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 3l5j_1_B DATA FIRST_RESID 301 DATA SEQUENCE EDRPSKAPSF WYKIXXSHTQ GYRTVQLVWK TLPPFEANGK ILDYEVTLTR DATA SEQUENCE WKSHLQNYTV NATKLTVNLT NDRYLATLTV RNLVGKSDAA VLTIPACDFQ DATA SEQUENCE ATHPVMDLKA FPKDNMLWVE WTTPRESVKK YILEWcVLSD KAPcITDWQQ DATA SEQUENCE EDGTVHRTYL RGNLAESKCY LITVTPVYAD GPGSPESIKA YLKQAPPSKG DATA SEQUENCE PTVRTKKVGK NEAVLEWDQL PVDVQNGFIR NYTIFYRTII GNETAVNVDS DATA SEQUENCE SHTEYTLSSL TSDTLYMVRM AAYTDEGGKD GPEFTFTT 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.597 176.600 -0.005 0.000 1.382 301 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 301 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 302 D N -1.085 119.312 120.400 -0.006 0.000 2.683 302 D HA 0.360 4.998 4.640 -0.003 0.000 0.246 302 D C -0.971 175.323 176.300 -0.010 0.000 1.238 302 D CA 0.046 54.042 54.000 -0.007 0.000 0.759 302 D CB 1.589 42.387 40.800 -0.003 0.000 1.349 302 D HN 0.672 nan 8.370 nan 0.000 0.426 303 R N 0.648 121.141 120.500 -0.012 0.000 2.637 303 R HA 0.658 4.996 4.340 -0.003 0.000 0.269 303 R C -2.296 173.996 176.300 -0.013 0.000 1.089 303 R CA -1.116 54.974 56.100 -0.017 0.000 1.177 303 R CB -0.231 30.057 30.300 -0.019 0.000 1.091 303 R HN 0.060 nan 8.270 nan 0.000 0.540 304 P HA -0.063 nan 4.420 nan 0.000 0.267 304 P C -0.078 177.222 177.300 -0.001 0.000 1.200 304 P CA 0.150 63.246 63.100 -0.007 0.000 0.772 304 P CB 1.055 32.748 31.700 -0.011 0.000 0.855 305 S N 1.121 116.826 115.700 0.007 0.000 2.355 305 S HA 0.145 4.613 4.470 -0.003 0.000 0.216 305 S C 0.985 175.593 174.600 0.014 0.000 1.037 305 S CA 0.548 58.754 58.200 0.010 0.000 0.955 305 S CB -0.823 62.385 63.200 0.013 0.000 0.877 305 S HN 0.534 nan 8.310 nan 0.000 0.488 306 K N 1.215 121.629 120.400 0.023 0.000 2.118 306 K HA 0.873 5.191 4.320 -0.003 0.000 0.254 306 K C -0.148 176.472 176.600 0.034 0.000 0.961 306 K CA -0.615 55.691 56.287 0.030 0.000 0.876 306 K CB 0.669 33.193 32.500 0.039 0.000 1.077 306 K HN 0.752 nan 8.250 nan 0.000 0.440 307 A N 2.971 125.811 122.820 0.034 0.000 2.440 307 A HA 0.584 4.902 4.320 -0.003 0.000 0.251 307 A C -2.116 175.510 177.584 0.070 0.000 1.089 307 A CA -1.123 50.931 52.037 0.028 0.000 0.779 307 A CB -0.440 18.566 19.000 0.011 0.000 1.022 307 A HN 0.645 nan 8.150 nan 0.000 0.492 308 P HA 0.132 nan 4.420 nan 0.000 0.270 308 P C -0.178 177.271 177.300 0.249 0.000 1.223 308 P CA -0.072 63.125 63.100 0.162 0.000 0.785 308 P CB 0.414 32.218 31.700 0.173 0.000 0.923 309 S N 1.323 117.210 115.700 0.311 0.000 2.537 309 S HA 0.248 4.716 4.470 -0.003 0.000 0.286 309 S C -0.390 174.670 174.600 0.768 0.000 1.299 309 S CA 0.351 58.822 58.200 0.450 0.000 1.067 309 S CB -0.646 62.737 63.200 0.305 0.000 0.864 309 S HN 0.302 nan 8.310 nan 0.000 0.494 310 F N 4.383 124.639 119.950 0.509 0.000 2.579 310 F HA 0.562 5.087 4.527 -0.003 0.000 0.325 310 F C -0.761 175.266 175.800 0.379 0.000 1.162 310 F CA -1.046 57.206 58.000 0.420 0.000 0.946 310 F CB 0.714 39.873 39.000 0.265 0.000 1.211 310 F HN 0.684 nan 8.300 nan 0.000 0.447 311 W N 6.723 127.685 121.300 -0.563 0.000 3.018 311 W HA 0.533 5.190 4.660 -0.004 0.000 0.382 311 W C -1.817 174.295 176.519 -0.678 0.000 1.161 311 W CA -0.893 55.978 57.345 -0.789 0.000 1.144 311 W CB 2.325 31.070 29.460 -1.192 0.000 1.499 311 W HN 0.439 nan 8.180 nan 0.000 0.596 312 Y N -1.098 118.439 120.300 -1.271 0.000 2.609 312 Y HA 0.726 5.274 4.550 -0.004 0.000 0.336 312 Y C -1.059 174.399 175.900 -0.737 0.000 1.129 312 Y CA -1.277 56.280 58.100 -0.906 0.000 1.040 312 Y CB 0.539 38.477 38.460 -0.870 0.000 1.310 312 Y HN 0.373 nan 8.280 nan 0.000 0.460 313 K N 3.006 123.223 120.400 -0.305 0.000 2.668 313 K HA 0.703 5.021 4.320 -0.003 0.000 0.246 313 K C -1.317 175.213 176.600 -0.118 0.000 0.976 313 K CA -0.102 56.050 56.287 -0.226 0.000 0.902 313 K CB 0.724 33.101 32.500 -0.206 0.000 1.172 313 K HN 1.196 nan 8.250 nan 0.000 0.452 318 H N 2.137 121.224 119.070 0.028 0.000 2.266 318 H HA 0.357 4.912 4.556 -0.003 0.000 0.309 318 H C 1.102 176.441 175.328 0.018 0.000 1.054 318 H CA 2.459 58.520 56.048 0.021 0.000 1.328 318 H CB 0.444 30.224 29.762 0.031 0.000 1.407 318 H HN 1.023 nan 8.280 nan 0.000 0.508 319 T N -0.393 114.263 114.554 0.170 0.000 2.906 319 T HA 0.508 4.856 4.350 -0.003 0.000 0.295 319 T C -0.061 174.699 174.700 0.100 0.000 1.061 319 T CA -0.153 61.996 62.100 0.081 0.000 1.000 319 T CB 0.748 69.651 68.868 0.059 0.000 1.103 319 T HN 0.551 nan 8.240 nan 0.000 0.486 320 Q N -0.064 119.779 119.800 0.071 0.000 2.326 320 Q HA 0.451 4.789 4.340 -0.003 0.000 0.314 320 Q C 1.567 177.640 176.000 0.123 0.000 1.091 320 Q CA 1.200 57.053 55.803 0.083 0.000 0.974 320 Q CB -0.692 28.081 28.738 0.058 0.000 1.220 320 Q HN 2.789 nan 8.270 nan 0.000 0.398 321 G N -0.508 108.386 108.800 0.155 0.000 2.345 321 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.218 321 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.218 321 G C 0.200 175.328 174.900 0.380 0.000 1.058 321 G CA 0.280 45.526 45.100 0.243 0.000 0.632 321 G HN 1.048 nan 8.290 nan 0.000 0.508 322 Y N 1.022 121.345 120.300 0.038 0.000 2.562 322 Y HA 0.724 5.272 4.550 -0.004 0.000 0.343 322 Y C 0.581 176.485 175.900 0.007 0.000 1.025 322 Y CA -0.973 57.138 58.100 0.019 0.000 1.082 322 Y CB 1.825 40.286 38.460 0.003 0.000 1.264 322 Y HN 0.451 nan 8.280 nan 0.000 0.478 323 R N -0.101 120.413 120.500 0.023 0.000 2.566 323 R HA 0.474 4.812 4.340 -0.003 0.000 0.271 323 R C -1.894 174.352 176.300 -0.091 0.000 1.071 323 R CA -0.906 55.182 56.100 -0.019 0.000 0.915 323 R CB 1.282 31.554 30.300 -0.048 0.000 1.228 323 R HN 0.438 nan 8.270 nan 0.000 0.449 324 T N 2.538 117.049 114.554 -0.071 0.000 2.723 324 T HA 0.225 4.573 4.350 -0.003 0.000 0.297 324 T C -0.122 174.497 174.700 -0.134 0.000 0.925 324 T CA -0.348 61.687 62.100 -0.107 0.000 1.030 324 T CB 0.894 69.712 68.868 -0.084 0.000 0.905 324 T HN 0.295 nan 8.240 nan 0.000 0.502 325 V N 4.543 124.342 119.914 -0.191 0.000 2.394 325 V HA 0.354 4.472 4.120 -0.003 0.000 0.282 325 V C 0.151 176.128 176.094 -0.194 0.000 1.031 325 V CA -0.706 61.463 62.300 -0.218 0.000 0.881 325 V CB 1.619 33.243 31.823 -0.332 0.000 0.982 325 V HN 0.808 nan 8.190 nan 0.000 0.451 326 Q N 5.046 124.746 119.800 -0.168 0.000 2.400 326 Q HA 0.508 4.846 4.340 -0.003 0.000 0.255 326 Q C -1.203 174.693 176.000 -0.174 0.000 1.008 326 Q CA -0.526 55.182 55.803 -0.159 0.000 0.841 326 Q CB 1.057 29.710 28.738 -0.142 0.000 1.220 326 Q HN 0.706 nan 8.270 nan 0.000 0.474 327 L N 4.431 125.571 121.223 -0.138 0.000 2.367 327 L HA 0.417 4.755 4.340 -0.003 0.000 0.275 327 L C -0.070 176.751 176.870 -0.082 0.000 1.129 327 L CA -0.594 54.196 54.840 -0.082 0.000 0.839 327 L CB 0.848 42.978 42.059 0.118 0.000 1.133 327 L HN 0.467 nan 8.230 nan 0.000 0.453 328 V N 0.272 120.127 119.914 -0.098 0.000 2.962 328 V HA 0.807 4.925 4.120 -0.003 0.000 0.313 328 V C -1.227 175.071 176.094 0.340 0.000 1.099 328 V CA -0.669 61.557 62.300 -0.124 0.000 0.971 328 V CB 1.773 33.522 31.823 -0.123 0.000 1.028 328 V HN 0.912 nan 8.190 nan 0.000 0.430 329 W N 0.975 122.475 121.300 0.333 0.000 3.074 329 W HA 0.839 5.497 4.660 -0.003 0.000 0.332 329 W C -1.293 175.390 176.519 0.274 0.000 1.253 329 W CA -1.062 56.551 57.345 0.448 0.000 1.180 329 W CB 1.331 30.971 29.460 0.300 0.000 1.445 329 W HN 0.605 nan 8.180 nan 0.000 0.573 330 K N 0.781 121.432 120.400 0.418 0.000 2.156 330 K HA 0.500 4.818 4.320 -0.003 0.000 0.254 330 K C -0.535 176.189 176.600 0.208 0.000 0.950 330 K CA -0.994 55.368 56.287 0.126 0.000 0.849 330 K CB 1.887 34.325 32.500 -0.103 0.000 1.100 330 K HN 0.422 nan 8.250 nan 0.000 0.434 331 T N 3.424 118.062 114.554 0.141 0.000 2.751 331 T HA 0.106 4.454 4.350 -0.003 0.000 0.290 331 T C 0.564 175.350 174.700 0.143 0.000 0.919 331 T CA -0.221 61.997 62.100 0.197 0.000 1.136 331 T CB -0.192 68.763 68.868 0.145 0.000 0.875 331 T HN 0.279 nan 8.240 nan 0.000 0.532 332 L N 5.520 126.849 121.223 0.176 0.000 2.529 332 L HA 0.109 4.447 4.340 -0.003 0.000 0.287 332 L C -1.596 175.318 176.870 0.074 0.000 1.241 332 L CA -1.556 53.352 54.840 0.113 0.000 0.857 332 L CB -0.203 41.924 42.059 0.114 0.000 1.113 332 L HN 0.377 nan 8.230 nan 0.000 0.504 333 P HA 0.059 nan 4.420 nan 0.000 0.269 333 P C -2.052 175.267 177.300 0.032 0.000 1.209 333 P CA -1.020 62.099 63.100 0.031 0.000 0.776 333 P CB 0.081 31.794 31.700 0.020 0.000 0.876 334 P HA -0.217 nan 4.420 nan 0.000 0.217 334 P C 1.633 178.945 177.300 0.019 0.000 1.148 334 P CA 1.675 64.789 63.100 0.023 0.000 0.828 334 P CB -0.578 31.133 31.700 0.019 0.000 0.783 335 F N 0.130 120.091 119.950 0.018 0.000 2.113 335 F HA -0.155 4.370 4.527 -0.003 0.000 0.297 335 F C 2.444 178.254 175.800 0.017 0.000 1.103 335 F CA 1.985 59.995 58.000 0.016 0.000 1.248 335 F CB -1.484 37.525 39.000 0.015 0.000 0.999 335 F HN -0.006 nan 8.300 nan 0.000 0.475 336 E N -0.329 119.883 120.200 0.021 0.000 2.371 336 E HA 0.225 4.573 4.350 -0.003 0.000 0.194 336 E C 2.519 179.132 176.600 0.022 0.000 1.012 336 E CA 0.700 57.114 56.400 0.023 0.000 0.860 336 E CB -0.340 29.378 29.700 0.029 0.000 0.811 336 E HN 0.808 nan 8.360 nan 0.000 0.502 337 A N 1.233 124.066 122.820 0.023 0.000 1.898 337 A HA -0.068 4.250 4.320 -0.003 0.000 0.214 337 A C 0.996 178.582 177.584 0.004 0.000 1.183 337 A CA 0.942 52.989 52.037 0.017 0.000 0.622 337 A CB -0.135 18.879 19.000 0.023 0.000 0.824 337 A HN 0.370 nan 8.150 nan 0.000 0.444 338 N N -1.198 117.505 118.700 0.005 0.000 2.815 338 N HA -0.090 4.648 4.740 -0.003 0.000 0.248 338 N C 0.208 175.715 175.510 -0.004 0.000 1.110 338 N CA 1.645 54.696 53.050 0.001 0.000 0.699 338 N CB -1.647 36.839 38.487 -0.002 0.000 1.040 338 N HN 1.691 nan 8.380 nan 0.000 0.555 339 G N -2.823 105.975 108.800 -0.003 0.000 2.340 339 G HA2 0.474 4.432 3.960 -0.003 0.000 0.527 339 G HA3 0.474 4.432 3.960 -0.003 0.000 0.527 339 G C -0.457 174.438 174.900 -0.009 0.000 1.381 339 G CA -0.018 45.078 45.100 -0.007 0.000 1.001 339 G HN 0.628 nan 8.290 nan 0.000 0.626 340 K N -0.139 120.256 120.400 -0.010 0.000 2.511 340 K HA 0.518 4.836 4.320 -0.003 0.000 0.280 340 K C 0.762 177.344 176.600 -0.031 0.000 1.008 340 K CA 0.529 56.810 56.287 -0.010 0.000 1.050 340 K CB 0.021 32.517 32.500 -0.007 0.000 0.889 340 K HN 0.831 nan 8.250 nan 0.000 0.484 341 I N 4.307 124.857 120.570 -0.034 0.000 2.363 341 I HA 0.030 4.198 4.170 -0.003 0.000 0.292 341 I C 1.272 177.324 176.117 -0.108 0.000 1.075 341 I CA -0.061 61.180 61.300 -0.098 0.000 1.333 341 I CB 0.607 38.551 38.000 -0.092 0.000 1.415 341 I HN 0.677 nan 8.210 nan 0.000 0.502 342 L N 5.299 126.440 121.223 -0.137 0.000 2.102 342 L HA 0.045 4.383 4.340 -0.003 0.000 0.202 342 L C 0.124 176.929 176.870 -0.108 0.000 1.076 342 L CA 0.791 55.576 54.840 -0.092 0.000 0.761 342 L CB -0.299 41.716 42.059 -0.073 0.000 0.921 342 L HN 0.716 nan 8.230 nan 0.000 0.444 343 D N -3.736 116.530 120.400 -0.224 0.000 2.738 343 D HA 0.310 4.948 4.640 -0.003 0.000 0.308 343 D C -1.193 174.859 176.300 -0.414 0.000 1.311 343 D CA -0.750 53.140 54.000 -0.183 0.000 0.799 343 D CB 0.690 41.477 40.800 -0.022 0.000 1.332 343 D HN -0.153 nan 8.370 nan 0.000 0.441 344 Y N -1.071 119.235 120.300 0.009 0.000 2.633 344 Y HA 0.668 5.217 4.550 -0.003 0.000 0.339 344 Y C -0.248 175.582 175.900 -0.117 0.000 1.045 344 Y CA -0.971 57.061 58.100 -0.114 0.000 1.098 344 Y CB 2.232 40.541 38.460 -0.251 0.000 1.296 344 Y HN 0.500 nan 8.280 nan 0.000 0.494 345 E N 0.987 121.169 120.200 -0.030 0.000 2.260 345 E HA 0.578 4.926 4.350 -0.003 0.000 0.266 345 E C -2.049 174.483 176.600 -0.113 0.000 0.887 345 E CA -0.498 55.880 56.400 -0.038 0.000 0.777 345 E CB 1.829 31.510 29.700 -0.032 0.000 1.205 345 E HN 0.454 nan 8.360 nan 0.000 0.414 346 V N 2.913 122.809 119.914 -0.030 0.000 2.532 346 V HA 0.475 4.593 4.120 -0.003 0.000 0.295 346 V C 0.071 176.247 176.094 0.137 0.000 1.041 346 V CA -0.454 61.837 62.300 -0.014 0.000 0.926 346 V CB 1.766 33.603 31.823 0.024 0.000 0.992 346 V HN 0.822 nan 8.190 nan 0.000 0.457 347 T N 3.205 117.819 114.554 0.100 0.000 2.934 347 T HA 0.633 4.981 4.350 -0.003 0.000 0.328 347 T C -0.847 173.952 174.700 0.164 0.000 1.068 347 T CA -0.498 61.691 62.100 0.147 0.000 1.018 347 T CB 0.299 69.203 68.868 0.060 0.000 1.009 347 T HN 0.322 nan 8.240 nan 0.000 0.471 348 L N 3.233 124.608 121.223 0.254 0.000 2.334 348 L HA 0.622 4.960 4.340 -0.003 0.000 0.277 348 L C 0.194 177.204 176.870 0.232 0.000 1.075 348 L CA -0.587 54.390 54.840 0.227 0.000 0.804 348 L CB 1.534 43.711 42.059 0.198 0.000 1.174 348 L HN 0.730 nan 8.230 nan 0.000 0.438 349 T N 2.610 117.297 114.554 0.221 0.000 2.985 349 T HA 0.260 4.608 4.350 -0.003 0.000 0.315 349 T C -0.295 174.378 174.700 -0.046 0.000 1.001 349 T CA -0.610 61.551 62.100 0.102 0.000 1.016 349 T CB 1.212 70.111 68.868 0.051 0.000 0.993 349 T HN 0.484 nan 8.240 nan 0.000 0.454 350 R N 1.870 122.246 120.500 -0.207 0.000 2.594 350 R HA 0.165 4.503 4.340 -0.003 0.000 0.272 350 R C -0.173 175.957 176.300 -0.283 0.000 1.074 350 R CA -0.545 55.149 56.100 -0.676 0.000 1.105 350 R CB 0.466 30.468 30.300 -0.498 0.000 1.008 350 R HN 0.641 nan 8.270 nan 0.000 0.472 351 W N 5.330 126.342 121.300 -0.479 0.000 2.435 351 W HA -0.103 4.555 4.660 -0.003 0.000 0.337 351 W C -0.094 176.316 176.519 -0.181 0.000 1.300 351 W CA 0.487 57.675 57.345 -0.262 0.000 1.298 351 W CB -0.077 29.248 29.460 -0.224 0.000 1.217 351 W HN 0.835 nan 8.180 nan 0.000 0.565 352 K N 2.409 122.620 120.400 -0.315 0.000 3.192 352 K HA -0.184 4.134 4.320 -0.003 0.000 0.278 352 K C 0.050 176.506 176.600 -0.239 0.000 1.164 352 K CA 0.936 56.976 56.287 -0.411 0.000 0.816 352 K CB -1.856 30.190 32.500 -0.756 0.000 1.256 352 K HN 0.627 nan 8.250 nan 0.000 0.497 353 S N -0.897 114.714 115.700 -0.149 0.000 2.607 353 S HA 0.486 4.954 4.470 -0.003 0.000 0.273 353 S C -0.650 173.914 174.600 -0.060 0.000 1.148 353 S CA -0.365 57.774 58.200 -0.103 0.000 0.833 353 S CB 1.089 64.230 63.200 -0.097 0.000 1.130 353 S HN 0.295 nan 8.310 nan 0.000 0.470 354 H N 0.282 119.326 119.070 -0.042 0.000 2.730 354 H HA 0.613 5.167 4.556 -0.003 0.000 0.376 354 H C 0.384 175.710 175.328 -0.004 0.000 1.299 354 H CA 0.490 56.523 56.048 -0.024 0.000 1.447 354 H CB 0.641 30.389 29.762 -0.024 0.000 1.493 354 H HN 0.951 nan 8.280 nan 0.000 0.619 355 L N 0.930 122.155 121.223 0.003 0.000 2.379 355 L HA 0.570 4.908 4.340 -0.003 0.000 0.269 355 L C -0.319 176.560 176.870 0.014 0.000 1.084 355 L CA -0.836 54.021 54.840 0.027 0.000 0.802 355 L CB 1.172 43.246 42.059 0.025 0.000 1.175 355 L HN 0.633 nan 8.230 nan 0.000 0.448 356 Q N 2.083 121.910 119.800 0.044 0.000 2.337 356 Q HA 0.443 4.781 4.340 -0.003 0.000 0.266 356 Q C -1.188 174.737 176.000 -0.125 0.000 1.023 356 Q CA -0.843 54.920 55.803 -0.067 0.000 0.829 356 Q CB 2.067 30.777 28.738 -0.047 0.000 1.306 356 Q HN 0.648 nan 8.270 nan 0.000 0.449 357 N N 1.449 119.982 118.700 -0.278 0.000 2.509 357 N HA 0.394 5.132 4.740 -0.003 0.000 0.287 357 N C -1.437 173.795 175.510 -0.464 0.000 1.121 357 N CA 0.007 52.932 53.050 -0.208 0.000 0.977 357 N CB 0.887 39.300 38.487 -0.123 0.000 1.167 357 N HN 0.405 nan 8.380 nan 0.000 0.476 358 Y N -0.660 119.647 120.300 0.011 0.000 2.433 358 Y HA 0.275 4.823 4.550 -0.003 0.000 0.337 358 Y C -0.056 175.861 175.900 0.029 0.000 1.026 358 Y CA -0.778 57.339 58.100 0.028 0.000 1.037 358 Y CB 1.868 40.355 38.460 0.044 0.000 1.245 358 Y HN 0.218 nan 8.280 nan 0.000 0.443 359 T N 3.813 118.470 114.554 0.171 0.000 2.770 359 T HA 0.555 4.903 4.350 -0.003 0.000 0.297 359 T C -0.632 174.175 174.700 0.179 0.000 0.997 359 T CA -0.565 61.615 62.100 0.133 0.000 0.949 359 T CB 0.412 69.325 68.868 0.076 0.000 0.941 359 T HN 0.312 nan 8.240 nan 0.000 0.457 360 V N 4.295 124.345 119.914 0.228 0.000 2.459 360 V HA 0.403 4.522 4.120 -0.003 0.000 0.295 360 V C 0.372 176.681 176.094 0.358 0.000 1.029 360 V CA -1.037 61.444 62.300 0.302 0.000 0.874 360 V CB 1.701 33.780 31.823 0.427 0.000 0.985 360 V HN 0.757 nan 8.190 nan 0.000 0.438 361 N N 3.556 122.422 118.700 0.276 0.000 2.920 361 N HA 0.609 5.347 4.740 -0.003 0.000 0.310 361 N C -0.068 175.602 175.510 0.267 0.000 1.384 361 N CA 0.247 53.455 53.050 0.264 0.000 1.083 361 N CB 1.370 39.951 38.487 0.157 0.000 1.389 361 N HN 0.893 nan 8.380 nan 0.000 0.521 362 A N -0.694 122.344 122.820 0.363 0.000 2.791 362 A HA 0.561 4.879 4.320 -0.003 0.000 0.309 362 A C 0.299 177.935 177.584 0.087 0.000 1.200 362 A CA -0.395 51.752 52.037 0.184 0.000 0.635 362 A CB 0.258 19.285 19.000 0.044 0.000 1.393 362 A HN 0.135 nan 8.150 nan 0.000 0.557 363 T N -2.664 111.677 114.554 -0.355 0.000 3.182 363 T HA 0.640 4.988 4.350 -0.003 0.000 0.277 363 T C 0.094 173.772 174.700 -1.704 0.000 1.013 363 T CA 1.068 62.501 62.100 -1.112 0.000 0.900 363 T CB -0.406 68.129 68.868 -0.554 0.000 1.098 363 T HN 1.507 nan 8.240 nan 0.000 0.543 364 K N 0.726 120.390 120.400 -1.228 0.000 2.533 364 K HA 0.869 5.187 4.320 -0.003 0.000 0.272 364 K C -2.021 174.314 176.600 -0.442 0.000 0.985 364 K CA -1.091 54.661 56.287 -0.891 0.000 0.876 364 K CB 1.658 33.903 32.500 -0.425 0.000 1.452 364 K HN 0.352 nan 8.250 nan 0.000 0.439 365 L N 0.919 122.032 121.223 -0.183 0.000 2.661 365 L HA 0.518 4.856 4.340 -0.003 0.000 0.263 365 L C -0.909 175.922 176.870 -0.065 0.000 0.956 365 L CA 0.118 54.965 54.840 0.011 0.000 0.918 365 L CB 1.974 44.181 42.059 0.247 0.000 1.280 365 L HN 0.766 nan 8.230 nan 0.000 0.416 366 T N 4.442 118.943 114.554 -0.089 0.000 2.799 366 T HA 0.761 5.109 4.350 -0.003 0.000 0.286 366 T C -0.452 174.166 174.700 -0.137 0.000 0.973 366 T CA -0.164 61.867 62.100 -0.115 0.000 1.035 366 T CB 1.165 69.975 68.868 -0.095 0.000 0.932 366 T HN 0.676 nan 8.240 nan 0.000 0.469 367 V N 1.136 120.943 119.914 -0.179 0.000 2.971 367 V HA 0.636 4.754 4.120 -0.003 0.000 0.309 367 V C -0.885 175.089 176.094 -0.199 0.000 1.130 367 V CA -1.283 60.897 62.300 -0.201 0.000 0.964 367 V CB 2.259 33.899 31.823 -0.306 0.000 1.029 367 V HN 0.644 nan 8.190 nan 0.000 0.427 368 N N 3.691 122.305 118.700 -0.143 0.000 2.408 368 N HA 0.631 5.369 4.740 -0.003 0.000 0.257 368 N C -0.720 174.634 175.510 -0.260 0.000 1.064 368 N CA -0.059 52.916 53.050 -0.125 0.000 0.952 368 N CB 1.317 39.826 38.487 0.037 0.000 1.093 368 N HN 0.712 nan 8.380 nan 0.000 0.490 369 L N 0.368 121.356 121.223 -0.392 0.000 2.286 369 L HA 0.525 4.863 4.340 -0.003 0.000 0.265 369 L C 1.343 177.886 176.870 -0.545 0.000 1.012 369 L CA -0.954 53.563 54.840 -0.538 0.000 0.818 369 L CB 1.607 43.179 42.059 -0.811 0.000 1.337 369 L HN 0.432 nan 8.230 nan 0.000 0.438 370 T N -3.383 111.003 114.554 -0.279 0.000 2.771 370 T HA 0.160 4.508 4.350 -0.003 0.000 0.290 370 T C 0.619 175.328 174.700 0.015 0.000 1.005 370 T CA -0.596 61.392 62.100 -0.186 0.000 0.944 370 T CB 0.506 69.362 68.868 -0.019 0.000 1.147 370 T HN 0.501 nan 8.240 nan 0.000 0.534 371 N N 0.843 119.568 118.700 0.042 0.000 2.322 371 N HA 0.112 4.850 4.740 -0.003 0.000 0.194 371 N C -0.462 175.079 175.510 0.051 0.000 1.126 371 N CA 0.072 53.150 53.050 0.046 0.000 0.845 371 N CB -0.044 38.472 38.487 0.050 0.000 0.976 371 N HN 0.578 nan 8.380 nan 0.000 0.475 372 D N 0.596 121.047 120.400 0.085 0.000 2.340 372 D HA 0.097 4.736 4.640 -0.003 0.000 0.251 372 D C 0.573 176.843 176.300 -0.050 0.000 1.080 372 D CA -0.383 53.629 54.000 0.020 0.000 0.971 372 D CB 1.783 42.656 40.800 0.121 0.000 1.137 372 D HN -0.069 nan 8.370 nan 0.000 0.475 373 R N 0.704 121.082 120.500 -0.204 0.000 2.570 373 R HA 0.045 4.383 4.340 -0.003 0.000 0.277 373 R C -1.158 175.026 176.300 -0.193 0.000 1.039 373 R CA 0.394 56.362 56.100 -0.221 0.000 1.065 373 R CB 0.137 30.211 30.300 -0.377 0.000 0.964 373 R HN 0.360 nan 8.270 nan 0.000 0.428 374 Y N 3.387 123.588 120.300 -0.165 0.000 2.446 374 Y HA 0.326 4.874 4.550 -0.004 0.000 0.345 374 Y C -0.484 175.336 175.900 -0.133 0.000 0.984 374 Y CA -0.962 57.063 58.100 -0.125 0.000 1.058 374 Y CB 1.859 40.216 38.460 -0.172 0.000 1.220 374 Y HN 0.469 nan 8.280 nan 0.000 0.455 375 L N 3.468 124.734 121.223 0.072 0.000 2.287 375 L HA 0.862 5.200 4.340 -0.003 0.000 0.287 375 L C -0.691 176.230 176.870 0.084 0.000 1.022 375 L CA -0.366 54.501 54.840 0.045 0.000 0.814 375 L CB 0.502 42.581 42.059 0.033 0.000 1.217 375 L HN 0.658 nan 8.230 nan 0.000 0.420 376 A N 3.140 126.008 122.820 0.079 0.000 2.350 376 A HA 0.881 5.199 4.320 -0.003 0.000 0.324 376 A C -0.259 177.461 177.584 0.227 0.000 1.118 376 A CA 0.066 52.192 52.037 0.148 0.000 0.783 376 A CB 1.304 20.375 19.000 0.119 0.000 1.236 376 A HN 0.786 nan 8.150 nan 0.000 0.457 377 T N -1.042 113.586 114.554 0.123 0.000 2.864 377 T HA 0.768 5.116 4.350 -0.003 0.000 0.289 377 T C -1.063 173.369 174.700 -0.448 0.000 1.082 377 T CA -0.652 61.399 62.100 -0.081 0.000 1.009 377 T CB 1.319 70.147 68.868 -0.067 0.000 1.234 377 T HN 1.533 nan 8.240 nan 0.000 0.526 378 L N 1.055 121.870 121.223 -0.680 0.000 2.505 378 L HA 0.783 5.122 4.340 -0.003 0.000 0.259 378 L C -0.947 175.654 176.870 -0.449 0.000 0.952 378 L CA 0.001 54.363 54.840 -0.797 0.000 0.840 378 L CB 2.344 43.472 42.059 -1.551 0.000 1.358 378 L HN 1.265 nan 8.230 nan 0.000 0.409 379 T N 1.277 115.647 114.554 -0.307 0.000 2.909 379 T HA 0.683 5.031 4.350 -0.003 0.000 0.299 379 T C -1.118 173.521 174.700 -0.102 0.000 1.073 379 T CA -0.748 61.251 62.100 -0.169 0.000 0.999 379 T CB 1.615 70.410 68.868 -0.122 0.000 1.098 379 T HN 0.640 nan 8.240 nan 0.000 0.477 380 V N 1.877 121.749 119.914 -0.070 0.000 2.532 380 V HA 0.752 4.870 4.120 -0.003 0.000 0.295 380 V C -0.294 175.689 176.094 -0.185 0.000 1.041 380 V CA -1.049 61.158 62.300 -0.156 0.000 0.926 380 V CB 1.540 33.325 31.823 -0.063 0.000 0.992 380 V HN 1.029 nan 8.190 nan 0.000 0.457 381 R N 5.009 125.348 120.500 -0.269 0.000 2.437 381 R HA 0.498 4.836 4.340 -0.003 0.000 0.310 381 R C -0.499 175.705 176.300 -0.161 0.000 0.955 381 R CA -0.567 55.431 56.100 -0.171 0.000 0.851 381 R CB 1.089 31.305 30.300 -0.140 0.000 1.161 381 R HN 0.990 nan 8.270 nan 0.000 0.446 382 N N 3.048 121.687 118.700 -0.102 0.000 2.938 382 N HA 0.159 4.897 4.740 -0.003 0.000 0.335 382 N C 1.156 176.634 175.510 -0.054 0.000 1.358 382 N CA -0.121 52.884 53.050 -0.075 0.000 0.812 382 N CB -0.480 37.975 38.487 -0.054 0.000 1.233 382 N HN 0.283 nan 8.380 nan 0.000 0.593 383 L N -0.918 120.282 121.223 -0.038 0.000 2.275 383 L HA 0.123 4.461 4.340 -0.003 0.000 0.215 383 L C 2.257 179.112 176.870 -0.025 0.000 1.119 383 L CA 1.616 56.439 54.840 -0.028 0.000 0.790 383 L CB -1.439 40.608 42.059 -0.020 0.000 0.919 383 L HN 0.443 nan 8.230 nan 0.000 0.443 384 V N -1.271 118.627 119.914 -0.026 0.000 2.581 384 V HA 0.611 4.729 4.120 -0.003 0.000 0.240 384 V C 1.397 177.476 176.094 -0.025 0.000 1.054 384 V CA 0.996 63.282 62.300 -0.022 0.000 1.076 384 V CB 0.271 32.084 31.823 -0.017 0.000 0.748 384 V HN 0.845 nan 8.190 nan 0.000 0.474 385 G N -0.789 107.992 108.800 -0.032 0.000 2.578 385 G HA2 0.425 4.383 3.960 -0.003 0.000 0.302 385 G HA3 0.425 4.383 3.960 -0.003 0.000 0.302 385 G C -1.652 173.220 174.900 -0.046 0.000 1.243 385 G CA -0.689 44.391 45.100 -0.035 0.000 0.843 385 G HN 0.051 nan 8.290 nan 0.000 0.486 386 K N 0.730 121.103 120.400 -0.044 0.000 2.221 386 K HA 0.571 4.889 4.320 -0.003 0.000 0.258 386 K C 0.535 177.108 176.600 -0.045 0.000 0.944 386 K CA -0.424 55.830 56.287 -0.055 0.000 0.823 386 K CB 1.960 34.426 32.500 -0.056 0.000 1.113 386 K HN 0.736 nan 8.250 nan 0.000 0.431 387 S N 1.491 117.162 115.700 -0.048 0.000 2.612 387 S HA 0.056 4.524 4.470 -0.003 0.000 0.253 387 S C 0.232 174.811 174.600 -0.034 0.000 1.346 387 S CA -0.483 57.697 58.200 -0.033 0.000 0.976 387 S CB 0.421 63.606 63.200 -0.025 0.000 0.949 387 S HN 0.415 nan 8.310 nan 0.000 0.584 388 D N 0.697 121.084 120.400 -0.022 0.000 2.363 388 D HA 0.489 5.127 4.640 -0.003 0.000 0.240 388 D C 0.103 176.379 176.300 -0.041 0.000 1.236 388 D CA 0.353 54.340 54.000 -0.022 0.000 0.927 388 D CB 0.391 41.188 40.800 -0.005 0.000 1.150 388 D HN 0.846 nan 8.370 nan 0.000 0.458 389 A N 0.139 122.934 122.820 -0.043 0.000 2.290 389 A HA 0.612 4.930 4.320 -0.003 0.000 0.310 389 A C -0.182 177.366 177.584 -0.061 0.000 1.202 389 A CA -0.550 51.441 52.037 -0.077 0.000 0.837 389 A CB 0.714 19.674 19.000 -0.067 0.000 1.139 389 A HN 0.493 nan 8.150 nan 0.000 0.509 390 A N 2.098 124.841 122.820 -0.129 0.000 2.366 390 A HA 0.577 4.895 4.320 -0.003 0.000 0.272 390 A C -0.349 177.240 177.584 0.008 0.000 1.135 390 A CA -0.247 51.763 52.037 -0.045 0.000 0.804 390 A CB 0.327 19.269 19.000 -0.096 0.000 1.064 390 A HN 1.051 nan 8.150 nan 0.000 0.499 391 V N 4.609 124.621 119.914 0.163 0.000 2.444 391 V HA 0.397 4.515 4.120 -0.003 0.000 0.294 391 V C -0.168 176.087 176.094 0.269 0.000 1.022 391 V CA -0.202 62.208 62.300 0.185 0.000 0.850 391 V CB 1.174 33.057 31.823 0.100 0.000 0.992 391 V HN 0.823 nan 8.190 nan 0.000 0.426 392 L N 3.417 124.816 121.223 0.293 0.000 2.313 392 L HA 0.729 5.067 4.340 -0.003 0.000 0.268 392 L C -0.060 176.819 176.870 0.016 0.000 1.010 392 L CA -0.483 54.453 54.840 0.159 0.000 0.814 392 L CB 2.586 44.657 42.059 0.019 0.000 1.304 392 L HN 0.494 nan 8.230 nan 0.000 0.441 393 T N 2.018 116.527 114.554 -0.074 0.000 2.930 393 T HA 0.427 4.775 4.350 -0.003 0.000 0.313 393 T C -0.370 174.130 174.700 -0.333 0.000 1.019 393 T CA -0.342 61.662 62.100 -0.161 0.000 1.004 393 T CB 0.614 69.401 68.868 -0.134 0.000 0.987 393 T HN 0.129 nan 8.240 nan 0.000 0.456 394 I N 6.422 126.740 120.570 -0.420 0.000 2.406 394 I HA 0.232 4.400 4.170 -0.003 0.000 0.293 394 I C -2.069 173.852 176.117 -0.327 0.000 1.101 394 I CA -2.066 58.904 61.300 -0.549 0.000 1.334 394 I CB 0.045 37.718 38.000 -0.545 0.000 1.421 394 I HN 0.301 nan 8.210 nan 0.000 0.513 395 P HA 0.190 nan 4.420 nan 0.000 0.271 395 P C -0.383 176.794 177.300 -0.205 0.000 1.218 395 P CA -0.455 62.400 63.100 -0.408 0.000 0.780 395 P CB 0.662 32.016 31.700 -0.576 0.000 0.901 396 A N 2.306 125.013 122.820 -0.189 0.000 2.507 396 A HA 0.006 4.324 4.320 -0.003 0.000 0.235 396 A C 1.887 179.472 177.584 0.001 0.000 1.070 396 A CA 0.207 52.185 52.037 -0.098 0.000 0.768 396 A CB -0.705 18.195 19.000 -0.167 0.000 1.011 396 A HN 0.891 nan 8.150 nan 0.000 0.502 397 C N 0.427 119.733 119.300 0.009 0.000 2.403 397 C HA -0.131 4.327 4.460 -0.003 0.000 0.277 397 C C 1.352 176.377 174.990 0.058 0.000 1.248 397 C CA 1.265 60.303 59.018 0.034 0.000 1.762 397 C CB -1.369 26.387 27.740 0.027 0.000 2.014 397 C HN 0.829 nan 8.230 nan 0.000 0.486 398 D N -0.180 120.247 120.400 0.046 0.000 2.352 398 D HA 0.090 4.728 4.640 -0.003 0.000 0.236 398 D C 0.089 176.428 176.300 0.066 0.000 1.148 398 D CA -0.764 53.259 54.000 0.037 0.000 0.844 398 D CB -1.037 39.770 40.800 0.011 0.000 0.933 398 D HN 0.548 nan 8.370 nan 0.000 0.507 399 F N 1.771 121.688 119.950 -0.056 0.000 2.456 399 F HA 0.412 4.937 4.527 -0.003 0.000 0.358 399 F C 0.311 176.095 175.800 -0.027 0.000 1.095 399 F CA -0.501 57.467 58.000 -0.054 0.000 1.216 399 F CB 0.644 39.611 39.000 -0.055 0.000 1.125 399 F HN 0.081 nan 8.300 nan 0.000 0.549 400 Q N 5.580 124.911 119.800 -0.782 0.000 2.400 400 Q HA 0.747 5.085 4.340 -0.003 0.000 0.255 400 Q C -0.358 175.093 176.000 -0.915 0.000 1.008 400 Q CA -0.479 54.953 55.803 -0.618 0.000 0.841 400 Q CB 0.677 29.214 28.738 -0.335 0.000 1.220 400 Q HN 1.156 nan 8.270 nan 0.000 0.474 401 A N 1.795 124.257 122.820 -0.597 0.000 2.313 401 A HA 0.968 5.286 4.320 -0.003 0.000 0.261 401 A C 0.763 178.264 177.584 -0.139 0.000 1.090 401 A CA 0.777 52.626 52.037 -0.313 0.000 0.807 401 A CB 0.446 19.457 19.000 0.018 0.000 1.055 401 A HN 1.895 nan 8.150 nan 0.000 0.492 402 T N -1.678 112.871 114.554 -0.007 0.000 2.739 402 T HA 0.556 4.904 4.350 -0.003 0.000 0.303 402 T C -0.338 174.501 174.700 0.231 0.000 1.389 402 T CA -0.240 61.915 62.100 0.091 0.000 1.001 402 T CB 0.306 69.236 68.868 0.103 0.000 1.436 402 T HN 1.494 nan 8.240 nan 0.000 0.500 403 H N -0.144 118.917 119.070 -0.015 0.000 2.935 403 H HA -0.048 4.506 4.556 -0.003 0.000 0.341 403 H C -2.776 172.654 175.328 0.169 0.000 1.161 403 H CA 0.399 56.467 56.048 0.033 0.000 1.135 403 H CB -1.783 27.891 29.762 -0.146 0.000 1.605 403 H HN 0.579 nan 8.280 nan 0.000 0.409 404 P HA 0.283 nan 4.420 nan 0.000 0.278 404 P C 0.082 177.461 177.300 0.133 0.000 1.266 404 P CA -0.775 62.409 63.100 0.140 0.000 0.807 404 P CB 0.878 32.624 31.700 0.076 0.000 1.094 405 V N -1.061 118.898 119.914 0.075 0.000 2.924 405 V HA 0.343 4.461 4.120 -0.003 0.000 0.305 405 V C 0.014 176.169 176.094 0.101 0.000 1.073 405 V CA -0.131 62.214 62.300 0.075 0.000 1.098 405 V CB -0.204 31.520 31.823 -0.165 0.000 1.000 405 V HN 0.248 nan 8.190 nan 0.000 0.484 406 M N 2.259 121.957 119.600 0.165 0.000 2.472 406 M HA 0.451 4.929 4.480 -0.003 0.000 0.331 406 M C -0.206 176.194 176.300 0.167 0.000 1.170 406 M CA -0.198 55.184 55.300 0.136 0.000 1.009 406 M CB 0.850 33.521 32.600 0.118 0.000 1.672 406 M HN 0.966 nan 8.290 nan 0.000 0.453 407 D N 1.008 121.481 120.400 0.121 0.000 2.705 407 D HA -0.171 4.467 4.640 -0.003 0.000 0.240 407 D C -0.661 175.739 176.300 0.167 0.000 1.137 407 D CA 0.391 54.462 54.000 0.118 0.000 0.677 407 D CB -1.397 39.463 40.800 0.101 0.000 1.049 407 D HN 0.397 nan 8.370 nan 0.000 0.427 408 L N 0.729 122.051 121.223 0.164 0.000 2.319 408 L HA 0.371 4.709 4.340 -0.003 0.000 0.280 408 L C 0.540 177.513 176.870 0.172 0.000 1.099 408 L CA 0.297 55.259 54.840 0.204 0.000 0.828 408 L CB 0.577 42.718 42.059 0.137 0.000 1.150 408 L HN 0.231 nan 8.230 nan 0.000 0.442 409 K N 4.200 124.727 120.400 0.212 0.000 2.522 409 K HA 0.976 5.294 4.320 -0.003 0.000 0.275 409 K C -1.848 174.904 176.600 0.253 0.000 1.006 409 K CA -0.977 55.429 56.287 0.198 0.000 0.890 409 K CB 1.587 34.187 32.500 0.166 0.000 1.475 409 K HN 0.581 nan 8.250 nan 0.000 0.441 410 A N 1.055 124.030 122.820 0.259 0.000 2.486 410 A HA 0.818 5.136 4.320 -0.003 0.000 0.300 410 A C -1.587 176.200 177.584 0.338 0.000 1.048 410 A CA -0.873 51.313 52.037 0.250 0.000 0.696 410 A CB 0.834 19.925 19.000 0.151 0.000 1.278 410 A HN 0.793 nan 8.150 nan 0.000 0.405 411 F N -0.153 119.886 119.950 0.147 0.000 2.596 411 F HA 0.798 5.323 4.527 -0.003 0.000 0.311 411 F C -3.377 172.519 175.800 0.159 0.000 1.116 411 F CA -2.547 55.526 58.000 0.122 0.000 0.957 411 F CB 1.470 40.505 39.000 0.059 0.000 1.250 411 F HN 0.265 nan 8.300 nan 0.000 0.444 412 P HA 0.591 nan 4.420 nan 0.000 0.278 412 P C -1.182 176.215 177.300 0.161 0.000 1.238 412 P CA -0.163 63.007 63.100 0.117 0.000 0.794 412 P CB 1.265 33.038 31.700 0.121 0.000 0.955 413 K N 0.846 121.330 120.400 0.140 0.000 2.582 413 K HA 0.369 4.687 4.320 -0.003 0.000 0.259 413 K C -0.511 176.152 176.600 0.105 0.000 0.973 413 K CA -0.596 55.758 56.287 0.112 0.000 0.880 413 K CB -0.425 32.087 32.500 0.021 0.000 1.310 413 K HN 0.519 nan 8.250 nan 0.000 0.443 414 D N 2.701 123.129 120.400 0.046 0.000 2.697 414 D HA -0.175 4.463 4.640 -0.003 0.000 0.238 414 D C -0.164 176.130 176.300 -0.010 0.000 1.152 414 D CA 1.859 55.867 54.000 0.014 0.000 0.666 414 D CB -0.783 40.020 40.800 0.006 0.000 1.037 414 D HN 0.920 nan 8.370 nan 0.000 0.423 415 N N -1.667 117.033 118.700 -0.001 0.000 2.714 415 N HA -0.244 4.494 4.740 -0.003 0.000 0.250 415 N C -0.062 175.412 175.510 -0.060 0.000 1.117 415 N CA 1.272 54.311 53.050 -0.019 0.000 0.719 415 N CB -1.125 37.349 38.487 -0.023 0.000 1.081 415 N HN 0.578 nan 8.380 nan 0.000 0.557 416 M N 0.144 119.707 119.600 -0.063 0.000 2.386 416 M HA 0.337 4.815 4.480 -0.003 0.000 0.293 416 M C -0.631 175.597 176.300 -0.121 0.000 1.120 416 M CA -0.838 54.366 55.300 -0.160 0.000 0.909 416 M CB 2.575 34.969 32.600 -0.343 0.000 1.661 416 M HN -0.034 nan 8.290 nan 0.000 0.452 417 L N 3.252 124.339 121.223 -0.227 0.000 2.282 417 L HA 0.430 4.768 4.340 -0.003 0.000 0.287 417 L C -1.608 175.081 176.870 -0.301 0.000 1.075 417 L CA 0.110 54.824 54.840 -0.210 0.000 0.839 417 L CB 0.115 42.026 42.059 -0.247 0.000 1.219 417 L HN 0.541 nan 8.230 nan 0.000 0.434 418 W N 4.729 125.704 121.300 -0.540 0.000 2.272 418 W HA 0.523 5.181 4.660 -0.003 0.000 0.318 418 W C -0.258 175.998 176.519 -0.438 0.000 1.255 418 W CA -0.204 56.774 57.345 -0.612 0.000 1.200 418 W CB 1.013 29.739 29.460 -1.223 0.000 1.170 418 W HN 0.195 nan 8.180 nan 0.000 0.549 419 V N 3.644 123.557 119.914 -0.002 0.000 2.555 419 V HA 0.554 4.672 4.120 -0.003 0.000 0.302 419 V C -0.201 176.028 176.094 0.225 0.000 1.038 419 V CA -1.056 61.330 62.300 0.143 0.000 0.887 419 V CB 1.483 33.392 31.823 0.144 0.000 0.991 419 V HN 0.608 nan 8.190 nan 0.000 0.434 420 E N 3.588 123.963 120.200 0.293 0.000 2.430 420 E HA 0.758 5.106 4.350 -0.003 0.000 0.279 420 E C -1.652 175.117 176.600 0.281 0.000 1.003 420 E CA -1.043 55.395 56.400 0.063 0.000 0.801 420 E CB 2.483 32.202 29.700 0.031 0.000 1.313 420 E HN 0.634 nan 8.360 nan 0.000 0.459 421 W N -0.668 120.635 121.300 0.005 0.000 2.895 421 W HA 0.566 5.224 4.660 -0.003 0.000 0.377 421 W C -1.626 174.898 176.519 0.008 0.000 1.191 421 W CA -0.949 56.398 57.345 0.003 0.000 1.179 421 W CB 0.452 29.899 29.460 -0.022 0.000 1.469 421 W HN 0.309 nan 8.180 nan 0.000 0.577 422 T N 1.984 116.704 114.554 0.278 0.000 2.743 422 T HA 0.326 4.674 4.350 -0.003 0.000 0.293 422 T C 0.204 175.092 174.700 0.312 0.000 0.945 422 T CA -0.189 62.015 62.100 0.172 0.000 1.030 422 T CB 0.452 69.406 68.868 0.143 0.000 0.912 422 T HN 0.547 nan 8.240 nan 0.000 0.483 423 T N 3.335 118.009 114.554 0.200 0.000 2.765 423 T HA 0.195 4.543 4.350 -0.003 0.000 0.284 423 T C -2.167 172.698 174.700 0.276 0.000 0.946 423 T CA -1.438 60.845 62.100 0.305 0.000 1.185 423 T CB -0.591 68.396 68.868 0.198 0.000 0.887 423 T HN 0.240 nan 8.240 nan 0.000 0.532 424 P HA 0.227 nan 4.420 nan 0.000 0.269 424 P C 0.518 177.948 177.300 0.217 0.000 1.211 424 P CA -0.229 63.032 63.100 0.269 0.000 0.781 424 P CB 0.273 32.181 31.700 0.346 0.000 0.877 425 R N -0.486 120.115 120.500 0.168 0.000 4.576 425 R HA 0.513 4.851 4.340 -0.003 0.000 0.185 425 R C 0.562 176.960 176.300 0.164 0.000 1.837 425 R CA 0.602 56.783 56.100 0.135 0.000 1.520 425 R CB -1.302 29.051 30.300 0.088 0.000 1.403 425 R HN 0.788 nan 8.270 nan 0.000 0.831 426 E N -1.207 119.117 120.200 0.207 0.000 2.472 426 E HA 0.601 4.949 4.350 -0.003 0.000 0.290 426 E C -0.374 176.377 176.600 0.251 0.000 1.059 426 E CA -0.201 56.334 56.400 0.224 0.000 0.861 426 E CB -0.095 29.765 29.700 0.267 0.000 1.213 426 E HN 1.364 nan 8.360 nan 0.000 0.425 427 S N 0.386 116.203 115.700 0.195 0.000 2.515 427 S HA 0.544 5.012 4.470 -0.003 0.000 0.285 427 S C 0.504 175.208 174.600 0.173 0.000 1.265 427 S CA 0.466 58.759 58.200 0.156 0.000 1.079 427 S CB 0.248 63.514 63.200 0.111 0.000 0.877 427 S HN 1.860 nan 8.310 nan 0.000 0.493 428 V N 4.057 123.988 119.914 0.028 0.000 2.459 428 V HA 0.521 4.639 4.120 -0.003 0.000 0.295 428 V C 0.433 176.412 176.094 -0.192 0.000 1.029 428 V CA -0.734 61.432 62.300 -0.223 0.000 0.874 428 V CB 1.536 33.054 31.823 -0.508 0.000 0.985 428 V HN 0.885 nan 8.190 nan 0.000 0.438 429 K N 4.555 124.841 120.400 -0.190 0.000 2.076 429 K HA 0.109 4.427 4.320 -0.003 0.000 0.204 429 K C 0.393 176.918 176.600 -0.125 0.000 1.051 429 K CA 1.359 57.587 56.287 -0.097 0.000 0.949 429 K CB -0.161 32.319 32.500 -0.033 0.000 0.726 429 K HN 0.865 nan 8.250 nan 0.000 0.443 430 K N -1.734 118.517 120.400 -0.248 0.000 2.607 430 K HA 0.318 4.636 4.320 -0.003 0.000 0.287 430 K C -1.416 174.941 176.600 -0.405 0.000 0.996 430 K CA -0.851 55.308 56.287 -0.214 0.000 0.876 430 K CB 0.851 33.324 32.500 -0.045 0.000 1.496 430 K HN -0.229 nan 8.250 nan 0.000 0.415 431 Y N 0.396 120.649 120.300 -0.078 0.000 2.528 431 Y HA 0.588 5.136 4.550 -0.003 0.000 0.335 431 Y C -0.129 175.626 175.900 -0.242 0.000 1.093 431 Y CA -1.190 56.812 58.100 -0.164 0.000 1.134 431 Y CB 1.764 40.192 38.460 -0.054 0.000 1.253 431 Y HN 0.306 nan 8.280 nan 0.000 0.478 432 I N 3.510 123.955 120.570 -0.207 0.000 2.478 432 I HA 0.255 4.423 4.170 -0.003 0.000 0.287 432 I C -1.359 174.630 176.117 -0.213 0.000 1.042 432 I CA -0.760 60.320 61.300 -0.365 0.000 1.067 432 I CB 1.474 38.837 38.000 -1.062 0.000 1.233 432 I HN 0.407 nan 8.210 nan 0.000 0.431 433 L N 6.781 127.988 121.223 -0.026 0.000 2.296 433 L HA 0.437 4.775 4.340 -0.003 0.000 0.286 433 L C 0.024 177.029 176.870 0.226 0.000 1.023 433 L CA -0.149 54.752 54.840 0.102 0.000 0.812 433 L CB 1.162 43.332 42.059 0.185 0.000 1.223 433 L HN 0.470 nan 8.230 nan 0.000 0.421 434 E N 2.860 123.163 120.200 0.171 0.000 2.222 434 E HA 0.634 4.982 4.350 -0.003 0.000 0.267 434 E C -1.614 175.130 176.600 0.241 0.000 0.884 434 E CA -0.626 55.822 56.400 0.080 0.000 0.764 434 E CB 1.852 31.542 29.700 -0.017 0.000 1.169 434 E HN 0.506 nan 8.360 nan 0.000 0.413 435 W N 1.903 123.229 121.300 0.044 0.000 3.138 435 W HA 0.693 5.350 4.660 -0.003 0.000 0.331 435 W C -1.203 175.389 176.519 0.121 0.000 1.166 435 W CA -1.007 56.375 57.345 0.062 0.000 1.212 435 W CB 0.359 29.816 29.460 -0.004 0.000 1.399 435 W HN 0.716 nan 8.180 nan 0.000 0.514 436 c N 0.861 119.653 118.600 0.319 0.000 3.086 436 c HA 0.808 5.376 4.570 -0.003 0.000 0.311 436 c C -0.172 174.023 174.090 0.175 0.000 1.260 436 c CA -0.985 55.469 56.329 0.209 0.000 1.426 436 c CB 0.884 43.426 42.510 0.053 0.000 1.826 436 c HN 0.803 nan 8.230 nan 0.000 0.474 437 V N 2.240 122.154 119.914 0.001 0.000 2.811 437 V HA 0.283 4.401 4.120 -0.003 0.000 0.302 437 V C 0.294 176.289 176.094 -0.165 0.000 1.063 437 V CA 0.069 62.196 62.300 -0.287 0.000 1.088 437 V CB 1.176 32.813 31.823 -0.309 0.000 0.982 437 V HN 0.766 nan 8.190 nan 0.000 0.485 438 L N 4.011 125.109 121.223 -0.207 0.000 2.282 438 L HA 0.652 4.990 4.340 -0.003 0.000 0.288 438 L C 0.024 176.830 176.870 -0.107 0.000 1.033 438 L CA 0.286 55.057 54.840 -0.115 0.000 0.807 438 L CB 1.615 43.622 42.059 -0.086 0.000 1.209 438 L HN 0.753 nan 8.230 nan 0.000 0.423 439 S N 0.642 116.305 115.700 -0.062 0.000 2.547 439 S HA 0.294 4.762 4.470 -0.003 0.000 0.270 439 S C -0.457 174.131 174.600 -0.020 0.000 1.150 439 S CA -0.654 57.519 58.200 -0.044 0.000 0.850 439 S CB 1.574 64.742 63.200 -0.053 0.000 1.118 439 S HN 0.647 nan 8.310 nan 0.000 0.461 440 D N 2.032 122.427 120.400 -0.008 0.000 2.348 440 D HA 0.186 4.824 4.640 -0.003 0.000 0.211 440 D C 1.281 177.580 176.300 -0.002 0.000 0.998 440 D CA 0.609 54.610 54.000 0.001 0.000 0.873 440 D CB 0.173 40.979 40.800 0.010 0.000 0.925 440 D HN 0.566 nan 8.370 nan 0.000 0.524 441 K N 0.145 120.541 120.400 -0.007 0.000 2.593 441 K HA 0.727 5.045 4.320 -0.003 0.000 0.208 441 K C 0.174 176.767 176.600 -0.011 0.000 1.051 441 K CA 0.094 56.377 56.287 -0.007 0.000 1.111 441 K CB 0.348 32.845 32.500 -0.005 0.000 0.849 441 K HN 0.209 nan 8.250 nan 0.000 0.479 442 A N 0.273 123.085 122.820 -0.014 0.000 2.583 442 A HA 0.647 4.965 4.320 -0.003 0.000 0.298 442 A C -3.118 174.456 177.584 -0.018 0.000 1.055 442 A CA -0.934 51.093 52.037 -0.017 0.000 0.714 442 A CB 0.733 19.718 19.000 -0.024 0.000 1.277 442 A HN 0.111 nan 8.150 nan 0.000 0.406 443 P HA 0.401 nan 4.420 nan 0.000 0.339 443 P C -0.026 177.264 177.300 -0.017 0.000 1.376 443 P CA -0.294 62.798 63.100 -0.013 0.000 0.797 443 P CB 0.399 32.091 31.700 -0.013 0.000 1.872 444 c N -0.209 118.382 118.600 -0.015 0.000 2.621 444 c HA 0.676 5.244 4.570 -0.003 0.000 0.272 444 c C 0.370 174.448 174.090 -0.021 0.000 1.119 444 c CA -0.452 55.868 56.329 -0.014 0.000 1.593 444 c CB -2.281 40.225 42.510 -0.006 0.000 1.749 444 c HN 0.481 nan 8.230 nan 0.000 0.420 445 I N 4.514 125.071 120.570 -0.022 0.000 2.406 445 I HA 0.473 4.641 4.170 -0.003 0.000 0.293 445 I C 0.910 176.993 176.117 -0.056 0.000 1.101 445 I CA 0.209 61.489 61.300 -0.034 0.000 1.334 445 I CB -0.216 37.769 38.000 -0.025 0.000 1.421 445 I HN 0.758 nan 8.210 nan 0.000 0.513 446 T N 2.157 116.663 114.554 -0.080 0.000 2.780 446 T HA 0.524 4.872 4.350 -0.003 0.000 0.294 446 T C -0.332 174.235 174.700 -0.223 0.000 0.949 446 T CA -0.548 61.466 62.100 -0.144 0.000 1.074 446 T CB 1.385 70.189 68.868 -0.106 0.000 0.910 446 T HN 0.750 nan 8.240 nan 0.000 0.501 447 D N 2.110 122.194 120.400 -0.527 0.000 2.268 447 D HA 0.523 5.161 4.640 -0.003 0.000 0.249 447 D C -0.473 175.187 176.300 -1.067 0.000 1.008 447 D CA -0.550 53.008 54.000 -0.737 0.000 0.939 447 D CB 1.293 41.541 40.800 -0.920 0.000 1.170 447 D HN 0.758 nan 8.370 nan 0.000 0.468 448 W N 1.366 122.094 121.300 -0.955 0.000 3.038 448 W HA 0.557 5.215 4.660 -0.003 0.000 0.347 448 W C -1.484 174.911 176.519 -0.206 0.000 1.219 448 W CA -0.870 56.100 57.345 -0.625 0.000 1.142 448 W CB 0.417 29.684 29.460 -0.321 0.000 1.484 448 W HN 0.488 nan 8.180 nan 0.000 0.586 449 Q N 0.610 120.493 119.800 0.138 0.000 2.687 449 Q HA 0.450 4.788 4.340 -0.003 0.000 0.295 449 Q C -2.070 174.024 176.000 0.157 0.000 0.920 449 Q CA -0.891 54.906 55.803 -0.010 0.000 0.766 449 Q CB 2.666 31.456 28.738 0.086 0.000 1.467 449 Q HN 0.614 nan 8.270 nan 0.000 0.415 450 Q N 0.499 120.351 119.800 0.087 0.000 2.394 450 Q HA 0.454 4.792 4.340 -0.003 0.000 0.273 450 Q C -1.352 174.703 176.000 0.092 0.000 1.089 450 Q CA -0.548 55.328 55.803 0.122 0.000 0.812 450 Q CB 2.098 30.956 28.738 0.199 0.000 1.353 450 Q HN 0.610 nan 8.270 nan 0.000 0.438 451 E N 2.069 122.354 120.200 0.142 0.000 2.317 451 E HA 0.291 4.639 4.350 -0.003 0.000 0.270 451 E C -1.341 175.402 176.600 0.238 0.000 0.885 451 E CA -0.732 55.778 56.400 0.183 0.000 0.760 451 E CB 1.774 31.617 29.700 0.240 0.000 1.227 451 E HN 0.642 nan 8.360 nan 0.000 0.434 452 D N 0.356 120.871 120.400 0.191 0.000 2.361 452 D HA 0.119 4.757 4.640 -0.003 0.000 0.239 452 D C 1.416 177.859 176.300 0.237 0.000 1.200 452 D CA 0.085 54.181 54.000 0.159 0.000 0.915 452 D CB 0.674 41.540 40.800 0.110 0.000 1.170 452 D HN 0.663 nan 8.370 nan 0.000 0.444 453 G N -0.470 108.393 108.800 0.105 0.000 2.586 453 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.215 453 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.215 453 G C 1.276 176.311 174.900 0.226 0.000 1.128 453 G CA 1.321 46.453 45.100 0.054 0.000 0.774 453 G HN 0.562 nan 8.290 nan 0.000 0.543 454 T N -1.805 112.875 114.554 0.210 0.000 3.044 454 T HA 0.185 4.533 4.350 -0.003 0.000 0.255 454 T C 1.065 175.865 174.700 0.167 0.000 1.073 454 T CA -0.141 62.061 62.100 0.169 0.000 1.125 454 T CB -0.035 68.893 68.868 0.099 0.000 0.908 454 T HN -0.078 nan 8.240 nan 0.000 0.480 455 V N 2.226 122.259 119.914 0.200 0.000 2.617 455 V HA 0.340 4.458 4.120 -0.003 0.000 0.304 455 V C 1.869 177.830 176.094 -0.223 0.000 1.040 455 V CA 1.408 63.725 62.300 0.028 0.000 1.149 455 V CB -0.226 31.638 31.823 0.069 0.000 0.914 455 V HN 0.814 nan 8.190 nan 0.000 0.487 456 H N 4.323 123.129 119.070 -0.441 0.000 2.927 456 H HA 0.496 5.050 4.556 -0.003 0.000 0.255 456 H C 1.076 175.732 175.328 -1.120 0.000 0.974 456 H CA 0.504 56.045 56.048 -0.844 0.000 1.199 456 H CB 0.505 30.015 29.762 -0.419 0.000 1.447 456 H HN 0.577 nan 8.280 nan 0.000 0.467 457 R N 0.454 120.594 120.500 -0.600 0.000 2.584 457 R HA 0.515 4.853 4.340 -0.003 0.000 0.276 457 R C -1.898 174.360 176.300 -0.070 0.000 1.046 457 R CA 0.247 56.160 56.100 -0.312 0.000 0.906 457 R CB 2.113 32.399 30.300 -0.022 0.000 1.215 457 R HN 0.402 nan 8.270 nan 0.000 0.449 458 T N 2.159 116.702 114.554 -0.019 0.000 2.739 458 T HA 0.504 4.852 4.350 -0.003 0.000 0.303 458 T C -1.797 172.697 174.700 -0.343 0.000 1.389 458 T CA -0.581 61.433 62.100 -0.143 0.000 1.001 458 T CB 0.902 69.644 68.868 -0.210 0.000 1.436 458 T HN 0.465 nan 8.240 nan 0.000 0.500 459 Y N 0.754 120.545 120.300 -0.848 0.000 2.487 459 Y HA 0.808 5.356 4.550 -0.003 0.000 0.337 459 Y C -0.665 174.825 175.900 -0.683 0.000 1.076 459 Y CA -1.561 55.934 58.100 -1.009 0.000 1.115 459 Y CB 0.681 38.107 38.460 -1.724 0.000 1.235 459 Y HN 0.526 nan 8.280 nan 0.000 0.468 460 L N 4.346 125.206 121.223 -0.606 0.000 2.462 460 L HA 0.310 4.648 4.340 -0.003 0.000 0.272 460 L C 0.303 176.807 176.870 -0.611 0.000 1.166 460 L CA -0.009 54.325 54.840 -0.844 0.000 0.880 460 L CB 0.294 41.570 42.059 -1.304 0.000 1.142 460 L HN 0.674 nan 8.230 nan 0.000 0.473 461 R N 3.417 123.627 120.500 -0.485 0.000 2.608 461 R HA 0.496 4.834 4.340 -0.003 0.000 0.277 461 R C 0.179 176.463 176.300 -0.025 0.000 1.341 461 R CA -0.233 55.728 56.100 -0.231 0.000 1.199 461 R CB 0.633 30.801 30.300 -0.220 0.000 1.156 461 R HN 0.867 nan 8.270 nan 0.000 0.558 462 G N -0.485 108.292 108.800 -0.039 0.000 2.368 462 G HA2 0.213 4.171 3.960 -0.003 0.000 0.293 462 G HA3 0.213 4.171 3.960 -0.003 0.000 0.293 462 G C -1.512 173.394 174.900 0.010 0.000 1.467 462 G CA -0.828 44.318 45.100 0.077 0.000 0.804 462 G HN 0.489 nan 8.290 nan 0.000 0.535 463 N N -0.200 118.528 118.700 0.047 0.000 2.415 463 N HA 0.578 5.316 4.740 -0.003 0.000 0.246 463 N C -0.360 175.177 175.510 0.046 0.000 1.078 463 N CA -0.113 52.953 53.050 0.028 0.000 0.942 463 N CB 0.869 39.378 38.487 0.036 0.000 1.140 463 N HN 0.512 nan 8.380 nan 0.000 0.501 464 L N 1.140 122.354 121.223 -0.015 0.000 2.344 464 L HA 0.809 5.147 4.340 -0.003 0.000 0.272 464 L C 0.899 177.829 176.870 0.100 0.000 1.035 464 L CA -0.900 53.932 54.840 -0.014 0.000 0.807 464 L CB 1.790 43.686 42.059 -0.271 0.000 1.237 464 L HN 0.718 nan 8.230 nan 0.000 0.442 465 A N 1.657 124.636 122.820 0.265 0.000 2.312 465 A HA 0.624 4.942 4.320 -0.003 0.000 0.328 465 A C -0.215 177.494 177.584 0.208 0.000 1.158 465 A CA -0.586 51.572 52.037 0.200 0.000 0.821 465 A CB 0.392 19.491 19.000 0.165 0.000 1.170 465 A HN 0.725 nan 8.150 nan 0.000 0.490 466 E N 0.361 120.637 120.200 0.126 0.000 2.349 466 E HA 0.401 4.749 4.350 -0.003 0.000 0.262 466 E C 0.128 176.797 176.600 0.115 0.000 1.088 466 E CA 0.153 56.626 56.400 0.122 0.000 0.899 466 E CB 0.696 30.445 29.700 0.081 0.000 1.044 466 E HN 0.714 nan 8.360 nan 0.000 0.420 467 S N 0.163 115.956 115.700 0.155 0.000 3.380 467 S HA -0.202 4.266 4.470 -0.003 0.000 0.300 467 S C -0.426 174.275 174.600 0.170 0.000 1.255 467 S CA 1.200 59.499 58.200 0.165 0.000 0.963 467 S CB -1.024 62.221 63.200 0.076 0.000 1.106 467 S HN 0.422 nan 8.310 nan 0.000 0.629 468 K N 0.116 120.545 120.400 0.049 0.000 2.259 468 K HA 0.530 4.848 4.320 -0.003 0.000 0.252 468 K C -0.142 175.994 176.600 -0.774 0.000 0.936 468 K CA -0.622 55.507 56.287 -0.264 0.000 0.810 468 K CB 1.922 34.206 32.500 -0.361 0.000 1.143 468 K HN 0.253 nan 8.250 nan 0.000 0.427 469 C N 3.909 122.612 119.300 -0.994 0.000 2.482 469 C HA 0.338 4.796 4.460 -0.003 0.000 0.378 469 C C -0.637 173.926 174.990 -0.713 0.000 1.284 469 C CA -0.394 57.844 59.018 -1.301 0.000 1.826 469 C CB -1.269 25.964 27.740 -0.844 0.000 2.473 469 C HN 0.613 nan 8.230 nan 0.000 0.562 470 Y N 4.981 125.062 120.300 -0.365 0.000 2.330 470 Y HA 0.513 5.061 4.550 -0.003 0.000 0.336 470 Y C 0.162 176.056 175.900 -0.010 0.000 1.036 470 Y CA -0.630 57.408 58.100 -0.102 0.000 1.125 470 Y CB 1.253 39.690 38.460 -0.037 0.000 1.194 470 Y HN 0.569 nan 8.280 nan 0.000 0.469 471 L N 6.016 127.354 121.223 0.193 0.000 2.314 471 L HA 0.480 4.818 4.340 -0.003 0.000 0.275 471 L C -0.862 176.128 176.870 0.199 0.000 1.068 471 L CA -0.230 54.706 54.840 0.159 0.000 0.894 471 L CB -0.646 41.473 42.059 0.100 0.000 1.275 471 L HN 0.463 nan 8.230 nan 0.000 0.432 472 I N 3.696 124.382 120.570 0.193 0.000 2.474 472 I HA 0.333 4.501 4.170 -0.003 0.000 0.287 472 I C 0.017 176.208 176.117 0.123 0.000 1.048 472 I CA -0.098 61.315 61.300 0.188 0.000 1.383 472 I CB 1.061 39.146 38.000 0.142 0.000 1.412 472 I HN 0.506 nan 8.210 nan 0.000 0.531 473 T N 5.081 119.699 114.554 0.106 0.000 2.937 473 T HA 0.397 4.745 4.350 -0.003 0.000 0.297 473 T C -0.447 174.239 174.700 -0.025 0.000 0.991 473 T CA -0.491 61.631 62.100 0.037 0.000 0.990 473 T CB 1.691 70.580 68.868 0.035 0.000 0.991 473 T HN 0.163 nan 8.240 nan 0.000 0.440 474 V N 3.722 123.572 119.914 -0.106 0.000 2.398 474 V HA 0.612 4.730 4.120 -0.003 0.000 0.286 474 V C 0.085 176.052 176.094 -0.212 0.000 1.026 474 V CA -0.498 61.654 62.300 -0.246 0.000 0.868 474 V CB 1.709 33.209 31.823 -0.538 0.000 0.982 474 V HN 1.025 nan 8.190 nan 0.000 0.443 475 T N 7.230 121.662 114.554 -0.203 0.000 2.841 475 T HA 0.505 4.853 4.350 -0.003 0.000 0.285 475 T C -2.868 171.731 174.700 -0.168 0.000 0.991 475 T CA -1.390 60.623 62.100 -0.146 0.000 0.966 475 T CB 2.050 70.838 68.868 -0.133 0.000 0.962 475 T HN 0.395 nan 8.240 nan 0.000 0.438 476 P HA 0.485 nan 4.420 nan 0.000 0.290 476 P C -1.038 176.031 177.300 -0.385 0.000 1.276 476 P CA -0.678 62.198 63.100 -0.373 0.000 0.808 476 P CB 0.910 32.371 31.700 -0.398 0.000 0.966 477 V N 4.602 124.236 119.914 -0.467 0.000 2.334 477 V HA 0.305 4.423 4.120 -0.003 0.000 0.281 477 V C -0.310 175.600 176.094 -0.306 0.000 1.016 477 V CA -0.452 61.715 62.300 -0.223 0.000 0.832 477 V CB -0.318 31.476 31.823 -0.049 0.000 0.999 477 V HN 0.429 nan 8.190 nan 0.000 0.439 478 Y N 2.053 122.356 120.300 0.004 0.000 2.408 478 Y HA 0.526 5.074 4.550 -0.003 0.000 0.324 478 Y C 1.714 177.620 175.900 0.009 0.000 1.302 478 Y CA 0.020 58.116 58.100 -0.006 0.000 1.384 478 Y CB 0.847 39.300 38.460 -0.011 0.000 1.367 478 Y HN 0.561 nan 8.280 nan 0.000 0.525 479 A N 0.260 123.191 122.820 0.185 0.000 1.917 479 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 479 A C 1.632 179.268 177.584 0.087 0.000 1.182 479 A CA 2.317 54.416 52.037 0.103 0.000 0.633 479 A CB -0.718 18.330 19.000 0.080 0.000 0.819 479 A HN 0.865 nan 8.150 nan 0.000 0.448 480 D N -1.049 119.413 120.400 0.102 0.000 2.123 480 D HA 0.293 4.931 4.640 -0.003 0.000 0.200 480 D C 1.239 177.569 176.300 0.050 0.000 0.976 480 D CA 1.518 55.558 54.000 0.068 0.000 0.831 480 D CB -0.251 40.589 40.800 0.067 0.000 0.974 480 D HN 0.616 nan 8.370 nan 0.000 0.469 481 G N -0.671 108.202 108.800 0.122 0.000 2.344 481 G HA2 0.249 4.207 3.960 -0.003 0.000 0.282 481 G HA3 0.249 4.207 3.960 -0.003 0.000 0.282 481 G C -2.971 172.064 174.900 0.225 0.000 1.281 481 G CA -0.963 44.177 45.100 0.067 0.000 0.877 481 G HN -0.167 nan 8.290 nan 0.000 0.494 482 P HA 0.422 nan 4.420 nan 0.000 0.270 482 P C 0.437 177.994 177.300 0.428 0.000 1.223 482 P CA 0.604 63.900 63.100 0.327 0.000 0.785 482 P CB 0.908 32.814 31.700 0.343 0.000 0.923 483 G N 0.173 109.191 108.800 0.364 0.000 2.552 483 G HA2 0.391 4.350 3.960 -0.003 0.000 0.324 483 G HA3 0.391 4.350 3.960 -0.003 0.000 0.324 483 G C -0.679 174.368 174.900 0.244 0.000 1.217 483 G CA -0.520 44.817 45.100 0.394 0.000 0.989 483 G HN 0.378 nan 8.290 nan 0.000 0.490 484 S N 1.702 117.516 115.700 0.188 0.000 2.533 484 S HA 0.282 4.750 4.470 -0.003 0.000 0.282 484 S C -1.985 172.670 174.600 0.092 0.000 1.304 484 S CA -0.446 57.825 58.200 0.118 0.000 1.063 484 S CB 0.996 64.244 63.200 0.080 0.000 0.881 484 S HN 0.338 nan 8.310 nan 0.000 0.493 485 P HA 0.309 nan 4.420 nan 0.000 0.270 485 P C -0.538 176.775 177.300 0.022 0.000 1.223 485 P CA -0.242 62.879 63.100 0.035 0.000 0.785 485 P CB 0.481 32.205 31.700 0.040 0.000 0.923 486 E N 0.523 120.721 120.200 -0.004 0.000 2.241 486 E HA 0.476 4.824 4.350 -0.003 0.000 0.263 486 E C -1.190 175.416 176.600 0.010 0.000 0.882 486 E CA -0.400 56.002 56.400 0.004 0.000 0.769 486 E CB 1.037 30.732 29.700 -0.008 0.000 1.185 486 E HN 0.192 nan 8.360 nan 0.000 0.415 487 S N 3.328 119.047 115.700 0.032 0.000 2.638 487 S HA 0.753 5.221 4.470 -0.003 0.000 0.298 487 S C -0.650 173.989 174.600 0.066 0.000 1.111 487 S CA -0.794 57.436 58.200 0.050 0.000 1.027 487 S CB 0.872 64.105 63.200 0.055 0.000 1.064 487 S HN 0.585 nan 8.310 nan 0.000 0.525 488 I N 1.053 121.677 120.570 0.090 0.000 2.735 488 I HA 0.339 4.507 4.170 -0.003 0.000 0.287 488 I C -1.881 174.328 176.117 0.154 0.000 1.452 488 I CA -0.622 60.744 61.300 0.110 0.000 1.061 488 I CB 1.333 39.399 38.000 0.109 0.000 1.383 488 I HN 0.516 nan 8.210 nan 0.000 0.425 489 K N 6.537 127.054 120.400 0.194 0.000 2.205 489 K HA 0.824 5.142 4.320 -0.003 0.000 0.279 489 K C -0.573 176.293 176.600 0.443 0.000 1.027 489 K CA -0.464 56.000 56.287 0.295 0.000 0.932 489 K CB 1.805 34.536 32.500 0.386 0.000 1.032 489 K HN 0.636 nan 8.250 nan 0.000 0.466 490 A N 2.765 125.806 122.820 0.368 0.000 2.574 490 A HA 0.523 4.841 4.320 -0.003 0.000 0.297 490 A C -1.933 175.785 177.584 0.222 0.000 1.062 490 A CA -0.752 51.530 52.037 0.408 0.000 0.686 490 A CB 0.763 19.927 19.000 0.274 0.000 1.285 490 A HN 0.586 nan 8.150 nan 0.000 0.403 491 Y N 1.086 121.494 120.300 0.181 0.000 2.420 491 Y HA 0.436 4.984 4.550 -0.004 0.000 0.334 491 Y C 1.150 177.126 175.900 0.127 0.000 1.094 491 Y CA -0.377 57.782 58.100 0.099 0.000 1.126 491 Y CB 1.902 40.328 38.460 -0.057 0.000 1.217 491 Y HN 0.675 nan 8.280 nan 0.000 0.462 492 L N 2.406 123.788 121.223 0.264 0.000 2.131 492 L HA 0.246 4.584 4.340 -0.003 0.000 0.206 492 L C 0.593 177.553 176.870 0.150 0.000 1.087 492 L CA 1.620 56.547 54.840 0.145 0.000 0.767 492 L CB -0.652 41.457 42.059 0.085 0.000 0.917 492 L HN 0.574 nan 8.230 nan 0.000 0.441 493 K N 0.243 120.755 120.400 0.187 0.000 2.731 493 K HA 0.457 4.775 4.320 -0.003 0.000 0.257 493 K C -0.408 176.260 176.600 0.113 0.000 1.032 493 K CA -0.444 55.919 56.287 0.127 0.000 0.983 493 K CB -0.185 32.368 32.500 0.088 0.000 1.248 493 K HN 0.387 nan 8.250 nan 0.000 0.484 494 Q N 0.184 120.005 119.800 0.035 0.000 2.584 494 Q HA 0.750 5.088 4.340 -0.003 0.000 0.218 494 Q C 0.252 176.215 176.000 -0.062 0.000 1.079 494 Q CA 0.441 56.171 55.803 -0.122 0.000 1.008 494 Q CB 1.390 30.002 28.738 -0.211 0.000 1.267 494 Q HN 1.060 nan 8.270 nan 0.000 0.586 495 A N 0.603 123.363 122.820 -0.099 0.000 2.586 495 A HA 0.553 4.871 4.320 -0.003 0.000 0.291 495 A C -2.774 174.772 177.584 -0.064 0.000 1.062 495 A CA -1.361 50.646 52.037 -0.051 0.000 0.666 495 A CB 0.951 19.938 19.000 -0.022 0.000 1.281 495 A HN 0.404 nan 8.150 nan 0.000 0.421 496 P HA 0.303 nan 4.420 nan 0.000 0.266 496 P C -2.489 174.776 177.300 -0.060 0.000 1.195 496 P CA -0.419 62.648 63.100 -0.056 0.000 0.768 496 P CB -0.281 31.390 31.700 -0.049 0.000 0.838 497 P HA -0.057 nan 4.420 nan 0.000 0.266 497 P C 0.762 178.037 177.300 -0.041 0.000 1.193 497 P CA 0.477 63.547 63.100 -0.051 0.000 0.770 497 P CB 0.205 31.873 31.700 -0.053 0.000 0.836 498 S N 0.193 115.880 115.700 -0.022 0.000 2.496 498 S HA 0.155 4.623 4.470 -0.003 0.000 0.224 498 S C 0.877 175.468 174.600 -0.014 0.000 0.996 498 S CA 0.553 58.743 58.200 -0.016 0.000 0.927 498 S CB -0.591 62.606 63.200 -0.006 0.000 0.774 498 S HN 0.600 nan 8.310 nan 0.000 0.524 499 K N 0.491 120.884 120.400 -0.011 0.000 2.443 499 K HA 0.780 5.098 4.320 -0.003 0.000 0.251 499 K C -0.228 176.367 176.600 -0.008 0.000 0.972 499 K CA -0.548 55.736 56.287 -0.005 0.000 0.833 499 K CB 1.212 33.719 32.500 0.012 0.000 1.317 499 K HN 0.419 nan 8.250 nan 0.000 0.441 500 G N 1.224 110.017 108.800 -0.012 0.000 2.473 500 G HA2 0.681 4.639 3.960 -0.003 0.000 0.321 500 G HA3 0.681 4.639 3.960 -0.003 0.000 0.321 500 G C -2.846 172.042 174.900 -0.019 0.000 1.200 500 G CA -1.715 43.373 45.100 -0.020 0.000 0.963 500 G HN 0.470 nan 8.290 nan 0.000 0.483 501 P HA 0.174 nan 4.420 nan 0.000 0.264 501 P C -0.014 177.218 177.300 -0.113 0.000 1.193 501 P CA 0.257 63.284 63.100 -0.121 0.000 0.763 501 P CB 0.739 32.178 31.700 -0.435 0.000 0.810 502 T N 3.365 117.895 114.554 -0.040 0.000 2.727 502 T HA 0.256 4.604 4.350 -0.003 0.000 0.298 502 T C 0.037 174.703 174.700 -0.057 0.000 0.942 502 T CA -0.185 61.895 62.100 -0.034 0.000 0.997 502 T CB 0.235 69.107 68.868 0.006 0.000 0.917 502 T HN 0.103 nan 8.240 nan 0.000 0.487 503 V N 5.979 125.795 119.914 -0.163 0.000 2.716 503 V HA 0.820 4.938 4.120 -0.003 0.000 0.304 503 V C -0.323 175.390 176.094 -0.635 0.000 1.053 503 V CA -0.591 61.561 62.300 -0.246 0.000 0.984 503 V CB 1.176 32.850 31.823 -0.247 0.000 1.021 503 V HN 0.974 nan 8.190 nan 0.000 0.467 504 R N 2.276 122.459 120.500 -0.529 0.000 2.680 504 R HA 0.566 4.904 4.340 -0.003 0.000 0.269 504 R C -0.861 175.299 176.300 -0.234 0.000 1.026 504 R CA -0.509 55.210 56.100 -0.635 0.000 0.889 504 R CB 1.255 31.423 30.300 -0.221 0.000 1.241 504 R HN 0.649 nan 8.270 nan 0.000 0.463 505 T N -1.132 113.434 114.554 0.019 0.000 2.868 505 T HA 0.213 4.561 4.350 -0.003 0.000 0.292 505 T C 0.512 175.209 174.700 -0.004 0.000 1.028 505 T CA -0.593 61.539 62.100 0.054 0.000 1.059 505 T CB 2.013 70.935 68.868 0.091 0.000 0.991 505 T HN 0.815 nan 8.240 nan 0.000 0.531 506 K N 0.675 121.046 120.400 -0.048 0.000 2.312 506 K HA 0.376 4.694 4.320 -0.003 0.000 0.206 506 K C 0.601 177.164 176.600 -0.061 0.000 1.121 506 K CA 0.312 56.567 56.287 -0.053 0.000 0.923 506 K CB 0.313 32.771 32.500 -0.070 0.000 1.162 506 K HN 0.767 nan 8.250 nan 0.000 0.478 507 K N 0.214 120.559 120.400 -0.091 0.000 2.469 507 K HA 0.715 5.033 4.320 -0.003 0.000 0.254 507 K C -1.087 175.422 176.600 -0.152 0.000 0.939 507 K CA -0.167 56.062 56.287 -0.096 0.000 0.812 507 K CB 1.523 33.974 32.500 -0.081 0.000 1.301 507 K HN 0.150 nan 8.250 nan 0.000 0.433 508 V N 1.294 121.125 119.914 -0.138 0.000 2.398 508 V HA 0.768 4.886 4.120 -0.003 0.000 0.282 508 V C 0.385 176.426 176.094 -0.090 0.000 1.014 508 V CA -0.155 62.035 62.300 -0.184 0.000 0.838 508 V CB 1.253 32.948 31.823 -0.213 0.000 1.018 508 V HN 1.179 nan 8.190 nan 0.000 0.432 509 G N 2.181 110.933 108.800 -0.080 0.000 2.547 509 G HA2 0.581 4.539 3.960 -0.003 0.000 0.291 509 G HA3 0.581 4.539 3.960 -0.003 0.000 0.291 509 G C 0.838 175.737 174.900 -0.000 0.000 1.211 509 G CA 0.365 45.444 45.100 -0.036 0.000 0.950 509 G HN 1.335 nan 8.290 nan 0.000 0.504 510 K N -0.669 119.739 120.400 0.014 0.000 2.280 510 K HA -0.035 4.283 4.320 -0.003 0.000 0.202 510 K C 1.539 178.171 176.600 0.054 0.000 1.047 510 K CA 1.911 58.222 56.287 0.041 0.000 0.942 510 K CB -0.272 32.248 32.500 0.032 0.000 0.739 510 K HN 0.486 nan 8.250 nan 0.000 0.457 511 N N -1.679 117.037 118.700 0.026 0.000 2.075 511 N HA 0.139 4.877 4.740 -0.003 0.000 0.226 511 N C -0.298 175.198 175.510 -0.022 0.000 1.343 511 N CA 0.777 53.839 53.050 0.020 0.000 0.881 511 N CB 1.312 39.809 38.487 0.017 0.000 1.100 511 N HN 0.636 nan 8.380 nan 0.000 0.495 512 E N 0.224 120.399 120.200 -0.043 0.000 2.248 512 E HA 0.836 5.184 4.350 -0.003 0.000 0.267 512 E C -1.354 175.176 176.600 -0.117 0.000 0.877 512 E CA -0.930 55.420 56.400 -0.083 0.000 0.759 512 E CB 2.033 31.685 29.700 -0.079 0.000 1.182 512 E HN 0.263 nan 8.360 nan 0.000 0.418 513 A N 0.968 123.693 122.820 -0.158 0.000 2.386 513 A HA 0.770 5.088 4.320 -0.003 0.000 0.311 513 A C -0.864 176.610 177.584 -0.183 0.000 1.068 513 A CA -0.572 51.319 52.037 -0.243 0.000 0.743 513 A CB 1.703 20.442 19.000 -0.434 0.000 1.258 513 A HN 0.919 nan 8.150 nan 0.000 0.429 514 V N 3.475 123.284 119.914 -0.175 0.000 2.357 514 V HA 0.380 4.498 4.120 -0.003 0.000 0.284 514 V C -0.261 175.802 176.094 -0.052 0.000 1.018 514 V CA -0.164 62.073 62.300 -0.104 0.000 0.841 514 V CB 0.867 32.626 31.823 -0.106 0.000 0.991 514 V HN 0.747 nan 8.190 nan 0.000 0.437 515 L N 5.261 126.518 121.223 0.057 0.000 2.360 515 L HA 0.787 5.125 4.340 -0.003 0.000 0.271 515 L C 0.173 177.135 176.870 0.154 0.000 1.057 515 L CA -0.384 54.548 54.840 0.154 0.000 0.803 515 L CB 1.497 43.741 42.059 0.308 0.000 1.207 515 L HN 0.823 nan 8.230 nan 0.000 0.445 516 E N 0.749 121.039 120.200 0.150 0.000 2.458 516 E HA 0.706 5.054 4.350 -0.003 0.000 0.278 516 E C -1.621 175.105 176.600 0.209 0.000 1.004 516 E CA -0.891 55.480 56.400 -0.050 0.000 0.823 516 E CB 2.146 31.750 29.700 -0.159 0.000 1.396 516 E HN 0.617 nan 8.360 nan 0.000 0.463 517 W N -0.048 121.185 121.300 -0.112 0.000 2.698 517 W HA 0.572 5.231 4.660 -0.001 0.000 0.445 517 W C -2.030 174.441 176.519 -0.079 0.000 1.013 517 W CA -0.616 56.658 57.345 -0.119 0.000 1.202 517 W CB 0.065 29.425 29.460 -0.166 0.000 1.453 517 W HN 0.358 nan 8.180 nan 0.000 0.610 518 D N 0.799 121.351 120.400 0.253 0.000 2.433 518 D HA 0.277 4.915 4.640 -0.003 0.000 0.236 518 D C -0.794 175.685 176.300 0.299 0.000 1.026 518 D CA -0.717 53.371 54.000 0.148 0.000 0.884 518 D CB 1.797 42.657 40.800 0.101 0.000 1.384 518 D HN 0.352 nan 8.370 nan 0.000 0.477 519 Q N 0.601 120.533 119.800 0.220 0.000 2.332 519 Q HA 0.251 4.589 4.340 -0.003 0.000 0.263 519 Q C -0.042 176.090 176.000 0.220 0.000 0.979 519 Q CA -0.250 55.728 55.803 0.291 0.000 0.885 519 Q CB 1.065 29.939 28.738 0.227 0.000 1.218 519 Q HN 0.296 nan 8.270 nan 0.000 0.405 520 L N 5.132 126.498 121.223 0.239 0.000 2.513 520 L HA 0.068 4.406 4.340 -0.003 0.000 0.272 520 L C -1.978 174.962 176.870 0.116 0.000 1.187 520 L CA -1.621 53.311 54.840 0.154 0.000 0.895 520 L CB -0.249 41.894 42.059 0.140 0.000 1.147 520 L HN 0.311 nan 8.230 nan 0.000 0.483 521 P HA -0.047 nan 4.420 nan 0.000 0.266 521 P C 1.002 178.337 177.300 0.059 0.000 1.195 521 P CA -0.233 62.907 63.100 0.065 0.000 0.768 521 P CB 0.596 32.325 31.700 0.047 0.000 0.838 522 V N 1.671 121.618 119.914 0.055 0.000 2.636 522 V HA -0.273 3.845 4.120 -0.003 0.000 0.258 522 V C 1.479 177.594 176.094 0.035 0.000 1.092 522 V CA 1.965 64.297 62.300 0.053 0.000 1.110 522 V CB -1.102 30.744 31.823 0.039 0.000 0.685 522 V HN 0.551 nan 8.190 nan 0.000 0.481 523 D N 1.110 121.523 120.400 0.022 0.000 2.092 523 D HA -0.134 4.504 4.640 -0.003 0.000 0.193 523 D C 2.023 178.334 176.300 0.019 0.000 0.994 523 D CA 1.980 55.985 54.000 0.009 0.000 0.828 523 D CB -0.453 40.351 40.800 0.007 0.000 0.963 523 D HN 0.602 nan 8.370 nan 0.000 0.450 524 V N -1.871 118.058 119.914 0.025 0.000 3.649 524 V HA 0.099 4.217 4.120 -0.003 0.000 0.275 524 V C 1.853 177.957 176.094 0.017 0.000 1.281 524 V CA 0.310 62.622 62.300 0.020 0.000 1.143 524 V CB -0.281 31.554 31.823 0.020 0.000 0.892 524 V HN -0.025 nan 8.190 nan 0.000 0.441 525 Q N 0.691 120.507 119.800 0.027 0.000 2.079 525 Q HA -0.134 4.204 4.340 -0.003 0.000 0.200 525 Q C 0.883 176.858 176.000 -0.040 0.000 0.974 525 Q CA 1.303 57.108 55.803 0.004 0.000 0.840 525 Q CB -0.139 28.613 28.738 0.024 0.000 0.898 525 Q HN 0.735 nan 8.270 nan 0.000 0.430 526 N N -0.900 117.804 118.700 0.007 0.000 2.778 526 N HA -0.158 4.580 4.740 -0.003 0.000 0.249 526 N C -0.350 174.998 175.510 -0.270 0.000 1.069 526 N CA 1.406 54.454 53.050 -0.003 0.000 0.831 526 N CB -1.274 37.200 38.487 -0.022 0.000 1.142 526 N HN 0.455 nan 8.380 nan 0.000 0.573 527 G N -2.064 106.381 108.800 -0.591 0.000 2.358 527 G HA2 0.376 4.334 3.960 -0.003 0.000 0.301 527 G HA3 0.376 4.334 3.960 -0.003 0.000 0.301 527 G C -1.182 173.287 174.900 -0.717 0.000 1.539 527 G CA -1.053 43.312 45.100 -1.225 0.000 0.893 527 G HN -0.000 nan 8.290 nan 0.000 0.636 528 F N 1.144 120.816 119.950 -0.464 0.000 2.590 528 F HA 0.214 4.739 4.527 -0.004 0.000 0.389 528 F C 1.381 177.115 175.800 -0.110 0.000 1.049 528 F CA -0.455 57.467 58.000 -0.131 0.000 1.199 528 F CB 0.464 39.437 39.000 -0.046 0.000 1.058 528 F HN 0.086 nan 8.300 nan 0.000 0.556 529 I N 6.012 126.635 120.570 0.087 0.000 2.471 529 I HA 0.011 4.179 4.170 -0.003 0.000 0.294 529 I C 1.361 177.460 176.117 -0.031 0.000 1.123 529 I CA 0.135 61.423 61.300 -0.019 0.000 1.336 529 I CB 0.426 38.371 38.000 -0.092 0.000 1.430 529 I HN 0.567 nan 8.210 nan 0.000 0.533 530 R N 4.864 125.354 120.500 -0.017 0.000 2.073 530 R HA -0.027 4.311 4.340 -0.003 0.000 0.229 530 R C 0.308 176.559 176.300 -0.082 0.000 1.120 530 R CA 0.819 56.902 56.100 -0.028 0.000 0.967 530 R CB -0.513 29.783 30.300 -0.007 0.000 0.862 530 R HN 0.853 nan 8.270 nan 0.000 0.436 531 N N -2.830 115.805 118.700 -0.107 0.000 3.185 531 N HA 0.093 4.831 4.740 -0.003 0.000 0.238 531 N C -1.212 174.208 175.510 -0.150 0.000 1.451 531 N CA -0.714 52.243 53.050 -0.155 0.000 0.888 531 N CB 0.332 38.760 38.487 -0.099 0.000 1.413 531 N HN -0.189 nan 8.380 nan 0.000 0.511 532 Y N -0.518 119.820 120.300 0.063 0.000 2.593 532 Y HA 0.803 5.351 4.550 -0.003 0.000 0.330 532 Y C 0.306 176.205 175.900 -0.002 0.000 1.223 532 Y CA -0.334 57.793 58.100 0.046 0.000 1.350 532 Y CB 1.510 39.935 38.460 -0.058 0.000 1.499 532 Y HN 0.602 nan 8.280 nan 0.000 0.554 533 T N 1.542 116.178 114.554 0.136 0.000 3.578 533 T HA 0.400 4.748 4.350 -0.003 0.000 0.343 533 T C -1.209 173.300 174.700 -0.318 0.000 1.126 533 T CA -0.600 61.413 62.100 -0.146 0.000 1.092 533 T CB 0.532 69.325 68.868 -0.125 0.000 1.160 533 T HN 0.329 nan 8.240 nan 0.000 0.469 534 I N 3.808 124.131 120.570 -0.412 0.000 2.321 534 I HA 0.462 4.630 4.170 -0.003 0.000 0.291 534 I C -0.772 175.133 176.117 -0.353 0.000 0.998 534 I CA -0.593 60.543 61.300 -0.273 0.000 1.227 534 I CB 0.747 38.669 38.000 -0.130 0.000 1.368 534 I HN 0.511 nan 8.210 nan 0.000 0.466 535 F N 7.004 126.982 119.950 0.046 0.000 2.443 535 F HA 0.538 5.063 4.527 -0.003 0.000 0.335 535 F C -0.150 175.723 175.800 0.121 0.000 1.104 535 F CA -0.638 57.366 58.000 0.007 0.000 1.013 535 F CB 1.191 40.195 39.000 0.006 0.000 1.136 535 F HN 0.337 nan 8.300 nan 0.000 0.470 536 Y N 0.833 121.269 120.300 0.226 0.000 2.581 536 Y HA 0.851 5.400 4.550 -0.003 0.000 0.337 536 Y C -1.279 174.733 175.900 0.187 0.000 1.108 536 Y CA -1.792 56.418 58.100 0.183 0.000 1.033 536 Y CB 1.649 40.196 38.460 0.144 0.000 1.318 536 Y HN 0.689 nan 8.280 nan 0.000 0.459 537 R N 0.577 121.338 120.500 0.435 0.000 2.733 537 R HA 0.800 5.138 4.340 -0.003 0.000 0.272 537 R C -1.727 174.728 176.300 0.259 0.000 1.029 537 R CA -0.934 55.356 56.100 0.316 0.000 0.888 537 R CB 1.918 32.297 30.300 0.132 0.000 1.251 537 R HN 0.849 nan 8.270 nan 0.000 0.464 538 T N -0.836 113.772 114.554 0.089 0.000 2.831 538 T HA 0.379 4.727 4.350 -0.003 0.000 0.287 538 T C 0.961 175.594 174.700 -0.112 0.000 1.070 538 T CA -0.809 61.176 62.100 -0.192 0.000 1.010 538 T CB 1.068 69.634 68.868 -0.503 0.000 1.264 538 T HN 0.467 nan 8.240 nan 0.000 0.532 539 I N 1.387 121.864 120.570 -0.154 0.000 2.248 539 I HA 0.046 4.214 4.170 -0.003 0.000 0.248 539 I C 1.395 177.481 176.117 -0.053 0.000 1.107 539 I CA 2.050 63.294 61.300 -0.092 0.000 1.373 539 I CB -0.580 37.362 38.000 -0.096 0.000 1.055 539 I HN 0.621 nan 8.210 nan 0.000 0.418 540 I N -0.077 120.466 120.570 -0.045 0.000 2.537 540 I HA 0.829 4.997 4.170 -0.003 0.000 0.276 540 I C 0.349 176.473 176.117 0.011 0.000 1.063 540 I CA -0.095 61.197 61.300 -0.015 0.000 1.144 540 I CB 0.408 38.400 38.000 -0.013 0.000 1.252 540 I HN 0.207 nan 8.210 nan 0.000 0.480 541 G N 2.467 111.280 108.800 0.021 0.000 2.226 541 G HA2 0.606 4.564 3.960 -0.003 0.000 0.257 541 G HA3 0.606 4.564 3.960 -0.003 0.000 0.257 541 G C -0.536 174.391 174.900 0.045 0.000 1.732 541 G CA -0.015 45.111 45.100 0.044 0.000 0.914 541 G HN 1.965 nan 8.290 nan 0.000 0.742 542 N N 0.557 119.278 118.700 0.034 0.000 2.345 542 N HA 0.454 5.192 4.740 -0.003 0.000 0.243 542 N C 0.722 176.246 175.510 0.024 0.000 1.246 542 N CA 1.059 54.124 53.050 0.024 0.000 0.863 542 N CB 0.313 38.810 38.487 0.016 0.000 1.096 542 N HN 1.259 nan 8.380 nan 0.000 0.446 543 E N -0.236 119.972 120.200 0.014 0.000 2.383 543 E HA 0.300 4.648 4.350 -0.003 0.000 0.264 543 E C -0.588 175.959 176.600 -0.088 0.000 1.050 543 E CA -0.263 56.132 56.400 -0.008 0.000 0.896 543 E CB 0.463 30.181 29.700 0.030 0.000 0.982 543 E HN 0.493 nan 8.360 nan 0.000 0.424 544 T N 1.635 116.000 114.554 -0.315 0.000 2.867 544 T HA 0.544 4.892 4.350 -0.003 0.000 0.282 544 T C -0.551 173.898 174.700 -0.418 0.000 1.000 544 T CA -0.508 61.319 62.100 -0.456 0.000 1.042 544 T CB 1.471 69.819 68.868 -0.868 0.000 0.973 544 T HN 0.624 nan 8.240 nan 0.000 0.465 545 A N 2.927 125.595 122.820 -0.254 0.000 2.293 545 A HA 0.663 4.981 4.320 -0.003 0.000 0.312 545 A C -0.444 176.968 177.584 -0.288 0.000 1.309 545 A CA -0.597 51.252 52.037 -0.314 0.000 0.839 545 A CB 0.445 19.344 19.000 -0.169 0.000 1.155 545 A HN 0.675 nan 8.150 nan 0.000 0.501 546 V N 3.911 123.634 119.914 -0.319 0.000 2.435 546 V HA 0.298 4.416 4.120 -0.003 0.000 0.290 546 V C 0.179 176.089 176.094 -0.306 0.000 1.030 546 V CA -0.917 61.254 62.300 -0.214 0.000 0.881 546 V CB 1.663 33.433 31.823 -0.088 0.000 0.983 546 V HN 0.930 nan 8.190 nan 0.000 0.445 547 N N 3.398 121.959 118.700 -0.232 0.000 2.509 547 N HA 0.537 5.275 4.740 -0.003 0.000 0.287 547 N C -1.252 174.137 175.510 -0.202 0.000 1.121 547 N CA -0.065 52.862 53.050 -0.206 0.000 0.977 547 N CB 1.923 40.321 38.487 -0.149 0.000 1.167 547 N HN 0.398 nan 8.380 nan 0.000 0.476 548 V N 0.584 120.429 119.914 -0.115 0.000 2.841 548 V HA 0.320 4.438 4.120 -0.003 0.000 0.310 548 V C 0.183 176.316 176.094 0.065 0.000 1.090 548 V CA -0.978 61.313 62.300 -0.016 0.000 0.930 548 V CB 1.192 33.049 31.823 0.057 0.000 1.014 548 V HN 0.815 nan 8.190 nan 0.000 0.425 549 D N 1.477 121.843 120.400 -0.057 0.000 2.399 549 D HA 0.508 5.146 4.640 -0.003 0.000 0.241 549 D C 1.403 177.752 176.300 0.081 0.000 1.133 549 D CA 0.428 54.337 54.000 -0.152 0.000 0.890 549 D CB 0.972 41.435 40.800 -0.561 0.000 1.201 549 D HN 1.143 nan 8.370 nan 0.000 0.432 550 S N -0.408 115.281 115.700 -0.020 0.000 2.400 550 S HA 0.194 4.662 4.470 -0.003 0.000 0.232 550 S C 2.179 176.904 174.600 0.210 0.000 1.025 550 S CA 2.286 60.435 58.200 -0.085 0.000 0.993 550 S CB -0.379 62.749 63.200 -0.120 0.000 0.808 550 S HN 1.282 nan 8.310 nan 0.000 0.478 551 S N 0.303 116.136 115.700 0.222 0.000 2.614 551 S HA 0.320 4.788 4.470 -0.003 0.000 0.230 551 S C 0.270 175.099 174.600 0.383 0.000 0.952 551 S CA -0.628 57.736 58.200 0.273 0.000 0.949 551 S CB -0.224 63.086 63.200 0.184 0.000 0.786 551 S HN 0.711 nan 8.310 nan 0.000 0.478 552 H N 0.385 119.624 119.070 0.283 0.000 2.562 552 H HA 0.228 4.782 4.556 -0.003 0.000 0.314 552 H C 0.273 175.586 175.328 -0.025 0.000 1.079 552 H CA -0.393 55.755 56.048 0.167 0.000 1.349 552 H CB 1.491 31.407 29.762 0.257 0.000 1.432 552 H HN 0.176 nan 8.280 nan 0.000 0.479 553 T N 3.020 117.367 114.554 -0.345 0.000 3.022 553 T HA 0.055 4.403 4.350 -0.003 0.000 0.250 553 T C 0.216 174.031 174.700 -1.476 0.000 1.060 553 T CA 0.434 61.930 62.100 -1.007 0.000 1.013 553 T CB 0.347 68.872 68.868 -0.571 0.000 0.982 553 T HN 0.624 nan 8.240 nan 0.000 0.508 554 E N -0.081 119.634 120.200 -0.809 0.000 2.317 554 E HA 0.584 4.932 4.350 -0.003 0.000 0.270 554 E C -1.795 174.793 176.600 -0.021 0.000 0.885 554 E CA -0.843 55.261 56.400 -0.493 0.000 0.760 554 E CB 2.817 32.334 29.700 -0.305 0.000 1.227 554 E HN 0.219 nan 8.360 nan 0.000 0.434 555 Y N 0.018 120.352 120.300 0.057 0.000 2.677 555 Y HA 0.479 5.027 4.550 -0.003 0.000 0.334 555 Y C -1.320 174.633 175.900 0.089 0.000 1.154 555 Y CA -0.338 57.858 58.100 0.160 0.000 1.070 555 Y CB 2.537 41.194 38.460 0.328 0.000 1.294 555 Y HN 0.432 nan 8.280 nan 0.000 0.475 556 T N 3.948 118.106 114.554 -0.660 0.000 2.971 556 T HA 0.497 4.845 4.350 -0.003 0.000 0.304 556 T C -1.444 173.028 174.700 -0.380 0.000 1.038 556 T CA -0.656 61.213 62.100 -0.385 0.000 1.007 556 T CB 1.104 69.782 68.868 -0.318 0.000 1.055 556 T HN 0.468 nan 8.240 nan 0.000 0.451 557 L N 2.600 123.731 121.223 -0.154 0.000 2.272 557 L HA 0.638 4.976 4.340 -0.003 0.000 0.289 557 L C 0.311 177.086 176.870 -0.159 0.000 1.032 557 L CA -0.530 54.225 54.840 -0.141 0.000 0.810 557 L CB 1.311 43.223 42.059 -0.245 0.000 1.205 557 L HN 0.579 nan 8.230 nan 0.000 0.422 558 S N 1.015 116.649 115.700 -0.111 0.000 2.739 558 S HA 0.710 5.178 4.470 -0.003 0.000 0.306 558 S C 0.676 175.248 174.600 -0.047 0.000 1.115 558 S CA 0.031 58.185 58.200 -0.077 0.000 0.985 558 S CB 1.631 64.798 63.200 -0.054 0.000 1.133 558 S HN 0.890 nan 8.310 nan 0.000 0.541 559 S N -1.545 114.144 115.700 -0.019 0.000 3.682 559 S HA 0.024 4.492 4.470 -0.003 0.000 0.354 559 S C 0.173 174.788 174.600 0.026 0.000 1.034 559 S CA 0.808 59.018 58.200 0.016 0.000 1.084 559 S CB -2.471 60.752 63.200 0.039 0.000 0.903 559 S HN 1.408 nan 8.310 nan 0.000 0.470 560 L N -0.124 121.101 121.223 0.003 0.000 2.472 560 L HA 0.980 5.318 4.340 -0.003 0.000 0.256 560 L C 0.900 177.864 176.870 0.157 0.000 1.111 560 L CA 0.087 54.954 54.840 0.045 0.000 0.800 560 L CB 0.177 42.204 42.059 -0.054 0.000 1.286 560 L HN 0.738 nan 8.230 nan 0.000 0.479 561 T N 1.492 116.222 114.554 0.294 0.000 2.758 561 T HA 0.631 4.979 4.350 -0.003 0.000 0.285 561 T C 0.714 175.517 174.700 0.173 0.000 0.981 561 T CA 0.394 62.612 62.100 0.197 0.000 0.965 561 T CB 0.573 69.536 68.868 0.159 0.000 0.927 561 T HN 1.486 nan 8.240 nan 0.000 0.448 562 S N 1.729 117.494 115.700 0.109 0.000 2.559 562 S HA 0.402 4.870 4.470 -0.003 0.000 0.282 562 S C 1.176 175.820 174.600 0.074 0.000 1.336 562 S CA 0.335 58.588 58.200 0.088 0.000 1.037 562 S CB -0.784 62.450 63.200 0.057 0.000 0.853 562 S HN 1.281 nan 8.310 nan 0.000 0.523 563 D N -1.094 119.348 120.400 0.070 0.000 2.692 563 D HA 0.322 4.960 4.640 -0.003 0.000 0.233 563 D C 0.520 176.836 176.300 0.027 0.000 1.172 563 D CA 2.218 56.247 54.000 0.047 0.000 0.636 563 D CB -2.146 38.672 40.800 0.029 0.000 1.028 563 D HN 1.909 nan 8.370 nan 0.000 0.419 564 T N -1.554 113.024 114.554 0.040 0.000 2.906 564 T HA 0.789 5.137 4.350 -0.003 0.000 0.295 564 T C -0.101 174.539 174.700 -0.099 0.000 1.075 564 T CA -0.272 61.795 62.100 -0.055 0.000 1.005 564 T CB 1.527 70.333 68.868 -0.103 0.000 1.136 564 T HN 1.157 nan 8.240 nan 0.000 0.498 565 L N 1.493 122.568 121.223 -0.247 0.000 2.325 565 L HA 0.811 5.149 4.340 -0.003 0.000 0.279 565 L C -1.695 174.857 176.870 -0.530 0.000 1.054 565 L CA -0.589 54.090 54.840 -0.268 0.000 0.804 565 L CB 0.891 42.831 42.059 -0.197 0.000 1.200 565 L HN 0.683 nan 8.230 nan 0.000 0.436 566 Y N 4.151 124.215 120.300 -0.393 0.000 2.457 566 Y HA 0.594 5.142 4.550 -0.003 0.000 0.343 566 Y C -0.472 175.152 175.900 -0.460 0.000 0.994 566 Y CA -0.576 57.257 58.100 -0.445 0.000 1.031 566 Y CB 2.130 40.209 38.460 -0.635 0.000 1.246 566 Y HN 0.504 nan 8.280 nan 0.000 0.449 567 M N 3.962 123.544 119.600 -0.030 0.000 2.205 567 M HA 0.681 5.160 4.480 -0.003 0.000 0.344 567 M C -1.187 175.196 176.300 0.139 0.000 1.085 567 M CA -0.569 54.729 55.300 -0.003 0.000 1.001 567 M CB 1.305 33.912 32.600 0.011 0.000 1.626 567 M HN 0.319 nan 8.290 nan 0.000 0.442 568 V N 2.527 122.551 119.914 0.185 0.000 3.001 568 V HA 0.834 4.952 4.120 -0.003 0.000 0.314 568 V C -0.697 175.558 176.094 0.268 0.000 1.099 568 V CA -0.944 61.534 62.300 0.298 0.000 0.989 568 V CB 2.305 34.372 31.823 0.406 0.000 1.040 568 V HN 0.951 nan 8.190 nan 0.000 0.434 569 R N 2.324 122.971 120.500 0.246 0.000 2.633 569 R HA 0.662 5.001 4.340 -0.003 0.000 0.255 569 R C -2.074 174.329 176.300 0.173 0.000 1.106 569 R CA -0.736 55.472 56.100 0.180 0.000 0.959 569 R CB 1.536 31.927 30.300 0.151 0.000 1.259 569 R HN 0.634 nan 8.270 nan 0.000 0.453 570 M N 2.206 121.823 119.600 0.029 0.000 2.404 570 M HA 0.641 5.119 4.480 -0.003 0.000 0.338 570 M C -0.603 175.708 176.300 0.018 0.000 1.150 570 M CA -0.843 54.420 55.300 -0.062 0.000 1.016 570 M CB 2.340 34.703 32.600 -0.395 0.000 1.672 570 M HN 0.870 nan 8.290 nan 0.000 0.448 571 A N 2.072 124.954 122.820 0.104 0.000 2.342 571 A HA 0.887 5.205 4.320 -0.003 0.000 0.323 571 A C -0.819 176.767 177.584 0.003 0.000 1.125 571 A CA -0.685 51.359 52.037 0.013 0.000 0.785 571 A CB 1.146 20.173 19.000 0.045 0.000 1.221 571 A HN 0.866 nan 8.150 nan 0.000 0.463 572 A N 1.634 124.389 122.820 -0.110 0.000 2.292 572 A HA 0.710 5.028 4.320 -0.003 0.000 0.319 572 A C -1.225 176.204 177.584 -0.258 0.000 1.206 572 A CA -0.239 51.779 52.037 -0.032 0.000 0.835 572 A CB 0.178 19.206 19.000 0.047 0.000 1.164 572 A HN 0.725 nan 8.150 nan 0.000 0.505 573 Y N 0.946 121.215 120.300 -0.053 0.000 2.393 573 Y HA 0.528 5.076 4.550 -0.004 0.000 0.341 573 Y C 1.189 177.048 175.900 -0.069 0.000 0.988 573 Y CA -0.106 57.967 58.100 -0.045 0.000 1.078 573 Y CB 2.426 40.864 38.460 -0.036 0.000 1.203 573 Y HN 0.848 nan 8.280 nan 0.000 0.453 574 T N -2.975 111.627 114.554 0.080 0.000 2.855 574 T HA 0.235 4.583 4.350 -0.003 0.000 0.275 574 T C 0.411 175.140 174.700 0.049 0.000 1.022 574 T CA -0.654 61.457 62.100 0.020 0.000 0.977 574 T CB 0.759 69.589 68.868 -0.064 0.000 1.559 574 T HN 0.492 nan 8.240 nan 0.000 0.600 575 D N 0.348 120.759 120.400 0.017 0.000 2.347 575 D HA 0.033 4.671 4.640 -0.003 0.000 0.213 575 D C 0.990 177.306 176.300 0.027 0.000 0.985 575 D CA 0.534 54.550 54.000 0.028 0.000 0.879 575 D CB 0.234 41.053 40.800 0.031 0.000 0.919 575 D HN 0.464 nan 8.370 nan 0.000 0.526 576 E N 0.268 120.478 120.200 0.016 0.000 2.538 576 E HA 0.344 4.692 4.350 -0.003 0.000 0.207 576 E C 1.035 177.654 176.600 0.030 0.000 1.002 576 E CA -0.176 56.233 56.400 0.016 0.000 0.952 576 E CB 1.580 31.278 29.700 -0.003 0.000 1.031 576 E HN 0.175 nan 8.360 nan 0.000 0.476 577 G N -0.491 108.349 108.800 0.065 0.000 2.359 577 G HA2 0.260 4.218 3.960 -0.003 0.000 0.303 577 G HA3 0.260 4.218 3.960 -0.003 0.000 0.303 577 G C -0.386 174.555 174.900 0.069 0.000 1.293 577 G CA -0.548 44.611 45.100 0.098 0.000 0.964 577 G HN 0.245 nan 8.290 nan 0.000 0.531 578 G N -1.099 107.662 108.800 -0.066 0.000 2.735 578 G HA2 0.815 4.773 3.960 -0.003 0.000 0.301 578 G HA3 0.815 4.773 3.960 -0.003 0.000 0.301 578 G C -1.108 173.565 174.900 -0.378 0.000 1.279 578 G CA -0.273 44.472 45.100 -0.592 0.000 1.019 578 G HN 1.082 nan 8.290 nan 0.000 0.497 579 K N 0.616 120.769 120.400 -0.412 0.000 2.656 579 K HA 0.351 4.669 4.320 -0.003 0.000 0.253 579 K C -1.308 175.188 176.600 -0.173 0.000 1.002 579 K CA -0.617 55.543 56.287 -0.212 0.000 0.880 579 K CB 1.110 33.530 32.500 -0.133 0.000 1.232 579 K HN 0.353 nan 8.250 nan 0.000 0.456 580 D N 1.665 121.991 120.400 -0.123 0.000 2.400 580 D HA 0.309 4.947 4.640 -0.003 0.000 0.238 580 D C 0.556 176.829 176.300 -0.045 0.000 1.157 580 D CA 0.532 54.492 54.000 -0.066 0.000 0.889 580 D CB 1.029 41.790 40.800 -0.065 0.000 1.199 580 D HN 0.646 nan 8.370 nan 0.000 0.436 581 G N -0.047 108.738 108.800 -0.025 0.000 2.753 581 G HA2 0.546 4.504 3.960 -0.003 0.000 0.285 581 G HA3 0.546 4.504 3.960 -0.003 0.000 0.285 581 G C -2.555 172.348 174.900 0.005 0.000 1.344 581 G CA -1.143 43.945 45.100 -0.020 0.000 1.050 581 G HN 0.274 nan 8.290 nan 0.000 0.532 582 P HA 0.167 nan 4.420 nan 0.000 0.267 582 P C -0.095 177.259 177.300 0.090 0.000 1.205 582 P CA 0.126 63.256 63.100 0.049 0.000 0.765 582 P CB 0.680 32.415 31.700 0.058 0.000 0.828 583 E N 1.516 121.773 120.200 0.095 0.000 2.422 583 E HA 0.296 4.644 4.350 -0.003 0.000 0.260 583 E C -0.615 176.127 176.600 0.236 0.000 1.108 583 E CA 0.300 56.780 56.400 0.134 0.000 0.943 583 E CB 0.280 30.026 29.700 0.078 0.000 0.961 583 E HN 0.340 nan 8.360 nan 0.000 0.443 584 F N 0.218 120.203 119.950 0.057 0.000 2.643 584 F HA 0.501 5.026 4.527 -0.003 0.000 0.314 584 F C -0.869 174.970 175.800 0.065 0.000 1.096 584 F CA -0.358 57.690 58.000 0.080 0.000 0.953 584 F CB 2.299 41.370 39.000 0.118 0.000 1.345 584 F HN 0.346 nan 8.300 nan 0.000 0.468 585 T N 3.446 117.437 114.554 -0.939 0.000 2.889 585 T HA 0.749 5.097 4.350 -0.003 0.000 0.315 585 T C -1.941 172.370 174.700 -0.649 0.000 1.291 585 T CA -0.370 61.352 62.100 -0.630 0.000 1.028 585 T CB 0.933 69.601 68.868 -0.333 0.000 1.235 585 T HN 0.873 nan 8.240 nan 0.000 0.491 586 F N -0.183 119.600 119.950 -0.278 0.000 2.665 586 F HA 0.716 5.242 4.527 -0.002 0.000 0.308 586 F C -0.922 174.868 175.800 -0.017 0.000 1.112 586 F CA -1.003 56.909 58.000 -0.146 0.000 0.972 586 F CB 1.203 40.166 39.000 -0.063 0.000 1.295 586 F HN 0.483 nan 8.300 nan 0.000 0.440 587 T N 1.114 115.812 114.554 0.240 0.000 2.797 587 T HA 0.576 4.924 4.350 -0.003 0.000 0.279 587 T C 0.060 174.911 174.700 0.252 0.000 0.991 587 T CA -0.611 61.596 62.100 0.178 0.000 0.979 587 T CB 1.437 70.343 68.868 0.063 0.000 0.943 587 T HN 0.873 nan 8.240 nan 0.000 0.444 588 T N 0.000 114.715 114.554 0.268 0.000 3.816 588 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 588 T CA 0.000 62.224 62.100 0.206 0.000 1.349 588 T CB 0.000 69.011 68.868 0.238 0.000 0.612 588 T HN 0.000 nan 8.240 nan 0.000 0.658