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 1rh0_1_A 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 HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS 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 0.000 175.402 175.510 -0.180 0.000 1.280 162 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 162 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 163 P HA 0.068 nan 4.420 nan 0.000 0.225 163 P C 1.016 178.158 177.300 -0.263 0.000 1.156 163 P CA 0.655 63.530 63.100 -0.375 0.000 0.787 163 P CB 0.120 31.461 31.700 -0.599 0.000 0.802 164 F N 0.146 120.116 119.950 0.032 0.000 2.219 164 F HA 0.060 4.586 4.527 -0.002 0.000 0.294 164 F C 1.375 177.370 175.800 0.324 0.000 1.086 164 F CA 0.448 58.517 58.000 0.116 0.000 1.330 164 F CB -1.259 37.536 39.000 -0.343 0.000 1.047 164 F HN -0.163 nan 8.300 nan 0.000 0.495 165 Q N -0.433 119.498 119.800 0.218 0.000 2.453 165 Q HA -0.266 4.073 4.340 -0.002 0.000 0.294 165 Q C -0.533 175.620 176.000 0.256 0.000 1.295 165 Q CA 0.687 56.585 55.803 0.158 0.000 0.853 165 Q CB -2.482 26.380 28.738 0.207 0.000 1.193 165 Q HN 0.510 nan 8.270 nan 0.000 0.461 166 F N 0.702 120.577 119.950 -0.125 0.000 2.404 166 F HA 0.500 5.026 4.527 -0.002 0.000 0.354 166 F C -0.457 175.158 175.800 -0.308 0.000 1.122 166 F CA -0.755 57.250 58.000 0.008 0.000 1.080 166 F CB 0.683 39.583 39.000 -0.167 0.000 1.131 166 F HN -0.031 nan 8.300 nan 0.000 0.471 167 Y N 5.373 125.401 120.300 -0.453 0.000 2.536 167 Y HA 0.569 5.117 4.550 -0.002 0.000 0.347 167 Y C -0.616 175.001 175.900 -0.472 0.000 1.000 167 Y CA -1.163 56.730 58.100 -0.346 0.000 1.051 167 Y CB 1.575 39.984 38.460 -0.085 0.000 1.259 167 Y HN 0.392 nan 8.280 nan 0.000 0.468 168 L N 1.790 122.963 121.223 -0.084 0.000 2.379 168 L HA 0.491 4.830 4.340 -0.002 0.000 0.269 168 L C 0.384 177.268 176.870 0.023 0.000 1.084 168 L CA -0.980 53.805 54.840 -0.092 0.000 0.802 168 L CB 1.377 43.330 42.059 -0.178 0.000 1.175 168 L HN 0.754 nan 8.230 nan 0.000 0.448 169 T N -0.596 113.957 114.554 -0.002 0.000 2.860 169 T HA 0.200 4.549 4.350 -0.002 0.000 0.299 169 T C 0.352 175.111 174.700 0.099 0.000 1.045 169 T CA -0.711 61.428 62.100 0.064 0.000 1.071 169 T CB 0.668 69.521 68.868 -0.026 0.000 0.985 169 T HN 0.473 nan 8.240 nan 0.000 0.537 170 R N 0.532 121.144 120.500 0.186 0.000 2.623 170 R HA 0.344 4.682 4.340 -0.002 0.000 0.271 170 R C -0.827 175.545 176.300 0.121 0.000 1.043 170 R CA -0.152 56.047 56.100 0.166 0.000 1.083 170 R CB 0.258 30.690 30.300 0.220 0.000 0.974 170 R HN 0.520 nan 8.270 nan 0.000 0.436 171 V N 2.987 122.935 119.914 0.057 0.000 2.409 171 V HA 0.142 4.260 4.120 -0.002 0.000 0.291 171 V C -0.202 175.867 176.094 -0.042 0.000 1.020 171 V CA -0.598 61.693 62.300 -0.015 0.000 0.848 171 V CB 1.885 33.687 31.823 -0.035 0.000 0.990 171 V HN 0.792 nan 8.190 nan 0.000 0.430 172 S N 3.382 118.992 115.700 -0.149 0.000 2.510 172 S HA 0.479 4.948 4.470 -0.002 0.000 0.279 172 S C 1.133 175.661 174.600 -0.119 0.000 1.284 172 S CA 0.660 58.775 58.200 -0.142 0.000 1.059 172 S CB 0.821 63.858 63.200 -0.273 0.000 0.901 172 S HN 1.542 nan 8.310 nan 0.000 0.491 173 G N 1.288 110.072 108.800 -0.026 0.000 2.144 173 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.218 173 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.218 173 G C 0.073 174.981 174.900 0.012 0.000 0.988 173 G CA -0.038 45.060 45.100 -0.002 0.000 0.659 173 G HN 1.258 nan 8.290 nan 0.000 0.522 174 V N -2.659 117.274 119.914 0.031 0.000 2.975 174 V HA 0.839 4.958 4.120 -0.002 0.000 0.318 174 V C 0.669 176.838 176.094 0.124 0.000 1.077 174 V CA -1.534 60.820 62.300 0.090 0.000 1.000 174 V CB 1.325 33.210 31.823 0.103 0.000 1.066 174 V HN 0.296 nan 8.190 nan 0.000 0.452 175 K N 2.772 123.283 120.400 0.184 0.000 2.414 175 K HA 0.218 4.536 4.320 -0.002 0.000 0.272 175 K C -1.659 174.972 176.600 0.051 0.000 0.993 175 K CA -0.665 55.674 56.287 0.086 0.000 0.964 175 K CB 0.413 32.931 32.500 0.030 0.000 0.925 175 K HN 0.595 nan 8.250 nan 0.000 0.487 176 P HA -0.227 nan 4.420 nan 0.000 0.222 176 P C 0.562 177.841 177.300 -0.035 0.000 1.147 176 P CA 1.360 64.461 63.100 0.002 0.000 0.790 176 P CB 0.109 31.805 31.700 -0.007 0.000 0.780 177 K N -0.941 119.374 120.400 -0.141 0.000 2.211 177 K HA -0.167 4.151 4.320 -0.002 0.000 0.204 177 K C 1.393 177.892 176.600 -0.167 0.000 1.047 177 K CA 1.412 57.570 56.287 -0.215 0.000 0.935 177 K CB -1.034 31.242 32.500 -0.374 0.000 0.728 177 K HN 0.083 nan 8.250 nan 0.000 0.452 178 Y N 0.882 121.198 120.300 0.027 0.000 2.511 178 Y HA 0.135 4.683 4.550 -0.002 0.000 0.279 178 Y C 1.049 176.974 175.900 0.041 0.000 1.157 178 Y CA 0.023 58.142 58.100 0.032 0.000 1.300 178 Y CB 0.127 38.593 38.460 0.009 0.000 1.052 178 Y HN 0.194 nan 8.280 nan 0.000 0.529 179 N N -1.176 117.621 118.700 0.161 0.000 2.205 179 N HA -0.014 4.725 4.740 -0.002 0.000 0.201 179 N C 1.663 177.239 175.510 0.110 0.000 1.128 179 N CA 0.695 53.821 53.050 0.126 0.000 0.867 179 N CB 0.145 38.690 38.487 0.096 0.000 0.996 179 N HN 0.250 nan 8.380 nan 0.000 0.503 180 S N -0.158 115.598 115.700 0.094 0.000 2.351 180 S HA -0.110 4.359 4.470 -0.002 0.000 0.220 180 S C 1.795 176.456 174.600 0.101 0.000 1.035 180 S CA 1.353 59.596 58.200 0.071 0.000 1.031 180 S CB -0.926 62.298 63.200 0.040 0.000 0.928 180 S HN 0.271 nan 8.310 nan 0.000 0.433 181 G N 1.122 110.007 108.800 0.142 0.000 3.440 181 G HA2 0.586 4.544 3.960 -0.002 0.000 0.263 181 G HA3 0.586 4.544 3.960 -0.002 0.000 0.263 181 G C 0.047 175.107 174.900 0.267 0.000 1.236 181 G CA 0.117 45.333 45.100 0.192 0.000 0.927 181 G HN 0.793 nan 8.290 nan 0.000 0.530 182 A N -0.015 122.923 122.820 0.197 0.000 2.311 182 A HA 0.877 5.195 4.320 -0.002 0.000 0.334 182 A C -0.684 176.980 177.584 0.133 0.000 1.139 182 A CA -0.568 51.578 52.037 0.182 0.000 0.830 182 A CB 1.241 20.326 19.000 0.143 0.000 1.234 182 A HN 0.239 nan 8.150 nan 0.000 0.483 183 L N 0.865 122.158 121.223 0.117 0.000 2.386 183 L HA 0.424 4.763 4.340 -0.002 0.000 0.271 183 L C -0.423 176.562 176.870 0.192 0.000 0.993 183 L CA -0.656 54.231 54.840 0.079 0.000 0.819 183 L CB 2.071 44.094 42.059 -0.061 0.000 1.294 183 L HN 0.968 nan 8.230 nan 0.000 0.414 184 H N 1.231 120.342 119.070 0.068 0.000 2.496 184 H HA 0.284 4.839 4.556 -0.002 0.000 0.342 184 H C 0.780 176.046 175.328 -0.103 0.000 1.170 184 H CA -0.226 55.884 56.048 0.102 0.000 1.274 184 H CB 1.721 31.509 29.762 0.044 0.000 1.538 184 H HN 0.632 nan 8.280 nan 0.000 0.542 185 I N 2.248 122.303 120.570 -0.857 0.000 2.194 185 I HA -0.282 3.887 4.170 -0.002 0.000 0.246 185 I C 1.703 177.480 176.117 -0.566 0.000 1.093 185 I CA 1.550 62.251 61.300 -0.999 0.000 1.355 185 I CB -0.121 36.791 38.000 -1.813 0.000 1.046 185 I HN 0.669 nan 8.210 nan 0.000 0.413 186 K N 0.620 120.855 120.400 -0.276 0.000 2.074 186 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 186 K C 1.738 178.249 176.600 -0.148 0.000 1.048 186 K CA 2.064 58.264 56.287 -0.146 0.000 0.926 186 K CB -0.283 32.229 32.500 0.021 0.000 0.713 186 K HN 0.514 nan 8.250 nan 0.000 0.444 187 D N 0.714 121.049 120.400 -0.107 0.000 2.117 187 D HA -0.140 4.498 4.640 -0.002 0.000 0.197 187 D C 1.943 177.999 176.300 -0.406 0.000 0.987 187 D CA 1.123 55.056 54.000 -0.111 0.000 0.829 187 D CB -0.166 40.614 40.800 -0.032 0.000 0.961 187 D HN 0.229 nan 8.370 nan 0.000 0.460 188 I N 0.744 120.962 120.570 -0.585 0.000 2.361 188 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 188 I C 2.136 177.819 176.117 -0.723 0.000 1.133 188 I CA 0.820 61.562 61.300 -0.931 0.000 1.413 188 I CB -0.057 37.592 38.000 -0.586 0.000 1.073 188 I HN -0.052 nan 8.210 nan 0.000 0.424 189 L N -0.028 120.932 121.223 -0.438 0.000 2.607 189 L HA 0.108 4.447 4.340 -0.002 0.000 0.228 189 L C 1.354 178.221 176.870 -0.005 0.000 1.123 189 L CA -0.266 54.417 54.840 -0.263 0.000 0.890 189 L CB -0.119 41.656 42.059 -0.473 0.000 1.103 189 L HN 0.212 nan 8.230 nan 0.000 0.468 190 S N 0.495 116.192 115.700 -0.005 0.000 2.579 190 S HA 0.127 4.595 4.470 -0.002 0.000 0.275 190 S C -1.504 173.249 174.600 0.254 0.000 1.345 190 S CA -0.930 57.341 58.200 0.118 0.000 1.031 190 S CB 0.983 64.247 63.200 0.108 0.000 0.892 190 S HN -0.079 nan 8.310 nan 0.000 0.529 191 P HA 0.015 nan 4.420 nan 0.000 0.225 191 P C 1.187 178.565 177.300 0.129 0.000 1.148 191 P CA 0.793 64.059 63.100 0.276 0.000 0.779 191 P CB -0.066 31.696 31.700 0.104 0.000 0.780 192 L N -2.801 118.477 121.223 0.093 0.000 2.275 192 L HA -0.081 4.258 4.340 -0.002 0.000 0.215 192 L C 1.669 178.452 176.870 -0.145 0.000 1.119 192 L CA 1.134 55.955 54.840 -0.031 0.000 0.790 192 L CB -0.734 41.289 42.059 -0.060 0.000 0.919 192 L HN -0.051 nan 8.230 nan 0.000 0.443 193 F N 0.049 119.907 119.950 -0.154 0.000 2.811 193 F HA 0.280 4.806 4.527 -0.002 0.000 0.301 193 F C 1.297 176.720 175.800 -0.628 0.000 1.151 193 F CA 0.392 58.236 58.000 -0.259 0.000 1.412 193 F CB 0.142 39.052 39.000 -0.150 0.000 1.113 193 F HN 0.075 nan 8.300 nan 0.000 0.579 194 G N -0.768 107.769 108.800 -0.439 0.000 2.339 194 G HA2 0.047 4.005 3.960 -0.002 0.000 0.381 194 G HA3 0.047 4.005 3.960 -0.002 0.000 0.381 194 G C -0.953 173.739 174.900 -0.347 0.000 1.400 194 G CA -1.209 43.423 45.100 -0.779 0.000 1.002 194 G HN -0.209 nan 8.290 nan 0.000 0.633 195 T N 1.572 116.035 114.554 -0.152 0.000 2.875 195 T HA 0.439 4.788 4.350 -0.002 0.000 0.307 195 T C 0.573 175.229 174.700 -0.073 0.000 1.013 195 T CA -0.146 61.955 62.100 0.002 0.000 0.970 195 T CB 0.810 69.725 68.868 0.079 0.000 0.986 195 T HN 0.684 nan 8.240 nan 0.000 0.536 196 L N 4.599 125.451 121.223 -0.618 0.000 2.456 196 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 196 L C 0.824 177.515 176.870 -0.299 0.000 1.189 196 L CA 0.720 55.280 54.840 -0.467 0.000 0.846 196 L CB 0.735 42.283 42.059 -0.852 0.000 1.111 196 L HN 0.450 nan 8.230 nan 0.000 0.475 197 V N 2.011 121.866 119.914 -0.098 0.000 3.431 197 V HA 0.353 4.472 4.120 -0.002 0.000 0.255 197 V C 0.217 176.311 176.094 0.000 0.000 1.403 197 V CA 0.705 62.987 62.300 -0.031 0.000 1.101 197 V CB 0.879 32.705 31.823 0.004 0.000 0.891 197 V HN 0.813 nan 8.190 nan 0.000 0.446 198 S N -0.658 115.067 115.700 0.041 0.000 2.586 198 S HA 0.599 5.068 4.470 -0.002 0.000 0.277 198 S C -1.180 173.615 174.600 0.325 0.000 1.131 198 S CA 0.211 58.502 58.200 0.151 0.000 0.848 198 S CB 1.940 65.198 63.200 0.096 0.000 1.091 198 S HN 0.592 nan 8.310 nan 0.000 0.453 199 S N 1.613 117.525 115.700 0.353 0.000 2.579 199 S HA 0.927 5.395 4.470 -0.002 0.000 0.272 199 S C -0.982 173.644 174.600 0.043 0.000 1.141 199 S CA -0.465 57.856 58.200 0.203 0.000 0.843 199 S CB 1.575 64.878 63.200 0.171 0.000 1.122 199 S HN 1.522 nan 8.310 nan 0.000 0.468 200 A N 1.487 124.090 122.820 -0.361 0.000 2.356 200 A HA 0.785 5.104 4.320 -0.002 0.000 0.310 200 A C -0.988 176.540 177.584 -0.093 0.000 1.075 200 A CA -0.678 51.127 52.037 -0.388 0.000 0.746 200 A CB 1.474 19.900 19.000 -0.956 0.000 1.221 200 A HN 0.664 nan 8.150 nan 0.000 0.443 201 Q N 2.021 121.818 119.800 -0.006 0.000 2.363 201 Q HA 0.384 4.723 4.340 -0.002 0.000 0.265 201 Q C -1.632 174.545 176.000 0.295 0.000 1.032 201 Q CA 0.012 55.959 55.803 0.241 0.000 0.746 201 Q CB 1.338 30.272 28.738 0.327 0.000 1.237 201 Q HN 0.616 nan 8.270 nan 0.000 0.475 202 F N 1.952 122.052 119.950 0.250 0.000 2.404 202 F HA 0.450 4.975 4.527 -0.002 0.000 0.345 202 F C 0.986 176.997 175.800 0.351 0.000 1.110 202 F CA -0.130 58.088 58.000 0.364 0.000 1.130 202 F CB 0.879 40.077 39.000 0.331 0.000 1.129 202 F HN 0.383 nan 8.300 nan 0.000 0.500 203 N N 0.900 119.961 118.700 0.602 0.000 3.387 203 N HA 0.066 4.805 4.740 -0.002 0.000 0.294 203 N C -0.594 175.133 175.510 0.363 0.000 1.519 203 N CA -0.369 52.783 53.050 0.171 0.000 0.875 203 N CB 0.862 39.092 38.487 -0.429 0.000 1.657 203 N HN 0.456 nan 8.380 nan 0.000 0.527 204 Y N 0.517 120.803 120.300 -0.024 0.000 2.472 204 Y HA 0.479 5.028 4.550 -0.002 0.000 0.288 204 Y C 0.265 176.221 175.900 0.094 0.000 1.154 204 Y CA 0.512 58.703 58.100 0.151 0.000 1.238 204 Y CB 0.023 38.571 38.460 0.147 0.000 1.287 204 Y HN 0.468 nan 8.280 nan 0.000 0.524 205 C N 1.792 120.953 119.300 -0.232 0.000 2.417 205 C HA 0.606 5.065 4.460 -0.002 0.000 0.324 205 C C -1.206 173.592 174.990 -0.320 0.000 1.240 205 C CA -0.778 58.093 59.018 -0.244 0.000 1.632 205 C CB -0.163 27.444 27.740 -0.222 0.000 2.241 205 C HN 0.244 nan 8.230 nan 0.000 0.499 206 F N 1.531 121.486 119.950 0.009 0.000 2.556 206 F HA 0.421 4.947 4.527 -0.002 0.000 0.314 206 F C -0.065 175.765 175.800 0.050 0.000 1.106 206 F CA -0.620 57.416 58.000 0.061 0.000 0.911 206 F CB 1.209 40.230 39.000 0.036 0.000 1.190 206 F HN 0.439 nan 8.300 nan 0.000 0.448 207 D N 2.509 123.072 120.400 0.271 0.000 2.461 207 D HA 0.294 4.932 4.640 -0.002 0.000 0.240 207 D C 0.625 177.092 176.300 0.279 0.000 1.094 207 D CA -0.223 53.914 54.000 0.228 0.000 0.868 207 D CB 1.608 42.508 40.800 0.167 0.000 1.062 207 D HN 0.284 nan 8.370 nan 0.000 0.530 208 V N 3.457 123.471 119.914 0.167 0.000 2.343 208 V HA -0.190 3.928 4.120 -0.002 0.000 0.247 208 V C 1.731 177.817 176.094 -0.013 0.000 1.051 208 V CA 1.538 63.873 62.300 0.059 0.000 1.036 208 V CB -0.258 31.549 31.823 -0.027 0.000 0.654 208 V HN 0.523 nan 8.190 nan 0.000 0.451 209 D N -1.083 119.383 120.400 0.109 0.000 2.097 209 D HA -0.224 4.414 4.640 -0.002 0.000 0.195 209 D C 1.739 178.115 176.300 0.127 0.000 0.989 209 D CA 1.600 55.685 54.000 0.142 0.000 0.827 209 D CB -0.318 40.606 40.800 0.208 0.000 0.966 209 D HN 0.664 nan 8.370 nan 0.000 0.456 210 W N 1.514 122.829 121.300 0.025 0.000 2.358 210 W HA -0.185 4.474 4.660 -0.002 0.000 0.303 210 W C 2.093 178.614 176.519 0.004 0.000 1.208 210 W CA 0.997 58.359 57.345 0.028 0.000 1.274 210 W CB -0.438 29.056 29.460 0.057 0.000 1.138 210 W HN -0.015 nan 8.180 nan 0.000 0.515 211 L N 0.573 121.872 121.223 0.127 0.000 2.017 211 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 211 L C 2.241 179.032 176.870 -0.132 0.000 1.073 211 L CA 2.162 56.954 54.840 -0.079 0.000 0.745 211 L CB -1.394 40.783 42.059 0.197 0.000 0.894 211 L HN -0.025 nan 8.230 nan 0.000 0.432 212 V N -0.414 119.399 119.914 -0.167 0.000 2.490 212 V HA -0.246 3.873 4.120 -0.002 0.000 0.250 212 V C 2.510 178.552 176.094 -0.087 0.000 1.061 212 V CA 1.653 63.830 62.300 -0.206 0.000 1.064 212 V CB -0.701 30.820 31.823 -0.503 0.000 0.670 212 V HN 0.389 nan 8.190 nan 0.000 0.461 213 K N -0.203 120.101 120.400 -0.159 0.000 2.432 213 K HA -0.022 4.297 4.320 -0.002 0.000 0.196 213 K C 2.054 178.505 176.600 -0.248 0.000 1.038 213 K CA 0.543 56.734 56.287 -0.161 0.000 0.986 213 K CB -0.239 32.166 32.500 -0.157 0.000 0.782 213 K HN 0.389 nan 8.250 nan 0.000 0.485 214 Q N -0.756 118.809 119.800 -0.392 0.000 2.311 214 Q HA 0.008 4.347 4.340 -0.002 0.000 0.203 214 Q C 0.017 175.831 176.000 -0.311 0.000 0.954 214 Q CA 0.602 56.110 55.803 -0.491 0.000 0.885 214 Q CB -0.154 28.061 28.738 -0.872 0.000 0.963 214 Q HN 0.295 nan 8.270 nan 0.000 0.471 215 Y N 1.487 121.655 120.300 -0.221 0.000 2.397 215 Y HA 0.133 4.681 4.550 -0.002 0.000 0.335 215 Y C -1.718 174.131 175.900 -0.085 0.000 1.213 215 Y CA -2.315 55.734 58.100 -0.085 0.000 1.391 215 Y CB -0.173 38.279 38.460 -0.013 0.000 1.293 215 Y HN -0.013 nan 8.280 nan 0.000 0.557 216 P HA 0.073 nan 4.420 nan 0.000 0.271 216 P C -2.092 175.142 177.300 -0.111 0.000 1.218 216 P CA -1.229 61.812 63.100 -0.099 0.000 0.780 216 P CB 0.564 32.115 31.700 -0.248 0.000 0.901 217 P HA -0.289 nan 4.420 nan 0.000 0.219 217 P C 1.490 178.729 177.300 -0.102 0.000 1.161 217 P CA 1.840 64.890 63.100 -0.082 0.000 0.909 217 P CB -0.296 31.353 31.700 -0.085 0.000 0.793 218 E N -1.024 119.037 120.200 -0.233 0.000 2.160 218 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 218 E C 1.398 177.987 176.600 -0.019 0.000 0.991 218 E CA 1.461 57.730 56.400 -0.218 0.000 0.810 218 E CB -1.195 28.273 29.700 -0.388 0.000 0.742 218 E HN 0.303 nan 8.360 nan 0.000 0.466 219 F N 1.016 121.003 119.950 0.063 0.000 2.749 219 F HA 0.303 4.829 4.527 -0.002 0.000 0.300 219 F C 2.071 177.878 175.800 0.011 0.000 1.103 219 F CA -0.542 57.504 58.000 0.077 0.000 1.342 219 F CB -0.199 38.904 39.000 0.171 0.000 1.098 219 F HN -0.102 nan 8.300 nan 0.000 0.586 220 R N 0.767 121.345 120.500 0.130 0.000 2.249 220 R HA -0.114 4.224 4.340 -0.002 0.000 0.230 220 R C 1.290 177.571 176.300 -0.032 0.000 1.121 220 R CA 0.941 57.043 56.100 0.003 0.000 0.997 220 R CB -0.340 29.970 30.300 0.015 0.000 0.867 220 R HN 0.317 nan 8.270 nan 0.000 0.465 221 K N 0.379 120.797 120.400 0.030 0.000 2.358 221 K HA 0.101 4.420 4.320 -0.002 0.000 0.197 221 K C 0.102 176.711 176.600 0.014 0.000 1.025 221 K CA -0.044 56.257 56.287 0.023 0.000 1.104 221 K CB 0.494 33.018 32.500 0.041 0.000 0.855 221 K HN -0.036 nan 8.250 nan 0.000 0.531 222 K N 1.881 122.292 120.400 0.018 0.000 2.319 222 K HA 0.146 4.464 4.320 -0.002 0.000 0.265 222 K C -2.563 174.015 176.600 -0.036 0.000 1.000 222 K CA -1.960 54.331 56.287 0.008 0.000 0.943 222 K CB -0.234 32.281 32.500 0.025 0.000 0.950 222 K HN -0.134 nan 8.250 nan 0.000 0.485 223 P HA 0.140 nan 4.420 nan 0.000 0.266 223 P C -0.411 176.894 177.300 0.009 0.000 1.195 223 P CA 0.356 63.460 63.100 0.006 0.000 0.768 223 P CB 0.394 32.114 31.700 0.032 0.000 0.838 224 I N 2.365 122.929 120.570 -0.010 0.000 2.571 224 I HA 0.277 4.445 4.170 -0.002 0.000 0.289 224 I C -0.805 175.315 176.117 0.005 0.000 1.115 224 I CA -1.012 60.279 61.300 -0.014 0.000 1.045 224 I CB 2.079 39.999 38.000 -0.134 0.000 1.238 224 I HN 0.128 nan 8.210 nan 0.000 0.424 225 L N 7.511 128.750 121.223 0.026 0.000 2.282 225 L HA 0.552 4.891 4.340 -0.002 0.000 0.288 225 L C -1.103 175.682 176.870 -0.140 0.000 1.033 225 L CA -0.110 54.705 54.840 -0.042 0.000 0.807 225 L CB 1.140 43.205 42.059 0.010 0.000 1.209 225 L HN 0.436 nan 8.230 nan 0.000 0.423 226 L N 6.321 127.433 121.223 -0.186 0.000 2.257 226 L HA 0.483 4.821 4.340 -0.002 0.000 0.290 226 L C -0.729 175.960 176.870 -0.301 0.000 1.044 226 L CA -0.796 53.876 54.840 -0.281 0.000 0.810 226 L CB 1.503 43.243 42.059 -0.531 0.000 1.193 226 L HN 0.335 nan 8.230 nan 0.000 0.425 227 V N 3.353 123.090 119.914 -0.296 0.000 2.328 227 V HA 0.385 4.504 4.120 -0.002 0.000 0.278 227 V C -0.342 175.612 176.094 -0.234 0.000 1.021 227 V CA -0.549 61.470 62.300 -0.469 0.000 0.838 227 V CB 0.842 32.064 31.823 -1.002 0.000 0.999 227 V HN 0.896 nan 8.190 nan 0.000 0.447 228 H N 1.708 120.566 119.070 -0.353 0.000 2.960 228 H HA 0.804 5.358 4.556 -0.002 0.000 0.338 228 H C 0.402 175.650 175.328 -0.133 0.000 1.261 228 H CA -0.363 55.634 56.048 -0.086 0.000 1.136 228 H CB 2.002 31.759 29.762 -0.009 0.000 1.875 228 H HN 0.439 nan 8.280 nan 0.000 0.550 229 G N -0.396 108.571 108.800 0.279 0.000 3.596 229 G HA2 0.122 4.081 3.960 -0.002 0.000 0.274 229 G HA3 0.122 4.081 3.960 -0.002 0.000 0.274 229 G C -0.759 174.338 174.900 0.328 0.000 1.007 229 G CA -0.291 44.959 45.100 0.250 0.000 0.825 229 G HN 0.573 nan 8.290 nan 0.000 0.508 230 D N 1.529 122.235 120.400 0.509 0.000 2.424 230 D HA 0.285 4.924 4.640 -0.002 0.000 0.244 230 D C 0.432 176.864 176.300 0.220 0.000 1.134 230 D CA 0.711 54.883 54.000 0.287 0.000 0.881 230 D CB 1.352 42.216 40.800 0.107 0.000 1.191 230 D HN 0.149 nan 8.370 nan 0.000 0.445 231 K N 2.020 122.507 120.400 0.145 0.000 2.350 231 K HA 0.555 4.873 4.320 -0.002 0.000 0.241 231 K C 0.664 177.316 176.600 0.086 0.000 0.994 231 K CA -0.760 55.595 56.287 0.114 0.000 0.839 231 K CB 2.426 34.982 32.500 0.094 0.000 1.244 231 K HN 0.333 nan 8.250 nan 0.000 0.443 232 R N 0.645 121.192 120.500 0.078 0.000 3.869 232 R HA -0.287 4.051 4.340 -0.002 0.000 0.424 232 R C 1.541 177.879 176.300 0.065 0.000 0.241 232 R CA 2.153 58.290 56.100 0.061 0.000 1.351 232 R CB -1.105 29.222 30.300 0.045 0.000 0.979 232 R HN 0.942 nan 8.270 nan 0.000 0.572 233 E N 1.402 121.632 120.200 0.050 0.000 2.216 233 E HA -0.029 4.319 4.350 -0.002 0.000 0.192 233 E C 1.824 178.461 176.600 0.062 0.000 0.988 233 E CA 1.242 57.673 56.400 0.052 0.000 0.834 233 E CB -0.113 29.606 29.700 0.031 0.000 0.772 233 E HN 0.557 nan 8.360 nan 0.000 0.479 234 A N 2.479 125.328 122.820 0.048 0.000 1.902 234 A HA -0.215 4.103 4.320 -0.002 0.000 0.217 234 A C 2.253 179.866 177.584 0.048 0.000 1.181 234 A CA 1.912 53.977 52.037 0.047 0.000 0.623 234 A CB -0.560 18.462 19.000 0.036 0.000 0.818 234 A HN 0.240 nan 8.150 nan 0.000 0.443 235 K N -0.336 120.095 120.400 0.052 0.000 2.009 235 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 235 K C 2.196 178.837 176.600 0.069 0.000 1.049 235 K CA 1.360 57.666 56.287 0.031 0.000 0.929 235 K CB -0.384 32.196 32.500 0.133 0.000 0.714 235 K HN 0.352 nan 8.250 nan 0.000 0.440 236 A N 1.094 123.989 122.820 0.125 0.000 1.940 236 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 236 A C 2.151 179.809 177.584 0.123 0.000 1.176 236 A CA 1.786 53.907 52.037 0.140 0.000 0.631 236 A CB -1.035 18.025 19.000 0.101 0.000 0.814 236 A HN 0.593 nan 8.150 nan 0.000 0.446 237 H N -0.902 118.174 119.070 0.009 0.000 2.319 237 H HA -0.143 4.412 4.556 -0.002 0.000 0.299 237 H C 2.069 177.378 175.328 -0.031 0.000 1.092 237 H CA 1.891 57.936 56.048 -0.005 0.000 1.302 237 H CB -0.098 29.657 29.762 -0.012 0.000 1.373 237 H HN 0.375 nan 8.280 nan 0.000 0.497 238 L N 0.796 121.954 121.223 -0.108 0.000 2.046 238 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 238 L C 2.529 179.250 176.870 -0.250 0.000 1.077 238 L CA 1.689 56.370 54.840 -0.264 0.000 0.747 238 L CB -0.902 40.888 42.059 -0.447 0.000 0.896 238 L HN 0.334 nan 8.230 nan 0.000 0.432 239 H N -0.666 118.317 119.070 -0.145 0.000 2.387 239 H HA -0.039 4.515 4.556 -0.002 0.000 0.299 239 H C 2.114 177.395 175.328 -0.079 0.000 1.090 239 H CA 1.358 57.349 56.048 -0.095 0.000 1.332 239 H CB -0.247 29.483 29.762 -0.054 0.000 1.386 239 H HN 0.506 nan 8.280 nan 0.000 0.516 240 A N 1.041 123.879 122.820 0.030 0.000 1.858 240 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 240 A C 2.366 179.913 177.584 -0.061 0.000 1.190 240 A CA 1.460 53.483 52.037 -0.024 0.000 0.617 240 A CB -0.601 18.375 19.000 -0.041 0.000 0.827 240 A HN 0.433 nan 8.150 nan 0.000 0.443 241 Q N -0.878 118.831 119.800 -0.150 0.000 2.173 241 Q HA -0.228 4.110 4.340 -0.002 0.000 0.208 241 Q C 2.245 178.283 176.000 0.062 0.000 0.989 241 Q CA 1.684 57.434 55.803 -0.088 0.000 0.872 241 Q CB -0.339 28.306 28.738 -0.155 0.000 0.909 241 Q HN 0.719 nan 8.270 nan 0.000 0.420 242 A N 0.441 123.282 122.820 0.035 0.000 1.997 242 A HA -0.049 4.269 4.320 -0.002 0.000 0.212 242 A C 1.855 179.525 177.584 0.143 0.000 1.178 242 A CA 0.453 52.557 52.037 0.112 0.000 0.698 242 A CB -0.105 18.895 19.000 -0.001 0.000 0.842 242 A HN 0.118 nan 8.150 nan 0.000 0.458 243 K N 0.082 120.523 120.400 0.069 0.000 2.173 243 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 243 K C -0.974 175.609 176.600 -0.028 0.000 1.046 243 K CA 1.825 58.128 56.287 0.026 0.000 0.929 243 K CB -0.745 31.757 32.500 0.003 0.000 0.720 243 K HN 0.371 nan 8.250 nan 0.000 0.453 244 P HA -0.110 nan 4.420 nan 0.000 0.223 244 P C -0.575 176.503 177.300 -0.368 0.000 1.151 244 P CA 1.065 63.988 63.100 -0.295 0.000 0.787 244 P CB 0.124 31.523 31.700 -0.502 0.000 0.788 245 Y N -0.780 119.503 120.300 -0.029 0.000 2.504 245 Y HA 0.403 4.951 4.550 -0.002 0.000 0.339 245 Y C 1.875 177.755 175.900 -0.032 0.000 0.974 245 Y CA -0.368 57.711 58.100 -0.035 0.000 1.232 245 Y CB -0.152 38.281 38.460 -0.045 0.000 1.108 245 Y HN -0.135 nan 8.280 nan 0.000 0.509 246 E N 1.850 122.092 120.200 0.070 0.000 2.204 246 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 246 E C 1.332 177.956 176.600 0.040 0.000 0.990 246 E CA 1.640 58.062 56.400 0.037 0.000 0.821 246 E CB -0.501 29.206 29.700 0.012 0.000 0.750 246 E HN 0.746 nan 8.360 nan 0.000 0.477 247 N N 0.061 118.790 118.700 0.047 0.000 2.521 247 N HA 0.059 4.797 4.740 -0.002 0.000 0.188 247 N C 0.367 175.880 175.510 0.005 0.000 1.146 247 N CA 0.218 53.279 53.050 0.019 0.000 0.893 247 N CB 0.009 38.497 38.487 0.001 0.000 0.975 247 N HN 0.460 nan 8.380 nan 0.000 0.451 248 I N 1.283 121.866 120.570 0.021 0.000 2.336 248 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 248 I C -0.168 175.953 176.117 0.007 0.000 0.991 248 I CA -0.493 60.802 61.300 -0.008 0.000 1.227 248 I CB 1.410 39.396 38.000 -0.024 0.000 1.366 248 I HN -0.059 nan 8.210 nan 0.000 0.466 249 S N 6.489 122.186 115.700 -0.004 0.000 2.648 249 S HA 0.797 5.266 4.470 -0.002 0.000 0.305 249 S C -0.654 173.928 174.600 -0.030 0.000 1.094 249 S CA -0.821 57.385 58.200 0.010 0.000 0.983 249 S CB 2.265 65.477 63.200 0.021 0.000 1.101 249 S HN 0.260 nan 8.310 nan 0.000 0.514 250 L N 0.834 122.056 121.223 -0.001 0.000 2.354 250 L HA 0.668 5.007 4.340 -0.002 0.000 0.269 250 L C -0.678 176.161 176.870 -0.052 0.000 1.005 250 L CA -0.384 54.427 54.840 -0.049 0.000 0.819 250 L CB 1.844 43.852 42.059 -0.085 0.000 1.311 250 L HN 0.921 nan 8.230 nan 0.000 0.423 251 C N 2.382 121.577 119.300 -0.175 0.000 2.381 251 C HA 0.441 4.899 4.460 -0.002 0.000 0.328 251 C C -0.442 174.247 174.990 -0.503 0.000 1.190 251 C CA -0.609 58.260 59.018 -0.247 0.000 1.369 251 C CB 0.842 28.420 27.740 -0.270 0.000 2.029 251 C HN 0.864 nan 8.230 nan 0.000 0.448 252 Q N 4.330 123.877 119.800 -0.421 0.000 2.322 252 Q HA 0.535 4.874 4.340 -0.002 0.000 0.256 252 Q C 0.058 175.890 176.000 -0.280 0.000 0.960 252 Q CA -0.095 55.376 55.803 -0.553 0.000 0.934 252 Q CB 1.382 29.988 28.738 -0.221 0.000 1.200 252 Q HN 0.958 nan 8.270 nan 0.000 0.435 253 A N 5.230 127.862 122.820 -0.314 0.000 2.409 253 A HA 0.160 4.479 4.320 -0.002 0.000 0.267 253 A C -0.033 177.566 177.584 0.025 0.000 1.127 253 A CA -0.464 51.486 52.037 -0.143 0.000 0.795 253 A CB 0.132 18.880 19.000 -0.421 0.000 1.061 253 A HN 0.781 nan 8.150 nan 0.000 0.502 254 K N 2.707 123.164 120.400 0.095 0.000 2.484 254 K HA 0.185 4.503 4.320 -0.002 0.000 0.280 254 K C -1.188 175.516 176.600 0.175 0.000 1.013 254 K CA 0.395 56.746 56.287 0.107 0.000 1.029 254 K CB 0.259 32.805 32.500 0.077 0.000 0.902 254 K HN 0.525 nan 8.250 nan 0.000 0.481 255 L N 3.972 125.272 121.223 0.128 0.000 2.445 255 L HA 0.128 4.467 4.340 -0.002 0.000 0.252 255 L C -0.035 176.866 176.870 0.051 0.000 1.105 255 L CA -0.512 54.397 54.840 0.114 0.000 0.943 255 L CB 1.127 43.282 42.059 0.159 0.000 1.277 255 L HN 0.717 nan 8.230 nan 0.000 0.465 256 D N 1.464 121.869 120.400 0.009 0.000 2.317 256 D HA 0.134 4.773 4.640 -0.002 0.000 0.211 256 D C 0.763 177.060 176.300 -0.005 0.000 0.966 256 D CA 0.987 54.986 54.000 -0.003 0.000 0.876 256 D CB 0.640 41.424 40.800 -0.026 0.000 0.927 256 D HN 0.325 nan 8.370 nan 0.000 0.519 257 I N 0.886 121.449 120.570 -0.012 0.000 2.437 257 I HA 0.351 4.520 4.170 -0.002 0.000 0.298 257 I C 0.438 176.593 176.117 0.064 0.000 0.984 257 I CA -1.137 60.166 61.300 0.004 0.000 1.214 257 I CB 1.723 39.702 38.000 -0.037 0.000 1.365 257 I HN -0.203 nan 8.210 nan 0.000 0.469 258 A N 4.471 127.365 122.820 0.123 0.000 2.407 258 A HA 0.470 4.789 4.320 -0.002 0.000 0.248 258 A C 0.188 178.022 177.584 0.416 0.000 1.082 258 A CA 0.067 52.251 52.037 0.245 0.000 0.785 258 A CB -0.311 18.902 19.000 0.355 0.000 1.020 258 A HN 0.844 nan 8.150 nan 0.000 0.489 259 F N -0.898 119.058 119.950 0.011 0.000 2.840 259 F HA -0.213 4.314 4.527 -0.001 0.000 0.310 259 F C 1.226 177.018 175.800 -0.014 0.000 0.688 259 F CA 0.584 58.587 58.000 0.004 0.000 1.286 259 F CB -1.507 37.485 39.000 -0.012 0.000 1.612 259 F HN 0.905 nan 8.300 nan 0.000 0.335 260 G N 0.528 109.403 108.800 0.125 0.000 2.425 260 G HA2 0.598 4.557 3.960 -0.002 0.000 0.302 260 G HA3 0.598 4.557 3.960 -0.002 0.000 0.302 260 G C -0.210 174.741 174.900 0.084 0.000 1.159 260 G CA 0.334 45.473 45.100 0.064 0.000 0.865 260 G HN 0.296 nan 8.290 nan 0.000 0.515 261 T N -1.966 112.630 114.554 0.069 0.000 2.906 261 T HA 0.382 4.730 4.350 -0.002 0.000 0.295 261 T C -0.589 174.278 174.700 0.279 0.000 1.061 261 T CA -0.830 61.347 62.100 0.129 0.000 1.000 261 T CB 1.870 70.654 68.868 -0.141 0.000 1.103 261 T HN 0.583 nan 8.240 nan 0.000 0.486 262 H N 1.703 120.969 119.070 0.327 0.000 3.008 262 H HA 0.186 4.740 4.556 -0.002 0.000 0.268 262 H C 0.268 175.798 175.328 0.337 0.000 1.323 262 H CA 0.108 56.378 56.048 0.370 0.000 1.401 262 H CB -0.009 29.899 29.762 0.244 0.000 1.556 262 H HN 0.891 nan 8.280 nan 0.000 0.502 263 H N 3.244 122.240 119.070 -0.124 0.000 2.639 263 H HA 0.052 4.607 4.556 -0.002 0.000 0.267 263 H C -0.051 175.214 175.328 -0.104 0.000 0.958 263 H CA 0.059 56.023 56.048 -0.140 0.000 1.221 263 H CB 0.904 30.540 29.762 -0.210 0.000 1.446 263 H HN 0.460 nan 8.280 nan 0.000 0.512 264 T N 2.776 117.211 114.554 -0.198 0.000 2.819 264 T HA -0.083 4.266 4.350 -0.002 0.000 0.282 264 T C -0.076 174.575 174.700 -0.082 0.000 1.013 264 T CA 0.683 62.696 62.100 -0.144 0.000 1.159 264 T CB 0.133 68.979 68.868 -0.036 0.000 1.007 264 T HN 0.216 nan 8.240 nan 0.000 0.514 265 K N 3.806 124.107 120.400 -0.165 0.000 2.389 265 K HA 0.601 4.920 4.320 -0.002 0.000 0.261 265 K C -0.307 176.214 176.600 -0.132 0.000 1.014 265 K CA -0.192 55.948 56.287 -0.244 0.000 0.920 265 K CB 1.409 33.486 32.500 -0.706 0.000 1.149 265 K HN 0.571 nan 8.250 nan 0.000 0.444 266 M N 3.185 122.885 119.600 0.167 0.000 2.470 266 M HA 0.523 5.002 4.480 -0.002 0.000 0.285 266 M C -1.864 174.646 176.300 0.351 0.000 1.213 266 M CA -0.606 54.819 55.300 0.210 0.000 0.901 266 M CB 1.824 34.349 32.600 -0.124 0.000 1.718 266 M HN 0.530 nan 8.290 nan 0.000 0.469 267 M N 5.072 124.834 119.600 0.270 0.000 2.311 267 M HA 0.516 4.994 4.480 -0.002 0.000 0.325 267 M C -1.536 174.794 176.300 0.049 0.000 1.061 267 M CA -0.676 54.725 55.300 0.170 0.000 0.957 267 M CB 1.960 34.610 32.600 0.083 0.000 1.646 267 M HN 0.573 nan 8.290 nan 0.000 0.434 268 L N 5.002 126.177 121.223 -0.080 0.000 2.287 268 L HA 0.593 4.931 4.340 -0.002 0.000 0.287 268 L C -1.050 175.672 176.870 -0.246 0.000 1.022 268 L CA -0.586 54.121 54.840 -0.221 0.000 0.814 268 L CB 0.993 42.738 42.059 -0.522 0.000 1.217 268 L HN 0.648 nan 8.230 nan 0.000 0.420 269 L N 5.164 126.282 121.223 -0.175 0.000 2.318 269 L HA 0.416 4.755 4.340 -0.002 0.000 0.277 269 L C -0.576 175.987 176.870 -0.513 0.000 1.008 269 L CA -0.543 54.108 54.840 -0.314 0.000 0.846 269 L CB 1.748 43.571 42.059 -0.394 0.000 1.220 269 L HN 0.412 nan 8.230 nan 0.000 0.423 270 L N 4.163 125.278 121.223 -0.180 0.000 2.276 270 L HA 0.493 4.832 4.340 -0.002 0.000 0.286 270 L C -0.872 175.843 176.870 -0.258 0.000 1.061 270 L CA 0.313 55.056 54.840 -0.162 0.000 0.807 270 L CB 0.237 42.334 42.059 0.064 0.000 1.177 270 L HN 0.233 nan 8.230 nan 0.000 0.429 271 Y N 2.098 122.432 120.300 0.056 0.000 2.650 271 Y HA 0.398 4.947 4.550 -0.002 0.000 0.331 271 Y C 1.242 177.168 175.900 0.044 0.000 1.082 271 Y CA -0.888 57.219 58.100 0.013 0.000 1.171 271 Y CB 0.822 39.290 38.460 0.013 0.000 1.326 271 Y HN 0.600 nan 8.280 nan 0.000 0.513 272 E N 0.010 120.342 120.200 0.219 0.000 2.204 272 E HA -0.158 4.190 4.350 -0.002 0.000 0.194 272 E C 0.721 177.413 176.600 0.153 0.000 0.989 272 E CA 1.429 57.914 56.400 0.141 0.000 0.824 272 E CB 0.129 29.886 29.700 0.095 0.000 0.756 272 E HN 0.678 nan 8.360 nan 0.000 0.477 273 E N -0.689 119.623 120.200 0.187 0.000 2.400 273 E HA 0.144 4.493 4.350 -0.002 0.000 0.195 273 E C 0.582 177.315 176.600 0.221 0.000 1.012 273 E CA 0.441 56.930 56.400 0.149 0.000 0.875 273 E CB 1.148 30.888 29.700 0.066 0.000 0.859 273 E HN 0.242 nan 8.360 nan 0.000 0.498 274 G N -0.312 108.687 108.800 0.332 0.000 2.441 274 G HA2 0.250 4.209 3.960 -0.002 0.000 0.222 274 G HA3 0.250 4.209 3.960 -0.002 0.000 0.222 274 G C -2.048 173.020 174.900 0.279 0.000 1.254 274 G CA -0.668 44.665 45.100 0.388 0.000 0.959 274 G HN 0.046 nan 8.290 nan 0.000 0.474 275 L N 0.166 121.487 121.223 0.165 0.000 2.401 275 L HA 0.951 5.289 4.340 -0.002 0.000 0.266 275 L C -0.248 176.672 176.870 0.083 0.000 0.991 275 L CA -0.720 54.086 54.840 -0.057 0.000 0.818 275 L CB 2.181 44.019 42.059 -0.368 0.000 1.321 275 L HN 0.853 nan 8.230 nan 0.000 0.413 276 R N 3.160 123.637 120.500 -0.038 0.000 2.686 276 R HA 0.840 5.179 4.340 -0.002 0.000 0.286 276 R C -1.940 174.378 176.300 0.029 0.000 0.969 276 R CA -0.677 55.419 56.100 -0.006 0.000 0.898 276 R CB 2.101 32.477 30.300 0.127 0.000 1.183 276 R HN 0.556 nan 8.270 nan 0.000 0.456 277 V N 4.344 124.301 119.914 0.071 0.000 2.495 277 V HA 0.492 4.610 4.120 -0.002 0.000 0.298 277 V C -0.687 175.462 176.094 0.092 0.000 1.031 277 V CA -0.710 61.702 62.300 0.187 0.000 0.871 277 V CB 1.910 34.023 31.823 0.483 0.000 0.988 277 V HN 0.500 nan 8.190 nan 0.000 0.432 278 V N 6.239 126.244 119.914 0.152 0.000 2.483 278 V HA 0.559 4.677 4.120 -0.002 0.000 0.297 278 V C -0.504 175.813 176.094 0.371 0.000 1.027 278 V CA -0.376 62.026 62.300 0.169 0.000 0.855 278 V CB 1.846 33.702 31.823 0.055 0.000 0.995 278 V HN 0.703 nan 8.190 nan 0.000 0.424 279 I N 5.591 126.477 120.570 0.528 0.000 2.436 279 I HA 0.687 4.855 4.170 -0.002 0.000 0.289 279 I C -0.167 176.270 176.117 0.533 0.000 1.010 279 I CA -0.221 61.378 61.300 0.498 0.000 1.098 279 I CB 1.630 39.913 38.000 0.472 0.000 1.266 279 I HN 1.011 nan 8.210 nan 0.000 0.434 280 H N 1.263 120.478 119.070 0.241 0.000 2.984 280 H HA 0.520 5.074 4.556 -0.002 0.000 0.277 280 H C -0.164 175.239 175.328 0.125 0.000 1.502 280 H CA -0.358 55.813 56.048 0.205 0.000 1.195 280 H CB 1.310 31.164 29.762 0.155 0.000 1.866 280 H HN 0.326 nan 8.280 nan 0.000 0.594 281 T N -2.151 112.412 114.554 0.016 0.000 3.043 281 T HA 0.353 4.702 4.350 -0.002 0.000 0.272 281 T C -0.175 174.516 174.700 -0.014 0.000 0.990 281 T CA -0.194 61.883 62.100 -0.040 0.000 0.897 281 T CB -0.202 68.706 68.868 0.066 0.000 1.111 281 T HN 0.390 nan 8.240 nan 0.000 0.529 282 S N 2.771 118.420 115.700 -0.085 0.000 2.480 282 S HA 0.440 4.908 4.470 -0.002 0.000 0.286 282 S C 0.126 174.712 174.600 -0.022 0.000 1.180 282 S CA -0.826 57.254 58.200 -0.201 0.000 1.075 282 S CB 0.717 63.398 63.200 -0.864 0.000 0.996 282 S HN 0.395 nan 8.310 nan 0.000 0.487 283 N N 1.809 120.450 118.700 -0.099 0.000 2.415 283 N HA 0.095 4.833 4.740 -0.002 0.000 0.248 283 N C -0.390 175.220 175.510 0.166 0.000 1.271 283 N CA 0.113 53.142 53.050 -0.035 0.000 0.913 283 N CB 0.441 38.858 38.487 -0.117 0.000 1.129 283 N HN 0.500 nan 8.380 nan 0.000 0.444 284 L N 2.901 124.183 121.223 0.099 0.000 2.536 284 L HA 0.378 4.716 4.340 -0.002 0.000 0.242 284 L C 0.200 177.106 176.870 0.060 0.000 1.280 284 L CA -0.172 54.863 54.840 0.324 0.000 1.221 284 L CB -0.873 41.370 42.059 0.307 0.000 1.449 284 L HN 0.343 nan 8.230 nan 0.000 0.405 285 I N -4.717 115.649 120.570 -0.339 0.000 2.802 285 I HA 0.290 4.459 4.170 -0.002 0.000 0.298 285 I C 1.160 176.593 176.117 -1.140 0.000 1.176 285 I CA -0.861 60.022 61.300 -0.696 0.000 1.025 285 I CB 1.781 39.602 38.000 -0.298 0.000 1.243 285 I HN 0.176 nan 8.210 nan 0.000 0.424 286 H N 4.453 122.605 119.070 -1.530 0.000 2.353 286 H HA -0.188 4.367 4.556 -0.002 0.000 0.298 286 H C 1.697 176.841 175.328 -0.307 0.000 1.103 286 H CA 2.921 58.323 56.048 -1.077 0.000 1.293 286 H CB 0.417 29.813 29.762 -0.611 0.000 1.372 286 H HN 0.859 nan 8.280 nan 0.000 0.501 287 A N 0.216 122.899 122.820 -0.228 0.000 2.067 287 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 287 A C 1.941 179.437 177.584 -0.146 0.000 1.158 287 A CA 1.469 53.445 52.037 -0.101 0.000 0.661 287 A CB -0.246 18.736 19.000 -0.030 0.000 0.801 287 A HN 0.439 nan 8.150 nan 0.000 0.452 288 D N -2.010 118.270 120.400 -0.200 0.000 2.317 288 D HA -0.037 4.601 4.640 -0.002 0.000 0.211 288 D C 0.747 176.842 176.300 -0.342 0.000 0.966 288 D CA 0.769 54.580 54.000 -0.315 0.000 0.876 288 D CB -0.089 40.462 40.800 -0.416 0.000 0.927 288 D HN 0.723 nan 8.370 nan 0.000 0.519 289 W N -1.217 119.972 121.300 -0.186 0.000 3.132 289 W HA 0.227 4.886 4.660 -0.002 0.000 0.364 289 W C 1.634 178.161 176.519 0.014 0.000 1.129 289 W CA -0.387 56.917 57.345 -0.069 0.000 1.815 289 W CB -0.109 29.323 29.460 -0.047 0.000 1.099 289 W HN 0.051 nan 8.180 nan 0.000 0.605 290 H N 0.251 119.305 119.070 -0.027 0.000 2.315 290 H HA 0.179 4.734 4.556 -0.002 0.000 0.318 290 H C 1.118 176.447 175.328 0.002 0.000 1.068 290 H CA 1.596 57.614 56.048 -0.050 0.000 1.465 290 H CB 0.308 29.940 29.762 -0.218 0.000 1.475 290 H HN -0.027 nan 8.280 nan 0.000 0.597 291 Q N 0.448 120.172 119.800 -0.127 0.000 2.129 291 Q HA 0.244 4.582 4.340 -0.002 0.000 0.274 291 Q C -0.783 175.139 176.000 -0.131 0.000 0.854 291 Q CA -0.183 55.513 55.803 -0.179 0.000 1.123 291 Q CB 1.399 30.025 28.738 -0.187 0.000 1.226 291 Q HN 0.243 nan 8.270 nan 0.000 0.454 292 K N 0.637 120.960 120.400 -0.128 0.000 2.208 292 K HA 0.434 4.752 4.320 -0.002 0.000 0.247 292 K C -0.340 176.178 176.600 -0.137 0.000 0.953 292 K CA -0.610 55.579 56.287 -0.163 0.000 0.837 292 K CB 1.824 34.210 32.500 -0.189 0.000 1.131 292 K HN -0.151 nan 8.250 nan 0.000 0.431 293 T N 3.349 117.808 114.554 -0.158 0.000 2.723 293 T HA 0.141 4.490 4.350 -0.002 0.000 0.297 293 T C -0.275 174.377 174.700 -0.081 0.000 0.925 293 T CA -0.371 61.681 62.100 -0.080 0.000 1.030 293 T CB 0.356 69.233 68.868 0.015 0.000 0.905 293 T HN 0.273 nan 8.240 nan 0.000 0.502 294 Q N 1.513 121.274 119.800 -0.065 0.000 2.433 294 Q HA 0.672 5.010 4.340 -0.002 0.000 0.279 294 Q C -0.086 175.925 176.000 0.018 0.000 1.105 294 Q CA -0.994 54.779 55.803 -0.050 0.000 0.815 294 Q CB 2.761 31.371 28.738 -0.214 0.000 1.403 294 Q HN 0.741 nan 8.270 nan 0.000 0.435 295 G N 0.521 109.395 108.800 0.124 0.000 2.453 295 G HA2 0.774 4.732 3.960 -0.002 0.000 0.323 295 G HA3 0.774 4.732 3.960 -0.002 0.000 0.323 295 G C -0.913 174.147 174.900 0.267 0.000 1.198 295 G CA -0.461 44.770 45.100 0.219 0.000 0.959 295 G HN 0.420 nan 8.290 nan 0.000 0.482 296 I N 0.171 120.896 120.570 0.258 0.000 2.607 296 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 296 I C -1.528 174.935 176.117 0.577 0.000 1.129 296 I CA -0.566 60.957 61.300 0.371 0.000 1.042 296 I CB 2.816 40.950 38.000 0.224 0.000 1.242 296 I HN 0.610 nan 8.210 nan 0.000 0.421 297 W N 8.164 129.747 121.300 0.471 0.000 2.417 297 W HA 0.641 5.300 4.660 -0.002 0.000 0.315 297 W C -1.762 174.974 176.519 0.362 0.000 1.045 297 W CA -0.648 57.000 57.345 0.505 0.000 1.221 297 W CB 0.961 30.724 29.460 0.505 0.000 1.309 297 W HN 0.260 nan 8.180 nan 0.000 0.453 298 L N 7.254 128.205 121.223 -0.454 0.000 2.265 298 L HA 0.265 4.603 4.340 -0.002 0.000 0.289 298 L C 1.006 177.144 176.870 -1.220 0.000 1.033 298 L CA -0.724 53.759 54.840 -0.595 0.000 0.814 298 L CB 1.094 43.056 42.059 -0.160 0.000 1.203 298 L HN 0.634 nan 8.230 nan 0.000 0.423 299 S N 5.086 119.964 115.700 -1.370 0.000 2.580 299 S HA 0.347 4.816 4.470 -0.002 0.000 0.266 299 S C -2.237 172.002 174.600 -0.603 0.000 1.354 299 S CA -1.005 56.558 58.200 -1.063 0.000 1.008 299 S CB 0.536 63.344 63.200 -0.653 0.000 0.898 299 S HN 0.373 nan 8.310 nan 0.000 0.555 300 P HA 0.180 nan 4.420 nan 0.000 0.273 300 P C -0.433 176.555 177.300 -0.521 0.000 1.250 300 P CA -0.740 62.132 63.100 -0.380 0.000 0.793 300 P CB 0.142 31.713 31.700 -0.216 0.000 1.011 301 L N 1.838 122.918 121.223 -0.239 0.000 2.456 301 L HA 0.137 4.476 4.340 -0.002 0.000 0.277 301 L C -0.836 176.008 176.870 -0.042 0.000 1.124 301 L CA -0.114 54.663 54.840 -0.104 0.000 0.880 301 L CB -1.506 40.543 42.059 -0.016 0.000 1.192 301 L HN 0.116 nan 8.230 nan 0.000 0.463 302 Y N 7.409 127.792 120.300 0.138 0.000 2.404 302 Y HA 0.391 4.940 4.550 -0.002 0.000 0.344 302 Y C -1.865 174.179 175.900 0.240 0.000 0.995 302 Y CA -2.995 55.203 58.100 0.164 0.000 1.201 302 Y CB -0.209 38.349 38.460 0.163 0.000 1.151 302 Y HN 0.561 nan 8.280 nan 0.000 0.517 303 P HA 0.128 nan 4.420 nan 0.000 0.274 303 P C -0.175 177.275 177.300 0.250 0.000 1.231 303 P CA -0.546 62.707 63.100 0.255 0.000 0.790 303 P CB 1.034 32.828 31.700 0.156 0.000 0.951 304 R N 1.765 122.335 120.500 0.117 0.000 2.543 304 R HA 0.261 4.599 4.340 -0.002 0.000 0.277 304 R C 0.220 176.470 176.300 -0.082 0.000 1.074 304 R CA -0.521 55.476 56.100 -0.172 0.000 1.076 304 R CB -0.095 30.086 30.300 -0.197 0.000 0.993 304 R HN 0.470 nan 8.270 nan 0.000 0.459 305 I N 3.918 124.420 120.570 -0.113 0.000 2.505 305 I HA 0.009 4.178 4.170 -0.002 0.000 0.287 305 I C 0.644 176.729 176.117 -0.052 0.000 1.104 305 I CA 0.007 61.281 61.300 -0.044 0.000 1.387 305 I CB 0.926 38.912 38.000 -0.023 0.000 1.404 305 I HN 0.719 nan 8.210 nan 0.000 0.528 306 A N 4.553 127.353 122.820 -0.033 0.000 2.583 306 A HA 0.008 4.326 4.320 -0.002 0.000 0.249 306 A C 1.448 178.998 177.584 -0.056 0.000 1.035 306 A CA 0.728 52.743 52.037 -0.037 0.000 0.777 306 A CB -0.430 18.553 19.000 -0.027 0.000 0.942 306 A HN 0.942 nan 8.150 nan 0.000 0.516 307 D N 2.286 122.655 120.400 -0.052 0.000 2.397 307 D HA 0.014 4.653 4.640 -0.002 0.000 0.219 307 D C 1.546 177.801 176.300 -0.075 0.000 0.975 307 D CA 1.818 55.784 54.000 -0.057 0.000 0.940 307 D CB -0.348 40.427 40.800 -0.041 0.000 0.884 307 D HN 0.966 nan 8.370 nan 0.000 0.505 308 G N -1.836 106.914 108.800 -0.083 0.000 2.744 308 G HA2 0.331 4.289 3.960 -0.002 0.000 0.211 308 G HA3 0.331 4.289 3.960 -0.002 0.000 0.211 308 G C 0.926 175.698 174.900 -0.212 0.000 1.146 308 G CA 1.127 46.161 45.100 -0.110 0.000 0.787 308 G HN 0.595 nan 8.290 nan 0.000 0.534 309 T N -0.581 113.838 114.554 -0.225 0.000 2.926 309 T HA 0.539 4.887 4.350 -0.002 0.000 0.289 309 T C -1.381 173.090 174.700 -0.382 0.000 1.054 309 T CA -0.703 61.208 62.100 -0.315 0.000 1.015 309 T CB 1.199 69.999 68.868 -0.113 0.000 1.167 309 T HN 0.191 nan 8.240 nan 0.000 0.526 310 H N 1.753 120.831 119.070 0.013 0.000 2.691 310 H HA 0.573 5.127 4.556 -0.002 0.000 0.281 310 H C -0.243 175.098 175.328 0.021 0.000 1.121 310 H CA -0.761 55.295 56.048 0.015 0.000 1.254 310 H CB 0.345 30.115 29.762 0.013 0.000 1.390 310 H HN 0.525 nan 8.280 nan 0.000 0.491 311 K N -0.447 120.015 120.400 0.103 0.000 2.551 311 K HA 0.367 4.685 4.320 -0.002 0.000 0.269 311 K C 0.182 176.830 176.600 0.079 0.000 0.949 311 K CA -0.805 55.533 56.287 0.084 0.000 0.849 311 K CB 1.653 34.192 32.500 0.064 0.000 1.411 311 K HN 0.338 nan 8.250 nan 0.000 0.432 312 S N 0.681 116.429 115.700 0.081 0.000 2.436 312 S HA 0.082 4.551 4.470 -0.002 0.000 0.228 312 S C 1.565 176.220 174.600 0.092 0.000 1.014 312 S CA 0.669 58.923 58.200 0.090 0.000 0.950 312 S CB -0.698 62.556 63.200 0.091 0.000 0.784 312 S HN 1.502 nan 8.310 nan 0.000 0.504 313 G N 0.897 109.743 108.800 0.077 0.000 2.203 313 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.263 313 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.263 313 G C -0.136 174.800 174.900 0.061 0.000 1.012 313 G CA 0.621 45.762 45.100 0.068 0.000 0.749 313 G HN 0.776 nan 8.290 nan 0.000 0.512 314 E N 0.522 120.767 120.200 0.076 0.000 2.283 314 E HA 0.687 5.036 4.350 -0.002 0.000 0.271 314 E C 0.636 177.273 176.600 0.062 0.000 1.031 314 E CA 0.051 56.504 56.400 0.088 0.000 0.868 314 E CB 1.005 30.782 29.700 0.128 0.000 1.094 314 E HN 0.576 nan 8.360 nan 0.000 0.401 315 S N 2.655 118.381 115.700 0.044 0.000 2.681 315 S HA 0.505 4.974 4.470 -0.002 0.000 0.299 315 S C -1.855 172.665 174.600 -0.133 0.000 1.113 315 S CA -1.238 56.948 58.200 -0.024 0.000 1.013 315 S CB 1.357 64.538 63.200 -0.032 0.000 1.076 315 S HN 0.447 nan 8.310 nan 0.000 0.534 316 P HA -0.063 nan 4.420 nan 0.000 0.220 316 P C 1.247 178.247 177.300 -0.501 0.000 1.144 316 P CA 1.514 64.456 63.100 -0.263 0.000 0.800 316 P CB -0.543 31.073 31.700 -0.140 0.000 0.772 317 T N -6.080 108.159 114.554 -0.525 0.000 3.107 317 T HA 0.060 4.409 4.350 -0.002 0.000 0.249 317 T C 0.497 174.955 174.700 -0.403 0.000 1.096 317 T CA -0.135 61.472 62.100 -0.823 0.000 1.012 317 T CB -1.210 66.921 68.868 -1.228 0.000 0.977 317 T HN 0.223 nan 8.240 nan 0.000 0.527 318 H N -1.483 117.545 119.070 -0.069 0.000 2.958 318 H HA -0.196 4.359 4.556 -0.002 0.000 0.274 318 H C 0.636 175.978 175.328 0.025 0.000 1.184 318 H CA 0.492 56.544 56.048 0.006 0.000 1.143 318 H CB -2.349 27.430 29.762 0.028 0.000 1.297 318 H HN 0.447 nan 8.280 nan 0.000 0.356 319 F N 1.779 121.698 119.950 -0.052 0.000 2.095 319 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 319 F C 2.481 178.280 175.800 -0.002 0.000 1.104 319 F CA 2.329 60.299 58.000 -0.050 0.000 1.232 319 F CB -0.086 38.869 39.000 -0.075 0.000 0.987 319 F HN 0.221 nan 8.300 nan 0.000 0.475 320 K N 0.390 120.905 120.400 0.192 0.000 1.991 320 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 320 K C 2.242 178.847 176.600 0.008 0.000 1.049 320 K CA 1.602 57.941 56.287 0.086 0.000 0.932 320 K CB -0.654 31.893 32.500 0.078 0.000 0.717 320 K HN 0.269 nan 8.250 nan 0.000 0.441 321 A N 1.212 124.059 122.820 0.046 0.000 1.908 321 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 321 A C 1.809 179.389 177.584 -0.008 0.000 1.181 321 A CA 2.114 54.168 52.037 0.028 0.000 0.627 321 A CB -1.027 17.994 19.000 0.035 0.000 0.818 321 A HN 0.632 nan 8.150 nan 0.000 0.445 322 N N -0.670 118.006 118.700 -0.041 0.000 2.120 322 N HA -0.142 4.596 4.740 -0.002 0.000 0.188 322 N C 1.660 177.118 175.510 -0.086 0.000 1.024 322 N CA 1.233 54.233 53.050 -0.083 0.000 0.852 322 N CB -0.216 38.200 38.487 -0.119 0.000 1.003 322 N HN 0.419 nan 8.380 nan 0.000 0.424 323 L N 1.313 122.406 121.223 -0.218 0.000 2.056 323 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 323 L C 1.817 178.718 176.870 0.051 0.000 1.078 323 L CA 1.302 56.046 54.840 -0.159 0.000 0.749 323 L CB -0.355 41.519 42.059 -0.309 0.000 0.901 323 L HN 0.162 nan 8.230 nan 0.000 0.433 324 I N -0.955 119.622 120.570 0.012 0.000 2.163 324 I HA -0.337 3.831 4.170 -0.002 0.000 0.243 324 I C 2.423 178.615 176.117 0.125 0.000 1.085 324 I CA 1.545 62.868 61.300 0.038 0.000 1.347 324 I CB -0.442 37.522 38.000 -0.059 0.000 1.044 324 I HN 0.223 nan 8.210 nan 0.000 0.408 325 S N -0.208 115.572 115.700 0.133 0.000 2.370 325 S HA -0.271 4.198 4.470 -0.002 0.000 0.226 325 S C 1.929 176.753 174.600 0.373 0.000 1.033 325 S CA 1.605 59.930 58.200 0.208 0.000 1.011 325 S CB -0.527 62.750 63.200 0.129 0.000 0.852 325 S HN 0.469 nan 8.310 nan 0.000 0.457 326 Y N 2.218 122.690 120.300 0.287 0.000 2.114 326 Y HA -0.098 4.451 4.550 -0.003 0.000 0.284 326 Y C 1.901 178.038 175.900 0.395 0.000 1.143 326 Y CA 1.366 59.697 58.100 0.386 0.000 1.135 326 Y CB -0.500 38.111 38.460 0.251 0.000 0.980 326 Y HN 0.137 nan 8.280 nan 0.000 0.499 327 L N -0.861 120.512 121.223 0.250 0.000 2.131 327 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 327 L C 2.281 179.287 176.870 0.226 0.000 1.092 327 L CA 1.773 56.716 54.840 0.171 0.000 0.759 327 L CB -0.890 41.263 42.059 0.156 0.000 0.903 327 L HN 0.221 nan 8.230 nan 0.000 0.435 328 T N -0.149 114.530 114.554 0.209 0.000 2.915 328 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 328 T C 1.903 176.722 174.700 0.198 0.000 1.071 328 T CA 1.115 63.331 62.100 0.193 0.000 1.132 328 T CB -0.080 68.895 68.868 0.178 0.000 0.878 328 T HN 0.442 nan 8.240 nan 0.000 0.479 329 A N -0.077 122.854 122.820 0.185 0.000 2.121 329 A HA 0.007 4.325 4.320 -0.002 0.000 0.218 329 A C 1.774 179.404 177.584 0.076 0.000 1.154 329 A CA 0.860 52.951 52.037 0.090 0.000 0.679 329 A CB -0.746 18.204 19.000 -0.083 0.000 0.795 329 A HN 0.543 nan 8.150 nan 0.000 0.458 330 Y N -0.856 119.454 120.300 0.017 0.000 2.293 330 Y HA -0.088 4.461 4.550 -0.002 0.000 0.291 330 Y C 1.103 177.030 175.900 0.045 0.000 1.137 330 Y CA 1.066 59.195 58.100 0.049 0.000 1.202 330 Y CB -0.194 38.261 38.460 -0.009 0.000 0.990 330 Y HN 0.436 nan 8.280 nan 0.000 0.537 331 N N -0.908 117.918 118.700 0.210 0.000 2.758 331 N HA -0.166 4.573 4.740 -0.002 0.000 0.248 331 N C -1.041 174.540 175.510 0.118 0.000 1.076 331 N CA 0.690 53.822 53.050 0.136 0.000 0.696 331 N CB -1.138 37.407 38.487 0.097 0.000 0.979 331 N HN 0.322 nan 8.380 nan 0.000 0.550 332 A N -0.310 122.585 122.820 0.125 0.000 2.331 332 A HA 0.692 5.010 4.320 -0.002 0.000 0.320 332 A C -1.172 176.445 177.584 0.056 0.000 1.138 332 A CA -1.262 50.819 52.037 0.074 0.000 0.790 332 A CB 1.262 20.290 19.000 0.046 0.000 1.206 332 A HN -0.007 nan 8.150 nan 0.000 0.470 333 P HA -0.201 nan 4.420 nan 0.000 0.215 333 P C 1.540 178.865 177.300 0.042 0.000 1.157 333 P CA 2.262 65.386 63.100 0.040 0.000 0.874 333 P CB -0.009 31.708 31.700 0.028 0.000 0.790 334 S N -0.995 114.727 115.700 0.036 0.000 2.474 334 S HA -0.022 4.446 4.470 -0.002 0.000 0.235 334 S C 1.920 176.609 174.600 0.149 0.000 0.997 334 S CA 0.686 58.924 58.200 0.063 0.000 0.949 334 S CB -1.334 61.892 63.200 0.043 0.000 0.766 334 S HN 0.102 nan 8.310 nan 0.000 0.517 335 L N 0.288 121.577 121.223 0.110 0.000 2.375 335 L HA 0.183 4.522 4.340 -0.002 0.000 0.215 335 L C 2.588 179.574 176.870 0.193 0.000 1.108 335 L CA 0.694 55.640 54.840 0.176 0.000 0.830 335 L CB -0.312 41.755 42.059 0.014 0.000 0.959 335 L HN 0.243 nan 8.230 nan 0.000 0.457 336 K N 0.792 121.265 120.400 0.122 0.000 2.097 336 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 336 K C 1.952 178.604 176.600 0.086 0.000 1.049 336 K CA 1.334 57.686 56.287 0.108 0.000 0.933 336 K CB 0.007 32.556 32.500 0.082 0.000 0.717 336 K HN 0.169 nan 8.250 nan 0.000 0.442 337 E N -0.589 119.628 120.200 0.028 0.000 2.118 337 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 337 E C 2.047 178.546 176.600 -0.168 0.000 0.992 337 E CA 1.419 57.756 56.400 -0.104 0.000 0.804 337 E CB -0.430 29.139 29.700 -0.218 0.000 0.741 337 E HN 0.510 nan 8.360 nan 0.000 0.458 338 W N 0.993 122.322 121.300 0.049 0.000 2.453 338 W HA 0.093 4.752 4.660 -0.002 0.000 0.289 338 W C 2.316 178.870 176.519 0.059 0.000 1.215 338 W CA 0.086 57.468 57.345 0.061 0.000 1.297 338 W CB -0.296 29.213 29.460 0.082 0.000 1.113 338 W HN -0.045 nan 8.180 nan 0.000 0.551 339 I N 0.315 121.032 120.570 0.245 0.000 2.226 339 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 339 I C 1.667 177.844 176.117 0.101 0.000 1.100 339 I CA 1.421 62.794 61.300 0.121 0.000 1.374 339 I CB -0.455 37.619 38.000 0.123 0.000 1.057 339 I HN -0.095 nan 8.210 nan 0.000 0.413 340 D N 0.200 120.699 120.400 0.165 0.000 2.183 340 D HA -0.096 4.543 4.640 -0.002 0.000 0.203 340 D C 2.304 178.706 176.300 0.170 0.000 0.969 340 D CA 0.839 54.965 54.000 0.210 0.000 0.842 340 D CB -0.116 40.754 40.800 0.117 0.000 0.957 340 D HN 0.115 nan 8.370 nan 0.000 0.484 341 V N 0.910 120.893 119.914 0.114 0.000 2.427 341 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 341 V C 2.390 178.683 176.094 0.332 0.000 1.051 341 V CA 1.001 63.406 62.300 0.174 0.000 1.048 341 V CB -0.224 31.626 31.823 0.045 0.000 0.666 341 V HN 0.193 nan 8.190 nan 0.000 0.456 342 I N -1.009 119.695 120.570 0.223 0.000 2.252 342 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 342 I C 2.513 178.725 176.117 0.158 0.000 1.102 342 I CA 1.187 62.590 61.300 0.172 0.000 1.385 342 I CB -0.603 37.441 38.000 0.075 0.000 1.064 342 I HN 0.364 nan 8.210 nan 0.000 0.414 343 H N 1.508 120.672 119.070 0.156 0.000 2.426 343 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 343 H C 1.892 177.274 175.328 0.090 0.000 1.107 343 H CA 1.144 57.256 56.048 0.107 0.000 1.298 343 H CB -0.055 29.755 29.762 0.080 0.000 1.377 343 H HN 0.221 nan 8.280 nan 0.000 0.519 344 K N 0.716 121.253 120.400 0.229 0.000 2.459 344 K HA 0.010 4.329 4.320 -0.002 0.000 0.193 344 K C 0.031 176.552 176.600 -0.131 0.000 1.030 344 K CA 0.234 56.543 56.287 0.037 0.000 1.026 344 K CB 0.116 32.595 32.500 -0.034 0.000 0.809 344 K HN 0.419 nan 8.250 nan 0.000 0.504 345 H N -0.361 118.764 119.070 0.092 0.000 2.573 345 H HA 0.166 4.721 4.556 -0.002 0.000 0.351 345 H C -0.681 174.676 175.328 0.049 0.000 1.163 345 H CA -0.809 55.292 56.048 0.088 0.000 1.205 345 H CB 1.328 31.163 29.762 0.123 0.000 1.605 345 H HN -0.176 nan 8.280 nan 0.000 0.525 346 D N 2.218 122.721 120.400 0.172 0.000 2.411 346 D HA 0.070 4.709 4.640 -0.002 0.000 0.225 346 D C -0.301 176.030 176.300 0.053 0.000 1.156 346 D CA -0.178 53.886 54.000 0.107 0.000 0.874 346 D CB 0.491 41.362 40.800 0.119 0.000 1.034 346 D HN 0.296 nan 8.370 nan 0.000 0.502 347 L N 2.969 124.126 121.223 -0.110 0.000 2.741 347 L HA 0.070 4.408 4.340 -0.002 0.000 0.237 347 L C 2.203 179.053 176.870 -0.034 0.000 1.178 347 L CA 0.156 54.781 54.840 -0.359 0.000 0.973 347 L CB -0.350 41.392 42.059 -0.529 0.000 1.255 347 L HN 0.379 nan 8.230 nan 0.000 0.498 348 S N -0.607 115.120 115.700 0.046 0.000 2.442 348 S HA -0.223 4.246 4.470 -0.002 0.000 0.236 348 S C 1.612 176.256 174.600 0.072 0.000 1.007 348 S CA 1.142 59.375 58.200 0.056 0.000 0.965 348 S CB -0.361 62.874 63.200 0.058 0.000 0.773 348 S HN 0.687 nan 8.310 nan 0.000 0.504 349 E N 1.313 121.591 120.200 0.131 0.000 2.502 349 E HA 0.029 4.377 4.350 -0.002 0.000 0.194 349 E C -0.399 176.276 176.600 0.123 0.000 1.062 349 E CA 0.102 56.574 56.400 0.120 0.000 0.867 349 E CB -0.322 29.454 29.700 0.127 0.000 0.888 349 E HN 0.321 nan 8.360 nan 0.000 0.510 350 T N 2.159 116.792 114.554 0.132 0.000 2.829 350 T HA -0.009 4.340 4.350 -0.002 0.000 0.293 350 T C 0.524 175.203 174.700 -0.035 0.000 0.970 350 T CA 0.266 62.401 62.100 0.058 0.000 1.168 350 T CB 0.406 69.208 68.868 -0.110 0.000 0.911 350 T HN 0.445 nan 8.240 nan 0.000 0.535 351 N N 1.158 119.860 118.700 0.004 0.000 2.214 351 N HA 0.226 4.965 4.740 -0.002 0.000 0.214 351 N C 0.201 175.662 175.510 -0.083 0.000 1.132 351 N CA -0.493 52.544 53.050 -0.022 0.000 0.856 351 N CB 0.408 38.944 38.487 0.081 0.000 1.020 351 N HN 0.434 nan 8.380 nan 0.000 0.509 352 V N -2.470 117.298 119.914 -0.243 0.000 3.019 352 V HA 0.586 4.704 4.120 -0.002 0.000 0.317 352 V C -1.150 174.748 176.094 -0.325 0.000 1.094 352 V CA -1.100 60.996 62.300 -0.340 0.000 1.000 352 V CB 0.905 32.276 31.823 -0.753 0.000 1.060 352 V HN -0.052 nan 8.190 nan 0.000 0.443 353 Y N 1.372 121.574 120.300 -0.162 0.000 2.342 353 Y HA 0.673 5.222 4.550 -0.002 0.000 0.334 353 Y C -0.014 175.841 175.900 -0.076 0.000 1.067 353 Y CA -0.648 57.409 58.100 -0.073 0.000 1.128 353 Y CB 1.776 40.164 38.460 -0.121 0.000 1.200 353 Y HN 0.649 nan 8.280 nan 0.000 0.464 354 L N 4.838 126.107 121.223 0.077 0.000 2.319 354 L HA 0.390 4.728 4.340 -0.002 0.000 0.280 354 L C -0.739 176.101 176.870 -0.050 0.000 1.099 354 L CA 0.118 54.907 54.840 -0.084 0.000 0.828 354 L CB 0.027 41.879 42.059 -0.346 0.000 1.150 354 L HN 0.470 nan 8.230 nan 0.000 0.442 355 I N 5.203 125.740 120.570 -0.055 0.000 2.420 355 I HA 0.416 4.585 4.170 -0.002 0.000 0.282 355 I C 0.435 176.532 176.117 -0.034 0.000 1.019 355 I CA -0.407 60.881 61.300 -0.019 0.000 1.130 355 I CB 1.346 39.358 38.000 0.020 0.000 1.262 355 I HN 0.693 nan 8.210 nan 0.000 0.454 356 G N 3.550 112.389 108.800 0.065 0.000 2.454 356 G HA2 0.661 4.619 3.960 -0.002 0.000 0.329 356 G HA3 0.661 4.619 3.960 -0.002 0.000 0.329 356 G C -0.966 174.105 174.900 0.285 0.000 1.177 356 G CA -0.333 44.848 45.100 0.136 0.000 0.951 356 G HN 0.475 nan 8.290 nan 0.000 0.485 357 S N -1.063 114.722 115.700 0.140 0.000 2.536 357 S HA 0.839 5.307 4.470 -0.002 0.000 0.298 357 S C -0.511 173.987 174.600 -0.169 0.000 1.083 357 S CA -0.490 57.721 58.200 0.018 0.000 0.995 357 S CB 2.120 65.262 63.200 -0.096 0.000 1.058 357 S HN 0.724 nan 8.310 nan 0.000 0.488 358 T N 2.732 116.984 114.554 -0.504 0.000 2.982 358 T HA 0.543 4.892 4.350 -0.002 0.000 0.321 358 T C -3.077 171.276 174.700 -0.577 0.000 1.229 358 T CA -1.557 60.054 62.100 -0.815 0.000 1.044 358 T CB 1.439 69.523 68.868 -1.306 0.000 1.184 358 T HN 0.195 nan 8.240 nan 0.000 0.477 359 P HA 0.568 nan 4.420 nan 0.000 0.271 359 P C -0.154 176.977 177.300 -0.282 0.000 1.216 359 P CA 0.435 63.292 63.100 -0.404 0.000 0.771 359 P CB 0.795 32.218 31.700 -0.462 0.000 0.864 360 G N 1.668 110.291 108.800 -0.295 0.000 2.336 360 G HA2 0.279 4.238 3.960 -0.002 0.000 0.300 360 G HA3 0.279 4.238 3.960 -0.002 0.000 0.300 360 G C -1.789 172.615 174.900 -0.825 0.000 1.375 360 G CA -0.928 43.770 45.100 -0.670 0.000 0.885 360 G HN 0.392 nan 8.290 nan 0.000 0.599 361 R N -0.296 119.654 120.500 -0.916 0.000 2.360 361 R HA 0.603 4.942 4.340 -0.002 0.000 0.318 361 R C -1.288 174.620 176.300 -0.655 0.000 0.950 361 R CA -0.442 55.311 56.100 -0.578 0.000 0.837 361 R CB 1.181 31.308 30.300 -0.289 0.000 1.165 361 R HN 0.294 nan 8.270 nan 0.000 0.458 362 F N 1.294 121.230 119.950 -0.023 0.000 2.495 362 F HA 0.431 4.956 4.527 -0.002 0.000 0.327 362 F C 0.366 176.130 175.800 -0.060 0.000 1.103 362 F CA -0.680 57.315 58.000 -0.008 0.000 0.949 362 F CB 1.978 41.013 39.000 0.058 0.000 1.142 362 F HN 0.227 nan 8.300 nan 0.000 0.457 363 Q N 0.624 120.498 119.800 0.123 0.000 2.413 363 Q HA 0.617 4.956 4.340 -0.002 0.000 0.276 363 Q C 0.558 176.569 176.000 0.019 0.000 1.099 363 Q CA -0.355 55.465 55.803 0.030 0.000 0.814 363 Q CB 2.557 31.302 28.738 0.012 0.000 1.379 363 Q HN 0.895 nan 8.270 nan 0.000 0.436 364 G N 1.080 109.873 108.800 -0.011 0.000 2.651 364 G HA2 -0.454 3.505 3.960 -0.002 0.000 0.315 364 G HA3 -0.454 3.505 3.960 -0.002 0.000 0.315 364 G C 1.008 175.897 174.900 -0.019 0.000 1.258 364 G CA 0.954 46.048 45.100 -0.011 0.000 1.002 364 G HN 0.972 nan 8.290 nan 0.000 0.551 365 S N -0.361 115.332 115.700 -0.010 0.000 2.399 365 S HA -0.106 4.362 4.470 -0.002 0.000 0.231 365 S C 2.183 176.757 174.600 -0.043 0.000 1.022 365 S CA 2.114 60.300 58.200 -0.023 0.000 0.983 365 S CB -0.224 62.964 63.200 -0.020 0.000 0.803 365 S HN 0.737 nan 8.310 nan 0.000 0.480 366 Q N 0.613 120.406 119.800 -0.011 0.000 2.369 366 Q HA 0.069 4.408 4.340 -0.002 0.000 0.206 366 Q C 2.041 178.003 176.000 -0.064 0.000 0.963 366 Q CA 0.699 56.500 55.803 -0.003 0.000 0.894 366 Q CB -0.101 28.735 28.738 0.163 0.000 0.965 366 Q HN 0.615 nan 8.270 nan 0.000 0.475 367 K N 0.516 120.869 120.400 -0.078 0.000 2.113 367 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 367 K C 1.117 177.600 176.600 -0.196 0.000 1.047 367 K CA 1.444 57.595 56.287 -0.228 0.000 0.928 367 K CB 0.085 32.300 32.500 -0.476 0.000 0.716 367 K HN 0.183 nan 8.250 nan 0.000 0.446 368 D N -0.079 120.248 120.400 -0.123 0.000 2.312 368 D HA -0.065 4.573 4.640 -0.002 0.000 0.211 368 D C 1.116 177.267 176.300 -0.249 0.000 0.964 368 D CA 0.750 54.703 54.000 -0.077 0.000 0.877 368 D CB -0.211 40.550 40.800 -0.066 0.000 0.924 368 D HN 0.303 nan 8.370 nan 0.000 0.515 369 N N -1.041 117.361 118.700 -0.497 0.000 2.270 369 N HA -0.042 4.697 4.740 -0.002 0.000 0.181 369 N C -0.126 174.689 175.510 -1.160 0.000 1.016 369 N CA 0.546 52.992 53.050 -1.007 0.000 0.870 369 N CB 0.288 37.868 38.487 -1.511 0.000 0.979 369 N HN 0.163 nan 8.380 nan 0.000 0.431 370 W N -0.482 120.665 121.300 -0.255 0.000 3.033 370 W HA 0.563 5.222 4.660 -0.003 0.000 0.336 370 W C 0.558 177.030 176.519 -0.078 0.000 1.173 370 W CA -0.690 56.520 57.345 -0.225 0.000 1.185 370 W CB 0.857 30.048 29.460 -0.448 0.000 1.425 370 W HN 0.019 nan 8.180 nan 0.000 0.536 371 G N 0.847 109.810 108.800 0.271 0.000 2.562 371 G HA2 -0.426 3.532 3.960 -0.002 0.000 0.250 371 G HA3 -0.426 3.532 3.960 -0.002 0.000 0.250 371 G C 0.461 175.655 174.900 0.489 0.000 1.269 371 G CA 0.903 46.206 45.100 0.338 0.000 0.919 371 G HN 1.323 nan 8.290 nan 0.000 0.574 372 H N -1.188 118.288 119.070 0.676 0.000 2.491 372 H HA 0.288 4.842 4.556 -0.003 0.000 0.290 372 H C 2.227 177.623 175.328 0.113 0.000 1.050 372 H CA 1.927 58.192 56.048 0.361 0.000 1.309 372 H CB -0.232 29.637 29.762 0.178 0.000 1.392 372 H HN 0.372 nan 8.280 nan 0.000 0.554 373 F N 1.019 120.811 119.950 -0.263 0.000 2.163 373 F HA -0.002 4.523 4.527 -0.003 0.000 0.297 373 F C 2.738 178.465 175.800 -0.122 0.000 1.094 373 F CA 1.224 59.116 58.000 -0.179 0.000 1.290 373 F CB -0.188 38.689 39.000 -0.206 0.000 1.017 373 F HN 0.145 nan 8.300 nan 0.000 0.483 374 R N 0.808 121.354 120.500 0.076 0.000 2.096 374 R HA -0.209 4.129 4.340 -0.002 0.000 0.240 374 R C 2.054 178.313 176.300 -0.068 0.000 1.139 374 R CA 1.719 57.801 56.100 -0.029 0.000 0.952 374 R CB -1.224 29.056 30.300 -0.032 0.000 0.854 374 R HN 0.310 nan 8.270 nan 0.000 0.436 375 L N 1.066 122.264 121.223 -0.042 0.000 2.017 375 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 375 L C 2.272 178.975 176.870 -0.278 0.000 1.073 375 L CA 2.239 56.974 54.840 -0.174 0.000 0.745 375 L CB -0.789 41.174 42.059 -0.159 0.000 0.894 375 L HN 0.350 nan 8.230 nan 0.000 0.432 376 K N -0.350 119.901 120.400 -0.248 0.000 2.009 376 K HA -0.309 4.010 4.320 -0.002 0.000 0.210 376 K C 2.320 178.779 176.600 -0.235 0.000 1.049 376 K CA 2.041 58.155 56.287 -0.288 0.000 0.929 376 K CB -0.190 32.088 32.500 -0.371 0.000 0.714 376 K HN 0.197 nan 8.250 nan 0.000 0.440 377 K N 1.019 121.316 120.400 -0.171 0.000 2.020 377 K HA -0.136 4.183 4.320 -0.002 0.000 0.212 377 K C 2.048 178.549 176.600 -0.165 0.000 1.050 377 K CA 1.715 57.921 56.287 -0.136 0.000 0.929 377 K CB -0.352 32.097 32.500 -0.085 0.000 0.714 377 K HN 0.243 nan 8.250 nan 0.000 0.443 378 L N 0.202 121.313 121.223 -0.185 0.000 2.093 378 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 378 L C 2.326 179.040 176.870 -0.259 0.000 1.085 378 L CA 0.945 55.664 54.840 -0.201 0.000 0.755 378 L CB -0.392 41.466 42.059 -0.335 0.000 0.904 378 L HN 0.175 nan 8.230 nan 0.000 0.435 379 L N -0.381 120.642 121.223 -0.334 0.000 2.141 379 L HA -0.196 4.142 4.340 -0.002 0.000 0.209 379 L C 2.645 179.370 176.870 -0.241 0.000 1.094 379 L CA 1.125 55.762 54.840 -0.338 0.000 0.763 379 L CB -0.419 41.381 42.059 -0.432 0.000 0.908 379 L HN 0.230 nan 8.230 nan 0.000 0.437 380 K N 0.159 120.423 120.400 -0.227 0.000 2.026 380 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 380 K C 1.556 178.021 176.600 -0.225 0.000 1.048 380 K CA 1.738 57.906 56.287 -0.198 0.000 0.929 380 K CB 0.103 32.498 32.500 -0.174 0.000 0.713 380 K HN 0.213 nan 8.250 nan 0.000 0.439 381 D N -0.987 119.234 120.400 -0.300 0.000 2.289 381 D HA -0.055 4.584 4.640 -0.002 0.000 0.207 381 D C 0.961 176.865 176.300 -0.660 0.000 0.966 381 D CA 1.009 54.716 54.000 -0.488 0.000 0.868 381 D CB 0.249 40.683 40.800 -0.610 0.000 0.943 381 D HN 0.381 nan 8.370 nan 0.000 0.514 382 H N -1.311 117.652 119.070 -0.178 0.000 3.398 382 H HA 0.549 5.103 4.556 -0.002 0.000 0.260 382 H C 0.181 175.424 175.328 -0.143 0.000 1.189 382 H CA -0.108 55.845 56.048 -0.159 0.000 1.145 382 H CB 1.055 30.664 29.762 -0.255 0.000 1.599 382 H HN -0.016 nan 8.280 nan 0.000 0.615 383 A N 1.347 124.117 122.820 -0.084 0.000 2.313 383 A HA 0.706 5.025 4.320 -0.002 0.000 0.323 383 A C 0.066 177.589 177.584 -0.103 0.000 1.133 383 A CA -0.404 51.584 52.037 -0.082 0.000 0.847 383 A CB 1.404 20.349 19.000 -0.092 0.000 1.308 383 A HN 0.208 nan 8.150 nan 0.000 0.475 384 S N -0.620 115.011 115.700 -0.114 0.000 2.632 384 S HA 0.757 5.226 4.470 -0.002 0.000 0.289 384 S C -0.009 174.483 174.600 -0.181 0.000 1.115 384 S CA -0.475 57.647 58.200 -0.130 0.000 0.889 384 S CB 1.383 64.520 63.200 -0.105 0.000 1.116 384 S HN 0.781 nan 8.310 nan 0.000 0.486 385 S N 0.730 116.324 115.700 -0.176 0.000 2.671 385 S HA 0.822 5.291 4.470 -0.002 0.000 0.272 385 S C -0.140 174.308 174.600 -0.253 0.000 1.174 385 S CA -0.603 57.464 58.200 -0.222 0.000 1.004 385 S CB 0.278 63.379 63.200 -0.166 0.000 1.077 385 S HN 0.913 nan 8.310 nan 0.000 0.553 392 W N 3.780 125.025 121.300 -0.092 0.000 2.356 392 W HA 0.556 5.215 4.660 -0.003 0.000 0.311 392 W C -2.623 173.824 176.519 -0.121 0.000 1.328 392 W CA -1.788 55.470 57.345 -0.146 0.000 1.251 392 W CB -0.025 29.346 29.460 -0.148 0.000 1.280 392 W HN 0.144 nan 8.180 nan 0.000 0.524 393 P HA 0.138 nan 4.420 nan 0.000 0.273 393 P C -0.719 176.612 177.300 0.051 0.000 1.250 393 P CA -0.315 62.829 63.100 0.073 0.000 0.793 393 P CB 0.734 32.497 31.700 0.105 0.000 1.011 394 V N 1.465 121.450 119.914 0.118 0.000 2.459 394 V HA 0.310 4.429 4.120 -0.002 0.000 0.295 394 V C -0.050 176.138 176.094 0.156 0.000 1.029 394 V CA -0.550 61.786 62.300 0.061 0.000 0.874 394 V CB 1.945 33.796 31.823 0.047 0.000 0.985 394 V HN 0.193 nan 8.190 nan 0.000 0.438 395 V N 3.511 123.473 119.914 0.081 0.000 2.459 395 V HA 0.875 4.994 4.120 -0.002 0.000 0.295 395 V C 0.498 176.675 176.094 0.139 0.000 1.029 395 V CA -0.280 62.103 62.300 0.139 0.000 0.874 395 V CB 1.838 33.719 31.823 0.097 0.000 0.985 395 V HN 0.981 nan 8.190 nan 0.000 0.438 396 G N 3.153 112.060 108.800 0.178 0.000 2.643 396 G HA2 0.625 4.584 3.960 -0.002 0.000 0.305 396 G HA3 0.625 4.584 3.960 -0.002 0.000 0.305 396 G C -1.452 173.457 174.900 0.015 0.000 1.387 396 G CA -0.337 44.840 45.100 0.128 0.000 0.982 396 G HN 0.464 nan 8.290 nan 0.000 0.501 397 Q N 1.684 121.325 119.800 -0.265 0.000 2.263 397 Q HA 0.642 4.981 4.340 -0.002 0.000 0.266 397 Q C -1.805 174.030 176.000 -0.275 0.000 1.002 397 Q CA -0.663 54.897 55.803 -0.406 0.000 0.790 397 Q CB 2.010 30.539 28.738 -0.348 0.000 1.272 397 Q HN 0.654 nan 8.270 nan 0.000 0.435 398 F N -0.076 119.806 119.950 -0.112 0.000 2.831 398 F HA 0.567 5.093 4.527 -0.002 0.000 0.318 398 F C 0.277 176.088 175.800 0.018 0.000 1.174 398 F CA -0.442 57.538 58.000 -0.034 0.000 0.918 398 F CB 0.943 39.975 39.000 0.054 0.000 1.364 398 F HN 0.287 nan 8.300 nan 0.000 0.475 399 S N -1.192 114.680 115.700 0.286 0.000 2.733 399 S HA 0.458 4.927 4.470 -0.002 0.000 0.247 399 S C -0.129 174.708 174.600 0.396 0.000 1.043 399 S CA 0.336 58.667 58.200 0.218 0.000 1.066 399 S CB 0.130 63.316 63.200 -0.024 0.000 1.045 399 S HN 0.911 nan 8.310 nan 0.000 0.586 400 S N 0.376 116.292 115.700 0.361 0.000 2.564 400 S HA 0.745 5.213 4.470 -0.002 0.000 0.274 400 S C -1.748 172.858 174.600 0.010 0.000 1.124 400 S CA -0.471 57.852 58.200 0.206 0.000 0.869 400 S CB 1.910 65.171 63.200 0.102 0.000 1.105 400 S HN 0.340 nan 8.310 nan 0.000 0.472 401 V N 3.230 123.062 119.914 -0.138 0.000 2.488 401 V HA 0.633 4.751 4.120 -0.002 0.000 0.293 401 V C 1.009 176.979 176.094 -0.207 0.000 1.027 401 V CA -0.399 61.675 62.300 -0.376 0.000 0.862 401 V CB 1.038 32.309 31.823 -0.919 0.000 1.008 401 V HN 1.022 nan 8.190 nan 0.000 0.428 402 G N 2.108 110.785 108.800 -0.205 0.000 2.611 402 G HA2 0.352 4.310 3.960 -0.002 0.000 0.273 402 G HA3 0.352 4.310 3.960 -0.002 0.000 0.273 402 G C 0.172 175.010 174.900 -0.103 0.000 1.305 402 G CA -0.165 44.850 45.100 -0.142 0.000 1.010 402 G HN 0.771 nan 8.290 nan 0.000 0.509 403 S N -0.566 115.082 115.700 -0.088 0.000 2.400 403 S HA 0.224 4.693 4.470 -0.002 0.000 0.295 403 S C 1.214 175.758 174.600 -0.093 0.000 1.113 403 S CA -0.753 57.418 58.200 -0.049 0.000 1.064 403 S CB -0.073 63.107 63.200 -0.033 0.000 0.990 403 S HN 0.406 nan 8.310 nan 0.000 0.502 404 L N 4.749 125.963 121.223 -0.015 0.000 2.592 404 L HA 0.362 4.700 4.340 -0.002 0.000 0.227 404 L C 1.359 178.379 176.870 0.249 0.000 1.127 404 L CA 0.259 55.149 54.840 0.084 0.000 0.884 404 L CB -1.028 41.163 42.059 0.219 0.000 1.065 404 L HN 0.950 nan 8.230 nan 0.000 0.457 405 G N -0.533 108.394 108.800 0.213 0.000 2.603 405 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.686 405 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.686 405 G C 0.366 175.462 174.900 0.327 0.000 1.286 405 G CA -0.351 44.871 45.100 0.203 0.000 0.871 405 G HN 0.024 nan 8.290 nan 0.000 0.568 406 A N -0.349 122.567 122.820 0.160 0.000 2.119 406 A HA 0.468 4.786 4.320 -0.002 0.000 0.217 406 A C 1.042 178.577 177.584 -0.083 0.000 1.153 406 A CA 2.552 54.669 52.037 0.134 0.000 0.692 406 A CB -0.569 18.454 19.000 0.039 0.000 0.799 406 A HN 2.035 nan 8.150 nan 0.000 0.458 407 D N -4.188 115.938 120.400 -0.457 0.000 2.713 407 D HA 0.180 4.819 4.640 -0.002 0.000 0.306 407 D C 0.459 175.854 176.300 -1.509 0.000 1.299 407 D CA -0.050 53.094 54.000 -1.427 0.000 0.823 407 D CB -0.141 40.224 40.800 -0.726 0.000 1.353 407 D HN 0.052 nan 8.370 nan 0.000 0.447 408 E N -0.168 119.050 120.200 -1.637 0.000 2.338 408 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 408 E C 1.222 177.603 176.600 -0.364 0.000 1.007 408 E CA 1.400 57.237 56.400 -0.937 0.000 0.849 408 E CB -0.171 29.277 29.700 -0.420 0.000 0.774 408 E HN 0.374 nan 8.360 nan 0.000 0.506 409 S N 0.298 115.809 115.700 -0.315 0.000 2.527 409 S HA 0.044 4.513 4.470 -0.002 0.000 0.222 409 S C 1.689 176.237 174.600 -0.087 0.000 0.985 409 S CA -0.093 58.011 58.200 -0.160 0.000 0.921 409 S CB 0.148 63.267 63.200 -0.136 0.000 0.772 409 S HN 0.065 nan 8.310 nan 0.000 0.529 410 K N -0.394 119.960 120.400 -0.077 0.000 2.155 410 K HA 0.025 4.344 4.320 -0.002 0.000 0.203 410 K C 1.212 177.928 176.600 0.192 0.000 1.052 410 K CA 1.136 57.450 56.287 0.044 0.000 0.948 410 K CB -0.164 32.367 32.500 0.051 0.000 0.728 410 K HN 0.747 nan 8.250 nan 0.000 0.448 411 W N -1.475 119.812 121.300 -0.023 0.000 5.075 411 W HA 0.052 4.710 4.660 -0.003 0.000 0.157 411 W C 1.384 177.912 176.519 0.016 0.000 1.039 411 W CA -0.359 56.991 57.345 0.008 0.000 1.759 411 W CB -0.449 29.023 29.460 0.020 0.000 0.514 411 W HN -0.161 nan 8.180 nan 0.000 1.081 412 L N 1.683 123.013 121.223 0.177 0.000 1.956 412 L HA -0.169 4.169 4.340 -0.002 0.000 0.216 412 L C 1.898 178.685 176.870 -0.139 0.000 1.073 412 L CA 3.030 57.878 54.840 0.014 0.000 0.762 412 L CB -1.231 40.990 42.059 0.270 0.000 0.889 412 L HN 0.297 nan 8.230 nan 0.000 0.433 413 C N -0.953 118.279 119.300 -0.113 0.000 2.495 413 C HA 0.050 4.508 4.460 -0.002 0.000 0.275 413 C C 2.719 177.609 174.990 -0.166 0.000 1.392 413 C CA 0.506 59.445 59.018 -0.132 0.000 1.766 413 C CB -1.098 26.589 27.740 -0.087 0.000 1.933 413 C HN 0.795 nan 8.230 nan 0.000 0.519 414 S N 2.652 118.248 115.700 -0.173 0.000 2.321 414 S HA -0.135 4.333 4.470 -0.002 0.000 0.188 414 S C 1.619 176.074 174.600 -0.242 0.000 1.080 414 S CA 1.161 59.265 58.200 -0.160 0.000 1.198 414 S CB -0.918 62.227 63.200 -0.091 0.000 0.926 414 S HN 0.789 nan 8.310 nan 0.000 0.426 415 E N 0.344 120.362 120.200 -0.303 0.000 2.158 415 E HA -0.060 4.288 4.350 -0.002 0.000 0.191 415 E C 1.929 178.115 176.600 -0.691 0.000 0.982 415 E CA 0.703 56.891 56.400 -0.354 0.000 0.823 415 E CB -0.480 29.152 29.700 -0.113 0.000 0.766 415 E HN 0.469 nan 8.360 nan 0.000 0.468 416 F N 2.324 121.561 119.950 -1.188 0.000 2.113 416 F HA 0.025 4.551 4.527 -0.003 0.000 0.297 416 F C 2.256 177.593 175.800 -0.773 0.000 1.103 416 F CA 1.546 58.750 58.000 -1.327 0.000 1.248 416 F CB -0.079 37.849 39.000 -1.787 0.000 0.999 416 F HN -0.157 nan 8.300 nan 0.000 0.475 417 K N -0.023 119.993 120.400 -0.640 0.000 2.148 417 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 417 K C 2.021 178.369 176.600 -0.419 0.000 1.050 417 K CA 1.295 57.276 56.287 -0.509 0.000 0.942 417 K CB -0.061 32.281 32.500 -0.265 0.000 0.724 417 K HN 0.129 nan 8.250 nan 0.000 0.446 418 E N 0.326 120.296 120.200 -0.384 0.000 2.051 418 E HA -0.129 4.219 4.350 -0.002 0.000 0.192 418 E C 2.088 178.486 176.600 -0.336 0.000 0.991 418 E CA 1.080 57.300 56.400 -0.299 0.000 0.799 418 E CB -0.275 29.270 29.700 -0.258 0.000 0.748 418 E HN 0.194 nan 8.360 nan 0.000 0.449 419 S N 0.620 116.060 115.700 -0.432 0.000 2.370 419 S HA -0.109 4.360 4.470 -0.002 0.000 0.226 419 S C 1.933 176.294 174.600 -0.399 0.000 1.033 419 S CA 1.110 59.063 58.200 -0.411 0.000 1.011 419 S CB -0.112 62.876 63.200 -0.352 0.000 0.852 419 S HN 0.258 nan 8.310 nan 0.000 0.457 420 M N 0.817 120.131 119.600 -0.477 0.000 2.319 420 M HA 0.009 4.487 4.480 -0.002 0.000 0.265 420 M C 1.709 177.991 176.300 -0.030 0.000 1.068 420 M CA 0.997 56.128 55.300 -0.281 0.000 1.118 420 M CB -0.799 31.550 32.600 -0.418 0.000 1.395 420 M HN 0.353 nan 8.290 nan 0.000 0.435 421 L N -2.318 118.833 121.223 -0.120 0.000 2.592 421 L HA 0.255 4.594 4.340 -0.002 0.000 0.227 421 L C 0.649 177.479 176.870 -0.065 0.000 1.127 421 L CA 0.133 54.945 54.840 -0.046 0.000 0.884 421 L CB -1.454 40.562 42.059 -0.070 0.000 1.065 421 L HN -0.177 nan 8.230 nan 0.000 0.457 422 T N 2.865 117.345 114.554 -0.124 0.000 2.908 422 T HA 0.413 4.762 4.350 -0.002 0.000 0.301 422 T C -0.137 174.494 174.700 -0.116 0.000 1.019 422 T CA 0.675 62.688 62.100 -0.146 0.000 1.152 422 T CB 0.189 68.933 68.868 -0.206 0.000 0.966 422 T HN 0.181 nan 8.240 nan 0.000 0.540 423 L N 2.509 123.658 121.223 -0.124 0.000 2.464 423 L HA 0.611 4.949 4.340 -0.002 0.000 0.266 423 L C 0.803 177.589 176.870 -0.140 0.000 0.965 423 L CA -0.917 53.845 54.840 -0.130 0.000 0.833 423 L CB 1.910 43.885 42.059 -0.141 0.000 1.296 423 L HN 0.938 nan 8.230 nan 0.000 0.405 436 P HA 0.498 nan 4.420 nan 0.000 0.271 436 P C -0.927 176.472 177.300 0.164 0.000 1.216 436 P CA -0.090 63.075 63.100 0.107 0.000 0.771 436 P CB 0.970 32.748 31.700 0.131 0.000 0.864 437 L N 4.909 126.235 121.223 0.170 0.000 2.294 437 L HA 0.397 4.735 4.340 -0.002 0.000 0.283 437 L C -1.370 175.657 176.870 0.261 0.000 1.015 437 L CA -0.741 54.245 54.840 0.243 0.000 0.831 437 L CB 0.047 42.233 42.059 0.213 0.000 1.217 437 L HN 0.202 nan 8.230 nan 0.000 0.420 438 Y N 5.607 126.029 120.300 0.203 0.000 2.328 438 Y HA 0.569 5.118 4.550 -0.002 0.000 0.337 438 Y C -0.304 175.701 175.900 0.174 0.000 1.008 438 Y CA -0.498 57.663 58.100 0.103 0.000 1.129 438 Y CB 1.282 39.651 38.460 -0.151 0.000 1.185 438 Y HN 0.396 nan 8.280 nan 0.000 0.476 439 L N 5.598 127.083 121.223 0.437 0.000 2.325 439 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 439 L C -0.736 176.164 176.870 0.051 0.000 1.004 439 L CA -0.592 54.442 54.840 0.323 0.000 0.823 439 L CB 1.537 43.905 42.059 0.516 0.000 1.236 439 L HN 0.554 nan 8.230 nan 0.000 0.415 440 I N 3.857 124.286 120.570 -0.234 0.000 2.312 440 I HA 0.334 4.502 4.170 -0.002 0.000 0.290 440 I C -1.046 174.720 176.117 -0.585 0.000 1.008 440 I CA -0.445 60.675 61.300 -0.300 0.000 1.226 440 I CB 0.976 38.788 38.000 -0.313 0.000 1.371 440 I HN 0.477 nan 8.210 nan 0.000 0.468 441 Y N 8.416 128.383 120.300 -0.555 0.000 2.442 441 Y HA 0.437 4.986 4.550 -0.002 0.000 0.330 441 Y C -2.762 173.102 175.900 -0.061 0.000 1.100 441 Y CA -2.254 55.511 58.100 -0.559 0.000 1.034 441 Y CB 2.434 40.328 38.460 -0.943 0.000 1.285 441 Y HN 0.366 nan 8.280 nan 0.000 0.440 442 P HA 0.074 nan 4.420 nan 0.000 0.265 442 P C -0.830 176.408 177.300 -0.104 0.000 1.193 442 P CA 0.282 63.167 63.100 -0.358 0.000 0.765 442 P CB 0.775 32.143 31.700 -0.554 0.000 0.823 443 S N 1.584 117.267 115.700 -0.029 0.000 2.669 443 S HA 0.169 4.637 4.470 -0.002 0.000 0.270 443 S C 1.354 175.941 174.600 -0.021 0.000 1.225 443 S CA -0.668 57.468 58.200 -0.107 0.000 0.991 443 S CB 0.289 63.197 63.200 -0.488 0.000 0.987 443 S HN 0.156 nan 8.310 nan 0.000 0.552 444 V N 1.292 121.225 119.914 0.031 0.000 2.282 444 V HA -0.174 3.944 4.120 -0.002 0.000 0.249 444 V C 2.851 178.917 176.094 -0.047 0.000 1.057 444 V CA 2.295 64.621 62.300 0.044 0.000 1.032 444 V CB -1.108 30.691 31.823 -0.041 0.000 0.645 444 V HN 0.845 nan 8.190 nan 0.000 0.447 445 E N 0.422 120.574 120.200 -0.081 0.000 2.058 445 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 445 E C 2.047 178.568 176.600 -0.132 0.000 0.997 445 E CA 1.703 58.044 56.400 -0.098 0.000 0.801 445 E CB -0.721 28.925 29.700 -0.091 0.000 0.746 445 E HN 0.772 nan 8.360 nan 0.000 0.450 446 N N -0.181 118.442 118.700 -0.129 0.000 2.036 446 N HA -0.166 4.572 4.740 -0.002 0.000 0.195 446 N C 1.937 177.318 175.510 -0.214 0.000 1.037 446 N CA 1.578 54.551 53.050 -0.127 0.000 0.855 446 N CB -0.103 38.333 38.487 -0.085 0.000 1.033 446 N HN -0.041 nan 8.380 nan 0.000 0.423 447 V N 1.228 120.967 119.914 -0.292 0.000 2.343 447 V HA -0.217 3.901 4.120 -0.002 0.000 0.247 447 V C 2.382 178.194 176.094 -0.470 0.000 1.051 447 V CA 1.500 63.518 62.300 -0.469 0.000 1.036 447 V CB -0.563 30.820 31.823 -0.734 0.000 0.654 447 V HN 0.313 nan 8.190 nan 0.000 0.451 448 R N 0.693 120.940 120.500 -0.423 0.000 2.081 448 R HA -0.165 4.173 4.340 -0.002 0.000 0.235 448 R C 1.980 178.012 176.300 -0.447 0.000 1.131 448 R CA 2.039 57.776 56.100 -0.605 0.000 0.960 448 R CB -0.309 29.755 30.300 -0.394 0.000 0.856 448 R HN 0.670 nan 8.270 nan 0.000 0.436 449 T N -1.388 112.990 114.554 -0.293 0.000 3.163 449 T HA 0.134 4.483 4.350 -0.002 0.000 0.252 449 T C 0.662 175.238 174.700 -0.207 0.000 1.056 449 T CA -0.041 61.923 62.100 -0.226 0.000 0.947 449 T CB 0.127 68.901 68.868 -0.157 0.000 1.016 449 T HN 0.242 nan 8.240 nan 0.000 0.554 450 S N 0.813 116.371 115.700 -0.237 0.000 2.617 450 S HA 0.383 4.851 4.470 -0.002 0.000 0.259 450 S C 1.308 175.807 174.600 -0.168 0.000 1.301 450 S CA -0.856 57.229 58.200 -0.193 0.000 0.984 450 S CB 0.399 63.459 63.200 -0.233 0.000 0.954 450 S HN 0.247 nan 8.310 nan 0.000 0.572 451 L N 0.365 121.518 121.223 -0.116 0.000 2.131 451 L HA -0.076 4.262 4.340 -0.002 0.000 0.210 451 L C 2.656 179.560 176.870 0.056 0.000 1.092 451 L CA 1.507 56.314 54.840 -0.056 0.000 0.759 451 L CB -0.546 41.483 42.059 -0.051 0.000 0.903 451 L HN 0.779 nan 8.230 nan 0.000 0.435 452 E N -0.699 119.502 120.200 0.002 0.000 2.318 452 E HA 0.142 4.491 4.350 -0.002 0.000 0.193 452 E C 1.186 177.851 176.600 0.107 0.000 0.998 452 E CA 0.389 56.837 56.400 0.080 0.000 0.859 452 E CB 0.240 29.923 29.700 -0.028 0.000 0.812 452 E HN 0.454 nan 8.360 nan 0.000 0.492 453 G N 0.632 109.385 108.800 -0.079 0.000 2.593 453 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.237 453 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.237 453 G C 0.268 175.005 174.900 -0.271 0.000 1.312 453 G CA 0.087 45.073 45.100 -0.190 0.000 0.896 453 G HN 0.155 nan 8.290 nan 0.000 0.574 454 Y N 1.383 121.599 120.300 -0.139 0.000 2.193 454 Y HA -0.046 4.503 4.550 -0.002 0.000 0.285 454 Y C 0.778 176.337 175.900 -0.568 0.000 1.166 454 Y CA 2.511 60.393 58.100 -0.363 0.000 1.181 454 Y CB -1.620 36.875 38.460 0.058 0.000 0.976 454 Y HN 0.360 nan 8.280 nan 0.000 0.520 455 P HA -0.165 nan 4.420 nan 0.000 0.223 455 P C 1.327 178.539 177.300 -0.147 0.000 1.144 455 P CA 1.823 64.974 63.100 0.085 0.000 0.783 455 P CB -0.148 31.683 31.700 0.218 0.000 0.771 456 A N 0.050 122.690 122.820 -0.299 0.000 1.978 456 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 456 A C 2.409 179.674 177.584 -0.531 0.000 1.170 456 A CA 1.920 53.732 52.037 -0.376 0.000 0.636 456 A CB -1.824 16.913 19.000 -0.439 0.000 0.810 456 A HN 0.303 nan 8.150 nan 0.000 0.448 457 G N -0.804 107.453 108.800 -0.906 0.000 2.509 457 G HA2 0.090 4.049 3.960 -0.002 0.000 0.218 457 G HA3 0.090 4.049 3.960 -0.002 0.000 0.218 457 G C 1.327 176.220 174.900 -0.012 0.000 1.124 457 G CA 1.044 45.514 45.100 -1.050 0.000 0.776 457 G HN 0.684 nan 8.290 nan 0.000 0.547 458 G N 0.203 109.017 108.800 0.023 0.000 2.443 458 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.219 458 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.219 458 G C 1.620 176.558 174.900 0.063 0.000 1.131 458 G CA 1.034 46.258 45.100 0.207 0.000 0.775 458 G HN 0.394 nan 8.290 nan 0.000 0.547 459 S N -0.269 115.433 115.700 0.004 0.000 2.597 459 S HA 0.360 4.828 4.470 -0.002 0.000 0.224 459 S C 0.238 174.907 174.600 0.114 0.000 0.955 459 S CA -0.234 57.989 58.200 0.038 0.000 0.933 459 S CB 0.090 63.266 63.200 -0.040 0.000 0.788 459 S HN 0.190 nan 8.310 nan 0.000 0.488 460 L N 2.695 124.007 121.223 0.149 0.000 2.495 460 L HA 0.342 4.680 4.340 -0.002 0.000 0.248 460 L C -2.603 174.629 176.870 0.604 0.000 1.229 460 L CA -1.515 53.517 54.840 0.321 0.000 0.942 460 L CB 1.394 43.541 42.059 0.148 0.000 1.242 460 L HN -0.156 nan 8.230 nan 0.000 0.484 461 P HA 0.011 nan 4.420 nan 0.000 0.212 461 P C -0.805 176.929 177.300 0.723 0.000 1.816 461 P CA -0.177 63.157 63.100 0.390 0.000 0.944 461 P CB -0.266 31.468 31.700 0.056 0.000 1.896 462 Y N 2.322 123.017 120.300 0.659 0.000 2.365 462 Y HA 0.332 4.881 4.550 -0.003 0.000 0.340 462 Y C 0.525 176.660 175.900 0.392 0.000 1.016 462 Y CA -1.539 56.826 58.100 0.443 0.000 1.196 462 Y CB 0.694 39.365 38.460 0.352 0.000 1.167 462 Y HN 0.092 nan 8.280 nan 0.000 0.509 463 S N 5.079 120.989 115.700 0.350 0.000 2.578 463 S HA 0.265 4.733 4.470 -0.002 0.000 0.283 463 S C 0.954 175.416 174.600 -0.229 0.000 1.195 463 S CA -0.799 57.393 58.200 -0.012 0.000 1.050 463 S CB 1.342 64.629 63.200 0.145 0.000 1.012 463 S HN 0.696 nan 8.310 nan 0.000 0.511 464 I N 2.298 122.688 120.570 -0.299 0.000 2.286 464 I HA -0.129 4.039 4.170 -0.002 0.000 0.248 464 I C 2.298 178.311 176.117 -0.174 0.000 1.115 464 I CA 1.740 62.878 61.300 -0.270 0.000 1.392 464 I CB -0.667 37.178 38.000 -0.258 0.000 1.065 464 I HN 0.846 nan 8.210 nan 0.000 0.418 465 Q N -0.410 119.320 119.800 -0.118 0.000 2.096 465 Q HA -0.188 4.150 4.340 -0.002 0.000 0.204 465 Q C 2.200 178.188 176.000 -0.020 0.000 0.982 465 Q CA 2.666 58.438 55.803 -0.052 0.000 0.850 465 Q CB -0.729 28.002 28.738 -0.012 0.000 0.901 465 Q HN 0.470 nan 8.270 nan 0.000 0.422 466 T N 0.113 114.672 114.554 0.008 0.000 2.809 466 T HA -0.025 4.324 4.350 -0.002 0.000 0.260 466 T C 1.866 176.585 174.700 0.032 0.000 1.039 466 T CA 1.045 63.188 62.100 0.072 0.000 1.141 466 T CB -0.403 68.590 68.868 0.208 0.000 0.869 466 T HN 0.400 nan 8.240 nan 0.000 0.437 467 A N 2.236 124.977 122.820 -0.131 0.000 1.933 467 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 467 A C 2.184 179.720 177.584 -0.079 0.000 1.175 467 A CA 1.880 53.800 52.037 -0.194 0.000 0.628 467 A CB -0.572 18.056 19.000 -0.621 0.000 0.814 467 A HN 0.774 nan 8.150 nan 0.000 0.444 468 E N -0.205 119.944 120.200 -0.085 0.000 2.274 468 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 468 E C 1.470 178.049 176.600 -0.036 0.000 0.996 468 E CA 1.006 57.373 56.400 -0.055 0.000 0.840 468 E CB -0.217 29.448 29.700 -0.057 0.000 0.772 468 E HN 0.538 nan 8.360 nan 0.000 0.491 469 K N 0.558 120.943 120.400 -0.024 0.000 2.432 469 K HA -0.044 4.274 4.320 -0.002 0.000 0.196 469 K C 0.912 177.532 176.600 0.032 0.000 1.038 469 K CA 0.763 57.058 56.287 0.013 0.000 0.986 469 K CB 0.212 32.728 32.500 0.026 0.000 0.782 469 K HN 0.394 nan 8.250 nan 0.000 0.485 470 Q N -1.139 118.606 119.800 -0.092 0.000 2.409 470 Q HA 0.201 4.539 4.340 -0.002 0.000 0.345 470 Q C -0.175 175.379 176.000 -0.743 0.000 0.847 470 Q CA -0.160 55.455 55.803 -0.313 0.000 1.092 470 Q CB -0.057 28.448 28.738 -0.388 0.000 1.377 470 Q HN -0.056 nan 8.270 nan 0.000 0.399 471 N N 1.242 119.704 118.700 -0.397 0.000 2.348 471 N HA -0.139 4.599 4.740 -0.002 0.000 0.185 471 N C 1.400 176.628 175.510 -0.469 0.000 1.019 471 N CA 2.178 54.949 53.050 -0.466 0.000 0.880 471 N CB 0.032 38.449 38.487 -0.118 0.000 0.965 471 N HN 0.706 nan 8.380 nan 0.000 0.437 472 W N 0.106 121.282 121.300 -0.207 0.000 2.338 472 W HA -0.173 4.486 4.660 -0.001 0.000 0.304 472 W C 1.536 178.004 176.519 -0.085 0.000 1.212 472 W CA 0.125 57.409 57.345 -0.102 0.000 1.264 472 W CB -1.317 28.129 29.460 -0.023 0.000 1.142 472 W HN 0.103 nan 8.180 nan 0.000 0.512 473 L N 1.982 122.577 121.223 -1.046 0.000 2.089 473 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 473 L C 2.584 179.195 176.870 -0.432 0.000 1.079 473 L CA 2.429 56.761 54.840 -0.848 0.000 0.758 473 L CB -1.255 40.027 42.059 -1.295 0.000 0.891 473 L HN 0.099 nan 8.230 nan 0.000 0.433 474 H N -1.511 117.209 119.070 -0.582 0.000 2.521 474 H HA -0.039 4.516 4.556 -0.002 0.000 0.286 474 H C 2.020 177.161 175.328 -0.313 0.000 1.034 474 H CA 0.659 56.299 56.048 -0.680 0.000 1.278 474 H CB -0.102 29.414 29.762 -0.410 0.000 1.386 474 H HN 0.504 nan 8.280 nan 0.000 0.567 475 S N 0.080 115.736 115.700 -0.075 0.000 2.515 475 S HA -0.118 4.350 4.470 -0.002 0.000 0.231 475 S C 1.079 175.558 174.600 -0.202 0.000 0.987 475 S CA 0.537 58.660 58.200 -0.129 0.000 0.936 475 S CB -0.229 62.877 63.200 -0.157 0.000 0.766 475 S HN 0.447 nan 8.310 nan 0.000 0.528 476 Y N 0.610 120.938 120.300 0.046 0.000 2.511 476 Y HA 0.377 4.925 4.550 -0.003 0.000 0.279 476 Y C 0.600 176.706 175.900 0.342 0.000 1.157 476 Y CA -0.721 57.501 58.100 0.204 0.000 1.300 476 Y CB -0.165 38.476 38.460 0.302 0.000 1.052 476 Y HN 0.210 nan 8.280 nan 0.000 0.529 477 F N -0.165 119.720 119.950 -0.108 0.000 2.384 477 F HA 0.305 4.831 4.527 -0.002 0.000 0.338 477 F C 0.063 175.500 175.800 -0.606 0.000 1.103 477 F CA -0.605 57.191 58.000 -0.339 0.000 1.157 477 F CB 0.644 39.196 39.000 -0.747 0.000 1.167 477 F HN 0.003 nan 8.300 nan 0.000 0.529 478 H N 0.891 119.910 119.070 -0.085 0.000 2.821 478 H HA 0.319 4.873 4.556 -0.002 0.000 0.373 478 H C -0.823 174.655 175.328 0.250 0.000 1.165 478 H CA -1.111 55.011 56.048 0.124 0.000 1.154 478 H CB 1.518 31.363 29.762 0.138 0.000 1.765 478 H HN 0.412 nan 8.280 nan 0.000 0.549 479 K N 0.764 121.423 120.400 0.432 0.000 2.230 479 K HA 0.003 4.321 4.320 -0.002 0.000 0.253 479 K C -0.335 176.365 176.600 0.167 0.000 1.008 479 K CA -0.444 56.023 56.287 0.301 0.000 0.910 479 K CB 1.149 33.741 32.500 0.154 0.000 0.994 479 K HN 0.484 nan 8.250 nan 0.000 0.495 480 W N 2.053 123.306 121.300 -0.078 0.000 2.335 480 W HA 0.198 4.856 4.660 -0.003 0.000 0.306 480 W C -0.882 175.570 176.519 -0.112 0.000 1.216 480 W CA -0.010 57.240 57.345 -0.157 0.000 1.237 480 W CB 1.174 30.503 29.460 -0.218 0.000 1.243 480 W HN 0.433 nan 8.180 nan 0.000 0.493 481 S N 4.463 119.723 115.700 -0.732 0.000 2.619 481 S HA 0.710 5.178 4.470 -0.002 0.000 0.280 481 S C -0.592 173.534 174.600 -0.789 0.000 1.150 481 S CA -0.198 57.646 58.200 -0.595 0.000 0.978 481 S CB 1.359 64.383 63.200 -0.293 0.000 1.041 481 S HN 0.712 nan 8.310 nan 0.000 0.485 482 A N 4.015 126.457 122.820 -0.630 0.000 3.106 482 A HA 0.387 4.706 4.320 -0.002 0.000 0.227 482 A C 0.861 178.260 177.584 -0.309 0.000 0.920 482 A CA -0.301 51.432 52.037 -0.506 0.000 1.088 482 A CB 0.090 18.734 19.000 -0.593 0.000 1.233 482 A HN 0.694 nan 8.150 nan 0.000 0.503 483 E N -0.140 119.912 120.200 -0.247 0.000 2.118 483 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 483 E C 1.959 178.468 176.600 -0.152 0.000 0.992 483 E CA 1.842 58.129 56.400 -0.188 0.000 0.804 483 E CB -0.426 29.197 29.700 -0.129 0.000 0.741 483 E HN 0.627 nan 8.360 nan 0.000 0.458 484 T N 0.561 115.044 114.554 -0.118 0.000 2.737 484 T HA -0.153 4.195 4.350 -0.002 0.000 0.269 484 T C 1.735 176.437 174.700 0.003 0.000 1.040 484 T CA 2.110 64.191 62.100 -0.032 0.000 1.142 484 T CB -0.069 68.787 68.868 -0.020 0.000 0.861 484 T HN 0.250 nan 8.240 nan 0.000 0.456 485 S N -1.201 114.411 115.700 -0.146 0.000 2.559 485 S HA 0.479 4.948 4.470 -0.002 0.000 0.226 485 S C 1.481 175.831 174.600 -0.416 0.000 1.000 485 S CA 0.501 58.573 58.200 -0.212 0.000 0.948 485 S CB 0.234 63.145 63.200 -0.481 0.000 0.870 485 S HN 1.017 nan 8.310 nan 0.000 0.497 486 G N 1.851 110.286 108.800 -0.608 0.000 2.176 486 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.252 486 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.252 486 G C 0.365 174.963 174.900 -0.504 0.000 1.024 486 G CA 0.232 44.730 45.100 -1.004 0.000 0.755 486 G HN 0.553 nan 8.290 nan 0.000 0.507 487 R N -0.440 119.892 120.500 -0.280 0.000 2.629 487 R HA 0.294 4.633 4.340 -0.002 0.000 0.408 487 R C 1.986 178.341 176.300 0.092 0.000 1.057 487 R CA 0.427 56.483 56.100 -0.074 0.000 1.119 487 R CB 0.241 30.546 30.300 0.009 0.000 1.403 487 R HN 0.232 nan 8.270 nan 0.000 0.576 488 S N 1.148 116.812 115.700 -0.060 0.000 2.419 488 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 488 S C 1.268 175.944 174.600 0.126 0.000 1.019 488 S CA 1.109 59.290 58.200 -0.032 0.000 0.982 488 S CB -0.044 63.078 63.200 -0.130 0.000 0.789 488 S HN 0.396 nan 8.310 nan 0.000 0.490 489 N N 0.978 119.698 118.700 0.032 0.000 2.280 489 N HA 0.227 4.966 4.740 -0.002 0.000 0.192 489 N C -0.085 175.400 175.510 -0.042 0.000 1.109 489 N CA 0.120 53.158 53.050 -0.019 0.000 0.855 489 N CB 0.329 38.777 38.487 -0.065 0.000 0.974 489 N HN 0.264 nan 8.380 nan 0.000 0.482 490 A N 1.706 124.532 122.820 0.009 0.000 2.341 490 A HA 0.398 4.717 4.320 -0.002 0.000 0.326 490 A C 0.489 177.959 177.584 -0.190 0.000 1.402 490 A CA -0.520 51.474 52.037 -0.072 0.000 0.957 490 A CB 0.184 19.157 19.000 -0.046 0.000 1.151 490 A HN -0.030 nan 8.150 nan 0.000 0.533 491 M N 4.079 123.483 119.600 -0.328 0.000 2.251 491 M HA 0.127 4.606 4.480 -0.002 0.000 0.343 491 M C -2.175 173.713 176.300 -0.686 0.000 1.245 491 M CA -2.136 52.815 55.300 -0.581 0.000 1.061 491 M CB -0.345 31.965 32.600 -0.483 0.000 1.723 491 M HN 0.372 nan 8.290 nan 0.000 0.449 492 P HA 0.028 nan 4.420 nan 0.000 0.271 492 P C -0.060 176.975 177.300 -0.442 0.000 1.226 492 P CA 0.401 62.916 63.100 -0.974 0.000 0.765 492 P CB 0.388 31.202 31.700 -1.478 0.000 0.835 493 H N 3.179 122.047 119.070 -0.338 0.000 2.893 493 H HA 0.302 4.857 4.556 -0.002 0.000 0.270 493 H C 0.458 175.729 175.328 -0.095 0.000 1.095 493 H CA -0.513 55.422 56.048 -0.189 0.000 1.186 493 H CB 0.640 30.297 29.762 -0.174 0.000 1.562 493 H HN 0.347 nan 8.280 nan 0.000 0.536 494 I N 2.195 122.717 120.570 -0.081 0.000 2.882 494 I HA 0.084 4.252 4.170 -0.002 0.000 0.286 494 I C -0.761 175.368 176.117 0.019 0.000 1.139 494 I CA -0.114 61.209 61.300 0.037 0.000 1.379 494 I CB 0.443 38.549 38.000 0.176 0.000 1.410 494 I HN 0.038 nan 8.210 nan 0.000 0.594 495 K N 4.450 124.924 120.400 0.124 0.000 2.397 495 K HA 0.541 4.860 4.320 -0.002 0.000 0.253 495 K C -1.079 175.638 176.600 0.196 0.000 0.932 495 K CA -0.614 55.761 56.287 0.148 0.000 0.795 495 K CB 2.116 34.775 32.500 0.265 0.000 1.159 495 K HN 0.661 nan 8.250 nan 0.000 0.424 496 T N -1.105 113.439 114.554 -0.016 0.000 2.900 496 T HA 0.682 5.031 4.350 -0.002 0.000 0.303 496 T C -1.268 173.196 174.700 -0.394 0.000 1.142 496 T CA -0.868 61.200 62.100 -0.053 0.000 1.007 496 T CB 0.634 69.522 68.868 0.034 0.000 1.156 496 T HN 0.397 nan 8.240 nan 0.000 0.490 497 Y N 1.450 121.732 120.300 -0.030 0.000 2.492 497 Y HA 0.764 5.312 4.550 -0.002 0.000 0.346 497 Y C 0.047 175.809 175.900 -0.229 0.000 0.997 497 Y CA -1.236 56.897 58.100 0.055 0.000 1.025 497 Y CB 2.414 41.059 38.460 0.309 0.000 1.263 497 Y HN 1.082 nan 8.280 nan 0.000 0.454 498 M N 0.881 120.277 119.600 -0.341 0.000 2.880 498 M HA 0.750 5.229 4.480 -0.002 0.000 0.269 498 M C -1.861 173.877 176.300 -0.936 0.000 1.248 498 M CA -1.021 53.787 55.300 -0.820 0.000 0.821 498 M CB 2.759 35.147 32.600 -0.354 0.000 1.650 498 M HN 0.487 nan 8.290 nan 0.000 0.479 499 R N 1.191 121.083 120.500 -1.014 0.000 2.513 499 R HA 0.613 4.951 4.340 -0.002 0.000 0.283 499 R C -2.996 173.170 176.300 -0.224 0.000 1.535 499 R CA -1.245 54.480 56.100 -0.626 0.000 1.315 499 R CB 1.105 30.903 30.300 -0.836 0.000 1.163 499 R HN 0.394 nan 8.270 nan 0.000 0.573 500 P HA 0.199 nan 4.420 nan 0.000 0.276 500 P C -0.617 176.298 177.300 -0.641 0.000 1.244 500 P CA -0.471 62.430 63.100 -0.331 0.000 0.801 500 P CB 1.198 32.689 31.700 -0.348 0.000 1.006 501 S N 1.314 116.349 115.700 -1.107 0.000 2.600 501 S HA 0.193 4.661 4.470 -0.002 0.000 0.265 501 S C -1.716 172.148 174.600 -1.226 0.000 1.325 501 S CA -0.751 56.312 58.200 -1.893 0.000 1.002 501 S CB -0.631 61.637 63.200 -1.554 0.000 0.921 501 S HN 0.275 nan 8.310 nan 0.000 0.554 502 P HA -0.088 nan 4.420 nan 0.000 0.219 502 P C 0.616 177.609 177.300 -0.512 0.000 1.146 502 P CA 1.325 64.040 63.100 -0.642 0.000 0.808 502 P CB -0.155 31.325 31.700 -0.368 0.000 0.779 503 D N -2.165 117.982 120.400 -0.422 0.000 2.340 503 D HA -0.017 4.621 4.640 -0.002 0.000 0.217 503 D C 0.349 176.624 176.300 -0.041 0.000 1.081 503 D CA -0.648 53.255 54.000 -0.161 0.000 0.842 503 D CB -1.015 39.717 40.800 -0.113 0.000 0.934 503 D HN 0.125 nan 8.370 nan 0.000 0.511 504 F N 0.268 120.052 119.950 -0.276 0.000 2.973 504 F HA -0.316 4.210 4.527 -0.002 0.000 0.299 504 F C 1.780 177.460 175.800 -0.200 0.000 0.737 504 F CA 0.871 58.721 58.000 -0.250 0.000 1.151 504 F CB -2.295 36.573 39.000 -0.221 0.000 1.440 504 F HN 0.214 nan 8.300 nan 0.000 0.367 505 S N -0.738 114.909 115.700 -0.089 0.000 2.501 505 S HA 0.094 4.563 4.470 -0.002 0.000 0.220 505 S C 0.616 175.174 174.600 -0.070 0.000 0.997 505 S CA 0.611 58.774 58.200 -0.062 0.000 0.919 505 S CB 0.237 63.398 63.200 -0.064 0.000 0.778 505 S HN 0.558 nan 8.310 nan 0.000 0.523 506 K N 0.797 121.110 120.400 -0.144 0.000 2.495 506 K HA 0.727 5.045 4.320 -0.002 0.000 0.268 506 K C -1.079 175.459 176.600 -0.103 0.000 1.008 506 K CA -1.256 54.987 56.287 -0.072 0.000 0.882 506 K CB 1.563 34.051 32.500 -0.020 0.000 1.443 506 K HN 0.301 nan 8.250 nan 0.000 0.447 507 I N -3.028 117.568 120.570 0.042 0.000 2.647 507 I HA 0.549 4.717 4.170 -0.002 0.000 0.295 507 I C 0.298 176.494 176.117 0.132 0.000 1.078 507 I CA -1.058 60.277 61.300 0.058 0.000 1.048 507 I CB 2.361 40.362 38.000 0.002 0.000 1.239 507 I HN 0.787 nan 8.210 nan 0.000 0.421 508 A N 5.130 128.031 122.820 0.135 0.000 2.072 508 A HA 0.240 4.559 4.320 -0.002 0.000 0.216 508 A C 0.331 177.977 177.584 0.104 0.000 1.156 508 A CA 0.767 52.832 52.037 0.047 0.000 0.701 508 A CB -0.012 18.979 19.000 -0.015 0.000 0.816 508 A HN 0.931 nan 8.150 nan 0.000 0.458 509 W N -4.724 116.596 121.300 0.033 0.000 3.064 509 W HA 0.563 5.222 4.660 -0.003 0.000 0.328 509 W C -2.446 174.160 176.519 0.146 0.000 1.210 509 W CA -1.684 55.714 57.345 0.087 0.000 1.178 509 W CB 0.050 29.535 29.460 0.042 0.000 1.416 509 W HN -0.026 nan 8.180 nan 0.000 0.568 510 F N 2.898 123.064 119.950 0.360 0.000 2.561 510 F HA 0.670 5.196 4.527 -0.002 0.000 0.313 510 F C -1.596 174.494 175.800 0.482 0.000 1.126 510 F CA -1.043 57.029 58.000 0.121 0.000 0.918 510 F CB 1.836 40.388 39.000 -0.748 0.000 1.199 510 F HN 0.271 nan 8.300 nan 0.000 0.444 511 L N 7.505 128.822 121.223 0.158 0.000 2.349 511 L HA 0.730 5.068 4.340 -0.002 0.000 0.278 511 L C -1.738 175.232 176.870 0.167 0.000 0.996 511 L CA -0.756 54.262 54.840 0.296 0.000 0.825 511 L CB 1.523 43.835 42.059 0.422 0.000 1.243 511 L HN 0.459 nan 8.230 nan 0.000 0.412 512 V N 5.502 125.664 119.914 0.412 0.000 2.483 512 V HA 0.880 4.999 4.120 -0.002 0.000 0.295 512 V C -0.352 175.965 176.094 0.371 0.000 1.035 512 V CA 0.459 63.034 62.300 0.459 0.000 0.896 512 V CB 1.776 34.022 31.823 0.706 0.000 0.986 512 V HN 1.045 nan 8.190 nan 0.000 0.447 513 T N 2.345 117.101 114.554 0.336 0.000 2.749 513 T HA 0.274 4.623 4.350 -0.002 0.000 0.310 513 T C 0.708 175.507 174.700 0.164 0.000 1.496 513 T CA 0.202 62.434 62.100 0.219 0.000 1.006 513 T CB 1.478 70.470 68.868 0.206 0.000 1.457 513 T HN 1.037 nan 8.240 nan 0.000 0.497 514 S N 0.815 116.547 115.700 0.054 0.000 2.527 514 S HA 0.393 4.861 4.470 -0.002 0.000 0.222 514 S C 1.056 175.736 174.600 0.134 0.000 0.985 514 S CA 0.283 58.498 58.200 0.024 0.000 0.921 514 S CB -0.291 62.838 63.200 -0.118 0.000 0.772 514 S HN 1.084 nan 8.310 nan 0.000 0.529 515 A N 2.730 125.572 122.820 0.036 0.000 2.444 515 A HA 0.391 4.710 4.320 -0.002 0.000 0.273 515 A C 0.471 178.171 177.584 0.192 0.000 1.136 515 A CA -0.554 51.407 52.037 -0.127 0.000 0.799 515 A CB -0.038 18.458 19.000 -0.840 0.000 1.081 515 A HN 0.435 nan 8.150 nan 0.000 0.509 516 N N 0.712 119.473 118.700 0.101 0.000 2.366 516 N HA 0.184 4.922 4.740 -0.002 0.000 0.277 516 N C -0.380 175.249 175.510 0.199 0.000 1.275 516 N CA -0.448 52.719 53.050 0.195 0.000 0.964 516 N CB 0.474 38.980 38.487 0.031 0.000 1.167 516 N HN 0.554 nan 8.380 nan 0.000 0.568 517 L N 1.245 122.385 121.223 -0.138 0.000 2.387 517 L HA 0.174 4.512 4.340 -0.002 0.000 0.267 517 L C -0.349 176.362 176.870 -0.265 0.000 1.197 517 L CA 0.222 54.865 54.840 -0.329 0.000 1.070 517 L CB -1.050 40.319 42.059 -1.150 0.000 1.349 517 L HN 0.526 nan 8.230 nan 0.000 0.422 518 S N 0.865 116.498 115.700 -0.112 0.000 2.579 518 S HA 0.490 4.959 4.470 -0.002 0.000 0.272 518 S C 0.551 174.949 174.600 -0.338 0.000 1.141 518 S CA -0.938 57.096 58.200 -0.277 0.000 0.843 518 S CB 1.577 64.652 63.200 -0.208 0.000 1.122 518 S HN 0.374 nan 8.310 nan 0.000 0.468 519 K N 0.877 120.895 120.400 -0.636 0.000 2.097 519 K HA 0.096 4.414 4.320 -0.002 0.000 0.205 519 K C 2.351 178.842 176.600 -0.182 0.000 1.050 519 K CA 1.282 57.228 56.287 -0.568 0.000 0.938 519 K CB -0.616 31.432 32.500 -0.754 0.000 0.718 519 K HN 0.706 nan 8.250 nan 0.000 0.442 520 A N 1.583 124.294 122.820 -0.181 0.000 1.903 520 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 520 A C 2.355 179.883 177.584 -0.094 0.000 1.191 520 A CA 2.359 54.331 52.037 -0.108 0.000 0.638 520 A CB -0.864 18.079 19.000 -0.095 0.000 0.823 520 A HN 0.368 nan 8.150 nan 0.000 0.451 521 A N -2.534 120.212 122.820 -0.123 0.000 1.878 521 A HA 0.041 4.359 4.320 -0.002 0.000 0.213 521 A C 1.942 179.425 177.584 -0.168 0.000 1.192 521 A CA 1.077 52.992 52.037 -0.204 0.000 0.619 521 A CB -0.651 18.158 19.000 -0.317 0.000 0.837 521 A HN 0.716 nan 8.150 nan 0.000 0.446 522 W N -0.831 120.536 121.300 0.113 0.000 2.812 522 W HA 0.397 5.055 4.660 -0.002 0.000 0.263 522 W C 1.059 177.840 176.519 0.437 0.000 1.284 522 W CA 1.091 58.624 57.345 0.315 0.000 1.430 522 W CB 0.337 30.085 29.460 0.481 0.000 1.088 522 W HN 0.645 nan 8.180 nan 0.000 0.623 523 G N 0.567 109.684 108.800 0.528 0.000 2.784 523 G HA2 0.298 4.257 3.960 -0.002 0.000 0.686 523 G HA3 0.298 4.257 3.960 -0.002 0.000 0.686 523 G C -1.189 174.073 174.900 0.604 0.000 1.156 523 G CA -0.813 44.555 45.100 0.447 0.000 0.757 523 G HN 0.459 nan 8.290 nan 0.000 0.642 524 A N 1.939 124.979 122.820 0.366 0.000 2.401 524 A HA 0.876 5.195 4.320 -0.002 0.000 0.310 524 A C 0.049 177.815 177.584 0.304 0.000 1.075 524 A CA -0.697 51.581 52.037 0.402 0.000 0.746 524 A CB 1.415 20.475 19.000 0.100 0.000 1.277 524 A HN 1.374 nan 8.150 nan 0.000 0.425 525 L N 2.038 123.470 121.223 0.348 0.000 2.319 525 L HA 0.319 4.657 4.340 -0.002 0.000 0.280 525 L C 0.487 177.436 176.870 0.132 0.000 1.099 525 L CA 0.221 55.194 54.840 0.221 0.000 0.828 525 L CB 0.773 42.987 42.059 0.258 0.000 1.150 525 L HN 0.818 nan 8.230 nan 0.000 0.442 526 E N 2.759 123.003 120.200 0.072 0.000 2.316 526 E HA 0.317 4.665 4.350 -0.002 0.000 0.258 526 E C -0.647 175.967 176.600 0.024 0.000 0.952 526 E CA -1.048 55.375 56.400 0.038 0.000 0.818 526 E CB 1.345 31.051 29.700 0.011 0.000 1.260 526 E HN 0.281 nan 8.360 nan 0.000 0.416 527 K N 1.946 122.353 120.400 0.012 0.000 3.730 527 K HA -0.273 4.045 4.320 -0.002 0.000 0.276 527 K C -0.716 175.892 176.600 0.014 0.000 0.904 527 K CA 0.448 56.739 56.287 0.007 0.000 0.741 527 K CB -1.288 31.209 32.500 -0.004 0.000 1.542 527 K HN 0.620 nan 8.250 nan 0.000 0.446 528 N N -0.533 118.181 118.700 0.022 0.000 2.727 528 N HA -0.201 4.537 4.740 -0.002 0.000 0.249 528 N C 0.572 176.103 175.510 0.036 0.000 1.048 528 N CA 1.895 54.961 53.050 0.027 0.000 0.714 528 N CB -1.126 37.371 38.487 0.018 0.000 0.959 528 N HN 0.898 nan 8.380 nan 0.000 0.544 529 G N -2.258 106.572 108.800 0.050 0.000 2.160 529 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.251 529 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.251 529 G C 0.854 175.773 174.900 0.031 0.000 1.008 529 G CA 1.372 46.511 45.100 0.065 0.000 0.724 529 G HN 0.926 nan 8.290 nan 0.000 0.514 530 T N -3.735 110.824 114.554 0.009 0.000 3.014 530 T HA 0.444 4.793 4.350 -0.002 0.000 0.250 530 T C 0.762 175.440 174.700 -0.037 0.000 1.060 530 T CA 0.891 62.983 62.100 -0.013 0.000 1.040 530 T CB 0.741 69.605 68.868 -0.006 0.000 0.971 530 T HN 0.463 nan 8.240 nan 0.000 0.497 531 Q N 0.448 120.229 119.800 -0.031 0.000 2.356 531 Q HA 0.626 4.964 4.340 -0.002 0.000 0.270 531 Q C -2.063 173.919 176.000 -0.030 0.000 1.058 531 Q CA -1.019 54.764 55.803 -0.035 0.000 0.802 531 Q CB 2.247 30.966 28.738 -0.031 0.000 1.303 531 Q HN 0.219 nan 8.270 nan 0.000 0.444 532 L N 3.738 124.951 121.223 -0.017 0.000 2.272 532 L HA 0.447 4.786 4.340 -0.002 0.000 0.289 532 L C -1.107 175.842 176.870 0.132 0.000 1.032 532 L CA 0.015 54.881 54.840 0.043 0.000 0.810 532 L CB 1.351 43.386 42.059 -0.040 0.000 1.205 532 L HN 0.659 nan 8.230 nan 0.000 0.422 533 M N 6.783 126.446 119.600 0.105 0.000 2.088 533 M HA 0.438 4.917 4.480 -0.002 0.000 0.346 533 M C -1.299 175.060 176.300 0.097 0.000 1.111 533 M CA -0.285 55.046 55.300 0.052 0.000 1.017 533 M CB 0.736 33.335 32.600 -0.002 0.000 1.568 533 M HN 0.526 nan 8.290 nan 0.000 0.445 534 I N 4.921 125.553 120.570 0.102 0.000 2.474 534 I HA 0.357 4.525 4.170 -0.002 0.000 0.294 534 I C 0.897 176.989 176.117 -0.043 0.000 1.005 534 I CA -0.444 60.896 61.300 0.067 0.000 1.113 534 I CB 2.008 40.083 38.000 0.124 0.000 1.289 534 I HN 0.702 nan 8.210 nan 0.000 0.436 535 R N 2.010 122.472 120.500 -0.064 0.000 2.237 535 R HA 0.242 4.580 4.340 -0.002 0.000 0.195 535 R C 0.062 176.284 176.300 -0.130 0.000 0.956 535 R CA 0.277 56.328 56.100 -0.080 0.000 1.029 535 R CB 0.394 30.677 30.300 -0.027 0.000 0.972 535 R HN 0.561 nan 8.270 nan 0.000 0.493 536 S N -0.856 114.746 115.700 -0.163 0.000 2.709 536 S HA 0.427 4.896 4.470 -0.002 0.000 0.302 536 S C -1.227 173.210 174.600 -0.271 0.000 1.127 536 S CA -0.739 57.364 58.200 -0.162 0.000 0.905 536 S CB 1.089 64.240 63.200 -0.082 0.000 1.151 536 S HN 0.019 nan 8.310 nan 0.000 0.510 537 Y N 1.516 121.765 120.300 -0.084 0.000 2.350 537 Y HA 0.481 5.030 4.550 -0.002 0.000 0.340 537 Y C 0.784 176.640 175.900 -0.073 0.000 1.006 537 Y CA -0.175 57.876 58.100 -0.082 0.000 1.166 537 Y CB 0.690 39.083 38.460 -0.113 0.000 1.168 537 Y HN 0.418 nan 8.280 nan 0.000 0.502 538 E N 3.083 123.324 120.200 0.069 0.000 2.367 538 E HA 0.607 4.955 4.350 -0.002 0.000 0.273 538 E C -1.740 174.799 176.600 -0.101 0.000 0.903 538 E CA -1.044 55.331 56.400 -0.041 0.000 0.764 538 E CB 3.291 32.887 29.700 -0.173 0.000 1.252 538 E HN 0.439 nan 8.360 nan 0.000 0.446 539 L N 0.201 121.330 121.223 -0.156 0.000 2.513 539 L HA 0.740 5.079 4.340 -0.002 0.000 0.261 539 L C -0.675 176.126 176.870 -0.115 0.000 0.945 539 L CA -0.057 54.642 54.840 -0.235 0.000 0.848 539 L CB 2.138 43.950 42.059 -0.412 0.000 1.334 539 L HN 0.657 nan 8.230 nan 0.000 0.407 540 G N 2.029 110.779 108.800 -0.083 0.000 2.708 540 G HA2 0.677 4.635 3.960 -0.002 0.000 0.289 540 G HA3 0.677 4.635 3.960 -0.002 0.000 0.289 540 G C -1.700 173.187 174.900 -0.022 0.000 1.416 540 G CA -0.117 44.992 45.100 0.015 0.000 0.829 540 G HN 0.992 nan 8.290 nan 0.000 0.480 541 V N -1.783 118.115 119.914 -0.026 0.000 2.604 541 V HA 0.853 4.971 4.120 -0.002 0.000 0.305 541 V C -0.846 175.110 176.094 -0.230 0.000 1.043 541 V CA -1.123 61.032 62.300 -0.242 0.000 0.888 541 V CB 1.399 32.842 31.823 -0.633 0.000 0.995 541 V HN 0.876 nan 8.190 nan 0.000 0.429 542 L N 4.932 126.027 121.223 -0.214 0.000 2.313 542 L HA 0.740 5.078 4.340 -0.002 0.000 0.283 542 L C -1.080 175.756 176.870 -0.057 0.000 1.013 542 L CA -0.196 54.624 54.840 -0.033 0.000 0.816 542 L CB 1.260 43.319 42.059 -0.001 0.000 1.236 542 L HN 0.630 nan 8.230 nan 0.000 0.419 543 F N 6.134 126.279 119.950 0.325 0.000 2.371 543 F HA 0.469 4.994 4.527 -0.002 0.000 0.363 543 F C -0.161 175.970 175.800 0.553 0.000 1.122 543 F CA -0.392 57.874 58.000 0.443 0.000 1.129 543 F CB 0.750 39.990 39.000 0.400 0.000 1.173 543 F HN 0.230 nan 8.300 nan 0.000 0.489 544 L N 6.121 127.717 121.223 0.622 0.000 2.296 544 L HA 0.342 4.680 4.340 -0.002 0.000 0.286 544 L C -1.619 175.468 176.870 0.360 0.000 1.023 544 L CA -1.877 53.195 54.840 0.386 0.000 0.812 544 L CB 2.156 44.353 42.059 0.230 0.000 1.223 544 L HN 0.312 nan 8.230 nan 0.000 0.421 545 P HA -0.196 nan 4.420 nan 0.000 0.216 545 P C 1.598 178.940 177.300 0.071 0.000 1.150 545 P CA 1.284 64.207 63.100 -0.295 0.000 0.843 545 P CB 0.231 31.539 31.700 -0.653 0.000 0.787 546 S N -0.217 115.528 115.700 0.074 0.000 2.402 546 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 546 S C 2.067 176.761 174.600 0.158 0.000 1.030 546 S CA 1.337 59.603 58.200 0.111 0.000 1.003 546 S CB -1.531 61.739 63.200 0.117 0.000 0.813 546 S HN 0.160 nan 8.310 nan 0.000 0.477 547 A N 1.002 123.954 122.820 0.220 0.000 2.121 547 A HA 0.326 4.644 4.320 -0.002 0.000 0.218 547 A C 1.969 179.654 177.584 0.168 0.000 1.154 547 A CA 0.838 52.985 52.037 0.185 0.000 0.679 547 A CB -0.498 18.625 19.000 0.205 0.000 0.795 547 A HN 0.592 nan 8.150 nan 0.000 0.458 548 L N -1.923 119.433 121.223 0.223 0.000 2.808 548 L HA 0.302 4.640 4.340 -0.002 0.000 0.246 548 L C 1.404 178.361 176.870 0.144 0.000 1.153 548 L CA 0.428 55.381 54.840 0.189 0.000 0.956 548 L CB 0.211 42.439 42.059 0.282 0.000 1.270 548 L HN 0.494 nan 8.230 nan 0.000 0.528 549 G N 0.849 109.723 108.800 0.125 0.000 2.136 549 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.242 549 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.242 549 G C -0.021 174.929 174.900 0.084 0.000 0.989 549 G CA 0.148 45.302 45.100 0.090 0.000 0.682 549 G HN 0.232 nan 8.290 nan 0.000 0.522 550 L N -0.995 120.286 121.223 0.096 0.000 2.299 550 L HA 0.660 4.998 4.340 -0.002 0.000 0.268 550 L C 0.770 177.641 176.870 0.001 0.000 1.012 550 L CA -1.099 53.781 54.840 0.068 0.000 0.816 550 L CB 0.853 42.988 42.059 0.127 0.000 1.355 550 L HN -0.105 nan 8.230 nan 0.000 0.457 551 D N -0.930 119.459 120.400 -0.018 0.000 2.423 551 D HA 0.089 4.727 4.640 -0.002 0.000 0.212 551 D C 0.111 176.350 176.300 -0.102 0.000 1.060 551 D CA 0.618 54.587 54.000 -0.051 0.000 0.872 551 D CB 1.020 41.807 40.800 -0.021 0.000 1.012 551 D HN 0.529 nan 8.370 nan 0.000 0.503 552 S N -0.702 114.932 115.700 -0.110 0.000 2.588 552 S HA 0.551 5.019 4.470 -0.002 0.000 0.269 552 S C -1.174 173.359 174.600 -0.112 0.000 1.157 552 S CA -0.948 57.177 58.200 -0.126 0.000 0.824 552 S CB 1.079 64.332 63.200 0.088 0.000 1.126 552 S HN -0.049 nan 8.310 nan 0.000 0.464 553 F N 1.168 121.203 119.950 0.142 0.000 2.450 553 F HA 0.571 5.097 4.527 -0.002 0.000 0.332 553 F C 0.711 176.559 175.800 0.079 0.000 1.093 553 F CA -1.033 57.049 58.000 0.137 0.000 1.003 553 F CB 1.563 40.634 39.000 0.118 0.000 1.151 553 F HN 0.588 nan 8.300 nan 0.000 0.474 554 K N 1.504 122.067 120.400 0.271 0.000 2.237 554 K HA 0.374 4.693 4.320 -0.002 0.000 0.270 554 K C -0.902 175.759 176.600 0.102 0.000 1.015 554 K CA -0.411 55.958 56.287 0.136 0.000 0.949 554 K CB 0.981 33.539 32.500 0.097 0.000 0.976 554 K HN 0.435 nan 8.250 nan 0.000 0.472 555 V N 4.832 124.769 119.914 0.039 0.000 2.461 555 V HA 0.084 4.202 4.120 -0.002 0.000 0.275 555 V C 0.343 176.412 176.094 -0.042 0.000 1.047 555 V CA -0.402 61.896 62.300 -0.004 0.000 0.955 555 V CB 1.085 32.898 31.823 -0.016 0.000 0.988 555 V HN 0.704 nan 8.190 nan 0.000 0.471 556 K N 3.793 124.134 120.400 -0.099 0.000 2.378 556 K HA 0.219 4.538 4.320 -0.002 0.000 0.288 556 K C 1.254 177.803 176.600 -0.086 0.000 1.057 556 K CA 0.501 56.716 56.287 -0.120 0.000 0.971 556 K CB 1.042 33.407 32.500 -0.225 0.000 0.975 556 K HN 0.879 nan 8.250 nan 0.000 0.475 557 Q N 2.915 122.680 119.800 -0.057 0.000 2.172 557 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 557 Q C 0.956 176.941 176.000 -0.025 0.000 0.964 557 Q CA 1.958 57.736 55.803 -0.041 0.000 0.855 557 Q CB -0.376 28.343 28.738 -0.033 0.000 0.918 557 Q HN 0.653 nan 8.270 nan 0.000 0.444 558 K N 0.034 120.422 120.400 -0.019 0.000 2.507 558 K HA 0.632 4.951 4.320 -0.002 0.000 0.253 558 K C -0.624 176.000 176.600 0.041 0.000 0.969 558 K CA -0.859 55.443 56.287 0.025 0.000 0.908 558 K CB 0.175 32.689 32.500 0.023 0.000 1.127 558 K HN 0.434 nan 8.250 nan 0.000 0.437 569 T N -1.459 113.220 114.554 0.208 0.000 2.786 569 T HA 0.652 5.001 4.350 -0.002 0.000 0.283 569 T C -0.707 173.944 174.700 -0.083 0.000 0.992 569 T CA -0.487 61.670 62.100 0.094 0.000 0.954 569 T CB 0.814 69.691 68.868 0.015 0.000 0.934 569 T HN 0.672 nan 8.240 nan 0.000 0.440 570 F N 6.527 126.228 119.950 -0.415 0.000 2.410 570 F HA 0.463 4.989 4.527 -0.002 0.000 0.348 570 F C -1.862 173.532 175.800 -0.677 0.000 1.106 570 F CA -2.532 54.901 58.000 -0.945 0.000 1.163 570 F CB 1.514 39.853 39.000 -1.102 0.000 1.129 570 F HN 0.415 nan 8.300 nan 0.000 0.516 571 P HA 0.016 nan 4.420 nan 0.000 0.241 571 P C -0.543 176.525 177.300 -0.385 0.000 1.760 571 P CA 0.144 62.736 63.100 -0.848 0.000 1.081 571 P CB -0.123 30.952 31.700 -1.043 0.000 1.975 572 V N 5.579 125.374 119.914 -0.198 0.000 2.458 572 V HA -0.017 4.102 4.120 -0.002 0.000 0.287 572 V C -0.680 175.418 176.094 0.008 0.000 1.009 572 V CA -0.358 61.857 62.300 -0.142 0.000 1.091 572 V CB 0.295 32.005 31.823 -0.189 0.000 0.960 572 V HN 0.359 nan 8.190 nan 0.000 0.476 573 P HA 0.064 nan 4.420 nan 0.000 0.245 573 P C -0.358 176.862 177.300 -0.133 0.000 1.206 573 P CA 0.638 63.705 63.100 -0.055 0.000 0.781 573 P CB 0.102 31.857 31.700 0.092 0.000 0.994 574 Y N -2.566 117.672 120.300 -0.103 0.000 2.634 574 Y HA 0.657 5.206 4.550 -0.002 0.000 0.340 574 Y C -0.221 175.518 175.900 -0.270 0.000 1.058 574 Y CA -1.896 55.986 58.100 -0.363 0.000 1.081 574 Y CB 0.050 38.124 38.460 -0.642 0.000 1.295 574 Y HN -0.376 nan 8.280 nan 0.000 0.487 575 D N 1.559 121.883 120.400 -0.127 0.000 2.372 575 D HA 0.413 5.051 4.640 -0.002 0.000 0.243 575 D C -0.619 175.591 176.300 -0.150 0.000 1.121 575 D CA 0.297 54.206 54.000 -0.152 0.000 0.898 575 D CB 1.360 42.048 40.800 -0.187 0.000 1.202 575 D HN 0.527 nan 8.370 nan 0.000 0.428 576 L N 1.818 122.913 121.223 -0.215 0.000 2.371 576 L HA 0.423 4.761 4.340 -0.002 0.000 0.262 576 L C -2.063 174.568 176.870 -0.399 0.000 1.006 576 L CA -1.732 52.874 54.840 -0.389 0.000 0.818 576 L CB 2.018 43.865 42.059 -0.353 0.000 1.354 576 L HN 0.239 nan 8.230 nan 0.000 0.415 577 P HA 0.339 nan 4.420 nan 0.000 0.274 577 P C -2.740 174.194 177.300 -0.611 0.000 1.246 577 P CA -1.422 60.975 63.100 -1.170 0.000 0.795 577 P CB -0.310 30.681 31.700 -1.182 0.000 1.006 578 P HA 0.171 nan 4.420 nan 0.000 0.271 578 P C -0.240 177.088 177.300 0.047 0.000 1.216 578 P CA 0.160 63.118 63.100 -0.236 0.000 0.776 578 P CB 0.466 31.986 31.700 -0.300 0.000 0.881 579 E N 2.184 122.469 120.200 0.141 0.000 2.200 579 E HA 0.203 4.552 4.350 -0.002 0.000 0.283 579 E C -0.485 176.318 176.600 0.338 0.000 1.015 579 E CA -0.940 55.587 56.400 0.212 0.000 0.819 579 E CB 0.617 30.367 29.700 0.083 0.000 1.081 579 E HN 0.280 nan 8.360 nan 0.000 0.397 580 L N 5.241 126.626 121.223 0.269 0.000 2.485 580 L HA -0.011 4.328 4.340 -0.002 0.000 0.275 580 L C -0.557 176.394 176.870 0.135 0.000 1.207 580 L CA 0.160 54.978 54.840 -0.037 0.000 0.855 580 L CB 0.070 42.099 42.059 -0.049 0.000 1.114 580 L HN 0.469 nan 8.230 nan 0.000 0.485 581 Y N 3.572 123.829 120.300 -0.071 0.000 2.895 581 Y HA 0.145 4.694 4.550 -0.002 0.000 0.334 581 Y C 1.216 177.119 175.900 0.006 0.000 1.261 581 Y CA 0.302 58.410 58.100 0.012 0.000 1.560 581 Y CB -0.333 38.160 38.460 0.055 0.000 1.253 581 Y HN 0.763 nan 8.280 nan 0.000 0.582 582 G N 1.590 110.455 108.800 0.109 0.000 2.712 582 G HA2 0.189 4.148 3.960 -0.002 0.000 0.258 582 G HA3 0.189 4.148 3.960 -0.002 0.000 0.258 582 G C 0.908 175.852 174.900 0.073 0.000 1.241 582 G CA 0.069 45.206 45.100 0.061 0.000 0.923 582 G HN 0.719 nan 8.290 nan 0.000 0.548 583 S N -1.109 114.621 115.700 0.050 0.000 2.436 583 S HA -0.086 4.382 4.470 -0.002 0.000 0.228 583 S C 1.754 176.381 174.600 0.046 0.000 1.014 583 S CA 1.284 59.516 58.200 0.052 0.000 0.950 583 S CB -0.127 63.096 63.200 0.038 0.000 0.784 583 S HN 0.763 nan 8.310 nan 0.000 0.504 584 K N 0.848 121.265 120.400 0.028 0.000 2.417 584 K HA 0.198 4.516 4.320 -0.002 0.000 0.196 584 K C -0.592 176.009 176.600 0.001 0.000 1.023 584 K CA -0.165 56.134 56.287 0.020 0.000 1.122 584 K CB -0.000 32.509 32.500 0.015 0.000 0.850 584 K HN 0.170 nan 8.250 nan 0.000 0.521 585 D N 2.053 122.440 120.400 -0.022 0.000 2.264 585 D HA 0.233 4.871 4.640 -0.002 0.000 0.249 585 D C -0.394 175.862 176.300 -0.073 0.000 1.070 585 D CA -0.157 53.760 54.000 -0.139 0.000 0.912 585 D CB 1.322 41.906 40.800 -0.360 0.000 1.193 585 D HN 0.170 nan 8.370 nan 0.000 0.427 586 R N 1.181 121.619 120.500 -0.103 0.000 2.795 586 R HA 0.430 4.769 4.340 -0.002 0.000 0.275 586 R C -2.516 173.865 176.300 0.134 0.000 0.981 586 R CA -1.773 54.365 56.100 0.063 0.000 0.917 586 R CB 2.006 32.355 30.300 0.082 0.000 1.202 586 R HN 0.213 nan 8.270 nan 0.000 0.469 587 P HA -0.124 nan 4.420 nan 0.000 0.268 587 P C -0.463 177.138 177.300 0.501 0.000 1.204 587 P CA -0.107 63.393 63.100 0.666 0.000 0.768 587 P CB 0.630 32.626 31.700 0.493 0.000 0.842 588 W N 6.052 127.605 121.300 0.422 0.000 2.417 588 W HA 0.151 4.810 4.660 -0.002 0.000 0.332 588 W C -1.495 175.295 176.519 0.453 0.000 1.413 588 W CA 0.175 57.668 57.345 0.246 0.000 1.299 588 W CB -0.007 29.477 29.460 0.040 0.000 1.304 588 W HN 0.272 nan 8.180 nan 0.000 0.565 589 I N 9.374 129.607 120.570 -0.560 0.000 2.418 589 I HA 0.061 4.230 4.170 -0.002 0.000 0.287 589 I C 1.107 176.815 176.117 -0.680 0.000 1.008 589 I CA -0.791 60.249 61.300 -0.433 0.000 1.104 589 I CB 1.338 39.156 38.000 -0.302 0.000 1.264 589 I HN 0.675 nan 8.210 nan 0.000 0.438 590 W N 6.879 128.006 121.300 -0.289 0.000 2.436 590 W HA -0.083 4.576 4.660 -0.002 0.000 0.284 590 W C 0.502 177.214 176.519 0.322 0.000 1.225 590 W CA 0.969 58.403 57.345 0.149 0.000 1.271 590 W CB -0.353 29.427 29.460 0.533 0.000 1.114 590 W HN 0.633 nan 8.180 nan 0.000 0.559 591 N N 1.748 119.988 118.700 -0.767 0.000 2.321 591 N HA 0.135 4.874 4.740 -0.002 0.000 0.242 591 N C -0.044 175.161 175.510 -0.509 0.000 1.141 591 N CA -0.109 52.367 53.050 -0.956 0.000 0.864 591 N CB -0.934 36.551 38.487 -1.669 0.000 1.100 591 N HN 0.463 nan 8.380 nan 0.000 0.510 592 I N -3.980 116.356 120.570 -0.390 0.000 2.846 592 I HA 0.748 4.916 4.170 -0.002 0.000 0.307 592 I C -2.882 172.936 176.117 -0.497 0.000 1.053 592 I CA -2.748 58.292 61.300 -0.434 0.000 1.050 592 I CB 2.548 40.263 38.000 -0.474 0.000 1.239 592 I HN -0.302 nan 8.210 nan 0.000 0.439 593 P HA 0.308 nan 4.420 nan 0.000 0.282 593 P C -1.787 175.154 177.300 -0.599 0.000 1.249 593 P CA -0.088 62.796 63.100 -0.360 0.000 0.806 593 P CB 0.366 31.929 31.700 -0.229 0.000 0.984 594 Y N 0.756 121.043 120.300 -0.021 0.000 2.363 594 Y HA 0.323 4.871 4.550 -0.002 0.000 0.325 594 Y C 0.992 176.850 175.900 -0.071 0.000 0.984 594 Y CA -0.579 57.473 58.100 -0.079 0.000 1.248 594 Y CB 1.583 39.928 38.460 -0.192 0.000 1.116 594 Y HN 0.155 nan 8.280 nan 0.000 0.470 595 V N -1.915 118.052 119.914 0.088 0.000 3.382 595 V HA 0.341 4.460 4.120 -0.002 0.000 0.296 595 V C 1.223 177.380 176.094 0.104 0.000 1.529 595 V CA 0.578 62.928 62.300 0.082 0.000 1.048 595 V CB 0.066 31.904 31.823 0.024 0.000 0.878 595 V HN 0.493 nan 8.190 nan 0.000 0.442 596 K N 0.989 121.464 120.400 0.126 0.000 2.243 596 K HA 0.778 5.096 4.320 -0.002 0.000 0.201 596 K C 0.952 177.633 176.600 0.134 0.000 1.051 596 K CA 1.070 57.423 56.287 0.111 0.000 0.970 596 K CB 0.026 32.585 32.500 0.098 0.000 0.755 596 K HN 1.415 nan 8.250 nan 0.000 0.465 597 A N 1.267 124.207 122.820 0.199 0.000 2.427 597 A HA 0.659 4.978 4.320 -0.002 0.000 0.298 597 A C -3.170 174.592 177.584 0.296 0.000 1.036 597 A CA -1.687 50.468 52.037 0.198 0.000 0.701 597 A CB 1.771 20.867 19.000 0.161 0.000 1.250 597 A HN 0.089 nan 8.150 nan 0.000 0.412 598 P HA 0.354 nan 4.420 nan 0.000 0.276 598 P C -0.997 176.367 177.300 0.106 0.000 1.244 598 P CA 0.008 63.254 63.100 0.242 0.000 0.801 598 P CB 0.969 32.757 31.700 0.146 0.000 1.006 599 D N -0.624 119.790 120.400 0.024 0.000 2.511 599 D HA 0.084 4.722 4.640 -0.002 0.000 0.276 599 D C 1.017 177.206 176.300 -0.185 0.000 1.220 599 D CA -0.358 53.467 54.000 -0.292 0.000 1.077 599 D CB -1.038 39.398 40.800 -0.607 0.000 1.126 599 D HN 0.190 nan 8.370 nan 0.000 0.583 600 T N -0.932 113.445 114.554 -0.296 0.000 2.751 600 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 600 T C 0.886 175.323 174.700 -0.438 0.000 1.045 600 T CA 1.507 63.371 62.100 -0.393 0.000 1.142 600 T CB -0.426 68.106 68.868 -0.559 0.000 0.851 600 T HN 0.434 nan 8.240 nan 0.000 0.474 601 H N -0.801 118.262 119.070 -0.011 0.000 2.505 601 H HA 0.404 4.958 4.556 -0.002 0.000 0.286 601 H C 1.718 177.078 175.328 0.054 0.000 1.072 601 H CA 0.359 56.423 56.048 0.028 0.000 1.141 601 H CB 0.209 29.997 29.762 0.044 0.000 1.550 601 H HN 0.478 nan 8.280 nan 0.000 0.547 602 G N 1.673 110.540 108.800 0.112 0.000 2.160 602 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.251 602 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.251 602 G C -0.094 174.905 174.900 0.164 0.000 1.008 602 G CA -0.058 45.112 45.100 0.116 0.000 0.724 602 G HN 0.293 nan 8.290 nan 0.000 0.514 603 N N -0.360 118.476 118.700 0.227 0.000 2.443 603 N HA 0.758 5.497 4.740 -0.002 0.000 0.293 603 N C 0.619 176.375 175.510 0.409 0.000 1.159 603 N CA -0.454 52.765 53.050 0.283 0.000 0.904 603 N CB 0.948 39.620 38.487 0.309 0.000 1.214 603 N HN 0.071 nan 8.380 nan 0.000 0.513 604 M N -0.127 119.676 119.600 0.338 0.000 2.705 604 M HA 0.402 4.881 4.480 -0.002 0.000 0.272 604 M C -0.335 176.145 176.300 0.301 0.000 1.172 604 M CA -0.564 54.920 55.300 0.308 0.000 0.901 604 M CB 1.188 33.888 32.600 0.167 0.000 1.516 604 M HN 0.495 nan 8.290 nan 0.000 0.530 605 W N 1.407 122.618 121.300 -0.147 0.000 2.587 605 W HA 0.621 5.279 4.660 -0.003 0.000 0.324 605 W C -2.304 174.193 176.519 -0.038 0.000 1.008 605 W CA -0.515 56.791 57.345 -0.064 0.000 1.265 605 W CB 1.255 30.614 29.460 -0.169 0.000 1.328 605 W HN 0.255 nan 8.180 nan 0.000 0.432 606 V N 8.145 127.855 119.914 -0.341 0.000 2.380 606 V HA 0.195 4.314 4.120 -0.002 0.000 0.268 606 V C -1.787 174.042 176.094 -0.443 0.000 1.008 606 V CA -1.245 60.864 62.300 -0.318 0.000 0.823 606 V CB 1.165 32.889 31.823 -0.164 0.000 1.053 606 V HN 0.374 nan 8.190 nan 0.000 0.446 607 P HA 0.592 nan 4.420 nan 0.000 0.276 607 P C -0.164 177.016 177.300 -0.199 0.000 1.235 607 P CA 0.435 63.296 63.100 -0.397 0.000 0.772 607 P CB 1.691 33.248 31.700 -0.237 0.000 0.871 608 S N 0.000 115.630 115.700 -0.117 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 608 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517