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 2znl_1_A DATA FIRST_RESID 257 DATA SEQUENCE IEPFLKTTPR PLRLPNGPPC SQRSKFLLMD ALKLSIEDPS HEGEGIPLYD DATA SEQUENCE AIKCMRTFFG WKEPNVVKPH EKGINPNYLL SWKQVLAELQ DIXXXXXIPK DATA SEQUENCE TKNMKKTSQL KWALGXXXXX XXXXXXXXXX XXXXXXXXXX XPELRSLASW DATA SEQUENCE IQNEFNKACE LTDSSWIELD EIGEDVAPIE HIASMRRNYF TSEVSHCRAT DATA SEQUENCE EYIMKGVYIN TALLNASCAA MDDFQLIPMI SKCRTKEGRR KTNLYGFIIK DATA SEQUENCE GRSHLRNDTD VVNFVSMEFS LTDPRLEPHK WEKYCVLEIG DMLXXXXXXX DATA SEQUENCE XSRPMFLYVR TNGTSKIKMK WGMEMRRCLL QSLQQIESMI EAESSVKEKD DATA SEQUENCE MTKEFFENKS ETWPIGESPK GVEESSIGKV CRTLLAKSVF NSLYASPQLE DATA SEQUENCE GFSAESRKLL LIVQALRDNL EPGTFDLGGL YEAIEECLIN DPWVLLNASW DATA SEQUENCE FNSFLTHALS 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 257 I HA 0.000 nan 4.170 nan 0.000 0.288 257 I C 0.000 176.147 176.117 0.050 0.000 1.063 257 I CA 0.000 61.312 61.300 0.019 0.000 1.566 257 I CB 0.000 38.023 38.000 0.039 0.000 1.214 258 E N 2.958 123.187 120.200 0.049 0.000 2.368 258 E HA 0.202 4.547 4.350 -0.009 0.000 0.283 258 E C -1.247 175.341 176.600 -0.020 0.000 1.476 258 E CA -1.684 54.759 56.400 0.072 0.000 1.786 258 E CB -0.015 29.744 29.700 0.098 0.000 1.518 258 E HN 0.255 nan 8.360 nan 0.000 0.456 259 P HA -0.220 nan 4.420 nan 0.000 0.220 259 P C 0.508 177.637 177.300 -0.285 0.000 1.144 259 P CA 1.154 64.108 63.100 -0.243 0.000 0.808 259 P CB 0.023 31.484 31.700 -0.399 0.000 0.763 260 F N -1.486 118.453 119.950 -0.017 0.000 2.811 260 F HA 0.091 4.612 4.527 -0.009 0.000 0.301 260 F C 2.092 177.881 175.800 -0.018 0.000 1.151 260 F CA 0.199 58.187 58.000 -0.020 0.000 1.412 260 F CB -0.157 38.832 39.000 -0.019 0.000 1.113 260 F HN -0.164 nan 8.300 nan 0.000 0.579 261 L N -1.158 120.136 121.223 0.118 0.000 2.556 261 L HA 0.124 4.459 4.340 -0.009 0.000 0.226 261 L C 0.779 177.670 176.870 0.034 0.000 1.089 261 L CA 0.330 55.213 54.840 0.073 0.000 0.864 261 L CB -0.055 42.033 42.059 0.049 0.000 1.067 261 L HN -0.190 nan 8.230 nan 0.000 0.477 262 K N 1.322 121.726 120.400 0.006 0.000 2.156 262 K HA 0.218 4.532 4.320 -0.009 0.000 0.271 262 K C -0.047 176.546 176.600 -0.012 0.000 0.995 262 K CA -0.156 56.123 56.287 -0.012 0.000 0.890 262 K CB 1.821 34.298 32.500 -0.038 0.000 1.073 262 K HN -0.169 nan 8.250 nan 0.000 0.454 263 T N 1.434 115.989 114.554 0.001 0.000 2.738 263 T HA 0.267 4.612 4.350 -0.009 0.000 0.298 263 T C -0.127 174.581 174.700 0.014 0.000 0.962 263 T CA -0.377 61.725 62.100 0.003 0.000 0.972 263 T CB 0.228 69.106 68.868 0.016 0.000 0.928 263 T HN 0.669 nan 8.240 nan 0.000 0.474 264 T N 2.191 116.743 114.554 -0.003 0.000 2.887 264 T HA 0.671 5.016 4.350 -0.009 0.000 0.292 264 T C -2.929 171.789 174.700 0.031 0.000 1.087 264 T CA -1.900 60.209 62.100 0.015 0.000 1.009 264 T CB 0.589 69.444 68.868 -0.022 0.000 1.203 264 T HN 0.340 nan 8.240 nan 0.000 0.518 265 P HA 0.221 nan 4.420 nan 0.000 0.263 265 P C 0.022 177.386 177.300 0.107 0.000 1.276 265 P CA -0.243 62.942 63.100 0.142 0.000 0.986 265 P CB -0.077 31.683 31.700 0.099 0.000 1.105 266 R N 4.953 125.510 120.500 0.096 0.000 2.549 266 R HA 0.642 4.977 4.340 -0.009 0.000 0.259 266 R C -2.377 174.050 176.300 0.211 0.000 1.095 266 R CA -1.940 54.188 56.100 0.047 0.000 1.148 266 R CB -0.188 30.054 30.300 -0.097 0.000 1.181 266 R HN 0.171 nan 8.270 nan 0.000 0.571 267 P HA 0.196 nan 4.420 nan 0.000 0.284 267 P C -0.685 176.794 177.300 0.299 0.000 1.292 267 P CA -0.640 62.605 63.100 0.243 0.000 0.800 267 P CB 0.796 32.575 31.700 0.132 0.000 1.188 268 L N 0.407 121.816 121.223 0.311 0.000 2.326 268 L HA 0.386 4.721 4.340 -0.009 0.000 0.278 268 L C 1.368 178.326 176.870 0.146 0.000 1.092 268 L CA -0.599 54.403 54.840 0.269 0.000 0.810 268 L CB 0.415 42.607 42.059 0.221 0.000 1.153 268 L HN 0.328 nan 8.230 nan 0.000 0.439 269 R N 3.932 124.499 120.500 0.113 0.000 2.296 269 R HA 0.360 4.695 4.340 -0.009 0.000 0.323 269 R C -0.783 175.533 176.300 0.027 0.000 1.067 269 R CA -0.311 55.822 56.100 0.054 0.000 0.946 269 R CB 0.312 30.637 30.300 0.041 0.000 0.991 269 R HN 0.557 nan 8.270 nan 0.000 0.448 270 L N 5.815 127.038 121.223 0.000 0.000 2.387 270 L HA 0.538 4.872 4.340 -0.009 0.000 0.266 270 L C -1.756 175.093 176.870 -0.034 0.000 1.059 270 L CA -2.162 52.657 54.840 -0.034 0.000 0.801 270 L CB 1.186 43.206 42.059 -0.065 0.000 1.223 270 L HN 0.524 nan 8.230 nan 0.000 0.456 271 P HA 0.188 nan 4.420 nan 0.000 0.281 271 P C -1.276 176.000 177.300 -0.041 0.000 1.249 271 P CA -0.507 62.570 63.100 -0.038 0.000 0.810 271 P CB 1.001 32.676 31.700 -0.043 0.000 1.008 272 N N -0.128 118.554 118.700 -0.031 0.000 2.443 272 N HA 0.641 5.375 4.740 -0.009 0.000 0.295 272 N C -0.494 175.000 175.510 -0.027 0.000 1.076 272 N CA -0.022 53.010 53.050 -0.030 0.000 0.919 272 N CB 1.038 39.512 38.487 -0.021 0.000 1.176 272 N HN 0.742 nan 8.380 nan 0.000 0.487 273 G N 1.593 110.376 108.800 -0.030 0.000 2.325 273 G HA2 0.228 4.182 3.960 -0.009 0.000 0.297 273 G HA3 0.228 4.182 3.960 -0.009 0.000 0.297 273 G C -3.189 171.694 174.900 -0.028 0.000 1.448 273 G CA -0.917 44.169 45.100 -0.023 0.000 0.838 273 G HN 0.478 nan 8.290 nan 0.000 0.579 274 P HA 0.306 nan 4.420 nan 0.000 0.271 274 P C -2.435 174.845 177.300 -0.032 0.000 1.218 274 P CA -1.077 62.010 63.100 -0.022 0.000 0.780 274 P CB -0.005 31.698 31.700 0.005 0.000 0.901 275 P HA -0.067 nan 4.420 nan 0.000 0.265 275 P C 0.148 177.480 177.300 0.054 0.000 1.187 275 P CA -0.063 62.984 63.100 -0.089 0.000 0.766 275 P CB -0.044 31.454 31.700 -0.335 0.000 0.820 276 C N 1.811 121.161 119.300 0.083 0.000 2.727 276 C HA 0.564 5.019 4.460 -0.009 0.000 0.401 276 C C 0.881 176.114 174.990 0.404 0.000 1.294 276 C CA -0.225 58.891 59.018 0.162 0.000 2.134 276 C CB -0.819 26.956 27.740 0.057 0.000 2.724 276 C HN 0.696 nan 8.230 nan 0.000 0.677 277 S N 0.529 116.425 115.700 0.326 0.000 2.745 277 S HA 0.629 5.094 4.470 -0.009 0.000 0.306 277 S C -0.918 173.762 174.600 0.134 0.000 1.137 277 S CA -0.577 57.730 58.200 0.177 0.000 0.900 277 S CB 1.201 64.416 63.200 0.025 0.000 1.176 277 S HN 1.076 nan 8.310 nan 0.000 0.520 278 Q N 0.432 120.042 119.800 -0.317 0.000 2.260 278 Q HA 0.572 4.907 4.340 -0.009 0.000 0.242 278 Q C 0.175 176.188 176.000 0.022 0.000 0.932 278 Q CA -0.122 55.478 55.803 -0.339 0.000 0.891 278 Q CB 0.900 29.213 28.738 -0.707 0.000 1.222 278 Q HN 0.876 nan 8.270 nan 0.000 0.453 279 R N -0.077 120.486 120.500 0.105 0.000 2.494 279 R HA 0.283 4.618 4.340 -0.009 0.000 0.400 279 R C -0.823 175.428 176.300 -0.083 0.000 0.856 279 R CA 0.055 56.187 56.100 0.053 0.000 1.112 279 R CB -0.445 29.924 30.300 0.114 0.000 1.697 279 R HN 0.518 nan 8.270 nan 0.000 0.544 280 S N 0.387 115.964 115.700 -0.206 0.000 2.617 280 S HA 0.297 4.762 4.470 -0.009 0.000 0.269 280 S C 0.822 175.180 174.600 -0.403 0.000 1.292 280 S CA -0.937 56.954 58.200 -0.515 0.000 1.010 280 S CB 1.647 64.331 63.200 -0.861 0.000 0.944 280 S HN 0.118 nan 8.310 nan 0.000 0.536 281 K N 0.045 120.130 120.400 -0.525 0.000 2.160 281 K HA -0.031 4.283 4.320 -0.009 0.000 0.206 281 K C 0.271 176.771 176.600 -0.166 0.000 1.047 281 K CA 1.327 57.440 56.287 -0.291 0.000 0.930 281 K CB -0.596 31.777 32.500 -0.212 0.000 0.720 281 K HN 0.782 nan 8.250 nan 0.000 0.450 282 F N -1.706 118.156 119.950 -0.146 0.000 2.692 282 F HA 0.454 4.975 4.527 -0.009 0.000 0.320 282 F C -0.105 175.568 175.800 -0.211 0.000 1.123 282 F CA -1.719 56.192 58.000 -0.148 0.000 0.961 282 F CB 0.240 39.108 39.000 -0.220 0.000 1.383 282 F HN -0.367 nan 8.300 nan 0.000 0.483 283 L N 1.734 123.022 121.223 0.108 0.000 2.452 283 L HA 0.284 4.619 4.340 -0.009 0.000 0.267 283 L C 0.226 177.043 176.870 -0.089 0.000 1.188 283 L CA -0.181 54.628 54.840 -0.051 0.000 0.821 283 L CB 0.675 42.655 42.059 -0.131 0.000 1.102 283 L HN 0.719 nan 8.230 nan 0.000 0.470 284 L N 1.676 122.794 121.223 -0.176 0.000 3.073 284 L HA 0.160 4.495 4.340 -0.009 0.000 0.194 284 L C 1.945 178.834 176.870 0.031 0.000 1.355 284 L CA -0.271 54.358 54.840 -0.350 0.000 2.306 284 L CB -0.390 41.403 42.059 -0.445 0.000 2.239 284 L HN 0.727 nan 8.230 nan 0.000 0.978 285 M N -0.446 119.245 119.600 0.152 0.000 2.267 285 M HA -0.144 4.331 4.480 -0.009 0.000 0.263 285 M C 0.803 177.174 176.300 0.118 0.000 1.063 285 M CA 1.857 57.281 55.300 0.206 0.000 1.090 285 M CB -0.679 32.045 32.600 0.208 0.000 1.392 285 M HN 0.290 nan 8.290 nan 0.000 0.422 286 D N 1.827 122.254 120.400 0.044 0.000 2.363 286 D HA 0.216 4.851 4.640 -0.009 0.000 0.220 286 D C 0.960 177.224 176.300 -0.060 0.000 0.994 286 D CA 0.565 54.540 54.000 -0.041 0.000 0.890 286 D CB -0.004 40.687 40.800 -0.182 0.000 0.906 286 D HN 0.506 nan 8.370 nan 0.000 0.530 287 A N 0.846 123.673 122.820 0.012 0.000 2.475 287 A HA 0.291 4.605 4.320 -0.009 0.000 0.239 287 A C -0.109 177.546 177.584 0.118 0.000 1.087 287 A CA 0.127 52.213 52.037 0.082 0.000 0.779 287 A CB 0.334 19.433 19.000 0.164 0.000 1.036 287 A HN 0.216 nan 8.150 nan 0.000 0.506 288 L N -0.096 121.225 121.223 0.164 0.000 2.614 288 L HA 0.523 4.858 4.340 -0.009 0.000 0.264 288 L C -0.787 176.129 176.870 0.076 0.000 0.940 288 L CA -0.126 54.764 54.840 0.082 0.000 0.903 288 L CB 1.677 43.754 42.059 0.030 0.000 1.306 288 L HN 0.725 nan 8.230 nan 0.000 0.410 289 K N 4.716 125.077 120.400 -0.066 0.000 2.138 289 K HA 0.707 5.022 4.320 -0.009 0.000 0.263 289 K C -1.241 175.236 176.600 -0.205 0.000 0.965 289 K CA -0.537 55.628 56.287 -0.204 0.000 0.868 289 K CB 1.599 33.933 32.500 -0.278 0.000 1.083 289 K HN 0.585 nan 8.250 nan 0.000 0.443 290 L N 2.555 123.650 121.223 -0.213 0.000 2.296 290 L HA 0.424 4.758 4.340 -0.009 0.000 0.286 290 L C -0.368 176.426 176.870 -0.126 0.000 1.023 290 L CA -0.373 54.338 54.840 -0.215 0.000 0.812 290 L CB 1.574 43.469 42.059 -0.272 0.000 1.223 290 L HN 0.760 nan 8.230 nan 0.000 0.421 291 S N 2.928 118.573 115.700 -0.092 0.000 2.697 291 S HA 0.802 5.267 4.470 -0.009 0.000 0.289 291 S C -0.743 173.845 174.600 -0.020 0.000 1.149 291 S CA -0.888 57.276 58.200 -0.059 0.000 0.850 291 S CB 2.224 65.378 63.200 -0.076 0.000 1.151 291 S HN 0.364 nan 8.310 nan 0.000 0.491 292 I N 0.663 121.232 120.570 -0.001 0.000 2.545 292 I HA 0.491 4.656 4.170 -0.009 0.000 0.292 292 I C -0.290 175.834 176.117 0.012 0.000 1.040 292 I CA -0.562 60.754 61.300 0.027 0.000 1.068 292 I CB 1.984 40.031 38.000 0.078 0.000 1.251 292 I HN 0.614 nan 8.210 nan 0.000 0.424 293 E N 3.462 123.667 120.200 0.009 0.000 2.227 293 E HA 0.241 4.586 4.350 -0.009 0.000 0.268 293 E C -0.829 175.770 176.600 -0.002 0.000 0.990 293 E CA -0.645 55.749 56.400 -0.011 0.000 0.856 293 E CB 0.720 30.410 29.700 -0.017 0.000 1.159 293 E HN 0.538 nan 8.360 nan 0.000 0.401 294 D N 0.835 121.225 120.400 -0.018 0.000 2.702 294 D HA -0.132 4.503 4.640 -0.009 0.000 0.233 294 D C -2.228 174.066 176.300 -0.010 0.000 1.164 294 D CA 0.378 54.368 54.000 -0.017 0.000 0.638 294 D CB -1.392 39.400 40.800 -0.012 0.000 1.041 294 D HN 0.245 nan 8.370 nan 0.000 0.422 295 P HA 0.063 nan 4.420 nan 0.000 0.267 295 P C 0.477 177.708 177.300 -0.115 0.000 1.205 295 P CA 0.120 63.221 63.100 0.002 0.000 0.765 295 P CB 1.041 32.767 31.700 0.044 0.000 0.828 296 S N 0.161 115.790 115.700 -0.118 0.000 2.817 296 S HA 0.023 4.487 4.470 -0.009 0.000 0.262 296 S C 0.937 175.436 174.600 -0.168 0.000 1.051 296 S CA -0.510 57.596 58.200 -0.158 0.000 1.185 296 S CB -0.945 62.221 63.200 -0.056 0.000 1.152 296 S HN 0.675 nan 8.310 nan 0.000 0.653 297 H N 2.379 121.462 119.070 0.021 0.000 3.089 297 H HA 0.064 4.615 4.556 -0.009 0.000 0.369 297 H C -0.542 174.795 175.328 0.016 0.000 1.289 297 H CA 0.487 56.543 56.048 0.014 0.000 1.399 297 H CB 0.104 29.875 29.762 0.016 0.000 1.337 297 H HN 0.376 nan 8.280 nan 0.000 0.598 298 E N 0.247 120.533 120.200 0.143 0.000 2.257 298 E HA 0.278 4.623 4.350 -0.009 0.000 0.278 298 E C 0.866 177.537 176.600 0.118 0.000 1.049 298 E CA 0.227 56.663 56.400 0.062 0.000 0.876 298 E CB 0.683 30.389 29.700 0.011 0.000 1.035 298 E HN 0.871 nan 8.360 nan 0.000 0.419 299 G N 3.011 111.890 108.800 0.132 0.000 2.136 299 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.242 299 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.242 299 G C 0.143 175.247 174.900 0.340 0.000 0.989 299 G CA 0.479 45.753 45.100 0.290 0.000 0.682 299 G HN 0.650 nan 8.290 nan 0.000 0.522 300 E N -0.433 119.814 120.200 0.077 0.000 2.437 300 E HA 0.432 4.777 4.350 -0.009 0.000 0.263 300 E C 1.466 178.107 176.600 0.069 0.000 1.030 300 E CA 0.878 57.247 56.400 -0.052 0.000 0.934 300 E CB 0.595 29.940 29.700 -0.592 0.000 0.943 300 E HN 1.711 nan 8.360 nan 0.000 0.444 301 G N 2.347 111.216 108.800 0.115 0.000 2.308 301 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.221 301 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.221 301 G C 0.154 175.111 174.900 0.096 0.000 1.032 301 G CA -0.113 45.041 45.100 0.090 0.000 0.623 301 G HN 0.554 nan 8.290 nan 0.000 0.506 302 I N 3.310 123.950 120.570 0.116 0.000 2.337 302 I HA 0.322 4.487 4.170 -0.009 0.000 0.291 302 I C -0.569 175.528 176.117 -0.033 0.000 1.046 302 I CA -2.043 59.239 61.300 -0.030 0.000 1.324 302 I CB 1.738 39.584 38.000 -0.257 0.000 1.409 302 I HN -0.078 nan 8.210 nan 0.000 0.494 303 P HA -0.260 nan 4.420 nan 0.000 0.216 303 P C 1.811 179.140 177.300 0.047 0.000 1.167 303 P CA 1.405 64.528 63.100 0.039 0.000 0.914 303 P CB 0.186 31.905 31.700 0.032 0.000 0.793 304 L N -2.064 119.132 121.223 -0.046 0.000 2.131 304 L HA -0.195 4.140 4.340 -0.009 0.000 0.210 304 L C 2.255 179.217 176.870 0.154 0.000 1.092 304 L CA 1.880 56.739 54.840 0.031 0.000 0.759 304 L CB -0.656 41.367 42.059 -0.060 0.000 0.903 304 L HN 0.102 nan 8.230 nan 0.000 0.435 305 Y N -0.429 119.920 120.300 0.082 0.000 2.286 305 Y HA -0.216 4.329 4.550 -0.009 0.000 0.293 305 Y C 2.466 178.352 175.900 -0.024 0.000 1.124 305 Y CA 0.258 58.382 58.100 0.040 0.000 1.178 305 Y CB -0.064 38.447 38.460 0.085 0.000 1.010 305 Y HN 0.246 nan 8.280 nan 0.000 0.536 306 D N 0.612 121.165 120.400 0.255 0.000 2.092 306 D HA -0.199 4.435 4.640 -0.009 0.000 0.193 306 D C 2.256 178.618 176.300 0.103 0.000 0.994 306 D CA 1.453 55.563 54.000 0.183 0.000 0.828 306 D CB -0.542 40.385 40.800 0.211 0.000 0.963 306 D HN 0.316 nan 8.370 nan 0.000 0.450 307 A N 0.747 123.651 122.820 0.140 0.000 1.892 307 A HA -0.197 4.117 4.320 -0.009 0.000 0.218 307 A C 2.431 180.130 177.584 0.192 0.000 1.188 307 A CA 1.342 53.480 52.037 0.168 0.000 0.631 307 A CB -0.912 18.245 19.000 0.262 0.000 0.822 307 A HN 0.239 nan 8.150 nan 0.000 0.447 308 I N -0.751 119.924 120.570 0.175 0.000 2.208 308 I HA -0.268 3.897 4.170 -0.009 0.000 0.245 308 I C 2.528 178.677 176.117 0.053 0.000 1.097 308 I CA 1.378 62.754 61.300 0.127 0.000 1.363 308 I CB -0.247 37.813 38.000 0.100 0.000 1.051 308 I HN 0.192 nan 8.210 nan 0.000 0.413 309 K N 0.437 120.819 120.400 -0.030 0.000 2.057 309 K HA -0.163 4.152 4.320 -0.009 0.000 0.207 309 K C 2.251 178.849 176.600 -0.003 0.000 1.049 309 K CA 1.623 57.855 56.287 -0.092 0.000 0.931 309 K CB -0.554 31.748 32.500 -0.330 0.000 0.714 309 K HN 0.425 nan 8.250 nan 0.000 0.440 310 C N 0.839 120.162 119.300 0.039 0.000 2.429 310 C HA -0.048 4.407 4.460 -0.009 0.000 0.277 310 C C 2.761 177.807 174.990 0.092 0.000 1.262 310 C CA 0.445 59.492 59.018 0.048 0.000 1.733 310 C CB -0.685 27.076 27.740 0.035 0.000 2.010 310 C HN 0.442 nan 8.230 nan 0.000 0.483 311 M N 0.753 120.460 119.600 0.179 0.000 2.213 311 M HA -0.111 4.364 4.480 -0.009 0.000 0.263 311 M C 2.085 178.514 176.300 0.216 0.000 1.062 311 M CA 1.548 57.039 55.300 0.317 0.000 1.105 311 M CB -1.061 31.751 32.600 0.353 0.000 1.385 311 M HN 0.436 nan 8.290 nan 0.000 0.417 312 R N -0.067 120.470 120.500 0.062 0.000 2.323 312 R HA -0.031 4.304 4.340 -0.009 0.000 0.198 312 R C 1.901 178.064 176.300 -0.229 0.000 0.988 312 R CA 1.273 57.326 56.100 -0.080 0.000 1.041 312 R CB -0.482 29.791 30.300 -0.044 0.000 0.926 312 R HN 0.511 nan 8.270 nan 0.000 0.476 313 T N -2.257 112.239 114.554 -0.097 0.000 3.118 313 T HA -0.005 4.340 4.350 -0.009 0.000 0.260 313 T C 0.307 174.947 174.700 -0.101 0.000 1.139 313 T CA 0.167 62.236 62.100 -0.052 0.000 1.085 313 T CB -0.078 68.802 68.868 0.021 0.000 0.934 313 T HN 0.120 nan 8.240 nan 0.000 0.518 314 F N 0.595 120.273 119.950 -0.453 0.000 2.495 314 F HA 0.552 5.074 4.527 -0.009 0.000 0.327 314 F C -0.789 174.583 175.800 -0.713 0.000 1.103 314 F CA -1.878 55.822 58.000 -0.500 0.000 0.949 314 F CB 1.495 40.130 39.000 -0.607 0.000 1.142 314 F HN -0.079 nan 8.300 nan 0.000 0.457 315 F N 3.127 122.494 119.950 -0.972 0.000 2.724 315 F HA 0.298 4.820 4.527 -0.008 0.000 0.310 315 F C 1.529 176.764 175.800 -0.942 0.000 1.107 315 F CA -0.068 57.527 58.000 -0.676 0.000 1.218 315 F CB 1.128 39.937 39.000 -0.318 0.000 1.042 315 F HN 0.630 nan 8.300 nan 0.000 0.540 316 G N -0.892 106.774 108.800 -1.890 0.000 3.284 316 G HA2 0.031 3.986 3.960 -0.009 0.000 0.236 316 G HA3 0.031 3.986 3.960 -0.009 0.000 0.236 316 G C -0.161 174.444 174.900 -0.492 0.000 1.158 316 G CA -0.359 44.127 45.100 -1.024 0.000 0.774 316 G HN 0.150 nan 8.290 nan 0.000 0.545 317 W N 1.783 122.933 121.300 -0.249 0.000 2.170 317 W HA 0.410 5.066 4.660 -0.007 0.000 0.342 317 W C 0.980 177.530 176.519 0.051 0.000 1.294 317 W CA -0.495 56.894 57.345 0.074 0.000 1.246 317 W CB 0.747 30.272 29.460 0.108 0.000 1.156 317 W HN 0.029 nan 8.180 nan 0.000 0.572 318 K N 0.356 120.977 120.400 0.367 0.000 2.399 318 K HA 0.503 4.818 4.320 -0.009 0.000 0.260 318 K C -1.116 175.628 176.600 0.240 0.000 1.049 318 K CA -1.177 55.243 56.287 0.222 0.000 0.890 318 K CB 1.127 33.711 32.500 0.140 0.000 1.430 318 K HN 0.234 nan 8.250 nan 0.000 0.459 319 E N 2.282 122.580 120.200 0.163 0.000 2.265 319 E HA 0.197 4.542 4.350 -0.009 0.000 0.272 319 E C -2.216 174.492 176.600 0.179 0.000 1.067 319 E CA -1.884 54.603 56.400 0.147 0.000 0.900 319 E CB 0.449 30.207 29.700 0.096 0.000 1.017 319 E HN 0.250 nan 8.360 nan 0.000 0.431 320 P HA 0.043 nan 4.420 nan 0.000 0.265 320 P C -0.994 176.418 177.300 0.187 0.000 1.187 320 P CA 0.181 63.450 63.100 0.283 0.000 0.766 320 P CB 0.434 32.392 31.700 0.430 0.000 0.820 321 N N 1.682 120.475 118.700 0.155 0.000 2.336 321 N HA 0.191 4.926 4.740 -0.009 0.000 0.290 321 N C -1.418 174.155 175.510 0.106 0.000 1.058 321 N CA -0.752 52.368 53.050 0.117 0.000 0.865 321 N CB 1.258 39.804 38.487 0.098 0.000 1.581 321 N HN -0.063 nan 8.380 nan 0.000 0.480 322 V N 2.893 122.865 119.914 0.097 0.000 2.673 322 V HA 0.111 4.225 4.120 -0.009 0.000 0.303 322 V C 0.833 176.963 176.094 0.060 0.000 1.046 322 V CA 0.100 62.447 62.300 0.078 0.000 1.126 322 V CB 1.102 32.978 31.823 0.088 0.000 0.934 322 V HN 0.673 nan 8.190 nan 0.000 0.487 323 V N 3.675 123.608 119.914 0.031 0.000 3.380 323 V HA 0.272 4.387 4.120 -0.009 0.000 0.277 323 V C 0.181 176.255 176.094 -0.032 0.000 1.590 323 V CA 0.198 62.514 62.300 0.025 0.000 1.019 323 V CB 0.835 32.712 31.823 0.090 0.000 0.828 323 V HN 0.933 nan 8.190 nan 0.000 0.427 324 K N 2.603 122.965 120.400 -0.062 0.000 2.790 324 K HA 0.385 4.699 4.320 -0.009 0.000 0.253 324 K C -3.166 173.432 176.600 -0.003 0.000 1.082 324 K CA -1.268 54.987 56.287 -0.053 0.000 1.067 324 K CB 1.809 34.225 32.500 -0.140 0.000 1.284 324 K HN 0.004 nan 8.250 nan 0.000 0.529 325 P HA 0.053 nan 4.420 nan 0.000 0.274 325 P C -0.796 176.620 177.300 0.192 0.000 1.231 325 P CA -0.236 62.938 63.100 0.125 0.000 0.790 325 P CB 0.554 32.323 31.700 0.115 0.000 0.951 326 H N 1.740 120.892 119.070 0.136 0.000 2.683 326 H HA 0.042 4.592 4.556 -0.009 0.000 0.339 326 H C 1.206 176.624 175.328 0.150 0.000 1.081 326 H CA 0.015 56.155 56.048 0.153 0.000 1.432 326 H CB 0.755 30.653 29.762 0.226 0.000 1.462 326 H HN 0.546 nan 8.280 nan 0.000 0.557 327 E N 2.799 123.237 120.200 0.397 0.000 2.452 327 E HA -0.021 4.324 4.350 -0.009 0.000 0.197 327 E C 0.837 177.446 176.600 0.015 0.000 1.022 327 E CA -0.029 56.459 56.400 0.147 0.000 0.890 327 E CB 0.307 30.087 29.700 0.133 0.000 0.918 327 E HN 0.264 nan 8.360 nan 0.000 0.496 328 K N 1.612 121.928 120.400 -0.140 0.000 2.057 328 K HA 0.058 4.373 4.320 -0.009 0.000 0.206 328 K C 1.151 177.656 176.600 -0.158 0.000 1.050 328 K CA 1.191 57.361 56.287 -0.194 0.000 0.935 328 K CB -0.513 31.828 32.500 -0.266 0.000 0.715 328 K HN 0.222 nan 8.250 nan 0.000 0.439 329 G N 0.258 108.912 108.800 -0.244 0.000 2.572 329 G HA2 0.266 4.221 3.960 -0.009 0.000 0.261 329 G HA3 0.266 4.221 3.960 -0.009 0.000 0.261 329 G C -0.254 174.668 174.900 0.036 0.000 1.197 329 G CA -0.617 44.575 45.100 0.152 0.000 0.870 329 G HN 0.115 nan 8.290 nan 0.000 0.548 330 I N 2.067 122.472 120.570 -0.276 0.000 2.270 330 I HA 0.014 4.178 4.170 -0.009 0.000 0.300 330 I C 0.928 176.752 176.117 -0.488 0.000 1.186 330 I CA 0.015 60.926 61.300 -0.648 0.000 1.431 330 I CB -0.776 36.353 38.000 -1.451 0.000 1.485 330 I HN 0.580 nan 8.210 nan 0.000 0.650 331 N N 5.479 124.118 118.700 -0.102 0.000 2.137 331 N HA -0.142 4.593 4.740 -0.009 0.000 0.190 331 N C -1.039 174.496 175.510 0.042 0.000 1.017 331 N CA 1.243 54.360 53.050 0.111 0.000 0.859 331 N CB -0.500 38.078 38.487 0.150 0.000 1.002 331 N HN 0.487 nan 8.380 nan 0.000 0.428 332 P HA 0.007 nan 4.420 nan 0.000 0.241 332 P C 0.004 177.275 177.300 -0.048 0.000 1.191 332 P CA 0.907 63.988 63.100 -0.032 0.000 0.771 332 P CB 0.112 31.778 31.700 -0.057 0.000 0.929 333 N N -1.419 117.173 118.700 -0.180 0.000 2.300 333 N HA -0.104 4.631 4.740 -0.009 0.000 0.179 333 N C 1.199 176.745 175.510 0.061 0.000 1.016 333 N CA 0.602 53.579 53.050 -0.122 0.000 0.876 333 N CB -0.224 38.073 38.487 -0.317 0.000 0.979 333 N HN 0.124 nan 8.380 nan 0.000 0.432 334 Y N 1.471 121.909 120.300 0.229 0.000 2.220 334 Y HA -0.031 4.514 4.550 -0.007 0.000 0.291 334 Y C 2.204 178.225 175.900 0.202 0.000 1.129 334 Y CA 0.443 58.679 58.100 0.227 0.000 1.161 334 Y CB -0.680 37.909 38.460 0.216 0.000 0.997 334 Y HN 0.015 nan 8.280 nan 0.000 0.522 335 L N -0.573 120.841 121.223 0.318 0.000 1.990 335 L HA -0.291 4.044 4.340 -0.009 0.000 0.213 335 L C 2.280 179.292 176.870 0.236 0.000 1.072 335 L CA 1.568 56.570 54.840 0.269 0.000 0.755 335 L CB -0.830 41.340 42.059 0.185 0.000 0.889 335 L HN 0.260 nan 8.230 nan 0.000 0.432 336 L N -1.154 120.164 121.223 0.158 0.000 2.191 336 L HA -0.201 4.133 4.340 -0.009 0.000 0.212 336 L C 2.587 179.537 176.870 0.132 0.000 1.103 336 L CA 0.868 55.774 54.840 0.109 0.000 0.769 336 L CB -0.375 41.724 42.059 0.066 0.000 0.908 336 L HN 0.202 nan 8.230 nan 0.000 0.438 337 S N -1.277 114.547 115.700 0.207 0.000 2.406 337 S HA -0.169 4.296 4.470 -0.009 0.000 0.228 337 S C 1.524 176.272 174.600 0.246 0.000 1.020 337 S CA 0.789 59.117 58.200 0.212 0.000 0.965 337 S CB -0.248 63.112 63.200 0.268 0.000 0.798 337 S HN 0.578 nan 8.310 nan 0.000 0.488 338 W N 2.638 123.998 121.300 0.100 0.000 2.380 338 W HA -0.092 4.563 4.660 -0.009 0.000 0.317 338 W C 1.721 178.252 176.519 0.021 0.000 1.196 338 W CA 0.931 58.320 57.345 0.074 0.000 1.307 338 W CB -0.286 29.239 29.460 0.109 0.000 1.157 338 W HN 0.169 nan 8.180 nan 0.000 0.483 339 K N 0.386 120.716 120.400 -0.117 0.000 2.089 339 K HA -0.349 3.965 4.320 -0.009 0.000 0.210 339 K C 2.137 178.581 176.600 -0.259 0.000 1.048 339 K CA 2.376 58.497 56.287 -0.275 0.000 0.926 339 K CB -0.633 31.823 32.500 -0.073 0.000 0.714 339 K HN 0.392 nan 8.250 nan 0.000 0.448 340 Q N 0.861 120.585 119.800 -0.127 0.000 2.050 340 Q HA -0.155 4.179 4.340 -0.009 0.000 0.202 340 Q C 2.104 177.984 176.000 -0.201 0.000 0.980 340 Q CA 1.762 57.495 55.803 -0.116 0.000 0.840 340 Q CB -0.071 28.651 28.738 -0.025 0.000 0.898 340 Q HN 0.252 nan 8.270 nan 0.000 0.424 341 V N 0.123 119.889 119.914 -0.245 0.000 2.343 341 V HA -0.226 3.889 4.120 -0.009 0.000 0.247 341 V C 2.085 177.870 176.094 -0.514 0.000 1.051 341 V CA 1.545 63.637 62.300 -0.346 0.000 1.036 341 V CB -0.433 31.208 31.823 -0.303 0.000 0.654 341 V HN 0.479 nan 8.190 nan 0.000 0.451 342 L N 0.231 120.995 121.223 -0.764 0.000 1.971 342 L HA -0.165 4.170 4.340 -0.009 0.000 0.215 342 L C 2.943 179.541 176.870 -0.453 0.000 1.072 342 L CA 2.170 56.548 54.840 -0.771 0.000 0.758 342 L CB -0.972 40.498 42.059 -0.982 0.000 0.889 342 L HN 0.487 nan 8.230 nan 0.000 0.433 343 A N -0.208 122.400 122.820 -0.352 0.000 1.869 343 A HA -0.278 4.037 4.320 -0.009 0.000 0.218 343 A C 2.017 179.491 177.584 -0.185 0.000 1.203 343 A CA 2.085 53.987 52.037 -0.224 0.000 0.638 343 A CB -0.729 18.172 19.000 -0.165 0.000 0.831 343 A HN 0.531 nan 8.150 nan 0.000 0.450 344 E N -0.481 119.612 120.200 -0.179 0.000 2.401 344 E HA -0.100 4.244 4.350 -0.009 0.000 0.199 344 E C 1.763 178.286 176.600 -0.129 0.000 1.023 344 E CA 0.674 56.995 56.400 -0.132 0.000 0.859 344 E CB -0.235 29.397 29.700 -0.113 0.000 0.780 344 E HN 0.668 nan 8.360 nan 0.000 0.523 345 L N 0.180 121.300 121.223 -0.171 0.000 2.202 345 L HA -0.063 4.271 4.340 -0.009 0.000 0.205 345 L C 0.870 177.683 176.870 -0.094 0.000 1.083 345 L CA 0.297 55.059 54.840 -0.130 0.000 0.790 345 L CB 0.075 42.037 42.059 -0.162 0.000 0.942 345 L HN -0.081 nan 8.230 nan 0.000 0.452 346 Q N 1.747 121.476 119.800 -0.119 0.000 2.546 346 Q HA 0.033 4.368 4.340 -0.009 0.000 0.237 346 Q C -1.423 174.540 176.000 -0.061 0.000 1.333 346 Q CA 0.789 56.538 55.803 -0.090 0.000 0.877 346 Q CB -0.399 28.276 28.738 -0.105 0.000 1.629 346 Q HN 0.206 nan 8.270 nan 0.000 0.549 347 D N 1.954 122.329 120.400 -0.042 0.000 2.591 347 D HA 0.331 4.966 4.640 -0.009 0.000 0.222 347 D C -0.349 175.941 176.300 -0.017 0.000 1.360 347 D CA -0.501 53.483 54.000 -0.028 0.000 0.967 347 D CB 0.712 41.496 40.800 -0.025 0.000 1.456 347 D HN 0.273 nan 8.370 nan 0.000 0.588 355 P HA 0.361 nan 4.420 nan 0.000 0.282 355 P C 0.332 177.730 177.300 0.164 0.000 1.287 355 P CA -0.204 62.995 63.100 0.166 0.000 0.792 355 P CB 1.603 33.352 31.700 0.081 0.000 1.163 356 K N -1.044 119.374 120.400 0.030 0.000 2.098 356 K HA 0.040 4.354 4.320 -0.009 0.000 0.203 356 K C 1.252 177.766 176.600 -0.144 0.000 1.051 356 K CA 1.310 57.507 56.287 -0.151 0.000 0.957 356 K CB -0.150 32.289 32.500 -0.101 0.000 0.738 356 K HN 0.748 nan 8.250 nan 0.000 0.447 357 T N -1.540 112.983 114.554 -0.052 0.000 2.807 357 T HA 0.411 4.755 4.350 -0.009 0.000 0.277 357 T C -1.016 173.683 174.700 -0.001 0.000 1.006 357 T CA -0.874 61.208 62.100 -0.031 0.000 1.006 357 T CB 2.174 71.030 68.868 -0.021 0.000 1.274 357 T HN -0.201 nan 8.240 nan 0.000 0.569 358 K N 1.778 122.183 120.400 0.009 0.000 2.707 358 K HA 0.227 4.541 4.320 -0.009 0.000 0.283 358 K C -1.592 175.020 176.600 0.020 0.000 1.105 358 K CA -0.401 55.893 56.287 0.012 0.000 1.018 358 K CB 0.977 33.481 32.500 0.007 0.000 1.315 358 K HN 0.765 nan 8.250 nan 0.000 0.495 359 N N 3.709 122.423 118.700 0.024 0.000 2.518 359 N HA 0.343 5.078 4.740 -0.009 0.000 0.283 359 N C 0.320 175.856 175.510 0.044 0.000 1.119 359 N CA -0.299 52.779 53.050 0.046 0.000 0.983 359 N CB 0.721 39.227 38.487 0.031 0.000 1.139 359 N HN 0.406 nan 8.380 nan 0.000 0.465 360 M N 0.700 120.358 119.600 0.096 0.000 2.314 360 M HA 0.230 4.705 4.480 -0.009 0.000 0.342 360 M C 0.561 176.906 176.300 0.075 0.000 1.171 360 M CA -0.456 54.899 55.300 0.093 0.000 1.098 360 M CB 0.720 33.416 32.600 0.160 0.000 1.559 360 M HN 0.134 nan 8.290 nan 0.000 0.459 361 K N 2.312 122.736 120.400 0.041 0.000 2.436 361 K HA 0.011 4.326 4.320 -0.009 0.000 0.282 361 K C -0.004 176.632 176.600 0.060 0.000 1.044 361 K CA 0.202 56.497 56.287 0.013 0.000 1.028 361 K CB 0.205 32.709 32.500 0.007 0.000 0.919 361 K HN 0.461 nan 8.250 nan 0.000 0.474 362 K N 2.978 123.350 120.400 -0.046 0.000 2.652 362 K HA -0.040 4.275 4.320 -0.009 0.000 0.239 362 K C 0.895 177.546 176.600 0.085 0.000 1.235 362 K CA 0.066 56.317 56.287 -0.060 0.000 1.191 362 K CB -0.845 31.346 32.500 -0.515 0.000 1.348 362 K HN 0.627 nan 8.250 nan 0.000 0.239 363 T N -2.561 112.078 114.554 0.142 0.000 2.619 363 T HA -0.075 4.270 4.350 -0.009 0.000 0.330 363 T C 1.724 176.508 174.700 0.141 0.000 1.037 363 T CA 0.053 62.219 62.100 0.110 0.000 1.005 363 T CB 1.130 70.052 68.868 0.090 0.000 1.084 363 T HN 0.298 nan 8.240 nan 0.000 0.521 364 S N 0.486 116.246 115.700 0.100 0.000 2.377 364 S HA -0.158 4.307 4.470 -0.009 0.000 0.223 364 S C 2.009 176.691 174.600 0.137 0.000 1.030 364 S CA 0.924 59.183 58.200 0.098 0.000 0.970 364 S CB -0.651 62.578 63.200 0.048 0.000 0.830 364 S HN 0.841 nan 8.310 nan 0.000 0.473 365 Q N 1.215 121.089 119.800 0.124 0.000 2.245 365 Q HA 0.147 4.482 4.340 -0.009 0.000 0.201 365 Q C 2.225 178.358 176.000 0.220 0.000 0.955 365 Q CA 0.622 56.519 55.803 0.157 0.000 0.870 365 Q CB -0.881 27.910 28.738 0.088 0.000 0.945 365 Q HN 0.536 nan 8.270 nan 0.000 0.461 366 L N 1.021 122.352 121.223 0.181 0.000 1.937 366 L HA -0.156 4.178 4.340 -0.009 0.000 0.213 366 L C 2.609 179.549 176.870 0.116 0.000 1.077 366 L CA 1.757 56.678 54.840 0.137 0.000 0.758 366 L CB -0.604 41.571 42.059 0.194 0.000 0.888 366 L HN 0.201 nan 8.230 nan 0.000 0.433 367 K N -0.904 119.646 120.400 0.250 0.000 2.148 367 K HA -0.315 4.000 4.320 -0.009 0.000 0.213 367 K C 1.749 178.428 176.600 0.133 0.000 1.050 367 K CA 2.527 58.955 56.287 0.234 0.000 0.932 367 K CB -0.477 32.177 32.500 0.257 0.000 0.717 367 K HN 0.377 nan 8.250 nan 0.000 0.462 368 W N 0.897 122.196 121.300 -0.002 0.000 2.348 368 W HA -0.195 4.457 4.660 -0.013 0.000 0.324 368 W C 2.289 178.762 176.519 -0.077 0.000 1.209 368 W CA 2.094 59.410 57.345 -0.048 0.000 1.275 368 W CB -0.837 28.574 29.460 -0.082 0.000 1.175 368 W HN 0.080 nan 8.180 nan 0.000 0.461 369 A N 0.482 123.139 122.820 -0.273 0.000 2.054 369 A HA -0.219 4.096 4.320 -0.009 0.000 0.223 369 A C 1.899 179.212 177.584 -0.452 0.000 1.169 369 A CA 1.980 53.666 52.037 -0.586 0.000 0.655 369 A CB -1.167 17.770 19.000 -0.105 0.000 0.812 369 A HN 0.461 nan 8.150 nan 0.000 0.462 370 L N -0.828 120.196 121.223 -0.333 0.000 2.653 370 L HA 0.335 4.670 4.340 -0.009 0.000 0.232 370 L C 1.232 177.947 176.870 -0.257 0.000 1.169 370 L CA 0.011 54.664 54.840 -0.311 0.000 0.951 370 L CB -1.127 40.681 42.059 -0.419 0.000 1.181 370 L HN 0.613 nan 8.230 nan 0.000 0.460 399 E N 0.832 121.033 120.200 0.002 0.000 2.259 399 E HA 0.305 4.650 4.350 -0.009 0.000 0.281 399 E C -0.577 176.022 176.600 -0.001 0.000 1.037 399 E CA -0.219 56.184 56.400 0.004 0.000 0.854 399 E CB 0.352 30.058 29.700 0.011 0.000 1.051 399 E HN 0.225 nan 8.360 nan 0.000 0.409 400 L N 4.276 125.496 121.223 -0.005 0.000 2.371 400 L HA 0.385 4.720 4.340 -0.009 0.000 0.272 400 L C 0.342 177.204 176.870 -0.013 0.000 1.124 400 L CA -0.069 54.763 54.840 -0.013 0.000 0.816 400 L CB 0.871 42.921 42.059 -0.016 0.000 1.129 400 L HN 0.448 nan 8.230 nan 0.000 0.448 401 R N 0.544 121.031 120.500 -0.022 0.000 2.771 401 R HA 0.446 4.781 4.340 -0.009 0.000 0.274 401 R C -0.851 175.419 176.300 -0.049 0.000 0.987 401 R CA -0.446 55.640 56.100 -0.023 0.000 0.908 401 R CB 2.347 32.646 30.300 -0.003 0.000 1.213 401 R HN 0.757 nan 8.270 nan 0.000 0.468 402 S N 1.457 117.122 115.700 -0.059 0.000 2.690 402 S HA 0.497 4.962 4.470 -0.009 0.000 0.291 402 S C -0.354 174.176 174.600 -0.116 0.000 1.138 402 S CA -0.866 57.284 58.200 -0.084 0.000 1.013 402 S CB 1.107 64.261 63.200 -0.076 0.000 1.053 402 S HN 0.428 nan 8.310 nan 0.000 0.539 403 L N 1.072 122.204 121.223 -0.150 0.000 2.467 403 L HA 0.581 4.916 4.340 -0.009 0.000 0.270 403 L C 0.023 176.779 176.870 -0.189 0.000 1.205 403 L CA 0.686 55.400 54.840 -0.210 0.000 0.828 403 L CB 0.249 42.176 42.059 -0.220 0.000 1.101 403 L HN 1.074 nan 8.230 nan 0.000 0.479 404 A N 1.930 124.598 122.820 -0.253 0.000 2.549 404 A HA 0.522 4.836 4.320 -0.009 0.000 0.297 404 A C 0.561 177.987 177.584 -0.263 0.000 1.061 404 A CA 0.075 52.012 52.037 -0.168 0.000 0.690 404 A CB 1.105 20.082 19.000 -0.039 0.000 1.287 404 A HN 0.789 nan 8.150 nan 0.000 0.402 405 S N 0.949 116.596 115.700 -0.088 0.000 2.465 405 S HA -0.157 4.308 4.470 -0.009 0.000 0.241 405 S C 1.469 176.057 174.600 -0.020 0.000 1.000 405 S CA 1.555 59.727 58.200 -0.047 0.000 0.964 405 S CB -0.551 62.684 63.200 0.059 0.000 0.763 405 S HN 0.950 nan 8.310 nan 0.000 0.512 406 W N 1.113 122.431 121.300 0.030 0.000 2.467 406 W HA 0.137 4.792 4.660 -0.008 0.000 0.275 406 W C 1.640 178.187 176.519 0.046 0.000 1.239 406 W CA 0.024 57.375 57.345 0.010 0.000 1.266 406 W CB -0.795 28.610 29.460 -0.091 0.000 1.112 406 W HN 0.322 nan 8.180 nan 0.000 0.576 407 I N 2.012 122.220 120.570 -0.603 0.000 2.406 407 I HA -0.239 3.925 4.170 -0.009 0.000 0.249 407 I C 2.776 178.887 176.117 -0.010 0.000 1.122 407 I CA 2.052 63.045 61.300 -0.511 0.000 1.431 407 I CB -0.583 36.813 38.000 -1.007 0.000 1.087 407 I HN -0.040 nan 8.210 nan 0.000 0.424 408 Q N 0.766 120.543 119.800 -0.039 0.000 2.172 408 Q HA -0.163 4.172 4.340 -0.009 0.000 0.200 408 Q C 1.753 177.904 176.000 0.253 0.000 0.964 408 Q CA 2.119 58.010 55.803 0.146 0.000 0.855 408 Q CB -0.529 28.263 28.738 0.089 0.000 0.918 408 Q HN 0.663 nan 8.270 nan 0.000 0.444 409 N N -0.179 118.641 118.700 0.201 0.000 2.142 409 N HA -0.131 4.603 4.740 -0.009 0.000 0.186 409 N C 1.504 177.174 175.510 0.268 0.000 1.023 409 N CA 1.100 54.281 53.050 0.219 0.000 0.852 409 N CB -0.043 38.563 38.487 0.198 0.000 0.998 409 N HN 0.228 nan 8.380 nan 0.000 0.424 410 E N 0.649 121.064 120.200 0.358 0.000 2.097 410 E HA -0.213 4.132 4.350 -0.009 0.000 0.196 410 E C 1.731 178.572 176.600 0.402 0.000 1.000 410 E CA 0.904 57.578 56.400 0.456 0.000 0.804 410 E CB -0.348 29.736 29.700 0.640 0.000 0.740 410 E HN 0.374 nan 8.360 nan 0.000 0.454 411 F N 2.655 122.733 119.950 0.213 0.000 2.134 411 F HA -0.184 4.337 4.527 -0.009 0.000 0.299 411 F C 1.933 177.755 175.800 0.035 0.000 1.097 411 F CA 1.338 59.305 58.000 -0.056 0.000 1.264 411 F CB -0.221 38.886 39.000 0.178 0.000 1.001 411 F HN -0.043 nan 8.300 nan 0.000 0.479 412 N N 0.686 119.449 118.700 0.105 0.000 2.104 412 N HA -0.174 4.561 4.740 -0.009 0.000 0.190 412 N C 1.766 177.239 175.510 -0.061 0.000 1.024 412 N CA 1.289 54.344 53.050 0.009 0.000 0.853 412 N CB -0.410 38.141 38.487 0.107 0.000 1.008 412 N HN 0.309 nan 8.380 nan 0.000 0.424 413 K N 0.845 121.261 120.400 0.026 0.000 2.147 413 K HA 0.033 4.348 4.320 -0.009 0.000 0.205 413 K C 1.854 178.432 176.600 -0.036 0.000 1.049 413 K CA 0.824 57.135 56.287 0.039 0.000 0.936 413 K CB -0.182 32.403 32.500 0.141 0.000 0.722 413 K HN 0.163 nan 8.250 nan 0.000 0.446 414 A N 0.761 123.519 122.820 -0.103 0.000 1.969 414 A HA -0.129 4.186 4.320 -0.009 0.000 0.218 414 A C 2.304 179.711 177.584 -0.296 0.000 1.169 414 A CA 1.132 53.072 52.037 -0.162 0.000 0.635 414 A CB -0.609 18.244 19.000 -0.243 0.000 0.810 414 A HN 0.366 nan 8.150 nan 0.000 0.445 415 C N 0.378 119.447 119.300 -0.384 0.000 2.562 415 C HA 0.146 4.601 4.460 -0.009 0.000 0.266 415 C C 1.057 175.953 174.990 -0.156 0.000 1.382 415 C CA -0.576 58.263 59.018 -0.299 0.000 1.742 415 C CB -1.529 26.015 27.740 -0.327 0.000 1.812 415 C HN 0.530 nan 8.230 nan 0.000 0.559 416 E N 0.293 120.420 120.200 -0.122 0.000 2.349 416 E HA 0.328 4.672 4.350 -0.009 0.000 0.262 416 E C -0.400 176.177 176.600 -0.038 0.000 1.088 416 E CA -0.291 56.073 56.400 -0.061 0.000 0.899 416 E CB 0.641 30.320 29.700 -0.035 0.000 1.044 416 E HN 0.370 nan 8.360 nan 0.000 0.420 417 L N 1.683 122.903 121.223 -0.004 0.000 2.397 417 L HA 0.147 4.482 4.340 -0.009 0.000 0.271 417 L C 0.762 177.674 176.870 0.069 0.000 1.148 417 L CA -0.023 54.840 54.840 0.039 0.000 0.825 417 L CB 0.694 42.765 42.059 0.021 0.000 1.117 417 L HN 0.668 nan 8.230 nan 0.000 0.456 418 T N -2.765 111.878 114.554 0.147 0.000 2.938 418 T HA 0.259 4.604 4.350 -0.009 0.000 0.285 418 T C 0.466 175.270 174.700 0.174 0.000 1.028 418 T CA -0.862 61.341 62.100 0.171 0.000 1.005 418 T CB 1.578 70.614 68.868 0.281 0.000 1.157 418 T HN 0.452 nan 8.240 nan 0.000 0.550 419 D N 0.637 121.115 120.400 0.131 0.000 2.183 419 D HA 0.101 4.736 4.640 -0.009 0.000 0.203 419 D C 0.727 177.095 176.300 0.114 0.000 0.969 419 D CA 0.782 54.838 54.000 0.092 0.000 0.842 419 D CB -0.035 40.792 40.800 0.045 0.000 0.957 419 D HN 0.482 nan 8.370 nan 0.000 0.484 420 S N -0.350 115.378 115.700 0.046 0.000 2.672 420 S HA 0.448 4.912 4.470 -0.009 0.000 0.276 420 S C 0.223 174.523 174.600 -0.500 0.000 1.207 420 S CA -0.822 57.234 58.200 -0.239 0.000 1.002 420 S CB 1.808 64.683 63.200 -0.542 0.000 0.998 420 S HN 0.181 nan 8.310 nan 0.000 0.542 421 S N -0.175 115.023 115.700 -0.836 0.000 2.537 421 S HA 0.530 4.995 4.470 -0.009 0.000 0.301 421 S C -0.765 173.293 174.600 -0.903 0.000 1.092 421 S CA -0.830 56.772 58.200 -0.996 0.000 1.048 421 S CB 0.658 63.241 63.200 -1.028 0.000 1.053 421 S HN 0.850 nan 8.310 nan 0.000 0.501 422 W N 1.809 122.970 121.300 -0.232 0.000 2.868 422 W HA 0.456 5.111 4.660 -0.009 0.000 0.320 422 W C 0.438 176.905 176.519 -0.087 0.000 1.076 422 W CA -0.668 56.597 57.345 -0.133 0.000 1.576 422 W CB 0.317 29.707 29.460 -0.116 0.000 1.030 422 W HN 0.733 nan 8.180 nan 0.000 0.558 423 I N -3.283 117.307 120.570 0.034 0.000 3.264 423 I HA 0.490 4.654 4.170 -0.009 0.000 0.315 423 I C 0.216 176.315 176.117 -0.031 0.000 1.154 423 I CA -1.238 60.081 61.300 0.031 0.000 0.962 423 I CB 1.596 39.626 38.000 0.049 0.000 1.265 423 I HN -0.124 nan 8.210 nan 0.000 0.463 424 E N 1.184 121.378 120.200 -0.010 0.000 2.271 424 E HA -0.148 4.196 4.350 -0.009 0.000 0.223 424 E C -0.024 176.551 176.600 -0.042 0.000 1.223 424 E CA 0.373 56.760 56.400 -0.022 0.000 0.704 424 E CB -0.971 28.715 29.700 -0.023 0.000 1.194 424 E HN 0.575 nan 8.360 nan 0.000 0.375 425 L N -0.659 120.543 121.223 -0.035 0.000 2.664 425 L HA 0.176 4.511 4.340 -0.009 0.000 0.233 425 L C 0.966 177.816 176.870 -0.034 0.000 1.113 425 L CA -0.150 54.660 54.840 -0.051 0.000 0.896 425 L CB 0.079 42.108 42.059 -0.050 0.000 1.163 425 L HN 0.034 nan 8.230 nan 0.000 0.497 426 D N 0.524 120.912 120.400 -0.020 0.000 2.506 426 D HA 0.192 4.826 4.640 -0.009 0.000 0.272 426 D C 0.146 176.435 176.300 -0.018 0.000 1.214 426 D CA -0.446 53.545 54.000 -0.015 0.000 1.067 426 D CB 0.795 41.591 40.800 -0.007 0.000 1.117 426 D HN 0.030 nan 8.370 nan 0.000 0.578 427 E N 0.100 120.291 120.200 -0.015 0.000 2.404 427 E HA 0.178 4.522 4.350 -0.009 0.000 0.261 427 E C -0.150 176.442 176.600 -0.014 0.000 1.074 427 E CA -0.054 56.337 56.400 -0.015 0.000 0.917 427 E CB 1.164 30.856 29.700 -0.013 0.000 0.965 427 E HN 0.282 nan 8.360 nan 0.000 0.433 428 I N 1.072 121.633 120.570 -0.015 0.000 2.385 428 I HA 0.440 4.605 4.170 -0.009 0.000 0.294 428 I C 0.128 176.238 176.117 -0.013 0.000 0.988 428 I CA 0.131 61.421 61.300 -0.015 0.000 1.265 428 I CB 0.845 38.834 38.000 -0.018 0.000 1.388 428 I HN 0.565 nan 8.210 nan 0.000 0.480 429 G N 5.065 113.859 108.800 -0.012 0.000 2.687 429 G HA2 0.286 4.241 3.960 -0.009 0.000 0.291 429 G HA3 0.286 4.241 3.960 -0.009 0.000 0.291 429 G C -1.420 173.474 174.900 -0.009 0.000 1.420 429 G CA -0.644 44.451 45.100 -0.009 0.000 0.796 429 G HN 0.589 nan 8.290 nan 0.000 0.485 430 E N -0.260 119.936 120.200 -0.007 0.000 2.467 430 E HA 0.035 4.380 4.350 -0.009 0.000 0.264 430 E C -0.609 175.988 176.600 -0.005 0.000 1.020 430 E CA 0.271 56.668 56.400 -0.005 0.000 0.945 430 E CB 0.737 30.435 29.700 -0.003 0.000 0.942 430 E HN 0.361 nan 8.360 nan 0.000 0.449 431 D N 2.994 123.391 120.400 -0.005 0.000 2.551 431 D HA 0.042 4.677 4.640 -0.009 0.000 0.223 431 D C -0.926 175.375 176.300 0.001 0.000 1.144 431 D CA -0.361 53.638 54.000 -0.002 0.000 1.025 431 D CB -0.106 40.692 40.800 -0.004 0.000 1.085 431 D HN 0.113 nan 8.370 nan 0.000 0.506 432 V N 1.144 121.059 119.914 0.001 0.000 2.415 432 V HA 0.712 4.827 4.120 -0.009 0.000 0.267 432 V C 0.297 176.393 176.094 0.003 0.000 1.042 432 V CA -0.654 61.647 62.300 0.003 0.000 1.000 432 V CB -0.033 31.791 31.823 0.002 0.000 1.015 432 V HN 0.597 nan 8.190 nan 0.000 0.478 433 A N 5.275 128.098 122.820 0.005 0.000 1.320 433 A HA 0.536 4.851 4.320 -0.009 0.000 0.218 433 A C -3.196 174.393 177.584 0.008 0.000 0.940 433 A CA -0.895 51.146 52.037 0.006 0.000 0.663 433 A CB 0.075 19.077 19.000 0.005 0.000 0.547 433 A HN 0.708 nan 8.150 nan 0.000 0.322 434 P HA 0.741 nan 4.420 nan 0.000 0.286 434 P C -0.779 176.529 177.300 0.013 0.000 1.321 434 P CA 0.140 63.247 63.100 0.012 0.000 0.790 434 P CB 0.314 32.020 31.700 0.010 0.000 0.897 435 I N 0.772 121.353 120.570 0.019 0.000 2.680 435 I HA 0.162 4.327 4.170 -0.009 0.000 0.291 435 I C 0.299 176.436 176.117 0.033 0.000 1.244 435 I CA -0.933 60.379 61.300 0.019 0.000 1.042 435 I CB 2.421 40.427 38.000 0.010 0.000 1.277 435 I HN 0.282 nan 8.210 nan 0.000 0.423 436 E N 5.522 125.743 120.200 0.035 0.000 2.436 436 E HA -0.108 4.237 4.350 -0.009 0.000 0.262 436 E C 0.566 177.216 176.600 0.083 0.000 1.063 436 E CA 0.367 56.802 56.400 0.059 0.000 0.944 436 E CB 0.610 30.339 29.700 0.049 0.000 0.950 436 E HN 0.729 nan 8.360 nan 0.000 0.444 437 H N 4.250 123.327 119.070 0.011 0.000 2.251 437 H HA -0.176 4.374 4.556 -0.009 0.000 0.294 437 H C 2.016 177.359 175.328 0.024 0.000 1.078 437 H CA 2.391 58.448 56.048 0.015 0.000 1.246 437 H CB 0.074 29.845 29.762 0.014 0.000 1.358 437 H HN 0.570 nan 8.280 nan 0.000 0.488 438 I N 0.890 121.424 120.570 -0.059 0.000 2.286 438 I HA -0.245 3.920 4.170 -0.009 0.000 0.248 438 I C 3.001 179.086 176.117 -0.054 0.000 1.115 438 I CA 0.974 62.217 61.300 -0.095 0.000 1.392 438 I CB -0.385 37.616 38.000 0.002 0.000 1.065 438 I HN 0.319 nan 8.210 nan 0.000 0.418 439 A N 0.582 123.390 122.820 -0.020 0.000 1.969 439 A HA -0.188 4.126 4.320 -0.009 0.000 0.218 439 A C 2.479 180.048 177.584 -0.025 0.000 1.169 439 A CA 1.994 54.023 52.037 -0.014 0.000 0.635 439 A CB -0.631 18.367 19.000 -0.003 0.000 0.810 439 A HN 0.527 nan 8.150 nan 0.000 0.445 440 S N -0.784 114.893 115.700 -0.039 0.000 2.446 440 S HA -0.105 4.360 4.470 -0.009 0.000 0.225 440 S C 2.013 176.573 174.600 -0.066 0.000 1.016 440 S CA 1.186 59.362 58.200 -0.041 0.000 0.943 440 S CB -0.578 62.605 63.200 -0.028 0.000 0.786 440 S HN 0.569 nan 8.310 nan 0.000 0.508 441 M N 1.516 121.052 119.600 -0.106 0.000 2.149 441 M HA -0.088 4.386 4.480 -0.009 0.000 0.261 441 M C 2.290 178.630 176.300 0.067 0.000 1.064 441 M CA 1.514 56.778 55.300 -0.060 0.000 1.102 441 M CB -0.110 32.414 32.600 -0.126 0.000 1.369 441 M HN 0.220 nan 8.290 nan 0.000 0.408 442 R N -0.620 119.906 120.500 0.044 0.000 2.062 442 R HA -0.033 4.301 4.340 -0.009 0.000 0.226 442 R C 2.494 178.832 176.300 0.063 0.000 1.125 442 R CA 1.422 57.573 56.100 0.085 0.000 0.966 442 R CB -0.481 29.866 30.300 0.078 0.000 0.861 442 R HN 0.440 nan 8.270 nan 0.000 0.433 443 R N 0.940 121.452 120.500 0.021 0.000 2.105 443 R HA -0.127 4.208 4.340 -0.009 0.000 0.239 443 R C 1.328 177.668 176.300 0.067 0.000 1.135 443 R CA 1.776 57.898 56.100 0.037 0.000 0.967 443 R CB -0.104 30.200 30.300 0.006 0.000 0.861 443 R HN 0.362 nan 8.270 nan 0.000 0.442 444 N N -1.410 117.267 118.700 -0.038 0.000 2.387 444 N HA -0.075 4.660 4.740 -0.009 0.000 0.176 444 N C 1.319 176.685 175.510 -0.240 0.000 1.022 444 N CA 0.407 53.381 53.050 -0.126 0.000 0.883 444 N CB 0.012 38.374 38.487 -0.208 0.000 1.019 444 N HN 0.120 nan 8.380 nan 0.000 0.435 445 Y N 0.887 120.997 120.300 -0.317 0.000 2.114 445 Y HA -0.262 4.283 4.550 -0.009 0.000 0.282 445 Y C 2.197 177.784 175.900 -0.521 0.000 1.165 445 Y CA 1.450 59.141 58.100 -0.683 0.000 1.148 445 Y CB -0.657 36.932 38.460 -1.452 0.000 0.972 445 Y HN 0.070 nan 8.280 nan 0.000 0.504 446 F N 0.465 120.278 119.950 -0.227 0.000 2.095 446 F HA -0.266 4.256 4.527 -0.009 0.000 0.298 446 F C 2.299 178.130 175.800 0.051 0.000 1.104 446 F CA 2.228 60.263 58.000 0.059 0.000 1.232 446 F CB -0.802 38.252 39.000 0.091 0.000 0.987 446 F HN -0.087 nan 8.300 nan 0.000 0.475 447 T N -0.409 114.177 114.554 0.052 0.000 2.833 447 T HA -0.186 4.159 4.350 -0.009 0.000 0.269 447 T C 2.182 176.844 174.700 -0.064 0.000 1.054 447 T CA 1.545 63.620 62.100 -0.041 0.000 1.135 447 T CB -0.622 68.261 68.868 0.026 0.000 0.869 447 T HN 0.491 nan 8.240 nan 0.000 0.466 448 S N 1.160 116.826 115.700 -0.056 0.000 2.481 448 S HA -0.004 4.461 4.470 -0.009 0.000 0.231 448 S C 1.715 176.331 174.600 0.026 0.000 0.996 448 S CA 0.489 58.678 58.200 -0.019 0.000 0.942 448 S CB -0.088 63.076 63.200 -0.060 0.000 0.768 448 S HN 0.403 nan 8.310 nan 0.000 0.520 449 E N 0.980 121.181 120.200 0.002 0.000 2.364 449 E HA 0.112 4.457 4.350 -0.009 0.000 0.196 449 E C 1.821 178.377 176.600 -0.073 0.000 0.990 449 E CA 0.924 57.339 56.400 0.024 0.000 0.886 449 E CB 0.730 30.512 29.700 0.136 0.000 0.866 449 E HN 0.648 nan 8.360 nan 0.000 0.493 450 V N -1.027 118.770 119.914 -0.195 0.000 3.528 450 V HA 0.171 4.286 4.120 -0.009 0.000 0.294 450 V C 1.921 177.972 176.094 -0.072 0.000 1.404 450 V CA 0.754 62.921 62.300 -0.222 0.000 1.065 450 V CB 0.319 31.845 31.823 -0.495 0.000 0.904 450 V HN 0.092 nan 8.190 nan 0.000 0.435 451 S N -0.076 115.628 115.700 0.008 0.000 2.436 451 S HA -0.062 4.403 4.470 -0.009 0.000 0.228 451 S C 1.598 176.164 174.600 -0.056 0.000 1.014 451 S CA 1.058 59.255 58.200 -0.006 0.000 0.950 451 S CB -0.828 62.358 63.200 -0.022 0.000 0.784 451 S HN 0.785 nan 8.310 nan 0.000 0.504 452 H N -0.282 118.821 119.070 0.056 0.000 2.529 452 H HA 0.282 4.833 4.556 -0.009 0.000 0.277 452 H C 0.408 175.807 175.328 0.118 0.000 1.004 452 H CA -0.240 55.874 56.048 0.110 0.000 1.167 452 H CB -0.228 29.552 29.762 0.030 0.000 1.445 452 H HN 0.417 nan 8.280 nan 0.000 0.554 453 C N 2.439 121.814 119.300 0.125 0.000 2.632 453 C HA 0.045 4.500 4.460 -0.009 0.000 0.415 453 C C 2.328 177.262 174.990 -0.093 0.000 1.332 453 C CA -0.245 58.776 59.018 0.004 0.000 1.874 453 C CB 0.296 27.998 27.740 -0.064 0.000 2.596 453 C HN 0.569 nan 8.230 nan 0.000 0.590 454 R N 4.444 124.838 120.500 -0.176 0.000 2.119 454 R HA -0.134 4.201 4.340 -0.009 0.000 0.246 454 R C 2.111 177.985 176.300 -0.710 0.000 1.146 454 R CA 2.527 58.365 56.100 -0.436 0.000 0.962 454 R CB -0.697 29.379 30.300 -0.373 0.000 0.863 454 R HN 0.900 nan 8.270 nan 0.000 0.442 455 A N -0.925 121.636 122.820 -0.431 0.000 1.978 455 A HA -0.168 4.147 4.320 -0.009 0.000 0.220 455 A C 2.110 179.557 177.584 -0.228 0.000 1.170 455 A CA 2.092 53.974 52.037 -0.257 0.000 0.636 455 A CB -0.934 18.035 19.000 -0.053 0.000 0.810 455 A HN 0.524 nan 8.150 nan 0.000 0.448 456 T N -0.581 113.831 114.554 -0.236 0.000 2.867 456 T HA -0.133 4.211 4.350 -0.009 0.000 0.268 456 T C 1.787 176.272 174.700 -0.359 0.000 1.057 456 T CA 1.414 63.417 62.100 -0.162 0.000 1.136 456 T CB -0.178 68.678 68.868 -0.020 0.000 0.874 456 T HN 0.767 nan 8.240 nan 0.000 0.466 457 E N 0.034 119.685 120.200 -0.916 0.000 2.077 457 E HA -0.172 4.173 4.350 -0.009 0.000 0.193 457 E C 1.730 177.966 176.600 -0.608 0.000 0.989 457 E CA 1.031 56.575 56.400 -1.426 0.000 0.800 457 E CB -0.155 28.435 29.700 -1.850 0.000 0.746 457 E HN 0.515 nan 8.360 nan 0.000 0.452 458 Y N 0.764 120.835 120.300 -0.382 0.000 2.224 458 Y HA -0.163 4.382 4.550 -0.008 0.000 0.289 458 Y C 2.237 178.074 175.900 -0.106 0.000 1.146 458 Y CA 0.651 58.636 58.100 -0.193 0.000 1.182 458 Y CB -0.613 37.831 38.460 -0.028 0.000 0.983 458 Y HN 0.145 nan 8.280 nan 0.000 0.524 459 I N -0.975 119.627 120.570 0.054 0.000 2.226 459 I HA -0.325 3.840 4.170 -0.009 0.000 0.245 459 I C 2.128 178.269 176.117 0.041 0.000 1.100 459 I CA 1.228 62.557 61.300 0.048 0.000 1.374 459 I CB -0.242 37.777 38.000 0.031 0.000 1.057 459 I HN 0.186 nan 8.210 nan 0.000 0.413 460 M N -0.048 119.557 119.600 0.009 0.000 2.288 460 M HA -0.124 4.351 4.480 -0.009 0.000 0.266 460 M C 2.193 178.551 176.300 0.097 0.000 1.072 460 M CA 1.411 56.780 55.300 0.116 0.000 1.132 460 M CB -0.970 31.736 32.600 0.177 0.000 1.386 460 M HN 0.101 nan 8.290 nan 0.000 0.432 461 K N -0.082 120.245 120.400 -0.122 0.000 2.097 461 K HA -0.081 4.234 4.320 -0.009 0.000 0.205 461 K C 1.967 178.404 176.600 -0.271 0.000 1.050 461 K CA 1.437 57.533 56.287 -0.318 0.000 0.938 461 K CB -0.259 31.807 32.500 -0.723 0.000 0.718 461 K HN 0.384 nan 8.250 nan 0.000 0.442 462 G N 0.044 108.799 108.800 -0.075 0.000 2.403 462 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.216 462 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.216 462 G C 1.444 176.394 174.900 0.083 0.000 1.154 462 G CA 0.655 45.832 45.100 0.129 0.000 0.784 462 G HN 0.158 nan 8.290 nan 0.000 0.538 463 V N -0.110 119.850 119.914 0.078 0.000 2.287 463 V HA -0.229 3.885 4.120 -0.009 0.000 0.248 463 V C 2.387 178.504 176.094 0.039 0.000 1.053 463 V CA 1.652 63.983 62.300 0.050 0.000 1.027 463 V CB -0.684 31.171 31.823 0.054 0.000 0.646 463 V HN 0.395 nan 8.190 nan 0.000 0.447 464 Y N -0.355 119.925 120.300 -0.033 0.000 2.163 464 Y HA -0.115 4.429 4.550 -0.009 0.000 0.288 464 Y C 2.291 178.165 175.900 -0.043 0.000 1.136 464 Y CA 1.718 59.803 58.100 -0.026 0.000 1.147 464 Y CB -0.280 38.172 38.460 -0.013 0.000 0.987 464 Y HN 0.136 nan 8.280 nan 0.000 0.509 465 I N -0.381 120.247 120.570 0.096 0.000 2.252 465 I HA -0.302 3.862 4.170 -0.009 0.000 0.245 465 I C 2.030 178.138 176.117 -0.015 0.000 1.102 465 I CA 1.158 62.461 61.300 0.005 0.000 1.385 465 I CB -0.385 37.573 38.000 -0.070 0.000 1.064 465 I HN 0.289 nan 8.210 nan 0.000 0.414 466 N N 0.354 119.059 118.700 0.010 0.000 2.106 466 N HA -0.170 4.564 4.740 -0.009 0.000 0.188 466 N C 2.028 177.527 175.510 -0.018 0.000 1.029 466 N CA 2.152 55.202 53.050 0.002 0.000 0.848 466 N CB -0.405 38.108 38.487 0.042 0.000 1.007 466 N HN 0.391 nan 8.380 nan 0.000 0.423 467 T N -0.380 114.157 114.554 -0.028 0.000 2.881 467 T HA 0.016 4.361 4.350 -0.009 0.000 0.270 467 T C 1.892 176.564 174.700 -0.046 0.000 1.068 467 T CA 1.259 63.331 62.100 -0.047 0.000 1.131 467 T CB -0.081 68.736 68.868 -0.085 0.000 0.871 467 T HN 0.169 nan 8.240 nan 0.000 0.479 468 A N 0.827 123.625 122.820 -0.036 0.000 1.929 468 A HA 0.288 4.603 4.320 -0.009 0.000 0.216 468 A C 2.406 179.968 177.584 -0.037 0.000 1.176 468 A CA 0.957 52.979 52.037 -0.026 0.000 0.628 468 A CB -0.781 18.220 19.000 0.001 0.000 0.816 468 A HN 0.544 nan 8.150 nan 0.000 0.444 469 L N -0.617 120.572 121.223 -0.057 0.000 1.994 469 L HA -0.155 4.179 4.340 -0.009 0.000 0.208 469 L C 2.603 179.445 176.870 -0.047 0.000 1.071 469 L CA 1.136 55.927 54.840 -0.081 0.000 0.745 469 L CB -0.302 41.673 42.059 -0.140 0.000 0.892 469 L HN 0.438 nan 8.230 nan 0.000 0.431 470 L N -0.203 121.002 121.223 -0.031 0.000 1.971 470 L HA -0.340 3.995 4.340 -0.009 0.000 0.215 470 L C 2.433 179.292 176.870 -0.018 0.000 1.072 470 L CA 1.899 56.729 54.840 -0.016 0.000 0.758 470 L CB -0.631 41.422 42.059 -0.009 0.000 0.889 470 L HN 0.441 nan 8.230 nan 0.000 0.433 471 N N 0.210 118.896 118.700 -0.022 0.000 2.060 471 N HA -0.231 4.504 4.740 -0.009 0.000 0.195 471 N C 1.661 177.160 175.510 -0.018 0.000 1.028 471 N CA 1.888 54.926 53.050 -0.021 0.000 0.861 471 N CB -0.502 37.971 38.487 -0.024 0.000 1.029 471 N HN 0.463 nan 8.380 nan 0.000 0.428 472 A N 0.084 122.892 122.820 -0.020 0.000 1.968 472 A HA 0.027 4.341 4.320 -0.009 0.000 0.217 472 A C 2.332 179.907 177.584 -0.016 0.000 1.169 472 A CA 1.271 53.300 52.037 -0.014 0.000 0.638 472 A CB -0.503 18.492 19.000 -0.009 0.000 0.812 472 A HN 0.258 nan 8.150 nan 0.000 0.446 473 S N -1.507 114.181 115.700 -0.020 0.000 2.507 473 S HA -0.120 4.345 4.470 -0.009 0.000 0.235 473 S C 1.468 176.048 174.600 -0.033 0.000 0.988 473 S CA 1.184 59.370 58.200 -0.023 0.000 0.944 473 S CB -0.429 62.764 63.200 -0.012 0.000 0.762 473 S HN 0.716 nan 8.310 nan 0.000 0.526 474 C N -0.125 119.161 119.300 -0.024 0.000 2.964 474 C HA 0.510 4.965 4.460 -0.009 0.000 0.358 474 C C 2.577 177.556 174.990 -0.017 0.000 1.289 474 C CA -0.153 58.854 59.018 -0.019 0.000 1.856 474 C CB -0.805 26.930 27.740 -0.008 0.000 2.488 474 C HN 0.640 nan 8.230 nan 0.000 0.604 475 A N 1.356 124.166 122.820 -0.016 0.000 1.865 475 A HA 0.568 4.883 4.320 -0.009 0.000 0.216 475 A C 1.439 179.015 177.584 -0.014 0.000 1.315 475 A CA 1.022 53.053 52.037 -0.011 0.000 0.605 475 A CB -1.355 17.640 19.000 -0.008 0.000 0.984 475 A HN 0.506 nan 8.150 nan 0.000 0.470 476 A N -1.137 121.675 122.820 -0.014 0.000 2.475 476 A HA 0.460 4.775 4.320 -0.009 0.000 0.239 476 A C 0.773 178.319 177.584 -0.064 0.000 1.087 476 A CA 1.093 53.118 52.037 -0.020 0.000 0.779 476 A CB -0.097 18.903 19.000 -0.000 0.000 1.036 476 A HN 0.605 nan 8.150 nan 0.000 0.506 477 M N -1.165 118.360 119.600 -0.125 0.000 1.899 477 M HA 0.101 4.576 4.480 -0.009 0.000 0.358 477 M C 0.228 176.263 176.300 -0.442 0.000 0.844 477 M CA 0.303 55.402 55.300 -0.335 0.000 1.164 477 M CB 0.230 32.538 32.600 -0.487 0.000 2.268 477 M HN 0.739 nan 8.290 nan 0.000 0.789 478 D N 1.201 121.505 120.400 -0.160 0.000 2.398 478 D HA 0.121 4.756 4.640 -0.009 0.000 0.210 478 D C -0.338 175.966 176.300 0.007 0.000 1.094 478 D CA 0.333 54.349 54.000 0.027 0.000 0.839 478 D CB 0.685 41.570 40.800 0.142 0.000 0.963 478 D HN 0.098 nan 8.370 nan 0.000 0.506 479 D N -0.165 120.247 120.400 0.020 0.000 2.193 479 D HA 0.090 4.724 4.640 -0.009 0.000 0.249 479 D C -0.213 176.248 176.300 0.268 0.000 1.034 479 D CA -0.421 53.611 54.000 0.055 0.000 0.902 479 D CB 0.956 41.778 40.800 0.037 0.000 1.182 479 D HN -0.025 nan 8.370 nan 0.000 0.436 480 F N 1.526 121.478 119.950 0.004 0.000 2.660 480 F HA 0.132 4.659 4.527 0.001 0.000 0.342 480 F C 1.156 176.961 175.800 0.009 0.000 1.195 480 F CA -0.499 57.508 58.000 0.012 0.000 1.300 480 F CB -0.741 38.270 39.000 0.018 0.000 1.616 480 F HN 0.113 nan 8.300 nan 0.000 0.592 481 Q N 1.250 121.151 119.800 0.168 0.000 2.337 481 Q HA 0.120 4.455 4.340 -0.009 0.000 0.270 481 Q C -0.441 175.604 176.000 0.075 0.000 1.002 481 Q CA -0.540 55.318 55.803 0.092 0.000 0.888 481 Q CB 0.981 29.752 28.738 0.055 0.000 1.222 481 Q HN 0.390 nan 8.270 nan 0.000 0.400 482 L N 6.438 127.695 121.223 0.056 0.000 2.369 482 L HA 0.302 4.636 4.340 -0.009 0.000 0.279 482 L C -1.000 175.923 176.870 0.088 0.000 1.108 482 L CA 0.596 55.463 54.840 0.044 0.000 0.852 482 L CB 0.363 42.410 42.059 -0.021 0.000 1.169 482 L HN 0.557 nan 8.230 nan 0.000 0.452 483 I N 8.091 128.737 120.570 0.127 0.000 2.390 483 I HA 0.319 4.484 4.170 -0.009 0.000 0.283 483 I C -2.158 174.087 176.117 0.212 0.000 1.016 483 I CA -1.914 59.460 61.300 0.123 0.000 1.151 483 I CB 1.432 39.454 38.000 0.037 0.000 1.293 483 I HN 0.474 nan 8.210 nan 0.000 0.458 484 P HA 0.139 nan 4.420 nan 0.000 0.268 484 P C -0.662 176.652 177.300 0.023 0.000 1.205 484 P CA -0.035 63.173 63.100 0.181 0.000 0.771 484 P CB 0.493 32.303 31.700 0.182 0.000 0.858 485 M N 3.818 123.366 119.600 -0.086 0.000 2.077 485 M HA 0.369 4.843 4.480 -0.009 0.000 0.348 485 M C -0.084 176.247 176.300 0.053 0.000 1.252 485 M CA 0.271 55.561 55.300 -0.018 0.000 1.096 485 M CB 0.159 32.735 32.600 -0.039 0.000 1.568 485 M HN 0.172 nan 8.290 nan 0.000 0.456 486 I N 1.815 122.432 120.570 0.077 0.000 2.740 486 I HA 0.609 4.774 4.170 -0.009 0.000 0.303 486 I C -0.049 176.019 176.117 -0.082 0.000 1.044 486 I CA -0.606 60.709 61.300 0.024 0.000 1.064 486 I CB 2.506 40.531 38.000 0.042 0.000 1.249 486 I HN 0.702 nan 8.210 nan 0.000 0.433 487 S N 4.130 119.732 115.700 -0.162 0.000 2.627 487 S HA 0.685 5.150 4.470 -0.009 0.000 0.283 487 S C -1.131 173.298 174.600 -0.285 0.000 1.127 487 S CA -1.034 56.906 58.200 -0.434 0.000 0.863 487 S CB 2.737 65.945 63.200 0.013 0.000 1.121 487 S HN 0.551 nan 8.310 nan 0.000 0.479 488 K N -0.021 120.198 120.400 -0.302 0.000 2.328 488 K HA 0.850 5.165 4.320 -0.009 0.000 0.246 488 K C -0.694 175.820 176.600 -0.144 0.000 0.955 488 K CA -0.836 55.374 56.287 -0.129 0.000 0.817 488 K CB 1.729 34.198 32.500 -0.052 0.000 1.208 488 K HN 1.054 nan 8.250 nan 0.000 0.432 489 C N -1.103 118.011 119.300 -0.310 0.000 3.336 489 C HA 0.631 5.086 4.460 -0.009 0.000 0.339 489 C C -1.336 173.400 174.990 -0.423 0.000 1.468 489 C CA -1.170 57.490 59.018 -0.597 0.000 1.287 489 C CB 1.468 28.361 27.740 -1.413 0.000 1.682 489 C HN 0.894 nan 8.230 nan 0.000 0.451 490 R N 0.832 121.054 120.500 -0.465 0.000 2.599 490 R HA 0.675 5.010 4.340 -0.009 0.000 0.295 490 R C 0.128 176.250 176.300 -0.295 0.000 0.963 490 R CA 0.036 55.958 56.100 -0.297 0.000 0.883 490 R CB 2.281 32.452 30.300 -0.215 0.000 1.171 490 R HN 1.011 nan 8.270 nan 0.000 0.450 491 T N -1.528 112.910 114.554 -0.193 0.000 2.754 491 T HA 0.047 4.392 4.350 -0.009 0.000 0.286 491 T C 1.413 176.071 174.700 -0.071 0.000 0.997 491 T CA -0.575 61.440 62.100 -0.141 0.000 0.982 491 T CB 0.915 69.725 68.868 -0.097 0.000 1.027 491 T HN 0.730 nan 8.240 nan 0.000 0.529 492 K N 0.495 120.875 120.400 -0.033 0.000 2.127 492 K HA -0.255 4.060 4.320 -0.009 0.000 0.208 492 K C 1.449 178.041 176.600 -0.013 0.000 1.047 492 K CA 2.243 58.529 56.287 -0.002 0.000 0.927 492 K CB -0.456 32.042 32.500 -0.004 0.000 0.716 492 K HN 0.794 nan 8.250 nan 0.000 0.450 493 E N -0.327 119.858 120.200 -0.025 0.000 2.481 493 E HA 0.091 4.435 4.350 -0.009 0.000 0.195 493 E C 1.041 177.623 176.600 -0.030 0.000 1.047 493 E CA 0.556 56.941 56.400 -0.025 0.000 0.867 493 E CB 0.278 29.964 29.700 -0.024 0.000 0.858 493 E HN 0.657 nan 8.360 nan 0.000 0.513 494 G N 1.196 109.971 108.800 -0.042 0.000 2.176 494 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.232 494 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.232 494 G C 0.104 174.969 174.900 -0.059 0.000 0.986 494 G CA -0.289 44.782 45.100 -0.048 0.000 0.643 494 G HN 0.157 nan 8.290 nan 0.000 0.522 495 R N 0.363 120.825 120.500 -0.063 0.000 2.539 495 R HA 0.516 4.851 4.340 -0.009 0.000 0.275 495 R C 0.751 176.999 176.300 -0.087 0.000 1.077 495 R CA -0.475 55.587 56.100 -0.063 0.000 1.097 495 R CB 0.627 30.896 30.300 -0.052 0.000 1.018 495 R HN 0.250 nan 8.270 nan 0.000 0.483 496 R N 1.712 122.168 120.500 -0.073 0.000 2.543 496 R HA 0.107 4.442 4.340 -0.009 0.000 0.277 496 R C -0.117 176.133 176.300 -0.084 0.000 1.074 496 R CA 0.168 56.218 56.100 -0.083 0.000 1.076 496 R CB 0.646 30.911 30.300 -0.058 0.000 0.993 496 R HN 0.413 nan 8.270 nan 0.000 0.459 497 K N 0.960 121.293 120.400 -0.112 0.000 2.482 497 K HA 0.205 4.519 4.320 -0.009 0.000 0.251 497 K C -1.267 175.278 176.600 -0.091 0.000 0.936 497 K CA -0.535 55.692 56.287 -0.100 0.000 0.791 497 K CB 2.018 34.439 32.500 -0.132 0.000 1.213 497 K HN 0.614 nan 8.250 nan 0.000 0.428 498 T N 1.315 115.840 114.554 -0.048 0.000 2.823 498 T HA 0.521 4.866 4.350 -0.009 0.000 0.279 498 T C -0.797 173.862 174.700 -0.069 0.000 0.998 498 T CA -0.794 61.279 62.100 -0.045 0.000 0.994 498 T CB 0.782 69.652 68.868 0.002 0.000 0.960 498 T HN 0.551 nan 8.240 nan 0.000 0.448 499 N N 2.940 121.568 118.700 -0.119 0.000 2.314 499 N HA 0.516 5.251 4.740 -0.009 0.000 0.304 499 N C -1.538 173.800 175.510 -0.287 0.000 1.073 499 N CA -0.647 52.271 53.050 -0.221 0.000 0.822 499 N CB 2.209 40.522 38.487 -0.290 0.000 1.280 499 N HN 0.612 nan 8.380 nan 0.000 0.489 500 L N 2.326 123.385 121.223 -0.272 0.000 2.342 500 L HA 0.374 4.709 4.340 -0.009 0.000 0.276 500 L C -0.504 176.288 176.870 -0.130 0.000 0.997 500 L CA -0.288 54.450 54.840 -0.170 0.000 0.838 500 L CB 0.651 42.695 42.059 -0.026 0.000 1.224 500 L HN 0.507 nan 8.230 nan 0.000 0.416 501 Y N 3.919 124.195 120.300 -0.041 0.000 2.523 501 Y HA 0.544 5.089 4.550 -0.009 0.000 0.279 501 Y C 1.520 177.246 175.900 -0.290 0.000 1.139 501 Y CA 0.565 58.640 58.100 -0.042 0.000 1.296 501 Y CB 0.399 38.770 38.460 -0.149 0.000 1.045 501 Y HN 0.753 nan 8.280 nan 0.000 0.538 502 G N -0.874 107.638 108.800 -0.481 0.000 2.339 502 G HA2 0.181 4.136 3.960 -0.009 0.000 0.275 502 G HA3 0.181 4.136 3.960 -0.009 0.000 0.275 502 G C -1.754 172.669 174.900 -0.794 0.000 1.323 502 G CA -1.185 43.304 45.100 -1.019 0.000 0.927 502 G HN -0.097 nan 8.290 nan 0.000 0.486 503 F N -0.541 119.323 119.950 -0.143 0.000 2.599 503 F HA 0.763 5.286 4.527 -0.007 0.000 0.311 503 F C 0.224 176.029 175.800 0.007 0.000 1.076 503 F CA -0.828 57.167 58.000 -0.008 0.000 0.937 503 F CB 2.249 41.291 39.000 0.069 0.000 1.282 503 F HN 0.385 nan 8.300 nan 0.000 0.460 504 I N 3.131 123.835 120.570 0.223 0.000 2.377 504 I HA 0.416 4.580 4.170 -0.009 0.000 0.293 504 I C -0.725 175.468 176.117 0.127 0.000 0.987 504 I CA -0.576 60.806 61.300 0.136 0.000 1.185 504 I CB 1.508 39.490 38.000 -0.029 0.000 1.341 504 I HN 0.374 nan 8.210 nan 0.000 0.455 505 I N 6.347 126.988 120.570 0.118 0.000 2.321 505 I HA 0.283 4.448 4.170 -0.009 0.000 0.291 505 I C 0.331 176.473 176.117 0.042 0.000 0.998 505 I CA -0.800 60.534 61.300 0.057 0.000 1.227 505 I CB 0.950 38.960 38.000 0.016 0.000 1.368 505 I HN 0.449 nan 8.210 nan 0.000 0.466 506 K N 4.256 124.670 120.400 0.023 0.000 2.382 506 K HA 0.271 4.585 4.320 -0.009 0.000 0.275 506 K C 0.330 176.882 176.600 -0.079 0.000 1.009 506 K CA 0.048 56.352 56.287 0.029 0.000 0.970 506 K CB 1.251 33.774 32.500 0.038 0.000 0.934 506 K HN 0.855 nan 8.250 nan 0.000 0.479 507 G N 2.890 111.644 108.800 -0.076 0.000 2.531 507 G HA2 0.227 4.181 3.960 -0.009 0.000 0.253 507 G HA3 0.227 4.181 3.960 -0.009 0.000 0.253 507 G C -0.440 174.535 174.900 0.125 0.000 1.439 507 G CA -0.516 44.505 45.100 -0.131 0.000 1.056 507 G HN 0.615 nan 8.290 nan 0.000 0.555 508 R N -0.494 120.127 120.500 0.201 0.000 2.594 508 R HA 0.346 4.681 4.340 -0.009 0.000 0.272 508 R C -0.185 176.137 176.300 0.036 0.000 1.074 508 R CA 0.575 56.767 56.100 0.153 0.000 1.105 508 R CB 0.894 31.330 30.300 0.226 0.000 1.008 508 R HN 0.509 nan 8.270 nan 0.000 0.472 509 S N 1.048 116.677 115.700 -0.119 0.000 2.407 509 S HA 0.152 4.617 4.470 -0.009 0.000 0.166 509 S C -0.744 173.727 174.600 -0.216 0.000 1.445 509 S CA -0.963 57.176 58.200 -0.103 0.000 1.260 509 S CB 0.149 63.314 63.200 -0.060 0.000 1.401 509 S HN 0.549 nan 8.310 nan 0.000 0.379 510 H N 2.487 121.582 119.070 0.042 0.000 2.820 510 H HA 0.430 4.981 4.556 -0.009 0.000 0.278 510 H C -0.495 174.849 175.328 0.027 0.000 1.142 510 H CA -0.246 55.820 56.048 0.030 0.000 1.346 510 H CB 0.525 30.303 29.762 0.026 0.000 1.438 510 H HN 0.465 nan 8.280 nan 0.000 0.473 511 L N 2.619 123.893 121.223 0.086 0.000 2.341 511 L HA 0.465 4.800 4.340 -0.009 0.000 0.278 511 L C 1.098 178.001 176.870 0.055 0.000 1.005 511 L CA -0.531 54.346 54.840 0.061 0.000 0.818 511 L CB 2.471 44.552 42.059 0.037 0.000 1.259 511 L HN 0.382 nan 8.230 nan 0.000 0.418 512 R N 0.594 121.122 120.500 0.046 0.000 2.302 512 R HA 0.194 4.528 4.340 -0.009 0.000 0.187 512 R C 0.132 176.447 176.300 0.026 0.000 0.904 512 R CA -0.335 55.787 56.100 0.036 0.000 1.105 512 R CB 0.405 30.726 30.300 0.035 0.000 1.239 512 R HN 0.629 nan 8.270 nan 0.000 0.620 513 N N 1.685 120.398 118.700 0.022 0.000 2.395 513 N HA -0.061 4.674 4.740 -0.009 0.000 0.246 513 N C -0.043 175.477 175.510 0.017 0.000 1.246 513 N CA 0.276 53.335 53.050 0.016 0.000 0.879 513 N CB 0.426 38.920 38.487 0.011 0.000 1.098 513 N HN 0.036 nan 8.380 nan 0.000 0.444 514 D N -0.012 120.396 120.400 0.014 0.000 2.351 514 D HA -0.086 4.549 4.640 -0.009 0.000 0.216 514 D C 0.911 177.217 176.300 0.010 0.000 0.968 514 D CA 1.211 55.220 54.000 0.014 0.000 0.899 514 D CB 0.006 40.813 40.800 0.013 0.000 0.907 514 D HN 0.484 nan 8.370 nan 0.000 0.514 515 T N 0.219 114.777 114.554 0.005 0.000 3.022 515 T HA -0.002 4.342 4.350 -0.009 0.000 0.250 515 T C -0.013 174.689 174.700 0.003 0.000 1.060 515 T CA -0.328 61.770 62.100 -0.002 0.000 1.013 515 T CB 0.327 69.190 68.868 -0.008 0.000 0.982 515 T HN -0.002 nan 8.240 nan 0.000 0.508 516 D N 1.815 122.222 120.400 0.012 0.000 2.488 516 D HA 0.120 4.754 4.640 -0.009 0.000 0.238 516 D C -0.305 176.008 176.300 0.021 0.000 1.138 516 D CA 0.257 54.268 54.000 0.018 0.000 0.873 516 D CB 0.948 41.766 40.800 0.029 0.000 1.183 516 D HN 0.014 nan 8.370 nan 0.000 0.458 517 V N 3.091 123.016 119.914 0.018 0.000 2.370 517 V HA 0.173 4.288 4.120 -0.009 0.000 0.279 517 V C 0.137 176.249 176.094 0.030 0.000 1.029 517 V CA -0.777 61.533 62.300 0.017 0.000 0.870 517 V CB 1.781 33.600 31.823 -0.007 0.000 0.984 517 V HN 0.245 nan 8.190 nan 0.000 0.451 518 V N 5.486 125.436 119.914 0.060 0.000 2.406 518 V HA 0.364 4.479 4.120 -0.009 0.000 0.272 518 V C 0.314 176.466 176.094 0.097 0.000 1.043 518 V CA -0.896 61.454 62.300 0.084 0.000 0.915 518 V CB 0.959 32.852 31.823 0.116 0.000 0.988 518 V HN 0.813 nan 8.190 nan 0.000 0.466 519 N N 4.265 122.976 118.700 0.018 0.000 2.467 519 N HA 0.665 5.400 4.740 -0.009 0.000 0.262 519 N C -0.596 174.940 175.510 0.043 0.000 1.234 519 N CA -0.129 52.875 53.050 -0.077 0.000 0.952 519 N CB 1.109 39.510 38.487 -0.145 0.000 1.158 519 N HN 0.696 nan 8.380 nan 0.000 0.463 520 F N -2.827 117.055 119.950 -0.113 0.000 2.678 520 F HA 0.560 5.081 4.527 -0.010 0.000 0.308 520 F C -1.499 174.242 175.800 -0.098 0.000 1.118 520 F CA -1.259 56.678 58.000 -0.106 0.000 0.959 520 F CB 0.544 39.507 39.000 -0.061 0.000 1.305 520 F HN 0.054 nan 8.300 nan 0.000 0.443 521 V N 2.528 122.536 119.914 0.156 0.000 2.370 521 V HA 0.606 4.721 4.120 -0.009 0.000 0.283 521 V C -0.132 176.105 176.094 0.239 0.000 1.023 521 V CA -0.434 61.937 62.300 0.119 0.000 0.857 521 V CB 1.058 32.943 31.823 0.103 0.000 0.985 521 V HN 0.982 nan 8.190 nan 0.000 0.443 522 S N 5.805 121.636 115.700 0.218 0.000 2.508 522 S HA 0.833 5.298 4.470 -0.009 0.000 0.284 522 S C -0.639 174.027 174.600 0.110 0.000 1.192 522 S CA -0.780 57.542 58.200 0.203 0.000 1.070 522 S CB 1.237 64.588 63.200 0.251 0.000 1.004 522 S HN 0.609 nan 8.310 nan 0.000 0.493 523 M N 2.466 122.119 119.600 0.087 0.000 2.197 523 M HA 0.453 4.928 4.480 -0.009 0.000 0.301 523 M C -1.135 175.075 176.300 -0.150 0.000 0.987 523 M CA -0.222 55.079 55.300 0.002 0.000 0.921 523 M CB 2.210 34.851 32.600 0.068 0.000 1.569 523 M HN 0.720 nan 8.290 nan 0.000 0.431 524 E N 2.996 123.109 120.200 -0.145 0.000 2.241 524 E HA 0.458 4.803 4.350 -0.009 0.000 0.263 524 E C -1.284 175.249 176.600 -0.112 0.000 0.882 524 E CA -0.554 55.725 56.400 -0.202 0.000 0.769 524 E CB 2.155 31.828 29.700 -0.045 0.000 1.185 524 E HN 0.463 nan 8.360 nan 0.000 0.415 525 F N 1.691 121.635 119.950 -0.011 0.000 2.595 525 F HA 0.164 4.686 4.527 -0.008 0.000 0.359 525 F C 1.113 176.904 175.800 -0.016 0.000 1.147 525 F CA 0.458 58.438 58.000 -0.033 0.000 1.341 525 F CB 0.683 39.639 39.000 -0.074 0.000 1.104 525 F HN 0.281 nan 8.300 nan 0.000 0.603 526 S N 2.459 118.288 115.700 0.215 0.000 2.565 526 S HA 0.411 4.875 4.470 -0.009 0.000 0.274 526 S C -0.366 174.346 174.600 0.185 0.000 1.144 526 S CA -0.852 57.414 58.200 0.111 0.000 0.849 526 S CB 1.010 64.174 63.200 -0.061 0.000 1.103 526 S HN 0.643 nan 8.310 nan 0.000 0.455 527 L N 2.269 123.571 121.223 0.131 0.000 2.607 527 L HA 0.269 4.604 4.340 -0.009 0.000 0.228 527 L C 1.273 178.315 176.870 0.286 0.000 1.123 527 L CA 0.228 55.182 54.840 0.190 0.000 0.890 527 L CB 0.348 42.449 42.059 0.070 0.000 1.103 527 L HN 0.783 nan 8.230 nan 0.000 0.468 528 T N -1.426 113.229 114.554 0.169 0.000 2.794 528 T HA 0.056 4.401 4.350 -0.009 0.000 0.296 528 T C -0.138 174.453 174.700 -0.181 0.000 0.949 528 T CA -0.646 61.484 62.100 0.051 0.000 1.101 528 T CB 0.816 69.678 68.868 -0.011 0.000 0.905 528 T HN -0.010 nan 8.240 nan 0.000 0.516 529 D N 5.886 126.147 120.400 -0.231 0.000 2.336 529 D HA 0.211 4.846 4.640 -0.009 0.000 0.249 529 D C -1.204 174.834 176.300 -0.436 0.000 1.213 529 D CA -2.356 51.259 54.000 -0.641 0.000 0.870 529 D CB 1.690 42.428 40.800 -0.103 0.000 1.076 529 D HN 0.389 nan 8.370 nan 0.000 0.483 530 P HA -0.032 nan 4.420 nan 0.000 0.239 530 P C 0.846 178.118 177.300 -0.047 0.000 1.184 530 P CA 0.330 63.211 63.100 -0.365 0.000 0.760 530 P CB 0.356 31.642 31.700 -0.689 0.000 0.884 531 R N -0.491 119.945 120.500 -0.107 0.000 2.275 531 R HA 0.166 4.501 4.340 -0.009 0.000 0.199 531 R C 2.049 178.366 176.300 0.029 0.000 0.989 531 R CA 0.367 56.455 56.100 -0.021 0.000 1.016 531 R CB -0.423 29.860 30.300 -0.029 0.000 0.918 531 R HN 0.258 nan 8.270 nan 0.000 0.473 532 L N -0.223 121.023 121.223 0.038 0.000 2.492 532 L HA 0.072 4.407 4.340 -0.009 0.000 0.223 532 L C 0.480 177.382 176.870 0.052 0.000 1.132 532 L CA 0.911 55.785 54.840 0.057 0.000 0.850 532 L CB 0.193 42.289 42.059 0.062 0.000 0.966 532 L HN 0.065 nan 8.230 nan 0.000 0.454 533 E N -0.602 119.607 120.200 0.014 0.000 3.844 533 E HA 0.093 4.438 4.350 -0.009 0.000 0.260 533 E C -1.960 174.451 176.600 -0.314 0.000 1.163 533 E CA -0.692 55.572 56.400 -0.227 0.000 1.261 533 E CB 1.034 30.550 29.700 -0.305 0.000 1.261 533 E HN -0.005 nan 8.360 nan 0.000 0.399 534 P HA -0.206 nan 4.420 nan 0.000 0.222 534 P C 1.220 178.502 177.300 -0.030 0.000 1.147 534 P CA 1.164 64.303 63.100 0.064 0.000 0.790 534 P CB -0.103 31.655 31.700 0.096 0.000 0.780 535 H N 0.098 119.143 119.070 -0.042 0.000 2.423 535 H HA 0.028 4.578 4.556 -0.009 0.000 0.297 535 H C 1.826 177.029 175.328 -0.209 0.000 1.075 535 H CA 0.888 56.900 56.048 -0.061 0.000 1.342 535 H CB -0.606 29.152 29.762 -0.006 0.000 1.395 535 H HN 0.120 nan 8.280 nan 0.000 0.530 536 K N 0.915 120.821 120.400 -0.822 0.000 2.147 536 K HA -0.132 4.182 4.320 -0.009 0.000 0.205 536 K C 0.775 176.740 176.600 -1.058 0.000 1.049 536 K CA 1.321 56.867 56.287 -1.235 0.000 0.936 536 K CB -0.116 31.104 32.500 -2.133 0.000 0.722 536 K HN 0.390 nan 8.250 nan 0.000 0.446 537 W N 1.628 122.769 121.300 -0.266 0.000 3.400 537 W HA 0.101 4.756 4.660 -0.009 0.000 0.347 537 W C 1.200 177.721 176.519 0.002 0.000 1.218 537 W CA -0.486 56.772 57.345 -0.145 0.000 1.837 537 W CB 0.103 29.448 29.460 -0.192 0.000 1.067 537 W HN 0.245 nan 8.180 nan 0.000 0.701 538 E N 1.645 121.916 120.200 0.119 0.000 2.267 538 E HA -0.224 4.120 4.350 -0.009 0.000 0.197 538 E C 1.255 177.847 176.600 -0.014 0.000 0.998 538 E CA 1.145 57.602 56.400 0.094 0.000 0.830 538 E CB -0.134 29.621 29.700 0.091 0.000 0.751 538 E HN 0.303 nan 8.360 nan 0.000 0.491 539 K N -0.278 120.128 120.400 0.010 0.000 2.476 539 K HA 0.087 4.402 4.320 -0.009 0.000 0.196 539 K C -0.789 175.385 176.600 -0.709 0.000 1.025 539 K CA 0.034 56.160 56.287 -0.268 0.000 1.138 539 K CB 0.217 32.615 32.500 -0.169 0.000 0.860 539 K HN 0.140 nan 8.250 nan 0.000 0.515 540 Y N -0.880 119.077 120.300 -0.572 0.000 2.477 540 Y HA 0.199 4.745 4.550 -0.008 0.000 0.347 540 Y C -0.460 175.212 175.900 -0.379 0.000 0.981 540 Y CA -1.333 56.530 58.100 -0.395 0.000 1.033 540 Y CB 1.472 39.861 38.460 -0.118 0.000 1.245 540 Y HN -0.085 nan 8.280 nan 0.000 0.455 541 C N 4.170 123.332 119.300 -0.230 0.000 2.307 541 C HA 0.854 5.309 4.460 -0.009 0.000 0.340 541 C C -0.732 174.140 174.990 -0.197 0.000 1.275 541 C CA -0.392 58.551 59.018 -0.125 0.000 1.811 541 C CB -1.027 26.659 27.740 -0.089 0.000 2.372 541 C HN 0.570 nan 8.230 nan 0.000 0.531 542 V N 8.108 127.885 119.914 -0.230 0.000 2.448 542 V HA 0.475 4.590 4.120 -0.009 0.000 0.295 542 V C -0.002 175.961 176.094 -0.219 0.000 1.025 542 V CA -0.349 61.692 62.300 -0.432 0.000 0.859 542 V CB 1.317 32.629 31.823 -0.852 0.000 0.988 542 V HN 0.797 nan 8.190 nan 0.000 0.431 543 L N 3.157 124.284 121.223 -0.161 0.000 2.334 543 L HA 0.648 4.982 4.340 -0.009 0.000 0.272 543 L C 0.047 176.968 176.870 0.085 0.000 1.020 543 L CA -0.603 54.227 54.840 -0.018 0.000 0.812 543 L CB 1.932 43.972 42.059 -0.033 0.000 1.264 543 L HN 0.639 nan 8.230 nan 0.000 0.439 544 E N 1.735 122.006 120.200 0.118 0.000 2.156 544 E HA 0.331 4.676 4.350 -0.009 0.000 0.279 544 E C 0.098 176.733 176.600 0.058 0.000 0.965 544 E CA -0.332 56.096 56.400 0.046 0.000 0.789 544 E CB 1.151 30.871 29.700 0.033 0.000 1.098 544 E HN 0.628 nan 8.360 nan 0.000 0.397 545 I N 1.007 121.606 120.570 0.048 0.000 4.338 545 I HA 0.594 4.759 4.170 -0.009 0.000 0.329 545 I C 0.416 176.743 176.117 0.349 0.000 1.378 545 I CA -0.396 61.062 61.300 0.263 0.000 1.170 545 I CB 0.977 39.166 38.000 0.314 0.000 1.206 545 I HN 0.505 nan 8.210 nan 0.000 0.432 546 G N 0.262 109.152 108.800 0.149 0.000 2.315 546 G HA2 0.336 4.291 3.960 -0.009 0.000 0.294 546 G HA3 0.336 4.291 3.960 -0.009 0.000 0.294 546 G C -2.486 172.440 174.900 0.042 0.000 1.300 546 G CA -0.626 44.575 45.100 0.169 0.000 0.843 546 G HN 0.152 nan 8.290 nan 0.000 0.527 547 D N -0.275 120.184 120.400 0.099 0.000 2.671 547 D HA 0.719 5.354 4.640 -0.009 0.000 0.232 547 D C -0.004 176.390 176.300 0.157 0.000 1.114 547 D CA -0.425 53.601 54.000 0.043 0.000 0.858 547 D CB 2.010 42.811 40.800 0.002 0.000 1.544 547 D HN 0.359 nan 8.370 nan 0.000 0.471 548 M N 1.528 121.166 119.600 0.062 0.000 2.662 548 M HA 0.423 4.898 4.480 -0.009 0.000 0.310 548 M C -0.541 175.784 176.300 0.041 0.000 1.204 548 M CA -0.901 54.455 55.300 0.094 0.000 0.891 548 M CB 2.031 34.586 32.600 -0.076 0.000 1.732 548 M HN 0.189 nan 8.290 nan 0.000 0.467 559 R N 3.278 123.773 120.500 -0.008 0.000 2.807 559 R HA 0.645 4.979 4.340 -0.009 0.000 0.276 559 R C -3.008 173.249 176.300 -0.072 0.000 0.979 559 R CA -2.329 53.761 56.100 -0.018 0.000 0.928 559 R CB 1.621 31.916 30.300 -0.007 0.000 1.191 559 R HN 0.459 nan 8.270 nan 0.000 0.471 560 P HA 0.152 nan 4.420 nan 0.000 0.274 560 P C -0.678 176.318 177.300 -0.507 0.000 1.231 560 P CA -0.241 62.674 63.100 -0.309 0.000 0.790 560 P CB 0.822 32.281 31.700 -0.402 0.000 0.951 561 M N 2.626 121.904 119.600 -0.536 0.000 2.294 561 M HA 0.488 4.963 4.480 -0.009 0.000 0.335 561 M C -1.609 174.371 176.300 -0.533 0.000 1.079 561 M CA -0.645 54.380 55.300 -0.459 0.000 0.982 561 M CB 0.712 33.136 32.600 -0.293 0.000 1.651 561 M HN 0.089 nan 8.290 nan 0.000 0.437 562 F N 3.846 123.784 119.950 -0.020 0.000 2.523 562 F HA 0.640 5.161 4.527 -0.009 0.000 0.329 562 F C -0.621 175.150 175.800 -0.048 0.000 1.061 562 F CA -0.798 57.163 58.000 -0.066 0.000 0.967 562 F CB 1.527 40.475 39.000 -0.087 0.000 1.218 562 F HN 0.402 nan 8.300 nan 0.000 0.480 563 L N 2.643 123.878 121.223 0.021 0.000 2.372 563 L HA 0.406 4.740 4.340 -0.009 0.000 0.274 563 L C -1.602 175.162 176.870 -0.175 0.000 0.988 563 L CA -0.658 54.116 54.840 -0.110 0.000 0.833 563 L CB 1.292 43.110 42.059 -0.402 0.000 1.236 563 L HN 0.621 nan 8.230 nan 0.000 0.410 564 Y N 3.760 123.939 120.300 -0.201 0.000 2.404 564 Y HA 0.345 4.889 4.550 -0.009 0.000 0.344 564 Y C 0.339 176.229 175.900 -0.016 0.000 0.995 564 Y CA -0.272 57.716 58.100 -0.185 0.000 1.201 564 Y CB 1.684 39.907 38.460 -0.396 0.000 1.151 564 Y HN 0.356 nan 8.280 nan 0.000 0.517 565 V N 5.857 125.787 119.914 0.026 0.000 2.680 565 V HA 0.904 5.019 4.120 -0.009 0.000 0.309 565 V C -0.954 174.932 176.094 -0.347 0.000 1.052 565 V CA -0.647 61.584 62.300 -0.115 0.000 0.908 565 V CB 1.895 33.623 31.823 -0.158 0.000 1.001 565 V HN 0.927 nan 8.190 nan 0.000 0.431 566 R N 2.382 122.655 120.500 -0.378 0.000 2.690 566 R HA 0.684 5.019 4.340 -0.009 0.000 0.269 566 R C -0.924 175.207 176.300 -0.281 0.000 1.037 566 R CA -0.087 55.714 56.100 -0.499 0.000 0.877 566 R CB 1.423 31.195 30.300 -0.880 0.000 1.255 566 R HN 0.919 nan 8.270 nan 0.000 0.467 567 T N -0.225 114.194 114.554 -0.225 0.000 2.927 567 T HA 0.587 4.931 4.350 -0.009 0.000 0.281 567 T C -0.276 174.173 174.700 -0.420 0.000 0.998 567 T CA -0.453 61.488 62.100 -0.265 0.000 1.019 567 T CB 1.401 70.131 68.868 -0.230 0.000 1.061 567 T HN 0.640 nan 8.240 nan 0.000 0.518 568 N N -1.092 117.213 118.700 -0.659 0.000 3.378 568 N HA 0.626 5.361 4.740 -0.009 0.000 0.294 568 N C -1.385 173.549 175.510 -0.961 0.000 1.544 568 N CA -0.042 52.527 53.050 -0.802 0.000 0.872 568 N CB 1.481 39.387 38.487 -0.969 0.000 1.670 568 N HN 1.209 nan 8.380 nan 0.000 0.551 569 G N -0.896 107.471 108.800 -0.722 0.000 2.720 569 G HA2 0.549 4.504 3.960 -0.009 0.000 0.295 569 G HA3 0.549 4.504 3.960 -0.009 0.000 0.295 569 G C -1.494 173.414 174.900 0.014 0.000 1.437 569 G CA -0.049 44.855 45.100 -0.327 0.000 0.886 569 G HN 0.533 nan 8.290 nan 0.000 0.509 570 T N -1.401 113.265 114.554 0.185 0.000 2.681 570 T HA 0.839 5.184 4.350 -0.009 0.000 0.296 570 T C -0.590 174.167 174.700 0.095 0.000 1.157 570 T CA 0.392 62.598 62.100 0.176 0.000 1.025 570 T CB 1.568 70.608 68.868 0.287 0.000 1.441 570 T HN 1.878 nan 8.240 nan 0.000 0.504 571 S N -0.111 115.629 115.700 0.066 0.000 2.625 571 S HA 0.491 4.955 4.470 -0.009 0.000 0.271 571 S C 0.297 174.922 174.600 0.041 0.000 1.161 571 S CA -0.839 57.385 58.200 0.041 0.000 0.820 571 S CB 1.557 64.767 63.200 0.017 0.000 1.137 571 S HN 0.742 nan 8.310 nan 0.000 0.470 572 K N 0.010 120.430 120.400 0.033 0.000 2.442 572 K HA 0.078 4.393 4.320 -0.009 0.000 0.198 572 K C 0.979 177.607 176.600 0.046 0.000 1.042 572 K CA 0.641 56.949 56.287 0.035 0.000 0.958 572 K CB -0.248 32.269 32.500 0.028 0.000 0.766 572 K HN 0.473 nan 8.250 nan 0.000 0.474 573 I N 1.049 121.642 120.570 0.039 0.000 2.731 573 I HA -0.106 4.059 4.170 -0.009 0.000 0.260 573 I C 1.692 177.853 176.117 0.073 0.000 1.138 573 I CA 1.152 62.479 61.300 0.045 0.000 1.461 573 I CB -0.152 37.853 38.000 0.009 0.000 1.128 573 I HN 0.035 nan 8.210 nan 0.000 0.438 574 K N -0.043 120.387 120.400 0.050 0.000 2.103 574 K HA -0.056 4.259 4.320 -0.009 0.000 0.204 574 K C 2.071 178.776 176.600 0.175 0.000 1.052 574 K CA 1.182 57.516 56.287 0.079 0.000 0.945 574 K CB -0.010 32.509 32.500 0.031 0.000 0.722 574 K HN 0.225 nan 8.250 nan 0.000 0.443 575 M N 0.721 120.391 119.600 0.117 0.000 2.175 575 M HA -0.157 4.318 4.480 -0.009 0.000 0.264 575 M C 2.188 178.553 176.300 0.109 0.000 1.063 575 M CA 1.380 56.737 55.300 0.096 0.000 1.119 575 M CB -0.189 32.442 32.600 0.050 0.000 1.377 575 M HN -0.067 nan 8.290 nan 0.000 0.415 576 K N 0.497 120.970 120.400 0.122 0.000 2.148 576 K HA -0.175 4.140 4.320 -0.009 0.000 0.204 576 K C 1.809 178.518 176.600 0.183 0.000 1.050 576 K CA 1.176 57.536 56.287 0.122 0.000 0.942 576 K CB -0.550 32.013 32.500 0.105 0.000 0.724 576 K HN 0.544 nan 8.250 nan 0.000 0.446 577 W N 0.964 122.269 121.300 0.008 0.000 2.355 577 W HA -0.127 4.528 4.660 -0.009 0.000 0.309 577 W C 1.623 178.151 176.519 0.014 0.000 1.206 577 W CA 1.830 59.182 57.345 0.010 0.000 1.284 577 W CB -0.565 28.897 29.460 0.004 0.000 1.145 577 W HN 0.254 nan 8.180 nan 0.000 0.502 578 G N 1.319 110.216 108.800 0.162 0.000 2.459 578 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.217 578 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.217 578 G C 1.523 176.423 174.900 -0.000 0.000 1.183 578 G CA 1.520 46.649 45.100 0.048 0.000 0.776 578 G HN 0.253 nan 8.290 nan 0.000 0.552 579 M N 0.123 119.737 119.600 0.024 0.000 2.426 579 M HA -0.046 4.429 4.480 -0.009 0.000 0.261 579 M C 1.798 178.080 176.300 -0.029 0.000 1.068 579 M CA 1.119 56.417 55.300 -0.003 0.000 1.066 579 M CB -0.000 32.601 32.600 0.002 0.000 1.399 579 M HN 0.222 nan 8.290 nan 0.000 0.449 580 E N -0.485 119.678 120.200 -0.062 0.000 2.558 580 E HA 0.154 4.499 4.350 -0.009 0.000 0.205 580 E C 1.290 177.793 176.600 -0.161 0.000 1.006 580 E CA -0.264 56.081 56.400 -0.093 0.000 0.961 580 E CB 0.217 29.873 29.700 -0.073 0.000 1.044 580 E HN 0.504 nan 8.360 nan 0.000 0.465 581 M N -0.061 119.442 119.600 -0.161 0.000 2.629 581 M HA -0.088 4.387 4.480 -0.009 0.000 0.257 581 M C 1.532 177.786 176.300 -0.077 0.000 1.071 581 M CA 1.104 56.304 55.300 -0.166 0.000 1.077 581 M CB -0.133 32.400 32.600 -0.111 0.000 1.423 581 M HN 0.053 nan 8.290 nan 0.000 0.508 582 R N -0.144 120.332 120.500 -0.040 0.000 2.328 582 R HA -0.042 4.293 4.340 -0.009 0.000 0.207 582 R C 1.875 178.171 176.300 -0.007 0.000 1.056 582 R CA 0.533 56.633 56.100 -0.001 0.000 1.016 582 R CB -0.198 30.112 30.300 0.016 0.000 0.872 582 R HN 0.424 nan 8.270 nan 0.000 0.471 583 R N -0.280 120.190 120.500 -0.050 0.000 2.193 583 R HA -0.084 4.250 4.340 -0.009 0.000 0.229 583 R C 1.977 178.266 176.300 -0.020 0.000 1.110 583 R CA 1.016 57.089 56.100 -0.045 0.000 0.988 583 R CB -0.253 29.993 30.300 -0.090 0.000 0.871 583 R HN 0.262 nan 8.270 nan 0.000 0.458 584 C N 0.505 119.795 119.300 -0.016 0.000 2.432 584 C HA -0.004 4.451 4.460 -0.009 0.000 0.280 584 C C 2.467 177.520 174.990 0.104 0.000 1.353 584 C CA 0.296 59.336 59.018 0.037 0.000 1.766 584 C CB -0.818 26.947 27.740 0.042 0.000 1.924 584 C HN 0.415 nan 8.230 nan 0.000 0.509 585 L N -0.003 121.293 121.223 0.122 0.000 2.017 585 L HA -0.154 4.181 4.340 -0.009 0.000 0.208 585 L C 2.682 179.629 176.870 0.129 0.000 1.073 585 L CA 1.075 56.054 54.840 0.232 0.000 0.745 585 L CB -0.674 41.519 42.059 0.223 0.000 0.894 585 L HN 0.251 nan 8.230 nan 0.000 0.432 586 L N -0.131 121.117 121.223 0.042 0.000 1.989 586 L HA -0.276 4.059 4.340 -0.009 0.000 0.211 586 L C 2.624 179.460 176.870 -0.057 0.000 1.071 586 L CA 1.918 56.740 54.840 -0.029 0.000 0.749 586 L CB -1.147 40.903 42.059 -0.015 0.000 0.890 586 L HN 0.458 nan 8.230 nan 0.000 0.431 587 Q N -0.497 119.296 119.800 -0.012 0.000 2.061 587 Q HA -0.211 4.124 4.340 -0.009 0.000 0.204 587 Q C 2.261 178.251 176.000 -0.017 0.000 0.984 587 Q CA 2.759 58.560 55.803 -0.003 0.000 0.846 587 Q CB 0.080 28.837 28.738 0.033 0.000 0.902 587 Q HN 0.631 nan 8.270 nan 0.000 0.421 588 S N 0.331 116.044 115.700 0.022 0.000 2.406 588 S HA -0.126 4.339 4.470 -0.009 0.000 0.228 588 S C 1.996 176.492 174.600 -0.173 0.000 1.020 588 S CA 0.743 58.968 58.200 0.041 0.000 0.965 588 S CB -0.575 62.754 63.200 0.215 0.000 0.798 588 S HN 0.496 nan 8.310 nan 0.000 0.488 589 L N 1.135 122.021 121.223 -0.561 0.000 2.012 589 L HA -0.217 4.118 4.340 -0.009 0.000 0.210 589 L C 2.925 179.576 176.870 -0.366 0.000 1.073 589 L CA 1.905 56.192 54.840 -0.922 0.000 0.748 589 L CB -0.538 41.002 42.059 -0.866 0.000 0.891 589 L HN 0.465 nan 8.230 nan 0.000 0.431 590 Q N -0.725 118.944 119.800 -0.218 0.000 2.050 590 Q HA -0.278 4.056 4.340 -0.009 0.000 0.202 590 Q C 2.096 178.045 176.000 -0.085 0.000 0.980 590 Q CA 1.965 57.697 55.803 -0.118 0.000 0.840 590 Q CB -0.148 28.546 28.738 -0.074 0.000 0.898 590 Q HN 0.676 nan 8.270 nan 0.000 0.424 591 Q N 0.061 119.817 119.800 -0.073 0.000 2.170 591 Q HA -0.126 4.209 4.340 -0.009 0.000 0.203 591 Q C 2.053 178.012 176.000 -0.070 0.000 0.976 591 Q CA 0.805 56.575 55.803 -0.053 0.000 0.858 591 Q CB -0.029 28.687 28.738 -0.036 0.000 0.907 591 Q HN 0.327 nan 8.270 nan 0.000 0.433 592 I N 1.463 121.982 120.570 -0.086 0.000 2.226 592 I HA -0.226 3.939 4.170 -0.009 0.000 0.245 592 I C 2.002 178.104 176.117 -0.025 0.000 1.100 592 I CA 1.548 62.809 61.300 -0.065 0.000 1.374 592 I CB -0.759 37.252 38.000 0.018 0.000 1.057 592 I HN 0.331 nan 8.210 nan 0.000 0.413 593 E N 0.563 120.741 120.200 -0.036 0.000 2.110 593 E HA -0.183 4.162 4.350 -0.009 0.000 0.193 593 E C 2.212 178.822 176.600 0.018 0.000 0.988 593 E CA 1.730 58.133 56.400 0.006 0.000 0.804 593 E CB -0.055 29.633 29.700 -0.020 0.000 0.745 593 E HN 0.515 nan 8.360 nan 0.000 0.458 594 S N 0.396 116.094 115.700 -0.004 0.000 2.414 594 S HA -0.074 4.391 4.470 -0.009 0.000 0.227 594 S C 2.065 176.684 174.600 0.032 0.000 1.022 594 S CA 0.391 58.599 58.200 0.014 0.000 0.958 594 S CB -0.151 63.050 63.200 0.002 0.000 0.797 594 S HN 0.103 nan 8.310 nan 0.000 0.493 595 M N 1.045 120.649 119.600 0.006 0.000 2.106 595 M HA -0.033 4.442 4.480 -0.009 0.000 0.259 595 M C 2.059 178.438 176.300 0.132 0.000 1.068 595 M CA 1.813 57.130 55.300 0.028 0.000 1.100 595 M CB -0.621 31.910 32.600 -0.114 0.000 1.351 595 M HN 0.354 nan 8.290 nan 0.000 0.404 596 I N -0.810 119.839 120.570 0.132 0.000 2.353 596 I HA -0.203 3.961 4.170 -0.009 0.000 0.248 596 I C 2.445 178.662 176.117 0.166 0.000 1.119 596 I CA 0.752 62.198 61.300 0.243 0.000 1.417 596 I CB -0.471 37.669 38.000 0.234 0.000 1.078 596 I HN 0.246 nan 8.210 nan 0.000 0.421 597 E N 1.234 121.494 120.200 0.100 0.000 2.038 597 E HA -0.257 4.088 4.350 -0.009 0.000 0.195 597 E C 2.366 179.014 176.600 0.081 0.000 1.000 597 E CA 1.727 58.169 56.400 0.070 0.000 0.803 597 E CB -0.267 29.461 29.700 0.046 0.000 0.750 597 E HN 0.491 nan 8.360 nan 0.000 0.448 598 A N 1.441 124.318 122.820 0.095 0.000 1.908 598 A HA -0.199 4.115 4.320 -0.009 0.000 0.218 598 A C 2.058 179.711 177.584 0.115 0.000 1.181 598 A CA 1.462 53.554 52.037 0.092 0.000 0.627 598 A CB -0.306 18.749 19.000 0.092 0.000 0.818 598 A HN 0.098 nan 8.150 nan 0.000 0.445 599 E N -0.114 120.195 120.200 0.181 0.000 2.152 599 E HA -0.095 4.250 4.350 -0.009 0.000 0.192 599 E C 2.312 178.997 176.600 0.141 0.000 0.983 599 E CA 1.346 57.880 56.400 0.223 0.000 0.818 599 E CB -0.231 29.745 29.700 0.461 0.000 0.758 599 E HN 0.708 nan 8.360 nan 0.000 0.467 600 S N -0.287 115.468 115.700 0.091 0.000 2.558 600 S HA 0.015 4.480 4.470 -0.009 0.000 0.217 600 S C 1.937 176.544 174.600 0.013 0.000 0.975 600 S CA 0.888 59.090 58.200 0.004 0.000 0.912 600 S CB 0.250 63.416 63.200 -0.057 0.000 0.776 600 S HN 0.101 nan 8.310 nan 0.000 0.526 601 S N 1.179 116.902 115.700 0.037 0.000 2.387 601 S HA -0.010 4.454 4.470 -0.009 0.000 0.221 601 S C 1.805 176.422 174.600 0.028 0.000 1.041 601 S CA 0.954 59.172 58.200 0.029 0.000 0.959 601 S CB -0.880 62.340 63.200 0.033 0.000 0.843 601 S HN 0.345 nan 8.310 nan 0.000 0.488 602 V N 2.807 122.744 119.914 0.039 0.000 2.242 602 V HA -0.305 3.810 4.120 -0.009 0.000 0.257 602 V C 2.198 178.306 176.094 0.024 0.000 1.073 602 V CA 2.609 64.930 62.300 0.035 0.000 1.058 602 V CB -0.852 31.000 31.823 0.048 0.000 0.664 602 V HN 0.603 nan 8.190 nan 0.000 0.451 603 K N -0.638 119.775 120.400 0.022 0.000 2.404 603 K HA 0.128 4.443 4.320 -0.009 0.000 0.194 603 K C 0.527 177.126 176.600 -0.003 0.000 1.023 603 K CA 0.198 56.490 56.287 0.008 0.000 1.094 603 K CB 0.026 32.529 32.500 0.005 0.000 0.841 603 K HN 0.616 nan 8.250 nan 0.000 0.523 604 E N 1.366 121.566 120.200 0.001 0.000 2.450 604 E HA -0.272 4.073 4.350 -0.009 0.000 0.244 604 E C -0.707 175.887 176.600 -0.010 0.000 1.226 604 E CA 0.968 57.368 56.400 -0.001 0.000 0.720 604 E CB -1.644 28.058 29.700 0.002 0.000 1.254 604 E HN 0.525 nan 8.360 nan 0.000 0.399 605 K N -0.283 120.102 120.400 -0.025 0.000 2.508 605 K HA 0.495 4.809 4.320 -0.009 0.000 0.260 605 K C -0.962 175.598 176.600 -0.067 0.000 0.949 605 K CA -1.135 55.129 56.287 -0.037 0.000 0.834 605 K CB 1.592 34.067 32.500 -0.042 0.000 1.365 605 K HN -0.153 nan 8.250 nan 0.000 0.437 606 D N 1.722 122.087 120.400 -0.059 0.000 2.450 606 D HA 0.021 4.656 4.640 -0.009 0.000 0.247 606 D C 0.372 176.564 176.300 -0.180 0.000 1.162 606 D CA 0.023 53.970 54.000 -0.088 0.000 0.879 606 D CB 0.678 41.451 40.800 -0.044 0.000 1.163 606 D HN 0.472 nan 8.370 nan 0.000 0.472 607 M N 2.319 121.724 119.600 -0.324 0.000 2.382 607 M HA 0.011 4.486 4.480 -0.009 0.000 0.247 607 M C 1.767 177.680 176.300 -0.646 0.000 1.104 607 M CA 0.212 55.114 55.300 -0.664 0.000 1.030 607 M CB -0.814 31.010 32.600 -1.293 0.000 1.424 607 M HN 0.348 nan 8.290 nan 0.000 0.486 608 T N 1.489 115.874 114.554 -0.283 0.000 2.565 608 T HA -0.269 4.075 4.350 -0.009 0.000 0.265 608 T C 1.850 176.467 174.700 -0.139 0.000 1.082 608 T CA 2.272 64.329 62.100 -0.071 0.000 1.173 608 T CB -0.229 68.627 68.868 -0.020 0.000 0.864 608 T HN 0.442 nan 8.240 nan 0.000 0.425 609 K N 0.917 121.186 120.400 -0.217 0.000 2.032 609 K HA -0.199 4.116 4.320 -0.009 0.000 0.209 609 K C 2.404 178.939 176.600 -0.109 0.000 1.048 609 K CA 1.923 58.063 56.287 -0.246 0.000 0.927 609 K CB -0.169 32.304 32.500 -0.044 0.000 0.712 609 K HN 0.488 nan 8.250 nan 0.000 0.441 610 E N -0.303 119.847 120.200 -0.084 0.000 2.072 610 E HA -0.129 4.215 4.350 -0.009 0.000 0.190 610 E C 1.904 178.597 176.600 0.155 0.000 0.982 610 E CA 0.877 57.280 56.400 0.005 0.000 0.803 610 E CB -0.161 29.511 29.700 -0.047 0.000 0.755 610 E HN 0.395 nan 8.360 nan 0.000 0.453 611 F N -0.388 119.552 119.950 -0.016 0.000 2.069 611 F HA -0.240 4.282 4.527 -0.009 0.000 0.298 611 F C 2.107 177.843 175.800 -0.105 0.000 1.113 611 F CA 0.598 58.568 58.000 -0.050 0.000 1.214 611 F CB -0.275 38.682 39.000 -0.072 0.000 0.978 611 F HN 0.087 nan 8.300 nan 0.000 0.474 612 F N 0.270 120.266 119.950 0.077 0.000 2.259 612 F HA -0.123 4.398 4.527 -0.009 0.000 0.298 612 F C 2.249 178.085 175.800 0.060 0.000 1.088 612 F CA 1.243 59.256 58.000 0.022 0.000 1.358 612 F CB -0.372 38.534 39.000 -0.156 0.000 1.040 612 F HN -0.028 nan 8.300 nan 0.000 0.505 613 E N -0.546 119.781 120.200 0.211 0.000 2.099 613 E HA 0.008 4.353 4.350 -0.009 0.000 0.191 613 E C 0.324 176.997 176.600 0.121 0.000 0.962 613 E CA 0.195 56.699 56.400 0.173 0.000 0.826 613 E CB -0.110 29.680 29.700 0.149 0.000 0.788 613 E HN 0.339 nan 8.360 nan 0.000 0.461 614 N N 1.683 120.446 118.700 0.105 0.000 2.499 614 N HA 0.106 4.841 4.740 -0.009 0.000 0.281 614 N C -0.362 175.194 175.510 0.077 0.000 1.098 614 N CA 0.096 53.193 53.050 0.078 0.000 0.979 614 N CB 0.942 39.473 38.487 0.073 0.000 1.121 614 N HN -0.079 nan 8.380 nan 0.000 0.466 615 K N 1.272 121.703 120.400 0.053 0.000 2.847 615 K HA 0.116 4.431 4.320 -0.009 0.000 0.213 615 K C 0.387 176.993 176.600 0.010 0.000 1.174 615 K CA -0.158 56.156 56.287 0.046 0.000 1.095 615 K CB 0.316 32.843 32.500 0.045 0.000 1.581 615 K HN 0.562 nan 8.250 nan 0.000 0.514 616 S N -1.281 114.423 115.700 0.006 0.000 2.520 616 S HA 0.035 4.500 4.470 -0.009 0.000 0.219 616 S C 0.542 175.071 174.600 -0.118 0.000 1.028 616 S CA -0.347 57.829 58.200 -0.040 0.000 0.921 616 S CB 0.174 63.363 63.200 -0.018 0.000 0.844 616 S HN 0.323 nan 8.310 nan 0.000 0.495 617 E N 2.943 123.049 120.200 -0.157 0.000 2.384 617 E HA 0.417 4.761 4.350 -0.009 0.000 0.266 617 E C 0.052 176.283 176.600 -0.616 0.000 1.012 617 E CA 0.388 56.496 56.400 -0.487 0.000 0.901 617 E CB 0.628 29.818 29.700 -0.850 0.000 0.967 617 E HN 0.524 nan 8.360 nan 0.000 0.435 618 T N 0.917 115.027 114.554 -0.740 0.000 2.838 618 T HA 0.641 4.985 4.350 -0.009 0.000 0.292 618 T C -1.026 173.261 174.700 -0.688 0.000 1.113 618 T CA -1.026 60.808 62.100 -0.443 0.000 1.008 618 T CB 0.833 69.585 68.868 -0.194 0.000 1.259 618 T HN 0.449 nan 8.240 nan 0.000 0.520 619 W N 1.091 122.291 121.300 -0.167 0.000 3.274 619 W HA 0.376 5.031 4.660 -0.008 0.000 0.327 619 W C -2.873 173.574 176.519 -0.121 0.000 1.172 619 W CA -2.244 55.014 57.345 -0.145 0.000 1.217 619 W CB 2.072 31.437 29.460 -0.159 0.000 1.376 619 W HN 0.525 nan 8.180 nan 0.000 0.507 620 P HA 0.162 nan 4.420 nan 0.000 0.271 620 P C 0.053 177.362 177.300 0.015 0.000 1.226 620 P CA 0.512 63.622 63.100 0.018 0.000 0.765 620 P CB 1.478 33.169 31.700 -0.015 0.000 0.835 621 I N 1.510 122.064 120.570 -0.026 0.000 4.014 621 I HA 0.342 4.506 4.170 -0.009 0.000 0.339 621 I C -0.019 176.041 176.117 -0.095 0.000 1.357 621 I CA 0.058 61.319 61.300 -0.065 0.000 1.070 621 I CB 0.421 38.399 38.000 -0.038 0.000 1.809 621 I HN 0.540 nan 8.210 nan 0.000 0.664 622 G N 0.657 109.408 108.800 -0.081 0.000 2.451 622 G HA2 0.405 4.360 3.960 -0.009 0.000 0.292 622 G HA3 0.405 4.360 3.960 -0.009 0.000 0.292 622 G C -1.932 172.942 174.900 -0.043 0.000 1.427 622 G CA -0.403 44.662 45.100 -0.058 0.000 0.792 622 G HN 0.032 nan 8.290 nan 0.000 0.498 623 E N -0.954 119.243 120.200 -0.005 0.000 2.343 623 E HA 0.652 4.997 4.350 -0.009 0.000 0.278 623 E C -0.541 176.078 176.600 0.032 0.000 0.910 623 E CA -0.634 55.772 56.400 0.009 0.000 0.757 623 E CB 2.327 32.056 29.700 0.049 0.000 1.218 623 E HN 0.821 nan 8.360 nan 0.000 0.435 624 S N 1.223 116.938 115.700 0.025 0.000 2.732 624 S HA 0.517 4.981 4.470 -0.009 0.000 0.293 624 S C -2.326 172.294 174.600 0.034 0.000 1.159 624 S CA -1.164 57.055 58.200 0.031 0.000 0.847 624 S CB 1.452 64.664 63.200 0.020 0.000 1.169 624 S HN 0.279 nan 8.310 nan 0.000 0.501 625 P HA -0.067 nan 4.420 nan 0.000 0.222 625 P C 0.548 177.863 177.300 0.026 0.000 1.142 625 P CA 1.135 64.253 63.100 0.031 0.000 0.788 625 P CB -0.066 31.651 31.700 0.027 0.000 0.767 626 K N -1.372 119.039 120.400 0.018 0.000 2.404 626 K HA 0.375 4.689 4.320 -0.009 0.000 0.194 626 K C 1.164 177.770 176.600 0.010 0.000 1.023 626 K CA 0.634 56.928 56.287 0.012 0.000 1.094 626 K CB 0.237 32.738 32.500 0.002 0.000 0.841 626 K HN 0.193 nan 8.250 nan 0.000 0.523 627 G N 1.406 110.217 108.800 0.018 0.000 2.396 627 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.254 627 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.254 627 G C -0.674 174.188 174.900 -0.064 0.000 1.248 627 G CA -0.466 44.638 45.100 0.007 0.000 1.033 627 G HN 0.216 nan 8.290 nan 0.000 0.502 628 V N -0.536 119.267 119.914 -0.184 0.000 2.555 628 V HA 0.681 4.796 4.120 -0.009 0.000 0.286 628 V C -0.025 175.997 176.094 -0.119 0.000 1.044 628 V CA -0.072 62.103 62.300 -0.208 0.000 1.026 628 V CB 1.389 32.994 31.823 -0.364 0.000 0.981 628 V HN 0.735 nan 8.190 nan 0.000 0.480 629 E N 4.393 124.543 120.200 -0.083 0.000 2.191 629 E HA 0.518 4.862 4.350 -0.009 0.000 0.274 629 E C -0.624 175.948 176.600 -0.046 0.000 0.948 629 E CA -0.399 55.968 56.400 -0.054 0.000 0.802 629 E CB 1.994 31.674 29.700 -0.033 0.000 1.137 629 E HN 0.859 nan 8.360 nan 0.000 0.397 630 E N 0.874 121.050 120.200 -0.039 0.000 2.207 630 E HA 0.561 4.906 4.350 -0.009 0.000 0.270 630 E C -0.684 175.914 176.600 -0.003 0.000 0.927 630 E CA -0.660 55.727 56.400 -0.021 0.000 0.799 630 E CB 1.968 31.632 29.700 -0.059 0.000 1.172 630 E HN 0.259 nan 8.360 nan 0.000 0.404 631 S N 0.581 116.306 115.700 0.042 0.000 2.632 631 S HA 0.338 4.803 4.470 -0.009 0.000 0.289 631 S C -0.241 174.425 174.600 0.109 0.000 1.115 631 S CA -0.925 57.300 58.200 0.042 0.000 0.889 631 S CB 1.716 64.928 63.200 0.020 0.000 1.116 631 S HN 0.623 nan 8.310 nan 0.000 0.486 632 S N 0.495 116.234 115.700 0.065 0.000 2.572 632 S HA 0.116 4.580 4.470 -0.009 0.000 0.267 632 S C 1.108 175.735 174.600 0.045 0.000 1.361 632 S CA -0.330 57.913 58.200 0.073 0.000 1.009 632 S CB -0.056 63.157 63.200 0.021 0.000 0.888 632 S HN 0.574 nan 8.310 nan 0.000 0.553 633 I N 2.425 122.970 120.570 -0.042 0.000 2.567 633 I HA 0.085 4.250 4.170 -0.009 0.000 0.257 633 I C 2.101 178.050 176.117 -0.280 0.000 1.184 633 I CA 1.251 62.333 61.300 -0.364 0.000 1.451 633 I CB -1.466 36.141 38.000 -0.656 0.000 1.089 633 I HN 0.922 nan 8.210 nan 0.000 0.441 634 G N -0.276 108.450 108.800 -0.123 0.000 2.403 634 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.216 634 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.216 634 G C 1.774 176.664 174.900 -0.018 0.000 1.154 634 G CA 0.418 45.521 45.100 0.005 0.000 0.784 634 G HN 0.284 nan 8.290 nan 0.000 0.538 635 K N 0.147 120.528 120.400 -0.031 0.000 2.097 635 K HA 0.042 4.357 4.320 -0.009 0.000 0.205 635 K C 2.523 179.088 176.600 -0.059 0.000 1.050 635 K CA 0.642 56.908 56.287 -0.036 0.000 0.938 635 K CB -0.274 32.212 32.500 -0.023 0.000 0.718 635 K HN 0.196 nan 8.250 nan 0.000 0.442 636 V N 0.342 120.192 119.914 -0.107 0.000 2.332 636 V HA -0.350 3.765 4.120 -0.009 0.000 0.248 636 V C 2.236 178.279 176.094 -0.085 0.000 1.055 636 V CA 1.675 63.874 62.300 -0.168 0.000 1.038 636 V CB -0.592 30.988 31.823 -0.405 0.000 0.651 636 V HN 0.423 nan 8.190 nan 0.000 0.450 637 C N -0.491 118.794 119.300 -0.025 0.000 2.446 637 C HA -0.098 4.357 4.460 -0.009 0.000 0.277 637 C C 2.934 177.961 174.990 0.062 0.000 1.275 637 C CA 0.827 59.921 59.018 0.126 0.000 1.727 637 C CB -1.113 26.707 27.740 0.134 0.000 2.010 637 C HN 0.487 nan 8.230 nan 0.000 0.486 638 R N 0.189 120.676 120.500 -0.022 0.000 2.090 638 R HA -0.108 4.227 4.340 -0.009 0.000 0.228 638 R C 2.470 178.747 176.300 -0.039 0.000 1.110 638 R CA 1.868 57.936 56.100 -0.054 0.000 0.973 638 R CB -0.708 29.549 30.300 -0.071 0.000 0.869 638 R HN 0.681 nan 8.270 nan 0.000 0.440 639 T N 0.286 114.826 114.554 -0.022 0.000 2.737 639 T HA -0.059 4.286 4.350 -0.009 0.000 0.265 639 T C 1.973 176.765 174.700 0.154 0.000 1.038 639 T CA 0.859 62.980 62.100 0.036 0.000 1.144 639 T CB -0.112 68.785 68.868 0.049 0.000 0.866 639 T HN 0.118 nan 8.240 nan 0.000 0.434 640 L N 0.267 121.553 121.223 0.104 0.000 2.131 640 L HA 0.038 4.373 4.340 -0.009 0.000 0.210 640 L C 2.760 179.743 176.870 0.188 0.000 1.092 640 L CA 0.950 55.870 54.840 0.135 0.000 0.759 640 L CB -0.558 41.551 42.059 0.082 0.000 0.903 640 L HN 0.350 nan 8.230 nan 0.000 0.435 641 L N -0.255 121.072 121.223 0.174 0.000 1.976 641 L HA -0.233 4.102 4.340 -0.009 0.000 0.209 641 L C 2.793 179.766 176.870 0.172 0.000 1.071 641 L CA 1.604 56.549 54.840 0.175 0.000 0.746 641 L CB -0.353 41.763 42.059 0.094 0.000 0.890 641 L HN 0.258 nan 8.230 nan 0.000 0.432 642 A N -0.362 122.530 122.820 0.119 0.000 1.940 642 A HA -0.294 4.021 4.320 -0.009 0.000 0.219 642 A C 2.331 180.149 177.584 0.390 0.000 1.176 642 A CA 2.115 54.212 52.037 0.100 0.000 0.631 642 A CB -0.517 18.293 19.000 -0.317 0.000 0.814 642 A HN 0.459 nan 8.150 nan 0.000 0.446 643 K N -0.466 120.261 120.400 0.546 0.000 2.002 643 K HA -0.139 4.176 4.320 -0.009 0.000 0.209 643 K C 2.399 179.298 176.600 0.498 0.000 1.048 643 K CA 1.554 58.230 56.287 0.647 0.000 0.930 643 K CB -0.291 32.492 32.500 0.471 0.000 0.714 643 K HN 0.411 nan 8.250 nan 0.000 0.438 644 S N 0.045 115.950 115.700 0.343 0.000 2.370 644 S HA -0.126 4.339 4.470 -0.009 0.000 0.226 644 S C 1.918 176.655 174.600 0.228 0.000 1.033 644 S CA 1.530 59.886 58.200 0.260 0.000 1.011 644 S CB -0.252 63.059 63.200 0.186 0.000 0.852 644 S HN 0.230 nan 8.310 nan 0.000 0.457 645 V N 0.864 120.923 119.914 0.241 0.000 2.358 645 V HA -0.075 4.040 4.120 -0.009 0.000 0.246 645 V C 2.136 178.364 176.094 0.224 0.000 1.047 645 V CA 1.699 64.124 62.300 0.208 0.000 1.035 645 V CB -0.827 31.155 31.823 0.266 0.000 0.658 645 V HN 0.479 nan 8.190 nan 0.000 0.452 646 F N 1.525 121.447 119.950 -0.047 0.000 2.325 646 F HA -0.078 4.444 4.527 -0.008 0.000 0.299 646 F C 2.269 177.836 175.800 -0.389 0.000 1.090 646 F CA 1.364 59.143 58.000 -0.368 0.000 1.392 646 F CB -0.828 37.535 39.000 -1.062 0.000 1.053 646 F HN 0.449 nan 8.300 nan 0.000 0.521 647 N N -1.764 117.039 118.700 0.172 0.000 2.422 647 N HA -0.093 4.642 4.740 -0.009 0.000 0.181 647 N C 1.877 177.566 175.510 0.298 0.000 1.080 647 N CA 0.725 53.975 53.050 0.333 0.000 0.893 647 N CB -0.160 38.874 38.487 0.912 0.000 0.973 647 N HN 0.089 nan 8.380 nan 0.000 0.456 648 S N 0.990 116.807 115.700 0.195 0.000 2.345 648 S HA 0.003 4.468 4.470 -0.009 0.000 0.220 648 S C 1.821 176.508 174.600 0.146 0.000 1.031 648 S CA 0.479 58.786 58.200 0.178 0.000 0.996 648 S CB -0.163 62.969 63.200 -0.113 0.000 0.882 648 S HN 0.196 nan 8.310 nan 0.000 0.445 649 L N 0.332 121.472 121.223 -0.138 0.000 2.191 649 L HA 0.036 4.370 4.340 -0.009 0.000 0.212 649 L C 0.742 177.291 176.870 -0.534 0.000 1.103 649 L CA 1.576 56.137 54.840 -0.464 0.000 0.769 649 L CB -1.432 40.064 42.059 -0.938 0.000 0.908 649 L HN 0.472 nan 8.230 nan 0.000 0.438 650 Y N -0.884 119.306 120.300 -0.184 0.000 2.736 650 Y HA 0.544 5.089 4.550 -0.008 0.000 0.293 650 Y C 0.985 176.929 175.900 0.074 0.000 1.062 650 Y CA -0.956 57.087 58.100 -0.095 0.000 1.247 650 Y CB -0.313 38.039 38.460 -0.181 0.000 1.200 650 Y HN -0.034 nan 8.280 nan 0.000 0.552 651 A N 1.387 124.345 122.820 0.231 0.000 2.565 651 A HA 0.438 4.753 4.320 -0.009 0.000 0.237 651 A C 0.540 178.176 177.584 0.086 0.000 1.053 651 A CA 0.935 53.089 52.037 0.195 0.000 0.755 651 A CB -0.109 18.951 19.000 0.099 0.000 0.980 651 A HN 0.478 nan 8.150 nan 0.000 0.506 652 S N 1.454 117.207 115.700 0.088 0.000 2.565 652 S HA 0.626 5.091 4.470 -0.009 0.000 0.274 652 S C -2.682 171.940 174.600 0.037 0.000 1.144 652 S CA -0.655 57.572 58.200 0.044 0.000 0.849 652 S CB 1.317 64.562 63.200 0.076 0.000 1.103 652 S HN 0.268 nan 8.310 nan 0.000 0.455 653 P HA -0.057 nan 4.420 nan 0.000 0.217 653 P C 1.488 178.803 177.300 0.026 0.000 1.150 653 P CA 1.157 64.262 63.100 0.009 0.000 0.832 653 P CB 0.017 31.712 31.700 -0.008 0.000 0.787 654 Q N -0.546 119.269 119.800 0.025 0.000 2.045 654 Q HA -0.177 4.158 4.340 -0.009 0.000 0.206 654 Q C 2.214 178.247 176.000 0.056 0.000 0.991 654 Q CA 1.213 57.030 55.803 0.024 0.000 0.851 654 Q CB -0.881 27.855 28.738 -0.004 0.000 0.911 654 Q HN 0.222 nan 8.270 nan 0.000 0.418 655 L N 0.671 121.936 121.223 0.071 0.000 2.021 655 L HA -0.295 4.039 4.340 -0.009 0.000 0.215 655 L C 2.384 179.340 176.870 0.144 0.000 1.074 655 L CA 1.819 56.734 54.840 0.126 0.000 0.760 655 L CB -0.332 41.853 42.059 0.209 0.000 0.889 655 L HN 0.395 nan 8.230 nan 0.000 0.433 656 E N -0.914 119.348 120.200 0.102 0.000 2.106 656 E HA -0.168 4.176 4.350 -0.009 0.000 0.192 656 E C 1.984 178.611 176.600 0.045 0.000 0.984 656 E CA 1.024 57.469 56.400 0.075 0.000 0.806 656 E CB -0.125 29.604 29.700 0.049 0.000 0.750 656 E HN 0.593 nan 8.360 nan 0.000 0.458 657 G N 0.398 109.223 108.800 0.041 0.000 2.404 657 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.215 657 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.215 657 G C 1.332 176.225 174.900 -0.013 0.000 1.174 657 G CA 0.581 45.687 45.100 0.010 0.000 0.780 657 G HN 0.370 nan 8.290 nan 0.000 0.537 658 F N 2.239 122.129 119.950 -0.101 0.000 2.134 658 F HA -0.080 4.441 4.527 -0.009 0.000 0.299 658 F C 2.896 178.599 175.800 -0.162 0.000 1.097 658 F CA 1.888 59.795 58.000 -0.156 0.000 1.264 658 F CB -0.315 38.580 39.000 -0.175 0.000 1.001 658 F HN 0.225 nan 8.300 nan 0.000 0.479 659 S N 0.281 115.966 115.700 -0.026 0.000 2.428 659 S HA -0.031 4.434 4.470 -0.009 0.000 0.230 659 S C 2.186 176.656 174.600 -0.217 0.000 1.014 659 S CA 0.828 58.938 58.200 -0.149 0.000 0.957 659 S CB -0.753 62.498 63.200 0.084 0.000 0.784 659 S HN 0.451 nan 8.310 nan 0.000 0.499 660 A N 1.581 124.310 122.820 -0.152 0.000 1.929 660 A HA 0.037 4.352 4.320 -0.009 0.000 0.216 660 A C 2.213 179.669 177.584 -0.213 0.000 1.176 660 A CA 1.249 53.200 52.037 -0.143 0.000 0.628 660 A CB -0.467 18.482 19.000 -0.085 0.000 0.816 660 A HN 0.566 nan 8.150 nan 0.000 0.444 661 E N 0.509 120.543 120.200 -0.276 0.000 2.107 661 E HA -0.111 4.234 4.350 -0.009 0.000 0.191 661 E C 2.366 178.700 176.600 -0.443 0.000 0.982 661 E CA 1.431 57.649 56.400 -0.303 0.000 0.809 661 E CB -0.552 28.984 29.700 -0.273 0.000 0.756 661 E HN 0.736 nan 8.360 nan 0.000 0.459 662 S N 0.832 116.109 115.700 -0.705 0.000 2.453 662 S HA -0.066 4.399 4.470 -0.009 0.000 0.231 662 S C 1.999 176.294 174.600 -0.509 0.000 1.005 662 S CA 0.590 58.241 58.200 -0.915 0.000 0.949 662 S CB -0.054 62.181 63.200 -1.607 0.000 0.774 662 S HN 0.106 nan 8.310 nan 0.000 0.510 663 R N 1.609 121.895 120.500 -0.358 0.000 2.075 663 R HA -0.011 4.324 4.340 -0.009 0.000 0.232 663 R C 2.095 178.310 176.300 -0.142 0.000 1.126 663 R CA 1.364 57.349 56.100 -0.191 0.000 0.963 663 R CB -0.201 30.009 30.300 -0.149 0.000 0.858 663 R HN 0.428 nan 8.270 nan 0.000 0.435 664 K N 0.534 120.835 120.400 -0.165 0.000 2.044 664 K HA -0.195 4.120 4.320 -0.009 0.000 0.210 664 K C 2.123 178.650 176.600 -0.122 0.000 1.049 664 K CA 1.651 57.857 56.287 -0.135 0.000 0.927 664 K CB -0.294 32.125 32.500 -0.135 0.000 0.713 664 K HN 0.218 nan 8.250 nan 0.000 0.443 665 L N 1.156 122.295 121.223 -0.141 0.000 2.093 665 L HA -0.151 4.184 4.340 -0.009 0.000 0.208 665 L C 2.310 179.248 176.870 0.114 0.000 1.085 665 L CA 0.742 55.557 54.840 -0.041 0.000 0.755 665 L CB -0.163 41.859 42.059 -0.061 0.000 0.904 665 L HN 0.314 nan 8.230 nan 0.000 0.435 666 L N -0.247 121.077 121.223 0.168 0.000 1.971 666 L HA -0.320 4.015 4.340 -0.009 0.000 0.215 666 L C 2.531 179.445 176.870 0.072 0.000 1.072 666 L CA 1.910 56.862 54.840 0.188 0.000 0.758 666 L CB -0.351 41.739 42.059 0.050 0.000 0.889 666 L HN 0.317 nan 8.230 nan 0.000 0.433 667 L N -0.634 120.577 121.223 -0.021 0.000 2.083 667 L HA -0.268 4.067 4.340 -0.009 0.000 0.209 667 L C 2.546 179.330 176.870 -0.144 0.000 1.083 667 L CA 0.767 55.567 54.840 -0.068 0.000 0.752 667 L CB -0.533 41.470 42.059 -0.093 0.000 0.899 667 L HN 0.396 nan 8.230 nan 0.000 0.433 668 I N -0.090 120.358 120.570 -0.204 0.000 2.179 668 I HA -0.209 3.956 4.170 -0.009 0.000 0.242 668 I C 2.361 178.362 176.117 -0.193 0.000 1.088 668 I CA 1.689 62.756 61.300 -0.389 0.000 1.357 668 I CB -0.254 37.418 38.000 -0.546 0.000 1.051 668 I HN 0.002 nan 8.210 nan 0.000 0.409 669 V N 1.714 121.616 119.914 -0.021 0.000 2.407 669 V HA -0.284 3.831 4.120 -0.009 0.000 0.248 669 V C 2.646 178.764 176.094 0.039 0.000 1.055 669 V CA 1.880 64.199 62.300 0.031 0.000 1.049 669 V CB -0.815 31.055 31.823 0.079 0.000 0.662 669 V HN 0.503 nan 8.190 nan 0.000 0.455 670 Q N -0.236 119.612 119.800 0.079 0.000 2.167 670 Q HA -0.115 4.220 4.340 -0.009 0.000 0.202 670 Q C 2.428 178.448 176.000 0.033 0.000 0.970 670 Q CA 1.533 57.382 55.803 0.076 0.000 0.855 670 Q CB -0.366 28.425 28.738 0.088 0.000 0.911 670 Q HN 0.678 nan 8.270 nan 0.000 0.438 671 A N 1.106 123.918 122.820 -0.013 0.000 1.902 671 A HA -0.147 4.167 4.320 -0.009 0.000 0.217 671 A C 2.077 179.734 177.584 0.123 0.000 1.181 671 A CA 0.994 53.052 52.037 0.035 0.000 0.623 671 A CB -0.655 18.323 19.000 -0.037 0.000 0.818 671 A HN 0.281 nan 8.150 nan 0.000 0.443 672 L N -0.983 120.315 121.223 0.123 0.000 2.127 672 L HA -0.199 4.136 4.340 -0.009 0.000 0.211 672 L C 2.790 179.705 176.870 0.075 0.000 1.089 672 L CA 1.860 56.791 54.840 0.152 0.000 0.757 672 L CB -0.396 41.739 42.059 0.126 0.000 0.899 672 L HN 0.503 nan 8.230 nan 0.000 0.434 673 R N -0.290 120.235 120.500 0.041 0.000 2.100 673 R HA -0.091 4.244 4.340 -0.009 0.000 0.220 673 R C 1.103 177.416 176.300 0.021 0.000 1.091 673 R CA 1.200 57.307 56.100 0.011 0.000 0.986 673 R CB 0.135 30.429 30.300 -0.010 0.000 0.888 673 R HN 0.235 nan 8.270 nan 0.000 0.444 674 D N 0.258 120.680 120.400 0.037 0.000 2.339 674 D HA 0.074 4.709 4.640 -0.009 0.000 0.217 674 D C -0.674 175.648 176.300 0.036 0.000 1.050 674 D CA 0.338 54.358 54.000 0.033 0.000 0.856 674 D CB 0.302 41.125 40.800 0.038 0.000 0.922 674 D HN 0.109 nan 8.370 nan 0.000 0.518 675 N N 0.477 119.204 118.700 0.046 0.000 2.399 675 N HA 0.227 4.962 4.740 -0.009 0.000 0.284 675 N C 0.922 176.452 175.510 0.034 0.000 1.025 675 N CA -0.399 52.678 53.050 0.046 0.000 0.885 675 N CB 2.134 40.664 38.487 0.072 0.000 1.339 675 N HN -0.161 nan 8.380 nan 0.000 0.487 676 L N 0.611 121.846 121.223 0.020 0.000 2.240 676 L HA -0.003 4.332 4.340 -0.009 0.000 0.211 676 L C -0.102 176.772 176.870 0.007 0.000 1.106 676 L CA 1.229 56.076 54.840 0.011 0.000 0.793 676 L CB 0.021 42.083 42.059 0.004 0.000 0.927 676 L HN 0.438 nan 8.230 nan 0.000 0.446 677 E N -0.141 120.064 120.200 0.007 0.000 2.490 677 E HA 0.123 4.468 4.350 -0.009 0.000 0.232 677 E C -1.657 174.942 176.600 -0.002 0.000 1.091 677 E CA -1.321 55.078 56.400 -0.002 0.000 1.050 677 E CB 0.198 29.892 29.700 -0.010 0.000 1.342 677 E HN 0.134 nan 8.360 nan 0.000 0.454 678 P HA -0.026 nan 4.420 nan 0.000 0.223 678 P C 0.784 178.040 177.300 -0.074 0.000 1.151 678 P CA 1.081 64.209 63.100 0.047 0.000 0.787 678 P CB 0.247 32.021 31.700 0.122 0.000 0.788 679 G N -0.139 108.582 108.800 -0.133 0.000 2.632 679 G HA2 -0.078 3.876 3.960 -0.009 0.000 0.224 679 G HA3 -0.078 3.876 3.960 -0.009 0.000 0.224 679 G C -0.296 174.376 174.900 -0.380 0.000 1.341 679 G CA -0.111 44.833 45.100 -0.261 0.000 0.880 679 G HN 0.604 nan 8.290 nan 0.000 0.566 680 T N -2.488 111.775 114.554 -0.484 0.000 2.930 680 T HA 0.805 5.150 4.350 -0.009 0.000 0.290 680 T C -0.702 173.604 174.700 -0.658 0.000 1.052 680 T CA -0.684 61.167 62.100 -0.415 0.000 1.017 680 T CB 2.187 70.965 68.868 -0.149 0.000 1.137 680 T HN 1.056 nan 8.240 nan 0.000 0.511 681 F N 0.121 120.086 119.950 0.025 0.000 2.569 681 F HA 0.426 4.948 4.527 -0.009 0.000 0.312 681 F C -0.178 175.642 175.800 0.032 0.000 1.109 681 F CA -1.102 56.914 58.000 0.028 0.000 0.919 681 F CB 1.963 40.983 39.000 0.032 0.000 1.211 681 F HN 0.643 nan 8.300 nan 0.000 0.446 682 D N 3.280 123.812 120.400 0.221 0.000 2.339 682 D HA 0.305 4.939 4.640 -0.009 0.000 0.256 682 D C -0.613 175.770 176.300 0.138 0.000 1.214 682 D CA 0.127 54.212 54.000 0.140 0.000 0.877 682 D CB 0.589 41.447 40.800 0.098 0.000 1.111 682 D HN 0.365 nan 8.370 nan 0.000 0.478 683 L N 3.454 124.753 121.223 0.127 0.000 2.397 683 L HA 0.403 4.738 4.340 -0.009 0.000 0.271 683 L C 1.860 178.774 176.870 0.074 0.000 1.148 683 L CA -0.638 54.266 54.840 0.106 0.000 0.825 683 L CB 0.990 43.143 42.059 0.156 0.000 1.117 683 L HN 0.513 nan 8.230 nan 0.000 0.456 684 G N 1.672 110.498 108.800 0.044 0.000 2.611 684 G HA2 0.086 4.041 3.960 -0.009 0.000 0.147 684 G HA3 0.086 4.041 3.960 -0.009 0.000 0.147 684 G C 0.692 175.622 174.900 0.049 0.000 1.798 684 G CA 0.280 45.401 45.100 0.034 0.000 0.973 684 G HN 0.822 nan 8.290 nan 0.000 0.416 685 G N -0.761 108.061 108.800 0.038 0.000 4.637 685 G HA2 0.396 4.351 3.960 -0.009 0.000 0.308 685 G HA3 0.396 4.351 3.960 -0.009 0.000 0.308 685 G C 0.929 175.854 174.900 0.043 0.000 1.377 685 G CA -0.328 44.805 45.100 0.055 0.000 1.176 685 G HN 0.290 nan 8.290 nan 0.000 0.601 686 L N 0.523 121.764 121.223 0.031 0.000 1.978 686 L HA -0.143 4.191 4.340 -0.009 0.000 0.218 686 L C 2.483 179.305 176.870 -0.080 0.000 1.075 686 L CA 1.947 56.755 54.840 -0.053 0.000 0.767 686 L CB -0.886 41.127 42.059 -0.077 0.000 0.890 686 L HN 0.471 nan 8.230 nan 0.000 0.434 687 Y N -0.318 119.969 120.300 -0.022 0.000 2.241 687 Y HA -0.290 4.255 4.550 -0.009 0.000 0.286 687 Y C 2.511 178.399 175.900 -0.019 0.000 1.166 687 Y CA 1.706 59.796 58.100 -0.017 0.000 1.203 687 Y CB -0.187 38.280 38.460 0.011 0.000 0.977 687 Y HN 0.318 nan 8.280 nan 0.000 0.529 688 E N -0.674 119.603 120.200 0.129 0.000 2.112 688 E HA -0.049 4.296 4.350 -0.009 0.000 0.190 688 E C 2.328 178.945 176.600 0.029 0.000 0.979 688 E CA 0.950 57.396 56.400 0.075 0.000 0.814 688 E CB -0.479 29.255 29.700 0.056 0.000 0.762 688 E HN 0.367 nan 8.360 nan 0.000 0.460 689 A N 0.580 123.400 122.820 -0.000 0.000 1.933 689 A HA -0.145 4.170 4.320 -0.009 0.000 0.218 689 A C 2.172 179.726 177.584 -0.051 0.000 1.175 689 A CA 1.151 53.169 52.037 -0.031 0.000 0.628 689 A CB -0.597 18.371 19.000 -0.052 0.000 0.814 689 A HN 0.179 nan 8.150 nan 0.000 0.444 690 I N -0.613 119.904 120.570 -0.088 0.000 2.141 690 I HA -0.210 3.954 4.170 -0.009 0.000 0.236 690 I C 2.333 178.454 176.117 0.007 0.000 1.071 690 I CA 1.452 62.689 61.300 -0.105 0.000 1.345 690 I CB -0.612 37.240 38.000 -0.247 0.000 1.066 690 I HN 0.337 nan 8.210 nan 0.000 0.406 691 E N 0.610 120.827 120.200 0.028 0.000 2.333 691 E HA -0.290 4.055 4.350 -0.009 0.000 0.200 691 E C 1.865 178.483 176.600 0.030 0.000 1.010 691 E CA 1.195 57.627 56.400 0.052 0.000 0.841 691 E CB -0.230 29.520 29.700 0.083 0.000 0.757 691 E HN 0.560 nan 8.360 nan 0.000 0.508 692 E N 0.299 120.511 120.200 0.021 0.000 2.371 692 E HA -0.110 4.235 4.350 -0.009 0.000 0.194 692 E C 1.354 177.958 176.600 0.006 0.000 1.012 692 E CA 0.637 57.043 56.400 0.011 0.000 0.860 692 E CB 0.047 29.751 29.700 0.007 0.000 0.811 692 E HN 0.239 nan 8.360 nan 0.000 0.502 693 C N 0.938 120.249 119.300 0.018 0.000 2.562 693 C HA 0.205 4.659 4.460 -0.009 0.000 0.266 693 C C 1.147 176.125 174.990 -0.020 0.000 1.382 693 C CA -0.310 58.719 59.018 0.017 0.000 1.742 693 C CB -0.969 26.813 27.740 0.069 0.000 1.812 693 C HN 0.343 nan 8.230 nan 0.000 0.559 694 L N 1.613 122.817 121.223 -0.032 0.000 2.449 694 L HA 0.229 4.563 4.340 -0.009 0.000 0.255 694 L C 0.698 177.530 176.870 -0.062 0.000 1.167 694 L CA -0.158 54.634 54.840 -0.079 0.000 1.090 694 L CB -0.051 41.961 42.059 -0.078 0.000 1.385 694 L HN 0.175 nan 8.230 nan 0.000 0.411 695 I N 0.413 120.949 120.570 -0.058 0.000 3.194 695 I HA 0.131 4.296 4.170 -0.009 0.000 0.271 695 I C 1.474 177.564 176.117 -0.045 0.000 1.150 695 I CA 0.795 62.072 61.300 -0.040 0.000 1.440 695 I CB -0.466 37.519 38.000 -0.025 0.000 1.276 695 I HN 0.474 nan 8.210 nan 0.000 0.457 696 N N -0.974 117.694 118.700 -0.053 0.000 2.182 696 N HA -0.000 4.735 4.740 -0.009 0.000 0.262 696 N C 0.052 175.537 175.510 -0.041 0.000 1.063 696 N CA 0.095 53.125 53.050 -0.034 0.000 0.787 696 N CB 1.206 39.685 38.487 -0.013 0.000 1.699 696 N HN 0.140 nan 8.380 nan 0.000 0.616 697 D N 2.393 122.753 120.400 -0.066 0.000 2.317 697 D HA 0.126 4.761 4.640 -0.009 0.000 0.252 697 D C -1.644 174.571 176.300 -0.140 0.000 1.174 697 D CA -1.701 52.266 54.000 -0.056 0.000 0.866 697 D CB 2.109 42.890 40.800 -0.031 0.000 1.127 697 D HN 0.061 nan 8.370 nan 0.000 0.467 698 P HA -0.133 nan 4.420 nan 0.000 0.216 698 P C 1.493 178.564 177.300 -0.383 0.000 1.150 698 P CA 0.921 63.832 63.100 -0.316 0.000 0.837 698 P CB 0.015 31.509 31.700 -0.344 0.000 0.786 699 W N 0.512 121.455 121.300 -0.595 0.000 2.407 699 W HA -0.111 4.544 4.660 -0.009 0.000 0.305 699 W C 1.645 177.856 176.519 -0.513 0.000 1.196 699 W CA 0.561 57.544 57.345 -0.603 0.000 1.311 699 W CB -0.336 28.766 29.460 -0.596 0.000 1.135 699 W HN -0.300 nan 8.180 nan 0.000 0.514 700 V N 1.920 121.571 119.914 -0.438 0.000 2.407 700 V HA -0.328 3.786 4.120 -0.009 0.000 0.248 700 V C 2.364 178.003 176.094 -0.758 0.000 1.055 700 V CA 1.655 63.570 62.300 -0.643 0.000 1.049 700 V CB -0.971 30.628 31.823 -0.374 0.000 0.662 700 V HN 0.220 nan 8.190 nan 0.000 0.455 701 L N -1.014 119.881 121.223 -0.547 0.000 2.093 701 L HA -0.141 4.193 4.340 -0.009 0.000 0.208 701 L C 2.414 178.923 176.870 -0.603 0.000 1.085 701 L CA 0.956 55.499 54.840 -0.496 0.000 0.755 701 L CB -0.478 41.371 42.059 -0.350 0.000 0.904 701 L HN 0.336 nan 8.230 nan 0.000 0.435 702 L N 0.387 121.159 121.223 -0.752 0.000 2.046 702 L HA -0.199 4.136 4.340 -0.009 0.000 0.208 702 L C 1.980 178.126 176.870 -1.207 0.000 1.077 702 L CA 1.840 56.086 54.840 -0.990 0.000 0.747 702 L CB -0.714 40.597 42.059 -1.246 0.000 0.896 702 L HN 0.205 nan 8.230 nan 0.000 0.432 703 N N -0.393 117.541 118.700 -1.276 0.000 2.149 703 N HA -0.174 4.561 4.740 -0.009 0.000 0.188 703 N C 1.822 177.048 175.510 -0.473 0.000 1.019 703 N CA 1.555 54.057 53.050 -0.913 0.000 0.857 703 N CB -0.344 37.494 38.487 -1.082 0.000 0.997 703 N HN 0.528 nan 8.380 nan 0.000 0.426 704 A N -0.246 122.165 122.820 -0.682 0.000 1.898 704 A HA -0.129 4.186 4.320 -0.009 0.000 0.216 704 A C 2.284 179.870 177.584 0.002 0.000 1.181 704 A CA 1.810 53.704 52.037 -0.239 0.000 0.620 704 A CB -1.031 17.780 19.000 -0.314 0.000 0.819 704 A HN 0.316 nan 8.150 nan 0.000 0.442 705 S N -1.475 114.128 115.700 -0.162 0.000 2.356 705 S HA -0.181 4.284 4.470 -0.009 0.000 0.223 705 S C 1.830 176.512 174.600 0.135 0.000 1.032 705 S CA 1.542 59.712 58.200 -0.051 0.000 1.005 705 S CB -0.506 62.582 63.200 -0.187 0.000 0.867 705 S HN 0.658 nan 8.310 nan 0.000 0.449 706 W N 0.962 122.232 121.300 -0.050 0.000 2.342 706 W HA -0.012 4.643 4.660 -0.009 0.000 0.297 706 W C 2.199 178.786 176.519 0.114 0.000 1.213 706 W CA 0.205 57.544 57.345 -0.010 0.000 1.251 706 W CB -1.624 27.771 29.460 -0.109 0.000 1.136 706 W HN 0.444 nan 8.180 nan 0.000 0.526 707 F N 2.070 122.186 119.950 0.277 0.000 2.146 707 F HA -0.247 4.275 4.527 -0.009 0.000 0.298 707 F C 1.986 177.946 175.800 0.268 0.000 1.096 707 F CA 1.838 59.997 58.000 0.266 0.000 1.275 707 F CB -0.547 38.614 39.000 0.268 0.000 1.008 707 F HN -0.262 nan 8.300 nan 0.000 0.480 708 N N 0.270 119.190 118.700 0.367 0.000 2.094 708 N HA -0.197 4.537 4.740 -0.009 0.000 0.191 708 N C 2.067 177.623 175.510 0.077 0.000 1.023 708 N CA 1.667 54.836 53.050 0.199 0.000 0.857 708 N CB -0.917 37.671 38.487 0.168 0.000 1.013 708 N HN 0.231 nan 8.380 nan 0.000 0.426 709 S N 0.613 116.390 115.700 0.127 0.000 2.365 709 S HA -0.156 4.309 4.470 -0.009 0.000 0.225 709 S C 1.679 176.353 174.600 0.123 0.000 1.039 709 S CA 0.968 59.239 58.200 0.118 0.000 1.033 709 S CB -0.480 62.845 63.200 0.209 0.000 0.887 709 S HN 0.436 nan 8.310 nan 0.000 0.447 710 F N 2.293 122.215 119.950 -0.047 0.000 2.095 710 F HA -0.107 4.415 4.527 -0.009 0.000 0.298 710 F C 1.802 177.494 175.800 -0.180 0.000 1.104 710 F CA 1.363 59.291 58.000 -0.121 0.000 1.232 710 F CB -0.457 38.388 39.000 -0.258 0.000 0.987 710 F HN 0.105 nan 8.300 nan 0.000 0.475 711 L N -0.516 120.431 121.223 -0.459 0.000 2.056 711 L HA -0.209 4.125 4.340 -0.009 0.000 0.207 711 L C 2.361 179.012 176.870 -0.366 0.000 1.078 711 L CA 1.721 56.262 54.840 -0.497 0.000 0.749 711 L CB -1.343 40.586 42.059 -0.217 0.000 0.901 711 L HN 0.139 nan 8.230 nan 0.000 0.433 712 T N -1.771 112.612 114.554 -0.285 0.000 2.778 712 T HA -0.206 4.139 4.350 -0.009 0.000 0.269 712 T C 1.658 176.116 174.700 -0.404 0.000 1.050 712 T CA 1.335 63.234 62.100 -0.336 0.000 1.137 712 T CB -0.199 68.419 68.868 -0.416 0.000 0.860 712 T HN 0.387 nan 8.240 nan 0.000 0.468 713 H N -0.803 118.120 119.070 -0.245 0.000 2.681 713 H HA 0.462 5.013 4.556 -0.009 0.000 0.268 713 H C 2.451 177.617 175.328 -0.270 0.000 0.967 713 H CA 0.590 56.517 56.048 -0.201 0.000 1.233 713 H CB -0.112 29.567 29.762 -0.139 0.000 1.445 713 H HN 0.358 nan 8.280 nan 0.000 0.494 714 A N 0.956 123.550 122.820 -0.377 0.000 2.019 714 A HA -0.060 4.254 4.320 -0.009 0.000 0.219 714 A C 2.087 179.520 177.584 -0.253 0.000 1.164 714 A CA 1.233 52.989 52.037 -0.469 0.000 0.644 714 A CB -0.362 18.051 19.000 -0.979 0.000 0.805 714 A HN 0.289 nan 8.150 nan 0.000 0.449 715 L N -1.216 119.875 121.223 -0.220 0.000 2.878 715 L HA 0.132 4.467 4.340 -0.009 0.000 0.253 715 L C 1.433 178.242 176.870 -0.102 0.000 1.135 715 L CA 0.380 55.137 54.840 -0.139 0.000 0.943 715 L CB 0.200 42.180 42.059 -0.132 0.000 1.307 715 L HN 0.374 nan 8.230 nan 0.000 0.545 716 S N 0.000 115.635 115.700 -0.108 0.000 2.498 716 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 716 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 716 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 716 S HN 0.000 nan 8.310 nan 0.000 0.517