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 3nxp_1_A DATA FIRST_RESID 169 DATA SEQUENCE QcVPDRGQQY QGRLAVTTHG LPcLAWASAQ AKALSKHQDF NSAVQLVENF DATA SEQUENCE cRNPDGDEEG VWcYVAGKPG DFGYcDLNYc EEAVEEXXXX XXXXXXXXXX DATA SEQUENCE XXXXXTSEYQ TFFNPATFGS GEADcGLRPL FEKKSLEDKT ERELLESYID DATA SEQUENCE GRXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXIVE DATA SEQUENCE GSDAEIGMSP WQVMLFRSPQ ELLcGASLIS DRWVLTAAHc LTENDLLVRI DATA SEQUENCE GKHSRTRYRN IEKISMLEKI YIHPRYNWEN LDRDIALMKL KKPVAFSDYI DATA SEQUENCE HPVcLPDRET LLQAGYKGRV TGWGNLKETW NXQPSVLQVV NLPIVERPVc DATA SEQUENCE KDSTRIRITD NMFcAYKKRG DAcEGDSGGP FVMKSNNRWY QMGIVSWGEX DATA SEQUENCE GcRDGKYGFY THVFRLKKWI QKVIDQFGE 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 169 Q HA 0.000 nan 4.340 nan 0.000 0.214 169 Q C 0.000 176.004 176.000 0.006 0.000 1.003 169 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 169 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 170 c N 1.914 120.519 118.600 0.009 0.000 2.702 170 c HA 0.525 5.088 4.570 -0.011 0.000 0.411 170 c C 0.921 175.025 174.090 0.023 0.000 1.286 170 c CA -0.879 55.456 56.329 0.009 0.000 1.979 170 c CB -0.347 42.179 42.510 0.026 0.000 2.728 170 c HN 0.226 nan 8.230 nan 0.000 0.652 171 V N 6.176 126.096 119.914 0.010 0.000 2.455 171 V HA 0.346 4.459 4.120 -0.011 0.000 0.273 171 V C -1.179 175.000 176.094 0.142 0.000 1.045 171 V CA -0.416 61.911 62.300 0.046 0.000 0.976 171 V CB 0.517 32.297 31.823 -0.072 0.000 0.993 171 V HN 0.891 nan 8.190 nan 0.000 0.475 172 P HA 0.412 nan 4.420 nan 0.000 0.284 172 P C -0.492 176.885 177.300 0.128 0.000 1.287 172 P CA -0.354 62.814 63.100 0.115 0.000 0.824 172 P CB 0.801 32.545 31.700 0.072 0.000 1.180 173 D N -0.626 119.826 120.400 0.086 0.000 2.837 173 D HA -0.160 4.473 4.640 -0.011 0.000 0.230 173 D C -0.098 176.244 176.300 0.070 0.000 1.152 173 D CA 0.626 54.666 54.000 0.066 0.000 0.736 173 D CB -0.981 39.858 40.800 0.065 0.000 1.084 173 D HN 0.409 nan 8.370 nan 0.000 0.429 174 R N -2.075 118.450 120.500 0.041 0.000 3.610 174 R HA -0.180 4.154 4.340 -0.011 0.000 0.274 174 R C 1.291 177.689 176.300 0.162 0.000 1.123 174 R CA 1.552 57.592 56.100 -0.100 0.000 0.747 174 R CB -2.677 27.525 30.300 -0.163 0.000 1.149 174 R HN 1.000 nan 8.270 nan 0.000 0.471 175 G N -0.675 108.317 108.800 0.319 0.000 2.143 175 G HA2 -0.392 3.561 3.960 -0.011 0.000 0.249 175 G HA3 -0.392 3.561 3.960 -0.011 0.000 0.249 175 G C 0.811 175.844 174.900 0.222 0.000 0.981 175 G CA 0.616 45.902 45.100 0.310 0.000 0.665 175 G HN 0.514 nan 8.290 nan 0.000 0.528 176 Q N -0.883 119.011 119.800 0.157 0.000 2.369 176 Q HA 0.016 4.349 4.340 -0.011 0.000 0.206 176 Q C 2.356 178.410 176.000 0.089 0.000 0.963 176 Q CA 1.370 57.237 55.803 0.108 0.000 0.894 176 Q CB 0.027 28.813 28.738 0.079 0.000 0.965 176 Q HN 0.767 nan 8.270 nan 0.000 0.475 177 Q N -0.833 119.034 119.800 0.112 0.000 2.282 177 Q HA 0.032 4.365 4.340 -0.011 0.000 0.206 177 Q C -0.585 175.478 176.000 0.106 0.000 0.878 177 Q CA -0.327 55.526 55.803 0.082 0.000 0.944 177 Q CB 0.424 29.203 28.738 0.068 0.000 1.100 177 Q HN 0.247 nan 8.270 nan 0.000 0.509 178 Y N 1.488 121.799 120.300 0.018 0.000 2.511 178 Y HA -0.081 4.463 4.550 -0.011 0.000 0.332 178 Y C 0.480 176.375 175.900 -0.009 0.000 1.177 178 Y CA 0.880 58.985 58.100 0.008 0.000 1.422 178 Y CB 0.544 39.022 38.460 0.028 0.000 1.271 178 Y HN -0.042 nan 8.280 nan 0.000 0.550 179 Q N 3.849 123.258 119.800 -0.653 0.000 2.086 179 Q HA 0.281 4.614 4.340 -0.011 0.000 0.220 179 Q C 0.527 176.075 176.000 -0.753 0.000 0.792 179 Q CA -0.027 55.442 55.803 -0.555 0.000 1.062 179 Q CB 1.000 29.586 28.738 -0.254 0.000 1.198 179 Q HN 0.937 nan 8.270 nan 0.000 0.466 180 G N 0.229 108.126 108.800 -1.505 0.000 2.508 180 G HA2 0.156 4.109 3.960 -0.011 0.000 0.278 180 G HA3 0.156 4.109 3.960 -0.011 0.000 0.278 180 G C 0.239 174.723 174.900 -0.693 0.000 1.389 180 G CA -0.465 44.119 45.100 -0.860 0.000 1.050 180 G HN 0.221 nan 8.290 nan 0.000 0.522 181 R N -1.069 119.115 120.500 -0.526 0.000 2.509 181 R HA 0.179 4.512 4.340 -0.011 0.000 0.300 181 R C -0.024 176.091 176.300 -0.308 0.000 0.985 181 R CA -0.616 54.903 56.100 -0.968 0.000 1.092 181 R CB 0.179 29.967 30.300 -0.855 0.000 1.237 181 R HN 0.238 nan 8.270 nan 0.000 0.546 182 L N 1.275 122.528 121.223 0.051 0.000 2.513 182 L HA 0.090 4.423 4.340 -0.011 0.000 0.272 182 L C 0.488 177.491 176.870 0.223 0.000 1.187 182 L CA 0.582 55.503 54.840 0.135 0.000 0.895 182 L CB 0.861 42.996 42.059 0.127 0.000 1.147 182 L HN 0.198 nan 8.230 nan 0.000 0.483 183 A N 5.241 128.177 122.820 0.194 0.000 2.592 183 A HA 0.549 4.863 4.320 -0.011 0.000 0.290 183 A C -0.648 177.015 177.584 0.131 0.000 0.998 183 A CA 0.238 52.409 52.037 0.223 0.000 0.983 183 A CB -0.063 19.120 19.000 0.305 0.000 1.240 183 A HN 0.560 nan 8.150 nan 0.000 0.535 184 V N -1.144 118.837 119.914 0.111 0.000 2.876 184 V HA 0.782 4.895 4.120 -0.011 0.000 0.312 184 V C 0.331 176.488 176.094 0.105 0.000 1.085 184 V CA -0.232 62.122 62.300 0.090 0.000 0.945 184 V CB 0.978 32.843 31.823 0.070 0.000 1.017 184 V HN 0.451 nan 8.190 nan 0.000 0.428 185 T N -1.219 113.404 114.554 0.116 0.000 2.788 185 T HA 0.217 4.560 4.350 -0.011 0.000 0.280 185 T C 1.448 176.244 174.700 0.159 0.000 0.984 185 T CA 0.469 62.663 62.100 0.156 0.000 0.972 185 T CB 1.007 69.971 68.868 0.160 0.000 1.039 185 T HN 1.201 nan 8.240 nan 0.000 0.530 186 T N -1.476 113.211 114.554 0.222 0.000 2.897 186 T HA -0.163 4.180 4.350 -0.011 0.000 0.271 186 T C 1.023 175.774 174.700 0.085 0.000 1.084 186 T CA 1.469 63.677 62.100 0.180 0.000 1.123 186 T CB -0.653 68.390 68.868 0.292 0.000 0.865 186 T HN 0.838 nan 8.240 nan 0.000 0.496 187 H N 0.227 119.316 119.070 0.032 0.000 2.528 187 H HA 0.507 5.055 4.556 -0.012 0.000 0.282 187 H C 1.550 176.886 175.328 0.012 0.000 1.097 187 H CA -0.512 55.542 56.048 0.010 0.000 1.121 187 H CB 0.222 29.995 29.762 0.017 0.000 1.590 187 H HN 0.473 nan 8.280 nan 0.000 0.553 188 G N 0.672 109.531 108.800 0.099 0.000 2.143 188 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.249 188 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.249 188 G C -0.023 174.919 174.900 0.070 0.000 0.981 188 G CA -0.085 45.052 45.100 0.062 0.000 0.665 188 G HN 0.315 nan 8.290 nan 0.000 0.528 189 L N 1.283 122.559 121.223 0.089 0.000 2.313 189 L HA 0.348 4.681 4.340 -0.011 0.000 0.282 189 L C -1.859 175.048 176.870 0.062 0.000 1.092 189 L CA -2.025 52.857 54.840 0.071 0.000 0.831 189 L CB 0.880 42.982 42.059 0.071 0.000 1.159 189 L HN -0.107 nan 8.230 nan 0.000 0.442 190 P HA 0.031 nan 4.420 nan 0.000 0.267 190 P C -0.433 176.882 177.300 0.026 0.000 1.205 190 P CA -0.457 62.667 63.100 0.040 0.000 0.765 190 P CB 0.400 32.119 31.700 0.031 0.000 0.828 191 c N 3.932 122.542 118.600 0.016 0.000 2.676 191 c HA 0.161 4.725 4.570 -0.011 0.000 0.416 191 c C 1.070 175.107 174.090 -0.088 0.000 1.299 191 c CA -0.171 56.130 56.329 -0.047 0.000 2.048 191 c CB -0.970 41.496 42.510 -0.073 0.000 2.713 191 c HN 0.468 nan 8.230 nan 0.000 0.624 192 L N 2.657 123.802 121.223 -0.129 0.000 2.421 192 L HA 0.493 4.826 4.340 -0.011 0.000 0.263 192 L C 0.807 177.519 176.870 -0.263 0.000 1.122 192 L CA -0.322 54.441 54.840 -0.130 0.000 0.804 192 L CB 0.390 42.413 42.059 -0.061 0.000 1.150 192 L HN 0.799 nan 8.230 nan 0.000 0.457 193 A N 1.062 123.772 122.820 -0.184 0.000 2.477 193 A HA 0.042 4.355 4.320 -0.011 0.000 0.246 193 A C 0.367 177.862 177.584 -0.147 0.000 1.078 193 A CA -0.090 51.836 52.037 -0.184 0.000 0.770 193 A CB -0.083 18.859 19.000 -0.096 0.000 1.011 193 A HN 0.842 nan 8.150 nan 0.000 0.494 194 W N 2.214 123.483 121.300 -0.052 0.000 2.350 194 W HA -0.102 4.551 4.660 -0.011 0.000 0.289 194 W C 2.191 178.687 176.519 -0.038 0.000 1.215 194 W CA 1.502 58.830 57.345 -0.028 0.000 1.236 194 W CB -0.027 29.364 29.460 -0.116 0.000 1.130 194 W HN 0.767 nan 8.180 nan 0.000 0.541 195 A N 0.205 123.108 122.820 0.139 0.000 2.208 195 A HA 0.049 4.363 4.320 -0.011 0.000 0.209 195 A C 1.504 179.102 177.584 0.024 0.000 1.161 195 A CA 0.708 52.785 52.037 0.065 0.000 0.782 195 A CB -0.998 18.023 19.000 0.035 0.000 0.816 195 A HN 0.130 nan 8.150 nan 0.000 0.477 196 S N -0.816 114.884 115.700 0.001 0.000 2.612 196 S HA 0.436 4.899 4.470 -0.011 0.000 0.253 196 S C 1.521 176.103 174.600 -0.028 0.000 1.346 196 S CA -0.003 58.182 58.200 -0.024 0.000 0.976 196 S CB 0.528 63.702 63.200 -0.044 0.000 0.949 196 S HN 1.014 nan 8.310 nan 0.000 0.584 197 A N 1.202 124.005 122.820 -0.028 0.000 1.859 197 A HA -0.203 4.110 4.320 -0.011 0.000 0.218 197 A C 2.242 179.806 177.584 -0.034 0.000 1.209 197 A CA 2.017 54.040 52.037 -0.023 0.000 0.639 197 A CB -1.214 17.776 19.000 -0.017 0.000 0.835 197 A HN 0.976 nan 8.150 nan 0.000 0.450 198 Q N -0.892 118.875 119.800 -0.055 0.000 2.212 198 Q HA 0.504 4.837 4.340 -0.011 0.000 0.213 198 Q C 0.850 176.740 176.000 -0.182 0.000 0.874 198 Q CA 0.693 56.448 55.803 -0.079 0.000 0.965 198 Q CB 0.092 28.796 28.738 -0.056 0.000 1.074 198 Q HN 0.537 nan 8.270 nan 0.000 0.473 199 A N 0.327 123.043 122.820 -0.173 0.000 2.390 199 A HA 0.209 4.523 4.320 -0.011 0.000 0.232 199 A C 1.527 179.081 177.584 -0.049 0.000 1.233 199 A CA -0.105 51.784 52.037 -0.247 0.000 0.907 199 A CB 0.442 19.352 19.000 -0.149 0.000 0.967 199 A HN 0.078 nan 8.150 nan 0.000 0.512 200 K N -1.704 118.686 120.400 -0.016 0.000 2.544 200 K HA 0.333 4.647 4.320 -0.011 0.000 0.213 200 K C 1.422 178.041 176.600 0.032 0.000 1.392 200 K CA 0.926 57.233 56.287 0.033 0.000 0.980 200 K CB 0.702 33.220 32.500 0.030 0.000 1.177 200 K HN 0.299 nan 8.250 nan 0.000 0.570 201 A N 0.307 123.135 122.820 0.013 0.000 2.140 201 A HA 0.279 4.592 4.320 -0.011 0.000 0.209 201 A C 1.128 178.734 177.584 0.037 0.000 1.181 201 A CA 0.399 52.449 52.037 0.022 0.000 0.824 201 A CB 0.317 19.323 19.000 0.011 0.000 0.879 201 A HN 0.110 nan 8.150 nan 0.000 0.480 202 L N -0.429 120.810 121.223 0.026 0.000 3.393 202 L HA 0.300 4.633 4.340 -0.011 0.000 0.319 202 L C -0.097 176.803 176.870 0.049 0.000 1.309 202 L CA 0.111 54.981 54.840 0.050 0.000 0.962 202 L CB 1.106 43.181 42.059 0.026 0.000 1.391 202 L HN 0.094 nan 8.230 nan 0.000 0.607 203 S N -0.642 115.103 115.700 0.076 0.000 2.924 203 S HA 0.159 4.622 4.470 -0.011 0.000 0.244 203 S C 0.663 175.459 174.600 0.327 0.000 0.842 203 S CA -0.417 57.879 58.200 0.159 0.000 1.086 203 S CB 0.529 63.659 63.200 -0.117 0.000 1.295 203 S HN 0.278 nan 8.310 nan 0.000 0.500 204 K N 0.179 120.720 120.400 0.234 0.000 2.450 204 K HA 0.268 4.581 4.320 -0.011 0.000 0.206 204 K C 1.212 177.855 176.600 0.072 0.000 1.148 204 K CA -0.053 56.358 56.287 0.208 0.000 1.014 204 K CB 0.126 32.698 32.500 0.120 0.000 0.966 204 K HN 0.243 nan 8.250 nan 0.000 0.566 205 H N 1.096 120.191 119.070 0.041 0.000 2.489 205 H HA -0.015 4.535 4.556 -0.011 0.000 0.295 205 H C -0.125 175.144 175.328 -0.098 0.000 1.082 205 H CA 1.057 57.096 56.048 -0.016 0.000 1.295 205 H CB 0.341 30.103 29.762 -0.000 0.000 1.380 205 H HN 0.338 nan 8.280 nan 0.000 0.548 206 Q N 1.072 120.828 119.800 -0.074 0.000 2.261 206 Q HA 0.106 4.440 4.340 -0.011 0.000 0.252 206 Q C -0.600 174.985 176.000 -0.693 0.000 0.915 206 Q CA -0.419 55.164 55.803 -0.368 0.000 0.915 206 Q CB 1.288 29.771 28.738 -0.424 0.000 1.204 206 Q HN 0.085 nan 8.270 nan 0.000 0.421 207 D N 1.947 122.053 120.400 -0.490 0.000 2.339 207 D HA 0.219 4.852 4.640 -0.011 0.000 0.241 207 D C -1.279 174.807 176.300 -0.357 0.000 1.183 207 D CA -0.057 53.734 54.000 -0.348 0.000 0.859 207 D CB 0.250 40.947 40.800 -0.171 0.000 1.067 207 D HN 0.156 nan 8.370 nan 0.000 0.484 208 F N 1.928 121.901 119.950 0.040 0.000 2.450 208 F HA 0.343 4.863 4.527 -0.012 0.000 0.328 208 F C 0.893 176.691 175.800 -0.004 0.000 1.068 208 F CA -1.265 56.750 58.000 0.026 0.000 1.007 208 F CB 0.587 39.592 39.000 0.009 0.000 1.251 208 F HN 0.199 nan 8.300 nan 0.000 0.492 209 N N -0.349 118.470 118.700 0.198 0.000 2.422 209 N HA 0.142 4.875 4.740 -0.011 0.000 0.266 209 N C 0.454 175.988 175.510 0.039 0.000 1.007 209 N CA -0.093 53.009 53.050 0.086 0.000 0.941 209 N CB 1.229 39.752 38.487 0.060 0.000 1.115 209 N HN 0.538 nan 8.380 nan 0.000 0.492 210 S N 2.917 118.631 115.700 0.024 0.000 2.423 210 S HA -0.119 4.344 4.470 -0.011 0.000 0.231 210 S C 1.867 176.446 174.600 -0.036 0.000 1.014 210 S CA 0.620 58.815 58.200 -0.009 0.000 0.965 210 S CB -0.546 62.654 63.200 -0.001 0.000 0.785 210 S HN 0.650 nan 8.310 nan 0.000 0.495 211 A N 1.332 124.138 122.820 -0.024 0.000 2.076 211 A HA 0.180 4.493 4.320 -0.011 0.000 0.220 211 A C 1.090 178.643 177.584 -0.052 0.000 1.160 211 A CA 0.794 52.813 52.037 -0.031 0.000 0.653 211 A CB -0.733 18.258 19.000 -0.015 0.000 0.801 211 A HN 0.411 nan 8.150 nan 0.000 0.455 212 V N 1.646 121.516 119.914 -0.072 0.000 2.546 212 V HA 0.188 4.301 4.120 -0.011 0.000 0.284 212 V C -0.317 175.664 176.094 -0.189 0.000 1.050 212 V CA -0.462 61.764 62.300 -0.124 0.000 0.981 212 V CB 1.386 33.122 31.823 -0.145 0.000 0.990 212 V HN 0.479 nan 8.190 nan 0.000 0.474 213 Q N 4.841 124.519 119.800 -0.202 0.000 2.372 213 Q HA 0.436 4.769 4.340 -0.011 0.000 0.259 213 Q C -0.741 175.060 176.000 -0.331 0.000 0.993 213 Q CA -0.309 55.366 55.803 -0.213 0.000 0.854 213 Q CB 1.960 30.621 28.738 -0.127 0.000 1.231 213 Q HN 0.624 nan 8.270 nan 0.000 0.462 214 L N 3.339 124.295 121.223 -0.445 0.000 2.387 214 L HA 0.253 4.586 4.340 -0.011 0.000 0.267 214 L C -0.285 176.364 176.870 -0.368 0.000 1.197 214 L CA -0.476 53.905 54.840 -0.765 0.000 1.070 214 L CB 0.224 41.745 42.059 -0.896 0.000 1.349 214 L HN 0.180 nan 8.230 nan 0.000 0.422 215 V N 2.890 122.682 119.914 -0.204 0.000 2.439 215 V HA 0.237 4.351 4.120 -0.011 0.000 0.282 215 V C 0.764 176.729 176.094 -0.215 0.000 1.039 215 V CA -0.482 61.763 62.300 -0.092 0.000 0.913 215 V CB 1.167 33.012 31.823 0.036 0.000 0.983 215 V HN 0.790 nan 8.190 nan 0.000 0.460 216 E N 3.167 123.203 120.200 -0.273 0.000 3.425 216 E HA -0.324 4.019 4.350 -0.011 0.000 0.407 216 E C 0.382 176.809 176.600 -0.287 0.000 1.572 216 E CA 1.921 58.063 56.400 -0.428 0.000 1.556 216 E CB -0.566 28.582 29.700 -0.921 0.000 1.586 216 E HN 1.013 nan 8.360 nan 0.000 0.451 217 N N 1.221 119.619 118.700 -0.503 0.000 2.467 217 N HA 0.150 4.883 4.740 -0.011 0.000 0.278 217 N C -0.994 174.517 175.510 0.002 0.000 1.306 217 N CA -0.070 52.814 53.050 -0.276 0.000 0.905 217 N CB -0.071 38.302 38.487 -0.189 0.000 1.236 217 N HN 0.010 nan 8.380 nan 0.000 0.509 218 F N 0.833 120.956 119.950 0.288 0.000 2.396 218 F HA 0.336 4.856 4.527 -0.012 0.000 0.343 218 F C 1.150 177.211 175.800 0.434 0.000 1.104 218 F CA -2.001 56.169 58.000 0.283 0.000 1.161 218 F CB 0.327 39.432 39.000 0.176 0.000 1.146 218 F HN 0.002 nan 8.300 nan 0.000 0.522 219 c N 4.751 123.658 118.600 0.512 0.000 2.611 219 c HA 0.407 4.970 4.570 -0.011 0.000 0.416 219 c C 0.626 174.952 174.090 0.393 0.000 1.366 219 c CA -0.539 56.031 56.329 0.403 0.000 1.761 219 c CB -0.832 41.842 42.510 0.274 0.000 2.619 219 c HN 0.595 nan 8.230 nan 0.000 0.606 220 R N 2.025 122.640 120.500 0.192 0.000 2.710 220 R HA 0.361 4.694 4.340 -0.011 0.000 0.270 220 R C -1.177 174.968 176.300 -0.259 0.000 1.021 220 R CA -0.656 55.407 56.100 -0.061 0.000 0.889 220 R CB 1.355 31.399 30.300 -0.428 0.000 1.243 220 R HN 0.670 nan 8.270 nan 0.000 0.464 221 N N 2.486 121.110 118.700 -0.127 0.000 2.851 221 N HA 0.257 4.990 4.740 -0.011 0.000 0.248 221 N C -2.030 173.482 175.510 0.002 0.000 1.221 221 N CA -1.780 51.266 53.050 -0.006 0.000 0.847 221 N CB 1.002 39.592 38.487 0.173 0.000 1.150 221 N HN 0.209 nan 8.380 nan 0.000 0.507 222 P HA 0.180 nan 4.420 nan 0.000 0.261 222 P C -0.336 177.122 177.300 0.262 0.000 1.268 222 P CA 0.413 63.519 63.100 0.010 0.000 0.833 222 P CB 0.446 32.007 31.700 -0.231 0.000 1.231 223 D N -1.652 118.966 120.400 0.363 0.000 2.571 223 D HA 0.189 4.822 4.640 -0.011 0.000 0.239 223 D C 1.111 177.546 176.300 0.224 0.000 1.267 223 D CA -0.489 53.702 54.000 0.319 0.000 0.823 223 D CB -0.752 40.281 40.800 0.389 0.000 1.056 223 D HN 0.071 nan 8.370 nan 0.000 0.494 224 G N 1.163 110.083 108.800 0.199 0.000 2.249 224 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.273 224 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.273 224 G C -0.300 174.693 174.900 0.155 0.000 1.036 224 G CA 0.139 45.326 45.100 0.146 0.000 0.824 224 G HN 0.512 nan 8.290 nan 0.000 0.504 225 D N 0.291 120.828 120.400 0.227 0.000 2.346 225 D HA 0.193 4.826 4.640 -0.011 0.000 0.260 225 D C 1.556 177.927 176.300 0.117 0.000 1.252 225 D CA -0.348 53.781 54.000 0.215 0.000 0.895 225 D CB 0.536 41.553 40.800 0.361 0.000 1.097 225 D HN 0.308 nan 8.370 nan 0.000 0.489 226 E N 2.889 123.111 120.200 0.037 0.000 2.267 226 E HA -0.220 4.123 4.350 -0.011 0.000 0.197 226 E C 1.262 177.763 176.600 -0.165 0.000 0.998 226 E CA 0.757 57.127 56.400 -0.051 0.000 0.830 226 E CB 0.280 29.945 29.700 -0.059 0.000 0.751 226 E HN 0.571 nan 8.360 nan 0.000 0.491 227 E N 0.097 120.198 120.200 -0.165 0.000 2.107 227 E HA -0.017 4.326 4.350 -0.011 0.000 0.191 227 E C 0.827 177.245 176.600 -0.303 0.000 0.982 227 E CA 1.034 57.225 56.400 -0.348 0.000 0.809 227 E CB 0.151 29.454 29.700 -0.662 0.000 0.756 227 E HN 0.254 nan 8.360 nan 0.000 0.459 228 G N -1.075 107.714 108.800 -0.018 0.000 2.298 228 G HA2 -0.079 3.874 3.960 -0.011 0.000 0.309 228 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.309 228 G C -0.507 174.691 174.900 0.497 0.000 1.279 228 G CA -0.496 44.660 45.100 0.092 0.000 1.042 228 G HN 0.672 nan 8.290 nan 0.000 0.480 229 V N -0.561 119.650 119.914 0.495 0.000 2.872 229 V HA 0.715 4.828 4.120 -0.011 0.000 0.307 229 V C 0.494 176.929 176.094 0.567 0.000 1.072 229 V CA 0.662 63.200 62.300 0.397 0.000 1.148 229 V CB 0.505 32.463 31.823 0.224 0.000 0.954 229 V HN 1.768 nan 8.190 nan 0.000 0.490 230 W N 2.710 124.181 121.300 0.284 0.000 2.988 230 W HA 0.774 5.428 4.660 -0.011 0.000 0.355 230 W C -1.094 175.513 176.519 0.146 0.000 1.233 230 W CA -0.764 56.666 57.345 0.141 0.000 1.176 230 W CB 0.741 30.116 29.460 -0.142 0.000 1.477 230 W HN 1.123 nan 8.180 nan 0.000 0.582 231 c N -0.957 117.797 118.600 0.257 0.000 3.239 231 c HA 0.646 5.209 4.570 -0.011 0.000 0.317 231 c C -0.752 173.321 174.090 -0.027 0.000 1.310 231 c CA -0.980 55.215 56.329 -0.222 0.000 1.371 231 c CB 0.676 43.026 42.510 -0.268 0.000 1.714 231 c HN 0.604 nan 8.230 nan 0.000 0.473 232 Y N 1.416 121.652 120.300 -0.107 0.000 2.597 232 Y HA 0.451 4.994 4.550 -0.012 0.000 0.336 232 Y C 1.046 176.937 175.900 -0.014 0.000 1.216 232 Y CA 0.550 58.677 58.100 0.044 0.000 1.463 232 Y CB 0.447 38.876 38.460 -0.052 0.000 1.303 232 Y HN 0.844 nan 8.280 nan 0.000 0.576 233 V N -0.376 119.673 119.914 0.226 0.000 3.040 233 V HA 0.944 5.058 4.120 -0.011 0.000 0.312 233 V C -0.035 176.117 176.094 0.097 0.000 1.115 233 V CA -1.622 60.746 62.300 0.113 0.000 0.998 233 V CB 1.266 33.139 31.823 0.085 0.000 1.042 233 V HN 0.996 nan 8.190 nan 0.000 0.433 234 A N 1.485 124.339 122.820 0.058 0.000 2.555 234 A HA 0.669 4.982 4.320 -0.011 0.000 0.233 234 A C 1.102 178.717 177.584 0.051 0.000 1.060 234 A CA 1.098 53.162 52.037 0.045 0.000 0.759 234 A CB -0.591 18.428 19.000 0.032 0.000 0.995 234 A HN 2.881 nan 8.150 nan 0.000 0.506 235 G N 1.346 110.174 108.800 0.046 0.000 2.295 235 G HA2 0.129 4.083 3.960 -0.011 0.000 0.155 235 G HA3 0.129 4.083 3.960 -0.011 0.000 0.155 235 G C -0.614 174.315 174.900 0.048 0.000 1.307 235 G CA -0.288 44.840 45.100 0.047 0.000 1.140 235 G HN 0.812 nan 8.290 nan 0.000 0.470 236 K N 1.620 122.056 120.400 0.060 0.000 2.202 236 K HA 0.482 4.795 4.320 -0.011 0.000 0.264 236 K C -2.419 174.224 176.600 0.072 0.000 1.010 236 K CA -1.323 55.000 56.287 0.060 0.000 0.940 236 K CB 0.805 33.348 32.500 0.071 0.000 0.983 236 K HN 0.112 nan 8.250 nan 0.000 0.475 237 P HA -0.101 nan 4.420 nan 0.000 0.256 237 P C 0.440 177.795 177.300 0.093 0.000 1.173 237 P CA 1.199 64.327 63.100 0.047 0.000 0.768 237 P CB 0.241 31.959 31.700 0.031 0.000 0.758 238 G N 2.408 111.276 108.800 0.114 0.000 2.176 238 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.232 238 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.232 238 G C -0.008 175.161 174.900 0.449 0.000 0.986 238 G CA -0.422 44.840 45.100 0.270 0.000 0.643 238 G HN 0.463 nan 8.290 nan 0.000 0.522 239 D N 0.645 121.229 120.400 0.307 0.000 2.443 239 D HA 0.540 5.173 4.640 -0.011 0.000 0.239 239 D C 0.487 177.023 176.300 0.394 0.000 1.136 239 D CA 1.030 55.176 54.000 0.242 0.000 0.879 239 D CB 0.317 41.193 40.800 0.127 0.000 1.195 239 D HN 0.651 nan 8.370 nan 0.000 0.443 240 F N -1.195 118.827 119.950 0.120 0.000 2.686 240 F HA 0.758 5.279 4.527 -0.010 0.000 0.311 240 F C -0.368 175.400 175.800 -0.054 0.000 1.128 240 F CA -1.026 57.002 58.000 0.047 0.000 0.946 240 F CB 1.255 40.217 39.000 -0.063 0.000 1.336 240 F HN 0.306 nan 8.300 nan 0.000 0.457 241 G N -0.032 108.841 108.800 0.121 0.000 2.694 241 G HA2 0.579 4.532 3.960 -0.011 0.000 0.290 241 G HA3 0.579 4.532 3.960 -0.011 0.000 0.290 241 G C -2.588 172.350 174.900 0.063 0.000 1.386 241 G CA -0.998 44.090 45.100 -0.021 0.000 0.872 241 G HN 0.663 nan 8.290 nan 0.000 0.475 242 Y N -0.848 119.622 120.300 0.283 0.000 2.376 242 Y HA 0.519 5.062 4.550 -0.012 0.000 0.325 242 Y C 0.858 176.906 175.900 0.247 0.000 1.199 242 Y CA -0.517 57.778 58.100 0.325 0.000 1.206 242 Y CB 1.502 40.132 38.460 0.284 0.000 1.229 242 Y HN 0.515 nan 8.280 nan 0.000 0.480 243 c N 0.993 119.829 118.600 0.392 0.000 2.358 243 c HA 0.277 4.840 4.570 -0.011 0.000 0.354 243 c C 0.015 174.197 174.090 0.154 0.000 1.183 243 c CA -0.874 55.590 56.329 0.224 0.000 2.150 243 c CB 1.012 43.619 42.510 0.162 0.000 2.361 243 c HN 0.721 nan 8.230 nan 0.000 0.535 244 D N 1.989 122.423 120.400 0.058 0.000 2.441 244 D HA 0.450 5.083 4.640 -0.011 0.000 0.221 244 D C -0.598 175.606 176.300 -0.159 0.000 1.156 244 D CA 0.253 54.244 54.000 -0.015 0.000 0.896 244 D CB -0.098 40.696 40.800 -0.010 0.000 1.028 244 D HN 0.397 nan 8.370 nan 0.000 0.509 245 L N 2.782 123.797 121.223 -0.346 0.000 2.330 245 L HA 0.394 4.728 4.340 -0.011 0.000 0.271 245 L C 0.956 177.445 176.870 -0.636 0.000 1.013 245 L CA -0.927 53.557 54.840 -0.593 0.000 0.816 245 L CB 1.761 43.272 42.059 -0.914 0.000 1.287 245 L HN 0.290 nan 8.230 nan 0.000 0.435 246 N N 1.632 120.081 118.700 -0.420 0.000 3.050 246 N HA 0.077 4.810 4.740 -0.011 0.000 0.289 246 N C -0.959 174.429 175.510 -0.203 0.000 1.209 246 N CA -0.410 52.498 53.050 -0.237 0.000 1.154 246 N CB 0.119 38.531 38.487 -0.125 0.000 1.444 246 N HN 0.327 nan 8.380 nan 0.000 0.529 247 Y N 0.453 120.739 120.300 -0.023 0.000 2.683 247 Y HA -0.057 4.486 4.550 -0.012 0.000 0.340 247 Y C 1.332 177.232 175.900 -0.001 0.000 1.245 247 Y CA -0.440 57.653 58.100 -0.012 0.000 1.485 247 Y CB 0.284 38.739 38.460 -0.009 0.000 1.328 247 Y HN 0.294 nan 8.280 nan 0.000 0.603 248 c N 3.293 122.001 118.600 0.179 0.000 2.611 248 c HA 0.005 4.568 4.570 -0.011 0.000 0.416 248 c C 0.925 175.074 174.090 0.099 0.000 1.366 248 c CA -0.765 55.626 56.329 0.103 0.000 1.761 248 c CB -1.147 41.409 42.510 0.077 0.000 2.619 248 c HN 0.776 nan 8.230 nan 0.000 0.606 249 E N 1.964 122.206 120.200 0.071 0.000 2.415 249 E HA 0.042 4.385 4.350 -0.011 0.000 0.263 249 E C -0.061 176.567 176.600 0.046 0.000 0.995 249 E CA 0.434 56.871 56.400 0.062 0.000 0.915 249 E CB 0.424 30.154 29.700 0.050 0.000 0.951 249 E HN 0.741 nan 8.360 nan 0.000 0.449 250 E N 3.114 123.341 120.200 0.045 0.000 2.182 250 E HA 0.394 4.737 4.350 -0.011 0.000 0.258 250 E C -1.498 175.102 176.600 -0.001 0.000 0.879 250 E CA -0.837 55.574 56.400 0.019 0.000 0.754 250 E CB 1.210 30.925 29.700 0.024 0.000 1.162 250 E HN 0.580 nan 8.360 nan 0.000 0.419 251 A N 4.904 127.706 122.820 -0.030 0.000 2.671 251 A HA 0.103 4.416 4.320 -0.011 0.000 0.306 251 A C 1.060 178.562 177.584 -0.136 0.000 1.473 251 A CA -0.261 51.743 52.037 -0.055 0.000 1.155 251 A CB 0.253 19.226 19.000 -0.046 0.000 1.123 251 A HN 0.631 nan 8.150 nan 0.000 0.545 252 V N 2.897 122.683 119.914 -0.213 0.000 2.490 252 V HA -0.130 3.983 4.120 -0.011 0.000 0.250 252 V C 1.265 177.149 176.094 -0.350 0.000 1.061 252 V CA 2.138 64.176 62.300 -0.436 0.000 1.064 252 V CB -0.495 30.798 31.823 -0.884 0.000 0.670 252 V HN 0.860 nan 8.190 nan 0.000 0.461 253 E N 1.729 121.788 120.200 -0.235 0.000 1.858 253 E HA 0.162 4.506 4.350 -0.011 0.000 0.267 253 E C -0.165 176.343 176.600 -0.155 0.000 1.215 253 E CA -0.080 56.205 56.400 -0.191 0.000 0.952 253 E CB 0.114 29.731 29.700 -0.139 0.000 1.058 253 E HN 0.672 nan 8.360 nan 0.000 0.407 275 S N 0.206 115.944 115.700 0.064 0.000 2.620 275 S HA 0.332 4.795 4.470 -0.011 0.000 0.244 275 S C -0.812 173.858 174.600 0.117 0.000 1.192 275 S CA -0.547 57.699 58.200 0.077 0.000 1.148 275 S CB 0.348 63.588 63.200 0.067 0.000 1.106 275 S HN 0.602 nan 8.310 nan 0.000 0.474 276 E N 3.645 123.910 120.200 0.108 0.000 2.406 276 E HA 0.049 4.392 4.350 -0.011 0.000 0.247 276 E C -1.129 175.597 176.600 0.210 0.000 1.160 276 E CA 0.596 57.069 56.400 0.121 0.000 0.950 276 E CB 0.160 29.904 29.700 0.073 0.000 0.993 276 E HN 0.606 nan 8.360 nan 0.000 0.472 277 Y N 1.928 122.264 120.300 0.060 0.000 2.519 277 Y HA 0.222 4.765 4.550 -0.011 0.000 0.336 277 Y C -1.170 174.771 175.900 0.068 0.000 1.089 277 Y CA -0.704 57.442 58.100 0.076 0.000 1.025 277 Y CB 1.793 40.304 38.460 0.085 0.000 1.318 277 Y HN 0.317 nan 8.280 nan 0.000 0.452 278 Q N 2.149 121.667 119.800 -0.469 0.000 2.375 278 Q HA 0.432 4.765 4.340 -0.011 0.000 0.271 278 Q C -1.046 174.707 176.000 -0.413 0.000 1.074 278 Q CA -1.152 54.480 55.803 -0.284 0.000 0.808 278 Q CB 2.224 30.872 28.738 -0.150 0.000 1.327 278 Q HN 0.730 nan 8.270 nan 0.000 0.441 279 T N -0.456 114.040 114.554 -0.096 0.000 2.761 279 T HA 0.196 4.539 4.350 -0.011 0.000 0.296 279 T C 0.257 174.930 174.700 -0.046 0.000 0.934 279 T CA -0.327 61.789 62.100 0.027 0.000 1.091 279 T CB 0.268 69.223 68.868 0.144 0.000 0.896 279 T HN 0.605 nan 8.240 nan 0.000 0.515 280 F N 2.727 122.509 119.950 -0.281 0.000 2.335 280 F HA 0.362 4.882 4.527 -0.011 0.000 0.296 280 F C -0.032 175.428 175.800 -0.567 0.000 1.091 280 F CA -0.377 57.319 58.000 -0.506 0.000 1.399 280 F CB 0.245 38.775 39.000 -0.783 0.000 1.067 280 F HN 0.525 nan 8.300 nan 0.000 0.520 281 F N 0.345 120.174 119.950 -0.203 0.000 2.440 281 F HA 0.251 4.772 4.527 -0.010 0.000 0.328 281 F C 0.382 176.093 175.800 -0.148 0.000 1.070 281 F CA -1.242 56.576 58.000 -0.303 0.000 1.011 281 F CB 0.102 38.745 39.000 -0.595 0.000 1.226 281 F HN -0.305 nan 8.300 nan 0.000 0.491 282 N N 2.818 121.583 118.700 0.109 0.000 2.431 282 N HA 0.132 4.865 4.740 -0.011 0.000 0.265 282 N C -1.983 173.657 175.510 0.217 0.000 1.184 282 N CA -1.763 51.353 53.050 0.109 0.000 0.943 282 N CB 1.090 39.615 38.487 0.064 0.000 1.080 282 N HN 0.165 nan 8.380 nan 0.000 0.477 283 P HA -0.115 nan 4.420 nan 0.000 0.217 283 P C 0.688 178.113 177.300 0.209 0.000 1.148 283 P CA 1.228 64.479 63.100 0.251 0.000 0.828 283 P CB 0.187 31.997 31.700 0.184 0.000 0.783 284 A N -0.820 122.096 122.820 0.158 0.000 2.067 284 A HA -0.123 4.190 4.320 -0.011 0.000 0.219 284 A C 2.053 179.740 177.584 0.172 0.000 1.158 284 A CA 2.212 54.329 52.037 0.133 0.000 0.661 284 A CB -1.460 17.596 19.000 0.093 0.000 0.801 284 A HN 0.360 nan 8.150 nan 0.000 0.452 285 T N -5.324 109.361 114.554 0.220 0.000 3.018 285 T HA 0.131 4.474 4.350 -0.011 0.000 0.246 285 T C 1.517 176.480 174.700 0.439 0.000 1.026 285 T CA 0.576 62.852 62.100 0.294 0.000 1.081 285 T CB -0.335 68.671 68.868 0.229 0.000 0.970 285 T HN 0.148 nan 8.240 nan 0.000 0.475 286 F N 3.131 123.188 119.950 0.179 0.000 2.367 286 F HA 0.429 4.950 4.527 -0.011 0.000 0.298 286 F C 1.428 177.409 175.800 0.302 0.000 1.094 286 F CA 0.467 58.556 58.000 0.149 0.000 1.409 286 F CB -0.517 38.496 39.000 0.022 0.000 1.064 286 F HN 0.582 nan 8.300 nan 0.000 0.528 287 G N -0.115 108.828 108.800 0.238 0.000 2.728 287 G HA2 -0.098 3.855 3.960 -0.011 0.000 0.294 287 G HA3 -0.098 3.855 3.960 -0.011 0.000 0.294 287 G C -0.365 174.611 174.900 0.126 0.000 1.342 287 G CA -0.434 44.714 45.100 0.080 0.000 0.866 287 G HN 0.786 nan 8.290 nan 0.000 0.534 288 S N -0.831 114.908 115.700 0.065 0.000 2.693 288 S HA 0.828 5.292 4.470 -0.011 0.000 0.276 288 S C 1.311 176.056 174.600 0.243 0.000 1.192 288 S CA 0.804 59.090 58.200 0.142 0.000 0.994 288 S CB 1.786 65.029 63.200 0.071 0.000 1.012 288 S HN 2.884 nan 8.310 nan 0.000 0.550 289 G N 0.062 109.062 108.800 0.333 0.000 2.336 289 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.194 289 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.194 289 G C 0.642 175.676 174.900 0.223 0.000 0.999 289 G CA 0.284 45.586 45.100 0.336 0.000 0.669 289 G HN 0.697 nan 8.290 nan 0.000 0.482 290 E N 0.669 121.091 120.200 0.369 0.000 2.047 290 E HA 0.084 4.427 4.350 -0.011 0.000 0.191 290 E C 2.821 179.588 176.600 0.279 0.000 0.987 290 E CA 1.447 58.095 56.400 0.414 0.000 0.799 290 E CB -0.216 29.832 29.700 0.580 0.000 0.752 290 E HN 0.682 nan 8.360 nan 0.000 0.449 291 A N 0.842 123.837 122.820 0.291 0.000 1.986 291 A HA -0.234 4.079 4.320 -0.011 0.000 0.220 291 A C 1.740 179.399 177.584 0.126 0.000 1.171 291 A CA 2.140 54.334 52.037 0.263 0.000 0.640 291 A CB -0.377 18.757 19.000 0.224 0.000 0.811 291 A HN 0.304 nan 8.150 nan 0.000 0.451 292 D N -1.533 118.928 120.400 0.101 0.000 2.369 292 D HA 0.105 4.738 4.640 -0.011 0.000 0.211 292 D C 0.747 177.113 176.300 0.110 0.000 1.077 292 D CA 0.327 54.393 54.000 0.109 0.000 0.842 292 D CB -0.233 40.686 40.800 0.197 0.000 0.947 292 D HN 0.606 nan 8.370 nan 0.000 0.509 293 c N -0.815 117.741 118.600 -0.073 0.000 2.641 293 c HA 0.519 5.082 4.570 -0.011 0.000 0.412 293 c C 1.962 175.984 174.090 -0.114 0.000 1.312 293 c CA 0.092 56.351 56.329 -0.116 0.000 1.838 293 c CB -0.142 42.244 42.510 -0.207 0.000 2.682 293 c HN 0.566 nan 8.230 nan 0.000 0.627 294 G N 2.305 111.112 108.800 0.012 0.000 2.166 294 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.260 294 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.260 294 G C -0.248 174.802 174.900 0.250 0.000 0.986 294 G CA 0.542 45.643 45.100 0.001 0.000 0.683 294 G HN 1.051 nan 8.290 nan 0.000 0.527 295 L N 0.942 122.281 121.223 0.194 0.000 2.301 295 L HA 0.449 4.782 4.340 -0.011 0.000 0.278 295 L C 0.814 177.596 176.870 -0.148 0.000 1.022 295 L CA -0.904 53.988 54.840 0.087 0.000 0.854 295 L CB 1.060 43.135 42.059 0.026 0.000 1.226 295 L HN 0.096 nan 8.230 nan 0.000 0.429 296 R N 3.441 123.957 120.500 0.026 0.000 2.442 296 R HA 0.136 4.469 4.340 -0.011 0.000 0.291 296 R C -1.600 174.607 176.300 -0.155 0.000 1.069 296 R CA -1.533 54.499 56.100 -0.113 0.000 1.022 296 R CB 0.554 30.869 30.300 0.025 0.000 0.976 296 R HN 0.273 nan 8.270 nan 0.000 0.443 297 P HA -0.152 nan 4.420 nan 0.000 0.216 297 P C 0.647 177.820 177.300 -0.212 0.000 1.150 297 P CA 1.278 64.248 63.100 -0.217 0.000 0.837 297 P CB 0.231 31.801 31.700 -0.217 0.000 0.786 298 L N -3.994 117.074 121.223 -0.258 0.000 2.591 298 L HA 0.114 4.447 4.340 -0.011 0.000 0.228 298 L C 1.235 177.665 176.870 -0.734 0.000 1.133 298 L CA 0.510 55.065 54.840 -0.475 0.000 0.880 298 L CB -0.223 41.488 42.059 -0.579 0.000 1.033 298 L HN -0.029 nan 8.230 nan 0.000 0.450 299 F N -0.766 119.132 119.950 -0.086 0.000 2.009 299 F HA 0.119 4.639 4.527 -0.012 0.000 0.228 299 F C 2.162 177.967 175.800 0.009 0.000 1.168 299 F CA -0.248 57.739 58.000 -0.022 0.000 1.286 299 F CB -0.199 38.808 39.000 0.012 0.000 1.725 299 F HN -0.294 nan 8.300 nan 0.000 0.418 300 E N 0.973 121.327 120.200 0.257 0.000 2.097 300 E HA -0.195 4.149 4.350 -0.011 0.000 0.196 300 E C 1.737 178.378 176.600 0.068 0.000 1.000 300 E CA 1.556 58.051 56.400 0.158 0.000 0.804 300 E CB -0.233 29.569 29.700 0.169 0.000 0.740 300 E HN 0.197 nan 8.360 nan 0.000 0.454 301 K N 0.106 120.518 120.400 0.020 0.000 2.283 301 K HA -0.038 4.276 4.320 -0.011 0.000 0.202 301 K C 1.050 177.635 176.600 -0.025 0.000 1.048 301 K CA 0.899 57.177 56.287 -0.016 0.000 0.948 301 K CB 0.180 32.648 32.500 -0.054 0.000 0.742 301 K HN -0.027 nan 8.250 nan 0.000 0.458 302 K N -0.145 120.232 120.400 -0.039 0.000 2.372 302 K HA 0.168 4.481 4.320 -0.011 0.000 0.200 302 K C -0.235 176.355 176.600 -0.016 0.000 1.022 302 K CA 0.136 56.394 56.287 -0.049 0.000 1.125 302 K CB 0.862 33.298 32.500 -0.107 0.000 0.855 302 K HN -0.102 nan 8.250 nan 0.000 0.524 303 S N 0.746 116.457 115.700 0.019 0.000 3.641 303 S HA -0.167 4.297 4.470 -0.011 0.000 0.346 303 S C -0.101 174.531 174.600 0.053 0.000 1.074 303 S CA 0.539 58.763 58.200 0.040 0.000 1.026 303 S CB -1.857 61.357 63.200 0.024 0.000 0.908 303 S HN 0.326 nan 8.310 nan 0.000 0.479 304 L N 0.755 122.024 121.223 0.075 0.000 2.317 304 L HA 0.521 4.854 4.340 -0.011 0.000 0.281 304 L C 0.607 177.641 176.870 0.274 0.000 1.024 304 L CA -0.504 54.405 54.840 0.115 0.000 0.810 304 L CB 1.220 43.287 42.059 0.013 0.000 1.240 304 L HN 0.154 nan 8.230 nan 0.000 0.427 305 E N 1.266 121.611 120.200 0.242 0.000 2.249 305 E HA 0.158 4.501 4.350 -0.011 0.000 0.280 305 E C -0.950 175.817 176.600 0.279 0.000 1.016 305 E CA -0.720 55.822 56.400 0.236 0.000 0.830 305 E CB 1.476 31.256 29.700 0.132 0.000 1.081 305 E HN 0.590 nan 8.360 nan 0.000 0.395 306 D N 1.324 121.757 120.400 0.055 0.000 2.363 306 D HA -0.086 4.547 4.640 -0.011 0.000 0.240 306 D C 0.874 177.168 176.300 -0.010 0.000 1.236 306 D CA -0.197 53.691 54.000 -0.187 0.000 0.927 306 D CB 0.696 41.039 40.800 -0.762 0.000 1.150 306 D HN 0.410 nan 8.370 nan 0.000 0.458 307 K N -1.126 119.269 120.400 -0.009 0.000 2.362 307 K HA -0.114 4.199 4.320 -0.011 0.000 0.200 307 K C 0.841 177.454 176.600 0.021 0.000 1.046 307 K CA 1.417 57.719 56.287 0.026 0.000 0.952 307 K CB -0.430 32.087 32.500 0.028 0.000 0.753 307 K HN 0.573 nan 8.250 nan 0.000 0.466 308 T N -2.001 112.559 114.554 0.011 0.000 3.144 308 T HA 0.117 4.460 4.350 -0.011 0.000 0.290 308 T C 1.207 175.944 174.700 0.063 0.000 0.966 308 T CA -0.278 61.841 62.100 0.033 0.000 0.907 308 T CB 0.313 69.194 68.868 0.023 0.000 1.152 308 T HN 0.460 nan 8.240 nan 0.000 0.532 309 E N 1.981 122.231 120.200 0.083 0.000 2.150 309 E HA -0.107 4.236 4.350 -0.011 0.000 0.193 309 E C 2.176 178.815 176.600 0.065 0.000 0.985 309 E CA 0.428 56.907 56.400 0.131 0.000 0.814 309 E CB -0.306 29.516 29.700 0.205 0.000 0.752 309 E HN 0.350 nan 8.360 nan 0.000 0.466 310 R N 0.836 121.367 120.500 0.052 0.000 2.127 310 R HA -0.131 4.202 4.340 -0.011 0.000 0.238 310 R C 2.319 178.649 176.300 0.049 0.000 1.134 310 R CA 1.428 57.552 56.100 0.040 0.000 0.975 310 R CB -0.244 30.078 30.300 0.038 0.000 0.865 310 R HN 0.360 nan 8.270 nan 0.000 0.447 311 E N 0.897 121.131 120.200 0.057 0.000 2.219 311 E HA -0.208 4.135 4.350 -0.011 0.000 0.198 311 E C 1.748 178.397 176.600 0.081 0.000 0.998 311 E CA 0.934 57.375 56.400 0.068 0.000 0.818 311 E CB -0.012 29.732 29.700 0.073 0.000 0.741 311 E HN 0.354 nan 8.360 nan 0.000 0.477 312 L N 0.074 121.340 121.223 0.072 0.000 2.275 312 L HA -0.134 4.199 4.340 -0.011 0.000 0.215 312 L C 1.861 178.800 176.870 0.115 0.000 1.119 312 L CA 0.636 55.518 54.840 0.070 0.000 0.790 312 L CB -0.079 41.992 42.059 0.019 0.000 0.919 312 L HN 0.161 nan 8.230 nan 0.000 0.443 313 L N -1.258 120.037 121.223 0.119 0.000 2.769 313 L HA 0.226 4.559 4.340 -0.011 0.000 0.240 313 L C -0.032 177.022 176.870 0.308 0.000 1.163 313 L CA -0.148 54.800 54.840 0.180 0.000 0.962 313 L CB 0.205 42.303 42.059 0.065 0.000 1.258 313 L HN 0.036 nan 8.230 nan 0.000 0.513 314 E N 0.634 120.951 120.200 0.195 0.000 2.171 314 E HA 0.265 4.608 4.350 -0.011 0.000 0.271 314 E C -0.097 176.208 176.600 -0.492 0.000 0.916 314 E CA -0.301 56.074 56.400 -0.041 0.000 0.774 314 E CB 1.481 31.170 29.700 -0.018 0.000 1.128 314 E HN 0.119 nan 8.360 nan 0.000 0.403 315 S N 2.461 117.544 115.700 -1.028 0.000 2.560 315 S HA -0.041 4.423 4.470 -0.011 0.000 0.284 315 S C -0.086 174.291 174.600 -0.372 0.000 1.327 315 S CA -0.561 56.911 58.200 -1.214 0.000 1.055 315 S CB 0.229 62.951 63.200 -0.797 0.000 0.868 315 S HN 0.543 nan 8.310 nan 0.000 0.506 316 Y N 3.853 123.976 120.300 -0.294 0.000 2.680 316 Y HA 0.262 4.806 4.550 -0.010 0.000 0.356 316 Y C 0.773 176.643 175.900 -0.051 0.000 1.122 316 Y CA -1.435 56.627 58.100 -0.065 0.000 1.509 316 Y CB -0.729 37.778 38.460 0.078 0.000 1.245 316 Y HN 0.681 nan 8.280 nan 0.000 0.513 317 I N 4.710 125.104 120.570 -0.294 0.000 3.384 317 I HA -0.206 3.957 4.170 -0.011 0.000 0.310 317 I C 1.188 177.019 176.117 -0.477 0.000 1.279 317 I CA 0.912 62.028 61.300 -0.306 0.000 1.283 317 I CB -1.179 36.721 38.000 -0.167 0.000 1.011 317 I HN 0.702 nan 8.210 nan 0.000 0.566 318 D N 1.136 120.941 120.400 -0.992 0.000 3.245 318 D HA -0.241 4.393 4.640 -0.011 0.000 0.196 318 D C 0.960 176.831 176.300 -0.716 0.000 1.370 318 D CA 1.791 55.117 54.000 -1.123 0.000 1.087 318 D CB -0.937 39.614 40.800 -0.415 0.000 0.612 318 D HN 0.522 nan 8.370 nan 0.000 0.704 319 G N -0.507 108.138 108.800 -0.257 0.000 2.564 319 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.273 319 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.273 319 G C 0.186 175.110 174.900 0.040 0.000 1.242 319 G CA 1.518 46.568 45.100 -0.083 0.000 0.951 319 G HN 0.839 nan 8.290 nan 0.000 0.564 417 V N 5.138 125.052 119.914 0.001 0.000 2.372 417 V HA 0.192 4.305 4.120 -0.011 0.000 0.261 417 V C 0.468 176.563 176.094 0.001 0.000 1.055 417 V CA -0.451 61.856 62.300 0.012 0.000 0.930 417 V CB 0.328 32.175 31.823 0.040 0.000 1.031 417 V HN 0.524 nan 8.190 nan 0.000 0.479 418 E N 2.900 123.089 120.200 -0.018 0.000 2.392 418 E HA 0.253 4.596 4.350 -0.011 0.000 0.256 418 E C 0.798 177.398 176.600 0.001 0.000 1.145 418 E CA -0.010 56.380 56.400 -0.016 0.000 0.929 418 E CB 0.826 30.510 29.700 -0.026 0.000 0.998 418 E HN 0.738 nan 8.360 nan 0.000 0.442 419 G N 0.554 109.357 108.800 0.005 0.000 2.321 419 G HA2 0.238 4.191 3.960 -0.011 0.000 0.237 419 G HA3 0.238 4.191 3.960 -0.011 0.000 0.237 419 G C 0.041 174.932 174.900 -0.016 0.000 1.282 419 G CA 0.307 45.404 45.100 -0.005 0.000 0.886 419 G HN 0.419 nan 8.290 nan 0.000 0.528 420 S N 0.658 116.340 115.700 -0.029 0.000 2.794 420 S HA 0.508 4.971 4.470 -0.011 0.000 0.299 420 S C -1.148 173.423 174.600 -0.048 0.000 1.179 420 S CA -1.053 57.131 58.200 -0.026 0.000 0.838 420 S CB 1.611 64.803 63.200 -0.012 0.000 1.206 420 S HN 0.409 nan 8.310 nan 0.000 0.523 421 D N 1.700 122.082 120.400 -0.031 0.000 2.425 421 D HA 0.534 5.167 4.640 -0.011 0.000 0.247 421 D C 0.525 176.812 176.300 -0.021 0.000 1.147 421 D CA 0.367 54.346 54.000 -0.036 0.000 0.879 421 D CB 1.007 41.821 40.800 0.024 0.000 1.179 421 D HN 0.841 nan 8.370 nan 0.000 0.456 422 A N 3.073 125.859 122.820 -0.057 0.000 2.466 422 A HA 0.113 4.426 4.320 -0.011 0.000 0.238 422 A C 0.509 178.162 177.584 0.115 0.000 1.074 422 A CA -0.215 51.807 52.037 -0.026 0.000 0.774 422 A CB 0.208 19.145 19.000 -0.104 0.000 1.015 422 A HN 0.546 nan 8.150 nan 0.000 0.498 423 E N 0.783 121.015 120.200 0.052 0.000 2.373 423 E HA 0.236 4.580 4.350 -0.011 0.000 0.263 423 E C -0.233 176.431 176.600 0.108 0.000 1.073 423 E CA -0.681 55.786 56.400 0.111 0.000 0.894 423 E CB 0.557 30.377 29.700 0.200 0.000 1.008 423 E HN 0.458 nan 8.360 nan 0.000 0.420 424 I N 2.146 122.730 120.570 0.023 0.000 2.821 424 I HA -0.090 4.074 4.170 -0.011 0.000 0.294 424 I C 1.510 177.692 176.117 0.107 0.000 1.210 424 I CA 1.246 62.534 61.300 -0.020 0.000 1.430 424 I CB -0.831 37.142 38.000 -0.044 0.000 1.356 424 I HN 0.972 nan 8.210 nan 0.000 0.563 425 G N 5.373 114.226 108.800 0.089 0.000 2.179 425 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.260 425 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.260 425 G C 0.952 175.870 174.900 0.030 0.000 0.977 425 G CA 0.507 45.619 45.100 0.021 0.000 0.641 425 G HN 0.594 nan 8.290 nan 0.000 0.533 426 M N 0.143 119.719 119.600 -0.040 0.000 2.296 426 M HA 0.216 4.690 4.480 -0.011 0.000 0.265 426 M C 1.454 177.356 176.300 -0.663 0.000 1.064 426 M CA 1.939 57.005 55.300 -0.390 0.000 1.109 426 M CB 0.214 32.601 32.600 -0.355 0.000 1.396 426 M HN 0.341 nan 8.290 nan 0.000 0.430 427 S N -0.024 115.272 115.700 -0.673 0.000 2.407 427 S HA 0.308 4.771 4.470 -0.011 0.000 0.166 427 S C -2.097 171.865 174.600 -1.064 0.000 1.445 427 S CA -1.085 56.474 58.200 -1.068 0.000 1.260 427 S CB 0.468 63.312 63.200 -0.593 0.000 1.401 427 S HN 0.200 nan 8.310 nan 0.000 0.379 428 P HA 0.053 nan 4.420 nan 0.000 0.239 428 P C 0.598 177.724 177.300 -0.288 0.000 1.184 428 P CA 0.236 63.042 63.100 -0.489 0.000 0.760 428 P CB -0.453 31.049 31.700 -0.330 0.000 0.884 429 W N -1.249 120.055 121.300 0.006 0.000 3.290 429 W HA 0.437 5.089 4.660 -0.013 0.000 0.287 429 W C 0.518 177.073 176.519 0.060 0.000 1.288 429 W CA -0.727 56.632 57.345 0.024 0.000 1.725 429 W CB -1.374 28.090 29.460 0.007 0.000 1.103 429 W HN -0.162 nan 8.180 nan 0.000 0.670 430 Q N 2.017 121.851 119.800 0.056 0.000 2.289 430 Q HA 0.290 4.624 4.340 -0.011 0.000 0.273 430 Q C -0.711 175.422 176.000 0.221 0.000 1.029 430 Q CA 0.309 56.206 55.803 0.157 0.000 0.896 430 Q CB 0.864 29.644 28.738 0.071 0.000 1.182 430 Q HN 0.120 nan 8.270 nan 0.000 0.385 431 V N 5.526 125.586 119.914 0.243 0.000 2.656 431 V HA 0.468 4.581 4.120 -0.011 0.000 0.307 431 V C -0.357 175.859 176.094 0.203 0.000 1.051 431 V CA -0.771 61.655 62.300 0.210 0.000 0.893 431 V CB 1.956 33.881 31.823 0.171 0.000 0.999 431 V HN 0.835 nan 8.190 nan 0.000 0.426 432 M N 4.929 124.621 119.600 0.154 0.000 2.238 432 M HA 0.522 4.995 4.480 -0.011 0.000 0.350 432 M C -1.003 175.297 176.300 0.000 0.000 1.138 432 M CA -0.632 54.675 55.300 0.012 0.000 1.040 432 M CB 1.671 34.213 32.600 -0.098 0.000 1.639 432 M HN 0.439 nan 8.290 nan 0.000 0.451 433 L N 4.103 125.257 121.223 -0.115 0.000 2.272 433 L HA 0.599 4.932 4.340 -0.011 0.000 0.289 433 L C -1.650 175.080 176.870 -0.234 0.000 1.032 433 L CA 0.196 54.996 54.840 -0.066 0.000 0.810 433 L CB 0.330 42.373 42.059 -0.026 0.000 1.205 433 L HN 0.459 nan 8.230 nan 0.000 0.422 434 F N 4.144 124.086 119.950 -0.013 0.000 2.492 434 F HA 0.590 5.105 4.527 -0.020 0.000 0.327 434 F C 0.760 176.551 175.800 -0.016 0.000 1.079 434 F CA -0.503 57.483 58.000 -0.023 0.000 0.967 434 F CB 1.426 40.404 39.000 -0.037 0.000 1.169 434 F HN 0.490 nan 8.300 nan 0.000 0.472 435 R N 0.217 120.832 120.500 0.191 0.000 2.650 435 R HA 0.278 4.612 4.340 -0.011 0.000 0.232 435 R C 0.089 176.459 176.300 0.117 0.000 1.247 435 R CA -0.431 55.737 56.100 0.113 0.000 1.061 435 R CB 0.620 30.963 30.300 0.071 0.000 1.279 435 R HN 0.627 nan 8.270 nan 0.000 0.549 436 S N 1.891 117.599 115.700 0.014 0.000 2.509 436 S HA 0.120 4.583 4.470 -0.011 0.000 0.287 436 S C -1.841 172.764 174.600 0.007 0.000 1.248 436 S CA -1.421 56.781 58.200 0.003 0.000 1.089 436 S CB 0.111 63.308 63.200 -0.006 0.000 0.900 436 S HN 0.344 nan 8.310 nan 0.000 0.496 437 P HA 0.081 nan 4.420 nan 0.000 0.268 437 P C -0.541 176.776 177.300 0.027 0.000 1.205 437 P CA -0.306 62.799 63.100 0.009 0.000 0.771 437 P CB 0.354 32.059 31.700 0.008 0.000 0.858 438 Q N 1.535 121.347 119.800 0.021 0.000 2.255 438 Q HA 0.080 4.414 4.340 -0.011 0.000 0.280 438 Q C -0.143 175.929 176.000 0.119 0.000 1.068 438 Q CA 0.729 56.563 55.803 0.053 0.000 0.911 438 Q CB 0.316 29.035 28.738 -0.032 0.000 1.157 438 Q HN 0.452 nan 8.270 nan 0.000 0.380 439 E N 4.013 124.353 120.200 0.233 0.000 2.388 439 E HA 0.139 4.483 4.350 -0.011 0.000 0.289 439 E C -1.836 174.851 176.600 0.145 0.000 0.944 439 E CA -0.786 55.719 56.400 0.175 0.000 0.792 439 E CB 1.021 30.764 29.700 0.072 0.000 1.239 439 E HN 0.512 nan 8.360 nan 0.000 0.412 440 L N 5.536 126.726 121.223 -0.056 0.000 2.462 440 L HA 0.166 4.499 4.340 -0.011 0.000 0.272 440 L C -0.099 176.621 176.870 -0.251 0.000 1.166 440 L CA 0.669 55.196 54.840 -0.522 0.000 0.880 440 L CB 0.397 42.128 42.059 -0.547 0.000 1.142 440 L HN 0.824 nan 8.230 nan 0.000 0.473 441 L N 3.713 124.785 121.223 -0.252 0.000 2.362 441 L HA 0.236 4.569 4.340 -0.011 0.000 0.204 441 L C 0.259 177.102 176.870 -0.045 0.000 1.060 441 L CA 0.180 54.965 54.840 -0.092 0.000 0.827 441 L CB 0.297 42.325 42.059 -0.051 0.000 1.027 441 L HN 0.618 nan 8.230 nan 0.000 0.474 442 c N -1.749 116.800 118.600 -0.085 0.000 3.292 442 c HA 0.578 5.141 4.570 -0.011 0.000 0.338 442 c C 0.292 174.387 174.090 0.008 0.000 1.323 442 c CA -1.127 55.205 56.329 0.004 0.000 1.232 442 c CB 1.042 43.559 42.510 0.011 0.000 1.517 442 c HN 0.415 nan 8.230 nan 0.000 0.470 443 G N 0.219 109.074 108.800 0.093 0.000 2.511 443 G HA2 0.905 4.858 3.960 -0.011 0.000 0.316 443 G HA3 0.905 4.858 3.960 -0.011 0.000 0.316 443 G C -0.590 174.383 174.900 0.120 0.000 1.210 443 G CA 0.424 45.609 45.100 0.141 0.000 0.969 443 G HN 1.688 nan 8.290 nan 0.000 0.492 444 A N -0.862 122.050 122.820 0.153 0.000 2.511 444 A HA 0.843 5.156 4.320 -0.011 0.000 0.293 444 A C -0.496 177.202 177.584 0.189 0.000 1.098 444 A CA 0.142 52.268 52.037 0.147 0.000 0.643 444 A CB 0.962 20.032 19.000 0.117 0.000 1.302 444 A HN 2.131 nan 8.150 nan 0.000 0.446 445 S N -0.632 115.181 115.700 0.189 0.000 2.540 445 S HA 0.656 5.119 4.470 -0.011 0.000 0.275 445 S C -1.312 173.409 174.600 0.202 0.000 1.123 445 S CA -0.554 57.782 58.200 0.226 0.000 0.907 445 S CB 1.405 64.734 63.200 0.215 0.000 1.081 445 S HN 1.694 nan 8.310 nan 0.000 0.476 446 L N 3.557 124.921 121.223 0.234 0.000 2.278 446 L HA 0.514 4.847 4.340 -0.011 0.000 0.287 446 L C 0.729 177.688 176.870 0.148 0.000 1.072 446 L CA -0.331 54.621 54.840 0.186 0.000 0.819 446 L CB 0.430 42.610 42.059 0.202 0.000 1.176 446 L HN 0.870 nan 8.230 nan 0.000 0.435 447 I N 0.808 121.443 120.570 0.108 0.000 4.070 447 I HA 0.345 4.508 4.170 -0.011 0.000 0.328 447 I C 0.465 176.580 176.117 -0.004 0.000 1.298 447 I CA 0.325 61.688 61.300 0.105 0.000 1.173 447 I CB 0.109 38.227 38.000 0.197 0.000 1.051 447 I HN 0.607 nan 8.210 nan 0.000 0.409 448 S N 0.709 116.335 115.700 -0.123 0.000 2.873 448 S HA 0.206 4.669 4.470 -0.011 0.000 0.303 448 S C -0.031 174.628 174.600 0.098 0.000 1.222 448 S CA 0.095 58.192 58.200 -0.172 0.000 0.923 448 S CB 0.776 63.459 63.200 -0.860 0.000 1.286 448 S HN 0.263 nan 8.310 nan 0.000 0.571 449 D N -0.379 120.077 120.400 0.093 0.000 2.378 449 D HA 0.098 4.731 4.640 -0.011 0.000 0.227 449 D C 1.027 177.253 176.300 -0.124 0.000 1.012 449 D CA 0.484 54.465 54.000 -0.032 0.000 0.905 449 D CB -0.090 40.472 40.800 -0.397 0.000 0.895 449 D HN 0.575 nan 8.370 nan 0.000 0.532 450 R N -2.151 118.235 120.500 -0.191 0.000 2.658 450 R HA 0.177 4.510 4.340 -0.011 0.000 0.223 450 R C -0.854 175.088 176.300 -0.598 0.000 0.985 450 R CA -0.364 55.496 56.100 -0.400 0.000 1.290 450 R CB 0.538 30.557 30.300 -0.469 0.000 1.723 450 R HN 0.024 nan 8.270 nan 0.000 0.527 451 W N 0.504 121.648 121.300 -0.260 0.000 2.689 451 W HA 0.636 5.288 4.660 -0.013 0.000 0.340 451 W C -0.801 175.649 176.519 -0.116 0.000 1.060 451 W CA -0.743 56.471 57.345 -0.218 0.000 1.218 451 W CB 2.114 31.380 29.460 -0.322 0.000 1.410 451 W HN -0.345 nan 8.180 nan 0.000 0.528 452 V N 3.806 123.857 119.914 0.227 0.000 2.760 452 V HA 0.440 4.553 4.120 -0.011 0.000 0.309 452 V C -0.634 175.578 176.094 0.197 0.000 1.077 452 V CA -1.092 61.309 62.300 0.170 0.000 0.910 452 V CB 1.975 33.867 31.823 0.115 0.000 1.008 452 V HN 0.400 nan 8.190 nan 0.000 0.424 453 L N 3.040 124.372 121.223 0.181 0.000 2.317 453 L HA 0.802 5.135 4.340 -0.011 0.000 0.281 453 L C 0.098 177.055 176.870 0.146 0.000 1.024 453 L CA 0.132 55.082 54.840 0.184 0.000 0.810 453 L CB 2.109 44.282 42.059 0.190 0.000 1.240 453 L HN 0.821 nan 8.230 nan 0.000 0.427 454 T N 1.505 116.127 114.554 0.114 0.000 2.681 454 T HA 0.676 5.019 4.350 -0.011 0.000 0.296 454 T C -1.226 173.461 174.700 -0.022 0.000 1.157 454 T CA -0.260 61.871 62.100 0.051 0.000 1.025 454 T CB 1.602 70.486 68.868 0.027 0.000 1.441 454 T HN 0.599 nan 8.240 nan 0.000 0.504 455 A N 0.763 123.500 122.820 -0.139 0.000 2.363 455 A HA 0.674 4.987 4.320 -0.011 0.000 0.270 455 A C 1.579 178.920 177.584 -0.403 0.000 1.121 455 A CA 0.315 52.171 52.037 -0.301 0.000 0.800 455 A CB 0.046 18.735 19.000 -0.520 0.000 1.052 455 A HN 1.206 nan 8.150 nan 0.000 0.493 456 A N 1.618 124.171 122.820 -0.445 0.000 1.948 456 A HA -0.221 4.092 4.320 -0.011 0.000 0.220 456 A C 1.802 179.098 177.584 -0.480 0.000 1.177 456 A CA 1.965 53.630 52.037 -0.620 0.000 0.636 456 A CB -1.105 17.070 19.000 -1.376 0.000 0.815 456 A HN 1.118 nan 8.150 nan 0.000 0.449 457 H N -1.969 116.940 119.070 -0.268 0.000 2.545 457 H HA -0.062 4.483 4.556 -0.018 0.000 0.282 457 H C 1.836 177.166 175.328 0.004 0.000 1.020 457 H CA 1.216 57.242 56.048 -0.036 0.000 1.243 457 H CB -0.769 28.957 29.762 -0.060 0.000 1.377 457 H HN 0.444 nan 8.280 nan 0.000 0.581 458 c N 1.152 119.534 118.600 -0.362 0.000 2.435 458 c HA 0.134 4.697 4.570 -0.011 0.000 0.279 458 c C 1.572 175.639 174.090 -0.038 0.000 1.321 458 c CA -0.037 56.214 56.329 -0.130 0.000 1.752 458 c CB -0.692 41.715 42.510 -0.172 0.000 1.959 458 c HN 0.347 nan 8.230 nan 0.000 0.500 459 L N 0.269 121.460 121.223 -0.053 0.000 2.365 459 L HA 0.438 4.771 4.340 -0.011 0.000 0.267 459 L C 0.758 177.644 176.870 0.027 0.000 1.033 459 L CA -0.155 54.680 54.840 -0.009 0.000 0.802 459 L CB 0.862 42.914 42.059 -0.012 0.000 1.267 459 L HN 0.145 nan 8.230 nan 0.000 0.457 460 T N -3.492 111.069 114.554 0.012 0.000 2.910 460 T HA 0.271 4.614 4.350 -0.011 0.000 0.279 460 T C 0.744 175.445 174.700 0.002 0.000 0.989 460 T CA -0.608 61.496 62.100 0.006 0.000 0.968 460 T CB 1.363 70.234 68.868 0.005 0.000 1.135 460 T HN 0.537 nan 8.240 nan 0.000 0.562 461 E N 0.466 120.663 120.200 -0.006 0.000 2.118 461 E HA -0.106 4.238 4.350 -0.011 0.000 0.195 461 E C 1.706 178.303 176.600 -0.005 0.000 0.992 461 E CA 1.665 58.059 56.400 -0.010 0.000 0.804 461 E CB -0.468 29.221 29.700 -0.019 0.000 0.741 461 E HN 0.740 nan 8.360 nan 0.000 0.458 462 N N 0.276 118.974 118.700 -0.003 0.000 2.461 462 N HA -0.034 4.699 4.740 -0.011 0.000 0.188 462 N C 0.269 175.780 175.510 0.002 0.000 1.134 462 N CA 0.155 53.203 53.050 -0.003 0.000 0.878 462 N CB 0.386 38.871 38.487 -0.004 0.000 0.972 462 N HN 0.072 nan 8.380 nan 0.000 0.456 463 D N 0.143 120.547 120.400 0.006 0.000 2.349 463 D HA 0.113 4.746 4.640 -0.011 0.000 0.215 463 D C 0.216 176.529 176.300 0.022 0.000 1.016 463 D CA 0.559 54.566 54.000 0.012 0.000 0.870 463 D CB 0.736 41.543 40.800 0.012 0.000 0.917 463 D HN 0.235 nan 8.370 nan 0.000 0.524 464 L N 0.213 121.450 121.223 0.023 0.000 2.309 464 L HA 0.568 4.902 4.340 -0.011 0.000 0.261 464 L C -0.696 176.201 176.870 0.044 0.000 1.021 464 L CA -1.252 53.613 54.840 0.043 0.000 0.823 464 L CB 1.932 44.014 42.059 0.037 0.000 1.366 464 L HN -0.221 nan 8.230 nan 0.000 0.423 465 L N -0.112 121.161 121.223 0.083 0.000 2.491 465 L HA 0.973 5.307 4.340 -0.011 0.000 0.254 465 L C -0.896 176.059 176.870 0.141 0.000 1.048 465 L CA -0.850 54.034 54.840 0.075 0.000 0.855 465 L CB 1.845 43.924 42.059 0.034 0.000 1.466 465 L HN 0.365 nan 8.230 nan 0.000 0.409 466 V N -1.435 118.549 119.914 0.115 0.000 2.876 466 V HA 0.800 4.913 4.120 -0.011 0.000 0.312 466 V C -0.651 175.532 176.094 0.149 0.000 1.085 466 V CA -0.686 61.710 62.300 0.161 0.000 0.945 466 V CB 1.970 33.855 31.823 0.103 0.000 1.017 466 V HN 0.920 nan 8.190 nan 0.000 0.428 467 R N 3.257 123.883 120.500 0.211 0.000 2.599 467 R HA 0.828 5.161 4.340 -0.011 0.000 0.295 467 R C -1.230 175.163 176.300 0.154 0.000 0.963 467 R CA -0.635 55.556 56.100 0.151 0.000 0.883 467 R CB 2.335 32.724 30.300 0.148 0.000 1.171 467 R HN 0.802 nan 8.270 nan 0.000 0.450 468 I N 0.010 120.657 120.570 0.128 0.000 2.785 468 I HA 0.403 4.566 4.170 -0.011 0.000 0.302 468 I C 0.815 177.012 176.117 0.133 0.000 1.069 468 I CA -0.605 60.780 61.300 0.142 0.000 1.045 468 I CB 2.278 40.357 38.000 0.132 0.000 1.236 468 I HN 0.887 nan 8.210 nan 0.000 0.429 469 G N 2.929 111.820 108.800 0.151 0.000 2.143 469 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.249 469 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.249 469 G C 0.041 175.025 174.900 0.139 0.000 0.981 469 G CA -0.252 44.934 45.100 0.144 0.000 0.665 469 G HN 0.567 nan 8.290 nan 0.000 0.528 470 K N -1.172 119.352 120.400 0.207 0.000 2.098 470 K HA 0.598 4.911 4.320 -0.011 0.000 0.261 470 K C 0.731 177.597 176.600 0.442 0.000 0.987 470 K CA -0.381 56.058 56.287 0.253 0.000 0.916 470 K CB 1.187 33.801 32.500 0.190 0.000 1.039 470 K HN 0.337 nan 8.250 nan 0.000 0.455 471 H N -0.431 118.819 119.070 0.300 0.000 2.348 471 H HA 0.143 4.694 4.556 -0.009 0.000 0.233 471 H C 0.057 175.665 175.328 0.466 0.000 0.889 471 H CA 0.171 56.408 56.048 0.315 0.000 1.034 471 H CB 0.723 30.561 29.762 0.127 0.000 1.393 471 H HN 0.431 nan 8.280 nan 0.000 0.422 472 S N 0.198 116.107 115.700 0.348 0.000 2.554 472 S HA 0.200 4.664 4.470 -0.011 0.000 0.278 472 S C 1.126 175.786 174.600 0.100 0.000 1.242 472 S CA -0.619 57.723 58.200 0.236 0.000 1.051 472 S CB 1.301 64.595 63.200 0.157 0.000 0.986 472 S HN 0.542 nan 8.310 nan 0.000 0.502 473 R N 1.669 122.164 120.500 -0.007 0.000 2.161 473 R HA 0.022 4.355 4.340 -0.011 0.000 0.213 473 R C 1.366 177.605 176.300 -0.103 0.000 1.055 473 R CA 1.637 57.552 56.100 -0.308 0.000 0.996 473 R CB -0.195 29.877 30.300 -0.379 0.000 0.901 473 R HN 0.829 nan 8.270 nan 0.000 0.456 474 T N -3.289 111.256 114.554 -0.015 0.000 2.975 474 T HA 0.230 4.573 4.350 -0.011 0.000 0.261 474 T C 0.614 175.330 174.700 0.027 0.000 0.984 474 T CA -0.481 61.623 62.100 0.008 0.000 0.911 474 T CB 0.225 69.106 68.868 0.021 0.000 1.127 474 T HN -0.001 nan 8.240 nan 0.000 0.514 475 R N 0.444 120.969 120.500 0.041 0.000 2.393 475 R HA 0.492 4.825 4.340 -0.011 0.000 0.310 475 R C -0.314 176.031 176.300 0.075 0.000 0.968 475 R CA -0.808 55.325 56.100 0.056 0.000 0.867 475 R CB 0.804 31.132 30.300 0.047 0.000 1.124 475 R HN 0.247 nan 8.270 nan 0.000 0.450 476 Y N 3.881 124.162 120.300 -0.033 0.000 2.546 476 Y HA 0.217 4.759 4.550 -0.013 0.000 0.455 476 Y C -0.426 175.452 175.900 -0.036 0.000 1.363 476 Y CA 0.203 58.276 58.100 -0.045 0.000 2.050 476 Y CB 0.619 39.047 38.460 -0.053 0.000 1.778 476 Y HN 0.543 nan 8.280 nan 0.000 0.675 477 R N 0.872 120.798 120.500 -0.957 0.000 2.566 477 R HA 0.205 4.538 4.340 -0.011 0.000 0.271 477 R C -0.698 175.396 176.300 -0.344 0.000 1.071 477 R CA -0.335 55.370 56.100 -0.657 0.000 0.915 477 R CB 1.337 31.475 30.300 -0.270 0.000 1.228 477 R HN 0.858 nan 8.270 nan 0.000 0.449 478 N N 0.734 119.316 118.700 -0.196 0.000 2.900 478 N HA -0.226 4.507 4.740 -0.011 0.000 0.240 478 N C 0.335 175.757 175.510 -0.146 0.000 0.953 478 N CA 1.850 54.832 53.050 -0.113 0.000 0.950 478 N CB -0.855 37.581 38.487 -0.086 0.000 1.102 478 N HN 0.584 nan 8.380 nan 0.000 0.593 479 I N 0.416 120.848 120.570 -0.231 0.000 3.623 479 I HA 0.003 4.167 4.170 -0.011 0.000 0.253 479 I C 1.058 177.086 176.117 -0.147 0.000 1.144 479 I CA -0.174 60.950 61.300 -0.294 0.000 1.461 479 I CB 0.031 37.693 38.000 -0.564 0.000 1.575 479 I HN 0.093 nan 8.210 nan 0.000 0.445 480 E N 2.987 123.105 120.200 -0.138 0.000 2.408 480 E HA 0.201 4.544 4.350 -0.011 0.000 0.259 480 E C -0.806 175.813 176.600 0.032 0.000 1.110 480 E CA -0.144 56.242 56.400 -0.024 0.000 0.929 480 E CB 0.826 30.522 29.700 -0.006 0.000 0.971 480 E HN 0.005 nan 8.360 nan 0.000 0.438 481 K N 1.785 122.220 120.400 0.058 0.000 2.427 481 K HA 0.473 4.786 4.320 -0.011 0.000 0.252 481 K C -1.103 175.528 176.600 0.051 0.000 0.931 481 K CA -0.558 55.763 56.287 0.057 0.000 0.793 481 K CB 1.986 34.521 32.500 0.059 0.000 1.211 481 K HN 0.597 nan 8.250 nan 0.000 0.426 482 I N 0.899 121.487 120.570 0.030 0.000 2.607 482 I HA 0.578 4.741 4.170 -0.011 0.000 0.305 482 I C -0.846 175.272 176.117 0.002 0.000 0.995 482 I CA -0.085 61.220 61.300 0.008 0.000 1.148 482 I CB 1.563 39.546 38.000 -0.028 0.000 1.323 482 I HN 0.568 nan 8.210 nan 0.000 0.461 483 S N 6.510 122.211 115.700 0.001 0.000 2.537 483 S HA 0.509 4.973 4.470 -0.011 0.000 0.270 483 S C -0.831 173.760 174.600 -0.015 0.000 1.142 483 S CA -0.817 57.376 58.200 -0.013 0.000 0.870 483 S CB 1.441 64.631 63.200 -0.017 0.000 1.112 483 S HN 0.619 nan 8.310 nan 0.000 0.466 484 M N 2.936 122.518 119.600 -0.030 0.000 2.247 484 M HA 0.469 4.942 4.480 -0.011 0.000 0.326 484 M C -0.986 175.286 176.300 -0.047 0.000 1.134 484 M CA -0.423 54.858 55.300 -0.031 0.000 1.136 484 M CB 0.770 33.349 32.600 -0.035 0.000 1.454 484 M HN 0.545 nan 8.290 nan 0.000 0.467 485 L N 1.285 122.483 121.223 -0.041 0.000 2.295 485 L HA 0.273 4.606 4.340 -0.011 0.000 0.285 485 L C 0.878 177.707 176.870 -0.069 0.000 1.035 485 L CA -0.170 54.632 54.840 -0.064 0.000 0.806 485 L CB 1.454 43.489 42.059 -0.039 0.000 1.214 485 L HN 0.797 nan 8.230 nan 0.000 0.426 486 E N 2.038 122.171 120.200 -0.111 0.000 2.140 486 E HA -0.017 4.326 4.350 -0.011 0.000 0.191 486 E C 0.024 176.594 176.600 -0.050 0.000 0.973 486 E CA 0.626 56.983 56.400 -0.072 0.000 0.829 486 E CB 0.656 30.301 29.700 -0.093 0.000 0.781 486 E HN 0.423 nan 8.360 nan 0.000 0.466 487 K N 0.035 120.367 120.400 -0.113 0.000 2.557 487 K HA 0.408 4.721 4.320 -0.011 0.000 0.261 487 K C -1.945 174.597 176.600 -0.097 0.000 0.932 487 K CA -0.361 55.860 56.287 -0.110 0.000 0.829 487 K CB 1.369 33.821 32.500 -0.080 0.000 1.358 487 K HN -0.022 nan 8.250 nan 0.000 0.430 488 I N 4.159 124.642 120.570 -0.144 0.000 2.465 488 I HA 0.385 4.548 4.170 -0.011 0.000 0.291 488 I C -1.119 174.919 176.117 -0.132 0.000 1.014 488 I CA -0.871 60.407 61.300 -0.036 0.000 1.093 488 I CB 1.438 39.436 38.000 -0.002 0.000 1.267 488 I HN 0.560 nan 8.210 nan 0.000 0.431 489 Y N 6.376 126.787 120.300 0.185 0.000 2.388 489 Y HA 0.406 4.949 4.550 -0.011 0.000 0.328 489 Y C 0.078 176.163 175.900 0.308 0.000 0.963 489 Y CA -0.938 57.306 58.100 0.240 0.000 1.240 489 Y CB 0.913 39.516 38.460 0.239 0.000 1.118 489 Y HN 0.255 nan 8.280 nan 0.000 0.484 490 I N 3.453 124.207 120.570 0.307 0.000 2.588 490 I HA -0.052 4.111 4.170 -0.011 0.000 0.283 490 I C 1.015 177.265 176.117 0.222 0.000 1.119 490 I CA -0.078 61.347 61.300 0.208 0.000 1.419 490 I CB 0.090 38.186 38.000 0.159 0.000 1.394 490 I HN 0.622 nan 8.210 nan 0.000 0.562 491 H N 9.015 128.048 119.070 -0.062 0.000 3.034 491 H HA 0.011 4.560 4.556 -0.012 0.000 0.324 491 H C -1.453 173.764 175.328 -0.186 0.000 1.015 491 H CA -0.716 55.077 56.048 -0.426 0.000 1.429 491 H CB 1.211 30.616 29.762 -0.595 0.000 1.429 491 H HN 0.321 nan 8.280 nan 0.000 0.585 492 P HA -0.087 nan 4.420 nan 0.000 0.225 492 P C 0.925 178.124 177.300 -0.168 0.000 1.148 492 P CA 1.086 64.030 63.100 -0.261 0.000 0.779 492 P CB 0.176 31.710 31.700 -0.275 0.000 0.780 493 R N -2.113 118.514 120.500 0.213 0.000 2.300 493 R HA 0.044 4.377 4.340 -0.011 0.000 0.199 493 R C 0.542 177.050 176.300 0.347 0.000 0.920 493 R CA -0.450 55.850 56.100 0.334 0.000 1.046 493 R CB -0.447 30.031 30.300 0.296 0.000 0.984 493 R HN 0.160 nan 8.270 nan 0.000 0.493 494 Y N 2.694 123.081 120.300 0.145 0.000 2.865 494 Y HA -0.146 4.396 4.550 -0.014 0.000 0.338 494 Y C -0.384 175.646 175.900 0.217 0.000 1.269 494 Y CA -0.053 58.123 58.100 0.127 0.000 1.585 494 Y CB -0.133 38.395 38.460 0.113 0.000 1.224 494 Y HN -0.081 nan 8.280 nan 0.000 0.554 495 N N 7.986 126.507 118.700 -0.298 0.000 2.607 495 N HA 0.098 4.831 4.740 -0.011 0.000 0.271 495 N C -0.761 174.433 175.510 -0.527 0.000 1.142 495 N CA -0.822 51.936 53.050 -0.488 0.000 0.810 495 N CB 0.203 38.512 38.487 -0.297 0.000 1.306 495 N HN 0.669 nan 8.380 nan 0.000 0.536 496 W N 3.286 124.193 121.300 -0.654 0.000 2.109 496 W HA 0.165 4.827 4.660 0.002 0.000 0.440 496 W C -0.007 176.424 176.519 -0.147 0.000 0.728 496 W CA -0.533 56.630 57.345 -0.303 0.000 2.416 496 W CB -1.010 28.344 29.460 -0.176 0.000 0.796 496 W HN 0.612 nan 8.180 nan 0.000 0.528 497 E N 3.195 123.284 120.200 -0.185 0.000 1.852 497 E HA -0.284 4.059 4.350 -0.011 0.000 0.244 497 E C 0.299 176.860 176.600 -0.064 0.000 0.575 497 E CA 0.720 57.056 56.400 -0.106 0.000 0.826 497 E CB -0.966 28.664 29.700 -0.117 0.000 0.903 497 E HN 0.314 nan 8.360 nan 0.000 0.344 498 N N 2.646 121.329 118.700 -0.029 0.000 2.714 498 N HA -0.246 4.488 4.740 -0.011 0.000 0.253 498 N C -0.056 175.411 175.510 -0.072 0.000 1.024 498 N CA 1.265 54.290 53.050 -0.042 0.000 0.726 498 N CB -1.350 37.102 38.487 -0.059 0.000 0.908 498 N HN 0.658 nan 8.380 nan 0.000 0.542 499 L N -2.142 119.060 121.223 -0.034 0.000 3.660 499 L HA -0.249 4.084 4.340 -0.011 0.000 0.440 499 L C 0.289 177.181 176.870 0.037 0.000 1.262 499 L CA 0.629 55.475 54.840 0.009 0.000 0.837 499 L CB -1.178 40.768 42.059 -0.190 0.000 1.689 499 L HN 0.300 nan 8.230 nan 0.000 0.890 500 D N 0.891 121.297 120.400 0.010 0.000 2.458 500 D HA 0.188 4.821 4.640 -0.011 0.000 0.243 500 D C 0.988 177.337 176.300 0.082 0.000 1.146 500 D CA 0.168 54.173 54.000 0.008 0.000 0.877 500 D CB 0.506 41.289 40.800 -0.028 0.000 1.176 500 D HN 0.183 nan 8.370 nan 0.000 0.461 501 R N 1.838 122.330 120.500 -0.014 0.000 3.322 501 R HA -0.217 4.116 4.340 -0.011 0.000 0.253 501 R C -0.643 175.649 176.300 -0.015 0.000 0.987 501 R CA 0.588 56.608 56.100 -0.134 0.000 0.666 501 R CB -1.652 28.477 30.300 -0.284 0.000 1.072 501 R HN 0.414 nan 8.270 nan 0.000 0.447 502 D N 0.808 121.223 120.400 0.024 0.000 2.598 502 D HA 0.133 4.766 4.640 -0.011 0.000 0.231 502 D C -0.301 175.899 176.300 -0.167 0.000 1.127 502 D CA 0.289 54.269 54.000 -0.034 0.000 1.126 502 D CB -0.156 40.664 40.800 0.034 0.000 1.124 502 D HN 0.415 nan 8.370 nan 0.000 0.485 503 I N 0.974 121.412 120.570 -0.220 0.000 2.619 503 I HA 0.631 4.795 4.170 -0.011 0.000 0.292 503 I C -0.448 175.636 176.117 -0.055 0.000 1.100 503 I CA -0.928 60.296 61.300 -0.125 0.000 1.043 503 I CB 2.214 40.120 38.000 -0.157 0.000 1.239 503 I HN 0.135 nan 8.210 nan 0.000 0.420 504 A N 5.279 128.138 122.820 0.065 0.000 2.515 504 A HA 0.886 5.199 4.320 -0.011 0.000 0.298 504 A C -1.877 175.896 177.584 0.316 0.000 1.059 504 A CA -0.509 51.654 52.037 0.210 0.000 0.698 504 A CB 1.837 20.884 19.000 0.078 0.000 1.289 504 A HN 0.589 nan 8.150 nan 0.000 0.404 505 L N 1.923 123.411 121.223 0.442 0.000 2.329 505 L HA 0.851 5.184 4.340 -0.011 0.000 0.279 505 L C -0.611 176.493 176.870 0.388 0.000 1.014 505 L CA -0.256 54.804 54.840 0.367 0.000 0.814 505 L CB 1.300 43.476 42.059 0.194 0.000 1.257 505 L HN 0.764 nan 8.230 nan 0.000 0.424 506 M N 4.562 124.364 119.600 0.336 0.000 2.393 506 M HA 0.435 4.908 4.480 -0.011 0.000 0.299 506 M C -0.952 175.389 176.300 0.068 0.000 1.103 506 M CA -0.678 54.740 55.300 0.196 0.000 0.910 506 M CB 2.276 34.935 32.600 0.098 0.000 1.659 506 M HN 0.462 nan 8.290 nan 0.000 0.445 507 K N 3.306 123.580 120.400 -0.210 0.000 2.213 507 K HA 0.582 4.895 4.320 -0.011 0.000 0.270 507 K C -1.076 175.240 176.600 -0.473 0.000 1.002 507 K CA -0.526 55.307 56.287 -0.757 0.000 0.868 507 K CB 1.059 32.768 32.500 -1.319 0.000 1.093 507 K HN 0.717 nan 8.250 nan 0.000 0.454 508 L N 4.556 125.507 121.223 -0.453 0.000 2.453 508 L HA 0.053 4.387 4.340 -0.011 0.000 0.272 508 L C 1.384 178.092 176.870 -0.270 0.000 1.182 508 L CA -0.192 54.482 54.840 -0.276 0.000 0.858 508 L CB 0.581 42.513 42.059 -0.212 0.000 1.120 508 L HN 0.745 nan 8.230 nan 0.000 0.474 509 K N 2.349 122.648 120.400 -0.167 0.000 2.147 509 K HA -0.091 4.222 4.320 -0.011 0.000 0.205 509 K C 0.386 176.922 176.600 -0.107 0.000 1.049 509 K CA 1.465 57.681 56.287 -0.118 0.000 0.936 509 K CB 0.146 32.603 32.500 -0.071 0.000 0.722 509 K HN 0.462 nan 8.250 nan 0.000 0.446 510 K N 0.377 120.710 120.400 -0.111 0.000 2.507 510 K HA 0.313 4.627 4.320 -0.011 0.000 0.252 510 K C -2.748 173.780 176.600 -0.120 0.000 0.943 510 K CA -2.590 53.638 56.287 -0.099 0.000 0.808 510 K CB 1.716 34.175 32.500 -0.068 0.000 1.142 510 K HN -0.237 nan 8.250 nan 0.000 0.426 511 P HA -0.123 nan 4.420 nan 0.000 0.264 511 P C -0.771 176.447 177.300 -0.136 0.000 1.183 511 P CA -0.359 62.642 63.100 -0.164 0.000 0.763 511 P CB 0.693 32.288 31.700 -0.175 0.000 0.807 512 V N 3.229 123.072 119.914 -0.119 0.000 2.649 512 V HA 0.463 4.576 4.120 -0.011 0.000 0.292 512 V C 0.135 176.141 176.094 -0.148 0.000 1.055 512 V CA -0.483 61.779 62.300 -0.064 0.000 1.023 512 V CB 0.737 32.582 31.823 0.037 0.000 0.992 512 V HN 0.697 nan 8.190 nan 0.000 0.480 513 A N 6.762 129.535 122.820 -0.078 0.000 2.366 513 A HA 0.605 4.918 4.320 -0.011 0.000 0.272 513 A C -0.365 177.265 177.584 0.076 0.000 1.135 513 A CA -0.353 51.625 52.037 -0.098 0.000 0.804 513 A CB -0.085 18.898 19.000 -0.027 0.000 1.064 513 A HN 0.661 nan 8.150 nan 0.000 0.499 514 F N 1.702 121.674 119.950 0.038 0.000 2.444 514 F HA 0.478 4.997 4.527 -0.013 0.000 0.331 514 F C 1.336 177.189 175.800 0.089 0.000 1.167 514 F CA 0.096 58.137 58.000 0.068 0.000 1.262 514 F CB 0.787 39.828 39.000 0.068 0.000 1.196 514 F HN 0.776 nan 8.300 nan 0.000 0.583 515 S N -0.606 115.282 115.700 0.313 0.000 2.757 515 S HA 0.312 4.775 4.470 -0.011 0.000 0.285 515 S C -0.022 174.602 174.600 0.041 0.000 1.196 515 S CA -0.793 57.514 58.200 0.180 0.000 0.856 515 S CB 1.133 64.472 63.200 0.233 0.000 1.212 515 S HN 0.320 nan 8.310 nan 0.000 0.516 516 D N 0.030 120.339 120.400 -0.151 0.000 2.311 516 D HA 0.032 4.665 4.640 -0.011 0.000 0.212 516 D C 0.685 176.640 176.300 -0.574 0.000 0.972 516 D CA 1.571 55.287 54.000 -0.472 0.000 0.887 516 D CB -0.313 40.004 40.800 -0.805 0.000 0.915 516 D HN 0.600 nan 8.370 nan 0.000 0.497 517 Y N -0.904 119.392 120.300 -0.005 0.000 2.430 517 Y HA 0.382 4.925 4.550 -0.011 0.000 0.248 517 Y C 0.619 176.518 175.900 -0.002 0.000 1.108 517 Y CA -0.254 57.834 58.100 -0.020 0.000 1.264 517 Y CB 0.986 39.442 38.460 -0.007 0.000 1.172 517 Y HN -0.203 nan 8.280 nan 0.000 0.520 518 I N 0.225 120.896 120.570 0.170 0.000 2.500 518 I HA 0.374 4.538 4.170 -0.011 0.000 0.286 518 I C -1.318 174.874 176.117 0.126 0.000 1.063 518 I CA -0.514 60.889 61.300 0.171 0.000 1.062 518 I CB 1.794 39.941 38.000 0.244 0.000 1.223 518 I HN 0.034 nan 8.210 nan 0.000 0.435 519 H N 6.865 125.861 119.070 -0.123 0.000 3.112 519 H HA 0.398 4.947 4.556 -0.012 0.000 0.347 519 H C -2.966 172.305 175.328 -0.095 0.000 1.188 519 H CA -0.912 54.921 56.048 -0.358 0.000 1.240 519 H CB 3.075 32.716 29.762 -0.202 0.000 1.920 519 H HN 0.194 nan 8.280 nan 0.000 0.535 520 P HA 0.145 nan 4.420 nan 0.000 0.281 520 P C -0.643 176.729 177.300 0.121 0.000 1.249 520 P CA -0.393 62.677 63.100 -0.050 0.000 0.810 520 P CB 1.825 33.410 31.700 -0.190 0.000 1.008 521 V N 2.470 122.350 119.914 -0.055 0.000 2.904 521 V HA 0.194 4.307 4.120 -0.011 0.000 0.305 521 V C 0.055 175.968 176.094 -0.301 0.000 1.067 521 V CA -0.327 61.638 62.300 -0.559 0.000 1.044 521 V CB 1.125 32.296 31.823 -1.086 0.000 1.050 521 V HN 0.698 nan 8.190 nan 0.000 0.475 522 c N 5.452 123.794 118.600 -0.430 0.000 2.534 522 c HA 0.494 5.057 4.570 -0.011 0.000 0.385 522 c C 0.140 174.201 174.090 -0.049 0.000 1.264 522 c CA -0.805 55.311 56.329 -0.356 0.000 2.342 522 c CB -0.021 41.891 42.510 -0.997 0.000 2.564 522 c HN 0.687 nan 8.230 nan 0.000 0.603 523 L N 4.439 125.786 121.223 0.207 0.000 2.317 523 L HA 0.475 4.808 4.340 -0.011 0.000 0.281 523 L C -2.135 174.989 176.870 0.424 0.000 1.024 523 L CA -1.331 53.701 54.840 0.319 0.000 0.810 523 L CB 1.629 43.865 42.059 0.294 0.000 1.240 523 L HN 0.438 nan 8.230 nan 0.000 0.427 524 P HA 0.269 nan 4.420 nan 0.000 0.293 524 P C -1.579 175.755 177.300 0.057 0.000 1.291 524 P CA -0.641 62.551 63.100 0.154 0.000 0.867 524 P CB 1.563 33.267 31.700 0.007 0.000 1.074 525 D N 1.029 121.401 120.400 -0.047 0.000 2.478 525 D HA 0.158 4.791 4.640 -0.011 0.000 0.274 525 D C 1.289 177.569 176.300 -0.033 0.000 1.234 525 D CA -0.542 53.419 54.000 -0.065 0.000 1.069 525 D CB 0.487 41.187 40.800 -0.168 0.000 1.113 525 D HN 0.148 nan 8.370 nan 0.000 0.571 526 R N -0.403 120.088 120.500 -0.016 0.000 2.075 526 R HA -0.159 4.175 4.340 -0.011 0.000 0.232 526 R C 1.941 178.079 176.300 -0.270 0.000 1.126 526 R CA 1.519 57.513 56.100 -0.177 0.000 0.963 526 R CB -0.304 29.947 30.300 -0.082 0.000 0.858 526 R HN 0.732 nan 8.270 nan 0.000 0.435 527 E N 0.016 120.105 120.200 -0.185 0.000 2.058 527 E HA -0.096 4.247 4.350 -0.011 0.000 0.194 527 E C -0.286 176.182 176.600 -0.220 0.000 0.997 527 E CA 1.124 57.413 56.400 -0.185 0.000 0.801 527 E CB -0.028 29.591 29.700 -0.136 0.000 0.746 527 E HN 0.124 nan 8.360 nan 0.000 0.450 528 T N 1.184 115.600 114.554 -0.231 0.000 2.817 528 T HA 0.227 4.570 4.350 -0.011 0.000 0.295 528 T C 0.682 175.170 174.700 -0.352 0.000 0.958 528 T CA 0.560 62.473 62.100 -0.311 0.000 1.157 528 T CB 0.804 69.446 68.868 -0.376 0.000 0.898 528 T HN 0.346 nan 8.240 nan 0.000 0.536 529 L N 1.475 122.551 121.223 -0.245 0.000 1.746 529 L HA -0.169 4.164 4.340 -0.011 0.000 0.501 529 L C 1.681 178.432 176.870 -0.198 0.000 0.736 529 L CA 0.302 55.011 54.840 -0.219 0.000 2.975 529 L CB -1.097 40.828 42.059 -0.224 0.000 0.864 529 L HN 0.439 nan 8.230 nan 0.000 0.702 530 L N 0.361 121.454 121.223 -0.217 0.000 2.217 530 L HA -0.114 4.219 4.340 -0.011 0.000 0.211 530 L C 2.283 179.020 176.870 -0.222 0.000 1.107 530 L CA 1.592 56.303 54.840 -0.214 0.000 0.783 530 L CB -0.275 41.642 42.059 -0.236 0.000 0.919 530 L HN 0.364 nan 8.230 nan 0.000 0.442 531 Q N -0.266 119.405 119.800 -0.215 0.000 2.083 531 Q HA -0.104 4.229 4.340 -0.011 0.000 0.198 531 Q C 2.405 178.264 176.000 -0.234 0.000 0.969 531 Q CA 1.594 57.273 55.803 -0.207 0.000 0.838 531 Q CB -0.147 28.486 28.738 -0.174 0.000 0.900 531 Q HN 0.555 nan 8.270 nan 0.000 0.436 532 A N 0.387 123.077 122.820 -0.217 0.000 1.984 532 A HA 0.194 4.507 4.320 -0.011 0.000 0.214 532 A C 1.203 178.630 177.584 -0.262 0.000 1.173 532 A CA 0.777 52.687 52.037 -0.211 0.000 0.673 532 A CB -0.306 18.601 19.000 -0.154 0.000 0.830 532 A HN 0.322 nan 8.150 nan 0.000 0.453 533 G N -2.756 105.899 108.800 -0.242 0.000 2.425 533 G HA2 0.440 4.393 3.960 -0.011 0.000 0.302 533 G HA3 0.440 4.393 3.960 -0.011 0.000 0.302 533 G C 0.024 174.763 174.900 -0.268 0.000 1.159 533 G CA -0.317 44.671 45.100 -0.187 0.000 0.865 533 G HN 0.230 nan 8.290 nan 0.000 0.515 534 Y N 0.116 120.396 120.300 -0.032 0.000 2.503 534 Y HA 0.256 4.799 4.550 -0.012 0.000 0.277 534 Y C 1.396 177.280 175.900 -0.026 0.000 1.102 534 Y CA 0.645 58.731 58.100 -0.023 0.000 1.261 534 Y CB 0.514 38.975 38.460 0.001 0.000 1.096 534 Y HN 0.239 nan 8.280 nan 0.000 0.546 535 K N -0.649 119.828 120.400 0.129 0.000 2.435 535 K HA 0.612 4.925 4.320 -0.011 0.000 0.251 535 K C -0.255 176.361 176.600 0.025 0.000 0.954 535 K CA -0.755 55.572 56.287 0.068 0.000 0.820 535 K CB 2.274 34.801 32.500 0.044 0.000 1.292 535 K HN 0.038 nan 8.250 nan 0.000 0.436 536 G N 0.501 109.286 108.800 -0.026 0.000 2.932 536 G HA2 0.590 4.543 3.960 -0.011 0.000 0.283 536 G HA3 0.590 4.543 3.960 -0.011 0.000 0.283 536 G C -1.355 173.198 174.900 -0.578 0.000 1.336 536 G CA -0.581 44.287 45.100 -0.386 0.000 1.056 536 G HN 0.481 nan 8.290 nan 0.000 0.522 537 R N -0.725 119.332 120.500 -0.739 0.000 2.621 537 R HA 0.599 4.932 4.340 -0.011 0.000 0.292 537 R C -1.843 174.196 176.300 -0.435 0.000 0.969 537 R CA -0.469 55.394 56.100 -0.395 0.000 0.887 537 R CB 2.232 32.473 30.300 -0.098 0.000 1.180 537 R HN 0.317 nan 8.270 nan 0.000 0.450 538 V N 3.742 123.527 119.914 -0.216 0.000 2.409 538 V HA 0.409 4.522 4.120 -0.011 0.000 0.291 538 V C -0.274 175.797 176.094 -0.039 0.000 1.020 538 V CA -0.535 61.737 62.300 -0.046 0.000 0.848 538 V CB 1.810 33.699 31.823 0.109 0.000 0.990 538 V HN 0.971 nan 8.190 nan 0.000 0.430 539 T N 1.462 115.995 114.554 -0.035 0.000 2.863 539 T HA 0.962 5.305 4.350 -0.011 0.000 0.285 539 T C -0.019 174.605 174.700 -0.127 0.000 1.009 539 T CA -0.173 61.851 62.100 -0.127 0.000 0.989 539 T CB 2.127 70.886 68.868 -0.181 0.000 1.004 539 T HN 1.235 nan 8.240 nan 0.000 0.455 540 G N 0.291 108.925 108.800 -0.275 0.000 2.325 540 G HA2 0.385 4.338 3.960 -0.011 0.000 0.295 540 G HA3 0.385 4.338 3.960 -0.011 0.000 0.295 540 G C -1.469 173.193 174.900 -0.396 0.000 1.274 540 G CA -0.877 44.071 45.100 -0.252 0.000 0.857 540 G HN 0.658 nan 8.290 nan 0.000 0.499 541 W N 1.063 122.368 121.300 0.009 0.000 2.570 541 W HA 0.414 5.071 4.660 -0.006 0.000 0.410 541 W C 1.288 177.817 176.519 0.015 0.000 0.889 541 W CA 0.040 57.383 57.345 -0.002 0.000 2.386 541 W CB 0.660 30.113 29.460 -0.012 0.000 1.228 541 W HN 1.602 nan 8.180 nan 0.000 0.692 542 G N 2.507 111.410 108.800 0.171 0.000 2.283 542 G HA2 -0.429 3.524 3.960 -0.011 0.000 0.280 542 G HA3 -0.429 3.524 3.960 -0.011 0.000 0.280 542 G C 1.207 176.196 174.900 0.149 0.000 1.029 542 G CA 0.830 46.011 45.100 0.134 0.000 0.840 542 G HN 0.425 nan 8.290 nan 0.000 0.505 543 N N -0.262 118.545 118.700 0.179 0.000 2.244 543 N HA -0.090 4.643 4.740 -0.011 0.000 0.183 543 N C 2.240 177.841 175.510 0.153 0.000 1.016 543 N CA 1.559 54.698 53.050 0.150 0.000 0.866 543 N CB -0.136 38.435 38.487 0.141 0.000 0.980 543 N HN 0.629 nan 8.380 nan 0.000 0.430 544 L N 1.863 123.193 121.223 0.177 0.000 1.989 544 L HA -0.115 4.218 4.340 -0.011 0.000 0.211 544 L C 2.455 179.424 176.870 0.165 0.000 1.071 544 L CA 1.885 56.847 54.840 0.203 0.000 0.749 544 L CB -1.044 41.141 42.059 0.209 0.000 0.890 544 L HN 0.021 nan 8.230 nan 0.000 0.431 545 K N -0.389 120.080 120.400 0.116 0.000 2.063 545 K HA -0.201 4.112 4.320 -0.011 0.000 0.208 545 K C 2.248 178.916 176.600 0.112 0.000 1.048 545 K CA 1.540 57.878 56.287 0.084 0.000 0.928 545 K CB -0.313 32.221 32.500 0.057 0.000 0.713 545 K HN 0.431 nan 8.250 nan 0.000 0.442 546 E N -0.240 120.023 120.200 0.105 0.000 2.072 546 E HA -0.148 4.195 4.350 -0.011 0.000 0.191 546 E C 1.745 178.395 176.600 0.083 0.000 0.985 546 E CA 1.865 58.316 56.400 0.086 0.000 0.801 546 E CB -0.121 29.623 29.700 0.073 0.000 0.750 546 E HN 0.533 nan 8.360 nan 0.000 0.452 547 T N -1.879 112.734 114.554 0.099 0.000 2.915 547 T HA -0.149 4.194 4.350 -0.011 0.000 0.269 547 T C 1.205 175.918 174.700 0.021 0.000 1.071 547 T CA 0.213 62.349 62.100 0.061 0.000 1.132 547 T CB -0.629 68.293 68.868 0.089 0.000 0.878 547 T HN 0.222 nan 8.240 nan 0.000 0.479 548 W N 4.551 125.794 121.300 -0.095 0.000 1.534 548 W HA 0.176 4.837 4.660 0.002 0.000 0.520 548 W C -0.391 176.057 176.519 -0.119 0.000 0.682 548 W CA -0.406 56.837 57.345 -0.170 0.000 2.176 548 W CB -1.715 27.606 29.460 -0.231 0.000 1.620 548 W HN 0.356 nan 8.180 nan 0.000 0.206 552 P HA 0.134 nan 4.420 nan 0.000 0.267 552 P C 0.181 177.595 177.300 0.190 0.000 1.205 552 P CA 0.046 63.213 63.100 0.113 0.000 0.765 552 P CB 1.464 33.211 31.700 0.078 0.000 0.828 553 S N 1.121 116.909 115.700 0.148 0.000 2.496 553 S HA 0.093 4.556 4.470 -0.011 0.000 0.224 553 S C 0.801 175.547 174.600 0.244 0.000 0.996 553 S CA -0.091 58.208 58.200 0.165 0.000 0.927 553 S CB -0.029 63.230 63.200 0.098 0.000 0.774 553 S HN 0.298 nan 8.310 nan 0.000 0.524 554 V N 2.212 122.233 119.914 0.178 0.000 2.715 554 V HA 0.454 4.567 4.120 -0.011 0.000 0.310 554 V C -0.229 175.725 176.094 -0.233 0.000 1.054 554 V CA -1.219 61.091 62.300 0.016 0.000 0.928 554 V CB 1.768 33.548 31.823 -0.072 0.000 1.007 554 V HN 0.463 nan 8.190 nan 0.000 0.437 555 L N 4.992 125.850 121.223 -0.608 0.000 2.559 555 L HA 0.158 4.492 4.340 -0.011 0.000 0.274 555 L C 0.169 176.665 176.870 -0.623 0.000 1.205 555 L CA 0.959 55.131 54.840 -1.114 0.000 0.907 555 L CB 0.182 41.611 42.059 -1.051 0.000 1.153 555 L HN 0.628 nan 8.230 nan 0.000 0.490 556 Q N 4.124 123.596 119.800 -0.546 0.000 2.226 556 Q HA 0.568 4.902 4.340 -0.011 0.000 0.256 556 Q C -1.047 174.806 176.000 -0.245 0.000 0.962 556 Q CA -0.581 55.051 55.803 -0.285 0.000 0.887 556 Q CB 2.335 30.967 28.738 -0.176 0.000 1.282 556 Q HN 0.582 nan 8.270 nan 0.000 0.449 557 V N 1.358 121.178 119.914 -0.157 0.000 2.623 557 V HA 0.655 4.768 4.120 -0.011 0.000 0.304 557 V C -1.512 174.539 176.094 -0.071 0.000 1.054 557 V CA -0.633 61.590 62.300 -0.129 0.000 0.882 557 V CB 1.995 33.731 31.823 -0.145 0.000 1.002 557 V HN 0.527 nan 8.190 nan 0.000 0.424 558 V N 6.793 126.678 119.914 -0.048 0.000 2.760 558 V HA 0.665 4.778 4.120 -0.011 0.000 0.309 558 V C -0.895 175.194 176.094 -0.008 0.000 1.077 558 V CA -0.682 61.616 62.300 -0.003 0.000 0.910 558 V CB 2.560 34.403 31.823 0.034 0.000 1.008 558 V HN 0.977 nan 8.190 nan 0.000 0.424 559 N N 6.071 124.785 118.700 0.023 0.000 2.434 559 N HA 0.622 5.355 4.740 -0.011 0.000 0.272 559 N C -1.074 174.459 175.510 0.040 0.000 1.040 559 N CA -0.062 52.996 53.050 0.013 0.000 0.956 559 N CB 1.427 39.941 38.487 0.045 0.000 1.108 559 N HN 0.594 nan 8.380 nan 0.000 0.481 560 L N 3.179 124.388 121.223 -0.023 0.000 2.385 560 L HA 0.514 4.848 4.340 -0.011 0.000 0.273 560 L C -2.290 174.533 176.870 -0.080 0.000 0.990 560 L CA -2.095 52.715 54.840 -0.050 0.000 0.821 560 L CB 2.547 44.658 42.059 0.086 0.000 1.279 560 L HN 0.236 nan 8.230 nan 0.000 0.412 561 P HA 0.091 nan 4.420 nan 0.000 0.268 561 P C -0.413 176.852 177.300 -0.057 0.000 1.204 561 P CA -0.130 62.861 63.100 -0.182 0.000 0.768 561 P CB 0.819 32.294 31.700 -0.374 0.000 0.842 562 I N 3.315 123.895 120.570 0.017 0.000 2.588 562 I HA -0.013 4.150 4.170 -0.011 0.000 0.283 562 I C 0.537 176.607 176.117 -0.079 0.000 1.119 562 I CA 0.128 61.433 61.300 0.007 0.000 1.419 562 I CB 0.541 38.535 38.000 -0.011 0.000 1.394 562 I HN 0.091 nan 8.210 nan 0.000 0.562 563 V N 6.716 126.542 119.914 -0.147 0.000 2.546 563 V HA 0.156 4.269 4.120 -0.011 0.000 0.284 563 V C 0.360 176.359 176.094 -0.157 0.000 1.050 563 V CA -0.876 61.261 62.300 -0.271 0.000 0.981 563 V CB 0.935 32.394 31.823 -0.608 0.000 0.990 563 V HN 0.658 nan 8.190 nan 0.000 0.474 564 E N 3.208 123.332 120.200 -0.125 0.000 2.414 564 E HA 0.021 4.364 4.350 -0.011 0.000 0.263 564 E C 1.003 177.565 176.600 -0.064 0.000 1.000 564 E CA -0.102 56.256 56.400 -0.070 0.000 0.914 564 E CB 0.863 30.540 29.700 -0.040 0.000 0.948 564 E HN 0.490 nan 8.360 nan 0.000 0.444 565 R N 3.955 124.438 120.500 -0.028 0.000 2.103 565 R HA -0.142 4.191 4.340 -0.011 0.000 0.242 565 R C -0.800 175.505 176.300 0.009 0.000 1.142 565 R CA 1.673 57.774 56.100 0.001 0.000 0.960 565 R CB -0.695 29.618 30.300 0.022 0.000 0.858 565 R HN 0.395 nan 8.270 nan 0.000 0.439 566 P HA -0.074 nan 4.420 nan 0.000 0.219 566 P C 1.086 178.402 177.300 0.027 0.000 1.150 566 P CA 0.885 63.998 63.100 0.021 0.000 0.814 566 P CB 0.118 31.829 31.700 0.019 0.000 0.787 567 V N -0.667 119.251 119.914 0.008 0.000 2.453 567 V HA -0.226 3.887 4.120 -0.011 0.000 0.247 567 V C 2.622 178.734 176.094 0.030 0.000 1.048 567 V CA 1.762 64.077 62.300 0.024 0.000 1.049 567 V CB -1.415 30.401 31.823 -0.011 0.000 0.672 567 V HN 0.267 nan 8.190 nan 0.000 0.457 568 c N 0.434 119.008 118.600 -0.042 0.000 2.462 568 c HA -0.133 4.431 4.570 -0.011 0.000 0.278 568 c C 2.839 176.980 174.090 0.085 0.000 1.253 568 c CA 1.215 57.526 56.329 -0.029 0.000 1.713 568 c CB -0.917 41.545 42.510 -0.081 0.000 2.049 568 c HN 0.526 nan 8.230 nan 0.000 0.477 569 K N 0.098 120.544 120.400 0.076 0.000 2.160 569 K HA -0.157 4.156 4.320 -0.011 0.000 0.206 569 K C 1.334 177.993 176.600 0.099 0.000 1.047 569 K CA 1.895 58.238 56.287 0.093 0.000 0.930 569 K CB -0.274 32.267 32.500 0.069 0.000 0.720 569 K HN 0.563 nan 8.250 nan 0.000 0.450 570 D N -0.481 119.976 120.400 0.093 0.000 2.349 570 D HA -0.044 4.589 4.640 -0.011 0.000 0.215 570 D C 1.671 178.039 176.300 0.114 0.000 1.016 570 D CA 0.612 54.666 54.000 0.091 0.000 0.870 570 D CB 0.269 41.115 40.800 0.077 0.000 0.917 570 D HN 0.149 nan 8.370 nan 0.000 0.524 571 S N -1.347 114.448 115.700 0.157 0.000 2.527 571 S HA 0.028 4.491 4.470 -0.011 0.000 0.222 571 S C 0.957 175.659 174.600 0.171 0.000 0.985 571 S CA 0.104 58.413 58.200 0.181 0.000 0.921 571 S CB 0.388 63.774 63.200 0.311 0.000 0.772 571 S HN 0.056 nan 8.310 nan 0.000 0.529 572 T N -0.302 114.358 114.554 0.178 0.000 2.864 572 T HA 0.490 4.833 4.350 -0.011 0.000 0.299 572 T C 0.302 175.066 174.700 0.106 0.000 1.166 572 T CA -0.817 61.386 62.100 0.173 0.000 1.007 572 T CB 1.911 70.954 68.868 0.291 0.000 1.219 572 T HN 0.121 nan 8.240 nan 0.000 0.506 573 R N 1.028 121.571 120.500 0.071 0.000 2.119 573 R HA 0.229 4.562 4.340 -0.011 0.000 0.222 573 R C 1.169 177.492 176.300 0.039 0.000 1.088 573 R CA 0.785 56.912 56.100 0.046 0.000 0.984 573 R CB -0.272 30.047 30.300 0.031 0.000 0.884 573 R HN 0.712 nan 8.270 nan 0.000 0.447 574 I N -0.599 119.989 120.570 0.031 0.000 2.945 574 I HA 0.178 4.341 4.170 -0.011 0.000 0.292 574 I C 0.106 176.245 176.117 0.036 0.000 1.093 574 I CA -0.797 60.512 61.300 0.015 0.000 1.336 574 I CB 0.658 38.642 38.000 -0.026 0.000 1.435 574 I HN -0.131 nan 8.210 nan 0.000 0.593 575 R N 5.181 125.696 120.500 0.025 0.000 2.288 575 R HA 0.313 4.646 4.340 -0.011 0.000 0.330 575 R C -0.815 175.513 176.300 0.047 0.000 1.069 575 R CA -0.286 55.835 56.100 0.036 0.000 0.941 575 R CB 0.159 30.472 30.300 0.022 0.000 0.998 575 R HN 0.605 nan 8.270 nan 0.000 0.452 576 I N 5.983 126.601 120.570 0.080 0.000 2.363 576 I HA 0.036 4.200 4.170 -0.011 0.000 0.292 576 I C 1.070 177.242 176.117 0.092 0.000 1.075 576 I CA 0.059 61.424 61.300 0.108 0.000 1.333 576 I CB 0.211 38.308 38.000 0.160 0.000 1.415 576 I HN 0.802 nan 8.210 nan 0.000 0.502 577 T N 1.870 116.473 114.554 0.082 0.000 2.726 577 T HA 0.055 4.399 4.350 -0.011 0.000 0.294 577 T C 1.055 175.827 174.700 0.119 0.000 1.013 577 T CA -0.509 61.639 62.100 0.081 0.000 0.996 577 T CB 0.924 69.827 68.868 0.058 0.000 1.016 577 T HN 0.630 nan 8.240 nan 0.000 0.529 578 D N -0.565 119.905 120.400 0.117 0.000 2.363 578 D HA -0.052 4.581 4.640 -0.011 0.000 0.226 578 D C 1.137 177.581 176.300 0.239 0.000 1.020 578 D CA 0.262 54.357 54.000 0.159 0.000 0.892 578 D CB -0.614 40.254 40.800 0.114 0.000 0.900 578 D HN 0.534 nan 8.370 nan 0.000 0.531 579 N N -0.863 117.950 118.700 0.189 0.000 2.322 579 N HA 0.093 4.826 4.740 -0.011 0.000 0.194 579 N C -0.454 175.235 175.510 0.298 0.000 1.126 579 N CA 0.067 53.245 53.050 0.213 0.000 0.845 579 N CB 0.112 38.609 38.487 0.018 0.000 0.976 579 N HN 0.104 nan 8.380 nan 0.000 0.475 580 M N 0.575 120.345 119.600 0.283 0.000 2.446 580 M HA 0.310 4.783 4.480 -0.011 0.000 0.294 580 M C -1.389 175.024 176.300 0.188 0.000 1.158 580 M CA -0.732 54.650 55.300 0.135 0.000 0.899 580 M CB 2.113 34.773 32.600 0.100 0.000 1.687 580 M HN -0.020 nan 8.290 nan 0.000 0.455 581 F N -0.206 119.669 119.950 -0.125 0.000 2.626 581 F HA 0.807 5.328 4.527 -0.009 0.000 0.311 581 F C -1.325 174.391 175.800 -0.140 0.000 1.088 581 F CA -0.984 56.930 58.000 -0.144 0.000 0.949 581 F CB 0.928 39.773 39.000 -0.257 0.000 1.322 581 F HN 0.468 nan 8.300 nan 0.000 0.461 582 c N 2.189 120.734 118.600 -0.092 0.000 2.365 582 c HA 0.956 5.519 4.570 -0.011 0.000 0.349 582 c C 0.126 174.146 174.090 -0.117 0.000 1.191 582 c CA -0.122 56.042 56.329 -0.275 0.000 2.114 582 c CB 0.634 42.883 42.510 -0.435 0.000 2.367 582 c HN 1.070 nan 8.230 nan 0.000 0.530 583 A N 1.613 124.415 122.820 -0.031 0.000 2.427 583 A HA 0.696 5.009 4.320 -0.011 0.000 0.298 583 A C -1.425 176.250 177.584 0.152 0.000 1.036 583 A CA -0.418 51.644 52.037 0.042 0.000 0.701 583 A CB 0.456 19.506 19.000 0.083 0.000 1.250 583 A HN 0.761 nan 8.150 nan 0.000 0.412 584 Y N 1.405 121.770 120.300 0.108 0.000 2.397 584 Y HA 0.195 4.738 4.550 -0.012 0.000 0.335 584 Y C 1.724 177.696 175.900 0.120 0.000 1.213 584 Y CA 0.494 58.610 58.100 0.026 0.000 1.391 584 Y CB 1.129 39.508 38.460 -0.135 0.000 1.293 584 Y HN 0.837 nan 8.280 nan 0.000 0.557 585 K N 1.982 122.571 120.400 0.315 0.000 2.365 585 K HA -0.110 4.204 4.320 -0.011 0.000 0.199 585 K C -0.229 176.413 176.600 0.071 0.000 1.045 585 K CA 0.677 57.084 56.287 0.200 0.000 0.962 585 K CB 0.048 32.702 32.500 0.257 0.000 0.759 585 K HN 0.696 nan 8.250 nan 0.000 0.469 586 K N 1.337 121.734 120.400 -0.006 0.000 6.826 586 K HA -0.161 4.152 4.320 -0.011 0.000 0.788 586 K C -1.347 175.243 176.600 -0.018 0.000 2.287 586 K CA 0.254 56.533 56.287 -0.013 0.000 1.704 586 K CB -0.125 32.376 32.500 0.001 0.000 2.053 586 K HN 0.243 nan 8.250 nan 0.000 0.296 587 R N 1.738 122.223 120.500 -0.025 0.000 2.637 587 R HA 0.359 4.692 4.340 -0.011 0.000 0.269 587 R C 1.072 177.360 176.300 -0.020 0.000 1.089 587 R CA -0.010 56.073 56.100 -0.028 0.000 1.177 587 R CB 0.671 30.956 30.300 -0.026 0.000 1.091 587 R HN 0.653 nan 8.270 nan 0.000 0.540 588 G N -0.259 108.522 108.800 -0.032 0.000 2.543 588 G HA2 0.130 4.083 3.960 -0.011 0.000 0.267 588 G HA3 0.130 4.083 3.960 -0.011 0.000 0.267 588 G C -0.710 174.210 174.900 0.034 0.000 1.406 588 G CA -0.478 44.616 45.100 -0.010 0.000 1.048 588 G HN 0.633 nan 8.290 nan 0.000 0.548 589 D N -0.270 120.173 120.400 0.073 0.000 2.623 589 D HA 0.450 5.083 4.640 -0.011 0.000 0.252 589 D C 0.832 177.187 176.300 0.092 0.000 1.294 589 D CA -0.199 53.865 54.000 0.106 0.000 0.824 589 D CB 0.920 41.828 40.800 0.179 0.000 1.070 589 D HN 0.541 nan 8.370 nan 0.000 0.487 590 A N -0.253 122.585 122.820 0.031 0.000 2.520 590 A HA 0.216 4.529 4.320 -0.011 0.000 0.235 590 A C 1.274 178.866 177.584 0.013 0.000 1.065 590 A CA -0.146 51.901 52.037 0.017 0.000 0.764 590 A CB 0.046 19.033 19.000 -0.022 0.000 1.002 590 A HN 0.631 nan 8.150 nan 0.000 0.502 591 c N 1.104 119.712 118.600 0.014 0.000 4.356 591 c HA -0.088 4.475 4.570 -0.011 0.000 0.296 591 c C 0.765 174.889 174.090 0.056 0.000 1.424 591 c CA 0.725 57.055 56.329 0.001 0.000 2.000 591 c CB -2.828 39.619 42.510 -0.106 0.000 1.262 591 c HN 0.884 nan 8.230 nan 0.000 0.789 592 E N -0.152 120.111 120.200 0.106 0.000 2.392 592 E HA 0.484 4.827 4.350 -0.011 0.000 0.259 592 E C 0.994 177.701 176.600 0.178 0.000 1.108 592 E CA 1.609 58.096 56.400 0.144 0.000 0.916 592 E CB 1.128 30.944 29.700 0.193 0.000 0.989 592 E HN 1.079 nan 8.360 nan 0.000 0.432 593 G N 2.797 111.691 108.800 0.158 0.000 2.632 593 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.224 593 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.224 593 G C -0.998 174.010 174.900 0.179 0.000 1.341 593 G CA -0.331 44.871 45.100 0.171 0.000 0.880 593 G HN 0.518 nan 8.290 nan 0.000 0.566 594 D N 0.179 120.699 120.400 0.200 0.000 2.168 594 D HA 0.550 5.184 4.640 -0.011 0.000 0.246 594 D C 0.530 176.967 176.300 0.228 0.000 1.050 594 D CA 0.183 54.310 54.000 0.212 0.000 0.857 594 D CB 1.645 42.583 40.800 0.229 0.000 1.169 594 D HN 0.551 nan 8.370 nan 0.000 0.453 595 S N 0.754 116.606 115.700 0.254 0.000 2.575 595 S HA 0.285 4.748 4.470 -0.011 0.000 0.295 595 S C 1.439 176.168 174.600 0.214 0.000 1.267 595 S CA 0.957 59.357 58.200 0.333 0.000 1.074 595 S CB -0.154 63.316 63.200 0.450 0.000 0.829 595 S HN 0.705 nan 8.310 nan 0.000 0.497 596 G N 3.342 112.247 108.800 0.174 0.000 2.184 596 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.264 596 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.264 596 G C 0.555 175.533 174.900 0.129 0.000 0.975 596 G CA 0.218 45.355 45.100 0.061 0.000 0.642 596 G HN 1.230 nan 8.290 nan 0.000 0.536 597 G N 0.311 109.223 108.800 0.187 0.000 2.651 597 G HA2 0.589 4.542 3.960 -0.011 0.000 0.260 597 G HA3 0.589 4.542 3.960 -0.011 0.000 0.260 597 G C -1.914 173.136 174.900 0.250 0.000 1.216 597 G CA -0.310 44.918 45.100 0.213 0.000 0.913 597 G HN 0.318 nan 8.290 nan 0.000 0.535 598 P HA 0.278 nan 4.420 nan 0.000 0.285 598 P C -1.431 176.053 177.300 0.307 0.000 1.259 598 P CA -0.364 62.899 63.100 0.271 0.000 0.794 598 P CB 1.327 33.179 31.700 0.254 0.000 0.940 599 F N 5.008 125.049 119.950 0.152 0.000 2.403 599 F HA 0.398 4.917 4.527 -0.013 0.000 0.355 599 F C -0.530 175.343 175.800 0.122 0.000 1.119 599 F CA -0.700 57.344 58.000 0.072 0.000 1.007 599 F CB 1.040 39.988 39.000 -0.087 0.000 1.194 599 F HN 0.183 nan 8.300 nan 0.000 0.443 600 V N 4.337 124.216 119.914 -0.059 0.000 2.881 600 V HA 0.716 4.829 4.120 -0.011 0.000 0.316 600 V C -0.687 175.469 176.094 0.103 0.000 1.070 600 V CA -0.897 61.473 62.300 0.116 0.000 0.976 600 V CB 2.060 33.999 31.823 0.193 0.000 1.038 600 V HN 0.830 nan 8.190 nan 0.000 0.446 601 M N 2.387 122.120 119.600 0.220 0.000 2.518 601 M HA 0.540 5.013 4.480 -0.011 0.000 0.300 601 M C -0.861 175.406 176.300 -0.055 0.000 1.175 601 M CA -0.574 54.780 55.300 0.091 0.000 0.890 601 M CB 2.774 35.398 32.600 0.039 0.000 1.710 601 M HN 0.785 nan 8.290 nan 0.000 0.453 602 K N 0.989 121.129 120.400 -0.435 0.000 2.185 602 K HA 0.431 4.744 4.320 -0.011 0.000 0.269 602 K C -0.019 176.359 176.600 -0.370 0.000 0.987 602 K CA -0.136 55.673 56.287 -0.795 0.000 0.865 602 K CB 1.820 33.411 32.500 -1.516 0.000 1.090 602 K HN 0.755 nan 8.250 nan 0.000 0.450 603 S N 2.916 118.486 115.700 -0.216 0.000 2.118 603 S HA -0.096 4.368 4.470 -0.011 0.000 0.175 603 S C 0.732 175.249 174.600 -0.139 0.000 1.365 603 S CA 0.928 59.056 58.200 -0.121 0.000 1.837 603 S CB -0.317 62.898 63.200 0.025 0.000 0.537 603 S HN 1.023 nan 8.310 nan 0.000 0.374 604 N N 0.821 119.540 118.700 0.031 0.000 2.231 604 N HA -0.398 4.335 4.740 -0.011 0.000 0.232 604 N C 0.251 175.782 175.510 0.035 0.000 1.357 604 N CA 1.278 54.365 53.050 0.062 0.000 0.795 604 N CB -1.388 37.181 38.487 0.137 0.000 1.266 604 N HN 0.671 nan 8.380 nan 0.000 0.616 605 N N -0.890 117.802 118.700 -0.013 0.000 2.828 605 N HA -0.183 4.550 4.740 -0.011 0.000 0.248 605 N C -0.978 174.479 175.510 -0.088 0.000 1.044 605 N CA 1.483 54.500 53.050 -0.055 0.000 0.851 605 N CB -0.713 37.769 38.487 -0.009 0.000 1.136 605 N HN 0.624 nan 8.380 nan 0.000 0.572 606 R N -0.806 119.650 120.500 -0.072 0.000 2.604 606 R HA 0.409 4.742 4.340 -0.011 0.000 0.287 606 R C -0.445 175.734 176.300 -0.200 0.000 0.970 606 R CA -0.620 55.413 56.100 -0.113 0.000 0.946 606 R CB 0.632 30.816 30.300 -0.194 0.000 1.127 606 R HN 0.091 nan 8.270 nan 0.000 0.473 607 W N 1.489 122.678 121.300 -0.184 0.000 2.261 607 W HA 0.265 4.920 4.660 -0.010 0.000 0.323 607 W C -0.362 175.863 176.519 -0.490 0.000 1.243 607 W CA 0.195 57.395 57.345 -0.241 0.000 1.210 607 W CB 0.456 29.724 29.460 -0.321 0.000 1.149 607 W HN 0.392 nan 8.180 nan 0.000 0.562 608 Y N 0.941 121.237 120.300 -0.007 0.000 2.442 608 Y HA 0.193 4.736 4.550 -0.012 0.000 0.344 608 Y C 0.100 175.996 175.900 -0.007 0.000 0.976 608 Y CA -1.412 56.665 58.100 -0.038 0.000 1.040 608 Y CB 1.886 40.346 38.460 0.000 0.000 1.228 608 Y HN 0.320 nan 8.280 nan 0.000 0.451 609 Q N 2.961 122.836 119.800 0.124 0.000 2.304 609 Q HA 0.196 4.529 4.340 -0.011 0.000 0.260 609 Q C 0.006 176.172 176.000 0.277 0.000 0.965 609 Q CA -0.061 55.842 55.803 0.166 0.000 0.898 609 Q CB 0.714 29.524 28.738 0.121 0.000 1.196 609 Q HN 0.790 nan 8.270 nan 0.000 0.402 610 M N 1.839 121.655 119.600 0.360 0.000 2.449 610 M HA 0.316 4.790 4.480 -0.011 0.000 0.262 610 M C 0.326 176.911 176.300 0.476 0.000 1.152 610 M CA 0.534 56.062 55.300 0.380 0.000 1.104 610 M CB 1.063 33.864 32.600 0.335 0.000 1.416 610 M HN 0.689 nan 8.290 nan 0.000 0.519 611 G N 0.223 109.321 108.800 0.496 0.000 2.660 611 G HA2 0.674 4.627 3.960 -0.011 0.000 0.290 611 G HA3 0.674 4.627 3.960 -0.011 0.000 0.290 611 G C -1.587 173.509 174.900 0.327 0.000 1.432 611 G CA -0.567 44.772 45.100 0.398 0.000 0.807 611 G HN 0.082 nan 8.290 nan 0.000 0.485 612 I N 0.793 121.505 120.570 0.237 0.000 2.406 612 I HA 0.276 4.439 4.170 -0.011 0.000 0.290 612 I C 0.106 176.346 176.117 0.205 0.000 0.999 612 I CA -1.056 60.372 61.300 0.213 0.000 1.124 612 I CB 2.182 40.257 38.000 0.124 0.000 1.289 612 I HN 0.123 nan 8.210 nan 0.000 0.441 613 V N 5.535 125.610 119.914 0.268 0.000 2.493 613 V HA 0.023 4.136 4.120 -0.011 0.000 0.292 613 V C 0.544 176.685 176.094 0.078 0.000 1.016 613 V CA 0.725 63.117 62.300 0.154 0.000 1.097 613 V CB 0.509 32.480 31.823 0.245 0.000 0.947 613 V HN 0.890 nan 8.190 nan 0.000 0.479 614 S N 4.120 119.768 115.700 -0.087 0.000 3.137 614 S HA 0.836 5.299 4.470 -0.011 0.000 0.292 614 S C -1.243 173.367 174.600 0.018 0.000 1.041 614 S CA -0.416 57.744 58.200 -0.067 0.000 0.956 614 S CB 1.453 64.551 63.200 -0.169 0.000 1.360 614 S HN 0.851 nan 8.310 nan 0.000 0.690 615 W N -1.154 120.068 121.300 -0.129 0.000 3.018 615 W HA 0.814 5.466 4.660 -0.013 0.000 0.352 615 W C 0.161 176.347 176.519 -0.556 0.000 1.230 615 W CA -0.328 56.886 57.345 -0.217 0.000 1.162 615 W CB 0.276 29.611 29.460 -0.208 0.000 1.483 615 W HN 0.707 nan 8.180 nan 0.000 0.584 616 G N 0.151 108.471 108.800 -0.799 0.000 2.548 616 G HA2 0.237 4.191 3.960 -0.011 0.000 0.221 616 G HA3 0.237 4.191 3.960 -0.011 0.000 0.221 616 G C -0.198 174.489 174.900 -0.354 0.000 1.796 616 G CA -0.305 44.002 45.100 -1.322 0.000 0.889 616 G HN 0.593 nan 8.290 nan 0.000 0.599 620 c N 2.442 119.726 118.600 -2.194 0.000 3.837 620 c HA 0.106 4.669 4.570 -0.011 0.000 0.585 620 c C 2.291 175.815 174.090 -0.943 0.000 1.112 620 c CA -0.406 55.049 56.329 -1.457 0.000 1.153 620 c CB -2.330 39.268 42.510 -1.521 0.000 1.405 620 c HN 0.719 nan 8.230 nan 0.000 0.646 621 R N -0.212 120.164 120.500 -0.207 0.000 2.480 621 R HA -0.157 4.177 4.340 -0.011 0.000 0.243 621 R C -0.691 175.551 176.300 -0.096 0.000 1.201 621 R CA 0.894 56.924 56.100 -0.116 0.000 1.088 621 R CB -0.826 29.438 30.300 -0.059 0.000 0.829 621 R HN 0.531 nan 8.270 nan 0.000 0.498 622 D N 0.872 121.185 120.400 -0.146 0.000 2.336 622 D HA 0.207 4.840 4.640 -0.011 0.000 0.249 622 D C 0.877 177.138 176.300 -0.066 0.000 1.213 622 D CA 0.218 54.202 54.000 -0.028 0.000 0.870 622 D CB 1.437 42.248 40.800 0.018 0.000 1.076 622 D HN 0.346 nan 8.370 nan 0.000 0.483 623 G N 1.586 110.358 108.800 -0.046 0.000 3.215 623 G HA2 -0.042 3.911 3.960 -0.011 0.000 0.236 623 G HA3 -0.042 3.911 3.960 -0.011 0.000 0.236 623 G C 1.095 175.920 174.900 -0.125 0.000 1.029 623 G CA -0.159 44.892 45.100 -0.082 0.000 0.909 623 G HN 0.198 nan 8.290 nan 0.000 0.543 624 K N -0.528 119.773 120.400 -0.164 0.000 2.167 624 K HA 0.284 4.597 4.320 -0.011 0.000 0.214 624 K C -0.134 176.129 176.600 -0.562 0.000 1.024 624 K CA 0.458 56.492 56.287 -0.422 0.000 0.951 624 K CB 0.136 32.341 32.500 -0.491 0.000 0.907 624 K HN 0.235 nan 8.250 nan 0.000 0.459 625 Y N 0.155 120.387 120.300 -0.113 0.000 2.587 625 Y HA 0.467 5.010 4.550 -0.012 0.000 0.337 625 Y C 0.657 176.384 175.900 -0.288 0.000 1.065 625 Y CA -1.271 56.712 58.100 -0.195 0.000 1.126 625 Y CB 1.021 39.314 38.460 -0.278 0.000 1.279 625 Y HN 0.115 nan 8.280 nan 0.000 0.489 626 G N 0.278 109.062 108.800 -0.026 0.000 2.476 626 G HA2 0.493 4.446 3.960 -0.011 0.000 0.286 626 G HA3 0.493 4.446 3.960 -0.011 0.000 0.286 626 G C -1.580 172.997 174.900 -0.539 0.000 1.177 626 G CA -0.328 44.681 45.100 -0.151 0.000 0.870 626 G HN 0.310 nan 8.290 nan 0.000 0.528 627 F N -0.383 119.250 119.950 -0.529 0.000 2.480 627 F HA 0.587 5.106 4.527 -0.012 0.000 0.329 627 F C -0.595 174.561 175.800 -1.073 0.000 1.091 627 F CA -0.557 57.105 58.000 -0.563 0.000 0.972 627 F CB 2.110 40.940 39.000 -0.284 0.000 1.150 627 F HN 0.290 nan 8.300 nan 0.000 0.467 628 Y N -0.253 119.722 120.300 -0.541 0.000 2.457 628 Y HA 0.435 4.979 4.550 -0.010 0.000 0.343 628 Y C -0.143 175.373 175.900 -0.639 0.000 0.994 628 Y CA -1.284 56.372 58.100 -0.739 0.000 1.031 628 Y CB 2.047 39.658 38.460 -1.414 0.000 1.246 628 Y HN 0.417 nan 8.280 nan 0.000 0.449 629 T N 3.318 117.780 114.554 -0.153 0.000 2.780 629 T HA 0.152 4.495 4.350 -0.011 0.000 0.294 629 T C -0.237 174.526 174.700 0.106 0.000 0.949 629 T CA -0.548 61.531 62.100 -0.036 0.000 1.074 629 T CB -0.094 68.763 68.868 -0.019 0.000 0.910 629 T HN 0.420 nan 8.240 nan 0.000 0.501 630 H N 2.085 121.302 119.070 0.245 0.000 2.897 630 H HA 0.069 4.619 4.556 -0.010 0.000 0.347 630 H C 1.324 176.707 175.328 0.092 0.000 1.068 630 H CA -0.011 56.211 56.048 0.289 0.000 1.426 630 H CB 0.929 30.840 29.762 0.248 0.000 1.410 630 H HN 0.499 nan 8.280 nan 0.000 0.597 631 V N 2.077 122.175 119.914 0.307 0.000 3.660 631 V HA -0.030 4.083 4.120 -0.011 0.000 0.276 631 V C 1.721 177.880 176.094 0.109 0.000 1.317 631 V CA 0.347 62.753 62.300 0.177 0.000 1.097 631 V CB -0.915 31.045 31.823 0.229 0.000 0.863 631 V HN 0.568 nan 8.190 nan 0.000 0.438 632 F N 1.595 121.593 119.950 0.081 0.000 2.365 632 F HA 0.226 4.746 4.527 -0.011 0.000 0.300 632 F C 2.056 177.825 175.800 -0.051 0.000 1.090 632 F CA 0.880 58.869 58.000 -0.018 0.000 1.408 632 F CB -0.580 38.353 39.000 -0.110 0.000 1.060 632 F HN -0.003 nan 8.300 nan 0.000 0.534 633 R N 0.722 120.832 120.500 -0.650 0.000 2.310 633 R HA 0.222 4.555 4.340 -0.011 0.000 0.202 633 R C 1.617 177.831 176.300 -0.143 0.000 0.933 633 R CA 0.289 56.108 56.100 -0.468 0.000 1.054 633 R CB -0.181 29.733 30.300 -0.644 0.000 0.985 633 R HN 0.419 nan 8.270 nan 0.000 0.489 634 L N 0.354 121.566 121.223 -0.019 0.000 2.492 634 L HA 0.002 4.335 4.340 -0.011 0.000 0.223 634 L C 1.930 178.961 176.870 0.269 0.000 1.132 634 L CA 0.652 55.614 54.840 0.203 0.000 0.850 634 L CB -0.147 42.077 42.059 0.276 0.000 0.966 634 L HN 0.077 nan 8.230 nan 0.000 0.454 635 K N 0.300 120.758 120.400 0.097 0.000 2.026 635 K HA -0.139 4.174 4.320 -0.011 0.000 0.208 635 K C 2.001 178.726 176.600 0.208 0.000 1.048 635 K CA 0.995 57.302 56.287 0.033 0.000 0.929 635 K CB 0.000 32.150 32.500 -0.583 0.000 0.713 635 K HN 0.140 nan 8.250 nan 0.000 0.439 636 K N 0.049 120.557 120.400 0.181 0.000 2.148 636 K HA -0.163 4.150 4.320 -0.011 0.000 0.204 636 K C 1.767 178.492 176.600 0.208 0.000 1.050 636 K CA 0.889 57.306 56.287 0.216 0.000 0.942 636 K CB -0.271 32.327 32.500 0.162 0.000 0.724 636 K HN 0.302 nan 8.250 nan 0.000 0.446 637 W N 1.997 123.382 121.300 0.141 0.000 2.354 637 W HA -0.119 4.533 4.660 -0.013 0.000 0.315 637 W C 1.745 178.330 176.519 0.111 0.000 1.206 637 W CA 1.175 58.637 57.345 0.196 0.000 1.290 637 W CB -0.552 29.065 29.460 0.261 0.000 1.152 637 W HN -0.101 nan 8.180 nan 0.000 0.489 638 I N 0.591 121.097 120.570 -0.106 0.000 2.163 638 I HA -0.400 3.763 4.170 -0.011 0.000 0.243 638 I C 2.799 178.760 176.117 -0.260 0.000 1.085 638 I CA 2.042 63.090 61.300 -0.419 0.000 1.347 638 I CB -0.933 36.984 38.000 -0.138 0.000 1.044 638 I HN 0.166 nan 8.210 nan 0.000 0.408 639 Q N 1.332 121.224 119.800 0.154 0.000 2.045 639 Q HA -0.287 4.046 4.340 -0.011 0.000 0.206 639 Q C 2.211 178.166 176.000 -0.076 0.000 0.991 639 Q CA 1.973 57.855 55.803 0.132 0.000 0.851 639 Q CB 0.002 28.825 28.738 0.142 0.000 0.911 639 Q HN 0.455 nan 8.270 nan 0.000 0.418 640 K N -0.627 119.705 120.400 -0.113 0.000 2.148 640 K HA -0.089 4.224 4.320 -0.011 0.000 0.204 640 K C 2.067 178.605 176.600 -0.103 0.000 1.050 640 K CA 1.113 57.338 56.287 -0.105 0.000 0.942 640 K CB 0.094 32.474 32.500 -0.199 0.000 0.724 640 K HN 0.073 nan 8.250 nan 0.000 0.446 641 V N 2.324 122.029 119.914 -0.348 0.000 2.270 641 V HA -0.238 3.875 4.120 -0.011 0.000 0.245 641 V C 2.218 178.032 176.094 -0.467 0.000 1.043 641 V CA 1.920 63.857 62.300 -0.604 0.000 1.014 641 V CB -0.452 30.631 31.823 -1.233 0.000 0.645 641 V HN 0.387 nan 8.190 nan 0.000 0.447 642 I N -1.206 119.065 120.570 -0.499 0.000 2.315 642 I HA -0.169 3.995 4.170 -0.011 0.000 0.248 642 I C 1.920 178.059 176.117 0.036 0.000 1.117 642 I CA 1.976 63.117 61.300 -0.266 0.000 1.404 642 I CB -0.676 37.055 38.000 -0.448 0.000 1.071 642 I HN 0.193 nan 8.210 nan 0.000 0.419 643 D N 0.733 121.124 120.400 -0.015 0.000 2.219 643 D HA -0.187 4.446 4.640 -0.011 0.000 0.205 643 D C 2.167 178.500 176.300 0.055 0.000 0.970 643 D CA 1.091 55.106 54.000 0.025 0.000 0.851 643 D CB -0.202 40.589 40.800 -0.015 0.000 0.943 643 D HN 0.610 nan 8.370 nan 0.000 0.488 644 Q N -0.590 119.251 119.800 0.069 0.000 2.049 644 Q HA -0.135 4.198 4.340 -0.011 0.000 0.198 644 Q C 2.053 178.148 176.000 0.159 0.000 0.971 644 Q CA 0.723 56.593 55.803 0.111 0.000 0.833 644 Q CB -0.229 28.590 28.738 0.135 0.000 0.896 644 Q HN 0.234 nan 8.270 nan 0.000 0.434 645 F N 0.324 120.342 119.950 0.115 0.000 2.161 645 F HA -0.071 4.449 4.527 -0.011 0.000 0.300 645 F C 1.225 177.107 175.800 0.138 0.000 1.089 645 F CA 1.889 60.008 58.000 0.198 0.000 1.282 645 F CB -0.302 38.906 39.000 0.347 0.000 1.010 645 F HN 0.355 nan 8.300 nan 0.000 0.485 646 G N 0.181 109.141 108.800 0.267 0.000 2.615 646 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.218 646 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.218 646 G C -0.421 174.644 174.900 0.276 0.000 1.339 646 G CA -0.231 44.957 45.100 0.146 0.000 0.884 646 G HN 0.455 nan 8.290 nan 0.000 0.559 647 E N 0.000 120.293 120.200 0.155 0.000 2.725 647 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 647 E CA 0.000 56.503 56.400 0.172 0.000 0.976 647 E CB 0.000 29.757 29.700 0.095 0.000 0.812 647 E HN 0.000 nan 8.360 nan 0.000 0.440