REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rff_1_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 0.000 175.393 175.510 -0.195 0.000 1.280 162 N CA 0.000 52.957 53.050 -0.156 0.000 0.885 162 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 163 P HA 0.198 nan 4.420 nan 0.000 0.240 163 P C 0.329 177.461 177.300 -0.280 0.000 1.190 163 P CA 0.474 63.350 63.100 -0.375 0.000 0.781 163 P CB 0.050 31.415 31.700 -0.557 0.000 0.931 164 F N 0.027 119.984 119.950 0.013 0.000 2.374 164 F HA 0.138 4.664 4.527 -0.002 0.000 0.291 164 F C 1.261 177.253 175.800 0.319 0.000 1.084 164 F CA 0.258 58.323 58.000 0.109 0.000 1.413 164 F CB -0.915 37.858 39.000 -0.378 0.000 1.099 164 F HN -0.213 nan 8.300 nan 0.000 0.534 165 Q N -0.183 119.738 119.800 0.203 0.000 2.453 165 Q HA -0.264 4.075 4.340 -0.002 0.000 0.294 165 Q C -0.569 175.568 176.000 0.228 0.000 1.295 165 Q CA 0.695 56.569 55.803 0.118 0.000 0.853 165 Q CB -2.408 26.416 28.738 0.143 0.000 1.193 165 Q HN 0.518 nan 8.270 nan 0.000 0.461 166 F N 0.526 120.381 119.950 -0.158 0.000 2.427 166 F HA 0.539 5.065 4.527 -0.002 0.000 0.346 166 F C -0.561 175.059 175.800 -0.300 0.000 1.120 166 F CA -0.764 57.236 58.000 0.000 0.000 1.033 166 F CB 0.796 39.702 39.000 -0.156 0.000 1.126 166 F HN -0.025 nan 8.300 nan 0.000 0.462 167 Y N 5.311 125.362 120.300 -0.416 0.000 2.545 167 Y HA 0.579 5.128 4.550 -0.002 0.000 0.348 167 Y C -0.694 174.956 175.900 -0.416 0.000 1.002 167 Y CA -1.114 56.815 58.100 -0.286 0.000 1.039 167 Y CB 1.746 40.176 38.460 -0.051 0.000 1.271 167 Y HN 0.403 nan 8.280 nan 0.000 0.467 168 L N 1.520 122.714 121.223 -0.049 0.000 2.375 168 L HA 0.550 4.889 4.340 -0.002 0.000 0.268 168 L C 0.336 177.226 176.870 0.035 0.000 1.058 168 L CA -1.012 53.776 54.840 -0.087 0.000 0.803 168 L CB 1.552 43.505 42.059 -0.176 0.000 1.212 168 L HN 0.748 nan 8.230 nan 0.000 0.451 169 T N -1.121 113.435 114.554 0.003 0.000 2.868 169 T HA 0.208 4.557 4.350 -0.002 0.000 0.292 169 T C 0.172 174.935 174.700 0.105 0.000 1.028 169 T CA -0.760 61.387 62.100 0.077 0.000 1.059 169 T CB 1.043 69.901 68.868 -0.017 0.000 0.991 169 T HN 0.565 nan 8.240 nan 0.000 0.531 170 R N 0.743 121.358 120.500 0.192 0.000 2.537 170 R HA 0.366 4.704 4.340 -0.002 0.000 0.280 170 R C -1.166 175.202 176.300 0.114 0.000 1.058 170 R CA -0.344 55.851 56.100 0.158 0.000 1.057 170 R CB 0.153 30.571 30.300 0.197 0.000 0.973 170 R HN 0.563 nan 8.270 nan 0.000 0.438 171 V N 3.806 123.750 119.914 0.049 0.000 2.384 171 V HA 0.172 4.291 4.120 -0.002 0.000 0.287 171 V C -0.247 175.819 176.094 -0.046 0.000 1.020 171 V CA -0.583 61.704 62.300 -0.022 0.000 0.850 171 V CB 1.862 33.662 31.823 -0.039 0.000 0.987 171 V HN 0.848 nan 8.190 nan 0.000 0.436 172 S N 3.284 118.897 115.700 -0.145 0.000 2.549 172 S HA 0.497 4.965 4.470 -0.002 0.000 0.279 172 S C 1.131 175.661 174.600 -0.118 0.000 1.321 172 S CA 0.611 58.732 58.200 -0.132 0.000 1.054 172 S CB 0.971 64.043 63.200 -0.214 0.000 0.899 172 S HN 1.527 nan 8.310 nan 0.000 0.497 173 G N 0.977 109.758 108.800 -0.031 0.000 2.159 173 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.227 173 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.227 173 G C 0.065 174.970 174.900 0.008 0.000 0.986 173 G CA -0.031 45.064 45.100 -0.009 0.000 0.651 173 G HN 1.278 nan 8.290 nan 0.000 0.523 174 V N -2.868 117.064 119.914 0.029 0.000 2.975 174 V HA 0.800 4.919 4.120 -0.002 0.000 0.318 174 V C 0.724 176.896 176.094 0.131 0.000 1.077 174 V CA -1.645 60.707 62.300 0.088 0.000 1.000 174 V CB 1.444 33.324 31.823 0.095 0.000 1.066 174 V HN 0.251 nan 8.190 nan 0.000 0.452 175 K N 2.364 122.885 120.400 0.202 0.000 2.485 175 K HA 0.157 4.476 4.320 -0.002 0.000 0.277 175 K C -1.733 174.896 176.600 0.048 0.000 0.990 175 K CA -0.699 55.647 56.287 0.099 0.000 0.994 175 K CB 0.590 33.120 32.500 0.049 0.000 0.906 175 K HN 0.521 nan 8.250 nan 0.000 0.488 176 P HA -0.260 nan 4.420 nan 0.000 0.217 176 P C 0.735 178.007 177.300 -0.046 0.000 1.148 176 P CA 1.586 64.680 63.100 -0.010 0.000 0.828 176 P CB 0.114 31.801 31.700 -0.021 0.000 0.783 177 K N -1.774 118.531 120.400 -0.158 0.000 2.280 177 K HA -0.162 4.157 4.320 -0.002 0.000 0.202 177 K C 1.255 177.735 176.600 -0.199 0.000 1.047 177 K CA 1.470 57.621 56.287 -0.227 0.000 0.942 177 K CB -1.036 31.248 32.500 -0.360 0.000 0.739 177 K HN 0.126 nan 8.250 nan 0.000 0.457 178 Y N 1.047 121.363 120.300 0.028 0.000 2.546 178 Y HA 0.112 4.661 4.550 -0.002 0.000 0.287 178 Y C 1.022 176.948 175.900 0.044 0.000 1.158 178 Y CA 0.094 58.215 58.100 0.034 0.000 1.307 178 Y CB 0.031 38.498 38.460 0.011 0.000 1.036 178 Y HN 0.199 nan 8.280 nan 0.000 0.532 179 N N -1.223 117.569 118.700 0.154 0.000 2.184 179 N HA -0.006 4.733 4.740 -0.002 0.000 0.206 179 N C 1.608 177.180 175.510 0.104 0.000 1.151 179 N CA 0.689 53.812 53.050 0.122 0.000 0.878 179 N CB 0.184 38.726 38.487 0.092 0.000 1.014 179 N HN 0.272 nan 8.380 nan 0.000 0.512 180 S N -0.575 115.178 115.700 0.088 0.000 2.368 180 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 180 S C 1.811 176.468 174.600 0.095 0.000 1.029 180 S CA 1.149 59.388 58.200 0.065 0.000 0.988 180 S CB -0.621 62.597 63.200 0.030 0.000 0.838 180 S HN 0.238 nan 8.310 nan 0.000 0.462 181 G N 0.825 109.707 108.800 0.137 0.000 3.233 181 G HA2 0.592 4.551 3.960 -0.002 0.000 0.227 181 G HA3 0.592 4.551 3.960 -0.002 0.000 0.227 181 G C 0.186 175.244 174.900 0.263 0.000 1.175 181 G CA 0.131 45.343 45.100 0.186 0.000 0.781 181 G HN 0.774 nan 8.290 nan 0.000 0.542 182 A N -0.020 122.919 122.820 0.198 0.000 2.269 182 A HA 0.850 5.168 4.320 -0.002 0.000 0.319 182 A C -0.648 177.017 177.584 0.135 0.000 1.110 182 A CA -0.454 51.695 52.037 0.186 0.000 0.847 182 A CB 0.998 20.086 19.000 0.148 0.000 1.161 182 A HN 0.225 nan 8.150 nan 0.000 0.497 183 L N 0.770 122.068 121.223 0.125 0.000 2.386 183 L HA 0.414 4.753 4.340 -0.002 0.000 0.271 183 L C -0.472 176.520 176.870 0.203 0.000 0.993 183 L CA -0.643 54.245 54.840 0.081 0.000 0.819 183 L CB 2.083 44.111 42.059 -0.053 0.000 1.294 183 L HN 0.970 nan 8.230 nan 0.000 0.414 184 H N 1.515 120.620 119.070 0.058 0.000 2.525 184 H HA 0.301 4.855 4.556 -0.002 0.000 0.340 184 H C 0.758 175.992 175.328 -0.157 0.000 1.168 184 H CA -0.302 55.798 56.048 0.087 0.000 1.247 184 H CB 1.718 31.498 29.762 0.031 0.000 1.568 184 H HN 0.633 nan 8.280 nan 0.000 0.536 185 I N 2.261 122.167 120.570 -1.107 0.000 2.315 185 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 185 I C 1.443 177.135 176.117 -0.708 0.000 1.125 185 I CA 1.513 62.098 61.300 -1.191 0.000 1.392 185 I CB -0.091 36.732 38.000 -1.962 0.000 1.065 185 I HN 0.660 nan 8.210 nan 0.000 0.424 186 K N 0.557 120.703 120.400 -0.424 0.000 2.097 186 K HA -0.188 4.130 4.320 -0.002 0.000 0.206 186 K C 1.682 178.135 176.600 -0.246 0.000 1.049 186 K CA 1.722 57.862 56.287 -0.246 0.000 0.933 186 K CB -0.232 32.241 32.500 -0.045 0.000 0.717 186 K HN 0.454 nan 8.250 nan 0.000 0.442 187 D N 1.129 121.404 120.400 -0.208 0.000 2.104 187 D HA -0.166 4.472 4.640 -0.002 0.000 0.194 187 D C 1.928 177.809 176.300 -0.699 0.000 0.994 187 D CA 1.171 55.008 54.000 -0.270 0.000 0.830 187 D CB -0.246 40.467 40.800 -0.146 0.000 0.959 187 D HN 0.208 nan 8.370 nan 0.000 0.452 188 I N 0.621 120.736 120.570 -0.758 0.000 2.264 188 I HA -0.220 3.948 4.170 -0.002 0.000 0.248 188 I C 2.077 177.714 176.117 -0.801 0.000 1.111 188 I CA 0.853 61.543 61.300 -1.017 0.000 1.382 188 I CB -0.100 37.561 38.000 -0.565 0.000 1.060 188 I HN -0.048 nan 8.210 nan 0.000 0.418 189 L N 0.049 120.956 121.223 -0.527 0.000 2.592 189 L HA 0.101 4.440 4.340 -0.002 0.000 0.227 189 L C 1.327 178.156 176.870 -0.069 0.000 1.127 189 L CA -0.299 54.356 54.840 -0.308 0.000 0.884 189 L CB -0.267 41.486 42.059 -0.511 0.000 1.065 189 L HN 0.202 nan 8.230 nan 0.000 0.457 190 S N 0.567 116.182 115.700 -0.142 0.000 2.584 190 S HA 0.142 4.611 4.470 -0.002 0.000 0.270 190 S C -1.469 173.251 174.600 0.199 0.000 1.346 190 S CA -0.943 57.266 58.200 0.015 0.000 1.018 190 S CB 1.019 64.216 63.200 -0.006 0.000 0.899 190 S HN -0.077 nan 8.310 nan 0.000 0.542 191 P HA 0.017 nan 4.420 nan 0.000 0.222 191 P C 1.355 178.736 177.300 0.134 0.000 1.147 191 P CA 0.760 64.002 63.100 0.237 0.000 0.790 191 P CB -0.065 31.660 31.700 0.042 0.000 0.780 192 L N -2.591 118.704 121.223 0.121 0.000 2.265 192 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 192 L C 1.793 178.664 176.870 0.002 0.000 1.117 192 L CA 1.315 56.191 54.840 0.061 0.000 0.782 192 L CB -0.706 41.395 42.059 0.070 0.000 0.914 192 L HN -0.033 nan 8.230 nan 0.000 0.441 193 F N -0.261 119.604 119.950 -0.142 0.000 2.743 193 F HA 0.279 4.805 4.527 -0.002 0.000 0.297 193 F C 1.272 176.730 175.800 -0.569 0.000 1.131 193 F CA 0.332 58.191 58.000 -0.236 0.000 1.426 193 F CB 0.336 39.253 39.000 -0.138 0.000 1.116 193 F HN 0.038 nan 8.300 nan 0.000 0.583 194 G N -0.846 107.697 108.800 -0.428 0.000 2.337 194 G HA2 0.116 4.074 3.960 -0.002 0.000 0.310 194 G HA3 0.116 4.074 3.960 -0.002 0.000 0.310 194 G C -0.990 173.674 174.900 -0.393 0.000 1.534 194 G CA -1.187 43.397 45.100 -0.859 0.000 0.982 194 G HN -0.226 nan 8.290 nan 0.000 0.672 195 T N 1.884 116.327 114.554 -0.186 0.000 2.863 195 T HA 0.384 4.733 4.350 -0.002 0.000 0.299 195 T C 0.635 175.251 174.700 -0.140 0.000 0.973 195 T CA -0.101 61.982 62.100 -0.028 0.000 0.994 195 T CB 0.661 69.575 68.868 0.075 0.000 0.961 195 T HN 0.667 nan 8.240 nan 0.000 0.552 196 L N 4.948 125.735 121.223 -0.726 0.000 2.455 196 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 196 L C 0.939 177.650 176.870 -0.264 0.000 1.174 196 L CA 0.663 55.222 54.840 -0.468 0.000 0.869 196 L CB 0.655 42.212 42.059 -0.837 0.000 1.130 196 L HN 0.430 nan 8.230 nan 0.000 0.474 197 V N 2.586 122.464 119.914 -0.059 0.000 3.151 197 V HA 0.317 4.436 4.120 -0.002 0.000 0.241 197 V C 0.536 176.636 176.094 0.011 0.000 1.173 197 V CA 0.915 63.206 62.300 -0.014 0.000 1.154 197 V CB 0.744 32.577 31.823 0.016 0.000 0.898 197 V HN 0.841 nan 8.190 nan 0.000 0.473 198 S N -0.832 114.903 115.700 0.058 0.000 2.567 198 S HA 0.620 5.089 4.470 -0.002 0.000 0.270 198 S C -1.205 173.588 174.600 0.320 0.000 1.152 198 S CA 0.179 58.472 58.200 0.156 0.000 0.835 198 S CB 1.998 65.265 63.200 0.111 0.000 1.115 198 S HN 0.589 nan 8.310 nan 0.000 0.459 199 S N 1.436 117.356 115.700 0.366 0.000 2.550 199 S HA 0.883 5.352 4.470 -0.002 0.000 0.270 199 S C -1.014 173.629 174.600 0.071 0.000 1.145 199 S CA -0.408 57.929 58.200 0.229 0.000 0.852 199 S CB 1.402 64.727 63.200 0.208 0.000 1.119 199 S HN 1.557 nan 8.310 nan 0.000 0.465 200 A N 1.949 124.574 122.820 -0.324 0.000 2.343 200 A HA 0.790 5.108 4.320 -0.002 0.000 0.316 200 A C -0.884 176.665 177.584 -0.057 0.000 1.104 200 A CA -0.682 51.139 52.037 -0.360 0.000 0.768 200 A CB 1.413 19.862 19.000 -0.917 0.000 1.213 200 A HN 0.689 nan 8.150 nan 0.000 0.456 201 Q N 2.023 121.840 119.800 0.027 0.000 2.381 201 Q HA 0.389 4.727 4.340 -0.002 0.000 0.263 201 Q C -1.652 174.534 176.000 0.310 0.000 1.030 201 Q CA 0.022 55.989 55.803 0.272 0.000 0.772 201 Q CB 1.406 30.366 28.738 0.371 0.000 1.232 201 Q HN 0.616 nan 8.270 nan 0.000 0.476 202 F N 2.060 122.166 119.950 0.260 0.000 2.411 202 F HA 0.454 4.980 4.527 -0.002 0.000 0.350 202 F C 0.939 176.945 175.800 0.344 0.000 1.114 202 F CA -0.169 58.057 58.000 0.376 0.000 1.135 202 F CB 0.917 40.109 39.000 0.320 0.000 1.120 202 F HN 0.390 nan 8.300 nan 0.000 0.495 203 N N 1.035 120.090 118.700 0.593 0.000 3.387 203 N HA 0.076 4.815 4.740 -0.002 0.000 0.294 203 N C -0.625 175.131 175.510 0.409 0.000 1.519 203 N CA -0.366 52.792 53.050 0.179 0.000 0.875 203 N CB 0.885 39.127 38.487 -0.409 0.000 1.657 203 N HN 0.429 nan 8.380 nan 0.000 0.527 204 Y N 0.736 121.058 120.300 0.037 0.000 2.331 204 Y HA 0.474 5.023 4.550 -0.002 0.000 0.282 204 Y C 0.428 176.445 175.900 0.196 0.000 1.140 204 Y CA 0.560 58.789 58.100 0.216 0.000 1.198 204 Y CB -0.270 38.307 38.460 0.196 0.000 1.159 204 Y HN 0.477 nan 8.280 nan 0.000 0.512 205 C N 2.121 121.331 119.300 -0.150 0.000 2.358 205 C HA 0.578 5.037 4.460 -0.002 0.000 0.342 205 C C -1.022 173.857 174.990 -0.186 0.000 1.234 205 C CA -0.617 58.302 59.018 -0.164 0.000 1.969 205 C CB -0.587 27.037 27.740 -0.194 0.000 2.346 205 C HN 0.292 nan 8.230 nan 0.000 0.525 206 F N 1.391 121.360 119.950 0.031 0.000 2.569 206 F HA 0.405 4.931 4.527 -0.002 0.000 0.312 206 F C -0.130 175.710 175.800 0.066 0.000 1.109 206 F CA -0.610 57.441 58.000 0.085 0.000 0.919 206 F CB 1.271 40.317 39.000 0.077 0.000 1.211 206 F HN 0.436 nan 8.300 nan 0.000 0.446 207 D N 2.397 122.975 120.400 0.297 0.000 2.461 207 D HA 0.324 4.963 4.640 -0.002 0.000 0.240 207 D C 0.553 177.043 176.300 0.317 0.000 1.094 207 D CA -0.226 53.922 54.000 0.247 0.000 0.868 207 D CB 1.697 42.598 40.800 0.169 0.000 1.062 207 D HN 0.270 nan 8.370 nan 0.000 0.530 208 V N 3.398 123.442 119.914 0.216 0.000 2.358 208 V HA -0.179 3.939 4.120 -0.002 0.000 0.246 208 V C 1.739 177.851 176.094 0.030 0.000 1.047 208 V CA 1.454 63.819 62.300 0.107 0.000 1.035 208 V CB -0.288 31.550 31.823 0.026 0.000 0.658 208 V HN 0.513 nan 8.190 nan 0.000 0.452 209 D N -0.948 119.536 120.400 0.140 0.000 2.104 209 D HA -0.240 4.399 4.640 -0.002 0.000 0.194 209 D C 1.724 178.109 176.300 0.141 0.000 0.994 209 D CA 1.684 55.781 54.000 0.162 0.000 0.830 209 D CB -0.333 40.600 40.800 0.221 0.000 0.959 209 D HN 0.668 nan 8.370 nan 0.000 0.452 210 W N 1.435 122.758 121.300 0.037 0.000 2.355 210 W HA -0.184 4.475 4.660 -0.002 0.000 0.309 210 W C 2.136 178.662 176.519 0.012 0.000 1.206 210 W CA 0.990 58.357 57.345 0.036 0.000 1.284 210 W CB -0.552 28.947 29.460 0.065 0.000 1.145 210 W HN -0.022 nan 8.180 nan 0.000 0.502 211 L N 0.704 122.029 121.223 0.171 0.000 2.012 211 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 211 L C 2.274 179.072 176.870 -0.119 0.000 1.073 211 L CA 2.311 57.127 54.840 -0.040 0.000 0.748 211 L CB -1.428 40.770 42.059 0.231 0.000 0.891 211 L HN 0.001 nan 8.230 nan 0.000 0.431 212 V N -0.472 119.356 119.914 -0.144 0.000 2.392 212 V HA -0.271 3.847 4.120 -0.002 0.000 0.249 212 V C 2.563 178.609 176.094 -0.079 0.000 1.059 212 V CA 1.749 63.949 62.300 -0.167 0.000 1.051 212 V CB -0.796 30.749 31.823 -0.463 0.000 0.658 212 V HN 0.381 nan 8.190 nan 0.000 0.455 213 K N 0.034 120.338 120.400 -0.160 0.000 2.362 213 K HA -0.075 4.244 4.320 -0.002 0.000 0.200 213 K C 2.081 178.521 176.600 -0.266 0.000 1.046 213 K CA 0.752 56.935 56.287 -0.173 0.000 0.952 213 K CB -0.346 32.052 32.500 -0.170 0.000 0.753 213 K HN 0.443 nan 8.250 nan 0.000 0.466 214 Q N -0.769 118.776 119.800 -0.426 0.000 2.331 214 Q HA 0.004 4.343 4.340 -0.002 0.000 0.203 214 Q C 0.076 175.866 176.000 -0.350 0.000 0.944 214 Q CA 0.543 56.032 55.803 -0.523 0.000 0.892 214 Q CB -0.144 28.047 28.738 -0.913 0.000 0.983 214 Q HN 0.319 nan 8.270 nan 0.000 0.482 215 Y N 1.665 121.822 120.300 -0.239 0.000 2.411 215 Y HA 0.127 4.675 4.550 -0.002 0.000 0.333 215 Y C -1.720 174.121 175.900 -0.098 0.000 1.186 215 Y CA -2.245 55.792 58.100 -0.106 0.000 1.381 215 Y CB -0.056 38.384 38.460 -0.033 0.000 1.273 215 Y HN -0.009 nan 8.280 nan 0.000 0.546 216 P HA 0.040 nan 4.420 nan 0.000 0.269 216 P C -2.108 175.139 177.300 -0.088 0.000 1.209 216 P CA -1.177 61.857 63.100 -0.110 0.000 0.776 216 P CB 0.514 32.031 31.700 -0.304 0.000 0.876 217 P HA -0.243 nan 4.420 nan 0.000 0.216 217 P C 1.425 178.687 177.300 -0.063 0.000 1.157 217 P CA 1.663 64.727 63.100 -0.060 0.000 0.880 217 P CB -0.313 31.347 31.700 -0.067 0.000 0.791 218 E N -0.995 119.104 120.200 -0.168 0.000 2.265 218 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 218 E C 1.028 177.663 176.600 0.059 0.000 0.996 218 E CA 1.301 57.617 56.400 -0.140 0.000 0.832 218 E CB -0.934 28.603 29.700 -0.272 0.000 0.756 218 E HN 0.262 nan 8.360 nan 0.000 0.491 219 F N 0.605 120.591 119.950 0.060 0.000 2.695 219 F HA 0.364 4.889 4.527 -0.002 0.000 0.303 219 F C 2.147 177.961 175.800 0.024 0.000 1.091 219 F CA -0.776 57.273 58.000 0.081 0.000 1.300 219 F CB -0.264 38.837 39.000 0.169 0.000 1.071 219 F HN -0.089 nan 8.300 nan 0.000 0.578 220 R N 0.674 121.268 120.500 0.157 0.000 2.237 220 R HA -0.046 4.293 4.340 -0.002 0.000 0.219 220 R C 1.400 177.689 176.300 -0.019 0.000 1.080 220 R CA 0.894 57.011 56.100 0.028 0.000 0.995 220 R CB 0.068 30.389 30.300 0.035 0.000 0.875 220 R HN 0.127 nan 8.270 nan 0.000 0.462 221 K N -0.026 120.394 120.400 0.033 0.000 2.358 221 K HA 0.089 4.408 4.320 -0.002 0.000 0.200 221 K C -0.196 176.412 176.600 0.013 0.000 1.030 221 K CA -0.065 56.236 56.287 0.024 0.000 1.097 221 K CB 0.668 33.193 32.500 0.042 0.000 0.862 221 K HN -0.087 nan 8.250 nan 0.000 0.534 222 K N 1.973 122.379 120.400 0.011 0.000 2.355 222 K HA 0.162 4.480 4.320 -0.002 0.000 0.270 222 K C -2.571 174.006 176.600 -0.038 0.000 1.003 222 K CA -2.206 54.081 56.287 0.001 0.000 0.957 222 K CB -0.283 32.225 32.500 0.014 0.000 0.939 222 K HN -0.120 nan 8.250 nan 0.000 0.482 223 P HA 0.104 nan 4.420 nan 0.000 0.265 223 P C -0.408 176.897 177.300 0.008 0.000 1.193 223 P CA 0.415 63.519 63.100 0.006 0.000 0.765 223 P CB 0.345 32.065 31.700 0.034 0.000 0.823 224 I N 2.967 123.524 120.570 -0.022 0.000 2.533 224 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 224 I C -0.602 175.512 176.117 -0.004 0.000 1.056 224 I CA -1.034 60.249 61.300 -0.028 0.000 1.057 224 I CB 1.966 39.876 38.000 -0.151 0.000 1.240 224 I HN 0.127 nan 8.210 nan 0.000 0.423 225 L N 7.699 128.934 121.223 0.020 0.000 2.287 225 L HA 0.547 4.885 4.340 -0.002 0.000 0.287 225 L C -1.125 175.666 176.870 -0.133 0.000 1.022 225 L CA -0.129 54.686 54.840 -0.041 0.000 0.814 225 L CB 1.089 43.158 42.059 0.018 0.000 1.217 225 L HN 0.442 nan 8.230 nan 0.000 0.420 226 L N 6.380 127.497 121.223 -0.178 0.000 2.257 226 L HA 0.471 4.810 4.340 -0.002 0.000 0.290 226 L C -0.679 176.030 176.870 -0.268 0.000 1.044 226 L CA -0.819 53.873 54.840 -0.248 0.000 0.810 226 L CB 1.485 43.241 42.059 -0.505 0.000 1.193 226 L HN 0.336 nan 8.230 nan 0.000 0.425 227 V N 3.285 123.033 119.914 -0.276 0.000 2.333 227 V HA 0.328 4.446 4.120 -0.002 0.000 0.274 227 V C -0.232 175.735 176.094 -0.211 0.000 1.028 227 V CA -0.572 61.463 62.300 -0.443 0.000 0.851 227 V CB 0.520 31.766 31.823 -0.961 0.000 1.000 227 V HN 0.861 nan 8.190 nan 0.000 0.456 228 H N 1.707 120.598 119.070 -0.299 0.000 2.908 228 H HA 0.818 5.373 4.556 -0.002 0.000 0.350 228 H C 0.532 175.797 175.328 -0.106 0.000 1.217 228 H CA -0.404 55.622 56.048 -0.035 0.000 1.168 228 H CB 2.058 31.797 29.762 -0.038 0.000 1.891 228 H HN 0.414 nan 8.280 nan 0.000 0.566 229 G N -0.401 108.545 108.800 0.243 0.000 3.519 229 G HA2 0.109 4.068 3.960 -0.002 0.000 0.269 229 G HA3 0.109 4.068 3.960 -0.002 0.000 0.269 229 G C -0.703 174.392 174.900 0.324 0.000 1.028 229 G CA -0.289 44.940 45.100 0.215 0.000 0.809 229 G HN 0.584 nan 8.290 nan 0.000 0.521 230 D N 1.239 121.973 120.400 0.556 0.000 2.399 230 D HA 0.341 4.980 4.640 -0.002 0.000 0.241 230 D C 0.339 176.796 176.300 0.261 0.000 1.133 230 D CA 0.728 54.935 54.000 0.346 0.000 0.890 230 D CB 1.353 42.275 40.800 0.203 0.000 1.201 230 D HN 0.116 nan 8.370 nan 0.000 0.432 231 K N 1.474 121.972 120.400 0.163 0.000 2.395 231 K HA 0.525 4.844 4.320 -0.002 0.000 0.247 231 K C 0.482 177.120 176.600 0.064 0.000 0.973 231 K CA -0.779 55.573 56.287 0.107 0.000 0.828 231 K CB 2.633 35.183 32.500 0.083 0.000 1.272 231 K HN 0.348 nan 8.250 nan 0.000 0.439 232 R N 0.454 120.973 120.500 0.031 0.000 3.869 232 R HA -0.338 4.001 4.340 -0.002 0.000 0.424 232 R C 1.250 177.526 176.300 -0.040 0.000 0.241 232 R CA 1.786 57.883 56.100 -0.004 0.000 1.351 232 R CB -1.148 29.155 30.300 0.005 0.000 0.979 232 R HN 0.736 nan 8.270 nan 0.000 0.572 233 E N 0.198 120.369 120.200 -0.049 0.000 2.077 233 E HA -0.083 4.265 4.350 -0.002 0.000 0.193 233 E C 1.997 178.500 176.600 -0.161 0.000 0.989 233 E CA 1.732 58.045 56.400 -0.145 0.000 0.800 233 E CB -0.171 29.497 29.700 -0.053 0.000 0.746 233 E HN 0.510 nan 8.360 nan 0.000 0.452 234 A N 0.996 123.841 122.820 0.041 0.000 1.908 234 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 234 A C 2.072 179.694 177.584 0.063 0.000 1.181 234 A CA 1.906 54.022 52.037 0.132 0.000 0.627 234 A CB -0.494 18.585 19.000 0.133 0.000 0.818 234 A HN 0.154 nan 8.150 nan 0.000 0.445 235 K N -0.282 120.143 120.400 0.041 0.000 2.026 235 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 235 K C 2.177 178.808 176.600 0.052 0.000 1.048 235 K CA 1.301 57.623 56.287 0.058 0.000 0.929 235 K CB -0.382 32.190 32.500 0.120 0.000 0.713 235 K HN 0.348 nan 8.250 nan 0.000 0.439 236 A N 0.884 123.662 122.820 -0.070 0.000 1.883 236 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 236 A C 1.764 179.306 177.584 -0.069 0.000 1.186 236 A CA 1.939 53.902 52.037 -0.124 0.000 0.624 236 A CB -1.036 17.822 19.000 -0.238 0.000 0.822 236 A HN 0.572 nan 8.150 nan 0.000 0.444 237 H N -1.569 117.520 119.070 0.033 0.000 2.387 237 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 237 H C 1.972 177.309 175.328 0.015 0.000 1.090 237 H CA 1.241 57.305 56.048 0.026 0.000 1.332 237 H CB -0.084 29.691 29.762 0.022 0.000 1.386 237 H HN 0.412 nan 8.280 nan 0.000 0.516 238 L N 0.225 121.499 121.223 0.085 0.000 2.056 238 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 238 L C 2.110 178.934 176.870 -0.078 0.000 1.078 238 L CA 1.741 56.548 54.840 -0.055 0.000 0.749 238 L CB -0.585 41.321 42.059 -0.255 0.000 0.901 238 L HN 0.394 nan 8.230 nan 0.000 0.433 239 H N -0.813 118.204 119.070 -0.088 0.000 2.353 239 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 239 H C 2.076 177.398 175.328 -0.009 0.000 1.090 239 H CA 1.410 57.425 56.048 -0.055 0.000 1.327 239 H CB 0.008 29.740 29.762 -0.049 0.000 1.383 239 H HN 0.520 nan 8.280 nan 0.000 0.508 240 A N 1.162 124.059 122.820 0.129 0.000 1.902 240 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 240 A C 2.352 179.988 177.584 0.087 0.000 1.181 240 A CA 1.596 53.691 52.037 0.096 0.000 0.623 240 A CB -0.520 18.543 19.000 0.106 0.000 0.818 240 A HN 0.474 nan 8.150 nan 0.000 0.443 241 Q N -0.674 119.181 119.800 0.092 0.000 2.170 241 Q HA -0.062 4.277 4.340 -0.002 0.000 0.203 241 Q C 2.292 178.393 176.000 0.168 0.000 0.976 241 Q CA 1.352 57.226 55.803 0.118 0.000 0.858 241 Q CB -0.347 28.456 28.738 0.108 0.000 0.907 241 Q HN 0.695 nan 8.270 nan 0.000 0.433 242 A N 1.146 124.024 122.820 0.096 0.000 1.930 242 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 242 A C 1.924 179.603 177.584 0.158 0.000 1.176 242 A CA 0.845 52.958 52.037 0.127 0.000 0.632 242 A CB -0.275 18.688 19.000 -0.061 0.000 0.819 242 A HN 0.150 nan 8.150 nan 0.000 0.445 243 K N -0.117 120.329 120.400 0.077 0.000 2.097 243 K HA -0.213 4.105 4.320 -0.002 0.000 0.214 243 K C -0.885 175.705 176.600 -0.016 0.000 1.052 243 K CA 2.167 58.478 56.287 0.040 0.000 0.932 243 K CB -1.063 31.457 32.500 0.033 0.000 0.716 243 K HN 0.349 nan 8.250 nan 0.000 0.455 244 P HA -0.136 nan 4.420 nan 0.000 0.221 244 P C -0.460 176.609 177.300 -0.384 0.000 1.145 244 P CA 1.255 64.170 63.100 -0.309 0.000 0.795 244 P CB 0.009 31.384 31.700 -0.542 0.000 0.775 245 Y N -1.000 119.289 120.300 -0.018 0.000 2.593 245 Y HA 0.393 4.942 4.550 -0.002 0.000 0.331 245 Y C 1.882 177.764 175.900 -0.031 0.000 0.986 245 Y CA -0.344 57.739 58.100 -0.028 0.000 1.262 245 Y CB -0.325 38.112 38.460 -0.039 0.000 1.098 245 Y HN -0.134 nan 8.280 nan 0.000 0.506 246 E N 1.884 122.127 120.200 0.071 0.000 2.160 246 E HA -0.234 4.114 4.350 -0.002 0.000 0.195 246 E C 1.444 178.069 176.600 0.041 0.000 0.991 246 E CA 1.699 58.122 56.400 0.039 0.000 0.810 246 E CB -0.509 29.202 29.700 0.017 0.000 0.742 246 E HN 0.740 nan 8.360 nan 0.000 0.466 247 N N 0.132 118.860 118.700 0.048 0.000 2.571 247 N HA 0.038 4.777 4.740 -0.002 0.000 0.189 247 N C 0.345 175.855 175.510 -0.000 0.000 1.154 247 N CA 0.269 53.330 53.050 0.018 0.000 0.907 247 N CB -0.087 38.403 38.487 0.004 0.000 0.977 247 N HN 0.467 nan 8.380 nan 0.000 0.449 248 I N 1.110 121.687 120.570 0.011 0.000 2.336 248 I HA 0.161 4.330 4.170 -0.002 0.000 0.292 248 I C -0.142 175.955 176.117 -0.033 0.000 0.991 248 I CA -0.442 60.841 61.300 -0.028 0.000 1.227 248 I CB 1.448 39.422 38.000 -0.043 0.000 1.366 248 I HN -0.081 nan 8.210 nan 0.000 0.466 249 S N 6.454 122.126 115.700 -0.046 0.000 2.648 249 S HA 0.798 5.267 4.470 -0.002 0.000 0.305 249 S C -0.632 173.905 174.600 -0.104 0.000 1.094 249 S CA -0.720 57.450 58.200 -0.050 0.000 0.983 249 S CB 2.152 65.347 63.200 -0.008 0.000 1.101 249 S HN 0.267 nan 8.310 nan 0.000 0.514 250 L N 0.893 122.049 121.223 -0.111 0.000 2.370 250 L HA 0.654 4.993 4.340 -0.002 0.000 0.266 250 L C -0.769 176.063 176.870 -0.062 0.000 1.002 250 L CA -0.417 54.347 54.840 -0.127 0.000 0.818 250 L CB 1.861 43.766 42.059 -0.258 0.000 1.325 250 L HN 0.824 nan 8.230 nan 0.000 0.418 251 C N 2.380 121.601 119.300 -0.131 0.000 2.346 251 C HA 0.445 4.904 4.460 -0.002 0.000 0.326 251 C C -0.325 174.409 174.990 -0.427 0.000 1.224 251 C CA -0.564 58.334 59.018 -0.199 0.000 1.408 251 C CB 0.850 28.441 27.740 -0.249 0.000 2.089 251 C HN 0.891 nan 8.230 nan 0.000 0.456 252 Q N 4.710 124.294 119.800 -0.359 0.000 2.349 252 Q HA 0.549 4.887 4.340 -0.002 0.000 0.254 252 Q C 0.017 175.842 176.000 -0.291 0.000 0.980 252 Q CA -0.141 55.331 55.803 -0.551 0.000 0.924 252 Q CB 1.282 29.906 28.738 -0.190 0.000 1.209 252 Q HN 0.952 nan 8.270 nan 0.000 0.445 253 A N 5.038 127.652 122.820 -0.343 0.000 2.409 253 A HA 0.201 4.519 4.320 -0.002 0.000 0.267 253 A C -0.271 177.304 177.584 -0.015 0.000 1.127 253 A CA -0.496 51.441 52.037 -0.166 0.000 0.795 253 A CB 0.161 18.878 19.000 -0.471 0.000 1.061 253 A HN 0.806 nan 8.150 nan 0.000 0.502 254 K N 2.293 122.740 120.400 0.078 0.000 2.451 254 K HA 0.308 4.627 4.320 -0.002 0.000 0.280 254 K C -1.046 175.655 176.600 0.169 0.000 1.020 254 K CA 0.220 56.565 56.287 0.097 0.000 1.008 254 K CB 0.397 32.938 32.500 0.069 0.000 0.917 254 K HN 0.521 nan 8.250 nan 0.000 0.478 255 L N 3.657 124.951 121.223 0.119 0.000 2.495 255 L HA 0.122 4.461 4.340 -0.002 0.000 0.248 255 L C 0.040 176.934 176.870 0.041 0.000 1.229 255 L CA -0.428 54.475 54.840 0.105 0.000 0.942 255 L CB 0.934 43.078 42.059 0.142 0.000 1.242 255 L HN 0.727 nan 8.230 nan 0.000 0.484 256 D N 1.437 121.839 120.400 0.003 0.000 2.348 256 D HA 0.115 4.754 4.640 -0.002 0.000 0.216 256 D C 0.683 176.974 176.300 -0.014 0.000 0.970 256 D CA 1.019 55.013 54.000 -0.011 0.000 0.889 256 D CB 0.690 41.470 40.800 -0.032 0.000 0.912 256 D HN 0.352 nan 8.370 nan 0.000 0.524 257 I N 0.940 121.500 120.570 -0.018 0.000 2.377 257 I HA 0.283 4.451 4.170 -0.002 0.000 0.293 257 I C 0.389 176.533 176.117 0.046 0.000 0.987 257 I CA -1.046 60.252 61.300 -0.004 0.000 1.185 257 I CB 1.836 39.812 38.000 -0.039 0.000 1.341 257 I HN -0.205 nan 8.210 nan 0.000 0.455 258 A N 4.882 127.756 122.820 0.090 0.000 2.531 258 A HA 0.238 4.556 4.320 -0.002 0.000 0.236 258 A C 0.295 178.065 177.584 0.309 0.000 1.062 258 A CA 0.347 52.495 52.037 0.185 0.000 0.760 258 A CB -0.451 18.719 19.000 0.283 0.000 0.995 258 A HN 0.811 nan 8.150 nan 0.000 0.501 259 F N -0.801 119.156 119.950 0.011 0.000 2.914 259 F HA -0.204 4.322 4.527 -0.001 0.000 0.304 259 F C 1.325 177.115 175.800 -0.017 0.000 0.712 259 F CA 1.007 59.010 58.000 0.004 0.000 1.211 259 F CB -1.617 37.376 39.000 -0.012 0.000 1.515 259 F HN 0.942 nan 8.300 nan 0.000 0.350 260 G N 0.387 109.245 108.800 0.097 0.000 2.476 260 G HA2 0.547 4.506 3.960 -0.002 0.000 0.269 260 G HA3 0.547 4.506 3.960 -0.002 0.000 0.269 260 G C -0.039 174.896 174.900 0.058 0.000 1.195 260 G CA 0.384 45.511 45.100 0.044 0.000 0.843 260 G HN 0.431 nan 8.290 nan 0.000 0.545 261 T N -2.067 112.512 114.554 0.042 0.000 2.906 261 T HA 0.375 4.723 4.350 -0.002 0.000 0.295 261 T C -0.577 174.261 174.700 0.229 0.000 1.061 261 T CA -0.840 61.307 62.100 0.080 0.000 1.000 261 T CB 1.825 70.560 68.868 -0.222 0.000 1.103 261 T HN 0.606 nan 8.240 nan 0.000 0.486 262 H N 1.826 121.054 119.070 0.264 0.000 2.969 262 H HA 0.176 4.731 4.556 -0.002 0.000 0.269 262 H C 0.213 175.721 175.328 0.300 0.000 1.223 262 H CA 0.076 56.316 56.048 0.320 0.000 1.400 262 H CB 0.050 29.937 29.762 0.210 0.000 1.500 262 H HN 0.886 nan 8.280 nan 0.000 0.486 263 H N 3.452 122.437 119.070 -0.142 0.000 2.740 263 H HA 0.069 4.624 4.556 -0.002 0.000 0.265 263 H C -0.099 175.160 175.328 -0.115 0.000 0.978 263 H CA -0.010 55.947 56.048 -0.152 0.000 1.198 263 H CB 0.889 30.522 29.762 -0.215 0.000 1.467 263 H HN 0.461 nan 8.280 nan 0.000 0.511 264 T N 2.458 116.880 114.554 -0.219 0.000 2.905 264 T HA -0.028 4.321 4.350 -0.002 0.000 0.299 264 T C -0.084 174.554 174.700 -0.103 0.000 1.024 264 T CA 0.551 62.560 62.100 -0.152 0.000 1.151 264 T CB 0.322 69.171 68.868 -0.031 0.000 0.987 264 T HN 0.212 nan 8.240 nan 0.000 0.535 265 K N 3.615 123.915 120.400 -0.168 0.000 2.449 265 K HA 0.607 4.925 4.320 -0.002 0.000 0.257 265 K C -0.415 176.109 176.600 -0.127 0.000 0.989 265 K CA -0.186 55.950 56.287 -0.251 0.000 0.916 265 K CB 1.451 33.532 32.500 -0.699 0.000 1.136 265 K HN 0.539 nan 8.250 nan 0.000 0.439 266 M N 3.328 123.027 119.600 0.165 0.000 2.421 266 M HA 0.490 4.969 4.480 -0.002 0.000 0.287 266 M C -1.885 174.628 176.300 0.354 0.000 1.183 266 M CA -0.557 54.874 55.300 0.218 0.000 0.916 266 M CB 1.733 34.267 32.600 -0.110 0.000 1.701 266 M HN 0.535 nan 8.290 nan 0.000 0.470 267 M N 5.360 125.132 119.600 0.286 0.000 2.311 267 M HA 0.517 4.995 4.480 -0.002 0.000 0.325 267 M C -1.493 174.848 176.300 0.068 0.000 1.061 267 M CA -0.666 54.746 55.300 0.187 0.000 0.957 267 M CB 1.831 34.498 32.600 0.111 0.000 1.646 267 M HN 0.569 nan 8.290 nan 0.000 0.434 268 L N 5.073 126.260 121.223 -0.060 0.000 2.287 268 L HA 0.584 4.922 4.340 -0.002 0.000 0.287 268 L C -1.045 175.687 176.870 -0.229 0.000 1.022 268 L CA -0.556 54.158 54.840 -0.210 0.000 0.814 268 L CB 1.076 42.820 42.059 -0.524 0.000 1.217 268 L HN 0.649 nan 8.230 nan 0.000 0.420 269 L N 5.203 126.337 121.223 -0.148 0.000 2.318 269 L HA 0.414 4.753 4.340 -0.002 0.000 0.277 269 L C -0.592 176.000 176.870 -0.465 0.000 1.008 269 L CA -0.527 54.154 54.840 -0.265 0.000 0.846 269 L CB 1.790 43.651 42.059 -0.331 0.000 1.220 269 L HN 0.414 nan 8.230 nan 0.000 0.423 270 L N 4.195 125.349 121.223 -0.116 0.000 2.276 270 L HA 0.503 4.842 4.340 -0.002 0.000 0.286 270 L C -0.905 175.848 176.870 -0.195 0.000 1.061 270 L CA 0.281 55.048 54.840 -0.123 0.000 0.807 270 L CB 0.289 42.399 42.059 0.086 0.000 1.177 270 L HN 0.225 nan 8.230 nan 0.000 0.429 271 Y N 2.127 122.465 120.300 0.064 0.000 2.650 271 Y HA 0.398 4.947 4.550 -0.002 0.000 0.331 271 Y C 1.265 177.194 175.900 0.048 0.000 1.082 271 Y CA -0.937 57.174 58.100 0.017 0.000 1.171 271 Y CB 0.836 39.306 38.460 0.018 0.000 1.326 271 Y HN 0.610 nan 8.280 nan 0.000 0.513 272 E N 0.067 120.398 120.200 0.217 0.000 2.150 272 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 272 E C 0.610 177.303 176.600 0.155 0.000 0.985 272 E CA 1.580 58.065 56.400 0.140 0.000 0.814 272 E CB 0.119 29.875 29.700 0.093 0.000 0.752 272 E HN 0.674 nan 8.360 nan 0.000 0.466 273 E N -0.707 119.605 120.200 0.186 0.000 2.474 273 E HA 0.177 4.525 4.350 -0.002 0.000 0.194 273 E C 0.484 177.220 176.600 0.228 0.000 1.041 273 E CA 0.325 56.816 56.400 0.153 0.000 0.874 273 E CB 1.298 31.042 29.700 0.074 0.000 0.914 273 E HN 0.248 nan 8.360 nan 0.000 0.498 274 G N -0.109 108.894 108.800 0.337 0.000 2.403 274 G HA2 0.232 4.191 3.960 -0.002 0.000 0.223 274 G HA3 0.232 4.191 3.960 -0.002 0.000 0.223 274 G C -2.100 172.956 174.900 0.261 0.000 1.287 274 G CA -0.684 44.658 45.100 0.403 0.000 0.982 274 G HN 0.061 nan 8.290 nan 0.000 0.471 275 L N 0.071 121.364 121.223 0.118 0.000 2.422 275 L HA 0.946 5.285 4.340 -0.002 0.000 0.264 275 L C -0.326 176.562 176.870 0.030 0.000 0.984 275 L CA -0.667 54.096 54.840 -0.127 0.000 0.819 275 L CB 2.195 44.001 42.059 -0.422 0.000 1.330 275 L HN 0.912 nan 8.230 nan 0.000 0.410 276 R N 3.188 123.634 120.500 -0.090 0.000 2.686 276 R HA 0.863 5.202 4.340 -0.002 0.000 0.286 276 R C -1.930 174.389 176.300 0.033 0.000 0.969 276 R CA -0.696 55.380 56.100 -0.040 0.000 0.898 276 R CB 2.183 32.528 30.300 0.075 0.000 1.183 276 R HN 0.551 nan 8.270 nan 0.000 0.456 277 V N 4.168 124.138 119.914 0.093 0.000 2.495 277 V HA 0.443 4.562 4.120 -0.002 0.000 0.298 277 V C -0.643 175.533 176.094 0.137 0.000 1.031 277 V CA -0.742 61.688 62.300 0.217 0.000 0.871 277 V CB 1.885 34.016 31.823 0.515 0.000 0.988 277 V HN 0.491 nan 8.190 nan 0.000 0.432 278 V N 6.431 126.456 119.914 0.185 0.000 2.409 278 V HA 0.545 4.663 4.120 -0.002 0.000 0.291 278 V C -0.342 175.997 176.094 0.409 0.000 1.020 278 V CA -0.374 62.061 62.300 0.226 0.000 0.848 278 V CB 1.741 33.637 31.823 0.123 0.000 0.990 278 V HN 0.689 nan 8.190 nan 0.000 0.430 279 I N 5.761 126.670 120.570 0.564 0.000 2.406 279 I HA 0.647 4.816 4.170 -0.002 0.000 0.290 279 I C -0.094 176.342 176.117 0.531 0.000 0.999 279 I CA -0.261 61.337 61.300 0.497 0.000 1.124 279 I CB 1.528 39.808 38.000 0.466 0.000 1.289 279 I HN 0.985 nan 8.210 nan 0.000 0.441 280 H N 1.397 120.618 119.070 0.253 0.000 3.015 280 H HA 0.544 5.099 4.556 -0.002 0.000 0.282 280 H C -0.085 175.326 175.328 0.138 0.000 1.508 280 H CA -0.338 55.841 56.048 0.218 0.000 1.209 280 H CB 1.318 31.188 29.762 0.179 0.000 1.869 280 H HN 0.341 nan 8.280 nan 0.000 0.591 281 T N -2.305 112.274 114.554 0.043 0.000 3.043 281 T HA 0.344 4.692 4.350 -0.002 0.000 0.272 281 T C -0.129 174.573 174.700 0.004 0.000 0.990 281 T CA -0.173 61.922 62.100 -0.008 0.000 0.897 281 T CB -0.191 68.737 68.868 0.101 0.000 1.111 281 T HN 0.390 nan 8.240 nan 0.000 0.529 282 S N 2.743 118.400 115.700 -0.071 0.000 2.508 282 S HA 0.444 4.912 4.470 -0.002 0.000 0.284 282 S C 0.125 174.697 174.600 -0.046 0.000 1.192 282 S CA -0.831 57.242 58.200 -0.211 0.000 1.070 282 S CB 0.737 63.438 63.200 -0.831 0.000 1.004 282 S HN 0.375 nan 8.310 nan 0.000 0.493 283 N N 1.631 120.256 118.700 -0.125 0.000 2.415 283 N HA 0.099 4.838 4.740 -0.002 0.000 0.248 283 N C -0.355 175.225 175.510 0.117 0.000 1.271 283 N CA 0.068 53.088 53.050 -0.049 0.000 0.913 283 N CB 0.421 38.842 38.487 -0.111 0.000 1.129 283 N HN 0.503 nan 8.380 nan 0.000 0.444 284 L N 2.794 124.039 121.223 0.036 0.000 2.536 284 L HA 0.354 4.692 4.340 -0.002 0.000 0.242 284 L C 0.180 177.054 176.870 0.006 0.000 1.280 284 L CA -0.136 54.852 54.840 0.247 0.000 1.221 284 L CB -0.864 41.314 42.059 0.198 0.000 1.449 284 L HN 0.348 nan 8.230 nan 0.000 0.405 285 I N -4.748 115.571 120.570 -0.418 0.000 2.894 285 I HA 0.276 4.444 4.170 -0.002 0.000 0.302 285 I C 1.085 176.504 176.117 -1.165 0.000 1.188 285 I CA -0.857 60.011 61.300 -0.719 0.000 1.014 285 I CB 1.795 39.623 38.000 -0.286 0.000 1.242 285 I HN 0.150 nan 8.210 nan 0.000 0.430 286 H N 4.475 122.698 119.070 -1.412 0.000 2.352 286 H HA -0.121 4.433 4.556 -0.002 0.000 0.299 286 H C 1.683 176.849 175.328 -0.270 0.000 1.097 286 H CA 2.696 58.167 56.048 -0.962 0.000 1.311 286 H CB 0.439 29.888 29.762 -0.522 0.000 1.377 286 H HN 0.855 nan 8.280 nan 0.000 0.504 287 A N 0.434 123.111 122.820 -0.239 0.000 2.067 287 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 287 A C 1.924 179.413 177.584 -0.158 0.000 1.158 287 A CA 1.521 53.480 52.037 -0.130 0.000 0.661 287 A CB -0.301 18.688 19.000 -0.019 0.000 0.801 287 A HN 0.441 nan 8.150 nan 0.000 0.452 288 D N -2.154 118.119 120.400 -0.211 0.000 2.317 288 D HA -0.048 4.591 4.640 -0.002 0.000 0.211 288 D C 0.728 176.844 176.300 -0.307 0.000 0.966 288 D CA 0.789 54.603 54.000 -0.309 0.000 0.876 288 D CB -0.092 40.462 40.800 -0.410 0.000 0.927 288 D HN 0.735 nan 8.370 nan 0.000 0.519 289 W N -1.338 119.858 121.300 -0.172 0.000 3.005 289 W HA 0.213 4.872 4.660 -0.002 0.000 0.374 289 W C 1.620 178.163 176.519 0.041 0.000 1.076 289 W CA -0.413 56.915 57.345 -0.028 0.000 1.794 289 W CB 0.071 29.564 29.460 0.056 0.000 1.113 289 W HN 0.025 nan 8.180 nan 0.000 0.584 290 H N 0.282 119.329 119.070 -0.039 0.000 2.297 290 H HA 0.174 4.729 4.556 -0.002 0.000 0.317 290 H C 1.086 176.408 175.328 -0.010 0.000 1.062 290 H CA 1.649 57.653 56.048 -0.074 0.000 1.431 290 H CB 0.299 29.918 29.762 -0.238 0.000 1.452 290 H HN -0.007 nan 8.280 nan 0.000 0.565 291 Q N 0.278 119.987 119.800 -0.151 0.000 2.106 291 Q HA 0.248 4.586 4.340 -0.002 0.000 0.273 291 Q C -0.739 175.178 176.000 -0.138 0.000 0.853 291 Q CA -0.177 55.504 55.803 -0.204 0.000 1.118 291 Q CB 1.420 30.023 28.738 -0.226 0.000 1.240 291 Q HN 0.228 nan 8.270 nan 0.000 0.445 292 K N 0.491 120.813 120.400 -0.131 0.000 2.166 292 K HA 0.447 4.766 4.320 -0.002 0.000 0.245 292 K C -0.327 176.188 176.600 -0.141 0.000 0.967 292 K CA -0.603 55.586 56.287 -0.164 0.000 0.863 292 K CB 1.644 34.032 32.500 -0.186 0.000 1.107 292 K HN -0.151 nan 8.250 nan 0.000 0.436 293 T N 3.088 117.542 114.554 -0.167 0.000 2.729 293 T HA 0.152 4.500 4.350 -0.002 0.000 0.296 293 T C -0.372 174.273 174.700 -0.092 0.000 0.928 293 T CA -0.422 61.623 62.100 -0.093 0.000 1.045 293 T CB 0.382 69.252 68.868 0.004 0.000 0.902 293 T HN 0.276 nan 8.240 nan 0.000 0.500 294 Q N 1.499 121.257 119.800 -0.070 0.000 2.423 294 Q HA 0.636 4.974 4.340 -0.002 0.000 0.278 294 Q C -0.152 175.854 176.000 0.010 0.000 1.097 294 Q CA -0.937 54.833 55.803 -0.055 0.000 0.809 294 Q CB 2.859 31.462 28.738 -0.224 0.000 1.391 294 Q HN 0.761 nan 8.270 nan 0.000 0.428 295 G N 0.752 109.629 108.800 0.128 0.000 2.432 295 G HA2 0.773 4.731 3.960 -0.002 0.000 0.331 295 G HA3 0.773 4.731 3.960 -0.002 0.000 0.331 295 G C -0.825 174.241 174.900 0.277 0.000 1.170 295 G CA -0.440 44.789 45.100 0.215 0.000 0.943 295 G HN 0.426 nan 8.290 nan 0.000 0.483 296 I N 0.167 120.902 120.570 0.276 0.000 2.569 296 I HA 0.349 4.518 4.170 -0.002 0.000 0.290 296 I C -1.397 175.087 176.117 0.611 0.000 1.088 296 I CA -0.624 60.919 61.300 0.404 0.000 1.047 296 I CB 2.767 40.930 38.000 0.272 0.000 1.237 296 I HN 0.616 nan 8.210 nan 0.000 0.421 297 W N 7.966 129.561 121.300 0.491 0.000 2.475 297 W HA 0.670 5.328 4.660 -0.002 0.000 0.317 297 W C -1.797 174.955 176.519 0.388 0.000 1.046 297 W CA -0.648 57.009 57.345 0.519 0.000 1.215 297 W CB 0.994 30.761 29.460 0.512 0.000 1.335 297 W HN 0.250 nan 8.180 nan 0.000 0.471 298 L N 7.161 128.151 121.223 -0.387 0.000 2.287 298 L HA 0.301 4.639 4.340 -0.002 0.000 0.287 298 L C 0.943 177.075 176.870 -1.230 0.000 1.022 298 L CA -0.824 53.682 54.840 -0.558 0.000 0.814 298 L CB 1.213 43.198 42.059 -0.124 0.000 1.217 298 L HN 0.640 nan 8.230 nan 0.000 0.420 299 S N 4.207 119.099 115.700 -1.346 0.000 2.589 299 S HA 0.381 4.850 4.470 -0.002 0.000 0.265 299 S C -2.329 171.882 174.600 -0.649 0.000 1.342 299 S CA -0.972 56.558 58.200 -1.115 0.000 1.005 299 S CB 0.492 63.300 63.200 -0.653 0.000 0.909 299 S HN 0.338 nan 8.310 nan 0.000 0.555 300 P HA 0.205 nan 4.420 nan 0.000 0.273 300 P C -0.572 176.376 177.300 -0.587 0.000 1.250 300 P CA -0.736 62.102 63.100 -0.436 0.000 0.793 300 P CB 0.167 31.713 31.700 -0.258 0.000 1.011 301 L N 2.103 123.154 121.223 -0.286 0.000 2.456 301 L HA 0.161 4.500 4.340 -0.002 0.000 0.277 301 L C -0.972 175.866 176.870 -0.053 0.000 1.124 301 L CA -0.084 54.677 54.840 -0.131 0.000 0.880 301 L CB -1.550 40.494 42.059 -0.024 0.000 1.192 301 L HN 0.138 nan 8.230 nan 0.000 0.463 302 Y N 7.357 127.729 120.300 0.121 0.000 2.365 302 Y HA 0.412 4.961 4.550 -0.002 0.000 0.340 302 Y C -1.875 174.169 175.900 0.240 0.000 1.016 302 Y CA -2.903 55.287 58.100 0.150 0.000 1.196 302 Y CB -0.065 38.485 38.460 0.149 0.000 1.167 302 Y HN 0.555 nan 8.280 nan 0.000 0.509 303 P HA 0.181 nan 4.420 nan 0.000 0.276 303 P C -0.273 177.159 177.300 0.221 0.000 1.244 303 P CA -0.593 62.663 63.100 0.261 0.000 0.801 303 P CB 1.070 32.859 31.700 0.149 0.000 1.006 304 R N 1.163 121.688 120.500 0.043 0.000 2.543 304 R HA 0.267 4.606 4.340 -0.002 0.000 0.277 304 R C 0.340 176.577 176.300 -0.104 0.000 1.074 304 R CA -0.501 55.447 56.100 -0.254 0.000 1.076 304 R CB -0.077 30.074 30.300 -0.248 0.000 0.993 304 R HN 0.490 nan 8.270 nan 0.000 0.459 305 I N 2.902 123.403 120.570 -0.115 0.000 2.556 305 I HA 0.004 4.173 4.170 -0.002 0.000 0.284 305 I C 0.851 176.933 176.117 -0.058 0.000 1.114 305 I CA 0.044 61.315 61.300 -0.048 0.000 1.418 305 I CB 1.083 39.067 38.000 -0.027 0.000 1.394 305 I HN 0.660 nan 8.210 nan 0.000 0.552 306 A N 4.271 127.066 122.820 -0.042 0.000 2.587 306 A HA 0.116 4.435 4.320 -0.002 0.000 0.233 306 A C 1.417 178.962 177.584 -0.065 0.000 1.049 306 A CA 0.573 52.583 52.037 -0.046 0.000 0.754 306 A CB -0.296 18.683 19.000 -0.036 0.000 0.977 306 A HN 0.961 nan 8.150 nan 0.000 0.509 307 D N 1.652 122.019 120.400 -0.056 0.000 2.203 307 D HA 0.040 4.678 4.640 -0.002 0.000 0.199 307 D C 1.281 177.534 176.300 -0.079 0.000 0.997 307 D CA 1.788 55.753 54.000 -0.058 0.000 0.863 307 D CB -0.205 40.570 40.800 -0.041 0.000 0.928 307 D HN 1.182 nan 8.370 nan 0.000 0.458 308 G N -1.453 107.287 108.800 -0.099 0.000 4.144 308 G HA2 0.441 4.400 3.960 -0.002 0.000 0.297 308 G HA3 0.441 4.400 3.960 -0.002 0.000 0.297 308 G C 0.069 174.801 174.900 -0.280 0.000 1.090 308 G CA 0.738 45.751 45.100 -0.144 0.000 0.870 308 G HN 0.458 nan 8.290 nan 0.000 0.532 309 T N -0.086 114.288 114.554 -0.299 0.000 2.908 309 T HA 0.502 4.851 4.350 -0.002 0.000 0.290 309 T C -1.119 173.337 174.700 -0.407 0.000 1.034 309 T CA -0.528 61.353 62.100 -0.364 0.000 1.010 309 T CB 0.929 69.719 68.868 -0.130 0.000 1.068 309 T HN 0.300 nan 8.240 nan 0.000 0.481 310 H N 2.613 121.690 119.070 0.013 0.000 2.572 310 H HA 0.488 5.043 4.556 -0.002 0.000 0.248 310 H C -0.234 175.106 175.328 0.021 0.000 1.397 310 H CA -0.801 55.256 56.048 0.015 0.000 1.319 310 H CB 0.091 29.861 29.762 0.014 0.000 1.452 310 H HN 0.335 nan 8.280 nan 0.000 0.535 311 K N -0.308 120.147 120.400 0.092 0.000 2.435 311 K HA 0.436 4.755 4.320 -0.002 0.000 0.251 311 K C 0.390 177.035 176.600 0.075 0.000 0.954 311 K CA -0.878 55.456 56.287 0.079 0.000 0.820 311 K CB 1.998 34.532 32.500 0.057 0.000 1.292 311 K HN 0.297 nan 8.250 nan 0.000 0.436 312 S N 0.258 116.002 115.700 0.074 0.000 2.436 312 S HA 0.062 4.531 4.470 -0.002 0.000 0.228 312 S C 1.508 176.155 174.600 0.078 0.000 1.014 312 S CA 0.565 58.815 58.200 0.083 0.000 0.950 312 S CB -0.576 62.672 63.200 0.080 0.000 0.784 312 S HN 1.199 nan 8.310 nan 0.000 0.504 313 G N 0.771 109.607 108.800 0.060 0.000 2.168 313 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.257 313 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.257 313 G C -0.159 174.759 174.900 0.029 0.000 0.997 313 G CA 0.501 45.629 45.100 0.046 0.000 0.708 313 G HN 0.749 nan 8.290 nan 0.000 0.520 314 E N 0.813 121.034 120.200 0.035 0.000 2.277 314 E HA 0.656 5.004 4.350 -0.002 0.000 0.274 314 E C 0.756 177.344 176.600 -0.020 0.000 1.022 314 E CA 0.131 56.544 56.400 0.022 0.000 0.853 314 E CB 0.900 30.630 29.700 0.049 0.000 1.086 314 E HN 0.565 nan 8.360 nan 0.000 0.397 315 S N 3.195 118.866 115.700 -0.050 0.000 2.687 315 S HA 0.462 4.931 4.470 -0.002 0.000 0.283 315 S C -1.768 172.689 174.600 -0.237 0.000 1.170 315 S CA -1.116 57.024 58.200 -0.100 0.000 1.008 315 S CB 1.243 64.395 63.200 -0.081 0.000 1.026 315 S HN 0.476 nan 8.310 nan 0.000 0.541 316 P HA -0.031 nan 4.420 nan 0.000 0.225 316 P C 1.194 178.217 177.300 -0.462 0.000 1.148 316 P CA 1.263 64.179 63.100 -0.306 0.000 0.779 316 P CB -0.627 30.981 31.700 -0.152 0.000 0.780 317 T N -5.880 108.392 114.554 -0.471 0.000 3.107 317 T HA 0.054 4.403 4.350 -0.002 0.000 0.249 317 T C 0.390 174.945 174.700 -0.242 0.000 1.096 317 T CA -0.123 61.578 62.100 -0.666 0.000 1.012 317 T CB -1.159 67.084 68.868 -1.042 0.000 0.977 317 T HN 0.159 nan 8.240 nan 0.000 0.527 318 H N -1.575 117.463 119.070 -0.053 0.000 2.899 318 H HA -0.181 4.373 4.556 -0.002 0.000 0.282 318 H C 0.557 175.902 175.328 0.029 0.000 1.198 318 H CA 0.667 56.721 56.048 0.011 0.000 1.140 318 H CB -2.482 27.297 29.762 0.027 0.000 1.317 318 H HN 0.476 nan 8.280 nan 0.000 0.375 319 F N 1.494 121.401 119.950 -0.070 0.000 2.134 319 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 319 F C 2.417 178.205 175.800 -0.019 0.000 1.097 319 F CA 2.172 60.137 58.000 -0.057 0.000 1.264 319 F CB -0.040 38.909 39.000 -0.085 0.000 1.001 319 F HN 0.218 nan 8.300 nan 0.000 0.479 320 K N 0.424 120.924 120.400 0.166 0.000 2.002 320 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 320 K C 2.275 178.866 176.600 -0.014 0.000 1.048 320 K CA 1.374 57.697 56.287 0.060 0.000 0.930 320 K CB -0.555 31.975 32.500 0.050 0.000 0.714 320 K HN 0.276 nan 8.250 nan 0.000 0.438 321 A N 1.391 124.231 122.820 0.033 0.000 1.908 321 A HA -0.239 4.079 4.320 -0.002 0.000 0.218 321 A C 1.787 179.367 177.584 -0.007 0.000 1.181 321 A CA 2.116 54.172 52.037 0.031 0.000 0.627 321 A CB -0.987 18.059 19.000 0.076 0.000 0.818 321 A HN 0.596 nan 8.150 nan 0.000 0.445 322 N N -0.785 117.887 118.700 -0.046 0.000 2.166 322 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 322 N C 1.645 177.106 175.510 -0.080 0.000 1.019 322 N CA 1.166 54.164 53.050 -0.086 0.000 0.856 322 N CB -0.177 38.233 38.487 -0.129 0.000 0.993 322 N HN 0.413 nan 8.380 nan 0.000 0.426 323 L N 1.247 122.345 121.223 -0.207 0.000 2.072 323 L HA 0.023 4.361 4.340 -0.002 0.000 0.205 323 L C 1.775 178.675 176.870 0.050 0.000 1.079 323 L CA 1.256 56.004 54.840 -0.153 0.000 0.752 323 L CB -0.280 41.586 42.059 -0.323 0.000 0.906 323 L HN 0.146 nan 8.230 nan 0.000 0.436 324 I N -1.104 119.473 120.570 0.011 0.000 2.286 324 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 324 I C 2.372 178.570 176.117 0.134 0.000 1.115 324 I CA 1.292 62.618 61.300 0.043 0.000 1.392 324 I CB -0.356 37.606 38.000 -0.062 0.000 1.065 324 I HN 0.201 nan 8.210 nan 0.000 0.418 325 S N -0.190 115.597 115.700 0.144 0.000 2.368 325 S HA -0.238 4.231 4.470 -0.002 0.000 0.225 325 S C 1.949 176.777 174.600 0.381 0.000 1.030 325 S CA 1.300 59.631 58.200 0.218 0.000 0.999 325 S CB -0.435 62.849 63.200 0.140 0.000 0.844 325 S HN 0.460 nan 8.310 nan 0.000 0.459 326 Y N 2.277 122.763 120.300 0.309 0.000 2.128 326 Y HA -0.121 4.427 4.550 -0.002 0.000 0.284 326 Y C 1.852 177.993 175.900 0.401 0.000 1.154 326 Y CA 1.441 59.779 58.100 0.397 0.000 1.149 326 Y CB -0.416 38.211 38.460 0.278 0.000 0.976 326 Y HN 0.145 nan 8.280 nan 0.000 0.505 327 L N -1.037 120.355 121.223 0.281 0.000 2.141 327 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 327 L C 2.288 179.309 176.870 0.252 0.000 1.094 327 L CA 1.642 56.617 54.840 0.224 0.000 0.763 327 L CB -0.889 41.284 42.059 0.189 0.000 0.908 327 L HN 0.173 nan 8.230 nan 0.000 0.437 328 T N 0.020 114.707 114.554 0.221 0.000 2.881 328 T HA -0.119 4.230 4.350 -0.002 0.000 0.270 328 T C 1.940 176.760 174.700 0.199 0.000 1.068 328 T CA 1.160 63.380 62.100 0.200 0.000 1.131 328 T CB -0.132 68.847 68.868 0.185 0.000 0.871 328 T HN 0.444 nan 8.240 nan 0.000 0.479 329 A N 0.032 122.962 122.820 0.184 0.000 2.121 329 A HA -0.012 4.306 4.320 -0.002 0.000 0.218 329 A C 1.738 179.373 177.584 0.084 0.000 1.154 329 A CA 0.899 52.987 52.037 0.086 0.000 0.679 329 A CB -0.763 18.184 19.000 -0.088 0.000 0.795 329 A HN 0.557 nan 8.150 nan 0.000 0.458 330 Y N -0.963 119.357 120.300 0.032 0.000 2.439 330 Y HA -0.033 4.516 4.550 -0.002 0.000 0.292 330 Y C 1.153 177.085 175.900 0.052 0.000 1.130 330 Y CA 0.667 58.807 58.100 0.066 0.000 1.254 330 Y CB -0.277 38.193 38.460 0.016 0.000 1.000 330 Y HN 0.436 nan 8.280 nan 0.000 0.554 331 N N -0.246 118.581 118.700 0.211 0.000 2.725 331 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 331 N C -1.034 174.549 175.510 0.121 0.000 1.031 331 N CA 0.680 53.812 53.050 0.137 0.000 0.720 331 N CB -0.999 37.547 38.487 0.098 0.000 0.930 331 N HN 0.333 nan 8.380 nan 0.000 0.543 332 A N 0.161 123.059 122.820 0.130 0.000 2.343 332 A HA 0.672 4.990 4.320 -0.002 0.000 0.316 332 A C -1.088 176.536 177.584 0.066 0.000 1.104 332 A CA -1.165 50.922 52.037 0.083 0.000 0.768 332 A CB 1.385 20.422 19.000 0.062 0.000 1.213 332 A HN 0.082 nan 8.150 nan 0.000 0.456 333 P HA -0.192 nan 4.420 nan 0.000 0.215 333 P C 1.474 178.806 177.300 0.053 0.000 1.153 333 P CA 2.167 65.297 63.100 0.049 0.000 0.853 333 P CB 0.034 31.756 31.700 0.037 0.000 0.788 334 S N -0.982 114.746 115.700 0.046 0.000 2.489 334 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 334 S C 1.930 176.618 174.600 0.148 0.000 0.995 334 S CA 0.424 58.666 58.200 0.071 0.000 0.934 334 S CB -1.293 61.935 63.200 0.047 0.000 0.771 334 S HN 0.092 nan 8.310 nan 0.000 0.522 335 L N 0.166 121.455 121.223 0.110 0.000 2.446 335 L HA 0.242 4.581 4.340 -0.002 0.000 0.219 335 L C 2.521 179.510 176.870 0.197 0.000 1.116 335 L CA 0.524 55.468 54.840 0.173 0.000 0.844 335 L CB -0.249 41.828 42.059 0.029 0.000 0.970 335 L HN 0.243 nan 8.230 nan 0.000 0.457 336 K N 0.750 121.231 120.400 0.135 0.000 2.148 336 K HA -0.150 4.168 4.320 -0.002 0.000 0.204 336 K C 1.910 178.575 176.600 0.108 0.000 1.050 336 K CA 1.243 57.604 56.287 0.124 0.000 0.942 336 K CB 0.057 32.613 32.500 0.093 0.000 0.724 336 K HN 0.162 nan 8.250 nan 0.000 0.446 337 E N -0.766 119.471 120.200 0.061 0.000 2.110 337 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 337 E C 1.985 178.521 176.600 -0.106 0.000 0.988 337 E CA 1.150 57.517 56.400 -0.055 0.000 0.804 337 E CB -0.396 29.217 29.700 -0.145 0.000 0.745 337 E HN 0.470 nan 8.360 nan 0.000 0.458 338 W N 1.032 122.371 121.300 0.066 0.000 2.418 338 W HA 0.070 4.729 4.660 -0.002 0.000 0.292 338 W C 2.283 178.852 176.519 0.084 0.000 1.213 338 W CA 0.146 57.539 57.345 0.080 0.000 1.283 338 W CB -0.288 29.232 29.460 0.100 0.000 1.119 338 W HN -0.048 nan 8.180 nan 0.000 0.542 339 I N 0.321 121.058 120.570 0.279 0.000 2.163 339 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 339 I C 1.870 178.099 176.117 0.186 0.000 1.085 339 I CA 1.510 62.917 61.300 0.177 0.000 1.347 339 I CB -0.516 37.588 38.000 0.172 0.000 1.044 339 I HN -0.111 nan 8.210 nan 0.000 0.408 340 D N 0.233 120.758 120.400 0.208 0.000 2.178 340 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 340 D C 2.341 178.749 176.300 0.180 0.000 0.980 340 D CA 1.017 55.150 54.000 0.222 0.000 0.842 340 D CB -0.253 40.613 40.800 0.111 0.000 0.948 340 D HN 0.151 nan 8.370 nan 0.000 0.472 341 V N 0.904 120.888 119.914 0.117 0.000 2.307 341 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 341 V C 2.480 178.747 176.094 0.288 0.000 1.045 341 V CA 1.051 63.436 62.300 0.143 0.000 1.024 341 V CB -0.307 31.513 31.823 -0.005 0.000 0.651 341 V HN 0.163 nan 8.190 nan 0.000 0.449 342 I N -0.835 119.868 120.570 0.221 0.000 2.226 342 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 342 I C 2.537 178.744 176.117 0.149 0.000 1.100 342 I CA 1.439 62.839 61.300 0.166 0.000 1.374 342 I CB -0.617 37.432 38.000 0.081 0.000 1.057 342 I HN 0.373 nan 8.210 nan 0.000 0.413 343 H N 1.347 120.506 119.070 0.147 0.000 2.426 343 H HA -0.159 4.396 4.556 -0.002 0.000 0.298 343 H C 1.927 177.309 175.328 0.089 0.000 1.107 343 H CA 1.309 57.419 56.048 0.103 0.000 1.298 343 H CB -0.106 29.704 29.762 0.080 0.000 1.377 343 H HN 0.364 nan 8.280 nan 0.000 0.519 344 K N 0.252 120.789 120.400 0.229 0.000 2.459 344 K HA 0.004 4.323 4.320 -0.002 0.000 0.193 344 K C -0.033 176.529 176.600 -0.063 0.000 1.030 344 K CA 0.149 56.479 56.287 0.071 0.000 1.026 344 K CB 0.278 32.786 32.500 0.014 0.000 0.809 344 K HN 0.335 nan 8.250 nan 0.000 0.504 345 H N -0.476 118.642 119.070 0.081 0.000 2.616 345 H HA 0.142 4.697 4.556 -0.002 0.000 0.353 345 H C -0.824 174.524 175.328 0.032 0.000 1.170 345 H CA -0.823 55.270 56.048 0.075 0.000 1.212 345 H CB 1.368 31.195 29.762 0.109 0.000 1.653 345 H HN -0.159 nan 8.280 nan 0.000 0.537 346 D N 1.906 122.403 120.400 0.163 0.000 2.428 346 D HA 0.096 4.735 4.640 -0.002 0.000 0.221 346 D C -0.369 175.943 176.300 0.021 0.000 1.123 346 D CA -0.222 53.830 54.000 0.087 0.000 0.869 346 D CB 0.559 41.421 40.800 0.103 0.000 1.032 346 D HN 0.299 nan 8.370 nan 0.000 0.506 347 L N 3.012 124.146 121.223 -0.148 0.000 2.741 347 L HA 0.077 4.416 4.340 -0.002 0.000 0.237 347 L C 2.188 179.007 176.870 -0.085 0.000 1.178 347 L CA 0.121 54.695 54.840 -0.444 0.000 0.973 347 L CB -0.233 41.505 42.059 -0.535 0.000 1.255 347 L HN 0.391 nan 8.230 nan 0.000 0.498 348 S N -1.366 114.343 115.700 0.016 0.000 2.419 348 S HA -0.124 4.345 4.470 -0.002 0.000 0.233 348 S C 1.553 176.182 174.600 0.048 0.000 1.016 348 S CA 0.780 58.995 58.200 0.026 0.000 0.974 348 S CB -0.150 63.069 63.200 0.032 0.000 0.786 348 S HN 0.407 nan 8.310 nan 0.000 0.492 349 E N 1.737 122.005 120.200 0.114 0.000 2.478 349 E HA 0.042 4.391 4.350 -0.002 0.000 0.198 349 E C 0.121 176.784 176.600 0.104 0.000 1.046 349 E CA 0.334 56.799 56.400 0.109 0.000 0.870 349 E CB -0.681 29.094 29.700 0.125 0.000 0.818 349 E HN 0.530 nan 8.360 nan 0.000 0.527 350 T N 2.491 117.108 114.554 0.105 0.000 2.867 350 T HA 0.027 4.375 4.350 -0.002 0.000 0.297 350 T C 1.053 175.729 174.700 -0.041 0.000 0.989 350 T CA 0.110 62.230 62.100 0.033 0.000 1.159 350 T CB -0.007 68.759 68.868 -0.171 0.000 0.928 350 T HN 0.351 nan 8.240 nan 0.000 0.538 351 N N 0.888 119.592 118.700 0.008 0.000 2.204 351 N HA 0.228 4.967 4.740 -0.002 0.000 0.219 351 N C 0.109 175.579 175.510 -0.067 0.000 1.151 351 N CA -0.498 52.543 53.050 -0.016 0.000 0.867 351 N CB 0.474 39.010 38.487 0.081 0.000 1.043 351 N HN 0.424 nan 8.380 nan 0.000 0.516 352 V N -2.244 117.541 119.914 -0.215 0.000 2.881 352 V HA 0.569 4.688 4.120 -0.002 0.000 0.316 352 V C -1.025 174.882 176.094 -0.312 0.000 1.070 352 V CA -1.082 61.019 62.300 -0.331 0.000 0.976 352 V CB 0.782 32.153 31.823 -0.754 0.000 1.038 352 V HN -0.042 nan 8.190 nan 0.000 0.446 353 Y N 1.749 121.963 120.300 -0.144 0.000 2.342 353 Y HA 0.642 5.191 4.550 -0.002 0.000 0.334 353 Y C 0.030 175.883 175.900 -0.078 0.000 1.067 353 Y CA -0.546 57.518 58.100 -0.060 0.000 1.128 353 Y CB 1.784 40.190 38.460 -0.090 0.000 1.200 353 Y HN 0.676 nan 8.280 nan 0.000 0.464 354 L N 5.032 126.303 121.223 0.079 0.000 2.319 354 L HA 0.398 4.736 4.340 -0.002 0.000 0.280 354 L C -0.809 176.032 176.870 -0.049 0.000 1.099 354 L CA 0.191 54.985 54.840 -0.077 0.000 0.828 354 L CB -0.028 41.834 42.059 -0.328 0.000 1.150 354 L HN 0.480 nan 8.230 nan 0.000 0.442 355 I N 5.196 125.735 120.570 -0.050 0.000 2.410 355 I HA 0.477 4.645 4.170 -0.002 0.000 0.286 355 I C 0.379 176.484 176.117 -0.020 0.000 1.009 355 I CA -0.427 60.867 61.300 -0.011 0.000 1.111 355 I CB 1.499 39.521 38.000 0.035 0.000 1.262 355 I HN 0.718 nan 8.210 nan 0.000 0.443 356 G N 3.514 112.364 108.800 0.084 0.000 2.498 356 G HA2 0.675 4.634 3.960 -0.002 0.000 0.312 356 G HA3 0.675 4.634 3.960 -0.002 0.000 0.312 356 G C -1.149 173.940 174.900 0.315 0.000 1.230 356 G CA -0.381 44.821 45.100 0.169 0.000 0.968 356 G HN 0.479 nan 8.290 nan 0.000 0.481 357 S N -0.467 115.319 115.700 0.143 0.000 2.513 357 S HA 0.836 5.305 4.470 -0.002 0.000 0.299 357 S C -0.097 174.361 174.600 -0.236 0.000 1.087 357 S CA -0.621 57.571 58.200 -0.013 0.000 1.012 357 S CB 1.905 65.044 63.200 -0.101 0.000 1.044 357 S HN 1.067 nan 8.310 nan 0.000 0.485 358 T N -0.119 114.034 114.554 -0.668 0.000 2.903 358 T HA 0.672 5.021 4.350 -0.002 0.000 0.299 358 T C -3.385 170.949 174.700 -0.610 0.000 1.093 358 T CA -2.613 58.946 62.100 -0.901 0.000 1.002 358 T CB 1.382 69.543 68.868 -1.177 0.000 1.127 358 T HN 0.181 nan 8.240 nan 0.000 0.488 359 P HA 0.554 nan 4.420 nan 0.000 0.271 359 P C 0.287 177.431 177.300 -0.260 0.000 1.216 359 P CA 0.626 63.498 63.100 -0.381 0.000 0.771 359 P CB 0.627 32.080 31.700 -0.413 0.000 0.864 360 G N 2.014 110.660 108.800 -0.256 0.000 2.324 360 G HA2 0.331 4.290 3.960 -0.002 0.000 0.293 360 G HA3 0.331 4.290 3.960 -0.002 0.000 0.293 360 G C -1.779 172.690 174.900 -0.718 0.000 1.297 360 G CA -0.899 43.822 45.100 -0.632 0.000 0.853 360 G HN 0.377 nan 8.290 nan 0.000 0.535 361 R N -0.390 119.598 120.500 -0.854 0.000 2.409 361 R HA 0.578 4.917 4.340 -0.002 0.000 0.313 361 R C -1.400 174.512 176.300 -0.647 0.000 0.953 361 R CA -0.435 55.345 56.100 -0.532 0.000 0.849 361 R CB 1.316 31.451 30.300 -0.275 0.000 1.171 361 R HN 0.283 nan 8.270 nan 0.000 0.458 362 F N 1.582 121.513 119.950 -0.031 0.000 2.444 362 F HA 0.398 4.923 4.527 -0.002 0.000 0.342 362 F C 0.419 176.196 175.800 -0.040 0.000 1.121 362 F CA -0.630 57.370 58.000 -0.001 0.000 0.997 362 F CB 1.857 40.897 39.000 0.068 0.000 1.130 362 F HN 0.212 nan 8.300 nan 0.000 0.454 363 Q N 1.156 121.029 119.800 0.122 0.000 2.345 363 Q HA 0.619 4.958 4.340 -0.002 0.000 0.268 363 Q C 0.611 176.648 176.000 0.060 0.000 1.054 363 Q CA -0.347 55.487 55.803 0.051 0.000 0.835 363 Q CB 2.422 31.171 28.738 0.018 0.000 1.339 363 Q HN 0.909 nan 8.270 nan 0.000 0.447 364 G N 1.093 109.916 108.800 0.038 0.000 2.622 364 G HA2 -0.438 3.520 3.960 -0.002 0.000 0.307 364 G HA3 -0.438 3.520 3.960 -0.002 0.000 0.307 364 G C 0.973 175.899 174.900 0.044 0.000 1.226 364 G CA 0.680 45.803 45.100 0.038 0.000 0.997 364 G HN 0.915 nan 8.290 nan 0.000 0.551 365 S N -0.359 115.361 115.700 0.034 0.000 2.400 365 S HA -0.152 4.316 4.470 -0.002 0.000 0.232 365 S C 2.090 176.697 174.600 0.011 0.000 1.025 365 S CA 2.116 60.327 58.200 0.018 0.000 0.993 365 S CB -0.361 62.842 63.200 0.004 0.000 0.808 365 S HN 0.748 nan 8.310 nan 0.000 0.478 366 Q N 0.940 120.769 119.800 0.048 0.000 2.291 366 Q HA -0.032 4.307 4.340 -0.002 0.000 0.206 366 Q C 2.091 178.110 176.000 0.032 0.000 0.976 366 Q CA 0.924 56.773 55.803 0.076 0.000 0.875 366 Q CB -0.186 28.697 28.738 0.241 0.000 0.927 366 Q HN 0.641 nan 8.270 nan 0.000 0.450 367 K N 0.579 121.004 120.400 0.041 0.000 2.103 367 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 367 K C 1.230 177.823 176.600 -0.011 0.000 1.048 367 K CA 1.250 57.520 56.287 -0.028 0.000 0.930 367 K CB 0.040 32.473 32.500 -0.113 0.000 0.716 367 K HN 0.180 nan 8.250 nan 0.000 0.444 368 D N 0.331 120.739 120.400 0.014 0.000 2.378 368 D HA -0.079 4.559 4.640 -0.002 0.000 0.222 368 D C 1.113 177.278 176.300 -0.224 0.000 0.980 368 D CA 0.734 54.717 54.000 -0.028 0.000 0.907 368 D CB -0.301 40.468 40.800 -0.053 0.000 0.899 368 D HN 0.303 nan 8.370 nan 0.000 0.527 369 N N -1.127 117.303 118.700 -0.451 0.000 2.354 369 N HA -0.023 4.716 4.740 -0.002 0.000 0.179 369 N C -0.093 174.734 175.510 -1.139 0.000 1.021 369 N CA 0.471 52.947 53.050 -0.958 0.000 0.887 369 N CB 0.343 37.956 38.487 -1.457 0.000 0.974 369 N HN 0.157 nan 8.380 nan 0.000 0.437 370 W N -0.484 120.672 121.300 -0.241 0.000 3.031 370 W HA 0.543 5.201 4.660 -0.003 0.000 0.337 370 W C 0.610 177.071 176.519 -0.097 0.000 1.187 370 W CA -0.722 56.484 57.345 -0.232 0.000 1.166 370 W CB 0.678 29.847 29.460 -0.484 0.000 1.437 370 W HN -0.002 nan 8.180 nan 0.000 0.551 371 G N 0.907 109.864 108.800 0.262 0.000 2.564 371 G HA2 -0.452 3.506 3.960 -0.002 0.000 0.273 371 G HA3 -0.452 3.506 3.960 -0.002 0.000 0.273 371 G C 0.509 175.703 174.900 0.491 0.000 1.242 371 G CA 1.124 46.424 45.100 0.334 0.000 0.951 371 G HN 1.300 nan 8.290 nan 0.000 0.564 372 H N -1.348 118.103 119.070 0.634 0.000 2.495 372 H HA 0.278 4.833 4.556 -0.002 0.000 0.287 372 H C 2.220 177.669 175.328 0.201 0.000 1.033 372 H CA 1.847 58.109 56.048 0.358 0.000 1.307 372 H CB -0.225 29.643 29.762 0.177 0.000 1.401 372 H HN 0.356 nan 8.280 nan 0.000 0.555 373 F N 1.122 120.923 119.950 -0.248 0.000 2.234 373 F HA 0.035 4.560 4.527 -0.003 0.000 0.299 373 F C 2.655 178.379 175.800 -0.126 0.000 1.087 373 F CA 1.116 59.015 58.000 -0.168 0.000 1.340 373 F CB -0.227 38.657 39.000 -0.193 0.000 1.031 373 F HN 0.182 nan 8.300 nan 0.000 0.500 374 R N 0.569 121.109 120.500 0.067 0.000 2.073 374 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 374 R C 2.070 178.319 176.300 -0.085 0.000 1.134 374 R CA 1.453 57.528 56.100 -0.042 0.000 0.952 374 R CB -1.121 29.153 30.300 -0.044 0.000 0.850 374 R HN 0.263 nan 8.270 nan 0.000 0.433 375 L N 1.146 122.340 121.223 -0.049 0.000 2.012 375 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 375 L C 2.234 178.931 176.870 -0.290 0.000 1.073 375 L CA 2.356 57.084 54.840 -0.186 0.000 0.748 375 L CB -0.760 41.186 42.059 -0.188 0.000 0.891 375 L HN 0.353 nan 8.230 nan 0.000 0.431 376 K N -0.349 119.898 120.400 -0.254 0.000 2.032 376 K HA -0.286 4.033 4.320 -0.002 0.000 0.209 376 K C 2.276 178.701 176.600 -0.291 0.000 1.048 376 K CA 1.911 58.010 56.287 -0.314 0.000 0.927 376 K CB -0.235 32.033 32.500 -0.388 0.000 0.712 376 K HN 0.178 nan 8.250 nan 0.000 0.441 377 K N 0.944 121.199 120.400 -0.243 0.000 2.063 377 K HA -0.087 4.232 4.320 -0.002 0.000 0.208 377 K C 1.887 178.352 176.600 -0.225 0.000 1.048 377 K CA 1.598 57.759 56.287 -0.211 0.000 0.928 377 K CB -0.305 32.100 32.500 -0.158 0.000 0.713 377 K HN 0.288 nan 8.250 nan 0.000 0.442 378 L N 0.087 121.168 121.223 -0.236 0.000 2.093 378 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 378 L C 2.287 178.976 176.870 -0.301 0.000 1.085 378 L CA 0.868 55.558 54.840 -0.250 0.000 0.755 378 L CB -0.303 41.547 42.059 -0.348 0.000 0.904 378 L HN 0.170 nan 8.230 nan 0.000 0.435 379 L N -0.409 120.600 121.223 -0.358 0.000 2.109 379 L HA -0.177 4.161 4.340 -0.002 0.000 0.207 379 L C 2.656 179.363 176.870 -0.273 0.000 1.086 379 L CA 1.020 55.642 54.840 -0.364 0.000 0.760 379 L CB -0.388 41.406 42.059 -0.442 0.000 0.910 379 L HN 0.247 nan 8.230 nan 0.000 0.437 380 K N 0.225 120.465 120.400 -0.268 0.000 2.026 380 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 380 K C 1.511 177.951 176.600 -0.266 0.000 1.048 380 K CA 1.817 57.961 56.287 -0.239 0.000 0.929 380 K CB 0.100 32.464 32.500 -0.226 0.000 0.713 380 K HN 0.219 nan 8.250 nan 0.000 0.439 381 D N -0.798 119.387 120.400 -0.358 0.000 2.249 381 D HA -0.059 4.579 4.640 -0.002 0.000 0.205 381 D C 0.992 176.874 176.300 -0.696 0.000 0.962 381 D CA 1.026 54.692 54.000 -0.557 0.000 0.860 381 D CB 0.202 40.562 40.800 -0.733 0.000 0.955 381 D HN 0.374 nan 8.370 nan 0.000 0.505 382 H N -1.233 117.730 119.070 -0.179 0.000 2.916 382 H HA 0.581 5.136 4.556 -0.002 0.000 0.262 382 H C -0.090 175.160 175.328 -0.130 0.000 1.178 382 H CA -0.145 55.816 56.048 -0.145 0.000 1.090 382 H CB 0.960 30.589 29.762 -0.223 0.000 1.657 382 H HN -0.031 nan 8.280 nan 0.000 0.601 383 A N 0.655 123.424 122.820 -0.084 0.000 2.380 383 A HA 0.666 4.984 4.320 -0.002 0.000 0.315 383 A C -0.246 177.276 177.584 -0.102 0.000 1.101 383 A CA -0.521 51.469 52.037 -0.078 0.000 0.771 383 A CB 1.663 20.610 19.000 -0.088 0.000 1.287 383 A HN 0.095 nan 8.150 nan 0.000 0.436 384 S N -0.045 115.592 115.700 -0.106 0.000 2.537 384 S HA 0.629 5.098 4.470 -0.002 0.000 0.301 384 S C 0.208 174.705 174.600 -0.172 0.000 1.092 384 S CA -0.394 57.732 58.200 -0.123 0.000 1.048 384 S CB 1.599 64.739 63.200 -0.099 0.000 1.053 384 S HN 0.849 nan 8.310 nan 0.000 0.501 385 S N 2.379 117.976 115.700 -0.171 0.000 2.632 385 S HA 0.657 5.126 4.470 -0.002 0.000 0.271 385 S C -0.130 174.336 174.600 -0.223 0.000 1.260 385 S CA -0.715 57.354 58.200 -0.218 0.000 1.010 385 S CB 0.192 63.288 63.200 -0.174 0.000 0.965 385 S HN 0.668 nan 8.310 nan 0.000 0.534 392 W N 4.425 125.672 121.300 -0.088 0.000 2.388 392 W HA 0.504 5.162 4.660 -0.002 0.000 0.308 392 W C -2.702 173.750 176.519 -0.111 0.000 1.263 392 W CA -2.031 55.230 57.345 -0.139 0.000 1.286 392 W CB -0.076 29.300 29.460 -0.139 0.000 1.294 392 W HN 0.179 nan 8.180 nan 0.000 0.493 393 P HA 0.128 nan 4.420 nan 0.000 0.273 393 P C -0.646 176.700 177.300 0.077 0.000 1.250 393 P CA -0.303 62.861 63.100 0.107 0.000 0.793 393 P CB 0.815 32.621 31.700 0.176 0.000 1.011 394 V N 1.450 121.444 119.914 0.132 0.000 2.459 394 V HA 0.325 4.444 4.120 -0.002 0.000 0.295 394 V C -0.142 176.047 176.094 0.158 0.000 1.029 394 V CA -0.550 61.791 62.300 0.068 0.000 0.874 394 V CB 2.033 33.889 31.823 0.056 0.000 0.985 394 V HN 0.183 nan 8.190 nan 0.000 0.438 395 V N 3.680 123.643 119.914 0.083 0.000 2.495 395 V HA 0.856 4.974 4.120 -0.002 0.000 0.298 395 V C 0.445 176.621 176.094 0.138 0.000 1.031 395 V CA -0.319 62.060 62.300 0.132 0.000 0.871 395 V CB 1.817 33.689 31.823 0.083 0.000 0.988 395 V HN 0.965 nan 8.190 nan 0.000 0.432 396 G N 3.057 111.969 108.800 0.187 0.000 2.566 396 G HA2 0.651 4.610 3.960 -0.002 0.000 0.311 396 G HA3 0.651 4.610 3.960 -0.002 0.000 0.311 396 G C -1.425 173.501 174.900 0.043 0.000 1.322 396 G CA -0.361 44.827 45.100 0.146 0.000 0.969 396 G HN 0.477 nan 8.290 nan 0.000 0.490 397 Q N 1.334 121.009 119.800 -0.208 0.000 2.263 397 Q HA 0.604 4.943 4.340 -0.002 0.000 0.262 397 Q C -1.896 173.940 176.000 -0.273 0.000 0.984 397 Q CA -0.664 54.905 55.803 -0.390 0.000 0.813 397 Q CB 1.958 30.479 28.738 -0.361 0.000 1.299 397 Q HN 0.682 nan 8.270 nan 0.000 0.428 398 F N -0.014 119.856 119.950 -0.133 0.000 2.831 398 F HA 0.604 5.130 4.527 -0.002 0.000 0.318 398 F C 0.224 176.004 175.800 -0.033 0.000 1.174 398 F CA -0.395 57.567 58.000 -0.063 0.000 0.918 398 F CB 0.972 39.990 39.000 0.030 0.000 1.364 398 F HN 0.288 nan 8.300 nan 0.000 0.475 399 S N -1.253 114.568 115.700 0.203 0.000 2.733 399 S HA 0.446 4.915 4.470 -0.002 0.000 0.247 399 S C -0.169 174.585 174.600 0.257 0.000 1.043 399 S CA 0.263 58.531 58.200 0.114 0.000 1.066 399 S CB 0.164 63.288 63.200 -0.126 0.000 1.045 399 S HN 0.843 nan 8.310 nan 0.000 0.586 400 S N 0.582 116.425 115.700 0.239 0.000 2.549 400 S HA 0.759 5.227 4.470 -0.002 0.000 0.280 400 S C -1.570 172.990 174.600 -0.066 0.000 1.109 400 S CA -0.467 57.770 58.200 0.061 0.000 0.905 400 S CB 1.864 65.034 63.200 -0.049 0.000 1.081 400 S HN 0.313 nan 8.310 nan 0.000 0.477 401 V N 3.228 122.993 119.914 -0.247 0.000 2.482 401 V HA 0.662 4.781 4.120 -0.002 0.000 0.295 401 V C 0.965 176.907 176.094 -0.253 0.000 1.026 401 V CA -0.512 61.531 62.300 -0.428 0.000 0.856 401 V CB 1.112 32.370 31.823 -0.943 0.000 1.001 401 V HN 0.985 nan 8.190 nan 0.000 0.424 402 G N 1.899 110.553 108.800 -0.244 0.000 2.621 402 G HA2 0.373 4.331 3.960 -0.002 0.000 0.271 402 G HA3 0.373 4.331 3.960 -0.002 0.000 0.271 402 G C 0.108 174.921 174.900 -0.145 0.000 1.236 402 G CA -0.304 44.685 45.100 -0.185 0.000 0.958 402 G HN 0.730 nan 8.290 nan 0.000 0.512 403 S N -0.556 115.065 115.700 -0.132 0.000 2.405 403 S HA 0.178 4.647 4.470 -0.002 0.000 0.291 403 S C 1.268 175.791 174.600 -0.129 0.000 1.137 403 S CA -0.657 57.487 58.200 -0.092 0.000 1.061 403 S CB -0.247 62.900 63.200 -0.087 0.000 1.001 403 S HN 0.398 nan 8.310 nan 0.000 0.507 404 L N 4.773 125.969 121.223 -0.046 0.000 2.592 404 L HA 0.376 4.714 4.340 -0.002 0.000 0.227 404 L C 1.269 178.268 176.870 0.215 0.000 1.127 404 L CA 0.195 55.057 54.840 0.037 0.000 0.884 404 L CB -0.874 41.294 42.059 0.182 0.000 1.065 404 L HN 0.902 nan 8.230 nan 0.000 0.457 405 G N -0.800 108.119 108.800 0.199 0.000 2.497 405 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.686 405 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.686 405 G C 0.379 175.470 174.900 0.318 0.000 1.288 405 G CA -0.383 44.834 45.100 0.196 0.000 0.899 405 G HN -0.017 nan 8.290 nan 0.000 0.608 406 A N -0.269 122.650 122.820 0.165 0.000 2.070 406 A HA 0.411 4.729 4.320 -0.002 0.000 0.220 406 A C 1.105 178.698 177.584 0.015 0.000 1.159 406 A CA 2.710 54.839 52.037 0.153 0.000 0.656 406 A CB -0.558 18.471 19.000 0.048 0.000 0.800 406 A HN 2.042 nan 8.150 nan 0.000 0.453 407 D N -4.293 115.918 120.400 -0.315 0.000 2.615 407 D HA 0.280 4.919 4.640 -0.002 0.000 0.267 407 D C 0.458 175.968 176.300 -1.316 0.000 1.236 407 D CA -0.073 53.245 54.000 -1.138 0.000 0.839 407 D CB 0.114 40.543 40.800 -0.618 0.000 1.380 407 D HN 0.125 nan 8.370 nan 0.000 0.433 408 E N -0.134 119.041 120.200 -1.708 0.000 2.267 408 E HA -0.249 4.099 4.350 -0.002 0.000 0.197 408 E C 1.167 177.539 176.600 -0.381 0.000 0.998 408 E CA 1.585 57.379 56.400 -1.011 0.000 0.830 408 E CB -0.242 29.176 29.700 -0.471 0.000 0.751 408 E HN 0.379 nan 8.360 nan 0.000 0.491 409 S N -0.103 115.407 115.700 -0.317 0.000 2.562 409 S HA 0.086 4.555 4.470 -0.002 0.000 0.221 409 S C 1.657 176.209 174.600 -0.079 0.000 0.975 409 S CA -0.134 57.972 58.200 -0.156 0.000 0.918 409 S CB 0.202 63.324 63.200 -0.131 0.000 0.772 409 S HN 0.084 nan 8.310 nan 0.000 0.531 410 K N -0.581 119.783 120.400 -0.061 0.000 2.228 410 K HA 0.069 4.387 4.320 -0.002 0.000 0.202 410 K C 1.109 177.830 176.600 0.201 0.000 1.051 410 K CA 0.913 57.232 56.287 0.053 0.000 0.960 410 K CB -0.032 32.503 32.500 0.058 0.000 0.743 410 K HN 0.722 nan 8.250 nan 0.000 0.458 411 W N -1.280 120.007 121.300 -0.021 0.000 5.194 411 W HA 0.047 4.705 4.660 -0.003 0.000 0.160 411 W C 1.373 177.903 176.519 0.019 0.000 1.096 411 W CA -0.352 57.000 57.345 0.012 0.000 1.802 411 W CB -0.421 29.052 29.460 0.021 0.000 0.525 411 W HN -0.166 nan 8.180 nan 0.000 1.087 412 L N 1.526 122.863 121.223 0.189 0.000 1.970 412 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 412 L C 1.772 178.566 176.870 -0.126 0.000 1.071 412 L CA 2.876 57.729 54.840 0.023 0.000 0.751 412 L CB -1.027 41.184 42.059 0.252 0.000 0.889 412 L HN 0.265 nan 8.230 nan 0.000 0.432 413 C N -1.031 118.207 119.300 -0.104 0.000 2.673 413 C HA 0.144 4.603 4.460 -0.002 0.000 0.264 413 C C 2.584 177.487 174.990 -0.144 0.000 1.304 413 C CA 0.403 59.349 59.018 -0.119 0.000 1.727 413 C CB -1.174 26.521 27.740 -0.075 0.000 1.932 413 C HN 0.765 nan 8.230 nan 0.000 0.563 414 S N 2.465 118.072 115.700 -0.156 0.000 2.289 414 S HA -0.083 4.386 4.470 -0.002 0.000 0.193 414 S C 1.628 176.105 174.600 -0.205 0.000 1.002 414 S CA 0.903 59.021 58.200 -0.137 0.000 0.951 414 S CB -0.819 62.338 63.200 -0.072 0.000 0.920 414 S HN 0.759 nan 8.310 nan 0.000 0.502 415 E N 0.190 120.234 120.200 -0.261 0.000 2.170 415 E HA -0.017 4.331 4.350 -0.002 0.000 0.191 415 E C 1.907 178.121 176.600 -0.643 0.000 0.981 415 E CA 0.527 56.760 56.400 -0.278 0.000 0.830 415 E CB -0.432 29.262 29.700 -0.010 0.000 0.775 415 E HN 0.475 nan 8.360 nan 0.000 0.470 416 F N 2.255 121.517 119.950 -1.148 0.000 2.094 416 F HA 0.071 4.596 4.527 -0.003 0.000 0.291 416 F C 2.320 177.664 175.800 -0.761 0.000 1.109 416 F CA 1.494 58.699 58.000 -1.325 0.000 1.221 416 F CB -0.098 37.774 39.000 -1.881 0.000 1.014 416 F HN -0.181 nan 8.300 nan 0.000 0.473 417 K N 0.083 120.132 120.400 -0.585 0.000 2.152 417 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 417 K C 2.058 178.419 176.600 -0.398 0.000 1.048 417 K CA 1.469 57.480 56.287 -0.460 0.000 0.933 417 K CB -0.134 32.230 32.500 -0.225 0.000 0.721 417 K HN 0.176 nan 8.250 nan 0.000 0.447 418 E N 0.278 120.262 120.200 -0.360 0.000 2.110 418 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 418 E C 2.044 178.454 176.600 -0.316 0.000 0.988 418 E CA 1.071 57.305 56.400 -0.278 0.000 0.804 418 E CB -0.096 29.470 29.700 -0.224 0.000 0.745 418 E HN 0.222 nan 8.360 nan 0.000 0.458 419 S N 0.377 115.829 115.700 -0.413 0.000 2.368 419 S HA -0.047 4.422 4.470 -0.002 0.000 0.224 419 S C 1.942 176.305 174.600 -0.396 0.000 1.029 419 S CA 0.862 58.831 58.200 -0.385 0.000 0.988 419 S CB -0.068 62.952 63.200 -0.300 0.000 0.838 419 S HN 0.259 nan 8.310 nan 0.000 0.462 420 M N 1.046 120.349 119.600 -0.495 0.000 2.296 420 M HA -0.023 4.455 4.480 -0.002 0.000 0.265 420 M C 1.648 177.927 176.300 -0.035 0.000 1.064 420 M CA 1.052 56.173 55.300 -0.298 0.000 1.109 420 M CB -0.783 31.570 32.600 -0.412 0.000 1.396 420 M HN 0.348 nan 8.290 nan 0.000 0.430 421 L N -2.585 118.567 121.223 -0.119 0.000 2.592 421 L HA 0.277 4.616 4.340 -0.002 0.000 0.227 421 L C 0.661 177.492 176.870 -0.065 0.000 1.127 421 L CA 0.095 54.910 54.840 -0.042 0.000 0.884 421 L CB -1.370 40.651 42.059 -0.064 0.000 1.065 421 L HN -0.194 nan 8.230 nan 0.000 0.457 422 T N 2.751 117.229 114.554 -0.127 0.000 2.908 422 T HA 0.394 4.743 4.350 -0.002 0.000 0.301 422 T C -0.156 174.468 174.700 -0.126 0.000 1.019 422 T CA 0.708 62.715 62.100 -0.155 0.000 1.152 422 T CB 0.244 68.979 68.868 -0.222 0.000 0.966 422 T HN 0.189 nan 8.240 nan 0.000 0.540 423 L N 2.624 123.766 121.223 -0.136 0.000 2.505 423 L HA 0.574 4.913 4.340 -0.002 0.000 0.266 423 L C 0.723 177.502 176.870 -0.152 0.000 0.954 423 L CA -0.781 53.976 54.840 -0.139 0.000 0.852 423 L CB 1.771 43.741 42.059 -0.149 0.000 1.282 423 L HN 0.973 nan 8.230 nan 0.000 0.403 436 P HA 0.417 nan 4.420 nan 0.000 0.271 436 P C -0.961 176.432 177.300 0.154 0.000 1.216 436 P CA -0.243 62.921 63.100 0.106 0.000 0.771 436 P CB 0.717 32.499 31.700 0.136 0.000 0.864 437 L N 4.835 126.147 121.223 0.149 0.000 2.319 437 L HA 0.451 4.790 4.340 -0.002 0.000 0.281 437 L C -1.611 175.390 176.870 0.219 0.000 1.005 437 L CA -0.747 54.220 54.840 0.211 0.000 0.828 437 L CB 0.425 42.574 42.059 0.150 0.000 1.227 437 L HN 0.211 nan 8.230 nan 0.000 0.415 438 Y N 5.619 126.018 120.300 0.166 0.000 2.331 438 Y HA 0.595 5.144 4.550 -0.002 0.000 0.338 438 Y C -0.402 175.571 175.900 0.122 0.000 0.976 438 Y CA -0.570 57.545 58.100 0.025 0.000 1.137 438 Y CB 1.474 39.784 38.460 -0.250 0.000 1.172 438 Y HN 0.427 nan 8.280 nan 0.000 0.478 439 L N 5.421 126.897 121.223 0.420 0.000 2.313 439 L HA 0.571 4.910 4.340 -0.002 0.000 0.283 439 L C -0.621 176.302 176.870 0.087 0.000 1.013 439 L CA -0.627 54.425 54.840 0.353 0.000 0.816 439 L CB 1.581 43.972 42.059 0.554 0.000 1.236 439 L HN 0.546 nan 8.230 nan 0.000 0.419 440 I N 3.630 124.067 120.570 -0.221 0.000 2.362 440 I HA 0.360 4.528 4.170 -0.002 0.000 0.289 440 I C -1.211 174.514 176.117 -0.653 0.000 0.994 440 I CA -0.571 60.538 61.300 -0.318 0.000 1.158 440 I CB 1.372 39.177 38.000 -0.324 0.000 1.315 440 I HN 0.486 nan 8.210 nan 0.000 0.451 441 Y N 8.430 128.351 120.300 -0.632 0.000 2.399 441 Y HA 0.419 4.968 4.550 -0.002 0.000 0.327 441 Y C -2.753 173.073 175.900 -0.124 0.000 1.111 441 Y CA -2.150 55.559 58.100 -0.651 0.000 1.047 441 Y CB 2.293 40.099 38.460 -1.090 0.000 1.259 441 Y HN 0.359 nan 8.280 nan 0.000 0.434 442 P HA 0.031 nan 4.420 nan 0.000 0.262 442 P C -0.558 176.701 177.300 -0.069 0.000 1.182 442 P CA 0.464 63.349 63.100 -0.358 0.000 0.761 442 P CB 0.688 32.067 31.700 -0.536 0.000 0.795 443 S N 1.807 117.503 115.700 -0.007 0.000 2.634 443 S HA 0.113 4.582 4.470 -0.002 0.000 0.261 443 S C 1.372 175.974 174.600 0.004 0.000 1.271 443 S CA -0.580 57.559 58.200 -0.101 0.000 0.985 443 S CB 0.108 63.014 63.200 -0.491 0.000 0.968 443 S HN 0.165 nan 8.310 nan 0.000 0.568 444 V N 1.229 121.169 119.914 0.045 0.000 2.343 444 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 444 V C 2.804 178.890 176.094 -0.012 0.000 1.051 444 V CA 1.984 64.338 62.300 0.090 0.000 1.036 444 V CB -1.072 30.758 31.823 0.011 0.000 0.654 444 V HN 0.817 nan 8.190 nan 0.000 0.451 445 E N 0.494 120.658 120.200 -0.060 0.000 2.110 445 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 445 E C 2.044 178.573 176.600 -0.119 0.000 0.988 445 E CA 1.382 57.733 56.400 -0.082 0.000 0.804 445 E CB -0.533 29.120 29.700 -0.078 0.000 0.745 445 E HN 0.754 nan 8.360 nan 0.000 0.458 446 N N 0.036 118.665 118.700 -0.119 0.000 2.069 446 N HA -0.146 4.593 4.740 -0.002 0.000 0.191 446 N C 1.982 177.370 175.510 -0.203 0.000 1.031 446 N CA 1.414 54.393 53.050 -0.119 0.000 0.852 446 N CB -0.015 38.425 38.487 -0.078 0.000 1.018 446 N HN -0.056 nan 8.380 nan 0.000 0.423 447 V N 1.275 121.021 119.914 -0.280 0.000 2.307 447 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 447 V C 2.375 178.203 176.094 -0.444 0.000 1.045 447 V CA 1.468 63.493 62.300 -0.459 0.000 1.024 447 V CB -0.585 30.774 31.823 -0.773 0.000 0.651 447 V HN 0.295 nan 8.190 nan 0.000 0.449 448 R N 0.721 120.989 120.500 -0.388 0.000 2.103 448 R HA -0.197 4.142 4.340 -0.002 0.000 0.242 448 R C 1.937 177.968 176.300 -0.448 0.000 1.142 448 R CA 2.150 57.897 56.100 -0.588 0.000 0.960 448 R CB -0.380 29.701 30.300 -0.365 0.000 0.858 448 R HN 0.672 nan 8.270 nan 0.000 0.439 449 T N -1.441 112.939 114.554 -0.290 0.000 3.223 449 T HA 0.147 4.496 4.350 -0.002 0.000 0.259 449 T C 0.571 175.147 174.700 -0.207 0.000 1.015 449 T CA -0.059 61.904 62.100 -0.229 0.000 0.908 449 T CB 0.130 68.903 68.868 -0.158 0.000 1.054 449 T HN 0.259 nan 8.240 nan 0.000 0.567 450 S N 0.670 116.230 115.700 -0.234 0.000 2.641 450 S HA 0.410 4.879 4.470 -0.002 0.000 0.261 450 S C 1.352 175.853 174.600 -0.165 0.000 1.257 450 S CA -0.891 57.196 58.200 -0.189 0.000 0.983 450 S CB 0.372 63.438 63.200 -0.225 0.000 0.990 450 S HN 0.255 nan 8.310 nan 0.000 0.572 451 L N 0.361 121.514 121.223 -0.115 0.000 2.083 451 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 451 L C 2.698 179.597 176.870 0.048 0.000 1.083 451 L CA 1.620 56.423 54.840 -0.062 0.000 0.752 451 L CB -0.596 41.428 42.059 -0.057 0.000 0.899 451 L HN 0.773 nan 8.230 nan 0.000 0.433 452 E N -0.623 119.584 120.200 0.011 0.000 2.318 452 E HA 0.130 4.478 4.350 -0.002 0.000 0.193 452 E C 1.220 177.897 176.600 0.129 0.000 0.998 452 E CA 0.386 56.848 56.400 0.104 0.000 0.859 452 E CB 0.200 29.898 29.700 -0.004 0.000 0.812 452 E HN 0.471 nan 8.360 nan 0.000 0.492 453 G N 0.782 109.541 108.800 -0.067 0.000 2.553 453 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.242 453 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.242 453 G C 0.311 175.051 174.900 -0.266 0.000 1.277 453 G CA 0.156 45.142 45.100 -0.190 0.000 0.910 453 G HN 0.159 nan 8.290 nan 0.000 0.576 454 Y N 1.548 121.745 120.300 -0.172 0.000 2.193 454 Y HA -0.028 4.521 4.550 -0.002 0.000 0.285 454 Y C 0.763 176.267 175.900 -0.660 0.000 1.166 454 Y CA 2.387 60.225 58.100 -0.436 0.000 1.181 454 Y CB -1.622 36.817 38.460 -0.034 0.000 0.976 454 Y HN 0.337 nan 8.280 nan 0.000 0.520 455 P HA -0.126 nan 4.420 nan 0.000 0.225 455 P C 1.349 178.589 177.300 -0.099 0.000 1.148 455 P CA 1.732 64.880 63.100 0.081 0.000 0.779 455 P CB -0.147 31.696 31.700 0.240 0.000 0.780 456 A N 0.124 122.793 122.820 -0.252 0.000 2.024 456 A HA -0.129 4.189 4.320 -0.002 0.000 0.220 456 A C 2.393 179.725 177.584 -0.420 0.000 1.164 456 A CA 1.943 53.793 52.037 -0.312 0.000 0.643 456 A CB -1.825 16.940 19.000 -0.392 0.000 0.806 456 A HN 0.306 nan 8.150 nan 0.000 0.451 457 G N -0.778 107.584 108.800 -0.730 0.000 2.509 457 G HA2 0.093 4.052 3.960 -0.002 0.000 0.218 457 G HA3 0.093 4.052 3.960 -0.002 0.000 0.218 457 G C 1.311 176.367 174.900 0.259 0.000 1.124 457 G CA 0.979 45.636 45.100 -0.739 0.000 0.776 457 G HN 0.706 nan 8.290 nan 0.000 0.547 458 G N 0.077 109.056 108.800 0.298 0.000 2.559 458 G HA2 0.030 3.989 3.960 -0.002 0.000 0.216 458 G HA3 0.030 3.989 3.960 -0.002 0.000 0.216 458 G C 1.437 176.617 174.900 0.467 0.000 1.126 458 G CA 1.065 46.534 45.100 0.615 0.000 0.778 458 G HN 0.402 nan 8.290 nan 0.000 0.543 459 S N -0.510 115.322 115.700 0.221 0.000 2.629 459 S HA 0.352 4.820 4.470 -0.002 0.000 0.236 459 S C 0.257 174.928 174.600 0.117 0.000 1.010 459 S CA -0.354 57.939 58.200 0.155 0.000 0.981 459 S CB 0.373 63.617 63.200 0.073 0.000 0.919 459 S HN 0.180 nan 8.310 nan 0.000 0.514 460 L N 3.033 124.326 121.223 0.116 0.000 2.581 460 L HA 0.347 4.686 4.340 -0.002 0.000 0.241 460 L C -2.460 174.526 176.870 0.194 0.000 1.265 460 L CA -1.482 53.466 54.840 0.181 0.000 0.954 460 L CB 1.237 43.378 42.059 0.137 0.000 1.269 460 L HN -0.121 nan 8.230 nan 0.000 0.475 461 P HA -0.039 nan 4.420 nan 0.000 0.228 461 P C -0.515 176.369 177.300 -0.694 0.000 1.764 461 P CA -0.212 62.051 63.100 -1.396 0.000 0.929 461 P CB -0.260 30.551 31.700 -1.481 0.000 1.675 462 Y N 2.500 122.669 120.300 -0.218 0.000 2.436 462 Y HA 0.225 4.774 4.550 -0.003 0.000 0.336 462 Y C 0.663 176.633 175.900 0.116 0.000 1.049 462 Y CA -1.190 56.901 58.100 -0.015 0.000 1.294 462 Y CB 0.311 38.828 38.460 0.094 0.000 1.179 462 Y HN 0.057 nan 8.280 nan 0.000 0.520 463 S N 5.041 120.870 115.700 0.214 0.000 2.617 463 S HA 0.255 4.724 4.470 -0.002 0.000 0.283 463 S C 0.963 175.525 174.600 -0.064 0.000 1.189 463 S CA -0.835 57.495 58.200 0.217 0.000 1.036 463 S CB 1.370 64.755 63.200 0.309 0.000 1.014 463 S HN 0.690 nan 8.310 nan 0.000 0.522 464 I N 2.001 122.550 120.570 -0.035 0.000 2.361 464 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 464 I C 2.278 178.350 176.117 -0.075 0.000 1.133 464 I CA 1.685 62.921 61.300 -0.107 0.000 1.413 464 I CB -0.667 37.286 38.000 -0.077 0.000 1.073 464 I HN 0.826 nan 8.210 nan 0.000 0.424 465 Q N -0.447 119.345 119.800 -0.014 0.000 2.084 465 Q HA -0.163 4.175 4.340 -0.002 0.000 0.202 465 Q C 2.174 178.172 176.000 -0.003 0.000 0.978 465 Q CA 2.566 58.371 55.803 0.004 0.000 0.844 465 Q CB -0.619 28.144 28.738 0.042 0.000 0.898 465 Q HN 0.477 nan 8.270 nan 0.000 0.426 466 T N 0.190 114.747 114.554 0.006 0.000 2.732 466 T HA -0.039 4.309 4.350 -0.002 0.000 0.261 466 T C 1.896 176.588 174.700 -0.013 0.000 1.040 466 T CA 1.068 63.189 62.100 0.034 0.000 1.145 466 T CB -0.465 68.494 68.868 0.152 0.000 0.866 466 T HN 0.386 nan 8.240 nan 0.000 0.427 467 A N 2.336 125.041 122.820 -0.192 0.000 1.940 467 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 467 A C 2.184 179.713 177.584 -0.092 0.000 1.176 467 A CA 1.906 53.804 52.037 -0.231 0.000 0.631 467 A CB -0.626 18.034 19.000 -0.567 0.000 0.814 467 A HN 0.782 nan 8.150 nan 0.000 0.446 468 E N -0.039 120.113 120.200 -0.080 0.000 2.347 468 E HA -0.130 4.219 4.350 -0.002 0.000 0.196 468 E C 1.452 178.029 176.600 -0.038 0.000 1.008 468 E CA 1.046 57.417 56.400 -0.048 0.000 0.852 468 E CB -0.214 29.464 29.700 -0.035 0.000 0.783 468 E HN 0.610 nan 8.360 nan 0.000 0.505 469 K N 0.607 120.986 120.400 -0.036 0.000 2.365 469 K HA -0.046 4.273 4.320 -0.002 0.000 0.197 469 K C 1.033 177.638 176.600 0.009 0.000 1.042 469 K CA 0.851 57.138 56.287 0.000 0.000 0.987 469 K CB 0.181 32.689 32.500 0.014 0.000 0.779 469 K HN 0.331 nan 8.250 nan 0.000 0.484 470 Q N -1.025 118.688 119.800 -0.144 0.000 2.458 470 Q HA 0.212 4.551 4.340 -0.002 0.000 0.332 470 Q C -0.425 175.062 176.000 -0.855 0.000 0.825 470 Q CA -0.156 55.388 55.803 -0.432 0.000 1.076 470 Q CB -0.071 28.374 28.738 -0.488 0.000 1.394 470 Q HN -0.043 nan 8.270 nan 0.000 0.393 471 N N 1.127 119.542 118.700 -0.475 0.000 2.348 471 N HA -0.125 4.614 4.740 -0.002 0.000 0.185 471 N C 1.351 176.552 175.510 -0.514 0.000 1.019 471 N CA 2.219 54.950 53.050 -0.532 0.000 0.880 471 N CB 0.002 38.403 38.487 -0.144 0.000 0.965 471 N HN 0.712 nan 8.380 nan 0.000 0.437 472 W N -0.070 121.103 121.300 -0.211 0.000 2.350 472 W HA -0.117 4.543 4.660 -0.001 0.000 0.289 472 W C 1.383 177.851 176.519 -0.085 0.000 1.215 472 W CA 0.061 57.342 57.345 -0.107 0.000 1.236 472 W CB -1.116 28.326 29.460 -0.031 0.000 1.130 472 W HN 0.094 nan 8.180 nan 0.000 0.541 473 L N 1.887 122.440 121.223 -1.116 0.000 2.127 473 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 473 L C 2.475 179.085 176.870 -0.433 0.000 1.089 473 L CA 2.167 56.469 54.840 -0.897 0.000 0.757 473 L CB -1.174 40.103 42.059 -1.304 0.000 0.899 473 L HN 0.065 nan 8.230 nan 0.000 0.434 474 H N -2.106 116.636 119.070 -0.547 0.000 2.546 474 H HA 0.019 4.574 4.556 -0.002 0.000 0.277 474 H C 2.042 177.184 175.328 -0.309 0.000 1.004 474 H CA 0.521 56.170 56.048 -0.666 0.000 1.231 474 H CB 0.116 29.630 29.762 -0.413 0.000 1.382 474 H HN 0.338 nan 8.280 nan 0.000 0.580 475 S N 0.116 115.772 115.700 -0.073 0.000 2.474 475 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 475 S C 0.910 175.400 174.600 -0.183 0.000 0.997 475 S CA 0.789 58.912 58.200 -0.129 0.000 0.949 475 S CB -0.106 62.984 63.200 -0.183 0.000 0.766 475 S HN 0.486 nan 8.310 nan 0.000 0.517 476 Y N -0.108 120.237 120.300 0.076 0.000 2.466 476 Y HA 0.322 4.871 4.550 -0.003 0.000 0.272 476 Y C 0.447 176.568 175.900 0.368 0.000 1.169 476 Y CA -0.543 57.696 58.100 0.231 0.000 1.285 476 Y CB -0.149 38.505 38.460 0.322 0.000 1.078 476 Y HN 0.156 nan 8.280 nan 0.000 0.523 477 F N 0.376 120.269 119.950 -0.095 0.000 2.456 477 F HA 0.232 4.758 4.527 -0.002 0.000 0.358 477 F C 0.115 175.546 175.800 -0.615 0.000 1.095 477 F CA -0.504 57.280 58.000 -0.360 0.000 1.216 477 F CB 0.482 38.978 39.000 -0.839 0.000 1.125 477 F HN 0.049 nan 8.300 nan 0.000 0.549 478 H N 1.578 120.595 119.070 -0.088 0.000 2.622 478 H HA 0.316 4.871 4.556 -0.002 0.000 0.363 478 H C -0.687 174.781 175.328 0.234 0.000 1.151 478 H CA -1.118 54.996 56.048 0.110 0.000 1.184 478 H CB 1.342 31.187 29.762 0.139 0.000 1.643 478 H HN 0.420 nan 8.280 nan 0.000 0.531 479 K N 1.046 121.704 120.400 0.429 0.000 2.380 479 K HA -0.041 4.277 4.320 -0.002 0.000 0.267 479 K C -0.218 176.474 176.600 0.153 0.000 0.990 479 K CA -0.205 56.256 56.287 0.291 0.000 0.946 479 K CB 1.022 33.612 32.500 0.150 0.000 0.937 479 K HN 0.516 nan 8.250 nan 0.000 0.491 480 W N 2.480 123.727 121.300 -0.088 0.000 2.356 480 W HA 0.131 4.789 4.660 -0.002 0.000 0.311 480 W C -0.687 175.763 176.519 -0.115 0.000 1.328 480 W CA 0.175 57.422 57.345 -0.165 0.000 1.251 480 W CB 1.047 30.373 29.460 -0.223 0.000 1.280 480 W HN 0.415 nan 8.180 nan 0.000 0.524 481 S N 4.498 119.736 115.700 -0.769 0.000 2.614 481 S HA 0.673 5.142 4.470 -0.002 0.000 0.275 481 S C -0.664 173.448 174.600 -0.813 0.000 1.161 481 S CA -0.205 57.626 58.200 -0.615 0.000 0.969 481 S CB 1.264 64.284 63.200 -0.301 0.000 1.059 481 S HN 0.704 nan 8.310 nan 0.000 0.482 482 A N 4.075 126.493 122.820 -0.669 0.000 3.045 482 A HA 0.405 4.724 4.320 -0.002 0.000 0.244 482 A C 0.860 178.255 177.584 -0.314 0.000 0.917 482 A CA -0.323 51.397 52.037 -0.528 0.000 1.075 482 A CB 0.129 18.771 19.000 -0.596 0.000 1.202 482 A HN 0.710 nan 8.150 nan 0.000 0.486 483 E N -0.228 119.822 120.200 -0.251 0.000 2.110 483 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 483 E C 1.892 178.407 176.600 -0.141 0.000 0.988 483 E CA 1.727 58.015 56.400 -0.186 0.000 0.804 483 E CB -0.364 29.258 29.700 -0.129 0.000 0.745 483 E HN 0.603 nan 8.360 nan 0.000 0.458 484 T N 0.760 115.245 114.554 -0.114 0.000 2.778 484 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 484 T C 1.669 176.383 174.700 0.023 0.000 1.050 484 T CA 1.958 64.042 62.100 -0.027 0.000 1.137 484 T CB -0.049 68.803 68.868 -0.028 0.000 0.860 484 T HN 0.244 nan 8.240 nan 0.000 0.468 485 S N -1.210 114.419 115.700 -0.118 0.000 2.650 485 S HA 0.489 4.958 4.470 -0.002 0.000 0.240 485 S C 1.411 175.782 174.600 -0.381 0.000 1.007 485 S CA 0.435 58.544 58.200 -0.152 0.000 0.984 485 S CB 0.257 63.208 63.200 -0.414 0.000 0.910 485 S HN 0.908 nan 8.310 nan 0.000 0.509 486 G N 1.931 110.358 108.800 -0.622 0.000 2.198 486 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 486 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 486 G C 0.417 174.982 174.900 -0.559 0.000 1.025 486 G CA 0.310 44.734 45.100 -1.126 0.000 0.769 486 G HN 0.564 nan 8.290 nan 0.000 0.507 487 R N -0.352 119.963 120.500 -0.308 0.000 2.629 487 R HA 0.308 4.646 4.340 -0.002 0.000 0.386 487 R C 1.991 178.332 176.300 0.068 0.000 1.071 487 R CA 0.438 56.482 56.100 -0.092 0.000 1.104 487 R CB 0.254 30.554 30.300 0.000 0.000 1.370 487 R HN 0.245 nan 8.270 nan 0.000 0.574 488 S N 1.120 116.770 115.700 -0.084 0.000 2.419 488 S HA -0.071 4.397 4.470 -0.002 0.000 0.233 488 S C 1.225 175.893 174.600 0.114 0.000 1.016 488 S CA 1.045 59.215 58.200 -0.049 0.000 0.974 488 S CB -0.030 63.085 63.200 -0.142 0.000 0.786 488 S HN 0.394 nan 8.310 nan 0.000 0.492 489 N N 0.995 119.710 118.700 0.024 0.000 2.230 489 N HA 0.246 4.984 4.740 -0.002 0.000 0.202 489 N C -0.219 175.265 175.510 -0.043 0.000 1.119 489 N CA 0.086 53.122 53.050 -0.023 0.000 0.851 489 N CB 0.490 38.936 38.487 -0.070 0.000 0.990 489 N HN 0.249 nan 8.380 nan 0.000 0.497 490 A N 1.477 124.304 122.820 0.012 0.000 2.322 490 A HA 0.425 4.744 4.320 -0.002 0.000 0.327 490 A C 0.428 177.900 177.584 -0.186 0.000 1.394 490 A CA -0.517 51.479 52.037 -0.068 0.000 0.921 490 A CB 0.339 19.314 19.000 -0.041 0.000 1.153 490 A HN -0.032 nan 8.150 nan 0.000 0.523 491 M N 4.019 123.429 119.600 -0.316 0.000 2.249 491 M HA 0.185 4.664 4.480 -0.002 0.000 0.340 491 M C -2.188 173.699 176.300 -0.689 0.000 1.166 491 M CA -2.253 52.705 55.300 -0.570 0.000 1.115 491 M CB 0.027 32.344 32.600 -0.471 0.000 1.606 491 M HN 0.386 nan 8.290 nan 0.000 0.448 492 P HA 0.068 nan 4.420 nan 0.000 0.276 492 P C -0.140 176.881 177.300 -0.465 0.000 1.235 492 P CA 0.290 62.804 63.100 -0.975 0.000 0.772 492 P CB 0.640 31.414 31.700 -1.543 0.000 0.871 493 H N 3.037 121.894 119.070 -0.354 0.000 2.986 493 H HA 0.291 4.846 4.556 -0.002 0.000 0.267 493 H C 0.668 175.930 175.328 -0.110 0.000 1.072 493 H CA -0.499 55.427 56.048 -0.204 0.000 1.202 493 H CB 0.683 30.340 29.762 -0.176 0.000 1.535 493 H HN 0.351 nan 8.280 nan 0.000 0.522 494 I N 2.441 122.976 120.570 -0.058 0.000 2.892 494 I HA -0.042 4.127 4.170 -0.002 0.000 0.287 494 I C -0.692 175.436 176.117 0.019 0.000 1.205 494 I CA 0.313 61.644 61.300 0.051 0.000 1.409 494 I CB 0.347 38.455 38.000 0.180 0.000 1.367 494 I HN 0.060 nan 8.210 nan 0.000 0.597 495 K N 4.684 125.156 120.400 0.121 0.000 2.397 495 K HA 0.531 4.850 4.320 -0.002 0.000 0.253 495 K C -1.041 175.665 176.600 0.177 0.000 0.932 495 K CA -0.616 55.749 56.287 0.131 0.000 0.795 495 K CB 2.123 34.768 32.500 0.242 0.000 1.159 495 K HN 0.649 nan 8.250 nan 0.000 0.424 496 T N -1.043 113.487 114.554 -0.040 0.000 2.916 496 T HA 0.678 5.027 4.350 -0.002 0.000 0.305 496 T C -1.267 173.166 174.700 -0.446 0.000 1.119 496 T CA -0.843 61.202 62.100 -0.092 0.000 1.008 496 T CB 0.625 69.510 68.868 0.028 0.000 1.129 496 T HN 0.374 nan 8.240 nan 0.000 0.480 497 Y N 1.666 121.930 120.300 -0.059 0.000 2.492 497 Y HA 0.770 5.319 4.550 -0.002 0.000 0.346 497 Y C 0.089 175.839 175.900 -0.249 0.000 0.997 497 Y CA -1.164 56.958 58.100 0.037 0.000 1.025 497 Y CB 2.412 41.049 38.460 0.295 0.000 1.263 497 Y HN 1.091 nan 8.280 nan 0.000 0.454 498 M N 0.873 120.279 119.600 -0.323 0.000 2.949 498 M HA 0.737 5.216 4.480 -0.002 0.000 0.270 498 M C -1.851 173.917 176.300 -0.887 0.000 1.221 498 M CA -1.036 53.779 55.300 -0.809 0.000 0.818 498 M CB 2.670 35.047 32.600 -0.373 0.000 1.635 498 M HN 0.456 nan 8.290 nan 0.000 0.492 499 R N 1.180 121.088 120.500 -0.987 0.000 2.547 499 R HA 0.611 4.950 4.340 -0.002 0.000 0.280 499 R C -2.998 173.175 176.300 -0.212 0.000 1.630 499 R CA -1.258 54.479 56.100 -0.605 0.000 1.470 499 R CB 1.031 30.825 30.300 -0.843 0.000 1.178 499 R HN 0.396 nan 8.270 nan 0.000 0.591 500 P HA 0.200 nan 4.420 nan 0.000 0.279 500 P C -0.570 176.394 177.300 -0.561 0.000 1.252 500 P CA -0.449 62.481 63.100 -0.283 0.000 0.811 500 P CB 1.194 32.719 31.700 -0.291 0.000 1.035 501 S N 1.455 116.530 115.700 -1.042 0.000 2.596 501 S HA 0.159 4.628 4.470 -0.002 0.000 0.260 501 S C -1.676 172.188 174.600 -1.228 0.000 1.336 501 S CA -0.667 56.412 58.200 -1.869 0.000 0.993 501 S CB -0.822 61.409 63.200 -1.616 0.000 0.923 501 S HN 0.282 nan 8.310 nan 0.000 0.567 502 P HA -0.092 nan 4.420 nan 0.000 0.219 502 P C 0.615 177.586 177.300 -0.548 0.000 1.146 502 P CA 1.420 64.135 63.100 -0.643 0.000 0.808 502 P CB -0.169 31.309 31.700 -0.371 0.000 0.779 503 D N -2.231 117.898 120.400 -0.452 0.000 2.340 503 D HA -0.023 4.616 4.640 -0.002 0.000 0.217 503 D C 0.275 176.549 176.300 -0.043 0.000 1.081 503 D CA -0.629 53.268 54.000 -0.172 0.000 0.842 503 D CB -1.080 39.651 40.800 -0.116 0.000 0.934 503 D HN 0.120 nan 8.370 nan 0.000 0.511 504 F N 0.181 119.975 119.950 -0.261 0.000 3.006 504 F HA -0.301 4.224 4.527 -0.002 0.000 0.289 504 F C 1.660 177.349 175.800 -0.186 0.000 0.772 504 F CA 0.837 58.697 58.000 -0.233 0.000 1.162 504 F CB -2.421 36.456 39.000 -0.204 0.000 1.382 504 F HN 0.212 nan 8.300 nan 0.000 0.406 505 S N -1.033 114.611 115.700 -0.093 0.000 2.503 505 S HA 0.131 4.599 4.470 -0.002 0.000 0.217 505 S C 0.612 175.175 174.600 -0.061 0.000 0.999 505 S CA 0.493 58.657 58.200 -0.059 0.000 0.914 505 S CB 0.343 63.506 63.200 -0.062 0.000 0.782 505 S HN 0.583 nan 8.310 nan 0.000 0.520 506 K N 0.743 121.067 120.400 -0.127 0.000 2.469 506 K HA 0.742 5.061 4.320 -0.002 0.000 0.268 506 K C -1.154 175.411 176.600 -0.058 0.000 1.027 506 K CA -1.263 54.999 56.287 -0.042 0.000 0.893 506 K CB 1.484 33.990 32.500 0.010 0.000 1.460 506 K HN 0.298 nan 8.250 nan 0.000 0.449 507 I N -3.443 117.172 120.570 0.075 0.000 2.865 507 I HA 0.570 4.739 4.170 -0.002 0.000 0.302 507 I C 0.232 176.438 176.117 0.150 0.000 1.140 507 I CA -1.079 60.271 61.300 0.083 0.000 1.021 507 I CB 2.393 40.398 38.000 0.008 0.000 1.233 507 I HN 0.766 nan 8.210 nan 0.000 0.427 508 A N 4.198 127.096 122.820 0.129 0.000 2.072 508 A HA 0.299 4.617 4.320 -0.002 0.000 0.216 508 A C 0.250 177.909 177.584 0.125 0.000 1.156 508 A CA 0.673 52.741 52.037 0.051 0.000 0.701 508 A CB -0.017 18.972 19.000 -0.019 0.000 0.816 508 A HN 0.924 nan 8.150 nan 0.000 0.458 509 W N -4.642 116.695 121.300 0.062 0.000 3.079 509 W HA 0.555 5.214 4.660 -0.003 0.000 0.329 509 W C -2.408 174.212 176.519 0.167 0.000 1.181 509 W CA -1.615 55.806 57.345 0.127 0.000 1.160 509 W CB 0.016 29.519 29.460 0.073 0.000 1.423 509 W HN 0.007 nan 8.180 nan 0.000 0.566 510 F N 2.542 122.720 119.950 0.379 0.000 2.591 510 F HA 0.712 5.238 4.527 -0.002 0.000 0.309 510 F C -1.842 174.259 175.800 0.502 0.000 1.098 510 F CA -1.032 57.040 58.000 0.119 0.000 0.937 510 F CB 1.961 40.514 39.000 -0.745 0.000 1.250 510 F HN 0.329 nan 8.300 nan 0.000 0.447 511 L N 6.973 128.281 121.223 0.141 0.000 2.409 511 L HA 0.770 5.109 4.340 -0.002 0.000 0.272 511 L C -1.949 175.054 176.870 0.221 0.000 0.980 511 L CA -0.762 54.283 54.840 0.341 0.000 0.826 511 L CB 1.667 43.993 42.059 0.446 0.000 1.268 511 L HN 0.493 nan 8.230 nan 0.000 0.407 512 V N 5.235 125.425 119.914 0.460 0.000 2.459 512 V HA 0.874 4.993 4.120 -0.002 0.000 0.295 512 V C -0.462 175.863 176.094 0.384 0.000 1.029 512 V CA 0.449 63.039 62.300 0.483 0.000 0.874 512 V CB 1.745 34.004 31.823 0.726 0.000 0.985 512 V HN 1.046 nan 8.190 nan 0.000 0.438 513 T N 2.522 117.285 114.554 0.348 0.000 2.792 513 T HA 0.317 4.666 4.350 -0.002 0.000 0.303 513 T C 0.804 175.611 174.700 0.178 0.000 1.310 513 T CA 0.203 62.444 62.100 0.235 0.000 1.007 513 T CB 1.745 70.751 68.868 0.230 0.000 1.335 513 T HN 1.017 nan 8.240 nan 0.000 0.504 514 S N 0.895 116.636 115.700 0.068 0.000 2.527 514 S HA 0.361 4.830 4.470 -0.002 0.000 0.222 514 S C 1.033 175.722 174.600 0.147 0.000 0.985 514 S CA 0.258 58.479 58.200 0.035 0.000 0.921 514 S CB -0.291 62.844 63.200 -0.109 0.000 0.772 514 S HN 1.032 nan 8.310 nan 0.000 0.529 515 A N 2.708 125.551 122.820 0.038 0.000 2.444 515 A HA 0.413 4.732 4.320 -0.002 0.000 0.273 515 A C 0.448 178.130 177.584 0.163 0.000 1.136 515 A CA -0.605 51.353 52.037 -0.132 0.000 0.799 515 A CB -0.016 18.489 19.000 -0.826 0.000 1.081 515 A HN 0.434 nan 8.150 nan 0.000 0.509 516 N N 0.700 119.448 118.700 0.081 0.000 2.366 516 N HA 0.167 4.906 4.740 -0.002 0.000 0.277 516 N C -0.326 175.293 175.510 0.183 0.000 1.275 516 N CA -0.443 52.711 53.050 0.174 0.000 0.964 516 N CB 0.435 38.925 38.487 0.005 0.000 1.167 516 N HN 0.551 nan 8.380 nan 0.000 0.568 517 L N 1.232 122.379 121.223 -0.126 0.000 2.399 517 L HA 0.173 4.512 4.340 -0.002 0.000 0.257 517 L C -0.355 176.347 176.870 -0.281 0.000 1.236 517 L CA 0.175 54.817 54.840 -0.331 0.000 1.144 517 L CB -1.148 40.207 42.059 -1.173 0.000 1.379 517 L HN 0.511 nan 8.230 nan 0.000 0.414 518 S N 0.801 116.424 115.700 -0.128 0.000 2.564 518 S HA 0.468 4.937 4.470 -0.002 0.000 0.274 518 S C 0.593 174.969 174.600 -0.373 0.000 1.124 518 S CA -0.953 57.065 58.200 -0.302 0.000 0.869 518 S CB 1.571 64.632 63.200 -0.232 0.000 1.105 518 S HN 0.412 nan 8.310 nan 0.000 0.472 519 K N 0.980 120.965 120.400 -0.693 0.000 2.147 519 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 519 K C 2.275 178.759 176.600 -0.194 0.000 1.049 519 K CA 1.314 57.244 56.287 -0.595 0.000 0.936 519 K CB -0.519 31.549 32.500 -0.720 0.000 0.722 519 K HN 0.722 nan 8.250 nan 0.000 0.446 520 A N 1.567 124.270 122.820 -0.195 0.000 1.908 520 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 520 A C 2.344 179.864 177.584 -0.106 0.000 1.181 520 A CA 2.069 54.033 52.037 -0.122 0.000 0.627 520 A CB -0.609 18.321 19.000 -0.116 0.000 0.818 520 A HN 0.346 nan 8.150 nan 0.000 0.445 521 A N -2.489 120.248 122.820 -0.139 0.000 1.903 521 A HA 0.050 4.369 4.320 -0.002 0.000 0.213 521 A C 1.909 179.383 177.584 -0.184 0.000 1.185 521 A CA 1.006 52.907 52.037 -0.227 0.000 0.628 521 A CB -0.569 18.218 19.000 -0.354 0.000 0.830 521 A HN 0.718 nan 8.150 nan 0.000 0.446 522 W N -1.007 120.367 121.300 0.123 0.000 2.872 522 W HA 0.406 5.064 4.660 -0.002 0.000 0.266 522 W C 1.027 177.787 176.519 0.402 0.000 1.276 522 W CA 0.983 58.521 57.345 0.323 0.000 1.471 522 W CB 0.474 30.261 29.460 0.545 0.000 1.071 522 W HN 0.623 nan 8.180 nan 0.000 0.619 523 G N 0.700 109.803 108.800 0.505 0.000 2.697 523 G HA2 0.314 4.272 3.960 -0.002 0.000 0.686 523 G HA3 0.314 4.272 3.960 -0.002 0.000 0.686 523 G C -1.278 173.954 174.900 0.553 0.000 1.179 523 G CA -0.760 44.569 45.100 0.382 0.000 0.765 523 G HN 0.491 nan 8.290 nan 0.000 0.649 524 A N 1.614 124.626 122.820 0.321 0.000 2.414 524 A HA 0.865 5.184 4.320 -0.002 0.000 0.306 524 A C 0.016 177.737 177.584 0.228 0.000 1.054 524 A CA -0.679 51.583 52.037 0.374 0.000 0.724 524 A CB 1.383 20.446 19.000 0.104 0.000 1.267 524 A HN 1.382 nan 8.150 nan 0.000 0.418 525 L N 1.827 123.206 121.223 0.261 0.000 2.380 525 L HA 0.350 4.689 4.340 -0.002 0.000 0.273 525 L C 0.506 177.425 176.870 0.082 0.000 1.138 525 L CA 0.291 55.204 54.840 0.122 0.000 0.832 525 L CB 0.741 42.890 42.059 0.150 0.000 1.124 525 L HN 0.799 nan 8.230 nan 0.000 0.454 526 E N 2.215 122.434 120.200 0.031 0.000 2.393 526 E HA 0.315 4.664 4.350 -0.002 0.000 0.265 526 E C -0.891 175.713 176.600 0.007 0.000 0.941 526 E CA -1.080 55.329 56.400 0.016 0.000 0.801 526 E CB 1.721 31.418 29.700 -0.005 0.000 1.313 526 E HN 0.292 nan 8.360 nan 0.000 0.435 527 K N 1.833 122.234 120.400 0.002 0.000 4.040 527 K HA -0.274 4.045 4.320 -0.002 0.000 0.279 527 K C -0.445 176.160 176.600 0.008 0.000 0.890 527 K CA 0.603 56.891 56.287 0.000 0.000 0.782 527 K CB -1.235 31.260 32.500 -0.009 0.000 1.613 527 K HN 0.688 nan 8.250 nan 0.000 0.440 528 N N -0.597 118.112 118.700 0.015 0.000 2.693 528 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 528 N C 0.555 176.083 175.510 0.029 0.000 1.119 528 N CA 2.146 55.208 53.050 0.021 0.000 0.717 528 N CB -0.900 37.596 38.487 0.014 0.000 1.071 528 N HN 0.974 nan 8.380 nan 0.000 0.555 529 G N -2.495 106.325 108.800 0.033 0.000 2.147 529 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.244 529 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.244 529 G C 0.693 175.609 174.900 0.026 0.000 1.005 529 G CA 1.204 46.331 45.100 0.045 0.000 0.713 529 G HN 1.046 nan 8.290 nan 0.000 0.515 530 T N -3.501 111.058 114.554 0.007 0.000 3.069 530 T HA 0.493 4.842 4.350 -0.002 0.000 0.252 530 T C 0.596 175.281 174.700 -0.025 0.000 1.053 530 T CA 0.876 62.976 62.100 -0.000 0.000 0.964 530 T CB 0.765 69.636 68.868 0.005 0.000 1.005 530 T HN 0.535 nan 8.240 nan 0.000 0.532 531 Q N 0.662 120.439 119.800 -0.039 0.000 2.304 531 Q HA 0.610 4.949 4.340 -0.002 0.000 0.270 531 Q C -2.080 173.878 176.000 -0.070 0.000 1.035 531 Q CA -1.023 54.752 55.803 -0.048 0.000 0.781 531 Q CB 1.967 30.681 28.738 -0.039 0.000 1.261 531 Q HN 0.291 nan 8.270 nan 0.000 0.444 532 L N 4.455 125.636 121.223 -0.069 0.000 2.265 532 L HA 0.467 4.806 4.340 -0.002 0.000 0.289 532 L C -1.118 175.798 176.870 0.075 0.000 1.033 532 L CA -0.063 54.743 54.840 -0.057 0.000 0.814 532 L CB 1.349 43.292 42.059 -0.193 0.000 1.203 532 L HN 0.697 nan 8.230 nan 0.000 0.423 533 M N 6.850 126.480 119.600 0.049 0.000 2.129 533 M HA 0.439 4.917 4.480 -0.002 0.000 0.348 533 M C -1.301 175.040 176.300 0.068 0.000 1.116 533 M CA -0.260 55.056 55.300 0.027 0.000 1.022 533 M CB 0.744 33.333 32.600 -0.019 0.000 1.599 533 M HN 0.533 nan 8.290 nan 0.000 0.449 534 I N 5.131 125.752 120.570 0.084 0.000 2.433 534 I HA 0.353 4.522 4.170 -0.002 0.000 0.292 534 I C 0.999 177.091 176.117 -0.042 0.000 1.001 534 I CA -0.502 60.828 61.300 0.051 0.000 1.119 534 I CB 2.020 40.075 38.000 0.093 0.000 1.289 534 I HN 0.700 nan 8.210 nan 0.000 0.438 535 R N 2.090 122.552 120.500 -0.063 0.000 2.173 535 R HA 0.192 4.530 4.340 -0.002 0.000 0.208 535 R C 0.131 176.360 176.300 -0.119 0.000 1.035 535 R CA 0.454 56.510 56.100 -0.074 0.000 1.004 535 R CB 0.280 30.561 30.300 -0.033 0.000 0.917 535 R HN 0.556 nan 8.270 nan 0.000 0.462 536 S N -0.863 114.745 115.700 -0.154 0.000 2.671 536 S HA 0.434 4.902 4.470 -0.002 0.000 0.299 536 S C -1.252 173.207 174.600 -0.236 0.000 1.116 536 S CA -0.725 57.391 58.200 -0.140 0.000 0.912 536 S CB 1.195 64.339 63.200 -0.093 0.000 1.130 536 S HN 0.015 nan 8.310 nan 0.000 0.501 537 Y N 1.498 121.750 120.300 -0.080 0.000 2.327 537 Y HA 0.506 5.055 4.550 -0.002 0.000 0.336 537 Y C 0.835 176.699 175.900 -0.061 0.000 1.035 537 Y CA -0.198 57.860 58.100 -0.070 0.000 1.165 537 Y CB 0.724 39.143 38.460 -0.068 0.000 1.181 537 Y HN 0.434 nan 8.280 nan 0.000 0.494 538 E N 2.771 123.023 120.200 0.087 0.000 2.408 538 E HA 0.608 4.957 4.350 -0.002 0.000 0.275 538 E C -1.792 174.759 176.600 -0.081 0.000 0.935 538 E CA -1.033 55.353 56.400 -0.024 0.000 0.775 538 E CB 3.274 32.880 29.700 -0.157 0.000 1.277 538 E HN 0.426 nan 8.360 nan 0.000 0.455 539 L N 0.180 121.320 121.223 -0.137 0.000 2.526 539 L HA 0.718 5.057 4.340 -0.002 0.000 0.263 539 L C -0.698 176.114 176.870 -0.096 0.000 0.943 539 L CA -0.043 54.670 54.840 -0.211 0.000 0.859 539 L CB 2.091 43.928 42.059 -0.371 0.000 1.313 539 L HN 0.656 nan 8.230 nan 0.000 0.406 540 G N 2.085 110.846 108.800 -0.066 0.000 2.708 540 G HA2 0.691 4.650 3.960 -0.002 0.000 0.289 540 G HA3 0.691 4.650 3.960 -0.002 0.000 0.289 540 G C -1.705 173.185 174.900 -0.016 0.000 1.416 540 G CA -0.177 44.941 45.100 0.030 0.000 0.829 540 G HN 0.959 nan 8.290 nan 0.000 0.480 541 V N -1.692 118.208 119.914 -0.023 0.000 2.588 541 V HA 0.809 4.928 4.120 -0.002 0.000 0.304 541 V C -0.813 175.139 176.094 -0.236 0.000 1.042 541 V CA -1.129 61.022 62.300 -0.250 0.000 0.877 541 V CB 1.345 32.768 31.823 -0.666 0.000 0.996 541 V HN 0.774 nan 8.190 nan 0.000 0.425 542 L N 5.165 126.274 121.223 -0.190 0.000 2.282 542 L HA 0.708 5.046 4.340 -0.002 0.000 0.288 542 L C -0.915 175.925 176.870 -0.051 0.000 1.033 542 L CA -0.135 54.693 54.840 -0.021 0.000 0.807 542 L CB 0.958 43.030 42.059 0.022 0.000 1.209 542 L HN 0.625 nan 8.230 nan 0.000 0.423 543 F N 6.235 126.397 119.950 0.352 0.000 2.371 543 F HA 0.467 4.993 4.527 -0.002 0.000 0.363 543 F C -0.194 175.958 175.800 0.588 0.000 1.122 543 F CA -0.393 57.891 58.000 0.474 0.000 1.129 543 F CB 0.673 39.934 39.000 0.435 0.000 1.173 543 F HN 0.210 nan 8.300 nan 0.000 0.489 544 L N 5.943 127.558 121.223 0.654 0.000 2.322 544 L HA 0.364 4.703 4.340 -0.002 0.000 0.281 544 L C -1.637 175.437 176.870 0.341 0.000 1.014 544 L CA -1.921 53.165 54.840 0.411 0.000 0.815 544 L CB 2.113 44.330 42.059 0.263 0.000 1.247 544 L HN 0.294 nan 8.230 nan 0.000 0.421 545 P HA -0.229 nan 4.420 nan 0.000 0.216 545 P C 1.626 178.956 177.300 0.050 0.000 1.154 545 P CA 1.566 64.468 63.100 -0.330 0.000 0.865 545 P CB 0.201 31.566 31.700 -0.559 0.000 0.789 546 S N -0.460 115.281 115.700 0.069 0.000 2.402 546 S HA -0.193 4.276 4.470 -0.002 0.000 0.233 546 S C 2.045 176.738 174.600 0.155 0.000 1.030 546 S CA 1.328 59.594 58.200 0.109 0.000 1.003 546 S CB -1.485 61.789 63.200 0.123 0.000 0.813 546 S HN 0.166 nan 8.310 nan 0.000 0.477 547 A N 1.121 124.073 122.820 0.220 0.000 2.121 547 A HA 0.334 4.653 4.320 -0.002 0.000 0.218 547 A C 1.974 179.657 177.584 0.165 0.000 1.154 547 A CA 0.839 52.986 52.037 0.183 0.000 0.679 547 A CB -0.499 18.620 19.000 0.198 0.000 0.795 547 A HN 0.603 nan 8.150 nan 0.000 0.458 548 L N -1.906 119.447 121.223 0.217 0.000 2.693 548 L HA 0.319 4.658 4.340 -0.002 0.000 0.235 548 L C 1.382 178.332 176.870 0.133 0.000 1.127 548 L CA 0.405 55.353 54.840 0.180 0.000 0.914 548 L CB 0.078 42.294 42.059 0.261 0.000 1.193 548 L HN 0.474 nan 8.230 nan 0.000 0.502 549 G N 0.950 109.819 108.800 0.115 0.000 2.136 549 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.242 549 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.242 549 G C -0.021 174.925 174.900 0.076 0.000 0.989 549 G CA 0.053 45.201 45.100 0.081 0.000 0.682 549 G HN 0.224 nan 8.290 nan 0.000 0.522 550 L N -0.815 120.458 121.223 0.085 0.000 2.335 550 L HA 0.634 4.973 4.340 -0.002 0.000 0.268 550 L C 0.766 177.632 176.870 -0.008 0.000 1.016 550 L CA -1.101 53.773 54.840 0.056 0.000 0.805 550 L CB 0.929 43.051 42.059 0.106 0.000 1.311 550 L HN -0.093 nan 8.230 nan 0.000 0.456 551 D N -0.967 119.420 120.400 -0.022 0.000 2.380 551 D HA 0.078 4.717 4.640 -0.002 0.000 0.212 551 D C 0.227 176.467 176.300 -0.100 0.000 1.021 551 D CA 0.618 54.588 54.000 -0.049 0.000 0.884 551 D CB 0.737 41.528 40.800 -0.015 0.000 1.001 551 D HN 0.514 nan 8.370 nan 0.000 0.506 552 S N -1.011 114.622 115.700 -0.111 0.000 2.611 552 S HA 0.574 5.043 4.470 -0.002 0.000 0.268 552 S C -1.240 173.292 174.600 -0.113 0.000 1.156 552 S CA -1.005 57.116 58.200 -0.132 0.000 0.817 552 S CB 0.980 64.230 63.200 0.083 0.000 1.122 552 S HN -0.048 nan 8.310 nan 0.000 0.466 553 F N 1.216 121.253 119.950 0.145 0.000 2.450 553 F HA 0.572 5.098 4.527 -0.002 0.000 0.332 553 F C 0.626 176.477 175.800 0.085 0.000 1.093 553 F CA -0.978 57.107 58.000 0.141 0.000 1.003 553 F CB 1.689 40.759 39.000 0.117 0.000 1.151 553 F HN 0.609 nan 8.300 nan 0.000 0.474 554 K N 1.953 122.525 120.400 0.287 0.000 2.218 554 K HA 0.402 4.720 4.320 -0.002 0.000 0.276 554 K C -0.894 175.773 176.600 0.110 0.000 1.022 554 K CA -0.443 55.932 56.287 0.146 0.000 0.946 554 K CB 1.088 33.651 32.500 0.106 0.000 1.000 554 K HN 0.461 nan 8.250 nan 0.000 0.468 555 V N 4.927 124.870 119.914 0.049 0.000 2.488 555 V HA 0.056 4.175 4.120 -0.002 0.000 0.277 555 V C 0.453 176.534 176.094 -0.022 0.000 1.046 555 V CA -0.302 62.004 62.300 0.009 0.000 0.986 555 V CB 1.024 32.844 31.823 -0.006 0.000 0.989 555 V HN 0.722 nan 8.190 nan 0.000 0.475 556 K N 4.096 124.455 120.400 -0.068 0.000 2.336 556 K HA 0.184 4.503 4.320 -0.002 0.000 0.290 556 K C 1.351 177.914 176.600 -0.063 0.000 1.067 556 K CA 0.471 56.704 56.287 -0.090 0.000 0.962 556 K CB 0.862 33.252 32.500 -0.184 0.000 1.008 556 K HN 0.891 nan 8.250 nan 0.000 0.467 557 Q N 2.749 122.525 119.800 -0.041 0.000 2.226 557 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 557 Q C 0.927 176.917 176.000 -0.016 0.000 0.975 557 Q CA 2.190 57.975 55.803 -0.030 0.000 0.866 557 Q CB -0.539 28.185 28.738 -0.024 0.000 0.915 557 Q HN 0.664 nan 8.270 nan 0.000 0.440 558 K N -0.150 120.243 120.400 -0.011 0.000 2.535 558 K HA 0.631 4.950 4.320 -0.002 0.000 0.253 558 K C -0.608 176.017 176.600 0.042 0.000 0.953 558 K CA -0.781 55.522 56.287 0.028 0.000 0.863 558 K CB 0.398 32.912 32.500 0.024 0.000 1.111 558 K HN 0.447 nan 8.250 nan 0.000 0.431 569 T N 0.917 115.618 114.554 0.244 0.000 2.772 569 T HA 0.555 4.904 4.350 -0.002 0.000 0.288 569 T C -1.065 173.619 174.700 -0.027 0.000 0.994 569 T CA -0.118 62.053 62.100 0.119 0.000 0.951 569 T CB 0.542 69.424 68.868 0.024 0.000 0.933 569 T HN 0.284 nan 8.240 nan 0.000 0.447 570 F N 7.023 126.750 119.950 -0.371 0.000 2.420 570 F HA 0.395 4.921 4.527 -0.002 0.000 0.352 570 F C -1.851 173.564 175.800 -0.643 0.000 1.108 570 F CA -2.409 55.045 58.000 -0.909 0.000 1.162 570 F CB 1.288 39.615 39.000 -1.122 0.000 1.118 570 F HN 0.281 nan 8.300 nan 0.000 0.510 571 P HA 0.040 nan 4.420 nan 0.000 0.252 571 P C -0.650 176.500 177.300 -0.251 0.000 1.727 571 P CA 0.112 62.810 63.100 -0.670 0.000 1.134 571 P CB 0.323 31.430 31.700 -0.988 0.000 1.876 572 V N 6.937 126.790 119.914 -0.102 0.000 2.485 572 V HA 0.026 4.145 4.120 -0.002 0.000 0.287 572 V C -0.665 175.428 176.094 -0.002 0.000 1.022 572 V CA -0.668 61.559 62.300 -0.120 0.000 1.067 572 V CB 0.618 32.326 31.823 -0.191 0.000 0.967 572 V HN 0.401 nan 8.190 nan 0.000 0.479 573 P HA 0.036 nan 4.420 nan 0.000 0.236 573 P C -0.317 176.880 177.300 -0.171 0.000 1.177 573 P CA 0.729 63.757 63.100 -0.119 0.000 0.773 573 P CB 0.115 31.838 31.700 0.038 0.000 0.878 574 Y N -2.223 118.004 120.300 -0.121 0.000 2.630 574 Y HA 0.681 5.230 4.550 -0.002 0.000 0.337 574 Y C -0.097 175.641 175.900 -0.270 0.000 1.051 574 Y CA -1.930 55.941 58.100 -0.382 0.000 1.121 574 Y CB -0.057 38.022 38.460 -0.636 0.000 1.299 574 Y HN -0.376 nan 8.280 nan 0.000 0.498 575 D N 1.323 121.642 120.400 -0.135 0.000 2.341 575 D HA 0.444 5.083 4.640 -0.002 0.000 0.245 575 D C -0.673 175.542 176.300 -0.141 0.000 1.106 575 D CA 0.159 54.069 54.000 -0.151 0.000 0.905 575 D CB 1.401 42.089 40.800 -0.186 0.000 1.202 575 D HN 0.517 nan 8.370 nan 0.000 0.426 576 L N 2.036 123.141 121.223 -0.197 0.000 2.370 576 L HA 0.437 4.775 4.340 -0.002 0.000 0.266 576 L C -2.050 174.598 176.870 -0.371 0.000 1.002 576 L CA -1.742 52.885 54.840 -0.356 0.000 0.818 576 L CB 1.890 43.773 42.059 -0.293 0.000 1.325 576 L HN 0.226 nan 8.230 nan 0.000 0.418 577 P HA 0.343 nan 4.420 nan 0.000 0.274 577 P C -2.724 174.230 177.300 -0.576 0.000 1.246 577 P CA -1.416 61.025 63.100 -1.098 0.000 0.795 577 P CB -0.294 30.750 31.700 -1.092 0.000 1.006 578 P HA 0.178 nan 4.420 nan 0.000 0.271 578 P C -0.320 177.019 177.300 0.066 0.000 1.218 578 P CA 0.071 63.049 63.100 -0.203 0.000 0.780 578 P CB 0.456 32.011 31.700 -0.241 0.000 0.901 579 E N 2.114 122.399 120.200 0.143 0.000 2.174 579 E HA 0.243 4.592 4.350 -0.002 0.000 0.282 579 E C -0.622 176.149 176.600 0.284 0.000 0.992 579 E CA -0.936 55.579 56.400 0.191 0.000 0.803 579 E CB 0.542 30.288 29.700 0.076 0.000 1.090 579 E HN 0.236 nan 8.360 nan 0.000 0.396 580 L N 5.137 126.484 121.223 0.207 0.000 2.485 580 L HA 0.014 4.353 4.340 -0.002 0.000 0.275 580 L C -0.598 176.352 176.870 0.132 0.000 1.207 580 L CA 0.224 55.033 54.840 -0.053 0.000 0.855 580 L CB 0.056 42.080 42.059 -0.058 0.000 1.114 580 L HN 0.508 nan 8.230 nan 0.000 0.485 581 Y N 3.076 123.335 120.300 -0.067 0.000 2.811 581 Y HA 0.186 4.735 4.550 -0.002 0.000 0.334 581 Y C 1.136 177.041 175.900 0.008 0.000 1.247 581 Y CA 0.186 58.296 58.100 0.017 0.000 1.526 581 Y CB -0.200 38.298 38.460 0.064 0.000 1.284 581 Y HN 0.726 nan 8.280 nan 0.000 0.586 582 G N 1.297 110.171 108.800 0.123 0.000 2.634 582 G HA2 0.247 4.206 3.960 -0.002 0.000 0.255 582 G HA3 0.247 4.206 3.960 -0.002 0.000 0.255 582 G C 0.873 175.819 174.900 0.077 0.000 1.205 582 G CA -0.006 45.136 45.100 0.070 0.000 0.884 582 G HN 0.734 nan 8.290 nan 0.000 0.549 583 S N -0.562 115.172 115.700 0.057 0.000 2.419 583 S HA -0.159 4.309 4.470 -0.002 0.000 0.233 583 S C 1.772 176.403 174.600 0.053 0.000 1.016 583 S CA 1.605 59.840 58.200 0.057 0.000 0.974 583 S CB -0.184 63.041 63.200 0.041 0.000 0.786 583 S HN 0.780 nan 8.310 nan 0.000 0.492 584 K N 0.584 121.005 120.400 0.035 0.000 2.404 584 K HA 0.192 4.511 4.320 -0.002 0.000 0.194 584 K C -0.553 176.053 176.600 0.011 0.000 1.023 584 K CA -0.124 56.180 56.287 0.028 0.000 1.094 584 K CB -0.025 32.488 32.500 0.022 0.000 0.841 584 K HN 0.182 nan 8.250 nan 0.000 0.523 585 D N 2.362 122.754 120.400 -0.015 0.000 2.341 585 D HA 0.172 4.811 4.640 -0.002 0.000 0.245 585 D C -0.307 175.960 176.300 -0.055 0.000 1.106 585 D CA 0.088 54.011 54.000 -0.129 0.000 0.905 585 D CB 1.130 41.714 40.800 -0.359 0.000 1.202 585 D HN 0.155 nan 8.370 nan 0.000 0.426 586 R N 1.318 121.768 120.500 -0.083 0.000 2.795 586 R HA 0.450 4.789 4.340 -0.002 0.000 0.275 586 R C -2.502 173.888 176.300 0.150 0.000 0.981 586 R CA -1.770 54.376 56.100 0.076 0.000 0.917 586 R CB 1.837 32.194 30.300 0.095 0.000 1.202 586 R HN 0.211 nan 8.270 nan 0.000 0.469 587 P HA -0.102 nan 4.420 nan 0.000 0.271 587 P C -0.577 177.030 177.300 0.512 0.000 1.218 587 P CA -0.224 63.276 63.100 0.666 0.000 0.780 587 P CB 0.610 32.646 31.700 0.560 0.000 0.901 588 W N 5.389 126.967 121.300 0.463 0.000 2.322 588 W HA 0.211 4.870 4.660 -0.002 0.000 0.328 588 W C -1.453 175.358 176.519 0.487 0.000 1.395 588 W CA 0.159 57.680 57.345 0.293 0.000 1.267 588 W CB 0.047 29.546 29.460 0.065 0.000 1.259 588 W HN 0.257 nan 8.180 nan 0.000 0.560 589 I N 9.546 129.814 120.570 -0.503 0.000 2.418 589 I HA 0.069 4.237 4.170 -0.002 0.000 0.287 589 I C 0.693 176.539 176.117 -0.451 0.000 1.008 589 I CA -0.785 60.339 61.300 -0.294 0.000 1.104 589 I CB 1.296 39.196 38.000 -0.166 0.000 1.264 589 I HN 0.610 nan 8.210 nan 0.000 0.438 590 W N 6.737 127.891 121.300 -0.243 0.000 2.905 590 W HA 0.038 4.696 4.660 -0.002 0.000 0.251 590 W C 0.636 177.358 176.519 0.338 0.000 1.305 590 W CA 0.446 57.880 57.345 0.148 0.000 1.465 590 W CB -0.976 28.849 29.460 0.609 0.000 1.122 590 W HN 0.595 nan 8.180 nan 0.000 0.659 591 N N 1.862 120.681 118.700 0.197 0.000 2.328 591 N HA 0.137 4.876 4.740 -0.002 0.000 0.247 591 N C -0.111 175.347 175.510 -0.088 0.000 1.165 591 N CA -0.198 52.809 53.050 -0.071 0.000 0.873 591 N CB -0.902 37.490 38.487 -0.158 0.000 1.125 591 N HN 0.429 nan 8.380 nan 0.000 0.513 592 I N -3.658 116.839 120.570 -0.121 0.000 2.846 592 I HA 0.733 4.901 4.170 -0.002 0.000 0.307 592 I C -2.806 173.066 176.117 -0.409 0.000 1.053 592 I CA -2.679 58.455 61.300 -0.277 0.000 1.050 592 I CB 2.514 40.316 38.000 -0.331 0.000 1.239 592 I HN -0.293 nan 8.210 nan 0.000 0.439 593 P HA 0.238 nan 4.420 nan 0.000 0.278 593 P C -1.764 175.167 177.300 -0.616 0.000 1.238 593 P CA 0.070 62.962 63.100 -0.346 0.000 0.794 593 P CB 0.324 31.897 31.700 -0.212 0.000 0.955 594 Y N 0.829 121.118 120.300 -0.018 0.000 2.376 594 Y HA 0.311 4.859 4.550 -0.002 0.000 0.326 594 Y C 0.982 176.863 175.900 -0.031 0.000 0.970 594 Y CA -0.610 57.446 58.100 -0.074 0.000 1.248 594 Y CB 1.586 39.902 38.460 -0.240 0.000 1.117 594 Y HN 0.142 nan 8.280 nan 0.000 0.476 595 V N -2.058 117.931 119.914 0.125 0.000 3.337 595 V HA 0.370 4.488 4.120 -0.002 0.000 0.307 595 V C 1.086 177.256 176.094 0.127 0.000 1.505 595 V CA 0.492 62.861 62.300 0.115 0.000 1.072 595 V CB 0.006 31.857 31.823 0.047 0.000 0.929 595 V HN 0.508 nan 8.190 nan 0.000 0.455 596 K N 0.922 121.413 120.400 0.152 0.000 2.284 596 K HA 0.799 5.117 4.320 -0.002 0.000 0.198 596 K C 0.962 177.647 176.600 0.142 0.000 1.048 596 K CA 1.013 57.376 56.287 0.126 0.000 0.987 596 K CB 0.187 32.753 32.500 0.110 0.000 0.800 596 K HN 1.278 nan 8.250 nan 0.000 0.486 597 A N 1.537 124.479 122.820 0.203 0.000 2.393 597 A HA 0.683 5.002 4.320 -0.002 0.000 0.306 597 A C -3.077 174.660 177.584 0.256 0.000 1.050 597 A CA -1.806 50.340 52.037 0.182 0.000 0.724 597 A CB 1.696 20.783 19.000 0.145 0.000 1.248 597 A HN 0.118 nan 8.150 nan 0.000 0.424 598 P HA 0.317 nan 4.420 nan 0.000 0.276 598 P C -0.996 176.319 177.300 0.025 0.000 1.252 598 P CA 0.002 63.210 63.100 0.181 0.000 0.802 598 P CB 0.908 32.674 31.700 0.110 0.000 1.035 599 D N -0.750 119.601 120.400 -0.081 0.000 2.539 599 D HA 0.092 4.731 4.640 -0.002 0.000 0.280 599 D C 1.078 177.242 176.300 -0.227 0.000 1.208 599 D CA -0.333 53.439 54.000 -0.381 0.000 1.088 599 D CB -1.110 39.257 40.800 -0.722 0.000 1.149 599 D HN 0.181 nan 8.370 nan 0.000 0.596 600 T N -1.021 113.343 114.554 -0.316 0.000 2.760 600 T HA -0.176 4.172 4.350 -0.002 0.000 0.269 600 T C 0.905 175.348 174.700 -0.429 0.000 1.047 600 T CA 1.377 63.244 62.100 -0.388 0.000 1.139 600 T CB -0.391 68.156 68.868 -0.534 0.000 0.855 600 T HN 0.404 nan 8.240 nan 0.000 0.471 601 H N -0.803 118.248 119.070 -0.032 0.000 2.542 601 H HA 0.390 4.945 4.556 -0.002 0.000 0.283 601 H C 1.740 177.088 175.328 0.034 0.000 1.059 601 H CA 0.412 56.467 56.048 0.011 0.000 1.162 601 H CB 0.274 30.055 29.762 0.031 0.000 1.539 601 H HN 0.486 nan 8.280 nan 0.000 0.543 602 G N 1.481 110.333 108.800 0.087 0.000 2.136 602 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.242 602 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.242 602 G C -0.038 174.948 174.900 0.144 0.000 0.989 602 G CA -0.096 45.062 45.100 0.096 0.000 0.682 602 G HN 0.291 nan 8.290 nan 0.000 0.522 603 N N -0.360 118.460 118.700 0.200 0.000 2.443 603 N HA 0.772 5.511 4.740 -0.002 0.000 0.293 603 N C 0.523 176.275 175.510 0.403 0.000 1.159 603 N CA -0.480 52.731 53.050 0.268 0.000 0.904 603 N CB 0.955 39.620 38.487 0.297 0.000 1.214 603 N HN 0.046 nan 8.380 nan 0.000 0.513 604 M N -0.158 119.659 119.600 0.363 0.000 2.679 604 M HA 0.391 4.869 4.480 -0.002 0.000 0.287 604 M C -0.323 176.208 176.300 0.384 0.000 1.202 604 M CA -0.560 54.968 55.300 0.379 0.000 0.911 604 M CB 1.055 33.780 32.600 0.209 0.000 1.556 604 M HN 0.482 nan 8.290 nan 0.000 0.511 605 W N 1.513 122.766 121.300 -0.078 0.000 2.499 605 W HA 0.623 5.282 4.660 -0.002 0.000 0.320 605 W C -2.159 174.329 176.519 -0.051 0.000 1.010 605 W CA -0.541 56.772 57.345 -0.053 0.000 1.267 605 W CB 1.251 30.618 29.460 -0.156 0.000 1.316 605 W HN 0.261 nan 8.180 nan 0.000 0.431 606 V N 7.626 127.345 119.914 -0.325 0.000 2.380 606 V HA 0.192 4.311 4.120 -0.002 0.000 0.268 606 V C -1.738 174.071 176.094 -0.475 0.000 1.008 606 V CA -1.293 60.816 62.300 -0.318 0.000 0.823 606 V CB 0.869 32.590 31.823 -0.169 0.000 1.053 606 V HN 0.398 nan 8.190 nan 0.000 0.446 607 P HA 0.566 nan 4.420 nan 0.000 0.269 607 P C -0.032 177.072 177.300 -0.327 0.000 1.209 607 P CA 0.513 63.290 63.100 -0.538 0.000 0.776 607 P CB 1.359 32.780 31.700 -0.465 0.000 0.876 608 S N 0.000 115.533 115.700 -0.278 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.087 58.200 -0.189 0.000 1.107 608 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517