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 2qqm_1_A DATA FIRST_RESID 145 DATA SEQUENCE PEcSQNYTTP SGVIKSPGFP EKYPNSLEcT YIVFAPKMSE IILEFESFDL DATA SEQUENCE EPDXXXXGGM FcRYDRLEIW DGFPDVGPHI GRYcGQKTPG RIRSSSGILS DATA SEQUENCE MVFYTDSAIA KEGFSANYSV LQSSVSXXFK cMEALGMESG EIHSDQITAS DATA SEQUENCE SQYSTNWSAE RSRLNYPENG WTPGEDSYRE WIQVDLGLLR FVTAVGTQGA DATA SEQUENCE ISKETKKKYY VKTYKIDVSS NGEDWITIKE GNKPVLFQGN TNPTDVVVAV DATA SEQUENCE FPKPLITRFV RIKPATWETG ISMRFEVYGc KITDYPcSGM LGMVSGLISD DATA SEQUENCE SQITSSNQGD RNWMPENIRL VTSRSGWALP PAPHSYINEW LQIDLGEEKI DATA SEQUENCE VRGIIIQGGK HRENKVFMRK FKIGYSNNGS DWKMIMDDSK RKAKSFEGNN DATA SEQUENCE NYDTPELRTF PALSTRFIRI YPERATHGGL GLRMELLGcE VE 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 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P C 0.000 177.300 177.300 -0.000 0.000 1.155 145 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 145 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 146 E N -0.080 120.128 120.200 0.013 0.000 2.209 146 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 146 E C 1.282 177.901 176.600 0.032 0.000 0.993 146 E CA 1.363 57.776 56.400 0.022 0.000 0.819 146 E CB 0.125 29.843 29.700 0.030 0.000 0.745 146 E HN 0.552 nan 8.360 nan 0.000 0.477 147 c N 0.603 119.222 118.600 0.031 0.000 2.398 147 c HA -0.085 4.485 4.570 -0.001 0.000 0.276 147 c C 1.407 175.490 174.090 -0.011 0.000 1.222 147 c CA 0.612 56.967 56.329 0.042 0.000 1.746 147 c CB -0.668 41.858 42.510 0.027 0.000 2.039 147 c HN 0.267 nan 8.230 nan 0.000 0.470 148 S N 0.107 115.764 115.700 -0.071 0.000 2.576 148 S HA 0.400 4.870 4.470 -0.001 0.000 0.276 148 S C -0.500 174.073 174.600 -0.045 0.000 1.339 148 S CA 0.102 58.215 58.200 -0.144 0.000 1.039 148 S CB 1.190 64.324 63.200 -0.110 0.000 0.902 148 S HN 0.626 nan 8.310 nan 0.000 0.516 149 Q N 1.717 121.513 119.800 -0.006 0.000 2.340 149 Q HA 0.438 4.778 4.340 -0.001 0.000 0.276 149 Q C -1.803 174.191 176.000 -0.010 0.000 1.048 149 Q CA -0.584 55.210 55.803 -0.015 0.000 0.832 149 Q CB 1.125 29.868 28.738 0.008 0.000 1.373 149 Q HN 0.546 nan 8.270 nan 0.000 0.409 150 N N 1.769 120.390 118.700 -0.131 0.000 2.370 150 N HA 0.504 5.244 4.740 -0.001 0.000 0.303 150 N C -1.488 173.882 175.510 -0.234 0.000 1.103 150 N CA -0.204 52.870 53.050 0.039 0.000 0.848 150 N CB 1.058 39.696 38.487 0.253 0.000 1.235 150 N HN 0.485 nan 8.380 nan 0.000 0.496 151 Y N -0.927 119.515 120.300 0.238 0.000 2.361 151 Y HA 0.302 4.852 4.550 -0.001 0.000 0.337 151 Y C 1.154 177.202 175.900 0.248 0.000 0.965 151 Y CA -0.796 57.438 58.100 0.223 0.000 1.091 151 Y CB 1.848 40.444 38.460 0.227 0.000 1.182 151 Y HN 0.555 nan 8.280 nan 0.000 0.450 152 T N -3.575 111.172 114.554 0.322 0.000 3.004 152 T HA 0.092 4.442 4.350 -0.001 0.000 0.266 152 T C 0.543 175.375 174.700 0.219 0.000 0.986 152 T CA 0.095 62.340 62.100 0.242 0.000 0.902 152 T CB -0.262 68.678 68.868 0.121 0.000 1.118 152 T HN 0.594 nan 8.240 nan 0.000 0.522 153 T N 1.533 116.244 114.554 0.262 0.000 2.898 153 T HA 0.317 4.667 4.350 -0.001 0.000 0.301 153 T C -1.562 173.289 174.700 0.252 0.000 1.049 153 T CA -1.305 60.914 62.100 0.198 0.000 1.095 153 T CB 0.845 69.799 68.868 0.144 0.000 0.976 153 T HN -0.085 nan 8.240 nan 0.000 0.539 154 P HA 0.058 nan 4.420 nan 0.000 0.230 154 P C 0.287 177.626 177.300 0.064 0.000 1.158 154 P CA 0.315 63.498 63.100 0.138 0.000 0.769 154 P CB 0.019 31.755 31.700 0.059 0.000 0.807 155 S N -2.372 113.239 115.700 -0.147 0.000 2.638 155 S HA 0.820 5.290 4.470 -0.001 0.000 0.274 155 S C -0.334 173.754 174.600 -0.852 0.000 1.157 155 S CA -0.234 57.603 58.200 -0.605 0.000 0.826 155 S CB 2.166 65.166 63.200 -0.332 0.000 1.139 155 S HN 0.292 nan 8.310 nan 0.000 0.474 156 G N -0.560 107.518 108.800 -1.204 0.000 2.322 156 G HA2 0.498 4.457 3.960 -0.001 0.000 0.295 156 G HA3 0.498 4.457 3.960 -0.001 0.000 0.295 156 G C -2.171 172.447 174.900 -0.470 0.000 1.369 156 G CA -0.255 44.471 45.100 -0.623 0.000 0.821 156 G HN 1.280 nan 8.290 nan 0.000 0.536 157 V N 0.517 120.323 119.914 -0.180 0.000 2.540 157 V HA 0.620 4.740 4.120 -0.001 0.000 0.302 157 V C -0.261 175.752 176.094 -0.134 0.000 1.035 157 V CA -0.581 61.621 62.300 -0.163 0.000 0.873 157 V CB 1.552 33.307 31.823 -0.115 0.000 0.992 157 V HN 0.632 nan 8.190 nan 0.000 0.428 158 I N 5.712 126.129 120.570 -0.255 0.000 2.382 158 I HA 0.567 4.737 4.170 -0.001 0.000 0.286 158 I C -0.175 175.752 176.117 -0.317 0.000 1.002 158 I CA -0.493 60.631 61.300 -0.295 0.000 1.135 158 I CB 1.411 39.130 38.000 -0.468 0.000 1.288 158 I HN 0.673 nan 8.210 nan 0.000 0.448 159 K N 3.821 123.997 120.400 -0.372 0.000 2.435 159 K HA 0.617 4.937 4.320 -0.001 0.000 0.251 159 K C -0.487 175.619 176.600 -0.824 0.000 0.954 159 K CA -0.694 55.175 56.287 -0.696 0.000 0.820 159 K CB 1.956 34.207 32.500 -0.416 0.000 1.292 159 K HN 0.569 nan 8.250 nan 0.000 0.436 160 S N 1.037 115.914 115.700 -1.372 0.000 2.576 160 S HA 0.170 4.639 4.470 -0.001 0.000 0.272 160 S C -2.333 172.212 174.600 -0.091 0.000 1.352 160 S CA -0.851 56.892 58.200 -0.762 0.000 1.021 160 S CB -0.353 62.380 63.200 -0.778 0.000 0.887 160 S HN 0.486 nan 8.310 nan 0.000 0.542 161 P HA 0.262 nan 4.420 nan 0.000 0.267 161 P C 0.999 178.401 177.300 0.170 0.000 1.209 161 P CA 1.142 64.353 63.100 0.186 0.000 0.763 161 P CB 0.078 31.919 31.700 0.236 0.000 0.816 162 G N 2.604 111.479 108.800 0.125 0.000 2.155 162 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.257 162 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.257 162 G C 0.136 175.084 174.900 0.079 0.000 0.983 162 G CA -0.413 44.742 45.100 0.091 0.000 0.676 162 G HN 0.530 nan 8.290 nan 0.000 0.528 163 F N 2.145 122.072 119.950 -0.038 0.000 2.602 163 F HA 0.402 4.929 4.527 0.000 0.000 0.367 163 F C 0.054 175.828 175.800 -0.044 0.000 1.126 163 F CA -0.707 57.254 58.000 -0.064 0.000 1.321 163 F CB 0.860 39.768 39.000 -0.154 0.000 1.094 163 F HN -0.008 nan 8.300 nan 0.000 0.594 164 P HA -0.012 nan 4.420 nan 0.000 0.249 164 P C -0.499 176.416 177.300 -0.642 0.000 1.229 164 P CA 0.423 62.586 63.100 -1.563 0.000 0.788 164 P CB 0.084 31.096 31.700 -1.146 0.000 1.072 165 E N 1.329 121.337 120.200 -0.321 0.000 2.390 165 E HA 0.127 4.476 4.350 -0.001 0.000 0.261 165 E C 0.335 176.872 176.600 -0.105 0.000 1.076 165 E CA -0.335 55.963 56.400 -0.170 0.000 0.905 165 E CB 0.963 30.607 29.700 -0.095 0.000 0.984 165 E HN 0.181 nan 8.360 nan 0.000 0.427 166 K N 1.880 122.215 120.400 -0.108 0.000 2.550 166 K HA -0.072 4.248 4.320 -0.001 0.000 0.280 166 K C -0.061 176.514 176.600 -0.042 0.000 0.987 166 K CA 0.458 56.658 56.287 -0.145 0.000 1.048 166 K CB -0.053 32.337 32.500 -0.184 0.000 0.879 166 K HN 0.400 nan 8.250 nan 0.000 0.491 167 Y N 0.966 121.336 120.300 0.117 0.000 2.336 167 Y HA 0.299 4.849 4.550 0.001 0.000 0.331 167 Y C -2.253 173.729 175.900 0.137 0.000 1.211 167 Y CA -3.009 55.199 58.100 0.181 0.000 1.346 167 Y CB -0.460 38.218 38.460 0.364 0.000 1.271 167 Y HN 0.445 nan 8.280 nan 0.000 0.538 168 P HA 0.035 nan 4.420 nan 0.000 0.271 168 P C -0.739 176.720 177.300 0.265 0.000 1.233 168 P CA -0.196 63.036 63.100 0.220 0.000 0.789 168 P CB 0.601 32.399 31.700 0.164 0.000 0.951 169 N N -0.258 118.536 118.700 0.157 0.000 2.495 169 N HA 0.158 4.898 4.740 -0.001 0.000 0.280 169 N C -0.106 175.455 175.510 0.084 0.000 1.168 169 N CA -0.083 53.046 53.050 0.131 0.000 0.978 169 N CB 0.168 38.708 38.487 0.088 0.000 1.191 169 N HN 0.298 nan 8.380 nan 0.000 0.497 170 S N -0.600 115.137 115.700 0.061 0.000 3.812 170 S HA -0.151 4.319 4.470 -0.001 0.000 0.341 170 S C -0.096 174.515 174.600 0.018 0.000 1.057 170 S CA 0.193 58.418 58.200 0.041 0.000 1.015 170 S CB -1.652 61.575 63.200 0.045 0.000 0.893 170 S HN 0.402 nan 8.310 nan 0.000 0.476 171 L N 1.053 122.257 121.223 -0.032 0.000 2.357 171 L HA 0.606 4.945 4.340 -0.001 0.000 0.273 171 L C 0.571 177.374 176.870 -0.110 0.000 1.080 171 L CA -0.120 54.677 54.840 -0.073 0.000 0.803 171 L CB 1.244 43.221 42.059 -0.136 0.000 1.174 171 L HN 0.289 nan 8.230 nan 0.000 0.443 172 E N 2.094 122.234 120.200 -0.100 0.000 2.502 172 E HA 0.321 4.671 4.350 -0.001 0.000 0.261 172 E C -1.780 174.722 176.600 -0.163 0.000 0.974 172 E CA -0.506 55.777 56.400 -0.196 0.000 0.795 172 E CB 1.135 30.773 29.700 -0.103 0.000 1.385 172 E HN 0.623 nan 8.360 nan 0.000 0.400 173 c N 2.861 121.368 118.600 -0.155 0.000 2.322 173 c HA 0.581 5.151 4.570 -0.001 0.000 0.324 173 c C 0.274 174.145 174.090 -0.365 0.000 1.284 173 c CA -0.711 55.496 56.329 -0.203 0.000 1.606 173 c CB 0.937 43.385 42.510 -0.103 0.000 2.251 173 c HN 0.557 nan 8.230 nan 0.000 0.502 174 T N 2.713 117.041 114.554 -0.375 0.000 2.767 174 T HA 0.489 4.838 4.350 -0.001 0.000 0.284 174 T C -0.970 173.526 174.700 -0.340 0.000 0.973 174 T CA -0.037 61.913 62.100 -0.251 0.000 0.996 174 T CB 0.328 69.149 68.868 -0.077 0.000 0.927 174 T HN 0.569 nan 8.240 nan 0.000 0.456 175 Y N 2.651 123.067 120.300 0.194 0.000 2.328 175 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 175 Y C 0.163 176.149 175.900 0.144 0.000 0.960 175 Y CA -1.142 57.105 58.100 0.245 0.000 1.134 175 Y CB 1.115 39.720 38.460 0.243 0.000 1.166 175 Y HN 0.441 nan 8.280 nan 0.000 0.464 176 I N 4.128 124.860 120.570 0.269 0.000 2.466 176 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 176 I C -1.108 174.991 176.117 -0.031 0.000 1.026 176 I CA -1.144 60.131 61.300 -0.042 0.000 1.078 176 I CB 1.945 39.812 38.000 -0.222 0.000 1.249 176 I HN 0.234 nan 8.210 nan 0.000 0.429 177 V N 6.211 125.963 119.914 -0.270 0.000 2.370 177 V HA 0.363 4.483 4.120 -0.001 0.000 0.283 177 V C -0.578 175.283 176.094 -0.388 0.000 1.023 177 V CA -0.406 61.726 62.300 -0.280 0.000 0.857 177 V CB 1.018 32.491 31.823 -0.583 0.000 0.985 177 V HN 0.382 nan 8.190 nan 0.000 0.443 178 F N 3.437 123.347 119.950 -0.066 0.000 2.334 178 F HA 0.638 5.178 4.527 0.022 0.000 0.367 178 F C 0.854 176.628 175.800 -0.043 0.000 1.115 178 F CA -0.500 57.461 58.000 -0.065 0.000 1.116 178 F CB 1.121 40.110 39.000 -0.019 0.000 1.230 178 F HN 0.554 nan 8.300 nan 0.000 0.484 179 A N 5.656 128.511 122.820 0.059 0.000 2.454 179 A HA 0.437 4.757 4.320 -0.001 0.000 0.260 179 A C -2.355 175.276 177.584 0.079 0.000 1.106 179 A CA -1.439 50.624 52.037 0.045 0.000 0.780 179 A CB -0.369 18.626 19.000 -0.008 0.000 1.044 179 A HN 0.437 nan 8.150 nan 0.000 0.498 180 P HA 0.052 nan 4.420 nan 0.000 0.262 180 P C -0.080 177.248 177.300 0.046 0.000 1.182 180 P CA 0.477 63.617 63.100 0.066 0.000 0.761 180 P CB 0.192 31.931 31.700 0.066 0.000 0.795 181 K N 2.653 123.076 120.400 0.039 0.000 3.209 181 K HA -0.245 4.075 4.320 -0.001 0.000 0.289 181 K C 0.158 176.775 176.600 0.029 0.000 1.191 181 K CA 0.684 56.989 56.287 0.030 0.000 0.851 181 K CB -2.015 30.499 32.500 0.023 0.000 1.242 181 K HN 0.404 nan 8.250 nan 0.000 0.480 182 M N -1.013 118.608 119.600 0.034 0.000 2.503 182 M HA -0.224 4.256 4.480 -0.001 0.000 0.199 182 M C 0.384 176.691 176.300 0.012 0.000 0.466 182 M CA 1.365 56.680 55.300 0.025 0.000 0.510 182 M CB -1.769 30.847 32.600 0.027 0.000 1.858 182 M HN 0.368 nan 8.290 nan 0.000 0.799 183 S N -0.428 115.279 115.700 0.011 0.000 2.713 183 S HA 0.490 4.959 4.470 -0.001 0.000 0.277 183 S C 0.111 174.704 174.600 -0.011 0.000 1.168 183 S CA -0.747 57.455 58.200 0.004 0.000 0.994 183 S CB 1.166 64.370 63.200 0.007 0.000 1.054 183 S HN 0.453 nan 8.310 nan 0.000 0.555 184 E N 0.431 120.623 120.200 -0.013 0.000 2.384 184 E HA 0.241 4.590 4.350 -0.001 0.000 0.266 184 E C -1.022 175.563 176.600 -0.026 0.000 1.012 184 E CA -0.020 56.365 56.400 -0.026 0.000 0.901 184 E CB 0.361 30.048 29.700 -0.022 0.000 0.967 184 E HN 0.437 nan 8.360 nan 0.000 0.435 185 I N 5.174 125.714 120.570 -0.050 0.000 2.377 185 I HA 0.246 4.416 4.170 -0.001 0.000 0.293 185 I C -0.400 175.689 176.117 -0.048 0.000 0.987 185 I CA -0.717 60.549 61.300 -0.056 0.000 1.185 185 I CB 1.300 39.212 38.000 -0.146 0.000 1.341 185 I HN 0.433 nan 8.210 nan 0.000 0.455 186 I N 7.015 127.578 120.570 -0.012 0.000 2.355 186 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 186 I C -0.624 175.481 176.117 -0.019 0.000 0.999 186 I CA -0.595 60.690 61.300 -0.024 0.000 1.163 186 I CB 1.427 39.415 38.000 -0.018 0.000 1.316 186 I HN 0.347 nan 8.210 nan 0.000 0.454 187 L N 7.314 128.497 121.223 -0.066 0.000 2.333 187 L HA 0.487 4.826 4.340 -0.001 0.000 0.280 187 L C -0.419 176.371 176.870 -0.134 0.000 1.004 187 L CA -0.029 54.740 54.840 -0.118 0.000 0.820 187 L CB 1.447 43.395 42.059 -0.185 0.000 1.247 187 L HN 0.517 nan 8.230 nan 0.000 0.416 188 E N 4.601 124.693 120.200 -0.180 0.000 2.185 188 E HA 0.315 4.664 4.350 -0.001 0.000 0.261 188 E C -1.387 175.090 176.600 -0.205 0.000 0.879 188 E CA -0.514 55.816 56.400 -0.118 0.000 0.756 188 E CB 1.220 30.873 29.700 -0.078 0.000 1.152 188 E HN 0.384 nan 8.360 nan 0.000 0.416 189 F N 2.167 122.028 119.950 -0.150 0.000 2.467 189 F HA 0.077 4.604 4.527 -0.002 0.000 0.362 189 F C 1.534 177.292 175.800 -0.070 0.000 1.090 189 F CA 0.325 58.252 58.000 -0.121 0.000 1.202 189 F CB 0.762 39.657 39.000 -0.174 0.000 1.113 189 F HN 0.565 nan 8.300 nan 0.000 0.541 190 E N 0.848 121.079 120.200 0.052 0.000 2.216 190 E HA 0.033 4.382 4.350 -0.001 0.000 0.192 190 E C 0.047 176.716 176.600 0.114 0.000 0.973 190 E CA 0.542 56.972 56.400 0.049 0.000 0.851 190 E CB 0.340 30.036 29.700 -0.007 0.000 0.804 190 E HN 0.530 nan 8.360 nan 0.000 0.477 191 S N -0.295 115.500 115.700 0.158 0.000 2.533 191 S HA 0.584 5.054 4.470 -0.001 0.000 0.271 191 S C -1.238 173.568 174.600 0.344 0.000 1.143 191 S CA -0.957 57.378 58.200 0.226 0.000 0.891 191 S CB 1.554 64.913 63.200 0.265 0.000 1.105 191 S HN 0.120 nan 8.310 nan 0.000 0.468 192 F N 1.632 121.673 119.950 0.151 0.000 2.630 192 F HA 0.623 5.148 4.527 -0.002 0.000 0.325 192 F C -1.813 174.072 175.800 0.142 0.000 1.184 192 F CA -0.343 57.733 58.000 0.127 0.000 1.011 192 F CB 1.863 40.819 39.000 -0.073 0.000 1.268 192 F HN 0.839 nan 8.300 nan 0.000 0.480 193 D N 6.189 126.441 120.400 -0.247 0.000 2.337 193 D HA 0.427 5.066 4.640 -0.001 0.000 0.238 193 D C -2.005 174.246 176.300 -0.081 0.000 1.331 193 D CA 0.002 53.955 54.000 -0.078 0.000 0.967 193 D CB 0.910 41.760 40.800 0.083 0.000 1.382 193 D HN 0.381 nan 8.370 nan 0.000 0.549 194 L N 1.488 122.610 121.223 -0.168 0.000 2.322 194 L HA 0.483 4.823 4.340 -0.001 0.000 0.269 194 L C 0.403 177.375 176.870 0.169 0.000 1.012 194 L CA -0.858 54.031 54.840 0.082 0.000 0.815 194 L CB 1.673 43.705 42.059 -0.045 0.000 1.295 194 L HN 0.321 nan 8.230 nan 0.000 0.438 195 E N 3.798 124.163 120.200 0.274 0.000 2.493 195 E HA 0.034 4.384 4.350 -0.001 0.000 0.255 195 E C -2.207 174.501 176.600 0.180 0.000 0.999 195 E CA -1.145 55.367 56.400 0.186 0.000 0.934 195 E CB 0.586 30.406 29.700 0.201 0.000 0.940 195 E HN 0.220 nan 8.360 nan 0.000 0.473 196 P HA 0.214 nan 4.420 nan 0.000 0.279 196 P C -0.788 176.622 177.300 0.183 0.000 1.276 196 P CA -0.318 62.852 63.100 0.116 0.000 0.801 196 P CB 0.984 32.726 31.700 0.070 0.000 1.127 203 G N 0.765 109.588 108.800 0.040 0.000 2.803 203 G HA2 0.458 4.417 3.960 -0.001 0.000 0.177 203 G HA3 0.458 4.417 3.960 -0.001 0.000 0.177 203 G C 0.638 175.560 174.900 0.037 0.000 1.629 203 G CA -0.390 44.725 45.100 0.025 0.000 1.077 203 G HN 0.294 nan 8.290 nan 0.000 0.556 204 M N -0.263 119.342 119.600 0.008 0.000 2.232 204 M HA 0.303 4.783 4.480 -0.001 0.000 0.321 204 M C -0.989 175.345 176.300 0.055 0.000 1.101 204 M CA 0.436 55.737 55.300 0.001 0.000 1.181 204 M CB 0.755 33.308 32.600 -0.078 0.000 1.432 204 M HN 0.290 nan 8.290 nan 0.000 0.457 205 F N 0.574 120.460 119.950 -0.108 0.000 2.507 205 F HA 0.294 4.820 4.527 -0.002 0.000 0.328 205 F C -0.179 175.562 175.800 -0.098 0.000 1.136 205 F CA -0.542 57.404 58.000 -0.090 0.000 0.930 205 F CB 1.091 40.041 39.000 -0.083 0.000 1.166 205 F HN 0.719 nan 8.300 nan 0.000 0.436 206 c N 5.007 123.375 118.600 -0.386 0.000 3.727 206 c HA -0.212 4.358 4.570 -0.001 0.000 0.293 206 c C 2.154 176.149 174.090 -0.159 0.000 1.339 206 c CA 1.255 57.458 56.329 -0.210 0.000 2.150 206 c CB -2.311 40.152 42.510 -0.078 0.000 1.383 206 c HN 0.955 nan 8.230 nan 0.000 0.614 207 R N -0.912 119.378 120.500 -0.350 0.000 2.193 207 R HA -0.080 4.260 4.340 -0.001 0.000 0.213 207 R C 1.381 177.459 176.300 -0.370 0.000 1.055 207 R CA 1.791 57.643 56.100 -0.413 0.000 0.995 207 R CB -0.184 29.790 30.300 -0.544 0.000 0.893 207 R HN 0.700 nan 8.270 nan 0.000 0.459 208 Y N 0.948 121.255 120.300 0.013 0.000 2.186 208 Y HA 0.214 4.763 4.550 -0.001 0.000 0.286 208 Y C 0.384 176.313 175.900 0.049 0.000 1.109 208 Y CA -0.064 58.055 58.100 0.032 0.000 1.099 208 Y CB 0.165 38.651 38.460 0.042 0.000 1.030 208 Y HN -0.004 nan 8.280 nan 0.000 0.495 209 D N 0.014 120.560 120.400 0.243 0.000 2.481 209 D HA 0.439 5.079 4.640 -0.001 0.000 0.244 209 D C -0.707 175.709 176.300 0.193 0.000 1.057 209 D CA -0.678 53.424 54.000 0.171 0.000 0.848 209 D CB 2.038 42.966 40.800 0.212 0.000 1.388 209 D HN 0.269 nan 8.370 nan 0.000 0.475 210 R N 0.127 120.766 120.500 0.230 0.000 2.710 210 R HA 0.660 5.000 4.340 -0.001 0.000 0.270 210 R C -1.848 174.752 176.300 0.500 0.000 1.021 210 R CA -1.037 55.261 56.100 0.330 0.000 0.889 210 R CB 1.040 31.480 30.300 0.232 0.000 1.243 210 R HN 0.255 nan 8.270 nan 0.000 0.464 211 L N 1.607 123.124 121.223 0.489 0.000 2.296 211 L HA 0.438 4.778 4.340 -0.001 0.000 0.286 211 L C -0.698 176.354 176.870 0.305 0.000 1.023 211 L CA -0.164 54.928 54.840 0.420 0.000 0.812 211 L CB 1.597 43.801 42.059 0.242 0.000 1.223 211 L HN 0.603 nan 8.230 nan 0.000 0.421 212 E N 6.076 126.429 120.200 0.254 0.000 2.179 212 E HA 0.501 4.850 4.350 -0.001 0.000 0.275 212 E C -0.975 175.502 176.600 -0.204 0.000 0.945 212 E CA -0.385 55.988 56.400 -0.044 0.000 0.792 212 E CB 2.437 32.082 29.700 -0.091 0.000 1.125 212 E HN 0.506 nan 8.360 nan 0.000 0.397 213 I N 1.813 122.120 120.570 -0.439 0.000 2.498 213 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 213 I C -0.493 175.364 176.117 -0.433 0.000 1.032 213 I CA -0.803 60.345 61.300 -0.253 0.000 1.073 213 I CB 1.786 39.730 38.000 -0.094 0.000 1.251 213 I HN 0.232 nan 8.210 nan 0.000 0.426 214 W N 3.357 124.671 121.300 0.022 0.000 2.819 214 W HA 0.204 4.871 4.660 0.011 0.000 0.337 214 W C -0.277 176.211 176.519 -0.052 0.000 1.077 214 W CA -0.506 56.846 57.345 0.012 0.000 1.226 214 W CB 2.039 31.542 29.460 0.071 0.000 1.419 214 W HN 0.433 nan 8.180 nan 0.000 0.502 215 D N 1.559 122.052 120.400 0.155 0.000 2.671 215 D HA 0.385 5.025 4.640 -0.001 0.000 0.228 215 D C 0.478 176.796 176.300 0.030 0.000 1.102 215 D CA 0.942 54.967 54.000 0.043 0.000 1.044 215 D CB -0.252 40.553 40.800 0.008 0.000 1.113 215 D HN 0.577 nan 8.370 nan 0.000 0.480 216 G N 0.428 109.221 108.800 -0.011 0.000 2.339 216 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.275 216 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.275 216 G C -0.815 173.977 174.900 -0.180 0.000 1.323 216 G CA -1.094 43.928 45.100 -0.130 0.000 0.927 216 G HN 0.141 nan 8.290 nan 0.000 0.486 217 F N 1.945 121.836 119.950 -0.099 0.000 2.496 217 F HA 0.412 4.917 4.527 -0.037 0.000 0.344 217 F C -1.429 174.136 175.800 -0.393 0.000 1.155 217 F CA -0.876 57.017 58.000 -0.179 0.000 1.302 217 F CB 0.733 39.645 39.000 -0.145 0.000 1.159 217 F HN 0.076 nan 8.300 nan 0.000 0.595 218 P HA -0.023 nan 4.420 nan 0.000 0.264 218 P C -0.338 176.347 177.300 -1.025 0.000 1.193 218 P CA 0.529 62.836 63.100 -1.323 0.000 0.763 218 P CB 0.370 31.542 31.700 -0.881 0.000 0.810 219 D N 0.672 120.268 120.400 -1.339 0.000 3.046 219 D HA -0.128 4.512 4.640 -0.001 0.000 0.210 219 D C 0.670 176.842 176.300 -0.214 0.000 1.124 219 D CA 0.935 54.676 54.000 -0.432 0.000 0.986 219 D CB -1.184 39.467 40.800 -0.248 0.000 1.118 219 D HN 0.179 nan 8.370 nan 0.000 0.416 220 V N -0.873 118.913 119.914 -0.214 0.000 3.102 220 V HA 0.266 4.385 4.120 -0.001 0.000 0.225 220 V C 1.715 177.822 176.094 0.022 0.000 1.301 220 V CA 0.816 63.084 62.300 -0.054 0.000 1.308 220 V CB 0.273 32.089 31.823 -0.011 0.000 1.129 220 V HN 0.238 nan 8.190 nan 0.000 0.502 221 G N 1.493 110.317 108.800 0.041 0.000 2.634 221 G HA2 0.388 4.348 3.960 -0.001 0.000 0.255 221 G HA3 0.388 4.348 3.960 -0.001 0.000 0.255 221 G C -2.757 172.282 174.900 0.232 0.000 1.205 221 G CA -0.788 44.381 45.100 0.115 0.000 0.884 221 G HN 0.220 nan 8.290 nan 0.000 0.549 222 P HA -0.008 nan 4.420 nan 0.000 0.265 222 P C -0.086 177.393 177.300 0.299 0.000 1.193 222 P CA 0.280 63.496 63.100 0.192 0.000 0.765 222 P CB 0.288 32.039 31.700 0.086 0.000 0.823 223 H N 3.718 122.882 119.070 0.157 0.000 2.767 223 H HA 0.160 4.715 4.556 -0.003 0.000 0.316 223 H C 0.813 176.058 175.328 -0.138 0.000 1.059 223 H CA -0.033 55.969 56.048 -0.075 0.000 1.461 223 H CB 0.578 30.276 29.762 -0.106 0.000 1.475 223 H HN 0.361 nan 8.280 nan 0.000 0.531 224 I N 3.499 123.708 120.570 -0.603 0.000 2.556 224 I HA 0.152 4.322 4.170 -0.001 0.000 0.251 224 I C 1.190 176.939 176.117 -0.614 0.000 1.105 224 I CA 0.979 62.023 61.300 -0.426 0.000 1.436 224 I CB 0.434 38.293 38.000 -0.235 0.000 1.139 224 I HN 0.697 nan 8.210 nan 0.000 0.438 225 G N 0.317 108.500 108.800 -1.028 0.000 2.368 225 G HA2 0.357 4.316 3.960 -0.001 0.000 0.293 225 G HA3 0.357 4.316 3.960 -0.001 0.000 0.293 225 G C -1.663 172.720 174.900 -0.860 0.000 1.467 225 G CA -0.768 43.745 45.100 -0.978 0.000 0.804 225 G HN -0.005 nan 8.290 nan 0.000 0.535 226 R N -0.023 120.013 120.500 -0.773 0.000 2.437 226 R HA 0.708 5.047 4.340 -0.001 0.000 0.310 226 R C -1.512 174.466 176.300 -0.537 0.000 0.955 226 R CA -0.720 55.160 56.100 -0.367 0.000 0.851 226 R CB 1.131 31.423 30.300 -0.014 0.000 1.161 226 R HN 0.542 nan 8.270 nan 0.000 0.446 227 Y N 2.706 123.046 120.300 0.067 0.000 2.512 227 Y HA 0.547 5.095 4.550 -0.002 0.000 0.348 227 Y C -0.001 176.070 175.900 0.284 0.000 0.990 227 Y CA -0.601 57.526 58.100 0.046 0.000 1.033 227 Y CB 1.945 40.185 38.460 -0.366 0.000 1.259 227 Y HN 0.826 nan 8.280 nan 0.000 0.461 228 c N -0.735 118.133 118.600 0.448 0.000 3.314 228 c HA 0.973 5.542 4.570 -0.001 0.000 0.344 228 c C 0.602 174.907 174.090 0.359 0.000 1.461 228 c CA -0.475 56.088 56.329 0.391 0.000 1.249 228 c CB 1.249 43.864 42.510 0.175 0.000 1.632 228 c HN 1.672 nan 8.230 nan 0.000 0.452 229 G N 0.725 109.647 108.800 0.205 0.000 2.539 229 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.256 229 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.256 229 G C -0.103 174.919 174.900 0.203 0.000 1.233 229 G CA 0.728 45.923 45.100 0.159 0.000 0.936 229 G HN 1.217 nan 8.290 nan 0.000 0.571 230 Q N -0.130 119.790 119.800 0.199 0.000 2.172 230 Q HA 0.226 4.566 4.340 -0.001 0.000 0.217 230 Q C 0.765 176.908 176.000 0.237 0.000 0.832 230 Q CA -0.027 55.918 55.803 0.238 0.000 1.010 230 Q CB 0.596 29.419 28.738 0.141 0.000 1.133 230 Q HN 0.440 nan 8.270 nan 0.000 0.489 231 K N 1.932 122.464 120.400 0.220 0.000 2.220 231 K HA 0.101 4.421 4.320 -0.001 0.000 0.283 231 K C -0.355 176.200 176.600 -0.075 0.000 1.098 231 K CA 0.074 56.416 56.287 0.092 0.000 0.928 231 K CB 0.550 33.100 32.500 0.083 0.000 1.214 231 K HN -0.120 nan 8.250 nan 0.000 0.442 232 T N 3.843 118.292 114.554 -0.174 0.000 2.918 232 T HA 0.153 4.502 4.350 -0.001 0.000 0.302 232 T C -1.620 172.618 174.700 -0.769 0.000 1.045 232 T CA -1.682 60.079 62.100 -0.564 0.000 1.114 232 T CB 0.854 69.578 68.868 -0.241 0.000 0.965 232 T HN 0.418 nan 8.240 nan 0.000 0.540 233 P HA 0.124 nan 4.420 nan 0.000 0.222 233 P C 1.078 177.999 177.300 -0.632 0.000 1.147 233 P CA 1.252 63.520 63.100 -1.386 0.000 0.790 233 P CB -0.385 30.079 31.700 -2.060 0.000 0.780 234 G N -0.032 108.517 108.800 -0.418 0.000 2.536 234 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.280 234 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.280 234 G C -0.167 174.702 174.900 -0.051 0.000 1.152 234 G CA 0.026 45.031 45.100 -0.158 0.000 0.970 234 G HN 0.547 nan 8.290 nan 0.000 0.549 235 R N 0.587 121.045 120.500 -0.070 0.000 2.202 235 R HA 0.530 4.869 4.340 -0.001 0.000 0.334 235 R C -0.185 176.066 176.300 -0.081 0.000 1.036 235 R CA -0.732 55.338 56.100 -0.049 0.000 0.878 235 R CB 0.101 30.382 30.300 -0.032 0.000 1.067 235 R HN 0.371 nan 8.270 nan 0.000 0.457 236 I N 4.622 125.151 120.570 -0.068 0.000 2.437 236 I HA 0.397 4.567 4.170 -0.001 0.000 0.298 236 I C 0.200 176.272 176.117 -0.075 0.000 0.984 236 I CA -0.665 60.584 61.300 -0.085 0.000 1.214 236 I CB 1.661 39.614 38.000 -0.079 0.000 1.365 236 I HN 0.626 nan 8.210 nan 0.000 0.469 237 R N 3.093 123.548 120.500 -0.075 0.000 2.476 237 R HA 0.480 4.820 4.340 -0.001 0.000 0.305 237 R C -0.650 175.608 176.300 -0.071 0.000 0.965 237 R CA -0.548 55.512 56.100 -0.067 0.000 0.867 237 R CB 2.283 32.547 30.300 -0.060 0.000 1.176 237 R HN 0.686 nan 8.270 nan 0.000 0.447 238 S N 0.729 116.384 115.700 -0.074 0.000 2.500 238 S HA 0.300 4.770 4.470 -0.001 0.000 0.301 238 S C 0.433 174.994 174.600 -0.065 0.000 1.092 238 S CA -0.507 57.649 58.200 -0.074 0.000 1.030 238 S CB 1.566 64.709 63.200 -0.095 0.000 1.031 238 S HN 0.653 nan 8.310 nan 0.000 0.483 239 S N 1.994 117.661 115.700 -0.056 0.000 2.701 239 S HA 0.096 4.566 4.470 -0.001 0.000 0.242 239 S C 1.360 175.934 174.600 -0.043 0.000 1.025 239 S CA 0.337 58.509 58.200 -0.046 0.000 1.016 239 S CB -0.313 62.862 63.200 -0.042 0.000 0.977 239 S HN 0.975 nan 8.310 nan 0.000 0.546 240 S N 0.996 116.666 115.700 -0.050 0.000 2.555 240 S HA 0.356 4.826 4.470 -0.001 0.000 0.230 240 S C 1.826 176.397 174.600 -0.048 0.000 0.978 240 S CA 0.958 59.131 58.200 -0.044 0.000 0.934 240 S CB -0.736 62.435 63.200 -0.048 0.000 0.766 240 S HN 1.580 nan 8.310 nan 0.000 0.533 241 G N 0.589 109.354 108.800 -0.059 0.000 2.234 241 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 241 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 241 G C -0.007 174.827 174.900 -0.111 0.000 0.997 241 G CA 0.159 45.227 45.100 -0.053 0.000 0.623 241 G HN 0.582 nan 8.290 nan 0.000 0.514 242 I N 0.764 121.219 120.570 -0.192 0.000 2.582 242 I HA 0.655 4.824 4.170 -0.001 0.000 0.292 242 I C -0.514 175.423 176.117 -0.300 0.000 1.066 242 I CA -0.937 60.146 61.300 -0.360 0.000 1.053 242 I CB 2.178 39.820 38.000 -0.597 0.000 1.241 242 I HN 0.141 nan 8.210 nan 0.000 0.421 243 L N 6.135 127.163 121.223 -0.323 0.000 2.362 243 L HA 0.657 4.997 4.340 -0.001 0.000 0.275 243 L C -0.377 176.375 176.870 -0.196 0.000 0.998 243 L CA 0.014 54.726 54.840 -0.214 0.000 0.820 243 L CB 1.671 43.605 42.059 -0.208 0.000 1.270 243 L HN 0.755 nan 8.230 nan 0.000 0.415 244 S N 5.083 120.762 115.700 -0.034 0.000 2.568 244 S HA 0.821 5.291 4.470 -0.001 0.000 0.293 244 S C -0.805 173.970 174.600 0.291 0.000 1.089 244 S CA -0.893 57.361 58.200 0.091 0.000 0.945 244 S CB 2.013 65.258 63.200 0.075 0.000 1.077 244 S HN 0.661 nan 8.310 nan 0.000 0.485 245 M N 2.022 121.827 119.600 0.341 0.000 2.501 245 M HA 0.538 5.017 4.480 -0.001 0.000 0.293 245 M C -1.673 174.911 176.300 0.473 0.000 1.192 245 M CA -0.844 54.698 55.300 0.404 0.000 0.886 245 M CB 2.560 35.334 32.600 0.290 0.000 1.710 245 M HN 0.513 nan 8.290 nan 0.000 0.457 246 V N 2.367 122.574 119.914 0.488 0.000 2.531 246 V HA 0.460 4.579 4.120 -0.001 0.000 0.301 246 V C -1.329 174.908 176.094 0.238 0.000 1.034 246 V CA -0.601 61.855 62.300 0.260 0.000 0.865 246 V CB 1.884 33.794 31.823 0.145 0.000 0.995 246 V HN 0.672 nan 8.190 nan 0.000 0.424 247 F N 6.248 126.213 119.950 0.024 0.000 2.385 247 F HA 0.680 5.205 4.527 -0.004 0.000 0.360 247 F C -0.936 174.810 175.800 -0.091 0.000 1.122 247 F CA -1.347 56.720 58.000 0.112 0.000 1.090 247 F CB 0.661 39.899 39.000 0.396 0.000 1.150 247 F HN 0.423 nan 8.300 nan 0.000 0.472 248 Y N 3.181 123.376 120.300 -0.175 0.000 2.352 248 Y HA 0.520 5.071 4.550 0.001 0.000 0.339 248 Y C 0.311 175.937 175.900 -0.458 0.000 0.992 248 Y CA -0.794 57.155 58.100 -0.251 0.000 1.100 248 Y CB 1.951 40.386 38.460 -0.042 0.000 1.192 248 Y HN 0.628 nan 8.280 nan 0.000 0.458 249 T N -0.748 113.647 114.554 -0.264 0.000 2.893 249 T HA 0.476 4.826 4.350 -0.001 0.000 0.293 249 T C -0.625 174.087 174.700 0.020 0.000 1.027 249 T CA -1.062 60.942 62.100 -0.159 0.000 0.988 249 T CB 1.752 70.470 68.868 -0.249 0.000 1.043 249 T HN 0.545 nan 8.240 nan 0.000 0.461 250 D N 1.580 122.034 120.400 0.090 0.000 2.425 250 D HA 0.266 4.906 4.640 -0.001 0.000 0.274 250 D C 1.061 177.415 176.300 0.091 0.000 1.242 250 D CA -0.789 53.270 54.000 0.099 0.000 1.060 250 D CB -0.205 40.677 40.800 0.137 0.000 1.112 250 D HN 0.405 nan 8.370 nan 0.000 0.561 251 S N -1.552 114.195 115.700 0.079 0.000 2.561 251 S HA 0.399 4.869 4.470 -0.001 0.000 0.225 251 S C 0.505 175.138 174.600 0.055 0.000 0.977 251 S CA 0.352 58.589 58.200 0.061 0.000 0.926 251 S CB -0.392 62.837 63.200 0.049 0.000 0.769 251 S HN 0.748 nan 8.310 nan 0.000 0.533 252 A N 0.446 123.302 122.820 0.059 0.000 2.610 252 A HA 0.713 5.033 4.320 -0.001 0.000 0.291 252 A C -1.179 176.422 177.584 0.028 0.000 1.086 252 A CA -0.920 51.137 52.037 0.033 0.000 0.677 252 A CB 0.529 19.535 19.000 0.009 0.000 1.278 252 A HN 0.263 nan 8.150 nan 0.000 0.414 253 I N -1.586 118.980 120.570 -0.007 0.000 8.311 253 I HA -0.056 4.113 4.170 -0.001 0.000 0.126 253 I C 0.092 176.191 176.117 -0.031 0.000 1.853 253 I CA 0.764 62.042 61.300 -0.036 0.000 2.041 253 I CB -1.017 36.947 38.000 -0.061 0.000 3.804 253 I HN 1.437 nan 8.210 nan 0.000 0.170 254 A N 6.970 129.696 122.820 -0.157 0.000 2.380 254 A HA 0.972 5.292 4.320 -0.001 0.000 0.315 254 A C -0.342 176.942 177.584 -0.501 0.000 1.101 254 A CA -0.730 51.017 52.037 -0.483 0.000 0.771 254 A CB 2.024 20.704 19.000 -0.533 0.000 1.287 254 A HN 0.527 nan 8.150 nan 0.000 0.436 255 K N 0.057 119.981 120.400 -0.795 0.000 2.296 255 K HA 0.399 4.719 4.320 -0.001 0.000 0.243 255 K C 0.720 177.148 176.600 -0.287 0.000 1.082 255 K CA -0.689 55.404 56.287 -0.324 0.000 0.929 255 K CB 0.237 32.729 32.500 -0.014 0.000 1.353 255 K HN 0.779 nan 8.250 nan 0.000 0.536 256 E N 0.446 120.634 120.200 -0.019 0.000 2.051 256 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 256 E C 0.771 177.581 176.600 0.350 0.000 0.991 256 E CA 1.463 57.895 56.400 0.053 0.000 0.799 256 E CB 0.073 29.807 29.700 0.056 0.000 0.748 256 E HN 0.765 nan 8.360 nan 0.000 0.449 257 G N 0.193 109.272 108.800 0.465 0.000 2.545 257 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.211 257 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.211 257 G C -0.799 174.200 174.900 0.165 0.000 1.167 257 G CA -0.277 45.067 45.100 0.407 0.000 1.151 257 G HN 0.292 nan 8.290 nan 0.000 0.581 258 F N -1.017 118.815 119.950 -0.195 0.000 2.645 258 F HA 0.891 5.416 4.527 -0.004 0.000 0.310 258 F C -0.416 174.884 175.800 -0.834 0.000 1.102 258 F CA -0.500 57.300 58.000 -0.332 0.000 0.952 258 F CB 1.885 40.903 39.000 0.031 0.000 1.326 258 F HN 1.132 nan 8.300 nan 0.000 0.456 259 S N 1.506 116.887 115.700 -0.531 0.000 2.619 259 S HA 0.881 5.351 4.470 -0.001 0.000 0.280 259 S C -1.420 172.991 174.600 -0.316 0.000 1.150 259 S CA 0.034 57.868 58.200 -0.610 0.000 0.978 259 S CB 1.165 63.844 63.200 -0.869 0.000 1.041 259 S HN 1.563 nan 8.310 nan 0.000 0.485 260 A N 3.846 126.412 122.820 -0.423 0.000 2.449 260 A HA 0.792 5.112 4.320 -0.001 0.000 0.302 260 A C -1.056 176.293 177.584 -0.390 0.000 1.048 260 A CA -0.928 50.755 52.037 -0.589 0.000 0.708 260 A CB 1.276 19.466 19.000 -1.351 0.000 1.274 260 A HN 0.883 nan 8.150 nan 0.000 0.410 261 N N 0.586 119.106 118.700 -0.300 0.000 2.314 261 N HA 0.609 5.349 4.740 -0.001 0.000 0.304 261 N C -1.050 174.356 175.510 -0.173 0.000 1.073 261 N CA -0.352 52.556 53.050 -0.236 0.000 0.822 261 N CB 1.693 40.058 38.487 -0.203 0.000 1.280 261 N HN 0.721 nan 8.380 nan 0.000 0.489 262 Y N -1.132 119.034 120.300 -0.223 0.000 2.549 262 Y HA 0.816 5.368 4.550 0.003 0.000 0.339 262 Y C -0.794 175.033 175.900 -0.121 0.000 1.053 262 Y CA -0.946 57.044 58.100 -0.184 0.000 1.105 262 Y CB 1.664 39.998 38.460 -0.210 0.000 1.258 262 Y HN 0.470 nan 8.280 nan 0.000 0.478 263 S N 0.947 116.699 115.700 0.085 0.000 2.595 263 S HA 0.712 5.181 4.470 -0.001 0.000 0.281 263 S C -1.472 173.215 174.600 0.146 0.000 1.117 263 S CA -0.809 57.420 58.200 0.049 0.000 0.873 263 S CB 2.025 65.209 63.200 -0.027 0.000 1.108 263 S HN 0.599 nan 8.310 nan 0.000 0.477 264 V N 2.728 122.709 119.914 0.112 0.000 2.513 264 V HA 0.472 4.592 4.120 -0.001 0.000 0.299 264 V C -0.365 175.745 176.094 0.026 0.000 1.035 264 V CA -0.728 61.617 62.300 0.075 0.000 0.889 264 V CB 1.399 33.277 31.823 0.092 0.000 0.988 264 V HN 0.699 nan 8.190 nan 0.000 0.440 265 L N 4.148 125.375 121.223 0.008 0.000 2.395 265 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 265 L C 0.305 177.166 176.870 -0.016 0.000 1.133 265 L CA -0.197 54.636 54.840 -0.011 0.000 0.812 265 L CB 0.685 42.732 42.059 -0.020 0.000 1.125 265 L HN 0.663 nan 8.230 nan 0.000 0.452 266 Q N 0.558 120.339 119.800 -0.031 0.000 2.169 266 Q HA 0.356 4.696 4.340 -0.001 0.000 0.234 266 Q C -0.094 175.864 176.000 -0.071 0.000 0.980 266 Q CA -0.725 55.054 55.803 -0.040 0.000 0.941 266 Q CB 1.776 30.490 28.738 -0.040 0.000 1.199 266 Q HN 0.776 nan 8.270 nan 0.000 0.496 267 S N -0.467 115.185 115.700 -0.081 0.000 2.624 267 S HA 0.207 4.677 4.470 -0.001 0.000 0.263 267 S C 0.145 174.618 174.600 -0.212 0.000 1.287 267 S CA -0.866 57.250 58.200 -0.139 0.000 0.990 267 S CB 1.350 64.488 63.200 -0.103 0.000 0.950 267 S HN 0.507 nan 8.310 nan 0.000 0.561 268 S N 0.232 115.704 115.700 -0.381 0.000 2.549 268 S HA 0.387 4.857 4.470 -0.001 0.000 0.279 268 S C -0.219 174.196 174.600 -0.309 0.000 1.321 268 S CA -0.663 57.257 58.200 -0.465 0.000 1.054 268 S CB -0.558 62.021 63.200 -1.036 0.000 0.899 268 S HN 1.220 nan 8.310 nan 0.000 0.497 269 V N 3.200 122.996 119.914 -0.196 0.000 2.357 269 V HA 0.784 4.904 4.120 -0.001 0.000 0.284 269 V C 0.158 176.206 176.094 -0.078 0.000 1.018 269 V CA -0.620 61.612 62.300 -0.113 0.000 0.841 269 V CB 0.601 32.382 31.823 -0.070 0.000 0.991 269 V HN 0.746 nan 8.190 nan 0.000 0.437 274 K N 3.779 123.775 120.400 -0.673 0.000 2.413 274 K HA 0.215 4.534 4.320 -0.001 0.000 0.204 274 K C 0.222 176.484 176.600 -0.564 0.000 1.041 274 K CA 0.310 56.328 56.287 -0.449 0.000 1.082 274 K CB 0.722 33.074 32.500 -0.247 0.000 0.871 274 K HN 0.653 nan 8.250 nan 0.000 0.535 275 c N 1.657 119.594 118.600 -1.106 0.000 3.899 275 c HA -0.189 4.381 4.570 -0.001 0.000 0.297 275 c C 0.336 174.264 174.090 -0.269 0.000 1.371 275 c CA 0.724 56.687 56.329 -0.610 0.000 2.088 275 c CB -1.547 40.813 42.510 -0.251 0.000 1.346 275 c HN 0.664 nan 8.230 nan 0.000 0.658 276 M N 1.445 120.894 119.600 -0.253 0.000 3.404 276 M HA 0.302 4.781 4.480 -0.001 0.000 0.398 276 M C -0.357 175.974 176.300 0.052 0.000 1.599 276 M CA -0.177 55.073 55.300 -0.083 0.000 0.696 276 M CB 0.072 32.580 32.600 -0.154 0.000 1.427 276 M HN 0.359 nan 8.290 nan 0.000 0.502 277 E N 1.306 121.557 120.200 0.086 0.000 2.301 277 E HA 0.429 4.779 4.350 -0.001 0.000 0.275 277 E C -0.063 176.654 176.600 0.194 0.000 1.030 277 E CA -0.173 56.324 56.400 0.162 0.000 0.852 277 E CB 1.194 30.987 29.700 0.154 0.000 1.060 277 E HN 0.494 nan 8.360 nan 0.000 0.401 278 A N 3.382 126.305 122.820 0.172 0.000 2.566 278 A HA 0.015 4.334 4.320 -0.001 0.000 0.245 278 A C 0.964 178.499 177.584 -0.083 0.000 1.056 278 A CA 0.157 52.133 52.037 -0.101 0.000 0.757 278 A CB -0.107 18.852 19.000 -0.069 0.000 0.979 278 A HN 0.711 nan 8.150 nan 0.000 0.508 279 L N 2.059 123.196 121.223 -0.144 0.000 2.477 279 L HA 0.272 4.611 4.340 -0.001 0.000 0.220 279 L C 1.627 178.448 176.870 -0.082 0.000 1.106 279 L CA 0.942 55.738 54.840 -0.074 0.000 0.851 279 L CB 0.178 42.203 42.059 -0.056 0.000 0.994 279 L HN 1.040 nan 8.230 nan 0.000 0.462 280 G N -2.285 106.443 108.800 -0.121 0.000 2.789 280 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 280 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 280 G C 0.792 175.609 174.900 -0.138 0.000 0.980 280 G CA -0.339 44.697 45.100 -0.106 0.000 0.848 280 G HN -0.157 nan 8.290 nan 0.000 0.591 281 M N 0.715 120.194 119.600 -0.201 0.000 2.067 281 M HA 0.035 4.514 4.480 -0.001 0.000 0.260 281 M C 2.054 178.242 176.300 -0.187 0.000 1.069 281 M CA 2.110 57.253 55.300 -0.263 0.000 1.117 281 M CB -1.003 31.332 32.600 -0.441 0.000 1.334 281 M HN 0.465 nan 8.290 nan 0.000 0.407 282 E N 0.326 120.435 120.200 -0.151 0.000 2.106 282 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 282 E C 1.943 178.505 176.600 -0.064 0.000 0.984 282 E CA 1.680 58.028 56.400 -0.086 0.000 0.806 282 E CB 0.168 29.833 29.700 -0.060 0.000 0.750 282 E HN 0.526 nan 8.360 nan 0.000 0.458 283 S N -1.340 114.319 115.700 -0.069 0.000 2.446 283 S HA 0.120 4.589 4.470 -0.001 0.000 0.225 283 S C 1.697 176.265 174.600 -0.053 0.000 1.016 283 S CA 0.722 58.891 58.200 -0.051 0.000 0.943 283 S CB 0.364 63.537 63.200 -0.045 0.000 0.786 283 S HN 0.504 nan 8.310 nan 0.000 0.508 284 G N 1.177 109.936 108.800 -0.070 0.000 2.175 284 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.244 284 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.244 284 G C 0.535 175.400 174.900 -0.059 0.000 0.982 284 G CA 0.539 45.595 45.100 -0.074 0.000 0.641 284 G HN 0.589 nan 8.290 nan 0.000 0.527 285 E N -0.253 119.917 120.200 -0.051 0.000 2.204 285 E HA 0.043 4.393 4.350 -0.001 0.000 0.195 285 E C 1.089 177.670 176.600 -0.032 0.000 0.990 285 E CA 0.415 56.794 56.400 -0.035 0.000 0.821 285 E CB -0.075 29.602 29.700 -0.037 0.000 0.750 285 E HN 0.653 nan 8.360 nan 0.000 0.477 286 I N 1.982 122.520 120.570 -0.055 0.000 2.312 286 I HA 0.044 4.213 4.170 -0.001 0.000 0.291 286 I C 0.548 176.648 176.117 -0.028 0.000 1.031 286 I CA -0.513 60.758 61.300 -0.047 0.000 1.293 286 I CB 0.796 38.745 38.000 -0.085 0.000 1.403 286 I HN 0.179 nan 8.210 nan 0.000 0.484 287 H N 4.933 123.961 119.070 -0.070 0.000 2.690 287 H HA 0.099 4.655 4.556 -0.000 0.000 0.365 287 H C 0.892 176.185 175.328 -0.057 0.000 1.142 287 H CA 0.335 56.349 56.048 -0.057 0.000 1.417 287 H CB 1.382 31.113 29.762 -0.051 0.000 1.446 287 H HN 0.626 nan 8.280 nan 0.000 0.599 288 S N 2.426 117.943 115.700 -0.305 0.000 2.419 288 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 288 S C 1.259 175.896 174.600 0.062 0.000 1.016 288 S CA 1.169 59.294 58.200 -0.125 0.000 0.974 288 S CB 0.011 63.093 63.200 -0.198 0.000 0.786 288 S HN 0.638 nan 8.310 nan 0.000 0.492 289 D N 1.288 121.867 120.400 0.298 0.000 2.263 289 D HA -0.065 4.574 4.640 -0.001 0.000 0.208 289 D C 1.879 178.240 176.300 0.103 0.000 0.971 289 D CA 0.756 54.869 54.000 0.188 0.000 0.867 289 D CB -0.178 40.714 40.800 0.154 0.000 0.929 289 D HN 0.337 nan 8.370 nan 0.000 0.492 290 Q N -0.168 119.684 119.800 0.088 0.000 2.432 290 Q HA 0.121 4.461 4.340 -0.001 0.000 0.205 290 Q C 0.662 176.688 176.000 0.043 0.000 0.945 290 Q CA 0.225 56.045 55.803 0.030 0.000 0.924 290 Q CB 0.687 29.415 28.738 -0.018 0.000 1.016 290 Q HN 0.390 nan 8.270 nan 0.000 0.503 291 I N 1.935 122.530 120.570 0.042 0.000 2.312 291 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 291 I C 0.121 176.267 176.117 0.048 0.000 1.008 291 I CA -0.399 60.926 61.300 0.043 0.000 1.226 291 I CB 1.358 39.343 38.000 -0.025 0.000 1.371 291 I HN -0.120 nan 8.210 nan 0.000 0.468 292 T N 2.580 117.188 114.554 0.091 0.000 2.883 292 T HA 0.907 5.256 4.350 -0.001 0.000 0.296 292 T C -0.733 173.974 174.700 0.012 0.000 1.117 292 T CA -0.855 61.296 62.100 0.085 0.000 1.006 292 T CB 2.386 71.377 68.868 0.205 0.000 1.191 292 T HN 0.689 nan 8.240 nan 0.000 0.508 293 A N 0.689 123.387 122.820 -0.204 0.000 2.566 293 A HA 0.761 5.081 4.320 -0.001 0.000 0.292 293 A C 1.186 178.145 177.584 -1.042 0.000 1.112 293 A CA -0.178 51.468 52.037 -0.651 0.000 0.707 293 A CB 1.189 19.820 19.000 -0.613 0.000 1.302 293 A HN 1.520 nan 8.150 nan 0.000 0.409 294 S N 0.294 114.942 115.700 -1.754 0.000 2.370 294 S HA 0.061 4.530 4.470 -0.001 0.000 0.226 294 S C 0.876 175.185 174.600 -0.486 0.000 1.033 294 S CA 1.570 58.946 58.200 -1.372 0.000 1.011 294 S CB -0.650 61.747 63.200 -1.337 0.000 0.852 294 S HN 2.411 nan 8.310 nan 0.000 0.457 295 S N -0.143 115.403 115.700 -0.257 0.000 2.595 295 S HA 0.527 4.997 4.470 -0.001 0.000 0.270 295 S C -1.723 172.929 174.600 0.087 0.000 1.145 295 S CA -1.098 57.051 58.200 -0.086 0.000 0.825 295 S CB 1.395 64.528 63.200 -0.112 0.000 1.107 295 S HN 0.737 nan 8.310 nan 0.000 0.461 296 Q N 0.457 120.287 119.800 0.051 0.000 2.421 296 Q HA 0.470 4.809 4.340 -0.001 0.000 0.280 296 Q C -0.461 175.538 176.000 -0.002 0.000 1.085 296 Q CA -1.075 54.769 55.803 0.068 0.000 0.807 296 Q CB 1.197 30.041 28.738 0.177 0.000 1.405 296 Q HN 0.739 nan 8.270 nan 0.000 0.419 297 Y N 1.801 121.999 120.300 -0.170 0.000 2.263 297 Y HA -0.040 4.509 4.550 -0.001 0.000 0.292 297 Y C 0.417 176.282 175.900 -0.058 0.000 1.130 297 Y CA 1.827 59.815 58.100 -0.187 0.000 1.179 297 Y CB 0.589 38.828 38.460 -0.369 0.000 0.998 297 Y HN 0.886 nan 8.280 nan 0.000 0.532 298 S N -3.203 112.559 115.700 0.104 0.000 2.663 298 S HA 0.099 4.568 4.470 -0.001 0.000 0.264 298 S C 0.548 175.225 174.600 0.129 0.000 1.112 298 S CA -0.269 57.969 58.200 0.063 0.000 0.823 298 S CB 0.387 63.640 63.200 0.089 0.000 1.111 298 S HN 0.245 nan 8.310 nan 0.000 0.476 299 T N -0.583 114.012 114.554 0.068 0.000 3.035 299 T HA 0.032 4.381 4.350 -0.001 0.000 0.268 299 T C 1.029 175.736 174.700 0.011 0.000 1.109 299 T CA 1.319 63.442 62.100 0.038 0.000 1.119 299 T CB -0.828 68.047 68.868 0.012 0.000 0.900 299 T HN 0.499 nan 8.240 nan 0.000 0.503 300 N N 0.254 118.974 118.700 0.034 0.000 2.550 300 N HA 0.053 4.793 4.740 -0.001 0.000 0.186 300 N C -0.356 174.873 175.510 -0.468 0.000 1.110 300 N CA 0.537 53.488 53.050 -0.165 0.000 0.912 300 N CB -0.172 38.255 38.487 -0.101 0.000 0.968 300 N HN 0.700 nan 8.380 nan 0.000 0.448 301 W N 0.548 121.847 121.300 -0.001 0.000 1.408 301 W HA 0.256 4.915 4.660 -0.001 0.000 0.292 301 W C 0.120 176.639 176.519 0.000 0.000 0.873 301 W CA -0.552 56.769 57.345 -0.040 0.000 2.325 301 W CB -0.268 29.137 29.460 -0.090 0.000 1.280 301 W HN -0.176 nan 8.180 nan 0.000 0.508 302 S N 0.061 115.840 115.700 0.132 0.000 2.608 302 S HA 0.543 5.012 4.470 -0.001 0.000 0.261 302 S C 1.479 176.198 174.600 0.198 0.000 1.314 302 S CA 0.028 58.313 58.200 0.143 0.000 0.992 302 S CB 1.610 64.824 63.200 0.023 0.000 0.935 302 S HN 0.218 nan 8.310 nan 0.000 0.564 303 A N 0.837 123.764 122.820 0.179 0.000 1.978 303 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 303 A C 2.102 179.647 177.584 -0.064 0.000 1.170 303 A CA 1.534 53.589 52.037 0.029 0.000 0.636 303 A CB -1.096 17.854 19.000 -0.084 0.000 0.810 303 A HN 1.003 nan 8.150 nan 0.000 0.448 304 E N -0.454 119.679 120.200 -0.112 0.000 2.511 304 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 304 E C 1.465 177.802 176.600 -0.439 0.000 1.066 304 E CA 0.264 56.537 56.400 -0.212 0.000 0.871 304 E CB -0.213 29.383 29.700 -0.173 0.000 0.863 304 E HN 0.580 nan 8.360 nan 0.000 0.520 305 R N 1.084 121.307 120.500 -0.461 0.000 2.313 305 R HA 0.040 4.379 4.340 -0.001 0.000 0.199 305 R C 1.837 177.953 176.300 -0.306 0.000 0.958 305 R CA 0.777 56.412 56.100 -0.775 0.000 1.047 305 R CB 0.166 30.163 30.300 -0.505 0.000 0.955 305 R HN 0.235 nan 8.270 nan 0.000 0.481 306 S N 0.174 115.794 115.700 -0.133 0.000 2.603 306 S HA 0.048 4.517 4.470 -0.001 0.000 0.220 306 S C 0.650 175.131 174.600 -0.199 0.000 0.967 306 S CA -0.297 57.898 58.200 -0.008 0.000 0.920 306 S CB 0.056 63.309 63.200 0.089 0.000 0.773 306 S HN 0.131 nan 8.310 nan 0.000 0.529 307 R N 0.839 121.214 120.500 -0.209 0.000 2.570 307 R HA 0.248 4.588 4.340 -0.001 0.000 0.277 307 R C -0.265 176.005 176.300 -0.051 0.000 1.039 307 R CA -0.523 55.464 56.100 -0.187 0.000 1.065 307 R CB 0.192 30.456 30.300 -0.061 0.000 0.964 307 R HN 0.284 nan 8.270 nan 0.000 0.428 308 L N 4.070 125.233 121.223 -0.099 0.000 2.540 308 L HA -0.112 4.227 4.340 -0.001 0.000 0.276 308 L C 0.243 177.133 176.870 0.033 0.000 1.212 308 L CA 0.871 55.708 54.840 -0.004 0.000 0.893 308 L CB 0.044 42.095 42.059 -0.013 0.000 1.138 308 L HN 0.718 nan 8.230 nan 0.000 0.491 309 N N 2.356 121.094 118.700 0.063 0.000 2.782 309 N HA -0.323 4.417 4.740 -0.001 0.000 0.251 309 N C -0.608 174.921 175.510 0.031 0.000 1.101 309 N CA 0.816 53.891 53.050 0.043 0.000 0.764 309 N CB -1.744 36.752 38.487 0.014 0.000 1.122 309 N HN 0.619 nan 8.380 nan 0.000 0.561 310 Y N 2.702 122.984 120.300 -0.030 0.000 2.632 310 Y HA 0.069 4.619 4.550 -0.001 0.000 0.329 310 Y C -0.752 175.124 175.900 -0.040 0.000 1.174 310 Y CA -0.700 57.373 58.100 -0.044 0.000 1.469 310 Y CB 0.756 39.185 38.460 -0.051 0.000 1.242 310 Y HN 0.045 nan 8.280 nan 0.000 0.540 311 P HA -0.142 nan 4.420 nan 0.000 0.221 311 P C -0.529 176.687 177.300 -0.140 0.000 1.150 311 P CA 1.119 64.060 63.100 -0.265 0.000 0.800 311 P CB 0.449 31.943 31.700 -0.343 0.000 0.787 312 E N -0.128 120.018 120.200 -0.089 0.000 2.241 312 E HA 0.257 4.606 4.350 -0.001 0.000 0.263 312 E C -0.337 176.247 176.600 -0.027 0.000 0.882 312 E CA -0.677 55.701 56.400 -0.037 0.000 0.769 312 E CB 0.851 30.513 29.700 -0.064 0.000 1.185 312 E HN -0.191 nan 8.360 nan 0.000 0.415 313 N N 1.227 119.816 118.700 -0.185 0.000 1.673 313 N HA -0.223 4.517 4.740 -0.001 0.000 0.120 313 N C -0.103 175.323 175.510 -0.140 0.000 0.843 313 N CA 1.477 54.234 53.050 -0.490 0.000 0.859 313 N CB -1.232 36.442 38.487 -1.355 0.000 0.883 313 N HN 0.792 nan 8.380 nan 0.000 0.676 314 G N -2.479 106.244 108.800 -0.128 0.000 2.490 314 G HA2 0.389 4.349 3.960 -0.001 0.000 0.308 314 G HA3 0.389 4.349 3.960 -0.001 0.000 0.308 314 G C -2.064 172.997 174.900 0.268 0.000 1.286 314 G CA -0.191 44.991 45.100 0.138 0.000 0.825 314 G HN 0.631 nan 8.290 nan 0.000 0.479 315 W N 1.454 122.822 121.300 0.113 0.000 2.303 315 W HA 0.649 5.309 4.660 0.000 0.000 0.318 315 W C -0.453 176.138 176.519 0.121 0.000 1.362 315 W CA 0.180 57.591 57.345 0.111 0.000 1.234 315 W CB 1.000 30.493 29.460 0.055 0.000 1.248 315 W HN 0.399 nan 8.180 nan 0.000 0.546 316 T N 9.442 123.585 114.554 -0.685 0.000 2.879 316 T HA 0.344 4.694 4.350 -0.001 0.000 0.290 316 T C -2.416 171.585 174.700 -1.166 0.000 0.993 316 T CA -1.165 60.284 62.100 -1.085 0.000 0.975 316 T CB 1.997 70.282 68.868 -0.972 0.000 0.981 316 T HN 0.246 nan 8.240 nan 0.000 0.439 317 P HA 0.243 nan 4.420 nan 0.000 0.277 317 P C 1.015 178.104 177.300 -0.352 0.000 1.271 317 P CA -0.283 62.438 63.100 -0.632 0.000 0.795 317 P CB 0.638 32.025 31.700 -0.522 0.000 1.101 318 G N -0.536 108.151 108.800 -0.188 0.000 2.422 318 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 318 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 318 G C 0.507 175.342 174.900 -0.109 0.000 1.146 318 G CA 0.766 45.805 45.100 -0.102 0.000 0.769 318 G HN 0.662 nan 8.290 nan 0.000 0.547 319 E N -0.268 119.821 120.200 -0.185 0.000 2.369 319 E HA 0.303 4.652 4.350 -0.001 0.000 0.270 319 E C -1.616 174.805 176.600 -0.298 0.000 0.909 319 E CA -0.891 55.395 56.400 -0.190 0.000 0.775 319 E CB 1.529 31.149 29.700 -0.134 0.000 1.270 319 E HN -0.089 nan 8.360 nan 0.000 0.445 320 D N 2.335 122.561 120.400 -0.291 0.000 2.411 320 D HA 0.216 4.855 4.640 -0.001 0.000 0.225 320 D C -0.826 175.365 176.300 -0.182 0.000 1.156 320 D CA 0.166 53.900 54.000 -0.444 0.000 0.874 320 D CB 0.992 41.546 40.800 -0.410 0.000 1.034 320 D HN 0.400 nan 8.370 nan 0.000 0.502 321 S N 0.838 116.395 115.700 -0.238 0.000 2.596 321 S HA 0.171 4.641 4.470 -0.001 0.000 0.270 321 S C 0.786 175.411 174.600 0.041 0.000 1.155 321 S CA -0.925 57.279 58.200 0.007 0.000 0.827 321 S CB 0.550 63.622 63.200 -0.213 0.000 1.130 321 S HN 0.390 nan 8.310 nan 0.000 0.467 322 Y N 0.849 121.341 120.300 0.319 0.000 2.446 322 Y HA 0.025 4.575 4.550 -0.001 0.000 0.287 322 Y C 1.845 177.854 175.900 0.182 0.000 1.159 322 Y CA 1.173 59.432 58.100 0.264 0.000 1.297 322 Y CB -0.614 37.967 38.460 0.201 0.000 0.974 322 Y HN 0.590 nan 8.280 nan 0.000 0.557 323 R N 0.788 121.067 120.500 -0.369 0.000 2.236 323 R HA 0.017 4.357 4.340 -0.001 0.000 0.208 323 R C 0.155 176.486 176.300 0.051 0.000 1.036 323 R CA 0.466 56.490 56.100 -0.127 0.000 1.001 323 R CB -0.086 30.056 30.300 -0.264 0.000 0.896 323 R HN 0.377 nan 8.270 nan 0.000 0.464 324 E N 0.934 121.135 120.200 0.001 0.000 2.343 324 E HA 0.094 4.443 4.350 -0.001 0.000 0.269 324 E C -0.137 176.571 176.600 0.181 0.000 1.047 324 E CA -0.032 56.359 56.400 -0.016 0.000 0.874 324 E CB 0.943 30.600 29.700 -0.072 0.000 1.033 324 E HN 0.179 nan 8.360 nan 0.000 0.409 325 W N 1.445 122.804 121.300 0.098 0.000 3.074 325 W HA 0.683 5.343 4.660 -0.000 0.000 0.332 325 W C -1.412 174.884 176.519 -0.371 0.000 1.253 325 W CA -0.946 56.356 57.345 -0.070 0.000 1.180 325 W CB 0.693 30.058 29.460 -0.158 0.000 1.445 325 W HN 0.422 nan 8.180 nan 0.000 0.573 326 I N 2.115 122.549 120.570 -0.227 0.000 2.730 326 I HA 0.400 4.570 4.170 -0.001 0.000 0.298 326 I C -0.832 175.227 176.117 -0.096 0.000 1.089 326 I CA -0.555 60.464 61.300 -0.469 0.000 1.041 326 I CB 2.421 39.717 38.000 -1.173 0.000 1.235 326 I HN 0.615 nan 8.210 nan 0.000 0.423 327 Q N 5.622 125.467 119.800 0.074 0.000 2.565 327 Q HA 0.707 5.046 4.340 -0.001 0.000 0.294 327 Q C -2.175 173.956 176.000 0.219 0.000 1.005 327 Q CA -0.850 55.030 55.803 0.128 0.000 0.771 327 Q CB 2.715 31.578 28.738 0.208 0.000 1.486 327 Q HN 0.481 nan 8.270 nan 0.000 0.422 328 V N 1.240 121.284 119.914 0.217 0.000 2.638 328 V HA 0.353 4.473 4.120 -0.001 0.000 0.306 328 V C -1.771 174.299 176.094 -0.041 0.000 1.052 328 V CA -0.509 61.876 62.300 0.141 0.000 0.885 328 V CB 1.963 33.903 31.823 0.195 0.000 0.999 328 V HN 0.927 nan 8.190 nan 0.000 0.424 329 D N 5.195 125.460 120.400 -0.225 0.000 2.380 329 D HA 0.262 4.902 4.640 -0.001 0.000 0.230 329 D C 0.967 177.015 176.300 -0.419 0.000 1.154 329 D CA -0.046 53.511 54.000 -0.738 0.000 0.859 329 D CB 1.207 41.582 40.800 -0.709 0.000 1.045 329 D HN 0.544 nan 8.370 nan 0.000 0.495 330 L N 3.190 124.187 121.223 -0.377 0.000 2.465 330 L HA 0.115 4.455 4.340 -0.001 0.000 0.224 330 L C 2.030 178.788 176.870 -0.187 0.000 1.145 330 L CA 0.689 55.410 54.840 -0.198 0.000 0.834 330 L CB -0.315 41.668 42.059 -0.126 0.000 0.944 330 L HN 0.772 nan 8.230 nan 0.000 0.451 331 G N -0.101 108.544 108.800 -0.257 0.000 2.383 331 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.229 331 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.229 331 G C 0.200 175.024 174.900 -0.126 0.000 1.089 331 G CA 0.163 45.159 45.100 -0.173 0.000 0.640 331 G HN 0.205 nan 8.290 nan 0.000 0.510 332 L N 0.061 121.215 121.223 -0.114 0.000 2.341 332 L HA 0.641 4.981 4.340 -0.001 0.000 0.254 332 L C 0.292 177.110 176.870 -0.085 0.000 1.040 332 L CA -1.339 53.451 54.840 -0.084 0.000 0.837 332 L CB 1.850 43.868 42.059 -0.068 0.000 1.425 332 L HN 0.047 nan 8.230 nan 0.000 0.414 333 L N 2.499 123.675 121.223 -0.079 0.000 2.477 333 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 333 L C -0.118 176.684 176.870 -0.113 0.000 1.157 333 L CA -0.057 54.727 54.840 -0.094 0.000 0.889 333 L CB -0.081 41.915 42.059 -0.105 0.000 1.158 333 L HN 0.438 nan 8.230 nan 0.000 0.473 334 R N 2.483 122.925 120.500 -0.098 0.000 2.912 334 R HA 0.510 4.850 4.340 -0.001 0.000 0.262 334 R C -0.999 175.255 176.300 -0.076 0.000 1.057 334 R CA -1.075 54.985 56.100 -0.066 0.000 0.981 334 R CB 1.136 31.445 30.300 0.015 0.000 1.201 334 R HN 0.156 nan 8.270 nan 0.000 0.484 335 F N 0.299 120.305 119.950 0.092 0.000 2.427 335 F HA 0.312 4.839 4.527 0.000 0.000 0.352 335 F C 0.399 176.245 175.800 0.076 0.000 1.100 335 F CA -0.267 57.795 58.000 0.104 0.000 1.191 335 F CB 1.027 40.116 39.000 0.148 0.000 1.128 335 F HN -0.104 nan 8.300 nan 0.000 0.533 336 V N 2.714 122.795 119.914 0.279 0.000 2.540 336 V HA 0.388 4.508 4.120 -0.001 0.000 0.302 336 V C 0.245 176.319 176.094 -0.033 0.000 1.035 336 V CA -0.384 61.983 62.300 0.111 0.000 0.873 336 V CB 1.787 33.704 31.823 0.158 0.000 0.992 336 V HN 0.906 nan 8.190 nan 0.000 0.428 337 T N 0.082 114.462 114.554 -0.290 0.000 2.986 337 T HA 0.694 5.044 4.350 -0.001 0.000 0.264 337 T C 0.199 174.524 174.700 -0.625 0.000 0.964 337 T CA 0.533 62.431 62.100 -0.336 0.000 0.895 337 T CB 0.783 69.584 68.868 -0.112 0.000 1.163 337 T HN 1.218 nan 8.240 nan 0.000 0.517 338 A N 0.219 122.619 122.820 -0.700 0.000 2.601 338 A HA 0.732 5.052 4.320 -0.001 0.000 0.291 338 A C -1.883 175.645 177.584 -0.094 0.000 1.075 338 A CA -0.689 51.123 52.037 -0.375 0.000 0.671 338 A CB 1.560 20.493 19.000 -0.112 0.000 1.277 338 A HN 0.349 nan 8.150 nan 0.000 0.417 339 V N 0.361 120.361 119.914 0.144 0.000 2.638 339 V HA 0.738 4.857 4.120 -0.001 0.000 0.306 339 V C 0.552 176.875 176.094 0.382 0.000 1.052 339 V CA 0.065 62.532 62.300 0.278 0.000 0.885 339 V CB 2.075 34.029 31.823 0.218 0.000 0.999 339 V HN 1.517 nan 8.190 nan 0.000 0.424 340 G N 1.971 111.059 108.800 0.480 0.000 2.379 340 G HA2 0.705 4.665 3.960 -0.001 0.000 0.327 340 G HA3 0.705 4.665 3.960 -0.001 0.000 0.327 340 G C -0.328 174.749 174.900 0.296 0.000 1.145 340 G CA -0.249 45.106 45.100 0.425 0.000 0.905 340 G HN 0.827 nan 8.290 nan 0.000 0.466 341 T N -0.574 114.130 114.554 0.250 0.000 2.900 341 T HA 0.733 5.082 4.350 -0.001 0.000 0.295 341 T C -0.567 174.253 174.700 0.200 0.000 1.044 341 T CA -0.775 61.452 62.100 0.212 0.000 0.995 341 T CB 2.396 71.352 68.868 0.146 0.000 1.072 341 T HN 0.503 nan 8.240 nan 0.000 0.473 342 Q N 0.286 120.206 119.800 0.200 0.000 2.458 342 Q HA 0.689 5.028 4.340 -0.001 0.000 0.282 342 Q C 0.403 176.542 176.000 0.232 0.000 1.106 342 Q CA -1.238 54.677 55.803 0.186 0.000 0.814 342 Q CB 2.333 31.167 28.738 0.160 0.000 1.425 342 Q HN 0.983 nan 8.270 nan 0.000 0.437 343 G N -0.053 108.896 108.800 0.248 0.000 2.714 343 G HA2 0.780 4.740 3.960 -0.001 0.000 0.197 343 G HA3 0.780 4.740 3.960 -0.001 0.000 0.197 343 G C -1.143 173.931 174.900 0.290 0.000 1.449 343 G CA -0.013 45.282 45.100 0.325 0.000 1.065 343 G HN 0.661 nan 8.290 nan 0.000 0.575 344 A N -1.606 121.420 122.820 0.344 0.000 2.605 344 A HA 0.621 4.941 4.320 -0.001 0.000 0.294 344 A C -1.315 176.505 177.584 0.393 0.000 1.062 344 A CA -0.571 51.663 52.037 0.328 0.000 0.682 344 A CB 0.871 20.090 19.000 0.364 0.000 1.278 344 A HN 0.557 nan 8.150 nan 0.000 0.410 345 I N 1.301 122.054 120.570 0.304 0.000 2.412 345 I HA 0.395 4.564 4.170 -0.001 0.000 0.296 345 I C 0.781 177.100 176.117 0.338 0.000 0.987 345 I CA -0.628 60.854 61.300 0.303 0.000 1.180 345 I CB 2.056 40.162 38.000 0.176 0.000 1.340 345 I HN 0.637 nan 8.210 nan 0.000 0.455 346 S N 5.152 121.129 115.700 0.460 0.000 2.488 346 S HA 0.045 4.515 4.470 -0.001 0.000 0.278 346 S C 1.126 175.860 174.600 0.223 0.000 1.259 346 S CA -0.312 58.172 58.200 0.473 0.000 1.061 346 S CB 0.488 64.031 63.200 0.572 0.000 0.910 346 S HN 0.733 nan 8.310 nan 0.000 0.491 347 K N 3.937 124.397 120.400 0.099 0.000 2.063 347 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 347 K C 1.946 178.593 176.600 0.078 0.000 1.048 347 K CA 2.007 58.324 56.287 0.050 0.000 0.928 347 K CB -0.209 32.281 32.500 -0.018 0.000 0.713 347 K HN 0.845 nan 8.250 nan 0.000 0.442 348 E N -0.669 119.600 120.200 0.114 0.000 2.028 348 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 348 E C 1.475 178.141 176.600 0.110 0.000 0.988 348 E CA 1.845 58.311 56.400 0.110 0.000 0.799 348 E CB 0.063 29.847 29.700 0.141 0.000 0.755 348 E HN 0.552 nan 8.360 nan 0.000 0.447 349 T N -3.005 111.636 114.554 0.145 0.000 3.001 349 T HA 0.218 4.568 4.350 -0.001 0.000 0.251 349 T C 0.685 175.447 174.700 0.103 0.000 1.040 349 T CA 0.281 62.452 62.100 0.118 0.000 0.985 349 T CB 0.317 69.264 68.868 0.132 0.000 1.011 349 T HN 0.037 nan 8.240 nan 0.000 0.509 350 K N 0.372 120.847 120.400 0.125 0.000 3.472 350 K HA -0.131 4.189 4.320 -0.001 0.000 0.315 350 K C -0.089 176.561 176.600 0.084 0.000 1.320 350 K CA 0.863 57.210 56.287 0.100 0.000 0.962 350 K CB -1.887 30.651 32.500 0.063 0.000 1.251 350 K HN 0.573 nan 8.250 nan 0.000 0.443 351 K N 1.235 121.687 120.400 0.086 0.000 2.319 351 K HA 0.106 4.425 4.320 -0.001 0.000 0.265 351 K C -0.131 176.417 176.600 -0.087 0.000 1.000 351 K CA 0.248 56.499 56.287 -0.059 0.000 0.943 351 K CB 0.433 32.842 32.500 -0.151 0.000 0.950 351 K HN 0.024 nan 8.250 nan 0.000 0.485 352 K N 2.435 122.688 120.400 -0.245 0.000 2.206 352 K HA 0.306 4.625 4.320 -0.001 0.000 0.264 352 K C -1.185 175.222 176.600 -0.320 0.000 0.967 352 K CA -0.508 55.731 56.287 -0.080 0.000 0.844 352 K CB 0.939 33.476 32.500 0.061 0.000 1.099 352 K HN 0.373 nan 8.250 nan 0.000 0.441 353 Y N 1.861 122.252 120.300 0.152 0.000 2.477 353 Y HA 0.434 4.984 4.550 -0.001 0.000 0.347 353 Y C -0.758 175.277 175.900 0.226 0.000 0.981 353 Y CA -0.953 57.173 58.100 0.043 0.000 1.033 353 Y CB 1.731 40.167 38.460 -0.041 0.000 1.245 353 Y HN 0.546 nan 8.280 nan 0.000 0.455 354 Y N -1.322 119.126 120.300 0.247 0.000 2.573 354 Y HA 0.638 5.188 4.550 -0.001 0.000 0.328 354 Y C -2.083 173.975 175.900 0.264 0.000 1.170 354 Y CA -1.681 56.554 58.100 0.225 0.000 1.078 354 Y CB 0.129 38.701 38.460 0.187 0.000 1.341 354 Y HN 0.305 nan 8.280 nan 0.000 0.459 355 V N 3.657 123.831 119.914 0.433 0.000 2.498 355 V HA 0.261 4.380 4.120 -0.001 0.000 0.279 355 V C 0.545 176.930 176.094 0.485 0.000 1.048 355 V CA -0.472 62.090 62.300 0.438 0.000 0.967 355 V CB 1.422 33.478 31.823 0.388 0.000 0.988 355 V HN 0.938 nan 8.190 nan 0.000 0.473 356 K N 2.023 122.675 120.400 0.421 0.000 2.284 356 K HA 0.135 4.455 4.320 -0.001 0.000 0.198 356 K C 0.476 177.258 176.600 0.304 0.000 1.048 356 K CA 0.854 57.357 56.287 0.359 0.000 0.987 356 K CB 0.487 33.137 32.500 0.249 0.000 0.800 356 K HN 0.874 nan 8.250 nan 0.000 0.486 357 T N -1.506 113.244 114.554 0.326 0.000 2.942 357 T HA 0.474 4.824 4.350 -0.001 0.000 0.327 357 T C -1.213 173.716 174.700 0.381 0.000 1.360 357 T CA -1.045 61.208 62.100 0.255 0.000 1.055 357 T CB 1.189 70.129 68.868 0.121 0.000 1.261 357 T HN 0.189 nan 8.240 nan 0.000 0.485 358 Y N -0.974 119.485 120.300 0.265 0.000 2.638 358 Y HA 0.837 5.387 4.550 -0.001 0.000 0.335 358 Y C -1.143 174.951 175.900 0.323 0.000 1.155 358 Y CA -1.429 56.830 58.100 0.265 0.000 1.046 358 Y CB 1.314 39.907 38.460 0.221 0.000 1.303 358 Y HN 0.755 nan 8.280 nan 0.000 0.460 359 K N 1.829 122.472 120.400 0.405 0.000 2.166 359 K HA 0.682 5.001 4.320 -0.001 0.000 0.245 359 K C -1.390 175.418 176.600 0.347 0.000 0.967 359 K CA -0.976 55.517 56.287 0.344 0.000 0.863 359 K CB 1.849 34.473 32.500 0.207 0.000 1.107 359 K HN 0.527 nan 8.250 nan 0.000 0.436 360 I N 1.885 122.619 120.570 0.273 0.000 2.498 360 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 360 I C -0.907 175.252 176.117 0.069 0.000 1.032 360 I CA -0.723 60.640 61.300 0.105 0.000 1.073 360 I CB 1.851 39.792 38.000 -0.097 0.000 1.251 360 I HN 0.547 nan 8.210 nan 0.000 0.426 361 D N 4.767 125.194 120.400 0.044 0.000 2.269 361 D HA 0.659 5.298 4.640 -0.001 0.000 0.244 361 D C -0.415 176.068 176.300 0.305 0.000 0.992 361 D CA -0.140 53.937 54.000 0.128 0.000 0.894 361 D CB 2.800 43.618 40.800 0.030 0.000 1.248 361 D HN 0.293 nan 8.370 nan 0.000 0.468 362 V N -1.740 118.375 119.914 0.335 0.000 2.876 362 V HA 0.909 5.028 4.120 -0.001 0.000 0.312 362 V C -0.466 175.653 176.094 0.043 0.000 1.085 362 V CA -0.672 61.777 62.300 0.249 0.000 0.945 362 V CB 1.949 33.843 31.823 0.119 0.000 1.017 362 V HN 0.476 nan 8.190 nan 0.000 0.428 363 S N 0.980 116.552 115.700 -0.213 0.000 2.536 363 S HA 0.508 4.978 4.470 -0.001 0.000 0.271 363 S C 0.793 175.233 174.600 -0.267 0.000 1.134 363 S CA 0.131 58.011 58.200 -0.534 0.000 0.897 363 S CB 2.104 64.411 63.200 -1.489 0.000 1.094 363 S HN 1.832 nan 8.310 nan 0.000 0.473 364 S N 2.822 118.367 115.700 -0.259 0.000 2.489 364 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 364 S C 0.849 175.401 174.600 -0.080 0.000 0.995 364 S CA 1.196 59.317 58.200 -0.131 0.000 0.934 364 S CB -0.529 62.581 63.200 -0.150 0.000 0.771 364 S HN 0.865 nan 8.310 nan 0.000 0.522 365 N N -0.848 117.695 118.700 -0.262 0.000 2.082 365 N HA 0.285 5.025 4.740 -0.001 0.000 0.228 365 N C 1.103 176.158 175.510 -0.758 0.000 1.341 365 N CA 0.439 53.325 53.050 -0.274 0.000 0.873 365 N CB -0.027 38.321 38.487 -0.232 0.000 1.137 365 N HN 0.471 nan 8.380 nan 0.000 0.505 366 G N 0.216 108.094 108.800 -1.536 0.000 2.225 366 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.254 366 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.254 366 G C 0.780 175.105 174.900 -0.958 0.000 0.988 366 G CA 0.692 44.627 45.100 -1.942 0.000 0.625 366 G HN 0.373 nan 8.290 nan 0.000 0.527 367 E N 0.268 120.034 120.200 -0.723 0.000 2.175 367 E HA 0.083 4.432 4.350 -0.001 0.000 0.195 367 E C -0.211 176.187 176.600 -0.337 0.000 0.934 367 E CA 0.272 56.464 56.400 -0.346 0.000 0.870 367 E CB 0.177 29.756 29.700 -0.202 0.000 0.838 367 E HN 0.452 nan 8.360 nan 0.000 0.474 368 D N 0.969 121.099 120.400 -0.451 0.000 2.441 368 D HA 0.156 4.795 4.640 -0.001 0.000 0.221 368 D C -0.796 175.242 176.300 -0.437 0.000 1.156 368 D CA -0.017 53.832 54.000 -0.253 0.000 0.896 368 D CB -0.097 40.598 40.800 -0.174 0.000 1.028 368 D HN -0.015 nan 8.370 nan 0.000 0.509 369 W N 2.405 123.645 121.300 -0.099 0.000 2.496 369 W HA 0.457 5.118 4.660 0.001 0.000 0.327 369 W C 0.089 176.560 176.519 -0.080 0.000 1.086 369 W CA -0.764 56.511 57.345 -0.116 0.000 1.222 369 W CB 1.457 30.842 29.460 -0.125 0.000 1.304 369 W HN 0.069 nan 8.180 nan 0.000 0.547 370 I N 2.552 123.229 120.570 0.178 0.000 2.533 370 I HA 0.229 4.399 4.170 -0.001 0.000 0.290 370 I C -0.033 176.147 176.117 0.105 0.000 1.056 370 I CA -0.948 60.406 61.300 0.090 0.000 1.057 370 I CB 1.395 39.385 38.000 -0.018 0.000 1.240 370 I HN 0.279 nan 8.210 nan 0.000 0.423 371 T N 6.386 120.987 114.554 0.079 0.000 2.869 371 T HA 0.482 4.832 4.350 -0.001 0.000 0.295 371 T C 0.646 175.367 174.700 0.035 0.000 0.987 371 T CA -0.283 61.853 62.100 0.060 0.000 1.109 371 T CB 0.808 69.707 68.868 0.051 0.000 0.932 371 T HN 0.253 nan 8.240 nan 0.000 0.518 372 I N 3.886 124.474 120.570 0.029 0.000 2.505 372 I HA 0.167 4.336 4.170 -0.001 0.000 0.287 372 I C 0.690 176.802 176.117 -0.008 0.000 1.104 372 I CA 0.216 61.514 61.300 -0.003 0.000 1.387 372 I CB 0.145 38.129 38.000 -0.027 0.000 1.404 372 I HN 0.383 nan 8.210 nan 0.000 0.528 373 K N 6.009 126.397 120.400 -0.020 0.000 2.318 373 K HA 0.481 4.800 4.320 -0.001 0.000 0.249 373 K C -0.784 175.790 176.600 -0.042 0.000 0.942 373 K CA -0.830 55.437 56.287 -0.033 0.000 0.808 373 K CB 2.275 34.770 32.500 -0.008 0.000 1.189 373 K HN 0.447 nan 8.250 nan 0.000 0.428 374 E N 1.047 121.210 120.200 -0.061 0.000 2.063 374 E HA 0.185 4.535 4.350 -0.001 0.000 0.265 374 E C -0.428 176.155 176.600 -0.028 0.000 0.919 374 E CA -0.418 55.954 56.400 -0.046 0.000 0.756 374 E CB 1.067 30.725 29.700 -0.070 0.000 1.120 374 E HN 0.847 nan 8.360 nan 0.000 0.414 375 G N 4.244 113.039 108.800 -0.008 0.000 2.342 375 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 375 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 375 G C 0.324 175.223 174.900 -0.002 0.000 0.922 375 G CA 0.888 45.989 45.100 0.001 0.000 1.342 375 G HN 1.059 nan 8.290 nan 0.000 0.430 376 N N -1.807 116.896 118.700 0.005 0.000 2.863 376 N HA -0.226 4.514 4.740 -0.001 0.000 0.245 376 N C 0.463 175.971 175.510 -0.004 0.000 1.001 376 N CA 1.883 54.937 53.050 0.006 0.000 0.901 376 N CB -0.419 38.074 38.487 0.009 0.000 1.124 376 N HN 1.085 nan 8.380 nan 0.000 0.582 377 K N -0.695 119.695 120.400 -0.016 0.000 2.427 377 K HA 0.594 4.913 4.320 -0.001 0.000 0.252 377 K C -3.303 173.275 176.600 -0.038 0.000 0.931 377 K CA -2.043 54.229 56.287 -0.026 0.000 0.793 377 K CB 2.395 34.874 32.500 -0.035 0.000 1.211 377 K HN -0.280 nan 8.250 nan 0.000 0.426 378 P HA -0.029 nan 4.420 nan 0.000 0.268 378 P C -0.310 176.935 177.300 -0.093 0.000 1.204 378 P CA -0.468 62.612 63.100 -0.033 0.000 0.768 378 P CB 0.529 32.230 31.700 0.002 0.000 0.842 379 V N 5.045 124.862 119.914 -0.163 0.000 2.485 379 V HA -0.054 4.066 4.120 -0.001 0.000 0.287 379 V C 0.820 176.688 176.094 -0.377 0.000 1.022 379 V CA 0.371 62.434 62.300 -0.395 0.000 1.067 379 V CB -0.485 30.884 31.823 -0.757 0.000 0.967 379 V HN 0.365 nan 8.190 nan 0.000 0.479 380 L N 6.821 127.856 121.223 -0.314 0.000 2.302 380 L HA 0.396 4.735 4.340 -0.001 0.000 0.285 380 L C -0.190 176.494 176.870 -0.309 0.000 1.090 380 L CA -0.056 54.663 54.840 -0.201 0.000 0.866 380 L CB -0.046 41.952 42.059 -0.103 0.000 1.244 380 L HN 0.468 nan 8.230 nan 0.000 0.435 381 F N 1.329 121.080 119.950 -0.331 0.000 2.484 381 F HA 0.138 4.664 4.527 -0.001 0.000 0.360 381 F C 0.874 176.457 175.800 -0.361 0.000 1.101 381 F CA -0.269 57.472 58.000 -0.433 0.000 1.251 381 F CB 0.520 39.014 39.000 -0.845 0.000 1.132 381 F HN 0.408 nan 8.300 nan 0.000 0.570 382 Q N 2.367 122.186 119.800 0.032 0.000 2.297 382 Q HA 0.421 4.760 4.340 -0.001 0.000 0.267 382 Q C 0.103 176.232 176.000 0.214 0.000 1.006 382 Q CA 0.179 56.041 55.803 0.098 0.000 0.896 382 Q CB 1.135 29.931 28.738 0.096 0.000 1.186 382 Q HN 0.784 nan 8.270 nan 0.000 0.392 383 G N 3.420 112.390 108.800 0.283 0.000 3.194 383 G HA2 0.325 4.284 3.960 -0.001 0.000 0.160 383 G HA3 0.325 4.284 3.960 -0.001 0.000 0.160 383 G C -0.754 174.306 174.900 0.266 0.000 1.267 383 G CA -0.781 44.559 45.100 0.400 0.000 0.962 383 G HN 0.681 nan 8.290 nan 0.000 0.612 384 N N -0.857 118.007 118.700 0.273 0.000 2.482 384 N HA 0.480 5.220 4.740 -0.001 0.000 0.279 384 N C 0.452 175.974 175.510 0.019 0.000 1.182 384 N CA 0.064 53.183 53.050 0.114 0.000 0.969 384 N CB 1.767 40.304 38.487 0.085 0.000 1.201 384 N HN 0.506 nan 8.380 nan 0.000 0.523 385 T N -3.511 110.894 114.554 -0.248 0.000 3.111 385 T HA 0.274 4.624 4.350 -0.001 0.000 0.284 385 T C -0.359 173.911 174.700 -0.716 0.000 0.983 385 T CA -0.348 61.577 62.100 -0.292 0.000 0.900 385 T CB -0.675 68.153 68.868 -0.066 0.000 1.132 385 T HN 0.689 nan 8.240 nan 0.000 0.531 386 N N -0.326 117.738 118.700 -1.060 0.000 3.020 386 N HA 0.444 5.184 4.740 -0.001 0.000 0.248 386 N C -3.007 172.168 175.510 -0.558 0.000 1.480 386 N CA -1.694 50.894 53.050 -0.770 0.000 0.874 386 N CB 0.680 39.014 38.487 -0.256 0.000 1.433 386 N HN -0.212 nan 8.380 nan 0.000 0.530 387 P HA 0.064 nan 4.420 nan 0.000 0.245 387 P C 0.396 177.755 177.300 0.098 0.000 1.206 387 P CA 0.929 64.111 63.100 0.137 0.000 0.781 387 P CB 0.170 32.007 31.700 0.229 0.000 0.994 388 T N -5.738 108.838 114.554 0.036 0.000 2.999 388 T HA 0.136 4.486 4.350 -0.001 0.000 0.247 388 T C 0.628 175.353 174.700 0.041 0.000 1.012 388 T CA -0.039 62.090 62.100 0.049 0.000 1.048 388 T CB -0.394 68.496 68.868 0.036 0.000 1.020 388 T HN -0.153 nan 8.240 nan 0.000 0.478 389 D N 1.786 122.197 120.400 0.018 0.000 2.313 389 D HA 0.458 5.098 4.640 -0.001 0.000 0.247 389 D C -0.397 175.936 176.300 0.054 0.000 1.094 389 D CA -0.369 53.647 54.000 0.026 0.000 0.925 389 D CB 1.895 42.698 40.800 0.005 0.000 1.188 389 D HN 0.076 nan 8.370 nan 0.000 0.430 390 V N 1.807 121.760 119.914 0.065 0.000 2.432 390 V HA 0.232 4.352 4.120 -0.001 0.000 0.275 390 V C 0.232 176.383 176.094 0.095 0.000 1.043 390 V CA -0.575 61.783 62.300 0.097 0.000 0.925 390 V CB 1.533 33.420 31.823 0.107 0.000 0.985 390 V HN 0.209 nan 8.190 nan 0.000 0.466 391 V N 5.980 125.972 119.914 0.130 0.000 2.378 391 V HA 0.382 4.502 4.120 -0.001 0.000 0.288 391 V C -0.098 176.098 176.094 0.171 0.000 1.016 391 V CA -0.597 61.783 62.300 0.133 0.000 0.840 391 V CB 1.816 33.730 31.823 0.152 0.000 0.994 391 V HN 0.616 nan 8.190 nan 0.000 0.431 392 V N 4.072 124.053 119.914 0.111 0.000 2.465 392 V HA 0.763 4.882 4.120 -0.001 0.000 0.279 392 V C 0.520 176.695 176.094 0.134 0.000 1.045 392 V CA -0.288 62.069 62.300 0.094 0.000 0.938 392 V CB 1.509 33.271 31.823 -0.102 0.000 0.986 392 V HN 0.971 nan 8.190 nan 0.000 0.467 393 A N 4.943 127.895 122.820 0.220 0.000 2.319 393 A HA 0.789 5.108 4.320 -0.001 0.000 0.310 393 A C -0.673 177.100 177.584 0.315 0.000 1.152 393 A CA -0.513 51.700 52.037 0.293 0.000 0.783 393 A CB 1.292 20.546 19.000 0.425 0.000 1.184 393 A HN 0.625 nan 8.150 nan 0.000 0.474 394 V N 3.073 123.153 119.914 0.278 0.000 2.567 394 V HA 0.351 4.470 4.120 -0.001 0.000 0.289 394 V C -0.142 176.269 176.094 0.528 0.000 1.049 394 V CA -0.566 61.883 62.300 0.249 0.000 0.969 394 V CB 0.762 32.654 31.823 0.115 0.000 0.995 394 V HN 0.686 nan 8.190 nan 0.000 0.471 395 F N 4.599 124.720 119.950 0.285 0.000 2.518 395 F HA 0.270 4.797 4.527 -0.001 0.000 0.359 395 F C -0.794 175.118 175.800 0.186 0.000 1.118 395 F CA -2.357 55.842 58.000 0.332 0.000 1.287 395 F CB -0.104 39.040 39.000 0.240 0.000 1.132 395 F HN 0.387 nan 8.300 nan 0.000 0.587 396 P HA -0.174 nan 4.420 nan 0.000 0.216 396 P C -0.505 176.893 177.300 0.163 0.000 1.154 396 P CA 2.049 65.242 63.100 0.155 0.000 0.865 396 P CB 0.244 31.991 31.700 0.077 0.000 0.789 397 K N -2.188 118.341 120.400 0.215 0.000 2.498 397 K HA 0.395 4.715 4.320 -0.001 0.000 0.254 397 K C -2.836 173.921 176.600 0.261 0.000 0.933 397 K CA -2.430 53.968 56.287 0.185 0.000 0.806 397 K CB 1.853 34.436 32.500 0.138 0.000 1.301 397 K HN -0.276 nan 8.250 nan 0.000 0.432 398 P HA 0.024 nan 4.420 nan 0.000 0.265 398 P C -1.022 176.457 177.300 0.297 0.000 1.187 398 P CA 0.225 63.459 63.100 0.224 0.000 0.766 398 P CB 0.464 32.224 31.700 0.099 0.000 0.820 399 L N 2.620 124.066 121.223 0.372 0.000 2.341 399 L HA 0.549 4.888 4.340 -0.001 0.000 0.267 399 L C 0.094 177.136 176.870 0.286 0.000 1.009 399 L CA -1.017 54.010 54.840 0.311 0.000 0.819 399 L CB 1.675 43.917 42.059 0.306 0.000 1.323 399 L HN 0.205 nan 8.230 nan 0.000 0.425 400 I N 1.020 121.680 120.570 0.150 0.000 2.315 400 I HA 0.470 4.640 4.170 -0.001 0.000 0.291 400 I C -0.054 176.068 176.117 0.008 0.000 1.006 400 I CA 0.182 61.483 61.300 0.002 0.000 1.265 400 I CB 1.713 39.649 38.000 -0.106 0.000 1.387 400 I HN 0.574 nan 8.210 nan 0.000 0.475 401 T N 4.739 119.298 114.554 0.007 0.000 2.786 401 T HA 0.299 4.649 4.350 -0.001 0.000 0.316 401 T C 0.210 174.910 174.700 0.001 0.000 1.503 401 T CA -0.534 61.575 62.100 0.015 0.000 1.019 401 T CB 1.872 70.787 68.868 0.079 0.000 1.415 401 T HN 0.713 nan 8.240 nan 0.000 0.496 402 R N 0.657 121.162 120.500 0.009 0.000 2.191 402 R HA 0.409 4.748 4.340 -0.001 0.000 0.196 402 R C -0.476 175.735 176.300 -0.148 0.000 0.991 402 R CA 0.321 56.387 56.100 -0.057 0.000 1.075 402 R CB 0.349 30.643 30.300 -0.011 0.000 1.040 402 R HN 0.455 nan 8.270 nan 0.000 0.526 403 F N 0.621 120.524 119.950 -0.078 0.000 2.469 403 F HA 0.459 4.985 4.527 -0.001 0.000 0.332 403 F C -0.659 175.209 175.800 0.113 0.000 1.103 403 F CA -0.824 57.169 58.000 -0.011 0.000 0.979 403 F CB 2.289 41.174 39.000 -0.192 0.000 1.137 403 F HN -0.336 nan 8.300 nan 0.000 0.463 404 V N 4.018 124.127 119.914 0.324 0.000 2.525 404 V HA 0.512 4.631 4.120 -0.001 0.000 0.299 404 V C -0.623 175.592 176.094 0.203 0.000 1.034 404 V CA -0.904 61.563 62.300 0.278 0.000 0.863 404 V CB 1.916 33.854 31.823 0.192 0.000 0.999 404 V HN 0.692 nan 8.190 nan 0.000 0.423 405 R N 4.657 125.241 120.500 0.140 0.000 2.437 405 R HA 0.690 5.030 4.340 -0.001 0.000 0.310 405 R C -1.317 174.913 176.300 -0.117 0.000 0.955 405 R CA -0.596 55.445 56.100 -0.098 0.000 0.851 405 R CB 1.357 31.352 30.300 -0.509 0.000 1.161 405 R HN 0.705 nan 8.270 nan 0.000 0.446 406 I N 4.442 124.910 120.570 -0.170 0.000 2.336 406 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 406 I C -0.222 175.905 176.117 0.017 0.000 0.991 406 I CA -0.525 60.686 61.300 -0.149 0.000 1.227 406 I CB 1.683 39.411 38.000 -0.452 0.000 1.366 406 I HN 0.434 nan 8.210 nan 0.000 0.466 407 K N 7.308 127.799 120.400 0.152 0.000 2.530 407 K HA 0.376 4.696 4.320 -0.001 0.000 0.230 407 K C -2.587 174.211 176.600 0.331 0.000 1.002 407 K CA -1.671 54.755 56.287 0.233 0.000 1.014 407 K CB 1.085 33.698 32.500 0.188 0.000 1.286 407 K HN 0.186 nan 8.250 nan 0.000 0.480 408 P HA -0.127 nan 4.420 nan 0.000 0.264 408 P C -0.207 177.422 177.300 0.548 0.000 1.183 408 P CA 0.347 63.716 63.100 0.448 0.000 0.763 408 P CB 1.199 33.098 31.700 0.331 0.000 0.807 409 A N 2.777 125.902 122.820 0.509 0.000 1.988 409 A HA 0.265 4.585 4.320 -0.001 0.000 0.201 409 A C 0.737 178.396 177.584 0.126 0.000 1.410 409 A CA 1.229 53.469 52.037 0.339 0.000 0.832 409 A CB -0.334 18.791 19.000 0.209 0.000 0.981 409 A HN 0.537 nan 8.150 nan 0.000 0.492 410 T N -3.471 111.154 114.554 0.118 0.000 2.906 410 T HA 0.629 4.979 4.350 -0.001 0.000 0.295 410 T C -0.947 173.824 174.700 0.119 0.000 1.075 410 T CA -0.396 61.569 62.100 -0.225 0.000 1.005 410 T CB 1.543 70.305 68.868 -0.177 0.000 1.136 410 T HN 1.080 nan 8.240 nan 0.000 0.498 411 W N -0.293 121.025 121.300 0.029 0.000 3.066 411 W HA 0.767 5.426 4.660 -0.001 0.000 0.330 411 W C -1.492 174.929 176.519 -0.164 0.000 1.253 411 W CA -0.980 56.343 57.345 -0.038 0.000 1.187 411 W CB 0.865 30.310 29.460 -0.025 0.000 1.434 411 W HN 0.781 nan 8.180 nan 0.000 0.572 412 E N 0.943 121.046 120.200 -0.161 0.000 2.133 412 E HA 0.569 4.919 4.350 -0.001 0.000 0.274 412 E C 0.474 176.954 176.600 -0.201 0.000 0.930 412 E CA 0.547 56.731 56.400 -0.359 0.000 0.770 412 E CB 1.348 30.473 29.700 -0.958 0.000 1.104 412 E HN 0.649 nan 8.360 nan 0.000 0.403 413 T N 1.687 116.202 114.554 -0.065 0.000 12.518 413 T HA -0.175 4.175 4.350 -0.001 0.000 0.408 413 T C 0.523 175.308 174.700 0.141 0.000 1.526 413 T CA 1.166 63.220 62.100 -0.076 0.000 2.493 413 T CB -1.592 67.010 68.868 -0.443 0.000 2.732 413 T HN 1.040 nan 8.240 nan 0.000 0.713 414 G N -0.426 108.522 108.800 0.247 0.000 2.356 414 G HA2 0.528 4.488 3.960 -0.001 0.000 0.294 414 G HA3 0.528 4.488 3.960 -0.001 0.000 0.294 414 G C -1.618 173.101 174.900 -0.301 0.000 1.423 414 G CA -0.796 44.285 45.100 -0.032 0.000 0.806 414 G HN 0.540 nan 8.290 nan 0.000 0.527 415 I N 1.655 121.747 120.570 -0.796 0.000 2.505 415 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 415 I C 0.513 176.310 176.117 -0.533 0.000 1.104 415 I CA 0.410 61.304 61.300 -0.676 0.000 1.387 415 I CB 1.117 38.586 38.000 -0.885 0.000 1.404 415 I HN 0.282 nan 8.210 nan 0.000 0.528 416 S N 7.924 123.499 115.700 -0.207 0.000 2.548 416 S HA 0.766 5.236 4.470 -0.001 0.000 0.276 416 S C -0.723 173.969 174.600 0.154 0.000 1.129 416 S CA -0.697 57.445 58.200 -0.096 0.000 0.931 416 S CB 1.083 64.277 63.200 -0.010 0.000 1.068 416 S HN 0.501 nan 8.310 nan 0.000 0.480 417 M N 3.523 123.284 119.600 0.269 0.000 2.433 417 M HA 0.532 5.012 4.480 -0.001 0.000 0.290 417 M C -0.962 175.560 176.300 0.370 0.000 1.173 417 M CA -0.595 54.915 55.300 0.350 0.000 0.905 417 M CB 2.749 35.592 32.600 0.405 0.000 1.692 417 M HN 0.502 nan 8.290 nan 0.000 0.462 418 R N 1.696 122.378 120.500 0.304 0.000 2.750 418 R HA 0.880 5.220 4.340 -0.001 0.000 0.281 418 R C -1.427 175.042 176.300 0.282 0.000 0.972 418 R CA -0.613 55.633 56.100 0.243 0.000 0.912 418 R CB 2.404 32.806 30.300 0.169 0.000 1.187 418 R HN 0.662 nan 8.270 nan 0.000 0.464 419 F N -1.164 118.805 119.950 0.033 0.000 2.711 419 F HA 0.729 5.255 4.527 -0.001 0.000 0.313 419 F C -1.236 174.537 175.800 -0.044 0.000 1.141 419 F CA -1.101 56.897 58.000 -0.002 0.000 0.941 419 F CB 1.856 40.827 39.000 -0.049 0.000 1.349 419 F HN 0.357 nan 8.300 nan 0.000 0.464 420 E N 0.690 120.951 120.200 0.102 0.000 2.367 420 E HA 0.726 5.076 4.350 -0.001 0.000 0.273 420 E C -2.128 174.393 176.600 -0.131 0.000 0.903 420 E CA -0.830 55.461 56.400 -0.181 0.000 0.764 420 E CB 2.503 31.992 29.700 -0.351 0.000 1.252 420 E HN 0.697 nan 8.360 nan 0.000 0.446 421 V N 3.551 123.299 119.914 -0.276 0.000 2.555 421 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 421 V C -1.048 174.793 176.094 -0.421 0.000 1.038 421 V CA -0.648 61.545 62.300 -0.177 0.000 0.887 421 V CB 1.079 32.916 31.823 0.023 0.000 0.991 421 V HN 0.613 nan 8.190 nan 0.000 0.434 422 Y N 2.151 122.426 120.300 -0.041 0.000 2.429 422 Y HA 0.890 5.440 4.550 -0.001 0.000 0.342 422 Y C 0.719 176.571 175.900 -0.081 0.000 1.004 422 Y CA 0.101 58.166 58.100 -0.059 0.000 1.075 422 Y CB 2.384 40.797 38.460 -0.077 0.000 1.214 422 Y HN 0.894 nan 8.280 nan 0.000 0.455 423 G N -0.199 108.671 108.800 0.117 0.000 2.435 423 G HA2 0.477 4.437 3.960 -0.001 0.000 0.228 423 G HA3 0.477 4.437 3.960 -0.001 0.000 0.228 423 G C -1.434 173.555 174.900 0.149 0.000 1.198 423 G CA -0.176 44.991 45.100 0.110 0.000 0.948 423 G HN 1.182 nan 8.290 nan 0.000 0.487 424 c N -1.669 117.081 118.600 0.250 0.000 3.306 424 c HA 0.832 5.402 4.570 -0.001 0.000 0.335 424 c C -0.686 173.599 174.090 0.326 0.000 1.382 424 c CA -1.327 55.193 56.329 0.317 0.000 1.254 424 c CB 0.961 43.742 42.510 0.451 0.000 1.555 424 c HN 0.957 nan 8.230 nan 0.000 0.463 425 K N 0.787 121.335 120.400 0.247 0.000 2.185 425 K HA 0.441 4.761 4.320 -0.001 0.000 0.271 425 K C 0.878 177.654 176.600 0.294 0.000 1.013 425 K CA -0.394 55.999 56.287 0.177 0.000 0.943 425 K CB 1.166 33.713 32.500 0.079 0.000 0.998 425 K HN 0.609 nan 8.250 nan 0.000 0.468 426 I N 1.301 121.989 120.570 0.196 0.000 2.454 426 I HA -0.258 3.912 4.170 -0.001 0.000 0.254 426 I C 1.983 178.278 176.117 0.296 0.000 1.156 426 I CA 1.413 62.879 61.300 0.277 0.000 1.433 426 I CB -0.439 37.537 38.000 -0.039 0.000 1.082 426 I HN 0.749 nan 8.210 nan 0.000 0.432 427 T N -3.524 111.118 114.554 0.146 0.000 3.148 427 T HA 0.004 4.353 4.350 -0.001 0.000 0.253 427 T C 1.220 175.934 174.700 0.023 0.000 1.134 427 T CA 0.195 62.347 62.100 0.087 0.000 1.051 427 T CB -0.249 68.639 68.868 0.032 0.000 0.959 427 T HN 0.153 nan 8.240 nan 0.000 0.525 428 D N 0.767 121.162 120.400 -0.009 0.000 2.263 428 D HA 0.014 4.653 4.640 -0.001 0.000 0.208 428 D C -0.200 175.839 176.300 -0.435 0.000 0.971 428 D CA 0.779 54.613 54.000 -0.278 0.000 0.867 428 D CB -0.191 40.398 40.800 -0.352 0.000 0.929 428 D HN 0.525 nan 8.370 nan 0.000 0.492 429 Y N 0.918 121.218 120.300 -0.000 0.000 2.308 429 Y HA 0.268 4.817 4.550 -0.002 0.000 0.329 429 Y C -1.659 174.239 175.900 -0.002 0.000 1.111 429 Y CA -2.572 55.534 58.100 0.009 0.000 1.179 429 Y CB 0.662 39.175 38.460 0.087 0.000 1.201 429 Y HN -0.132 nan 8.280 nan 0.000 0.483 430 P HA -0.110 nan 4.420 nan 0.000 0.270 430 P C 0.159 177.507 177.300 0.079 0.000 1.223 430 P CA -0.167 62.974 63.100 0.068 0.000 0.785 430 P CB 0.812 32.536 31.700 0.040 0.000 0.923 431 c N 1.745 120.375 118.600 0.050 0.000 4.028 431 c HA -0.110 4.459 4.570 -0.001 0.000 0.300 431 c C 0.931 175.045 174.090 0.040 0.000 1.399 431 c CA 1.259 57.611 56.329 0.037 0.000 2.051 431 c CB -3.008 39.517 42.510 0.026 0.000 1.318 431 c HN 0.582 nan 8.230 nan 0.000 0.696 432 S N -0.109 115.629 115.700 0.064 0.000 2.741 432 S HA 0.380 4.849 4.470 -0.001 0.000 0.247 432 S C 0.702 175.334 174.600 0.054 0.000 1.050 432 S CA 0.383 58.626 58.200 0.072 0.000 1.025 432 S CB 0.716 64.009 63.200 0.156 0.000 0.897 432 S HN 1.085 nan 8.310 nan 0.000 0.508 433 G N 1.557 110.379 108.800 0.037 0.000 2.467 433 G HA2 0.481 4.441 3.960 -0.001 0.000 0.257 433 G HA3 0.481 4.441 3.960 -0.001 0.000 0.257 433 G C -0.062 174.851 174.900 0.021 0.000 1.227 433 G CA -0.540 44.576 45.100 0.027 0.000 0.835 433 G HN 0.308 nan 8.290 nan 0.000 0.556 434 M N 1.489 121.097 119.600 0.013 0.000 2.228 434 M HA 0.124 4.604 4.480 -0.001 0.000 0.351 434 M C 0.921 177.234 176.300 0.022 0.000 1.233 434 M CA 0.107 55.414 55.300 0.012 0.000 1.129 434 M CB 1.226 33.826 32.600 -0.000 0.000 1.604 434 M HN 0.362 nan 8.290 nan 0.000 0.457 435 L N 1.905 123.147 121.223 0.031 0.000 2.567 435 L HA 0.200 4.540 4.340 -0.001 0.000 0.225 435 L C 1.237 178.136 176.870 0.049 0.000 1.119 435 L CA 0.404 55.269 54.840 0.041 0.000 0.871 435 L CB 0.162 42.249 42.059 0.046 0.000 1.036 435 L HN 1.131 nan 8.230 nan 0.000 0.459 436 G N -1.982 106.845 108.800 0.045 0.000 2.370 436 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.174 436 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.174 436 G C 0.838 175.774 174.900 0.060 0.000 1.002 436 G CA -0.233 44.905 45.100 0.063 0.000 0.730 436 G HN -0.089 nan 8.290 nan 0.000 0.497 437 M N 0.582 120.206 119.600 0.041 0.000 2.099 437 M HA 0.083 4.563 4.480 -0.001 0.000 0.262 437 M C 2.638 178.954 176.300 0.028 0.000 1.067 437 M CA 1.530 56.849 55.300 0.031 0.000 1.124 437 M CB -1.273 31.339 32.600 0.020 0.000 1.353 437 M HN 0.128 nan 8.290 nan 0.000 0.410 438 V N 0.736 120.662 119.914 0.021 0.000 2.295 438 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 438 V C 2.677 178.790 176.094 0.031 0.000 1.049 438 V CA 2.136 64.446 62.300 0.017 0.000 1.024 438 V CB -1.109 30.716 31.823 0.003 0.000 0.648 438 V HN 0.603 nan 8.190 nan 0.000 0.447 439 S N -0.051 115.667 115.700 0.030 0.000 2.406 439 S HA 0.120 4.590 4.470 -0.001 0.000 0.228 439 S C 1.762 176.444 174.600 0.136 0.000 1.020 439 S CA 1.309 59.521 58.200 0.021 0.000 0.965 439 S CB 0.282 63.451 63.200 -0.051 0.000 0.798 439 S HN 1.320 nan 8.310 nan 0.000 0.488 440 G N 0.536 109.438 108.800 0.170 0.000 2.176 440 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 440 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 440 G C 0.472 175.576 174.900 0.339 0.000 0.986 440 G CA 0.337 45.578 45.100 0.236 0.000 0.643 440 G HN 0.623 nan 8.290 nan 0.000 0.522 441 L N 0.868 122.319 121.223 0.381 0.000 2.083 441 L HA 0.332 4.672 4.340 -0.001 0.000 0.209 441 L C 1.598 178.578 176.870 0.184 0.000 1.083 441 L CA 1.442 56.525 54.840 0.406 0.000 0.752 441 L CB -0.078 42.154 42.059 0.288 0.000 0.899 441 L HN 0.407 nan 8.230 nan 0.000 0.433 442 I N 1.007 121.649 120.570 0.120 0.000 2.389 442 I HA 0.045 4.214 4.170 -0.001 0.000 0.295 442 I C 0.874 177.019 176.117 0.048 0.000 1.117 442 I CA -0.245 61.095 61.300 0.066 0.000 1.317 442 I CB -0.100 37.932 38.000 0.054 0.000 1.431 442 I HN 0.279 nan 8.210 nan 0.000 0.521 443 S N 3.427 119.141 115.700 0.023 0.000 2.606 443 S HA 0.076 4.545 4.470 -0.001 0.000 0.257 443 S C 0.846 175.453 174.600 0.012 0.000 1.327 443 S CA -0.541 57.656 58.200 -0.006 0.000 0.984 443 S CB 1.219 64.400 63.200 -0.031 0.000 0.941 443 S HN 0.530 nan 8.310 nan 0.000 0.576 444 D N 1.190 121.590 120.400 0.000 0.000 2.117 444 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 444 D C 2.299 178.640 176.300 0.068 0.000 0.987 444 D CA 1.919 55.930 54.000 0.019 0.000 0.829 444 D CB -0.808 39.989 40.800 -0.005 0.000 0.961 444 D HN 0.739 nan 8.370 nan 0.000 0.460 445 S N -0.145 115.587 115.700 0.054 0.000 2.462 445 S HA -0.210 4.260 4.470 -0.001 0.000 0.243 445 S C 1.594 176.249 174.600 0.091 0.000 1.003 445 S CA 0.942 59.186 58.200 0.073 0.000 0.970 445 S CB -0.336 62.891 63.200 0.045 0.000 0.762 445 S HN 0.310 nan 8.310 nan 0.000 0.510 446 Q N -0.081 119.768 119.800 0.081 0.000 2.319 446 Q HA 0.434 4.773 4.340 -0.001 0.000 0.202 446 Q C -0.503 175.567 176.000 0.118 0.000 0.896 446 Q CA 0.051 55.906 55.803 0.087 0.000 0.942 446 Q CB 0.352 29.116 28.738 0.044 0.000 1.083 446 Q HN 0.605 nan 8.270 nan 0.000 0.510 447 I N 1.321 121.979 120.570 0.145 0.000 2.362 447 I HA 0.263 4.432 4.170 -0.001 0.000 0.289 447 I C -0.047 176.241 176.117 0.285 0.000 0.994 447 I CA -0.428 60.986 61.300 0.190 0.000 1.158 447 I CB 1.688 39.787 38.000 0.164 0.000 1.315 447 I HN -0.064 nan 8.210 nan 0.000 0.451 448 T N 1.532 116.183 114.554 0.161 0.000 2.865 448 T HA 0.874 5.224 4.350 -0.001 0.000 0.294 448 T C -0.439 174.070 174.700 -0.319 0.000 1.119 448 T CA -0.795 61.276 62.100 -0.047 0.000 1.007 448 T CB 2.017 70.929 68.868 0.074 0.000 1.225 448 T HN 0.603 nan 8.240 nan 0.000 0.515 449 S N -0.663 114.597 115.700 -0.732 0.000 2.588 449 S HA 0.510 4.980 4.470 -0.001 0.000 0.269 449 S C 1.053 174.799 174.600 -1.423 0.000 1.157 449 S CA -0.073 57.482 58.200 -1.076 0.000 0.824 449 S CB 1.086 63.583 63.200 -1.172 0.000 1.126 449 S HN 1.331 nan 8.310 nan 0.000 0.464 450 S N 1.213 115.815 115.700 -1.831 0.000 2.382 450 S HA -0.153 4.317 4.470 -0.001 0.000 0.228 450 S C 1.137 175.338 174.600 -0.665 0.000 1.027 450 S CA 1.405 58.736 58.200 -1.449 0.000 0.991 450 S CB -1.017 61.394 63.200 -1.316 0.000 0.823 450 S HN 0.997 nan 8.310 nan 0.000 0.469 451 N N 1.929 120.341 118.700 -0.480 0.000 2.279 451 N HA 0.013 4.753 4.740 -0.001 0.000 0.226 451 N C 1.186 176.521 175.510 -0.291 0.000 1.126 451 N CA 0.113 53.007 53.050 -0.261 0.000 0.846 451 N CB -0.505 37.921 38.487 -0.101 0.000 1.050 451 N HN 0.826 nan 8.380 nan 0.000 0.502 452 Q N -0.902 118.538 119.800 -0.601 0.000 2.369 452 Q HA 0.041 4.381 4.340 -0.001 0.000 0.206 452 Q C 1.342 177.144 176.000 -0.329 0.000 0.963 452 Q CA 1.280 56.566 55.803 -0.861 0.000 0.894 452 Q CB -0.477 27.437 28.738 -1.374 0.000 0.965 452 Q HN 0.277 nan 8.270 nan 0.000 0.475 453 G N 0.717 109.388 108.800 -0.214 0.000 2.679 453 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.212 453 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.212 453 G C -0.093 174.790 174.900 -0.028 0.000 1.137 453 G CA -0.062 44.984 45.100 -0.090 0.000 0.787 453 G HN 0.265 nan 8.290 nan 0.000 0.534 454 D N -0.256 120.137 120.400 -0.011 0.000 2.419 454 D HA 0.103 4.743 4.640 -0.001 0.000 0.236 454 D C 1.607 177.956 176.300 0.082 0.000 1.165 454 D CA -0.090 53.933 54.000 0.039 0.000 0.882 454 D CB 0.627 41.468 40.800 0.070 0.000 1.201 454 D HN 0.104 nan 8.370 nan 0.000 0.443 455 R N 1.249 121.783 120.500 0.057 0.000 2.189 455 R HA -0.042 4.298 4.340 -0.001 0.000 0.223 455 R C 0.994 177.341 176.300 0.078 0.000 1.092 455 R CA 0.570 56.706 56.100 0.059 0.000 0.989 455 R CB -0.023 30.295 30.300 0.029 0.000 0.876 455 R HN 0.369 nan 8.270 nan 0.000 0.457 456 N N 0.027 118.780 118.700 0.089 0.000 2.494 456 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 456 N C 0.022 175.623 175.510 0.152 0.000 1.076 456 N CA 0.333 53.435 53.050 0.088 0.000 0.908 456 N CB 0.054 38.576 38.487 0.058 0.000 0.967 456 N HN 0.316 nan 8.380 nan 0.000 0.449 457 W N 1.721 123.035 121.300 0.023 0.000 2.304 457 W HA 0.385 5.042 4.660 -0.005 0.000 0.313 457 W C -1.019 175.518 176.519 0.031 0.000 1.323 457 W CA -0.212 57.160 57.345 0.045 0.000 1.223 457 W CB 0.365 29.844 29.460 0.032 0.000 1.237 457 W HN -0.179 nan 8.180 nan 0.000 0.535 458 M N 9.274 128.421 119.600 -0.755 0.000 2.224 458 M HA 0.157 4.637 4.480 -0.001 0.000 0.281 458 M C -1.781 173.859 176.300 -1.099 0.000 1.025 458 M CA -1.801 53.031 55.300 -0.781 0.000 0.954 458 M CB 2.713 35.115 32.600 -0.331 0.000 1.639 458 M HN 0.089 nan 8.290 nan 0.000 0.461 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.711 177.777 177.300 -0.390 0.000 1.153 459 P CA 1.559 64.261 63.100 -0.663 0.000 0.858 459 P CB -0.101 31.485 31.700 -0.191 0.000 0.789 460 E N -0.581 119.456 120.200 -0.272 0.000 2.219 460 E HA -0.252 4.097 4.350 -0.001 0.000 0.198 460 E C 1.436 177.945 176.600 -0.153 0.000 0.998 460 E CA 1.163 57.465 56.400 -0.163 0.000 0.818 460 E CB -1.082 28.544 29.700 -0.123 0.000 0.741 460 E HN 0.192 nan 8.360 nan 0.000 0.477 461 N N 0.639 119.212 118.700 -0.212 0.000 2.364 461 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 461 N C 1.487 176.954 175.510 -0.072 0.000 1.022 461 N CA 0.848 53.819 53.050 -0.132 0.000 0.883 461 N CB -0.119 38.285 38.487 -0.140 0.000 0.965 461 N HN 0.281 nan 8.380 nan 0.000 0.438 462 I N 0.658 121.164 120.570 -0.106 0.000 2.928 462 I HA -0.082 4.088 4.170 -0.001 0.000 0.266 462 I C 0.551 176.657 176.117 -0.018 0.000 1.234 462 I CA 0.501 61.781 61.300 -0.034 0.000 1.483 462 I CB 0.008 37.959 38.000 -0.082 0.000 1.097 462 I HN -0.107 nan 8.210 nan 0.000 0.455 463 R N 1.148 121.627 120.500 -0.034 0.000 2.267 463 R HA 0.286 4.626 4.340 -0.001 0.000 0.319 463 R C -0.244 176.049 176.300 -0.013 0.000 1.067 463 R CA -0.788 55.301 56.100 -0.019 0.000 0.936 463 R CB 0.646 30.934 30.300 -0.020 0.000 1.006 463 R HN 0.041 nan 8.270 nan 0.000 0.452 464 L N 3.981 125.199 121.223 -0.008 0.000 2.499 464 L HA -0.188 4.152 4.340 -0.001 0.000 0.281 464 L C 1.131 177.992 176.870 -0.015 0.000 1.234 464 L CA 0.989 55.821 54.840 -0.014 0.000 0.839 464 L CB 0.622 42.671 42.059 -0.017 0.000 1.104 464 L HN 0.726 nan 8.230 nan 0.000 0.500 465 V N 0.017 119.917 119.914 -0.023 0.000 0.508 465 V HA -0.456 3.664 4.120 -0.001 0.000 0.092 465 V C 1.530 177.617 176.094 -0.012 0.000 2.282 465 V CA 2.351 64.640 62.300 -0.019 0.000 3.591 465 V CB -2.288 29.530 31.823 -0.007 0.000 0.878 465 V HN 1.055 nan 8.190 nan 0.000 0.919 466 T N -2.217 112.335 114.554 -0.004 0.000 3.057 466 T HA 0.213 4.562 4.350 -0.001 0.000 0.254 466 T C 0.865 175.554 174.700 -0.019 0.000 1.094 466 T CA 1.065 63.166 62.100 0.001 0.000 1.088 466 T CB 0.359 69.238 68.868 0.018 0.000 0.934 466 T HN 1.005 nan 8.240 nan 0.000 0.497 467 S N 0.736 116.419 115.700 -0.029 0.000 2.562 467 S HA 0.231 4.701 4.470 -0.001 0.000 0.281 467 S C 1.104 175.668 174.600 -0.059 0.000 1.333 467 S CA -0.659 57.515 58.200 -0.043 0.000 1.052 467 S CB 0.634 63.813 63.200 -0.036 0.000 0.884 467 S HN 0.438 nan 8.310 nan 0.000 0.506 468 R N 1.805 122.263 120.500 -0.070 0.000 2.297 468 R HA 0.101 4.441 4.340 -0.001 0.000 0.197 468 R C 1.173 177.352 176.300 -0.201 0.000 0.943 468 R CA 0.784 56.818 56.100 -0.109 0.000 1.038 468 R CB 0.114 30.368 30.300 -0.076 0.000 0.957 468 R HN 0.820 nan 8.270 nan 0.000 0.484 469 S N -1.938 113.685 115.700 -0.128 0.000 5.026 469 S HA 0.513 4.983 4.470 -0.001 0.000 0.144 469 S C 0.381 174.985 174.600 0.006 0.000 1.017 469 S CA 0.041 58.181 58.200 -0.100 0.000 1.275 469 S CB 1.331 64.594 63.200 0.104 0.000 2.035 469 S HN 0.273 nan 8.310 nan 0.000 0.769 470 G N 0.226 109.053 108.800 0.045 0.000 2.337 470 G HA2 0.294 4.254 3.960 -0.001 0.000 0.310 470 G HA3 0.294 4.254 3.960 -0.001 0.000 0.310 470 G C -1.784 173.201 174.900 0.142 0.000 1.534 470 G CA -0.536 44.618 45.100 0.090 0.000 0.982 470 G HN 0.724 nan 8.290 nan 0.000 0.672 471 W N 1.593 122.879 121.300 -0.024 0.000 2.257 471 W HA 0.562 5.225 4.660 0.004 0.000 0.337 471 W C 0.315 176.844 176.519 0.017 0.000 1.321 471 W CA 0.540 57.892 57.345 0.011 0.000 1.267 471 W CB 0.667 30.158 29.460 0.052 0.000 1.187 471 W HN 1.187 nan 8.180 nan 0.000 0.565 472 A N 7.242 129.873 122.820 -0.316 0.000 2.355 472 A HA 0.818 5.138 4.320 -0.001 0.000 0.317 472 A C -1.686 175.492 177.584 -0.677 0.000 1.094 472 A CA -0.808 50.994 52.037 -0.391 0.000 0.764 472 A CB 1.032 19.941 19.000 -0.152 0.000 1.230 472 A HN 0.644 nan 8.150 nan 0.000 0.448 473 L N 2.958 123.808 121.223 -0.622 0.000 2.354 473 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 473 L C -2.207 174.515 176.870 -0.246 0.000 1.005 473 L CA -2.199 52.306 54.840 -0.559 0.000 0.819 473 L CB 2.830 44.303 42.059 -0.977 0.000 1.311 473 L HN 0.520 nan 8.230 nan 0.000 0.423 474 P HA 0.236 nan 4.420 nan 0.000 0.274 474 P C -2.685 174.615 177.300 -0.000 0.000 1.246 474 P CA -1.569 61.488 63.100 -0.072 0.000 0.795 474 P CB -0.335 31.323 31.700 -0.070 0.000 1.006 475 P HA 0.197 nan 4.420 nan 0.000 0.268 475 P C -0.835 176.374 177.300 -0.153 0.000 1.208 475 P CA 0.311 63.326 63.100 -0.141 0.000 0.777 475 P CB 0.318 31.873 31.700 -0.242 0.000 0.875 476 A N 2.927 125.595 122.820 -0.252 0.000 2.587 476 A HA 0.606 4.925 4.320 -0.001 0.000 0.293 476 A C -2.111 175.285 177.584 -0.315 0.000 1.087 476 A CA -0.881 50.962 52.037 -0.324 0.000 0.692 476 A CB 0.847 19.549 19.000 -0.496 0.000 1.291 476 A HN 0.410 nan 8.150 nan 0.000 0.407 477 P HA 0.136 nan 4.420 nan 0.000 0.249 477 P C -0.245 177.029 177.300 -0.044 0.000 1.229 477 P CA 0.918 63.959 63.100 -0.098 0.000 0.788 477 P CB -0.287 31.413 31.700 0.000 0.000 1.072 478 H N -4.046 114.954 119.070 -0.115 0.000 3.008 478 H HA 0.579 5.134 4.556 -0.001 0.000 0.354 478 H C -0.524 174.691 175.328 -0.189 0.000 1.252 478 H CA -0.973 55.010 56.048 -0.109 0.000 1.117 478 H CB 0.133 29.858 29.762 -0.061 0.000 1.857 478 H HN -0.346 nan 8.280 nan 0.000 0.547 479 S N 0.378 116.090 115.700 0.020 0.000 2.558 479 S HA -0.031 4.439 4.470 -0.001 0.000 0.287 479 S C -0.435 174.171 174.600 0.009 0.000 1.321 479 S CA -0.184 57.984 58.200 -0.052 0.000 1.048 479 S CB -0.338 62.900 63.200 0.064 0.000 0.844 479 S HN 0.402 nan 8.310 nan 0.000 0.512 480 Y N 1.264 121.615 120.300 0.084 0.000 2.597 480 Y HA 0.251 4.801 4.550 0.001 0.000 0.336 480 Y C 0.657 176.655 175.900 0.162 0.000 1.216 480 Y CA -0.001 58.152 58.100 0.087 0.000 1.463 480 Y CB 0.234 38.729 38.460 0.057 0.000 1.303 480 Y HN 0.411 nan 8.280 nan 0.000 0.576 481 I N 3.000 123.778 120.570 0.347 0.000 2.466 481 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 481 I C -0.014 176.253 176.117 0.250 0.000 1.026 481 I CA -0.855 60.601 61.300 0.261 0.000 1.078 481 I CB 1.584 39.703 38.000 0.199 0.000 1.249 481 I HN 0.740 nan 8.210 nan 0.000 0.429 482 N N 3.335 122.206 118.700 0.285 0.000 2.725 482 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 482 N C -0.433 175.267 175.510 0.317 0.000 1.103 482 N CA 0.910 54.172 53.050 0.353 0.000 0.707 482 N CB -0.466 38.170 38.487 0.249 0.000 1.043 482 N HN 0.541 nan 8.380 nan 0.000 0.553 483 E N 0.406 120.768 120.200 0.269 0.000 2.216 483 E HA 0.485 4.835 4.350 -0.001 0.000 0.279 483 E C 0.332 177.014 176.600 0.137 0.000 0.997 483 E CA -0.270 56.153 56.400 0.039 0.000 0.817 483 E CB 1.012 30.677 29.700 -0.059 0.000 1.096 483 E HN 0.374 nan 8.360 nan 0.000 0.393 484 W N 2.038 123.322 121.300 -0.028 0.000 3.363 484 W HA 0.447 5.105 4.660 -0.003 0.000 0.306 484 W C -1.874 174.359 176.519 -0.478 0.000 1.253 484 W CA -0.950 56.175 57.345 -0.366 0.000 1.195 484 W CB 0.360 29.231 29.460 -0.982 0.000 1.366 484 W HN 0.288 nan 8.180 nan 0.000 0.551 485 L N 2.786 123.771 121.223 -0.395 0.000 2.305 485 L HA 0.443 4.783 4.340 -0.001 0.000 0.284 485 L C -0.210 176.576 176.870 -0.140 0.000 1.013 485 L CA -0.410 54.060 54.840 -0.616 0.000 0.819 485 L CB 1.754 43.166 42.059 -1.080 0.000 1.227 485 L HN 0.551 nan 8.230 nan 0.000 0.417 486 Q N 4.737 124.565 119.800 0.047 0.000 2.293 486 Q HA 0.533 4.873 4.340 -0.001 0.000 0.261 486 Q C -1.479 174.598 176.000 0.129 0.000 0.960 486 Q CA -0.787 55.080 55.803 0.106 0.000 0.882 486 Q CB 1.577 30.424 28.738 0.183 0.000 1.275 486 Q HN 0.597 nan 8.270 nan 0.000 0.445 487 I N 3.413 124.080 120.570 0.161 0.000 2.382 487 I HA 0.227 4.397 4.170 -0.001 0.000 0.286 487 I C -0.630 175.575 176.117 0.147 0.000 1.002 487 I CA -0.664 60.716 61.300 0.132 0.000 1.135 487 I CB 1.368 39.424 38.000 0.093 0.000 1.288 487 I HN 0.638 nan 8.210 nan 0.000 0.448 488 D N 6.592 127.042 120.400 0.082 0.000 2.317 488 D HA 0.304 4.944 4.640 -0.001 0.000 0.234 488 D C 0.673 176.878 176.300 -0.158 0.000 1.112 488 D CA -0.283 53.631 54.000 -0.143 0.000 0.840 488 D CB 1.283 42.035 40.800 -0.081 0.000 1.078 488 D HN 0.421 nan 8.370 nan 0.000 0.486 489 L N 3.115 124.203 121.223 -0.225 0.000 2.599 489 L HA 0.215 4.554 4.340 -0.001 0.000 0.230 489 L C 1.957 178.749 176.870 -0.130 0.000 1.141 489 L CA 0.407 55.175 54.840 -0.119 0.000 0.877 489 L CB -0.212 41.797 42.059 -0.084 0.000 1.009 489 L HN 0.771 nan 8.230 nan 0.000 0.447 490 G N 0.769 109.445 108.800 -0.206 0.000 2.328 490 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.256 490 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.256 490 G C 0.212 175.032 174.900 -0.133 0.000 1.014 490 G CA 0.663 45.676 45.100 -0.144 0.000 0.620 490 G HN 0.574 nan 8.290 nan 0.000 0.530 491 E N -0.791 119.327 120.200 -0.138 0.000 2.416 491 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 491 E C -0.795 175.754 176.600 -0.085 0.000 1.055 491 E CA -0.897 55.448 56.400 -0.093 0.000 0.825 491 E CB 0.782 30.451 29.700 -0.052 0.000 1.312 491 E HN 0.192 nan 8.360 nan 0.000 0.452 492 E N 1.164 121.334 120.200 -0.049 0.000 2.366 492 E HA 0.113 4.463 4.350 -0.001 0.000 0.266 492 E C -0.862 175.730 176.600 -0.013 0.000 1.015 492 E CA 0.328 56.713 56.400 -0.024 0.000 0.906 492 E CB 0.613 30.311 29.700 -0.004 0.000 0.979 492 E HN 0.324 nan 8.360 nan 0.000 0.443 493 K N 3.263 123.661 120.400 -0.003 0.000 2.283 493 K HA 0.454 4.774 4.320 -0.001 0.000 0.257 493 K C -0.861 175.752 176.600 0.022 0.000 1.066 493 K CA -1.124 55.169 56.287 0.010 0.000 0.891 493 K CB 0.992 33.499 32.500 0.012 0.000 1.438 493 K HN 0.387 nan 8.250 nan 0.000 0.464 494 I N 2.341 122.927 120.570 0.028 0.000 2.336 494 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 494 I C -0.322 175.827 176.117 0.054 0.000 0.991 494 I CA -0.658 60.663 61.300 0.035 0.000 1.227 494 I CB 1.137 39.153 38.000 0.027 0.000 1.366 494 I HN 0.239 nan 8.210 nan 0.000 0.466 495 V N 7.748 127.715 119.914 0.089 0.000 2.459 495 V HA 0.533 4.653 4.120 -0.001 0.000 0.295 495 V C 0.805 177.002 176.094 0.172 0.000 1.029 495 V CA -0.630 61.762 62.300 0.152 0.000 0.874 495 V CB 2.376 34.352 31.823 0.254 0.000 0.985 495 V HN 0.801 nan 8.190 nan 0.000 0.438 496 R N 1.908 122.383 120.500 -0.041 0.000 2.582 496 R HA 0.449 4.788 4.340 -0.001 0.000 0.285 496 R C 0.432 176.180 176.300 -0.920 0.000 0.940 496 R CA 0.602 56.490 56.100 -0.354 0.000 1.072 496 R CB 1.320 31.524 30.300 -0.161 0.000 1.527 496 R HN 0.918 nan 8.270 nan 0.000 0.538 497 G N 0.414 108.826 108.800 -0.647 0.000 2.660 497 G HA2 0.486 4.446 3.960 -0.001 0.000 0.290 497 G HA3 0.486 4.446 3.960 -0.001 0.000 0.290 497 G C -2.019 172.835 174.900 -0.076 0.000 1.432 497 G CA -0.541 44.245 45.100 -0.523 0.000 0.807 497 G HN 0.067 nan 8.290 nan 0.000 0.485 498 I N 0.293 120.889 120.570 0.043 0.000 2.569 498 I HA 0.571 4.741 4.170 -0.001 0.000 0.290 498 I C -1.064 175.096 176.117 0.071 0.000 1.088 498 I CA -1.269 60.104 61.300 0.120 0.000 1.047 498 I CB 1.782 39.913 38.000 0.219 0.000 1.237 498 I HN 0.376 nan 8.210 nan 0.000 0.421 499 I N 8.211 128.803 120.570 0.035 0.000 2.331 499 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 499 I C -0.212 175.911 176.117 0.009 0.000 0.998 499 I CA -0.533 60.777 61.300 0.017 0.000 1.267 499 I CB 1.178 39.166 38.000 -0.019 0.000 1.386 499 I HN 0.418 nan 8.210 nan 0.000 0.476 500 I N 3.446 124.025 120.570 0.015 0.000 2.603 500 I HA 0.700 4.870 4.170 -0.001 0.000 0.300 500 I C -0.864 175.254 176.117 0.001 0.000 1.017 500 I CA -0.614 60.681 61.300 -0.008 0.000 1.098 500 I CB 1.956 39.929 38.000 -0.045 0.000 1.279 500 I HN 0.609 nan 8.210 nan 0.000 0.437 501 Q N 2.834 122.636 119.800 0.004 0.000 2.377 501 Q HA 0.571 4.910 4.340 -0.001 0.000 0.279 501 Q C -0.539 175.489 176.000 0.048 0.000 1.049 501 Q CA -0.758 55.042 55.803 -0.006 0.000 0.825 501 Q CB 2.597 31.316 28.738 -0.031 0.000 1.401 501 Q HN 1.038 nan 8.270 nan 0.000 0.404 502 G N 0.297 109.135 108.800 0.063 0.000 2.611 502 G HA2 0.452 4.411 3.960 -0.001 0.000 0.273 502 G HA3 0.452 4.411 3.960 -0.001 0.000 0.273 502 G C -0.042 174.967 174.900 0.181 0.000 1.305 502 G CA -0.014 45.205 45.100 0.198 0.000 1.010 502 G HN 0.606 nan 8.290 nan 0.000 0.509 503 G N -1.438 107.501 108.800 0.232 0.000 2.467 503 G HA2 0.329 4.288 3.960 -0.001 0.000 0.257 503 G HA3 0.329 4.288 3.960 -0.001 0.000 0.257 503 G C 0.796 175.811 174.900 0.192 0.000 1.227 503 G CA -0.332 44.874 45.100 0.177 0.000 0.835 503 G HN 0.632 nan 8.290 nan 0.000 0.556 504 K N 0.339 120.776 120.400 0.062 0.000 2.217 504 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 504 K C 0.300 176.890 176.600 -0.017 0.000 1.051 504 K CA 0.331 56.627 56.287 0.016 0.000 0.952 504 K CB -0.139 32.276 32.500 -0.142 0.000 0.736 504 K HN 0.702 nan 8.250 nan 0.000 0.453 505 H N 0.467 119.555 119.070 0.029 0.000 3.091 505 H HA 0.003 4.559 4.556 -0.001 0.000 0.289 505 H C 0.885 176.103 175.328 -0.183 0.000 0.995 505 H CA 0.133 56.152 56.048 -0.049 0.000 1.461 505 H CB 1.011 30.747 29.762 -0.043 0.000 1.510 505 H HN 0.107 nan 8.280 nan 0.000 0.546 506 R N 2.818 123.232 120.500 -0.144 0.000 2.189 506 R HA -0.128 4.212 4.340 -0.001 0.000 0.218 506 R C 0.908 177.086 176.300 -0.204 0.000 1.074 506 R CA 1.153 57.033 56.100 -0.367 0.000 0.991 506 R CB 0.297 30.463 30.300 -0.222 0.000 0.883 506 R HN 0.653 nan 8.270 nan 0.000 0.457 507 E N -0.210 119.944 120.200 -0.077 0.000 2.047 507 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 507 E C 1.405 177.971 176.600 -0.057 0.000 0.987 507 E CA 1.592 57.960 56.400 -0.053 0.000 0.799 507 E CB -0.081 29.600 29.700 -0.031 0.000 0.752 507 E HN 0.403 nan 8.360 nan 0.000 0.449 508 N N -0.421 118.248 118.700 -0.052 0.000 2.432 508 N HA 0.020 4.760 4.740 -0.001 0.000 0.174 508 N C -0.789 174.703 175.510 -0.030 0.000 1.037 508 N CA 0.014 53.037 53.050 -0.044 0.000 0.892 508 N CB 0.296 38.748 38.487 -0.058 0.000 1.049 508 N HN -0.163 nan 8.380 nan 0.000 0.442 509 K N 0.758 121.133 120.400 -0.041 0.000 5.728 509 K HA -0.133 4.187 4.320 -0.001 0.000 0.427 509 K C -1.480 175.202 176.600 0.136 0.000 1.056 509 K CA 0.270 56.564 56.287 0.012 0.000 1.274 509 K CB -1.114 31.378 32.500 -0.014 0.000 1.831 509 K HN 0.171 nan 8.250 nan 0.000 0.384 510 V N 0.110 120.138 119.914 0.190 0.000 2.789 510 V HA 0.961 5.081 4.120 -0.001 0.000 0.311 510 V C -0.496 175.764 176.094 0.276 0.000 1.073 510 V CA -0.926 61.418 62.300 0.074 0.000 0.921 510 V CB 1.642 33.467 31.823 0.004 0.000 1.009 510 V HN 0.515 nan 8.190 nan 0.000 0.426 511 F N 1.130 121.131 119.950 0.085 0.000 2.703 511 F HA 0.693 5.220 4.527 -0.001 0.000 0.308 511 F C -0.653 175.205 175.800 0.096 0.000 1.126 511 F CA -1.378 56.676 58.000 0.090 0.000 0.959 511 F CB 1.883 40.948 39.000 0.108 0.000 1.297 511 F HN 0.796 nan 8.300 nan 0.000 0.441 512 M N 3.019 122.790 119.600 0.286 0.000 2.239 512 M HA 0.308 4.788 4.480 -0.001 0.000 0.348 512 M C 0.421 176.923 176.300 0.337 0.000 1.239 512 M CA 0.205 55.650 55.300 0.241 0.000 1.114 512 M CB 0.709 33.414 32.600 0.175 0.000 1.641 512 M HN 0.753 nan 8.290 nan 0.000 0.453 513 R N 2.676 123.350 120.500 0.289 0.000 2.287 513 R HA 0.335 4.675 4.340 -0.001 0.000 0.197 513 R C -0.447 176.041 176.300 0.313 0.000 0.900 513 R CA 0.529 56.805 56.100 0.293 0.000 1.052 513 R CB 0.650 31.058 30.300 0.179 0.000 1.117 513 R HN 0.543 nan 8.270 nan 0.000 0.568 514 K N 0.402 121.012 120.400 0.351 0.000 2.557 514 K HA 0.336 4.656 4.320 -0.001 0.000 0.261 514 K C -1.002 175.894 176.600 0.494 0.000 0.932 514 K CA -0.568 55.931 56.287 0.352 0.000 0.829 514 K CB 2.561 35.190 32.500 0.215 0.000 1.358 514 K HN -0.042 nan 8.250 nan 0.000 0.430 515 F N -1.072 119.051 119.950 0.289 0.000 2.745 515 F HA 0.665 5.191 4.527 -0.001 0.000 0.316 515 F C -1.229 174.805 175.800 0.390 0.000 1.155 515 F CA -1.154 57.036 58.000 0.317 0.000 0.937 515 F CB 1.512 40.692 39.000 0.299 0.000 1.361 515 F HN 0.186 nan 8.300 nan 0.000 0.472 516 K N 1.387 122.062 120.400 0.458 0.000 2.395 516 K HA 0.753 5.073 4.320 -0.001 0.000 0.247 516 K C -1.604 175.287 176.600 0.486 0.000 0.973 516 K CA -0.849 55.651 56.287 0.354 0.000 0.828 516 K CB 3.034 35.662 32.500 0.213 0.000 1.272 516 K HN 0.620 nan 8.250 nan 0.000 0.439 517 I N 1.005 121.796 120.570 0.369 0.000 2.466 517 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 517 I C 0.028 176.319 176.117 0.289 0.000 1.026 517 I CA -0.616 60.858 61.300 0.290 0.000 1.078 517 I CB 2.155 40.144 38.000 -0.018 0.000 1.249 517 I HN 0.701 nan 8.210 nan 0.000 0.429 518 G N 4.663 113.678 108.800 0.358 0.000 2.511 518 G HA2 0.757 4.717 3.960 -0.001 0.000 0.318 518 G HA3 0.757 4.717 3.960 -0.001 0.000 0.318 518 G C -1.677 173.562 174.900 0.565 0.000 1.210 518 G CA -0.432 44.890 45.100 0.370 0.000 0.969 518 G HN 0.611 nan 8.290 nan 0.000 0.484 519 Y N -1.829 118.772 120.300 0.501 0.000 2.597 519 Y HA 0.831 5.380 4.550 -0.002 0.000 0.340 519 Y C -0.421 175.531 175.900 0.087 0.000 1.097 519 Y CA -1.397 56.934 58.100 0.384 0.000 1.037 519 Y CB 1.808 40.376 38.460 0.180 0.000 1.305 519 Y HN 0.810 nan 8.280 nan 0.000 0.463 520 S N 0.518 116.167 115.700 -0.085 0.000 2.552 520 S HA 0.375 4.845 4.470 -0.001 0.000 0.272 520 S C -1.157 173.404 174.600 -0.065 0.000 1.150 520 S CA -0.766 57.147 58.200 -0.478 0.000 0.849 520 S CB 1.297 63.551 63.200 -1.577 0.000 1.113 520 S HN 0.808 nan 8.310 nan 0.000 0.458 521 N N 1.807 120.474 118.700 -0.054 0.000 2.325 521 N HA 0.064 4.804 4.740 -0.001 0.000 0.182 521 N C 0.603 176.198 175.510 0.142 0.000 1.088 521 N CA 0.585 53.696 53.050 0.102 0.000 0.879 521 N CB -0.013 38.503 38.487 0.048 0.000 0.983 521 N HN 0.765 nan 8.380 nan 0.000 0.471 522 N N -1.094 117.527 118.700 -0.132 0.000 2.181 522 N HA 0.137 4.877 4.740 -0.001 0.000 0.207 522 N C 1.096 176.207 175.510 -0.665 0.000 1.182 522 N CA 0.675 53.614 53.050 -0.186 0.000 0.893 522 N CB 0.229 38.615 38.487 -0.168 0.000 1.032 522 N HN 0.010 nan 8.380 nan 0.000 0.513 523 G N -0.788 107.222 108.800 -1.317 0.000 2.179 523 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 523 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 523 G C 0.924 175.404 174.900 -0.700 0.000 0.977 523 G CA 0.730 44.906 45.100 -1.539 0.000 0.641 523 G HN 0.415 nan 8.290 nan 0.000 0.533 524 S N 0.004 115.348 115.700 -0.594 0.000 2.655 524 S HA 0.217 4.686 4.470 -0.001 0.000 0.231 524 S C 0.370 174.807 174.600 -0.272 0.000 1.044 524 S CA 0.627 58.664 58.200 -0.272 0.000 0.910 524 S CB 0.236 63.323 63.200 -0.189 0.000 0.833 524 S HN 0.467 nan 8.310 nan 0.000 0.581 525 D N 0.714 120.871 120.400 -0.405 0.000 2.280 525 D HA 0.383 5.022 4.640 -0.001 0.000 0.243 525 D C -1.188 174.805 176.300 -0.511 0.000 1.129 525 D CA -0.024 53.801 54.000 -0.292 0.000 0.848 525 D CB 0.441 41.116 40.800 -0.209 0.000 1.107 525 D HN 0.251 nan 8.370 nan 0.000 0.471 526 W N 2.072 123.262 121.300 -0.183 0.000 2.666 526 W HA 0.376 5.035 4.660 -0.003 0.000 0.334 526 W C 0.161 176.506 176.519 -0.290 0.000 1.051 526 W CA -0.929 56.279 57.345 -0.229 0.000 1.224 526 W CB 1.537 30.886 29.460 -0.186 0.000 1.405 526 W HN -0.120 nan 8.180 nan 0.000 0.513 527 K N 3.277 123.514 120.400 -0.271 0.000 2.267 527 K HA 0.621 4.941 4.320 -0.001 0.000 0.246 527 K C -0.415 175.971 176.600 -0.357 0.000 0.954 527 K CA -1.046 54.998 56.287 -0.406 0.000 0.824 527 K CB 1.578 33.689 32.500 -0.648 0.000 1.167 527 K HN 0.296 nan 8.250 nan 0.000 0.431 528 M N 1.700 121.219 119.600 -0.134 0.000 2.478 528 M HA 0.445 4.925 4.480 -0.001 0.000 0.327 528 M C 0.425 176.823 176.300 0.164 0.000 1.187 528 M CA -0.899 54.408 55.300 0.012 0.000 1.022 528 M CB 0.701 33.285 32.600 -0.027 0.000 1.629 528 M HN 0.459 nan 8.290 nan 0.000 0.461 529 I N 3.327 124.050 120.570 0.256 0.000 2.517 529 I HA 0.060 4.230 4.170 -0.001 0.000 0.285 529 I C 0.099 176.285 176.117 0.114 0.000 1.106 529 I CA -0.061 61.385 61.300 0.243 0.000 1.402 529 I CB 0.365 38.516 38.000 0.251 0.000 1.399 529 I HN 0.408 nan 8.210 nan 0.000 0.535 530 M N 5.242 124.892 119.600 0.084 0.000 2.342 530 M HA 0.233 4.713 4.480 -0.001 0.000 0.332 530 M C -0.066 176.218 176.300 -0.026 0.000 1.166 530 M CA -0.786 54.527 55.300 0.021 0.000 1.086 530 M CB 1.001 33.621 32.600 0.033 0.000 1.541 530 M HN 0.477 nan 8.290 nan 0.000 0.462 531 D N 0.687 121.050 120.400 -0.061 0.000 2.398 531 D HA 0.080 4.719 4.640 -0.001 0.000 0.247 531 D C 0.119 176.391 176.300 -0.046 0.000 1.227 531 D CA -0.244 53.702 54.000 -0.090 0.000 0.980 531 D CB 0.378 41.118 40.800 -0.100 0.000 1.106 531 D HN 0.476 nan 8.370 nan 0.000 0.493 532 D N -0.766 119.605 120.400 -0.048 0.000 2.149 532 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 532 D C 1.810 178.101 176.300 -0.013 0.000 1.001 532 D CA 2.578 56.564 54.000 -0.023 0.000 0.849 532 D CB -0.345 40.441 40.800 -0.023 0.000 0.939 532 D HN 0.480 nan 8.370 nan 0.000 0.449 533 S N -0.354 115.335 115.700 -0.019 0.000 2.555 533 S HA -0.048 4.422 4.470 -0.001 0.000 0.230 533 S C 0.833 175.428 174.600 -0.007 0.000 0.978 533 S CA 0.330 58.523 58.200 -0.012 0.000 0.934 533 S CB -0.286 62.905 63.200 -0.015 0.000 0.766 533 S HN 0.287 nan 8.310 nan 0.000 0.533 534 K N -0.303 120.093 120.400 -0.007 0.000 3.446 534 K HA -0.225 4.094 4.320 -0.001 0.000 0.312 534 K C 0.942 177.541 176.600 -0.001 0.000 1.329 534 K CA 1.328 57.616 56.287 0.001 0.000 0.935 534 K CB -1.427 31.078 32.500 0.008 0.000 1.281 534 K HN 0.553 nan 8.250 nan 0.000 0.457 535 R N 1.080 121.575 120.500 -0.009 0.000 2.140 535 R HA 0.064 4.403 4.340 -0.001 0.000 0.200 535 R C 0.967 177.258 176.300 -0.015 0.000 1.069 535 R CA 0.711 56.805 56.100 -0.010 0.000 1.088 535 R CB 0.155 30.449 30.300 -0.010 0.000 1.012 535 R HN 0.320 nan 8.270 nan 0.000 0.500 536 K N 0.659 121.046 120.400 -0.021 0.000 2.280 536 K HA 0.679 4.999 4.320 -0.001 0.000 0.234 536 K C -0.818 175.762 176.600 -0.033 0.000 1.028 536 K CA -0.819 55.452 56.287 -0.027 0.000 0.882 536 K CB 1.424 33.907 32.500 -0.028 0.000 1.194 536 K HN -0.066 nan 8.250 nan 0.000 0.458 537 A N 1.529 124.327 122.820 -0.037 0.000 2.462 537 A HA 0.136 4.456 4.320 -0.001 0.000 0.243 537 A C -0.135 177.409 177.584 -0.067 0.000 1.076 537 A CA -0.259 51.757 52.037 -0.036 0.000 0.773 537 A CB 0.152 19.128 19.000 -0.040 0.000 1.010 537 A HN 0.554 nan 8.150 nan 0.000 0.493 538 K N 1.442 121.775 120.400 -0.111 0.000 2.412 538 K HA 0.110 4.429 4.320 -0.001 0.000 0.281 538 K C -0.078 176.350 176.600 -0.288 0.000 1.027 538 K CA 0.412 56.526 56.287 -0.288 0.000 0.989 538 K CB 0.715 32.877 32.500 -0.563 0.000 0.935 538 K HN 0.558 nan 8.250 nan 0.000 0.475 539 S N 5.487 121.030 115.700 -0.262 0.000 2.464 539 S HA 0.346 4.816 4.470 -0.001 0.000 0.313 539 S C -0.655 173.800 174.600 -0.242 0.000 1.078 539 S CA -0.645 57.465 58.200 -0.150 0.000 1.096 539 S CB -0.485 62.684 63.200 -0.053 0.000 1.032 539 S HN 0.342 nan 8.310 nan 0.000 0.498 540 F N 2.922 122.676 119.950 -0.327 0.000 2.429 540 F HA 0.277 4.805 4.527 0.001 0.000 0.348 540 F C 1.298 176.999 175.800 -0.166 0.000 1.109 540 F CA -0.498 57.275 58.000 -0.379 0.000 1.232 540 F CB 0.534 38.983 39.000 -0.919 0.000 1.157 540 F HN 0.372 nan 8.300 nan 0.000 0.564 541 E N 1.696 122.027 120.200 0.219 0.000 2.414 541 E HA 0.105 4.455 4.350 -0.001 0.000 0.263 541 E C 0.545 177.419 176.600 0.458 0.000 1.000 541 E CA 0.118 56.687 56.400 0.281 0.000 0.914 541 E CB 0.819 30.652 29.700 0.222 0.000 0.948 541 E HN 0.822 nan 8.360 nan 0.000 0.444 542 G N 3.091 112.162 108.800 0.452 0.000 2.666 542 G HA2 0.105 4.065 3.960 -0.001 0.000 0.207 542 G HA3 0.105 4.065 3.960 -0.001 0.000 0.207 542 G C 0.091 175.180 174.900 0.315 0.000 1.481 542 G CA -0.415 44.956 45.100 0.453 0.000 1.071 542 G HN 0.441 nan 8.290 nan 0.000 0.572 543 N N -0.726 118.146 118.700 0.287 0.000 2.458 543 N HA 0.248 4.988 4.740 -0.001 0.000 0.271 543 N C 0.710 176.237 175.510 0.028 0.000 1.210 543 N CA -0.561 52.549 53.050 0.100 0.000 0.978 543 N CB 1.203 39.670 38.487 -0.033 0.000 1.206 543 N HN 0.366 nan 8.380 nan 0.000 0.536 544 N N -0.208 118.388 118.700 -0.173 0.000 2.250 544 N HA 0.050 4.790 4.740 -0.001 0.000 0.190 544 N C -0.934 174.304 175.510 -0.452 0.000 1.116 544 N CA 0.254 53.213 53.050 -0.152 0.000 0.881 544 N CB 0.048 38.524 38.487 -0.019 0.000 1.006 544 N HN 0.627 nan 8.380 nan 0.000 0.491 545 N N -1.169 117.004 118.700 -0.877 0.000 3.020 545 N HA -0.011 4.728 4.740 -0.001 0.000 0.248 545 N C 0.186 175.203 175.510 -0.822 0.000 1.480 545 N CA -0.796 51.788 53.050 -0.777 0.000 0.874 545 N CB -0.023 38.312 38.487 -0.254 0.000 1.433 545 N HN -0.076 nan 8.380 nan 0.000 0.530 546 Y N -2.129 117.952 120.300 -0.366 0.000 2.509 546 Y HA 0.245 4.794 4.550 -0.001 0.000 0.293 546 Y C 0.978 176.819 175.900 -0.097 0.000 1.133 546 Y CA 1.224 59.268 58.100 -0.094 0.000 1.283 546 Y CB -0.198 38.321 38.460 0.098 0.000 1.001 546 Y HN 0.719 nan 8.280 nan 0.000 0.555 547 D N 0.076 120.043 120.400 -0.722 0.000 2.856 547 D HA 0.048 4.687 4.640 -0.001 0.000 0.283 547 D C 0.093 176.188 176.300 -0.343 0.000 1.051 547 D CA 0.717 54.346 54.000 -0.619 0.000 0.965 547 D CB 0.028 40.312 40.800 -0.860 0.000 1.201 547 D HN 0.124 nan 8.370 nan 0.000 0.474 548 T N 3.939 118.314 114.554 -0.298 0.000 2.792 548 T HA 0.158 4.507 4.350 -0.001 0.000 0.286 548 T C -2.415 172.211 174.700 -0.124 0.000 0.970 548 T CA -0.690 61.308 62.100 -0.170 0.000 1.187 548 T CB 0.978 69.773 68.868 -0.121 0.000 0.915 548 T HN 0.158 nan 8.240 nan 0.000 0.529 549 P HA 0.319 nan 4.420 nan 0.000 0.274 549 P C -0.165 177.130 177.300 -0.009 0.000 1.237 549 P CA -0.435 62.634 63.100 -0.053 0.000 0.793 549 P CB 0.767 32.431 31.700 -0.060 0.000 0.977 550 E N 0.614 120.829 120.200 0.025 0.000 2.266 550 E HA 0.407 4.756 4.350 -0.001 0.000 0.268 550 E C -1.056 175.601 176.600 0.094 0.000 0.879 550 E CA -0.916 55.532 56.400 0.079 0.000 0.762 550 E CB 2.358 32.124 29.700 0.110 0.000 1.199 550 E HN 0.265 nan 8.360 nan 0.000 0.422 551 L N 2.721 124.022 121.223 0.130 0.000 2.295 551 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 551 L C -0.880 176.082 176.870 0.152 0.000 1.035 551 L CA -0.240 54.677 54.840 0.128 0.000 0.806 551 L CB 0.678 42.841 42.059 0.173 0.000 1.214 551 L HN 0.280 nan 8.230 nan 0.000 0.426 552 R N 3.072 123.659 120.500 0.145 0.000 2.534 552 R HA 0.599 4.938 4.340 -0.001 0.000 0.301 552 R C -0.671 175.654 176.300 0.041 0.000 0.961 552 R CA -0.479 55.730 56.100 0.182 0.000 0.871 552 R CB 1.665 32.132 30.300 0.278 0.000 1.170 552 R HN 0.846 nan 8.270 nan 0.000 0.446 553 T N -0.643 113.924 114.554 0.021 0.000 2.950 553 T HA 0.866 5.216 4.350 -0.001 0.000 0.288 553 T C -0.131 174.563 174.700 -0.011 0.000 1.035 553 T CA -0.631 61.317 62.100 -0.253 0.000 1.028 553 T CB 1.265 70.034 68.868 -0.166 0.000 1.109 553 T HN 0.421 nan 8.240 nan 0.000 0.514 554 F N -2.293 117.742 119.950 0.141 0.000 2.711 554 F HA 0.750 5.276 4.527 -0.003 0.000 0.313 554 F C -2.983 172.874 175.800 0.095 0.000 1.141 554 F CA -2.866 55.243 58.000 0.181 0.000 0.941 554 F CB -0.345 38.813 39.000 0.263 0.000 1.349 554 F HN 0.392 nan 8.300 nan 0.000 0.464 555 P HA 0.127 nan 4.420 nan 0.000 0.264 555 P C -0.421 176.998 177.300 0.197 0.000 1.183 555 P CA 0.199 63.410 63.100 0.186 0.000 0.763 555 P CB 0.379 32.166 31.700 0.145 0.000 0.807 556 A N 4.760 127.637 122.820 0.095 0.000 2.545 556 A HA 0.196 4.516 4.320 -0.001 0.000 0.253 556 A C 0.353 177.965 177.584 0.046 0.000 1.074 556 A CA 0.116 52.196 52.037 0.072 0.000 0.760 556 A CB -0.771 18.248 19.000 0.033 0.000 1.005 556 A HN 0.512 nan 8.150 nan 0.000 0.506 557 L N 2.490 123.735 121.223 0.037 0.000 2.329 557 L HA 0.465 4.804 4.340 -0.001 0.000 0.279 557 L C 0.674 177.524 176.870 -0.035 0.000 1.014 557 L CA -0.430 54.352 54.840 -0.096 0.000 0.814 557 L CB 1.975 43.859 42.059 -0.292 0.000 1.257 557 L HN 0.606 nan 8.230 nan 0.000 0.424 558 S N 1.610 117.291 115.700 -0.032 0.000 2.592 558 S HA 0.409 4.879 4.470 -0.001 0.000 0.305 558 S C -0.297 174.318 174.600 0.024 0.000 1.118 558 S CA -0.242 57.962 58.200 0.006 0.000 1.075 558 S CB 0.047 63.256 63.200 0.014 0.000 1.107 558 S HN 0.725 nan 8.310 nan 0.000 0.503 559 T N 2.528 117.104 114.554 0.037 0.000 2.865 559 T HA 0.482 4.832 4.350 -0.001 0.000 0.294 559 T C 0.693 175.420 174.700 0.046 0.000 1.119 559 T CA -0.695 61.455 62.100 0.082 0.000 1.007 559 T CB 1.705 70.666 68.868 0.154 0.000 1.225 559 T HN 0.587 nan 8.240 nan 0.000 0.515 560 R N 0.278 120.804 120.500 0.043 0.000 2.167 560 R HA 0.360 4.699 4.340 -0.001 0.000 0.201 560 R C -0.481 175.641 176.300 -0.298 0.000 1.024 560 R CA 0.403 56.409 56.100 -0.156 0.000 1.053 560 R CB 0.256 30.401 30.300 -0.258 0.000 0.987 560 R HN 0.476 nan 8.270 nan 0.000 0.493 561 F N 0.843 120.816 119.950 0.038 0.000 2.492 561 F HA 0.510 5.042 4.527 0.009 0.000 0.327 561 F C 0.102 176.067 175.800 0.275 0.000 1.079 561 F CA -1.038 57.041 58.000 0.132 0.000 0.967 561 F CB 1.578 40.622 39.000 0.074 0.000 1.169 561 F HN -0.191 nan 8.300 nan 0.000 0.472 562 I N 2.411 123.265 120.570 0.474 0.000 2.608 562 I HA 0.458 4.628 4.170 -0.001 0.000 0.295 562 I C -0.552 175.750 176.117 0.309 0.000 1.049 562 I CA -0.757 60.785 61.300 0.404 0.000 1.063 562 I CB 2.409 40.552 38.000 0.238 0.000 1.248 562 I HN 0.588 nan 8.210 nan 0.000 0.424 563 R N 5.269 125.873 120.500 0.173 0.000 2.562 563 R HA 0.623 4.962 4.340 -0.001 0.000 0.298 563 R C -0.988 175.316 176.300 0.006 0.000 0.961 563 R CA -0.931 55.084 56.100 -0.141 0.000 0.881 563 R CB 2.602 32.506 30.300 -0.660 0.000 1.159 563 R HN 0.370 nan 8.270 nan 0.000 0.450 564 I N 3.750 124.297 120.570 -0.038 0.000 2.321 564 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 564 I C -0.638 175.554 176.117 0.124 0.000 0.998 564 I CA -0.619 60.758 61.300 0.127 0.000 1.227 564 I CB 0.897 38.921 38.000 0.040 0.000 1.368 564 I HN 0.551 nan 8.210 nan 0.000 0.466 565 Y N 7.050 127.539 120.300 0.314 0.000 2.587 565 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 565 Y C -2.109 174.020 175.900 0.381 0.000 0.980 565 Y CA -2.569 55.724 58.100 0.322 0.000 1.272 565 Y CB 1.052 39.654 38.460 0.237 0.000 1.094 565 Y HN 0.395 nan 8.280 nan 0.000 0.503 566 P HA 0.102 nan 4.420 nan 0.000 0.271 566 P C 0.034 177.619 177.300 0.475 0.000 1.216 566 P CA 0.128 63.485 63.100 0.428 0.000 0.771 566 P CB 1.355 33.183 31.700 0.213 0.000 0.864 567 E N 1.822 122.287 120.200 0.442 0.000 2.228 567 E HA 0.140 4.490 4.350 -0.001 0.000 0.197 567 E C 0.374 177.116 176.600 0.237 0.000 0.909 567 E CA 0.266 56.865 56.400 0.331 0.000 0.911 567 E CB 0.409 30.254 29.700 0.242 0.000 0.887 567 E HN 0.382 nan 8.360 nan 0.000 0.481 568 R N -0.108 120.534 120.500 0.236 0.000 2.698 568 R HA 0.715 5.054 4.340 -0.001 0.000 0.275 568 R C -1.190 175.200 176.300 0.150 0.000 1.001 568 R CA -0.417 55.736 56.100 0.088 0.000 0.896 568 R CB 2.382 32.722 30.300 0.067 0.000 1.218 568 R HN 0.057 nan 8.270 nan 0.000 0.462 569 A N 0.519 123.366 122.820 0.046 0.000 2.525 569 A HA 0.659 4.979 4.320 -0.001 0.000 0.291 569 A C -0.437 177.086 177.584 -0.101 0.000 1.268 569 A CA -0.675 51.381 52.037 0.031 0.000 0.712 569 A CB 1.161 20.236 19.000 0.124 0.000 1.320 569 A HN 0.684 nan 8.150 nan 0.000 0.456 570 T N -2.334 112.075 114.554 -0.242 0.000 2.813 570 T HA 0.239 4.588 4.350 -0.001 0.000 0.297 570 T C 1.031 175.660 174.700 -0.119 0.000 1.036 570 T CA 0.879 62.811 62.100 -0.280 0.000 1.044 570 T CB 0.228 68.782 68.868 -0.525 0.000 0.993 570 T HN 0.800 nan 8.240 nan 0.000 0.535 571 H N 1.657 120.632 119.070 -0.159 0.000 2.362 571 H HA -0.081 4.475 4.556 -0.001 0.000 0.294 571 H C 2.210 177.475 175.328 -0.104 0.000 1.113 571 H CA 2.385 58.364 56.048 -0.114 0.000 1.253 571 H CB -0.813 28.896 29.762 -0.087 0.000 1.363 571 H HN 0.800 nan 8.280 nan 0.000 0.494 572 G N -1.656 107.056 108.800 -0.145 0.000 2.920 572 G HA2 0.388 4.348 3.960 -0.001 0.000 0.208 572 G HA3 0.388 4.348 3.960 -0.001 0.000 0.208 572 G C 0.423 175.230 174.900 -0.155 0.000 1.159 572 G CA 0.590 45.581 45.100 -0.181 0.000 0.784 572 G HN 0.879 nan 8.290 nan 0.000 0.535 573 G N -1.027 107.692 108.800 -0.135 0.000 2.409 573 G HA2 0.075 4.035 3.960 -0.001 0.000 0.421 573 G HA3 0.075 4.035 3.960 -0.001 0.000 0.421 573 G C -1.041 173.824 174.900 -0.058 0.000 1.259 573 G CA -0.351 44.705 45.100 -0.073 0.000 1.011 573 G HN 0.835 nan 8.290 nan 0.000 0.497 574 L N 0.473 121.662 121.223 -0.057 0.000 2.329 574 L HA 0.863 5.203 4.340 -0.001 0.000 0.279 574 L C 0.563 177.374 176.870 -0.097 0.000 1.014 574 L CA 0.094 54.889 54.840 -0.075 0.000 0.814 574 L CB 1.716 43.678 42.059 -0.162 0.000 1.257 574 L HN 1.523 nan 8.230 nan 0.000 0.424 575 G N 4.319 113.125 108.800 0.009 0.000 2.591 575 G HA2 0.635 4.595 3.960 -0.001 0.000 0.306 575 G HA3 0.635 4.595 3.960 -0.001 0.000 0.306 575 G C -2.239 172.727 174.900 0.109 0.000 1.334 575 G CA -0.474 44.657 45.100 0.052 0.000 0.981 575 G HN 0.563 nan 8.290 nan 0.000 0.491 576 L N 1.105 122.410 121.223 0.137 0.000 2.516 576 L HA 0.681 5.020 4.340 -0.001 0.000 0.267 576 L C -0.545 176.412 176.870 0.145 0.000 0.957 576 L CA -0.640 54.298 54.840 0.162 0.000 0.860 576 L CB 1.786 43.987 42.059 0.237 0.000 1.265 576 L HN 0.628 nan 8.230 nan 0.000 0.403 577 R N 5.686 126.235 120.500 0.082 0.000 2.637 577 R HA 0.953 5.293 4.340 -0.001 0.000 0.291 577 R C -0.857 175.455 176.300 0.021 0.000 0.963 577 R CA -0.657 55.469 56.100 0.043 0.000 0.901 577 R CB 2.066 32.377 30.300 0.017 0.000 1.160 577 R HN 0.797 nan 8.270 nan 0.000 0.457 578 M N -0.816 118.791 119.600 0.011 0.000 2.833 578 M HA 0.604 5.083 4.480 -0.001 0.000 0.270 578 M C -1.615 174.687 176.300 0.004 0.000 1.209 578 M CA -1.036 54.265 55.300 0.002 0.000 0.826 578 M CB 2.459 35.056 32.600 -0.005 0.000 1.657 578 M HN 0.369 nan 8.290 nan 0.000 0.492 579 E N 0.776 120.981 120.200 0.008 0.000 2.356 579 E HA 0.754 5.104 4.350 -0.001 0.000 0.275 579 E C -2.287 174.334 176.600 0.035 0.000 0.904 579 E CA -0.547 55.863 56.400 0.016 0.000 0.757 579 E CB 2.315 32.017 29.700 0.003 0.000 1.232 579 E HN 0.831 nan 8.360 nan 0.000 0.442 580 L N 3.363 124.615 121.223 0.048 0.000 2.325 580 L HA 0.534 4.874 4.340 -0.001 0.000 0.279 580 L C -0.367 176.531 176.870 0.048 0.000 1.054 580 L CA -0.929 53.954 54.840 0.072 0.000 0.804 580 L CB 0.827 42.944 42.059 0.097 0.000 1.200 580 L HN 0.439 nan 8.230 nan 0.000 0.436 581 L N 1.902 123.147 121.223 0.037 0.000 2.329 581 L HA 0.861 5.201 4.340 -0.001 0.000 0.279 581 L C 0.347 177.225 176.870 0.015 0.000 1.014 581 L CA -0.304 54.544 54.840 0.014 0.000 0.814 581 L CB 1.704 43.757 42.059 -0.011 0.000 1.257 581 L HN 0.813 nan 8.230 nan 0.000 0.424 582 G N 0.880 109.693 108.800 0.022 0.000 2.510 582 G HA2 0.581 4.540 3.960 -0.001 0.000 0.277 582 G HA3 0.581 4.540 3.960 -0.001 0.000 0.277 582 G C -1.431 173.484 174.900 0.026 0.000 1.223 582 G CA 0.108 45.223 45.100 0.025 0.000 0.887 582 G HN 0.895 nan 8.290 nan 0.000 0.485 583 c N -2.172 116.444 118.600 0.027 0.000 3.295 583 c HA 0.820 5.390 4.570 -0.001 0.000 0.341 583 c C -0.944 173.160 174.090 0.023 0.000 1.418 583 c CA -1.093 55.251 56.329 0.025 0.000 1.240 583 c CB 1.279 43.803 42.510 0.023 0.000 1.562 583 c HN 0.796 nan 8.230 nan 0.000 0.457 584 E N 1.109 121.321 120.200 0.020 0.000 2.349 584 E HA 0.434 4.784 4.350 -0.001 0.000 0.265 584 E C 0.331 176.939 176.600 0.014 0.000 1.064 584 E CA -0.058 56.351 56.400 0.016 0.000 0.886 584 E CB 1.711 31.419 29.700 0.014 0.000 1.036 584 E HN 1.003 nan 8.360 nan 0.000 0.413 585 V N -0.241 119.679 119.914 0.011 0.000 2.843 585 V HA 0.237 4.357 4.120 -0.001 0.000 0.305 585 V C 0.211 176.310 176.094 0.009 0.000 1.065 585 V CA -0.078 62.228 62.300 0.010 0.000 1.116 585 V CB 0.423 32.251 31.823 0.008 0.000 0.968 585 V HN 0.604 nan 8.190 nan 0.000 0.487 586 E N 0.000 120.205 120.200 0.009 0.000 2.725 586 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 586 E CA 0.000 56.405 56.400 0.008 0.000 0.976 586 E CB 0.000 29.705 29.700 0.009 0.000 0.812 586 E HN 0.000 nan 8.360 nan 0.000 0.440