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 2hl8_1_A DATA FIRST_RESID 401 DATA SEQUENCE GSLVPELNEK DDDQVQKALA SREXTQLMNR XNIEITVRDF KTLAPRRWLN DATA SEQUENCE DTIIEFFMKY IEKSTPNTVA FNSFFYTNLS ERGYQGVRRW MKRKKTQIDK DATA SEQUENCE LDKIFTPINL NQSHWALGII DLKKKTIGYV DSLSNGPNAM SFAILTDLQK DATA SEQUENCE YVMEESKHTI GEDFDLIHLD CPQQPNGYDX GIYVCMNTLY GSADAPLDFD DATA SEQUENCE YKDAIRMRRF IAHLILTDAL K 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 401 G C 0.000 174.881 174.900 -0.032 0.000 0.946 401 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 402 S N -1.695 113.968 115.700 -0.061 0.000 2.714 402 S HA 0.341 4.801 4.470 -0.016 0.000 0.297 402 S C -0.066 174.454 174.600 -0.133 0.000 0.993 402 S CA -0.331 57.829 58.200 -0.068 0.000 0.844 402 S CB 0.738 63.908 63.200 -0.050 0.000 1.043 402 S HN 0.673 nan 8.310 nan 0.000 0.457 403 L N 2.320 123.436 121.223 -0.178 0.000 2.298 403 L HA 0.354 4.684 4.340 -0.016 0.000 0.209 403 L C 0.165 176.896 176.870 -0.231 0.000 1.084 403 L CA 0.559 55.259 54.840 -0.232 0.000 0.816 403 L CB 0.298 42.097 42.059 -0.432 0.000 0.967 403 L HN 0.484 nan 8.230 nan 0.000 0.460 404 V N 2.561 122.345 119.914 -0.217 0.000 2.334 404 V HA 0.235 4.346 4.120 -0.016 0.000 0.267 404 V C -1.881 173.965 176.094 -0.414 0.000 1.040 404 V CA -1.580 60.485 62.300 -0.392 0.000 0.866 404 V CB 0.391 32.095 31.823 -0.199 0.000 1.019 404 V HN 0.052 nan 8.190 nan 0.000 0.468 405 P HA 0.157 nan 4.420 nan 0.000 0.272 405 P C -0.316 176.840 177.300 -0.240 0.000 1.240 405 P CA -0.313 62.572 63.100 -0.358 0.000 0.791 405 P CB 1.239 32.726 31.700 -0.355 0.000 0.978 406 E N 0.564 120.674 120.200 -0.150 0.000 2.249 406 E HA 0.279 4.620 4.350 -0.016 0.000 0.280 406 E C -0.373 176.168 176.600 -0.098 0.000 1.016 406 E CA -0.662 55.678 56.400 -0.101 0.000 0.830 406 E CB 0.487 30.141 29.700 -0.078 0.000 1.081 406 E HN 0.342 nan 8.360 nan 0.000 0.395 407 L N 3.844 125.018 121.223 -0.083 0.000 2.397 407 L HA 0.131 4.461 4.340 -0.016 0.000 0.271 407 L C 0.553 177.372 176.870 -0.084 0.000 1.148 407 L CA -0.666 54.109 54.840 -0.107 0.000 0.825 407 L CB 0.405 42.414 42.059 -0.084 0.000 1.117 407 L HN 0.637 nan 8.230 nan 0.000 0.456 408 N N 0.823 119.467 118.700 -0.094 0.000 2.444 408 N HA -0.054 4.677 4.740 -0.016 0.000 0.255 408 N C 0.531 176.016 175.510 -0.042 0.000 1.255 408 N CA -0.350 52.665 53.050 -0.059 0.000 0.933 408 N CB 0.604 39.061 38.487 -0.050 0.000 1.143 408 N HN 0.458 nan 8.380 nan 0.000 0.453 409 E N 0.204 120.389 120.200 -0.025 0.000 2.097 409 E HA -0.261 4.079 4.350 -0.016 0.000 0.196 409 E C 1.356 177.953 176.600 -0.005 0.000 1.000 409 E CA 1.567 57.959 56.400 -0.013 0.000 0.804 409 E CB -0.146 29.548 29.700 -0.009 0.000 0.740 409 E HN 0.736 nan 8.360 nan 0.000 0.454 410 K N 0.647 121.045 120.400 -0.004 0.000 2.057 410 K HA -0.128 4.182 4.320 -0.016 0.000 0.206 410 K C 1.446 178.057 176.600 0.019 0.000 1.050 410 K CA 1.900 58.191 56.287 0.008 0.000 0.935 410 K CB -0.369 32.137 32.500 0.010 0.000 0.715 410 K HN 0.060 nan 8.250 nan 0.000 0.439 411 D N 0.672 121.074 120.400 0.004 0.000 2.117 411 D HA -0.156 4.475 4.640 -0.016 0.000 0.198 411 D C 1.554 177.877 176.300 0.037 0.000 0.982 411 D CA 1.154 55.166 54.000 0.021 0.000 0.828 411 D CB -0.388 40.334 40.800 -0.130 0.000 0.967 411 D HN 0.384 nan 8.370 nan 0.000 0.464 412 D N 0.404 120.808 120.400 0.007 0.000 2.178 412 D HA -0.160 4.470 4.640 -0.016 0.000 0.202 412 D C 1.432 177.756 176.300 0.040 0.000 0.974 412 D CA 0.767 54.782 54.000 0.024 0.000 0.841 412 D CB 0.188 40.989 40.800 0.003 0.000 0.953 412 D HN 0.097 nan 8.370 nan 0.000 0.478 413 D N 0.242 120.661 120.400 0.031 0.000 2.117 413 D HA -0.184 4.446 4.640 -0.016 0.000 0.198 413 D C 2.136 178.461 176.300 0.041 0.000 0.982 413 D CA 1.018 55.036 54.000 0.031 0.000 0.828 413 D CB -0.116 40.696 40.800 0.019 0.000 0.967 413 D HN 0.191 nan 8.370 nan 0.000 0.464 414 Q N -0.065 119.764 119.800 0.048 0.000 2.135 414 Q HA -0.163 4.167 4.340 -0.016 0.000 0.204 414 Q C 2.006 178.047 176.000 0.069 0.000 0.981 414 Q CA 1.426 57.256 55.803 0.045 0.000 0.856 414 Q CB 0.007 28.777 28.738 0.053 0.000 0.902 414 Q HN 0.246 nan 8.270 nan 0.000 0.425 415 V N 0.823 120.814 119.914 0.127 0.000 2.237 415 V HA -0.286 3.824 4.120 -0.016 0.000 0.245 415 V C 2.389 178.603 176.094 0.200 0.000 1.046 415 V CA 2.151 64.589 62.300 0.230 0.000 1.007 415 V CB -0.771 31.172 31.823 0.199 0.000 0.638 415 V HN 0.401 nan 8.190 nan 0.000 0.445 416 Q N 0.074 119.941 119.800 0.112 0.000 2.096 416 Q HA -0.269 4.061 4.340 -0.016 0.000 0.208 416 Q C 2.126 178.167 176.000 0.068 0.000 0.993 416 Q CA 2.072 57.922 55.803 0.079 0.000 0.862 416 Q CB -0.379 28.387 28.738 0.047 0.000 0.915 416 Q HN 0.448 nan 8.270 nan 0.000 0.416 417 K N -0.170 120.258 120.400 0.047 0.000 1.988 417 K HA -0.170 4.140 4.320 -0.016 0.000 0.221 417 K C 1.880 178.489 176.600 0.014 0.000 1.053 417 K CA 1.885 58.184 56.287 0.020 0.000 0.959 417 K CB -1.118 31.381 32.500 -0.002 0.000 0.728 417 K HN 0.311 nan 8.250 nan 0.000 0.447 418 A N 0.519 123.334 122.820 -0.008 0.000 1.917 418 A HA -0.183 4.128 4.320 -0.016 0.000 0.219 418 A C 2.320 179.942 177.584 0.062 0.000 1.182 418 A CA 1.805 53.786 52.037 -0.094 0.000 0.633 418 A CB -0.799 17.960 19.000 -0.401 0.000 0.819 418 A HN 0.276 nan 8.150 nan 0.000 0.448 419 L N -1.141 120.212 121.223 0.215 0.000 2.046 419 L HA -0.193 4.137 4.340 -0.016 0.000 0.208 419 L C 2.901 179.832 176.870 0.101 0.000 1.077 419 L CA 1.150 56.114 54.840 0.207 0.000 0.747 419 L CB -0.389 41.768 42.059 0.164 0.000 0.896 419 L HN 0.454 nan 8.230 nan 0.000 0.432 420 A N -1.185 121.674 122.820 0.066 0.000 2.208 420 A HA -0.010 4.300 4.320 -0.016 0.000 0.209 420 A C 1.383 178.982 177.584 0.025 0.000 1.161 420 A CA 0.353 52.414 52.037 0.039 0.000 0.782 420 A CB -0.234 18.784 19.000 0.029 0.000 0.816 420 A HN 0.335 nan 8.150 nan 0.000 0.477 421 S N -0.862 114.848 115.700 0.018 0.000 2.576 421 S HA 0.416 4.877 4.470 -0.016 0.000 0.276 421 S C 1.263 175.865 174.600 0.004 0.000 1.339 421 S CA 0.422 58.621 58.200 -0.003 0.000 1.039 421 S CB 0.979 64.159 63.200 -0.033 0.000 0.902 421 S HN 0.723 nan 8.310 nan 0.000 0.516 422 R N 1.651 122.151 120.500 -0.001 0.000 2.317 422 R HA 0.389 4.720 4.340 -0.016 0.000 0.208 422 R C 1.105 177.404 176.300 -0.002 0.000 0.914 422 R CA 1.193 57.295 56.100 0.004 0.000 1.060 422 R CB -1.924 28.378 30.300 0.004 0.000 1.015 422 R HN 1.029 nan 8.270 nan 0.000 0.498 426 Q N 0.783 120.563 119.800 -0.035 0.000 3.115 426 Q HA 0.358 4.688 4.340 -0.016 0.000 0.195 426 Q C -0.278 175.673 176.000 -0.081 0.000 0.832 426 Q CA -0.269 55.507 55.803 -0.046 0.000 1.287 426 Q CB -0.165 28.550 28.738 -0.037 0.000 1.605 426 Q HN 0.285 nan 8.270 nan 0.000 0.620 427 L N 2.150 123.307 121.223 -0.110 0.000 2.354 427 L HA 0.436 4.767 4.340 -0.016 0.000 0.212 427 L C 0.607 177.390 176.870 -0.145 0.000 1.091 427 L CA 0.613 55.346 54.840 -0.178 0.000 0.828 427 L CB 0.436 42.314 42.059 -0.302 0.000 0.973 427 L HN 0.612 nan 8.230 nan 0.000 0.461 428 M N -0.870 118.670 119.600 -0.100 0.000 2.413 428 M HA 0.236 4.707 4.480 -0.016 0.000 0.287 428 M C -1.822 174.458 176.300 -0.033 0.000 1.186 428 M CA -0.366 54.890 55.300 -0.074 0.000 0.927 428 M CB 2.567 35.106 32.600 -0.101 0.000 1.715 428 M HN -0.128 nan 8.290 nan 0.000 0.478 429 N N 2.827 121.518 118.700 -0.016 0.000 2.710 429 N HA 0.376 5.106 4.740 -0.016 0.000 0.244 429 N C -1.551 173.966 175.510 0.011 0.000 1.321 429 N CA -0.331 52.719 53.050 0.001 0.000 0.758 429 N CB 1.112 39.596 38.487 -0.006 0.000 1.284 429 N HN 0.692 nan 8.380 nan 0.000 0.530 433 I N 0.812 121.411 120.570 0.048 0.000 2.439 433 I HA 0.289 4.450 4.170 -0.016 0.000 0.285 433 I C -0.403 175.749 176.117 0.059 0.000 1.021 433 I CA -0.653 60.692 61.300 0.076 0.000 1.091 433 I CB 1.929 40.015 38.000 0.143 0.000 1.242 433 I HN 0.152 nan 8.210 nan 0.000 0.439 434 E N 7.990 128.217 120.200 0.045 0.000 2.113 434 E HA 0.550 4.891 4.350 -0.016 0.000 0.273 434 E C -1.328 175.290 176.600 0.030 0.000 0.924 434 E CA -0.502 55.914 56.400 0.026 0.000 0.764 434 E CB 1.236 30.946 29.700 0.018 0.000 1.104 434 E HN 0.537 nan 8.360 nan 0.000 0.406 435 I N 4.355 124.928 120.570 0.005 0.000 2.377 435 I HA 0.278 4.439 4.170 -0.016 0.000 0.293 435 I C 0.319 176.431 176.117 -0.007 0.000 0.987 435 I CA -0.630 60.674 61.300 0.007 0.000 1.185 435 I CB 1.910 39.893 38.000 -0.028 0.000 1.341 435 I HN 0.604 nan 8.210 nan 0.000 0.455 436 T N 1.589 116.158 114.554 0.025 0.000 2.949 436 T HA 0.355 4.696 4.350 -0.016 0.000 0.287 436 T C 1.115 175.842 174.700 0.045 0.000 1.034 436 T CA -0.799 61.308 62.100 0.011 0.000 1.018 436 T CB 1.815 70.698 68.868 0.024 0.000 1.135 436 T HN 0.208 nan 8.240 nan 0.000 0.532 437 V N 0.707 120.629 119.914 0.014 0.000 2.380 437 V HA -0.182 3.928 4.120 -0.016 0.000 0.251 437 V C 2.948 179.121 176.094 0.131 0.000 1.063 437 V CA 2.304 64.641 62.300 0.062 0.000 1.055 437 V CB -1.146 30.686 31.823 0.014 0.000 0.657 437 V HN 0.924 nan 8.190 nan 0.000 0.455 438 R N 0.265 120.819 120.500 0.090 0.000 2.097 438 R HA -0.200 4.131 4.340 -0.016 0.000 0.236 438 R C 2.170 178.539 176.300 0.115 0.000 1.135 438 R CA 2.345 58.501 56.100 0.093 0.000 0.934 438 R CB -0.474 29.872 30.300 0.077 0.000 0.846 438 R HN 0.546 nan 8.270 nan 0.000 0.431 439 D N -0.285 120.185 120.400 0.117 0.000 2.092 439 D HA -0.204 4.426 4.640 -0.016 0.000 0.193 439 D C 1.735 178.108 176.300 0.122 0.000 0.994 439 D CA 1.255 55.326 54.000 0.118 0.000 0.828 439 D CB -0.436 40.428 40.800 0.106 0.000 0.963 439 D HN 0.172 nan 8.370 nan 0.000 0.450 440 F N 2.093 122.024 119.950 -0.032 0.000 2.115 440 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 440 F C 2.090 177.871 175.800 -0.031 0.000 1.092 440 F CA 1.429 59.395 58.000 -0.057 0.000 1.245 440 F CB 0.045 39.006 39.000 -0.066 0.000 0.995 440 F HN -0.192 nan 8.300 nan 0.000 0.481 441 K N -0.198 120.283 120.400 0.135 0.000 2.360 441 K HA -0.111 4.199 4.320 -0.016 0.000 0.201 441 K C 1.939 178.536 176.600 -0.004 0.000 1.046 441 K CA 1.502 57.822 56.287 0.056 0.000 0.945 441 K CB -0.914 31.641 32.500 0.092 0.000 0.750 441 K HN 0.493 nan 8.250 nan 0.000 0.464 442 T N -1.339 113.213 114.554 -0.003 0.000 3.035 442 T HA 0.016 4.356 4.350 -0.016 0.000 0.268 442 T C 1.969 176.624 174.700 -0.074 0.000 1.109 442 T CA 0.388 62.492 62.100 0.007 0.000 1.119 442 T CB -0.133 68.763 68.868 0.047 0.000 0.900 442 T HN 0.067 nan 8.240 nan 0.000 0.503 443 L N 0.844 121.955 121.223 -0.186 0.000 2.240 443 L HA 0.287 4.618 4.340 -0.016 0.000 0.211 443 L C 2.000 178.755 176.870 -0.192 0.000 1.106 443 L CA -0.010 54.674 54.840 -0.260 0.000 0.793 443 L CB -0.783 40.979 42.059 -0.495 0.000 0.927 443 L HN 0.338 nan 8.230 nan 0.000 0.446 444 A N 0.651 123.379 122.820 -0.153 0.000 2.547 444 A HA 0.158 4.469 4.320 -0.016 0.000 0.233 444 A C -2.164 175.394 177.584 -0.043 0.000 1.067 444 A CA -0.732 51.256 52.037 -0.081 0.000 0.763 444 A CB -0.647 18.333 19.000 -0.033 0.000 1.007 444 A HN -0.015 nan 8.150 nan 0.000 0.506 445 P HA 0.326 nan 4.420 nan 0.000 0.272 445 P C -0.001 177.273 177.300 -0.043 0.000 1.223 445 P CA -0.156 62.944 63.100 0.000 0.000 0.784 445 P CB 0.392 32.097 31.700 0.010 0.000 0.923 446 R N -1.538 118.931 120.500 -0.052 0.000 3.951 446 R HA -0.193 4.138 4.340 -0.016 0.000 0.352 446 R C 0.064 176.138 176.300 -0.376 0.000 1.178 446 R CA 0.813 56.605 56.100 -0.513 0.000 0.949 446 R CB -1.597 28.372 30.300 -0.551 0.000 1.452 446 R HN 0.562 nan 8.270 nan 0.000 0.540 447 R N -0.230 120.251 120.500 -0.032 0.000 2.732 447 R HA 0.244 4.575 4.340 -0.016 0.000 0.278 447 R C -0.476 175.968 176.300 0.240 0.000 0.976 447 R CA -0.807 55.344 56.100 0.085 0.000 0.963 447 R CB 0.911 31.251 30.300 0.066 0.000 1.150 447 R HN 0.067 nan 8.270 nan 0.000 0.478 448 W N 4.272 125.651 121.300 0.130 0.000 2.485 448 W HA 0.173 4.824 4.660 -0.014 0.000 0.315 448 W C -0.417 176.228 176.519 0.210 0.000 1.304 448 W CA -0.170 57.300 57.345 0.209 0.000 1.345 448 W CB 0.318 29.893 29.460 0.193 0.000 1.368 448 W HN 0.368 nan 8.180 nan 0.000 0.497 449 L N 7.598 128.625 121.223 -0.327 0.000 2.499 449 L HA -0.073 4.258 4.340 -0.016 0.000 0.273 449 L C 0.742 177.233 176.870 -0.631 0.000 1.195 449 L CA 0.056 54.651 54.840 -0.408 0.000 0.882 449 L CB -0.009 41.763 42.059 -0.480 0.000 1.133 449 L HN 0.600 nan 8.230 nan 0.000 0.483 450 N N 1.935 120.504 118.700 -0.219 0.000 2.458 450 N HA 0.076 4.807 4.740 -0.016 0.000 0.271 450 N C 0.380 175.961 175.510 0.119 0.000 1.210 450 N CA -0.650 52.406 53.050 0.010 0.000 0.978 450 N CB 0.581 39.227 38.487 0.265 0.000 1.206 450 N HN 0.393 nan 8.380 nan 0.000 0.536 451 D N -0.150 120.480 120.400 0.384 0.000 2.133 451 D HA -0.164 4.466 4.640 -0.016 0.000 0.192 451 D C 1.170 177.651 176.300 0.301 0.000 1.001 451 D CA 1.988 56.257 54.000 0.449 0.000 0.844 451 D CB -0.505 40.643 40.800 0.580 0.000 0.944 451 D HN 0.684 nan 8.370 nan 0.000 0.447 452 T N 1.243 115.952 114.554 0.258 0.000 2.684 452 T HA -0.142 4.199 4.350 -0.016 0.000 0.267 452 T C 2.005 176.807 174.700 0.171 0.000 1.036 452 T CA 0.663 62.885 62.100 0.203 0.000 1.148 452 T CB -0.121 68.846 68.868 0.165 0.000 0.863 452 T HN 0.033 nan 8.240 nan 0.000 0.436 453 I N 0.532 121.164 120.570 0.103 0.000 2.315 453 I HA -0.023 4.137 4.170 -0.016 0.000 0.248 453 I C 1.991 178.163 176.117 0.092 0.000 1.117 453 I CA 0.305 61.652 61.300 0.078 0.000 1.404 453 I CB -0.839 37.134 38.000 -0.046 0.000 1.071 453 I HN 0.151 nan 8.210 nan 0.000 0.419 454 I N 0.423 120.970 120.570 -0.038 0.000 2.142 454 I HA -0.270 3.890 4.170 -0.016 0.000 0.240 454 I C 2.587 178.755 176.117 0.084 0.000 1.078 454 I CA 1.365 62.611 61.300 -0.089 0.000 1.343 454 I CB -0.767 37.007 38.000 -0.377 0.000 1.046 454 I HN 0.319 nan 8.210 nan 0.000 0.405 455 E N 0.267 120.560 120.200 0.154 0.000 2.086 455 E HA -0.332 4.008 4.350 -0.016 0.000 0.200 455 E C 2.334 179.021 176.600 0.146 0.000 1.012 455 E CA 1.842 58.353 56.400 0.185 0.000 0.812 455 E CB -0.390 29.445 29.700 0.226 0.000 0.743 455 E HN 0.377 nan 8.360 nan 0.000 0.453 456 F N 0.391 120.383 119.950 0.071 0.000 2.043 456 F HA -0.245 4.274 4.527 -0.014 0.000 0.297 456 F C 1.988 177.823 175.800 0.059 0.000 1.121 456 F CA 1.958 59.990 58.000 0.054 0.000 1.199 456 F CB -0.749 38.276 39.000 0.042 0.000 0.968 456 F HN 0.150 nan 8.300 nan 0.000 0.478 457 F N 0.253 120.088 119.950 -0.191 0.000 2.134 457 F HA -0.235 4.280 4.527 -0.019 0.000 0.299 457 F C 2.194 177.872 175.800 -0.203 0.000 1.097 457 F CA 1.658 59.498 58.000 -0.268 0.000 1.264 457 F CB -0.535 38.399 39.000 -0.111 0.000 1.001 457 F HN 0.019 nan 8.300 nan 0.000 0.479 458 M N 0.259 119.775 119.600 -0.140 0.000 2.080 458 M HA -0.204 4.267 4.480 -0.016 0.000 0.260 458 M C 2.171 178.326 176.300 -0.242 0.000 1.068 458 M CA 1.649 56.856 55.300 -0.155 0.000 1.109 458 M CB -1.035 31.572 32.600 0.013 0.000 1.342 458 M HN -0.053 nan 8.290 nan 0.000 0.405 459 K N -1.021 119.243 120.400 -0.227 0.000 2.097 459 K HA -0.169 4.142 4.320 -0.016 0.000 0.205 459 K C 1.989 178.387 176.600 -0.336 0.000 1.050 459 K CA 1.205 57.354 56.287 -0.229 0.000 0.938 459 K CB -0.762 31.646 32.500 -0.153 0.000 0.718 459 K HN 0.368 nan 8.250 nan 0.000 0.442 460 Y N 0.619 120.527 120.300 -0.654 0.000 2.097 460 Y HA -0.230 4.311 4.550 -0.016 0.000 0.282 460 Y C 1.636 177.203 175.900 -0.555 0.000 1.152 460 Y CA 1.759 59.447 58.100 -0.686 0.000 1.136 460 Y CB -0.189 37.681 38.460 -0.983 0.000 0.975 460 Y HN -0.032 nan 8.280 nan 0.000 0.498 461 I N 0.760 120.900 120.570 -0.718 0.000 2.163 461 I HA -0.314 3.847 4.170 -0.016 0.000 0.243 461 I C 2.434 178.291 176.117 -0.434 0.000 1.085 461 I CA 1.887 62.818 61.300 -0.615 0.000 1.347 461 I CB -1.469 36.211 38.000 -0.533 0.000 1.044 461 I HN 0.402 nan 8.210 nan 0.000 0.408 462 E N 1.085 121.086 120.200 -0.332 0.000 2.048 462 E HA -0.275 4.066 4.350 -0.016 0.000 0.202 462 E C 2.177 178.630 176.600 -0.244 0.000 1.021 462 E CA 1.878 58.139 56.400 -0.232 0.000 0.825 462 E CB 0.013 29.599 29.700 -0.190 0.000 0.756 462 E HN 0.382 nan 8.360 nan 0.000 0.454 463 K N -0.317 119.906 120.400 -0.294 0.000 2.283 463 K HA -0.060 4.250 4.320 -0.016 0.000 0.202 463 K C 1.826 178.243 176.600 -0.305 0.000 1.048 463 K CA 1.210 57.340 56.287 -0.262 0.000 0.948 463 K CB 0.089 32.446 32.500 -0.238 0.000 0.742 463 K HN 0.117 nan 8.250 nan 0.000 0.458 464 S N -0.265 115.167 115.700 -0.447 0.000 2.582 464 S HA 0.094 4.554 4.470 -0.016 0.000 0.234 464 S C -0.049 174.384 174.600 -0.278 0.000 0.961 464 S CA -0.621 57.323 58.200 -0.427 0.000 0.953 464 S CB 0.458 63.209 63.200 -0.747 0.000 0.800 464 S HN -0.089 nan 8.310 nan 0.000 0.471 465 T N 4.282 118.706 114.554 -0.216 0.000 3.031 465 T HA 0.461 4.801 4.350 -0.016 0.000 0.305 465 T C -3.154 171.493 174.700 -0.090 0.000 0.985 465 T CA -1.176 60.845 62.100 -0.132 0.000 1.008 465 T CB 2.054 70.858 68.868 -0.106 0.000 1.005 465 T HN 0.080 nan 8.240 nan 0.000 0.444 466 P HA 0.144 nan 4.420 nan 0.000 0.269 466 P C -0.091 177.189 177.300 -0.033 0.000 1.209 466 P CA -0.140 62.931 63.100 -0.049 0.000 0.776 466 P CB 0.367 32.044 31.700 -0.038 0.000 0.876 467 N N -0.994 117.686 118.700 -0.034 0.000 2.727 467 N HA -0.118 4.613 4.740 -0.016 0.000 0.249 467 N C -0.649 174.848 175.510 -0.022 0.000 1.048 467 N CA 1.158 54.193 53.050 -0.025 0.000 0.714 467 N CB -1.913 36.565 38.487 -0.015 0.000 0.959 467 N HN 0.481 nan 8.380 nan 0.000 0.544 468 T N -0.247 114.288 114.554 -0.031 0.000 2.912 468 T HA 0.583 4.924 4.350 -0.016 0.000 0.299 468 T C -0.122 174.540 174.700 -0.063 0.000 1.052 468 T CA -0.479 61.614 62.100 -0.013 0.000 0.996 468 T CB 2.991 71.896 68.868 0.062 0.000 1.070 468 T HN -0.073 nan 8.240 nan 0.000 0.465 469 V N 1.890 121.747 119.914 -0.095 0.000 2.656 469 V HA 0.844 4.954 4.120 -0.016 0.000 0.307 469 V C -0.517 175.465 176.094 -0.186 0.000 1.051 469 V CA -0.837 61.314 62.300 -0.247 0.000 0.893 469 V CB 1.773 33.329 31.823 -0.445 0.000 0.999 469 V HN 1.092 nan 8.190 nan 0.000 0.426 470 A N 4.896 127.601 122.820 -0.192 0.000 2.545 470 A HA 0.752 5.063 4.320 -0.016 0.000 0.300 470 A C -0.765 176.800 177.584 -0.031 0.000 1.252 470 A CA -0.378 51.641 52.037 -0.030 0.000 0.753 470 A CB 0.246 19.239 19.000 -0.012 0.000 1.144 470 A HN 0.629 nan 8.150 nan 0.000 0.457 471 F N 1.975 121.962 119.950 0.062 0.000 2.450 471 F HA 0.206 4.724 4.527 -0.016 0.000 0.339 471 F C 1.402 177.341 175.800 0.231 0.000 1.146 471 F CA -0.031 58.035 58.000 0.111 0.000 1.267 471 F CB 1.041 39.955 39.000 -0.144 0.000 1.178 471 F HN 0.801 nan 8.300 nan 0.000 0.585 472 N N -0.485 118.583 118.700 0.613 0.000 2.347 472 N HA 0.037 4.767 4.740 -0.016 0.000 0.253 472 N C 0.621 176.472 175.510 0.569 0.000 1.274 472 N CA 0.054 53.415 53.050 0.519 0.000 0.941 472 N CB 0.241 39.037 38.487 0.515 0.000 1.200 472 N HN 0.523 nan 8.380 nan 0.000 0.514 473 S N -1.505 114.517 115.700 0.537 0.000 2.481 473 S HA -0.050 4.411 4.470 -0.016 0.000 0.231 473 S C 1.236 176.036 174.600 0.334 0.000 0.996 473 S CA 0.281 58.754 58.200 0.455 0.000 0.942 473 S CB -0.800 62.713 63.200 0.522 0.000 0.768 473 S HN 0.489 nan 8.310 nan 0.000 0.520 474 F N 1.032 121.188 119.950 0.344 0.000 2.558 474 F HA 0.214 4.731 4.527 -0.016 0.000 0.298 474 F C 1.803 177.604 175.800 0.001 0.000 1.119 474 F CA -0.174 57.974 58.000 0.248 0.000 1.451 474 F CB -0.659 38.555 39.000 0.355 0.000 1.091 474 F HN 0.243 nan 8.300 nan 0.000 0.563 475 F N 0.138 120.020 119.950 -0.113 0.000 2.043 475 F HA -0.342 4.176 4.527 -0.016 0.000 0.297 475 F C 2.476 177.937 175.800 -0.564 0.000 1.121 475 F CA 1.865 59.335 58.000 -0.884 0.000 1.199 475 F CB -1.048 37.484 39.000 -0.780 0.000 0.968 475 F HN 0.069 nan 8.300 nan 0.000 0.478 476 Y N 0.957 121.020 120.300 -0.395 0.000 2.242 476 Y HA -0.139 4.401 4.550 -0.016 0.000 0.291 476 Y C 2.453 178.154 175.900 -0.332 0.000 1.137 476 Y CA 2.123 59.985 58.100 -0.397 0.000 1.181 476 Y CB -0.832 37.596 38.460 -0.053 0.000 0.989 476 Y HN 0.114 nan 8.280 nan 0.000 0.527 477 T N 0.658 115.063 114.554 -0.249 0.000 2.708 477 T HA -0.197 4.143 4.350 -0.016 0.000 0.266 477 T C 1.678 176.184 174.700 -0.324 0.000 1.037 477 T CA 1.627 63.591 62.100 -0.227 0.000 1.146 477 T CB -0.316 68.485 68.868 -0.112 0.000 0.865 477 T HN 0.438 nan 8.240 nan 0.000 0.435 478 N N 1.134 119.622 118.700 -0.352 0.000 2.142 478 N HA -0.044 4.687 4.740 -0.016 0.000 0.186 478 N C 1.906 177.119 175.510 -0.495 0.000 1.023 478 N CA 0.828 53.665 53.050 -0.356 0.000 0.852 478 N CB -0.453 37.824 38.487 -0.350 0.000 0.998 478 N HN 0.198 nan 8.380 nan 0.000 0.424 479 L N 1.225 121.984 121.223 -0.773 0.000 2.012 479 L HA -0.127 4.203 4.340 -0.016 0.000 0.210 479 L C 2.509 179.047 176.870 -0.552 0.000 1.073 479 L CA 1.675 56.079 54.840 -0.727 0.000 0.748 479 L CB -1.124 40.312 42.059 -1.038 0.000 0.891 479 L HN 0.020 nan 8.230 nan 0.000 0.431 480 S N -0.873 114.389 115.700 -0.731 0.000 2.348 480 S HA -0.210 4.251 4.470 -0.016 0.000 0.221 480 S C 1.878 176.315 174.600 -0.272 0.000 1.033 480 S CA 1.727 59.612 58.200 -0.525 0.000 1.010 480 S CB -0.303 62.531 63.200 -0.611 0.000 0.891 480 S HN 0.677 nan 8.310 nan 0.000 0.442 481 E N -0.220 119.833 120.200 -0.245 0.000 2.170 481 E HA 0.065 4.405 4.350 -0.016 0.000 0.191 481 E C 1.924 178.451 176.600 -0.122 0.000 0.981 481 E CA 0.559 56.873 56.400 -0.144 0.000 0.830 481 E CB 0.099 29.731 29.700 -0.114 0.000 0.775 481 E HN 0.428 nan 8.360 nan 0.000 0.470 482 R N -0.106 120.301 120.500 -0.155 0.000 2.476 482 R HA 0.220 4.550 4.340 -0.016 0.000 0.276 482 R C 0.473 176.708 176.300 -0.109 0.000 0.941 482 R CA 0.256 56.287 56.100 -0.115 0.000 1.088 482 R CB 1.464 31.698 30.300 -0.109 0.000 1.216 482 R HN 0.111 nan 8.270 nan 0.000 0.533 483 G N 1.135 109.856 108.800 -0.132 0.000 2.796 483 G HA2 -0.416 3.534 3.960 -0.016 0.000 0.226 483 G HA3 -0.416 3.534 3.960 -0.016 0.000 0.226 483 G C 0.202 175.065 174.900 -0.061 0.000 1.381 483 G CA 0.208 45.267 45.100 -0.068 0.000 0.867 483 G HN 0.265 nan 8.290 nan 0.000 0.552 484 Y N 0.553 120.822 120.300 -0.053 0.000 2.151 484 Y HA -0.212 4.329 4.550 -0.016 0.000 0.284 484 Y C 3.069 178.973 175.900 0.007 0.000 1.166 484 Y CA 3.064 61.167 58.100 0.006 0.000 1.163 484 Y CB -0.175 38.301 38.460 0.026 0.000 0.974 484 Y HN 0.482 nan 8.280 nan 0.000 0.511 485 Q N -0.157 119.562 119.800 -0.135 0.000 2.181 485 Q HA -0.112 4.219 4.340 -0.016 0.000 0.205 485 Q C 2.445 178.339 176.000 -0.176 0.000 0.980 485 Q CA 1.371 57.073 55.803 -0.169 0.000 0.862 485 Q CB -1.193 27.529 28.738 -0.026 0.000 0.905 485 Q HN 0.645 nan 8.270 nan 0.000 0.429 486 G N 0.226 108.924 108.800 -0.171 0.000 2.744 486 G HA2 0.046 3.997 3.960 -0.016 0.000 0.211 486 G HA3 0.046 3.997 3.960 -0.016 0.000 0.211 486 G C 1.057 175.838 174.900 -0.198 0.000 1.143 486 G CA 0.914 45.924 45.100 -0.150 0.000 0.788 486 G HN 0.343 nan 8.290 nan 0.000 0.534 487 V N -2.153 117.572 119.914 -0.315 0.000 3.261 487 V HA 0.305 4.416 4.120 -0.016 0.000 0.330 487 V C 1.758 177.792 176.094 -0.100 0.000 1.461 487 V CA 0.250 62.338 62.300 -0.353 0.000 1.127 487 V CB -0.107 31.241 31.823 -0.792 0.000 1.044 487 V HN 0.359 nan 8.190 nan 0.000 0.499 488 R N 0.805 121.121 120.500 -0.306 0.000 2.241 488 R HA 0.109 4.440 4.340 -0.016 0.000 0.224 488 R C 1.824 178.163 176.300 0.065 0.000 1.101 488 R CA 1.260 57.120 56.100 -0.399 0.000 0.995 488 R CB -0.326 29.650 30.300 -0.541 0.000 0.870 488 R HN 0.447 nan 8.270 nan 0.000 0.463 489 R N -0.748 119.867 120.500 0.191 0.000 2.312 489 R HA 0.040 4.370 4.340 -0.016 0.000 0.205 489 R C 0.970 177.445 176.300 0.292 0.000 0.904 489 R CA 0.193 56.416 56.100 0.205 0.000 1.052 489 R CB 0.016 30.390 30.300 0.123 0.000 1.014 489 R HN 0.233 nan 8.270 nan 0.000 0.503 490 W N 1.258 122.639 121.300 0.135 0.000 2.338 490 W HA -0.161 4.489 4.660 -0.015 0.000 0.304 490 W C 2.219 178.950 176.519 0.354 0.000 1.212 490 W CA 1.117 58.582 57.345 0.201 0.000 1.264 490 W CB -0.390 29.114 29.460 0.073 0.000 1.142 490 W HN 0.011 nan 8.180 nan 0.000 0.512 491 M N 0.932 120.910 119.600 0.630 0.000 2.086 491 M HA -0.191 4.279 4.480 -0.016 0.000 0.261 491 M C 1.931 178.388 176.300 0.262 0.000 1.067 491 M CA 1.847 57.435 55.300 0.481 0.000 1.116 491 M CB -0.650 32.217 32.600 0.445 0.000 1.348 491 M HN -0.252 nan 8.290 nan 0.000 0.407 492 K N -0.052 120.477 120.400 0.215 0.000 2.074 492 K HA -0.160 4.150 4.320 -0.016 0.000 0.209 492 K C 1.952 178.606 176.600 0.091 0.000 1.048 492 K CA 1.496 57.859 56.287 0.127 0.000 0.926 492 K CB -0.575 31.991 32.500 0.110 0.000 0.713 492 K HN 0.496 nan 8.250 nan 0.000 0.444 493 R N 0.997 121.553 120.500 0.094 0.000 2.200 493 R HA -0.059 4.271 4.340 -0.016 0.000 0.234 493 R C 1.578 177.901 176.300 0.037 0.000 1.127 493 R CA 0.673 56.795 56.100 0.037 0.000 0.989 493 R CB -0.093 30.192 30.300 -0.026 0.000 0.869 493 R HN 0.070 nan 8.270 nan 0.000 0.459 494 K N 0.892 121.337 120.400 0.075 0.000 2.487 494 K HA 0.030 4.340 4.320 -0.016 0.000 0.192 494 K C 0.222 176.828 176.600 0.011 0.000 1.027 494 K CA 0.045 56.350 56.287 0.031 0.000 1.054 494 K CB 0.249 32.759 32.500 0.016 0.000 0.824 494 K HN -0.017 nan 8.250 nan 0.000 0.510 495 K N 0.592 121.006 120.400 0.023 0.000 3.096 495 K HA -0.168 4.142 4.320 -0.016 0.000 0.266 495 K C 0.145 176.752 176.600 0.012 0.000 1.043 495 K CA 0.922 57.217 56.287 0.013 0.000 0.758 495 K CB -2.270 30.229 32.500 -0.002 0.000 1.260 495 K HN 0.425 nan 8.250 nan 0.000 0.481 496 T N -1.478 113.091 114.554 0.026 0.000 2.665 496 T HA 0.513 4.853 4.350 -0.016 0.000 0.303 496 T C -1.549 173.178 174.700 0.045 0.000 1.334 496 T CA -0.641 61.472 62.100 0.023 0.000 1.011 496 T CB 1.494 70.365 68.868 0.005 0.000 1.573 496 T HN 0.198 nan 8.240 nan 0.000 0.492 497 Q N 0.740 120.562 119.800 0.037 0.000 2.413 497 Q HA 0.541 4.871 4.340 -0.016 0.000 0.276 497 Q C 0.927 176.951 176.000 0.041 0.000 1.099 497 Q CA -0.628 55.202 55.803 0.046 0.000 0.814 497 Q CB 2.560 31.317 28.738 0.032 0.000 1.379 497 Q HN 0.658 nan 8.270 nan 0.000 0.436 498 I N 1.646 122.244 120.570 0.047 0.000 2.286 498 I HA -0.254 3.906 4.170 -0.016 0.000 0.248 498 I C 1.435 177.570 176.117 0.030 0.000 1.115 498 I CA 1.669 62.996 61.300 0.044 0.000 1.392 498 I CB 0.156 38.170 38.000 0.024 0.000 1.065 498 I HN 0.837 nan 8.210 nan 0.000 0.418 499 D N 0.177 120.589 120.400 0.020 0.000 2.350 499 D HA -0.230 4.401 4.640 -0.016 0.000 0.216 499 D C 1.478 177.792 176.300 0.022 0.000 0.968 499 D CA 0.791 54.804 54.000 0.022 0.000 0.894 499 D CB -0.134 40.674 40.800 0.014 0.000 0.909 499 D HN 0.269 nan 8.370 nan 0.000 0.520 500 K N -0.249 120.163 120.400 0.019 0.000 2.372 500 K HA 0.349 4.660 4.320 -0.016 0.000 0.200 500 K C 0.131 176.735 176.600 0.007 0.000 1.022 500 K CA -0.074 56.220 56.287 0.012 0.000 1.125 500 K CB 0.551 33.056 32.500 0.009 0.000 0.855 500 K HN 0.166 nan 8.250 nan 0.000 0.524 501 L N 0.002 121.232 121.223 0.012 0.000 2.334 501 L HA 0.318 4.648 4.340 -0.016 0.000 0.272 501 L C 0.451 177.324 176.870 0.006 0.000 1.020 501 L CA -0.697 54.145 54.840 0.003 0.000 0.812 501 L CB 1.568 43.628 42.059 0.001 0.000 1.264 501 L HN -0.047 nan 8.230 nan 0.000 0.439 502 D N 0.373 120.770 120.400 -0.006 0.000 2.269 502 D HA 0.101 4.731 4.640 -0.016 0.000 0.220 502 D C 0.122 176.403 176.300 -0.031 0.000 0.962 502 D CA 1.221 55.214 54.000 -0.010 0.000 0.884 502 D CB 0.507 41.304 40.800 -0.005 0.000 1.023 502 D HN 0.410 nan 8.370 nan 0.000 0.484 503 K N -0.190 120.176 120.400 -0.057 0.000 2.480 503 K HA 0.656 4.967 4.320 -0.016 0.000 0.258 503 K C -0.882 175.607 176.600 -0.184 0.000 0.990 503 K CA -0.665 55.524 56.287 -0.164 0.000 0.857 503 K CB 2.966 35.283 32.500 -0.305 0.000 1.384 503 K HN -0.183 nan 8.250 nan 0.000 0.446 504 I N 1.738 122.131 120.570 -0.295 0.000 2.534 504 I HA 0.366 4.527 4.170 -0.016 0.000 0.288 504 I C -1.260 174.641 176.117 -0.360 0.000 1.077 504 I CA -0.663 60.500 61.300 -0.227 0.000 1.051 504 I CB 1.236 39.206 38.000 -0.049 0.000 1.234 504 I HN 0.377 nan 8.210 nan 0.000 0.425 505 F N 3.079 123.008 119.950 -0.035 0.000 2.443 505 F HA 0.561 5.080 4.527 -0.014 0.000 0.335 505 F C 0.434 176.283 175.800 0.081 0.000 1.104 505 F CA -0.622 57.395 58.000 0.028 0.000 1.013 505 F CB 2.264 41.271 39.000 0.012 0.000 1.136 505 F HN 0.323 nan 8.300 nan 0.000 0.470 506 T N 1.704 116.438 114.554 0.300 0.000 2.963 506 T HA 0.417 4.757 4.350 -0.016 0.000 0.328 506 T C -3.071 171.797 174.700 0.280 0.000 1.048 506 T CA -2.395 59.900 62.100 0.325 0.000 1.033 506 T CB 1.323 70.415 68.868 0.372 0.000 1.010 506 T HN 0.185 nan 8.240 nan 0.000 0.469 507 P HA 0.444 nan 4.420 nan 0.000 0.271 507 P C -0.708 176.786 177.300 0.323 0.000 1.216 507 P CA -0.446 62.804 63.100 0.251 0.000 0.771 507 P CB 0.934 32.747 31.700 0.188 0.000 0.864 508 I N 2.748 123.498 120.570 0.300 0.000 2.478 508 I HA 0.280 4.441 4.170 -0.016 0.000 0.287 508 I C 0.416 176.659 176.117 0.209 0.000 1.042 508 I CA -0.466 60.943 61.300 0.181 0.000 1.067 508 I CB 1.945 39.904 38.000 -0.068 0.000 1.233 508 I HN 0.289 nan 8.210 nan 0.000 0.431 509 N N 7.690 126.422 118.700 0.054 0.000 2.589 509 N HA 0.391 5.122 4.740 -0.016 0.000 0.232 509 N C -1.031 174.390 175.510 -0.148 0.000 1.015 509 N CA -0.529 52.351 53.050 -0.283 0.000 0.931 509 N CB 0.731 38.858 38.487 -0.600 0.000 1.150 509 N HN 0.507 nan 8.380 nan 0.000 0.512 510 L N 3.475 124.639 121.223 -0.099 0.000 2.313 510 L HA 0.182 4.512 4.340 -0.016 0.000 0.282 510 L C 0.531 177.384 176.870 -0.028 0.000 1.092 510 L CA -0.535 54.297 54.840 -0.013 0.000 0.831 510 L CB 0.474 42.578 42.059 0.075 0.000 1.159 510 L HN 0.656 nan 8.230 nan 0.000 0.442 511 N N 2.889 121.567 118.700 -0.037 0.000 2.727 511 N HA -0.320 4.411 4.740 -0.016 0.000 0.249 511 N C 1.003 176.445 175.510 -0.114 0.000 1.048 511 N CA 1.251 54.268 53.050 -0.056 0.000 0.714 511 N CB -0.986 37.483 38.487 -0.029 0.000 0.959 511 N HN 0.862 nan 8.380 nan 0.000 0.544 512 Q N -3.280 116.424 119.800 -0.159 0.000 2.243 512 Q HA -0.387 3.943 4.340 -0.016 0.000 0.208 512 Q C 1.568 177.348 176.000 -0.367 0.000 0.722 512 Q CA 3.457 59.112 55.803 -0.246 0.000 1.420 512 Q CB -2.608 26.000 28.738 -0.216 0.000 1.787 512 Q HN 1.126 nan 8.270 nan 0.000 0.653 513 S N -2.852 112.683 115.700 -0.274 0.000 3.429 513 S HA 0.329 4.789 4.470 -0.016 0.000 0.237 513 S C 0.641 175.269 174.600 0.047 0.000 1.037 513 S CA 0.431 58.462 58.200 -0.281 0.000 0.806 513 S CB -0.127 62.942 63.200 -0.218 0.000 0.882 513 S HN 1.161 nan 8.310 nan 0.000 0.556 514 H N 1.445 120.496 119.070 -0.031 0.000 3.091 514 H HA 0.312 4.859 4.556 -0.016 0.000 0.289 514 H C -1.387 174.005 175.328 0.107 0.000 0.995 514 H CA -0.502 55.595 56.048 0.081 0.000 1.461 514 H CB -0.185 29.614 29.762 0.061 0.000 1.510 514 H HN 0.445 nan 8.280 nan 0.000 0.546 515 W N 4.498 125.781 121.300 -0.029 0.000 2.433 515 W HA 0.616 5.267 4.660 -0.014 0.000 0.315 515 W C -0.386 175.926 176.519 -0.347 0.000 1.087 515 W CA -0.444 56.831 57.345 -0.117 0.000 1.205 515 W CB 1.239 30.695 29.460 -0.008 0.000 1.288 515 W HN 0.783 nan 8.180 nan 0.000 0.504 516 A N 2.479 125.298 122.820 -0.000 0.000 2.524 516 A HA 0.882 5.193 4.320 -0.016 0.000 0.286 516 A C -2.276 175.285 177.584 -0.039 0.000 1.203 516 A CA -0.772 51.181 52.037 -0.139 0.000 0.736 516 A CB 1.741 20.571 19.000 -0.284 0.000 1.322 516 A HN 0.579 nan 8.150 nan 0.000 0.424 517 L N 0.056 121.192 121.223 -0.147 0.000 2.410 517 L HA 0.757 5.088 4.340 -0.016 0.000 0.270 517 L C 0.084 176.927 176.870 -0.046 0.000 0.983 517 L CA 0.104 54.929 54.840 -0.025 0.000 0.822 517 L CB 1.890 43.980 42.059 0.051 0.000 1.285 517 L HN 1.000 nan 8.230 nan 0.000 0.409 518 G N 5.464 114.309 108.800 0.075 0.000 2.372 518 G HA2 0.662 4.612 3.960 -0.016 0.000 0.323 518 G HA3 0.662 4.612 3.960 -0.016 0.000 0.323 518 G C -1.081 173.879 174.900 0.099 0.000 1.152 518 G CA -0.413 44.746 45.100 0.099 0.000 0.906 518 G HN 0.564 nan 8.290 nan 0.000 0.460 519 I N 2.665 123.259 120.570 0.040 0.000 2.410 519 I HA 0.310 4.471 4.170 -0.016 0.000 0.286 519 I C -0.486 175.587 176.117 -0.074 0.000 1.009 519 I CA -0.561 60.673 61.300 -0.110 0.000 1.111 519 I CB 1.997 39.949 38.000 -0.082 0.000 1.262 519 I HN 0.232 nan 8.210 nan 0.000 0.443 520 I N 5.126 125.630 120.570 -0.111 0.000 2.304 520 I HA 0.225 4.385 4.170 -0.016 0.000 0.291 520 I C -0.252 175.827 176.117 -0.064 0.000 1.018 520 I CA -0.140 61.168 61.300 0.013 0.000 1.260 520 I CB 0.939 39.008 38.000 0.116 0.000 1.390 520 I HN 0.513 nan 8.210 nan 0.000 0.475 521 D N 7.404 127.789 120.400 -0.024 0.000 2.472 521 D HA 0.251 4.881 4.640 -0.016 0.000 0.234 521 D C 0.893 177.153 176.300 -0.067 0.000 1.088 521 D CA -0.318 53.639 54.000 -0.072 0.000 0.882 521 D CB 1.245 41.992 40.800 -0.089 0.000 1.037 521 D HN 0.470 nan 8.370 nan 0.000 0.520 522 L N 2.578 123.812 121.223 0.019 0.000 2.131 522 L HA -0.169 4.162 4.340 -0.016 0.000 0.210 522 L C 2.062 178.899 176.870 -0.055 0.000 1.092 522 L CA 0.799 55.682 54.840 0.071 0.000 0.759 522 L CB -0.182 41.950 42.059 0.123 0.000 0.903 522 L HN 0.148 nan 8.230 nan 0.000 0.435 523 K N 0.366 120.727 120.400 -0.065 0.000 2.076 523 K HA -0.081 4.229 4.320 -0.016 0.000 0.204 523 K C 2.032 178.558 176.600 -0.124 0.000 1.051 523 K CA 1.124 57.368 56.287 -0.072 0.000 0.949 523 K CB -0.280 32.195 32.500 -0.042 0.000 0.726 523 K HN 0.028 nan 8.250 nan 0.000 0.443 524 K N 0.942 121.253 120.400 -0.147 0.000 2.366 524 K HA 0.070 4.381 4.320 -0.016 0.000 0.198 524 K C -0.235 176.182 176.600 -0.306 0.000 1.044 524 K CA 0.298 56.486 56.287 -0.165 0.000 0.973 524 K CB 0.044 32.475 32.500 -0.115 0.000 0.767 524 K HN 0.128 nan 8.250 nan 0.000 0.475 525 K N 0.866 120.935 120.400 -0.551 0.000 3.239 525 K HA -0.147 4.163 4.320 -0.016 0.000 0.270 525 K C -0.846 175.240 176.600 -0.857 0.000 1.049 525 K CA 0.916 56.487 56.287 -1.194 0.000 0.769 525 K CB -2.494 29.547 32.500 -0.765 0.000 1.305 525 K HN 0.472 nan 8.250 nan 0.000 0.469 526 T N -2.370 111.877 114.554 -0.513 0.000 2.896 526 T HA 0.792 5.133 4.350 -0.016 0.000 0.297 526 T C -0.187 174.558 174.700 0.076 0.000 1.108 526 T CA -1.065 60.965 62.100 -0.117 0.000 1.004 526 T CB 2.253 71.080 68.868 -0.069 0.000 1.159 526 T HN 0.171 nan 8.240 nan 0.000 0.499 527 I N 1.495 122.150 120.570 0.142 0.000 2.439 527 I HA 0.536 4.697 4.170 -0.016 0.000 0.283 527 I C 0.476 176.652 176.117 0.098 0.000 1.023 527 I CA -0.882 60.508 61.300 0.151 0.000 1.100 527 I CB 1.604 39.722 38.000 0.197 0.000 1.238 527 I HN 0.980 nan 8.210 nan 0.000 0.445 528 G N 4.641 113.486 108.800 0.076 0.000 2.388 528 G HA2 0.457 4.407 3.960 -0.016 0.000 0.330 528 G HA3 0.457 4.407 3.960 -0.016 0.000 0.330 528 G C -1.797 173.158 174.900 0.091 0.000 1.142 528 G CA -0.344 44.800 45.100 0.073 0.000 0.908 528 G HN 0.491 nan 8.290 nan 0.000 0.473 529 Y N 2.496 122.760 120.300 -0.060 0.000 2.331 529 Y HA 0.555 5.096 4.550 -0.015 0.000 0.338 529 Y C -0.707 175.206 175.900 0.022 0.000 0.976 529 Y CA -0.815 57.246 58.100 -0.064 0.000 1.137 529 Y CB 1.725 40.054 38.460 -0.218 0.000 1.172 529 Y HN 0.358 nan 8.280 nan 0.000 0.478 530 V N 6.290 125.871 119.914 -0.556 0.000 2.443 530 V HA 0.366 4.477 4.120 -0.016 0.000 0.293 530 V C -1.055 174.788 176.094 -0.419 0.000 1.021 530 V CA -0.781 61.350 62.300 -0.283 0.000 0.848 530 V CB 1.435 33.225 31.823 -0.055 0.000 0.998 530 V HN 0.735 nan 8.190 nan 0.000 0.424 531 D N 2.614 122.882 120.400 -0.221 0.000 2.757 531 D HA 0.312 4.943 4.640 -0.016 0.000 0.249 531 D C 0.829 177.172 176.300 0.072 0.000 1.168 531 D CA -0.183 53.779 54.000 -0.063 0.000 0.870 531 D CB 2.660 43.527 40.800 0.112 0.000 1.411 531 D HN 0.522 nan 8.370 nan 0.000 0.525 532 S N 2.689 118.451 115.700 0.102 0.000 2.593 532 S HA 0.054 4.514 4.470 -0.016 0.000 0.217 532 S C 0.763 175.334 174.600 -0.048 0.000 0.966 532 S CA -0.118 58.096 58.200 0.023 0.000 0.914 532 S CB 0.260 63.436 63.200 -0.040 0.000 0.776 532 S HN 0.311 nan 8.310 nan 0.000 0.523 533 L N 1.969 123.230 121.223 0.063 0.000 2.861 533 L HA 0.489 4.820 4.340 -0.016 0.000 0.290 533 L C -0.166 176.694 176.870 -0.018 0.000 1.346 533 L CA -0.040 54.778 54.840 -0.037 0.000 0.779 533 L CB 0.833 42.826 42.059 -0.111 0.000 1.143 533 L HN 0.235 nan 8.230 nan 0.000 0.548 534 S N -0.429 115.296 115.700 0.042 0.000 2.489 534 S HA 0.265 4.725 4.470 -0.016 0.000 0.277 534 S C 1.051 175.660 174.600 0.016 0.000 1.230 534 S CA -0.250 58.000 58.200 0.085 0.000 1.053 534 S CB 0.363 63.641 63.200 0.130 0.000 0.955 534 S HN 0.646 nan 8.310 nan 0.000 0.488 535 N N 3.472 122.172 118.700 -0.000 0.000 2.398 535 N HA 0.334 5.064 4.740 -0.016 0.000 0.188 535 N C 0.717 176.207 175.510 -0.034 0.000 1.122 535 N CA 0.047 53.078 53.050 -0.031 0.000 0.866 535 N CB 0.222 38.678 38.487 -0.053 0.000 0.970 535 N HN 0.828 nan 8.380 nan 0.000 0.462 536 G N 1.018 109.808 108.800 -0.016 0.000 2.434 536 G HA2 -0.140 3.811 3.960 -0.016 0.000 0.671 536 G HA3 -0.140 3.811 3.960 -0.016 0.000 0.671 536 G C -2.868 171.939 174.900 -0.154 0.000 1.280 536 G CA -1.313 43.748 45.100 -0.066 0.000 0.975 536 G HN -0.106 nan 8.290 nan 0.000 0.510 537 P HA 0.295 nan 4.420 nan 0.000 0.265 537 P C -0.154 176.827 177.300 -0.532 0.000 1.187 537 P CA 0.399 63.143 63.100 -0.594 0.000 0.766 537 P CB 0.429 31.765 31.700 -0.606 0.000 0.820 538 N N 0.338 118.626 118.700 -0.687 0.000 3.039 538 N HA 0.471 5.201 4.740 -0.016 0.000 0.257 538 N C 0.489 175.564 175.510 -0.724 0.000 1.497 538 N CA -0.638 52.058 53.050 -0.590 0.000 0.861 538 N CB -0.042 38.276 38.487 -0.281 0.000 1.479 538 N HN 0.127 nan 8.380 nan 0.000 0.547 539 A N 0.222 122.812 122.820 -0.383 0.000 1.917 539 A HA -0.167 4.143 4.320 -0.016 0.000 0.219 539 A C 1.936 179.468 177.584 -0.087 0.000 1.182 539 A CA 1.893 53.832 52.037 -0.163 0.000 0.633 539 A CB -0.888 18.080 19.000 -0.053 0.000 0.819 539 A HN 0.689 nan 8.150 nan 0.000 0.448 540 M N -0.085 119.443 119.600 -0.120 0.000 2.156 540 M HA -0.132 4.338 4.480 -0.016 0.000 0.264 540 M C 2.605 178.810 176.300 -0.158 0.000 1.067 540 M CA 1.699 56.953 55.300 -0.077 0.000 1.131 540 M CB -0.302 32.270 32.600 -0.048 0.000 1.368 540 M HN 0.692 nan 8.290 nan 0.000 0.416 541 S N 0.488 115.987 115.700 -0.334 0.000 2.356 541 S HA -0.150 4.311 4.470 -0.016 0.000 0.223 541 S C 1.871 176.395 174.600 -0.127 0.000 1.032 541 S CA 1.124 58.963 58.200 -0.602 0.000 1.005 541 S CB -1.282 61.434 63.200 -0.807 0.000 0.867 541 S HN 0.501 nan 8.310 nan 0.000 0.449 542 F N 2.294 122.197 119.950 -0.078 0.000 2.120 542 F HA -0.181 4.337 4.527 -0.016 0.000 0.300 542 F C 3.105 178.899 175.800 -0.010 0.000 1.095 542 F CA 0.687 58.684 58.000 -0.006 0.000 1.249 542 F CB -0.521 38.493 39.000 0.023 0.000 0.995 542 F HN 0.398 nan 8.300 nan 0.000 0.480 543 A N 0.597 123.529 122.820 0.187 0.000 1.898 543 A HA -0.131 4.180 4.320 -0.016 0.000 0.216 543 A C 2.054 179.734 177.584 0.159 0.000 1.181 543 A CA 1.229 53.352 52.037 0.145 0.000 0.620 543 A CB -0.958 18.117 19.000 0.124 0.000 0.819 543 A HN 0.354 nan 8.150 nan 0.000 0.442 544 I N -0.165 120.465 120.570 0.101 0.000 2.127 544 I HA -0.304 3.856 4.170 -0.016 0.000 0.241 544 I C 2.431 178.629 176.117 0.134 0.000 1.075 544 I CA 1.392 62.736 61.300 0.073 0.000 1.334 544 I CB -0.381 37.544 38.000 -0.124 0.000 1.040 544 I HN 0.304 nan 8.210 nan 0.000 0.405 545 L N -0.107 121.168 121.223 0.088 0.000 2.042 545 L HA -0.234 4.096 4.340 -0.016 0.000 0.210 545 L C 2.629 179.564 176.870 0.108 0.000 1.076 545 L CA 1.711 56.610 54.840 0.098 0.000 0.749 545 L CB -1.010 41.085 42.059 0.061 0.000 0.893 545 L HN 0.310 nan 8.230 nan 0.000 0.432 546 T N -1.181 113.434 114.554 0.102 0.000 2.777 546 T HA -0.165 4.176 4.350 -0.016 0.000 0.266 546 T C 1.474 176.233 174.700 0.098 0.000 1.040 546 T CA 1.397 63.545 62.100 0.080 0.000 1.141 546 T CB -0.217 68.693 68.868 0.070 0.000 0.868 546 T HN 0.298 nan 8.240 nan 0.000 0.444 547 D N 1.082 121.567 120.400 0.141 0.000 2.097 547 D HA 0.010 4.641 4.640 -0.016 0.000 0.195 547 D C 2.186 178.599 176.300 0.188 0.000 0.989 547 D CA 0.719 54.806 54.000 0.145 0.000 0.827 547 D CB -0.371 40.538 40.800 0.183 0.000 0.966 547 D HN 0.290 nan 8.370 nan 0.000 0.456 548 L N 0.528 121.894 121.223 0.238 0.000 2.046 548 L HA -0.191 4.140 4.340 -0.016 0.000 0.208 548 L C 2.661 179.665 176.870 0.223 0.000 1.077 548 L CA 1.077 56.085 54.840 0.279 0.000 0.747 548 L CB -0.409 41.805 42.059 0.259 0.000 0.896 548 L HN 0.071 nan 8.230 nan 0.000 0.432 549 Q N 0.477 120.352 119.800 0.126 0.000 2.061 549 Q HA -0.263 4.068 4.340 -0.016 0.000 0.204 549 Q C 2.222 178.206 176.000 -0.027 0.000 0.984 549 Q CA 1.760 57.575 55.803 0.020 0.000 0.846 549 Q CB 0.072 28.817 28.738 0.010 0.000 0.902 549 Q HN 0.388 nan 8.270 nan 0.000 0.421 550 K N -0.458 119.956 120.400 0.023 0.000 2.074 550 K HA -0.232 4.079 4.320 -0.016 0.000 0.209 550 K C 2.078 178.656 176.600 -0.036 0.000 1.048 550 K CA 1.629 57.911 56.287 -0.009 0.000 0.926 550 K CB -0.426 32.095 32.500 0.034 0.000 0.713 550 K HN 0.322 nan 8.250 nan 0.000 0.444 551 Y N 1.767 122.058 120.300 -0.015 0.000 2.097 551 Y HA -0.276 4.265 4.550 -0.016 0.000 0.282 551 Y C 2.041 177.908 175.900 -0.055 0.000 1.152 551 Y CA 1.258 59.391 58.100 0.055 0.000 1.136 551 Y CB -0.474 38.113 38.460 0.212 0.000 0.975 551 Y HN -0.240 nan 8.280 nan 0.000 0.498 552 V N 0.822 120.655 119.914 -0.136 0.000 2.287 552 V HA -0.406 3.704 4.120 -0.016 0.000 0.248 552 V C 2.454 178.281 176.094 -0.445 0.000 1.053 552 V CA 2.475 64.599 62.300 -0.292 0.000 1.027 552 V CB -0.736 30.918 31.823 -0.282 0.000 0.646 552 V HN 0.496 nan 8.190 nan 0.000 0.447 553 M N -1.030 118.306 119.600 -0.441 0.000 2.117 553 M HA -0.154 4.316 4.480 -0.016 0.000 0.262 553 M C 2.302 178.048 176.300 -0.923 0.000 1.065 553 M CA 1.645 56.607 55.300 -0.564 0.000 1.114 553 M CB -0.474 31.894 32.600 -0.386 0.000 1.361 553 M HN 0.326 nan 8.290 nan 0.000 0.408 554 E N 0.296 119.983 120.200 -0.856 0.000 2.016 554 E HA -0.170 4.171 4.350 -0.016 0.000 0.190 554 E C 1.845 177.880 176.600 -0.942 0.000 0.985 554 E CA 1.148 56.917 56.400 -1.051 0.000 0.802 554 E CB -0.440 28.360 29.700 -1.500 0.000 0.762 554 E HN 0.323 nan 8.360 nan 0.000 0.448 555 E N 1.173 120.815 120.200 -0.932 0.000 2.169 555 E HA -0.166 4.175 4.350 -0.016 0.000 0.202 555 E C 1.746 178.173 176.600 -0.289 0.000 1.016 555 E CA 1.690 57.810 56.400 -0.467 0.000 0.817 555 E CB -0.279 29.079 29.700 -0.570 0.000 0.736 555 E HN 0.155 nan 8.360 nan 0.000 0.462 556 S N -0.570 114.925 115.700 -0.341 0.000 2.671 556 S HA 0.077 4.538 4.470 -0.016 0.000 0.220 556 S C 0.385 174.880 174.600 -0.173 0.000 0.951 556 S CA 0.272 58.346 58.200 -0.211 0.000 0.932 556 S CB -0.320 62.758 63.200 -0.204 0.000 0.777 556 S HN 0.299 nan 8.310 nan 0.000 0.508 557 K N 0.573 120.848 120.400 -0.207 0.000 3.035 557 K HA -0.222 4.088 4.320 -0.016 0.000 0.262 557 K C -0.580 176.040 176.600 0.035 0.000 1.024 557 K CA 0.803 57.057 56.287 -0.054 0.000 0.748 557 K CB -2.450 30.051 32.500 0.002 0.000 1.247 557 K HN 0.765 nan 8.250 nan 0.000 0.482 558 H N -2.684 116.303 119.070 -0.138 0.000 2.819 558 H HA -0.168 4.379 4.556 -0.015 0.000 0.315 558 H C 1.180 176.459 175.328 -0.082 0.000 1.242 558 H CA 1.300 57.278 56.048 -0.116 0.000 1.157 558 H CB -1.967 27.737 29.762 -0.097 0.000 1.451 558 H HN 0.628 nan 8.280 nan 0.000 0.430 559 T N -2.570 111.958 114.554 -0.044 0.000 3.023 559 T HA 0.348 4.688 4.350 -0.016 0.000 0.249 559 T C 0.973 175.656 174.700 -0.028 0.000 1.050 559 T CA 0.560 62.648 62.100 -0.019 0.000 1.088 559 T CB 0.814 69.673 68.868 -0.015 0.000 0.946 559 T HN 0.559 nan 8.240 nan 0.000 0.480 560 I N -4.226 116.290 120.570 -0.090 0.000 3.095 560 I HA 0.796 4.956 4.170 -0.016 0.000 0.310 560 I C 0.919 176.841 176.117 -0.324 0.000 1.196 560 I CA -0.768 60.475 61.300 -0.095 0.000 0.985 560 I CB 1.631 39.631 38.000 0.000 0.000 1.250 560 I HN 0.229 nan 8.210 nan 0.000 0.446 561 G N 2.153 110.609 108.800 -0.574 0.000 2.284 561 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.216 561 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.216 561 G C 0.906 175.528 174.900 -0.463 0.000 1.009 561 G CA 0.376 44.802 45.100 -1.123 0.000 0.625 561 G HN 1.018 nan 8.290 nan 0.000 0.501 562 E N 1.945 122.036 120.200 -0.181 0.000 2.333 562 E HA -0.089 4.252 4.350 -0.016 0.000 0.198 562 E C 1.226 177.850 176.600 0.040 0.000 1.007 562 E CA 1.811 58.182 56.400 -0.048 0.000 0.845 562 E CB -0.329 29.362 29.700 -0.015 0.000 0.766 562 E HN 0.636 nan 8.360 nan 0.000 0.507 563 D N -0.446 120.033 120.400 0.132 0.000 2.462 563 D HA 0.046 4.677 4.640 -0.016 0.000 0.221 563 D C -0.234 176.233 176.300 0.279 0.000 1.173 563 D CA -0.652 53.454 54.000 0.176 0.000 0.831 563 D CB -0.662 40.224 40.800 0.144 0.000 1.001 563 D HN -0.113 nan 8.370 nan 0.000 0.499 564 F N 1.805 121.759 119.950 0.006 0.000 2.459 564 F HA 0.191 4.708 4.527 -0.016 0.000 0.346 564 F C 1.260 177.069 175.800 0.014 0.000 1.128 564 F CA -1.122 56.884 58.000 0.011 0.000 1.268 564 F CB 0.394 39.403 39.000 0.014 0.000 1.161 564 F HN -0.160 nan 8.300 nan 0.000 0.583 565 D N 3.631 124.095 120.400 0.106 0.000 2.343 565 D HA 0.151 4.782 4.640 -0.016 0.000 0.255 565 D C -0.416 175.944 176.300 0.099 0.000 1.187 565 D CA 0.046 54.090 54.000 0.074 0.000 0.875 565 D CB 0.711 41.525 40.800 0.024 0.000 1.136 565 D HN 0.304 nan 8.370 nan 0.000 0.469 566 L N 5.962 127.243 121.223 0.095 0.000 2.259 566 L HA 0.340 4.670 4.340 -0.016 0.000 0.288 566 L C 0.400 177.327 176.870 0.096 0.000 1.051 566 L CA -0.552 54.343 54.840 0.091 0.000 0.824 566 L CB 0.614 42.715 42.059 0.070 0.000 1.206 566 L HN 0.223 nan 8.230 nan 0.000 0.429 567 I N -0.103 120.519 120.570 0.087 0.000 2.892 567 I HA 0.466 4.627 4.170 -0.016 0.000 0.306 567 I C -1.045 175.123 176.117 0.085 0.000 1.078 567 I CA -0.755 60.621 61.300 0.127 0.000 1.032 567 I CB 1.988 40.056 38.000 0.113 0.000 1.229 567 I HN 0.456 nan 8.210 nan 0.000 0.435 568 H N 4.569 123.743 119.070 0.173 0.000 2.623 568 H HA 0.529 5.075 4.556 -0.016 0.000 0.299 568 H C -0.483 174.933 175.328 0.146 0.000 1.052 568 H CA -0.418 55.757 56.048 0.211 0.000 1.231 568 H CB 1.282 31.170 29.762 0.210 0.000 1.389 568 H HN 0.400 nan 8.280 nan 0.000 0.469 569 L N 3.867 125.207 121.223 0.196 0.000 2.281 569 L HA 0.145 4.476 4.340 -0.016 0.000 0.285 569 L C -0.120 176.817 176.870 0.112 0.000 1.074 569 L CA -0.568 54.349 54.840 0.128 0.000 0.817 569 L CB 0.632 42.747 42.059 0.093 0.000 1.168 569 L HN 0.649 nan 8.230 nan 0.000 0.434 570 D N 2.666 123.119 120.400 0.088 0.000 2.423 570 D HA 0.228 4.858 4.640 -0.016 0.000 0.238 570 D C 0.009 176.321 176.300 0.019 0.000 1.142 570 D CA 0.080 54.112 54.000 0.053 0.000 0.884 570 D CB 1.252 42.070 40.800 0.031 0.000 1.199 570 D HN 0.576 nan 8.370 nan 0.000 0.438 571 C N -0.030 119.265 119.300 -0.009 0.000 3.241 571 C HA 0.620 5.070 4.460 -0.016 0.000 0.312 571 C C -2.940 171.973 174.990 -0.128 0.000 1.350 571 C CA -2.187 56.787 59.018 -0.074 0.000 1.415 571 C CB 1.068 28.814 27.740 0.011 0.000 1.770 571 C HN 0.310 nan 8.230 nan 0.000 0.466 572 P HA 0.192 nan 4.420 nan 0.000 0.265 572 P C -0.753 176.563 177.300 0.025 0.000 1.193 572 P CA 0.712 63.673 63.100 -0.230 0.000 0.765 572 P CB 0.391 31.723 31.700 -0.614 0.000 0.823 573 Q N 2.341 122.132 119.800 -0.015 0.000 2.243 573 Q HA 0.154 4.485 4.340 -0.016 0.000 0.252 573 Q C 0.345 176.236 176.000 -0.183 0.000 0.909 573 Q CA -0.365 55.386 55.803 -0.087 0.000 0.922 573 Q CB 1.206 29.893 28.738 -0.085 0.000 1.215 573 Q HN 0.515 nan 8.270 nan 0.000 0.427 574 Q N 2.783 122.286 119.800 -0.495 0.000 2.394 574 Q HA 0.256 4.587 4.340 -0.016 0.000 0.248 574 Q C -1.748 174.008 176.000 -0.406 0.000 0.992 574 Q CA -1.466 53.932 55.803 -0.675 0.000 0.888 574 Q CB 0.544 28.695 28.738 -0.977 0.000 1.257 574 Q HN 0.257 nan 8.270 nan 0.000 0.462 575 P HA 0.016 nan 4.420 nan 0.000 0.255 575 P C -1.059 176.014 177.300 -0.379 0.000 1.248 575 P CA 0.577 63.424 63.100 -0.422 0.000 0.807 575 P CB 0.191 31.541 31.700 -0.583 0.000 1.150 576 N N -2.046 116.384 118.700 -0.450 0.000 2.902 576 N HA 0.452 5.183 4.740 -0.016 0.000 0.268 576 N C 0.267 175.552 175.510 -0.376 0.000 1.450 576 N CA -0.780 52.011 53.050 -0.432 0.000 0.819 576 N CB 0.035 38.064 38.487 -0.763 0.000 1.540 576 N HN -0.222 nan 8.380 nan 0.000 0.545 577 G N -1.617 107.047 108.800 -0.226 0.000 3.707 577 G HA2 0.198 4.148 3.960 -0.016 0.000 0.286 577 G HA3 0.198 4.148 3.960 -0.016 0.000 0.286 577 G C -0.580 174.385 174.900 0.109 0.000 1.112 577 G CA -0.023 45.048 45.100 -0.049 0.000 0.861 577 G HN 0.679 nan 8.290 nan 0.000 0.534 578 Y N -3.231 117.141 120.300 0.120 0.000 2.476 578 Y HA 0.429 4.969 4.550 -0.016 0.000 0.261 578 Y C 0.072 176.109 175.900 0.229 0.000 1.077 578 Y CA -1.116 57.114 58.100 0.217 0.000 1.240 578 Y CB 0.321 38.895 38.460 0.190 0.000 1.317 578 Y HN -0.085 nan 8.280 nan 0.000 0.540 582 I N 1.374 121.839 120.570 -0.175 0.000 2.151 582 I HA -0.144 4.017 4.170 -0.016 0.000 0.243 582 I C 2.463 178.488 176.117 -0.153 0.000 1.080 582 I CA 1.600 62.801 61.300 -0.166 0.000 1.339 582 I CB -1.144 36.818 38.000 -0.063 0.000 1.039 582 I HN 0.249 nan 8.210 nan 0.000 0.409 583 Y N 0.548 120.776 120.300 -0.119 0.000 2.181 583 Y HA -0.175 4.366 4.550 -0.015 0.000 0.288 583 Y C 2.674 178.524 175.900 -0.084 0.000 1.146 583 Y CA 1.155 59.224 58.100 -0.052 0.000 1.164 583 Y CB -0.997 37.517 38.460 0.089 0.000 0.982 583 Y HN -0.096 nan 8.280 nan 0.000 0.515 584 V N -1.264 118.672 119.914 0.037 0.000 2.282 584 V HA -0.417 3.693 4.120 -0.016 0.000 0.249 584 V C 2.450 178.481 176.094 -0.106 0.000 1.057 584 V CA 1.921 64.197 62.300 -0.040 0.000 1.032 584 V CB -1.136 30.614 31.823 -0.123 0.000 0.645 584 V HN 0.539 nan 8.190 nan 0.000 0.447 585 C N -0.800 118.363 119.300 -0.229 0.000 2.413 585 C HA -0.211 4.239 4.460 -0.016 0.000 0.276 585 C C 2.860 177.690 174.990 -0.266 0.000 1.248 585 C CA 1.051 59.878 59.018 -0.320 0.000 1.742 585 C CB -0.974 26.329 27.740 -0.728 0.000 2.017 585 C HN 0.502 nan 8.230 nan 0.000 0.481 586 M N 1.120 120.481 119.600 -0.398 0.000 2.086 586 M HA -0.104 4.367 4.480 -0.016 0.000 0.261 586 M C 1.959 178.037 176.300 -0.371 0.000 1.067 586 M CA 1.619 56.541 55.300 -0.630 0.000 1.116 586 M CB -1.542 30.212 32.600 -1.410 0.000 1.348 586 M HN 0.445 nan 8.290 nan 0.000 0.407 587 N N -0.162 118.453 118.700 -0.142 0.000 2.166 587 N HA -0.102 4.629 4.740 -0.016 0.000 0.186 587 N C 1.684 177.266 175.510 0.121 0.000 1.019 587 N CA 1.730 54.852 53.050 0.121 0.000 0.856 587 N CB -0.571 38.028 38.487 0.187 0.000 0.993 587 N HN 0.368 nan 8.380 nan 0.000 0.426 588 T N 2.079 116.631 114.554 -0.003 0.000 2.674 588 T HA -0.107 4.234 4.350 -0.016 0.000 0.265 588 T C 2.011 176.572 174.700 -0.233 0.000 1.039 588 T CA 0.685 62.622 62.100 -0.273 0.000 1.150 588 T CB -0.466 68.243 68.868 -0.264 0.000 0.864 588 T HN 0.074 nan 8.240 nan 0.000 0.427 589 L N 0.261 121.509 121.223 0.041 0.000 1.990 589 L HA -0.116 4.214 4.340 -0.016 0.000 0.213 589 L C 2.177 179.115 176.870 0.114 0.000 1.072 589 L CA 1.848 56.758 54.840 0.118 0.000 0.755 589 L CB -1.063 41.161 42.059 0.275 0.000 0.889 589 L HN 0.249 nan 8.230 nan 0.000 0.432 590 Y N 0.240 120.538 120.300 -0.003 0.000 2.097 590 Y HA -0.132 4.408 4.550 -0.017 0.000 0.282 590 Y C 2.580 178.537 175.900 0.096 0.000 1.152 590 Y CA 1.574 59.711 58.100 0.061 0.000 1.136 590 Y CB -1.436 37.106 38.460 0.136 0.000 0.975 590 Y HN 0.285 nan 8.280 nan 0.000 0.498 591 G N -0.555 108.425 108.800 0.299 0.000 2.513 591 G HA2 -0.366 3.585 3.960 -0.016 0.000 0.219 591 G HA3 -0.366 3.585 3.960 -0.016 0.000 0.219 591 G C 1.915 177.011 174.900 0.327 0.000 1.160 591 G CA 1.856 47.162 45.100 0.343 0.000 0.767 591 G HN 0.499 nan 8.290 nan 0.000 0.571 592 S N 0.675 116.491 115.700 0.194 0.000 2.419 592 S HA 0.216 4.676 4.470 -0.016 0.000 0.233 592 S C 2.221 176.860 174.600 0.065 0.000 1.016 592 S CA 1.466 59.744 58.200 0.129 0.000 0.974 592 S CB -0.221 62.924 63.200 -0.092 0.000 0.786 592 S HN 0.728 nan 8.310 nan 0.000 0.492 593 A N 0.634 123.474 122.820 0.033 0.000 2.308 593 A HA 0.281 4.592 4.320 -0.016 0.000 0.217 593 A C 0.555 178.147 177.584 0.014 0.000 1.216 593 A CA 0.274 52.303 52.037 -0.014 0.000 0.864 593 A CB -0.270 18.671 19.000 -0.099 0.000 0.902 593 A HN 0.405 nan 8.150 nan 0.000 0.499 594 D N -0.996 119.444 120.400 0.068 0.000 2.772 594 D HA -0.173 4.458 4.640 -0.016 0.000 0.233 594 D C 0.288 176.629 176.300 0.068 0.000 1.143 594 D CA 1.113 55.157 54.000 0.073 0.000 0.700 594 D CB -1.360 39.466 40.800 0.043 0.000 1.076 594 D HN 0.666 nan 8.370 nan 0.000 0.430 595 A N 0.437 123.310 122.820 0.089 0.000 2.306 595 A HA 0.607 4.917 4.320 -0.016 0.000 0.314 595 A C -2.150 175.560 177.584 0.209 0.000 1.164 595 A CA -1.184 50.917 52.037 0.107 0.000 0.822 595 A CB 0.894 19.901 19.000 0.011 0.000 1.130 595 A HN -0.156 nan 8.150 nan 0.000 0.496 596 P HA 0.050 nan 4.420 nan 0.000 0.265 596 P C -0.564 176.887 177.300 0.251 0.000 1.187 596 P CA 0.288 63.488 63.100 0.167 0.000 0.766 596 P CB 0.257 32.025 31.700 0.113 0.000 0.820 597 L N 3.247 124.558 121.223 0.146 0.000 2.376 597 L HA 0.095 4.425 4.340 -0.016 0.000 0.250 597 L C 0.717 177.467 176.870 -0.200 0.000 1.335 597 L CA 0.319 55.172 54.840 0.021 0.000 1.214 597 L CB -0.776 41.286 42.059 0.004 0.000 1.395 597 L HN 0.438 nan 8.230 nan 0.000 0.424 598 D N 0.136 120.479 120.400 -0.095 0.000 2.501 598 D HA 0.010 4.641 4.640 -0.016 0.000 0.224 598 D C 0.403 176.633 176.300 -0.115 0.000 1.202 598 D CA -0.570 53.363 54.000 -0.111 0.000 0.829 598 D CB -0.218 40.596 40.800 0.022 0.000 1.023 598 D HN 0.221 nan 8.370 nan 0.000 0.499 599 F N 1.527 121.369 119.950 -0.179 0.000 2.490 599 F HA 0.471 4.990 4.527 -0.013 0.000 0.336 599 F C 0.304 176.038 175.800 -0.109 0.000 1.178 599 F CA -1.124 56.756 58.000 -0.200 0.000 1.301 599 F CB 0.290 39.002 39.000 -0.480 0.000 1.175 599 F HN -0.160 nan 8.300 nan 0.000 0.593 600 D N -0.057 120.436 120.400 0.154 0.000 2.414 600 D HA 0.157 4.787 4.640 -0.016 0.000 0.241 600 D C 0.503 176.935 176.300 0.220 0.000 1.008 600 D CA -0.802 53.285 54.000 0.145 0.000 1.001 600 D CB 0.423 41.285 40.800 0.103 0.000 1.277 600 D HN 0.695 nan 8.370 nan 0.000 0.538 601 Y N 0.149 120.514 120.300 0.109 0.000 2.241 601 Y HA -0.224 4.317 4.550 -0.014 0.000 0.286 601 Y C 1.775 177.707 175.900 0.052 0.000 1.166 601 Y CA 1.381 59.553 58.100 0.120 0.000 1.203 601 Y CB 0.203 38.742 38.460 0.131 0.000 0.977 601 Y HN 0.251 nan 8.280 nan 0.000 0.529 602 K N -0.104 120.257 120.400 -0.065 0.000 2.097 602 K HA -0.152 4.158 4.320 -0.016 0.000 0.205 602 K C 1.499 178.008 176.600 -0.153 0.000 1.050 602 K CA 1.394 57.577 56.287 -0.173 0.000 0.938 602 K CB -0.151 32.310 32.500 -0.065 0.000 0.718 602 K HN 0.416 nan 8.250 nan 0.000 0.442 603 D N 1.026 121.380 120.400 -0.077 0.000 2.123 603 D HA -0.157 4.474 4.640 -0.016 0.000 0.196 603 D C 1.843 178.029 176.300 -0.189 0.000 0.992 603 D CA 1.245 55.191 54.000 -0.089 0.000 0.833 603 D CB -0.146 40.648 40.800 -0.008 0.000 0.954 603 D HN 0.173 nan 8.370 nan 0.000 0.455 604 A N 0.907 123.587 122.820 -0.233 0.000 1.877 604 A HA -0.146 4.165 4.320 -0.016 0.000 0.216 604 A C 2.378 179.822 177.584 -0.233 0.000 1.186 604 A CA 0.977 52.822 52.037 -0.321 0.000 0.620 604 A CB -0.777 17.997 19.000 -0.376 0.000 0.822 604 A HN 0.180 nan 8.150 nan 0.000 0.443 605 I N -0.833 119.577 120.570 -0.266 0.000 2.286 605 I HA -0.256 3.905 4.170 -0.016 0.000 0.248 605 I C 2.676 178.703 176.117 -0.149 0.000 1.115 605 I CA 1.236 62.405 61.300 -0.217 0.000 1.392 605 I CB -0.287 37.530 38.000 -0.305 0.000 1.065 605 I HN 0.251 nan 8.210 nan 0.000 0.418 606 R N -0.170 120.242 120.500 -0.146 0.000 2.120 606 R HA -0.194 4.137 4.340 -0.016 0.000 0.234 606 R C 2.272 178.533 176.300 -0.065 0.000 1.123 606 R CA 1.466 57.506 56.100 -0.099 0.000 0.975 606 R CB -0.330 29.906 30.300 -0.106 0.000 0.866 606 R HN 0.250 nan 8.270 nan 0.000 0.446 607 M N 1.002 120.535 119.600 -0.112 0.000 2.106 607 M HA -0.196 4.274 4.480 -0.016 0.000 0.259 607 M C 1.821 178.060 176.300 -0.103 0.000 1.068 607 M CA 1.730 56.970 55.300 -0.100 0.000 1.100 607 M CB -0.110 32.340 32.600 -0.250 0.000 1.351 607 M HN -0.050 nan 8.290 nan 0.000 0.404 608 R N -0.686 119.737 120.500 -0.128 0.000 2.096 608 R HA -0.148 4.183 4.340 -0.016 0.000 0.240 608 R C 2.282 178.501 176.300 -0.135 0.000 1.139 608 R CA 1.697 57.709 56.100 -0.147 0.000 0.952 608 R CB -0.523 29.706 30.300 -0.118 0.000 0.854 608 R HN 0.419 nan 8.270 nan 0.000 0.436 609 R N -0.041 120.422 120.500 -0.062 0.000 2.066 609 R HA -0.115 4.215 4.340 -0.016 0.000 0.232 609 R C 2.183 178.535 176.300 0.087 0.000 1.131 609 R CA 1.068 57.163 56.100 -0.007 0.000 0.955 609 R CB -0.802 29.504 30.300 0.010 0.000 0.851 609 R HN 0.202 nan 8.270 nan 0.000 0.432 610 F N 2.304 122.221 119.950 -0.055 0.000 2.069 610 F HA -0.223 4.295 4.527 -0.016 0.000 0.298 610 F C 2.142 177.951 175.800 0.016 0.000 1.113 610 F CA 1.207 59.208 58.000 0.001 0.000 1.214 610 F CB -0.339 38.642 39.000 -0.033 0.000 0.978 610 F HN -0.177 nan 8.300 nan 0.000 0.474 611 I N 0.900 121.343 120.570 -0.211 0.000 2.163 611 I HA -0.284 3.877 4.170 -0.016 0.000 0.243 611 I C 2.809 178.804 176.117 -0.203 0.000 1.085 611 I CA 1.419 62.581 61.300 -0.230 0.000 1.347 611 I CB -2.351 35.534 38.000 -0.191 0.000 1.044 611 I HN 0.208 nan 8.210 nan 0.000 0.408 612 A N 0.404 123.103 122.820 -0.202 0.000 1.873 612 A HA -0.332 3.979 4.320 -0.016 0.000 0.218 612 A C 2.365 180.030 177.584 0.136 0.000 1.193 612 A CA 2.489 54.447 52.037 -0.131 0.000 0.629 612 A CB -1.314 17.529 19.000 -0.263 0.000 0.826 612 A HN 0.603 nan 8.150 nan 0.000 0.447 613 H N -0.024 119.046 119.070 -0.001 0.000 2.319 613 H HA -0.083 4.460 4.556 -0.021 0.000 0.299 613 H C 1.729 177.019 175.328 -0.063 0.000 1.092 613 H CA 2.126 58.179 56.048 0.008 0.000 1.302 613 H CB -0.388 29.408 29.762 0.057 0.000 1.373 613 H HN 0.375 nan 8.280 nan 0.000 0.497 614 L N -0.320 120.688 121.223 -0.360 0.000 2.046 614 L HA -0.167 4.163 4.340 -0.016 0.000 0.208 614 L C 2.635 179.378 176.870 -0.213 0.000 1.077 614 L CA 1.423 56.040 54.840 -0.372 0.000 0.747 614 L CB -0.443 41.350 42.059 -0.444 0.000 0.896 614 L HN 0.345 nan 8.230 nan 0.000 0.432 615 I N -0.185 120.184 120.570 -0.336 0.000 2.163 615 I HA -0.332 3.829 4.170 -0.016 0.000 0.243 615 I C 2.383 178.361 176.117 -0.231 0.000 1.085 615 I CA 1.523 62.551 61.300 -0.454 0.000 1.347 615 I CB -0.299 37.468 38.000 -0.389 0.000 1.044 615 I HN 0.227 nan 8.210 nan 0.000 0.408 616 L N 0.217 121.346 121.223 -0.157 0.000 2.275 616 L HA -0.124 4.206 4.340 -0.016 0.000 0.215 616 L C 2.154 178.933 176.870 -0.151 0.000 1.119 616 L CA 1.485 56.228 54.840 -0.161 0.000 0.790 616 L CB -0.768 41.234 42.059 -0.095 0.000 0.919 616 L HN 0.437 nan 8.230 nan 0.000 0.443 617 T N -5.360 109.068 114.554 -0.210 0.000 3.186 617 T HA 0.075 4.416 4.350 -0.016 0.000 0.257 617 T C 0.479 175.120 174.700 -0.098 0.000 1.029 617 T CA -0.284 61.710 62.100 -0.177 0.000 0.916 617 T CB -0.129 68.549 68.868 -0.318 0.000 1.041 617 T HN 0.145 nan 8.240 nan 0.000 0.562 618 D N 0.994 121.351 120.400 -0.072 0.000 2.697 618 D HA -0.206 4.424 4.640 -0.016 0.000 0.235 618 D C 1.147 177.472 176.300 0.042 0.000 1.167 618 D CA 0.609 54.605 54.000 -0.006 0.000 0.656 618 D CB -1.226 39.566 40.800 -0.014 0.000 1.025 618 D HN 0.602 nan 8.370 nan 0.000 0.419 619 A N 0.041 122.912 122.820 0.083 0.000 2.024 619 A HA -0.108 4.203 4.320 -0.016 0.000 0.220 619 A C 2.279 179.953 177.584 0.151 0.000 1.164 619 A CA 1.121 53.234 52.037 0.128 0.000 0.643 619 A CB -0.224 18.860 19.000 0.140 0.000 0.806 619 A HN 0.549 nan 8.150 nan 0.000 0.451 620 L N -0.578 120.735 121.223 0.149 0.000 2.622 620 L HA -0.009 4.322 4.340 -0.016 0.000 0.233 620 L C 1.210 178.097 176.870 0.027 0.000 1.156 620 L CA 0.427 55.305 54.840 0.063 0.000 0.866 620 L CB -0.662 41.442 42.059 0.075 0.000 0.980 620 L HN 0.476 nan 8.230 nan 0.000 0.448 621 K N 0.000 120.420 120.400 0.033 0.000 2.780 621 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 621 K CA 0.000 56.296 56.287 0.014 0.000 0.838 621 K CB 0.000 32.509 32.500 0.015 0.000 1.064 621 K HN 0.000 nan 8.250 nan 0.000 0.543