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 3bmc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.541 176.600 -0.099 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 3.424 126.169 122.820 -0.126 0.000 2.388 3 A HA 0.660 3.645 4.320 -2.225 0.000 0.257 3 A C -2.172 175.281 177.584 -0.218 0.000 1.095 3 A CA -0.936 50.981 52.037 -0.200 0.000 0.791 3 A CB -0.059 18.808 19.000 -0.222 0.000 1.029 3 A HN 0.442 nan 8.150 nan 0.000 0.489 4 P HA 0.443 nan 4.420 nan 0.000 0.274 4 P C -0.650 176.570 177.300 -0.133 0.000 1.256 4 P CA -0.092 62.867 63.100 -0.235 0.000 0.795 4 P CB 1.071 32.539 31.700 -0.386 0.000 1.038 5 A N 0.100 122.942 122.820 0.036 0.000 2.393 5 A HA 0.724 3.709 4.320 -2.225 0.000 0.306 5 A C -1.017 176.668 177.584 0.167 0.000 1.050 5 A CA -0.633 51.421 52.037 0.029 0.000 0.724 5 A CB 1.424 20.410 19.000 -0.022 0.000 1.248 5 A HN 0.591 nan 8.150 nan 0.000 0.424 6 A N 1.409 124.310 122.820 0.135 0.000 2.386 6 A HA 0.720 3.705 4.320 -2.225 0.000 0.311 6 A C -0.911 176.737 177.584 0.107 0.000 1.068 6 A CA -0.489 51.595 52.037 0.078 0.000 0.743 6 A CB 1.394 20.325 19.000 -0.116 0.000 1.258 6 A HN 1.183 nan 8.150 nan 0.000 0.429 7 V N 2.446 122.427 119.914 0.112 0.000 2.394 7 V HA 0.433 3.218 4.120 -2.225 0.000 0.282 7 V C -0.397 175.732 176.094 0.059 0.000 1.031 7 V CA -0.299 62.070 62.300 0.116 0.000 0.881 7 V CB 1.403 33.305 31.823 0.132 0.000 0.982 7 V HN 0.626 nan 8.190 nan 0.000 0.451 8 V N 4.482 124.443 119.914 0.080 0.000 2.378 8 V HA 0.412 3.197 4.120 -2.225 0.000 0.288 8 V C 0.399 176.570 176.094 0.129 0.000 1.016 8 V CA -0.604 61.734 62.300 0.063 0.000 0.840 8 V CB 1.973 33.824 31.823 0.046 0.000 0.994 8 V HN 0.993 nan 8.190 nan 0.000 0.431 9 T N 0.853 115.473 114.554 0.110 0.000 2.910 9 T HA 0.530 3.545 4.350 -2.225 0.000 0.293 9 T C 0.970 175.843 174.700 0.288 0.000 1.015 9 T CA 0.304 62.538 62.100 0.223 0.000 1.094 9 T CB 1.336 70.206 68.868 0.004 0.000 0.968 9 T HN 1.910 nan 8.240 nan 0.000 0.521 10 G N 1.159 110.245 108.800 0.477 0.000 2.372 10 G HA2 0.017 2.642 3.960 -2.225 0.000 0.297 10 G HA3 0.017 2.642 3.960 -2.225 0.000 0.297 10 G C 0.613 175.593 174.900 0.133 0.000 1.005 10 G CA -0.028 45.204 45.100 0.219 0.000 1.173 10 G HN 1.552 nan 8.290 nan 0.000 0.511 11 A N -0.680 122.215 122.820 0.126 0.000 2.387 11 A HA 0.733 3.718 4.320 -2.225 0.000 0.234 11 A C 2.280 179.889 177.584 0.042 0.000 1.253 11 A CA 1.200 53.284 52.037 0.079 0.000 0.894 11 A CB -0.008 19.045 19.000 0.089 0.000 0.963 11 A HN 1.748 nan 8.150 nan 0.000 0.508 12 A N 0.111 122.955 122.820 0.040 0.000 1.929 12 A HA 0.130 3.115 4.320 -2.225 0.000 0.216 12 A C 1.147 178.726 177.584 -0.008 0.000 1.176 12 A CA 1.143 53.178 52.037 -0.004 0.000 0.628 12 A CB 0.028 19.021 19.000 -0.012 0.000 0.816 12 A HN 0.455 nan 8.150 nan 0.000 0.444 13 K N -2.765 117.640 120.400 0.009 0.000 2.409 13 K HA 0.613 3.598 4.320 -2.225 0.000 0.252 13 K C 0.243 176.844 176.600 0.001 0.000 1.036 13 K CA -0.965 55.323 56.287 0.002 0.000 0.871 13 K CB 1.630 34.134 32.500 0.007 0.000 1.374 13 K HN 0.249 nan 8.250 nan 0.000 0.459 14 R N -0.334 120.161 120.500 -0.008 0.000 3.750 14 R HA -0.327 2.678 4.340 -2.225 0.000 0.495 14 R C 1.493 177.783 176.300 -0.017 0.000 0.241 14 R CA 1.761 57.851 56.100 -0.017 0.000 1.551 14 R CB -1.550 28.736 30.300 -0.023 0.000 0.956 14 R HN 0.601 nan 8.270 nan 0.000 0.584 15 I N 0.404 120.960 120.570 -0.023 0.000 2.315 15 I HA -0.177 2.658 4.170 -2.225 0.000 0.248 15 I C 2.536 178.647 176.117 -0.010 0.000 1.117 15 I CA 1.752 63.038 61.300 -0.023 0.000 1.404 15 I CB -0.630 37.349 38.000 -0.036 0.000 1.071 15 I HN 0.749 nan 8.210 nan 0.000 0.419 16 G N 0.782 109.584 108.800 0.003 0.000 2.446 16 G HA2 -0.322 2.303 3.960 -2.225 0.000 0.217 16 G HA3 -0.322 2.303 3.960 -2.225 0.000 0.217 16 G C 1.738 176.646 174.900 0.014 0.000 1.168 16 G CA 1.041 46.152 45.100 0.018 0.000 0.771 16 G HN 0.295 nan 8.290 nan 0.000 0.551 17 R N 0.613 121.117 120.500 0.007 0.000 2.073 17 R HA 0.093 3.098 4.340 -2.225 0.000 0.234 17 R C 2.815 179.113 176.300 -0.004 0.000 1.134 17 R CA 1.675 57.774 56.100 -0.000 0.000 0.952 17 R CB -0.490 29.805 30.300 -0.009 0.000 0.850 17 R HN 0.257 nan 8.270 nan 0.000 0.433 18 A N 0.860 123.677 122.820 -0.005 0.000 1.933 18 A HA -0.104 2.881 4.320 -2.225 0.000 0.218 18 A C 2.174 179.757 177.584 -0.002 0.000 1.175 18 A CA 1.479 53.513 52.037 -0.004 0.000 0.628 18 A CB -0.524 18.471 19.000 -0.008 0.000 0.814 18 A HN 0.396 nan 8.150 nan 0.000 0.444 19 I N -0.216 120.350 120.570 -0.007 0.000 2.179 19 I HA -0.298 2.537 4.170 -2.225 0.000 0.242 19 I C 2.994 179.102 176.117 -0.015 0.000 1.088 19 I CA 1.162 62.452 61.300 -0.017 0.000 1.357 19 I CB -0.417 37.568 38.000 -0.026 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.456 123.275 122.820 -0.001 0.000 1.877 20 A HA -0.151 2.834 4.320 -2.225 0.000 0.216 20 A C 2.462 180.068 177.584 0.036 0.000 1.186 20 A CA 1.775 53.820 52.037 0.014 0.000 0.620 20 A CB -1.015 17.997 19.000 0.020 0.000 0.822 20 A HN 0.230 nan 8.150 nan 0.000 0.443 21 V N 0.092 120.019 119.914 0.022 0.000 2.255 21 V HA -0.299 2.486 4.120 -2.225 0.000 0.247 21 V C 2.575 178.719 176.094 0.084 0.000 1.051 21 V CA 2.535 64.857 62.300 0.037 0.000 1.018 21 V CB -0.622 31.208 31.823 0.012 0.000 0.641 21 V HN 0.652 nan 8.190 nan 0.000 0.445 22 K N -0.557 119.874 120.400 0.052 0.000 2.097 22 K HA -0.114 2.871 4.320 -2.225 0.000 0.205 22 K C 2.142 178.784 176.600 0.070 0.000 1.050 22 K CA 1.266 57.585 56.287 0.053 0.000 0.938 22 K CB -0.193 32.324 32.500 0.028 0.000 0.718 22 K HN 0.356 nan 8.250 nan 0.000 0.442 23 L N 0.106 121.353 121.223 0.040 0.000 2.042 23 L HA -0.255 2.750 4.340 -2.225 0.000 0.210 23 L C 2.727 179.714 176.870 0.196 0.000 1.076 23 L CA 1.454 56.309 54.840 0.025 0.000 0.749 23 L CB -0.622 41.341 42.059 -0.160 0.000 0.893 23 L HN 0.426 nan 8.230 nan 0.000 0.432 24 H N 0.263 119.372 119.070 0.065 0.000 2.321 24 H HA -0.189 3.032 4.556 -2.226 0.000 0.300 24 H C 2.189 177.548 175.328 0.051 0.000 1.087 24 H CA 1.942 58.025 56.048 0.057 0.000 1.319 24 H CB 0.198 29.973 29.762 0.022 0.000 1.379 24 H HN 0.452 nan 8.280 nan 0.000 0.501 25 Q N -0.571 119.309 119.800 0.134 0.000 2.226 25 Q HA -0.096 2.909 4.340 -2.225 0.000 0.204 25 Q C 2.118 178.135 176.000 0.029 0.000 0.975 25 Q CA 1.808 57.651 55.803 0.066 0.000 0.866 25 Q CB 0.122 28.906 28.738 0.078 0.000 0.915 25 Q HN 0.407 nan 8.270 nan 0.000 0.440 26 T N -1.388 113.211 114.554 0.074 0.000 2.985 26 T HA 0.036 3.051 4.350 -2.225 0.000 0.266 26 T C 1.166 175.864 174.700 -0.003 0.000 1.076 26 T CA 1.192 63.341 62.100 0.082 0.000 1.135 26 T CB 0.193 69.178 68.868 0.195 0.000 0.890 26 T HN 0.584 nan 8.240 nan 0.000 0.480 27 G N -0.305 108.469 108.800 -0.044 0.000 2.321 27 G HA2 -0.105 2.520 3.960 -2.225 0.000 0.174 27 G HA3 -0.105 2.520 3.960 -2.225 0.000 0.174 27 G C -0.239 174.493 174.900 -0.280 0.000 1.008 27 G CA -0.833 44.146 45.100 -0.200 0.000 0.739 27 G HN 0.417 nan 8.290 nan 0.000 0.502 28 Y N 1.464 121.656 120.300 -0.180 0.000 2.346 28 Y HA 0.594 3.807 4.550 -2.229 0.000 0.330 28 Y C 1.425 177.174 175.900 -0.251 0.000 1.178 28 Y CA -0.139 57.854 58.100 -0.179 0.000 1.331 28 Y CB 0.597 38.997 38.460 -0.101 0.000 1.253 28 Y HN 0.059 nan 8.280 nan 0.000 0.529 29 R N 1.568 121.926 120.500 -0.237 0.000 2.410 29 R HA 0.589 3.594 4.340 -2.225 0.000 0.288 29 R C -1.248 174.820 176.300 -0.386 0.000 1.051 29 R CA -0.648 55.134 56.100 -0.529 0.000 1.021 29 R CB 0.868 30.400 30.300 -1.281 0.000 1.032 29 R HN 0.371 nan 8.270 nan 0.000 0.481 30 V N 2.470 122.294 119.914 -0.151 0.000 2.735 30 V HA 0.307 3.092 4.120 -2.225 0.000 0.310 30 V C -0.339 175.955 176.094 0.334 0.000 1.061 30 V CA -1.010 61.357 62.300 0.111 0.000 0.913 30 V CB 2.161 34.057 31.823 0.122 0.000 1.005 30 V HN 0.430 nan 8.190 nan 0.000 0.428 31 V N 5.216 125.328 119.914 0.329 0.000 2.333 31 V HA 0.386 3.171 4.120 -2.225 0.000 0.274 31 V C -0.115 176.107 176.094 0.212 0.000 1.028 31 V CA -0.246 62.231 62.300 0.296 0.000 0.851 31 V CB 1.113 33.090 31.823 0.257 0.000 1.000 31 V HN 0.685 nan 8.190 nan 0.000 0.456 32 I N 5.904 126.587 120.570 0.187 0.000 2.347 32 I HA 0.170 3.005 4.170 -2.225 0.000 0.294 32 I C 0.685 176.949 176.117 0.245 0.000 1.090 32 I CA 0.343 61.743 61.300 0.166 0.000 1.314 32 I CB -0.024 38.031 38.000 0.092 0.000 1.423 32 I HN 0.611 nan 8.210 nan 0.000 0.503 33 H N 8.027 127.198 119.070 0.169 0.000 2.582 33 H HA 0.350 3.571 4.556 -2.226 0.000 0.345 33 H C -1.284 174.205 175.328 0.268 0.000 1.104 33 H CA -0.246 55.914 56.048 0.187 0.000 1.390 33 H CB 0.949 30.771 29.762 0.101 0.000 1.461 33 H HN 0.615 nan 8.280 nan 0.000 0.551 34 Y N 2.009 121.816 120.300 -0.823 0.000 2.655 34 Y HA 0.266 3.480 4.550 -2.226 0.000 0.336 34 Y C 0.027 175.628 175.900 -0.498 0.000 1.154 34 Y CA -0.901 56.866 58.100 -0.555 0.000 1.055 34 Y CB 1.306 39.646 38.460 -0.201 0.000 1.295 34 Y HN 0.687 nan 8.280 nan 0.000 0.465 35 H N -0.003 118.880 119.070 -0.312 0.000 2.249 35 H HA 0.267 3.488 4.556 -2.225 0.000 0.261 35 H C 0.041 175.329 175.328 -0.067 0.000 0.976 35 H CA 0.411 56.319 56.048 -0.234 0.000 1.322 35 H CB 0.692 30.423 29.762 -0.051 0.000 1.418 35 H HN 0.732 nan 8.280 nan 0.000 0.561 36 N N 0.435 119.061 118.700 -0.123 0.000 2.368 36 N HA 0.034 3.439 4.740 -2.225 0.000 0.178 36 N C 0.087 175.647 175.510 0.084 0.000 1.076 36 N CA 0.259 53.239 53.050 -0.117 0.000 0.889 36 N CB 0.718 39.115 38.487 -0.149 0.000 1.040 36 N HN 0.039 nan 8.380 nan 0.000 0.463 37 S N 1.245 117.050 115.700 0.175 0.000 3.812 37 S HA 0.343 3.478 4.470 -2.225 0.000 0.195 37 S C 1.345 175.892 174.600 -0.089 0.000 1.460 37 S CA -0.361 57.878 58.200 0.066 0.000 1.052 37 S CB 0.391 63.613 63.200 0.036 0.000 1.385 37 S HN 0.307 nan 8.310 nan 0.000 0.490 38 A N 1.871 124.643 122.820 -0.081 0.000 1.877 38 A HA -0.153 2.832 4.320 -2.225 0.000 0.216 38 A C 2.072 179.441 177.584 -0.359 0.000 1.186 38 A CA 1.367 53.143 52.037 -0.435 0.000 0.620 38 A CB -0.426 18.569 19.000 -0.009 0.000 0.822 38 A HN 0.615 nan 8.150 nan 0.000 0.443 39 E N -0.375 119.723 120.200 -0.170 0.000 2.058 39 E HA -0.193 2.822 4.350 -2.225 0.000 0.194 39 E C 2.188 178.703 176.600 -0.142 0.000 0.997 39 E CA 1.222 57.545 56.400 -0.127 0.000 0.801 39 E CB -0.236 29.420 29.700 -0.073 0.000 0.746 39 E HN 0.560 nan 8.360 nan 0.000 0.450 40 A N 0.802 123.540 122.820 -0.137 0.000 1.929 40 A HA -0.016 2.969 4.320 -2.225 0.000 0.216 40 A C 2.296 179.787 177.584 -0.154 0.000 1.176 40 A CA 1.534 53.502 52.037 -0.114 0.000 0.628 40 A CB -0.515 18.440 19.000 -0.075 0.000 0.816 40 A HN 0.387 nan 8.150 nan 0.000 0.444 41 A N -0.225 122.435 122.820 -0.266 0.000 1.873 41 A HA -0.011 2.974 4.320 -2.225 0.000 0.215 41 A C 2.383 179.819 177.584 -0.247 0.000 1.186 41 A CA 1.988 53.840 52.037 -0.308 0.000 0.616 41 A CB -1.179 17.427 19.000 -0.657 0.000 0.823 41 A HN 1.154 nan 8.150 nan 0.000 0.442 42 V N -0.851 118.896 119.914 -0.277 0.000 2.427 42 V HA -0.141 2.644 4.120 -2.225 0.000 0.248 42 V C 2.336 178.365 176.094 -0.108 0.000 1.051 42 V CA 2.875 65.075 62.300 -0.165 0.000 1.048 42 V CB -0.636 31.102 31.823 -0.141 0.000 0.666 42 V HN 0.555 nan 8.190 nan 0.000 0.456 43 S N 0.158 115.793 115.700 -0.108 0.000 2.365 43 S HA -0.238 2.897 4.470 -2.225 0.000 0.225 43 S C 1.973 176.530 174.600 -0.071 0.000 1.039 43 S CA 2.353 60.507 58.200 -0.077 0.000 1.033 43 S CB -0.699 62.459 63.200 -0.071 0.000 0.887 43 S HN 0.708 nan 8.310 nan 0.000 0.447 44 L N 1.736 122.911 121.223 -0.080 0.000 2.093 44 L HA 0.162 3.167 4.340 -2.225 0.000 0.208 44 L C 2.494 179.313 176.870 -0.085 0.000 1.085 44 L CA 2.020 56.814 54.840 -0.077 0.000 0.755 44 L CB -1.263 40.754 42.059 -0.070 0.000 0.904 44 L HN 0.344 nan 8.230 nan 0.000 0.435 45 A N -0.630 122.148 122.820 -0.071 0.000 1.902 45 A HA -0.224 2.761 4.320 -2.225 0.000 0.217 45 A C 1.959 179.516 177.584 -0.046 0.000 1.181 45 A CA 1.944 53.953 52.037 -0.048 0.000 0.623 45 A CB -0.836 18.150 19.000 -0.023 0.000 0.818 45 A HN 0.529 nan 8.150 nan 0.000 0.443 46 D N -0.619 119.754 120.400 -0.045 0.000 2.097 46 D HA -0.143 3.162 4.640 -2.225 0.000 0.195 46 D C 1.883 178.160 176.300 -0.038 0.000 0.989 46 D CA 1.413 55.394 54.000 -0.032 0.000 0.827 46 D CB -0.503 40.278 40.800 -0.031 0.000 0.966 46 D HN 0.672 nan 8.370 nan 0.000 0.456 47 E N 0.152 120.321 120.200 -0.052 0.000 2.070 47 E HA -0.173 2.842 4.350 -2.225 0.000 0.197 47 E C 2.199 178.752 176.600 -0.079 0.000 1.004 47 E CA 0.778 57.145 56.400 -0.055 0.000 0.805 47 E CB -0.065 29.599 29.700 -0.059 0.000 0.744 47 E HN 0.238 nan 8.360 nan 0.000 0.451 48 L N 0.608 121.738 121.223 -0.155 0.000 2.109 48 L HA -0.116 2.889 4.340 -2.225 0.000 0.207 48 L C 2.144 178.944 176.870 -0.116 0.000 1.086 48 L CA 0.546 55.188 54.840 -0.329 0.000 0.760 48 L CB -0.356 41.303 42.059 -0.668 0.000 0.910 48 L HN 0.127 nan 8.230 nan 0.000 0.437 49 N N 0.259 118.939 118.700 -0.033 0.000 2.331 49 N HA -0.157 3.248 4.740 -2.225 0.000 0.180 49 N C 1.716 177.254 175.510 0.047 0.000 1.019 49 N CA 0.885 53.964 53.050 0.047 0.000 0.881 49 N CB 0.012 38.527 38.487 0.046 0.000 0.972 49 N HN 0.309 nan 8.380 nan 0.000 0.435 50 K N 0.971 121.384 120.400 0.022 0.000 2.148 50 K HA -0.123 2.862 4.320 -2.225 0.000 0.204 50 K C 1.707 178.330 176.600 0.039 0.000 1.050 50 K CA 0.983 57.284 56.287 0.023 0.000 0.942 50 K CB 0.187 32.692 32.500 0.008 0.000 0.724 50 K HN -0.064 nan 8.250 nan 0.000 0.446 51 E N 0.511 120.747 120.200 0.059 0.000 2.028 51 E HA -0.043 2.972 4.350 -2.225 0.000 0.190 51 E C -0.277 176.383 176.600 0.101 0.000 0.984 51 E CA 1.241 57.695 56.400 0.091 0.000 0.800 51 E CB 0.355 30.142 29.700 0.144 0.000 0.758 51 E HN 0.092 nan 8.360 nan 0.000 0.448 52 R N -0.094 120.492 120.500 0.143 0.000 2.533 52 R HA 0.343 3.348 4.340 -2.225 0.000 0.288 52 R C -0.994 175.370 176.300 0.107 0.000 1.039 52 R CA -0.331 55.826 56.100 0.095 0.000 0.909 52 R CB 2.008 32.336 30.300 0.047 0.000 1.195 52 R HN 0.061 nan 8.270 nan 0.000 0.438 53 S N 2.278 118.021 115.700 0.072 0.000 2.562 53 S HA 0.067 3.202 4.470 -2.225 0.000 0.281 53 S C 0.389 175.048 174.600 0.098 0.000 1.333 53 S CA -0.627 57.617 58.200 0.074 0.000 1.052 53 S CB 0.349 63.580 63.200 0.052 0.000 0.884 53 S HN 0.752 nan 8.310 nan 0.000 0.506 54 N N 0.016 118.787 118.700 0.118 0.000 2.740 54 N HA -0.148 3.257 4.740 -2.225 0.000 0.248 54 N C 0.545 176.217 175.510 0.270 0.000 1.062 54 N CA 1.405 54.556 53.050 0.170 0.000 0.704 54 N CB -2.187 36.381 38.487 0.135 0.000 0.968 54 N HN 1.024 nan 8.380 nan 0.000 0.547 55 T N -4.794 109.911 114.554 0.251 0.000 3.043 55 T HA 0.622 3.637 4.350 -2.225 0.000 0.272 55 T C 0.381 175.236 174.700 0.257 0.000 0.990 55 T CA 0.362 62.580 62.100 0.196 0.000 0.897 55 T CB 0.800 69.769 68.868 0.168 0.000 1.111 55 T HN 0.517 nan 8.240 nan 0.000 0.529 56 A N 1.341 124.368 122.820 0.345 0.000 2.427 56 A HA 0.795 3.780 4.320 -2.225 0.000 0.298 56 A C -0.675 177.071 177.584 0.270 0.000 1.036 56 A CA -0.755 51.461 52.037 0.298 0.000 0.701 56 A CB 1.803 20.849 19.000 0.077 0.000 1.250 56 A HN 0.969 nan 8.150 nan 0.000 0.412 57 V N 0.442 120.517 119.914 0.268 0.000 2.962 57 V HA 0.930 3.715 4.120 -2.225 0.000 0.313 57 V C 0.029 176.199 176.094 0.127 0.000 1.099 57 V CA -0.525 61.850 62.300 0.125 0.000 0.971 57 V CB 1.066 32.887 31.823 -0.003 0.000 1.028 57 V HN 1.711 nan 8.190 nan 0.000 0.430 58 V N -0.185 119.792 119.914 0.105 0.000 2.966 58 V HA 0.883 3.668 4.120 -2.225 0.000 0.317 58 V C -0.134 176.096 176.094 0.227 0.000 1.070 58 V CA -0.474 61.927 62.300 0.169 0.000 1.008 58 V CB 1.425 33.312 31.823 0.106 0.000 1.070 58 V HN 1.491 nan 8.190 nan 0.000 0.457 59 C N 3.368 122.866 119.300 0.329 0.000 2.789 59 C HA 0.409 3.534 4.460 -2.225 0.000 0.367 59 C C -0.649 174.371 174.990 0.050 0.000 1.062 59 C CA -0.335 58.808 59.018 0.209 0.000 1.297 59 C CB 0.739 28.601 27.740 0.204 0.000 1.794 59 C HN 1.061 nan 8.230 nan 0.000 0.474 60 Q N 3.089 122.804 119.800 -0.141 0.000 2.274 60 Q HA 0.726 3.731 4.340 -2.225 0.000 0.256 60 Q C -0.537 175.380 176.000 -0.139 0.000 0.927 60 Q CA 0.262 55.746 55.803 -0.531 0.000 0.939 60 Q CB 1.716 30.126 28.738 -0.546 0.000 1.201 60 Q HN 0.989 nan 8.270 nan 0.000 0.426 61 A N 3.817 126.616 122.820 -0.035 0.000 2.555 61 A HA 0.294 3.279 4.320 -2.225 0.000 0.297 61 A C -1.477 176.230 177.584 0.206 0.000 1.060 61 A CA -0.800 51.316 52.037 0.130 0.000 0.710 61 A CB 1.300 20.380 19.000 0.134 0.000 1.282 61 A HN 0.653 nan 8.150 nan 0.000 0.399 62 D N 1.932 122.392 120.400 0.100 0.000 2.317 62 D HA 0.381 3.686 4.640 -2.225 0.000 0.252 62 D C 0.526 176.761 176.300 -0.108 0.000 1.174 62 D CA -0.079 53.835 54.000 -0.144 0.000 0.866 62 D CB 0.797 41.564 40.800 -0.055 0.000 1.127 62 D HN 0.402 nan 8.370 nan 0.000 0.467 63 L N 2.775 123.907 121.223 -0.152 0.000 2.611 63 L HA 0.101 3.106 4.340 -2.225 0.000 0.229 63 L C 0.762 177.599 176.870 -0.055 0.000 1.137 63 L CA -0.044 54.749 54.840 -0.078 0.000 0.901 63 L CB -0.210 41.814 42.059 -0.058 0.000 1.098 63 L HN 0.302 nan 8.230 nan 0.000 0.456 64 T N 0.899 115.408 114.554 -0.073 0.000 2.933 64 T HA -0.082 2.932 4.350 -2.225 0.000 0.306 64 T C 0.494 175.193 174.700 -0.002 0.000 1.045 64 T CA 0.006 62.093 62.100 -0.022 0.000 1.143 64 T CB 0.242 69.103 68.868 -0.012 0.000 1.003 64 T HN 0.132 nan 8.240 nan 0.000 0.540 65 N N 2.090 120.798 118.700 0.013 0.000 2.454 65 N HA 0.232 3.637 4.740 -2.225 0.000 0.260 65 N C -0.208 175.313 175.510 0.018 0.000 1.218 65 N CA 0.366 53.427 53.050 0.019 0.000 0.904 65 N CB 0.256 38.755 38.487 0.021 0.000 1.065 65 N HN 0.828 nan 8.380 nan 0.000 0.462 66 S N 1.765 117.476 115.700 0.019 0.000 2.683 66 S HA 0.206 3.341 4.470 -2.225 0.000 0.269 66 S C 0.490 175.101 174.600 0.019 0.000 1.165 66 S CA -0.697 57.514 58.200 0.018 0.000 0.840 66 S CB 0.110 63.320 63.200 0.016 0.000 1.169 66 S HN 0.588 nan 8.310 nan 0.000 0.490 67 N N 0.569 119.279 118.700 0.016 0.000 2.459 67 N HA -0.091 3.314 4.740 -2.225 0.000 0.181 67 N C 1.527 177.045 175.510 0.014 0.000 1.046 67 N CA 1.574 54.633 53.050 0.016 0.000 0.904 67 N CB -0.580 37.914 38.487 0.013 0.000 0.964 67 N HN 1.074 nan 8.380 nan 0.000 0.444 68 V N -2.717 117.205 119.914 0.012 0.000 3.647 68 V HA 0.195 2.980 4.120 -2.225 0.000 0.279 68 V C 2.087 178.186 176.094 0.007 0.000 1.314 68 V CA -0.101 62.204 62.300 0.009 0.000 1.125 68 V CB -0.644 31.185 31.823 0.010 0.000 0.907 68 V HN 0.058 nan 8.190 nan 0.000 0.434 69 L N 1.400 122.629 121.223 0.010 0.000 2.056 69 L HA 0.150 3.155 4.340 -2.225 0.000 0.207 69 L C -0.051 176.820 176.870 0.002 0.000 1.078 69 L CA 2.276 57.119 54.840 0.006 0.000 0.749 69 L CB -1.417 40.650 42.059 0.013 0.000 0.901 69 L HN 0.257 nan 8.230 nan 0.000 0.433 70 P HA -0.189 nan 4.420 nan 0.000 0.215 70 P C 1.588 178.879 177.300 -0.015 0.000 1.157 70 P CA 2.141 65.239 63.100 -0.003 0.000 0.874 70 P CB -0.208 31.496 31.700 0.007 0.000 0.790 71 A N -0.759 122.056 122.820 -0.009 0.000 1.908 71 A HA -0.199 2.786 4.320 -2.225 0.000 0.218 71 A C 2.394 179.972 177.584 -0.010 0.000 1.181 71 A CA 2.298 54.329 52.037 -0.011 0.000 0.627 71 A CB -1.602 17.395 19.000 -0.005 0.000 0.818 71 A HN 0.125 nan 8.150 nan 0.000 0.445 72 S N -0.998 114.698 115.700 -0.008 0.000 2.356 72 S HA -0.199 2.936 4.470 -2.225 0.000 0.223 72 S C 1.948 176.536 174.600 -0.019 0.000 1.032 72 S CA 1.478 59.673 58.200 -0.008 0.000 1.005 72 S CB -0.664 62.533 63.200 -0.006 0.000 0.867 72 S HN 0.724 nan 8.310 nan 0.000 0.449 73 C N 1.196 120.478 119.300 -0.030 0.000 2.440 73 C HA -0.014 3.111 4.460 -2.225 0.000 0.278 73 C C 2.634 177.609 174.990 -0.024 0.000 1.295 73 C CA 0.506 59.499 59.018 -0.042 0.000 1.738 73 C CB -1.154 26.556 27.740 -0.050 0.000 1.987 73 C HN 0.668 nan 8.230 nan 0.000 0.492 74 E N 0.936 121.121 120.200 -0.025 0.000 2.153 74 E HA -0.241 2.774 4.350 -2.225 0.000 0.194 74 E C 2.033 178.630 176.600 -0.004 0.000 0.988 74 E CA 1.285 57.671 56.400 -0.023 0.000 0.811 74 E CB -0.037 29.642 29.700 -0.035 0.000 0.746 74 E HN 0.590 nan 8.360 nan 0.000 0.466 75 E N 0.432 120.632 120.200 0.000 0.000 2.216 75 E HA -0.091 2.924 4.350 -2.225 0.000 0.192 75 E C 1.712 178.333 176.600 0.035 0.000 0.988 75 E CA 0.774 57.182 56.400 0.014 0.000 0.834 75 E CB -0.156 29.549 29.700 0.010 0.000 0.772 75 E HN 0.379 nan 8.360 nan 0.000 0.479 76 I N -0.107 120.482 120.570 0.031 0.000 2.202 76 I HA -0.209 2.626 4.170 -2.225 0.000 0.242 76 I C 2.071 178.243 176.117 0.092 0.000 1.091 76 I CA 0.902 62.231 61.300 0.049 0.000 1.368 76 I CB -0.127 37.867 38.000 -0.010 0.000 1.058 76 I HN 0.137 nan 8.210 nan 0.000 0.410 77 I N 0.651 121.282 120.570 0.103 0.000 2.353 77 I HA -0.249 2.586 4.170 -2.225 0.000 0.248 77 I C 2.076 178.343 176.117 0.250 0.000 1.119 77 I CA 1.077 62.490 61.300 0.188 0.000 1.417 77 I CB -0.374 37.736 38.000 0.184 0.000 1.078 77 I HN 0.226 nan 8.210 nan 0.000 0.421 78 N N 0.116 118.899 118.700 0.137 0.000 2.223 78 N HA -0.143 3.262 4.740 -2.225 0.000 0.185 78 N C 2.000 177.590 175.510 0.134 0.000 1.016 78 N CA 1.243 54.365 53.050 0.120 0.000 0.863 78 N CB -0.253 38.250 38.487 0.026 0.000 0.983 78 N HN 0.177 nan 8.380 nan 0.000 0.429 79 S N -0.402 115.354 115.700 0.093 0.000 2.383 79 S HA -0.102 3.033 4.470 -2.225 0.000 0.227 79 S C 2.184 176.790 174.600 0.010 0.000 1.026 79 S CA 0.591 58.817 58.200 0.043 0.000 0.981 79 S CB -0.399 62.827 63.200 0.043 0.000 0.818 79 S HN 0.538 nan 8.310 nan 0.000 0.472 80 C N 0.642 119.990 119.300 0.081 0.000 2.440 80 C HA -0.005 3.120 4.460 -2.225 0.000 0.278 80 C C 2.188 177.166 174.990 -0.020 0.000 1.295 80 C CA 0.449 59.505 59.018 0.062 0.000 1.738 80 C CB -1.638 26.173 27.740 0.118 0.000 1.987 80 C HN 0.587 nan 8.230 nan 0.000 0.492 81 F N 0.792 120.748 119.950 0.010 0.000 2.206 81 F HA 0.037 3.230 4.527 -2.224 0.000 0.298 81 F C 2.728 178.506 175.800 -0.036 0.000 1.090 81 F CA 1.422 59.421 58.000 -0.002 0.000 1.323 81 F CB -0.392 38.595 39.000 -0.023 0.000 1.028 81 F HN 0.123 nan 8.300 nan 0.000 0.492 82 R N -0.212 120.349 120.500 0.102 0.000 2.066 82 R HA -0.083 2.922 4.340 -2.225 0.000 0.232 82 R C 2.417 178.655 176.300 -0.103 0.000 1.131 82 R CA 1.173 57.278 56.100 0.008 0.000 0.955 82 R CB -0.704 29.589 30.300 -0.011 0.000 0.851 82 R HN 0.269 nan 8.270 nan 0.000 0.432 83 A N 0.293 122.947 122.820 -0.276 0.000 1.855 83 A HA -0.094 2.891 4.320 -2.225 0.000 0.215 83 A C 1.595 178.871 177.584 -0.513 0.000 1.191 83 A CA 1.215 52.887 52.037 -0.609 0.000 0.613 83 A CB -0.350 17.895 19.000 -1.259 0.000 0.829 83 A HN 0.315 nan 8.150 nan 0.000 0.442 84 F N -1.869 118.075 119.950 -0.011 0.000 2.682 84 F HA 0.390 3.584 4.527 -2.223 0.000 0.308 84 F C 1.734 177.493 175.800 -0.068 0.000 1.093 84 F CA 0.349 58.325 58.000 -0.040 0.000 1.244 84 F CB 0.655 39.624 39.000 -0.053 0.000 1.052 84 F HN 0.401 nan 8.300 nan 0.000 0.573 85 G N 2.019 110.859 108.800 0.066 0.000 2.162 85 G HA2 -0.299 2.326 3.960 -2.225 0.000 0.260 85 G HA3 -0.299 2.326 3.960 -2.225 0.000 0.260 85 G C 0.191 175.074 174.900 -0.028 0.000 0.976 85 G CA 0.436 45.578 45.100 0.070 0.000 0.655 85 G HN 0.537 nan 8.290 nan 0.000 0.533 86 R N -2.475 117.822 120.500 -0.338 0.000 2.741 86 R HA 0.637 3.642 4.340 -2.225 0.000 0.276 86 R C -1.595 174.156 176.300 -0.917 0.000 1.028 86 R CA -0.432 55.262 56.100 -0.677 0.000 0.865 86 R CB 0.753 30.916 30.300 -0.228 0.000 1.268 86 R HN 0.737 nan 8.270 nan 0.000 0.475 87 C N 1.711 120.487 119.300 -0.873 0.000 2.781 87 C HA 0.402 3.527 4.460 -2.225 0.000 0.348 87 C C -0.381 174.518 174.990 -0.152 0.000 1.051 87 C CA -0.331 58.429 59.018 -0.430 0.000 1.347 87 C CB 0.368 27.846 27.740 -0.438 0.000 1.846 87 C HN 1.007 nan 8.230 nan 0.000 0.473 88 D N 2.135 122.583 120.400 0.081 0.000 2.338 88 D HA 0.199 3.504 4.640 -2.225 0.000 0.208 88 D C 0.066 176.626 176.300 0.434 0.000 0.997 88 D CA 0.691 54.820 54.000 0.214 0.000 0.880 88 D CB 0.512 41.420 40.800 0.180 0.000 0.980 88 D HN 0.368 nan 8.370 nan 0.000 0.509 89 V N 1.315 121.452 119.914 0.371 0.000 2.686 89 V HA 0.396 3.181 4.120 -2.225 0.000 0.306 89 V C -1.418 174.713 176.094 0.060 0.000 1.065 89 V CA -1.019 61.366 62.300 0.142 0.000 0.894 89 V CB 2.522 34.306 31.823 -0.066 0.000 1.004 89 V HN -0.025 nan 8.190 nan 0.000 0.424 90 L N 6.271 127.337 121.223 -0.260 0.000 2.333 90 L HA 0.779 3.784 4.340 -2.225 0.000 0.280 90 L C -0.839 175.907 176.870 -0.206 0.000 1.004 90 L CA -0.065 54.637 54.840 -0.230 0.000 0.820 90 L CB 1.857 43.669 42.059 -0.412 0.000 1.247 90 L HN 0.420 nan 8.230 nan 0.000 0.416 91 V N 5.245 125.090 119.914 -0.116 0.000 2.334 91 V HA 0.423 3.208 4.120 -2.225 0.000 0.281 91 V C -0.124 175.932 176.094 -0.064 0.000 1.016 91 V CA -0.668 61.574 62.300 -0.097 0.000 0.832 91 V CB 1.181 32.957 31.823 -0.079 0.000 0.999 91 V HN 0.722 nan 8.190 nan 0.000 0.439 92 N N 4.058 122.716 118.700 -0.070 0.000 2.555 92 N HA 0.107 3.512 4.740 -2.225 0.000 0.244 92 N C 0.710 176.207 175.510 -0.021 0.000 1.114 92 N CA 0.159 53.181 53.050 -0.046 0.000 0.963 92 N CB 0.786 39.241 38.487 -0.054 0.000 1.276 92 N HN 0.789 nan 8.380 nan 0.000 0.510 93 N N 1.376 120.078 118.700 0.005 0.000 2.545 93 N HA 0.069 3.474 4.740 -2.225 0.000 0.190 93 N C 0.238 175.779 175.510 0.051 0.000 1.043 93 N CA -0.143 52.919 53.050 0.021 0.000 0.879 93 N CB 0.223 38.725 38.487 0.025 0.000 1.210 93 N HN 0.357 nan 8.380 nan 0.000 0.437 94 A N 0.371 123.242 122.820 0.084 0.000 2.565 94 A HA 0.364 3.349 4.320 -2.225 0.000 0.237 94 A C 0.033 177.679 177.584 0.103 0.000 1.053 94 A CA 0.636 52.746 52.037 0.121 0.000 0.755 94 A CB -0.223 18.886 19.000 0.182 0.000 0.980 94 A HN 0.362 nan 8.150 nan 0.000 0.506 95 S N 1.396 117.173 115.700 0.127 0.000 2.605 95 S HA 0.571 3.706 4.470 -2.225 0.000 0.279 95 S C -0.510 174.218 174.600 0.213 0.000 1.166 95 S CA 0.014 58.313 58.200 0.165 0.000 0.975 95 S CB 0.665 63.978 63.200 0.188 0.000 1.111 95 S HN 2.080 nan 8.310 nan 0.000 0.465 96 A N 3.721 126.677 122.820 0.227 0.000 2.388 96 A HA 0.758 3.743 4.320 -2.225 0.000 0.257 96 A C -0.668 177.102 177.584 0.311 0.000 1.095 96 A CA -0.296 51.901 52.037 0.266 0.000 0.791 96 A CB -0.001 19.140 19.000 0.234 0.000 1.029 96 A HN 1.398 nan 8.150 nan 0.000 0.489 97 F N 3.800 123.811 119.950 0.102 0.000 2.915 97 F HA 0.566 3.760 4.527 -2.222 0.000 0.350 97 F C -1.346 174.540 175.800 0.143 0.000 1.248 97 F CA -0.506 57.455 58.000 -0.064 0.000 1.084 97 F CB 1.067 39.939 39.000 -0.213 0.000 1.391 97 F HN 0.739 nan 8.300 nan 0.000 0.548 98 Y N 3.977 124.069 120.300 -0.348 0.000 2.641 98 Y HA 0.689 3.904 4.550 -2.224 0.000 0.333 98 Y C -3.204 172.263 175.900 -0.721 0.000 1.174 98 Y CA -2.954 54.910 58.100 -0.393 0.000 1.057 98 Y CB 0.519 38.867 38.460 -0.187 0.000 1.322 98 Y HN 0.234 nan 8.280 nan 0.000 0.457 99 P HA 0.163 nan 4.420 nan 0.000 0.271 99 P C -0.374 176.669 177.300 -0.428 0.000 1.216 99 P CA 0.032 62.425 63.100 -1.178 0.000 0.776 99 P CB 1.104 32.300 31.700 -0.841 0.000 0.881 100 T N -0.667 113.665 114.554 -0.370 0.000 3.317 100 T HA 0.419 3.434 4.350 -2.225 0.000 0.361 100 T C -2.790 171.840 174.700 -0.116 0.000 1.499 100 T CA -2.292 59.720 62.100 -0.146 0.000 1.529 100 T CB 0.110 68.918 68.868 -0.100 0.000 0.997 100 T HN 0.109 nan 8.240 nan 0.000 0.624 101 P HA 0.237 nan 4.420 nan 0.000 0.269 101 P C 0.651 177.930 177.300 -0.035 0.000 1.209 101 P CA -0.663 62.397 63.100 -0.068 0.000 0.776 101 P CB 0.707 32.372 31.700 -0.058 0.000 0.876 102 L N 2.405 123.616 121.223 -0.020 0.000 2.156 102 L HA 0.008 3.013 4.340 -2.225 0.000 0.208 102 L C 1.207 178.072 176.870 -0.008 0.000 1.095 102 L CA 1.262 56.096 54.840 -0.010 0.000 0.770 102 L CB -0.637 41.421 42.059 -0.002 0.000 0.914 102 L HN 0.272 nan 8.230 nan 0.000 0.439 114 K N 1.908 122.273 120.400 -0.057 0.000 2.469 114 K HA 0.363 3.348 4.320 -2.225 0.000 0.274 114 K C 1.214 177.809 176.600 -0.007 0.000 0.983 114 K CA 0.609 56.876 56.287 -0.033 0.000 0.974 114 K CB 0.593 33.066 32.500 -0.045 0.000 0.913 114 K HN 0.329 nan 8.250 nan 0.000 0.493 115 T N -1.321 113.236 114.554 0.005 0.000 2.898 115 T HA 0.006 3.021 4.350 -2.225 0.000 0.301 115 T C 1.189 175.904 174.700 0.026 0.000 1.049 115 T CA -0.844 61.263 62.100 0.012 0.000 1.095 115 T CB 1.296 70.170 68.868 0.011 0.000 0.976 115 T HN 0.322 nan 8.240 nan 0.000 0.539 116 V N 1.781 121.709 119.914 0.022 0.000 2.594 116 V HA -0.134 2.651 4.120 -2.225 0.000 0.253 116 V C 2.674 178.787 176.094 0.032 0.000 1.069 116 V CA 2.258 64.576 62.300 0.029 0.000 1.082 116 V CB -0.993 30.839 31.823 0.016 0.000 0.680 116 V HN 1.007 nan 8.190 nan 0.000 0.469 117 E N -0.985 119.230 120.200 0.026 0.000 2.150 117 E HA -0.179 2.836 4.350 -2.225 0.000 0.193 117 E C 1.969 178.591 176.600 0.037 0.000 0.985 117 E CA 1.737 58.152 56.400 0.025 0.000 0.814 117 E CB -0.865 28.846 29.700 0.018 0.000 0.752 117 E HN 0.579 nan 8.360 nan 0.000 0.466 118 T N 1.670 116.251 114.554 0.045 0.000 2.770 118 T HA -0.116 2.899 4.350 -2.225 0.000 0.263 118 T C 1.972 176.734 174.700 0.103 0.000 1.039 118 T CA 1.473 63.610 62.100 0.062 0.000 1.142 118 T CB -0.148 68.751 68.868 0.050 0.000 0.868 118 T HN 0.242 nan 8.240 nan 0.000 0.435 119 Q N 0.437 120.313 119.800 0.126 0.000 2.045 119 Q HA -0.121 2.884 4.340 -2.225 0.000 0.206 119 Q C 2.545 178.601 176.000 0.094 0.000 0.991 119 Q CA 1.446 57.363 55.803 0.192 0.000 0.851 119 Q CB -0.632 28.213 28.738 0.178 0.000 0.911 119 Q HN 0.318 nan 8.270 nan 0.000 0.418 120 V N 1.066 121.012 119.914 0.053 0.000 2.252 120 V HA -0.337 2.448 4.120 -2.225 0.000 0.249 120 V C 2.310 178.423 176.094 0.031 0.000 1.056 120 V CA 2.008 64.323 62.300 0.026 0.000 1.022 120 V CB -1.094 30.740 31.823 0.017 0.000 0.641 120 V HN 0.465 nan 8.190 nan 0.000 0.445 121 A N -0.725 122.121 122.820 0.043 0.000 1.902 121 A HA -0.254 2.731 4.320 -2.225 0.000 0.217 121 A C 2.180 179.793 177.584 0.049 0.000 1.181 121 A CA 2.026 54.087 52.037 0.040 0.000 0.623 121 A CB -0.458 18.566 19.000 0.039 0.000 0.818 121 A HN 0.655 nan 8.150 nan 0.000 0.443 122 E N -0.441 119.808 120.200 0.082 0.000 2.046 122 E HA -0.087 2.928 4.350 -2.225 0.000 0.190 122 E C 2.004 178.650 176.600 0.076 0.000 0.982 122 E CA 1.170 57.633 56.400 0.104 0.000 0.800 122 E CB -0.222 29.606 29.700 0.215 0.000 0.756 122 E HN 0.609 nan 8.360 nan 0.000 0.449 123 L N 0.626 121.871 121.223 0.037 0.000 2.095 123 L HA -0.116 2.889 4.340 -2.225 0.000 0.204 123 L C 2.293 179.174 176.870 0.017 0.000 1.080 123 L CA 0.469 55.310 54.840 0.003 0.000 0.759 123 L CB -0.156 41.846 42.059 -0.094 0.000 0.914 123 L HN 0.173 nan 8.230 nan 0.000 0.439 124 I N -0.045 120.529 120.570 0.007 0.000 2.500 124 I HA -0.068 2.767 4.170 -2.225 0.000 0.252 124 I C 2.596 178.718 176.117 0.009 0.000 1.142 124 I CA 1.323 62.622 61.300 -0.002 0.000 1.451 124 I CB -1.870 36.126 38.000 -0.008 0.000 1.093 124 I HN 0.212 nan 8.210 nan 0.000 0.430 125 G N 1.413 110.225 108.800 0.020 0.000 2.433 125 G HA2 -0.289 2.336 3.960 -2.225 0.000 0.216 125 G HA3 -0.289 2.336 3.960 -2.225 0.000 0.216 125 G C 1.752 176.666 174.900 0.023 0.000 1.186 125 G CA 1.889 47.003 45.100 0.022 0.000 0.779 125 G HN 0.457 nan 8.290 nan 0.000 0.543 126 T N -0.792 113.781 114.554 0.031 0.000 2.737 126 T HA -0.081 2.934 4.350 -2.225 0.000 0.265 126 T C 2.025 176.748 174.700 0.037 0.000 1.038 126 T CA 1.395 63.518 62.100 0.038 0.000 1.144 126 T CB -0.312 68.599 68.868 0.072 0.000 0.866 126 T HN 0.220 nan 8.240 nan 0.000 0.434 127 N N 1.289 120.009 118.700 0.033 0.000 2.463 127 N HA 0.291 3.696 4.740 -2.225 0.000 0.181 127 N C 1.534 177.036 175.510 -0.014 0.000 1.078 127 N CA 0.990 54.042 53.050 0.002 0.000 0.902 127 N CB 0.268 38.728 38.487 -0.045 0.000 0.970 127 N HN 0.671 nan 8.380 nan 0.000 0.451 128 A N 0.070 122.892 122.820 0.004 0.000 1.786 128 A HA 0.291 3.276 4.320 -2.225 0.000 0.208 128 A C 1.847 179.468 177.584 0.062 0.000 1.787 128 A CA -0.216 51.829 52.037 0.013 0.000 1.125 128 A CB -0.151 18.841 19.000 -0.014 0.000 1.082 128 A HN -0.014 nan 8.150 nan 0.000 0.534 129 I N 0.918 121.523 120.570 0.058 0.000 2.202 129 I HA -0.186 2.649 4.170 -2.225 0.000 0.242 129 I C 2.950 179.152 176.117 0.143 0.000 1.091 129 I CA 1.240 62.609 61.300 0.116 0.000 1.368 129 I CB -0.361 37.681 38.000 0.070 0.000 1.058 129 I HN 0.367 nan 8.210 nan 0.000 0.410 130 A N 1.516 124.374 122.820 0.064 0.000 1.859 130 A HA -0.162 2.823 4.320 -2.225 0.000 0.217 130 A C 0.120 177.712 177.584 0.015 0.000 1.198 130 A CA 2.047 54.097 52.037 0.020 0.000 0.629 130 A CB -2.105 16.882 19.000 -0.020 0.000 0.830 130 A HN 0.254 nan 8.150 nan 0.000 0.446 131 P HA -0.197 nan 4.420 nan 0.000 0.217 131 P C 1.436 178.764 177.300 0.048 0.000 1.151 131 P CA 1.405 64.513 63.100 0.013 0.000 0.849 131 P CB -0.164 31.548 31.700 0.019 0.000 0.787 132 F N -0.058 119.875 119.950 -0.028 0.000 2.113 132 F HA -0.116 3.075 4.527 -2.227 0.000 0.297 132 F C 1.898 177.692 175.800 -0.009 0.000 1.103 132 F CA 1.444 59.433 58.000 -0.018 0.000 1.248 132 F CB -0.964 38.028 39.000 -0.014 0.000 0.999 132 F HN -0.251 nan 8.300 nan 0.000 0.475 133 L N -0.214 120.890 121.223 -0.198 0.000 2.072 133 L HA -0.176 2.829 4.340 -2.225 0.000 0.205 133 L C 2.498 179.244 176.870 -0.207 0.000 1.079 133 L CA 0.946 55.610 54.840 -0.293 0.000 0.752 133 L CB -0.779 41.235 42.059 -0.075 0.000 0.906 133 L HN 0.201 nan 8.230 nan 0.000 0.436 134 L N -0.713 120.442 121.223 -0.114 0.000 2.042 134 L HA -0.228 2.777 4.340 -2.225 0.000 0.210 134 L C 2.653 179.499 176.870 -0.039 0.000 1.076 134 L CA 1.597 56.402 54.840 -0.059 0.000 0.749 134 L CB -0.954 41.074 42.059 -0.052 0.000 0.893 134 L HN 0.265 nan 8.230 nan 0.000 0.432 135 T N -0.500 113.994 114.554 -0.100 0.000 2.684 135 T HA -0.274 2.741 4.350 -2.225 0.000 0.267 135 T C 1.936 176.592 174.700 -0.073 0.000 1.036 135 T CA 1.539 63.591 62.100 -0.080 0.000 1.148 135 T CB -0.209 68.603 68.868 -0.093 0.000 0.863 135 T HN 0.218 nan 8.240 nan 0.000 0.436 136 M N 0.916 120.366 119.600 -0.249 0.000 2.073 136 M HA -0.158 2.986 4.480 -2.225 0.000 0.258 136 M C 2.622 178.850 176.300 -0.119 0.000 1.070 136 M CA 1.630 56.782 55.300 -0.247 0.000 1.103 136 M CB -0.369 31.985 32.600 -0.410 0.000 1.321 136 M HN 0.219 nan 8.290 nan 0.000 0.405 137 S N 0.115 115.765 115.700 -0.084 0.000 2.355 137 S HA -0.143 2.992 4.470 -2.225 0.000 0.222 137 S C 1.548 176.162 174.600 0.022 0.000 1.031 137 S CA 1.197 59.371 58.200 -0.043 0.000 0.993 137 S CB -0.602 62.583 63.200 -0.025 0.000 0.859 137 S HN 0.449 nan 8.310 nan 0.000 0.453 138 F N 2.704 122.630 119.950 -0.040 0.000 2.063 138 F HA -0.312 2.881 4.527 -2.223 0.000 0.298 138 F C 2.392 178.187 175.800 -0.009 0.000 1.109 138 F CA 1.560 59.571 58.000 0.019 0.000 1.212 138 F CB -0.687 38.316 39.000 0.006 0.000 0.973 138 F HN 0.192 nan 8.300 nan 0.000 0.480 139 A N -0.298 122.621 122.820 0.165 0.000 1.877 139 A HA -0.242 2.743 4.320 -2.225 0.000 0.216 139 A C 2.095 179.575 177.584 -0.174 0.000 1.186 139 A CA 1.835 53.869 52.037 -0.004 0.000 0.620 139 A CB -0.940 18.048 19.000 -0.020 0.000 0.822 139 A HN 0.638 nan 8.150 nan 0.000 0.443 140 Q N -1.014 118.691 119.800 -0.158 0.000 2.124 140 Q HA -0.114 2.891 4.340 -2.225 0.000 0.202 140 Q C 2.079 177.950 176.000 -0.215 0.000 0.977 140 Q CA 1.008 56.698 55.803 -0.187 0.000 0.850 140 Q CB -0.143 28.504 28.738 -0.151 0.000 0.901 140 Q HN 0.391 nan 8.270 nan 0.000 0.429 141 R N 0.504 120.858 120.500 -0.243 0.000 2.280 141 R HA 0.024 3.028 4.340 -2.225 0.000 0.207 141 R C 0.754 176.881 176.300 -0.288 0.000 1.043 141 R CA 0.554 56.428 56.100 -0.376 0.000 1.006 141 R CB -0.006 29.942 30.300 -0.587 0.000 0.885 141 R HN 0.359 nan 8.270 nan 0.000 0.467 154 L N 1.592 122.892 121.223 0.129 0.000 2.292 154 L HA 0.713 3.718 4.340 -2.225 0.000 0.284 154 L C 0.378 177.347 176.870 0.165 0.000 1.065 154 L CA -0.379 54.592 54.840 0.218 0.000 0.806 154 L CB 1.368 43.589 42.059 0.269 0.000 1.175 154 L HN 0.599 nan 8.230 nan 0.000 0.431 155 S N 3.418 119.190 115.700 0.120 0.000 2.537 155 S HA 0.708 3.843 4.470 -2.225 0.000 0.271 155 S C -1.050 173.420 174.600 -0.216 0.000 1.148 155 S CA -0.877 57.301 58.200 -0.036 0.000 0.868 155 S CB 1.427 64.601 63.200 -0.043 0.000 1.115 155 S HN 0.406 nan 8.310 nan 0.000 0.461 156 I N 1.902 122.312 120.570 -0.267 0.000 2.441 156 I HA 0.629 3.464 4.170 -2.225 0.000 0.295 156 I C -1.011 174.988 176.117 -0.196 0.000 0.994 156 I CA -1.155 59.942 61.300 -0.339 0.000 1.144 156 I CB 2.149 39.919 38.000 -0.384 0.000 1.314 156 I HN 0.515 nan 8.210 nan 0.000 0.445 157 V N 5.435 125.245 119.914 -0.174 0.000 2.443 157 V HA 0.372 3.157 4.120 -2.225 0.000 0.293 157 V C -0.530 175.505 176.094 -0.097 0.000 1.021 157 V CA -0.802 61.428 62.300 -0.117 0.000 0.848 157 V CB 1.660 33.421 31.823 -0.103 0.000 0.998 157 V HN 0.636 nan 8.190 nan 0.000 0.424 158 N N 4.242 122.896 118.700 -0.077 0.000 2.421 158 N HA 0.511 3.916 4.740 -2.225 0.000 0.285 158 N C -0.686 174.794 175.510 -0.050 0.000 1.027 158 N CA -0.475 52.538 53.050 -0.061 0.000 0.918 158 N CB 2.396 40.849 38.487 -0.055 0.000 1.152 158 N HN 0.468 nan 8.380 nan 0.000 0.485 159 L N 2.322 123.520 121.223 -0.042 0.000 2.385 159 L HA 0.196 3.201 4.340 -2.225 0.000 0.281 159 L C 0.444 177.288 176.870 -0.044 0.000 1.106 159 L CA -0.031 54.787 54.840 -0.038 0.000 0.856 159 L CB 0.014 42.057 42.059 -0.028 0.000 1.186 159 L HN 0.537 nan 8.230 nan 0.000 0.453 160 C N 1.360 120.628 119.300 -0.053 0.000 2.269 160 C HA 0.570 3.695 4.460 -2.225 0.000 0.358 160 C C 0.060 175.010 174.990 -0.066 0.000 2.879 160 C CA -0.458 58.517 59.018 -0.073 0.000 1.858 160 C CB 1.191 28.883 27.740 -0.080 0.000 2.419 160 C HN 0.753 nan 8.230 nan 0.000 0.366 161 D N -1.214 119.138 120.400 -0.081 0.000 2.763 161 D HA 0.452 3.756 4.640 -2.225 0.000 0.235 161 D C 0.208 176.472 176.300 -0.060 0.000 1.334 161 D CA -0.204 53.761 54.000 -0.058 0.000 0.950 161 D CB 1.476 42.256 40.800 -0.033 0.000 1.433 161 D HN 0.548 nan 8.370 nan 0.000 0.580 162 A N 3.883 126.676 122.820 -0.045 0.000 2.125 162 A HA -0.086 2.899 4.320 -2.225 0.000 0.219 162 A C 1.432 179.010 177.584 -0.011 0.000 1.156 162 A CA 0.939 52.958 52.037 -0.030 0.000 0.671 162 A CB -0.233 18.754 19.000 -0.021 0.000 0.794 162 A HN 0.568 nan 8.150 nan 0.000 0.459 163 M N -0.664 118.934 119.600 -0.003 0.000 2.475 163 M HA 0.159 3.304 4.480 -2.225 0.000 0.261 163 M C 1.511 177.836 176.300 0.042 0.000 1.177 163 M CA 0.048 55.370 55.300 0.036 0.000 0.979 163 M CB -0.523 32.111 32.600 0.056 0.000 1.482 163 M HN 0.213 nan 8.290 nan 0.000 0.484 164 V N 1.235 121.140 119.914 -0.016 0.000 2.594 164 V HA -0.195 2.590 4.120 -2.225 0.000 0.253 164 V C 1.126 177.254 176.094 0.057 0.000 1.069 164 V CA 1.939 64.208 62.300 -0.052 0.000 1.082 164 V CB -0.079 31.576 31.823 -0.280 0.000 0.680 164 V HN 0.351 nan 8.190 nan 0.000 0.469 165 D N -0.658 119.782 120.400 0.067 0.000 2.369 165 D HA 0.134 3.439 4.640 -2.225 0.000 0.211 165 D C 0.597 176.962 176.300 0.108 0.000 1.077 165 D CA 0.245 54.322 54.000 0.128 0.000 0.842 165 D CB 0.450 41.312 40.800 0.104 0.000 0.947 165 D HN 0.533 nan 8.370 nan 0.000 0.509 166 Q N 1.063 120.925 119.800 0.103 0.000 3.048 166 Q HA 0.212 3.217 4.340 -2.225 0.000 0.337 166 Q C -2.453 173.628 176.000 0.135 0.000 0.845 166 Q CA -1.295 54.574 55.803 0.110 0.000 0.942 166 Q CB 2.232 31.032 28.738 0.102 0.000 1.454 166 Q HN 0.061 nan 8.270 nan 0.000 0.392 167 P HA 0.062 nan 4.420 nan 0.000 0.272 167 P C -0.198 177.214 177.300 0.188 0.000 1.240 167 P CA -0.328 62.875 63.100 0.171 0.000 0.791 167 P CB 0.849 32.662 31.700 0.189 0.000 0.978 168 C N 0.980 120.390 119.300 0.184 0.000 2.657 168 C HA 0.281 3.406 4.460 -2.225 0.000 0.404 168 C C 1.177 176.356 174.990 0.314 0.000 1.291 168 C CA -0.504 58.648 59.018 0.223 0.000 2.218 168 C CB -0.979 26.788 27.740 0.045 0.000 2.687 168 C HN 0.590 nan 8.230 nan 0.000 0.634 169 M N 2.913 122.690 119.600 0.294 0.000 2.269 169 M HA 0.391 3.536 4.480 -2.225 0.000 0.350 169 M C 0.908 177.382 176.300 0.291 0.000 1.429 169 M CA 1.490 56.935 55.300 0.241 0.000 1.063 169 M CB -0.382 32.320 32.600 0.170 0.000 1.841 169 M HN 1.274 nan 8.290 nan 0.000 0.455 170 A N 4.013 126.935 122.820 0.170 0.000 3.028 170 A HA -0.215 2.770 4.320 -2.225 0.000 0.248 170 A C 0.159 177.688 177.584 -0.091 0.000 1.316 170 A CA 1.126 53.179 52.037 0.026 0.000 1.003 170 A CB -2.721 16.249 19.000 -0.049 0.000 1.148 170 A HN 0.776 nan 8.150 nan 0.000 0.828 171 F N 0.762 120.726 119.950 0.024 0.000 2.975 171 F HA 0.345 3.538 4.527 -2.223 0.000 0.311 171 F C 1.714 177.555 175.800 0.068 0.000 1.239 171 F CA 0.741 58.751 58.000 0.016 0.000 1.282 171 F CB 0.307 39.330 39.000 0.038 0.000 1.071 171 F HN 0.199 nan 8.300 nan 0.000 0.516 172 S N 0.348 116.120 115.700 0.121 0.000 2.351 172 S HA -0.187 2.948 4.470 -2.225 0.000 0.220 172 S C 2.270 176.914 174.600 0.075 0.000 1.035 172 S CA 1.479 59.731 58.200 0.088 0.000 1.031 172 S CB -0.222 62.998 63.200 0.034 0.000 0.928 172 S HN 0.472 nan 8.310 nan 0.000 0.433 173 L N -0.344 120.900 121.223 0.035 0.000 2.017 173 L HA -0.140 2.865 4.340 -2.225 0.000 0.208 173 L C 2.332 179.229 176.870 0.045 0.000 1.073 173 L CA 1.726 56.573 54.840 0.012 0.000 0.745 173 L CB -0.607 41.431 42.059 -0.036 0.000 0.894 173 L HN 0.400 nan 8.230 nan 0.000 0.432 174 Y N 0.974 121.261 120.300 -0.021 0.000 2.081 174 Y HA -0.356 2.859 4.550 -2.226 0.000 0.280 174 Y C 2.520 178.480 175.900 0.100 0.000 1.163 174 Y CA 2.183 60.316 58.100 0.055 0.000 1.135 174 Y CB -0.552 38.007 38.460 0.164 0.000 0.970 174 Y HN 0.222 nan 8.280 nan 0.000 0.498 175 N N -0.323 118.428 118.700 0.084 0.000 2.223 175 N HA -0.210 3.195 4.740 -2.225 0.000 0.185 175 N C 1.779 177.293 175.510 0.006 0.000 1.016 175 N CA 1.475 54.538 53.050 0.021 0.000 0.863 175 N CB -0.165 38.427 38.487 0.175 0.000 0.983 175 N HN 0.482 nan 8.380 nan 0.000 0.429 176 M N -0.142 119.461 119.600 0.006 0.000 2.132 176 M HA -0.036 3.109 4.480 -2.225 0.000 0.263 176 M C 2.337 178.621 176.300 -0.026 0.000 1.065 176 M CA 1.430 56.733 55.300 0.005 0.000 1.122 176 M CB -0.359 32.236 32.600 -0.008 0.000 1.365 176 M HN 0.170 nan 8.290 nan 0.000 0.411 177 G N 0.611 109.358 108.800 -0.089 0.000 2.433 177 G HA2 -0.195 2.430 3.960 -2.225 0.000 0.216 177 G HA3 -0.195 2.430 3.960 -2.225 0.000 0.216 177 G C 1.643 176.456 174.900 -0.145 0.000 1.186 177 G CA 0.726 45.760 45.100 -0.109 0.000 0.779 177 G HN 0.215 nan 8.290 nan 0.000 0.543 178 K N 0.149 120.383 120.400 -0.277 0.000 2.097 178 K HA -0.076 2.909 4.320 -2.225 0.000 0.206 178 K C 2.095 178.601 176.600 -0.157 0.000 1.049 178 K CA 0.875 57.002 56.287 -0.267 0.000 0.933 178 K CB -0.618 31.632 32.500 -0.418 0.000 0.717 178 K HN 0.398 nan 8.250 nan 0.000 0.442 179 H N 0.294 119.291 119.070 -0.121 0.000 2.389 179 H HA 0.018 3.241 4.556 -2.222 0.000 0.299 179 H C 1.864 177.154 175.328 -0.064 0.000 1.081 179 H CA 1.401 57.406 56.048 -0.073 0.000 1.345 179 H CB 0.211 29.941 29.762 -0.054 0.000 1.393 179 H HN 0.182 nan 8.280 nan 0.000 0.520 180 A N 0.929 123.781 122.820 0.054 0.000 1.940 180 A HA -0.154 2.831 4.320 -2.225 0.000 0.219 180 A C 2.468 180.045 177.584 -0.011 0.000 1.176 180 A CA 1.248 53.288 52.037 0.005 0.000 0.631 180 A CB -0.719 18.268 19.000 -0.022 0.000 0.814 180 A HN 0.306 nan 8.150 nan 0.000 0.446 181 L N -0.126 121.077 121.223 -0.034 0.000 2.083 181 L HA -0.100 2.905 4.340 -2.225 0.000 0.209 181 L C 2.444 179.291 176.870 -0.038 0.000 1.083 181 L CA 1.684 56.501 54.840 -0.038 0.000 0.752 181 L CB -0.557 41.463 42.059 -0.065 0.000 0.899 181 L HN 0.175 nan 8.230 nan 0.000 0.433 182 V N -0.162 119.718 119.914 -0.057 0.000 2.287 182 V HA -0.247 2.538 4.120 -2.225 0.000 0.248 182 V C 2.602 178.687 176.094 -0.014 0.000 1.053 182 V CA 1.840 64.108 62.300 -0.054 0.000 1.027 182 V CB -1.617 30.146 31.823 -0.098 0.000 0.646 182 V HN 0.612 nan 8.190 nan 0.000 0.447 183 G N -0.228 108.577 108.800 0.008 0.000 2.440 183 G HA2 -0.266 2.359 3.960 -2.225 0.000 0.218 183 G HA3 -0.266 2.359 3.960 -2.225 0.000 0.218 183 G C 1.584 176.491 174.900 0.011 0.000 1.154 183 G CA 1.252 46.360 45.100 0.013 0.000 0.767 183 G HN 0.454 nan 8.290 nan 0.000 0.552 184 L N 0.885 122.116 121.223 0.013 0.000 2.027 184 L HA 0.036 3.041 4.340 -2.225 0.000 0.206 184 L C 2.895 179.783 176.870 0.029 0.000 1.074 184 L CA 2.631 57.495 54.840 0.041 0.000 0.745 184 L CB -1.099 41.000 42.059 0.066 0.000 0.898 184 L HN 0.183 nan 8.230 nan 0.000 0.433 185 T N -0.252 114.304 114.554 0.003 0.000 2.653 185 T HA -0.289 2.726 4.350 -2.225 0.000 0.268 185 T C 1.807 176.503 174.700 -0.006 0.000 1.035 185 T CA 2.235 64.328 62.100 -0.012 0.000 1.154 185 T CB -0.288 68.563 68.868 -0.027 0.000 0.862 185 T HN 0.539 nan 8.240 nan 0.000 0.441 186 Q N 0.309 120.109 119.800 -0.001 0.000 2.096 186 Q HA 0.028 3.033 4.340 -2.225 0.000 0.197 186 Q C 2.800 178.806 176.000 0.010 0.000 0.964 186 Q CA 1.206 57.009 55.803 0.000 0.000 0.838 186 Q CB -0.087 28.651 28.738 0.001 0.000 0.906 186 Q HN 0.418 nan 8.270 nan 0.000 0.444 187 S N 1.211 116.924 115.700 0.021 0.000 2.368 187 S HA -0.123 3.012 4.470 -2.225 0.000 0.224 187 S C 2.104 176.734 174.600 0.050 0.000 1.029 187 S CA 1.034 59.255 58.200 0.035 0.000 0.988 187 S CB -0.234 62.992 63.200 0.042 0.000 0.838 187 S HN 0.467 nan 8.310 nan 0.000 0.462 188 A N 1.877 124.731 122.820 0.056 0.000 1.873 188 A HA 0.202 3.187 4.320 -2.225 0.000 0.215 188 A C 2.405 180.015 177.584 0.043 0.000 1.186 188 A CA 1.569 53.643 52.037 0.061 0.000 0.616 188 A CB -1.277 17.753 19.000 0.050 0.000 0.823 188 A HN 0.495 nan 8.150 nan 0.000 0.442 189 A N -0.260 122.570 122.820 0.015 0.000 1.915 189 A HA -0.208 2.777 4.320 -2.225 0.000 0.220 189 A C 2.160 179.744 177.584 0.000 0.000 1.198 189 A CA 2.052 54.087 52.037 -0.002 0.000 0.647 189 A CB -0.668 18.320 19.000 -0.020 0.000 0.825 189 A HN 0.533 nan 8.150 nan 0.000 0.456 190 L N -0.358 120.868 121.223 0.005 0.000 2.072 190 L HA -0.061 2.944 4.340 -2.225 0.000 0.205 190 L C 2.214 179.091 176.870 0.012 0.000 1.079 190 L CA 2.566 57.406 54.840 -0.001 0.000 0.752 190 L CB -1.145 40.916 42.059 0.004 0.000 0.906 190 L HN 0.680 nan 8.230 nan 0.000 0.436 191 E N -0.736 119.491 120.200 0.045 0.000 2.158 191 E HA -0.136 2.879 4.350 -2.225 0.000 0.191 191 E C 2.091 178.767 176.600 0.126 0.000 0.982 191 E CA 0.566 57.012 56.400 0.078 0.000 0.823 191 E CB 0.117 29.882 29.700 0.107 0.000 0.766 191 E HN 0.516 nan 8.360 nan 0.000 0.468 192 L N -0.072 121.236 121.223 0.142 0.000 2.567 192 L HA 0.212 3.217 4.340 -2.225 0.000 0.225 192 L C 2.248 179.206 176.870 0.145 0.000 1.119 192 L CA 0.238 55.231 54.840 0.256 0.000 0.871 192 L CB 0.085 42.270 42.059 0.210 0.000 1.036 192 L HN 0.125 nan 8.230 nan 0.000 0.459 193 A N 1.251 124.087 122.820 0.026 0.000 1.972 193 A HA -0.075 2.910 4.320 -2.225 0.000 0.219 193 A C -0.139 177.393 177.584 -0.086 0.000 1.169 193 A CA 1.246 53.267 52.037 -0.027 0.000 0.635 193 A CB -1.466 17.500 19.000 -0.057 0.000 0.810 193 A HN 0.278 nan 8.150 nan 0.000 0.446 194 P HA -0.094 nan 4.420 nan 0.000 0.225 194 P C 0.249 177.318 177.300 -0.385 0.000 1.148 194 P CA 0.863 63.765 63.100 -0.330 0.000 0.779 194 P CB -0.189 31.213 31.700 -0.495 0.000 0.780 195 Y N -1.599 118.712 120.300 0.020 0.000 2.461 195 Y HA 0.336 3.550 4.550 -2.227 0.000 0.277 195 Y C 1.844 177.766 175.900 0.036 0.000 1.182 195 Y CA 0.121 58.239 58.100 0.029 0.000 1.276 195 Y CB -0.465 38.018 38.460 0.038 0.000 1.087 195 Y HN -0.040 nan 8.280 nan 0.000 0.519 196 G N 1.365 110.226 108.800 0.103 0.000 2.168 196 G HA2 -0.320 2.304 3.960 -2.225 0.000 0.257 196 G HA3 -0.320 2.305 3.960 -2.225 0.000 0.257 196 G C -0.026 174.940 174.900 0.109 0.000 0.997 196 G CA 0.172 45.321 45.100 0.082 0.000 0.708 196 G HN 0.399 nan 8.290 nan 0.000 0.520 197 I N 0.894 121.553 120.570 0.148 0.000 2.304 197 I HA 0.355 3.190 4.170 -2.225 0.000 0.291 197 I C 0.895 177.056 176.117 0.073 0.000 1.018 197 I CA -0.671 60.723 61.300 0.157 0.000 1.260 197 I CB 0.844 38.993 38.000 0.250 0.000 1.390 197 I HN 0.016 nan 8.210 nan 0.000 0.475 198 R N 5.230 125.748 120.500 0.030 0.000 2.349 198 R HA 0.621 3.626 4.340 -2.225 0.000 0.299 198 R C -1.002 175.270 176.300 -0.048 0.000 1.027 198 R CA -0.693 55.394 56.100 -0.022 0.000 0.958 198 R CB 1.778 32.053 30.300 -0.042 0.000 1.047 198 R HN 0.352 nan 8.270 nan 0.000 0.468 199 V N 3.838 123.721 119.914 -0.051 0.000 2.444 199 V HA 0.384 3.169 4.120 -2.225 0.000 0.294 199 V C -0.292 175.766 176.094 -0.060 0.000 1.022 199 V CA -0.807 61.453 62.300 -0.067 0.000 0.850 199 V CB 1.397 33.192 31.823 -0.047 0.000 0.992 199 V HN 0.803 nan 8.190 nan 0.000 0.426 200 N N 2.137 120.795 118.700 -0.069 0.000 2.831 200 N HA 0.755 4.160 4.740 -2.225 0.000 0.276 200 N C -0.431 175.049 175.510 -0.051 0.000 1.416 200 N CA -0.396 52.623 53.050 -0.053 0.000 0.799 200 N CB 2.736 41.191 38.487 -0.052 0.000 1.554 200 N HN 0.799 nan 8.380 nan 0.000 0.541 201 G N -0.429 108.351 108.800 -0.034 0.000 2.620 201 G HA2 0.566 3.191 3.960 -2.225 0.000 0.301 201 G HA3 0.566 3.191 3.960 -2.225 0.000 0.301 201 G C -1.463 173.425 174.900 -0.020 0.000 1.347 201 G CA -0.274 44.806 45.100 -0.035 0.000 0.971 201 G HN 0.240 nan 8.290 nan 0.000 0.488 202 V N 0.782 120.681 119.914 -0.024 0.000 2.448 202 V HA 0.692 3.477 4.120 -2.225 0.000 0.295 202 V C 0.234 176.310 176.094 -0.029 0.000 1.025 202 V CA -0.653 61.638 62.300 -0.015 0.000 0.859 202 V CB 1.540 33.356 31.823 -0.011 0.000 0.988 202 V HN 1.136 nan 8.190 nan 0.000 0.431 203 A N 7.622 130.426 122.820 -0.028 0.000 2.511 203 A HA 0.785 3.770 4.320 -2.225 0.000 0.340 203 A C -2.733 174.827 177.584 -0.040 0.000 1.396 203 A CA -1.642 50.372 52.037 -0.039 0.000 0.887 203 A CB 0.439 19.415 19.000 -0.041 0.000 1.145 203 A HN 0.587 nan 8.150 nan 0.000 0.497 204 P HA 0.217 nan 4.420 nan 0.000 0.271 204 P C 1.023 178.278 177.300 -0.074 0.000 1.216 204 P CA 0.321 63.382 63.100 -0.065 0.000 0.776 204 P CB 1.371 33.019 31.700 -0.087 0.000 0.881 205 G N 1.950 110.711 108.800 -0.066 0.000 2.535 205 G HA2 0.074 2.699 3.960 -2.225 0.000 0.210 205 G HA3 0.074 2.699 3.960 -2.225 0.000 0.210 205 G C -0.404 174.414 174.900 -0.137 0.000 1.593 205 G CA 0.152 45.212 45.100 -0.066 0.000 0.948 205 G HN 0.442 nan 8.290 nan 0.000 0.476 206 V N 0.892 120.734 119.914 -0.119 0.000 2.347 206 V HA 0.558 3.343 4.120 -2.225 0.000 0.280 206 V C 0.262 176.279 176.094 -0.129 0.000 1.021 206 V CA -0.221 61.968 62.300 -0.185 0.000 0.847 206 V CB 1.022 32.771 31.823 -0.124 0.000 0.990 206 V HN 0.536 nan 8.190 nan 0.000 0.444 207 S N 4.455 120.058 115.700 -0.161 0.000 3.362 207 S HA 0.598 3.733 4.470 -2.225 0.000 0.235 207 S C -0.022 174.507 174.600 -0.120 0.000 1.026 207 S CA -0.698 57.433 58.200 -0.116 0.000 1.257 207 S CB 0.512 63.646 63.200 -0.110 0.000 1.187 207 S HN 0.524 nan 8.310 nan 0.000 0.660 208 L N 2.510 123.672 121.223 -0.102 0.000 2.628 208 L HA 0.084 3.089 4.340 -2.225 0.000 0.274 208 L C -0.546 176.245 176.870 -0.131 0.000 1.209 208 L CA -0.000 54.785 54.840 -0.092 0.000 0.930 208 L CB -0.371 41.645 42.059 -0.071 0.000 1.183 208 L HN 0.443 nan 8.230 nan 0.000 0.492 209 L N 6.004 127.159 121.223 -0.113 0.000 2.418 209 L HA 0.315 3.320 4.340 -2.225 0.000 0.265 209 L C -1.783 175.034 176.870 -0.089 0.000 1.143 209 L CA -1.869 52.889 54.840 -0.138 0.000 0.809 209 L CB 0.022 42.020 42.059 -0.103 0.000 1.124 209 L HN 0.392 nan 8.230 nan 0.000 0.456 210 P HA -0.113 nan 4.420 nan 0.000 0.263 210 P C 0.849 178.157 177.300 0.012 0.000 1.168 210 P CA 0.032 63.128 63.100 -0.007 0.000 0.759 210 P CB 0.403 32.143 31.700 0.066 0.000 0.782 211 V N 1.580 121.505 119.914 0.018 0.000 2.594 211 V HA -0.235 2.550 4.120 -2.225 0.000 0.253 211 V C 1.859 177.972 176.094 0.030 0.000 1.069 211 V CA 1.940 64.251 62.300 0.019 0.000 1.082 211 V CB -1.872 29.961 31.823 0.017 0.000 0.680 211 V HN 0.530 nan 8.190 nan 0.000 0.469 212 A N 0.337 123.184 122.820 0.044 0.000 1.897 212 A HA 0.120 3.105 4.320 -2.225 0.000 0.215 212 A C 1.598 179.215 177.584 0.055 0.000 1.181 212 A CA 1.087 53.154 52.037 0.049 0.000 0.620 212 A CB -0.403 18.633 19.000 0.059 0.000 0.821 212 A HN 0.632 nan 8.150 nan 0.000 0.443 213 M N 1.351 120.991 119.600 0.067 0.000 2.286 213 M HA 0.187 3.332 4.480 -2.225 0.000 0.365 213 M C 0.712 177.052 176.300 0.066 0.000 1.443 213 M CA 0.319 55.667 55.300 0.079 0.000 0.951 213 M CB 0.070 32.720 32.600 0.083 0.000 1.961 213 M HN 0.344 nan 8.290 nan 0.000 0.468 214 G N 3.372 112.215 108.800 0.071 0.000 2.664 214 G HA2 0.012 2.637 3.960 -2.225 0.000 0.242 214 G HA3 0.012 2.637 3.960 -2.225 0.000 0.242 214 G C 0.243 175.181 174.900 0.063 0.000 1.225 214 G CA -0.433 44.702 45.100 0.058 0.000 0.849 214 G HN 0.941 nan 8.290 nan 0.000 0.581 215 E N -0.107 120.122 120.200 0.049 0.000 2.208 215 E HA -0.056 2.959 4.350 -2.225 0.000 0.193 215 E C 2.248 178.881 176.600 0.054 0.000 0.988 215 E CA 1.294 57.722 56.400 0.047 0.000 0.828 215 E CB 0.121 29.841 29.700 0.033 0.000 0.763 215 E HN 0.625 nan 8.360 nan 0.000 0.478 216 E N -0.219 120.011 120.200 0.051 0.000 2.230 216 E HA -0.049 2.966 4.350 -2.225 0.000 0.192 216 E C 1.656 178.293 176.600 0.062 0.000 0.987 216 E CA 0.770 57.198 56.400 0.046 0.000 0.841 216 E CB -0.104 29.615 29.700 0.031 0.000 0.783 216 E HN 0.232 nan 8.360 nan 0.000 0.481 217 E N 1.120 121.374 120.200 0.090 0.000 2.107 217 E HA -0.051 2.964 4.350 -2.225 0.000 0.191 217 E C 1.597 178.338 176.600 0.236 0.000 0.982 217 E CA 0.875 57.361 56.400 0.144 0.000 0.809 217 E CB 0.027 29.833 29.700 0.177 0.000 0.756 217 E HN 0.139 nan 8.360 nan 0.000 0.459 218 K N 0.481 120.990 120.400 0.182 0.000 2.057 218 K HA -0.150 2.835 4.320 -2.225 0.000 0.207 218 K C 1.483 178.185 176.600 0.171 0.000 1.049 218 K CA 1.409 57.803 56.287 0.179 0.000 0.931 218 K CB -0.031 32.525 32.500 0.092 0.000 0.714 218 K HN 0.072 nan 8.250 nan 0.000 0.440 219 D N 0.678 121.142 120.400 0.108 0.000 2.144 219 D HA -0.110 3.195 4.640 -2.225 0.000 0.199 219 D C 1.613 177.949 176.300 0.060 0.000 0.984 219 D CA 1.140 55.184 54.000 0.073 0.000 0.834 219 D CB 0.064 40.889 40.800 0.042 0.000 0.955 219 D HN 0.124 nan 8.370 nan 0.000 0.465 220 K N -0.715 119.709 120.400 0.040 0.000 2.147 220 K HA -0.132 2.853 4.320 -2.225 0.000 0.205 220 K C 2.069 178.605 176.600 -0.106 0.000 1.049 220 K CA 0.822 57.070 56.287 -0.065 0.000 0.936 220 K CB -0.088 32.328 32.500 -0.140 0.000 0.722 220 K HN 0.239 nan 8.250 nan 0.000 0.446 221 W N 0.870 122.166 121.300 -0.006 0.000 2.418 221 W HA -0.006 3.319 4.660 -2.225 0.000 0.292 221 W C 2.258 178.766 176.519 -0.018 0.000 1.213 221 W CA 0.514 57.850 57.345 -0.014 0.000 1.283 221 W CB 0.020 29.470 29.460 -0.017 0.000 1.119 221 W HN -0.031 nan 8.180 nan 0.000 0.542 222 R N 0.225 120.847 120.500 0.204 0.000 2.073 222 R HA -0.109 2.896 4.340 -2.225 0.000 0.234 222 R C 2.141 178.479 176.300 0.064 0.000 1.134 222 R CA 1.474 57.642 56.100 0.112 0.000 0.952 222 R CB -0.458 29.888 30.300 0.078 0.000 0.850 222 R HN 0.125 nan 8.270 nan 0.000 0.433 223 R N 0.673 121.195 120.500 0.037 0.000 2.159 223 R HA -0.133 2.872 4.340 -2.225 0.000 0.237 223 R C 1.956 178.252 176.300 -0.008 0.000 1.131 223 R CA 1.298 57.400 56.100 0.004 0.000 0.982 223 R CB -0.075 30.216 30.300 -0.016 0.000 0.868 223 R HN 0.217 nan 8.270 nan 0.000 0.453 224 K N 0.260 120.660 120.400 -0.001 0.000 2.211 224 K HA -0.003 2.982 4.320 -2.225 0.000 0.203 224 K C 0.422 177.029 176.600 0.011 0.000 1.050 224 K CA 0.526 56.804 56.287 -0.015 0.000 0.945 224 K CB 0.194 32.683 32.500 -0.018 0.000 0.732 224 K HN -0.047 nan 8.250 nan 0.000 0.451 225 V N 3.292 123.229 119.914 0.038 0.000 2.479 225 V HA 0.003 2.788 4.120 -2.225 0.000 0.281 225 V C -1.677 174.422 176.094 0.009 0.000 1.031 225 V CA -1.019 61.300 62.300 0.032 0.000 1.038 225 V CB 0.817 32.665 31.823 0.041 0.000 0.981 225 V HN 0.051 nan 8.190 nan 0.000 0.478 226 P HA -0.078 nan 4.420 nan 0.000 0.215 226 P C 0.580 177.878 177.300 -0.003 0.000 1.157 226 P CA 0.515 63.611 63.100 -0.007 0.000 0.863 226 P CB 0.192 31.886 31.700 -0.009 0.000 0.787 227 L N -0.109 121.114 121.223 -0.001 0.000 2.375 227 L HA 0.446 3.451 4.340 -2.225 0.000 0.276 227 L C 1.084 177.954 176.870 -0.001 0.000 1.162 227 L CA 0.482 55.321 54.840 -0.002 0.000 0.991 227 L CB -1.190 40.866 42.059 -0.005 0.000 1.315 227 L HN 0.322 nan 8.230 nan 0.000 0.431 228 G N 2.946 111.746 108.800 -0.000 0.000 2.175 228 G HA2 -0.338 2.287 3.960 -2.225 0.000 0.244 228 G HA3 -0.338 2.287 3.960 -2.225 0.000 0.244 228 G C 0.693 175.596 174.900 0.005 0.000 0.982 228 G CA 0.029 45.129 45.100 0.001 0.000 0.641 228 G HN 0.596 nan 8.290 nan 0.000 0.527 229 R N -1.073 119.431 120.500 0.008 0.000 3.333 229 R HA -0.200 2.805 4.340 -2.225 0.000 0.256 229 R C 0.741 177.053 176.300 0.020 0.000 1.010 229 R CA 2.019 58.128 56.100 0.014 0.000 0.680 229 R CB -1.575 28.730 30.300 0.008 0.000 1.102 229 R HN 1.192 nan 8.270 nan 0.000 0.440 230 R N -1.248 119.264 120.500 0.021 0.000 2.752 230 R HA 0.453 3.458 4.340 -2.225 0.000 0.271 230 R C -0.773 175.537 176.300 0.017 0.000 1.026 230 R CA -1.309 54.802 56.100 0.019 0.000 0.901 230 R CB 0.996 31.302 30.300 0.009 0.000 1.243 230 R HN 0.088 nan 8.270 nan 0.000 0.463 231 E N 1.427 121.632 120.200 0.008 0.000 2.318 231 E HA 0.448 3.463 4.350 -2.225 0.000 0.265 231 E C -0.526 176.063 176.600 -0.018 0.000 1.069 231 E CA -0.724 55.670 56.400 -0.010 0.000 0.893 231 E CB 1.265 30.948 29.700 -0.027 0.000 1.076 231 E HN 0.655 nan 8.360 nan 0.000 0.414 232 A N 1.954 124.757 122.820 -0.030 0.000 2.477 232 A HA 0.243 3.228 4.320 -2.225 0.000 0.246 232 A C 0.580 178.144 177.584 -0.032 0.000 1.078 232 A CA 0.046 52.065 52.037 -0.029 0.000 0.770 232 A CB -0.162 18.817 19.000 -0.035 0.000 1.011 232 A HN 0.718 nan 8.150 nan 0.000 0.494 233 S N 1.759 117.445 115.700 -0.024 0.000 2.589 233 S HA 0.388 3.523 4.470 -2.225 0.000 0.265 233 S C 1.295 175.879 174.600 -0.026 0.000 1.342 233 S CA -0.133 58.053 58.200 -0.023 0.000 1.005 233 S CB 0.988 64.179 63.200 -0.016 0.000 0.909 233 S HN 1.597 nan 8.310 nan 0.000 0.555 234 A N 0.813 123.618 122.820 -0.026 0.000 2.019 234 A HA -0.027 2.958 4.320 -2.225 0.000 0.219 234 A C 1.954 179.527 177.584 -0.018 0.000 1.164 234 A CA 1.513 53.534 52.037 -0.026 0.000 0.644 234 A CB -0.943 18.042 19.000 -0.024 0.000 0.805 234 A HN 0.876 nan 8.150 nan 0.000 0.449 235 E N -0.031 120.162 120.200 -0.013 0.000 2.106 235 E HA -0.152 2.863 4.350 -2.225 0.000 0.192 235 E C 2.152 178.749 176.600 -0.005 0.000 0.984 235 E CA 1.364 57.761 56.400 -0.006 0.000 0.806 235 E CB -0.284 29.414 29.700 -0.003 0.000 0.750 235 E HN 0.748 nan 8.360 nan 0.000 0.458 236 Q N -0.141 119.653 119.800 -0.010 0.000 2.124 236 Q HA -0.121 2.884 4.340 -2.225 0.000 0.202 236 Q C 1.900 177.894 176.000 -0.010 0.000 0.977 236 Q CA 0.848 56.644 55.803 -0.011 0.000 0.850 236 Q CB -0.023 28.706 28.738 -0.015 0.000 0.901 236 Q HN 0.268 nan 8.270 nan 0.000 0.429 237 I N 0.682 121.242 120.570 -0.016 0.000 2.179 237 I HA -0.230 2.605 4.170 -2.225 0.000 0.242 237 I C 2.361 178.474 176.117 -0.007 0.000 1.088 237 I CA 1.382 62.672 61.300 -0.017 0.000 1.357 237 I CB -1.635 36.348 38.000 -0.029 0.000 1.051 237 I HN 0.126 nan 8.210 nan 0.000 0.409 238 A N 0.660 123.476 122.820 -0.007 0.000 1.940 238 A HA -0.235 2.750 4.320 -2.225 0.000 0.219 238 A C 2.010 179.601 177.584 0.013 0.000 1.176 238 A CA 1.964 53.999 52.037 -0.003 0.000 0.631 238 A CB -0.684 18.314 19.000 -0.003 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.101 120.513 120.400 0.019 0.000 2.133 239 D HA -0.156 3.149 4.640 -2.225 0.000 0.195 239 D C 2.200 178.545 176.300 0.074 0.000 0.997 239 D CA 1.732 55.755 54.000 0.037 0.000 0.840 239 D CB -0.402 40.410 40.800 0.019 0.000 0.947 239 D HN 0.455 nan 8.370 nan 0.000 0.452 240 A N 0.368 123.227 122.820 0.064 0.000 1.930 240 A HA -0.100 2.885 4.320 -2.225 0.000 0.217 240 A C 2.552 180.212 177.584 0.126 0.000 1.175 240 A CA 1.048 53.154 52.037 0.115 0.000 0.627 240 A CB -0.549 18.493 19.000 0.069 0.000 0.815 240 A HN 0.153 nan 8.150 nan 0.000 0.443 241 V N 0.520 120.464 119.914 0.049 0.000 2.295 241 V HA -0.235 2.549 4.120 -2.225 0.000 0.246 241 V C 2.416 178.507 176.094 -0.006 0.000 1.049 241 V CA 1.669 63.969 62.300 0.001 0.000 1.024 241 V CB -0.707 31.096 31.823 -0.034 0.000 0.648 241 V HN 0.486 nan 8.190 nan 0.000 0.447 242 I N -0.138 120.446 120.570 0.023 0.000 2.151 242 I HA -0.265 2.570 4.170 -2.225 0.000 0.243 242 I C 2.349 178.518 176.117 0.087 0.000 1.080 242 I CA 1.818 63.142 61.300 0.040 0.000 1.339 242 I CB -1.319 36.718 38.000 0.063 0.000 1.039 242 I HN 0.394 nan 8.210 nan 0.000 0.409 243 F N 1.546 121.495 119.950 -0.001 0.000 2.095 243 F HA -0.208 4.329 4.527 0.016 0.000 0.298 243 F C 2.363 178.168 175.800 0.009 0.000 1.104 243 F CA 1.633 59.638 58.000 0.008 0.000 1.232 243 F CB -0.612 38.390 39.000 0.004 0.000 0.987 243 F HN -0.046 nan 8.300 nan 0.000 0.475 244 L N 0.144 121.222 121.223 -0.241 0.000 2.131 244 L HA -0.148 2.857 4.340 -2.225 0.000 0.210 244 L C 2.364 179.091 176.870 -0.239 0.000 1.092 244 L CA 1.211 55.855 54.840 -0.327 0.000 0.759 244 L CB -0.674 41.311 42.059 -0.123 0.000 0.903 244 L HN 0.296 nan 8.230 nan 0.000 0.435 245 V N -4.064 115.761 119.914 -0.149 0.000 3.406 245 V HA 0.072 2.857 4.120 -2.225 0.000 0.263 245 V C 1.392 177.472 176.094 -0.024 0.000 1.172 245 V CA 0.284 62.534 62.300 -0.082 0.000 1.140 245 V CB -0.583 31.178 31.823 -0.104 0.000 0.784 245 V HN 0.387 nan 8.190 nan 0.000 0.467 246 S N 0.742 116.398 115.700 -0.073 0.000 2.655 246 S HA 0.547 3.682 4.470 -2.225 0.000 0.265 246 S C 1.388 175.954 174.600 -0.057 0.000 1.240 246 S CA 0.186 58.373 58.200 -0.021 0.000 0.986 246 S CB 0.951 64.157 63.200 0.011 0.000 0.985 246 S HN 0.586 nan 8.310 nan 0.000 0.562 247 G N -0.037 108.758 108.800 -0.009 0.000 2.679 247 G HA2 0.010 2.635 3.960 -2.225 0.000 0.212 247 G HA3 0.010 2.635 3.960 -2.225 0.000 0.212 247 G C 1.002 175.901 174.900 -0.002 0.000 1.137 247 G CA 0.245 45.343 45.100 -0.004 0.000 0.787 247 G HN 0.669 nan 8.290 nan 0.000 0.534 248 S N 0.043 115.741 115.700 -0.004 0.000 2.603 248 S HA 0.312 3.447 4.470 -2.225 0.000 0.220 248 S C 1.689 176.260 174.600 -0.048 0.000 0.967 248 S CA 0.497 58.742 58.200 0.076 0.000 0.920 248 S CB 0.316 63.686 63.200 0.283 0.000 0.773 248 S HN 0.511 nan 8.310 nan 0.000 0.529 249 A N 0.383 123.041 122.820 -0.269 0.000 2.616 249 A HA 0.303 3.288 4.320 -2.225 0.000 0.294 249 A C 1.397 178.907 177.584 -0.123 0.000 1.091 249 A CA -0.392 51.438 52.037 -0.344 0.000 0.971 249 A CB 0.118 18.650 19.000 -0.781 0.000 1.222 249 A HN 0.221 nan 8.150 nan 0.000 0.521 250 Q N -1.234 118.550 119.800 -0.025 0.000 2.234 250 Q HA -0.186 2.819 4.340 -2.225 0.000 0.206 250 Q C 0.953 177.005 176.000 0.086 0.000 0.980 250 Q CA 1.459 57.278 55.803 0.027 0.000 0.869 250 Q CB -0.122 28.647 28.738 0.052 0.000 0.912 250 Q HN 0.857 nan 8.270 nan 0.000 0.436 251 Y N 0.047 120.330 120.300 -0.028 0.000 2.449 251 Y HA 0.220 3.424 4.550 -2.243 0.000 0.254 251 Y C 0.526 176.418 175.900 -0.013 0.000 1.140 251 Y CA -0.331 57.762 58.100 -0.011 0.000 1.272 251 Y CB 0.657 39.119 38.460 0.003 0.000 1.114 251 Y HN -0.103 nan 8.280 nan 0.000 0.525 252 I N 1.102 121.686 120.570 0.022 0.000 2.379 252 I HA 0.168 3.003 4.170 -2.225 0.000 0.290 252 I C 0.179 176.248 176.117 -0.081 0.000 1.063 252 I CA 0.314 61.600 61.300 -0.022 0.000 1.351 252 I CB 0.822 38.812 38.000 -0.017 0.000 1.410 252 I HN -0.053 nan 8.210 nan 0.000 0.505 253 T N 3.702 118.199 114.554 -0.094 0.000 2.923 253 T HA 0.519 3.534 4.350 -2.225 0.000 0.311 253 T C 0.358 175.022 174.700 -0.060 0.000 1.183 253 T CA 0.226 62.277 62.100 -0.082 0.000 1.020 253 T CB 1.457 70.266 68.868 -0.098 0.000 1.165 253 T HN 0.930 nan 8.240 nan 0.000 0.482 254 G N 2.410 111.184 108.800 -0.044 0.000 2.179 254 G HA2 -0.203 2.422 3.960 -2.225 0.000 0.257 254 G HA3 -0.203 2.422 3.960 -2.225 0.000 0.257 254 G C 0.085 174.974 174.900 -0.019 0.000 1.010 254 G CA 0.512 45.595 45.100 -0.030 0.000 0.736 254 G HN 0.903 nan 8.290 nan 0.000 0.513 255 S N -0.584 115.107 115.700 -0.015 0.000 2.489 255 S HA 0.723 3.858 4.470 -2.225 0.000 0.291 255 S C 0.209 174.810 174.600 0.001 0.000 1.151 255 S CA -0.463 57.739 58.200 0.003 0.000 1.082 255 S CB 1.533 64.749 63.200 0.026 0.000 1.019 255 S HN 0.368 nan 8.310 nan 0.000 0.492 256 I N 3.378 123.950 120.570 0.002 0.000 2.382 256 I HA 0.374 3.209 4.170 -2.225 0.000 0.285 256 I C -0.727 175.395 176.117 0.009 0.000 1.007 256 I CA -0.304 60.993 61.300 -0.004 0.000 1.142 256 I CB 0.990 38.976 38.000 -0.024 0.000 1.289 256 I HN 0.466 nan 8.210 nan 0.000 0.453 257 I N 6.772 127.355 120.570 0.022 0.000 2.312 257 I HA 0.207 3.042 4.170 -2.225 0.000 0.291 257 I C 0.352 176.474 176.117 0.008 0.000 1.031 257 I CA -0.623 60.694 61.300 0.029 0.000 1.293 257 I CB 0.402 38.442 38.000 0.066 0.000 1.403 257 I HN 0.438 nan 8.210 nan 0.000 0.484 258 K N 5.267 125.667 120.400 0.000 0.000 2.412 258 K HA 0.220 3.205 4.320 -2.225 0.000 0.281 258 K C -0.518 176.077 176.600 -0.009 0.000 1.027 258 K CA -0.057 56.225 56.287 -0.008 0.000 0.989 258 K CB 0.967 33.463 32.500 -0.007 0.000 0.935 258 K HN 0.384 nan 8.250 nan 0.000 0.475 259 V N 4.253 124.158 119.914 -0.015 0.000 2.260 259 V HA 0.045 2.830 4.120 -2.225 0.000 0.263 259 V C -0.135 175.946 176.094 -0.022 0.000 1.036 259 V CA -0.444 61.846 62.300 -0.017 0.000 0.874 259 V CB 0.347 32.160 31.823 -0.017 0.000 1.116 259 V HN 0.880 nan 8.190 nan 0.000 0.454 260 D N 1.358 121.749 120.400 -0.016 0.000 2.539 260 D HA 0.162 3.467 4.640 -2.225 0.000 0.232 260 D C 1.401 177.700 176.300 -0.003 0.000 1.256 260 D CA 0.430 54.422 54.000 -0.012 0.000 0.810 260 D CB 0.708 41.504 40.800 -0.007 0.000 1.090 260 D HN 0.589 nan 8.370 nan 0.000 0.519 261 G N 0.484 109.281 108.800 -0.005 0.000 2.180 261 G HA2 -0.133 2.492 3.960 -2.225 0.000 0.263 261 G HA3 -0.133 2.492 3.960 -2.225 0.000 0.263 261 G C 1.262 176.163 174.900 0.002 0.000 0.989 261 G CA 0.787 45.886 45.100 -0.002 0.000 0.692 261 G HN 1.470 nan 8.290 nan 0.000 0.526 262 G N -1.752 107.050 108.800 0.003 0.000 2.157 262 G HA2 -0.126 2.499 3.960 -2.225 0.000 0.239 262 G HA3 -0.126 2.499 3.960 -2.225 0.000 0.239 262 G C 1.128 176.036 174.900 0.012 0.000 0.982 262 G CA 1.018 46.121 45.100 0.005 0.000 0.650 262 G HN 1.531 nan 8.290 nan 0.000 0.527 263 L N 2.165 123.401 121.223 0.022 0.000 2.012 263 L HA -0.029 2.976 4.340 -2.225 0.000 0.210 263 L C 2.958 179.855 176.870 0.045 0.000 1.073 263 L CA 3.457 58.323 54.840 0.043 0.000 0.748 263 L CB -0.647 41.456 42.059 0.072 0.000 0.891 263 L HN 0.797 nan 8.230 nan 0.000 0.431 264 S N -1.396 114.327 115.700 0.039 0.000 2.469 264 S HA -0.133 3.002 4.470 -2.225 0.000 0.238 264 S C 1.804 176.426 174.600 0.036 0.000 0.998 264 S CA 1.234 59.459 58.200 0.042 0.000 0.957 264 S CB -0.827 62.390 63.200 0.029 0.000 0.764 264 S HN 0.529 nan 8.310 nan 0.000 0.514 265 L N 1.301 122.539 121.223 0.026 0.000 2.558 265 L HA 0.238 3.243 4.340 -2.225 0.000 0.225 265 L C 0.019 176.900 176.870 0.018 0.000 1.128 265 L CA -0.150 54.705 54.840 0.025 0.000 0.868 265 L CB -0.115 41.955 42.059 0.019 0.000 1.006 265 L HN 0.163 nan 8.230 nan 0.000 0.454 266 V N 0.712 120.622 119.914 -0.006 0.000 2.432 266 V HA 0.040 2.825 4.120 -2.225 0.000 0.271 266 V C 0.219 176.280 176.094 -0.056 0.000 1.046 266 V CA -0.807 61.447 62.300 -0.078 0.000 0.945 266 V CB 0.117 31.880 31.823 -0.100 0.000 0.992 266 V HN 0.377 nan 8.190 nan 0.000 0.471 267 H N 3.605 122.681 119.070 0.011 0.000 2.757 267 H HA 0.630 3.851 4.556 -2.225 0.000 0.370 267 H C 0.489 175.817 175.328 -0.000 0.000 1.172 267 H CA 0.094 56.147 56.048 0.008 0.000 1.426 267 H CB 0.361 30.127 29.762 0.006 0.000 1.438 267 H HN 0.778 nan 8.280 nan 0.000 0.612 268 A N 0.000 122.944 122.820 0.207 0.000 2.254 268 A HA 0.000 2.985 4.320 -2.225 0.000 0.244 268 A CA 0.000 52.108 52.037 0.118 0.000 0.836 268 A CB 0.000 19.053 19.000 0.089 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486