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 3cm8_1_A DATA FIRST_RESID 257 DATA SEQUENCE IEPFLKTTPR PLRLPDGPPC SQRSKFLLMD ALKLSIEXXX XXXXXIPLYD DATA SEQUENCE AIKCMKTFFG WKEPNIVKPH EKGINPNYLL AWKQVLAELQ DIENEEKIPK DATA SEQUENCE TKNMRKTSQL KWALGENMAP EKVDFEDCKD VSXXXXXXXX EPKPRSLASW DATA SEQUENCE IQSEFNKACE LTDSSWIELD EIXXXXXXXX XIASMRRNYF TAEVSHCRAT DATA SEQUENCE EYIMKGVYIN TALLNASCAA MDDFQLIPMI SKCRTKEGRR KTNLYGFIIK DATA SEQUENCE GRSHLRNDTD VVNFVSMEFS LTDPRLEPHK WEKYCVLEIG DMLLRTAIGQ DATA SEQUENCE VSRPMFLYVR TNGTSKIKMK WGMEMRRCLL QSLQQIESMI EAESSVKEKD DATA SEQUENCE MTKEFFENKS ETWPIGESPK GMEEGSIGKV CRTLLAKSVF NSLYASPQLE DATA SEQUENCE GFSAESRKLL LIVQALRDNL EPGTFDLGGL YEAIEECLIN DPWVLLNASW DATA SEQUENCE FNSFLTHALK 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 0.000 176.040 176.117 -0.128 0.000 1.063 257 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 257 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 258 E N 4.711 124.824 120.200 -0.145 0.000 2.924 258 E HA -0.101 4.249 4.350 -0.000 0.000 0.236 258 E C -1.809 174.389 176.600 -0.670 0.000 1.028 258 E CA -0.294 55.941 56.400 -0.274 0.000 0.952 258 E CB 0.349 29.960 29.700 -0.148 0.000 0.918 258 E HN 0.301 nan 8.360 nan 0.000 0.536 259 P HA -0.056 nan 4.420 nan 0.000 0.234 259 P C 0.095 177.185 177.300 -0.350 0.000 1.175 259 P CA 0.159 63.059 63.100 -0.334 0.000 0.801 259 P CB 0.054 31.687 31.700 -0.112 0.000 0.891 260 F N -0.724 119.229 119.950 0.004 0.000 2.443 260 F HA 0.043 4.570 4.527 -0.000 0.000 0.362 260 F C 0.842 176.645 175.800 0.005 0.000 1.253 260 F CA 0.216 58.218 58.000 0.003 0.000 1.417 260 F CB -1.691 37.310 39.000 0.001 0.000 1.577 260 F HN -0.144 nan 8.300 nan 0.000 0.627 261 L N 0.734 121.982 121.223 0.042 0.000 3.066 261 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 261 L C 0.276 177.172 176.870 0.043 0.000 1.232 261 L CA -0.258 54.614 54.840 0.054 0.000 1.031 261 L CB -0.351 41.720 42.059 0.020 0.000 1.379 261 L HN 0.405 nan 8.230 nan 0.000 0.563 262 K N -1.361 119.065 120.400 0.043 0.000 1.335 262 K HA -0.192 4.128 4.320 -0.000 0.000 0.798 262 K C 0.460 177.070 176.600 0.017 0.000 2.063 262 K CA 0.882 57.190 56.287 0.034 0.000 1.278 262 K CB -1.241 31.283 32.500 0.039 0.000 2.393 262 K HN 0.171 nan 8.250 nan 0.000 0.323 263 T N -1.702 112.857 114.554 0.010 0.000 3.268 263 T HA 0.171 4.520 4.350 -0.000 0.000 0.244 263 T C 0.966 175.670 174.700 0.008 0.000 0.915 263 T CA 0.340 62.440 62.100 0.001 0.000 0.935 263 T CB -0.200 68.662 68.868 -0.010 0.000 1.110 263 T HN 0.456 nan 8.240 nan 0.000 0.573 264 T N 2.446 117.011 114.554 0.017 0.000 2.746 264 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 264 T C -1.389 173.317 174.700 0.010 0.000 1.039 264 T CA 0.465 62.572 62.100 0.010 0.000 1.142 264 T CB -1.272 67.609 68.868 0.021 0.000 0.866 264 T HN 0.428 nan 8.240 nan 0.000 0.444 265 P HA 0.129 nan 4.420 nan 0.000 0.260 265 P C -0.094 177.284 177.300 0.129 0.000 1.185 265 P CA 0.291 63.483 63.100 0.154 0.000 0.763 265 P CB 0.312 32.132 31.700 0.200 0.000 0.776 266 R N 3.982 124.563 120.500 0.136 0.000 2.782 266 R HA 0.737 5.077 4.340 -0.000 0.000 0.258 266 R C -2.662 173.812 176.300 0.291 0.000 1.055 266 R CA -2.441 53.732 56.100 0.122 0.000 1.065 266 R CB -0.488 29.808 30.300 -0.007 0.000 1.172 266 R HN 0.142 nan 8.270 nan 0.000 0.510 267 P HA 0.041 nan 4.420 nan 0.000 0.269 267 P C -0.585 176.880 177.300 0.276 0.000 1.209 267 P CA -0.165 63.067 63.100 0.219 0.000 0.776 267 P CB 0.423 32.197 31.700 0.123 0.000 0.876 268 L N 2.654 124.015 121.223 0.231 0.000 2.467 268 L HA 0.203 4.543 4.340 -0.000 0.000 0.270 268 L C 1.120 178.055 176.870 0.109 0.000 1.205 268 L CA 0.062 54.991 54.840 0.148 0.000 0.828 268 L CB 0.028 42.110 42.059 0.039 0.000 1.101 268 L HN 0.260 nan 8.230 nan 0.000 0.479 269 R N 2.208 122.762 120.500 0.090 0.000 2.255 269 R HA 0.516 4.855 4.340 -0.000 0.000 0.326 269 R C -1.144 175.161 176.300 0.008 0.000 0.986 269 R CA -0.800 55.329 56.100 0.048 0.000 0.847 269 R CB 1.069 31.400 30.300 0.052 0.000 1.111 269 R HN 0.270 nan 8.270 nan 0.000 0.452 270 L N 4.346 125.559 121.223 -0.016 0.000 2.343 270 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 270 L C -1.852 174.991 176.870 -0.044 0.000 1.056 270 L CA -2.112 52.698 54.840 -0.050 0.000 0.804 270 L CB 0.346 42.357 42.059 -0.081 0.000 1.203 270 L HN 0.439 nan 8.230 nan 0.000 0.440 271 P HA 0.074 nan 4.420 nan 0.000 0.266 271 P C -0.961 176.313 177.300 -0.043 0.000 1.193 271 P CA -0.133 62.941 63.100 -0.044 0.000 0.770 271 P CB 0.407 32.075 31.700 -0.052 0.000 0.836 272 D N 0.005 120.386 120.400 -0.032 0.000 2.294 272 D HA 0.644 5.284 4.640 -0.000 0.000 0.250 272 D C 0.627 176.910 176.300 -0.028 0.000 1.058 272 D CA 0.343 54.325 54.000 -0.030 0.000 0.950 272 D CB 1.575 42.362 40.800 -0.021 0.000 1.158 272 D HN 0.555 nan 8.370 nan 0.000 0.453 273 G N 0.271 109.054 108.800 -0.028 0.000 2.359 273 G HA2 0.176 4.136 3.960 -0.000 0.000 0.293 273 G HA3 0.176 4.136 3.960 -0.000 0.000 0.293 273 G C -3.032 171.854 174.900 -0.023 0.000 1.300 273 G CA -0.975 44.112 45.100 -0.021 0.000 0.888 273 G HN 0.289 nan 8.290 nan 0.000 0.541 274 P HA 0.316 nan 4.420 nan 0.000 0.269 274 P C -2.455 174.834 177.300 -0.018 0.000 1.217 274 P CA -0.717 62.379 63.100 -0.007 0.000 0.783 274 P CB -0.120 31.592 31.700 0.020 0.000 0.898 275 P HA 0.039 nan 4.420 nan 0.000 0.274 275 P C -0.214 177.131 177.300 0.075 0.000 1.231 275 P CA -0.368 62.704 63.100 -0.047 0.000 0.790 275 P CB 0.099 31.656 31.700 -0.238 0.000 0.951 276 C N 0.705 120.057 119.300 0.087 0.000 2.700 276 C HA 0.610 5.070 4.460 -0.000 0.000 0.397 276 C C 0.624 175.849 174.990 0.392 0.000 1.301 276 C CA -0.372 58.736 59.018 0.151 0.000 2.219 276 C CB -0.719 27.038 27.740 0.027 0.000 2.699 276 C HN 0.659 nan 8.230 nan 0.000 0.669 277 S N 0.386 116.273 115.700 0.312 0.000 2.599 277 S HA 0.535 5.005 4.470 -0.000 0.000 0.294 277 S C -0.815 173.909 174.600 0.207 0.000 1.094 277 S CA -0.506 57.808 58.200 0.191 0.000 0.931 277 S CB 1.308 64.540 63.200 0.054 0.000 1.093 277 S HN 1.039 nan 8.310 nan 0.000 0.488 278 Q N 0.858 120.470 119.800 -0.313 0.000 2.349 278 Q HA 0.233 4.572 4.340 -0.000 0.000 0.287 278 Q C 0.550 176.581 176.000 0.051 0.000 1.044 278 Q CA 0.870 56.502 55.803 -0.286 0.000 0.918 278 Q CB 0.360 28.668 28.738 -0.717 0.000 1.242 278 Q HN 0.908 nan 8.270 nan 0.000 0.405 279 R N 0.120 120.713 120.500 0.156 0.000 2.471 279 R HA 0.263 4.603 4.340 -0.000 0.000 0.367 279 R C -0.581 175.689 176.300 -0.050 0.000 0.799 279 R CA 0.171 56.310 56.100 0.065 0.000 1.055 279 R CB -0.583 29.777 30.300 0.099 0.000 1.704 279 R HN 0.524 nan 8.270 nan 0.000 0.531 280 S N 0.305 115.906 115.700 -0.164 0.000 2.608 280 S HA 0.118 4.587 4.470 -0.000 0.000 0.261 280 S C 0.852 175.227 174.600 -0.375 0.000 1.314 280 S CA -0.540 57.345 58.200 -0.525 0.000 0.992 280 S CB 1.869 64.614 63.200 -0.758 0.000 0.935 280 S HN 0.388 nan 8.310 nan 0.000 0.564 281 K N 0.004 120.079 120.400 -0.543 0.000 2.044 281 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 281 K C 0.120 176.617 176.600 -0.171 0.000 1.049 281 K CA 0.681 56.788 56.287 -0.301 0.000 0.945 281 K CB -0.187 32.121 32.500 -0.320 0.000 0.724 281 K HN 0.750 nan 8.250 nan 0.000 0.440 282 F N 0.046 119.909 119.950 -0.144 0.000 2.594 282 F HA 0.458 4.985 4.527 -0.000 0.000 0.335 282 F C -0.189 175.495 175.800 -0.194 0.000 1.058 282 F CA -1.650 56.260 58.000 -0.151 0.000 0.981 282 F CB 0.415 39.269 39.000 -0.243 0.000 1.289 282 F HN -0.322 nan 8.300 nan 0.000 0.490 283 L N 1.489 122.777 121.223 0.109 0.000 2.473 283 L HA 0.186 4.526 4.340 -0.000 0.000 0.268 283 L C 0.403 177.268 176.870 -0.008 0.000 1.215 283 L CA -0.172 54.655 54.840 -0.021 0.000 0.823 283 L CB 0.570 42.556 42.059 -0.121 0.000 1.099 283 L HN 0.780 nan 8.230 nan 0.000 0.483 284 L N 1.253 122.430 121.223 -0.077 0.000 3.194 284 L HA 0.136 4.475 4.340 -0.000 0.000 0.183 284 L C 1.947 178.920 176.870 0.172 0.000 1.359 284 L CA -0.067 54.688 54.840 -0.142 0.000 1.759 284 L CB -0.344 41.531 42.059 -0.306 0.000 1.854 284 L HN 0.733 nan 8.230 nan 0.000 0.906 285 M N -0.739 118.993 119.600 0.221 0.000 2.460 285 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 285 M C 0.390 176.780 176.300 0.149 0.000 1.071 285 M CA 1.670 57.113 55.300 0.239 0.000 1.096 285 M CB -0.434 32.309 32.600 0.239 0.000 1.408 285 M HN 0.264 nan 8.290 nan 0.000 0.463 286 D N 1.701 122.151 120.400 0.083 0.000 2.349 286 D HA 0.268 4.908 4.640 -0.000 0.000 0.214 286 D C 0.549 176.836 176.300 -0.022 0.000 1.063 286 D CA 0.173 54.173 54.000 -0.000 0.000 0.847 286 D CB 0.290 41.018 40.800 -0.119 0.000 0.933 286 D HN 0.471 nan 8.370 nan 0.000 0.513 287 A N 1.181 124.033 122.820 0.054 0.000 2.483 287 A HA 0.324 4.644 4.320 -0.000 0.000 0.238 287 A C -0.212 177.462 177.584 0.151 0.000 1.070 287 A CA 0.011 52.116 52.037 0.113 0.000 0.770 287 A CB 0.364 19.477 19.000 0.188 0.000 1.008 287 A HN 0.248 nan 8.150 nan 0.000 0.497 288 L N 1.325 122.656 121.223 0.181 0.000 2.409 288 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 288 L C -0.644 176.299 176.870 0.122 0.000 0.980 288 L CA -0.275 54.643 54.840 0.131 0.000 0.826 288 L CB 1.767 43.882 42.059 0.093 0.000 1.268 288 L HN 0.708 nan 8.230 nan 0.000 0.407 289 K N 6.035 126.428 120.400 -0.011 0.000 2.159 289 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 289 K C -1.230 175.314 176.600 -0.093 0.000 0.975 289 K CA -0.586 55.607 56.287 -0.157 0.000 0.865 289 K CB 1.703 34.025 32.500 -0.297 0.000 1.087 289 K HN 0.533 nan 8.250 nan 0.000 0.446 290 L N 2.608 123.789 121.223 -0.070 0.000 2.272 290 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 290 L C 0.034 176.868 176.870 -0.060 0.000 1.032 290 L CA -0.379 54.418 54.840 -0.072 0.000 0.810 290 L CB 1.325 43.344 42.059 -0.068 0.000 1.205 290 L HN 0.780 nan 8.230 nan 0.000 0.422 291 S N 3.975 119.643 115.700 -0.054 0.000 2.634 291 S HA 0.892 5.362 4.470 -0.000 0.000 0.296 291 S C -0.500 174.076 174.600 -0.040 0.000 1.104 291 S CA -0.798 57.365 58.200 -0.062 0.000 0.920 291 S CB 2.590 65.739 63.200 -0.085 0.000 1.111 291 S HN 0.590 nan 8.310 nan 0.000 0.493 292 I N -2.533 118.011 120.570 -0.044 0.000 3.467 292 I HA 0.704 4.874 4.170 -0.000 0.000 0.314 292 I C -1.138 174.956 176.117 -0.038 0.000 1.177 292 I CA -1.270 60.010 61.300 -0.034 0.000 0.943 292 I CB 1.600 39.583 38.000 -0.028 0.000 1.338 292 I HN 0.504 nan 8.210 nan 0.000 0.482 303 P HA -0.198 nan 4.420 nan 0.000 0.216 303 P C 1.819 179.218 177.300 0.165 0.000 1.167 303 P CA 1.659 64.844 63.100 0.143 0.000 0.914 303 P CB 0.414 32.190 31.700 0.127 0.000 0.793 304 L N -2.970 118.365 121.223 0.186 0.000 2.079 304 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 304 L C 2.616 179.610 176.870 0.208 0.000 1.081 304 L CA 1.537 56.503 54.840 0.211 0.000 0.752 304 L CB -0.856 41.312 42.059 0.183 0.000 0.896 304 L HN -0.004 nan 8.230 nan 0.000 0.433 305 Y N 1.333 121.688 120.300 0.091 0.000 2.145 305 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 305 Y C 2.200 178.151 175.900 0.085 0.000 1.145 305 Y CA 1.949 60.095 58.100 0.077 0.000 1.148 305 Y CB -0.269 38.225 38.460 0.058 0.000 0.981 305 Y HN 0.246 nan 8.280 nan 0.000 0.507 306 D N 0.073 120.499 120.400 0.045 0.000 2.178 306 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 306 D C 2.289 178.579 176.300 -0.016 0.000 0.974 306 D CA 1.295 55.270 54.000 -0.042 0.000 0.841 306 D CB -0.648 40.188 40.800 0.060 0.000 0.953 306 D HN 0.469 nan 8.370 nan 0.000 0.478 307 A N 0.791 123.651 122.820 0.066 0.000 1.865 307 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 307 A C 2.315 179.992 177.584 0.155 0.000 1.191 307 A CA 1.126 53.241 52.037 0.130 0.000 0.623 307 A CB -0.832 18.327 19.000 0.266 0.000 0.826 307 A HN 0.200 nan 8.150 nan 0.000 0.444 308 I N -0.398 120.235 120.570 0.105 0.000 2.226 308 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 308 I C 2.407 178.528 176.117 0.007 0.000 1.100 308 I CA 1.508 62.847 61.300 0.065 0.000 1.374 308 I CB -0.277 37.737 38.000 0.023 0.000 1.057 308 I HN 0.267 nan 8.210 nan 0.000 0.413 309 K N 0.077 120.402 120.400 -0.125 0.000 2.152 309 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 309 K C 2.245 178.839 176.600 -0.010 0.000 1.048 309 K CA 1.508 57.718 56.287 -0.128 0.000 0.933 309 K CB -0.388 31.944 32.500 -0.279 0.000 0.721 309 K HN 0.423 nan 8.250 nan 0.000 0.447 310 C N 0.781 120.095 119.300 0.024 0.000 2.466 310 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 310 C C 2.663 177.748 174.990 0.158 0.000 1.288 310 C CA 0.529 59.587 59.018 0.067 0.000 1.722 310 C CB -0.545 27.229 27.740 0.057 0.000 2.017 310 C HN 0.461 nan 8.230 nan 0.000 0.488 311 M N 0.302 120.049 119.600 0.244 0.000 2.296 311 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 311 M C 2.092 178.688 176.300 0.492 0.000 1.064 311 M CA 1.402 56.974 55.300 0.452 0.000 1.109 311 M CB -0.458 32.394 32.600 0.420 0.000 1.396 311 M HN 0.350 nan 8.290 nan 0.000 0.430 312 K N -0.007 120.564 120.400 0.286 0.000 2.362 312 K HA -0.069 4.250 4.320 -0.000 0.000 0.200 312 K C 1.775 178.510 176.600 0.225 0.000 1.046 312 K CA 1.618 58.058 56.287 0.255 0.000 0.952 312 K CB -0.352 32.228 32.500 0.133 0.000 0.753 312 K HN 0.452 nan 8.250 nan 0.000 0.466 313 T N -1.369 113.297 114.554 0.186 0.000 3.215 313 T HA -0.003 4.347 4.350 -0.000 0.000 0.254 313 T C 0.141 174.947 174.700 0.177 0.000 1.149 313 T CA -0.174 62.002 62.100 0.126 0.000 1.042 313 T CB -0.338 68.572 68.868 0.070 0.000 0.966 313 T HN -0.001 nan 8.240 nan 0.000 0.534 314 F N 0.705 120.695 119.950 0.065 0.000 2.520 314 F HA 0.627 5.154 4.527 -0.000 0.000 0.322 314 F C -0.819 174.994 175.800 0.023 0.000 1.103 314 F CA -2.435 55.504 58.000 -0.102 0.000 0.926 314 F CB 1.906 40.644 39.000 -0.436 0.000 1.154 314 F HN -0.015 nan 8.300 nan 0.000 0.453 315 F N 3.902 123.234 119.950 -1.031 0.000 2.815 315 F HA 0.415 4.942 4.527 -0.000 0.000 0.335 315 F C 0.791 176.075 175.800 -0.861 0.000 1.179 315 F CA -0.192 57.418 58.000 -0.650 0.000 1.204 315 F CB 0.890 39.696 39.000 -0.324 0.000 1.050 315 F HN 0.583 nan 8.300 nan 0.000 0.510 316 G N -0.868 106.852 108.800 -1.799 0.000 3.596 316 G HA2 0.034 3.994 3.960 -0.000 0.000 0.274 316 G HA3 0.034 3.994 3.960 -0.000 0.000 0.274 316 G C -0.353 174.275 174.900 -0.453 0.000 1.007 316 G CA -0.296 44.162 45.100 -1.070 0.000 0.825 316 G HN 0.217 nan 8.290 nan 0.000 0.508 317 W N 2.284 123.509 121.300 -0.125 0.000 2.409 317 W HA 0.341 5.001 4.660 -0.000 0.000 0.338 317 W C 1.000 177.528 176.519 0.015 0.000 1.273 317 W CA -0.245 57.195 57.345 0.158 0.000 1.299 317 W CB 0.535 30.069 29.460 0.122 0.000 1.192 317 W HN 0.176 nan 8.180 nan 0.000 0.565 318 K N 0.572 121.161 120.400 0.315 0.000 2.399 318 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 318 K C -0.861 175.852 176.600 0.188 0.000 1.049 318 K CA -1.310 55.076 56.287 0.165 0.000 0.890 318 K CB 0.891 33.439 32.500 0.080 0.000 1.430 318 K HN 0.117 nan 8.250 nan 0.000 0.459 319 E N 2.836 123.105 120.200 0.116 0.000 2.498 319 E HA 0.077 4.427 4.350 -0.000 0.000 0.252 319 E C -1.988 174.699 176.600 0.145 0.000 1.025 319 E CA -1.481 54.986 56.400 0.113 0.000 0.938 319 E CB 0.288 30.028 29.700 0.067 0.000 0.947 319 E HN 0.342 nan 8.360 nan 0.000 0.478 320 P HA 0.043 nan 4.420 nan 0.000 0.271 320 P C -0.876 176.516 177.300 0.153 0.000 1.216 320 P CA -0.045 63.197 63.100 0.238 0.000 0.776 320 P CB 0.653 32.604 31.700 0.418 0.000 0.881 321 N N 2.591 121.361 118.700 0.116 0.000 2.308 321 N HA 0.229 4.969 4.740 -0.000 0.000 0.283 321 N C -0.983 174.567 175.510 0.068 0.000 1.105 321 N CA -0.667 52.434 53.050 0.084 0.000 0.840 321 N CB 1.765 40.291 38.487 0.066 0.000 1.633 321 N HN 0.174 nan 8.380 nan 0.000 0.476 322 I N 2.676 123.282 120.570 0.060 0.000 2.496 322 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 322 I C 1.570 177.702 176.117 0.025 0.000 1.080 322 I CA -0.292 61.032 61.300 0.039 0.000 1.404 322 I CB 1.251 39.282 38.000 0.052 0.000 1.403 322 I HN 0.513 nan 8.210 nan 0.000 0.539 323 V N 1.759 121.670 119.914 -0.005 0.000 3.572 323 V HA 0.349 4.469 4.120 -0.000 0.000 0.260 323 V C 0.455 176.515 176.094 -0.057 0.000 1.324 323 V CA 0.260 62.552 62.300 -0.013 0.000 1.068 323 V CB 0.189 32.022 31.823 0.017 0.000 0.837 323 V HN 0.672 nan 8.190 nan 0.000 0.450 324 K N 2.417 122.760 120.400 -0.095 0.000 2.705 324 K HA 0.537 4.857 4.320 -0.000 0.000 0.238 324 K C -3.302 173.275 176.600 -0.038 0.000 0.996 324 K CA -1.907 54.328 56.287 -0.085 0.000 1.007 324 K CB 2.285 34.680 32.500 -0.174 0.000 1.206 324 K HN 0.232 nan 8.250 nan 0.000 0.488 325 P HA 0.156 nan 4.420 nan 0.000 0.277 325 P C -0.782 176.610 177.300 0.152 0.000 1.240 325 P CA -0.346 62.805 63.100 0.085 0.000 0.798 325 P CB 0.493 32.244 31.700 0.085 0.000 0.979 326 H N 1.736 120.848 119.070 0.071 0.000 2.864 326 H HA 0.108 4.664 4.556 -0.000 0.000 0.281 326 H C 1.027 176.434 175.328 0.132 0.000 1.093 326 H CA 0.215 56.322 56.048 0.098 0.000 1.453 326 H CB -0.030 29.809 29.762 0.128 0.000 1.462 326 H HN 0.440 nan 8.280 nan 0.000 0.480 327 E N 3.276 123.579 120.200 0.171 0.000 2.401 327 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 327 E C 0.733 177.289 176.600 -0.075 0.000 1.023 327 E CA 0.725 57.152 56.400 0.045 0.000 0.859 327 E CB 0.410 30.155 29.700 0.075 0.000 0.780 327 E HN 0.617 nan 8.360 nan 0.000 0.523 328 K N -0.840 119.365 120.400 -0.325 0.000 2.425 328 K HA 0.126 4.445 4.320 -0.000 0.000 0.201 328 K C 0.774 177.246 176.600 -0.214 0.000 1.128 328 K CA 0.007 56.132 56.287 -0.270 0.000 1.000 328 K CB 1.359 33.730 32.500 -0.216 0.000 0.961 328 K HN -0.059 nan 8.250 nan 0.000 0.555 329 G N 1.058 109.667 108.800 -0.318 0.000 2.522 329 G HA2 0.410 4.370 3.960 -0.000 0.000 0.304 329 G HA3 0.410 4.370 3.960 -0.000 0.000 0.304 329 G C -0.330 174.661 174.900 0.152 0.000 1.210 329 G CA -0.715 44.545 45.100 0.267 0.000 0.960 329 G HN 0.044 nan 8.290 nan 0.000 0.497 330 I N 2.083 122.548 120.570 -0.175 0.000 2.269 330 I HA 0.038 4.208 4.170 -0.000 0.000 0.293 330 I C 1.017 176.819 176.117 -0.524 0.000 1.106 330 I CA -0.432 60.520 61.300 -0.581 0.000 1.248 330 I CB 0.595 37.859 38.000 -1.227 0.000 1.444 330 I HN 0.499 nan 8.210 nan 0.000 0.497 331 N N 6.661 125.312 118.700 -0.082 0.000 2.104 331 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 331 N C -0.835 174.702 175.510 0.046 0.000 1.024 331 N CA 1.467 54.627 53.050 0.183 0.000 0.853 331 N CB -1.051 37.554 38.487 0.198 0.000 1.008 331 N HN 0.406 nan 8.380 nan 0.000 0.424 332 P HA -0.075 nan 4.420 nan 0.000 0.221 332 P C 0.712 177.951 177.300 -0.100 0.000 1.145 332 P CA 1.150 64.215 63.100 -0.058 0.000 0.795 332 P CB -0.156 31.488 31.700 -0.093 0.000 0.775 333 N N -2.147 116.378 118.700 -0.292 0.000 2.188 333 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 333 N C 1.437 176.879 175.510 -0.113 0.000 1.018 333 N CA 0.729 53.585 53.050 -0.324 0.000 0.858 333 N CB -0.347 37.688 38.487 -0.754 0.000 0.989 333 N HN 0.143 nan 8.380 nan 0.000 0.426 334 Y N 0.759 121.098 120.300 0.065 0.000 2.133 334 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 334 Y C 2.120 178.113 175.900 0.154 0.000 1.134 334 Y CA 0.439 58.626 58.100 0.146 0.000 1.133 334 Y CB -0.875 37.669 38.460 0.140 0.000 0.987 334 Y HN 0.049 nan 8.280 nan 0.000 0.502 335 L N 0.185 121.579 121.223 0.284 0.000 2.021 335 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 335 L C 2.071 179.069 176.870 0.213 0.000 1.074 335 L CA 1.757 56.737 54.840 0.234 0.000 0.760 335 L CB -1.137 41.015 42.059 0.155 0.000 0.889 335 L HN 0.265 nan 8.230 nan 0.000 0.433 336 L N -1.071 120.230 121.223 0.130 0.000 2.083 336 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 336 L C 2.634 179.572 176.870 0.113 0.000 1.083 336 L CA 1.124 56.016 54.840 0.087 0.000 0.752 336 L CB -0.851 41.228 42.059 0.033 0.000 0.899 336 L HN 0.395 nan 8.230 nan 0.000 0.433 337 A N -0.261 122.660 122.820 0.169 0.000 1.908 337 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 337 A C 2.177 179.901 177.584 0.234 0.000 1.181 337 A CA 1.759 53.914 52.037 0.196 0.000 0.627 337 A CB -1.073 18.080 19.000 0.254 0.000 0.818 337 A HN 0.718 nan 8.150 nan 0.000 0.445 338 W N 0.745 122.098 121.300 0.088 0.000 2.379 338 W HA -0.158 4.502 4.660 -0.000 0.000 0.307 338 W C 1.944 178.475 176.519 0.021 0.000 1.200 338 W CA 1.717 59.103 57.345 0.069 0.000 1.297 338 W CB -0.205 29.320 29.460 0.107 0.000 1.140 338 W HN 0.290 nan 8.180 nan 0.000 0.507 339 K N 0.305 120.660 120.400 -0.074 0.000 2.074 339 K HA -0.325 3.995 4.320 -0.000 0.000 0.209 339 K C 2.156 178.608 176.600 -0.247 0.000 1.048 339 K CA 2.176 58.328 56.287 -0.224 0.000 0.926 339 K CB -0.636 31.830 32.500 -0.057 0.000 0.713 339 K HN 0.297 nan 8.250 nan 0.000 0.444 340 Q N 0.964 120.686 119.800 -0.129 0.000 2.135 340 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 340 Q C 1.951 177.831 176.000 -0.199 0.000 0.981 340 Q CA 1.413 57.147 55.803 -0.115 0.000 0.856 340 Q CB 0.077 28.801 28.738 -0.025 0.000 0.902 340 Q HN 0.094 nan 8.270 nan 0.000 0.425 341 V N 1.094 120.846 119.914 -0.268 0.000 2.295 341 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 341 V C 2.387 178.145 176.094 -0.560 0.000 1.049 341 V CA 1.718 63.780 62.300 -0.397 0.000 1.024 341 V CB -0.576 31.005 31.823 -0.403 0.000 0.648 341 V HN 0.425 nan 8.190 nan 0.000 0.447 342 L N -0.108 120.664 121.223 -0.751 0.000 2.017 342 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 342 L C 2.812 179.442 176.870 -0.399 0.000 1.073 342 L CA 1.709 56.147 54.840 -0.670 0.000 0.745 342 L CB -0.964 40.664 42.059 -0.718 0.000 0.894 342 L HN 0.384 nan 8.230 nan 0.000 0.432 343 A N 0.168 122.800 122.820 -0.313 0.000 1.873 343 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 343 A C 2.139 179.621 177.584 -0.171 0.000 1.193 343 A CA 2.065 53.982 52.037 -0.201 0.000 0.629 343 A CB -0.592 18.317 19.000 -0.152 0.000 0.826 343 A HN 0.504 nan 8.150 nan 0.000 0.447 344 E N -0.442 119.652 120.200 -0.176 0.000 2.150 344 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 344 E C 1.984 178.499 176.600 -0.140 0.000 0.985 344 E CA 0.851 57.172 56.400 -0.132 0.000 0.814 344 E CB -0.278 29.356 29.700 -0.110 0.000 0.752 344 E HN 0.634 nan 8.360 nan 0.000 0.466 345 L N 0.899 121.998 121.223 -0.208 0.000 2.046 345 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 345 L C 2.619 179.411 176.870 -0.129 0.000 1.077 345 L CA 1.313 56.044 54.840 -0.183 0.000 0.747 345 L CB -0.278 41.617 42.059 -0.274 0.000 0.896 345 L HN 0.129 nan 8.230 nan 0.000 0.432 346 Q N -0.211 119.500 119.800 -0.148 0.000 2.061 346 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 346 Q C 1.860 177.821 176.000 -0.065 0.000 0.984 346 Q CA 1.959 57.700 55.803 -0.104 0.000 0.846 346 Q CB -0.075 28.596 28.738 -0.113 0.000 0.902 346 Q HN 0.466 nan 8.270 nan 0.000 0.421 347 D N 0.187 120.547 120.400 -0.066 0.000 2.133 347 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 347 D C 1.783 178.070 176.300 -0.022 0.000 0.997 347 D CA 1.226 55.201 54.000 -0.041 0.000 0.840 347 D CB -0.215 40.560 40.800 -0.042 0.000 0.947 347 D HN 0.364 nan 8.370 nan 0.000 0.452 348 I N 0.601 121.159 120.570 -0.020 0.000 2.353 348 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 348 I C 1.313 177.446 176.117 0.025 0.000 1.119 348 I CA 0.222 61.527 61.300 0.009 0.000 1.417 348 I CB -0.449 37.564 38.000 0.021 0.000 1.078 348 I HN -0.070 nan 8.210 nan 0.000 0.421 349 E N 2.415 122.621 120.200 0.011 0.000 2.653 349 E HA -0.198 4.152 4.350 -0.000 0.000 0.264 349 E C 0.326 176.947 176.600 0.035 0.000 0.949 349 E CA 0.374 56.789 56.400 0.024 0.000 0.953 349 E CB 0.329 30.029 29.700 -0.001 0.000 0.925 349 E HN 0.298 nan 8.360 nan 0.000 0.475 350 N N 2.077 120.811 118.700 0.058 0.000 2.453 350 N HA -0.341 4.399 4.740 -0.000 0.000 0.177 350 N C 0.227 175.769 175.510 0.053 0.000 0.529 350 N CA 1.936 55.021 53.050 0.058 0.000 1.553 350 N CB -1.060 37.449 38.487 0.037 0.000 1.408 350 N HN 0.809 nan 8.380 nan 0.000 0.400 351 E N -0.754 119.465 120.200 0.033 0.000 3.440 351 E HA -0.265 4.085 4.350 -0.000 0.000 0.328 351 E C 0.796 177.410 176.600 0.023 0.000 1.514 351 E CA 2.338 58.752 56.400 0.024 0.000 1.926 351 E CB -1.045 28.670 29.700 0.025 0.000 1.874 351 E HN 0.689 nan 8.360 nan 0.000 0.471 352 E N -1.205 119.005 120.200 0.016 0.000 3.844 352 E HA 0.295 4.645 4.350 -0.000 0.000 0.201 352 E C -0.544 176.051 176.600 -0.009 0.000 1.278 352 E CA 0.112 56.515 56.400 0.004 0.000 1.565 352 E CB 0.475 30.174 29.700 -0.002 0.000 1.543 352 E HN 0.120 nan 8.360 nan 0.000 0.584 353 K N 1.360 121.755 120.400 -0.008 0.000 2.266 353 K HA 0.317 4.636 4.320 -0.000 0.000 0.274 353 K C -0.863 175.739 176.600 0.004 0.000 1.090 353 K CA -0.479 55.798 56.287 -0.017 0.000 0.925 353 K CB 1.135 33.624 32.500 -0.017 0.000 1.225 353 K HN 0.041 nan 8.250 nan 0.000 0.458 354 I N 6.194 126.771 120.570 0.012 0.000 2.471 354 I HA 0.059 4.228 4.170 -0.000 0.000 0.286 354 I C -1.564 174.583 176.117 0.050 0.000 1.079 354 I CA -1.980 59.354 61.300 0.058 0.000 1.398 354 I CB 0.306 38.389 38.000 0.138 0.000 1.403 354 I HN 0.440 nan 8.210 nan 0.000 0.530 355 P HA 0.135 nan 4.420 nan 0.000 0.272 355 P C -0.755 176.587 177.300 0.069 0.000 1.230 355 P CA -0.570 62.559 63.100 0.048 0.000 0.788 355 P CB 0.617 32.343 31.700 0.043 0.000 0.949 356 K N 0.161 120.597 120.400 0.060 0.000 2.237 356 K HA 0.144 4.464 4.320 -0.000 0.000 0.270 356 K C 1.256 177.901 176.600 0.075 0.000 1.015 356 K CA 0.253 56.583 56.287 0.072 0.000 0.949 356 K CB -0.034 32.499 32.500 0.055 0.000 0.976 356 K HN 0.629 nan 8.250 nan 0.000 0.472 357 T N 1.473 116.083 114.554 0.094 0.000 12.596 357 T HA -0.404 3.946 4.350 -0.000 0.000 0.419 357 T C -0.304 174.453 174.700 0.095 0.000 1.441 357 T CA 2.531 64.691 62.100 0.100 0.000 2.379 357 T CB -1.019 67.896 68.868 0.077 0.000 2.842 357 T HN 0.982 nan 8.240 nan 0.000 0.775 358 K N 1.335 121.777 120.400 0.071 0.000 5.986 358 K HA -0.109 4.211 4.320 -0.000 0.000 0.697 358 K C -1.114 175.522 176.600 0.060 0.000 2.469 358 K CA 0.794 57.115 56.287 0.057 0.000 1.880 358 K CB -1.074 31.456 32.500 0.049 0.000 2.721 358 K HN 0.801 nan 8.250 nan 0.000 0.159 359 N N 5.504 124.233 118.700 0.049 0.000 2.479 359 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 359 N C -0.122 175.420 175.510 0.053 0.000 1.075 359 N CA -0.412 52.674 53.050 0.060 0.000 0.967 359 N CB 0.942 39.452 38.487 0.038 0.000 1.137 359 N HN 0.363 nan 8.380 nan 0.000 0.472 360 M N 0.742 120.399 119.600 0.095 0.000 2.478 360 M HA 0.292 4.772 4.480 -0.000 0.000 0.327 360 M C 0.522 176.853 176.300 0.053 0.000 1.187 360 M CA -0.756 54.596 55.300 0.086 0.000 1.022 360 M CB 1.930 34.613 32.600 0.139 0.000 1.629 360 M HN 0.310 nan 8.290 nan 0.000 0.461 361 R N 1.910 122.425 120.500 0.026 0.000 2.458 361 R HA 0.005 4.345 4.340 -0.000 0.000 0.303 361 R C -0.342 175.953 176.300 -0.009 0.000 1.013 361 R CA 0.385 56.477 56.100 -0.012 0.000 1.026 361 R CB 0.398 30.694 30.300 -0.007 0.000 0.948 361 R HN 0.497 nan 8.270 nan 0.000 0.417 362 K N 4.085 124.396 120.400 -0.148 0.000 2.408 362 K HA -0.018 4.302 4.320 -0.000 0.000 0.231 362 K C 0.527 177.111 176.600 -0.027 0.000 1.261 362 K CA 0.190 56.323 56.287 -0.258 0.000 1.193 362 K CB -0.385 31.794 32.500 -0.536 0.000 1.431 362 K HN 0.658 nan 8.250 nan 0.000 0.243 363 T N -3.009 111.596 114.554 0.085 0.000 2.732 363 T HA -0.015 4.335 4.350 -0.000 0.000 0.287 363 T C 1.598 176.372 174.700 0.124 0.000 0.993 363 T CA -0.282 61.867 62.100 0.082 0.000 0.966 363 T CB 1.520 70.433 68.868 0.075 0.000 1.047 363 T HN 0.204 nan 8.240 nan 0.000 0.527 364 S N 0.394 116.147 115.700 0.088 0.000 2.356 364 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 364 S C 2.067 176.753 174.600 0.143 0.000 1.032 364 S CA 1.856 60.114 58.200 0.097 0.000 1.005 364 S CB -0.840 62.386 63.200 0.043 0.000 0.867 364 S HN 0.792 nan 8.310 nan 0.000 0.449 365 Q N 1.170 121.037 119.800 0.112 0.000 2.084 365 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 365 Q C 2.263 178.404 176.000 0.236 0.000 0.978 365 Q CA 1.564 57.443 55.803 0.127 0.000 0.844 365 Q CB -0.517 28.265 28.738 0.073 0.000 0.898 365 Q HN 0.489 nan 8.270 nan 0.000 0.426 366 L N 0.297 121.658 121.223 0.231 0.000 2.072 366 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 366 L C 2.231 179.247 176.870 0.242 0.000 1.079 366 L CA 1.187 56.164 54.840 0.230 0.000 0.752 366 L CB -0.435 41.840 42.059 0.360 0.000 0.906 366 L HN 0.217 nan 8.230 nan 0.000 0.436 367 K N -0.566 120.064 120.400 0.383 0.000 2.044 367 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 367 K C 1.921 178.639 176.600 0.198 0.000 1.049 367 K CA 2.202 58.688 56.287 0.333 0.000 0.927 367 K CB -0.374 32.283 32.500 0.262 0.000 0.713 367 K HN 0.296 nan 8.250 nan 0.000 0.443 368 W N 1.236 122.557 121.300 0.036 0.000 2.353 368 W HA -0.237 4.423 4.660 -0.000 0.000 0.319 368 W C 2.231 178.723 176.519 -0.046 0.000 1.207 368 W CA 2.298 59.634 57.345 -0.016 0.000 1.291 368 W CB -0.466 28.965 29.460 -0.049 0.000 1.159 368 W HN 0.081 nan 8.180 nan 0.000 0.478 369 A N 0.306 123.160 122.820 0.056 0.000 1.902 369 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 369 A C 1.897 179.292 177.584 -0.315 0.000 1.181 369 A CA 1.606 53.485 52.037 -0.264 0.000 0.623 369 A CB -1.119 17.962 19.000 0.134 0.000 0.818 369 A HN 0.369 nan 8.150 nan 0.000 0.443 370 L N 0.015 121.107 121.223 -0.218 0.000 2.713 370 L HA 0.167 4.507 4.340 -0.000 0.000 0.245 370 L C 1.338 178.087 176.870 -0.201 0.000 1.169 370 L CA 0.219 54.905 54.840 -0.256 0.000 0.962 370 L CB -0.880 40.913 42.059 -0.443 0.000 1.161 370 L HN 0.553 nan 8.230 nan 0.000 0.427 371 G N 1.124 109.768 108.800 -0.260 0.000 2.371 371 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.299 371 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.299 371 G C 0.619 175.465 174.900 -0.089 0.000 1.014 371 G CA 0.580 45.550 45.100 -0.218 0.000 1.097 371 G HN 0.439 nan 8.290 nan 0.000 0.512 372 E N -0.158 120.027 120.200 -0.026 0.000 2.460 372 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 372 E C 2.244 178.878 176.600 0.057 0.000 1.011 372 E CA 0.891 57.330 56.400 0.065 0.000 0.912 372 E CB -0.069 29.740 29.700 0.181 0.000 0.953 372 E HN 0.787 nan 8.360 nan 0.000 0.494 373 N N -0.316 118.405 118.700 0.035 0.000 2.424 373 N HA -0.036 4.704 4.740 -0.000 0.000 0.178 373 N C 1.285 176.806 175.510 0.018 0.000 1.060 373 N CA 0.245 53.321 53.050 0.044 0.000 0.901 373 N CB 0.012 38.545 38.487 0.076 0.000 0.979 373 N HN 0.184 nan 8.380 nan 0.000 0.451 374 M N 1.275 120.868 119.600 -0.012 0.000 2.682 374 M HA 0.136 4.615 4.480 -0.000 0.000 0.235 374 M C 0.506 176.806 176.300 -0.001 0.000 1.114 374 M CA -0.101 55.189 55.300 -0.017 0.000 1.053 374 M CB 0.043 32.615 32.600 -0.048 0.000 1.599 374 M HN 0.086 nan 8.290 nan 0.000 0.520 375 A N 1.214 124.044 122.820 0.015 0.000 2.492 375 A HA 0.184 4.504 4.320 -0.000 0.000 0.254 375 A C -1.538 176.058 177.584 0.019 0.000 1.091 375 A CA -1.170 50.882 52.037 0.025 0.000 0.768 375 A CB -0.269 18.756 19.000 0.042 0.000 1.028 375 A HN 0.163 nan 8.150 nan 0.000 0.498 376 P HA -0.186 nan 4.420 nan 0.000 0.218 376 P C 0.751 178.055 177.300 0.007 0.000 1.146 376 P CA 1.487 64.592 63.100 0.008 0.000 0.813 376 P CB 0.121 31.824 31.700 0.005 0.000 0.778 377 E N -0.655 119.552 120.200 0.011 0.000 2.396 377 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 377 E C 0.255 176.861 176.600 0.011 0.000 1.023 377 E CA 0.986 57.391 56.400 0.009 0.000 0.857 377 E CB -0.420 29.287 29.700 0.011 0.000 0.775 377 E HN 0.364 nan 8.360 nan 0.000 0.525 378 K N 0.407 120.816 120.400 0.015 0.000 2.358 378 K HA 0.565 4.885 4.320 -0.000 0.000 0.260 378 K C -1.050 175.561 176.600 0.019 0.000 0.956 378 K CA -0.541 55.757 56.287 0.019 0.000 0.834 378 K CB 2.619 35.134 32.500 0.025 0.000 1.102 378 K HN -0.127 nan 8.250 nan 0.000 0.431 379 V N 1.268 121.194 119.914 0.021 0.000 2.488 379 V HA -0.095 4.025 4.120 -0.000 0.000 0.313 379 V C -1.628 174.484 176.094 0.030 0.000 1.888 379 V CA -0.585 61.732 62.300 0.028 0.000 0.832 379 V CB 1.300 33.139 31.823 0.027 0.000 1.231 379 V HN 0.961 nan 8.190 nan 0.000 0.285 380 D N -0.253 120.176 120.400 0.048 0.000 3.237 380 D HA 0.330 4.970 4.640 -0.000 0.000 0.227 380 D C 0.736 177.088 176.300 0.086 0.000 1.378 380 D CA 0.336 54.375 54.000 0.065 0.000 1.066 380 D CB 0.261 41.118 40.800 0.095 0.000 1.237 380 D HN 0.488 nan 8.370 nan 0.000 0.629 381 F N 1.450 121.402 119.950 0.004 0.000 2.346 381 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 381 F C 2.130 177.932 175.800 0.003 0.000 1.070 381 F CA 1.187 59.189 58.000 0.003 0.000 1.407 381 F CB 0.412 39.414 39.000 0.003 0.000 1.072 381 F HN 0.125 nan 8.300 nan 0.000 0.543 382 E N 0.320 120.656 120.200 0.227 0.000 2.472 382 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 382 E C 0.748 177.400 176.600 0.086 0.000 1.046 382 E CA 0.512 56.998 56.400 0.144 0.000 0.871 382 E CB -0.431 29.323 29.700 0.091 0.000 0.806 382 E HN 0.328 nan 8.360 nan 0.000 0.533 383 D N -0.242 120.188 120.400 0.049 0.000 2.494 383 D HA -0.042 4.598 4.640 -0.000 0.000 0.249 383 D C -0.708 175.583 176.300 -0.015 0.000 1.223 383 D CA 0.051 54.051 54.000 0.000 0.000 0.865 383 D CB -0.749 40.031 40.800 -0.034 0.000 0.974 383 D HN 0.049 nan 8.370 nan 0.000 0.491 384 C N 2.166 121.485 119.300 0.032 0.000 3.246 384 C HA 0.170 4.630 4.460 -0.000 0.000 0.204 384 C C -0.098 174.926 174.990 0.057 0.000 1.879 384 C CA -1.119 57.920 59.018 0.035 0.000 1.318 384 C CB -0.459 27.316 27.740 0.058 0.000 2.288 384 C HN 0.148 nan 8.230 nan 0.000 0.530 385 K N 0.204 120.627 120.400 0.039 0.000 2.299 385 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 385 K C -1.487 175.127 176.600 0.023 0.000 1.075 385 K CA 0.071 56.379 56.287 0.035 0.000 0.936 385 K CB 0.613 33.131 32.500 0.031 0.000 1.228 385 K HN 0.411 nan 8.250 nan 0.000 0.454 386 D N 3.167 123.582 120.400 0.024 0.000 2.363 386 D HA 0.134 4.774 4.640 -0.000 0.000 0.258 386 D C 0.897 177.206 176.300 0.016 0.000 1.259 386 D CA -0.693 53.317 54.000 0.017 0.000 0.921 386 D CB 1.343 42.153 40.800 0.016 0.000 1.201 386 D HN 0.066 nan 8.370 nan 0.000 0.524 387 V N 0.814 120.736 119.914 0.013 0.000 2.271 387 V HA -0.161 3.959 4.120 -0.000 0.000 0.221 387 V C 1.469 177.569 176.094 0.010 0.000 0.991 387 V CA 1.469 63.776 62.300 0.011 0.000 1.008 387 V CB -0.657 31.172 31.823 0.009 0.000 0.653 387 V HN 0.643 nan 8.190 nan 0.000 0.473 398 P HA 0.146 nan 4.420 nan 0.000 0.278 398 P C -0.969 176.331 177.300 0.000 0.000 1.502 398 P CA -0.223 62.877 63.100 0.001 0.000 1.114 398 P CB 0.033 31.732 31.700 -0.001 0.000 1.541 399 K N 0.033 120.433 120.400 -0.000 0.000 6.865 399 K HA -0.078 4.242 4.320 -0.000 0.000 0.761 399 K C -2.883 173.715 176.600 -0.004 0.000 2.274 399 K CA -0.269 56.018 56.287 0.000 0.000 1.700 399 K CB -2.274 30.230 32.500 0.006 0.000 1.937 399 K HN 0.157 nan 8.250 nan 0.000 0.307 400 P HA 0.282 nan 4.420 nan 0.000 0.279 400 P C -0.816 176.473 177.300 -0.017 0.000 1.239 400 P CA -0.295 62.795 63.100 -0.018 0.000 0.789 400 P CB 1.041 32.729 31.700 -0.019 0.000 0.933 401 R N 0.913 121.396 120.500 -0.028 0.000 2.750 401 R HA 0.466 4.806 4.340 -0.000 0.000 0.281 401 R C 0.068 176.335 176.300 -0.055 0.000 0.972 401 R CA -0.682 55.402 56.100 -0.027 0.000 0.912 401 R CB 1.953 32.247 30.300 -0.010 0.000 1.187 401 R HN 0.583 nan 8.270 nan 0.000 0.464 402 S N 1.122 116.787 115.700 -0.059 0.000 2.632 402 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 402 S C 0.310 174.839 174.600 -0.118 0.000 1.260 402 S CA -0.873 57.276 58.200 -0.085 0.000 1.010 402 S CB 1.063 64.217 63.200 -0.076 0.000 0.965 402 S HN 0.447 nan 8.310 nan 0.000 0.534 403 L N 1.563 122.693 121.223 -0.155 0.000 2.483 403 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 403 L C 0.141 176.893 176.870 -0.196 0.000 1.213 403 L CA 0.650 55.360 54.840 -0.218 0.000 0.843 403 L CB -0.075 41.844 42.059 -0.233 0.000 1.107 403 L HN 1.005 nan 8.230 nan 0.000 0.487 404 A N 2.475 125.135 122.820 -0.268 0.000 2.413 404 A HA 0.565 4.885 4.320 -0.000 0.000 0.307 404 A C 0.768 178.212 177.584 -0.233 0.000 1.087 404 A CA 0.062 51.989 52.037 -0.183 0.000 0.750 404 A CB 1.252 20.248 19.000 -0.006 0.000 1.296 404 A HN 0.919 nan 8.150 nan 0.000 0.423 405 S N 0.870 116.537 115.700 -0.054 0.000 2.419 405 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 405 S C 1.698 176.311 174.600 0.022 0.000 1.019 405 S CA 1.520 59.713 58.200 -0.011 0.000 0.982 405 S CB -0.741 62.501 63.200 0.069 0.000 0.789 405 S HN 1.042 nan 8.310 nan 0.000 0.490 406 W N 1.886 123.212 121.300 0.044 0.000 2.338 406 W HA -0.137 4.523 4.660 -0.000 0.000 0.304 406 W C 1.738 178.283 176.519 0.044 0.000 1.212 406 W CA 0.655 58.017 57.345 0.028 0.000 1.264 406 W CB -0.981 28.453 29.460 -0.042 0.000 1.142 406 W HN 0.330 nan 8.180 nan 0.000 0.512 407 I N 2.364 122.457 120.570 -0.795 0.000 2.361 407 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 407 I C 2.805 178.875 176.117 -0.077 0.000 1.133 407 I CA 2.409 63.310 61.300 -0.665 0.000 1.413 407 I CB -0.837 36.515 38.000 -1.081 0.000 1.073 407 I HN 0.112 nan 8.210 nan 0.000 0.424 408 Q N 0.107 119.865 119.800 -0.071 0.000 2.079 408 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 408 Q C 2.216 178.359 176.000 0.239 0.000 0.974 408 Q CA 2.259 58.136 55.803 0.123 0.000 0.840 408 Q CB -0.330 28.462 28.738 0.091 0.000 0.898 408 Q HN 0.536 nan 8.270 nan 0.000 0.430 409 S N 0.873 116.697 115.700 0.206 0.000 2.365 409 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 409 S C 1.666 176.436 174.600 0.284 0.000 1.039 409 S CA 1.328 59.665 58.200 0.229 0.000 1.033 409 S CB -0.439 62.899 63.200 0.229 0.000 0.887 409 S HN 0.433 nan 8.310 nan 0.000 0.447 410 E N 0.498 120.923 120.200 0.376 0.000 2.065 410 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 410 E C 1.788 178.672 176.600 0.472 0.000 1.016 410 E CA 1.197 57.897 56.400 0.501 0.000 0.818 410 E CB -0.448 29.656 29.700 0.674 0.000 0.749 410 E HN 0.561 nan 8.360 nan 0.000 0.453 411 F N 2.349 122.404 119.950 0.175 0.000 2.146 411 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 411 F C 1.962 177.757 175.800 -0.008 0.000 1.096 411 F CA 1.128 59.031 58.000 -0.162 0.000 1.275 411 F CB -0.250 38.743 39.000 -0.013 0.000 1.008 411 F HN -0.044 nan 8.300 nan 0.000 0.480 412 N N 0.997 119.779 118.700 0.136 0.000 2.037 412 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 412 N C 1.749 177.239 175.510 -0.034 0.000 1.034 412 N CA 1.822 54.896 53.050 0.040 0.000 0.861 412 N CB -0.539 38.022 38.487 0.123 0.000 1.039 412 N HN 0.320 nan 8.380 nan 0.000 0.427 413 K N 0.818 121.252 120.400 0.057 0.000 2.209 413 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 413 K C 1.902 178.503 176.600 0.000 0.000 1.048 413 K CA 0.850 57.175 56.287 0.063 0.000 0.940 413 K CB -0.202 32.391 32.500 0.155 0.000 0.729 413 K HN 0.179 nan 8.250 nan 0.000 0.451 414 A N 0.938 123.741 122.820 -0.028 0.000 2.015 414 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 414 A C 2.246 179.667 177.584 -0.271 0.000 1.163 414 A CA 1.109 53.089 52.037 -0.096 0.000 0.646 414 A CB -0.625 18.314 19.000 -0.101 0.000 0.806 414 A HN 0.372 nan 8.150 nan 0.000 0.448 415 C N 0.308 119.398 119.300 -0.350 0.000 2.626 415 C HA 0.165 4.625 4.460 -0.000 0.000 0.266 415 C C 0.973 175.870 174.990 -0.154 0.000 1.317 415 C CA -0.633 58.208 59.018 -0.295 0.000 1.716 415 C CB -1.450 26.087 27.740 -0.338 0.000 1.819 415 C HN 0.527 nan 8.230 nan 0.000 0.578 416 E N 0.465 120.597 120.200 -0.114 0.000 2.373 416 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 416 E C -0.470 176.109 176.600 -0.035 0.000 1.073 416 E CA -0.164 56.203 56.400 -0.054 0.000 0.894 416 E CB 0.706 30.392 29.700 -0.023 0.000 1.008 416 E HN 0.389 nan 8.360 nan 0.000 0.420 417 L N 1.454 122.677 121.223 0.001 0.000 2.395 417 L HA 0.203 4.543 4.340 -0.000 0.000 0.269 417 L C 0.513 177.431 176.870 0.079 0.000 1.133 417 L CA 0.120 54.987 54.840 0.045 0.000 0.812 417 L CB 1.224 43.305 42.059 0.036 0.000 1.125 417 L HN 0.488 nan 8.230 nan 0.000 0.452 418 T N -0.176 114.470 114.554 0.154 0.000 2.950 418 T HA 0.188 4.538 4.350 -0.000 0.000 0.288 418 T C -0.159 174.652 174.700 0.186 0.000 1.035 418 T CA -0.513 61.693 62.100 0.176 0.000 1.028 418 T CB 1.154 70.195 68.868 0.288 0.000 1.109 418 T HN 0.454 nan 8.240 nan 0.000 0.514 419 D N 1.514 121.989 120.400 0.125 0.000 2.676 419 D HA 0.363 5.003 4.640 -0.000 0.000 0.239 419 D C -0.340 175.965 176.300 0.009 0.000 1.213 419 D CA 0.330 54.385 54.000 0.091 0.000 0.835 419 D CB 0.088 40.916 40.800 0.047 0.000 1.009 419 D HN 0.191 nan 8.370 nan 0.000 0.479 420 S N -1.133 114.520 115.700 -0.078 0.000 2.565 420 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 420 S C -0.982 173.030 174.600 -0.979 0.000 1.153 420 S CA -0.663 57.253 58.200 -0.472 0.000 0.835 420 S CB 2.271 65.108 63.200 -0.604 0.000 1.122 420 S HN -0.039 nan 8.310 nan 0.000 0.462 421 S N 0.137 115.188 115.700 -1.081 0.000 2.472 421 S HA 0.575 5.045 4.470 -0.000 0.000 0.303 421 S C -0.826 173.293 174.600 -0.803 0.000 1.099 421 S CA -0.459 57.151 58.200 -0.983 0.000 1.077 421 S CB 0.393 63.235 63.200 -0.596 0.000 1.031 421 S HN 0.732 nan 8.310 nan 0.000 0.487 422 W N 4.536 125.715 121.300 -0.201 0.000 2.998 422 W HA 0.443 5.103 4.660 0.000 0.000 0.336 422 W C 0.243 176.738 176.519 -0.040 0.000 1.112 422 W CA -0.526 56.756 57.345 -0.105 0.000 1.682 422 W CB 0.308 29.713 29.460 -0.092 0.000 1.065 422 W HN 0.562 nan 8.180 nan 0.000 0.570 423 I N -2.269 118.368 120.570 0.112 0.000 2.752 423 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 423 I C -0.246 175.901 176.117 0.051 0.000 1.219 423 I CA -1.402 59.959 61.300 0.102 0.000 1.030 423 I CB 1.886 39.960 38.000 0.123 0.000 1.259 423 I HN -0.349 nan 8.210 nan 0.000 0.423 424 E N 2.313 122.542 120.200 0.049 0.000 2.428 424 E HA 0.167 4.517 4.350 -0.000 0.000 0.257 424 E C 0.390 177.014 176.600 0.040 0.000 1.197 424 E CA -0.004 56.416 56.400 0.033 0.000 0.974 424 E CB 0.730 30.450 29.700 0.033 0.000 0.976 424 E HN 0.689 nan 8.360 nan 0.000 0.463 425 L N 1.581 122.820 121.223 0.027 0.000 2.456 425 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 425 L C 0.202 177.092 176.870 0.034 0.000 1.148 425 L CA 1.165 56.020 54.840 0.025 0.000 0.825 425 L CB -0.603 41.459 42.059 0.005 0.000 0.937 425 L HN 0.550 nan 8.230 nan 0.000 0.450 426 D N -2.373 118.050 120.400 0.039 0.000 2.876 426 D HA 0.178 4.818 4.640 -0.000 0.000 0.197 426 D C 0.004 176.338 176.300 0.057 0.000 1.304 426 D CA -0.566 53.461 54.000 0.044 0.000 1.152 426 D CB 0.010 40.829 40.800 0.031 0.000 1.169 426 D HN -0.151 nan 8.370 nan 0.000 0.567 427 E N -0.434 119.796 120.200 0.050 0.000 3.105 427 E HA 0.387 4.737 4.350 -0.000 0.000 0.219 427 E C -0.471 176.157 176.600 0.047 0.000 1.064 427 E CA -0.168 56.265 56.400 0.055 0.000 1.342 427 E CB 0.268 30.000 29.700 0.053 0.000 1.295 427 E HN 0.265 nan 8.360 nan 0.000 0.438 439 A N 0.700 123.546 122.820 0.044 0.000 2.251 439 A HA 0.263 4.582 4.320 -0.000 0.000 0.209 439 A C 2.027 179.643 177.584 0.053 0.000 1.187 439 A CA 1.158 53.230 52.037 0.058 0.000 0.823 439 A CB -0.480 18.549 19.000 0.049 0.000 0.846 439 A HN 0.538 nan 8.150 nan 0.000 0.486 440 S N -0.167 115.555 115.700 0.038 0.000 2.447 440 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 440 S C 1.969 176.584 174.600 0.025 0.000 1.006 440 S CA 1.510 59.726 58.200 0.028 0.000 0.957 440 S CB -0.594 62.616 63.200 0.017 0.000 0.773 440 S HN 0.722 nan 8.310 nan 0.000 0.507 441 M N 0.831 120.452 119.600 0.035 0.000 2.117 441 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 441 M C 2.006 178.356 176.300 0.083 0.000 1.065 441 M CA 1.648 56.964 55.300 0.027 0.000 1.114 441 M CB -0.190 32.453 32.600 0.071 0.000 1.361 441 M HN 0.158 nan 8.290 nan 0.000 0.408 442 R N 0.106 120.696 120.500 0.149 0.000 2.073 442 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 442 R C 2.535 178.923 176.300 0.146 0.000 1.134 442 R CA 2.009 58.230 56.100 0.203 0.000 0.952 442 R CB -0.790 29.615 30.300 0.176 0.000 0.850 442 R HN 0.495 nan 8.270 nan 0.000 0.433 443 R N 1.206 121.763 120.500 0.095 0.000 2.136 443 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 443 R C 1.463 177.832 176.300 0.115 0.000 1.131 443 R CA 2.378 58.540 56.100 0.104 0.000 0.937 443 R CB -0.542 29.796 30.300 0.063 0.000 0.863 443 R HN 0.225 nan 8.270 nan 0.000 0.435 444 N N -0.084 118.626 118.700 0.017 0.000 2.069 444 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 444 N C 1.778 177.207 175.510 -0.136 0.000 1.031 444 N CA 1.744 54.750 53.050 -0.073 0.000 0.852 444 N CB -0.796 37.594 38.487 -0.160 0.000 1.018 444 N HN 0.396 nan 8.380 nan 0.000 0.423 445 Y N -0.097 120.068 120.300 -0.225 0.000 2.097 445 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 445 Y C 2.310 177.896 175.900 -0.524 0.000 1.152 445 Y CA 1.296 59.052 58.100 -0.574 0.000 1.136 445 Y CB -0.438 37.348 38.460 -1.124 0.000 0.975 445 Y HN 0.014 nan 8.280 nan 0.000 0.498 446 F N 0.665 120.481 119.950 -0.222 0.000 2.069 446 F HA -0.274 4.252 4.527 -0.000 0.000 0.298 446 F C 2.335 178.145 175.800 0.016 0.000 1.113 446 F CA 2.246 60.242 58.000 -0.007 0.000 1.214 446 F CB -0.889 38.162 39.000 0.084 0.000 0.978 446 F HN -0.122 nan 8.300 nan 0.000 0.474 447 T N 0.728 115.313 114.554 0.052 0.000 2.803 447 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 447 T C 2.131 176.780 174.700 -0.084 0.000 1.052 447 T CA 1.261 63.338 62.100 -0.038 0.000 1.136 447 T CB -0.839 68.070 68.868 0.069 0.000 0.864 447 T HN 0.412 nan 8.240 nan 0.000 0.467 448 A N 0.980 123.750 122.820 -0.084 0.000 2.015 448 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 448 A C 2.099 179.639 177.584 -0.073 0.000 1.163 448 A CA 1.440 53.434 52.037 -0.072 0.000 0.646 448 A CB -0.314 18.634 19.000 -0.087 0.000 0.806 448 A HN 0.434 nan 8.150 nan 0.000 0.448 449 E N -1.758 118.376 120.200 -0.109 0.000 2.474 449 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 449 E C 1.003 177.520 176.600 -0.140 0.000 1.039 449 E CA 0.413 56.769 56.400 -0.074 0.000 0.881 449 E CB 0.496 30.219 29.700 0.038 0.000 0.970 449 E HN 0.175 nan 8.360 nan 0.000 0.486 450 V N -0.554 119.236 119.914 -0.208 0.000 3.408 450 V HA -0.029 4.091 4.120 -0.000 0.000 0.263 450 V C 1.671 177.742 176.094 -0.039 0.000 1.503 450 V CA 0.941 63.107 62.300 -0.223 0.000 1.046 450 V CB 0.645 32.119 31.823 -0.583 0.000 0.851 450 V HN 0.356 nan 8.190 nan 0.000 0.435 451 S N -0.193 115.535 115.700 0.047 0.000 2.469 451 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 451 S C 1.357 176.101 174.600 0.240 0.000 0.998 451 S CA 1.631 59.923 58.200 0.154 0.000 0.957 451 S CB -0.398 62.901 63.200 0.164 0.000 0.764 451 S HN 0.738 nan 8.310 nan 0.000 0.514 452 H N -0.619 118.502 119.070 0.085 0.000 2.594 452 H HA 0.439 4.995 4.556 -0.000 0.000 0.279 452 H C 0.262 175.673 175.328 0.139 0.000 1.042 452 H CA -1.037 55.099 56.048 0.146 0.000 1.177 452 H CB -0.261 29.530 29.762 0.048 0.000 1.524 452 H HN 0.410 nan 8.280 nan 0.000 0.537 453 C N 1.098 120.485 119.300 0.146 0.000 2.593 453 C HA 0.133 4.593 4.460 -0.000 0.000 0.409 453 C C 2.296 177.202 174.990 -0.140 0.000 1.304 453 C CA -0.283 58.733 59.018 -0.005 0.000 2.007 453 C CB 0.116 27.820 27.740 -0.061 0.000 2.614 453 C HN 0.699 nan 8.230 nan 0.000 0.585 454 R N 3.497 123.863 120.500 -0.224 0.000 2.127 454 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 454 R C 2.056 177.895 176.300 -0.768 0.000 1.134 454 R CA 2.004 57.799 56.100 -0.508 0.000 0.975 454 R CB -0.290 29.755 30.300 -0.425 0.000 0.865 454 R HN 0.900 nan 8.270 nan 0.000 0.447 455 A N -0.117 122.462 122.820 -0.401 0.000 1.908 455 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 455 A C 2.137 179.622 177.584 -0.166 0.000 1.181 455 A CA 2.138 54.073 52.037 -0.171 0.000 0.627 455 A CB -0.965 18.022 19.000 -0.022 0.000 0.818 455 A HN 0.476 nan 8.150 nan 0.000 0.445 456 T N -0.560 113.875 114.554 -0.199 0.000 2.788 456 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 456 T C 1.836 176.331 174.700 -0.343 0.000 1.044 456 T CA 1.434 63.449 62.100 -0.141 0.000 1.139 456 T CB -0.247 68.610 68.868 -0.018 0.000 0.867 456 T HN 0.731 nan 8.240 nan 0.000 0.454 457 E N 0.023 119.698 120.200 -0.875 0.000 2.058 457 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 457 E C 1.832 178.079 176.600 -0.587 0.000 0.997 457 E CA 1.247 56.824 56.400 -1.372 0.000 0.801 457 E CB -0.201 28.303 29.700 -1.993 0.000 0.746 457 E HN 0.512 nan 8.360 nan 0.000 0.450 458 Y N 0.808 120.892 120.300 -0.359 0.000 2.151 458 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 458 Y C 2.339 178.203 175.900 -0.060 0.000 1.166 458 Y CA 0.937 58.952 58.100 -0.143 0.000 1.163 458 Y CB -0.760 37.700 38.460 -0.000 0.000 0.974 458 Y HN 0.146 nan 8.280 nan 0.000 0.511 459 I N -0.923 119.706 120.570 0.100 0.000 2.127 459 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 459 I C 2.274 178.446 176.117 0.091 0.000 1.075 459 I CA 1.377 62.740 61.300 0.104 0.000 1.334 459 I CB -0.274 37.782 38.000 0.093 0.000 1.040 459 I HN 0.171 nan 8.210 nan 0.000 0.405 460 M N 0.041 119.670 119.600 0.047 0.000 2.132 460 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 460 M C 2.250 178.593 176.300 0.073 0.000 1.065 460 M CA 1.542 56.918 55.300 0.127 0.000 1.122 460 M CB -1.264 31.437 32.600 0.168 0.000 1.365 460 M HN 0.157 nan 8.290 nan 0.000 0.411 461 K N 0.191 120.502 120.400 -0.148 0.000 2.044 461 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 461 K C 1.992 178.423 176.600 -0.281 0.000 1.049 461 K CA 1.834 57.889 56.287 -0.387 0.000 0.927 461 K CB -0.424 31.580 32.500 -0.827 0.000 0.713 461 K HN 0.395 nan 8.250 nan 0.000 0.443 462 G N 0.075 108.856 108.800 -0.031 0.000 2.408 462 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 462 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 462 G C 1.455 176.441 174.900 0.144 0.000 1.150 462 G CA 0.751 45.976 45.100 0.208 0.000 0.776 462 G HN 0.203 nan 8.290 nan 0.000 0.542 463 V N -0.082 119.921 119.914 0.149 0.000 2.261 463 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 463 V C 2.362 178.528 176.094 0.120 0.000 1.047 463 V CA 1.525 63.905 62.300 0.133 0.000 1.015 463 V CB -0.777 31.134 31.823 0.147 0.000 0.642 463 V HN 0.363 nan 8.190 nan 0.000 0.446 464 Y N 0.348 120.648 120.300 0.001 0.000 2.097 464 Y HA -0.238 4.311 4.550 -0.000 0.000 0.282 464 Y C 2.346 178.231 175.900 -0.025 0.000 1.152 464 Y CA 2.321 60.418 58.100 -0.004 0.000 1.136 464 Y CB -0.607 37.855 38.460 0.003 0.000 0.975 464 Y HN 0.387 nan 8.280 nan 0.000 0.498 465 I N -1.439 119.203 120.570 0.119 0.000 2.617 465 I HA -0.106 4.064 4.170 -0.000 0.000 0.256 465 I C 1.819 177.928 176.117 -0.012 0.000 1.167 465 I CA 1.391 62.705 61.300 0.023 0.000 1.469 465 I CB -0.469 37.500 38.000 -0.051 0.000 1.098 465 I HN 0.049 nan 8.210 nan 0.000 0.436 466 N N 1.039 119.747 118.700 0.014 0.000 2.135 466 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 466 N C 1.746 177.241 175.510 -0.026 0.000 1.027 466 N CA 2.069 55.112 53.050 -0.012 0.000 0.849 466 N CB -0.427 38.073 38.487 0.021 0.000 1.002 466 N HN 0.433 nan 8.380 nan 0.000 0.425 467 T N 1.751 116.293 114.554 -0.019 0.000 2.607 467 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 467 T C 1.991 176.669 174.700 -0.037 0.000 1.049 467 T CA 1.827 63.903 62.100 -0.041 0.000 1.162 467 T CB -0.550 68.273 68.868 -0.074 0.000 0.863 467 T HN 0.353 nan 8.240 nan 0.000 0.424 468 A N 1.244 124.049 122.820 -0.025 0.000 1.873 468 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 468 A C 2.277 179.845 177.584 -0.027 0.000 1.193 468 A CA 1.777 53.806 52.037 -0.012 0.000 0.629 468 A CB -1.003 18.006 19.000 0.015 0.000 0.826 468 A HN 0.403 nan 8.150 nan 0.000 0.447 469 L N -1.143 120.048 121.223 -0.054 0.000 2.083 469 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 469 L C 2.210 179.045 176.870 -0.058 0.000 1.083 469 L CA 1.759 56.548 54.840 -0.084 0.000 0.752 469 L CB -0.634 41.327 42.059 -0.164 0.000 0.899 469 L HN 0.371 nan 8.230 nan 0.000 0.433 470 L N -0.163 121.030 121.223 -0.050 0.000 1.988 470 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 470 L C 2.328 179.180 176.870 -0.030 0.000 1.071 470 L CA 1.664 56.478 54.840 -0.042 0.000 0.744 470 L CB -1.222 40.809 42.059 -0.046 0.000 0.893 470 L HN 0.349 nan 8.230 nan 0.000 0.433 471 N N 0.403 119.088 118.700 -0.026 0.000 2.021 471 N HA -0.238 4.502 4.740 -0.000 0.000 0.198 471 N C 1.819 177.323 175.510 -0.009 0.000 1.041 471 N CA 1.947 54.987 53.050 -0.017 0.000 0.862 471 N CB -0.732 37.747 38.487 -0.013 0.000 1.048 471 N HN 0.503 nan 8.380 nan 0.000 0.427 472 A N 0.554 123.370 122.820 -0.006 0.000 1.948 472 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 472 A C 2.542 180.124 177.584 -0.004 0.000 1.177 472 A CA 2.001 54.040 52.037 0.003 0.000 0.636 472 A CB -0.747 18.259 19.000 0.010 0.000 0.815 472 A HN 0.311 nan 8.150 nan 0.000 0.449 473 S N -1.686 114.005 115.700 -0.015 0.000 2.406 473 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 473 S C 1.853 176.439 174.600 -0.023 0.000 1.020 473 S CA 1.251 59.439 58.200 -0.020 0.000 0.965 473 S CB -0.457 62.730 63.200 -0.021 0.000 0.798 473 S HN 0.731 nan 8.310 nan 0.000 0.488 474 C N 0.953 120.244 119.300 -0.016 0.000 2.492 474 C HA 0.323 4.783 4.460 -0.000 0.000 0.279 474 C C 2.787 177.775 174.990 -0.004 0.000 1.335 474 C CA 0.239 59.251 59.018 -0.009 0.000 1.734 474 C CB -1.069 26.665 27.740 -0.010 0.000 2.027 474 C HN 0.636 nan 8.230 nan 0.000 0.496 475 A N -0.508 122.310 122.820 -0.003 0.000 2.208 475 A HA 0.514 4.834 4.320 -0.000 0.000 0.209 475 A C 1.782 179.368 177.584 0.004 0.000 1.161 475 A CA 1.482 53.521 52.037 0.004 0.000 0.782 475 A CB -0.227 18.776 19.000 0.006 0.000 0.816 475 A HN 0.545 nan 8.150 nan 0.000 0.477 476 A N -2.313 120.503 122.820 -0.008 0.000 2.018 476 A HA 0.474 4.794 4.320 -0.000 0.000 0.201 476 A C 1.374 178.917 177.584 -0.069 0.000 1.892 476 A CA 1.116 53.145 52.037 -0.014 0.000 0.962 476 A CB -0.154 18.849 19.000 0.005 0.000 1.195 476 A HN 0.351 nan 8.150 nan 0.000 0.615 477 M N -1.895 117.622 119.600 -0.139 0.000 2.790 477 M HA -0.311 4.169 4.480 -0.000 0.000 0.142 477 M C 0.545 176.458 176.300 -0.644 0.000 0.704 477 M CA 2.254 57.307 55.300 -0.410 0.000 0.542 477 M CB -1.504 30.870 32.600 -0.375 0.000 2.003 477 M HN 0.502 nan 8.290 nan 0.000 0.256 478 D N 1.148 121.351 120.400 -0.328 0.000 2.395 478 D HA 0.168 4.808 4.640 -0.000 0.000 0.213 478 D C -0.489 175.809 176.300 -0.004 0.000 1.110 478 D CA 0.204 54.148 54.000 -0.093 0.000 0.835 478 D CB 0.467 41.357 40.800 0.149 0.000 0.965 478 D HN 0.322 nan 8.370 nan 0.000 0.505 479 D N -0.092 120.323 120.400 0.025 0.000 2.252 479 D HA 0.121 4.760 4.640 -0.000 0.000 0.245 479 D C -0.466 176.015 176.300 0.302 0.000 1.009 479 D CA -0.543 53.509 54.000 0.086 0.000 0.870 479 D CB 1.198 42.029 40.800 0.052 0.000 1.251 479 D HN -0.054 nan 8.370 nan 0.000 0.460 480 F N 1.728 121.683 119.950 0.009 0.000 2.451 480 F HA 0.174 4.700 4.527 -0.000 0.000 0.356 480 F C 0.936 176.755 175.800 0.031 0.000 1.178 480 F CA -0.547 57.469 58.000 0.026 0.000 1.210 480 F CB -0.100 38.920 39.000 0.033 0.000 1.504 480 F HN 0.044 nan 8.300 nan 0.000 0.598 481 Q N 1.695 121.607 119.800 0.188 0.000 2.299 481 Q HA 0.407 4.747 4.340 -0.000 0.000 0.246 481 Q C -1.029 175.042 176.000 0.118 0.000 0.935 481 Q CA -0.453 55.425 55.803 0.124 0.000 0.887 481 Q CB 1.447 30.237 28.738 0.087 0.000 1.223 481 Q HN 0.530 nan 8.270 nan 0.000 0.439 482 L N 4.275 125.567 121.223 0.114 0.000 2.262 482 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 482 L C -1.465 175.524 176.870 0.197 0.000 1.035 482 L CA -0.075 54.848 54.840 0.139 0.000 0.820 482 L CB 0.622 42.724 42.059 0.072 0.000 1.204 482 L HN 0.573 nan 8.230 nan 0.000 0.424 483 I N 7.940 128.644 120.570 0.223 0.000 2.330 483 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 483 I C -2.101 174.155 176.117 0.233 0.000 1.001 483 I CA -2.006 59.406 61.300 0.187 0.000 1.193 483 I CB 1.267 39.315 38.000 0.080 0.000 1.345 483 I HN 0.491 nan 8.210 nan 0.000 0.461 484 P HA 0.197 nan 4.420 nan 0.000 0.271 484 P C -0.509 176.732 177.300 -0.098 0.000 1.216 484 P CA -0.164 62.869 63.100 -0.111 0.000 0.771 484 P CB 0.460 32.138 31.700 -0.037 0.000 0.864 485 M N 4.100 123.582 119.600 -0.196 0.000 2.135 485 M HA 0.285 4.764 4.480 -0.000 0.000 0.345 485 M C -0.266 176.050 176.300 0.026 0.000 1.340 485 M CA 0.281 55.535 55.300 -0.077 0.000 1.162 485 M CB -0.216 32.324 32.600 -0.100 0.000 1.570 485 M HN 0.221 nan 8.290 nan 0.000 0.454 486 I N 2.017 122.623 120.570 0.059 0.000 2.646 486 I HA 0.556 4.726 4.170 -0.000 0.000 0.299 486 I C -0.133 175.946 176.117 -0.064 0.000 1.036 486 I CA -0.472 60.851 61.300 0.039 0.000 1.074 486 I CB 2.431 40.464 38.000 0.055 0.000 1.258 486 I HN 0.604 nan 8.210 nan 0.000 0.430 487 S N 4.291 119.903 115.700 -0.147 0.000 2.618 487 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 487 S C -1.254 173.176 174.600 -0.284 0.000 1.138 487 S CA -1.049 56.902 58.200 -0.416 0.000 0.844 487 S CB 2.535 65.763 63.200 0.047 0.000 1.127 487 S HN 0.405 nan 8.310 nan 0.000 0.474 488 K N 0.430 120.653 120.400 -0.295 0.000 2.318 488 K HA 0.798 5.118 4.320 -0.000 0.000 0.249 488 K C -0.566 175.936 176.600 -0.164 0.000 0.942 488 K CA -0.518 55.688 56.287 -0.134 0.000 0.808 488 K CB 1.559 34.044 32.500 -0.025 0.000 1.189 488 K HN 1.118 nan 8.250 nan 0.000 0.428 489 C N -0.837 118.266 119.300 -0.328 0.000 3.332 489 C HA 0.660 5.120 4.460 -0.000 0.000 0.329 489 C C -0.964 173.776 174.990 -0.417 0.000 1.434 489 C CA -1.148 57.512 59.018 -0.597 0.000 1.314 489 C CB 1.773 28.666 27.740 -1.413 0.000 1.664 489 C HN 0.943 nan 8.230 nan 0.000 0.457 490 R N 0.994 121.224 120.500 -0.450 0.000 2.437 490 R HA 0.633 4.973 4.340 -0.000 0.000 0.310 490 R C 0.590 176.699 176.300 -0.317 0.000 0.955 490 R CA 0.253 56.178 56.100 -0.293 0.000 0.851 490 R CB 1.790 31.960 30.300 -0.216 0.000 1.161 490 R HN 1.073 nan 8.270 nan 0.000 0.446 491 T N 0.329 114.753 114.554 -0.218 0.000 2.689 491 T HA 0.115 4.465 4.350 -0.000 0.000 0.308 491 T C 1.080 175.723 174.700 -0.096 0.000 1.021 491 T CA -0.320 61.679 62.100 -0.168 0.000 0.973 491 T CB 0.727 69.525 68.868 -0.116 0.000 1.113 491 T HN 0.590 nan 8.240 nan 0.000 0.522 492 K N 0.144 120.519 120.400 -0.042 0.000 2.002 492 K HA -0.081 4.238 4.320 -0.000 0.000 0.209 492 K C 2.229 178.823 176.600 -0.011 0.000 1.048 492 K CA 1.453 57.745 56.287 0.009 0.000 0.930 492 K CB -0.288 32.221 32.500 0.015 0.000 0.714 492 K HN 0.649 nan 8.250 nan 0.000 0.438 493 E N -0.113 120.072 120.200 -0.025 0.000 2.515 493 E HA -0.085 4.265 4.350 -0.000 0.000 0.201 493 E C 0.870 177.451 176.600 -0.031 0.000 1.071 493 E CA 0.952 57.337 56.400 -0.025 0.000 0.880 493 E CB -0.090 29.595 29.700 -0.026 0.000 0.828 493 E HN 0.499 nan 8.360 nan 0.000 0.540 494 G N -0.108 108.666 108.800 -0.043 0.000 2.194 494 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 494 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 494 G C 0.064 174.928 174.900 -0.059 0.000 0.987 494 G CA 0.014 45.085 45.100 -0.047 0.000 0.635 494 G HN 0.129 nan 8.290 nan 0.000 0.520 495 R N 0.740 121.202 120.500 -0.062 0.000 2.489 495 R HA 0.314 4.654 4.340 -0.000 0.000 0.287 495 R C 0.653 176.901 176.300 -0.087 0.000 1.053 495 R CA -0.244 55.818 56.100 -0.063 0.000 1.036 495 R CB 0.384 30.650 30.300 -0.057 0.000 0.966 495 R HN 0.364 nan 8.270 nan 0.000 0.432 496 R N 2.033 122.489 120.500 -0.073 0.000 2.347 496 R HA 0.109 4.449 4.340 -0.000 0.000 0.304 496 R C 0.078 176.325 176.300 -0.088 0.000 1.072 496 R CA 0.408 56.458 56.100 -0.084 0.000 0.980 496 R CB 0.660 30.930 30.300 -0.051 0.000 0.986 496 R HN 0.325 nan 8.270 nan 0.000 0.448 497 K N 1.285 121.609 120.400 -0.127 0.000 2.316 497 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 497 K C -0.988 175.544 176.600 -0.113 0.000 0.934 497 K CA -0.583 55.630 56.287 -0.122 0.000 0.802 497 K CB 2.355 34.757 32.500 -0.163 0.000 1.171 497 K HN 0.405 nan 8.250 nan 0.000 0.426 498 T N 2.669 117.174 114.554 -0.082 0.000 2.786 498 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 498 T C -0.765 173.878 174.700 -0.095 0.000 0.992 498 T CA -0.889 61.169 62.100 -0.071 0.000 0.954 498 T CB 0.472 69.325 68.868 -0.025 0.000 0.934 498 T HN 0.439 nan 8.240 nan 0.000 0.440 499 N N 2.996 121.614 118.700 -0.138 0.000 2.399 499 N HA 0.453 5.193 4.740 -0.000 0.000 0.295 499 N C -1.126 174.223 175.510 -0.268 0.000 1.048 499 N CA -0.699 52.212 53.050 -0.232 0.000 0.886 499 N CB 2.445 40.732 38.487 -0.333 0.000 1.185 499 N HN 0.373 nan 8.380 nan 0.000 0.487 500 L N 2.484 123.575 121.223 -0.220 0.000 2.287 500 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 500 L C -0.307 176.490 176.870 -0.122 0.000 1.022 500 L CA -0.259 54.503 54.840 -0.131 0.000 0.814 500 L CB 0.687 42.761 42.059 0.025 0.000 1.217 500 L HN 0.460 nan 8.230 nan 0.000 0.420 501 Y N 3.937 124.178 120.300 -0.099 0.000 2.503 501 Y HA 0.558 5.108 4.550 -0.000 0.000 0.278 501 Y C 1.473 177.045 175.900 -0.548 0.000 1.111 501 Y CA 0.480 58.486 58.100 -0.156 0.000 1.270 501 Y CB 0.393 38.722 38.460 -0.218 0.000 1.063 501 Y HN 0.760 nan 8.280 nan 0.000 0.548 502 G N -1.068 107.352 108.800 -0.632 0.000 2.332 502 G HA2 0.155 4.115 3.960 -0.000 0.000 0.265 502 G HA3 0.155 4.115 3.960 -0.000 0.000 0.265 502 G C -1.761 172.738 174.900 -0.669 0.000 1.329 502 G CA -1.168 43.280 45.100 -1.086 0.000 0.949 502 G HN -0.128 nan 8.290 nan 0.000 0.476 503 F N -0.239 119.636 119.950 -0.125 0.000 2.577 503 F HA 0.821 5.348 4.527 -0.000 0.000 0.318 503 F C 0.383 176.216 175.800 0.055 0.000 1.065 503 F CA -0.790 57.234 58.000 0.040 0.000 0.929 503 F CB 2.368 41.463 39.000 0.158 0.000 1.237 503 F HN 0.334 nan 8.300 nan 0.000 0.468 504 I N 3.295 124.021 120.570 0.259 0.000 2.465 504 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 504 I C -0.982 175.251 176.117 0.194 0.000 1.014 504 I CA -0.646 60.765 61.300 0.184 0.000 1.093 504 I CB 2.103 40.109 38.000 0.010 0.000 1.267 504 I HN 0.387 nan 8.210 nan 0.000 0.431 505 I N 6.324 127.013 120.570 0.197 0.000 2.330 505 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 505 I C 0.145 176.320 176.117 0.096 0.000 1.001 505 I CA -0.593 60.786 61.300 0.132 0.000 1.193 505 I CB 1.243 39.307 38.000 0.106 0.000 1.345 505 I HN 0.458 nan 8.210 nan 0.000 0.461 506 K N 4.999 125.435 120.400 0.060 0.000 2.249 506 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 506 K C 0.292 176.851 176.600 -0.067 0.000 1.033 506 K CA -0.234 56.076 56.287 0.039 0.000 0.946 506 K CB 1.140 33.662 32.500 0.035 0.000 1.005 506 K HN 0.783 nan 8.250 nan 0.000 0.469 507 G N 2.428 111.164 108.800 -0.107 0.000 2.532 507 G HA2 0.197 4.157 3.960 -0.000 0.000 0.291 507 G HA3 0.197 4.157 3.960 -0.000 0.000 0.291 507 G C -0.559 174.340 174.900 -0.003 0.000 1.349 507 G CA -0.723 44.215 45.100 -0.270 0.000 1.038 507 G HN 0.576 nan 8.290 nan 0.000 0.518 508 R N 0.030 120.603 120.500 0.122 0.000 2.494 508 R HA 0.011 4.351 4.340 -0.000 0.000 0.291 508 R C 0.493 176.797 176.300 0.007 0.000 0.953 508 R CA 0.622 56.791 56.100 0.115 0.000 1.098 508 R CB 0.361 30.765 30.300 0.173 0.000 0.911 508 R HN 0.575 nan 8.270 nan 0.000 0.407 509 S N 2.041 117.683 115.700 -0.097 0.000 2.139 509 S HA 0.214 4.684 4.470 -0.000 0.000 0.183 509 S C -0.560 173.974 174.600 -0.110 0.000 1.473 509 S CA -0.852 57.304 58.200 -0.072 0.000 1.263 509 S CB 0.005 63.176 63.200 -0.049 0.000 1.170 509 S HN 0.620 nan 8.310 nan 0.000 0.430 510 H N 1.377 120.471 119.070 0.040 0.000 2.519 510 H HA 0.789 5.345 4.556 -0.000 0.000 0.316 510 H C -0.526 174.813 175.328 0.017 0.000 1.065 510 H CA -0.607 55.457 56.048 0.027 0.000 1.264 510 H CB 0.848 30.627 29.762 0.028 0.000 1.413 510 H HN 0.468 nan 8.280 nan 0.000 0.465 511 L N 2.509 123.818 121.223 0.144 0.000 5.404 511 L HA -0.056 4.284 4.340 -0.000 0.000 0.231 511 L C -0.540 176.356 176.870 0.044 0.000 1.091 511 L CA -0.400 54.486 54.840 0.077 0.000 0.780 511 L CB 0.509 42.603 42.059 0.059 0.000 1.425 511 L HN 0.517 nan 8.230 nan 0.000 0.232 512 R N 1.481 121.998 120.500 0.029 0.000 3.863 512 R HA 0.347 4.687 4.340 -0.000 0.000 0.304 512 R C 0.359 176.661 176.300 0.003 0.000 1.485 512 R CA 0.158 56.266 56.100 0.013 0.000 1.355 512 R CB -0.248 30.059 30.300 0.012 0.000 1.457 512 R HN 0.627 nan 8.270 nan 0.000 0.669 513 N N -0.603 118.099 118.700 0.003 0.000 2.205 513 N HA 0.051 4.791 4.740 -0.000 0.000 0.201 513 N C -0.310 175.194 175.510 -0.010 0.000 1.128 513 N CA -0.061 52.989 53.050 -0.001 0.000 0.867 513 N CB 0.541 39.031 38.487 0.005 0.000 0.996 513 N HN 0.164 nan 8.380 nan 0.000 0.503 514 D N -0.879 119.508 120.400 -0.021 0.000 2.673 514 D HA -0.199 4.441 4.640 -0.000 0.000 0.186 514 D C 0.818 177.094 176.300 -0.040 0.000 1.079 514 D CA 1.883 55.858 54.000 -0.042 0.000 1.050 514 D CB -1.089 39.681 40.800 -0.051 0.000 1.118 514 D HN 0.298 nan 8.370 nan 0.000 0.426 515 T N -1.275 113.269 114.554 -0.017 0.000 3.058 515 T HA 0.104 4.454 4.350 -0.000 0.000 0.278 515 T C -0.388 174.314 174.700 0.003 0.000 0.974 515 T CA 0.009 62.107 62.100 -0.004 0.000 0.893 515 T CB 0.258 69.131 68.868 0.008 0.000 1.138 515 T HN 0.081 nan 8.240 nan 0.000 0.529 516 D N 1.794 122.196 120.400 0.002 0.000 2.341 516 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 516 D C 0.003 176.310 176.300 0.012 0.000 1.106 516 D CA -0.151 53.855 54.000 0.009 0.000 0.905 516 D CB 1.483 42.291 40.800 0.014 0.000 1.202 516 D HN 0.178 nan 8.370 nan 0.000 0.426 517 V N 2.274 122.196 119.914 0.014 0.000 2.483 517 V HA 0.582 4.701 4.120 -0.000 0.000 0.295 517 V C -0.597 175.511 176.094 0.024 0.000 1.035 517 V CA -0.823 61.488 62.300 0.019 0.000 0.896 517 V CB 1.565 33.392 31.823 0.007 0.000 0.986 517 V HN 0.313 nan 8.190 nan 0.000 0.447 518 V N 5.858 125.800 119.914 0.046 0.000 2.394 518 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 518 V C 0.240 176.381 176.094 0.078 0.000 1.031 518 V CA -0.336 61.997 62.300 0.055 0.000 0.881 518 V CB 0.798 32.658 31.823 0.063 0.000 0.982 518 V HN 1.102 nan 8.190 nan 0.000 0.451 519 N N 6.328 125.032 118.700 0.005 0.000 2.520 519 N HA 0.584 5.324 4.740 -0.000 0.000 0.273 519 N C -0.921 174.591 175.510 0.003 0.000 1.155 519 N CA -0.084 52.922 53.050 -0.074 0.000 0.967 519 N CB 0.811 39.215 38.487 -0.139 0.000 1.092 519 N HN 0.728 nan 8.380 nan 0.000 0.457 520 F N -0.414 119.482 119.950 -0.091 0.000 2.643 520 F HA 0.686 5.213 4.527 0.000 0.000 0.314 520 F C -1.051 174.719 175.800 -0.051 0.000 1.096 520 F CA -1.355 56.598 58.000 -0.079 0.000 0.953 520 F CB 0.635 39.609 39.000 -0.043 0.000 1.345 520 F HN 0.148 nan 8.300 nan 0.000 0.468 521 V N 1.742 121.764 119.914 0.179 0.000 2.555 521 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 521 V C -0.646 175.644 176.094 0.327 0.000 1.038 521 V CA 0.085 62.471 62.300 0.144 0.000 0.887 521 V CB 1.330 33.237 31.823 0.139 0.000 0.991 521 V HN 1.318 nan 8.190 nan 0.000 0.434 522 S N 6.595 122.466 115.700 0.285 0.000 2.565 522 S HA 0.818 5.288 4.470 -0.000 0.000 0.290 522 S C -0.568 174.148 174.600 0.193 0.000 1.150 522 S CA -0.805 57.569 58.200 0.290 0.000 1.058 522 S CB 1.413 64.809 63.200 0.326 0.000 1.032 522 S HN 0.866 nan 8.310 nan 0.000 0.510 523 M N 2.481 122.169 119.600 0.147 0.000 2.060 523 M HA 0.384 4.864 4.480 -0.000 0.000 0.275 523 M C -1.198 175.026 176.300 -0.127 0.000 0.919 523 M CA -0.048 55.284 55.300 0.053 0.000 0.970 523 M CB 1.867 34.559 32.600 0.153 0.000 1.670 523 M HN 0.744 nan 8.290 nan 0.000 0.440 524 E N 2.366 122.487 120.200 -0.133 0.000 2.222 524 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 524 E C -1.245 175.265 176.600 -0.150 0.000 0.884 524 E CA -0.822 55.438 56.400 -0.234 0.000 0.764 524 E CB 2.128 31.778 29.700 -0.083 0.000 1.169 524 E HN 0.305 nan 8.360 nan 0.000 0.413 525 F N 1.462 121.420 119.950 0.013 0.000 2.471 525 F HA 0.346 4.873 4.527 -0.000 0.000 0.353 525 F C 0.884 176.684 175.800 0.000 0.000 1.113 525 F CA -0.305 57.678 58.000 -0.028 0.000 1.262 525 F CB 1.050 40.007 39.000 -0.072 0.000 1.146 525 F HN 0.220 nan 8.300 nan 0.000 0.578 526 S N 2.032 117.871 115.700 0.232 0.000 2.537 526 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 526 S C -0.293 174.437 174.600 0.216 0.000 1.142 526 S CA -0.618 57.685 58.200 0.173 0.000 0.870 526 S CB 0.993 64.249 63.200 0.094 0.000 1.112 526 S HN 0.439 nan 8.310 nan 0.000 0.466 527 L N 2.772 124.092 121.223 0.161 0.000 2.592 527 L HA 0.348 4.688 4.340 -0.000 0.000 0.227 527 L C 0.941 178.010 176.870 0.331 0.000 1.127 527 L CA 0.947 55.897 54.840 0.184 0.000 0.884 527 L CB -0.362 41.748 42.059 0.084 0.000 1.065 527 L HN 0.700 nan 8.230 nan 0.000 0.457 528 T N 0.381 115.093 114.554 0.263 0.000 2.737 528 T HA 0.033 4.383 4.350 -0.000 0.000 0.296 528 T C 0.011 174.613 174.700 -0.163 0.000 0.922 528 T CA -0.401 61.761 62.100 0.104 0.000 1.079 528 T CB 0.606 69.468 68.868 -0.010 0.000 0.892 528 T HN -0.028 nan 8.240 nan 0.000 0.514 529 D N 4.600 124.879 120.400 -0.201 0.000 2.382 529 D HA 0.093 4.733 4.640 -0.000 0.000 0.259 529 D C -1.364 174.656 176.300 -0.468 0.000 1.224 529 D CA -2.036 51.595 54.000 -0.615 0.000 0.894 529 D CB 1.480 42.187 40.800 -0.156 0.000 1.127 529 D HN 0.181 nan 8.370 nan 0.000 0.487 530 P HA -0.027 nan 4.420 nan 0.000 0.225 530 P C 0.866 178.093 177.300 -0.123 0.000 1.148 530 P CA 0.748 63.560 63.100 -0.479 0.000 0.779 530 P CB 0.292 31.571 31.700 -0.702 0.000 0.780 531 R N -1.035 119.373 120.500 -0.154 0.000 2.297 531 R HA 0.182 4.522 4.340 -0.000 0.000 0.197 531 R C 2.024 178.331 176.300 0.012 0.000 0.943 531 R CA 0.228 56.300 56.100 -0.046 0.000 1.038 531 R CB -0.487 29.782 30.300 -0.052 0.000 0.957 531 R HN 0.239 nan 8.270 nan 0.000 0.484 532 L N 0.281 121.516 121.223 0.020 0.000 2.109 532 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 532 L C 0.346 177.254 176.870 0.063 0.000 1.086 532 L CA 1.382 56.255 54.840 0.055 0.000 0.760 532 L CB 0.062 42.160 42.059 0.064 0.000 0.910 532 L HN 0.159 nan 8.230 nan 0.000 0.437 533 E N -1.385 118.825 120.200 0.018 0.000 3.626 533 E HA 0.133 4.482 4.350 -0.000 0.000 0.245 533 E C -1.971 174.431 176.600 -0.330 0.000 1.236 533 E CA -1.201 55.048 56.400 -0.252 0.000 1.072 533 E CB 1.108 30.556 29.700 -0.420 0.000 1.309 533 E HN 0.035 nan 8.360 nan 0.000 0.400 534 P HA -0.250 nan 4.420 nan 0.000 0.218 534 P C 1.246 178.531 177.300 -0.025 0.000 1.148 534 P CA 1.250 64.389 63.100 0.065 0.000 0.822 534 P CB -0.056 31.701 31.700 0.094 0.000 0.784 535 H N 0.289 119.362 119.070 0.004 0.000 2.387 535 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 535 H C 1.837 177.073 175.328 -0.154 0.000 1.099 535 H CA 1.487 57.522 56.048 -0.022 0.000 1.315 535 H CB -0.850 28.924 29.762 0.020 0.000 1.380 535 H HN 0.140 nan 8.280 nan 0.000 0.513 536 K N 0.784 120.706 120.400 -0.796 0.000 2.211 536 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 536 K C 0.574 176.559 176.600 -1.025 0.000 1.047 536 K CA 1.536 57.085 56.287 -1.230 0.000 0.935 536 K CB -0.128 31.111 32.500 -2.102 0.000 0.728 536 K HN 0.392 nan 8.250 nan 0.000 0.452 537 W N 1.591 122.781 121.300 -0.184 0.000 3.015 537 W HA 0.169 4.829 4.660 -0.000 0.000 0.429 537 W C 1.000 177.584 176.519 0.108 0.000 0.976 537 W CA -0.594 56.760 57.345 0.015 0.000 2.086 537 W CB 0.224 29.648 29.460 -0.059 0.000 1.125 537 W HN 0.225 nan 8.180 nan 0.000 0.721 538 E N 1.364 121.668 120.200 0.173 0.000 2.118 538 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 538 E C 1.234 177.894 176.600 0.100 0.000 0.992 538 E CA 1.313 57.802 56.400 0.148 0.000 0.804 538 E CB -0.209 29.557 29.700 0.111 0.000 0.741 538 E HN 0.308 nan 8.360 nan 0.000 0.458 539 K N -0.331 120.054 120.400 -0.024 0.000 2.458 539 K HA 0.080 4.399 4.320 -0.000 0.000 0.194 539 K C -0.522 175.611 176.600 -0.777 0.000 1.024 539 K CA 0.083 56.156 56.287 -0.358 0.000 1.108 539 K CB 0.099 32.368 32.500 -0.385 0.000 0.846 539 K HN 0.178 nan 8.250 nan 0.000 0.518 540 Y N -0.335 119.756 120.300 -0.350 0.000 2.429 540 Y HA 0.209 4.759 4.550 -0.000 0.000 0.342 540 Y C -0.095 175.577 175.900 -0.381 0.000 1.004 540 Y CA -1.272 56.629 58.100 -0.331 0.000 1.075 540 Y CB 1.434 39.879 38.460 -0.025 0.000 1.214 540 Y HN -0.081 nan 8.280 nan 0.000 0.455 541 C N 4.431 123.505 119.300 -0.377 0.000 2.307 541 C HA 0.766 5.226 4.460 -0.000 0.000 0.340 541 C C -0.547 174.272 174.990 -0.285 0.000 1.275 541 C CA -0.469 58.354 59.018 -0.325 0.000 1.811 541 C CB -1.153 26.207 27.740 -0.634 0.000 2.372 541 C HN 0.592 nan 8.230 nan 0.000 0.531 542 V N 8.528 128.262 119.914 -0.300 0.000 2.357 542 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 542 V C 0.105 176.035 176.094 -0.274 0.000 1.018 542 V CA -0.347 61.663 62.300 -0.483 0.000 0.841 542 V CB 1.083 32.353 31.823 -0.920 0.000 0.991 542 V HN 0.760 nan 8.190 nan 0.000 0.437 543 L N 3.193 124.294 121.223 -0.203 0.000 2.379 543 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 543 L C 0.332 177.210 176.870 0.014 0.000 1.084 543 L CA -0.466 54.334 54.840 -0.067 0.000 0.802 543 L CB 1.292 43.316 42.059 -0.059 0.000 1.175 543 L HN 0.662 nan 8.230 nan 0.000 0.448 544 E N 1.914 122.152 120.200 0.064 0.000 2.146 544 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 544 E C 0.223 176.830 176.600 0.012 0.000 0.989 544 E CA -0.359 56.050 56.400 0.014 0.000 0.799 544 E CB 1.004 30.711 29.700 0.012 0.000 1.088 544 E HN 0.622 nan 8.360 nan 0.000 0.397 545 I N 1.199 121.762 120.570 -0.012 0.000 4.154 545 I HA 0.582 4.752 4.170 -0.000 0.000 0.334 545 I C 0.503 176.763 176.117 0.239 0.000 1.371 545 I CA -0.393 61.011 61.300 0.173 0.000 1.110 545 I CB 0.911 39.020 38.000 0.181 0.000 1.085 545 I HN 0.484 nan 8.210 nan 0.000 0.398 546 G N 0.015 108.845 108.800 0.051 0.000 2.320 546 G HA2 0.242 4.202 3.960 -0.000 0.000 0.296 546 G HA3 0.242 4.202 3.960 -0.000 0.000 0.296 546 G C -2.446 172.442 174.900 -0.021 0.000 1.306 546 G CA -0.577 44.577 45.100 0.090 0.000 0.836 546 G HN 0.028 nan 8.290 nan 0.000 0.517 547 D N 0.266 120.684 120.400 0.029 0.000 2.780 547 D HA 0.533 5.173 4.640 -0.000 0.000 0.242 547 D C -0.668 175.645 176.300 0.021 0.000 1.135 547 D CA -0.318 53.663 54.000 -0.032 0.000 0.859 547 D CB 2.324 43.082 40.800 -0.070 0.000 1.530 547 D HN 0.462 nan 8.370 nan 0.000 0.493 548 M N 2.850 122.467 119.600 0.029 0.000 2.383 548 M HA 0.343 4.823 4.480 -0.000 0.000 0.325 548 M C -1.833 174.468 176.300 0.001 0.000 1.092 548 M CA -0.759 54.592 55.300 0.084 0.000 0.961 548 M CB 1.393 34.074 32.600 0.135 0.000 1.672 548 M HN 0.058 nan 8.290 nan 0.000 0.438 549 L N 6.309 127.523 121.223 -0.014 0.000 2.262 549 L HA 0.540 4.879 4.340 -0.000 0.000 0.288 549 L C -0.993 175.873 176.870 -0.008 0.000 1.035 549 L CA -0.109 54.719 54.840 -0.020 0.000 0.820 549 L CB 0.894 42.933 42.059 -0.034 0.000 1.204 549 L HN 0.723 nan 8.230 nan 0.000 0.424 550 L N 4.056 125.277 121.223 -0.004 0.000 2.334 550 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 550 L C 0.430 177.299 176.870 -0.001 0.000 1.014 550 L CA -0.954 53.887 54.840 0.000 0.000 0.815 550 L CB 1.509 43.571 42.059 0.005 0.000 1.268 550 L HN 0.415 nan 8.230 nan 0.000 0.428 551 R N 1.279 121.778 120.500 -0.002 0.000 2.491 551 R HA 0.483 4.823 4.340 -0.000 0.000 0.283 551 R C -0.555 175.748 176.300 0.003 0.000 1.072 551 R CA -0.032 56.067 56.100 -0.001 0.000 1.048 551 R CB 1.098 31.395 30.300 -0.004 0.000 0.983 551 R HN 0.602 nan 8.270 nan 0.000 0.450 552 T N 0.158 114.714 114.554 0.004 0.000 2.889 552 T HA 0.272 4.622 4.350 -0.000 0.000 0.315 552 T C 0.926 175.631 174.700 0.008 0.000 1.291 552 T CA -0.046 62.059 62.100 0.008 0.000 1.028 552 T CB 1.835 70.709 68.868 0.010 0.000 1.235 552 T HN 0.560 nan 8.240 nan 0.000 0.491 553 A N 1.446 124.273 122.820 0.011 0.000 1.997 553 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 553 A C 1.695 179.284 177.584 0.009 0.000 1.172 553 A CA 2.309 54.352 52.037 0.010 0.000 0.645 553 A CB -0.944 18.064 19.000 0.013 0.000 0.813 553 A HN 0.853 nan 8.150 nan 0.000 0.454 554 I N -5.842 114.733 120.570 0.009 0.000 4.025 554 I HA 0.589 4.759 4.170 -0.000 0.000 0.336 554 I C 0.718 176.838 176.117 0.005 0.000 1.390 554 I CA 0.308 61.612 61.300 0.008 0.000 1.099 554 I CB 0.191 38.196 38.000 0.010 0.000 1.049 554 I HN 0.465 nan 8.210 nan 0.000 0.394 555 G N 1.441 110.244 108.800 0.004 0.000 2.342 555 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 555 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 555 G C -1.196 173.704 174.900 0.000 0.000 1.243 555 G CA -0.528 44.573 45.100 0.001 0.000 1.083 555 G HN 0.421 nan 8.290 nan 0.000 0.500 556 Q N -0.389 119.409 119.800 -0.002 0.000 2.296 556 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 556 Q C -0.551 175.448 176.000 -0.002 0.000 0.981 556 Q CA -0.308 55.492 55.803 -0.004 0.000 0.905 556 Q CB 1.358 30.091 28.738 -0.009 0.000 1.186 556 Q HN 0.940 nan 8.270 nan 0.000 0.399 557 V N 3.091 123.005 119.914 -0.001 0.000 2.735 557 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 557 V C -0.939 175.152 176.094 -0.004 0.000 1.061 557 V CA -0.421 61.879 62.300 0.001 0.000 0.913 557 V CB 2.389 34.216 31.823 0.007 0.000 1.005 557 V HN 0.793 nan 8.190 nan 0.000 0.428 558 S N 6.457 122.153 115.700 -0.007 0.000 2.438 558 S HA 0.651 5.120 4.470 -0.000 0.000 0.293 558 S C -0.401 174.189 174.600 -0.017 0.000 1.141 558 S CA -0.575 57.615 58.200 -0.017 0.000 1.080 558 S CB 0.185 63.372 63.200 -0.021 0.000 0.978 558 S HN 0.754 nan 8.310 nan 0.000 0.479 559 R N 4.119 124.602 120.500 -0.029 0.000 2.621 559 R HA 0.435 4.775 4.340 -0.000 0.000 0.292 559 R C -2.872 173.359 176.300 -0.116 0.000 0.969 559 R CA -2.245 53.830 56.100 -0.041 0.000 0.887 559 R CB 1.785 32.076 30.300 -0.015 0.000 1.180 559 R HN 0.400 nan 8.270 nan 0.000 0.450 560 P HA -0.002 nan 4.420 nan 0.000 0.268 560 P C -0.856 176.049 177.300 -0.657 0.000 1.205 560 P CA 0.007 62.833 63.100 -0.458 0.000 0.771 560 P CB 0.603 31.931 31.700 -0.621 0.000 0.858 561 M N 3.946 123.176 119.600 -0.618 0.000 2.205 561 M HA 0.516 4.996 4.480 -0.000 0.000 0.344 561 M C -1.574 174.350 176.300 -0.626 0.000 1.085 561 M CA -0.294 54.677 55.300 -0.548 0.000 1.001 561 M CB 0.408 32.734 32.600 -0.456 0.000 1.626 561 M HN 0.045 nan 8.290 nan 0.000 0.442 562 F N 4.210 124.098 119.950 -0.104 0.000 2.470 562 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 562 F C -0.738 174.982 175.800 -0.134 0.000 1.072 562 F CA -0.908 56.992 58.000 -0.167 0.000 0.989 562 F CB 1.221 40.055 39.000 -0.277 0.000 1.193 562 F HN 0.424 nan 8.300 nan 0.000 0.481 563 L N 2.754 123.942 121.223 -0.057 0.000 2.298 563 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 563 L C -1.450 175.274 176.870 -0.243 0.000 1.013 563 L CA -0.596 54.151 54.840 -0.154 0.000 0.824 563 L CB 0.217 42.023 42.059 -0.421 0.000 1.221 563 L HN 0.387 nan 8.230 nan 0.000 0.418 564 Y N 4.406 124.563 120.300 -0.239 0.000 2.365 564 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 564 Y C 0.047 175.902 175.900 -0.075 0.000 1.016 564 Y CA -0.206 57.721 58.100 -0.288 0.000 1.196 564 Y CB 1.148 39.276 38.460 -0.554 0.000 1.167 564 Y HN 0.294 nan 8.280 nan 0.000 0.509 565 V N 5.209 125.163 119.914 0.067 0.000 2.680 565 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 565 V C -0.578 175.484 176.094 -0.053 0.000 1.052 565 V CA -1.107 61.210 62.300 0.028 0.000 0.908 565 V CB 1.994 33.769 31.823 -0.080 0.000 1.001 565 V HN 0.818 nan 8.190 nan 0.000 0.431 566 R N 0.885 121.340 120.500 -0.076 0.000 2.687 566 R HA 0.649 4.989 4.340 -0.000 0.000 0.265 566 R C -0.709 175.508 176.300 -0.139 0.000 1.048 566 R CA -0.642 55.294 56.100 -0.273 0.000 0.884 566 R CB 1.478 31.376 30.300 -0.670 0.000 1.258 566 R HN 0.684 nan 8.270 nan 0.000 0.469 567 T N -0.511 113.961 114.554 -0.137 0.000 2.874 567 T HA 0.565 4.914 4.350 -0.000 0.000 0.281 567 T C -0.046 174.402 174.700 -0.419 0.000 0.994 567 T CA -0.406 61.563 62.100 -0.217 0.000 1.015 567 T CB 1.180 69.952 68.868 -0.159 0.000 1.028 567 T HN 0.802 nan 8.240 nan 0.000 0.523 568 N N -1.900 116.411 118.700 -0.650 0.000 3.405 568 N HA 0.542 5.282 4.740 -0.000 0.000 0.292 568 N C -1.637 173.346 175.510 -0.878 0.000 1.456 568 N CA -0.653 51.907 53.050 -0.816 0.000 0.861 568 N CB 1.009 38.840 38.487 -1.093 0.000 1.643 568 N HN 1.188 nan 8.380 nan 0.000 0.474 569 G N -0.319 108.144 108.800 -0.561 0.000 2.616 569 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 569 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 569 G C -1.349 173.652 174.900 0.168 0.000 1.489 569 G CA -0.170 44.871 45.100 -0.099 0.000 0.836 569 G HN 0.607 nan 8.290 nan 0.000 0.527 570 T N -1.773 112.927 114.554 0.243 0.000 2.645 570 T HA 0.895 5.245 4.350 -0.000 0.000 0.273 570 T C 0.081 174.824 174.700 0.072 0.000 0.960 570 T CA -0.246 61.940 62.100 0.143 0.000 1.051 570 T CB 1.415 70.359 68.868 0.126 0.000 1.366 570 T HN 1.840 nan 8.240 nan 0.000 0.536 571 S N -1.221 114.498 115.700 0.033 0.000 2.579 571 S HA 0.456 4.926 4.470 -0.000 0.000 0.272 571 S C 0.566 175.142 174.600 -0.041 0.000 1.141 571 S CA -1.085 57.114 58.200 -0.000 0.000 0.843 571 S CB 1.953 65.152 63.200 -0.002 0.000 1.122 571 S HN 0.627 nan 8.310 nan 0.000 0.468 572 K N 0.435 120.800 120.400 -0.058 0.000 2.107 572 K HA -0.126 4.194 4.320 -0.000 0.000 0.211 572 K C 1.631 178.124 176.600 -0.177 0.000 1.049 572 K CA 1.439 57.667 56.287 -0.097 0.000 0.927 572 K CB -0.588 31.859 32.500 -0.089 0.000 0.714 572 K HN 0.578 nan 8.250 nan 0.000 0.452 573 I N 1.611 122.061 120.570 -0.201 0.000 2.202 573 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 573 I C 2.116 177.973 176.117 -0.434 0.000 1.091 573 I CA 1.368 62.434 61.300 -0.391 0.000 1.368 573 I CB -0.587 37.259 38.000 -0.257 0.000 1.058 573 I HN 0.195 nan 8.210 nan 0.000 0.410 574 K N -0.125 120.201 120.400 -0.124 0.000 2.097 574 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 574 K C 2.126 178.734 176.600 0.012 0.000 1.050 574 K CA 1.166 57.476 56.287 0.037 0.000 0.938 574 K CB -0.094 32.452 32.500 0.076 0.000 0.718 574 K HN 0.238 nan 8.250 nan 0.000 0.442 575 M N 0.764 120.335 119.600 -0.049 0.000 2.159 575 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 575 M C 2.246 178.511 176.300 -0.057 0.000 1.063 575 M CA 1.444 56.718 55.300 -0.043 0.000 1.110 575 M CB -0.107 32.457 32.600 -0.059 0.000 1.374 575 M HN -0.052 nan 8.290 nan 0.000 0.411 576 K N 0.107 120.407 120.400 -0.167 0.000 2.026 576 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 576 K C 1.515 178.091 176.600 -0.040 0.000 1.048 576 K CA 1.881 58.041 56.287 -0.213 0.000 0.929 576 K CB -0.485 31.728 32.500 -0.478 0.000 0.713 576 K HN 0.443 nan 8.250 nan 0.000 0.439 577 W N -0.121 121.183 121.300 0.006 0.000 2.363 577 W HA -0.076 4.584 4.660 -0.000 0.000 0.296 577 W C 2.216 178.740 176.519 0.009 0.000 1.212 577 W CA 0.382 57.733 57.345 0.009 0.000 1.260 577 W CB -0.398 29.065 29.460 0.005 0.000 1.131 577 W HN 0.339 nan 8.180 nan 0.000 0.530 578 G N 0.200 109.136 108.800 0.226 0.000 2.408 578 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 578 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 578 G C 1.389 176.360 174.900 0.118 0.000 1.150 578 G CA 0.730 45.912 45.100 0.136 0.000 0.776 578 G HN 0.135 nan 8.290 nan 0.000 0.542 579 M N 0.234 119.889 119.600 0.092 0.000 2.549 579 M HA 0.053 4.533 4.480 -0.000 0.000 0.260 579 M C 1.421 177.776 176.300 0.092 0.000 1.076 579 M CA 0.939 56.280 55.300 0.067 0.000 1.090 579 M CB 0.137 32.752 32.600 0.024 0.000 1.418 579 M HN 0.227 nan 8.290 nan 0.000 0.486 580 E N -0.591 119.692 120.200 0.139 0.000 2.603 580 E HA 0.164 4.514 4.350 -0.000 0.000 0.211 580 E C 1.334 178.017 176.600 0.138 0.000 0.995 580 E CA -0.230 56.260 56.400 0.149 0.000 0.990 580 E CB 0.258 30.086 29.700 0.213 0.000 1.036 580 E HN 0.471 nan 8.360 nan 0.000 0.475 581 M N 0.245 119.922 119.600 0.129 0.000 2.435 581 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 581 M C 1.838 178.205 176.300 0.112 0.000 1.065 581 M CA 1.261 56.629 55.300 0.114 0.000 1.076 581 M CB -0.200 32.467 32.600 0.111 0.000 1.403 581 M HN 0.092 nan 8.290 nan 0.000 0.454 582 R N -0.005 120.563 120.500 0.112 0.000 2.170 582 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 582 R C 2.088 178.452 176.300 0.107 0.000 1.145 582 R CA 0.931 57.098 56.100 0.113 0.000 0.984 582 R CB -0.322 30.040 30.300 0.105 0.000 0.869 582 R HN 0.388 nan 8.270 nan 0.000 0.455 583 R N 0.085 120.643 120.500 0.096 0.000 2.170 583 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 583 R C 2.185 178.533 176.300 0.079 0.000 1.145 583 R CA 1.227 57.374 56.100 0.078 0.000 0.984 583 R CB -0.951 29.388 30.300 0.065 0.000 0.869 583 R HN 0.349 nan 8.270 nan 0.000 0.455 584 C N 0.723 120.082 119.300 0.098 0.000 2.419 584 C HA -0.046 4.414 4.460 -0.000 0.000 0.281 584 C C 2.833 177.910 174.990 0.144 0.000 1.336 584 C CA 0.339 59.426 59.018 0.115 0.000 1.770 584 C CB -1.119 26.701 27.740 0.133 0.000 1.929 584 C HN 0.377 nan 8.230 nan 0.000 0.509 585 L N -0.030 121.290 121.223 0.162 0.000 2.027 585 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 585 L C 2.567 179.514 176.870 0.129 0.000 1.074 585 L CA 1.343 56.327 54.840 0.240 0.000 0.745 585 L CB -0.584 41.618 42.059 0.239 0.000 0.898 585 L HN 0.315 nan 8.230 nan 0.000 0.433 586 L N -0.618 120.643 121.223 0.063 0.000 1.943 586 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 586 L C 2.764 179.599 176.870 -0.057 0.000 1.074 586 L CA 1.700 56.530 54.840 -0.016 0.000 0.759 586 L CB -0.637 41.428 42.059 0.011 0.000 0.888 586 L HN 0.310 nan 8.230 nan 0.000 0.433 587 Q N -0.600 119.195 119.800 -0.008 0.000 2.082 587 Q HA -0.323 4.017 4.340 -0.000 0.000 0.211 587 Q C 2.326 178.308 176.000 -0.030 0.000 1.002 587 Q CA 2.671 58.468 55.803 -0.010 0.000 0.868 587 Q CB -0.279 28.473 28.738 0.024 0.000 0.931 587 Q HN 0.411 nan 8.270 nan 0.000 0.414 588 S N -0.365 115.342 115.700 0.012 0.000 2.359 588 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 588 S C 1.813 176.299 174.600 -0.190 0.000 1.039 588 S CA 1.410 59.634 58.200 0.039 0.000 1.042 588 S CB -0.536 62.814 63.200 0.250 0.000 0.915 588 S HN 0.479 nan 8.310 nan 0.000 0.439 589 L N 1.816 122.711 121.223 -0.547 0.000 1.955 589 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 589 L C 2.383 178.999 176.870 -0.424 0.000 1.072 589 L CA 2.229 56.469 54.840 -1.000 0.000 0.755 589 L CB -1.380 40.075 42.059 -1.007 0.000 0.888 589 L HN 0.398 nan 8.230 nan 0.000 0.432 590 Q N -0.710 118.941 119.800 -0.249 0.000 2.118 590 Q HA -0.354 3.986 4.340 -0.000 0.000 0.211 590 Q C 2.248 178.181 176.000 -0.112 0.000 0.998 590 Q CA 2.639 58.360 55.803 -0.136 0.000 0.872 590 Q CB -0.390 28.298 28.738 -0.085 0.000 0.925 590 Q HN 0.700 nan 8.270 nan 0.000 0.414 591 Q N -0.191 119.543 119.800 -0.110 0.000 2.096 591 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 591 Q C 2.040 177.969 176.000 -0.119 0.000 0.982 591 Q CA 1.122 56.870 55.803 -0.093 0.000 0.850 591 Q CB -0.132 28.562 28.738 -0.073 0.000 0.901 591 Q HN 0.298 nan 8.270 nan 0.000 0.422 592 I N 0.891 121.377 120.570 -0.141 0.000 2.394 592 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 592 I C 2.069 178.137 176.117 -0.083 0.000 1.136 592 I CA 1.316 62.536 61.300 -0.133 0.000 1.425 592 I CB -0.203 37.772 38.000 -0.041 0.000 1.079 592 I HN 0.193 nan 8.210 nan 0.000 0.425 593 E N -0.167 119.988 120.200 -0.074 0.000 2.001 593 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 593 E C 2.394 178.993 176.600 -0.002 0.000 1.002 593 E CA 2.036 58.427 56.400 -0.016 0.000 0.819 593 E CB -0.236 29.441 29.700 -0.038 0.000 0.769 593 E HN 0.516 nan 8.360 nan 0.000 0.454 594 S N 0.472 116.158 115.700 -0.022 0.000 2.392 594 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 594 S C 2.106 176.707 174.600 0.002 0.000 1.041 594 S CA 1.738 59.934 58.200 -0.007 0.000 1.026 594 S CB -0.443 62.745 63.200 -0.019 0.000 0.845 594 S HN 0.337 nan 8.310 nan 0.000 0.465 595 M N 0.247 119.822 119.600 -0.042 0.000 2.435 595 M HA 0.021 4.500 4.480 -0.000 0.000 0.262 595 M C 1.669 177.991 176.300 0.036 0.000 1.065 595 M CA 1.336 56.596 55.300 -0.067 0.000 1.076 595 M CB -0.291 32.159 32.600 -0.251 0.000 1.403 595 M HN 0.452 nan 8.290 nan 0.000 0.454 596 I N -0.723 119.895 120.570 0.080 0.000 2.585 596 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 596 I C 2.004 178.228 176.117 0.177 0.000 1.129 596 I CA 0.424 61.852 61.300 0.215 0.000 1.455 596 I CB -0.241 37.882 38.000 0.204 0.000 1.111 596 I HN 0.152 nan 8.210 nan 0.000 0.433 597 E N 1.311 121.575 120.200 0.106 0.000 2.118 597 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 597 E C 2.148 178.802 176.600 0.089 0.000 0.992 597 E CA 1.342 57.789 56.400 0.080 0.000 0.804 597 E CB -0.500 29.230 29.700 0.050 0.000 0.741 597 E HN 0.434 nan 8.360 nan 0.000 0.458 598 A N 0.893 123.774 122.820 0.102 0.000 2.259 598 A HA -0.139 4.180 4.320 -0.000 0.000 0.212 598 A C 1.565 179.234 177.584 0.142 0.000 1.178 598 A CA 1.073 53.174 52.037 0.107 0.000 0.734 598 A CB -0.051 19.014 19.000 0.108 0.000 0.774 598 A HN 0.078 nan 8.150 nan 0.000 0.481 599 E N -2.422 117.883 120.200 0.175 0.000 2.550 599 E HA 0.056 4.406 4.350 -0.000 0.000 0.206 599 E C 1.709 178.370 176.600 0.102 0.000 0.845 599 E CA 0.561 57.072 56.400 0.185 0.000 1.461 599 E CB -0.187 29.747 29.700 0.390 0.000 1.452 599 E HN 0.402 nan 8.360 nan 0.000 0.780 600 S N 1.135 116.891 115.700 0.093 0.000 2.387 600 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 600 S C 2.003 176.618 174.600 0.024 0.000 1.026 600 S CA 1.149 59.371 58.200 0.036 0.000 0.972 600 S CB -0.005 63.221 63.200 0.044 0.000 0.814 600 S HN 0.096 nan 8.310 nan 0.000 0.477 601 S N 0.378 116.100 115.700 0.035 0.000 2.406 601 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 601 S C 1.790 176.401 174.600 0.018 0.000 1.020 601 S CA 0.604 58.819 58.200 0.024 0.000 0.965 601 S CB -0.119 63.097 63.200 0.027 0.000 0.798 601 S HN 0.295 nan 8.310 nan 0.000 0.488 602 V N 1.560 121.488 119.914 0.024 0.000 2.379 602 V HA 0.034 4.154 4.120 -0.000 0.000 0.245 602 V C 2.070 178.166 176.094 0.004 0.000 1.044 602 V CA 1.240 63.549 62.300 0.016 0.000 1.036 602 V CB -0.263 31.574 31.823 0.023 0.000 0.664 602 V HN 0.273 nan 8.190 nan 0.000 0.453 603 K N -0.641 119.758 120.400 -0.002 0.000 2.444 603 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 603 K C 1.027 177.614 176.600 -0.022 0.000 1.024 603 K CA 0.205 56.479 56.287 -0.021 0.000 1.077 603 K CB 0.045 32.518 32.500 -0.045 0.000 0.833 603 K HN 0.590 nan 8.250 nan 0.000 0.517 604 E N -0.511 119.682 120.200 -0.011 0.000 4.908 604 E HA -0.283 4.067 4.350 -0.000 0.000 0.164 604 E C 0.447 177.040 176.600 -0.012 0.000 1.196 604 E CA 1.758 58.152 56.400 -0.009 0.000 2.347 604 E CB -0.835 28.859 29.700 -0.010 0.000 1.786 604 E HN 0.259 nan 8.360 nan 0.000 0.456 605 K N 2.098 122.483 120.400 -0.025 0.000 2.098 605 K HA 0.183 4.503 4.320 -0.000 0.000 0.261 605 K C -0.552 176.026 176.600 -0.037 0.000 0.987 605 K CA -0.212 56.058 56.287 -0.029 0.000 0.916 605 K CB 1.149 33.626 32.500 -0.038 0.000 1.039 605 K HN -0.011 nan 8.250 nan 0.000 0.455 606 D N 2.750 123.136 120.400 -0.024 0.000 2.455 606 D HA -0.057 4.583 4.640 -0.000 0.000 0.241 606 D C 0.458 176.714 176.300 -0.073 0.000 1.138 606 D CA 0.319 54.307 54.000 -0.020 0.000 0.877 606 D CB 0.585 41.393 40.800 0.012 0.000 1.187 606 D HN 0.398 nan 8.370 nan 0.000 0.451 607 M N 2.585 122.115 119.600 -0.116 0.000 2.313 607 M HA 0.017 4.497 4.480 -0.000 0.000 0.273 607 M C 1.841 177.959 176.300 -0.305 0.000 1.049 607 M CA 0.162 55.264 55.300 -0.331 0.000 1.004 607 M CB -0.604 31.646 32.600 -0.584 0.000 1.461 607 M HN 0.646 nan 8.290 nan 0.000 0.514 608 T N -0.660 113.872 114.554 -0.036 0.000 2.720 608 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 608 T C 1.783 176.475 174.700 -0.015 0.000 1.037 608 T CA 1.466 63.627 62.100 0.100 0.000 1.144 608 T CB -0.042 68.944 68.868 0.197 0.000 0.864 608 T HN 0.362 nan 8.240 nan 0.000 0.444 609 K N 0.466 120.842 120.400 -0.041 0.000 2.025 609 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 609 K C 2.759 179.334 176.600 -0.041 0.000 1.049 609 K CA 1.165 57.435 56.287 -0.029 0.000 0.933 609 K CB -0.127 32.417 32.500 0.073 0.000 0.714 609 K HN 0.293 nan 8.250 nan 0.000 0.438 610 E N 0.562 120.690 120.200 -0.120 0.000 2.048 610 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 610 E C 1.997 178.573 176.600 -0.039 0.000 1.021 610 E CA 1.542 57.856 56.400 -0.144 0.000 0.825 610 E CB -0.245 29.262 29.700 -0.323 0.000 0.756 610 E HN 0.128 nan 8.360 nan 0.000 0.454 611 F N 0.094 120.004 119.950 -0.066 0.000 2.026 611 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 611 F C 2.486 178.179 175.800 -0.178 0.000 1.133 611 F CA 0.944 58.865 58.000 -0.131 0.000 1.188 611 F CB -1.354 37.514 39.000 -0.221 0.000 0.968 611 F HN 0.029 nan 8.300 nan 0.000 0.476 612 F N 0.254 120.221 119.950 0.027 0.000 2.451 612 F HA -0.108 4.419 4.527 0.000 0.000 0.299 612 F C 2.198 177.987 175.800 -0.018 0.000 1.101 612 F CA 0.990 58.924 58.000 -0.110 0.000 1.436 612 F CB -0.463 38.186 39.000 -0.586 0.000 1.074 612 F HN 0.035 nan 8.300 nan 0.000 0.553 613 E N -0.293 119.999 120.200 0.154 0.000 2.364 613 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 613 E C 0.709 177.372 176.600 0.106 0.000 0.990 613 E CA 0.620 57.107 56.400 0.145 0.000 0.886 613 E CB 0.033 29.808 29.700 0.125 0.000 0.866 613 E HN 0.516 nan 8.360 nan 0.000 0.493 614 N N -0.427 118.330 118.700 0.094 0.000 2.505 614 N HA 0.053 4.793 4.740 -0.000 0.000 0.240 614 N C -0.054 175.506 175.510 0.083 0.000 1.677 614 N CA -0.246 52.850 53.050 0.076 0.000 1.492 614 N CB 0.960 39.479 38.487 0.053 0.000 0.839 614 N HN -0.193 nan 8.380 nan 0.000 1.028 615 K N -0.682 119.766 120.400 0.078 0.000 2.245 615 K HA 0.616 4.936 4.320 -0.000 0.000 0.234 615 K C -0.551 176.120 176.600 0.118 0.000 1.021 615 K CA -0.109 56.219 56.287 0.069 0.000 0.898 615 K CB 1.096 33.613 32.500 0.029 0.000 1.163 615 K HN 0.525 nan 8.250 nan 0.000 0.459 616 S N 0.308 116.031 115.700 0.037 0.000 2.669 616 S HA -0.117 4.353 4.470 -0.000 0.000 0.257 616 S C -0.635 173.854 174.600 -0.185 0.000 1.483 616 S CA 0.451 58.615 58.200 -0.061 0.000 0.832 616 S CB -1.337 61.977 63.200 0.190 0.000 1.116 616 S HN 0.759 nan 8.310 nan 0.000 0.790 617 E N 1.236 121.394 120.200 -0.070 0.000 3.265 617 E HA 0.074 4.424 4.350 -0.000 0.000 0.262 617 E C 0.464 176.980 176.600 -0.141 0.000 1.480 617 E CA 0.911 57.292 56.400 -0.032 0.000 1.548 617 E CB -0.335 29.361 29.700 -0.007 0.000 1.330 617 E HN 0.461 nan 8.360 nan 0.000 0.431 618 T N 0.558 114.863 114.554 -0.414 0.000 3.182 618 T HA 0.129 4.479 4.350 -0.000 0.000 0.277 618 T C -1.111 173.251 174.700 -0.562 0.000 1.013 618 T CA -0.408 61.407 62.100 -0.476 0.000 0.900 618 T CB -0.121 68.437 68.868 -0.516 0.000 1.098 618 T HN 0.244 nan 8.240 nan 0.000 0.543 619 W N 2.225 123.440 121.300 -0.141 0.000 2.417 619 W HA 0.538 5.198 4.660 -0.000 0.000 0.315 619 W C -3.106 173.339 176.519 -0.125 0.000 1.045 619 W CA -3.409 53.851 57.345 -0.141 0.000 1.221 619 W CB -0.104 29.249 29.460 -0.178 0.000 1.309 619 W HN -0.168 nan 8.180 nan 0.000 0.453 620 P HA 0.151 nan 4.420 nan 0.000 0.271 620 P C 0.577 177.860 177.300 -0.028 0.000 1.216 620 P CA 0.089 63.182 63.100 -0.011 0.000 0.771 620 P CB 0.718 32.383 31.700 -0.059 0.000 0.864 621 I N -0.320 120.214 120.570 -0.059 0.000 4.665 621 I HA 0.545 4.715 4.170 -0.000 0.000 0.360 621 I C 0.342 176.394 176.117 -0.109 0.000 1.259 621 I CA -0.316 60.929 61.300 -0.092 0.000 1.301 621 I CB 0.789 38.752 38.000 -0.063 0.000 1.746 621 I HN 0.368 nan 8.210 nan 0.000 0.598 622 G N 0.750 109.493 108.800 -0.096 0.000 2.576 622 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 622 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 622 G C -1.992 172.876 174.900 -0.052 0.000 1.442 622 G CA -0.381 44.678 45.100 -0.068 0.000 0.792 622 G HN 0.013 nan 8.290 nan 0.000 0.491 623 E N -0.567 119.632 120.200 -0.002 0.000 2.244 623 E HA 0.721 5.071 4.350 -0.000 0.000 0.266 623 E C -0.350 176.276 176.600 0.042 0.000 0.914 623 E CA -0.653 55.764 56.400 0.030 0.000 0.794 623 E CB 2.248 31.996 29.700 0.080 0.000 1.210 623 E HN 0.731 nan 8.360 nan 0.000 0.414 624 S N 0.488 116.214 115.700 0.044 0.000 2.705 624 S HA 0.464 4.934 4.470 -0.000 0.000 0.280 624 S C -2.304 172.323 174.600 0.045 0.000 1.174 624 S CA -1.099 57.127 58.200 0.043 0.000 0.823 624 S CB 1.382 64.600 63.200 0.031 0.000 1.162 624 S HN 0.090 nan 8.310 nan 0.000 0.487 625 P HA -0.007 nan 4.420 nan 0.000 0.216 625 P C 0.665 177.985 177.300 0.033 0.000 1.150 625 P CA 1.358 64.480 63.100 0.037 0.000 0.837 625 P CB -0.074 31.645 31.700 0.032 0.000 0.786 626 K N -1.434 118.984 120.400 0.030 0.000 2.365 626 K HA 0.217 4.537 4.320 -0.000 0.000 0.199 626 K C 1.301 177.920 176.600 0.032 0.000 1.045 626 K CA 0.652 56.954 56.287 0.026 0.000 0.962 626 K CB -0.321 32.191 32.500 0.019 0.000 0.759 626 K HN 0.222 nan 8.250 nan 0.000 0.469 627 G N 1.351 110.176 108.800 0.042 0.000 2.418 627 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 627 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 627 G C -0.619 174.304 174.900 0.038 0.000 1.202 627 G CA -0.411 44.726 45.100 0.063 0.000 1.061 627 G HN 0.141 nan 8.290 nan 0.000 0.563 628 M N 0.795 120.413 119.600 0.029 0.000 2.219 628 M HA 0.502 4.982 4.480 -0.000 0.000 0.340 628 M C 0.022 176.290 176.300 -0.054 0.000 1.135 628 M CA 0.700 55.952 55.300 -0.081 0.000 0.976 628 M CB 0.265 32.798 32.600 -0.112 0.000 1.713 628 M HN 0.928 nan 8.290 nan 0.000 0.457 629 E N 2.939 123.095 120.200 -0.072 0.000 2.343 629 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 629 E C -1.701 174.873 176.600 -0.043 0.000 0.910 629 E CA -0.447 55.928 56.400 -0.042 0.000 0.757 629 E CB 1.484 31.170 29.700 -0.023 0.000 1.218 629 E HN 0.767 nan 8.360 nan 0.000 0.435 630 E N 0.848 121.032 120.200 -0.027 0.000 2.339 630 E HA 0.849 5.199 4.350 -0.000 0.000 0.262 630 E C -0.624 175.983 176.600 0.011 0.000 0.934 630 E CA -1.515 54.879 56.400 -0.011 0.000 0.802 630 E CB 2.181 31.864 29.700 -0.029 0.000 1.275 630 E HN 0.496 nan 8.360 nan 0.000 0.427 631 G N 0.165 108.997 108.800 0.054 0.000 2.673 631 G HA2 0.378 4.338 3.960 -0.000 0.000 0.292 631 G HA3 0.378 4.338 3.960 -0.000 0.000 0.292 631 G C -0.790 174.196 174.900 0.142 0.000 1.450 631 G CA -0.633 44.502 45.100 0.060 0.000 0.837 631 G HN 0.445 nan 8.290 nan 0.000 0.505 632 S N -0.153 115.600 115.700 0.088 0.000 2.632 632 S HA 0.335 4.805 4.470 -0.000 0.000 0.267 632 S C 1.693 176.272 174.600 -0.035 0.000 1.276 632 S CA -0.245 58.017 58.200 0.102 0.000 0.998 632 S CB 0.857 64.089 63.200 0.053 0.000 0.953 632 S HN 0.674 nan 8.310 nan 0.000 0.547 633 I N 1.501 121.973 120.570 -0.163 0.000 2.290 633 I HA -0.125 4.044 4.170 -0.000 0.000 0.253 633 I C 2.545 178.520 176.117 -0.237 0.000 1.112 633 I CA 1.826 62.854 61.300 -0.454 0.000 1.377 633 I CB -1.759 35.774 38.000 -0.778 0.000 1.060 633 I HN 0.870 nan 8.210 nan 0.000 0.428 634 G N 0.886 109.638 108.800 -0.081 0.000 2.511 634 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 634 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 634 G C 1.698 176.596 174.900 -0.004 0.000 1.218 634 G CA 0.937 46.069 45.100 0.054 0.000 0.788 634 G HN 0.402 nan 8.290 nan 0.000 0.560 635 K N -0.032 120.351 120.400 -0.029 0.000 2.044 635 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 635 K C 2.589 179.145 176.600 -0.074 0.000 1.049 635 K CA 1.342 57.602 56.287 -0.044 0.000 0.927 635 K CB -0.585 31.896 32.500 -0.032 0.000 0.713 635 K HN 0.201 nan 8.250 nan 0.000 0.443 636 V N 1.558 121.394 119.914 -0.130 0.000 2.252 636 V HA -0.378 3.741 4.120 -0.000 0.000 0.249 636 V C 2.563 178.604 176.094 -0.089 0.000 1.056 636 V CA 1.843 64.030 62.300 -0.189 0.000 1.022 636 V CB -0.650 30.908 31.823 -0.442 0.000 0.641 636 V HN 0.469 nan 8.190 nan 0.000 0.445 637 C N -0.496 118.791 119.300 -0.021 0.000 2.385 637 C HA -0.229 4.231 4.460 -0.000 0.000 0.275 637 C C 2.931 177.970 174.990 0.081 0.000 1.207 637 C CA 1.527 60.636 59.018 0.151 0.000 1.760 637 C CB -1.243 26.600 27.740 0.171 0.000 2.051 637 C HN 0.509 nan 8.230 nan 0.000 0.467 638 R N -0.392 120.097 120.500 -0.019 0.000 2.062 638 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 638 R C 2.268 178.535 176.300 -0.055 0.000 1.128 638 R CA 1.786 57.852 56.100 -0.056 0.000 0.960 638 R CB -0.722 29.528 30.300 -0.083 0.000 0.855 638 R HN 0.519 nan 8.270 nan 0.000 0.432 639 T N 1.757 116.276 114.554 -0.057 0.000 2.720 639 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 639 T C 1.812 176.568 174.700 0.094 0.000 1.037 639 T CA 1.091 63.171 62.100 -0.033 0.000 1.144 639 T CB -0.129 68.725 68.868 -0.024 0.000 0.864 639 T HN 0.137 nan 8.240 nan 0.000 0.444 640 L N 0.386 121.656 121.223 0.079 0.000 2.141 640 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 640 L C 2.502 179.479 176.870 0.177 0.000 1.094 640 L CA 0.789 55.703 54.840 0.123 0.000 0.763 640 L CB -0.541 41.562 42.059 0.073 0.000 0.908 640 L HN 0.282 nan 8.230 nan 0.000 0.437 641 L N -0.064 121.259 121.223 0.168 0.000 2.005 641 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 641 L C 2.828 179.800 176.870 0.169 0.000 1.072 641 L CA 1.637 56.584 54.840 0.179 0.000 0.744 641 L CB -0.418 41.715 42.059 0.124 0.000 0.895 641 L HN 0.252 nan 8.230 nan 0.000 0.433 642 A N 0.097 122.970 122.820 0.089 0.000 1.873 642 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 642 A C 2.355 180.190 177.584 0.418 0.000 1.193 642 A CA 2.383 54.458 52.037 0.063 0.000 0.629 642 A CB -0.687 18.006 19.000 -0.511 0.000 0.826 642 A HN 0.463 nan 8.150 nan 0.000 0.447 643 K N -0.586 120.162 120.400 0.579 0.000 2.020 643 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 643 K C 2.402 179.279 176.600 0.461 0.000 1.050 643 K CA 1.781 58.444 56.287 0.626 0.000 0.929 643 K CB -0.331 32.447 32.500 0.463 0.000 0.714 643 K HN 0.431 nan 8.250 nan 0.000 0.443 644 S N -0.143 115.748 115.700 0.317 0.000 2.383 644 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 644 S C 1.879 176.615 174.600 0.227 0.000 1.030 644 S CA 1.443 59.787 58.200 0.240 0.000 1.002 644 S CB -0.165 63.142 63.200 0.179 0.000 0.829 644 S HN 0.246 nan 8.310 nan 0.000 0.467 645 V N 0.794 120.865 119.914 0.261 0.000 2.379 645 V HA -0.029 4.090 4.120 -0.000 0.000 0.245 645 V C 2.083 178.297 176.094 0.200 0.000 1.044 645 V CA 1.558 64.000 62.300 0.236 0.000 1.036 645 V CB -0.782 31.214 31.823 0.288 0.000 0.664 645 V HN 0.467 nan 8.190 nan 0.000 0.453 646 F N 1.094 120.991 119.950 -0.088 0.000 2.186 646 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 646 F C 2.346 177.835 175.800 -0.518 0.000 1.090 646 F CA 0.987 58.698 58.000 -0.481 0.000 1.307 646 F CB -0.919 37.417 39.000 -1.106 0.000 1.019 646 F HN 0.214 nan 8.300 nan 0.000 0.489 647 N N -0.542 118.233 118.700 0.125 0.000 2.094 647 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 647 N C 2.183 177.754 175.510 0.101 0.000 1.023 647 N CA 1.637 54.876 53.050 0.314 0.000 0.857 647 N CB -0.736 37.950 38.487 0.333 0.000 1.013 647 N HN 0.201 nan 8.380 nan 0.000 0.426 648 S N -0.236 115.475 115.700 0.020 0.000 2.395 648 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 648 S C 1.683 176.194 174.600 -0.148 0.000 1.027 648 S CA 0.104 58.281 58.200 -0.038 0.000 0.965 648 S CB -0.012 63.185 63.200 -0.005 0.000 0.812 648 S HN 0.047 nan 8.310 nan 0.000 0.482 649 L N 0.357 121.399 121.223 -0.301 0.000 2.217 649 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 649 L C 0.549 176.983 176.870 -0.726 0.000 1.107 649 L CA 1.485 55.954 54.840 -0.618 0.000 0.783 649 L CB -0.740 40.742 42.059 -0.963 0.000 0.919 649 L HN 0.416 nan 8.230 nan 0.000 0.442 650 Y N -1.135 118.968 120.300 -0.328 0.000 2.716 650 Y HA 0.538 5.088 4.550 -0.000 0.000 0.260 650 Y C 0.927 176.817 175.900 -0.017 0.000 1.141 650 Y CA -1.002 56.977 58.100 -0.201 0.000 1.168 650 Y CB -0.451 37.842 38.460 -0.279 0.000 1.189 650 Y HN -0.049 nan 8.280 nan 0.000 0.549 651 A N 1.445 124.302 122.820 0.062 0.000 2.584 651 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 651 A C 0.551 178.187 177.584 0.087 0.000 1.043 651 A CA 1.164 53.247 52.037 0.076 0.000 0.756 651 A CB -0.266 18.741 19.000 0.011 0.000 0.963 651 A HN 0.464 nan 8.150 nan 0.000 0.511 652 S N 1.493 117.250 115.700 0.095 0.000 2.578 652 S HA 0.618 5.088 4.470 -0.000 0.000 0.272 652 S C -2.707 171.928 174.600 0.059 0.000 1.145 652 S CA -0.758 57.486 58.200 0.074 0.000 0.835 652 S CB 1.234 64.483 63.200 0.083 0.000 1.104 652 S HN 0.221 nan 8.310 nan 0.000 0.458 653 P HA -0.110 nan 4.420 nan 0.000 0.215 653 P C 1.538 178.858 177.300 0.034 0.000 1.153 653 P CA 1.436 64.557 63.100 0.035 0.000 0.853 653 P CB -0.043 31.674 31.700 0.027 0.000 0.788 654 Q N -0.982 118.834 119.800 0.027 0.000 2.156 654 Q HA -0.229 4.111 4.340 -0.000 0.000 0.211 654 Q C 2.105 178.127 176.000 0.037 0.000 0.995 654 Q CA 1.393 57.205 55.803 0.015 0.000 0.877 654 Q CB -0.983 27.745 28.738 -0.017 0.000 0.920 654 Q HN 0.217 nan 8.270 nan 0.000 0.416 655 L N 1.043 122.298 121.223 0.054 0.000 2.072 655 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 655 L C 2.128 179.060 176.870 0.103 0.000 1.079 655 L CA 1.676 56.569 54.840 0.088 0.000 0.752 655 L CB -0.349 41.798 42.059 0.147 0.000 0.906 655 L HN 0.061 nan 8.230 nan 0.000 0.436 656 E N 0.051 120.292 120.200 0.069 0.000 2.070 656 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 656 E C 2.024 178.642 176.600 0.031 0.000 1.004 656 E CA 1.398 57.823 56.400 0.042 0.000 0.805 656 E CB -0.901 28.814 29.700 0.024 0.000 0.744 656 E HN 0.637 nan 8.360 nan 0.000 0.451 657 G N 0.892 109.714 108.800 0.037 0.000 2.552 657 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 657 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 657 G C 1.506 176.413 174.900 0.011 0.000 1.240 657 G CA 0.832 45.943 45.100 0.019 0.000 0.796 657 G HN 0.278 nan 8.290 nan 0.000 0.568 658 F N 2.236 122.126 119.950 -0.099 0.000 2.063 658 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 658 F C 3.000 178.717 175.800 -0.138 0.000 1.105 658 F CA 2.179 60.092 58.000 -0.144 0.000 1.215 658 F CB -0.484 38.410 39.000 -0.176 0.000 0.972 658 F HN 0.173 nan 8.300 nan 0.000 0.483 659 S N 0.615 116.302 115.700 -0.022 0.000 2.365 659 S HA -0.272 4.198 4.470 -0.000 0.000 0.221 659 S C 2.332 176.820 174.600 -0.186 0.000 1.037 659 S CA 1.493 59.631 58.200 -0.103 0.000 1.060 659 S CB -1.293 61.918 63.200 0.019 0.000 0.974 659 S HN 0.600 nan 8.310 nan 0.000 0.427 660 A N 1.832 124.585 122.820 -0.113 0.000 1.903 660 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 660 A C 2.084 179.576 177.584 -0.154 0.000 1.191 660 A CA 1.756 53.731 52.037 -0.103 0.000 0.638 660 A CB -0.567 18.396 19.000 -0.061 0.000 0.823 660 A HN 0.436 nan 8.150 nan 0.000 0.451 661 E N 0.011 120.085 120.200 -0.210 0.000 2.112 661 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 661 E C 2.380 178.752 176.600 -0.380 0.000 0.979 661 E CA 1.321 57.578 56.400 -0.238 0.000 0.814 661 E CB -0.530 29.045 29.700 -0.209 0.000 0.762 661 E HN 0.782 nan 8.360 nan 0.000 0.460 662 S N 0.558 115.883 115.700 -0.625 0.000 2.461 662 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 662 S C 1.968 176.308 174.600 -0.434 0.000 1.005 662 S CA 0.170 57.878 58.200 -0.819 0.000 0.942 662 S CB 0.016 62.315 63.200 -1.501 0.000 0.776 662 S HN 0.065 nan 8.310 nan 0.000 0.514 663 R N 1.614 121.939 120.500 -0.291 0.000 2.073 663 R HA -0.033 4.306 4.340 -0.000 0.000 0.234 663 R C 2.239 178.471 176.300 -0.114 0.000 1.134 663 R CA 1.645 57.655 56.100 -0.150 0.000 0.952 663 R CB -0.191 30.037 30.300 -0.120 0.000 0.850 663 R HN 0.453 nan 8.270 nan 0.000 0.433 664 K N 0.275 120.591 120.400 -0.140 0.000 2.009 664 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 664 K C 2.013 178.551 176.600 -0.103 0.000 1.049 664 K CA 1.347 57.557 56.287 -0.128 0.000 0.929 664 K CB -0.364 32.071 32.500 -0.108 0.000 0.714 664 K HN 0.058 nan 8.250 nan 0.000 0.440 665 L N 1.396 122.552 121.223 -0.112 0.000 2.127 665 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 665 L C 2.011 179.020 176.870 0.231 0.000 1.089 665 L CA 1.297 56.132 54.840 -0.008 0.000 0.757 665 L CB -0.477 41.429 42.059 -0.255 0.000 0.899 665 L HN 0.149 nan 8.230 nan 0.000 0.434 666 L N -1.173 120.192 121.223 0.236 0.000 2.005 666 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 666 L C 2.353 179.313 176.870 0.150 0.000 1.072 666 L CA 1.714 56.743 54.840 0.314 0.000 0.744 666 L CB -0.536 41.626 42.059 0.170 0.000 0.895 666 L HN 0.256 nan 8.230 nan 0.000 0.433 667 L N -0.718 120.529 121.223 0.041 0.000 1.978 667 L HA -0.319 4.021 4.340 -0.000 0.000 0.218 667 L C 2.575 179.447 176.870 0.004 0.000 1.075 667 L CA 2.110 56.947 54.840 -0.005 0.000 0.767 667 L CB -0.657 41.362 42.059 -0.066 0.000 0.890 667 L HN 0.297 nan 8.230 nan 0.000 0.434 668 I N -0.895 119.664 120.570 -0.019 0.000 2.151 668 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 668 I C 2.431 178.581 176.117 0.055 0.000 1.080 668 I CA 1.309 62.599 61.300 -0.016 0.000 1.339 668 I CB -0.290 37.694 38.000 -0.027 0.000 1.039 668 I HN 0.036 nan 8.210 nan 0.000 0.409 669 V N 0.056 120.050 119.914 0.133 0.000 2.407 669 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 669 V C 2.401 178.547 176.094 0.087 0.000 1.055 669 V CA 1.772 64.148 62.300 0.128 0.000 1.049 669 V CB -0.687 31.256 31.823 0.200 0.000 0.662 669 V HN 0.478 nan 8.190 nan 0.000 0.455 670 Q N -0.414 119.460 119.800 0.123 0.000 2.050 670 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 670 Q C 2.474 178.495 176.000 0.035 0.000 0.980 670 Q CA 1.821 57.679 55.803 0.092 0.000 0.840 670 Q CB -0.408 28.382 28.738 0.086 0.000 0.898 670 Q HN 0.677 nan 8.270 nan 0.000 0.424 671 A N 1.360 124.190 122.820 0.016 0.000 1.842 671 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 671 A C 2.107 179.684 177.584 -0.012 0.000 1.206 671 A CA 1.505 53.537 52.037 -0.009 0.000 0.630 671 A CB -1.123 17.860 19.000 -0.028 0.000 0.839 671 A HN 0.340 nan 8.150 nan 0.000 0.447 672 L N -1.012 120.206 121.223 -0.008 0.000 2.089 672 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 672 L C 2.829 179.690 176.870 -0.014 0.000 1.079 672 L CA 2.093 56.927 54.840 -0.011 0.000 0.758 672 L CB -0.560 41.501 42.059 0.003 0.000 0.891 672 L HN 0.552 nan 8.230 nan 0.000 0.433 673 R N 0.522 121.014 120.500 -0.012 0.000 2.127 673 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 673 R C 0.941 177.233 176.300 -0.013 0.000 1.134 673 R CA 1.972 58.060 56.100 -0.021 0.000 0.975 673 R CB -0.067 30.220 30.300 -0.021 0.000 0.865 673 R HN 0.343 nan 8.270 nan 0.000 0.447 674 D N 0.237 120.631 120.400 -0.009 0.000 2.325 674 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 674 D C -0.589 175.702 176.300 -0.015 0.000 1.096 674 D CA 0.108 54.102 54.000 -0.009 0.000 0.844 674 D CB 0.281 41.077 40.800 -0.007 0.000 0.925 674 D HN 0.196 nan 8.370 nan 0.000 0.513 675 N N 0.456 119.145 118.700 -0.018 0.000 2.746 675 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 675 N C -1.243 174.239 175.510 -0.046 0.000 1.055 675 N CA 0.391 53.426 53.050 -0.026 0.000 0.699 675 N CB -0.973 37.506 38.487 -0.013 0.000 0.919 675 N HN 0.197 nan 8.380 nan 0.000 0.548 676 L N 0.456 121.648 121.223 -0.052 0.000 2.365 676 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 676 L C 0.415 177.232 176.870 -0.088 0.000 1.000 676 L CA -0.594 54.205 54.840 -0.068 0.000 0.819 676 L CB 1.769 43.800 42.059 -0.048 0.000 1.284 676 L HN 0.044 nan 8.230 nan 0.000 0.418 677 E N 3.894 124.022 120.200 -0.121 0.000 2.180 677 E HA 0.314 4.664 4.350 -0.000 0.000 0.283 677 E C -1.907 174.645 176.600 -0.080 0.000 1.061 677 E CA -1.463 54.861 56.400 -0.127 0.000 0.861 677 E CB 1.079 30.665 29.700 -0.190 0.000 1.056 677 E HN 0.297 nan 8.360 nan 0.000 0.407 678 P HA 0.156 nan 4.420 nan 0.000 0.219 678 P C -0.209 177.066 177.300 -0.041 0.000 1.150 678 P CA 0.890 63.951 63.100 -0.065 0.000 0.814 678 P CB 0.183 31.837 31.700 -0.076 0.000 0.787 679 G N -2.166 106.627 108.800 -0.012 0.000 2.423 679 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 679 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 679 G C -0.815 174.134 174.900 0.081 0.000 1.309 679 G CA -0.780 44.333 45.100 0.021 0.000 0.950 679 G HN -0.088 nan 8.290 nan 0.000 0.587 680 T N 1.149 115.752 114.554 0.080 0.000 2.754 680 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 680 T C -0.590 174.213 174.700 0.171 0.000 0.923 680 T CA 0.959 63.119 62.100 0.099 0.000 1.164 680 T CB -0.229 68.673 68.868 0.057 0.000 0.873 680 T HN 0.989 nan 8.240 nan 0.000 0.537 681 F N 3.199 123.151 119.950 0.004 0.000 2.574 681 F HA 0.339 4.866 4.527 -0.000 0.000 0.313 681 F C -0.536 175.271 175.800 0.011 0.000 1.130 681 F CA -1.682 56.322 58.000 0.007 0.000 0.936 681 F CB 1.605 40.611 39.000 0.010 0.000 1.219 681 F HN 0.292 nan 8.300 nan 0.000 0.445 682 D N 6.369 126.348 120.400 -0.703 0.000 2.489 682 D HA 0.025 4.665 4.640 -0.000 0.000 0.237 682 D C 1.171 177.108 176.300 -0.604 0.000 1.212 682 D CA 0.509 54.196 54.000 -0.521 0.000 1.058 682 D CB 0.129 40.691 40.800 -0.396 0.000 1.098 682 D HN 0.780 nan 8.370 nan 0.000 0.509 683 L N 2.650 123.749 121.223 -0.208 0.000 2.017 683 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 683 L C 2.113 179.038 176.870 0.092 0.000 1.073 683 L CA 1.527 56.430 54.840 0.105 0.000 0.745 683 L CB -0.363 41.826 42.059 0.216 0.000 0.894 683 L HN 0.526 nan 8.230 nan 0.000 0.432 684 G N -1.036 107.749 108.800 -0.025 0.000 2.450 684 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 684 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 684 G C 1.442 176.354 174.900 0.020 0.000 1.130 684 G CA 0.678 45.760 45.100 -0.031 0.000 0.760 684 G HN 0.559 nan 8.290 nan 0.000 0.557 685 G N 0.947 109.710 108.800 -0.061 0.000 2.421 685 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.216 685 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.216 685 G C 1.726 176.613 174.900 -0.022 0.000 1.171 685 G CA 1.034 46.089 45.100 -0.077 0.000 0.775 685 G HN 0.404 nan 8.290 nan 0.000 0.543 686 L N -0.367 120.855 121.223 -0.001 0.000 2.013 686 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 686 L C 2.639 179.557 176.870 0.081 0.000 1.073 686 L CA 1.716 56.612 54.840 0.092 0.000 0.753 686 L CB -0.770 41.456 42.059 0.279 0.000 0.890 686 L HN 0.365 nan 8.230 nan 0.000 0.432 687 Y N 0.101 120.392 120.300 -0.015 0.000 2.151 687 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 687 Y C 2.643 178.525 175.900 -0.029 0.000 1.166 687 Y CA 1.857 59.943 58.100 -0.024 0.000 1.163 687 Y CB -0.174 38.281 38.460 -0.008 0.000 0.974 687 Y HN 0.337 nan 8.280 nan 0.000 0.511 688 E N -0.242 120.031 120.200 0.120 0.000 2.058 688 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 688 E C 2.438 179.046 176.600 0.014 0.000 0.997 688 E CA 0.972 57.403 56.400 0.052 0.000 0.801 688 E CB -0.319 29.395 29.700 0.024 0.000 0.746 688 E HN 0.498 nan 8.360 nan 0.000 0.450 689 A N 1.320 124.138 122.820 -0.003 0.000 1.892 689 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 689 A C 2.182 179.741 177.584 -0.042 0.000 1.188 689 A CA 1.403 53.426 52.037 -0.024 0.000 0.631 689 A CB -0.711 18.271 19.000 -0.030 0.000 0.822 689 A HN 0.171 nan 8.150 nan 0.000 0.447 690 I N -0.539 119.980 120.570 -0.085 0.000 2.142 690 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 690 I C 2.317 178.420 176.117 -0.023 0.000 1.078 690 I CA 1.725 62.958 61.300 -0.111 0.000 1.343 690 I CB -0.505 37.324 38.000 -0.284 0.000 1.046 690 I HN 0.426 nan 8.210 nan 0.000 0.405 691 E N 0.586 120.771 120.200 -0.024 0.000 2.418 691 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 691 E C 1.680 178.279 176.600 -0.001 0.000 1.026 691 E CA 0.747 57.147 56.400 0.000 0.000 0.862 691 E CB -0.066 29.651 29.700 0.028 0.000 0.799 691 E HN 0.631 nan 8.360 nan 0.000 0.518 692 E N -0.157 120.042 120.200 -0.001 0.000 2.442 692 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 692 E C 1.333 177.930 176.600 -0.004 0.000 1.030 692 E CA 0.351 56.750 56.400 -0.003 0.000 0.869 692 E CB 0.061 29.760 29.700 -0.002 0.000 0.857 692 E HN 0.132 nan 8.360 nan 0.000 0.505 693 C N 1.041 120.344 119.300 0.005 0.000 2.696 693 C HA 0.272 4.732 4.460 -0.000 0.000 0.264 693 C C 0.929 175.899 174.990 -0.032 0.000 1.288 693 C CA -0.340 58.683 59.018 0.008 0.000 1.717 693 C CB -0.846 26.931 27.740 0.062 0.000 1.893 693 C HN 0.374 nan 8.230 nan 0.000 0.577 694 L N 1.207 122.404 121.223 -0.043 0.000 2.397 694 L HA 0.357 4.696 4.340 -0.000 0.000 0.263 694 L C 0.538 177.363 176.870 -0.075 0.000 1.136 694 L CA 0.119 54.903 54.840 -0.094 0.000 1.019 694 L CB -0.102 41.901 42.059 -0.094 0.000 1.352 694 L HN 0.302 nan 8.230 nan 0.000 0.420 695 I N 1.015 121.540 120.570 -0.074 0.000 3.393 695 I HA 0.101 4.271 4.170 -0.000 0.000 0.250 695 I C 1.197 177.278 176.117 -0.059 0.000 1.122 695 I CA 0.445 61.713 61.300 -0.053 0.000 1.484 695 I CB 0.224 38.204 38.000 -0.034 0.000 1.468 695 I HN 0.657 nan 8.210 nan 0.000 0.461 696 N N -1.885 116.777 118.700 -0.063 0.000 1.938 696 N HA 0.002 4.742 4.740 -0.000 0.000 0.225 696 N C -0.242 175.230 175.510 -0.063 0.000 1.400 696 N CA -0.261 52.756 53.050 -0.055 0.000 0.772 696 N CB -0.214 38.260 38.487 -0.021 0.000 1.124 696 N HN 0.056 nan 8.380 nan 0.000 0.513 697 D N 2.459 122.809 120.400 -0.083 0.000 2.371 697 D HA 0.095 4.735 4.640 -0.000 0.000 0.256 697 D C -1.307 174.885 176.300 -0.180 0.000 1.193 697 D CA -1.304 52.646 54.000 -0.084 0.000 0.881 697 D CB 1.936 42.701 40.800 -0.058 0.000 1.143 697 D HN 0.055 nan 8.370 nan 0.000 0.473 698 P HA -0.125 nan 4.420 nan 0.000 0.217 698 P C 1.685 178.711 177.300 -0.456 0.000 1.150 698 P CA 0.801 63.677 63.100 -0.373 0.000 0.832 698 P CB -0.022 31.422 31.700 -0.427 0.000 0.787 699 W N 0.976 121.867 121.300 -0.681 0.000 2.379 699 W HA -0.136 4.524 4.660 -0.000 0.000 0.307 699 W C 1.715 177.893 176.519 -0.567 0.000 1.200 699 W CA 0.628 57.575 57.345 -0.663 0.000 1.297 699 W CB -0.454 28.638 29.460 -0.613 0.000 1.140 699 W HN -0.279 nan 8.180 nan 0.000 0.507 700 V N 2.005 121.592 119.914 -0.545 0.000 2.343 700 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 700 V C 2.434 178.021 176.094 -0.846 0.000 1.051 700 V CA 1.877 63.717 62.300 -0.768 0.000 1.036 700 V CB -0.995 30.542 31.823 -0.477 0.000 0.654 700 V HN 0.217 nan 8.190 nan 0.000 0.451 701 L N -0.955 119.909 121.223 -0.598 0.000 2.131 701 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 701 L C 2.406 178.902 176.870 -0.622 0.000 1.092 701 L CA 1.307 55.836 54.840 -0.520 0.000 0.759 701 L CB -0.522 41.311 42.059 -0.378 0.000 0.903 701 L HN 0.342 nan 8.230 nan 0.000 0.435 702 L N 0.102 120.850 121.223 -0.793 0.000 1.976 702 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 702 L C 2.237 178.373 176.870 -1.224 0.000 1.071 702 L CA 1.872 56.086 54.840 -1.043 0.000 0.746 702 L CB -0.324 41.001 42.059 -1.225 0.000 0.890 702 L HN 0.349 nan 8.230 nan 0.000 0.432 703 N N 0.226 118.155 118.700 -1.285 0.000 2.137 703 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 703 N C 1.753 177.055 175.510 -0.347 0.000 1.017 703 N CA 1.680 54.264 53.050 -0.776 0.000 0.859 703 N CB -0.343 37.620 38.487 -0.872 0.000 1.002 703 N HN 0.457 nan 8.380 nan 0.000 0.428 704 A N -0.033 122.416 122.820 -0.619 0.000 1.851 704 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 704 A C 2.339 179.921 177.584 -0.004 0.000 1.195 704 A CA 2.049 53.964 52.037 -0.203 0.000 0.622 704 A CB -1.316 17.501 19.000 -0.305 0.000 0.831 704 A HN 0.307 nan 8.150 nan 0.000 0.444 705 S N -1.644 113.964 115.700 -0.153 0.000 2.374 705 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 705 S C 1.797 176.481 174.600 0.140 0.000 1.037 705 S CA 1.735 59.905 58.200 -0.050 0.000 1.024 705 S CB -0.502 62.596 63.200 -0.171 0.000 0.861 705 S HN 0.645 nan 8.310 nan 0.000 0.456 706 W N 0.873 122.153 121.300 -0.034 0.000 2.333 706 W HA -0.061 4.599 4.660 -0.000 0.000 0.316 706 W C 2.205 178.800 176.519 0.127 0.000 1.215 706 W CA 0.424 57.773 57.345 0.006 0.000 1.278 706 W CB -1.695 27.715 29.460 -0.083 0.000 1.154 706 W HN 0.415 nan 8.180 nan 0.000 0.486 707 F N 1.944 122.082 119.950 0.312 0.000 2.095 707 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 707 F C 2.130 178.096 175.800 0.277 0.000 1.104 707 F CA 2.209 60.391 58.000 0.303 0.000 1.232 707 F CB -0.686 38.469 39.000 0.259 0.000 0.987 707 F HN -0.220 nan 8.300 nan 0.000 0.475 708 N N 0.200 119.137 118.700 0.396 0.000 2.091 708 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 708 N C 2.000 177.583 175.510 0.123 0.000 1.021 708 N CA 1.802 54.991 53.050 0.233 0.000 0.862 708 N CB -0.788 37.800 38.487 0.169 0.000 1.018 708 N HN 0.268 nan 8.380 nan 0.000 0.429 709 S N 0.448 116.247 115.700 0.166 0.000 2.355 709 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 709 S C 1.698 176.410 174.600 0.187 0.000 1.031 709 S CA 0.576 58.873 58.200 0.162 0.000 0.993 709 S CB -0.452 62.882 63.200 0.223 0.000 0.859 709 S HN 0.426 nan 8.310 nan 0.000 0.453 710 F N 2.936 122.883 119.950 -0.004 0.000 2.091 710 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 710 F C 1.971 177.681 175.800 -0.150 0.000 1.103 710 F CA 1.110 59.043 58.000 -0.113 0.000 1.228 710 F CB -0.601 38.205 39.000 -0.323 0.000 0.984 710 F HN 0.124 nan 8.300 nan 0.000 0.477 711 L N 0.223 121.156 121.223 -0.484 0.000 2.043 711 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 711 L C 2.080 178.743 176.870 -0.345 0.000 1.075 711 L CA 2.550 57.085 54.840 -0.508 0.000 0.752 711 L CB -1.325 40.654 42.059 -0.133 0.000 0.891 711 L HN 0.294 nan 8.230 nan 0.000 0.432 712 T N -1.345 113.071 114.554 -0.230 0.000 2.821 712 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 712 T C 1.694 176.199 174.700 -0.326 0.000 1.046 712 T CA 1.075 63.025 62.100 -0.250 0.000 1.139 712 T CB -0.251 68.458 68.868 -0.264 0.000 0.871 712 T HN 0.489 nan 8.240 nan 0.000 0.454 713 H N 0.574 119.520 119.070 -0.208 0.000 2.415 713 H HA 0.287 4.843 4.556 -0.000 0.000 0.297 713 H C 2.640 177.826 175.328 -0.237 0.000 1.048 713 H CA 1.085 57.029 56.048 -0.174 0.000 1.365 713 H CB -0.295 29.397 29.762 -0.117 0.000 1.421 713 H HN 0.380 nan 8.280 nan 0.000 0.533 714 A N 1.025 123.646 122.820 -0.331 0.000 1.972 714 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 714 A C 1.745 179.189 177.584 -0.235 0.000 1.169 714 A CA 1.008 52.807 52.037 -0.397 0.000 0.635 714 A CB -0.329 18.118 19.000 -0.921 0.000 0.810 714 A HN 0.283 nan 8.150 nan 0.000 0.446 715 L N -0.758 120.334 121.223 -0.219 0.000 3.186 715 L HA 0.250 4.590 4.340 -0.000 0.000 0.292 715 L C 0.231 177.037 176.870 -0.106 0.000 1.303 715 L CA -0.576 54.184 54.840 -0.134 0.000 0.940 715 L CB 0.337 42.326 42.059 -0.116 0.000 1.358 715 L HN 0.067 nan 8.230 nan 0.000 0.581 716 K N 0.000 120.336 120.400 -0.106 0.000 2.780 716 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 716 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 716 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 716 K HN 0.000 nan 8.250 nan 0.000 0.543