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 3c09_1_D DATA FIRST_RESID 310 DATA SEQUENCE KKVCNGIGIG EFKDSLSINA TNIKHFKNCT SISGDLHILP VAFRGDSFTH DATA SEQUENCE TPPLDPQELD ILKTVKEITG FLLIQAWPEN RTDLHAFENL EIIRGRTKQH DATA SEQUENCE GQFSLAVVSL NITSLGLRSL KEISDGDVII SGNKNLCYAN TINWKKLFGT DATA SEQUENCE SGQKTKIISN RGENSCKATG QVCHALCSPE GCWGPEPRDC V 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 310 K HA 0.000 nan 4.320 nan 0.000 0.191 310 K C 0.000 176.616 176.600 0.026 0.000 0.988 310 K CA 0.000 56.301 56.287 0.023 0.000 0.838 310 K CB 0.000 32.512 32.500 0.020 0.000 1.064 311 K N -0.026 120.395 120.400 0.035 0.000 2.561 311 K HA 0.954 5.270 4.320 -0.007 0.000 0.254 311 K C -0.707 175.926 176.600 0.055 0.000 0.942 311 K CA -0.136 56.175 56.287 0.039 0.000 0.818 311 K CB 0.670 33.193 32.500 0.038 0.000 1.306 311 K HN 2.176 nan 8.250 nan 0.000 0.435 312 V N 1.034 120.978 119.914 0.050 0.000 2.370 312 V HA 0.623 4.739 4.120 -0.007 0.000 0.279 312 V C 0.108 176.244 176.094 0.070 0.000 1.029 312 V CA -0.764 61.574 62.300 0.063 0.000 0.870 312 V CB 0.344 32.197 31.823 0.049 0.000 0.984 312 V HN 0.968 nan 8.190 nan 0.000 0.451 313 C N 4.470 123.838 119.300 0.113 0.000 2.417 313 C HA 0.508 4.964 4.460 -0.007 0.000 0.324 313 C C 0.425 175.506 174.990 0.152 0.000 1.240 313 C CA -1.518 57.570 59.018 0.116 0.000 1.632 313 C CB 0.834 28.668 27.740 0.157 0.000 2.241 313 C HN 0.927 nan 8.230 nan 0.000 0.499 314 N N 1.460 120.209 118.700 0.082 0.000 2.232 314 N HA 0.194 4.930 4.740 -0.007 0.000 0.251 314 N C 0.564 176.269 175.510 0.326 0.000 1.242 314 N CA 0.729 53.847 53.050 0.113 0.000 0.837 314 N CB 0.497 38.959 38.487 -0.042 0.000 1.079 314 N HN 0.974 nan 8.380 nan 0.000 0.461 315 G N 0.528 109.518 108.800 0.317 0.000 2.606 315 G HA2 0.504 4.460 3.960 -0.007 0.000 0.262 315 G HA3 0.504 4.460 3.960 -0.007 0.000 0.262 315 G C -0.107 175.018 174.900 0.375 0.000 1.394 315 G CA -0.505 44.834 45.100 0.399 0.000 1.044 315 G HN 0.436 nan 8.290 nan 0.000 0.553 316 I N 0.731 121.417 120.570 0.194 0.000 2.496 316 I HA 0.419 4.585 4.170 -0.007 0.000 0.285 316 I C 1.344 177.448 176.117 -0.021 0.000 1.080 316 I CA 1.834 63.165 61.300 0.051 0.000 1.404 316 I CB 0.906 38.846 38.000 -0.100 0.000 1.403 316 I HN 0.983 nan 8.210 nan 0.000 0.539 317 G N 5.895 114.703 108.800 0.014 0.000 2.956 317 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.210 317 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.210 317 G C 0.494 175.416 174.900 0.036 0.000 1.316 317 G CA -0.335 44.759 45.100 -0.009 0.000 0.819 317 G HN 0.485 nan 8.290 nan 0.000 0.544 318 I N 3.235 123.839 120.570 0.056 0.000 2.648 318 I HA 0.383 4.549 4.170 -0.007 0.000 0.284 318 I C 1.643 177.765 176.117 0.008 0.000 1.153 318 I CA 1.346 62.669 61.300 0.038 0.000 1.426 318 I CB 0.469 38.499 38.000 0.050 0.000 1.381 318 I HN 1.401 nan 8.210 nan 0.000 0.571 319 G N 5.571 114.347 108.800 -0.039 0.000 2.601 319 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.252 319 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.252 319 G C 0.597 175.415 174.900 -0.137 0.000 1.294 319 G CA 0.435 45.468 45.100 -0.111 0.000 0.912 319 G HN 0.770 nan 8.290 nan 0.000 0.574 320 E N -0.085 119.963 120.200 -0.253 0.000 2.273 320 E HA -0.066 4.280 4.350 -0.007 0.000 0.198 320 E C 1.918 178.437 176.600 -0.136 0.000 1.002 320 E CA 2.125 58.379 56.400 -0.244 0.000 0.828 320 E CB -0.425 29.066 29.700 -0.348 0.000 0.747 320 E HN 0.589 nan 8.360 nan 0.000 0.491 321 F N 0.878 120.768 119.950 -0.101 0.000 2.795 321 F HA 0.156 4.679 4.527 -0.007 0.000 0.303 321 F C 1.621 177.378 175.800 -0.072 0.000 1.186 321 F CA -0.082 57.863 58.000 -0.091 0.000 1.415 321 F CB -0.477 38.479 39.000 -0.075 0.000 1.106 321 F HN -0.002 nan 8.300 nan 0.000 0.558 322 K N 0.178 120.627 120.400 0.081 0.000 2.180 322 K HA 0.116 4.432 4.320 -0.007 0.000 0.251 322 K C 0.783 177.395 176.600 0.019 0.000 1.014 322 K CA 0.244 56.548 56.287 0.029 0.000 0.913 322 K CB -0.337 32.166 32.500 0.005 0.000 1.008 322 K HN 0.311 nan 8.250 nan 0.000 0.490 323 D N -1.392 119.007 120.400 -0.002 0.000 2.946 323 D HA -0.135 4.501 4.640 -0.007 0.000 0.202 323 D C -0.465 175.825 176.300 -0.016 0.000 1.068 323 D CA 1.968 55.963 54.000 -0.008 0.000 1.011 323 D CB -1.974 38.824 40.800 -0.004 0.000 1.105 323 D HN 0.784 nan 8.370 nan 0.000 0.425 324 S N -1.231 114.457 115.700 -0.021 0.000 2.640 324 S HA 0.696 5.162 4.470 -0.007 0.000 0.320 324 S C 1.813 176.365 174.600 -0.081 0.000 1.097 324 S CA -0.257 57.920 58.200 -0.038 0.000 1.092 324 S CB 1.512 64.701 63.200 -0.017 0.000 0.988 324 S HN 0.375 nan 8.310 nan 0.000 0.470 325 L N 1.494 122.676 121.223 -0.068 0.000 2.127 325 L HA 0.221 4.556 4.340 -0.007 0.000 0.211 325 L C 1.338 178.163 176.870 -0.075 0.000 1.089 325 L CA 1.973 56.772 54.840 -0.068 0.000 0.757 325 L CB -1.534 40.515 42.059 -0.017 0.000 0.899 325 L HN 0.834 nan 8.230 nan 0.000 0.434 326 S N -3.177 112.483 115.700 -0.067 0.000 2.651 326 S HA 0.688 5.154 4.470 -0.007 0.000 0.279 326 S C -0.649 173.902 174.600 -0.082 0.000 1.148 326 S CA -0.594 57.582 58.200 -0.041 0.000 0.837 326 S CB 1.177 64.357 63.200 -0.033 0.000 1.138 326 S HN 0.354 nan 8.310 nan 0.000 0.478 327 I N 3.602 124.130 120.570 -0.070 0.000 2.648 327 I HA 0.213 4.378 4.170 -0.007 0.000 0.284 327 I C -0.019 176.012 176.117 -0.142 0.000 1.153 327 I CA 0.369 61.609 61.300 -0.099 0.000 1.426 327 I CB 0.081 38.017 38.000 -0.105 0.000 1.381 327 I HN 0.775 nan 8.210 nan 0.000 0.571 328 N N 3.942 122.569 118.700 -0.121 0.000 3.046 328 N HA 0.436 5.172 4.740 -0.007 0.000 0.243 328 N C 0.159 175.626 175.510 -0.071 0.000 1.452 328 N CA -0.274 52.697 53.050 -0.131 0.000 0.882 328 N CB 0.823 39.238 38.487 -0.121 0.000 1.425 328 N HN 0.399 nan 8.380 nan 0.000 0.517 329 A N 0.155 122.939 122.820 -0.060 0.000 1.906 329 A HA -0.312 4.004 4.320 -0.007 0.000 0.222 329 A C 1.864 179.456 177.584 0.014 0.000 1.282 329 A CA 3.320 55.348 52.037 -0.016 0.000 0.675 329 A CB -2.096 16.899 19.000 -0.009 0.000 0.838 329 A HN 0.828 nan 8.150 nan 0.000 0.469 330 T N 0.543 115.103 114.554 0.011 0.000 2.684 330 T HA -0.189 4.157 4.350 -0.007 0.000 0.267 330 T C 1.596 176.343 174.700 0.078 0.000 1.036 330 T CA 1.894 64.020 62.100 0.043 0.000 1.148 330 T CB -0.590 68.297 68.868 0.031 0.000 0.863 330 T HN 0.935 nan 8.240 nan 0.000 0.436 331 N N 0.994 119.696 118.700 0.002 0.000 2.432 331 N HA 0.091 4.827 4.740 -0.007 0.000 0.174 331 N C 1.709 177.256 175.510 0.061 0.000 1.037 331 N CA 0.103 53.117 53.050 -0.059 0.000 0.892 331 N CB -0.724 37.476 38.487 -0.478 0.000 1.049 331 N HN 0.255 nan 8.380 nan 0.000 0.442 332 I N 1.357 121.978 120.570 0.085 0.000 2.147 332 I HA -0.385 3.781 4.170 -0.007 0.000 0.245 332 I C 2.373 178.627 176.117 0.228 0.000 1.059 332 I CA 2.465 63.876 61.300 0.184 0.000 1.320 332 I CB -0.823 37.213 38.000 0.060 0.000 1.021 332 I HN 0.390 nan 8.210 nan 0.000 0.415 333 K N -0.383 120.102 120.400 0.141 0.000 2.147 333 K HA -0.190 4.126 4.320 -0.007 0.000 0.205 333 K C 1.957 178.571 176.600 0.023 0.000 1.049 333 K CA 1.922 58.245 56.287 0.061 0.000 0.936 333 K CB -1.723 30.770 32.500 -0.012 0.000 0.722 333 K HN 0.774 nan 8.250 nan 0.000 0.446 334 H N -1.763 117.307 119.070 -0.000 0.000 2.570 334 H HA 0.058 4.610 4.556 -0.007 0.000 0.280 334 H C 0.125 175.316 175.328 -0.229 0.000 1.038 334 H CA 0.604 56.617 56.048 -0.059 0.000 1.186 334 H CB -0.191 29.635 29.762 0.107 0.000 1.339 334 H HN 0.513 nan 8.280 nan 0.000 0.615 335 F N 0.737 120.769 119.950 0.136 0.000 2.668 335 F HA 0.164 4.686 4.527 -0.007 0.000 0.301 335 F C 1.299 177.122 175.800 0.037 0.000 1.106 335 F CA -0.356 57.695 58.000 0.085 0.000 1.289 335 F CB 0.382 39.404 39.000 0.038 0.000 1.006 335 F HN -0.098 nan 8.300 nan 0.000 0.535 336 K N 0.797 121.277 120.400 0.133 0.000 2.379 336 K HA 0.144 4.460 4.320 -0.007 0.000 0.284 336 K C 0.689 177.327 176.600 0.064 0.000 1.044 336 K CA -0.160 56.171 56.287 0.073 0.000 0.974 336 K CB -0.621 31.891 32.500 0.019 0.000 0.962 336 K HN 0.444 nan 8.250 nan 0.000 0.474 337 N N -0.134 118.599 118.700 0.055 0.000 2.740 337 N HA -0.155 4.581 4.740 -0.007 0.000 0.248 337 N C -0.681 174.867 175.510 0.064 0.000 1.062 337 N CA 0.896 53.972 53.050 0.045 0.000 0.704 337 N CB -1.884 36.619 38.487 0.027 0.000 0.968 337 N HN 0.719 nan 8.380 nan 0.000 0.547 338 C N -0.716 118.643 119.300 0.098 0.000 2.370 338 C HA 0.459 4.915 4.460 -0.007 0.000 0.354 338 C C 2.020 177.065 174.990 0.091 0.000 1.218 338 C CA -0.411 58.680 59.018 0.122 0.000 2.154 338 C CB 1.629 29.505 27.740 0.227 0.000 2.391 338 C HN 0.441 nan 8.230 nan 0.000 0.540 339 T N 0.470 115.074 114.554 0.084 0.000 3.286 339 T HA 0.250 4.596 4.350 -0.007 0.000 0.237 339 T C 0.786 175.528 174.700 0.069 0.000 0.969 339 T CA 0.784 62.922 62.100 0.062 0.000 1.298 339 T CB -0.306 68.590 68.868 0.047 0.000 1.053 339 T HN 0.871 nan 8.240 nan 0.000 0.402 340 S N 0.633 116.377 115.700 0.074 0.000 2.565 340 S HA 0.750 5.216 4.470 -0.007 0.000 0.290 340 S C -0.484 174.179 174.600 0.105 0.000 1.150 340 S CA -0.591 57.654 58.200 0.075 0.000 1.058 340 S CB 0.312 63.548 63.200 0.059 0.000 1.032 340 S HN 0.355 nan 8.310 nan 0.000 0.510 341 I N 2.727 123.359 120.570 0.103 0.000 2.428 341 I HA 0.165 4.331 4.170 -0.007 0.000 0.279 341 I C 0.511 176.690 176.117 0.104 0.000 1.040 341 I CA -0.483 60.900 61.300 0.138 0.000 1.171 341 I CB 1.587 39.672 38.000 0.142 0.000 1.312 341 I HN 0.580 nan 8.210 nan 0.000 0.470 342 S N 5.441 121.203 115.700 0.102 0.000 2.560 342 S HA 0.512 4.978 4.470 -0.007 0.000 0.323 342 S C 0.385 175.036 174.600 0.085 0.000 1.191 342 S CA 0.738 58.985 58.200 0.078 0.000 1.231 342 S CB -0.602 62.636 63.200 0.063 0.000 1.224 342 S HN 1.004 nan 8.310 nan 0.000 0.545 343 G N 4.273 113.109 108.800 0.061 0.000 2.293 343 G HA2 0.071 4.027 3.960 -0.007 0.000 0.282 343 G HA3 0.071 4.027 3.960 -0.007 0.000 0.282 343 G C -2.085 172.794 174.900 -0.035 0.000 1.299 343 G CA -0.704 44.418 45.100 0.035 0.000 1.018 343 G HN 0.570 nan 8.290 nan 0.000 0.478 344 D N 0.102 120.435 120.400 -0.112 0.000 2.269 344 D HA 0.634 5.270 4.640 -0.007 0.000 0.244 344 D C -0.080 176.151 176.300 -0.116 0.000 0.992 344 D CA -0.309 53.503 54.000 -0.313 0.000 0.894 344 D CB 1.948 42.275 40.800 -0.788 0.000 1.248 344 D HN 0.397 nan 8.370 nan 0.000 0.468 345 L N 1.592 122.711 121.223 -0.174 0.000 2.287 345 L HA 0.315 4.651 4.340 -0.007 0.000 0.287 345 L C -0.211 176.626 176.870 -0.055 0.000 1.022 345 L CA -0.486 54.310 54.840 -0.073 0.000 0.814 345 L CB 0.961 42.960 42.059 -0.099 0.000 1.217 345 L HN 0.237 nan 8.230 nan 0.000 0.420 346 H N 4.967 123.971 119.070 -0.110 0.000 2.646 346 H HA 0.400 4.952 4.556 -0.007 0.000 0.328 346 H C -0.955 174.369 175.328 -0.008 0.000 0.998 346 H CA -0.658 55.364 56.048 -0.043 0.000 1.225 346 H CB 2.584 32.321 29.762 -0.042 0.000 1.457 346 H HN 0.387 nan 8.280 nan 0.000 0.505 347 I N 5.350 125.998 120.570 0.131 0.000 2.464 347 I HA 0.155 4.321 4.170 -0.007 0.000 0.277 347 I C -0.299 175.904 176.117 0.143 0.000 1.040 347 I CA 0.044 61.423 61.300 0.132 0.000 1.153 347 I CB 0.856 39.026 38.000 0.284 0.000 1.274 347 I HN 0.282 nan 8.210 nan 0.000 0.469 348 L N 7.169 128.436 121.223 0.073 0.000 2.352 348 L HA 0.526 4.862 4.340 -0.007 0.000 0.269 348 L C -1.096 175.839 176.870 0.107 0.000 1.034 348 L CA -1.725 53.175 54.840 0.100 0.000 0.806 348 L CB 0.832 42.941 42.059 0.083 0.000 1.244 348 L HN 0.255 nan 8.230 nan 0.000 0.447 349 P HA -0.230 nan 4.420 nan 0.000 0.220 349 P C 1.541 178.915 177.300 0.124 0.000 1.155 349 P CA 1.285 64.500 63.100 0.191 0.000 0.880 349 P CB -0.004 31.774 31.700 0.131 0.000 0.790 350 V N -0.389 119.551 119.914 0.044 0.000 2.867 350 V HA -0.176 3.939 4.120 -0.007 0.000 0.260 350 V C 2.571 178.619 176.094 -0.077 0.000 1.099 350 V CA 1.705 64.006 62.300 0.002 0.000 1.122 350 V CB -1.763 30.058 31.823 -0.002 0.000 0.708 350 V HN 0.128 nan 8.190 nan 0.000 0.490 351 A N -0.416 122.278 122.820 -0.209 0.000 2.015 351 A HA -0.054 4.262 4.320 -0.007 0.000 0.219 351 A C 1.938 179.211 177.584 -0.518 0.000 1.163 351 A CA 1.488 53.261 52.037 -0.440 0.000 0.646 351 A CB -0.460 18.125 19.000 -0.690 0.000 0.806 351 A HN 0.546 nan 8.150 nan 0.000 0.448 352 F N -1.165 118.788 119.950 0.004 0.000 2.559 352 F HA 0.167 4.690 4.527 -0.007 0.000 0.286 352 F C 2.915 178.715 175.800 -0.001 0.000 1.108 352 F CA 0.663 58.658 58.000 -0.008 0.000 1.436 352 F CB -0.076 38.917 39.000 -0.012 0.000 1.130 352 F HN 0.220 nan 8.300 nan 0.000 0.584 353 R N 1.716 122.309 120.500 0.155 0.000 2.148 353 R HA 0.347 4.683 4.340 -0.007 0.000 0.223 353 R C 1.436 177.765 176.300 0.049 0.000 1.088 353 R CA 0.869 57.025 56.100 0.092 0.000 0.985 353 R CB -1.704 28.642 30.300 0.077 0.000 0.880 353 R HN 0.460 nan 8.270 nan 0.000 0.451 354 G N -2.227 106.584 108.800 0.019 0.000 2.785 354 G HA2 0.313 4.269 3.960 -0.007 0.000 0.685 354 G HA3 0.313 4.269 3.960 -0.007 0.000 0.685 354 G C -0.324 174.579 174.900 0.005 0.000 1.480 354 G CA 0.410 45.512 45.100 0.002 0.000 0.915 354 G HN 1.371 nan 8.290 nan 0.000 0.576 355 D N -0.561 119.837 120.400 -0.002 0.000 2.629 355 D HA 0.892 5.528 4.640 -0.007 0.000 0.250 355 D C 1.284 177.585 176.300 0.001 0.000 1.126 355 D CA 0.653 54.650 54.000 -0.006 0.000 0.852 355 D CB 1.550 42.335 40.800 -0.025 0.000 1.335 355 D HN 1.769 nan 8.370 nan 0.000 0.518 356 S N -0.156 115.550 115.700 0.010 0.000 2.368 356 S HA -0.018 4.448 4.470 -0.007 0.000 0.224 356 S C 2.385 176.988 174.600 0.005 0.000 1.029 356 S CA 2.346 60.566 58.200 0.032 0.000 0.988 356 S CB -0.968 62.252 63.200 0.035 0.000 0.838 356 S HN 1.507 nan 8.310 nan 0.000 0.462 357 F N 2.467 122.389 119.950 -0.046 0.000 2.126 357 F HA 0.022 4.545 4.527 -0.007 0.000 0.299 357 F C 3.016 178.627 175.800 -0.316 0.000 1.096 357 F CA 1.804 59.736 58.000 -0.113 0.000 1.255 357 F CB -1.870 37.085 39.000 -0.075 0.000 0.997 357 F HN 0.698 nan 8.300 nan 0.000 0.479 358 T N -4.436 109.960 114.554 -0.265 0.000 3.163 358 T HA 0.227 4.573 4.350 -0.007 0.000 0.252 358 T C 0.180 174.702 174.700 -0.298 0.000 1.056 358 T CA 0.753 62.651 62.100 -0.338 0.000 0.947 358 T CB -1.291 67.489 68.868 -0.147 0.000 1.016 358 T HN 0.926 nan 8.240 nan 0.000 0.554 359 H N 0.051 119.122 119.070 0.002 0.000 2.819 359 H HA -0.109 4.443 4.556 -0.006 0.000 0.323 359 H C -0.753 174.576 175.328 0.002 0.000 1.243 359 H CA 0.976 57.026 56.048 0.003 0.000 1.163 359 H CB -2.731 27.034 29.762 0.004 0.000 1.493 359 H HN 0.477 nan 8.280 nan 0.000 0.434 360 T N 2.505 117.103 114.554 0.073 0.000 2.906 360 T HA 0.323 4.669 4.350 -0.007 0.000 0.302 360 T C -2.300 172.414 174.700 0.024 0.000 1.002 360 T CA -1.217 60.904 62.100 0.035 0.000 0.988 360 T CB 2.907 71.774 68.868 -0.001 0.000 0.972 360 T HN 0.005 nan 8.240 nan 0.000 0.447 361 P HA 0.183 nan 4.420 nan 0.000 0.267 361 P C -2.563 174.741 177.300 0.005 0.000 1.200 361 P CA -1.242 61.869 63.100 0.018 0.000 0.772 361 P CB -0.361 31.351 31.700 0.020 0.000 0.855 362 P HA 0.071 nan 4.420 nan 0.000 0.272 362 P C -0.182 177.124 177.300 0.010 0.000 1.223 362 P CA 0.043 63.152 63.100 0.014 0.000 0.784 362 P CB 0.194 31.921 31.700 0.046 0.000 0.923 363 L N 1.956 123.174 121.223 -0.008 0.000 2.331 363 L HA 0.275 4.611 4.340 -0.007 0.000 0.278 363 L C 0.655 177.563 176.870 0.064 0.000 1.106 363 L CA -0.700 54.133 54.840 -0.012 0.000 0.824 363 L CB -0.637 41.348 42.059 -0.123 0.000 1.142 363 L HN 0.413 nan 8.230 nan 0.000 0.443 364 D N 4.815 125.234 120.400 0.032 0.000 2.348 364 D HA 0.222 4.858 4.640 -0.007 0.000 0.259 364 D C -1.171 175.144 176.300 0.026 0.000 1.296 364 D CA -1.983 52.034 54.000 0.028 0.000 0.931 364 D CB 1.096 41.901 40.800 0.009 0.000 1.067 364 D HN 0.457 nan 8.370 nan 0.000 0.503 365 P HA -0.158 nan 4.420 nan 0.000 0.234 365 P C 1.035 178.310 177.300 -0.042 0.000 1.162 365 P CA 0.893 63.995 63.100 0.003 0.000 0.759 365 P CB -0.091 31.557 31.700 -0.087 0.000 0.813 366 Q N 0.634 120.421 119.800 -0.021 0.000 2.245 366 Q HA -0.104 4.232 4.340 -0.007 0.000 0.201 366 Q C 1.886 177.873 176.000 -0.020 0.000 0.955 366 Q CA 1.101 56.897 55.803 -0.012 0.000 0.870 366 Q CB -1.150 27.582 28.738 -0.010 0.000 0.945 366 Q HN 0.452 nan 8.270 nan 0.000 0.461 367 E N 0.012 120.195 120.200 -0.028 0.000 2.482 367 E HA 0.100 4.446 4.350 -0.007 0.000 0.196 367 E C 1.761 178.319 176.600 -0.070 0.000 1.047 367 E CA 0.118 56.497 56.400 -0.034 0.000 0.869 367 E CB 0.016 29.704 29.700 -0.019 0.000 0.836 367 E HN 0.578 nan 8.360 nan 0.000 0.520 368 L N 1.049 122.204 121.223 -0.113 0.000 2.275 368 L HA -0.146 4.190 4.340 -0.007 0.000 0.215 368 L C 1.584 178.306 176.870 -0.247 0.000 1.119 368 L CA 0.596 55.310 54.840 -0.210 0.000 0.790 368 L CB -0.114 41.750 42.059 -0.324 0.000 0.919 368 L HN 0.036 nan 8.230 nan 0.000 0.443 369 D N 0.302 120.611 120.400 -0.152 0.000 2.354 369 D HA -0.142 4.494 4.640 -0.007 0.000 0.216 369 D C 2.105 178.341 176.300 -0.107 0.000 0.970 369 D CA 1.031 54.960 54.000 -0.119 0.000 0.905 369 D CB 0.085 40.869 40.800 -0.027 0.000 0.903 369 D HN 0.408 nan 8.370 nan 0.000 0.508 370 I N 0.561 121.074 120.570 -0.095 0.000 2.439 370 I HA -0.217 3.949 4.170 -0.007 0.000 0.251 370 I C 2.803 178.874 176.117 -0.077 0.000 1.139 370 I CA 0.355 61.625 61.300 -0.051 0.000 1.438 370 I CB -0.378 37.623 38.000 0.001 0.000 1.085 370 I HN 0.029 nan 8.210 nan 0.000 0.427 371 L N 0.770 121.885 121.223 -0.180 0.000 2.549 371 L HA -0.074 4.261 4.340 -0.007 0.000 0.229 371 L C 2.838 179.589 176.870 -0.198 0.000 1.158 371 L CA 2.115 56.808 54.840 -0.244 0.000 0.842 371 L CB -2.427 39.333 42.059 -0.498 0.000 0.952 371 L HN 0.429 nan 8.230 nan 0.000 0.452 372 K N 0.320 120.623 120.400 -0.162 0.000 2.211 372 K HA -0.173 4.143 4.320 -0.007 0.000 0.204 372 K C 2.051 178.619 176.600 -0.054 0.000 1.047 372 K CA 2.024 58.243 56.287 -0.113 0.000 0.935 372 K CB -1.653 30.798 32.500 -0.081 0.000 0.728 372 K HN 0.953 nan 8.250 nan 0.000 0.452 373 T N -2.356 112.180 114.554 -0.030 0.000 3.107 373 T HA 0.296 4.642 4.350 -0.007 0.000 0.249 373 T C 0.542 175.252 174.700 0.017 0.000 1.096 373 T CA 0.057 62.157 62.100 -0.000 0.000 1.012 373 T CB -0.051 68.826 68.868 0.014 0.000 0.977 373 T HN 0.040 nan 8.240 nan 0.000 0.527 374 V N 2.189 122.115 119.914 0.019 0.000 2.387 374 V HA 0.520 4.636 4.120 -0.007 0.000 0.260 374 V C 1.584 177.707 176.094 0.047 0.000 1.054 374 V CA 0.232 62.561 62.300 0.047 0.000 0.967 374 V CB -0.151 31.710 31.823 0.063 0.000 1.036 374 V HN 0.624 nan 8.190 nan 0.000 0.481 375 K N 4.125 124.547 120.400 0.038 0.000 2.166 375 K HA 0.151 4.467 4.320 -0.007 0.000 0.201 375 K C 0.874 177.490 176.600 0.027 0.000 1.052 375 K CA 0.889 57.191 56.287 0.025 0.000 0.969 375 K CB 0.221 32.732 32.500 0.018 0.000 0.761 375 K HN 0.713 nan 8.250 nan 0.000 0.459 376 E N -0.383 119.839 120.200 0.037 0.000 2.222 376 E HA 0.569 4.915 4.350 -0.007 0.000 0.267 376 E C -1.529 175.096 176.600 0.043 0.000 0.884 376 E CA -0.713 55.709 56.400 0.037 0.000 0.764 376 E CB 1.535 31.259 29.700 0.039 0.000 1.169 376 E HN 0.288 nan 8.360 nan 0.000 0.413 377 I N 4.387 124.978 120.570 0.034 0.000 2.411 377 I HA 0.109 4.274 4.170 -0.007 0.000 0.284 377 I C 1.355 177.496 176.117 0.040 0.000 1.012 377 I CA -0.373 60.945 61.300 0.029 0.000 1.119 377 I CB 1.823 39.821 38.000 -0.004 0.000 1.261 377 I HN 0.751 nan 8.210 nan 0.000 0.448 378 T N 1.733 116.314 114.554 0.046 0.000 2.857 378 T HA 0.008 4.354 4.350 -0.007 0.000 0.266 378 T C 1.233 175.973 174.700 0.066 0.000 1.048 378 T CA 0.957 63.090 62.100 0.055 0.000 1.139 378 T CB -0.019 68.882 68.868 0.054 0.000 0.874 378 T HN 0.613 nan 8.240 nan 0.000 0.455 379 G N 1.463 110.294 108.800 0.052 0.000 3.229 379 G HA2 0.498 4.454 3.960 -0.007 0.000 0.165 379 G HA3 0.498 4.454 3.960 -0.007 0.000 0.165 379 G C -0.174 174.805 174.900 0.132 0.000 1.753 379 G CA -0.321 44.829 45.100 0.082 0.000 1.054 379 G HN 0.639 nan 8.290 nan 0.000 0.544 380 F N -1.873 118.093 119.950 0.026 0.000 2.598 380 F HA 0.804 5.328 4.527 -0.005 0.000 0.327 380 F C -1.050 174.711 175.800 -0.066 0.000 1.057 380 F CA -1.762 56.231 58.000 -0.012 0.000 0.957 380 F CB 1.634 40.627 39.000 -0.012 0.000 1.278 380 F HN 0.371 nan 8.300 nan 0.000 0.484 381 L N 3.171 124.472 121.223 0.130 0.000 2.322 381 L HA 0.727 5.063 4.340 -0.007 0.000 0.281 381 L C -1.589 175.293 176.870 0.020 0.000 1.014 381 L CA -0.928 53.870 54.840 -0.071 0.000 0.815 381 L CB 1.449 43.380 42.059 -0.214 0.000 1.247 381 L HN 0.838 nan 8.230 nan 0.000 0.421 382 L N 6.760 127.921 121.223 -0.104 0.000 2.457 382 L HA 0.611 4.947 4.340 -0.007 0.000 0.266 382 L C -1.570 175.256 176.870 -0.073 0.000 0.979 382 L CA -0.094 54.696 54.840 -0.083 0.000 0.857 382 L CB 1.091 43.070 42.059 -0.134 0.000 1.213 382 L HN 0.554 nan 8.230 nan 0.000 0.418 383 I N 4.526 125.067 120.570 -0.049 0.000 2.405 383 I HA 0.350 4.516 4.170 -0.007 0.000 0.280 383 I C 0.396 176.551 176.117 0.065 0.000 1.027 383 I CA -0.236 61.089 61.300 0.040 0.000 1.161 383 I CB 1.488 39.478 38.000 -0.016 0.000 1.300 383 I HN 0.738 nan 8.210 nan 0.000 0.463 384 Q N 3.574 123.444 119.800 0.117 0.000 2.390 384 Q HA 0.323 4.659 4.340 -0.007 0.000 0.216 384 Q C 0.783 176.890 176.000 0.180 0.000 0.916 384 Q CA 0.267 56.137 55.803 0.111 0.000 0.911 384 Q CB 0.910 29.704 28.738 0.094 0.000 1.035 384 Q HN 0.810 nan 8.270 nan 0.000 0.541 385 A N 0.138 123.130 122.820 0.286 0.000 2.322 385 A HA 0.650 4.966 4.320 -0.007 0.000 0.327 385 A C -1.600 176.358 177.584 0.623 0.000 1.134 385 A CA -0.405 51.874 52.037 0.404 0.000 0.831 385 A CB 1.371 20.673 19.000 0.502 0.000 1.288 385 A HN 0.332 nan 8.150 nan 0.000 0.472 386 W N 0.952 122.339 121.300 0.145 0.000 3.736 386 W HA 0.302 4.958 4.660 -0.007 0.000 0.276 386 W C -3.302 173.024 176.519 -0.322 0.000 1.268 386 W CA -1.318 56.029 57.345 0.005 0.000 1.216 386 W CB 0.496 30.023 29.460 0.111 0.000 1.284 386 W HN 0.525 nan 8.180 nan 0.000 0.562 387 P HA 0.086 nan 4.420 nan 0.000 0.253 387 P C 0.829 177.984 177.300 -0.241 0.000 1.159 387 P CA 1.639 64.345 63.100 -0.657 0.000 0.779 387 P CB 0.114 31.433 31.700 -0.635 0.000 0.745 388 E N 4.262 124.343 120.200 -0.199 0.000 2.147 388 E HA -0.304 4.042 4.350 -0.007 0.000 0.199 388 E C 1.470 178.054 176.600 -0.028 0.000 1.005 388 E CA 1.992 58.350 56.400 -0.069 0.000 0.810 388 E CB -0.985 28.674 29.700 -0.069 0.000 0.736 388 E HN 0.703 nan 8.360 nan 0.000 0.460 389 N N -0.331 118.332 118.700 -0.062 0.000 2.405 389 N HA 0.005 4.741 4.740 -0.007 0.000 0.175 389 N C 1.193 176.688 175.510 -0.024 0.000 1.051 389 N CA 0.761 53.789 53.050 -0.038 0.000 0.899 389 N CB -0.338 38.116 38.487 -0.055 0.000 1.000 389 N HN 0.487 nan 8.380 nan 0.000 0.451 390 R N 1.471 121.950 120.500 -0.036 0.000 2.370 390 R HA 0.192 4.528 4.340 -0.007 0.000 0.309 390 R C 1.239 177.654 176.300 0.191 0.000 1.059 390 R CA 0.384 56.495 56.100 0.018 0.000 0.981 390 R CB -1.032 29.244 30.300 -0.040 0.000 0.972 390 R HN 0.530 nan 8.270 nan 0.000 0.437 391 T N -2.242 112.388 114.554 0.127 0.000 3.107 391 T HA 0.168 4.513 4.350 -0.007 0.000 0.249 391 T C -0.096 174.690 174.700 0.142 0.000 1.096 391 T CA 0.546 62.722 62.100 0.126 0.000 1.012 391 T CB 0.131 69.039 68.868 0.068 0.000 0.977 391 T HN 0.682 nan 8.240 nan 0.000 0.527 392 D N -0.389 120.143 120.400 0.219 0.000 2.579 392 D HA 0.476 5.111 4.640 -0.007 0.000 0.257 392 D C -1.161 175.268 176.300 0.215 0.000 1.176 392 D CA -0.806 53.294 54.000 0.165 0.000 0.914 392 D CB 1.604 42.488 40.800 0.141 0.000 1.431 392 D HN 0.045 nan 8.370 nan 0.000 0.454 393 L N 2.737 123.976 121.223 0.027 0.000 2.556 393 L HA 0.310 4.646 4.340 -0.007 0.000 0.245 393 L C 0.997 177.975 176.870 0.181 0.000 1.174 393 L CA -0.242 54.550 54.840 -0.079 0.000 1.117 393 L CB -0.253 41.662 42.059 -0.239 0.000 1.409 393 L HN 0.549 nan 8.230 nan 0.000 0.411 394 H N 0.259 119.464 119.070 0.225 0.000 2.299 394 H HA -0.067 4.485 4.556 -0.007 0.000 0.302 394 H C 2.148 177.512 175.328 0.060 0.000 1.078 394 H CA 1.008 57.134 56.048 0.129 0.000 1.323 394 H CB 0.031 29.871 29.762 0.131 0.000 1.381 394 H HN 0.460 nan 8.280 nan 0.000 0.498 395 A N 0.954 123.477 122.820 -0.494 0.000 1.997 395 A HA -0.162 4.153 4.320 -0.007 0.000 0.221 395 A C 1.368 178.646 177.584 -0.510 0.000 1.172 395 A CA 1.442 53.124 52.037 -0.590 0.000 0.645 395 A CB -1.084 17.448 19.000 -0.780 0.000 0.813 395 A HN 0.532 nan 8.150 nan 0.000 0.454 396 F N -0.576 119.327 119.950 -0.079 0.000 2.713 396 F HA 0.357 4.880 4.527 -0.006 0.000 0.294 396 F C 2.143 177.863 175.800 -0.133 0.000 1.152 396 F CA 0.404 58.339 58.000 -0.108 0.000 1.385 396 F CB -0.371 38.544 39.000 -0.141 0.000 0.981 396 F HN 0.363 nan 8.300 nan 0.000 0.514 397 E N 0.687 120.887 120.200 0.000 0.000 2.077 397 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 397 E C 1.582 178.144 176.600 -0.064 0.000 0.989 397 E CA 1.632 58.006 56.400 -0.045 0.000 0.800 397 E CB -0.625 29.060 29.700 -0.025 0.000 0.746 397 E HN 0.522 nan 8.360 nan 0.000 0.452 398 N N -0.275 118.403 118.700 -0.036 0.000 2.398 398 N HA 0.053 4.789 4.740 -0.007 0.000 0.188 398 N C 0.137 175.633 175.510 -0.024 0.000 1.122 398 N CA -0.188 52.842 53.050 -0.033 0.000 0.866 398 N CB 0.196 38.670 38.487 -0.021 0.000 0.970 398 N HN 0.316 nan 8.380 nan 0.000 0.462 399 L N 2.159 123.376 121.223 -0.009 0.000 2.500 399 L HA 0.010 4.346 4.340 -0.007 0.000 0.272 399 L C 0.979 177.812 176.870 -0.061 0.000 1.149 399 L CA 0.696 55.534 54.840 -0.004 0.000 0.897 399 L CB 0.293 42.371 42.059 0.031 0.000 1.178 399 L HN 0.013 nan 8.230 nan 0.000 0.473 400 E N 5.145 125.323 120.200 -0.036 0.000 2.290 400 E HA 0.254 4.600 4.350 -0.007 0.000 0.197 400 E C -0.088 176.498 176.600 -0.024 0.000 0.948 400 E CA 0.338 56.714 56.400 -0.041 0.000 0.895 400 E CB 0.728 30.417 29.700 -0.019 0.000 0.865 400 E HN 0.675 nan 8.360 nan 0.000 0.486 401 I N -0.001 120.566 120.570 -0.006 0.000 2.722 401 I HA 0.339 4.505 4.170 -0.007 0.000 0.292 401 I C -1.894 174.238 176.117 0.025 0.000 1.267 401 I CA -0.791 60.519 61.300 0.016 0.000 1.036 401 I CB 1.760 39.776 38.000 0.028 0.000 1.281 401 I HN -0.168 nan 8.210 nan 0.000 0.423 402 I N 7.048 127.644 120.570 0.044 0.000 2.404 402 I HA 0.514 4.680 4.170 -0.007 0.000 0.293 402 I C 0.748 176.915 176.117 0.083 0.000 0.992 402 I CA -0.867 60.468 61.300 0.059 0.000 1.149 402 I CB 1.781 39.822 38.000 0.068 0.000 1.315 402 I HN 0.620 nan 8.210 nan 0.000 0.446 403 R N 3.641 124.189 120.500 0.081 0.000 2.090 403 R HA 0.164 4.500 4.340 -0.007 0.000 0.219 403 R C 1.335 177.694 176.300 0.098 0.000 1.100 403 R CA 0.909 57.058 56.100 0.083 0.000 0.991 403 R CB -0.253 30.088 30.300 0.070 0.000 0.893 403 R HN 1.050 nan 8.270 nan 0.000 0.443 404 G N 0.331 109.203 108.800 0.119 0.000 2.147 404 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.244 404 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.244 404 G C 1.168 176.138 174.900 0.116 0.000 1.005 404 G CA 1.118 46.302 45.100 0.139 0.000 0.713 404 G HN 0.558 nan 8.290 nan 0.000 0.515 405 R N -0.532 120.031 120.500 0.105 0.000 2.139 405 R HA 0.235 4.571 4.340 -0.007 0.000 0.243 405 R C 1.862 178.225 176.300 0.106 0.000 1.145 405 R CA 3.025 59.177 56.100 0.086 0.000 0.976 405 R CB -0.987 29.356 30.300 0.073 0.000 0.866 405 R HN 1.874 nan 8.270 nan 0.000 0.449 406 T N -3.285 111.370 114.554 0.169 0.000 2.930 406 T HA 0.697 5.042 4.350 -0.007 0.000 0.290 406 T C -0.835 174.066 174.700 0.334 0.000 1.052 406 T CA -0.898 61.337 62.100 0.225 0.000 1.017 406 T CB 2.238 71.261 68.868 0.257 0.000 1.137 406 T HN 0.345 nan 8.240 nan 0.000 0.511 407 K N 0.510 120.999 120.400 0.148 0.000 2.501 407 K HA 0.642 4.958 4.320 -0.007 0.000 0.252 407 K C -0.336 175.817 176.600 -0.743 0.000 0.934 407 K CA -0.796 55.337 56.287 -0.257 0.000 0.797 407 K CB 1.772 34.170 32.500 -0.169 0.000 1.270 407 K HN 0.877 nan 8.250 nan 0.000 0.431 408 Q N 1.742 120.600 119.800 -1.569 0.000 2.247 408 Q HA 0.039 4.375 4.340 -0.007 0.000 0.288 408 Q C -0.059 175.645 176.000 -0.494 0.000 1.079 408 Q CA 0.816 55.934 55.803 -1.142 0.000 0.932 408 Q CB -1.016 27.120 28.738 -1.002 0.000 1.133 408 Q HN 0.943 nan 8.270 nan 0.000 0.377 409 H N 0.719 119.696 119.070 -0.155 0.000 2.861 409 H HA -0.208 4.345 4.556 -0.005 0.000 0.289 409 H C 1.477 176.735 175.328 -0.117 0.000 1.176 409 H CA 1.156 57.158 56.048 -0.076 0.000 1.146 409 H CB -1.653 28.098 29.762 -0.018 0.000 1.330 409 H HN 1.899 nan 8.280 nan 0.000 0.379 410 G N -1.919 106.834 108.800 -0.079 0.000 2.196 410 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.268 410 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.268 410 G C 0.668 175.466 174.900 -0.169 0.000 0.975 410 G CA 1.791 46.834 45.100 -0.096 0.000 0.648 410 G HN 0.999 nan 8.290 nan 0.000 0.538 411 Q N -1.213 118.430 119.800 -0.262 0.000 2.581 411 Q HA 0.706 5.042 4.340 -0.007 0.000 0.222 411 Q C 1.057 176.741 176.000 -0.526 0.000 0.904 411 Q CA 0.866 56.383 55.803 -0.476 0.000 0.923 411 Q CB 0.266 28.551 28.738 -0.755 0.000 1.117 411 Q HN 0.718 nan 8.270 nan 0.000 0.618 412 F N 1.896 121.713 119.950 -0.221 0.000 2.405 412 F HA 0.345 4.868 4.527 -0.006 0.000 0.355 412 F C 1.367 177.011 175.800 -0.259 0.000 1.121 412 F CA -0.122 57.749 58.000 -0.215 0.000 1.112 412 F CB 2.412 41.289 39.000 -0.204 0.000 1.126 412 F HN 0.280 nan 8.300 nan 0.000 0.481 413 S N 2.343 118.104 115.700 0.101 0.000 2.492 413 S HA 0.196 4.662 4.470 -0.007 0.000 0.218 413 S C -0.079 174.632 174.600 0.185 0.000 1.016 413 S CA -0.035 58.262 58.200 0.163 0.000 0.916 413 S CB 0.294 63.589 63.200 0.159 0.000 0.791 413 S HN 0.384 nan 8.310 nan 0.000 0.513 414 L N 1.708 123.021 121.223 0.151 0.000 2.381 414 L HA 0.815 5.151 4.340 -0.007 0.000 0.274 414 L C -1.170 175.702 176.870 0.004 0.000 0.988 414 L CA -1.204 53.684 54.840 0.080 0.000 0.824 414 L CB 1.349 43.469 42.059 0.103 0.000 1.263 414 L HN 0.179 nan 8.230 nan 0.000 0.410 415 A N 5.088 127.876 122.820 -0.054 0.000 2.457 415 A HA 0.697 5.013 4.320 -0.007 0.000 0.283 415 A C -1.423 176.089 177.584 -0.121 0.000 1.166 415 A CA -0.424 51.527 52.037 -0.143 0.000 0.740 415 A CB 1.120 20.030 19.000 -0.149 0.000 1.181 415 A HN 0.414 nan 8.150 nan 0.000 0.446 416 V N 4.277 124.119 119.914 -0.121 0.000 2.250 416 V HA 0.410 4.526 4.120 -0.007 0.000 0.268 416 V C 0.246 176.293 176.094 -0.079 0.000 1.043 416 V CA -0.406 61.837 62.300 -0.094 0.000 0.814 416 V CB 0.703 32.480 31.823 -0.077 0.000 1.072 416 V HN 0.944 nan 8.190 nan 0.000 0.451 417 V N 2.123 122.000 119.914 -0.060 0.000 2.732 417 V HA 0.726 4.842 4.120 -0.007 0.000 0.310 417 V C 0.677 176.771 176.094 0.000 0.000 1.053 417 V CA -0.093 62.180 62.300 -0.045 0.000 0.957 417 V CB 1.736 33.525 31.823 -0.058 0.000 1.018 417 V HN 1.244 nan 8.190 nan 0.000 0.452 418 S N 2.824 118.526 115.700 0.003 0.000 3.378 418 S HA -0.172 4.294 4.470 -0.007 0.000 0.365 418 S C -0.282 174.348 174.600 0.050 0.000 0.951 418 S CA 1.187 59.402 58.200 0.025 0.000 1.274 418 S CB -2.427 60.791 63.200 0.029 0.000 0.915 418 S HN 0.969 nan 8.310 nan 0.000 0.513 419 L N 0.181 121.432 121.223 0.046 0.000 2.304 419 L HA 0.545 4.881 4.340 -0.007 0.000 0.268 419 L C 1.511 178.422 176.870 0.069 0.000 1.010 419 L CA -0.984 53.901 54.840 0.074 0.000 0.813 419 L CB 0.895 42.983 42.059 0.049 0.000 1.315 419 L HN 0.261 nan 8.230 nan 0.000 0.445 420 N N 0.611 119.370 118.700 0.098 0.000 2.336 420 N HA 0.100 4.835 4.740 -0.007 0.000 0.189 420 N C 0.517 176.082 175.510 0.092 0.000 1.113 420 N CA 0.095 53.196 53.050 0.086 0.000 0.858 420 N CB -0.191 38.345 38.487 0.082 0.000 0.970 420 N HN 0.538 nan 8.380 nan 0.000 0.471 421 I N 0.183 120.806 120.570 0.088 0.000 3.087 421 I HA -0.097 4.069 4.170 -0.007 0.000 0.318 421 I C 1.581 177.748 176.117 0.083 0.000 1.209 421 I CA 1.265 62.606 61.300 0.069 0.000 1.460 421 I CB -0.656 37.344 38.000 -0.001 0.000 1.306 421 I HN 0.483 nan 8.210 nan 0.000 0.560 422 T N 0.988 115.602 114.554 0.101 0.000 3.026 422 T HA 0.577 4.923 4.350 -0.007 0.000 0.245 422 T C 1.077 175.903 174.700 0.210 0.000 1.004 422 T CA 0.773 62.955 62.100 0.137 0.000 1.069 422 T CB -0.391 68.554 68.868 0.128 0.000 1.005 422 T HN 2.126 nan 8.240 nan 0.000 0.472 423 S N 0.370 116.152 115.700 0.137 0.000 2.638 423 S HA 0.837 5.303 4.470 -0.007 0.000 0.298 423 S C 1.401 176.058 174.600 0.094 0.000 1.111 423 S CA -0.317 57.940 58.200 0.095 0.000 1.027 423 S CB 0.747 63.898 63.200 -0.082 0.000 1.064 423 S HN 0.591 nan 8.310 nan 0.000 0.525 424 L N 0.987 122.294 121.223 0.140 0.000 2.084 424 L HA 0.566 4.902 4.340 -0.007 0.000 0.202 424 L C 2.081 178.988 176.870 0.061 0.000 1.074 424 L CA 1.559 56.478 54.840 0.131 0.000 0.757 424 L CB -2.002 40.230 42.059 0.289 0.000 0.918 424 L HN 2.255 nan 8.230 nan 0.000 0.444 425 G N -0.328 108.534 108.800 0.104 0.000 2.246 425 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.273 425 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.273 425 G C 0.187 174.970 174.900 -0.195 0.000 1.055 425 G CA 0.340 45.438 45.100 -0.004 0.000 0.851 425 G HN 0.788 nan 8.290 nan 0.000 0.500 426 L N -0.130 120.789 121.223 -0.506 0.000 2.648 426 L HA 0.414 4.750 4.340 -0.007 0.000 0.238 426 L C 2.296 178.472 176.870 -1.157 0.000 1.316 426 L CA 0.071 54.450 54.840 -0.769 0.000 1.241 426 L CB -0.300 41.256 42.059 -0.838 0.000 1.499 426 L HN 0.361 nan 8.230 nan 0.000 0.411 427 R N 0.502 120.601 120.500 -0.670 0.000 2.193 427 R HA -0.053 4.283 4.340 -0.007 0.000 0.229 427 R C 1.888 177.970 176.300 -0.363 0.000 1.110 427 R CA 1.690 57.478 56.100 -0.519 0.000 0.988 427 R CB -1.035 29.154 30.300 -0.184 0.000 0.871 427 R HN 0.674 nan 8.270 nan 0.000 0.458 428 S N -0.390 115.118 115.700 -0.320 0.000 2.539 428 S HA 0.477 4.943 4.470 -0.007 0.000 0.221 428 S C 0.736 175.232 174.600 -0.174 0.000 0.987 428 S CA -0.276 57.817 58.200 -0.177 0.000 0.929 428 S CB 0.189 63.323 63.200 -0.111 0.000 0.832 428 S HN 0.328 nan 8.310 nan 0.000 0.492 429 L N 2.550 123.594 121.223 -0.298 0.000 2.485 429 L HA 0.489 4.825 4.340 -0.007 0.000 0.279 429 L C 0.991 177.808 176.870 -0.089 0.000 1.124 429 L CA 0.502 55.212 54.840 -0.216 0.000 0.888 429 L CB 0.438 42.292 42.059 -0.341 0.000 1.217 429 L HN 0.186 nan 8.230 nan 0.000 0.464 430 K N 3.955 124.336 120.400 -0.033 0.000 2.380 430 K HA 0.292 4.608 4.320 -0.007 0.000 0.198 430 K C 0.488 177.099 176.600 0.018 0.000 1.070 430 K CA 0.634 56.924 56.287 0.005 0.000 1.040 430 K CB 0.195 32.698 32.500 0.005 0.000 0.903 430 K HN 0.698 nan 8.250 nan 0.000 0.549 431 E N 0.081 120.296 120.200 0.026 0.000 2.313 431 E HA 0.432 4.778 4.350 -0.007 0.000 0.280 431 E C -1.831 174.821 176.600 0.087 0.000 0.898 431 E CA -0.619 55.815 56.400 0.057 0.000 0.803 431 E CB 1.358 31.092 29.700 0.056 0.000 1.286 431 E HN 0.175 nan 8.360 nan 0.000 0.401 432 I N 3.880 124.535 120.570 0.141 0.000 2.306 432 I HA 0.159 4.324 4.170 -0.007 0.000 0.288 432 I C 0.985 177.244 176.117 0.237 0.000 1.036 432 I CA 0.053 61.479 61.300 0.210 0.000 1.221 432 I CB 1.682 39.872 38.000 0.317 0.000 1.385 432 I HN 0.481 nan 8.210 nan 0.000 0.472 433 S N 2.728 118.523 115.700 0.158 0.000 2.436 433 S HA 0.004 4.470 4.470 -0.007 0.000 0.228 433 S C 0.272 174.938 174.600 0.110 0.000 1.014 433 S CA 0.779 59.055 58.200 0.126 0.000 0.950 433 S CB -0.152 63.101 63.200 0.089 0.000 0.784 433 S HN 0.757 nan 8.310 nan 0.000 0.504 434 D N -2.150 118.315 120.400 0.109 0.000 2.706 434 D HA 0.495 5.131 4.640 -0.007 0.000 0.227 434 D C -0.476 175.855 176.300 0.053 0.000 1.233 434 D CA 0.975 55.009 54.000 0.056 0.000 0.768 434 D CB 1.235 42.057 40.800 0.036 0.000 1.490 434 D HN 0.288 nan 8.370 nan 0.000 0.458 435 G N 1.733 110.524 108.800 -0.016 0.000 2.619 435 G HA2 0.160 4.116 3.960 -0.007 0.000 0.686 435 G HA3 0.160 4.116 3.960 -0.007 0.000 0.686 435 G C -1.333 173.541 174.900 -0.045 0.000 1.256 435 G CA -0.573 44.499 45.100 -0.046 0.000 0.826 435 G HN 0.503 nan 8.290 nan 0.000 0.619 436 D N -1.279 119.066 120.400 -0.093 0.000 2.384 436 D HA 0.638 5.274 4.640 -0.007 0.000 0.250 436 D C 0.061 176.513 176.300 0.253 0.000 1.029 436 D CA -0.358 53.620 54.000 -0.036 0.000 0.990 436 D CB 1.900 42.550 40.800 -0.250 0.000 1.175 436 D HN 0.451 nan 8.370 nan 0.000 0.532 437 V N 1.552 121.609 119.914 0.238 0.000 2.370 437 V HA 0.348 4.464 4.120 -0.007 0.000 0.283 437 V C -0.190 175.909 176.094 0.008 0.000 1.023 437 V CA -0.749 61.610 62.300 0.098 0.000 0.857 437 V CB 1.443 33.134 31.823 -0.219 0.000 0.985 437 V HN 0.366 nan 8.190 nan 0.000 0.443 438 I N 6.606 127.054 120.570 -0.205 0.000 2.362 438 I HA 0.557 4.723 4.170 -0.007 0.000 0.289 438 I C -0.558 175.381 176.117 -0.298 0.000 0.994 438 I CA 0.067 61.070 61.300 -0.495 0.000 1.158 438 I CB 0.869 38.095 38.000 -1.290 0.000 1.315 438 I HN 0.549 nan 8.210 nan 0.000 0.451 439 I N 7.312 127.752 120.570 -0.216 0.000 2.537 439 I HA 0.299 4.465 4.170 -0.007 0.000 0.276 439 I C -0.457 175.603 176.117 -0.095 0.000 1.063 439 I CA -0.207 61.022 61.300 -0.119 0.000 1.144 439 I CB 1.125 39.099 38.000 -0.044 0.000 1.252 439 I HN 0.583 nan 8.210 nan 0.000 0.480 440 S N 3.631 119.271 115.700 -0.101 0.000 2.536 440 S HA 0.706 5.172 4.470 -0.007 0.000 0.298 440 S C 0.886 175.461 174.600 -0.042 0.000 1.083 440 S CA 0.335 58.489 58.200 -0.076 0.000 0.995 440 S CB 1.818 64.957 63.200 -0.102 0.000 1.058 440 S HN 0.991 nan 8.310 nan 0.000 0.488 441 G N 3.111 111.896 108.800 -0.025 0.000 2.233 441 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.270 441 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.270 441 G C -0.142 174.760 174.900 0.003 0.000 1.011 441 G CA 0.256 45.350 45.100 -0.009 0.000 0.762 441 G HN 0.780 nan 8.290 nan 0.000 0.511 442 N N 0.638 119.341 118.700 0.005 0.000 2.968 442 N HA 0.385 5.121 4.740 -0.007 0.000 0.271 442 N C 1.707 177.232 175.510 0.025 0.000 1.174 442 N CA 0.760 53.821 53.050 0.019 0.000 1.096 442 N CB 0.713 39.212 38.487 0.020 0.000 1.403 442 N HN 0.712 nan 8.380 nan 0.000 0.522 443 K N 1.346 121.760 120.400 0.023 0.000 2.207 443 K HA -0.208 4.108 4.320 -0.007 0.000 0.208 443 K C 1.201 177.814 176.600 0.022 0.000 1.046 443 K CA 1.586 57.884 56.287 0.019 0.000 0.929 443 K CB -0.420 32.092 32.500 0.020 0.000 0.720 443 K HN 0.477 nan 8.250 nan 0.000 0.463 444 N N -1.335 117.385 118.700 0.033 0.000 2.171 444 N HA 0.183 4.919 4.740 -0.007 0.000 0.212 444 N C 0.409 175.952 175.510 0.054 0.000 1.184 444 N CA 0.630 53.703 53.050 0.038 0.000 0.888 444 N CB 0.424 38.938 38.487 0.044 0.000 1.038 444 N HN 0.464 nan 8.380 nan 0.000 0.517 445 L N 1.118 122.375 121.223 0.058 0.000 2.453 445 L HA 0.376 4.712 4.340 -0.007 0.000 0.272 445 L C 0.836 177.750 176.870 0.072 0.000 1.182 445 L CA -0.137 54.755 54.840 0.088 0.000 0.858 445 L CB -0.819 41.289 42.059 0.082 0.000 1.120 445 L HN 0.121 nan 8.230 nan 0.000 0.474 446 C N -0.478 118.893 119.300 0.119 0.000 3.157 446 C HA 0.836 5.292 4.460 -0.007 0.000 0.368 446 C C 1.076 176.141 174.990 0.126 0.000 1.623 446 C CA 0.352 59.353 59.018 -0.028 0.000 1.530 446 C CB 1.187 28.723 27.740 -0.340 0.000 2.152 446 C HN 1.152 nan 8.230 nan 0.000 0.456 447 Y N -1.526 118.775 120.300 0.002 0.000 4.167 447 Y HA -0.353 4.193 4.550 -0.007 0.000 0.343 447 Y C 1.934 177.795 175.900 -0.066 0.000 1.160 447 Y CA 1.201 59.281 58.100 -0.033 0.000 1.963 447 Y CB -2.082 36.366 38.460 -0.020 0.000 0.922 447 Y HN 0.742 nan 8.280 nan 0.000 0.443 448 A N 0.527 123.434 122.820 0.144 0.000 1.917 448 A HA -0.293 4.023 4.320 -0.007 0.000 0.219 448 A C 1.772 179.441 177.584 0.142 0.000 1.182 448 A CA 2.388 54.523 52.037 0.162 0.000 0.633 448 A CB -0.926 18.227 19.000 0.255 0.000 0.819 448 A HN 0.778 nan 8.150 nan 0.000 0.448 449 N N -0.233 118.526 118.700 0.099 0.000 2.069 449 N HA -0.165 4.571 4.740 -0.007 0.000 0.191 449 N C 1.857 177.365 175.510 -0.004 0.000 1.031 449 N CA 2.129 55.227 53.050 0.079 0.000 0.852 449 N CB -0.575 37.931 38.487 0.030 0.000 1.018 449 N HN 0.697 nan 8.380 nan 0.000 0.423 450 T N -0.916 113.599 114.554 -0.066 0.000 2.897 450 T HA -0.058 4.288 4.350 -0.007 0.000 0.271 450 T C 1.024 175.602 174.700 -0.203 0.000 1.084 450 T CA 1.056 63.091 62.100 -0.108 0.000 1.123 450 T CB -1.205 67.615 68.868 -0.081 0.000 0.865 450 T HN 0.240 nan 8.240 nan 0.000 0.496 451 I N 1.383 121.740 120.570 -0.356 0.000 2.886 451 I HA 0.656 4.822 4.170 -0.007 0.000 0.299 451 I C 0.598 176.474 176.117 -0.401 0.000 1.044 451 I CA -1.135 59.836 61.300 -0.550 0.000 1.310 451 I CB 0.006 37.358 38.000 -1.080 0.000 1.441 451 I HN 0.363 nan 8.210 nan 0.000 0.578 452 N N 2.282 120.767 118.700 -0.359 0.000 2.801 452 N HA 0.245 4.981 4.740 -0.007 0.000 0.235 452 N C 0.304 175.697 175.510 -0.195 0.000 1.069 452 N CA -0.534 52.410 53.050 -0.175 0.000 0.946 452 N CB 0.030 38.457 38.487 -0.101 0.000 1.212 452 N HN 0.723 nan 8.380 nan 0.000 0.509 453 W N 2.323 123.533 121.300 -0.149 0.000 2.308 453 W HA -0.194 4.463 4.660 -0.005 0.000 0.301 453 W C 1.906 178.166 176.519 -0.432 0.000 1.220 453 W CA 0.606 57.769 57.345 -0.303 0.000 1.240 453 W CB 0.103 29.458 29.460 -0.175 0.000 1.142 453 W HN 0.413 nan 8.180 nan 0.000 0.521 454 K N 0.472 120.966 120.400 0.157 0.000 2.074 454 K HA -0.236 4.080 4.320 -0.007 0.000 0.209 454 K C 2.180 178.835 176.600 0.092 0.000 1.048 454 K CA 2.353 58.793 56.287 0.255 0.000 0.926 454 K CB -1.196 31.434 32.500 0.217 0.000 0.713 454 K HN 0.305 nan 8.250 nan 0.000 0.444 455 K N 1.232 121.629 120.400 -0.005 0.000 2.442 455 K HA -0.080 4.236 4.320 -0.007 0.000 0.199 455 K C 1.991 178.568 176.600 -0.038 0.000 1.044 455 K CA 1.262 57.538 56.287 -0.018 0.000 0.941 455 K CB -0.674 31.797 32.500 -0.048 0.000 0.759 455 K HN 0.185 nan 8.250 nan 0.000 0.472 456 L N -1.033 120.107 121.223 -0.138 0.000 2.728 456 L HA 0.389 4.725 4.340 -0.007 0.000 0.238 456 L C -0.198 176.632 176.870 -0.067 0.000 1.143 456 L CA -0.331 54.418 54.840 -0.152 0.000 0.937 456 L CB 0.366 42.271 42.059 -0.256 0.000 1.225 456 L HN 0.339 nan 8.230 nan 0.000 0.507 457 F N -2.005 118.017 119.950 0.120 0.000 2.507 457 F HA 0.411 4.935 4.527 -0.005 0.000 0.327 457 F C 1.287 177.129 175.800 0.069 0.000 1.068 457 F CA -0.795 57.267 58.000 0.104 0.000 0.965 457 F CB 1.882 40.947 39.000 0.108 0.000 1.192 457 F HN -0.214 nan 8.300 nan 0.000 0.476 458 G N 0.037 109.015 108.800 0.297 0.000 2.709 458 G HA2 0.186 4.142 3.960 -0.007 0.000 0.208 458 G HA3 0.186 4.142 3.960 -0.007 0.000 0.208 458 G C 0.050 174.999 174.900 0.082 0.000 1.129 458 G CA 0.322 45.511 45.100 0.148 0.000 0.793 458 G HN 0.567 nan 8.290 nan 0.000 0.524 459 T N -2.019 112.556 114.554 0.036 0.000 2.831 459 T HA 0.485 4.831 4.350 -0.007 0.000 0.287 459 T C 1.104 175.779 174.700 -0.043 0.000 1.070 459 T CA 0.009 62.102 62.100 -0.012 0.000 1.010 459 T CB 1.633 70.473 68.868 -0.045 0.000 1.264 459 T HN -0.139 nan 8.240 nan 0.000 0.532 460 S N 0.620 116.296 115.700 -0.040 0.000 2.356 460 S HA 0.001 4.466 4.470 -0.007 0.000 0.223 460 S C 2.346 176.874 174.600 -0.119 0.000 1.032 460 S CA 1.322 59.489 58.200 -0.055 0.000 1.005 460 S CB -1.015 62.164 63.200 -0.035 0.000 0.867 460 S HN 0.981 nan 8.310 nan 0.000 0.449 461 G N 1.191 109.916 108.800 -0.124 0.000 2.564 461 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.216 461 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.216 461 G C 0.399 175.155 174.900 -0.240 0.000 1.124 461 G CA 0.228 45.237 45.100 -0.152 0.000 0.764 461 G HN 0.453 nan 8.290 nan 0.000 0.550 462 Q N 0.209 119.788 119.800 -0.368 0.000 2.288 462 Q HA 0.419 4.755 4.340 -0.007 0.000 0.254 462 Q C -0.086 175.519 176.000 -0.659 0.000 0.932 462 Q CA 0.209 55.620 55.803 -0.652 0.000 0.902 462 Q CB 1.040 29.085 28.738 -1.156 0.000 1.203 462 Q HN 0.202 nan 8.270 nan 0.000 0.415 463 K N 0.763 120.874 120.400 -0.482 0.000 2.378 463 K HA 0.569 4.885 4.320 -0.007 0.000 0.244 463 K C -0.831 175.705 176.600 -0.107 0.000 1.039 463 K CA -0.828 55.319 56.287 -0.234 0.000 0.863 463 K CB 2.017 34.424 32.500 -0.155 0.000 1.326 463 K HN 0.659 nan 8.250 nan 0.000 0.460 464 T N -2.065 112.450 114.554 -0.065 0.000 2.906 464 T HA 0.442 4.788 4.350 -0.007 0.000 0.302 464 T C -0.352 174.293 174.700 -0.092 0.000 1.002 464 T CA -0.958 61.051 62.100 -0.151 0.000 0.988 464 T CB 1.003 69.654 68.868 -0.362 0.000 0.972 464 T HN 0.546 nan 8.240 nan 0.000 0.447 465 K N 1.564 121.948 120.400 -0.027 0.000 2.363 465 K HA 0.727 5.043 4.320 -0.007 0.000 0.240 465 K C 0.480 177.013 176.600 -0.110 0.000 1.169 465 K CA -0.153 56.119 56.287 -0.025 0.000 1.131 465 K CB -0.669 31.873 32.500 0.069 0.000 1.771 465 K HN 1.290 nan 8.250 nan 0.000 0.380 466 I N 0.873 121.366 120.570 -0.129 0.000 2.204 466 I HA 0.684 4.850 4.170 -0.007 0.000 0.285 466 I C 0.552 176.637 176.117 -0.053 0.000 1.112 466 I CA -0.489 60.745 61.300 -0.111 0.000 1.502 466 I CB -0.809 37.121 38.000 -0.117 0.000 1.499 466 I HN 0.745 nan 8.210 nan 0.000 0.661 467 I N 1.700 122.238 120.570 -0.054 0.000 2.525 467 I HA 0.845 5.011 4.170 -0.007 0.000 0.301 467 I C 1.065 177.165 176.117 -0.029 0.000 0.992 467 I CA -0.366 60.913 61.300 -0.034 0.000 1.162 467 I CB 1.150 39.131 38.000 -0.033 0.000 1.332 467 I HN 1.464 nan 8.210 nan 0.000 0.458 468 S N 2.570 118.259 115.700 -0.018 0.000 3.867 468 S HA -0.125 4.341 4.470 -0.007 0.000 0.334 468 S C 0.291 174.886 174.600 -0.008 0.000 1.069 468 S CA 0.871 59.063 58.200 -0.014 0.000 0.977 468 S CB -1.598 61.592 63.200 -0.017 0.000 0.889 468 S HN 1.182 nan 8.310 nan 0.000 0.484 469 N N 0.891 119.589 118.700 -0.004 0.000 2.867 469 N HA 0.593 5.329 4.740 -0.007 0.000 0.326 469 N C 0.673 176.184 175.510 0.002 0.000 1.355 469 N CA 0.020 53.073 53.050 0.004 0.000 0.830 469 N CB -0.083 38.413 38.487 0.015 0.000 1.152 469 N HN 0.491 nan 8.380 nan 0.000 0.569 470 R N 0.755 121.258 120.500 0.004 0.000 2.605 470 R HA 0.349 4.685 4.340 -0.007 0.000 0.271 470 R C 0.896 177.185 176.300 -0.019 0.000 1.418 470 R CA 0.094 56.190 56.100 -0.006 0.000 1.102 470 R CB -1.767 28.530 30.300 -0.004 0.000 1.131 470 R HN 0.659 nan 8.270 nan 0.000 0.554 471 G N 0.981 109.771 108.800 -0.017 0.000 2.268 471 G HA2 0.174 4.130 3.960 -0.007 0.000 0.257 471 G HA3 0.174 4.130 3.960 -0.007 0.000 0.257 471 G C 1.416 176.295 174.900 -0.034 0.000 0.827 471 G CA 0.452 45.540 45.100 -0.021 0.000 0.960 471 G HN 1.176 nan 8.290 nan 0.000 0.353 472 E N 2.574 122.752 120.200 -0.037 0.000 2.279 472 E HA -0.336 4.010 4.350 -0.007 0.000 0.205 472 E C 2.176 178.740 176.600 -0.059 0.000 1.028 472 E CA 1.999 58.365 56.400 -0.056 0.000 0.830 472 E CB -0.520 29.155 29.700 -0.042 0.000 0.736 472 E HN 0.676 nan 8.360 nan 0.000 0.478 473 N N 0.073 118.748 118.700 -0.042 0.000 2.028 473 N HA -0.109 4.627 4.740 -0.007 0.000 0.194 473 N C 2.505 177.989 175.510 -0.043 0.000 1.050 473 N CA 2.244 55.272 53.050 -0.037 0.000 0.848 473 N CB -0.936 37.535 38.487 -0.026 0.000 1.038 473 N HN 0.614 nan 8.380 nan 0.000 0.423 474 S N 0.602 116.279 115.700 -0.039 0.000 2.420 474 S HA -0.149 4.317 4.470 -0.007 0.000 0.237 474 S C 2.474 177.041 174.600 -0.055 0.000 1.023 474 S CA 1.589 59.766 58.200 -0.037 0.000 0.991 474 S CB -0.812 62.371 63.200 -0.028 0.000 0.792 474 S HN 0.384 nan 8.310 nan 0.000 0.488 475 C N 0.589 119.839 119.300 -0.084 0.000 2.455 475 C HA 0.107 4.563 4.460 -0.007 0.000 0.281 475 C C 3.414 178.332 174.990 -0.119 0.000 1.237 475 C CA 1.607 60.542 59.018 -0.139 0.000 1.726 475 C CB -1.033 26.578 27.740 -0.215 0.000 2.068 475 C HN 0.775 nan 8.230 nan 0.000 0.466 476 K N 0.692 121.032 120.400 -0.100 0.000 2.103 476 K HA 0.007 4.323 4.320 -0.007 0.000 0.207 476 K C 2.082 178.654 176.600 -0.047 0.000 1.048 476 K CA 2.037 58.281 56.287 -0.071 0.000 0.930 476 K CB -1.197 31.269 32.500 -0.057 0.000 0.716 476 K HN 0.635 nan 8.250 nan 0.000 0.444 477 A N 0.481 123.275 122.820 -0.042 0.000 1.845 477 A HA 0.078 4.394 4.320 -0.007 0.000 0.215 477 A C 2.707 180.277 177.584 -0.023 0.000 1.195 477 A CA 2.632 54.653 52.037 -0.028 0.000 0.616 477 A CB -1.247 17.738 19.000 -0.024 0.000 0.832 477 A HN 0.770 nan 8.150 nan 0.000 0.443 478 T N -1.214 113.324 114.554 -0.027 0.000 3.317 478 T HA 0.424 4.770 4.350 -0.007 0.000 0.250 478 T C 1.336 176.027 174.700 -0.014 0.000 1.106 478 T CA 0.974 63.064 62.100 -0.017 0.000 0.986 478 T CB -1.061 67.800 68.868 -0.013 0.000 1.010 478 T HN 1.811 nan 8.240 nan 0.000 0.560 479 G N 1.373 110.158 108.800 -0.024 0.000 2.367 479 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.295 479 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.295 479 G C 0.002 174.895 174.900 -0.011 0.000 1.019 479 G CA -0.086 45.004 45.100 -0.016 0.000 1.224 479 G HN 0.685 nan 8.290 nan 0.000 0.510 480 Q N -1.102 118.648 119.800 -0.083 0.000 2.628 480 Q HA 0.583 4.919 4.340 -0.007 0.000 0.397 480 Q C 0.573 176.305 176.000 -0.445 0.000 0.916 480 Q CA 0.339 56.036 55.803 -0.176 0.000 1.071 480 Q CB 1.110 29.694 28.738 -0.257 0.000 1.367 480 Q HN 0.975 nan 8.270 nan 0.000 0.404 481 V N -0.780 119.061 119.914 -0.120 0.000 3.181 481 V HA 0.366 4.482 4.120 -0.007 0.000 0.314 481 V C 0.252 176.443 176.094 0.163 0.000 1.173 481 V CA -1.080 61.177 62.300 -0.072 0.000 1.052 481 V CB 1.544 33.332 31.823 -0.058 0.000 1.123 481 V HN 0.376 nan 8.190 nan 0.000 0.454 482 C N 2.308 121.680 119.300 0.119 0.000 2.519 482 C HA 0.447 4.903 4.460 -0.007 0.000 0.402 482 C C 1.450 176.487 174.990 0.079 0.000 1.475 482 C CA 0.539 59.623 59.018 0.110 0.000 1.504 482 C CB -2.234 25.527 27.740 0.035 0.000 2.454 482 C HN 1.304 nan 8.230 nan 0.000 0.615 483 H N 1.782 120.899 119.070 0.079 0.000 3.073 483 H HA 0.345 4.897 4.556 -0.007 0.000 0.340 483 H C 1.308 176.651 175.328 0.025 0.000 1.054 483 H CA 0.467 56.543 56.048 0.046 0.000 1.372 483 H CB 0.337 30.117 29.762 0.029 0.000 1.314 483 H HN 1.076 nan 8.280 nan 0.000 0.603 484 A N 2.209 125.040 122.820 0.019 0.000 1.917 484 A HA 0.020 4.336 4.320 -0.007 0.000 0.219 484 A C 3.097 180.684 177.584 0.005 0.000 1.182 484 A CA 3.305 55.348 52.037 0.010 0.000 0.633 484 A CB -1.112 17.893 19.000 0.009 0.000 0.819 484 A HN 1.953 nan 8.150 nan 0.000 0.448 485 L N -1.302 119.925 121.223 0.005 0.000 2.447 485 L HA -0.038 4.298 4.340 -0.007 0.000 0.225 485 L C 1.517 178.386 176.870 -0.001 0.000 1.148 485 L CA 1.434 56.275 54.840 0.002 0.000 0.808 485 L CB -2.357 39.703 42.059 0.003 0.000 0.928 485 L HN 0.577 nan 8.230 nan 0.000 0.448 486 C N 1.436 120.734 119.300 -0.003 0.000 2.499 486 C HA 0.451 4.907 4.460 -0.007 0.000 0.386 486 C C 1.500 176.480 174.990 -0.015 0.000 1.293 486 C CA -0.501 58.511 59.018 -0.011 0.000 1.884 486 C CB -0.409 27.323 27.740 -0.014 0.000 2.509 486 C HN 0.729 nan 8.230 nan 0.000 0.566 487 S N 4.416 120.105 115.700 -0.018 0.000 2.519 487 S HA 0.106 4.572 4.470 -0.007 0.000 0.320 487 S C -2.037 172.543 174.600 -0.032 0.000 1.179 487 S CA -0.748 57.440 58.200 -0.021 0.000 1.173 487 S CB -0.499 62.690 63.200 -0.018 0.000 1.224 487 S HN 0.688 nan 8.310 nan 0.000 0.542 488 P HA 0.116 nan 4.420 nan 0.000 0.221 488 P C 0.556 177.824 177.300 -0.054 0.000 1.287 488 P CA 0.789 63.864 63.100 -0.040 0.000 1.317 488 P CB -0.584 31.099 31.700 -0.029 0.000 1.721 489 E N 0.529 120.683 120.200 -0.076 0.000 2.441 489 E HA 0.442 4.788 4.350 -0.007 0.000 0.212 489 E C 0.890 177.389 176.600 -0.169 0.000 0.840 489 E CA 0.591 56.930 56.400 -0.101 0.000 1.143 489 E CB 0.716 30.364 29.700 -0.087 0.000 1.153 489 E HN 0.548 nan 8.360 nan 0.000 0.539 490 G N -1.724 106.964 108.800 -0.187 0.000 2.321 490 G HA2 0.408 4.363 3.960 -0.007 0.000 0.298 490 G HA3 0.408 4.363 3.960 -0.007 0.000 0.298 490 G C -1.352 173.374 174.900 -0.289 0.000 1.385 490 G CA 0.015 44.942 45.100 -0.289 0.000 0.856 490 G HN 0.588 nan 8.290 nan 0.000 0.584 491 C N -0.803 118.291 119.300 -0.344 0.000 2.626 491 C HA 0.677 5.133 4.460 -0.007 0.000 0.310 491 C C 0.527 175.265 174.990 -0.420 0.000 1.191 491 C CA -0.425 58.441 59.018 -0.253 0.000 1.517 491 C CB 1.255 29.011 27.740 0.026 0.000 2.102 491 C HN 0.827 nan 8.230 nan 0.000 0.479 492 W N 1.824 123.045 121.300 -0.132 0.000 3.013 492 W HA 0.415 5.070 4.660 -0.007 0.000 0.280 492 W C 1.168 177.540 176.519 -0.246 0.000 1.249 492 W CA 0.563 57.821 57.345 -0.146 0.000 1.577 492 W CB 0.401 29.779 29.460 -0.136 0.000 1.057 492 W HN 0.965 nan 8.180 nan 0.000 0.613 493 G N -1.363 107.270 108.800 -0.279 0.000 2.570 493 G HA2 0.259 4.215 3.960 -0.007 0.000 0.310 493 G HA3 0.259 4.215 3.960 -0.007 0.000 0.310 493 G C -2.584 171.724 174.900 -0.987 0.000 1.266 493 G CA -0.612 44.029 45.100 -0.766 0.000 0.825 493 G HN -0.427 nan 8.290 nan 0.000 0.483 494 P HA 0.225 nan 4.420 nan 0.000 0.211 494 P C 1.080 178.323 177.300 -0.096 0.000 1.188 494 P CA 1.690 64.644 63.100 -0.243 0.000 0.904 494 P CB -0.359 31.309 31.700 -0.053 0.000 0.765 495 E N 1.011 121.166 120.200 -0.075 0.000 2.467 495 E HA -0.022 4.324 4.350 -0.007 0.000 0.264 495 E C -1.649 174.937 176.600 -0.024 0.000 1.020 495 E CA -0.804 55.577 56.400 -0.031 0.000 0.945 495 E CB -1.956 27.730 29.700 -0.024 0.000 0.942 495 E HN 0.187 nan 8.360 nan 0.000 0.449 496 P HA -0.269 nan 4.420 nan 0.000 0.222 496 P C 1.293 178.595 177.300 0.003 0.000 1.154 496 P CA 2.652 65.751 63.100 -0.001 0.000 0.874 496 P CB -0.025 31.676 31.700 0.001 0.000 0.787 497 R N -0.735 119.766 120.500 0.002 0.000 3.385 497 R HA 0.369 4.705 4.340 -0.007 0.000 0.236 497 R C 0.969 177.286 176.300 0.028 0.000 1.663 497 R CA 1.360 57.466 56.100 0.010 0.000 1.444 497 R CB -1.825 28.477 30.300 0.002 0.000 1.218 497 R HN 0.474 nan 8.270 nan 0.000 0.575 498 D N -1.586 118.838 120.400 0.041 0.000 2.615 498 D HA 0.246 4.882 4.640 -0.007 0.000 0.274 498 D C -0.245 176.104 176.300 0.081 0.000 1.512 498 D CA 0.126 54.184 54.000 0.096 0.000 0.803 498 D CB -0.780 40.028 40.800 0.013 0.000 1.182 498 D HN 0.513 nan 8.370 nan 0.000 0.473 499 C N 1.234 120.562 119.300 0.048 0.000 2.555 499 C HA 0.778 5.234 4.460 -0.007 0.000 0.385 499 C C 1.433 176.431 174.990 0.012 0.000 1.296 499 C CA -0.847 58.169 59.018 -0.003 0.000 1.757 499 C CB -0.406 27.331 27.740 -0.005 0.000 2.445 499 C HN 0.706 nan 8.230 nan 0.000 0.571 500 V N 0.000 119.849 119.914 -0.109 0.000 2.409 500 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 500 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 500 V CB 0.000 31.558 31.823 -0.442 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556