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 2gwm_1_A DATA FIRST_RESID 391 DATA SEQUENCE ESKQIQALRY YSAQGYSVIN KYLRGDDYPE TQAKETLLSR DYLSTNEPSD DATA SEQUENCE EEFKNAMSVY INDIAEGLSS LPETDHRVVY RGLKLDKPAL SDVLKEYTTI DATA SEQUENCE GNIIIDKAFM STSPDKAWIN DTILNIYLEK GHKGRILGDV AHFKGEAEML DATA SEQUENCE FPPNTKLKIE SIVNCGSQDF ASQLSKLRLS DDATADTNRI KRIINMRVLN 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 391 E HA 0.000 nan 4.350 nan 0.000 0.291 391 E C 0.000 176.608 176.600 0.013 0.000 1.382 391 E CA 0.000 56.407 56.400 0.012 0.000 0.976 391 E CB 0.000 29.710 29.700 0.016 0.000 0.812 392 S N 3.619 119.328 115.700 0.015 0.000 2.566 392 S HA 0.100 4.568 4.470 -0.004 0.000 0.280 392 S C 1.046 175.659 174.600 0.022 0.000 1.343 392 S CA -0.351 57.859 58.200 0.016 0.000 1.036 392 S CB 1.083 64.294 63.200 0.018 0.000 0.866 392 S HN 0.541 nan 8.310 nan 0.000 0.526 393 K N 1.762 122.173 120.400 0.019 0.000 2.283 393 K HA -0.076 4.242 4.320 -0.004 0.000 0.202 393 K C 2.092 178.722 176.600 0.051 0.000 1.048 393 K CA 1.269 57.570 56.287 0.022 0.000 0.948 393 K CB -0.514 31.988 32.500 0.004 0.000 0.742 393 K HN 0.685 nan 8.250 nan 0.000 0.458 394 Q N 0.524 120.354 119.800 0.051 0.000 2.083 394 Q HA 0.025 4.363 4.340 -0.004 0.000 0.198 394 Q C 2.069 178.104 176.000 0.058 0.000 0.969 394 Q CA 0.789 56.629 55.803 0.063 0.000 0.838 394 Q CB -0.120 28.647 28.738 0.048 0.000 0.900 394 Q HN 0.162 nan 8.270 nan 0.000 0.436 395 I N 0.704 121.301 120.570 0.045 0.000 2.226 395 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 395 I C 2.011 178.167 176.117 0.066 0.000 1.100 395 I CA 1.552 62.879 61.300 0.045 0.000 1.374 395 I CB -0.908 37.112 38.000 0.033 0.000 1.057 395 I HN 0.397 nan 8.210 nan 0.000 0.413 396 Q N 0.345 120.186 119.800 0.068 0.000 2.124 396 Q HA -0.150 4.188 4.340 -0.004 0.000 0.202 396 Q C 2.402 178.486 176.000 0.140 0.000 0.977 396 Q CA 1.721 57.576 55.803 0.087 0.000 0.850 396 Q CB -0.185 28.588 28.738 0.058 0.000 0.901 396 Q HN 0.540 nan 8.270 nan 0.000 0.429 397 A N 0.938 123.846 122.820 0.147 0.000 1.902 397 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 397 A C 2.043 179.764 177.584 0.227 0.000 1.181 397 A CA 1.114 53.288 52.037 0.228 0.000 0.623 397 A CB -0.566 18.579 19.000 0.243 0.000 0.818 397 A HN 0.348 nan 8.150 nan 0.000 0.443 398 L N 0.007 121.305 121.223 0.125 0.000 2.046 398 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 398 L C 2.408 179.374 176.870 0.161 0.000 1.077 398 L CA 1.896 56.788 54.840 0.087 0.000 0.747 398 L CB -0.592 41.479 42.059 0.020 0.000 0.896 398 L HN 0.354 nan 8.230 nan 0.000 0.432 399 R N -1.794 118.795 120.500 0.148 0.000 2.091 399 R HA -0.250 4.088 4.340 -0.004 0.000 0.238 399 R C 2.287 178.683 176.300 0.159 0.000 1.136 399 R CA 2.066 58.252 56.100 0.143 0.000 0.959 399 R CB -0.846 29.529 30.300 0.125 0.000 0.856 399 R HN 0.467 nan 8.270 nan 0.000 0.437 400 Y N 0.349 120.705 120.300 0.093 0.000 2.200 400 Y HA -0.321 4.227 4.550 -0.003 0.000 0.290 400 Y C 2.247 178.191 175.900 0.073 0.000 1.137 400 Y CA 1.570 59.713 58.100 0.073 0.000 1.163 400 Y CB -0.478 38.056 38.460 0.124 0.000 0.988 400 Y HN 0.088 nan 8.280 nan 0.000 0.518 401 Y N 0.118 120.491 120.300 0.122 0.000 2.069 401 Y HA -0.374 4.174 4.550 -0.004 0.000 0.278 401 Y C 2.915 178.816 175.900 0.001 0.000 1.175 401 Y CA 2.365 60.457 58.100 -0.014 0.000 1.134 401 Y CB -1.112 37.243 38.460 -0.174 0.000 0.965 401 Y HN 0.228 nan 8.280 nan 0.000 0.498 402 S N -0.128 115.606 115.700 0.058 0.000 2.370 402 S HA -0.228 4.240 4.470 -0.004 0.000 0.226 402 S C 2.201 176.757 174.600 -0.074 0.000 1.033 402 S CA 1.493 59.693 58.200 -0.001 0.000 1.011 402 S CB -0.907 62.355 63.200 0.102 0.000 0.852 402 S HN 0.669 nan 8.310 nan 0.000 0.457 403 A N 0.788 123.486 122.820 -0.203 0.000 1.898 403 A HA -0.054 4.263 4.320 -0.004 0.000 0.216 403 A C 2.049 179.430 177.584 -0.339 0.000 1.181 403 A CA 1.736 53.480 52.037 -0.488 0.000 0.620 403 A CB -0.344 18.198 19.000 -0.763 0.000 0.819 403 A HN 0.855 nan 8.150 nan 0.000 0.442 404 Q N -4.116 115.397 119.800 -0.479 0.000 2.010 404 Q HA 0.140 4.478 4.340 -0.004 0.000 0.215 404 Q C 1.629 177.193 176.000 -0.725 0.000 0.697 404 Q CA 0.596 56.031 55.803 -0.612 0.000 0.855 404 Q CB -0.463 27.912 28.738 -0.606 0.000 1.235 404 Q HN 0.313 nan 8.270 nan 0.000 0.442 405 G N 1.507 109.941 108.800 -0.610 0.000 2.471 405 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.219 405 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.219 405 G C 1.303 176.003 174.900 -0.334 0.000 1.125 405 G CA 1.077 46.061 45.100 -0.193 0.000 0.775 405 G HN 0.540 nan 8.290 nan 0.000 0.548 406 Y N 2.135 122.041 120.300 -0.656 0.000 2.315 406 Y HA -0.159 4.389 4.550 -0.003 0.000 0.288 406 Y C 2.608 178.393 175.900 -0.191 0.000 1.154 406 Y CA 1.137 58.834 58.100 -0.672 0.000 1.229 406 Y CB -0.851 37.050 38.460 -0.933 0.000 0.980 406 Y HN 0.213 nan 8.280 nan 0.000 0.540 407 S N -0.937 114.150 115.700 -1.020 0.000 2.481 407 S HA -0.028 4.440 4.470 -0.004 0.000 0.231 407 S C 1.533 176.028 174.600 -0.173 0.000 0.996 407 S CA 0.864 58.690 58.200 -0.623 0.000 0.942 407 S CB -0.542 62.198 63.200 -0.767 0.000 0.768 407 S HN 0.322 nan 8.310 nan 0.000 0.520 408 V N 0.644 120.503 119.914 -0.091 0.000 2.911 408 V HA 0.221 4.339 4.120 -0.004 0.000 0.237 408 V C 2.285 178.470 176.094 0.152 0.000 1.156 408 V CA 0.141 62.495 62.300 0.090 0.000 1.180 408 V CB -0.210 31.685 31.823 0.119 0.000 0.932 408 V HN 0.345 nan 8.190 nan 0.000 0.483 409 I N 1.435 122.093 120.570 0.147 0.000 2.226 409 I HA -0.227 3.941 4.170 -0.004 0.000 0.245 409 I C 2.033 178.316 176.117 0.277 0.000 1.100 409 I CA 1.960 63.384 61.300 0.207 0.000 1.374 409 I CB -1.123 37.021 38.000 0.240 0.000 1.057 409 I HN 0.474 nan 8.210 nan 0.000 0.413 410 N N 0.570 119.438 118.700 0.280 0.000 2.216 410 N HA -0.146 4.591 4.740 -0.004 0.000 0.183 410 N C 1.743 177.372 175.510 0.197 0.000 1.017 410 N CA 0.789 54.004 53.050 0.274 0.000 0.861 410 N CB 0.029 38.694 38.487 0.298 0.000 0.986 410 N HN 0.314 nan 8.380 nan 0.000 0.428 411 K N 0.249 120.765 120.400 0.193 0.000 2.057 411 K HA -0.200 4.118 4.320 -0.004 0.000 0.207 411 K C 1.807 178.512 176.600 0.174 0.000 1.049 411 K CA 1.133 57.533 56.287 0.189 0.000 0.931 411 K CB -0.293 32.345 32.500 0.231 0.000 0.714 411 K HN 0.234 nan 8.250 nan 0.000 0.440 412 Y N 1.800 122.087 120.300 -0.021 0.000 2.128 412 Y HA -0.240 4.307 4.550 -0.004 0.000 0.284 412 Y C 1.829 177.667 175.900 -0.104 0.000 1.154 412 Y CA 1.508 59.446 58.100 -0.269 0.000 1.149 412 Y CB -0.282 37.906 38.460 -0.454 0.000 0.976 412 Y HN -0.058 nan 8.280 nan 0.000 0.505 413 L N -0.235 121.000 121.223 0.019 0.000 2.141 413 L HA -0.188 4.149 4.340 -0.004 0.000 0.209 413 L C 2.397 179.224 176.870 -0.072 0.000 1.094 413 L CA 1.343 56.152 54.840 -0.052 0.000 0.763 413 L CB -0.401 41.697 42.059 0.064 0.000 0.908 413 L HN 0.122 nan 8.230 nan 0.000 0.437 414 R N -0.063 120.433 120.500 -0.006 0.000 2.316 414 R HA 0.015 4.353 4.340 -0.004 0.000 0.202 414 R C 1.320 177.609 176.300 -0.017 0.000 1.029 414 R CA 0.622 56.725 56.100 0.005 0.000 1.018 414 R CB -0.131 30.199 30.300 0.049 0.000 0.888 414 R HN 0.473 nan 8.270 nan 0.000 0.471 415 G N 1.462 110.225 108.800 -0.062 0.000 2.143 415 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.248 415 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.248 415 G C -0.420 174.503 174.900 0.040 0.000 0.991 415 G CA 0.236 45.309 45.100 -0.045 0.000 0.689 415 G HN 0.276 nan 8.290 nan 0.000 0.522 416 D N 0.570 121.018 120.400 0.081 0.000 2.383 416 D HA 0.386 5.024 4.640 -0.004 0.000 0.248 416 D C 0.452 176.876 176.300 0.207 0.000 1.170 416 D CA -0.514 53.557 54.000 0.119 0.000 0.977 416 D CB 0.470 41.336 40.800 0.111 0.000 1.120 416 D HN 0.088 nan 8.370 nan 0.000 0.481 417 D N -0.022 120.466 120.400 0.147 0.000 2.488 417 D HA 0.070 4.708 4.640 -0.004 0.000 0.238 417 D C -0.270 176.156 176.300 0.210 0.000 1.138 417 D CA 0.764 54.839 54.000 0.124 0.000 0.873 417 D CB 0.175 40.999 40.800 0.039 0.000 1.183 417 D HN 0.302 nan 8.370 nan 0.000 0.458 418 Y N -0.803 119.556 120.300 0.098 0.000 2.644 418 Y HA 0.592 5.140 4.550 -0.004 0.000 0.338 418 Y C -2.839 173.115 175.900 0.091 0.000 1.119 418 Y CA -2.697 55.473 58.100 0.117 0.000 1.060 418 Y CB 0.485 39.069 38.460 0.207 0.000 1.294 418 Y HN 0.038 nan 8.280 nan 0.000 0.472 419 P HA 0.222 nan 4.420 nan 0.000 0.268 419 P C -0.200 177.136 177.300 0.060 0.000 1.541 419 P CA 0.107 63.231 63.100 0.040 0.000 1.093 419 P CB 0.794 32.541 31.700 0.078 0.000 1.551 420 E N 0.732 120.812 120.200 -0.200 0.000 2.072 420 E HA -0.130 4.218 4.350 -0.004 0.000 0.191 420 E C 1.263 177.842 176.600 -0.036 0.000 0.985 420 E CA 1.398 57.706 56.400 -0.152 0.000 0.801 420 E CB -0.338 29.145 29.700 -0.361 0.000 0.750 420 E HN 0.395 nan 8.360 nan 0.000 0.452 421 T N 1.408 115.928 114.554 -0.058 0.000 2.708 421 T HA -0.145 4.203 4.350 -0.004 0.000 0.266 421 T C 1.847 176.557 174.700 0.017 0.000 1.037 421 T CA 0.986 63.067 62.100 -0.033 0.000 1.146 421 T CB -0.098 68.746 68.868 -0.040 0.000 0.865 421 T HN 0.064 nan 8.240 nan 0.000 0.435 422 Q N 0.704 120.527 119.800 0.038 0.000 2.119 422 Q HA 0.056 4.394 4.340 -0.004 0.000 0.201 422 Q C 2.716 178.774 176.000 0.097 0.000 0.972 422 Q CA 1.381 57.218 55.803 0.057 0.000 0.847 422 Q CB -0.735 28.031 28.738 0.047 0.000 0.903 422 Q HN 0.574 nan 8.270 nan 0.000 0.433 423 A N 1.484 124.408 122.820 0.173 0.000 1.883 423 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 423 A C 2.111 179.814 177.584 0.198 0.000 1.186 423 A CA 1.817 53.991 52.037 0.227 0.000 0.624 423 A CB -0.364 18.907 19.000 0.452 0.000 0.822 423 A HN 0.278 nan 8.150 nan 0.000 0.444 424 K N -1.068 119.453 120.400 0.203 0.000 2.103 424 K HA -0.114 4.204 4.320 -0.004 0.000 0.204 424 K C 2.098 178.737 176.600 0.065 0.000 1.052 424 K CA 1.311 57.695 56.287 0.162 0.000 0.945 424 K CB -0.071 32.462 32.500 0.056 0.000 0.722 424 K HN 0.403 nan 8.250 nan 0.000 0.443 425 E N 0.420 120.643 120.200 0.038 0.000 2.110 425 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 425 E C 1.740 178.330 176.600 -0.016 0.000 0.988 425 E CA 1.456 57.863 56.400 0.012 0.000 0.804 425 E CB -0.175 29.533 29.700 0.013 0.000 0.745 425 E HN 0.139 nan 8.360 nan 0.000 0.458 426 T N 0.697 115.235 114.554 -0.027 0.000 2.708 426 T HA -0.127 4.220 4.350 -0.004 0.000 0.266 426 T C 1.834 176.409 174.700 -0.209 0.000 1.037 426 T CA 1.311 63.331 62.100 -0.132 0.000 1.146 426 T CB -0.278 68.507 68.868 -0.139 0.000 0.865 426 T HN 0.128 nan 8.240 nan 0.000 0.435 427 L N 0.407 121.539 121.223 -0.151 0.000 2.083 427 L HA -0.072 4.266 4.340 -0.004 0.000 0.209 427 L C 2.439 179.307 176.870 -0.003 0.000 1.083 427 L CA 0.777 55.577 54.840 -0.066 0.000 0.752 427 L CB -0.580 41.455 42.059 -0.040 0.000 0.899 427 L HN 0.236 nan 8.230 nan 0.000 0.433 428 L N -0.141 121.071 121.223 -0.018 0.000 2.044 428 L HA -0.147 4.191 4.340 -0.004 0.000 0.205 428 L C 2.769 179.603 176.870 -0.060 0.000 1.075 428 L CA 2.180 57.007 54.840 -0.021 0.000 0.747 428 L CB -0.705 41.349 42.059 -0.009 0.000 0.903 428 L HN 0.310 nan 8.230 nan 0.000 0.435 429 S N -0.539 115.115 115.700 -0.077 0.000 2.419 429 S HA -0.154 4.314 4.470 -0.004 0.000 0.233 429 S C 1.893 176.404 174.600 -0.148 0.000 1.016 429 S CA 0.938 59.080 58.200 -0.096 0.000 0.974 429 S CB -0.626 62.526 63.200 -0.081 0.000 0.786 429 S HN 0.598 nan 8.310 nan 0.000 0.492 430 R N 0.855 121.234 120.500 -0.201 0.000 2.388 430 R HA 0.185 4.523 4.340 -0.004 0.000 0.247 430 R C -0.442 175.632 176.300 -0.376 0.000 0.931 430 R CA 0.424 56.352 56.100 -0.287 0.000 1.082 430 R CB -0.049 30.053 30.300 -0.330 0.000 1.135 430 R HN 0.279 nan 8.270 nan 0.000 0.525 431 D N -1.138 119.122 120.400 -0.232 0.000 3.090 431 D HA -0.216 4.422 4.640 -0.004 0.000 0.215 431 D C 0.182 176.356 176.300 -0.210 0.000 1.140 431 D CA 1.121 55.000 54.000 -0.202 0.000 0.937 431 D CB -1.379 39.301 40.800 -0.200 0.000 1.108 431 D HN 0.351 nan 8.370 nan 0.000 0.420 432 Y N 0.089 120.328 120.300 -0.102 0.000 2.352 432 Y HA 0.116 4.664 4.550 -0.004 0.000 0.292 432 Y C 1.713 177.581 175.900 -0.053 0.000 1.136 432 Y CA 0.906 58.959 58.100 -0.078 0.000 1.227 432 Y CB 0.267 38.663 38.460 -0.108 0.000 0.991 432 Y HN 0.120 nan 8.280 nan 0.000 0.545 433 L N -1.175 120.101 121.223 0.089 0.000 2.354 433 L HA 0.276 4.613 4.340 -0.004 0.000 0.264 433 L C 1.097 177.979 176.870 0.021 0.000 1.008 433 L CA -0.447 54.427 54.840 0.057 0.000 0.819 433 L CB 1.934 44.036 42.059 0.072 0.000 1.339 433 L HN -0.158 nan 8.230 nan 0.000 0.420 434 S N -1.565 114.146 115.700 0.018 0.000 2.527 434 S HA 0.039 4.506 4.470 -0.004 0.000 0.222 434 S C 0.609 175.212 174.600 0.006 0.000 0.985 434 S CA 0.509 58.711 58.200 0.004 0.000 0.921 434 S CB -0.274 62.928 63.200 0.004 0.000 0.772 434 S HN 0.816 nan 8.310 nan 0.000 0.529 435 T N -0.089 114.474 114.554 0.016 0.000 2.883 435 T HA 0.495 4.842 4.350 -0.004 0.000 0.296 435 T C -0.085 174.629 174.700 0.023 0.000 1.117 435 T CA -0.576 61.532 62.100 0.014 0.000 1.006 435 T CB 1.349 70.225 68.868 0.013 0.000 1.191 435 T HN 0.119 nan 8.240 nan 0.000 0.508 436 N N -0.519 118.190 118.700 0.014 0.000 2.383 436 N HA 0.089 4.827 4.740 -0.004 0.000 0.192 436 N C -0.067 175.447 175.510 0.005 0.000 1.141 436 N CA -0.230 52.830 53.050 0.016 0.000 0.851 436 N CB -0.034 38.455 38.487 0.004 0.000 0.976 436 N HN 0.817 nan 8.380 nan 0.000 0.465 437 E N 1.255 121.460 120.200 0.008 0.000 3.786 437 E HA 0.244 4.592 4.350 -0.004 0.000 0.215 437 E C -2.292 174.318 176.600 0.016 0.000 1.188 437 E CA -1.493 54.906 56.400 -0.002 0.000 1.248 437 E CB 0.979 30.674 29.700 -0.008 0.000 1.260 437 E HN 0.404 nan 8.360 nan 0.000 0.426 438 P HA 0.068 nan 4.420 nan 0.000 0.276 438 P C 0.117 177.455 177.300 0.064 0.000 1.252 438 P CA -0.416 62.727 63.100 0.072 0.000 0.802 438 P CB 1.127 32.913 31.700 0.144 0.000 1.035 439 S N -0.036 115.708 115.700 0.074 0.000 2.589 439 S HA 0.036 4.504 4.470 -0.004 0.000 0.265 439 S C 0.808 175.481 174.600 0.122 0.000 1.342 439 S CA -0.137 58.107 58.200 0.073 0.000 1.005 439 S CB 0.046 63.284 63.200 0.063 0.000 0.909 439 S HN 0.339 nan 8.310 nan 0.000 0.555 440 D N 0.621 121.087 120.400 0.110 0.000 2.144 440 D HA -0.053 4.584 4.640 -0.004 0.000 0.199 440 D C 1.740 178.162 176.300 0.204 0.000 0.984 440 D CA 1.262 55.363 54.000 0.168 0.000 0.834 440 D CB -0.273 40.601 40.800 0.124 0.000 0.955 440 D HN 0.700 nan 8.370 nan 0.000 0.465 441 E N 0.878 121.158 120.200 0.134 0.000 2.107 441 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 441 E C 1.782 178.446 176.600 0.107 0.000 0.982 441 E CA 0.741 57.206 56.400 0.110 0.000 0.809 441 E CB -0.014 29.730 29.700 0.073 0.000 0.756 441 E HN 0.324 nan 8.360 nan 0.000 0.459 442 E N -0.761 119.508 120.200 0.114 0.000 2.077 442 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 442 E C 1.797 178.469 176.600 0.120 0.000 0.989 442 E CA 1.084 57.545 56.400 0.101 0.000 0.800 442 E CB -0.277 29.483 29.700 0.099 0.000 0.746 442 E HN 0.255 nan 8.360 nan 0.000 0.452 443 F N 2.099 122.070 119.950 0.035 0.000 2.075 443 F HA -0.198 4.327 4.527 -0.004 0.000 0.297 443 F C 2.250 178.068 175.800 0.031 0.000 1.113 443 F CA 1.750 59.768 58.000 0.030 0.000 1.218 443 F CB -0.125 38.909 39.000 0.056 0.000 0.984 443 F HN -0.224 nan 8.300 nan 0.000 0.472 444 K N 0.180 120.596 120.400 0.026 0.000 2.032 444 K HA -0.233 4.085 4.320 -0.004 0.000 0.209 444 K C 1.889 178.429 176.600 -0.099 0.000 1.048 444 K CA 1.895 58.160 56.287 -0.036 0.000 0.927 444 K CB -0.311 32.261 32.500 0.120 0.000 0.712 444 K HN 0.251 nan 8.250 nan 0.000 0.441 445 N N 0.692 119.368 118.700 -0.041 0.000 2.166 445 N HA -0.144 4.594 4.740 -0.004 0.000 0.186 445 N C 1.635 177.093 175.510 -0.086 0.000 1.019 445 N CA 1.425 54.452 53.050 -0.038 0.000 0.856 445 N CB -0.416 38.072 38.487 0.003 0.000 0.993 445 N HN 0.335 nan 8.380 nan 0.000 0.426 446 A N 1.068 123.810 122.820 -0.130 0.000 1.897 446 A HA -0.029 4.289 4.320 -0.004 0.000 0.215 446 A C 2.196 179.577 177.584 -0.338 0.000 1.181 446 A CA 0.998 52.931 52.037 -0.173 0.000 0.620 446 A CB -0.293 18.643 19.000 -0.105 0.000 0.821 446 A HN 0.073 nan 8.150 nan 0.000 0.443 447 M N 0.269 119.602 119.600 -0.445 0.000 2.108 447 M HA -0.120 4.358 4.480 -0.004 0.000 0.261 447 M C 2.327 178.487 176.300 -0.234 0.000 1.066 447 M CA 1.731 56.761 55.300 -0.450 0.000 1.107 447 M CB -1.562 30.563 32.600 -0.791 0.000 1.356 447 M HN 0.433 nan 8.290 nan 0.000 0.406 448 S N 0.477 116.082 115.700 -0.159 0.000 2.359 448 S HA -0.108 4.360 4.470 -0.004 0.000 0.224 448 S C 2.112 176.661 174.600 -0.085 0.000 1.035 448 S CA 1.475 59.629 58.200 -0.077 0.000 1.018 448 S CB -0.472 62.705 63.200 -0.039 0.000 0.876 448 S HN 0.313 nan 8.310 nan 0.000 0.448 449 V N 0.903 120.753 119.914 -0.106 0.000 2.343 449 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 449 V C 2.031 178.062 176.094 -0.105 0.000 1.051 449 V CA 1.863 64.128 62.300 -0.059 0.000 1.036 449 V CB -0.925 30.912 31.823 0.022 0.000 0.654 449 V HN 0.525 nan 8.190 nan 0.000 0.451 450 Y N 0.920 120.877 120.300 -0.571 0.000 2.097 450 Y HA -0.243 4.305 4.550 -0.004 0.000 0.282 450 Y C 2.250 178.051 175.900 -0.165 0.000 1.152 450 Y CA 1.489 59.225 58.100 -0.607 0.000 1.136 450 Y CB -0.553 37.395 38.460 -0.854 0.000 0.975 450 Y HN 0.198 nan 8.280 nan 0.000 0.498 451 I N 0.415 120.803 120.570 -0.303 0.000 2.163 451 I HA -0.373 3.795 4.170 -0.004 0.000 0.243 451 I C 2.040 178.135 176.117 -0.037 0.000 1.085 451 I CA 1.619 62.809 61.300 -0.183 0.000 1.347 451 I CB -0.521 37.450 38.000 -0.048 0.000 1.044 451 I HN 0.251 nan 8.210 nan 0.000 0.408 452 N N 0.631 119.313 118.700 -0.030 0.000 2.223 452 N HA -0.173 4.565 4.740 -0.004 0.000 0.185 452 N C 1.444 176.971 175.510 0.029 0.000 1.016 452 N CA 1.209 54.262 53.050 0.005 0.000 0.863 452 N CB -0.426 38.064 38.487 0.004 0.000 0.983 452 N HN 0.330 nan 8.380 nan 0.000 0.429 453 D N 0.926 121.352 120.400 0.044 0.000 2.097 453 D HA -0.035 4.603 4.640 -0.004 0.000 0.195 453 D C 2.125 178.453 176.300 0.047 0.000 0.989 453 D CA 0.536 54.586 54.000 0.084 0.000 0.827 453 D CB -0.211 40.704 40.800 0.192 0.000 0.966 453 D HN 0.246 nan 8.370 nan 0.000 0.456 454 I N 1.104 121.668 120.570 -0.011 0.000 2.208 454 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 454 I C 2.472 178.592 176.117 0.005 0.000 1.097 454 I CA 1.188 62.441 61.300 -0.079 0.000 1.363 454 I CB -0.210 37.594 38.000 -0.325 0.000 1.051 454 I HN -0.071 nan 8.210 nan 0.000 0.413 455 A N 0.344 123.242 122.820 0.130 0.000 1.902 455 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 455 A C 2.226 179.844 177.584 0.056 0.000 1.181 455 A CA 2.054 54.181 52.037 0.149 0.000 0.623 455 A CB -0.526 18.519 19.000 0.075 0.000 0.818 455 A HN 0.434 nan 8.150 nan 0.000 0.443 456 E N 0.136 120.358 120.200 0.037 0.000 2.072 456 E HA -0.019 4.329 4.350 -0.004 0.000 0.191 456 E C 1.974 178.585 176.600 0.019 0.000 0.985 456 E CA 1.558 57.971 56.400 0.023 0.000 0.801 456 E CB -0.869 28.846 29.700 0.025 0.000 0.750 456 E HN 0.368 nan 8.360 nan 0.000 0.452 457 G N 0.988 109.802 108.800 0.023 0.000 2.446 457 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.217 457 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.217 457 G C 1.524 176.428 174.900 0.006 0.000 1.168 457 G CA 1.069 46.179 45.100 0.017 0.000 0.771 457 G HN 0.361 nan 8.290 nan 0.000 0.551 458 L N 1.076 122.301 121.223 0.003 0.000 1.994 458 L HA -0.013 4.324 4.340 -0.004 0.000 0.208 458 L C 2.907 179.769 176.870 -0.014 0.000 1.071 458 L CA 2.582 57.418 54.840 -0.006 0.000 0.745 458 L CB -0.920 41.148 42.059 0.016 0.000 0.892 458 L HN 0.235 nan 8.230 nan 0.000 0.431 459 S N -1.131 114.565 115.700 -0.007 0.000 2.400 459 S HA -0.185 4.282 4.470 -0.004 0.000 0.232 459 S C 2.092 176.680 174.600 -0.020 0.000 1.025 459 S CA 1.525 59.714 58.200 -0.019 0.000 0.993 459 S CB -0.565 62.628 63.200 -0.012 0.000 0.808 459 S HN 0.785 nan 8.310 nan 0.000 0.478 460 S N 0.293 115.986 115.700 -0.010 0.000 2.562 460 S HA 0.247 4.715 4.470 -0.004 0.000 0.221 460 S C 0.615 175.208 174.600 -0.011 0.000 0.975 460 S CA -0.287 57.908 58.200 -0.008 0.000 0.918 460 S CB -0.527 62.673 63.200 0.000 0.000 0.772 460 S HN 0.463 nan 8.310 nan 0.000 0.531 461 L N 1.945 123.159 121.223 -0.015 0.000 2.453 461 L HA 0.397 4.735 4.340 -0.004 0.000 0.261 461 L C -2.282 174.576 176.870 -0.021 0.000 1.179 461 L CA -2.358 52.474 54.840 -0.014 0.000 0.813 461 L CB -0.014 42.035 42.059 -0.016 0.000 1.110 461 L HN 0.043 nan 8.230 nan 0.000 0.466 462 P HA 0.108 nan 4.420 nan 0.000 0.271 462 P C -0.873 176.416 177.300 -0.018 0.000 1.216 462 P CA -0.262 62.830 63.100 -0.013 0.000 0.776 462 P CB 0.479 32.179 31.700 0.000 0.000 0.881 463 E N 0.511 120.692 120.200 -0.032 0.000 2.373 463 E HA 0.329 4.677 4.350 -0.004 0.000 0.263 463 E C 0.299 176.900 176.600 0.001 0.000 1.073 463 E CA -0.103 56.269 56.400 -0.046 0.000 0.894 463 E CB 0.568 30.218 29.700 -0.084 0.000 1.008 463 E HN 0.520 nan 8.360 nan 0.000 0.420 464 T N -1.784 112.796 114.554 0.043 0.000 2.831 464 T HA 0.270 4.617 4.350 -0.004 0.000 0.287 464 T C -0.046 174.691 174.700 0.062 0.000 1.070 464 T CA -0.901 61.249 62.100 0.082 0.000 1.010 464 T CB 1.100 70.114 68.868 0.244 0.000 1.264 464 T HN 0.144 nan 8.240 nan 0.000 0.532 465 D N -0.405 119.961 120.400 -0.057 0.000 2.342 465 D HA 0.166 4.804 4.640 -0.004 0.000 0.221 465 D C -0.110 176.157 176.300 -0.054 0.000 1.101 465 D CA 0.023 53.989 54.000 -0.057 0.000 0.837 465 D CB -0.463 40.282 40.800 -0.092 0.000 0.938 465 D HN 0.566 nan 8.370 nan 0.000 0.508 466 H N 0.210 119.347 119.070 0.111 0.000 3.001 466 H HA 0.134 4.687 4.556 -0.004 0.000 0.334 466 H C 1.340 176.730 175.328 0.104 0.000 1.034 466 H CA 0.507 56.612 56.048 0.095 0.000 1.420 466 H CB 0.859 30.667 29.762 0.076 0.000 1.405 466 H HN -0.260 nan 8.280 nan 0.000 0.593 467 R N 2.111 122.709 120.500 0.164 0.000 2.509 467 R HA 0.263 4.601 4.340 -0.004 0.000 0.297 467 R C -0.792 175.572 176.300 0.107 0.000 0.951 467 R CA -0.054 56.125 56.100 0.132 0.000 1.103 467 R CB 0.694 31.068 30.300 0.124 0.000 1.283 467 R HN 0.392 nan 8.270 nan 0.000 0.534 468 V N 0.292 120.212 119.914 0.010 0.000 3.077 468 V HA 0.605 4.723 4.120 -0.004 0.000 0.299 468 V C -1.375 174.488 176.094 -0.385 0.000 1.276 468 V CA -0.794 61.374 62.300 -0.221 0.000 0.993 468 V CB 2.586 34.250 31.823 -0.265 0.000 1.076 468 V HN -0.053 nan 8.190 nan 0.000 0.434 469 V N 3.154 122.722 119.914 -0.577 0.000 3.182 469 V HA 0.817 4.935 4.120 -0.004 0.000 0.308 469 V C -1.795 173.818 176.094 -0.803 0.000 1.240 469 V CA -0.872 61.062 62.300 -0.610 0.000 1.063 469 V CB 1.994 33.709 31.823 -0.180 0.000 1.076 469 V HN 0.871 nan 8.190 nan 0.000 0.446 470 Y N 0.047 120.335 120.300 -0.019 0.000 2.545 470 Y HA 0.948 5.497 4.550 -0.002 0.000 0.348 470 Y C -0.104 175.812 175.900 0.027 0.000 1.002 470 Y CA -0.848 57.242 58.100 -0.018 0.000 1.039 470 Y CB 2.268 40.720 38.460 -0.014 0.000 1.271 470 Y HN 0.873 nan 8.280 nan 0.000 0.467 471 R N 0.387 121.001 120.500 0.189 0.000 2.535 471 R HA 0.656 4.994 4.340 -0.004 0.000 0.274 471 R C -1.064 175.317 176.300 0.135 0.000 1.090 471 R CA -0.571 55.619 56.100 0.149 0.000 0.930 471 R CB 1.461 31.818 30.300 0.095 0.000 1.223 471 R HN 0.921 nan 8.270 nan 0.000 0.441 472 G N 4.164 113.052 108.800 0.146 0.000 2.338 472 G HA2 0.565 4.523 3.960 -0.004 0.000 0.298 472 G HA3 0.565 4.523 3.960 -0.004 0.000 0.298 472 G C -0.914 174.034 174.900 0.080 0.000 1.140 472 G CA -0.427 44.745 45.100 0.120 0.000 0.860 472 G HN 0.422 nan 8.290 nan 0.000 0.470 473 L N 1.106 122.358 121.223 0.048 0.000 2.354 473 L HA 0.520 4.858 4.340 -0.004 0.000 0.264 473 L C 0.044 176.913 176.870 -0.001 0.000 1.008 473 L CA -1.050 53.792 54.840 0.004 0.000 0.819 473 L CB 2.830 44.860 42.059 -0.049 0.000 1.339 473 L HN 0.420 nan 8.230 nan 0.000 0.420 474 K N 2.357 122.748 120.400 -0.015 0.000 2.268 474 K HA 0.407 4.725 4.320 -0.004 0.000 0.276 474 K C 0.125 176.698 176.600 -0.045 0.000 1.080 474 K CA -0.267 56.011 56.287 -0.015 0.000 0.910 474 K CB 0.640 33.137 32.500 -0.006 0.000 1.163 474 K HN 0.623 nan 8.250 nan 0.000 0.465 475 L N 2.797 123.991 121.223 -0.048 0.000 2.664 475 L HA 0.121 4.458 4.340 -0.004 0.000 0.233 475 L C 0.376 177.223 176.870 -0.039 0.000 1.113 475 L CA -0.007 54.790 54.840 -0.071 0.000 0.896 475 L CB 0.433 42.435 42.059 -0.094 0.000 1.163 475 L HN 0.590 nan 8.230 nan 0.000 0.497 476 D N 0.940 121.328 120.400 -0.020 0.000 2.336 476 D HA 0.052 4.689 4.640 -0.004 0.000 0.228 476 D C 0.308 176.603 176.300 -0.009 0.000 1.120 476 D CA 0.237 54.230 54.000 -0.011 0.000 0.839 476 D CB 0.285 41.082 40.800 -0.005 0.000 0.932 476 D HN 0.253 nan 8.370 nan 0.000 0.509 477 K N 1.265 121.658 120.400 -0.013 0.000 2.368 477 K HA 0.093 4.410 4.320 -0.004 0.000 0.282 477 K C -1.591 175.005 176.600 -0.007 0.000 1.035 477 K CA -1.406 54.876 56.287 -0.008 0.000 0.973 477 K CB 0.976 33.470 32.500 -0.010 0.000 0.957 477 K HN -0.219 nan 8.250 nan 0.000 0.474 478 P HA -0.318 nan 4.420 nan 0.000 0.219 478 P C 1.033 178.333 177.300 -0.000 0.000 1.161 478 P CA 1.856 64.955 63.100 -0.001 0.000 0.909 478 P CB 0.128 31.829 31.700 0.000 0.000 0.793 479 A N -1.513 121.306 122.820 -0.000 0.000 2.070 479 A HA -0.101 4.217 4.320 -0.004 0.000 0.220 479 A C 1.901 179.485 177.584 -0.000 0.000 1.159 479 A CA 1.172 53.210 52.037 0.002 0.000 0.656 479 A CB -1.291 17.711 19.000 0.004 0.000 0.800 479 A HN 0.189 nan 8.150 nan 0.000 0.453 480 L N 0.483 121.701 121.223 -0.008 0.000 2.685 480 L HA 0.021 4.359 4.340 -0.004 0.000 0.233 480 L C 2.276 179.140 176.870 -0.010 0.000 1.173 480 L CA 0.530 55.359 54.840 -0.017 0.000 0.961 480 L CB -0.023 42.011 42.059 -0.042 0.000 1.217 480 L HN 0.531 nan 8.230 nan 0.000 0.478 481 S N -1.138 114.562 115.700 -0.000 0.000 2.400 481 S HA -0.202 4.266 4.470 -0.004 0.000 0.232 481 S C 1.391 176.002 174.600 0.018 0.000 1.025 481 S CA 1.356 59.560 58.200 0.006 0.000 0.993 481 S CB -0.143 63.062 63.200 0.007 0.000 0.808 481 S HN 0.411 nan 8.310 nan 0.000 0.478 482 D N 1.263 121.676 120.400 0.022 0.000 2.194 482 D HA 0.058 4.696 4.640 -0.004 0.000 0.204 482 D C 2.172 178.507 176.300 0.058 0.000 0.964 482 D CA 0.828 54.850 54.000 0.035 0.000 0.846 482 D CB -0.370 40.448 40.800 0.031 0.000 0.962 482 D HN 0.367 nan 8.370 nan 0.000 0.490 483 V N 1.546 121.487 119.914 0.046 0.000 2.295 483 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 483 V C 2.549 178.695 176.094 0.086 0.000 1.049 483 V CA 1.108 63.447 62.300 0.065 0.000 1.024 483 V CB -0.573 31.224 31.823 -0.043 0.000 0.648 483 V HN 0.133 nan 8.190 nan 0.000 0.447 484 L N 0.651 121.884 121.223 0.017 0.000 2.013 484 L HA -0.235 4.103 4.340 -0.004 0.000 0.212 484 L C 2.457 179.384 176.870 0.096 0.000 1.073 484 L CA 2.491 57.353 54.840 0.036 0.000 0.753 484 L CB -0.801 41.264 42.059 0.010 0.000 0.890 484 L HN 0.328 nan 8.230 nan 0.000 0.432 485 K N -0.812 119.634 120.400 0.077 0.000 2.057 485 K HA -0.189 4.128 4.320 -0.004 0.000 0.207 485 K C 2.028 178.682 176.600 0.090 0.000 1.049 485 K CA 1.585 57.913 56.287 0.069 0.000 0.931 485 K CB -0.183 32.345 32.500 0.047 0.000 0.714 485 K HN 0.454 nan 8.250 nan 0.000 0.440 486 E N -0.350 119.925 120.200 0.125 0.000 2.058 486 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 486 E C 1.840 178.500 176.600 0.100 0.000 0.997 486 E CA 1.434 57.902 56.400 0.113 0.000 0.801 486 E CB -0.142 29.654 29.700 0.159 0.000 0.746 486 E HN 0.433 nan 8.360 nan 0.000 0.450 487 Y N 0.280 120.583 120.300 0.005 0.000 2.561 487 Y HA -0.059 4.489 4.550 -0.004 0.000 0.291 487 Y C 2.094 178.001 175.900 0.011 0.000 1.141 487 Y CA 1.307 59.410 58.100 0.006 0.000 1.303 487 Y CB 0.256 38.721 38.460 0.008 0.000 1.015 487 Y HN 0.046 nan 8.280 nan 0.000 0.547 488 T N -4.488 110.150 114.554 0.139 0.000 3.182 488 T HA 0.177 4.525 4.350 -0.004 0.000 0.277 488 T C 0.314 175.043 174.700 0.049 0.000 1.013 488 T CA -0.245 61.907 62.100 0.085 0.000 0.900 488 T CB -0.337 68.577 68.868 0.077 0.000 1.098 488 T HN -0.115 nan 8.240 nan 0.000 0.543 489 T N 4.359 118.933 114.554 0.034 0.000 2.762 489 T HA 0.402 4.750 4.350 -0.004 0.000 0.303 489 T C 0.401 175.102 174.700 0.002 0.000 0.977 489 T CA -0.658 61.451 62.100 0.015 0.000 0.961 489 T CB 0.176 69.049 68.868 0.008 0.000 0.944 489 T HN 0.263 nan 8.240 nan 0.000 0.481 490 I N 3.033 123.608 120.570 0.008 0.000 2.752 490 I HA 0.082 4.250 4.170 -0.004 0.000 0.289 490 I C 1.653 177.767 176.117 -0.005 0.000 1.197 490 I CA 1.046 62.349 61.300 0.005 0.000 1.432 490 I CB -0.437 37.569 38.000 0.010 0.000 1.359 490 I HN 1.016 nan 8.210 nan 0.000 0.571 491 G N 4.913 113.706 108.800 -0.012 0.000 2.179 491 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.260 491 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.260 491 G C 0.528 175.409 174.900 -0.031 0.000 0.977 491 G CA 0.286 45.375 45.100 -0.019 0.000 0.641 491 G HN 0.637 nan 8.290 nan 0.000 0.533 492 N N 0.478 119.153 118.700 -0.040 0.000 2.441 492 N HA 0.382 5.120 4.740 -0.004 0.000 0.251 492 N C 0.294 175.755 175.510 -0.081 0.000 1.242 492 N CA 0.220 53.235 53.050 -0.058 0.000 0.898 492 N CB 0.146 38.593 38.487 -0.066 0.000 1.100 492 N HN 0.373 nan 8.380 nan 0.000 0.443 493 I N 3.624 124.147 120.570 -0.079 0.000 2.389 493 I HA 0.340 4.507 4.170 -0.004 0.000 0.288 493 I C -0.185 175.865 176.117 -0.111 0.000 0.999 493 I CA -0.571 60.674 61.300 -0.091 0.000 1.129 493 I CB 0.996 38.959 38.000 -0.062 0.000 1.288 493 I HN 0.332 nan 8.210 nan 0.000 0.444 494 I N 6.737 127.212 120.570 -0.159 0.000 2.530 494 I HA 0.476 4.644 4.170 -0.004 0.000 0.297 494 I C -0.429 175.612 176.117 -0.127 0.000 1.011 494 I CA -0.735 60.458 61.300 -0.178 0.000 1.107 494 I CB 2.384 40.167 38.000 -0.362 0.000 1.285 494 I HN 0.359 nan 8.210 nan 0.000 0.436 495 I N 3.996 124.519 120.570 -0.079 0.000 2.362 495 I HA 0.204 4.372 4.170 -0.004 0.000 0.289 495 I C -0.534 175.567 176.117 -0.027 0.000 0.994 495 I CA -0.501 60.765 61.300 -0.056 0.000 1.158 495 I CB 1.480 39.455 38.000 -0.042 0.000 1.315 495 I HN 0.485 nan 8.210 nan 0.000 0.451 496 D N 6.740 127.123 120.400 -0.027 0.000 2.339 496 D HA 0.111 4.749 4.640 -0.004 0.000 0.241 496 D C 0.771 177.064 176.300 -0.012 0.000 1.183 496 D CA -0.016 53.991 54.000 0.011 0.000 0.859 496 D CB 1.147 41.956 40.800 0.015 0.000 1.067 496 D HN 0.439 nan 8.370 nan 0.000 0.484 497 K N 1.772 122.172 120.400 0.001 0.000 2.365 497 K HA 0.075 4.392 4.320 -0.004 0.000 0.199 497 K C 0.854 177.433 176.600 -0.034 0.000 1.045 497 K CA 0.200 56.472 56.287 -0.026 0.000 0.962 497 K CB 0.353 32.842 32.500 -0.018 0.000 0.759 497 K HN 0.369 nan 8.250 nan 0.000 0.469 498 A N 0.689 123.518 122.820 0.015 0.000 2.248 498 A HA 0.497 4.814 4.320 -0.004 0.000 0.316 498 A C -0.477 177.125 177.584 0.030 0.000 1.101 498 A CA -0.664 51.419 52.037 0.076 0.000 0.875 498 A CB 0.109 19.208 19.000 0.165 0.000 1.207 498 A HN 0.049 nan 8.150 nan 0.000 0.504 499 F N 0.113 120.113 119.950 0.083 0.000 2.563 499 F HA 0.249 4.773 4.527 -0.004 0.000 0.363 499 F C 0.799 176.677 175.800 0.130 0.000 1.123 499 F CA 0.963 59.003 58.000 0.067 0.000 1.307 499 F CB 0.557 39.542 39.000 -0.025 0.000 1.115 499 F HN 0.408 nan 8.300 nan 0.000 0.592 500 M N 3.892 123.673 119.600 0.302 0.000 2.078 500 M HA 0.283 4.761 4.480 -0.004 0.000 0.320 500 M C -0.648 175.834 176.300 0.302 0.000 0.969 500 M CA -0.258 55.182 55.300 0.233 0.000 0.929 500 M CB 1.061 33.720 32.600 0.098 0.000 1.504 500 M HN 0.548 nan 8.290 nan 0.000 0.419 501 S N 3.579 119.415 115.700 0.226 0.000 2.508 501 S HA 0.777 5.244 4.470 -0.004 0.000 0.284 501 S C -0.374 174.323 174.600 0.163 0.000 1.192 501 S CA -0.224 58.092 58.200 0.194 0.000 1.070 501 S CB 0.824 64.097 63.200 0.122 0.000 1.004 501 S HN 0.820 nan 8.310 nan 0.000 0.493 502 T N 0.786 115.446 114.554 0.177 0.000 2.841 502 T HA 0.682 5.030 4.350 -0.004 0.000 0.296 502 T C -0.697 174.079 174.700 0.126 0.000 1.166 502 T CA -0.799 61.391 62.100 0.149 0.000 1.007 502 T CB 1.460 70.429 68.868 0.169 0.000 1.253 502 T HN 0.551 nan 8.240 nan 0.000 0.511 503 S N 0.955 116.739 115.700 0.139 0.000 2.500 503 S HA 0.620 5.088 4.470 -0.004 0.000 0.301 503 S C -2.037 172.633 174.600 0.118 0.000 1.092 503 S CA -1.979 56.304 58.200 0.140 0.000 1.030 503 S CB 1.722 65.053 63.200 0.217 0.000 1.031 503 S HN 0.625 nan 8.310 nan 0.000 0.483 504 P HA 0.149 nan 4.420 nan 0.000 0.236 504 P C -0.077 177.362 177.300 0.233 0.000 1.177 504 P CA 0.738 63.841 63.100 0.006 0.000 0.773 504 P CB 0.242 31.793 31.700 -0.248 0.000 0.878 505 D N -0.382 120.159 120.400 0.235 0.000 2.597 505 D HA 0.086 4.724 4.640 -0.004 0.000 0.261 505 D C 0.866 177.215 176.300 0.081 0.000 1.023 505 D CA 0.927 55.029 54.000 0.170 0.000 0.927 505 D CB 0.592 41.452 40.800 0.099 0.000 1.168 505 D HN 0.336 nan 8.370 nan 0.000 0.491 506 K N -0.719 119.731 120.400 0.085 0.000 2.597 506 K HA 0.737 5.055 4.320 -0.004 0.000 0.282 506 K C -1.712 174.873 176.600 -0.025 0.000 0.975 506 K CA -1.037 55.170 56.287 -0.133 0.000 0.867 506 K CB 2.053 34.442 32.500 -0.184 0.000 1.465 506 K HN -0.128 nan 8.250 nan 0.000 0.417 507 A N 1.272 124.003 122.820 -0.149 0.000 2.324 507 A HA 0.598 4.916 4.320 -0.004 0.000 0.330 507 A C -1.565 175.981 177.584 -0.063 0.000 1.165 507 A CA -0.766 51.289 52.037 0.030 0.000 0.813 507 A CB 0.121 19.138 19.000 0.028 0.000 1.197 507 A HN 0.578 nan 8.150 nan 0.000 0.484 508 W N 2.342 123.637 121.300 -0.008 0.000 2.345 508 W HA 0.424 5.083 4.660 -0.001 0.000 0.308 508 W C 0.248 176.761 176.519 -0.010 0.000 1.273 508 W CA -0.078 57.259 57.345 -0.014 0.000 1.243 508 W CB 0.345 29.800 29.460 -0.009 0.000 1.260 508 W HN 0.420 nan 8.180 nan 0.000 0.509 509 I N 4.870 125.498 120.570 0.096 0.000 2.775 509 I HA -0.132 4.035 4.170 -0.004 0.000 0.290 509 I C 0.694 176.876 176.117 0.109 0.000 1.203 509 I CA 0.980 62.319 61.300 0.066 0.000 1.433 509 I CB -0.016 37.993 38.000 0.015 0.000 1.354 509 I HN 0.511 nan 8.210 nan 0.000 0.579 510 N N 2.995 121.746 118.700 0.086 0.000 3.277 510 N HA 0.054 4.792 4.740 -0.004 0.000 0.278 510 N C -0.092 175.456 175.510 0.063 0.000 1.544 510 N CA -0.376 52.718 53.050 0.074 0.000 0.869 510 N CB 1.017 39.549 38.487 0.074 0.000 1.584 510 N HN 0.591 nan 8.380 nan 0.000 0.564 511 D N -1.171 119.258 120.400 0.048 0.000 2.218 511 D HA -0.039 4.598 4.640 -0.004 0.000 0.204 511 D C -0.137 176.199 176.300 0.058 0.000 0.976 511 D CA 1.670 55.697 54.000 0.044 0.000 0.853 511 D CB -0.105 40.710 40.800 0.024 0.000 0.939 511 D HN 0.307 nan 8.370 nan 0.000 0.481 512 T N 0.558 115.146 114.554 0.056 0.000 2.848 512 T HA 0.467 4.815 4.350 -0.004 0.000 0.285 512 T C -0.590 174.157 174.700 0.078 0.000 0.995 512 T CA -0.800 61.341 62.100 0.068 0.000 0.970 512 T CB 1.713 70.605 68.868 0.039 0.000 0.976 512 T HN -0.036 nan 8.240 nan 0.000 0.441 513 I N 4.065 124.691 120.570 0.093 0.000 2.362 513 I HA 0.380 4.548 4.170 -0.004 0.000 0.289 513 I C -0.119 176.054 176.117 0.093 0.000 0.994 513 I CA -0.942 60.410 61.300 0.086 0.000 1.158 513 I CB 1.175 39.211 38.000 0.060 0.000 1.315 513 I HN 0.511 nan 8.210 nan 0.000 0.451 514 L N 5.873 127.154 121.223 0.096 0.000 2.276 514 L HA 0.362 4.700 4.340 -0.004 0.000 0.286 514 L C 0.155 177.063 176.870 0.064 0.000 1.061 514 L CA -0.403 54.483 54.840 0.077 0.000 0.807 514 L CB 0.819 42.920 42.059 0.070 0.000 1.177 514 L HN 0.520 nan 8.230 nan 0.000 0.429 515 N N 4.510 123.208 118.700 -0.003 0.000 2.558 515 N HA 0.416 5.153 4.740 -0.004 0.000 0.242 515 N C -1.052 174.248 175.510 -0.351 0.000 0.979 515 N CA -0.282 52.693 53.050 -0.124 0.000 0.931 515 N CB 0.665 39.106 38.487 -0.077 0.000 1.122 515 N HN 0.462 nan 8.380 nan 0.000 0.508 516 I N 4.058 124.367 120.570 -0.435 0.000 2.330 516 I HA 0.230 4.398 4.170 -0.004 0.000 0.286 516 I C -0.481 175.386 176.117 -0.417 0.000 1.025 516 I CA -0.851 60.236 61.300 -0.354 0.000 1.197 516 I CB 0.258 38.101 38.000 -0.262 0.000 1.358 516 I HN 0.374 nan 8.210 nan 0.000 0.467 517 Y N 6.360 126.594 120.300 -0.110 0.000 2.346 517 Y HA 0.457 5.005 4.550 -0.004 0.000 0.330 517 Y C 0.197 176.040 175.900 -0.095 0.000 1.178 517 Y CA -0.209 57.838 58.100 -0.089 0.000 1.331 517 Y CB 0.712 39.142 38.460 -0.050 0.000 1.253 517 Y HN 0.341 nan 8.280 nan 0.000 0.529 518 L N 3.260 124.538 121.223 0.091 0.000 2.362 518 L HA 0.488 4.826 4.340 -0.004 0.000 0.271 518 L C -0.379 176.554 176.870 0.105 0.000 1.002 518 L CA -1.086 53.762 54.840 0.013 0.000 0.818 518 L CB 1.849 43.801 42.059 -0.178 0.000 1.298 518 L HN 0.493 nan 8.230 nan 0.000 0.420 519 E N 1.706 121.986 120.200 0.133 0.000 2.227 519 E HA 0.362 4.710 4.350 -0.004 0.000 0.268 519 E C -0.751 175.977 176.600 0.214 0.000 0.990 519 E CA -0.850 55.634 56.400 0.140 0.000 0.856 519 E CB 1.529 31.284 29.700 0.091 0.000 1.159 519 E HN 0.327 nan 8.360 nan 0.000 0.401 520 K N -0.114 120.371 120.400 0.142 0.000 2.448 520 K HA 0.224 4.542 4.320 -0.004 0.000 0.278 520 K C 0.809 177.452 176.600 0.072 0.000 1.009 520 K CA 1.048 57.402 56.287 0.111 0.000 0.995 520 K CB 0.193 32.726 32.500 0.055 0.000 0.917 520 K HN 0.787 nan 8.250 nan 0.000 0.481 521 G N 1.798 110.590 108.800 -0.014 0.000 2.157 521 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.239 521 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.239 521 G C -0.050 174.815 174.900 -0.058 0.000 0.982 521 G CA 0.498 45.562 45.100 -0.059 0.000 0.650 521 G HN 0.945 nan 8.290 nan 0.000 0.527 522 H N -0.440 118.668 119.070 0.065 0.000 2.801 522 H HA 0.633 5.186 4.556 -0.004 0.000 0.377 522 H C 1.218 176.586 175.328 0.066 0.000 1.304 522 H CA 0.433 56.545 56.048 0.106 0.000 1.451 522 H CB 0.638 30.516 29.762 0.193 0.000 1.474 522 H HN 0.118 nan 8.280 nan 0.000 0.620 523 K N 1.104 121.649 120.400 0.241 0.000 2.404 523 K HA 0.138 4.455 4.320 -0.004 0.000 0.194 523 K C 0.709 177.266 176.600 -0.072 0.000 1.023 523 K CA 0.269 56.600 56.287 0.073 0.000 1.094 523 K CB 0.448 33.018 32.500 0.116 0.000 0.841 523 K HN 0.780 nan 8.250 nan 0.000 0.523 524 G N 1.366 110.073 108.800 -0.156 0.000 2.442 524 G HA2 0.179 4.136 3.960 -0.004 0.000 0.249 524 G HA3 0.179 4.136 3.960 -0.004 0.000 0.249 524 G C -0.322 174.361 174.900 -0.362 0.000 1.263 524 G CA -0.402 44.111 45.100 -0.978 0.000 0.846 524 G HN 0.064 nan 8.290 nan 0.000 0.555 525 R N 1.427 121.728 120.500 -0.332 0.000 2.621 525 R HA 0.260 4.598 4.340 -0.004 0.000 0.284 525 R C -0.594 175.637 176.300 -0.116 0.000 0.998 525 R CA -0.996 55.013 56.100 -0.152 0.000 0.895 525 R CB 1.944 32.181 30.300 -0.105 0.000 1.195 525 R HN 0.353 nan 8.270 nan 0.000 0.450 526 I N 3.967 124.500 120.570 -0.061 0.000 2.556 526 I HA -0.093 4.075 4.170 -0.004 0.000 0.284 526 I C 1.573 177.681 176.117 -0.015 0.000 1.114 526 I CA -0.131 61.144 61.300 -0.041 0.000 1.418 526 I CB 0.564 38.564 38.000 -0.000 0.000 1.394 526 I HN 0.413 nan 8.210 nan 0.000 0.552 527 L N 5.678 126.899 121.223 -0.005 0.000 2.131 527 L HA 0.103 4.441 4.340 -0.004 0.000 0.206 527 L C 1.753 178.635 176.870 0.019 0.000 1.087 527 L CA 1.626 56.473 54.840 0.011 0.000 0.767 527 L CB -1.413 40.662 42.059 0.027 0.000 0.917 527 L HN 0.957 nan 8.230 nan 0.000 0.441 528 G N 0.161 108.975 108.800 0.024 0.000 2.622 528 G HA2 -0.497 3.461 3.960 -0.004 0.000 0.307 528 G HA3 -0.497 3.461 3.960 -0.004 0.000 0.307 528 G C 0.817 175.732 174.900 0.026 0.000 1.226 528 G CA 0.769 45.886 45.100 0.028 0.000 0.997 528 G HN 0.317 nan 8.290 nan 0.000 0.551 529 D N -0.215 120.197 120.400 0.020 0.000 2.363 529 D HA 0.210 4.848 4.640 -0.004 0.000 0.220 529 D C 2.457 178.763 176.300 0.011 0.000 0.994 529 D CA 1.092 55.099 54.000 0.011 0.000 0.890 529 D CB 0.020 40.824 40.800 0.008 0.000 0.906 529 D HN 0.291 nan 8.370 nan 0.000 0.530 530 V N 0.516 120.442 119.914 0.021 0.000 2.626 530 V HA -0.024 4.093 4.120 -0.004 0.000 0.252 530 V C 1.419 177.537 176.094 0.041 0.000 1.067 530 V CA 0.913 63.232 62.300 0.031 0.000 1.081 530 V CB -0.833 31.010 31.823 0.034 0.000 0.686 530 V HN 0.320 nan 8.190 nan 0.000 0.468 531 A N -0.822 122.020 122.820 0.037 0.000 2.483 531 A HA 0.099 4.417 4.320 -0.004 0.000 0.238 531 A C 1.285 178.880 177.584 0.019 0.000 1.070 531 A CA 0.309 52.376 52.037 0.050 0.000 0.770 531 A CB -0.135 18.899 19.000 0.057 0.000 1.008 531 A HN 0.532 nan 8.150 nan 0.000 0.497 532 H N 1.511 120.523 119.070 -0.098 0.000 2.299 532 H HA 0.058 4.612 4.556 -0.003 0.000 0.302 532 H C -0.339 174.786 175.328 -0.338 0.000 1.078 532 H CA 1.700 57.588 56.048 -0.267 0.000 1.323 532 H CB -0.096 29.409 29.762 -0.427 0.000 1.381 532 H HN 0.543 nan 8.280 nan 0.000 0.498 533 F N 1.699 121.645 119.950 -0.007 0.000 2.408 533 F HA 0.307 4.833 4.527 -0.003 0.000 0.344 533 F C 0.354 176.135 175.800 -0.033 0.000 1.112 533 F CA -0.850 57.118 58.000 -0.054 0.000 1.096 533 F CB 1.014 40.013 39.000 -0.000 0.000 1.129 533 F HN -0.080 nan 8.300 nan 0.000 0.486 534 K N 0.858 121.344 120.400 0.144 0.000 2.090 534 K HA 0.593 4.911 4.320 -0.004 0.000 0.249 534 K C 0.875 177.530 176.600 0.092 0.000 0.995 534 K CA -0.146 56.189 56.287 0.080 0.000 0.914 534 K CB 0.914 33.438 32.500 0.039 0.000 1.057 534 K HN 0.779 nan 8.250 nan 0.000 0.462 535 G N 1.048 109.891 108.800 0.073 0.000 2.136 535 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.242 535 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.242 535 G C -0.384 174.569 174.900 0.090 0.000 0.989 535 G CA 0.480 45.623 45.100 0.072 0.000 0.682 535 G HN 0.626 nan 8.290 nan 0.000 0.522 536 E N -0.465 119.795 120.200 0.100 0.000 2.373 536 E HA 0.640 4.988 4.350 -0.004 0.000 0.251 536 E C 0.119 176.781 176.600 0.102 0.000 0.923 536 E CA -0.355 56.119 56.400 0.123 0.000 0.798 536 E CB 1.152 30.941 29.700 0.148 0.000 1.303 536 E HN 1.089 nan 8.360 nan 0.000 0.412 537 A N 3.260 126.137 122.820 0.094 0.000 2.565 537 A HA 0.088 4.405 4.320 -0.004 0.000 0.237 537 A C 0.127 177.751 177.584 0.066 0.000 1.053 537 A CA 0.478 52.557 52.037 0.069 0.000 0.755 537 A CB 0.206 19.242 19.000 0.061 0.000 0.980 537 A HN 0.753 nan 8.150 nan 0.000 0.506 538 E N 1.905 122.127 120.200 0.037 0.000 2.278 538 E HA 0.495 4.843 4.350 -0.004 0.000 0.272 538 E C -1.201 175.396 176.600 -0.004 0.000 0.890 538 E CA -0.481 55.941 56.400 0.037 0.000 0.770 538 E CB 1.222 30.951 29.700 0.049 0.000 1.212 538 E HN 0.741 nan 8.360 nan 0.000 0.415 539 M N 6.340 125.933 119.600 -0.012 0.000 2.101 539 M HA 0.374 4.851 4.480 -0.004 0.000 0.340 539 M C -1.868 174.423 176.300 -0.015 0.000 1.057 539 M CA -0.826 54.430 55.300 -0.074 0.000 0.984 539 M CB 0.778 33.309 32.600 -0.114 0.000 1.560 539 M HN 0.537 nan 8.290 nan 0.000 0.435 540 L N 5.694 126.875 121.223 -0.070 0.000 2.325 540 L HA 0.690 5.028 4.340 -0.004 0.000 0.278 540 L C -1.839 174.966 176.870 -0.109 0.000 1.023 540 L CA 0.087 54.954 54.840 0.045 0.000 0.811 540 L CB 1.293 43.386 42.059 0.057 0.000 1.249 540 L HN 0.678 nan 8.230 nan 0.000 0.431 541 F N 5.336 125.346 119.950 0.100 0.000 2.480 541 F HA 0.631 5.155 4.527 -0.004 0.000 0.329 541 F C -1.891 173.936 175.800 0.045 0.000 1.091 541 F CA -1.738 56.303 58.000 0.068 0.000 0.972 541 F CB 1.453 40.473 39.000 0.034 0.000 1.150 541 F HN 0.430 nan 8.300 nan 0.000 0.467 542 P HA 0.204 nan 4.420 nan 0.000 0.275 542 P C -2.761 174.317 177.300 -0.371 0.000 1.266 542 P CA -1.653 61.282 63.100 -0.275 0.000 0.793 542 P CB 0.032 31.626 31.700 -0.176 0.000 1.074 543 P HA 0.001 nan 4.420 nan 0.000 0.267 543 P C -0.048 177.133 177.300 -0.198 0.000 1.200 543 P CA 0.771 63.624 63.100 -0.411 0.000 0.772 543 P CB -0.185 31.245 31.700 -0.451 0.000 0.855 544 N N -1.695 116.931 118.700 -0.122 0.000 2.862 544 N HA -0.107 4.630 4.740 -0.004 0.000 0.248 544 N C -0.792 174.683 175.510 -0.058 0.000 1.116 544 N CA 0.764 53.767 53.050 -0.078 0.000 0.727 544 N CB -2.460 35.982 38.487 -0.075 0.000 1.083 544 N HN 0.374 nan 8.380 nan 0.000 0.555 545 T N 1.260 115.781 114.554 -0.056 0.000 2.902 545 T HA 0.055 4.403 4.350 -0.004 0.000 0.301 545 T C 0.894 175.544 174.700 -0.084 0.000 1.012 545 T CA 0.301 62.361 62.100 -0.066 0.000 1.151 545 T CB 1.555 70.340 68.868 -0.138 0.000 0.946 545 T HN 0.119 nan 8.240 nan 0.000 0.542 546 K N 3.078 123.434 120.400 -0.074 0.000 2.185 546 K HA 0.554 4.872 4.320 -0.004 0.000 0.269 546 K C -1.254 175.286 176.600 -0.101 0.000 0.987 546 K CA -0.672 55.567 56.287 -0.079 0.000 0.865 546 K CB 0.454 32.922 32.500 -0.053 0.000 1.090 546 K HN 0.385 nan 8.250 nan 0.000 0.450 547 L N 3.100 124.250 121.223 -0.123 0.000 2.388 547 L HA 0.477 4.815 4.340 -0.004 0.000 0.264 547 L C -0.663 176.132 176.870 -0.125 0.000 0.998 547 L CA -0.712 54.050 54.840 -0.130 0.000 0.817 547 L CB 1.862 43.821 42.059 -0.168 0.000 1.338 547 L HN 0.485 nan 8.230 nan 0.000 0.414 548 K N 2.341 122.688 120.400 -0.088 0.000 2.185 548 K HA 0.535 4.853 4.320 -0.004 0.000 0.269 548 K C -0.901 175.661 176.600 -0.063 0.000 0.987 548 K CA -0.686 55.559 56.287 -0.071 0.000 0.865 548 K CB 0.998 33.474 32.500 -0.039 0.000 1.090 548 K HN 0.440 nan 8.250 nan 0.000 0.450 549 I N 4.970 125.497 120.570 -0.071 0.000 2.322 549 I HA 0.052 4.220 4.170 -0.004 0.000 0.292 549 I C 0.992 177.104 176.117 -0.008 0.000 1.060 549 I CA 0.414 61.688 61.300 -0.044 0.000 1.309 549 I CB 0.732 38.698 38.000 -0.056 0.000 1.415 549 I HN 0.847 nan 8.210 nan 0.000 0.492 550 E N 3.673 123.885 120.200 0.021 0.000 2.099 550 E HA 0.040 4.388 4.350 -0.004 0.000 0.191 550 E C 0.235 176.858 176.600 0.038 0.000 0.962 550 E CA 0.548 56.967 56.400 0.030 0.000 0.826 550 E CB 0.493 30.224 29.700 0.051 0.000 0.788 550 E HN 0.728 nan 8.360 nan 0.000 0.461 551 S N -0.097 115.636 115.700 0.056 0.000 2.570 551 S HA 0.593 5.061 4.470 -0.004 0.000 0.270 551 S C -1.090 173.552 174.600 0.070 0.000 1.149 551 S CA -0.944 57.291 58.200 0.058 0.000 0.837 551 S CB 1.446 64.683 63.200 0.063 0.000 1.124 551 S HN 0.026 nan 8.310 nan 0.000 0.465 552 I N 1.146 121.757 120.570 0.068 0.000 2.465 552 I HA 0.565 4.733 4.170 -0.004 0.000 0.291 552 I C -1.063 175.107 176.117 0.089 0.000 1.014 552 I CA -0.712 60.636 61.300 0.080 0.000 1.093 552 I CB 2.200 40.240 38.000 0.067 0.000 1.267 552 I HN 0.582 nan 8.210 nan 0.000 0.431 553 V N 5.579 125.569 119.914 0.126 0.000 2.349 553 V HA 0.427 4.545 4.120 -0.004 0.000 0.284 553 V C -0.185 176.021 176.094 0.187 0.000 1.014 553 V CA -0.855 61.546 62.300 0.168 0.000 0.826 553 V CB 0.973 32.930 31.823 0.223 0.000 1.009 553 V HN 0.623 nan 8.190 nan 0.000 0.431 554 N N 2.301 121.028 118.700 0.046 0.000 2.503 554 N HA 0.238 4.976 4.740 -0.004 0.000 0.267 554 N C 0.468 175.699 175.510 -0.466 0.000 1.214 554 N CA -0.349 52.629 53.050 -0.119 0.000 0.959 554 N CB 1.126 39.553 38.487 -0.100 0.000 1.142 554 N HN 0.920 nan 8.380 nan 0.000 0.455 555 C N -0.693 118.078 119.300 -0.882 0.000 2.702 555 C HA 0.499 4.957 4.460 -0.004 0.000 0.411 555 C C 1.431 176.006 174.990 -0.691 0.000 1.286 555 C CA -0.208 57.880 59.018 -1.551 0.000 1.979 555 C CB -0.867 26.300 27.740 -0.956 0.000 2.728 555 C HN 0.955 nan 8.230 nan 0.000 0.652 556 G N 1.880 110.386 108.800 -0.491 0.000 2.164 556 G HA2 0.190 4.148 3.960 -0.004 0.000 0.212 556 G HA3 0.190 4.148 3.960 -0.004 0.000 0.212 556 G C -0.148 174.727 174.900 -0.043 0.000 1.031 556 G CA 0.497 45.505 45.100 -0.153 0.000 0.730 556 G HN 2.332 nan 8.290 nan 0.000 0.501 557 S N -2.051 113.675 115.700 0.044 0.000 2.651 557 S HA 0.690 5.158 4.470 -0.004 0.000 0.279 557 S C 0.626 175.310 174.600 0.140 0.000 1.148 557 S CA 0.250 58.499 58.200 0.082 0.000 0.837 557 S CB 2.033 65.276 63.200 0.072 0.000 1.138 557 S HN 0.392 nan 8.310 nan 0.000 0.478 558 Q N 0.883 120.738 119.800 0.092 0.000 2.124 558 Q HA -0.077 4.260 4.340 -0.004 0.000 0.202 558 Q C 1.416 177.467 176.000 0.086 0.000 0.977 558 Q CA 2.448 58.299 55.803 0.080 0.000 0.850 558 Q CB -0.690 28.077 28.738 0.048 0.000 0.901 558 Q HN 0.873 nan 8.270 nan 0.000 0.429 559 D N -0.900 119.556 120.400 0.093 0.000 2.116 559 D HA -0.213 4.425 4.640 -0.004 0.000 0.193 559 D C 1.594 177.969 176.300 0.125 0.000 0.998 559 D CA 1.396 55.452 54.000 0.092 0.000 0.836 559 D CB -0.442 40.412 40.800 0.089 0.000 0.951 559 D HN 0.361 nan 8.370 nan 0.000 0.449 560 F N 0.918 120.877 119.950 0.014 0.000 2.102 560 F HA -0.109 4.416 4.527 -0.003 0.000 0.298 560 F C 2.188 177.993 175.800 0.009 0.000 1.105 560 F CA 2.062 60.070 58.000 0.014 0.000 1.239 560 F CB -0.649 38.358 39.000 0.012 0.000 0.991 560 F HN 0.025 nan 8.300 nan 0.000 0.474 561 A N -0.809 122.068 122.820 0.095 0.000 1.908 561 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 561 A C 2.368 179.883 177.584 -0.116 0.000 1.181 561 A CA 2.053 54.065 52.037 -0.041 0.000 0.627 561 A CB -1.473 17.566 19.000 0.065 0.000 0.818 561 A HN 0.492 nan 8.150 nan 0.000 0.445 562 S N -0.968 114.700 115.700 -0.054 0.000 2.355 562 S HA -0.194 4.274 4.470 -0.004 0.000 0.222 562 S C 2.196 176.748 174.600 -0.080 0.000 1.031 562 S CA 1.536 59.707 58.200 -0.048 0.000 0.993 562 S CB -0.383 62.811 63.200 -0.010 0.000 0.859 562 S HN 0.664 nan 8.310 nan 0.000 0.453 563 Q N -0.035 119.710 119.800 -0.091 0.000 2.084 563 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 563 Q C 2.205 178.103 176.000 -0.170 0.000 0.978 563 Q CA 1.425 57.173 55.803 -0.092 0.000 0.844 563 Q CB -0.353 28.355 28.738 -0.050 0.000 0.898 563 Q HN 0.445 nan 8.270 nan 0.000 0.426 564 L N 0.976 122.001 121.223 -0.330 0.000 2.083 564 L HA -0.166 4.171 4.340 -0.004 0.000 0.209 564 L C 2.391 179.124 176.870 -0.228 0.000 1.083 564 L CA 2.158 56.779 54.840 -0.366 0.000 0.752 564 L CB -0.639 41.044 42.059 -0.627 0.000 0.899 564 L HN 0.207 nan 8.230 nan 0.000 0.433 565 S N -1.577 114.017 115.700 -0.178 0.000 2.474 565 S HA -0.151 4.317 4.470 -0.004 0.000 0.235 565 S C 1.723 176.263 174.600 -0.100 0.000 0.997 565 S CA 0.841 58.968 58.200 -0.123 0.000 0.949 565 S CB -0.489 62.658 63.200 -0.087 0.000 0.766 565 S HN 0.559 nan 8.310 nan 0.000 0.517 566 K N 0.491 120.837 120.400 -0.091 0.000 2.374 566 K HA 0.353 4.671 4.320 -0.004 0.000 0.196 566 K C -0.170 176.386 176.600 -0.073 0.000 1.023 566 K CA -0.086 56.167 56.287 -0.055 0.000 1.103 566 K CB 0.115 32.606 32.500 -0.015 0.000 0.848 566 K HN 0.407 nan 8.250 nan 0.000 0.528 567 L N 1.097 122.236 121.223 -0.141 0.000 2.360 567 L HA 0.376 4.713 4.340 -0.004 0.000 0.271 567 L C 0.240 176.927 176.870 -0.305 0.000 1.057 567 L CA -0.929 53.752 54.840 -0.264 0.000 0.803 567 L CB 1.082 42.978 42.059 -0.271 0.000 1.207 567 L HN -0.029 nan 8.230 nan 0.000 0.445 568 R N 2.422 122.657 120.500 -0.442 0.000 2.229 568 R HA 0.593 4.930 4.340 -0.004 0.000 0.328 568 R C -1.244 174.834 176.300 -0.369 0.000 1.009 568 R CA -0.426 55.477 56.100 -0.329 0.000 0.864 568 R CB 0.638 30.784 30.300 -0.256 0.000 1.085 568 R HN 0.561 nan 8.270 nan 0.000 0.453 569 L N 2.783 123.834 121.223 -0.287 0.000 2.334 569 L HA 0.392 4.730 4.340 -0.004 0.000 0.272 569 L C 0.323 176.983 176.870 -0.350 0.000 1.020 569 L CA -1.052 53.614 54.840 -0.290 0.000 0.812 569 L CB 1.965 43.891 42.059 -0.222 0.000 1.264 569 L HN 0.776 nan 8.230 nan 0.000 0.439 570 S N -0.999 114.398 115.700 -0.505 0.000 2.558 570 S HA -0.039 4.428 4.470 -0.004 0.000 0.293 570 S C -0.069 174.245 174.600 -0.477 0.000 1.292 570 S CA -0.305 57.434 58.200 -0.768 0.000 1.063 570 S CB 0.686 63.112 63.200 -1.290 0.000 0.831 570 S HN 0.689 nan 8.310 nan 0.000 0.499 571 D N 0.846 121.001 120.400 -0.409 0.000 2.804 571 D HA 0.150 4.788 4.640 -0.004 0.000 0.308 571 D C 0.149 176.336 176.300 -0.188 0.000 1.371 571 D CA -0.480 53.378 54.000 -0.236 0.000 0.823 571 D CB 0.085 40.783 40.800 -0.169 0.000 1.126 571 D HN 0.730 nan 8.370 nan 0.000 0.467 572 D N -0.873 119.388 120.400 -0.233 0.000 2.380 572 D HA 0.040 4.678 4.640 -0.004 0.000 0.254 572 D C 1.354 177.642 176.300 -0.020 0.000 1.288 572 D CA -0.322 53.627 54.000 -0.086 0.000 1.008 572 D CB 0.772 41.583 40.800 0.019 0.000 1.099 572 D HN 0.010 nan 8.370 nan 0.000 0.537 573 A N -0.551 122.288 122.820 0.031 0.000 2.070 573 A HA -0.116 4.202 4.320 -0.004 0.000 0.220 573 A C 1.850 179.449 177.584 0.024 0.000 1.159 573 A CA 2.146 54.197 52.037 0.023 0.000 0.656 573 A CB -0.822 18.198 19.000 0.033 0.000 0.800 573 A HN 0.722 nan 8.150 nan 0.000 0.453 574 T N -3.495 111.085 114.554 0.043 0.000 3.182 574 T HA 0.616 4.964 4.350 -0.004 0.000 0.277 574 T C 0.440 175.158 174.700 0.030 0.000 1.013 574 T CA 0.286 62.410 62.100 0.041 0.000 0.900 574 T CB -0.190 68.716 68.868 0.063 0.000 1.098 574 T HN 0.611 nan 8.240 nan 0.000 0.543 575 A N 1.645 124.464 122.820 -0.002 0.000 2.520 575 A HA 0.466 4.784 4.320 -0.004 0.000 0.245 575 A C 0.051 177.624 177.584 -0.017 0.000 1.072 575 A CA -0.079 51.939 52.037 -0.031 0.000 0.761 575 A CB -0.090 18.857 19.000 -0.088 0.000 1.004 575 A HN 0.464 nan 8.150 nan 0.000 0.499 576 D N 1.735 122.131 120.400 -0.006 0.000 2.365 576 D HA 0.184 4.822 4.640 -0.004 0.000 0.235 576 D C 1.087 177.394 176.300 0.011 0.000 1.368 576 D CA 0.311 54.312 54.000 0.002 0.000 1.001 576 D CB 0.722 41.529 40.800 0.012 0.000 1.364 576 D HN 0.484 nan 8.370 nan 0.000 0.577 577 T N 0.554 115.111 114.554 0.005 0.000 2.977 577 T HA -0.112 4.235 4.350 -0.004 0.000 0.271 577 T C 1.234 175.974 174.700 0.067 0.000 1.105 577 T CA 0.949 63.065 62.100 0.026 0.000 1.116 577 T CB -0.365 68.507 68.868 0.005 0.000 0.878 577 T HN 0.359 nan 8.240 nan 0.000 0.509 578 N N 0.980 119.710 118.700 0.050 0.000 2.453 578 N HA 0.027 4.765 4.740 -0.004 0.000 0.183 578 N C 1.962 177.501 175.510 0.048 0.000 1.041 578 N CA 0.405 53.487 53.050 0.053 0.000 0.900 578 N CB -0.148 38.358 38.487 0.032 0.000 0.961 578 N HN 0.446 nan 8.380 nan 0.000 0.443 579 R N 0.474 121.001 120.500 0.046 0.000 2.280 579 R HA 0.098 4.436 4.340 -0.004 0.000 0.207 579 R C 0.122 176.456 176.300 0.056 0.000 1.043 579 R CA 0.405 56.530 56.100 0.042 0.000 1.006 579 R CB -0.023 30.302 30.300 0.040 0.000 0.885 579 R HN 0.239 nan 8.270 nan 0.000 0.467 580 I N 1.385 122.012 120.570 0.095 0.000 2.471 580 I HA -0.016 4.152 4.170 -0.004 0.000 0.286 580 I C 1.343 177.521 176.117 0.101 0.000 1.079 580 I CA 0.160 61.545 61.300 0.141 0.000 1.398 580 I CB 1.270 39.416 38.000 0.243 0.000 1.403 580 I HN -0.041 nan 8.210 nan 0.000 0.530 581 K N 6.484 126.919 120.400 0.059 0.000 2.308 581 K HA 0.182 4.500 4.320 -0.004 0.000 0.197 581 K C 0.220 176.800 176.600 -0.033 0.000 1.049 581 K CA 0.269 56.540 56.287 -0.026 0.000 0.991 581 K CB 0.518 33.010 32.500 -0.013 0.000 0.836 581 K HN 0.719 nan 8.250 nan 0.000 0.500 582 R N -0.433 120.133 120.500 0.110 0.000 2.664 582 R HA 0.330 4.668 4.340 -0.004 0.000 0.266 582 R C -1.519 174.925 176.300 0.241 0.000 1.046 582 R CA -0.798 55.401 56.100 0.164 0.000 0.885 582 R CB 0.562 30.912 30.300 0.083 0.000 1.254 582 R HN -0.085 nan 8.270 nan 0.000 0.465 583 I N 2.574 123.300 120.570 0.261 0.000 2.412 583 I HA 0.439 4.607 4.170 -0.004 0.000 0.296 583 I C -0.212 175.985 176.117 0.135 0.000 0.987 583 I CA -1.047 60.353 61.300 0.167 0.000 1.180 583 I CB 1.871 39.945 38.000 0.124 0.000 1.340 583 I HN 0.417 nan 8.210 nan 0.000 0.455 584 I N 5.350 125.986 120.570 0.110 0.000 2.382 584 I HA 0.293 4.461 4.170 -0.004 0.000 0.286 584 I C -0.666 175.498 176.117 0.079 0.000 1.002 584 I CA -0.524 60.837 61.300 0.101 0.000 1.135 584 I CB 1.370 39.442 38.000 0.120 0.000 1.288 584 I HN 0.561 nan 8.210 nan 0.000 0.448 585 N N 7.848 126.600 118.700 0.086 0.000 2.419 585 N HA 0.582 5.320 4.740 -0.004 0.000 0.264 585 N C -0.797 174.769 175.510 0.092 0.000 1.031 585 N CA -0.264 52.847 53.050 0.103 0.000 0.951 585 N CB 1.101 39.696 38.487 0.180 0.000 1.101 585 N HN 0.444 nan 8.380 nan 0.000 0.488 586 M N 1.097 120.733 119.600 0.061 0.000 2.727 586 M HA 0.507 4.985 4.480 -0.004 0.000 0.300 586 M C -0.577 175.765 176.300 0.071 0.000 1.246 586 M CA -0.824 54.492 55.300 0.027 0.000 0.835 586 M CB 2.794 35.370 32.600 -0.041 0.000 1.755 586 M HN 0.342 nan 8.290 nan 0.000 0.473 587 R N 0.688 121.204 120.500 0.027 0.000 2.533 587 R HA 0.595 4.933 4.340 -0.004 0.000 0.288 587 R C -1.854 174.426 176.300 -0.032 0.000 1.039 587 R CA -0.538 55.587 56.100 0.042 0.000 0.909 587 R CB 1.949 32.286 30.300 0.063 0.000 1.195 587 R HN 0.594 nan 8.270 nan 0.000 0.438 588 V N 6.120 126.000 119.914 -0.058 0.000 2.521 588 V HA 0.141 4.259 4.120 -0.004 0.000 0.286 588 V C 0.295 176.378 176.094 -0.018 0.000 1.034 588 V CA -0.055 62.196 62.300 -0.082 0.000 1.045 588 V CB 0.970 32.715 31.823 -0.129 0.000 0.974 588 V HN 0.600 nan 8.190 nan 0.000 0.480 589 L N 6.240 127.449 121.223 -0.022 0.000 2.261 589 L HA 0.375 4.713 4.340 -0.004 0.000 0.289 589 L C 0.662 177.543 176.870 0.019 0.000 1.059 589 L CA 0.032 54.871 54.840 -0.001 0.000 0.816 589 L CB 0.048 42.097 42.059 -0.016 0.000 1.191 589 L HN 0.675 nan 8.230 nan 0.000 0.431 590 N N 0.000 118.726 118.700 0.044 0.000 1.763 590 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 590 N CA 0.000 53.085 53.050 0.058 0.000 0.885 590 N CB 0.000 38.532 38.487 0.075 0.000 1.341 590 N HN 0.000 nan 8.380 nan 0.000 0.667