 4.170 3.960 -0.001 0.000 0.303 194 G HA3 0.210 4.170 3.960 -0.001 0.000 0.303 194 G C -1.199 173.453 174.900 -0.413 0.000 1.481 194 G CA -1.068 43.468 45.100 -0.940 0.000 0.914 194 G HN -0.234 nan 8.290 nan 0.000 0.638 195 T N 1.752 116.173 114.554 -0.222 0.000 2.794 195 T HA 0.390 4.740 4.350 -0.001 0.000 0.304 195 T C 0.516 175.106 174.700 -0.183 0.000 0.973 195 T CA -0.208 61.842 62.100 -0.083 0.000 0.972 195 T CB 0.803 69.696 68.868 0.041 0.000 0.952 195 T HN 0.542 nan 8.240 nan 0.000 0.509 196 L N 5.037 125.822 121.223 -0.730 0.000 2.559 196 L HA 0.054 4.394 4.340 -0.001 0.000 0.274 196 L C 1.099 177.790 176.870 -0.299 0.000 1.205 196 L CA 0.713 55.292 54.840 -0.434 0.000 0.907 196 L CB 0.525 42.194 42.059 -0.649 0.000 1.153 196 L HN 0.481 nan 8.230 nan 0.000 0.490 197 V N 2.385 122.255 119.914 -0.074 0.000 2.922 197 V HA 0.273 4.393 4.120 -0.001 0.000 0.242 197 V C 0.679 176.770 176.094 -0.004 0.000 1.094 197 V CA 0.899 63.179 62.300 -0.034 0.000 1.106 197 V CB 0.571 32.395 31.823 0.001 0.000 0.799 197 V HN 0.816 nan 8.190 nan 0.000 0.474 198 S N -0.867 114.865 115.700 0.053 0.000 2.567 198 S HA 0.617 5.086 4.470 -0.001 0.000 0.270 198 S C -1.136 173.663 174.600 0.331 0.000 1.152 198 S CA 0.116 58.407 58.200 0.152 0.000 0.835 198 S CB 2.006 65.260 63.200 0.090 0.000 1.115 198 S HN 0.570 nan 8.310 nan 0.000 0.459 199 S N 1.423 117.348 115.700 0.374 0.000 2.556 199 S HA 0.903 5.373 4.470 -0.001 0.000 0.271 199 S C -0.968 173.710 174.600 0.130 0.000 1.135 199 S CA -0.510 57.852 58.200 0.270 0.000 0.858 199 S CB 1.520 64.861 63.200 0.234 0.000 1.114 199 S HN 1.478 nan 8.310 nan 0.000 0.468 200 A N 1.797 124.457 122.820 -0.265 0.000 2.343 200 A HA 0.775 5.094 4.320 -0.001 0.000 0.316 200 A C -0.878 176.679 177.584 -0.045 0.000 1.104 200 A CA -0.678 51.166 52.037 -0.322 0.000 0.768 200 A CB 1.358 19.833 19.000 -0.875 0.000 1.213 200 A HN 0.672 nan 8.150 nan 0.000 0.456 201 Q N 1.952 121.783 119.800 0.051 0.000 2.357 201 Q HA 0.385 4.724 4.340 -0.001 0.000 0.266 201 Q C -1.654 174.536 176.000 0.317 0.000 1.021 201 Q CA 0.016 55.986 55.803 0.278 0.000 0.784 201 Q CB 1.400 30.358 28.738 0.367 0.000 1.243 201 Q HN 0.621 nan 8.270 nan 0.000 0.465 202 F N 2.281 122.387 119.950 0.259 0.000 2.411 202 F HA 0.414 4.940 4.527 -0.001 0.000 0.355 202 F C 0.930 176.936 175.800 0.344 0.000 1.117 202 F CA -0.093 58.128 58.000 0.368 0.000 1.139 202 F CB 0.816 39.999 39.000 0.306 0.000 1.120 202 F HN 0.380 nan 8.300 nan 0.000 0.493 203 N N 1.290 120.346 118.700 0.593 0.000 3.378 203 N HA 0.096 4.835 4.740 -0.001 0.000 0.294 203 N C -0.581 175.171 175.510 0.404 0.000 1.544 203 N CA -0.361 52.791 53.050 0.170 0.000 0.872 203 N CB 1.000 39.221 38.487 -0.443 0.000 1.670 203 N HN 0.422 nan 8.380 nan 0.000 0.551 204 Y N 0.738 121.054 120.300 0.027 0.000 2.439 204 Y HA 0.464 5.014 4.550 -0.001 0.000 0.281 204 Y C 0.433 176.465 175.900 0.221 0.000 1.145 204 Y CA 0.581 58.819 58.100 0.230 0.000 1.252 204 Y CB -0.299 38.273 38.460 0.187 0.000 1.271 204 Y HN 0.467 nan 8.280 nan 0.000 0.516 205 C N 2.404 121.600 119.300 -0.173 0.000 2.365 205 C HA 0.547 5.006 4.460 -0.001 0.000 0.351 205 C C -0.967 173.902 174.990 -0.202 0.000 1.240 205 C CA -0.541 58.376 59.018 -0.169 0.000 2.062 205 C CB -0.974 26.654 27.740 -0.187 0.000 2.387 205 C HN 0.311 nan 8.230 nan 0.000 0.537 206 F N 1.381 121.350 119.950 0.033 0.000 2.569 206 F HA 0.374 4.900 4.527 -0.001 0.000 0.312 206 F C -0.112 175.732 175.800 0.074 0.000 1.109 206 F CA -0.590 57.462 58.000 0.088 0.000 0.919 206 F CB 1.228 40.271 39.000 0.070 0.000 1.211 206 F HN 0.443 nan 8.300 nan 0.000 0.446 207 D N 2.698 123.279 120.400 0.302 0.000 2.461 207 D HA 0.314 4.954 4.640 -0.001 0.000 0.240 207 D C 0.621 177.115 176.300 0.322 0.000 1.094 207 D CA -0.180 53.975 54.000 0.258 0.000 0.868 207 D CB 1.691 42.610 40.800 0.198 0.000 1.062 207 D HN 0.282 nan 8.370 nan 0.000 0.530 208 V N 3.478 123.526 119.914 0.223 0.000 2.358 208 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 208 V C 1.779 177.900 176.094 0.045 0.000 1.047 208 V CA 1.418 63.791 62.300 0.122 0.000 1.035 208 V CB -0.264 31.591 31.823 0.053 0.000 0.658 208 V HN 0.531 nan 8.190 nan 0.000 0.452 209 D N -0.927 119.565 120.400 0.153 0.000 2.104 209 D HA -0.247 4.393 4.640 -0.001 0.000 0.194 209 D C 1.765 178.155 176.300 0.149 0.000 0.994 209 D CA 1.776 55.879 54.000 0.170 0.000 0.830 209 D CB -0.282 40.651 40.800 0.222 0.000 0.959 209 D HN 0.679 nan 8.370 nan 0.000 0.452 210 W N 1.544 122.871 121.300 0.044 0.000 2.355 210 W HA -0.159 4.500 4.660 -0.001 0.000 0.309 210 W C 2.155 178.682 176.519 0.013 0.000 1.206 210 W CA 0.862 58.232 57.345 0.042 0.000 1.284 210 W CB -0.528 28.975 29.460 0.072 0.000 1.145 210 W HN -0.039 nan 8.180 nan 0.000 0.502 211 L N 0.645 121.949 121.223 0.135 0.000 2.012 211 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 211 L C 2.253 179.033 176.870 -0.150 0.000 1.073 211 L CA 2.267 57.056 54.840 -0.085 0.000 0.748 211 L CB -1.361 40.824 42.059 0.210 0.000 0.891 211 L HN -0.016 nan 8.230 nan 0.000 0.431 212 V N -0.407 119.414 119.914 -0.156 0.000 2.407 212 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 212 V C 2.523 178.559 176.094 -0.098 0.000 1.055 212 V CA 2.011 64.205 62.300 -0.176 0.000 1.049 212 V CB -0.725 30.819 31.823 -0.465 0.000 0.662 212 V HN 0.463 nan 8.190 nan 0.000 0.455 213 K N -0.251 120.045 120.400 -0.174 0.000 2.362 213 K HA -0.125 4.194 4.320 -0.001 0.000 0.200 213 K C 2.100 178.535 176.600 -0.275 0.000 1.046 213 K CA 0.722 56.901 56.287 -0.179 0.000 0.952 213 K CB -0.064 32.337 32.500 -0.165 0.000 0.753 213 K HN 0.451 nan 8.250 nan 0.000 0.466 214 Q N -0.524 119.010 119.800 -0.443 0.000 2.389 214 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 214 Q C 0.020 175.794 176.000 -0.376 0.000 0.944 214 Q CA 0.756 56.234 55.803 -0.542 0.000 0.908 214 Q CB -0.037 28.135 28.738 -0.943 0.000 1.002 214 Q HN 0.317 nan 8.270 nan 0.000 0.493 215 Y N 1.847 121.993 120.300 -0.255 0.000 2.336 215 Y HA 0.141 4.690 4.550 -0.001 0.000 0.331 215 Y C -1.719 174.110 175.900 -0.118 0.000 1.211 215 Y CA -2.275 55.750 58.100 -0.124 0.000 1.346 215 Y CB 0.052 38.482 38.460 -0.050 0.000 1.271 215 Y HN -0.009 nan 8.280 nan 0.000 0.538 216 P HA 0.038 nan 4.420 nan 0.000 0.269 216 P C -2.131 175.107 177.300 -0.103 0.000 1.209 216 P CA -1.264 61.759 63.100 -0.128 0.000 0.776 216 P CB 0.451 31.959 31.700 -0.320 0.000 0.876 217 P HA -0.237 nan 4.420 nan 0.000 0.216 217 P C 1.349 178.608 177.300 -0.069 0.000 1.154 217 P CA 1.691 64.751 63.100 -0.067 0.000 0.865 217 P CB -0.288 31.370 31.700 -0.071 0.000 0.789 218 E N -1.305 118.787 120.200 -0.180 0.000 2.338 218 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 218 E C 0.841 177.483 176.600 0.070 0.000 1.007 218 E CA 1.123 57.437 56.400 -0.145 0.000 0.849 218 E CB -0.736 28.792 29.700 -0.287 0.000 0.774 218 E HN 0.261 nan 8.360 nan 0.000 0.506 219 F N 0.700 120.682 119.950 0.053 0.000 2.682 219 F HA 0.381 4.907 4.527 -0.001 0.000 0.308 219 F C 1.954 177.760 175.800 0.011 0.000 1.093 219 F CA -0.877 57.164 58.000 0.069 0.000 1.244 219 F CB -0.063 39.028 39.000 0.152 0.000 1.052 219 F HN -0.116 nan 8.300 nan 0.000 0.573 220 R N 0.536 121.123 120.500 0.144 0.000 2.241 220 R HA -0.066 4.273 4.340 -0.001 0.000 0.224 220 R C 1.356 177.642 176.300 -0.024 0.000 1.101 220 R CA 0.900 57.010 56.100 0.016 0.000 0.995 220 R CB -0.031 30.284 30.300 0.025 0.000 0.870 220 R HN 0.211 nan 8.270 nan 0.000 0.463 221 K N 0.069 120.486 120.400 0.028 0.000 2.358 221 K HA 0.098 4.417 4.320 -0.001 0.000 0.200 221 K C -0.117 176.487 176.600 0.006 0.000 1.030 221 K CA -0.080 56.218 56.287 0.019 0.000 1.097 221 K CB 0.613 33.136 32.500 0.039 0.000 0.862 221 K HN -0.072 nan 8.250 nan 0.000 0.534 222 K N 1.909 122.313 120.400 0.006 0.000 2.355 222 K HA 0.124 4.444 4.320 -0.001 0.000 0.270 222 K C -2.589 173.985 176.600 -0.044 0.000 1.003 222 K CA -1.908 54.376 56.287 -0.005 0.000 0.957 222 K CB -0.201 32.302 32.500 0.005 0.000 0.939 222 K HN -0.120 nan 8.250 nan 0.000 0.482 223 P HA 0.121 nan 4.420 nan 0.000 0.264 223 P C -0.386 176.916 177.300 0.003 0.000 1.193 223 P CA 0.410 63.510 63.100 -0.001 0.000 0.763 223 P CB 0.313 32.029 31.700 0.026 0.000 0.810 224 I N 3.356 123.906 120.570 -0.032 0.000 2.465 224 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 224 I C -0.362 175.757 176.117 0.003 0.000 1.014 224 I CA -1.055 60.227 61.300 -0.031 0.000 1.093 224 I CB 1.903 39.804 38.000 -0.165 0.000 1.267 224 I HN 0.140 nan 8.210 nan 0.000 0.431 225 L N 7.648 128.893 121.223 0.037 0.000 2.296 225 L HA 0.559 4.898 4.340 -0.001 0.000 0.286 225 L C -1.160 175.647 176.870 -0.105 0.000 1.023 225 L CA -0.145 54.682 54.840 -0.022 0.000 0.812 225 L CB 1.177 43.258 42.059 0.036 0.000 1.223 225 L HN 0.435 nan 8.230 nan 0.000 0.421 226 L N 6.346 127.474 121.223 -0.157 0.000 2.265 226 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 226 L C -0.727 175.995 176.870 -0.248 0.000 1.033 226 L CA -0.878 53.831 54.840 -0.218 0.000 0.814 226 L CB 1.513 43.292 42.059 -0.467 0.000 1.203 226 L HN 0.330 nan 8.230 nan 0.000 0.423 227 V N 3.790 123.548 119.914 -0.260 0.000 2.350 227 V HA 0.400 4.520 4.120 -0.001 0.000 0.276 227 V C 0.048 176.032 176.094 -0.184 0.000 1.028 227 V CA -0.490 61.556 62.300 -0.424 0.000 0.860 227 V CB 0.610 31.856 31.823 -0.962 0.000 0.990 227 V HN 0.780 nan 8.190 nan 0.000 0.453 228 H N 2.633 121.511 119.070 -0.321 0.000 2.943 228 H HA 0.625 5.180 4.556 -0.001 0.000 0.323 228 H C 0.261 175.528 175.328 -0.101 0.000 1.296 228 H CA -0.491 55.530 56.048 -0.046 0.000 1.155 228 H CB 2.350 32.082 29.762 -0.049 0.000 1.882 228 H HN 0.483 nan 8.280 nan 0.000 0.553 229 G N -0.009 108.939 108.800 0.247 0.000 3.596 229 G HA2 0.089 4.049 3.960 -0.001 0.000 0.274 229 G HA3 0.089 4.049 3.960 -0.001 0.000 0.274 229 G C -0.649 174.445 174.900 0.322 0.000 1.007 229 G CA -0.216 45.007 45.100 0.205 0.000 0.825 229 G HN 0.491 nan 8.290 nan 0.000 0.508 230 D N 1.325 122.075 120.400 0.583 0.000 2.414 230 D HA 0.374 5.013 4.640 -0.001 0.000 0.242 230 D C 0.439 176.904 176.300 0.275 0.000 1.129 230 D CA 0.719 54.945 54.000 0.376 0.000 0.885 230 D CB 1.146 42.099 40.800 0.254 0.000 1.198 230 D HN 0.153 nan 8.370 nan 0.000 0.437 231 K N 1.844 122.350 120.400 0.177 0.000 2.350 231 K HA 0.615 4.935 4.320 -0.001 0.000 0.241 231 K C 0.507 177.158 176.600 0.085 0.000 0.994 231 K CA -0.880 55.479 56.287 0.119 0.000 0.839 231 K CB 2.394 34.946 32.500 0.087 0.000 1.244 231 K HN 0.353 nan 8.250 nan 0.000 0.443 232 R N 0.349 120.879 120.500 0.051 0.000 3.853 232 R HA -0.310 4.029 4.340 -0.001 0.000 0.440 232 R C 1.240 177.545 176.300 0.007 0.000 0.241 232 R CA 1.560 57.672 56.100 0.021 0.000 1.395 232 R CB -1.257 29.057 30.300 0.024 0.000 0.984 232 R HN 0.695 nan 8.270 nan 0.000 0.570 233 E N 0.339 120.545 120.200 0.009 0.000 2.077 233 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 233 E C 1.978 178.589 176.600 0.017 0.000 0.989 233 E CA 1.868 58.252 56.400 -0.027 0.000 0.800 233 E CB -0.295 29.423 29.700 0.030 0.000 0.746 233 E HN 0.517 nan 8.360 nan 0.000 0.452 234 A N 0.911 123.800 122.820 0.114 0.000 1.902 234 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 234 A C 2.116 179.768 177.584 0.112 0.000 1.181 234 A CA 1.978 54.113 52.037 0.163 0.000 0.623 234 A CB -0.501 18.586 19.000 0.144 0.000 0.818 234 A HN 0.201 nan 8.150 nan 0.000 0.443 235 K N -0.289 120.166 120.400 0.092 0.000 2.057 235 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 235 K C 2.135 178.793 176.600 0.097 0.000 1.049 235 K CA 1.315 57.666 56.287 0.106 0.000 0.931 235 K CB -0.366 32.227 32.500 0.155 0.000 0.714 235 K HN 0.350 nan 8.250 nan 0.000 0.440 236 A N 1.092 123.904 122.820 -0.012 0.000 1.940 236 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 236 A C 1.882 179.427 177.584 -0.064 0.000 1.176 236 A CA 1.556 53.542 52.037 -0.084 0.000 0.631 236 A CB -0.834 18.048 19.000 -0.197 0.000 0.814 236 A HN 0.424 nan 8.150 nan 0.000 0.446 237 H N -1.227 117.867 119.070 0.041 0.000 2.389 237 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 237 H C 2.065 177.404 175.328 0.019 0.000 1.081 237 H CA 1.738 57.806 56.048 0.032 0.000 1.345 237 H CB -0.377 29.402 29.762 0.029 0.000 1.393 237 H HN 0.450 nan 8.280 nan 0.000 0.520 238 L N 0.425 121.704 121.223 0.092 0.000 2.056 238 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 238 L C 2.362 179.177 176.870 -0.093 0.000 1.078 238 L CA 1.585 56.391 54.840 -0.057 0.000 0.749 238 L CB -0.621 41.284 42.059 -0.257 0.000 0.901 238 L HN 0.241 nan 8.230 nan 0.000 0.433 239 H N -0.574 118.442 119.070 -0.089 0.000 2.353 239 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 239 H C 2.095 177.416 175.328 -0.013 0.000 1.090 239 H CA 1.428 57.441 56.048 -0.058 0.000 1.327 239 H CB -0.046 29.687 29.762 -0.050 0.000 1.383 239 H HN 0.528 nan 8.280 nan 0.000 0.508 240 A N 1.037 123.931 122.820 0.122 0.000 1.940 240 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 240 A C 2.347 179.983 177.584 0.087 0.000 1.176 240 A CA 1.487 53.579 52.037 0.092 0.000 0.631 240 A CB -0.506 18.554 19.000 0.100 0.000 0.814 240 A HN 0.449 nan 8.150 nan 0.000 0.446 241 Q N -1.128 118.727 119.800 0.092 0.000 2.119 241 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 241 Q C 2.298 178.396 176.000 0.164 0.000 0.972 241 Q CA 1.333 57.206 55.803 0.115 0.000 0.847 241 Q CB -0.251 28.544 28.738 0.096 0.000 0.903 241 Q HN 0.700 nan 8.270 nan 0.000 0.433 242 A N 0.580 123.457 122.820 0.095 0.000 2.072 242 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 242 A C 1.907 179.586 177.584 0.158 0.000 1.156 242 A CA 0.441 52.559 52.037 0.133 0.000 0.701 242 A CB -0.123 18.843 19.000 -0.057 0.000 0.816 242 A HN 0.054 nan 8.150 nan 0.000 0.458 243 K N 0.294 120.741 120.400 0.079 0.000 2.074 243 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 243 K C -0.870 175.715 176.600 -0.026 0.000 1.048 243 K CA 1.902 58.211 56.287 0.038 0.000 0.926 243 K CB -1.144 31.376 32.500 0.033 0.000 0.713 243 K HN 0.328 nan 8.250 nan 0.000 0.444 244 P HA -0.117 nan 4.420 nan 0.000 0.219 244 P C -0.395 176.645 177.300 -0.433 0.000 1.146 244 P CA 1.128 64.029 63.100 -0.332 0.000 0.808 244 P CB -0.036 31.344 31.700 -0.534 0.000 0.779 245 Y N -0.437 119.854 120.300 -0.016 0.000 2.454 245 Y HA 0.226 4.775 4.550 -0.001 0.000 0.345 245 Y C 1.590 177.472 175.900 -0.029 0.000 0.970 245 Y CA -0.457 57.627 58.100 -0.026 0.000 1.204 245 Y CB 0.277 38.714 38.460 -0.039 0.000 1.122 245 Y HN -0.119 nan 8.280 nan 0.000 0.514 246 E N 2.053 122.298 120.200 0.075 0.000 2.338 246 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 246 E C 1.342 177.967 176.600 0.042 0.000 1.007 246 E CA 1.038 57.463 56.400 0.042 0.000 0.849 246 E CB 0.178 29.888 29.700 0.017 0.000 0.774 246 E HN 0.725 nan 8.360 nan 0.000 0.506 247 N N 0.273 119.004 118.700 0.052 0.000 2.398 247 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 247 N C 0.175 175.684 175.510 -0.002 0.000 1.122 247 N CA 0.203 53.264 53.050 0.018 0.000 0.866 247 N CB 0.287 38.776 38.487 0.002 0.000 0.970 247 N HN 0.122 nan 8.380 nan 0.000 0.462 248 I N 1.116 121.692 120.570 0.011 0.000 2.359 248 I HA 0.175 4.344 4.170 -0.001 0.000 0.294 248 I C -0.070 176.030 176.117 -0.029 0.000 0.987 248 I CA -0.403 60.880 61.300 -0.028 0.000 1.225 248 I CB 1.510 39.485 38.000 -0.042 0.000 1.366 248 I HN -0.088 nan 8.210 nan 0.000 0.466 249 S N 6.183 121.859 115.700 -0.041 0.000 2.648 249 S HA 0.777 5.246 4.470 -0.001 0.000 0.305 249 S C -0.648 173.896 174.600 -0.094 0.000 1.094 249 S CA -0.649 57.525 58.200 -0.043 0.000 0.983 249 S CB 2.098 65.296 63.200 -0.004 0.000 1.101 249 S HN 0.262 nan 8.310 nan 0.000 0.514 250 L N 1.014 122.181 121.223 -0.093 0.000 2.362 250 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 250 L C -0.737 176.109 176.870 -0.041 0.000 1.002 250 L CA -0.381 54.392 54.840 -0.112 0.000 0.818 250 L CB 1.799 43.710 42.059 -0.247 0.000 1.298 250 L HN 0.787 nan 8.230 nan 0.000 0.420 251 C N 2.748 121.989 119.300 -0.099 0.000 2.316 251 C HA 0.411 4.870 4.460 -0.001 0.000 0.324 251 C C -0.192 174.573 174.990 -0.376 0.000 1.226 251 C CA -0.593 58.323 59.018 -0.169 0.000 1.450 251 C CB 0.704 28.306 27.740 -0.231 0.000 2.123 251 C HN 0.883 nan 8.230 nan 0.000 0.454 252 Q N 4.518 124.123 119.800 -0.325 0.000 2.314 252 Q HA 0.515 4.854 4.340 -0.001 0.000 0.257 252 Q C 0.119 175.938 176.000 -0.302 0.000 0.975 252 Q CA -0.105 55.372 55.803 -0.544 0.000 0.933 252 Q CB 1.168 29.795 28.738 -0.185 0.000 1.195 252 Q HN 0.947 nan 8.270 nan 0.000 0.426 253 A N 5.012 127.611 122.820 -0.367 0.000 2.450 253 A HA 0.176 4.496 4.320 -0.001 0.000 0.255 253 A C -0.186 177.386 177.584 -0.020 0.000 1.096 253 A CA -0.464 51.463 52.037 -0.183 0.000 0.778 253 A CB 0.132 18.837 19.000 -0.492 0.000 1.031 253 A HN 0.814 nan 8.150 nan 0.000 0.494 254 K N 2.293 122.737 120.400 0.073 0.000 2.412 254 K HA 0.346 4.666 4.320 -0.001 0.000 0.281 254 K C -1.195 175.506 176.600 0.169 0.000 1.027 254 K CA 0.185 56.528 56.287 0.094 0.000 0.989 254 K CB 0.338 32.877 32.500 0.065 0.000 0.935 254 K HN 0.496 nan 8.250 nan 0.000 0.475 255 L N 3.709 125.001 121.223 0.114 0.000 2.433 255 L HA 0.159 4.498 4.340 -0.001 0.000 0.256 255 L C -0.386 176.503 176.870 0.032 0.000 1.063 255 L CA -0.513 54.385 54.840 0.097 0.000 0.922 255 L CB 1.264 43.407 42.059 0.139 0.000 1.238 255 L HN 0.754 nan 8.230 nan 0.000 0.466 256 D N 1.985 122.381 120.400 -0.008 0.000 2.339 256 D HA 0.248 4.887 4.640 -0.001 0.000 0.217 256 D C 0.513 176.801 176.300 -0.021 0.000 1.050 256 D CA 0.664 54.655 54.000 -0.015 0.000 0.856 256 D CB 0.718 41.501 40.800 -0.028 0.000 0.922 256 D HN 0.322 nan 8.370 nan 0.000 0.518 257 I N 0.967 121.523 120.570 -0.024 0.000 2.404 257 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 257 I C 0.397 176.537 176.117 0.038 0.000 0.992 257 I CA -1.177 60.119 61.300 -0.007 0.000 1.149 257 I CB 1.835 39.811 38.000 -0.040 0.000 1.315 257 I HN -0.201 nan 8.210 nan 0.000 0.446 258 A N 4.955 127.825 122.820 0.084 0.000 2.531 258 A HA 0.277 4.596 4.320 -0.001 0.000 0.236 258 A C 0.233 177.998 177.584 0.302 0.000 1.062 258 A CA 0.358 52.485 52.037 0.150 0.000 0.760 258 A CB -0.480 18.679 19.000 0.265 0.000 0.995 258 A HN 0.806 nan 8.150 nan 0.000 0.501 259 F N -0.841 119.118 119.950 0.015 0.000 2.884 259 F HA -0.196 4.330 4.527 -0.001 0.000 0.294 259 F C 1.254 177.048 175.800 -0.011 0.000 0.723 259 F CA 0.890 58.896 58.000 0.010 0.000 1.294 259 F CB -1.650 37.346 39.000 -0.007 0.000 1.551 259 F HN 0.930 nan 8.300 nan 0.000 0.363 260 G N 0.304 109.163 108.800 0.098 0.000 2.448 260 G HA2 0.593 4.553 3.960 -0.001 0.000 0.285 260 G HA3 0.593 4.553 3.960 -0.001 0.000 0.285 260 G C -0.091 174.852 174.900 0.071 0.000 1.176 260 G CA 0.307 45.438 45.100 0.052 0.000 0.852 260 G HN 0.377 nan 8.290 nan 0.000 0.530 261 T N -2.148 112.440 114.554 0.057 0.000 2.906 261 T HA 0.393 4.743 4.350 -0.001 0.000 0.295 261 T C -0.588 174.266 174.700 0.257 0.000 1.075 261 T CA -0.828 61.332 62.100 0.100 0.000 1.005 261 T CB 1.878 70.619 68.868 -0.212 0.000 1.136 261 T HN 0.594 nan 8.240 nan 0.000 0.498 262 H N 1.556 120.805 119.070 0.298 0.000 2.872 262 H HA 0.189 4.744 4.556 -0.001 0.000 0.273 262 H C 0.177 175.705 175.328 0.333 0.000 1.205 262 H CA 0.009 56.269 56.048 0.353 0.000 1.342 262 H CB 0.055 29.959 29.762 0.235 0.000 1.469 262 H HN 0.888 nan 8.280 nan 0.000 0.487 263 H N 3.417 122.400 119.070 -0.145 0.000 2.648 263 H HA 0.070 4.625 4.556 -0.001 0.000 0.265 263 H C -0.105 175.166 175.328 -0.095 0.000 0.961 263 H CA 0.022 55.989 56.048 -0.135 0.000 1.185 263 H CB 0.899 30.540 29.762 -0.202 0.000 1.449 263 H HN 0.457 nan 8.280 nan 0.000 0.523 264 T N 2.474 116.905 114.554 -0.206 0.000 2.905 264 T HA -0.025 4.324 4.350 -0.001 0.000 0.299 264 T C -0.066 174.588 174.700 -0.077 0.000 1.024 264 T CA 0.550 62.574 62.100 -0.125 0.000 1.151 264 T CB 0.312 69.185 68.868 0.008 0.000 0.987 264 T HN 0.212 nan 8.240 nan 0.000 0.535 265 K N 3.642 123.958 120.400 -0.141 0.000 2.449 265 K HA 0.591 4.911 4.320 -0.001 0.000 0.257 265 K C -0.414 176.138 176.600 -0.080 0.000 0.989 265 K CA -0.162 55.998 56.287 -0.213 0.000 0.916 265 K CB 1.397 33.506 32.500 -0.651 0.000 1.136 265 K HN 0.526 nan 8.250 nan 0.000 0.439 266 M N 3.375 123.095 119.600 0.199 0.000 2.421 266 M HA 0.494 4.974 4.480 -0.001 0.000 0.287 266 M C -1.871 174.647 176.300 0.363 0.000 1.183 266 M CA -0.567 54.876 55.300 0.238 0.000 0.916 266 M CB 1.734 34.272 32.600 -0.103 0.000 1.701 266 M HN 0.526 nan 8.290 nan 0.000 0.470 267 M N 5.364 125.137 119.600 0.289 0.000 2.311 267 M HA 0.510 4.990 4.480 -0.001 0.000 0.325 267 M C -1.493 174.847 176.300 0.065 0.000 1.061 267 M CA -0.651 54.762 55.300 0.189 0.000 0.957 267 M CB 1.847 34.519 32.600 0.120 0.000 1.646 267 M HN 0.565 nan 8.290 nan 0.000 0.434 268 L N 5.021 126.201 121.223 -0.072 0.000 2.287 268 L HA 0.584 4.923 4.340 -0.001 0.000 0.287 268 L C -1.030 175.706 176.870 -0.224 0.000 1.022 268 L CA -0.530 54.174 54.840 -0.228 0.000 0.814 268 L CB 1.055 42.750 42.059 -0.607 0.000 1.217 268 L HN 0.645 nan 8.230 nan 0.000 0.420 269 L N 5.213 126.357 121.223 -0.132 0.000 2.318 269 L HA 0.410 4.749 4.340 -0.001 0.000 0.277 269 L C -0.637 175.975 176.870 -0.430 0.000 1.008 269 L CA -0.561 54.134 54.840 -0.242 0.000 0.846 269 L CB 1.837 43.700 42.059 -0.326 0.000 1.220 269 L HN 0.406 nan 8.230 nan 0.000 0.423 270 L N 4.131 125.303 121.223 -0.085 0.000 2.276 270 L HA 0.518 4.857 4.340 -0.001 0.000 0.286 270 L C -0.973 175.803 176.870 -0.157 0.000 1.061 270 L CA 0.252 55.044 54.840 -0.080 0.000 0.807 270 L CB 0.395 42.502 42.059 0.080 0.000 1.177 270 L HN 0.216 nan 8.230 nan 0.000 0.429 271 Y N 2.143 122.489 120.300 0.077 0.000 2.630 271 Y HA 0.385 4.934 4.550 -0.001 0.000 0.337 271 Y C 1.293 177.220 175.900 0.045 0.000 1.051 271 Y CA -0.969 57.145 58.100 0.024 0.000 1.121 271 Y CB 1.014 39.493 38.460 0.032 0.000 1.299 271 Y HN 0.645 nan 8.280 nan 0.000 0.498 272 E N 0.185 120.507 120.200 0.203 0.000 2.160 272 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 272 E C 0.624 177.312 176.600 0.147 0.000 0.991 272 E CA 1.860 58.338 56.400 0.129 0.000 0.810 272 E CB 0.123 29.871 29.700 0.080 0.000 0.742 272 E HN 0.674 nan 8.360 nan 0.000 0.466 273 E N -0.759 119.549 120.200 0.180 0.000 2.447 273 E HA 0.166 4.516 4.350 -0.001 0.000 0.195 273 E C 0.513 177.246 176.600 0.222 0.000 1.028 273 E CA 0.393 56.880 56.400 0.145 0.000 0.876 273 E CB 1.252 30.990 29.700 0.064 0.000 0.885 273 E HN 0.256 nan 8.360 nan 0.000 0.500 274 G N -0.266 108.740 108.800 0.344 0.000 2.398 274 G HA2 0.255 4.214 3.960 -0.001 0.000 0.251 274 G HA3 0.255 4.214 3.960 -0.001 0.000 0.251 274 G C -2.113 172.978 174.900 0.319 0.000 1.277 274 G CA -0.763 44.587 45.100 0.417 0.000 0.927 274 G HN 0.036 nan 8.290 nan 0.000 0.477 275 L N 0.247 121.580 121.223 0.182 0.000 2.401 275 L HA 0.947 5.286 4.340 -0.001 0.000 0.266 275 L C -0.155 176.746 176.870 0.053 0.000 0.991 275 L CA -0.745 54.048 54.840 -0.078 0.000 0.818 275 L CB 2.079 43.903 42.059 -0.393 0.000 1.321 275 L HN 0.878 nan 8.230 nan 0.000 0.413 276 R N 3.192 123.637 120.500 -0.092 0.000 2.750 276 R HA 0.857 5.196 4.340 -0.001 0.000 0.281 276 R C -1.920 174.404 176.300 0.039 0.000 0.972 276 R CA -0.696 55.385 56.100 -0.032 0.000 0.912 276 R CB 2.116 32.462 30.300 0.078 0.000 1.187 276 R HN 0.538 nan 8.270 nan 0.000 0.464 277 V N 4.090 124.063 119.914 0.098 0.000 2.448 277 V HA 0.443 4.562 4.120 -0.001 0.000 0.295 277 V C -0.663 175.517 176.094 0.143 0.000 1.025 277 V CA -0.755 61.677 62.300 0.220 0.000 0.859 277 V CB 1.851 33.979 31.823 0.509 0.000 0.988 277 V HN 0.496 nan 8.190 nan 0.000 0.431 278 V N 6.419 126.450 119.914 0.195 0.000 2.409 278 V HA 0.534 4.654 4.120 -0.001 0.000 0.291 278 V C -0.319 176.031 176.094 0.425 0.000 1.020 278 V CA -0.352 62.089 62.300 0.236 0.000 0.848 278 V CB 1.728 33.641 31.823 0.149 0.000 0.990 278 V HN 0.689 nan 8.190 nan 0.000 0.430 279 I N 5.861 126.784 120.570 0.587 0.000 2.406 279 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 279 I C -0.079 176.374 176.117 0.559 0.000 0.999 279 I CA -0.279 61.333 61.300 0.519 0.000 1.124 279 I CB 1.493 39.780 38.000 0.478 0.000 1.289 279 I HN 0.972 nan 8.210 nan 0.000 0.441 280 H N 1.309 120.545 119.070 0.277 0.000 3.015 280 H HA 0.507 5.063 4.556 -0.001 0.000 0.282 280 H C -0.086 175.343 175.328 0.168 0.000 1.508 280 H CA -0.412 55.786 56.048 0.251 0.000 1.209 280 H CB 1.337 31.231 29.762 0.219 0.000 1.869 280 H HN 0.350 nan 8.280 nan 0.000 0.591 281 T N -2.139 112.453 114.554 0.063 0.000 3.040 281 T HA 0.339 4.688 4.350 -0.001 0.000 0.266 281 T C -0.149 174.559 174.700 0.013 0.000 1.005 281 T CA -0.173 61.931 62.100 0.007 0.000 0.906 281 T CB -0.207 68.733 68.868 0.119 0.000 1.082 281 T HN 0.398 nan 8.240 nan 0.000 0.531 282 S N 2.721 118.377 115.700 -0.074 0.000 2.489 282 S HA 0.442 4.911 4.470 -0.001 0.000 0.291 282 S C 0.101 174.686 174.600 -0.025 0.000 1.151 282 S CA -0.864 57.224 58.200 -0.188 0.000 1.082 282 S CB 0.788 63.502 63.200 -0.810 0.000 1.019 282 S HN 0.378 nan 8.310 nan 0.000 0.492 283 N N 1.595 120.235 118.700 -0.100 0.000 2.415 283 N HA 0.089 4.828 4.740 -0.001 0.000 0.248 283 N C -0.336 175.267 175.510 0.155 0.000 1.271 283 N CA 0.102 53.133 53.050 -0.031 0.000 0.913 283 N CB 0.410 38.838 38.487 -0.099 0.000 1.129 283 N HN 0.501 nan 8.380 nan 0.000 0.444 284 L N 2.757 124.020 121.223 0.066 0.000 2.648 284 L HA 0.348 4.687 4.340 -0.001 0.000 0.238 284 L C 0.267 177.169 176.870 0.054 0.000 1.316 284 L CA -0.140 54.870 54.840 0.283 0.000 1.241 284 L CB -0.867 41.330 42.059 0.230 0.000 1.499 284 L HN 0.330 nan 8.230 nan 0.000 0.411 285 I N -5.075 115.304 120.570 -0.319 0.000 2.865 285 I HA 0.305 4.474 4.170 -0.001 0.000 0.302 285 I C 1.183 176.618 176.117 -1.136 0.000 1.140 285 I CA -0.881 60.028 61.300 -0.651 0.000 1.021 285 I CB 1.758 39.603 38.000 -0.259 0.000 1.233 285 I HN 0.139 nan 8.210 nan 0.000 0.427 286 H N 3.885 122.106 119.070 -1.414 0.000 2.353 286 H HA -0.174 4.382 4.556 -0.001 0.000 0.298 286 H C 1.810 176.971 175.328 -0.278 0.000 1.103 286 H CA 2.832 58.312 56.048 -0.947 0.000 1.293 286 H CB 0.417 29.862 29.762 -0.528 0.000 1.372 286 H HN 0.873 nan 8.280 nan 0.000 0.501 287 A N 0.641 123.376 122.820 -0.141 0.000 1.940 287 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 287 A C 2.061 179.589 177.584 -0.093 0.000 1.176 287 A CA 1.885 53.898 52.037 -0.039 0.000 0.631 287 A CB -0.457 18.535 19.000 -0.013 0.000 0.814 287 A HN 0.458 nan 8.150 nan 0.000 0.446 288 D N -2.239 118.062 120.400 -0.164 0.000 2.312 288 D HA -0.074 4.566 4.640 -0.001 0.000 0.211 288 D C 0.790 176.920 176.300 -0.283 0.000 0.964 288 D CA 0.807 54.637 54.000 -0.284 0.000 0.877 288 D CB -0.121 40.446 40.800 -0.389 0.000 0.924 288 D HN 0.750 nan 8.370 nan 0.000 0.515 289 W N -1.379 119.844 121.300 -0.129 0.000 3.005 289 W HA 0.214 4.874 4.660 -0.001 0.000 0.374 289 W C 1.662 178.217 176.519 0.061 0.000 1.076 289 W CA -0.428 56.928 57.345 0.019 0.000 1.794 289 W CB -0.040 29.498 29.460 0.129 0.000 1.113 289 W HN 0.033 nan 8.180 nan 0.000 0.584 290 H N 0.376 119.446 119.070 0.000 0.000 2.297 290 H HA 0.155 4.710 4.556 -0.001 0.000 0.317 290 H C 1.139 176.467 175.328 0.000 0.000 1.062 290 H CA 1.740 57.754 56.048 -0.057 0.000 1.431 290 H CB 0.279 29.945 29.762 -0.159 0.000 1.452 290 H HN 0.010 nan 8.280 nan 0.000 0.565 291 Q N 0.139 119.843 119.800 -0.159 0.000 2.089 291 Q HA 0.237 4.576 4.340 -0.001 0.000 0.248 291 Q C -0.710 175.208 176.000 -0.136 0.000 0.828 291 Q CA -0.181 55.492 55.803 -0.217 0.000 1.102 291 Q CB 1.450 30.018 28.738 -0.284 0.000 1.221 291 Q HN 0.231 nan 8.270 nan 0.000 0.455 292 K N 0.592 120.921 120.400 -0.118 0.000 2.123 292 K HA 0.423 4.742 4.320 -0.001 0.000 0.248 292 K C -0.286 176.243 176.600 -0.118 0.000 0.969 292 K CA -0.505 55.694 56.287 -0.148 0.000 0.882 292 K CB 1.536 33.935 32.500 -0.168 0.000 1.080 292 K HN -0.151 nan 8.250 nan 0.000 0.441 293 T N 3.171 117.636 114.554 -0.149 0.000 2.723 293 T HA 0.150 4.499 4.350 -0.001 0.000 0.297 293 T C -0.368 174.292 174.700 -0.067 0.000 0.925 293 T CA -0.403 61.654 62.100 -0.072 0.000 1.030 293 T CB 0.374 69.241 68.868 -0.001 0.000 0.905 293 T HN 0.273 nan 8.240 nan 0.000 0.502 294 Q N 1.493 121.273 119.800 -0.034 0.000 2.423 294 Q HA 0.635 4.975 4.340 -0.001 0.000 0.278 294 Q C -0.177 175.858 176.000 0.058 0.000 1.097 294 Q CA -0.908 54.884 55.803 -0.018 0.000 0.809 294 Q CB 2.871 31.497 28.738 -0.188 0.000 1.391 294 Q HN 0.762 nan 8.270 nan 0.000 0.428 295 G N 0.749 109.656 108.800 0.178 0.000 2.453 295 G HA2 0.788 4.747 3.960 -0.001 0.000 0.323 295 G HA3 0.788 4.747 3.960 -0.001 0.000 0.323 295 G C -0.849 174.269 174.900 0.363 0.000 1.198 295 G CA -0.434 44.847 45.100 0.302 0.000 0.959 295 G HN 0.424 nan 8.290 nan 0.000 0.482 296 I N 0.160 120.960 120.570 0.384 0.000 2.569 296 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 296 I C -1.475 175.052 176.117 0.682 0.000 1.088 296 I CA -0.590 60.998 61.300 0.481 0.000 1.047 296 I CB 2.803 41.004 38.000 0.335 0.000 1.237 296 I HN 0.611 nan 8.210 nan 0.000 0.421 297 W N 8.071 129.689 121.300 0.531 0.000 2.475 297 W HA 0.675 5.335 4.660 -0.001 0.000 0.317 297 W C -1.786 174.972 176.519 0.399 0.000 1.046 297 W CA -0.651 57.015 57.345 0.535 0.000 1.215 297 W CB 0.985 30.748 29.460 0.505 0.000 1.335 297 W HN 0.251 nan 8.180 nan 0.000 0.471 298 L N 7.187 128.161 121.223 -0.415 0.000 2.287 298 L HA 0.329 4.668 4.340 -0.001 0.000 0.287 298 L C 0.916 177.064 176.870 -1.202 0.000 1.022 298 L CA -0.828 53.672 54.840 -0.567 0.000 0.814 298 L CB 1.203 43.176 42.059 -0.142 0.000 1.217 298 L HN 0.618 nan 8.230 nan 0.000 0.420 299 S N 4.011 118.951 115.700 -1.267 0.000 2.608 299 S HA 0.464 4.933 4.470 -0.001 0.000 0.261 299 S C -2.348 171.860 174.600 -0.653 0.000 1.314 299 S CA -1.063 56.485 58.200 -1.087 0.000 0.992 299 S CB 0.608 63.402 63.200 -0.676 0.000 0.935 299 S HN 0.330 nan 8.310 nan 0.000 0.564 300 P HA 0.186 nan 4.420 nan 0.000 0.271 300 P C -0.504 176.445 177.300 -0.585 0.000 1.244 300 P CA -0.664 62.160 63.100 -0.460 0.000 0.793 300 P CB 0.136 31.650 31.700 -0.310 0.000 0.984 301 L N 2.148 123.191 121.223 -0.300 0.000 2.456 301 L HA 0.160 4.499 4.340 -0.001 0.000 0.277 301 L C -0.912 175.921 176.870 -0.063 0.000 1.124 301 L CA 0.019 54.774 54.840 -0.142 0.000 0.880 301 L CB -1.290 40.744 42.059 -0.041 0.000 1.192 301 L HN 0.126 nan 8.230 nan 0.000 0.463 302 Y N 7.343 127.716 120.300 0.120 0.000 2.365 302 Y HA 0.421 4.970 4.550 -0.001 0.000 0.340 302 Y C -1.900 174.146 175.900 0.243 0.000 1.016 302 Y CA -2.830 55.361 58.100 0.152 0.000 1.196 302 Y CB -0.026 38.527 38.460 0.155 0.000 1.167 302 Y HN 0.559 nan 8.280 nan 0.000 0.509 303 P HA 0.194 nan 4.420 nan 0.000 0.276 303 P C -0.291 177.123 177.300 0.190 0.000 1.252 303 P CA -0.591 62.654 63.100 0.243 0.000 0.802 303 P CB 1.092 32.875 31.700 0.138 0.000 1.035 304 R N 0.892 121.393 120.500 0.001 0.000 2.643 304 R HA 0.271 4.610 4.340 -0.001 0.000 0.270 304 R C 0.413 176.654 176.300 -0.099 0.000 1.061 304 R CA -0.469 55.473 56.100 -0.264 0.000 1.107 304 R CB -0.047 30.102 30.300 -0.251 0.000 0.999 304 R HN 0.486 nan 8.270 nan 0.000 0.460 305 I N 2.533 123.041 120.570 -0.103 0.000 2.556 305 I HA 0.029 4.199 4.170 -0.001 0.000 0.284 305 I C 0.800 176.885 176.117 -0.052 0.000 1.114 305 I CA -0.058 61.217 61.300 -0.041 0.000 1.418 305 I CB 1.166 39.156 38.000 -0.018 0.000 1.394 305 I HN 0.658 nan 8.210 nan 0.000 0.552 306 A N 4.365 127.163 122.820 -0.036 0.000 2.483 306 A HA 0.269 4.588 4.320 -0.001 0.000 0.238 306 A C 0.582 178.131 177.584 -0.058 0.000 1.070 306 A CA 0.132 52.145 52.037 -0.040 0.000 0.770 306 A CB -0.278 18.705 19.000 -0.029 0.000 1.008 306 A HN 0.883 nan 8.150 nan 0.000 0.497 307 D N 0.992 121.360 120.400 -0.052 0.000 2.658 307 D HA 0.453 5.093 4.640 -0.001 0.000 0.230 307 D C 1.545 177.794 176.300 -0.086 0.000 1.118 307 D CA 0.934 54.899 54.000 -0.058 0.000 0.848 307 D CB -0.442 40.333 40.800 -0.041 0.000 1.160 307 D HN 2.288 nan 8.370 nan 0.000 0.497 308 G N 1.412 110.147 108.800 -0.108 0.000 2.337 308 G HA2 0.177 4.136 3.960 -0.001 0.000 0.290 308 G HA3 0.177 4.136 3.960 -0.001 0.000 0.290 308 G C 0.770 175.469 174.900 -0.335 0.000 1.003 308 G CA 1.639 46.633 45.100 -0.177 0.000 0.825 308 G HN 1.845 nan 8.290 nan 0.000 0.509 309 T N -0.907 113.485 114.554 -0.271 0.000 2.899 309 T HA 0.620 4.969 4.350 -0.001 0.000 0.284 309 T C 0.121 174.590 174.700 -0.385 0.000 1.004 309 T CA -0.016 61.899 62.100 -0.308 0.000 1.043 309 T CB 0.371 69.173 68.868 -0.110 0.000 1.013 309 T HN 0.462 nan 8.240 nan 0.000 0.518 310 H N 1.814 120.892 119.070 0.014 0.000 2.486 310 H HA 0.423 4.978 4.556 -0.001 0.000 0.239 310 H C -0.275 175.066 175.328 0.023 0.000 1.480 310 H CA -0.552 55.506 56.048 0.016 0.000 1.324 310 H CB 0.172 29.942 29.762 0.014 0.000 1.486 310 H HN 0.398 nan 8.280 nan 0.000 0.544 311 K N 0.611 121.064 120.400 0.089 0.000 2.316 311 K HA 0.209 4.528 4.320 -0.001 0.000 0.251 311 K C 0.582 177.229 176.600 0.078 0.000 0.934 311 K CA -0.474 55.859 56.287 0.077 0.000 0.802 311 K CB 2.328 34.860 32.500 0.054 0.000 1.171 311 K HN 0.486 nan 8.250 nan 0.000 0.426 312 S N 0.522 116.271 115.700 0.081 0.000 2.414 312 S HA -0.015 4.455 4.470 -0.001 0.000 0.227 312 S C 1.394 176.048 174.600 0.089 0.000 1.022 312 S CA 0.833 59.088 58.200 0.090 0.000 0.958 312 S CB -0.281 62.973 63.200 0.090 0.000 0.797 312 S HN 1.018 nan 8.310 nan 0.000 0.493 313 G N 0.696 109.539 108.800 0.072 0.000 2.155 313 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 313 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 313 G C -0.133 174.798 174.900 0.051 0.000 0.983 313 G CA 0.495 45.632 45.100 0.062 0.000 0.676 313 G HN 0.757 nan 8.290 nan 0.000 0.528 314 E N 0.778 121.015 120.200 0.063 0.000 2.313 314 E HA 0.646 4.995 4.350 -0.001 0.000 0.272 314 E C 0.680 177.296 176.600 0.027 0.000 1.038 314 E CA 0.178 56.618 56.400 0.066 0.000 0.863 314 E CB 0.980 30.746 29.700 0.110 0.000 1.060 314 E HN 0.517 nan 8.360 nan 0.000 0.402 315 S N 3.562 119.261 115.700 -0.002 0.000 2.687 315 S HA 0.456 4.925 4.470 -0.001 0.000 0.283 315 S C -1.726 172.755 174.600 -0.199 0.000 1.170 315 S CA -1.189 56.970 58.200 -0.069 0.000 1.008 315 S CB 1.108 64.271 63.200 -0.061 0.000 1.026 315 S HN 0.492 nan 8.310 nan 0.000 0.541 316 P HA -0.032 nan 4.420 nan 0.000 0.225 316 P C 1.153 178.124 177.300 -0.550 0.000 1.148 316 P CA 1.233 64.133 63.100 -0.334 0.000 0.779 316 P CB -0.607 30.981 31.700 -0.187 0.000 0.780 317 T N -5.696 108.537 114.554 -0.536 0.000 3.107 317 T HA 0.040 4.390 4.350 -0.001 0.000 0.249 317 T C 0.502 175.002 174.700 -0.334 0.000 1.096 317 T CA -0.016 61.630 62.100 -0.756 0.000 1.012 317 T CB -1.178 67.013 68.868 -1.129 0.000 0.977 317 T HN 0.195 nan 8.240 nan 0.000 0.527 318 H N -1.689 117.350 119.070 -0.052 0.000 2.992 318 H HA -0.189 4.366 4.556 -0.001 0.000 0.266 318 H C 0.646 175.999 175.328 0.041 0.000 1.200 318 H CA 0.556 56.615 56.048 0.017 0.000 1.135 318 H CB -2.435 27.348 29.762 0.034 0.000 1.282 318 H HN 0.433 nan 8.280 nan 0.000 0.351 319 F N 1.669 121.584 119.950 -0.058 0.000 2.120 319 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 319 F C 2.462 178.257 175.800 -0.008 0.000 1.095 319 F CA 2.381 60.353 58.000 -0.047 0.000 1.249 319 F CB -0.065 38.891 39.000 -0.073 0.000 0.995 319 F HN 0.235 nan 8.300 nan 0.000 0.480 320 K N 0.141 120.645 120.400 0.173 0.000 2.025 320 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 320 K C 2.252 178.846 176.600 -0.010 0.000 1.049 320 K CA 1.268 57.595 56.287 0.065 0.000 0.933 320 K CB -0.472 32.065 32.500 0.061 0.000 0.714 320 K HN 0.283 nan 8.250 nan 0.000 0.438 321 A N 1.337 124.179 122.820 0.036 0.000 1.902 321 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 321 A C 1.730 179.308 177.584 -0.010 0.000 1.181 321 A CA 1.968 54.020 52.037 0.026 0.000 0.623 321 A CB -0.866 18.162 19.000 0.047 0.000 0.818 321 A HN 0.563 nan 8.150 nan 0.000 0.443 322 N N -0.621 118.054 118.700 -0.042 0.000 2.188 322 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 322 N C 1.631 177.095 175.510 -0.077 0.000 1.018 322 N CA 1.156 54.157 53.050 -0.082 0.000 0.858 322 N CB -0.191 38.226 38.487 -0.116 0.000 0.989 322 N HN 0.387 nan 8.380 nan 0.000 0.426 323 L N 1.329 122.422 121.223 -0.218 0.000 2.093 323 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 323 L C 1.759 178.654 176.870 0.042 0.000 1.085 323 L CA 1.324 56.063 54.840 -0.168 0.000 0.755 323 L CB -0.308 41.549 42.059 -0.337 0.000 0.904 323 L HN 0.183 nan 8.230 nan 0.000 0.435 324 I N -1.320 119.253 120.570 0.005 0.000 2.315 324 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 324 I C 2.341 178.535 176.117 0.128 0.000 1.117 324 I CA 1.126 62.447 61.300 0.035 0.000 1.404 324 I CB -0.298 37.657 38.000 -0.076 0.000 1.071 324 I HN 0.194 nan 8.210 nan 0.000 0.419 325 S N 0.002 115.790 115.700 0.145 0.000 2.368 325 S HA -0.244 4.226 4.470 -0.001 0.000 0.225 325 S C 1.948 176.792 174.600 0.407 0.000 1.030 325 S CA 1.333 59.670 58.200 0.228 0.000 0.999 325 S CB -0.465 62.822 63.200 0.144 0.000 0.844 325 S HN 0.446 nan 8.310 nan 0.000 0.459 326 Y N 2.331 122.841 120.300 0.350 0.000 2.081 326 Y HA -0.171 4.378 4.550 -0.001 0.000 0.280 326 Y C 1.875 178.002 175.900 0.378 0.000 1.163 326 Y CA 1.499 59.840 58.100 0.401 0.000 1.135 326 Y CB -0.494 38.127 38.460 0.268 0.000 0.970 326 Y HN 0.155 nan 8.280 nan 0.000 0.498 327 L N -1.170 120.199 121.223 0.243 0.000 2.093 327 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 327 L C 2.307 179.311 176.870 0.225 0.000 1.085 327 L CA 1.631 56.583 54.840 0.186 0.000 0.755 327 L CB -0.915 41.245 42.059 0.168 0.000 0.904 327 L HN 0.172 nan 8.230 nan 0.000 0.435 328 T N 0.124 114.799 114.554 0.202 0.000 2.833 328 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 328 T C 1.974 176.786 174.700 0.187 0.000 1.054 328 T CA 1.239 63.451 62.100 0.187 0.000 1.135 328 T CB -0.180 68.794 68.868 0.176 0.000 0.869 328 T HN 0.453 nan 8.240 nan 0.000 0.466 329 A N 0.168 123.089 122.820 0.168 0.000 2.070 329 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 329 A C 1.821 179.451 177.584 0.075 0.000 1.159 329 A CA 1.075 53.152 52.037 0.067 0.000 0.656 329 A CB -0.831 18.087 19.000 -0.137 0.000 0.800 329 A HN 0.571 nan 8.150 nan 0.000 0.453 330 Y N -0.738 119.578 120.300 0.027 0.000 2.352 330 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 330 Y C 1.256 177.185 175.900 0.048 0.000 1.136 330 Y CA 0.749 58.886 58.100 0.060 0.000 1.227 330 Y CB -0.413 38.050 38.460 0.005 0.000 0.991 330 Y HN 0.525 nan 8.280 nan 0.000 0.545 331 N N 0.014 118.837 118.700 0.206 0.000 2.725 331 N HA -0.191 4.548 4.740 -0.001 0.000 0.251 331 N C -0.862 174.720 175.510 0.119 0.000 1.031 331 N CA 0.176 53.307 53.050 0.135 0.000 0.720 331 N CB -0.856 37.689 38.487 0.098 0.000 0.930 331 N HN 0.280 nan 8.380 nan 0.000 0.543 332 A N 0.522 123.418 122.820 0.127 0.000 2.343 332 A HA 0.591 4.910 4.320 -0.001 0.000 0.316 332 A C -1.323 176.301 177.584 0.066 0.000 1.104 332 A CA -1.216 50.870 52.037 0.082 0.000 0.768 332 A CB 1.346 20.384 19.000 0.064 0.000 1.213 332 A HN 0.117 nan 8.150 nan 0.000 0.456 333 P HA -0.178 nan 4.420 nan 0.000 0.216 333 P C 1.501 178.833 177.300 0.054 0.000 1.150 333 P CA 2.097 65.226 63.100 0.050 0.000 0.837 333 P CB 0.010 31.732 31.700 0.037 0.000 0.786 334 S N -0.498 115.231 115.700 0.048 0.000 2.447 334 S HA -0.046 4.424 4.470 -0.001 0.000 0.233 334 S C 2.017 176.709 174.600 0.153 0.000 1.006 334 S CA 0.707 58.951 58.200 0.074 0.000 0.957 334 S CB -1.428 61.800 63.200 0.047 0.000 0.773 334 S HN 0.101 nan 8.310 nan 0.000 0.507 335 L N 0.121 121.411 121.223 0.112 0.000 2.375 335 L HA 0.209 4.548 4.340 -0.001 0.000 0.215 335 L C 2.596 179.584 176.870 0.195 0.000 1.108 335 L CA 0.643 55.586 54.840 0.171 0.000 0.830 335 L CB -0.262 41.807 42.059 0.017 0.000 0.959 335 L HN 0.244 nan 8.230 nan 0.000 0.457 336 K N 1.291 121.771 120.400 0.132 0.000 2.148 336 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 336 K C 2.115 178.777 176.600 0.104 0.000 1.050 336 K CA 1.793 58.153 56.287 0.122 0.000 0.942 336 K CB -0.203 32.353 32.500 0.093 0.000 0.724 336 K HN 0.285 nan 8.250 nan 0.000 0.446 337 E N -0.453 119.781 120.200 0.056 0.000 2.110 337 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 337 E C 1.931 178.463 176.600 -0.112 0.000 0.988 337 E CA 1.704 58.069 56.400 -0.057 0.000 0.804 337 E CB -1.160 28.453 29.700 -0.147 0.000 0.745 337 E HN 0.622 nan 8.360 nan 0.000 0.458 338 W N -0.309 121.025 121.300 0.058 0.000 2.418 338 W HA 0.161 4.821 4.660 -0.001 0.000 0.292 338 W C 2.275 178.836 176.519 0.069 0.000 1.213 338 W CA 0.728 58.115 57.345 0.069 0.000 1.283 338 W CB -0.080 29.435 29.460 0.092 0.000 1.119 338 W HN 0.201 nan 8.180 nan 0.000 0.542 339 I N 0.275 121.002 120.570 0.261 0.000 2.179 339 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 339 I C 1.886 178.094 176.117 0.153 0.000 1.088 339 I CA 1.479 62.871 61.300 0.153 0.000 1.357 339 I CB -0.468 37.621 38.000 0.149 0.000 1.051 339 I HN -0.115 nan 8.210 nan 0.000 0.409 340 D N 0.255 120.765 120.400 0.184 0.000 2.144 340 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 340 D C 2.365 178.766 176.300 0.168 0.000 0.984 340 D CA 1.025 55.147 54.000 0.203 0.000 0.834 340 D CB -0.352 40.514 40.800 0.109 0.000 0.955 340 D HN 0.139 nan 8.370 nan 0.000 0.465 341 V N 1.131 121.107 119.914 0.102 0.000 2.287 341 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 341 V C 2.504 178.766 176.094 0.280 0.000 1.053 341 V CA 1.245 63.630 62.300 0.142 0.000 1.027 341 V CB -0.363 31.455 31.823 -0.009 0.000 0.646 341 V HN 0.177 nan 8.190 nan 0.000 0.447 342 I N -1.089 119.602 120.570 0.201 0.000 2.226 342 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 342 I C 2.529 178.732 176.117 0.142 0.000 1.100 342 I CA 1.372 62.759 61.300 0.145 0.000 1.374 342 I CB -0.616 37.422 38.000 0.063 0.000 1.057 342 I HN 0.372 nan 8.210 nan 0.000 0.413 343 H N 1.266 120.424 119.070 0.147 0.000 2.390 343 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 343 H C 2.314 177.702 175.328 0.099 0.000 1.106 343 H CA 2.031 58.143 56.048 0.107 0.000 1.297 343 H CB -0.206 29.605 29.762 0.082 0.000 1.375 343 H HN 0.362 nan 8.280 nan 0.000 0.509 344 K N 0.995 121.541 120.400 0.243 0.000 2.525 344 K HA -0.005 4.314 4.320 -0.001 0.000 0.192 344 K C 0.179 176.761 176.600 -0.030 0.000 1.029 344 K CA 0.545 56.885 56.287 0.089 0.000 1.029 344 K CB -0.431 32.084 32.500 0.026 0.000 0.814 344 K HN 0.419 nan 8.250 nan 0.000 0.503 345 H N -0.934 118.185 119.070 0.082 0.000 2.616 345 H HA 0.451 5.006 4.556 -0.001 0.000 0.353 345 H C -1.196 174.154 175.328 0.037 0.000 1.170 345 H CA -1.079 55.014 56.048 0.075 0.000 1.212 345 H CB 1.739 31.565 29.762 0.106 0.000 1.653 345 H HN 0.233 nan 8.280 nan 0.000 0.537 346 D N 1.823 122.327 120.400 0.173 0.000 2.396 346 D HA 0.108 4.747 4.640 -0.001 0.000 0.225 346 D C -0.393 175.934 176.300 0.044 0.000 1.121 346 D CA -0.258 53.802 54.000 0.099 0.000 0.853 346 D CB 0.562 41.427 40.800 0.109 0.000 1.043 346 D HN 0.306 nan 8.370 nan 0.000 0.500 347 L N 2.972 124.124 121.223 -0.119 0.000 2.741 347 L HA 0.088 4.427 4.340 -0.001 0.000 0.237 347 L C 2.189 179.038 176.870 -0.036 0.000 1.178 347 L CA 0.097 54.706 54.840 -0.386 0.000 0.973 347 L CB -0.220 41.506 42.059 -0.554 0.000 1.255 347 L HN 0.405 nan 8.230 nan 0.000 0.498 348 S N -1.292 114.433 115.700 0.042 0.000 2.442 348 S HA -0.138 4.331 4.470 -0.001 0.000 0.236 348 S C 1.523 176.160 174.600 0.060 0.000 1.007 348 S CA 0.903 59.130 58.200 0.045 0.000 0.965 348 S CB -0.170 63.057 63.200 0.046 0.000 0.773 348 S HN 0.424 nan 8.310 nan 0.000 0.504 349 E N 1.613 121.887 120.200 0.124 0.000 2.511 349 E HA 0.072 4.421 4.350 -0.001 0.000 0.196 349 E C 0.049 176.706 176.600 0.096 0.000 1.066 349 E CA 0.228 56.691 56.400 0.104 0.000 0.871 349 E CB -0.427 29.340 29.700 0.112 0.000 0.863 349 E HN 0.519 nan 8.360 nan 0.000 0.520 350 T N 3.217 117.832 114.554 0.101 0.000 2.902 350 T HA 0.019 4.369 4.350 -0.001 0.000 0.301 350 T C 0.979 175.645 174.700 -0.057 0.000 1.012 350 T CA -0.013 62.100 62.100 0.021 0.000 1.151 350 T CB 0.229 68.999 68.868 -0.163 0.000 0.946 350 T HN 0.217 nan 8.240 nan 0.000 0.542 351 N N 1.004 119.693 118.700 -0.018 0.000 2.235 351 N HA 0.143 4.882 4.740 -0.001 0.000 0.231 351 N C -0.145 175.312 175.510 -0.087 0.000 1.177 351 N CA -0.446 52.582 53.050 -0.036 0.000 0.874 351 N CB 0.002 38.530 38.487 0.069 0.000 1.097 351 N HN 0.455 nan 8.380 nan 0.000 0.518 352 V N -2.922 116.845 119.914 -0.246 0.000 2.919 352 V HA 0.655 4.775 4.120 -0.001 0.000 0.316 352 V C -0.904 174.987 176.094 -0.337 0.000 1.077 352 V CA -1.210 60.875 62.300 -0.359 0.000 0.977 352 V CB 1.034 32.395 31.823 -0.770 0.000 1.039 352 V HN -0.021 nan 8.190 nan 0.000 0.441 353 Y N 1.955 122.170 120.300 -0.141 0.000 2.323 353 Y HA 0.655 5.204 4.550 -0.001 0.000 0.331 353 Y C 0.029 175.895 175.900 -0.057 0.000 1.092 353 Y CA -0.519 57.554 58.100 -0.044 0.000 1.150 353 Y CB 1.790 40.211 38.460 -0.064 0.000 1.200 353 Y HN 0.682 nan 8.280 nan 0.000 0.472 354 L N 4.953 126.238 121.223 0.104 0.000 2.305 354 L HA 0.412 4.752 4.340 -0.001 0.000 0.281 354 L C -0.789 176.064 176.870 -0.029 0.000 1.085 354 L CA 0.059 54.867 54.840 -0.052 0.000 0.813 354 L CB 0.121 42.005 42.059 -0.292 0.000 1.157 354 L HN 0.483 nan 8.230 nan 0.000 0.436 355 I N 5.422 125.971 120.570 -0.035 0.000 2.390 355 I HA 0.389 4.558 4.170 -0.001 0.000 0.283 355 I C 0.417 176.529 176.117 -0.008 0.000 1.016 355 I CA -0.384 60.917 61.300 0.001 0.000 1.151 355 I CB 1.251 39.271 38.000 0.033 0.000 1.293 355 I HN 0.716 nan 8.210 nan 0.000 0.458 356 G N 3.626 112.484 108.800 0.097 0.000 2.417 356 G HA2 0.612 4.572 3.960 -0.001 0.000 0.334 356 G HA3 0.612 4.572 3.960 -0.001 0.000 0.334 356 G C -0.872 174.225 174.900 0.329 0.000 1.150 356 G CA -0.305 44.904 45.100 0.182 0.000 0.923 356 G HN 0.481 nan 8.290 nan 0.000 0.485 357 S N -0.632 115.161 115.700 0.154 0.000 2.503 357 S HA 0.778 5.247 4.470 -0.001 0.000 0.301 357 S C -0.301 174.195 174.600 -0.174 0.000 1.087 357 S CA -0.497 57.721 58.200 0.030 0.000 1.042 357 S CB 1.959 65.121 63.200 -0.063 0.000 1.043 357 S HN 0.728 nan 8.310 nan 0.000 0.489 358 T N 2.915 117.130 114.554 -0.565 0.000 2.909 358 T HA 0.600 4.949 4.350 -0.001 0.000 0.299 358 T C -3.048 171.309 174.700 -0.573 0.000 1.073 358 T CA -2.165 59.439 62.100 -0.827 0.000 0.999 358 T CB 1.343 69.484 68.868 -1.212 0.000 1.098 358 T HN 0.181 nan 8.240 nan 0.000 0.477 359 P HA 0.545 nan 4.420 nan 0.000 0.271 359 P C -0.014 177.117 177.300 -0.282 0.000 1.216 359 P CA 0.457 63.320 63.100 -0.396 0.000 0.771 359 P CB 0.793 32.228 31.700 -0.441 0.000 0.864 360 G N 2.295 110.903 108.800 -0.319 0.000 2.345 360 G HA2 0.258 4.217 3.960 -0.001 0.000 0.285 360 G HA3 0.258 4.217 3.960 -0.001 0.000 0.285 360 G C -1.729 172.670 174.900 -0.835 0.000 1.297 360 G CA -0.864 43.856 45.100 -0.633 0.000 0.875 360 G HN 0.401 nan 8.290 nan 0.000 0.506 361 R N -0.357 119.549 120.500 -0.991 0.000 2.451 361 R HA 0.547 4.886 4.340 -0.001 0.000 0.307 361 R C -1.589 174.283 176.300 -0.713 0.000 0.965 361 R CA -0.433 55.281 56.100 -0.643 0.000 0.865 361 R CB 1.424 31.534 30.300 -0.317 0.000 1.174 361 R HN 0.252 nan 8.270 nan 0.000 0.455 362 F N 1.855 121.796 119.950 -0.015 0.000 2.449 362 F HA 0.414 4.940 4.527 -0.001 0.000 0.342 362 F C 0.483 176.254 175.800 -0.050 0.000 1.127 362 F CA -0.579 57.426 58.000 0.007 0.000 0.975 362 F CB 1.731 40.783 39.000 0.087 0.000 1.146 362 F HN 0.218 nan 8.300 nan 0.000 0.444 363 Q N 0.881 120.754 119.800 0.121 0.000 2.496 363 Q HA 0.684 5.024 4.340 -0.001 0.000 0.286 363 Q C 0.549 176.572 176.000 0.039 0.000 1.103 363 Q CA -0.569 55.254 55.803 0.034 0.000 0.813 363 Q CB 2.695 31.437 28.738 0.006 0.000 1.444 363 Q HN 0.848 nan 8.270 nan 0.000 0.443 364 G N 0.988 109.794 108.800 0.009 0.000 2.583 364 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.292 364 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.292 364 G C 0.812 175.717 174.900 0.008 0.000 1.203 364 G CA 0.639 45.745 45.100 0.010 0.000 0.987 364 G HN 0.922 nan 8.290 nan 0.000 0.554 365 S N -0.311 115.394 115.700 0.008 0.000 2.481 365 S HA 0.023 4.492 4.470 -0.001 0.000 0.231 365 S C 2.024 176.611 174.600 -0.023 0.000 0.996 365 S CA 1.795 59.989 58.200 -0.010 0.000 0.942 365 S CB 0.054 63.246 63.200 -0.013 0.000 0.768 365 S HN 0.713 nan 8.310 nan 0.000 0.520 366 Q N 0.631 120.442 119.800 0.019 0.000 2.435 366 Q HA 0.150 4.489 4.340 -0.001 0.000 0.207 366 Q C 2.016 178.012 176.000 -0.006 0.000 0.956 366 Q CA 0.415 56.236 55.803 0.029 0.000 0.917 366 Q CB -0.080 28.787 28.738 0.214 0.000 0.997 366 Q HN 0.556 nan 8.270 nan 0.000 0.497 367 K N 0.740 121.144 120.400 0.006 0.000 2.152 367 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 367 K C 0.541 177.100 176.600 -0.069 0.000 1.048 367 K CA 1.233 57.489 56.287 -0.052 0.000 0.933 367 K CB 0.234 32.652 32.500 -0.138 0.000 0.721 367 K HN 0.153 nan 8.250 nan 0.000 0.447 368 D N 0.044 120.409 120.400 -0.058 0.000 2.340 368 D HA -0.022 4.617 4.640 -0.001 0.000 0.220 368 D C 1.021 177.182 176.300 -0.232 0.000 1.039 368 D CA 0.263 54.236 54.000 -0.045 0.000 0.866 368 D CB 0.046 40.816 40.800 -0.050 0.000 0.913 368 D HN 0.138 nan 8.370 nan 0.000 0.523 369 N N -0.312 118.110 118.700 -0.463 0.000 2.354 369 N HA -0.048 4.692 4.740 -0.001 0.000 0.179 369 N C -0.030 174.823 175.510 -1.094 0.000 1.021 369 N CA 0.629 53.090 53.050 -0.981 0.000 0.887 369 N CB 0.294 37.864 38.487 -1.529 0.000 0.974 369 N HN 0.289 nan 8.380 nan 0.000 0.437 370 W N -0.939 120.228 121.300 -0.222 0.000 3.062 370 W HA 0.575 5.234 4.660 -0.001 0.000 0.336 370 W C 0.875 177.368 176.519 -0.043 0.000 1.224 370 W CA -0.687 56.542 57.345 -0.193 0.000 1.159 370 W CB 0.437 29.650 29.460 -0.411 0.000 1.454 370 W HN 0.120 nan 8.180 nan 0.000 0.569 371 G N 0.854 109.840 108.800 0.309 0.000 2.574 371 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.282 371 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.282 371 G C 0.537 175.743 174.900 0.510 0.000 1.257 371 G CA 1.245 46.570 45.100 0.375 0.000 0.956 371 G HN 1.325 nan 8.290 nan 0.000 0.560 372 H N -1.318 118.132 119.070 0.633 0.000 2.495 372 H HA 0.295 4.850 4.556 -0.001 0.000 0.287 372 H C 2.238 177.645 175.328 0.133 0.000 1.033 372 H CA 1.850 58.104 56.048 0.344 0.000 1.307 372 H CB -0.223 29.637 29.762 0.163 0.000 1.401 372 H HN 0.356 nan 8.280 nan 0.000 0.555 373 F N 0.956 120.757 119.950 -0.249 0.000 2.325 373 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 373 F C 2.653 178.373 175.800 -0.133 0.000 1.090 373 F CA 1.011 58.900 58.000 -0.184 0.000 1.392 373 F CB -0.148 38.728 39.000 -0.206 0.000 1.053 373 F HN 0.155 nan 8.300 nan 0.000 0.521 374 R N 0.752 121.285 120.500 0.055 0.000 2.073 374 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 374 R C 2.093 178.335 176.300 -0.096 0.000 1.134 374 R CA 1.629 57.700 56.100 -0.047 0.000 0.952 374 R CB -1.175 29.102 30.300 -0.038 0.000 0.850 374 R HN 0.281 nan 8.270 nan 0.000 0.433 375 L N 1.150 122.336 121.223 -0.062 0.000 2.012 375 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 375 L C 2.255 178.933 176.870 -0.320 0.000 1.073 375 L CA 2.257 56.973 54.840 -0.206 0.000 0.748 375 L CB -0.760 41.181 42.059 -0.197 0.000 0.891 375 L HN 0.337 nan 8.230 nan 0.000 0.431 376 K N -0.510 119.711 120.400 -0.299 0.000 2.032 376 K HA -0.296 4.023 4.320 -0.001 0.000 0.209 376 K C 2.304 178.717 176.600 -0.311 0.000 1.048 376 K CA 1.959 58.032 56.287 -0.356 0.000 0.927 376 K CB -0.184 32.036 32.500 -0.465 0.000 0.712 376 K HN 0.188 nan 8.250 nan 0.000 0.441 377 K N 1.177 121.426 120.400 -0.251 0.000 2.057 377 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 377 K C 1.935 178.378 176.600 -0.261 0.000 1.049 377 K CA 1.409 57.566 56.287 -0.218 0.000 0.931 377 K CB -0.346 32.062 32.500 -0.152 0.000 0.714 377 K HN 0.239 nan 8.250 nan 0.000 0.440 378 L N 0.150 121.210 121.223 -0.271 0.000 2.093 378 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 378 L C 2.303 178.953 176.870 -0.367 0.000 1.085 378 L CA 1.010 55.663 54.840 -0.311 0.000 0.755 378 L CB -0.363 41.479 42.059 -0.362 0.000 0.904 378 L HN 0.157 nan 8.230 nan 0.000 0.435 379 L N -0.271 120.716 121.223 -0.393 0.000 2.156 379 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 379 L C 2.678 179.373 176.870 -0.292 0.000 1.095 379 L CA 1.069 55.680 54.840 -0.382 0.000 0.770 379 L CB -0.507 41.279 42.059 -0.454 0.000 0.914 379 L HN 0.273 nan 8.230 nan 0.000 0.439 380 K N 0.273 120.500 120.400 -0.289 0.000 2.057 380 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 380 K C 1.358 177.793 176.600 -0.275 0.000 1.050 380 K CA 1.809 57.947 56.287 -0.249 0.000 0.935 380 K CB 0.101 32.463 32.500 -0.230 0.000 0.715 380 K HN 0.224 nan 8.250 nan 0.000 0.439 381 D N -0.661 119.504 120.400 -0.392 0.000 2.240 381 D HA -0.039 4.600 4.640 -0.001 0.000 0.206 381 D C 1.111 177.039 176.300 -0.621 0.000 0.963 381 D CA 0.966 54.625 54.000 -0.567 0.000 0.863 381 D CB 0.200 40.495 40.800 -0.842 0.000 0.973 381 D HN 0.349 nan 8.370 nan 0.000 0.501 382 H N -1.107 117.854 119.070 -0.182 0.000 3.078 382 H HA 0.585 5.140 4.556 -0.001 0.000 0.263 382 H C -0.002 175.242 175.328 -0.140 0.000 1.177 382 H CA -0.168 55.786 56.048 -0.156 0.000 1.128 382 H CB 0.831 30.447 29.762 -0.242 0.000 1.623 382 H HN -0.021 nan 8.280 nan 0.000 0.592 383 A N 1.284 124.051 122.820 -0.089 0.000 2.354 383 A HA 0.642 4.961 4.320 -0.001 0.000 0.321 383 A C 0.056 177.578 177.584 -0.103 0.000 1.125 383 A CA -0.481 51.507 52.037 -0.082 0.000 0.799 383 A CB 1.394 20.338 19.000 -0.094 0.000 1.293 383 A HN 0.201 nan 8.150 nan 0.000 0.452 384 S N 0.185 115.819 115.700 -0.109 0.000 2.536 384 S HA 0.663 5.132 4.470 -0.001 0.000 0.298 384 S C -0.184 174.314 174.600 -0.171 0.000 1.083 384 S CA -0.370 57.757 58.200 -0.123 0.000 0.995 384 S CB 1.564 64.707 63.200 -0.096 0.000 1.058 384 S HN 1.050 nan 8.310 nan 0.000 0.488 385 S N 3.460 119.059 115.700 -0.169 0.000 2.528 385 S HA 0.458 4.927 4.470 -0.001 0.000 0.277 385 S C 0.281 174.747 174.600 -0.224 0.000 1.297 385 S CA -0.757 57.316 58.200 -0.211 0.000 1.052 385 S CB -0.184 62.917 63.200 -0.165 0.000 0.917 385 S HN 0.782 nan 8.310 nan 0.000 0.492 386 M N 4.302 123.707 119.600 -0.326 0.000 2.573 386 M HA 0.655 5.134 4.480 -0.001 0.000 0.309 386 M C -2.895 173.293 176.300 -0.186 0.000 1.202 386 M CA -2.562 52.576 55.300 -0.271 0.000 0.975 386 M CB -0.812 31.553 32.600 -0.392 0.000 1.600 386 M HN 0.177 nan 8.290 nan 0.000 0.479 387 P HA 0.293 nan 4.420 nan 0.000 0.267 387 P C -0.824 176.482 177.300 0.010 0.000 1.205 387 P CA 0.641 63.720 63.100 -0.034 0.000 0.765 387 P CB 0.031 31.729 31.700 -0.003 0.000 0.828 388 N N 0.697 119.404 118.700 0.013 0.000 2.882 388 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 388 N C 0.983 176.560 175.510 0.112 0.000 1.079 388 N CA 0.387 53.481 53.050 0.073 0.000 0.800 388 N CB -1.314 37.247 38.487 0.124 0.000 1.124 388 N HN 0.478 nan 8.380 nan 0.000 0.557 389 A N 0.547 123.337 122.820 -0.051 0.000 1.997 389 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 389 A C 1.874 179.473 177.584 0.025 0.000 1.172 389 A CA 2.131 54.075 52.037 -0.155 0.000 0.645 389 A CB -0.341 18.514 19.000 -0.241 0.000 0.813 389 A HN 0.561 nan 8.150 nan 0.000 0.454 390 E N 0.605 120.823 120.200 0.031 0.000 2.331 390 E HA -0.109 4.240 4.350 -0.001 0.000 0.199 390 E C 1.787 178.438 176.600 0.084 0.000 1.008 390 E CA 1.274 57.698 56.400 0.040 0.000 0.843 390 E CB -0.368 29.344 29.700 0.020 0.000 0.761 390 E HN 0.775 nan 8.360 nan 0.000 0.507 391 S N -1.202 114.583 115.700 0.142 0.000 2.539 391 S HA 0.082 4.552 4.470 -0.001 0.000 0.221 391 S C -0.316 174.361 174.600 0.128 0.000 0.987 391 S CA -0.777 57.494 58.200 0.118 0.000 0.929 391 S CB -0.191 63.055 63.200 0.077 0.000 0.832 391 S HN 0.155 nan 8.310 nan 0.000 0.492 392 W N 3.851 125.094 121.300 -0.095 0.000 2.388 392 W HA 0.480 5.139 4.660 -0.001 0.000 0.308 392 W C -2.723 173.722 176.519 -0.123 0.000 1.263 392 W CA -2.134 55.122 57.345 -0.148 0.000 1.286 392 W CB -0.037 29.337 29.460 -0.142 0.000 1.294 392 W HN 0.135 nan 8.180 nan 0.000 0.493 393 P HA 0.083 nan 4.420 nan 0.000 0.273 393 P C -0.587 176.750 177.300 0.062 0.000 1.250 393 P CA -0.219 62.932 63.100 0.084 0.000 0.793 393 P CB 0.700 32.483 31.700 0.140 0.000 1.011 394 V N 1.247 121.232 119.914 0.118 0.000 2.581 394 V HA 0.397 4.516 4.120 -0.001 0.000 0.303 394 V C -0.088 176.104 176.094 0.163 0.000 1.041 394 V CA -0.520 61.818 62.300 0.063 0.000 0.907 394 V CB 2.087 33.937 31.823 0.045 0.000 0.994 394 V HN 0.184 nan 8.190 nan 0.000 0.442 395 V N 2.857 122.825 119.914 0.091 0.000 2.531 395 V HA 0.842 4.962 4.120 -0.001 0.000 0.301 395 V C 0.358 176.534 176.094 0.137 0.000 1.034 395 V CA -0.315 62.067 62.300 0.137 0.000 0.865 395 V CB 1.857 33.725 31.823 0.075 0.000 0.995 395 V HN 0.996 nan 8.190 nan 0.000 0.424 396 G N 3.010 111.925 108.800 0.193 0.000 2.542 396 G HA2 0.658 4.617 3.960 -0.001 0.000 0.311 396 G HA3 0.658 4.617 3.960 -0.001 0.000 0.311 396 G C -1.407 173.510 174.900 0.027 0.000 1.298 396 G CA -0.372 44.805 45.100 0.129 0.000 0.973 396 G HN 0.474 nan 8.290 nan 0.000 0.487 397 Q N 1.260 120.917 119.800 -0.239 0.000 2.271 397 Q HA 0.636 4.976 4.340 -0.001 0.000 0.268 397 Q C -1.857 173.985 176.000 -0.264 0.000 1.021 397 Q CA -0.702 54.870 55.803 -0.385 0.000 0.802 397 Q CB 2.031 30.551 28.738 -0.364 0.000 1.282 397 Q HN 0.680 nan 8.270 nan 0.000 0.431 398 F N -0.120 119.743 119.950 -0.144 0.000 2.817 398 F HA 0.570 5.097 4.527 -0.001 0.000 0.317 398 F C 0.115 175.887 175.800 -0.047 0.000 1.168 398 F CA -0.453 57.502 58.000 -0.075 0.000 0.911 398 F CB 0.956 39.965 39.000 0.014 0.000 1.337 398 F HN 0.296 nan 8.300 nan 0.000 0.464 399 S N -1.112 114.692 115.700 0.172 0.000 2.666 399 S HA 0.451 4.920 4.470 -0.001 0.000 0.239 399 S C -0.143 174.604 174.600 0.245 0.000 1.031 399 S CA 0.242 58.496 58.200 0.091 0.000 1.015 399 S CB 0.151 63.266 63.200 -0.141 0.000 0.981 399 S HN 0.860 nan 8.310 nan 0.000 0.547 400 S N 0.608 116.448 115.700 0.234 0.000 2.546 400 S HA 0.738 5.207 4.470 -0.001 0.000 0.274 400 S C -1.480 173.068 174.600 -0.086 0.000 1.121 400 S CA -0.452 57.777 58.200 0.048 0.000 0.887 400 S CB 1.808 64.971 63.200 -0.061 0.000 1.094 400 S HN 0.249 nan 8.310 nan 0.000 0.474 401 V N 3.345 123.096 119.914 -0.271 0.000 2.531 401 V HA 0.715 4.834 4.120 -0.001 0.000 0.301 401 V C 0.977 176.911 176.094 -0.267 0.000 1.034 401 V CA -0.446 61.583 62.300 -0.453 0.000 0.865 401 V CB 1.317 32.535 31.823 -1.008 0.000 0.995 401 V HN 0.992 nan 8.190 nan 0.000 0.424 402 G N 1.742 110.386 108.800 -0.260 0.000 2.557 402 G HA2 0.412 4.372 3.960 -0.001 0.000 0.292 402 G HA3 0.412 4.372 3.960 -0.001 0.000 0.292 402 G C -0.014 174.795 174.900 -0.152 0.000 1.237 402 G CA -0.374 44.607 45.100 -0.199 0.000 0.978 402 G HN 0.702 nan 8.290 nan 0.000 0.498 403 S N -0.605 115.015 115.700 -0.133 0.000 2.430 403 S HA 0.178 4.648 4.470 -0.001 0.000 0.282 403 S C 1.214 175.729 174.600 -0.142 0.000 1.186 403 S CA -0.621 57.521 58.200 -0.096 0.000 1.060 403 S CB -0.136 63.012 63.200 -0.086 0.000 0.966 403 S HN 0.398 nan 8.310 nan 0.000 0.501 404 L N 4.780 125.973 121.223 -0.049 0.000 2.616 404 L HA 0.403 4.742 4.340 -0.001 0.000 0.229 404 L C 1.217 178.205 176.870 0.197 0.000 1.110 404 L CA 0.194 55.046 54.840 0.021 0.000 0.884 404 L CB -0.578 41.576 42.059 0.159 0.000 1.115 404 L HN 0.900 nan 8.230 nan 0.000 0.481 405 G N -0.717 108.202 108.800 0.198 0.000 2.440 405 G HA2 0.006 3.965 3.960 -0.001 0.000 0.684 405 G HA3 0.006 3.965 3.960 -0.001 0.000 0.684 405 G C 0.286 175.361 174.900 0.292 0.000 1.309 405 G CA -0.363 44.845 45.100 0.180 0.000 0.931 405 G HN -0.044 nan 8.290 nan 0.000 0.612 406 A N -0.404 122.497 122.820 0.136 0.000 2.067 406 A HA 0.442 4.762 4.320 -0.001 0.000 0.219 406 A C 1.075 178.621 177.584 -0.064 0.000 1.158 406 A CA 2.617 54.727 52.037 0.123 0.000 0.661 406 A CB -0.528 18.492 19.000 0.034 0.000 0.801 406 A HN 1.934 nan 8.150 nan 0.000 0.452 407 D N -3.942 116.205 120.400 -0.422 0.000 2.677 407 D HA 0.236 4.875 4.640 -0.001 0.000 0.298 407 D C 0.463 175.891 176.300 -1.453 0.000 1.250 407 D CA -0.043 53.198 54.000 -1.265 0.000 0.888 407 D CB -0.026 40.385 40.800 -0.649 0.000 1.397 407 D HN 0.087 nan 8.370 nan 0.000 0.461 408 E N -0.241 118.969 120.200 -1.649 0.000 2.338 408 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 408 E C 0.995 177.369 176.600 -0.378 0.000 1.007 408 E CA 1.371 57.180 56.400 -0.985 0.000 0.849 408 E CB -0.182 29.255 29.700 -0.439 0.000 0.774 408 E HN 0.374 nan 8.360 nan 0.000 0.506 409 S N 0.007 115.518 115.700 -0.315 0.000 2.527 409 S HA 0.074 4.544 4.470 -0.001 0.000 0.222 409 S C 1.629 176.179 174.600 -0.084 0.000 0.985 409 S CA -0.189 57.916 58.200 -0.157 0.000 0.921 409 S CB 0.225 63.346 63.200 -0.131 0.000 0.772 409 S HN 0.048 nan 8.310 nan 0.000 0.529 410 K N -0.038 120.317 120.400 -0.075 0.000 2.103 410 K HA 0.047 4.367 4.320 -0.001 0.000 0.204 410 K C 1.218 177.931 176.600 0.188 0.000 1.052 410 K CA 1.138 57.449 56.287 0.040 0.000 0.945 410 K CB -0.236 32.290 32.500 0.043 0.000 0.722 410 K HN 0.738 nan 8.250 nan 0.000 0.443 411 W N -1.455 119.826 121.300 -0.031 0.000 4.740 411 W HA 0.095 4.754 4.660 -0.001 0.000 0.160 411 W C 1.429 177.949 176.519 0.002 0.000 1.012 411 W CA -0.375 56.969 57.345 -0.001 0.000 1.686 411 W CB -0.359 29.106 29.460 0.009 0.000 0.528 411 W HN -0.141 nan 8.180 nan 0.000 1.041 412 L N 1.463 122.818 121.223 0.220 0.000 1.989 412 L HA -0.084 4.255 4.340 -0.001 0.000 0.211 412 L C 1.550 178.356 176.870 -0.107 0.000 1.071 412 L CA 2.653 57.534 54.840 0.068 0.000 0.749 412 L CB -0.796 41.438 42.059 0.290 0.000 0.890 412 L HN 0.229 nan 8.230 nan 0.000 0.431 413 C N -0.917 118.323 119.300 -0.100 0.000 2.855 413 C HA 0.277 4.737 4.460 -0.001 0.000 0.279 413 C C 2.249 177.159 174.990 -0.134 0.000 1.270 413 C CA 0.282 59.227 59.018 -0.123 0.000 1.702 413 C CB -1.504 26.182 27.740 -0.089 0.000 1.949 413 C HN 0.748 nan 8.230 nan 0.000 0.618 414 S N 1.887 117.496 115.700 -0.152 0.000 2.826 414 S HA -0.010 4.459 4.470 -0.001 0.000 0.193 414 S C 1.605 176.086 174.600 -0.199 0.000 0.838 414 S CA 0.576 58.696 58.200 -0.134 0.000 0.844 414 S CB -0.642 62.515 63.200 -0.072 0.000 0.816 414 S HN 0.683 nan 8.310 nan 0.000 0.626 415 E N 0.296 120.340 120.200 -0.261 0.000 2.086 415 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 415 E C 1.981 178.181 176.600 -0.666 0.000 0.975 415 E CA 0.552 56.766 56.400 -0.309 0.000 0.813 415 E CB -0.544 29.115 29.700 -0.069 0.000 0.768 415 E HN 0.430 nan 8.360 nan 0.000 0.457 416 F N 2.372 121.594 119.950 -1.213 0.000 2.060 416 F HA -0.043 4.483 4.527 -0.001 0.000 0.295 416 F C 2.392 177.734 175.800 -0.763 0.000 1.120 416 F CA 1.850 59.050 58.000 -1.334 0.000 1.205 416 F CB -0.183 37.733 39.000 -1.808 0.000 0.986 416 F HN -0.142 nan 8.300 nan 0.000 0.470 417 K N -0.036 120.018 120.400 -0.576 0.000 2.103 417 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 417 K C 2.086 178.448 176.600 -0.397 0.000 1.048 417 K CA 1.513 57.525 56.287 -0.459 0.000 0.930 417 K CB -0.157 32.206 32.500 -0.228 0.000 0.716 417 K HN 0.150 nan 8.250 nan 0.000 0.444 418 E N 0.410 120.396 120.200 -0.357 0.000 2.085 418 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 418 E C 2.048 178.446 176.600 -0.337 0.000 0.994 418 E CA 1.140 57.368 56.400 -0.287 0.000 0.801 418 E CB -0.223 29.337 29.700 -0.233 0.000 0.743 418 E HN 0.201 nan 8.360 nan 0.000 0.453 419 S N 0.173 115.608 115.700 -0.442 0.000 2.355 419 S HA -0.057 4.413 4.470 -0.001 0.000 0.222 419 S C 1.905 176.245 174.600 -0.433 0.000 1.031 419 S CA 0.973 58.911 58.200 -0.437 0.000 0.993 419 S CB -0.082 62.898 63.200 -0.365 0.000 0.859 419 S HN 0.277 nan 8.310 nan 0.000 0.453 420 M N 1.003 120.291 119.600 -0.521 0.000 2.394 420 M HA 0.008 4.487 4.480 -0.001 0.000 0.264 420 M C 1.640 177.912 176.300 -0.046 0.000 1.073 420 M CA 0.927 56.043 55.300 -0.307 0.000 1.111 420 M CB -0.696 31.648 32.600 -0.427 0.000 1.401 420 M HN 0.347 nan 8.290 nan 0.000 0.448 421 L N -2.224 118.917 121.223 -0.136 0.000 2.592 421 L HA 0.280 4.619 4.340 -0.001 0.000 0.227 421 L C 0.574 177.398 176.870 -0.076 0.000 1.127 421 L CA 0.162 54.968 54.840 -0.056 0.000 0.884 421 L CB -1.261 40.751 42.059 -0.078 0.000 1.065 421 L HN -0.195 nan 8.230 nan 0.000 0.457 422 T N 2.763 117.233 114.554 -0.140 0.000 2.908 422 T HA 0.377 4.726 4.350 -0.001 0.000 0.301 422 T C -0.130 174.490 174.700 -0.133 0.000 1.019 422 T CA 0.689 62.689 62.100 -0.166 0.000 1.152 422 T CB 0.264 68.989 68.868 -0.239 0.000 0.966 422 T HN 0.211 nan 8.240 nan 0.000 0.540 423 L N 3.119 124.259 121.223 -0.139 0.000 2.555 423 L HA 0.523 4.862 4.340 -0.001 0.000 0.264 423 L C 0.668 177.448 176.870 -0.151 0.000 0.972 423 L CA -0.615 54.143 54.840 -0.138 0.000 0.876 423 L CB 1.228 43.200 42.059 -0.145 0.000 1.216 423 L HN 1.014 nan 8.230 nan 0.000 0.415 435 V N 4.780 124.712 119.914 0.031 0.000 2.540 435 V HA 0.199 4.319 4.120 -0.001 0.000 0.297 435 V C -2.287 173.849 176.094 0.070 0.000 1.024 435 V CA -0.667 61.663 62.300 0.049 0.000 1.105 435 V CB 0.242 32.085 31.823 0.032 0.000 0.938 435 V HN 0.238 nan 8.190 nan 0.000 0.482 436 P HA 0.295 nan 4.420 nan 0.000 0.275 436 P C -0.864 176.514 177.300 0.129 0.000 1.227 436 P CA -0.407 62.748 63.100 0.092 0.000 0.781 436 P CB 0.692 32.463 31.700 0.118 0.000 0.906 437 L N 4.714 126.008 121.223 0.119 0.000 2.325 437 L HA 0.468 4.807 4.340 -0.001 0.000 0.281 437 L C -1.599 175.379 176.870 0.180 0.000 1.004 437 L CA -0.663 54.285 54.840 0.180 0.000 0.823 437 L CB 0.520 42.653 42.059 0.123 0.000 1.236 437 L HN 0.221 nan 8.230 nan 0.000 0.415 438 Y N 5.557 125.959 120.300 0.170 0.000 2.331 438 Y HA 0.595 5.144 4.550 -0.001 0.000 0.338 438 Y C -0.431 175.554 175.900 0.142 0.000 0.976 438 Y CA -0.550 57.583 58.100 0.055 0.000 1.137 438 Y CB 1.476 39.811 38.460 -0.207 0.000 1.172 438 Y HN 0.410 nan 8.280 nan 0.000 0.478 439 L N 5.354 126.836 121.223 0.431 0.000 2.307 439 L HA 0.577 4.917 4.340 -0.001 0.000 0.284 439 L C -0.625 176.309 176.870 0.105 0.000 1.023 439 L CA -0.648 54.410 54.840 0.363 0.000 0.810 439 L CB 1.569 43.975 42.059 0.578 0.000 1.231 439 L HN 0.537 nan 8.230 nan 0.000 0.423 440 I N 3.551 123.989 120.570 -0.220 0.000 2.355 440 I HA 0.364 4.534 4.170 -0.001 0.000 0.288 440 I C -1.190 174.532 176.117 -0.659 0.000 0.999 440 I CA -0.574 60.535 61.300 -0.319 0.000 1.163 440 I CB 1.312 39.106 38.000 -0.343 0.000 1.316 440 I HN 0.482 nan 8.210 nan 0.000 0.454 441 Y N 8.315 128.231 120.300 -0.639 0.000 2.442 441 Y HA 0.445 4.994 4.550 -0.001 0.000 0.330 441 Y C -2.800 173.018 175.900 -0.138 0.000 1.100 441 Y CA -2.197 55.503 58.100 -0.666 0.000 1.034 441 Y CB 2.492 40.291 38.460 -1.101 0.000 1.285 441 Y HN 0.356 nan 8.280 nan 0.000 0.440 442 P HA 0.078 nan 4.420 nan 0.000 0.264 442 P C -0.728 176.531 177.300 -0.069 0.000 1.193 442 P CA 0.315 63.207 63.100 -0.346 0.000 0.763 442 P CB 0.730 32.101 31.700 -0.548 0.000 0.810 443 S N 1.716 117.401 115.700 -0.024 0.000 2.608 443 S HA 0.093 4.562 4.470 -0.001 0.000 0.261 443 S C 1.418 176.010 174.600 -0.014 0.000 1.314 443 S CA -0.632 57.489 58.200 -0.130 0.000 0.992 443 S CB 0.089 63.011 63.200 -0.463 0.000 0.935 443 S HN 0.176 nan 8.310 nan 0.000 0.564 444 V N 0.939 120.873 119.914 0.033 0.000 2.332 444 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 444 V C 2.824 178.905 176.094 -0.021 0.000 1.055 444 V CA 2.514 64.855 62.300 0.069 0.000 1.038 444 V CB -1.335 30.463 31.823 -0.043 0.000 0.651 444 V HN 1.006 nan 8.190 nan 0.000 0.450 445 E N 0.780 120.941 120.200 -0.066 0.000 2.106 445 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 445 E C 1.890 178.421 176.600 -0.115 0.000 0.984 445 E CA 1.813 58.165 56.400 -0.079 0.000 0.806 445 E CB -0.449 29.206 29.700 -0.074 0.000 0.750 445 E HN 0.744 nan 8.360 nan 0.000 0.458 446 N N -0.776 117.852 118.700 -0.119 0.000 2.069 446 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 446 N C 1.718 177.106 175.510 -0.203 0.000 1.031 446 N CA 1.491 54.471 53.050 -0.116 0.000 0.852 446 N CB 0.002 38.441 38.487 -0.081 0.000 1.018 446 N HN 0.015 nan 8.380 nan 0.000 0.423 447 V N 1.250 120.988 119.914 -0.293 0.000 2.307 447 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 447 V C 2.368 178.185 176.094 -0.462 0.000 1.045 447 V CA 1.460 63.471 62.300 -0.481 0.000 1.024 447 V CB -0.560 30.770 31.823 -0.822 0.000 0.651 447 V HN 0.300 nan 8.190 nan 0.000 0.449 448 R N 0.701 120.950 120.500 -0.420 0.000 2.103 448 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 448 R C 2.054 178.111 176.300 -0.404 0.000 1.142 448 R CA 2.151 57.878 56.100 -0.621 0.000 0.960 448 R CB -0.397 29.673 30.300 -0.384 0.000 0.858 448 R HN 0.676 nan 8.270 nan 0.000 0.439 449 T N -1.470 112.935 114.554 -0.248 0.000 3.188 449 T HA 0.109 4.458 4.350 -0.001 0.000 0.250 449 T C 0.698 175.315 174.700 -0.138 0.000 1.077 449 T CA 0.019 62.022 62.100 -0.163 0.000 0.967 449 T CB 0.046 68.847 68.868 -0.112 0.000 1.006 449 T HN 0.259 nan 8.240 nan 0.000 0.552 450 S N 0.658 116.253 115.700 -0.176 0.000 2.634 450 S HA 0.406 4.875 4.470 -0.001 0.000 0.261 450 S C 1.342 175.891 174.600 -0.085 0.000 1.271 450 S CA -0.894 57.221 58.200 -0.141 0.000 0.985 450 S CB 0.462 63.536 63.200 -0.209 0.000 0.968 450 S HN 0.246 nan 8.310 nan 0.000 0.568 451 L N 0.405 121.589 121.223 -0.065 0.000 2.079 451 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 451 L C 2.627 179.566 176.870 0.116 0.000 1.081 451 L CA 1.710 56.543 54.840 -0.012 0.000 0.752 451 L CB -0.578 41.450 42.059 -0.052 0.000 0.896 451 L HN 0.785 nan 8.230 nan 0.000 0.433 452 E N -0.825 119.388 120.200 0.021 0.000 2.400 452 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 452 E C 1.198 177.697 176.600 -0.170 0.000 1.012 452 E CA 0.362 56.750 56.400 -0.021 0.000 0.875 452 E CB 0.319 29.961 29.700 -0.097 0.000 0.859 452 E HN 0.477 nan 8.360 nan 0.000 0.498 453 G N 0.923 109.653 108.800 -0.115 0.000 2.562 453 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.250 453 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.250 453 G C 0.320 175.017 174.900 -0.339 0.000 1.269 453 G CA 0.199 45.167 45.100 -0.219 0.000 0.919 453 G HN 0.175 nan 8.290 nan 0.000 0.574 454 Y N 1.623 121.794 120.300 -0.215 0.000 2.207 454 Y HA -0.009 4.540 4.550 -0.001 0.000 0.287 454 Y C 0.789 176.290 175.900 -0.665 0.000 1.156 454 Y CA 2.370 60.202 58.100 -0.448 0.000 1.182 454 Y CB -1.588 36.842 38.460 -0.049 0.000 0.979 454 Y HN 0.341 nan 8.280 nan 0.000 0.521 455 P HA -0.183 nan 4.420 nan 0.000 0.221 455 P C 1.388 178.598 177.300 -0.150 0.000 1.145 455 P CA 1.913 65.022 63.100 0.015 0.000 0.795 455 P CB -0.157 31.601 31.700 0.096 0.000 0.775 456 A N 0.026 122.667 122.820 -0.299 0.000 1.986 456 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 456 A C 2.381 179.706 177.584 -0.432 0.000 1.171 456 A CA 1.983 53.817 52.037 -0.339 0.000 0.640 456 A CB -1.829 16.923 19.000 -0.413 0.000 0.811 456 A HN 0.313 nan 8.150 nan 0.000 0.451 457 G N -0.958 107.406 108.800 -0.727 0.000 2.625 457 G HA2 0.144 4.103 3.960 -0.001 0.000 0.214 457 G HA3 0.144 4.103 3.960 -0.001 0.000 0.214 457 G C 1.248 176.310 174.900 0.270 0.000 1.132 457 G CA 0.926 45.608 45.100 -0.695 0.000 0.782 457 G HN 0.700 nan 8.290 nan 0.000 0.538 458 G N 0.104 109.067 108.800 0.271 0.000 2.559 458 G HA2 0.052 4.011 3.960 -0.001 0.000 0.216 458 G HA3 0.052 4.011 3.960 -0.001 0.000 0.216 458 G C 1.343 176.485 174.900 0.403 0.000 1.126 458 G CA 0.966 46.403 45.100 0.562 0.000 0.778 458 G HN 0.386 nan 8.290 nan 0.000 0.543 459 S N -0.407 115.403 115.700 0.184 0.000 2.650 459 S HA 0.371 4.840 4.470 -0.001 0.000 0.240 459 S C 0.182 174.844 174.600 0.104 0.000 1.007 459 S CA -0.340 57.941 58.200 0.135 0.000 0.984 459 S CB 0.350 63.588 63.200 0.063 0.000 0.910 459 S HN 0.175 nan 8.310 nan 0.000 0.509 460 L N 2.997 124.281 121.223 0.102 0.000 2.556 460 L HA 0.336 4.676 4.340 -0.001 0.000 0.243 460 L C -2.439 174.534 176.870 0.173 0.000 1.331 460 L CA -1.437 53.503 54.840 0.166 0.000 0.927 460 L CB 1.418 43.558 42.059 0.134 0.000 1.219 460 L HN -0.110 nan 8.230 nan 0.000 0.490 461 P HA -0.056 nan 4.420 nan 0.000 0.235 461 P C -0.522 176.354 177.300 -0.706 0.000 1.725 461 P CA -0.169 62.129 63.100 -1.337 0.000 0.894 461 P CB -0.262 30.594 31.700 -1.407 0.000 1.704 462 Y N 2.537 122.690 120.300 -0.244 0.000 2.436 462 Y HA 0.223 4.772 4.550 -0.001 0.000 0.336 462 Y C 0.647 176.606 175.900 0.098 0.000 1.049 462 Y CA -1.247 56.834 58.100 -0.031 0.000 1.294 462 Y CB 0.316 38.826 38.460 0.085 0.000 1.179 462 Y HN 0.065 nan 8.280 nan 0.000 0.520 463 S N 4.954 120.792 115.700 0.231 0.000 2.617 463 S HA 0.275 4.745 4.470 -0.001 0.000 0.283 463 S C 0.966 175.545 174.600 -0.034 0.000 1.189 463 S CA -0.812 57.541 58.200 0.255 0.000 1.036 463 S CB 1.461 64.864 63.200 0.339 0.000 1.014 463 S HN 0.695 nan 8.310 nan 0.000 0.522 464 I N 1.856 122.414 120.570 -0.019 0.000 2.286 464 I HA -0.119 4.051 4.170 -0.001 0.000 0.248 464 I C 2.325 178.400 176.117 -0.071 0.000 1.115 464 I CA 1.699 62.939 61.300 -0.100 0.000 1.392 464 I CB -0.719 37.236 38.000 -0.076 0.000 1.065 464 I HN 0.830 nan 8.210 nan 0.000 0.418 465 Q N -0.260 119.533 119.800 -0.010 0.000 2.173 465 Q HA -0.211 4.129 4.340 -0.001 0.000 0.208 465 Q C 2.163 178.162 176.000 -0.002 0.000 0.989 465 Q CA 2.790 58.596 55.803 0.005 0.000 0.872 465 Q CB -0.713 28.050 28.738 0.042 0.000 0.909 465 Q HN 0.501 nan 8.270 nan 0.000 0.420 466 T N -0.294 114.262 114.554 0.003 0.000 2.894 466 T HA 0.072 4.422 4.350 -0.001 0.000 0.258 466 T C 1.837 176.531 174.700 -0.010 0.000 1.043 466 T CA 0.800 62.918 62.100 0.031 0.000 1.141 466 T CB -0.335 68.616 68.868 0.138 0.000 0.873 466 T HN 0.379 nan 8.240 nan 0.000 0.449 467 A N 2.430 125.137 122.820 -0.189 0.000 1.908 467 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 467 A C 2.187 179.724 177.584 -0.077 0.000 1.181 467 A CA 1.922 53.818 52.037 -0.235 0.000 0.627 467 A CB -0.621 18.004 19.000 -0.625 0.000 0.818 467 A HN 0.756 nan 8.150 nan 0.000 0.445 468 E N 0.193 120.349 120.200 -0.072 0.000 2.338 468 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 468 E C 1.379 177.962 176.600 -0.029 0.000 1.007 468 E CA 1.200 57.576 56.400 -0.040 0.000 0.849 468 E CB -0.256 29.426 29.700 -0.031 0.000 0.774 468 E HN 0.638 nan 8.360 nan 0.000 0.506 469 K N 0.579 120.965 120.400 -0.023 0.000 2.486 469 K HA -0.048 4.272 4.320 -0.001 0.000 0.194 469 K C 0.845 177.460 176.600 0.025 0.000 1.033 469 K CA 0.785 57.078 56.287 0.010 0.000 1.004 469 K CB 0.140 32.652 32.500 0.020 0.000 0.798 469 K HN 0.336 nan 8.250 nan 0.000 0.495 470 Q N -0.779 118.954 119.800 -0.112 0.000 2.781 470 Q HA 0.246 4.585 4.340 -0.001 0.000 0.316 470 Q C -0.390 175.135 176.000 -0.792 0.000 0.768 470 Q CA -0.320 55.260 55.803 -0.371 0.000 1.035 470 Q CB 0.144 28.616 28.738 -0.443 0.000 1.466 470 Q HN -0.093 nan 8.270 nan 0.000 0.379 471 N N 1.521 119.952 118.700 -0.449 0.000 2.272 471 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 471 N C 1.358 176.560 175.510 -0.512 0.000 1.014 471 N CA 1.702 54.439 53.050 -0.522 0.000 0.870 471 N CB -0.118 38.286 38.487 -0.139 0.000 0.975 471 N HN 0.723 nan 8.380 nan 0.000 0.433 472 W N 0.853 122.021 121.300 -0.219 0.000 2.331 472 W HA -0.136 4.523 4.660 -0.001 0.000 0.291 472 W C 1.483 177.931 176.519 -0.118 0.000 1.214 472 W CA 0.106 57.376 57.345 -0.125 0.000 1.228 472 W CB -1.086 28.347 29.460 -0.045 0.000 1.135 472 W HN 0.005 nan 8.180 nan 0.000 0.537 473 L N 1.687 122.208 121.223 -1.171 0.000 2.141 473 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 473 L C 2.476 179.012 176.870 -0.556 0.000 1.094 473 L CA 2.089 56.302 54.840 -1.044 0.000 0.763 473 L CB -1.095 40.121 42.059 -1.406 0.000 0.908 473 L HN 0.033 nan 8.230 nan 0.000 0.437 474 H N -1.725 116.971 119.070 -0.623 0.000 2.546 474 H HA -0.011 4.544 4.556 -0.001 0.000 0.277 474 H C 2.210 177.306 175.328 -0.387 0.000 1.004 474 H CA 0.657 56.258 56.048 -0.745 0.000 1.231 474 H CB 0.038 29.535 29.762 -0.441 0.000 1.382 474 H HN 0.534 nan 8.280 nan 0.000 0.580 475 S N 0.066 115.674 115.700 -0.153 0.000 2.515 475 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 475 S C 1.210 175.659 174.600 -0.250 0.000 0.987 475 S CA 0.557 58.647 58.200 -0.184 0.000 0.936 475 S CB -0.254 62.823 63.200 -0.205 0.000 0.766 475 S HN 0.402 nan 8.310 nan 0.000 0.528 476 Y N 0.478 120.791 120.300 0.021 0.000 2.482 476 Y HA 0.431 4.980 4.550 -0.001 0.000 0.270 476 Y C 0.570 176.672 175.900 0.336 0.000 1.152 476 Y CA -0.964 57.249 58.100 0.190 0.000 1.292 476 Y CB -0.014 38.611 38.460 0.276 0.000 1.070 476 Y HN 0.244 nan 8.280 nan 0.000 0.528 477 F N 0.274 120.166 119.950 -0.097 0.000 2.412 477 F HA 0.251 4.777 4.527 -0.001 0.000 0.348 477 F C 0.090 175.539 175.800 -0.585 0.000 1.102 477 F CA -0.509 57.290 58.000 -0.335 0.000 1.196 477 F CB 0.532 39.057 39.000 -0.791 0.000 1.144 477 F HN 0.021 nan 8.300 nan 0.000 0.541 478 H N 1.362 120.392 119.070 -0.068 0.000 2.747 478 H HA 0.326 4.882 4.556 -0.001 0.000 0.371 478 H C -0.715 174.755 175.328 0.237 0.000 1.161 478 H CA -1.075 55.044 56.048 0.118 0.000 1.167 478 H CB 1.440 31.282 29.762 0.133 0.000 1.732 478 H HN 0.418 nan 8.280 nan 0.000 0.544 479 K N 0.934 121.585 120.400 0.418 0.000 2.276 479 K HA -0.007 4.312 4.320 -0.001 0.000 0.259 479 K C -0.270 176.415 176.600 0.142 0.000 1.001 479 K CA -0.406 56.054 56.287 0.289 0.000 0.927 479 K CB 1.094 33.678 32.500 0.140 0.000 0.969 479 K HN 0.511 nan 8.250 nan 0.000 0.490 480 W N 2.395 123.642 121.300 -0.087 0.000 2.356 480 W HA 0.138 4.797 4.660 -0.001 0.000 0.311 480 W C -0.743 175.708 176.519 -0.113 0.000 1.328 480 W CA 0.207 57.454 57.345 -0.164 0.000 1.251 480 W CB 1.047 30.374 29.460 -0.222 0.000 1.280 480 W HN 0.406 nan 8.180 nan 0.000 0.524 481 S N 4.364 119.566 115.700 -0.829 0.000 2.575 481 S HA 0.713 5.182 4.470 -0.001 0.000 0.278 481 S C -0.628 173.457 174.600 -0.858 0.000 1.139 481 S CA -0.173 57.629 58.200 -0.663 0.000 0.954 481 S CB 1.446 64.448 63.200 -0.330 0.000 1.054 481 S HN 0.724 nan 8.310 nan 0.000 0.483 482 A N 3.847 126.272 122.820 -0.659 0.000 3.106 482 A HA 0.386 4.705 4.320 -0.001 0.000 0.227 482 A C 0.859 178.272 177.584 -0.284 0.000 0.920 482 A CA -0.295 51.448 52.037 -0.491 0.000 1.088 482 A CB 0.063 18.744 19.000 -0.531 0.000 1.233 482 A HN 0.700 nan 8.150 nan 0.000 0.503 483 E N -0.122 119.941 120.200 -0.229 0.000 2.130 483 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 483 E C 1.902 178.441 176.600 -0.101 0.000 0.998 483 E CA 1.903 58.209 56.400 -0.157 0.000 0.806 483 E CB -0.445 29.191 29.700 -0.106 0.000 0.738 483 E HN 0.614 nan 8.360 nan 0.000 0.459 484 T N 0.572 115.074 114.554 -0.086 0.000 2.737 484 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 484 T C 1.618 176.366 174.700 0.079 0.000 1.040 484 T CA 1.965 64.064 62.100 -0.001 0.000 1.142 484 T CB -0.082 68.765 68.868 -0.034 0.000 0.861 484 T HN 0.253 nan 8.240 nan 0.000 0.456 485 S N -1.078 114.590 115.700 -0.054 0.000 2.602 485 S HA 0.486 4.955 4.470 -0.001 0.000 0.240 485 S C 1.429 175.949 174.600 -0.133 0.000 0.992 485 S CA 0.441 58.653 58.200 0.020 0.000 0.971 485 S CB 0.148 63.100 63.200 -0.413 0.000 0.855 485 S HN 0.880 nan 8.310 nan 0.000 0.481 486 G N 1.895 110.333 108.800 -0.604 0.000 2.203 486 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.263 486 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.263 486 G C 0.471 175.077 174.900 -0.490 0.000 1.012 486 G CA 0.445 44.845 45.100 -1.166 0.000 0.749 486 G HN 0.580 nan 8.290 nan 0.000 0.512 487 R N -0.387 119.969 120.500 -0.240 0.000 2.629 487 R HA 0.328 4.667 4.340 -0.001 0.000 0.386 487 R C 2.010 178.372 176.300 0.104 0.000 1.071 487 R CA 0.431 56.508 56.100 -0.038 0.000 1.104 487 R CB 0.239 30.579 30.300 0.067 0.000 1.370 487 R HN 0.243 nan 8.270 nan 0.000 0.574 488 S N 0.990 116.660 115.700 -0.051 0.000 2.399 488 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 488 S C 1.001 175.679 174.600 0.132 0.000 1.022 488 S CA 1.345 59.528 58.200 -0.027 0.000 0.983 488 S CB -0.084 63.042 63.200 -0.124 0.000 0.803 488 S HN 0.486 nan 8.310 nan 0.000 0.480 489 N N 0.760 119.487 118.700 0.045 0.000 2.270 489 N HA 0.301 5.041 4.740 -0.001 0.000 0.198 489 N C -0.179 175.319 175.510 -0.019 0.000 1.117 489 N CA 0.012 53.066 53.050 0.007 0.000 0.845 489 N CB 0.436 38.898 38.487 -0.042 0.000 0.980 489 N HN 0.214 nan 8.380 nan 0.000 0.486 490 A N 1.258 124.097 122.820 0.031 0.000 2.341 490 A HA 0.354 4.673 4.320 -0.001 0.000 0.326 490 A C 0.070 177.542 177.584 -0.187 0.000 1.402 490 A CA -0.557 51.446 52.037 -0.056 0.000 0.957 490 A CB 0.090 19.078 19.000 -0.020 0.000 1.151 490 A HN 0.047 nan 8.150 nan 0.000 0.533 491 M N 3.994 123.403 119.600 -0.319 0.000 2.249 491 M HA 0.177 4.656 4.480 -0.001 0.000 0.340 491 M C -2.190 173.697 176.300 -0.688 0.000 1.166 491 M CA -2.254 52.696 55.300 -0.583 0.000 1.115 491 M CB -0.062 32.248 32.600 -0.482 0.000 1.606 491 M HN 0.380 nan 8.290 nan 0.000 0.448 492 P HA 0.042 nan 4.420 nan 0.000 0.276 492 P C -0.125 176.899 177.300 -0.460 0.000 1.243 492 P CA 0.365 62.890 63.100 -0.958 0.000 0.768 492 P CB 0.546 31.349 31.700 -1.495 0.000 0.856 493 H N 3.178 122.040 119.070 -0.346 0.000 2.986 493 H HA 0.289 4.845 4.556 -0.001 0.000 0.267 493 H C 0.658 175.927 175.328 -0.098 0.000 1.072 493 H CA -0.504 55.426 56.048 -0.196 0.000 1.202 493 H CB 0.664 30.326 29.762 -0.167 0.000 1.535 493 H HN 0.352 nan 8.280 nan 0.000 0.522 494 I N 2.312 122.851 120.570 -0.051 0.000 2.892 494 I HA -0.021 4.148 4.170 -0.001 0.000 0.287 494 I C -0.696 175.438 176.117 0.028 0.000 1.205 494 I CA 0.283 61.619 61.300 0.060 0.000 1.409 494 I CB 0.366 38.480 38.000 0.189 0.000 1.367 494 I HN 0.061 nan 8.210 nan 0.000 0.597 495 K N 4.541 125.018 120.400 0.129 0.000 2.397 495 K HA 0.525 4.844 4.320 -0.001 0.000 0.253 495 K C -1.064 175.642 176.600 0.177 0.000 0.932 495 K CA -0.613 55.755 56.287 0.134 0.000 0.795 495 K CB 2.142 34.789 32.500 0.244 0.000 1.159 495 K HN 0.660 nan 8.250 nan 0.000 0.424 496 T N -1.167 113.364 114.554 -0.037 0.000 2.900 496 T HA 0.681 5.031 4.350 -0.001 0.000 0.303 496 T C -1.274 173.150 174.700 -0.459 0.000 1.142 496 T CA -0.859 61.185 62.100 -0.094 0.000 1.007 496 T CB 0.688 69.532 68.868 -0.039 0.000 1.156 496 T HN 0.377 nan 8.240 nan 0.000 0.490 497 Y N 1.295 121.562 120.300 -0.055 0.000 2.504 497 Y HA 0.749 5.298 4.550 -0.001 0.000 0.344 497 Y C 0.023 175.772 175.900 -0.253 0.000 1.023 497 Y CA -1.165 56.958 58.100 0.038 0.000 1.020 497 Y CB 2.414 41.062 38.460 0.315 0.000 1.282 497 Y HN 1.095 nan 8.280 nan 0.000 0.454 498 M N 0.960 120.353 119.600 -0.345 0.000 2.880 498 M HA 0.743 5.223 4.480 -0.001 0.000 0.269 498 M C -1.869 173.890 176.300 -0.902 0.000 1.248 498 M CA -1.029 53.782 55.300 -0.815 0.000 0.821 498 M CB 2.703 35.075 32.600 -0.381 0.000 1.650 498 M HN 0.477 nan 8.290 nan 0.000 0.479 499 R N 1.310 121.186 120.500 -1.039 0.000 2.443 499 R HA 0.618 4.957 4.340 -0.001 0.000 0.287 499 R C -2.958 173.205 176.300 -0.229 0.000 1.425 499 R CA -1.332 54.395 56.100 -0.622 0.000 1.300 499 R CB 0.939 30.738 30.300 -0.835 0.000 1.129 499 R HN 0.391 nan 8.270 nan 0.000 0.577 500 P HA 0.168 nan 4.420 nan 0.000 0.276 500 P C -0.577 176.361 177.300 -0.603 0.000 1.252 500 P CA -0.429 62.481 63.100 -0.317 0.000 0.802 500 P CB 1.059 32.539 31.700 -0.366 0.000 1.035 501 S N 1.042 116.079 115.700 -1.105 0.000 2.608 501 S HA 0.193 4.662 4.470 -0.001 0.000 0.261 501 S C -1.713 172.149 174.600 -1.230 0.000 1.314 501 S CA -0.731 56.320 58.200 -1.915 0.000 0.992 501 S CB -0.643 61.590 63.200 -1.613 0.000 0.935 501 S HN 0.260 nan 8.310 nan 0.000 0.564 502 P HA -0.089 nan 4.420 nan 0.000 0.219 502 P C 0.533 177.518 177.300 -0.525 0.000 1.146 502 P CA 1.428 64.153 63.100 -0.626 0.000 0.808 502 P CB -0.156 31.329 31.700 -0.358 0.000 0.779 503 D N -2.447 117.694 120.400 -0.432 0.000 2.368 503 D HA 0.003 4.642 4.640 -0.001 0.000 0.218 503 D C 0.215 176.495 176.300 -0.033 0.000 1.112 503 D CA -0.724 53.184 54.000 -0.154 0.000 0.834 503 D CB -1.084 39.654 40.800 -0.103 0.000 0.953 503 D HN 0.109 nan 8.370 nan 0.000 0.505 504 F N 0.163 119.952 119.950 -0.268 0.000 3.006 504 F HA -0.303 4.224 4.527 -0.001 0.000 0.289 504 F C 1.661 177.343 175.800 -0.195 0.000 0.772 504 F CA 0.839 58.694 58.000 -0.242 0.000 1.162 504 F CB -2.343 36.530 39.000 -0.211 0.000 1.382 504 F HN 0.212 nan 8.300 nan 0.000 0.406 505 S N -1.045 114.589 115.700 -0.109 0.000 2.503 505 S HA 0.134 4.603 4.470 -0.001 0.000 0.217 505 S C 0.593 175.149 174.600 -0.074 0.000 0.999 505 S CA 0.506 58.665 58.200 -0.069 0.000 0.914 505 S CB 0.335 63.493 63.200 -0.070 0.000 0.782 505 S HN 0.572 nan 8.310 nan 0.000 0.520 506 K N 0.816 121.128 120.400 -0.147 0.000 2.466 506 K HA 0.748 5.067 4.320 -0.001 0.000 0.260 506 K C -1.131 175.420 176.600 -0.081 0.000 1.011 506 K CA -1.279 54.969 56.287 -0.065 0.000 0.871 506 K CB 1.597 34.093 32.500 -0.008 0.000 1.404 506 K HN 0.296 nan 8.250 nan 0.000 0.450 507 I N -3.042 117.564 120.570 0.060 0.000 2.730 507 I HA 0.568 4.737 4.170 -0.001 0.000 0.298 507 I C 0.280 176.479 176.117 0.137 0.000 1.089 507 I CA -1.067 60.273 61.300 0.068 0.000 1.041 507 I CB 2.401 40.402 38.000 0.002 0.000 1.235 507 I HN 0.786 nan 8.210 nan 0.000 0.423 508 A N 4.741 127.643 122.820 0.137 0.000 2.072 508 A HA 0.263 4.582 4.320 -0.001 0.000 0.216 508 A C 0.291 177.942 177.584 0.111 0.000 1.156 508 A CA 0.719 52.783 52.037 0.044 0.000 0.701 508 A CB -0.047 18.939 19.000 -0.023 0.000 0.816 508 A HN 0.929 nan 8.150 nan 0.000 0.458 509 W N -4.671 116.656 121.300 0.044 0.000 3.079 509 W HA 0.558 5.217 4.660 -0.001 0.000 0.329 509 W C -2.377 174.235 176.519 0.156 0.000 1.181 509 W CA -1.589 55.822 57.345 0.110 0.000 1.160 509 W CB 0.042 29.536 29.460 0.057 0.000 1.423 509 W HN 0.019 nan 8.180 nan 0.000 0.566 510 F N 2.591 122.769 119.950 0.379 0.000 2.608 510 F HA 0.708 5.234 4.527 -0.001 0.000 0.309 510 F C -1.908 174.180 175.800 0.480 0.000 1.103 510 F CA -1.000 57.072 58.000 0.120 0.000 0.954 510 F CB 1.945 40.512 39.000 -0.722 0.000 1.267 510 F HN 0.352 nan 8.300 nan 0.000 0.444 511 L N 6.910 128.247 121.223 0.190 0.000 2.410 511 L HA 0.806 5.145 4.340 -0.001 0.000 0.270 511 L C -1.987 175.017 176.870 0.223 0.000 0.983 511 L CA -0.778 54.276 54.840 0.355 0.000 0.822 511 L CB 1.768 44.096 42.059 0.448 0.000 1.285 511 L HN 0.506 nan 8.230 nan 0.000 0.409 512 V N 5.023 125.193 119.914 0.426 0.000 2.459 512 V HA 0.881 5.000 4.120 -0.001 0.000 0.295 512 V C -0.540 175.773 176.094 0.365 0.000 1.029 512 V CA 0.455 63.020 62.300 0.442 0.000 0.874 512 V CB 1.795 33.994 31.823 0.628 0.000 0.985 512 V HN 1.059 nan 8.190 nan 0.000 0.438 513 T N 2.506 117.262 114.554 0.337 0.000 2.792 513 T HA 0.321 4.670 4.350 -0.001 0.000 0.303 513 T C 0.808 175.616 174.700 0.180 0.000 1.310 513 T CA 0.209 62.446 62.100 0.228 0.000 1.007 513 T CB 1.760 70.754 68.868 0.210 0.000 1.335 513 T HN 1.030 nan 8.240 nan 0.000 0.504 514 S N 0.958 116.706 115.700 0.080 0.000 2.527 514 S HA 0.350 4.820 4.470 -0.001 0.000 0.222 514 S C 1.056 175.750 174.600 0.156 0.000 0.985 514 S CA 0.254 58.497 58.200 0.071 0.000 0.921 514 S CB -0.313 62.858 63.200 -0.048 0.000 0.772 514 S HN 1.040 nan 8.310 nan 0.000 0.529 515 A N 2.755 125.592 122.820 0.029 0.000 2.444 515 A HA 0.382 4.701 4.320 -0.001 0.000 0.273 515 A C 0.487 178.152 177.584 0.137 0.000 1.136 515 A CA -0.567 51.379 52.037 -0.151 0.000 0.799 515 A CB -0.052 18.448 19.000 -0.834 0.000 1.081 515 A HN 0.438 nan 8.150 nan 0.000 0.509 516 N N 0.714 119.446 118.700 0.053 0.000 2.366 516 N HA 0.156 4.895 4.740 -0.001 0.000 0.277 516 N C -0.319 175.300 175.510 0.182 0.000 1.275 516 N CA -0.449 52.698 53.050 0.160 0.000 0.964 516 N CB 0.371 38.852 38.487 -0.011 0.000 1.167 516 N HN 0.535 nan 8.380 nan 0.000 0.568 517 L N 1.292 122.443 121.223 -0.121 0.000 2.399 517 L HA 0.161 4.500 4.340 -0.001 0.000 0.257 517 L C -0.318 176.378 176.870 -0.290 0.000 1.236 517 L CA 0.188 54.828 54.840 -0.334 0.000 1.144 517 L CB -1.307 40.034 42.059 -1.197 0.000 1.379 517 L HN 0.507 nan 8.230 nan 0.000 0.414 518 S N 0.772 116.390 115.700 -0.136 0.000 2.564 518 S HA 0.475 4.944 4.470 -0.001 0.000 0.274 518 S C 0.633 175.006 174.600 -0.378 0.000 1.124 518 S CA -0.951 57.060 58.200 -0.315 0.000 0.869 518 S CB 1.540 64.595 63.200 -0.241 0.000 1.105 518 S HN 0.401 nan 8.310 nan 0.000 0.472 519 K N 0.956 120.929 120.400 -0.712 0.000 2.147 519 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 519 K C 2.288 178.787 176.600 -0.168 0.000 1.049 519 K CA 1.354 57.282 56.287 -0.597 0.000 0.936 519 K CB -0.547 31.526 32.500 -0.712 0.000 0.722 519 K HN 0.713 nan 8.250 nan 0.000 0.446 520 A N 1.672 124.385 122.820 -0.178 0.000 1.883 520 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 520 A C 2.379 179.915 177.584 -0.080 0.000 1.186 520 A CA 2.084 54.059 52.037 -0.104 0.000 0.624 520 A CB -0.681 18.255 19.000 -0.107 0.000 0.822 520 A HN 0.347 nan 8.150 nan 0.000 0.444 521 A N -2.345 120.407 122.820 -0.113 0.000 1.898 521 A HA 0.001 4.320 4.320 -0.001 0.000 0.214 521 A C 1.916 179.420 177.584 -0.133 0.000 1.183 521 A CA 1.106 53.029 52.037 -0.191 0.000 0.622 521 A CB -0.624 18.176 19.000 -0.333 0.000 0.824 521 A HN 0.727 nan 8.150 nan 0.000 0.444 522 W N -1.004 120.385 121.300 0.147 0.000 2.872 522 W HA 0.407 5.067 4.660 -0.001 0.000 0.266 522 W C 1.051 177.847 176.519 0.461 0.000 1.276 522 W CA 0.972 58.524 57.345 0.346 0.000 1.471 522 W CB 0.410 30.194 29.460 0.539 0.000 1.071 522 W HN 0.635 nan 8.180 nan 0.000 0.619 523 G N 0.748 109.882 108.800 0.557 0.000 2.697 523 G HA2 0.300 4.259 3.960 -0.001 0.000 0.686 523 G HA3 0.300 4.259 3.960 -0.001 0.000 0.686 523 G C -1.243 174.041 174.900 0.641 0.000 1.179 523 G CA -0.754 44.626 45.100 0.468 0.000 0.765 523 G HN 0.517 nan 8.290 nan 0.000 0.649 524 A N 1.731 124.786 122.820 0.392 0.000 2.374 524 A HA 0.826 5.146 4.320 -0.001 0.000 0.305 524 A C 0.120 177.865 177.584 0.268 0.000 1.053 524 A CA -0.634 51.661 52.037 0.429 0.000 0.726 524 A CB 1.226 20.322 19.000 0.160 0.000 1.229 524 A HN 1.413 nan 8.150 nan 0.000 0.431 525 L N 1.996 123.395 121.223 0.294 0.000 2.453 525 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 525 L C 0.611 177.537 176.870 0.093 0.000 1.182 525 L CA 0.535 55.458 54.840 0.138 0.000 0.858 525 L CB 0.489 42.641 42.059 0.156 0.000 1.120 525 L HN 0.814 nan 8.230 nan 0.000 0.474 526 E N 2.230 122.451 120.200 0.035 0.000 2.423 526 E HA 0.338 4.688 4.350 -0.001 0.000 0.269 526 E C -0.842 175.759 176.600 0.002 0.000 0.948 526 E CA -1.006 55.404 56.400 0.017 0.000 0.802 526 E CB 1.504 31.203 29.700 -0.003 0.000 1.339 526 E HN 0.286 nan 8.360 nan 0.000 0.445 527 K N 1.971 122.370 120.400 -0.002 0.000 3.257 527 K HA -0.292 4.027 4.320 -0.001 0.000 0.270 527 K C -0.575 176.025 176.600 -0.001 0.000 0.984 527 K CA 0.916 57.199 56.287 -0.007 0.000 0.739 527 K CB -1.693 30.796 32.500 -0.017 0.000 1.351 527 K HN 0.905 nan 8.250 nan 0.000 0.463 528 N N -0.577 118.128 118.700 0.008 0.000 2.727 528 N HA -0.239 4.500 4.740 -0.001 0.000 0.251 528 N C 0.584 176.104 175.510 0.018 0.000 1.040 528 N CA 0.856 53.914 53.050 0.013 0.000 0.712 528 N CB -0.909 37.583 38.487 0.008 0.000 0.912 528 N HN 0.906 nan 8.380 nan 0.000 0.545 529 G N -0.982 107.833 108.800 0.025 0.000 2.155 529 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.257 529 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.257 529 G C 0.656 175.554 174.900 -0.002 0.000 0.983 529 G CA 1.388 46.508 45.100 0.034 0.000 0.676 529 G HN 0.970 nan 8.290 nan 0.000 0.528 530 T N -3.478 111.064 114.554 -0.021 0.000 3.040 530 T HA 0.492 4.841 4.350 -0.001 0.000 0.250 530 T C 0.580 175.238 174.700 -0.071 0.000 1.058 530 T CA 1.003 63.080 62.100 -0.040 0.000 0.988 530 T CB 0.672 69.528 68.868 -0.021 0.000 0.993 530 T HN 0.695 nan 8.240 nan 0.000 0.519 531 Q N 0.597 120.351 119.800 -0.077 0.000 2.285 531 Q HA 0.584 4.924 4.340 -0.001 0.000 0.269 531 Q C -2.096 173.854 176.000 -0.083 0.000 1.030 531 Q CA -1.052 54.707 55.803 -0.074 0.000 0.788 531 Q CB 1.925 30.630 28.738 -0.055 0.000 1.266 531 Q HN 0.282 nan 8.270 nan 0.000 0.438 532 L N 4.610 125.787 121.223 -0.077 0.000 2.257 532 L HA 0.447 4.786 4.340 -0.001 0.000 0.290 532 L C -0.947 175.966 176.870 0.071 0.000 1.044 532 L CA -0.049 54.777 54.840 -0.022 0.000 0.810 532 L CB 1.346 43.353 42.059 -0.087 0.000 1.193 532 L HN 0.749 nan 8.230 nan 0.000 0.425 533 M N 6.802 126.434 119.600 0.052 0.000 2.113 533 M HA 0.435 4.914 4.480 -0.001 0.000 0.352 533 M C -1.255 175.086 176.300 0.069 0.000 1.170 533 M CA -0.221 55.083 55.300 0.007 0.000 1.053 533 M CB 0.716 33.300 32.600 -0.027 0.000 1.601 533 M HN 0.533 nan 8.290 nan 0.000 0.459 534 I N 5.109 125.714 120.570 0.058 0.000 2.509 534 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 534 I C 0.881 176.971 176.117 -0.045 0.000 1.020 534 I CA -0.532 60.803 61.300 0.058 0.000 1.088 534 I CB 2.144 40.229 38.000 0.140 0.000 1.267 534 I HN 0.713 nan 8.210 nan 0.000 0.430 535 R N 1.873 122.340 120.500 -0.055 0.000 2.237 535 R HA 0.257 4.597 4.340 -0.001 0.000 0.195 535 R C 0.123 176.356 176.300 -0.113 0.000 0.956 535 R CA 0.274 56.333 56.100 -0.069 0.000 1.029 535 R CB 0.446 30.734 30.300 -0.020 0.000 0.972 535 R HN 0.521 nan 8.270 nan 0.000 0.493 536 S N -0.604 115.013 115.700 -0.139 0.000 2.634 536 S HA 0.443 4.913 4.470 -0.001 0.000 0.296 536 S C -1.258 173.210 174.600 -0.221 0.000 1.104 536 S CA -0.687 57.438 58.200 -0.125 0.000 0.920 536 S CB 1.227 64.379 63.200 -0.080 0.000 1.111 536 S HN 0.023 nan 8.310 nan 0.000 0.493 537 Y N 1.588 121.848 120.300 -0.066 0.000 2.327 537 Y HA 0.480 5.029 4.550 -0.001 0.000 0.336 537 Y C 0.881 176.753 175.900 -0.046 0.000 1.035 537 Y CA -0.154 57.914 58.100 -0.054 0.000 1.165 537 Y CB 0.726 39.151 38.460 -0.058 0.000 1.181 537 Y HN 0.444 nan 8.280 nan 0.000 0.494 538 E N 2.703 122.964 120.200 0.101 0.000 2.416 538 E HA 0.625 4.974 4.350 -0.001 0.000 0.273 538 E C -1.784 174.774 176.600 -0.070 0.000 0.935 538 E CA -1.057 55.338 56.400 -0.008 0.000 0.784 538 E CB 3.242 32.860 29.700 -0.137 0.000 1.301 538 E HN 0.408 nan 8.360 nan 0.000 0.454 539 L N -0.052 121.097 121.223 -0.123 0.000 2.513 539 L HA 0.730 5.069 4.340 -0.001 0.000 0.261 539 L C -0.764 176.053 176.870 -0.088 0.000 0.945 539 L CA -0.039 54.683 54.840 -0.197 0.000 0.848 539 L CB 2.134 43.983 42.059 -0.349 0.000 1.334 539 L HN 0.666 nan 8.230 nan 0.000 0.407 540 G N 1.819 110.581 108.800 -0.063 0.000 2.682 540 G HA2 0.685 4.644 3.960 -0.001 0.000 0.290 540 G HA3 0.685 4.644 3.960 -0.001 0.000 0.290 540 G C -1.773 173.119 174.900 -0.013 0.000 1.425 540 G CA -0.080 45.037 45.100 0.030 0.000 0.807 540 G HN 1.066 nan 8.290 nan 0.000 0.482 541 V N -1.797 118.107 119.914 -0.018 0.000 2.656 541 V HA 0.834 4.954 4.120 -0.001 0.000 0.307 541 V C -0.940 175.022 176.094 -0.221 0.000 1.051 541 V CA -1.137 61.024 62.300 -0.232 0.000 0.893 541 V CB 1.424 32.859 31.823 -0.645 0.000 0.999 541 V HN 0.855 nan 8.190 nan 0.000 0.426 542 L N 5.053 126.161 121.223 -0.192 0.000 2.282 542 L HA 0.718 5.057 4.340 -0.001 0.000 0.288 542 L C -0.958 175.868 176.870 -0.074 0.000 1.033 542 L CA -0.180 54.643 54.840 -0.028 0.000 0.807 542 L CB 1.011 43.081 42.059 0.020 0.000 1.209 542 L HN 0.633 nan 8.230 nan 0.000 0.423 543 F N 6.250 126.399 119.950 0.331 0.000 2.371 543 F HA 0.477 5.003 4.527 -0.001 0.000 0.363 543 F C -0.166 175.967 175.800 0.555 0.000 1.122 543 F CA -0.338 57.929 58.000 0.445 0.000 1.129 543 F CB 0.711 39.934 39.000 0.372 0.000 1.173 543 F HN 0.232 nan 8.300 nan 0.000 0.489 544 L N 5.918 127.524 121.223 0.639 0.000 2.322 544 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 544 L C -1.662 175.408 176.870 0.333 0.000 1.014 544 L CA -1.894 53.187 54.840 0.401 0.000 0.815 544 L CB 2.255 44.450 42.059 0.227 0.000 1.247 544 L HN 0.297 nan 8.230 nan 0.000 0.421 545 P HA -0.212 nan 4.420 nan 0.000 0.216 545 P C 1.553 178.880 177.300 0.045 0.000 1.150 545 P CA 1.419 64.324 63.100 -0.325 0.000 0.843 545 P CB 0.248 31.621 31.700 -0.545 0.000 0.787 546 S N -0.637 115.101 115.700 0.062 0.000 2.399 546 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 546 S C 2.038 176.717 174.600 0.131 0.000 1.022 546 S CA 1.116 59.370 58.200 0.089 0.000 0.983 546 S CB -1.389 61.865 63.200 0.089 0.000 0.803 546 S HN 0.129 nan 8.310 nan 0.000 0.480 547 A N 1.102 124.042 122.820 0.200 0.000 2.172 547 A HA 0.335 4.654 4.320 -0.001 0.000 0.216 547 A C 1.894 179.572 177.584 0.156 0.000 1.154 547 A CA 0.755 52.893 52.037 0.169 0.000 0.701 547 A CB -0.510 18.608 19.000 0.196 0.000 0.789 547 A HN 0.601 nan 8.150 nan 0.000 0.465 548 L N -1.729 119.620 121.223 0.211 0.000 2.857 548 L HA 0.297 4.636 4.340 -0.001 0.000 0.249 548 L C 1.390 178.336 176.870 0.127 0.000 1.172 548 L CA 0.371 55.316 54.840 0.176 0.000 0.980 548 L CB 0.032 42.251 42.059 0.267 0.000 1.299 548 L HN 0.482 nan 8.230 nan 0.000 0.535 549 G N 1.018 109.881 108.800 0.105 0.000 2.143 549 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 549 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 549 G C 0.031 174.971 174.900 0.067 0.000 0.991 549 G CA 0.251 45.395 45.100 0.072 0.000 0.689 549 G HN 0.264 nan 8.290 nan 0.000 0.522 550 L N -0.973 120.296 121.223 0.077 0.000 2.331 550 L HA 0.620 4.959 4.340 -0.001 0.000 0.268 550 L C 0.891 177.752 176.870 -0.015 0.000 1.015 550 L CA -1.089 53.781 54.840 0.049 0.000 0.807 550 L CB 0.930 43.049 42.059 0.099 0.000 1.293 550 L HN -0.108 nan 8.230 nan 0.000 0.451 551 D N -0.838 119.544 120.400 -0.030 0.000 2.380 551 D HA 0.070 4.709 4.640 -0.001 0.000 0.212 551 D C 0.205 176.439 176.300 -0.110 0.000 1.021 551 D CA 0.654 54.619 54.000 -0.059 0.000 0.884 551 D CB 0.842 41.625 40.800 -0.028 0.000 1.001 551 D HN 0.550 nan 8.370 nan 0.000 0.506 552 S N -0.967 114.666 115.700 -0.112 0.000 2.596 552 S HA 0.574 5.044 4.470 -0.001 0.000 0.270 552 S C -1.068 173.447 174.600 -0.141 0.000 1.155 552 S CA -0.941 57.175 58.200 -0.141 0.000 0.827 552 S CB 1.159 64.405 63.200 0.076 0.000 1.130 552 S HN -0.062 nan 8.310 nan 0.000 0.467 553 F N 1.312 121.340 119.950 0.130 0.000 2.443 553 F HA 0.543 5.069 4.527 -0.001 0.000 0.335 553 F C 0.679 176.522 175.800 0.071 0.000 1.104 553 F CA -0.987 57.087 58.000 0.122 0.000 1.013 553 F CB 1.549 40.606 39.000 0.095 0.000 1.136 553 F HN 0.618 nan 8.300 nan 0.000 0.470 554 K N 2.228 122.786 120.400 0.263 0.000 2.401 554 K HA 0.285 4.604 4.320 -0.001 0.000 0.278 554 K C -0.762 175.901 176.600 0.104 0.000 1.018 554 K CA -0.364 56.003 56.287 0.134 0.000 0.981 554 K CB 0.823 33.381 32.500 0.097 0.000 0.933 554 K HN 0.486 nan 8.250 nan 0.000 0.477 555 V N 5.372 125.313 119.914 0.044 0.000 2.508 555 V HA 0.031 4.150 4.120 -0.001 0.000 0.281 555 V C 0.516 176.592 176.094 -0.030 0.000 1.041 555 V CA -0.204 62.099 62.300 0.005 0.000 1.016 555 V CB 0.874 32.692 31.823 -0.008 0.000 0.984 555 V HN 0.726 nan 8.190 nan 0.000 0.478 556 K N 4.254 124.605 120.400 -0.081 0.000 2.378 556 K HA 0.234 4.554 4.320 -0.001 0.000 0.288 556 K C 1.280 177.828 176.600 -0.086 0.000 1.057 556 K CA 0.487 56.708 56.287 -0.109 0.000 0.971 556 K CB 1.107 33.480 32.500 -0.213 0.000 0.975 556 K HN 0.853 nan 8.250 nan 0.000 0.475 557 Q N 2.998 122.765 119.800 -0.055 0.000 2.119 557 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 557 Q C 0.967 176.954 176.000 -0.022 0.000 0.972 557 Q CA 2.163 57.944 55.803 -0.037 0.000 0.847 557 Q CB -0.530 28.193 28.738 -0.024 0.000 0.903 557 Q HN 0.710 nan 8.270 nan 0.000 0.433 558 K N -0.294 120.096 120.400 -0.016 0.000 2.450 558 K HA 0.625 4.945 4.320 -0.001 0.000 0.257 558 K C 0.097 176.703 176.600 0.011 0.000 0.953 558 K CA -0.289 56.018 56.287 0.034 0.000 0.844 558 K CB 0.472 33.008 32.500 0.060 0.000 1.103 558 K HN 0.412 nan 8.250 nan 0.000 0.429 559 F N 1.562 121.422 119.950 -0.150 0.000 2.161 559 F HA 0.121 4.648 4.527 -0.001 0.000 0.300 559 F C 0.111 175.635 175.800 -0.459 0.000 1.089 559 F CA 1.334 59.108 58.000 -0.377 0.000 1.282 559 F CB 0.012 38.686 39.000 -0.542 0.000 1.010 559 F HN 0.550 nan 8.300 nan 0.000 0.485 570 F N 5.575 125.288 119.950 -0.396 0.000 2.410 570 F HA 0.581 5.107 4.527 -0.001 0.000 0.348 570 F C -1.897 173.505 175.800 -0.663 0.000 1.106 570 F CA -2.219 55.231 58.000 -0.916 0.000 1.163 570 F CB 1.700 40.030 39.000 -1.116 0.000 1.129 570 F HN 0.379 nan 8.300 nan 0.000 0.516 571 P HA 0.058 nan 4.420 nan 0.000 0.247 571 P C -0.714 176.379 177.300 -0.345 0.000 1.756 571 P CA 0.080 62.690 63.100 -0.817 0.000 1.117 571 P CB 0.372 31.343 31.700 -1.214 0.000 1.869 572 V N 6.777 126.608 119.914 -0.138 0.000 2.485 572 V HA 0.032 4.151 4.120 -0.001 0.000 0.287 572 V C -0.760 175.303 176.094 -0.052 0.000 1.022 572 V CA -0.685 61.544 62.300 -0.119 0.000 1.067 572 V CB 0.649 32.370 31.823 -0.169 0.000 0.967 572 V HN 0.384 nan 8.190 nan 0.000 0.479 573 P HA 0.051 nan 4.420 nan 0.000 0.241 573 P C -0.355 176.786 177.300 -0.265 0.000 1.191 573 P CA 0.738 63.685 63.100 -0.255 0.000 0.771 573 P CB 0.083 31.745 31.700 -0.064 0.000 0.929 574 Y N -2.486 117.735 120.300 -0.133 0.000 2.662 574 Y HA 0.681 5.230 4.550 -0.001 0.000 0.335 574 Y C -0.144 175.589 175.900 -0.279 0.000 1.066 574 Y CA -1.862 56.012 58.100 -0.377 0.000 1.116 574 Y CB -0.049 38.032 38.460 -0.632 0.000 1.308 574 Y HN -0.381 nan 8.280 nan 0.000 0.502 575 D N 1.242 121.574 120.400 -0.114 0.000 2.313 575 D HA 0.452 5.092 4.640 -0.001 0.000 0.247 575 D C -0.672 175.551 176.300 -0.129 0.000 1.094 575 D CA 0.079 53.995 54.000 -0.140 0.000 0.925 575 D CB 1.508 42.198 40.800 -0.183 0.000 1.188 575 D HN 0.498 nan 8.370 nan 0.000 0.430 576 L N 1.873 122.982 121.223 -0.191 0.000 2.370 576 L HA 0.434 4.773 4.340 -0.001 0.000 0.266 576 L C -2.001 174.639 176.870 -0.384 0.000 1.002 576 L CA -1.749 52.877 54.840 -0.356 0.000 0.818 576 L CB 1.834 43.737 42.059 -0.260 0.000 1.325 576 L HN 0.212 nan 8.230 nan 0.000 0.418 577 P HA 0.315 nan 4.420 nan 0.000 0.274 577 P C -2.721 174.217 177.300 -0.603 0.000 1.246 577 P CA -1.299 61.111 63.100 -1.150 0.000 0.795 577 P CB -0.223 30.821 31.700 -1.093 0.000 1.006 578 P HA 0.183 nan 4.420 nan 0.000 0.271 578 P C -0.331 176.995 177.300 0.043 0.000 1.218 578 P CA 0.081 63.032 63.100 -0.248 0.000 0.780 578 P CB 0.448 31.958 31.700 -0.317 0.000 0.901 579 E N 2.264 122.550 120.200 0.144 0.000 2.146 579 E HA 0.248 4.597 4.350 -0.001 0.000 0.282 579 E C -0.666 176.123 176.600 0.315 0.000 0.989 579 E CA -0.947 55.578 56.400 0.209 0.000 0.799 579 E CB 0.515 30.263 29.700 0.080 0.000 1.088 579 E HN 0.255 nan 8.360 nan 0.000 0.397 580 L N 5.472 126.832 121.223 0.229 0.000 2.485 580 L HA 0.040 4.379 4.340 -0.001 0.000 0.275 580 L C -0.664 176.266 176.870 0.101 0.000 1.207 580 L CA 0.089 54.852 54.840 -0.128 0.000 0.855 580 L CB 0.073 42.059 42.059 -0.121 0.000 1.114 580 L HN 0.507 nan 8.230 nan 0.000 0.485 581 Y N 3.344 123.592 120.300 -0.087 0.000 2.903 581 Y HA 0.182 4.732 4.550 -0.001 0.000 0.338 581 Y C 1.154 177.054 175.900 0.000 0.000 1.265 581 Y CA 0.249 58.353 58.100 0.008 0.000 1.532 581 Y CB -0.184 38.310 38.460 0.057 0.000 1.293 581 Y HN 0.752 nan 8.280 nan 0.000 0.609 582 G N 1.355 110.229 108.800 0.123 0.000 2.616 582 G HA2 0.207 4.166 3.960 -0.001 0.000 0.268 582 G HA3 0.207 4.166 3.960 -0.001 0.000 0.268 582 G C 0.878 175.823 174.900 0.076 0.000 1.213 582 G CA -0.180 44.962 45.100 0.070 0.000 0.926 582 G HN 0.667 nan 8.290 nan 0.000 0.523 583 S N 0.024 115.757 115.700 0.054 0.000 2.383 583 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 583 S C 2.202 176.833 174.600 0.051 0.000 1.030 583 S CA 1.637 59.868 58.200 0.053 0.000 1.002 583 S CB -0.107 63.115 63.200 0.038 0.000 0.829 583 S HN 0.763 nan 8.310 nan 0.000 0.467 584 K N 0.964 121.385 120.400 0.036 0.000 2.404 584 K HA 0.116 4.435 4.320 -0.001 0.000 0.194 584 K C -0.696 175.913 176.600 0.015 0.000 1.023 584 K CA 0.204 56.509 56.287 0.030 0.000 1.094 584 K CB 0.013 32.527 32.500 0.024 0.000 0.841 584 K HN 0.140 nan 8.250 nan 0.000 0.523 585 D N 2.202 122.597 120.400 -0.009 0.000 2.341 585 D HA 0.205 4.844 4.640 -0.001 0.000 0.245 585 D C -0.385 175.886 176.300 -0.047 0.000 1.106 585 D CA 0.080 54.010 54.000 -0.117 0.000 0.905 585 D CB 1.097 41.711 40.800 -0.311 0.000 1.202 585 D HN 0.079 nan 8.370 nan 0.000 0.426 586 R N 1.239 121.687 120.500 -0.086 0.000 2.795 586 R HA 0.403 4.743 4.340 -0.001 0.000 0.275 586 R C -2.441 173.949 176.300 0.150 0.000 0.981 586 R CA -1.668 54.481 56.100 0.082 0.000 0.917 586 R CB 2.438 32.799 30.300 0.102 0.000 1.202 586 R HN 0.241 nan 8.270 nan 0.000 0.469 587 P HA -0.106 nan 4.420 nan 0.000 0.271 587 P C -0.527 177.078 177.300 0.509 0.000 1.216 587 P CA -0.176 63.327 63.100 0.672 0.000 0.776 587 P CB 0.653 32.699 31.700 0.577 0.000 0.881 588 W N 5.670 127.229 121.300 0.432 0.000 2.347 588 W HA 0.156 4.815 4.660 -0.001 0.000 0.333 588 W C -1.411 175.388 176.519 0.467 0.000 1.383 588 W CA 0.269 57.775 57.345 0.268 0.000 1.283 588 W CB 0.036 29.528 29.460 0.054 0.000 1.253 588 W HN 0.269 nan 8.180 nan 0.000 0.563 589 I N 9.601 129.856 120.570 -0.525 0.000 2.447 589 I HA 0.062 4.231 4.170 -0.001 0.000 0.287 589 I C 0.658 176.495 176.117 -0.467 0.000 1.023 589 I CA -0.794 60.333 61.300 -0.288 0.000 1.083 589 I CB 1.293 39.199 38.000 -0.157 0.000 1.245 589 I HN 0.600 nan 8.210 nan 0.000 0.434 590 W N 6.622 127.731 121.300 -0.319 0.000 2.770 590 W HA 0.040 4.699 4.660 -0.001 0.000 0.256 590 W C 0.658 177.343 176.519 0.278 0.000 1.291 590 W CA 0.477 57.837 57.345 0.025 0.000 1.396 590 W CB -0.988 28.772 29.460 0.499 0.000 1.114 590 W HN 0.593 nan 8.180 nan 0.000 0.637 591 N N 1.884 120.671 118.700 0.146 0.000 2.328 591 N HA 0.140 4.880 4.740 -0.001 0.000 0.247 591 N C -0.051 175.394 175.510 -0.109 0.000 1.165 591 N CA -0.157 52.830 53.050 -0.104 0.000 0.873 591 N CB -0.853 37.518 38.487 -0.193 0.000 1.125 591 N HN 0.448 nan 8.380 nan 0.000 0.513 592 I N -4.043 116.439 120.570 -0.147 0.000 2.892 592 I HA 0.748 4.918 4.170 -0.001 0.000 0.306 592 I C -2.979 172.862 176.117 -0.461 0.000 1.078 592 I CA -2.776 58.345 61.300 -0.299 0.000 1.032 592 I CB 2.402 40.200 38.000 -0.338 0.000 1.229 592 I HN -0.325 nan 8.210 nan 0.000 0.435 593 P HA 0.301 nan 4.420 nan 0.000 0.278 593 P C -1.751 175.160 177.300 -0.649 0.000 1.238 593 P CA 0.059 62.931 63.100 -0.381 0.000 0.794 593 P CB 0.217 31.778 31.700 -0.232 0.000 0.955 594 Y N 0.710 121.006 120.300 -0.008 0.000 2.376 594 Y HA 0.331 4.881 4.550 -0.001 0.000 0.326 594 Y C 0.946 176.828 175.900 -0.030 0.000 0.970 594 Y CA -0.576 57.489 58.100 -0.060 0.000 1.248 594 Y CB 1.444 39.778 38.460 -0.210 0.000 1.117 594 Y HN 0.133 nan 8.280 nan 0.000 0.476 595 V N -1.428 118.563 119.914 0.129 0.000 3.398 595 V HA 0.320 4.439 4.120 -0.001 0.000 0.298 595 V C 1.138 177.314 176.094 0.136 0.000 1.496 595 V CA -0.182 62.187 62.300 0.115 0.000 1.044 595 V CB 0.606 32.458 31.823 0.047 0.000 0.880 595 V HN 0.372 nan 8.190 nan 0.000 0.443 596 K N 2.264 122.764 120.400 0.165 0.000 2.116 596 K HA 0.497 4.817 4.320 -0.001 0.000 0.203 596 K C 0.849 177.538 176.600 0.150 0.000 1.052 596 K CA 1.335 57.706 56.287 0.140 0.000 0.952 596 K CB 0.128 32.709 32.500 0.134 0.000 0.729 596 K HN 0.762 nan 8.250 nan 0.000 0.446 597 A N 1.483 124.429 122.820 0.210 0.000 2.486 597 A HA 0.557 4.876 4.320 -0.001 0.000 0.300 597 A C -2.778 174.964 177.584 0.264 0.000 1.048 597 A CA -1.415 50.733 52.037 0.185 0.000 0.696 597 A CB 1.685 20.766 19.000 0.135 0.000 1.278 597 A HN -0.133 nan 8.150 nan 0.000 0.405 598 P HA 0.352 nan 4.420 nan 0.000 0.276 598 P C -0.990 176.343 177.300 0.056 0.000 1.244 598 P CA -0.014 63.211 63.100 0.208 0.000 0.801 598 P CB 0.889 32.675 31.700 0.142 0.000 1.006 599 D N -0.765 119.619 120.400 -0.026 0.000 2.478 599 D HA 0.042 4.681 4.640 -0.001 0.000 0.274 599 D C 0.986 177.247 176.300 -0.065 0.000 1.234 599 D CA -0.264 53.575 54.000 -0.268 0.000 1.069 599 D CB -0.938 39.519 40.800 -0.572 0.000 1.113 599 D HN 0.351 nan 8.370 nan 0.000 0.571 600 T N -3.865 110.661 114.554 -0.048 0.000 3.098 600 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 600 T C 1.056 175.749 174.700 -0.012 0.000 1.145 600 T CA 0.891 62.979 62.100 -0.019 0.000 1.092 600 T CB -0.586 68.266 68.868 -0.028 0.000 0.908 600 T HN 0.483 nan 8.240 nan 0.000 0.526 601 H N 0.327 119.383 119.070 -0.023 0.000 2.586 601 H HA 0.370 4.925 4.556 -0.001 0.000 0.273 601 H C 1.828 177.181 175.328 0.041 0.000 0.997 601 H CA 0.038 56.097 56.048 0.019 0.000 1.177 601 H CB 0.507 30.294 29.762 0.042 0.000 1.471 601 H HN 0.570 nan 8.280 nan 0.000 0.538 602 G N 1.550 110.431 108.800 0.135 0.000 2.141 602 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 602 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 602 G C -0.142 174.851 174.900 0.154 0.000 0.984 602 G CA -0.226 44.942 45.100 0.114 0.000 0.660 602 G HN 0.285 nan 8.290 nan 0.000 0.525 603 N N -0.070 118.755 118.700 0.209 0.000 2.404 603 N HA 0.767 5.506 4.740 -0.001 0.000 0.297 603 N C 0.457 176.217 175.510 0.416 0.000 1.163 603 N CA -0.470 52.740 53.050 0.267 0.000 0.864 603 N CB 1.000 39.649 38.487 0.271 0.000 1.247 603 N HN 0.050 nan 8.380 nan 0.000 0.510 604 M N -0.120 119.695 119.600 0.359 0.000 2.679 604 M HA 0.378 4.857 4.480 -0.001 0.000 0.287 604 M C -0.295 176.202 176.300 0.329 0.000 1.202 604 M CA -0.528 54.991 55.300 0.365 0.000 0.911 604 M CB 1.238 33.958 32.600 0.200 0.000 1.556 604 M HN 0.494 nan 8.290 nan 0.000 0.511 605 W N 1.609 122.817 121.300 -0.153 0.000 2.499 605 W HA 0.612 5.271 4.660 -0.001 0.000 0.320 605 W C -2.162 174.301 176.519 -0.093 0.000 1.010 605 W CA -0.528 56.740 57.345 -0.128 0.000 1.267 605 W CB 1.221 30.523 29.460 -0.264 0.000 1.316 605 W HN 0.252 nan 8.180 nan 0.000 0.431 606 V N 8.247 127.919 119.914 -0.404 0.000 2.380 606 V HA 0.216 4.336 4.120 -0.001 0.000 0.272 606 V C -1.291 174.484 176.094 -0.532 0.000 1.011 606 V CA -1.032 61.045 62.300 -0.373 0.000 0.826 606 V CB 0.728 32.428 31.823 -0.206 0.000 1.040 606 V HN 0.478 nan 8.190 nan 0.000 0.441 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.772 63.100 -0.546 0.000 0.800 607 P CB 0.000 31.424 31.700 -0.459 0.000 0.726