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 2dd7_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE HCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.144 62.100 0.073 0.000 1.349 2 T CB 0.000 69.031 68.868 0.272 0.000 0.612 3 T N 3.303 117.754 114.554 -0.172 0.000 4.328 3 T HA 0.465 4.815 4.350 -0.000 0.000 0.356 3 T C -1.405 173.107 174.700 -0.314 0.000 0.889 3 T CA -0.595 61.438 62.100 -0.110 0.000 0.998 3 T CB 0.180 68.979 68.868 -0.116 0.000 1.122 3 T HN 0.365 nan 8.240 nan 0.000 0.467 4 F N 1.373 121.315 119.950 -0.012 0.000 2.575 4 F HA 0.652 5.179 4.527 -0.000 0.000 0.330 4 F C 0.631 176.364 175.800 -0.113 0.000 1.056 4 F CA -1.323 56.663 58.000 -0.024 0.000 0.964 4 F CB 1.116 40.200 39.000 0.140 0.000 1.258 4 F HN 0.029 nan 8.300 nan 0.000 0.484 5 K N 1.839 122.296 120.400 0.096 0.000 2.174 5 K HA 0.558 4.878 4.320 -0.000 0.000 0.275 5 K C -0.811 175.759 176.600 -0.050 0.000 1.015 5 K CA -0.166 56.115 56.287 -0.010 0.000 0.933 5 K CB 1.453 33.952 32.500 -0.001 0.000 1.025 5 K HN 0.548 nan 8.250 nan 0.000 0.463 6 I N 2.217 122.691 120.570 -0.160 0.000 2.498 6 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 6 I C -0.194 175.839 176.117 -0.139 0.000 1.032 6 I CA -0.461 60.662 61.300 -0.295 0.000 1.073 6 I CB 1.957 39.594 38.000 -0.605 0.000 1.251 6 I HN 0.410 nan 8.210 nan 0.000 0.426 7 E N 3.675 123.859 120.200 -0.027 0.000 2.293 7 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 7 E C -1.412 175.314 176.600 0.209 0.000 0.879 7 E CA -0.628 55.814 56.400 0.069 0.000 0.756 7 E CB 2.766 32.498 29.700 0.054 0.000 1.208 7 E HN 0.475 nan 8.360 nan 0.000 0.428 8 S N 1.975 117.788 115.700 0.188 0.000 2.550 8 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 8 S C -1.746 172.928 174.600 0.123 0.000 1.145 8 S CA -0.799 57.531 58.200 0.216 0.000 0.852 8 S CB 1.511 64.915 63.200 0.340 0.000 1.119 8 S HN 0.510 nan 8.310 nan 0.000 0.465 9 R N 3.476 124.032 120.500 0.095 0.000 2.502 9 R HA 0.608 4.948 4.340 -0.000 0.000 0.298 9 R C -1.705 174.655 176.300 0.100 0.000 1.018 9 R CA -0.496 55.659 56.100 0.091 0.000 0.899 9 R CB 0.778 31.122 30.300 0.074 0.000 1.181 9 R HN 0.688 nan 8.270 nan 0.000 0.444 10 I N 5.007 125.630 120.570 0.088 0.000 2.354 10 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 10 I C -0.576 175.552 176.117 0.019 0.000 0.989 10 I CA -0.738 60.574 61.300 0.021 0.000 1.188 10 I CB 1.361 39.425 38.000 0.108 0.000 1.342 10 I HN 0.787 nan 8.210 nan 0.000 0.457 11 H N 3.592 122.548 119.070 -0.189 0.000 3.012 11 H HA 0.938 5.494 4.556 -0.000 0.000 0.367 11 H C -0.360 174.666 175.328 -0.503 0.000 1.211 11 H CA -0.615 55.222 56.048 -0.351 0.000 1.139 11 H CB 1.895 31.523 29.762 -0.222 0.000 1.838 11 H HN 0.733 nan 8.280 nan 0.000 0.550 12 G N 1.167 109.571 108.800 -0.660 0.000 2.491 12 G HA2 0.280 4.240 3.960 -0.000 0.000 0.183 12 G HA3 0.280 4.240 3.960 -0.000 0.000 0.183 12 G C -1.748 172.804 174.900 -0.580 0.000 1.221 12 G CA -0.488 44.294 45.100 -0.530 0.000 0.996 12 G HN 1.237 nan 8.290 nan 0.000 0.474 13 N N -1.586 116.962 118.700 -0.254 0.000 2.710 13 N HA 0.645 5.385 4.740 -0.000 0.000 0.257 13 N C -1.632 174.087 175.510 0.350 0.000 1.327 13 N CA -0.790 52.332 53.050 0.119 0.000 0.861 13 N CB 2.084 40.620 38.487 0.081 0.000 1.532 13 N HN 0.975 nan 8.380 nan 0.000 0.499 14 L N 1.355 122.816 121.223 0.396 0.000 2.376 14 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 14 L C -0.642 176.351 176.870 0.206 0.000 0.987 14 L CA -0.349 54.599 54.840 0.179 0.000 0.828 14 L CB 0.972 42.870 42.059 -0.268 0.000 1.249 14 L HN 0.795 nan 8.230 nan 0.000 0.409 15 N N 3.809 122.646 118.700 0.228 0.000 2.714 15 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 15 N C 0.778 176.385 175.510 0.161 0.000 1.117 15 N CA 1.517 54.700 53.050 0.221 0.000 0.719 15 N CB -1.162 37.479 38.487 0.257 0.000 1.081 15 N HN 1.151 nan 8.380 nan 0.000 0.557 16 G N -0.870 108.021 108.800 0.152 0.000 2.217 16 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 16 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 16 G C -0.189 174.782 174.900 0.118 0.000 0.990 16 G CA 0.409 45.575 45.100 0.111 0.000 0.627 16 G HN 0.657 nan 8.290 nan 0.000 0.522 17 E N 1.396 121.696 120.200 0.168 0.000 2.115 17 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 17 E C 0.509 177.261 176.600 0.253 0.000 0.987 17 E CA -0.698 55.812 56.400 0.182 0.000 0.797 17 E CB 0.354 30.171 29.700 0.195 0.000 1.086 17 E HN 0.339 nan 8.360 nan 0.000 0.397 18 K N 3.503 124.002 120.400 0.165 0.000 2.319 18 K HA 0.212 4.532 4.320 -0.000 0.000 0.265 18 K C -0.351 176.388 176.600 0.232 0.000 1.000 18 K CA 0.159 56.515 56.287 0.116 0.000 0.943 18 K CB 0.384 32.902 32.500 0.031 0.000 0.950 18 K HN 0.386 nan 8.250 nan 0.000 0.485 19 F N -1.419 118.585 119.950 0.089 0.000 2.686 19 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 19 F C -1.193 174.644 175.800 0.061 0.000 1.128 19 F CA -1.079 56.960 58.000 0.065 0.000 0.946 19 F CB 1.727 40.780 39.000 0.088 0.000 1.336 19 F HN 0.513 nan 8.300 nan 0.000 0.457 20 E N 1.889 122.219 120.200 0.217 0.000 2.354 20 E HA 0.638 4.988 4.350 -0.000 0.000 0.283 20 E C -2.453 174.236 176.600 0.148 0.000 0.938 20 E CA -0.709 55.760 56.400 0.115 0.000 0.777 20 E CB 2.445 32.166 29.700 0.035 0.000 1.222 20 E HN 0.749 nan 8.360 nan 0.000 0.423 21 L N 2.960 124.265 121.223 0.137 0.000 2.409 21 L HA 0.674 5.014 4.340 -0.000 0.000 0.262 21 L C -0.844 176.070 176.870 0.073 0.000 0.992 21 L CA -0.913 53.982 54.840 0.092 0.000 0.817 21 L CB 2.009 44.123 42.059 0.091 0.000 1.350 21 L HN 0.454 nan 8.230 nan 0.000 0.411 22 V N -1.400 118.545 119.914 0.051 0.000 3.007 22 V HA 1.130 5.250 4.120 -0.000 0.000 0.311 22 V C -0.238 175.883 176.094 0.044 0.000 1.120 22 V CA 0.094 62.423 62.300 0.049 0.000 0.980 22 V CB 1.381 33.224 31.823 0.032 0.000 1.033 22 V HN 1.049 nan 8.190 nan 0.000 0.429 23 G N 0.398 109.229 108.800 0.052 0.000 2.360 23 G HA2 0.819 4.778 3.960 -0.000 0.000 0.276 23 G HA3 0.819 4.778 3.960 -0.000 0.000 0.276 23 G C -0.325 174.604 174.900 0.049 0.000 1.256 23 G CA 0.261 45.386 45.100 0.043 0.000 0.890 23 G HN 2.224 nan 8.290 nan 0.000 0.486 24 G N -2.584 106.234 108.800 0.032 0.000 2.341 24 G HA2 0.891 4.850 3.960 -0.000 0.000 0.299 24 G HA3 0.891 4.850 3.960 -0.000 0.000 0.299 24 G C -0.073 174.806 174.900 -0.035 0.000 1.274 24 G CA 1.181 46.284 45.100 0.004 0.000 0.853 24 G HN 2.382 nan 8.290 nan 0.000 0.493 25 G N -2.149 106.597 108.800 -0.090 0.000 2.441 25 G HA2 0.716 4.676 3.960 -0.000 0.000 0.225 25 G HA3 0.716 4.676 3.960 -0.000 0.000 0.225 25 G C -1.110 173.687 174.900 -0.171 0.000 1.200 25 G CA 1.079 46.111 45.100 -0.113 0.000 0.947 25 G HN 2.159 nan 8.290 nan 0.000 0.484 26 V N -2.230 117.553 119.914 -0.218 0.000 3.007 26 V HA 1.022 5.142 4.120 -0.000 0.000 0.311 26 V C 0.049 175.874 176.094 -0.450 0.000 1.120 26 V CA 0.038 62.181 62.300 -0.261 0.000 0.980 26 V CB 1.498 33.226 31.823 -0.159 0.000 1.033 26 V HN 2.089 nan 8.190 nan 0.000 0.429 27 G N 2.216 110.660 108.800 -0.594 0.000 2.620 27 G HA2 0.790 4.750 3.960 -0.000 0.000 0.301 27 G HA3 0.790 4.750 3.960 -0.000 0.000 0.301 27 G C -1.198 173.527 174.900 -0.291 0.000 1.347 27 G CA -0.305 44.136 45.100 -1.097 0.000 0.971 27 G HN 1.305 nan 8.290 nan 0.000 0.488 28 E N 0.251 120.447 120.200 -0.008 0.000 2.449 28 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 28 E C -1.094 175.755 176.600 0.415 0.000 0.992 28 E CA -0.909 55.674 56.400 0.306 0.000 0.807 28 E CB 1.505 31.284 29.700 0.132 0.000 1.350 28 E HN 0.244 nan 8.360 nan 0.000 0.462 29 E N 0.306 120.728 120.200 0.371 0.000 2.614 29 E HA 0.077 4.427 4.350 -0.000 0.000 0.245 29 E C 0.680 177.442 176.600 0.270 0.000 1.039 29 E CA 1.792 58.386 56.400 0.323 0.000 0.948 29 E CB 0.461 30.313 29.700 0.253 0.000 0.937 29 E HN 0.872 nan 8.360 nan 0.000 0.498 30 G N 3.775 112.750 108.800 0.291 0.000 2.175 30 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 30 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 30 G C 0.425 175.448 174.900 0.204 0.000 0.982 30 G CA 0.443 45.693 45.100 0.249 0.000 0.641 30 G HN 0.528 nan 8.290 nan 0.000 0.527 31 R N -0.534 120.041 120.500 0.125 0.000 2.629 31 R HA 0.651 4.990 4.340 -0.000 0.000 0.266 31 R C -1.507 174.693 176.300 -0.167 0.000 1.051 31 R CA -0.616 55.410 56.100 -0.123 0.000 0.895 31 R CB 1.237 31.430 30.300 -0.178 0.000 1.246 31 R HN 0.873 nan 8.270 nan 0.000 0.459 32 L N -0.662 120.404 121.223 -0.261 0.000 2.415 32 L HA 0.724 5.064 4.340 -0.000 0.000 0.256 32 L C -1.396 175.332 176.870 -0.237 0.000 1.010 32 L CA -0.592 54.058 54.840 -0.317 0.000 0.826 32 L CB 2.160 44.046 42.059 -0.289 0.000 1.405 32 L HN 0.774 nan 8.230 nan 0.000 0.410 33 E N 1.615 121.684 120.200 -0.218 0.000 2.275 33 E HA 0.765 5.115 4.350 -0.000 0.000 0.270 33 E C -1.905 174.636 176.600 -0.099 0.000 0.882 33 E CA -0.687 55.637 56.400 -0.126 0.000 0.758 33 E CB 2.568 32.202 29.700 -0.110 0.000 1.195 33 E HN 0.861 nan 8.360 nan 0.000 0.419 34 I N 2.382 122.936 120.570 -0.026 0.000 2.827 34 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 34 I C -1.756 174.384 176.117 0.040 0.000 1.235 34 I CA -0.357 60.946 61.300 0.005 0.000 1.021 34 I CB 1.905 39.940 38.000 0.059 0.000 1.259 34 I HN 0.583 nan 8.210 nan 0.000 0.427 35 E N 7.550 127.769 120.200 0.032 0.000 2.272 35 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 35 E C -1.484 175.137 176.600 0.035 0.000 0.877 35 E CA -0.813 55.608 56.400 0.036 0.000 0.755 35 E CB 2.728 32.440 29.700 0.020 0.000 1.192 35 E HN 0.496 nan 8.360 nan 0.000 0.422 36 M N 1.969 121.587 119.600 0.029 0.000 2.531 36 M HA 0.409 4.889 4.480 -0.000 0.000 0.286 36 M C -1.427 174.872 176.300 -0.002 0.000 1.232 36 M CA -1.075 54.238 55.300 0.023 0.000 0.877 36 M CB 2.464 35.088 32.600 0.040 0.000 1.726 36 M HN 0.309 nan 8.290 nan 0.000 0.463 37 K N -0.422 119.978 120.400 0.001 0.000 2.385 37 K HA 0.738 5.058 4.320 -0.000 0.000 0.248 37 K C -0.550 176.046 176.600 -0.007 0.000 0.955 37 K CA -0.793 55.486 56.287 -0.014 0.000 0.816 37 K CB 1.140 33.634 32.500 -0.009 0.000 1.250 37 K HN 0.646 nan 8.250 nan 0.000 0.434 38 T N -0.552 113.989 114.554 -0.023 0.000 2.898 38 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 38 T C -0.265 174.438 174.700 0.005 0.000 1.049 38 T CA -0.718 61.379 62.100 -0.005 0.000 1.095 38 T CB 0.371 69.217 68.868 -0.037 0.000 0.976 38 T HN 0.487 nan 8.240 nan 0.000 0.539 39 K N 1.594 122.007 120.400 0.022 0.000 2.164 39 K HA 0.326 4.646 4.320 -0.000 0.000 0.258 39 K C -0.125 176.484 176.600 0.014 0.000 0.951 39 K CA -0.763 55.533 56.287 0.014 0.000 0.844 39 K CB 1.381 33.890 32.500 0.015 0.000 1.099 39 K HN 0.780 nan 8.250 nan 0.000 0.435 40 D N 0.172 120.575 120.400 0.006 0.000 3.164 40 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 40 D C 0.026 176.327 176.300 0.002 0.000 1.437 40 D CA 1.908 55.911 54.000 0.005 0.000 2.125 40 D CB -0.431 40.376 40.800 0.011 0.000 1.321 40 D HN 0.757 nan 8.370 nan 0.000 0.465 41 K N -0.112 120.288 120.400 0.001 0.000 2.579 41 K HA 0.618 4.938 4.320 -0.000 0.000 0.284 41 K C -3.466 173.115 176.600 -0.032 0.000 0.990 41 K CA -1.375 54.905 56.287 -0.011 0.000 0.880 41 K CB 2.201 34.699 32.500 -0.003 0.000 1.488 41 K HN -0.169 nan 8.250 nan 0.000 0.425 42 P HA 0.161 nan 4.420 nan 0.000 0.272 42 P C -0.317 176.899 177.300 -0.140 0.000 1.240 42 P CA -0.461 62.584 63.100 -0.091 0.000 0.791 42 P CB 0.404 32.058 31.700 -0.078 0.000 0.978 43 L N 0.928 121.999 121.223 -0.253 0.000 2.461 43 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 43 L C 1.359 178.013 176.870 -0.361 0.000 1.197 43 L CA -0.072 54.488 54.840 -0.466 0.000 0.836 43 L CB 0.285 41.861 42.059 -0.806 0.000 1.105 43 L HN 0.449 nan 8.230 nan 0.000 0.477 44 A N 3.510 126.146 122.820 -0.308 0.000 2.307 44 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 44 A C 0.007 177.679 177.584 0.146 0.000 1.228 44 A CA 0.007 52.030 52.037 -0.022 0.000 0.857 44 A CB -0.407 18.665 19.000 0.120 0.000 0.897 44 A HN 0.607 nan 8.150 nan 0.000 0.495 45 F N -3.936 115.975 119.950 -0.066 0.000 2.715 45 F HA 0.687 5.214 4.527 -0.000 0.000 0.318 45 F C 0.022 175.687 175.800 -0.225 0.000 1.141 45 F CA -1.333 56.572 58.000 -0.157 0.000 0.950 45 F CB 0.610 39.390 39.000 -0.366 0.000 1.374 45 F HN -0.242 nan 8.300 nan 0.000 0.477 46 S N 2.884 118.574 115.700 -0.016 0.000 2.544 46 S HA 0.165 4.635 4.470 -0.000 0.000 0.290 46 S C -1.217 173.334 174.600 -0.082 0.000 1.276 46 S CA -0.875 57.299 58.200 -0.043 0.000 1.075 46 S CB 0.355 63.508 63.200 -0.079 0.000 0.849 46 S HN 0.562 nan 8.310 nan 0.000 0.494 47 P HA -0.090 nan 4.420 nan 0.000 0.222 47 P C 0.972 178.081 177.300 -0.319 0.000 1.147 47 P CA 1.096 63.970 63.100 -0.378 0.000 0.790 47 P CB -0.088 31.319 31.700 -0.489 0.000 0.780 48 F N -0.337 119.588 119.950 -0.041 0.000 2.333 48 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 48 F C 2.245 178.093 175.800 0.080 0.000 1.083 48 F CA 0.659 58.715 58.000 0.093 0.000 1.395 48 F CB -1.140 37.850 39.000 -0.016 0.000 1.056 48 F HN -0.131 nan 8.300 nan 0.000 0.529 49 L N -0.286 120.980 121.223 0.071 0.000 2.362 49 L HA -0.056 4.283 4.340 -0.000 0.000 0.219 49 L C 1.489 178.469 176.870 0.183 0.000 1.134 49 L CA 1.628 56.540 54.840 0.120 0.000 0.807 49 L CB -0.437 41.541 42.059 -0.135 0.000 0.927 49 L HN 0.146 nan 8.230 nan 0.000 0.447 50 L N -2.185 119.107 121.223 0.115 0.000 2.640 50 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 50 L C 2.138 179.103 176.870 0.158 0.000 1.123 50 L CA 0.014 54.919 54.840 0.110 0.000 0.900 50 L CB -0.239 41.821 42.059 0.001 0.000 1.146 50 L HN 0.063 nan 8.230 nan 0.000 0.484 51 S N -0.361 115.467 115.700 0.214 0.000 2.359 51 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 51 S C 1.706 176.576 174.600 0.450 0.000 1.039 51 S CA 1.517 59.923 58.200 0.343 0.000 1.042 51 S CB -0.392 63.093 63.200 0.476 0.000 0.915 51 S HN 0.567 nan 8.310 nan 0.000 0.439 52 H N -1.211 118.032 119.070 0.289 0.000 2.559 52 H HA 0.075 4.630 4.556 -0.000 0.000 0.273 52 H C 1.654 177.179 175.328 0.328 0.000 1.000 52 H CA 0.410 56.628 56.048 0.283 0.000 1.195 52 H CB -0.067 29.865 29.762 0.284 0.000 1.368 52 H HN 0.404 nan 8.280 nan 0.000 0.592 53 C N 0.431 119.980 119.300 0.416 0.000 2.533 53 C HA 0.088 4.548 4.460 -0.000 0.000 0.272 53 C C 1.458 176.646 174.990 0.329 0.000 1.371 53 C CA -0.010 59.225 59.018 0.363 0.000 1.758 53 C CB -0.481 27.373 27.740 0.190 0.000 1.972 53 C HN 0.397 nan 8.230 nan 0.000 0.522 59 Y N -0.483 119.673 120.300 -0.240 0.000 2.403 59 Y HA -0.232 4.318 4.550 -0.000 0.000 0.291 59 Y C 1.934 177.533 175.900 -0.502 0.000 1.143 59 Y CA 0.920 58.658 58.100 -0.603 0.000 1.257 59 Y CB -0.144 37.461 38.460 -1.425 0.000 0.984 59 Y HN 0.651 nan 8.280 nan 0.000 0.550 60 H N -0.994 117.920 119.070 -0.261 0.000 2.426 60 H HA -0.188 4.367 4.556 -0.000 0.000 0.298 60 H C 0.688 175.735 175.328 -0.469 0.000 1.107 60 H CA 1.423 57.235 56.048 -0.394 0.000 1.298 60 H CB -0.787 28.459 29.762 -0.860 0.000 1.377 60 H HN 0.268 nan 8.280 nan 0.000 0.519 61 F N 0.685 120.788 119.950 0.255 0.000 2.949 61 F HA 0.449 4.976 4.527 -0.000 0.000 0.291 61 F C 0.796 176.710 175.800 0.190 0.000 1.214 61 F CA -0.380 57.732 58.000 0.188 0.000 1.381 61 F CB -0.071 39.000 39.000 0.120 0.000 1.066 61 F HN 0.114 nan 8.300 nan 0.000 0.520 62 A N 0.216 123.224 122.820 0.314 0.000 2.325 62 A HA 0.689 5.009 4.320 -0.000 0.000 0.333 62 A C 0.145 177.921 177.584 0.321 0.000 1.155 62 A CA -0.621 51.562 52.037 0.244 0.000 0.814 62 A CB 0.666 19.732 19.000 0.111 0.000 1.206 62 A HN 0.265 nan 8.150 nan 0.000 0.482 63 S N 0.489 116.321 115.700 0.221 0.000 2.586 63 S HA 0.782 5.251 4.470 -0.000 0.000 0.274 63 S C -0.707 174.015 174.600 0.204 0.000 1.281 63 S CA -0.239 58.122 58.200 0.268 0.000 1.035 63 S CB 0.415 63.729 63.200 0.191 0.000 0.962 63 S HN 0.388 nan 8.310 nan 0.000 0.512 64 F N 1.688 121.702 119.950 0.108 0.000 2.538 64 F HA 0.613 5.140 4.527 -0.000 0.000 0.325 64 F C -1.881 173.970 175.800 0.085 0.000 1.066 64 F CA -2.069 55.991 58.000 0.100 0.000 0.946 64 F CB 1.284 40.325 39.000 0.067 0.000 1.199 64 F HN 0.466 nan 8.300 nan 0.000 0.473 65 P HA 0.106 nan 4.420 nan 0.000 0.272 65 P C -1.121 176.264 177.300 0.141 0.000 1.230 65 P CA -0.511 62.683 63.100 0.157 0.000 0.788 65 P CB 0.734 32.512 31.700 0.130 0.000 0.949 66 K N 0.625 121.083 120.400 0.095 0.000 2.472 66 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 66 K C 1.218 177.854 176.600 0.060 0.000 1.028 66 K CA 1.171 57.500 56.287 0.070 0.000 1.045 66 K CB -0.395 32.135 32.500 0.050 0.000 0.902 66 K HN 0.869 nan 8.250 nan 0.000 0.478 67 G N 2.295 111.124 108.800 0.048 0.000 2.213 67 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 67 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 67 G C 0.033 174.957 174.900 0.040 0.000 0.992 67 G CA -0.166 44.956 45.100 0.035 0.000 0.632 67 G HN 0.555 nan 8.290 nan 0.000 0.511 68 T N 1.135 115.730 114.554 0.069 0.000 2.809 68 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 68 T C -0.134 174.544 174.700 -0.037 0.000 0.992 68 T CA -0.411 61.741 62.100 0.087 0.000 0.957 68 T CB 2.194 71.199 68.868 0.228 0.000 0.942 68 T HN 0.466 nan 8.240 nan 0.000 0.439 69 K N 3.056 123.314 120.400 -0.237 0.000 2.270 69 K HA 0.155 4.474 4.320 -0.000 0.000 0.276 69 K C 0.546 176.628 176.600 -0.862 0.000 1.023 69 K CA -0.636 55.334 56.287 -0.528 0.000 0.955 69 K CB 0.470 32.416 32.500 -0.924 0.000 0.975 69 K HN 0.485 nan 8.250 nan 0.000 0.471 70 N N 5.257 123.339 118.700 -1.030 0.000 2.418 70 N HA -0.079 4.661 4.740 -0.000 0.000 0.277 70 N C 1.090 176.027 175.510 -0.956 0.000 1.317 70 N CA 0.165 52.240 53.050 -1.625 0.000 0.922 70 N CB 0.192 38.246 38.487 -0.722 0.000 1.194 70 N HN 0.670 nan 8.380 nan 0.000 0.485 71 I N 1.778 121.717 120.570 -1.052 0.000 2.493 71 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 71 I C 0.793 176.648 176.117 -0.436 0.000 1.160 71 I CA 0.908 61.789 61.300 -0.698 0.000 1.445 71 I CB -0.401 37.020 38.000 -0.966 0.000 1.086 71 I HN 0.335 nan 8.210 nan 0.000 0.433 72 Y N 1.356 121.537 120.300 -0.198 0.000 2.206 72 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 72 Y C 2.521 178.374 175.900 -0.078 0.000 1.123 72 Y CA 0.834 58.790 58.100 -0.239 0.000 1.142 72 Y CB -0.384 37.817 38.460 -0.432 0.000 1.006 72 Y HN 0.045 nan 8.280 nan 0.000 0.518 73 L N -0.595 120.635 121.223 0.013 0.000 2.093 73 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 73 L C 2.612 179.444 176.870 -0.063 0.000 1.085 73 L CA 1.421 56.235 54.840 -0.042 0.000 0.755 73 L CB -0.668 41.330 42.059 -0.101 0.000 0.904 73 L HN 0.452 nan 8.230 nan 0.000 0.435 74 H N 0.479 119.459 119.070 -0.149 0.000 2.387 74 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 74 H C 2.051 177.361 175.328 -0.030 0.000 1.090 74 H CA 1.537 57.518 56.048 -0.112 0.000 1.332 74 H CB 0.414 30.078 29.762 -0.164 0.000 1.386 74 H HN 0.326 nan 8.280 nan 0.000 0.516 75 A N 0.995 123.828 122.820 0.023 0.000 1.968 75 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 75 A C 2.629 180.190 177.584 -0.038 0.000 1.169 75 A CA 1.200 53.296 52.037 0.098 0.000 0.638 75 A CB -0.806 18.438 19.000 0.406 0.000 0.812 75 A HN 0.539 nan 8.150 nan 0.000 0.446 76 A N -1.016 121.716 122.820 -0.146 0.000 2.121 76 A HA -0.015 4.304 4.320 -0.000 0.000 0.218 76 A C 1.990 179.287 177.584 -0.479 0.000 1.154 76 A CA 1.898 53.577 52.037 -0.597 0.000 0.679 76 A CB -0.808 17.700 19.000 -0.820 0.000 0.795 76 A HN 0.377 nan 8.150 nan 0.000 0.458 77 T N -0.073 114.306 114.554 -0.291 0.000 3.129 77 T HA 0.093 4.443 4.350 -0.000 0.000 0.251 77 T C 0.330 174.926 174.700 -0.174 0.000 1.117 77 T CA 0.409 62.382 62.100 -0.212 0.000 1.034 77 T CB -0.182 68.568 68.868 -0.197 0.000 0.968 77 T HN 0.432 nan 8.240 nan 0.000 0.526 78 N N -0.505 118.094 118.700 -0.168 0.000 2.905 78 N HA 0.303 5.043 4.740 -0.000 0.000 0.255 78 N C 0.677 176.178 175.510 -0.015 0.000 1.199 78 N CA 0.765 53.761 53.050 -0.089 0.000 0.911 78 N CB 0.982 39.399 38.487 -0.115 0.000 1.550 78 N HN 0.209 nan 8.380 nan 0.000 0.599 79 G N 2.111 110.926 108.800 0.025 0.000 2.507 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.240 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.240 79 G C 0.928 175.898 174.900 0.116 0.000 1.119 79 G CA 1.134 46.279 45.100 0.075 0.000 0.664 79 G HN 1.768 nan 8.290 nan 0.000 0.516 80 G N -1.058 107.818 108.800 0.127 0.000 2.642 80 G HA2 0.392 4.351 3.960 -0.000 0.000 0.231 80 G HA3 0.392 4.351 3.960 -0.000 0.000 0.231 80 G C -0.115 174.928 174.900 0.238 0.000 1.338 80 G CA 0.948 46.171 45.100 0.205 0.000 0.883 80 G HN 2.470 nan 8.290 nan 0.000 0.570 81 Y N -2.804 117.504 120.300 0.013 0.000 2.713 81 Y HA 0.787 5.337 4.550 -0.000 0.000 0.335 81 Y C -0.009 175.869 175.900 -0.037 0.000 1.222 81 Y CA -0.251 57.735 58.100 -0.190 0.000 1.061 81 Y CB 0.919 38.896 38.460 -0.805 0.000 1.314 81 Y HN 1.592 nan 8.280 nan 0.000 0.453 82 T N -0.342 114.204 114.554 -0.013 0.000 2.916 82 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 82 T C -1.501 173.282 174.700 0.138 0.000 1.055 82 T CA -0.867 61.225 62.100 -0.014 0.000 1.009 82 T CB 2.072 70.944 68.868 0.006 0.000 1.118 82 T HN 0.960 nan 8.240 nan 0.000 0.497 83 N N 0.140 118.922 118.700 0.137 0.000 2.249 83 N HA 0.460 5.200 4.740 -0.000 0.000 0.296 83 N C -1.556 174.093 175.510 0.232 0.000 1.051 83 N CA -0.578 52.576 53.050 0.175 0.000 0.815 83 N CB 1.972 40.461 38.487 0.003 0.000 1.487 83 N HN 0.705 nan 8.380 nan 0.000 0.475 84 T N 2.521 117.190 114.554 0.192 0.000 2.840 84 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 84 T C -0.477 174.327 174.700 0.172 0.000 0.991 84 T CA -0.533 61.662 62.100 0.159 0.000 0.964 84 T CB 1.413 70.335 68.868 0.092 0.000 0.954 84 T HN 0.495 nan 8.240 nan 0.000 0.438 85 R N 2.130 122.747 120.500 0.195 0.000 2.711 85 R HA 0.682 5.022 4.340 -0.000 0.000 0.284 85 R C -1.127 175.235 176.300 0.103 0.000 0.968 85 R CA -0.895 55.311 56.100 0.176 0.000 0.924 85 R CB 1.222 31.702 30.300 0.300 0.000 1.162 85 R HN 0.522 nan 8.270 nan 0.000 0.465 86 K N 2.597 123.030 120.400 0.055 0.000 2.541 86 K HA 0.231 4.551 4.320 -0.000 0.000 0.250 86 K C -1.482 175.102 176.600 -0.027 0.000 0.950 86 K CA -0.472 55.830 56.287 0.026 0.000 0.805 86 K CB 1.659 34.167 32.500 0.013 0.000 1.166 86 K HN 0.601 nan 8.250 nan 0.000 0.430 87 E N 4.850 125.046 120.200 -0.007 0.000 2.151 87 E HA 0.327 4.676 4.350 -0.000 0.000 0.275 87 E C -0.627 175.889 176.600 -0.140 0.000 0.936 87 E CA -0.689 55.645 56.400 -0.110 0.000 0.777 87 E CB 1.927 31.621 29.700 -0.009 0.000 1.108 87 E HN 0.462 nan 8.360 nan 0.000 0.401 88 I N 3.888 124.303 120.570 -0.258 0.000 2.359 88 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 88 I C -0.733 175.199 176.117 -0.308 0.000 1.018 88 I CA -0.712 60.466 61.300 -0.203 0.000 1.173 88 I CB 0.375 38.287 38.000 -0.146 0.000 1.326 88 I HN 0.431 nan 8.210 nan 0.000 0.462 89 Y N 4.087 124.284 120.300 -0.172 0.000 2.301 89 Y HA 0.012 4.562 4.550 -0.000 0.000 0.328 89 Y C 1.748 177.609 175.900 -0.065 0.000 1.242 89 Y CA -0.349 57.662 58.100 -0.148 0.000 1.323 89 Y CB 0.781 39.175 38.460 -0.110 0.000 1.266 89 Y HN 0.601 nan 8.280 nan 0.000 0.527 90 E N -0.219 120.044 120.200 0.105 0.000 2.267 90 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 90 E C 0.293 176.997 176.600 0.174 0.000 0.998 90 E CA 1.566 58.042 56.400 0.125 0.000 0.830 90 E CB -0.191 29.602 29.700 0.156 0.000 0.751 90 E HN 0.741 nan 8.360 nan 0.000 0.491 91 D N -0.582 119.984 120.400 0.277 0.000 2.358 91 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 91 D C 1.270 177.618 176.300 0.080 0.000 1.123 91 D CA 0.323 54.438 54.000 0.192 0.000 0.833 91 D CB 0.521 41.463 40.800 0.236 0.000 0.946 91 D HN 0.333 nan 8.370 nan 0.000 0.505 92 G N -0.515 108.297 108.800 0.020 0.000 2.234 92 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 92 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 92 G C 0.744 175.484 174.900 -0.267 0.000 0.997 92 G CA -0.092 44.962 45.100 -0.077 0.000 0.623 92 G HN 0.780 nan 8.290 nan 0.000 0.514 93 G N 0.125 108.632 108.800 -0.489 0.000 2.353 93 G HA2 0.466 4.426 3.960 -0.000 0.000 0.239 93 G HA3 0.466 4.426 3.960 -0.000 0.000 0.239 93 G C -0.119 174.215 174.900 -0.944 0.000 1.295 93 G CA 0.245 44.435 45.100 -1.516 0.000 0.884 93 G HN 0.794 nan 8.290 nan 0.000 0.537 94 I N 1.895 121.920 120.570 -0.909 0.000 2.466 94 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 94 I C -0.524 175.462 176.117 -0.218 0.000 1.026 94 I CA -0.622 60.401 61.300 -0.463 0.000 1.078 94 I CB 2.206 39.830 38.000 -0.627 0.000 1.249 94 I HN 0.149 nan 8.210 nan 0.000 0.429 95 L N 6.278 127.550 121.223 0.083 0.000 2.319 95 L HA 0.495 4.834 4.340 -0.000 0.000 0.281 95 L C -0.749 176.191 176.870 0.117 0.000 1.005 95 L CA -0.381 54.572 54.840 0.187 0.000 0.828 95 L CB 1.725 43.981 42.059 0.328 0.000 1.227 95 L HN 0.657 nan 8.230 nan 0.000 0.415 96 E N 3.607 123.869 120.200 0.103 0.000 2.151 96 E HA 0.507 4.856 4.350 -0.000 0.000 0.275 96 E C -1.254 175.355 176.600 0.014 0.000 0.936 96 E CA -0.532 55.913 56.400 0.075 0.000 0.777 96 E CB 2.619 32.381 29.700 0.103 0.000 1.108 96 E HN 0.250 nan 8.360 nan 0.000 0.401 97 V N 3.100 123.002 119.914 -0.020 0.000 2.577 97 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 97 V C -0.780 175.169 176.094 -0.242 0.000 1.042 97 V CA -1.116 61.066 62.300 -0.197 0.000 0.872 97 V CB 1.827 33.510 31.823 -0.233 0.000 0.998 97 V HN 0.618 nan 8.190 nan 0.000 0.423 98 N N 3.540 122.016 118.700 -0.373 0.000 2.407 98 N HA 0.697 5.437 4.740 -0.000 0.000 0.277 98 N C -1.339 173.900 175.510 -0.452 0.000 0.995 98 N CA -0.283 52.611 53.050 -0.259 0.000 0.903 98 N CB 1.404 39.791 38.487 -0.166 0.000 1.218 98 N HN 0.539 nan 8.380 nan 0.000 0.487 99 F N 1.483 121.282 119.950 -0.251 0.000 2.411 99 F HA 0.527 5.054 4.527 -0.000 0.000 0.352 99 F C 0.721 176.180 175.800 -0.568 0.000 1.123 99 F CA -0.661 57.061 58.000 -0.463 0.000 1.044 99 F CB 1.197 39.918 39.000 -0.465 0.000 1.135 99 F HN 0.096 nan 8.300 nan 0.000 0.461 100 R N 2.739 122.904 120.500 -0.559 0.000 2.686 100 R HA 0.608 4.948 4.340 -0.000 0.000 0.286 100 R C -1.706 174.159 176.300 -0.726 0.000 0.969 100 R CA -1.074 54.743 56.100 -0.472 0.000 0.898 100 R CB 2.302 32.460 30.300 -0.237 0.000 1.183 100 R HN 0.557 nan 8.270 nan 0.000 0.456 101 Y N -0.372 119.793 120.300 -0.226 0.000 2.570 101 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 101 Y C 0.308 176.002 175.900 -0.343 0.000 1.014 101 Y CA -0.779 57.126 58.100 -0.324 0.000 1.063 101 Y CB 2.582 40.754 38.460 -0.479 0.000 1.272 101 Y HN 0.559 nan 8.280 nan 0.000 0.477 102 T N -1.808 112.584 114.554 -0.271 0.000 2.900 102 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 102 T C -1.590 172.898 174.700 -0.354 0.000 1.044 102 T CA -0.983 61.009 62.100 -0.180 0.000 0.995 102 T CB 1.243 70.080 68.868 -0.051 0.000 1.072 102 T HN 0.415 nan 8.240 nan 0.000 0.473 103 Y N -0.047 120.303 120.300 0.084 0.000 2.485 103 Y HA 0.711 5.261 4.550 -0.000 0.000 0.345 103 Y C 0.508 176.460 175.900 0.086 0.000 0.998 103 Y CA -0.978 57.167 58.100 0.075 0.000 1.059 103 Y CB 2.140 40.635 38.460 0.058 0.000 1.234 103 Y HN 0.735 nan 8.280 nan 0.000 0.461 104 E N 0.946 121.292 120.200 0.243 0.000 2.410 104 E HA 0.291 4.641 4.350 -0.000 0.000 0.269 104 E C -1.624 175.123 176.600 0.245 0.000 0.937 104 E CA -1.331 55.195 56.400 0.210 0.000 0.793 104 E CB 2.255 32.048 29.700 0.155 0.000 1.314 104 E HN 0.456 nan 8.360 nan 0.000 0.447 105 F N 2.879 122.896 119.950 0.113 0.000 2.612 105 F HA -0.088 4.439 4.527 -0.000 0.000 0.389 105 F C 1.297 177.171 175.800 0.123 0.000 1.055 105 F CA 0.948 59.011 58.000 0.106 0.000 1.232 105 F CB -0.310 38.729 39.000 0.065 0.000 1.044 105 F HN 0.662 nan 8.300 nan 0.000 0.560 106 N N 3.040 121.423 118.700 -0.529 0.000 2.713 106 N HA -0.306 4.433 4.740 -0.000 0.000 0.251 106 N C -0.544 174.983 175.510 0.029 0.000 1.117 106 N CA 1.065 53.901 53.050 -0.357 0.000 0.770 106 N CB -0.571 37.517 38.487 -0.666 0.000 1.137 106 N HN 0.734 nan 8.380 nan 0.000 0.566 107 K N 0.843 121.315 120.400 0.119 0.000 2.501 107 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 107 K C -1.175 175.498 176.600 0.122 0.000 0.934 107 K CA -0.630 55.729 56.287 0.120 0.000 0.797 107 K CB 1.352 33.899 32.500 0.078 0.000 1.270 107 K HN 0.097 nan 8.250 nan 0.000 0.431 108 I N 5.702 126.306 120.570 0.056 0.000 2.362 108 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 108 I C -0.414 175.738 176.117 0.058 0.000 0.994 108 I CA -0.900 60.380 61.300 -0.033 0.000 1.158 108 I CB 1.575 39.507 38.000 -0.114 0.000 1.315 108 I HN 0.472 nan 8.210 nan 0.000 0.451 109 I N 5.533 126.125 120.570 0.036 0.000 2.355 109 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 109 I C 0.608 176.812 176.117 0.144 0.000 0.999 109 I CA -0.374 60.990 61.300 0.107 0.000 1.163 109 I CB 1.626 39.642 38.000 0.027 0.000 1.316 109 I HN 0.600 nan 8.210 nan 0.000 0.454 110 G N 3.402 112.357 108.800 0.259 0.000 2.348 110 G HA2 0.391 4.350 3.960 -0.000 0.000 0.312 110 G HA3 0.391 4.350 3.960 -0.000 0.000 0.312 110 G C -1.220 173.618 174.900 -0.103 0.000 1.126 110 G CA -0.195 44.887 45.100 -0.031 0.000 0.865 110 G HN 0.613 nan 8.290 nan 0.000 0.474 111 D N 1.238 121.488 120.400 -0.249 0.000 2.453 111 D HA 0.396 5.035 4.640 -0.000 0.000 0.238 111 D C -0.583 175.562 176.300 -0.257 0.000 1.088 111 D CA -0.365 53.551 54.000 -0.141 0.000 0.854 111 D CB 1.530 42.266 40.800 -0.107 0.000 1.076 111 D HN 0.142 nan 8.370 nan 0.000 0.533 112 V N 4.428 124.184 119.914 -0.262 0.000 2.313 112 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 112 V C 0.156 175.857 176.094 -0.655 0.000 1.017 112 V CA -0.895 61.109 62.300 -0.494 0.000 0.823 112 V CB 1.264 32.823 31.823 -0.440 0.000 1.010 112 V HN 0.546 nan 8.190 nan 0.000 0.443 113 E N 3.605 123.404 120.200 -0.668 0.000 2.167 113 E HA 0.368 4.718 4.350 -0.000 0.000 0.284 113 E C -1.159 175.160 176.600 -0.468 0.000 1.016 113 E CA -0.319 55.641 56.400 -0.733 0.000 0.817 113 E CB 1.360 30.802 29.700 -0.430 0.000 1.080 113 E HN 0.780 nan 8.360 nan 0.000 0.397 114 C N 7.649 126.721 119.300 -0.380 0.000 2.322 114 C HA 0.541 5.001 4.460 -0.000 0.000 0.324 114 C C -1.065 173.905 174.990 -0.034 0.000 1.249 114 C CA -0.719 58.217 59.018 -0.137 0.000 1.453 114 C CB -0.387 27.381 27.740 0.048 0.000 2.145 114 C HN 0.594 nan 8.230 nan 0.000 0.466 115 I N 6.052 126.639 120.570 0.028 0.000 2.410 115 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 115 I C 0.709 176.944 176.117 0.196 0.000 1.009 115 I CA -0.029 61.334 61.300 0.104 0.000 1.111 115 I CB 0.939 38.992 38.000 0.088 0.000 1.262 115 I HN 0.890 nan 8.210 nan 0.000 0.443 116 G N 5.604 114.535 108.800 0.219 0.000 2.415 116 G HA2 0.705 4.665 3.960 -0.000 0.000 0.327 116 G HA3 0.705 4.665 3.960 -0.000 0.000 0.327 116 G C -1.045 174.047 174.900 0.321 0.000 1.182 116 G CA -0.253 44.996 45.100 0.248 0.000 0.924 116 G HN 0.807 nan 8.290 nan 0.000 0.470 117 H N -1.525 117.676 119.070 0.217 0.000 3.037 117 H HA 0.627 5.183 4.556 -0.000 0.000 0.355 117 H C 0.651 175.994 175.328 0.025 0.000 1.263 117 H CA -0.526 55.606 56.048 0.140 0.000 1.129 117 H CB 1.549 31.355 29.762 0.074 0.000 1.861 117 H HN 1.427 nan 8.280 nan 0.000 0.546 118 G N -0.089 108.796 108.800 0.142 0.000 2.179 118 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 118 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 118 G C -0.335 174.521 174.900 -0.073 0.000 0.977 118 G CA 0.100 45.204 45.100 0.006 0.000 0.641 118 G HN 0.514 nan 8.290 nan 0.000 0.533 119 F N 3.345 123.336 119.950 0.069 0.000 2.502 119 F HA 0.374 4.901 4.527 -0.000 0.000 0.371 119 F C -0.602 175.319 175.800 0.201 0.000 1.083 119 F CA -1.537 56.511 58.000 0.080 0.000 1.174 119 F CB 0.735 39.712 39.000 -0.038 0.000 1.096 119 F HN -0.037 nan 8.300 nan 0.000 0.545 120 P HA 0.022 nan 4.420 nan 0.000 0.272 120 P C 0.448 177.935 177.300 0.313 0.000 1.230 120 P CA -0.139 63.095 63.100 0.224 0.000 0.788 120 P CB 1.100 32.880 31.700 0.134 0.000 0.949 121 S N 0.802 116.603 115.700 0.168 0.000 2.419 121 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 121 S C 1.288 175.984 174.600 0.160 0.000 1.019 121 S CA 0.933 59.182 58.200 0.082 0.000 0.982 121 S CB -0.711 62.471 63.200 -0.031 0.000 0.789 121 S HN 0.421 nan 8.310 nan 0.000 0.490 122 Q N 1.414 121.298 119.800 0.139 0.000 2.280 122 Q HA 0.364 4.704 4.340 -0.000 0.000 0.202 122 Q C 0.430 176.478 176.000 0.079 0.000 0.903 122 Q CA -0.030 55.831 55.803 0.096 0.000 0.948 122 Q CB 0.002 28.766 28.738 0.044 0.000 1.058 122 Q HN 0.564 nan 8.270 nan 0.000 0.493 123 S N 1.979 117.770 115.700 0.151 0.000 2.558 123 S HA 0.040 4.510 4.470 -0.000 0.000 0.288 123 S C -1.499 172.983 174.600 -0.197 0.000 1.318 123 S CA -1.035 57.142 58.200 -0.038 0.000 1.056 123 S CB 0.785 63.999 63.200 0.024 0.000 0.853 123 S HN -0.017 nan 8.310 nan 0.000 0.505 124 P HA -0.126 nan 4.420 nan 0.000 0.218 124 P C 1.243 178.332 177.300 -0.352 0.000 1.146 124 P CA 1.142 63.995 63.100 -0.411 0.000 0.813 124 P CB -0.231 31.092 31.700 -0.629 0.000 0.778 125 I N -5.980 114.301 120.570 -0.482 0.000 2.916 125 I HA -0.099 4.071 4.170 -0.000 0.000 0.267 125 I C 1.109 176.940 176.117 -0.476 0.000 1.263 125 I CA 1.554 62.517 61.300 -0.563 0.000 1.471 125 I CB -0.853 36.609 38.000 -0.898 0.000 1.089 125 I HN -0.156 nan 8.210 nan 0.000 0.468 126 F N 0.851 120.737 119.950 -0.107 0.000 2.653 126 F HA 0.334 4.861 4.527 -0.000 0.000 0.304 126 F C 1.569 177.331 175.800 -0.063 0.000 1.092 126 F CA -0.405 57.559 58.000 -0.060 0.000 1.279 126 F CB 0.283 39.260 39.000 -0.040 0.000 1.044 126 F HN -0.121 nan 8.300 nan 0.000 0.564 127 K N -0.339 120.085 120.400 0.041 0.000 2.374 127 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 127 K C -0.230 176.357 176.600 -0.022 0.000 1.040 127 K CA 0.248 56.539 56.287 0.006 0.000 1.085 127 K CB 0.003 32.485 32.500 -0.030 0.000 0.873 127 K HN 0.043 nan 8.250 nan 0.000 0.539 128 D N 1.187 121.568 120.400 -0.032 0.000 2.772 128 D HA -0.133 4.507 4.640 -0.000 0.000 0.233 128 D C 0.639 176.904 176.300 -0.059 0.000 1.143 128 D CA 1.591 55.573 54.000 -0.030 0.000 0.700 128 D CB -1.345 39.452 40.800 -0.005 0.000 1.076 128 D HN 0.437 nan 8.370 nan 0.000 0.430 129 T N -3.216 111.279 114.554 -0.098 0.000 3.014 129 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 129 T C 1.213 175.816 174.700 -0.162 0.000 1.060 129 T CA -0.278 61.755 62.100 -0.112 0.000 1.040 129 T CB 0.652 69.457 68.868 -0.105 0.000 0.971 129 T HN 0.234 nan 8.240 nan 0.000 0.497 130 I N 3.294 123.728 120.570 -0.227 0.000 2.496 130 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 130 I C 1.457 177.201 176.117 -0.622 0.000 1.080 130 I CA -0.409 60.675 61.300 -0.361 0.000 1.404 130 I CB 1.651 39.365 38.000 -0.478 0.000 1.403 130 I HN 0.084 nan 8.210 nan 0.000 0.539 131 V N 2.780 122.352 119.914 -0.571 0.000 3.570 131 V HA 0.311 4.431 4.120 -0.000 0.000 0.257 131 V C 0.216 175.891 176.094 -0.699 0.000 1.272 131 V CA 0.385 62.330 62.300 -0.592 0.000 1.079 131 V CB -0.468 31.221 31.823 -0.223 0.000 0.829 131 V HN 0.895 nan 8.190 nan 0.000 0.454 132 K N -0.771 119.343 120.400 -0.476 0.000 2.660 132 K HA 0.505 4.825 4.320 -0.000 0.000 0.285 132 K C -1.373 175.405 176.600 0.296 0.000 0.997 132 K CA -0.357 55.928 56.287 -0.005 0.000 0.861 132 K CB 1.241 33.814 32.500 0.121 0.000 1.469 132 K HN -0.072 nan 8.250 nan 0.000 0.395 133 S N 1.163 117.125 115.700 0.437 0.000 2.438 133 S HA 0.341 4.811 4.470 -0.000 0.000 0.293 133 S C -0.122 174.611 174.600 0.222 0.000 1.141 133 S CA -0.777 57.620 58.200 0.328 0.000 1.080 133 S CB 0.356 63.752 63.200 0.327 0.000 0.978 133 S HN 0.549 nan 8.310 nan 0.000 0.479 134 C N 5.522 124.906 119.300 0.140 0.000 2.656 134 C HA 0.403 4.863 4.460 -0.000 0.000 0.391 134 C C -1.296 173.736 174.990 0.069 0.000 1.300 134 C CA -1.212 57.874 59.018 0.114 0.000 2.302 134 C CB -0.491 27.300 27.740 0.084 0.000 2.655 134 C HN 0.622 nan 8.230 nan 0.000 0.656 135 P HA 0.329 nan 4.420 nan 0.000 0.273 135 P C -0.531 176.679 177.300 -0.150 0.000 1.250 135 P CA 0.309 63.358 63.100 -0.086 0.000 0.793 135 P CB 0.644 32.277 31.700 -0.111 0.000 1.011 136 T N -3.141 111.242 114.554 -0.286 0.000 2.864 136 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 136 T C -0.939 173.565 174.700 -0.326 0.000 1.166 136 T CA -0.751 61.184 62.100 -0.276 0.000 1.007 136 T CB 1.113 69.744 68.868 -0.396 0.000 1.219 136 T HN 0.145 nan 8.240 nan 0.000 0.506 137 V N 1.926 121.732 119.914 -0.181 0.000 2.488 137 V HA 0.467 4.586 4.120 -0.000 0.000 0.293 137 V C -0.883 175.213 176.094 0.004 0.000 1.027 137 V CA -0.736 61.538 62.300 -0.042 0.000 0.862 137 V CB 1.287 33.169 31.823 0.098 0.000 1.008 137 V HN 1.121 nan 8.190 nan 0.000 0.428 138 D N 3.954 124.324 120.400 -0.051 0.000 2.255 138 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 138 D C -0.572 175.825 176.300 0.162 0.000 1.078 138 D CA -0.304 53.742 54.000 0.077 0.000 0.896 138 D CB 1.780 42.523 40.800 -0.094 0.000 1.194 138 D HN 0.394 nan 8.370 nan 0.000 0.429 139 L N 4.053 125.373 121.223 0.161 0.000 2.257 139 L HA 0.452 4.792 4.340 -0.000 0.000 0.290 139 L C -1.000 175.823 176.870 -0.079 0.000 1.044 139 L CA -0.152 54.676 54.840 -0.020 0.000 0.810 139 L CB 0.730 42.820 42.059 0.050 0.000 1.193 139 L HN 0.503 nan 8.230 nan 0.000 0.425 140 M N 6.800 126.279 119.600 -0.202 0.000 2.149 140 M HA 0.422 4.902 4.480 -0.000 0.000 0.342 140 M C -1.193 175.056 176.300 -0.087 0.000 1.068 140 M CA -0.302 54.961 55.300 -0.062 0.000 0.991 140 M CB 1.386 34.017 32.600 0.051 0.000 1.596 140 M HN 0.473 nan 8.290 nan 0.000 0.439 141 L N 6.290 127.502 121.223 -0.019 0.000 2.298 141 L HA 0.467 4.806 4.340 -0.000 0.000 0.284 141 L C -2.030 174.861 176.870 0.036 0.000 1.013 141 L CA -1.903 52.920 54.840 -0.029 0.000 0.824 141 L CB 1.458 43.498 42.059 -0.033 0.000 1.221 141 L HN 0.373 nan 8.230 nan 0.000 0.418 142 P HA 0.059 nan 4.420 nan 0.000 0.267 142 P C 0.310 177.621 177.300 0.018 0.000 1.328 142 P CA -0.253 62.884 63.100 0.062 0.000 0.990 142 P CB 0.959 32.702 31.700 0.071 0.000 1.168 143 M N 0.711 120.328 119.600 0.029 0.000 2.236 143 M HA 0.033 4.513 4.480 -0.000 0.000 0.266 143 M C 1.241 177.551 176.300 0.016 0.000 1.070 143 M CA 1.085 56.397 55.300 0.020 0.000 1.137 143 M CB -0.811 31.809 32.600 0.034 0.000 1.378 143 M HN 0.267 nan 8.290 nan 0.000 0.426 144 S N -1.350 114.362 115.700 0.020 0.000 2.806 144 S HA 0.648 5.118 4.470 -0.000 0.000 0.306 144 S C 0.898 175.495 174.600 -0.004 0.000 1.167 144 S CA -0.165 58.043 58.200 0.014 0.000 0.847 144 S CB 1.328 64.547 63.200 0.031 0.000 1.216 144 S HN 0.299 nan 8.310 nan 0.000 0.532 145 G N 1.278 110.072 108.800 -0.010 0.000 2.598 145 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.215 145 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.215 145 G C 0.761 175.629 174.900 -0.055 0.000 1.131 145 G CA 0.843 45.922 45.100 -0.036 0.000 0.785 145 G HN 0.788 nan 8.290 nan 0.000 0.539 146 N N -0.910 117.789 118.700 -0.002 0.000 2.143 146 N HA 0.127 4.867 4.740 -0.000 0.000 0.229 146 N C -0.343 175.274 175.510 0.180 0.000 1.294 146 N CA -0.192 52.890 53.050 0.054 0.000 0.883 146 N CB 0.673 39.236 38.487 0.125 0.000 1.148 146 N HN 0.050 nan 8.380 nan 0.000 0.511 147 I N 1.908 122.549 120.570 0.119 0.000 2.465 147 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 147 I C -0.365 175.836 176.117 0.139 0.000 1.014 147 I CA -0.784 60.622 61.300 0.176 0.000 1.093 147 I CB 2.156 40.230 38.000 0.123 0.000 1.267 147 I HN -0.070 nan 8.210 nan 0.000 0.431 148 I N 4.450 125.142 120.570 0.204 0.000 2.436 148 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 148 I C 0.098 176.304 176.117 0.148 0.000 1.010 148 I CA -0.680 60.717 61.300 0.160 0.000 1.098 148 I CB 2.209 40.321 38.000 0.187 0.000 1.266 148 I HN 0.632 nan 8.210 nan 0.000 0.434 149 A N 4.711 127.591 122.820 0.100 0.000 2.260 149 A HA 0.617 4.937 4.320 -0.000 0.000 0.314 149 A C -0.210 177.419 177.584 0.076 0.000 1.257 149 A CA -0.352 51.733 52.037 0.081 0.000 0.871 149 A CB 1.001 20.030 19.000 0.049 0.000 1.166 149 A HN 0.633 nan 8.150 nan 0.000 0.522 150 S N 2.213 117.970 115.700 0.095 0.000 2.472 150 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 150 S C -0.373 174.272 174.600 0.075 0.000 1.099 150 S CA -0.137 58.129 58.200 0.110 0.000 1.077 150 S CB 1.245 64.546 63.200 0.168 0.000 1.031 150 S HN 1.413 nan 8.310 nan 0.000 0.487 151 S N 2.979 118.736 115.700 0.096 0.000 2.536 151 S HA 0.826 5.296 4.470 -0.000 0.000 0.271 151 S C -1.876 172.795 174.600 0.118 0.000 1.134 151 S CA -0.611 57.581 58.200 -0.013 0.000 0.897 151 S CB 0.968 64.157 63.200 -0.018 0.000 1.094 151 S HN 1.194 nan 8.310 nan 0.000 0.473 152 Y N 0.044 120.340 120.300 -0.007 0.000 2.687 152 Y HA 0.744 5.294 4.550 -0.000 0.000 0.338 152 Y C -0.771 175.099 175.900 -0.049 0.000 1.189 152 Y CA -1.047 57.044 58.100 -0.016 0.000 1.097 152 Y CB 0.347 38.801 38.460 -0.010 0.000 1.342 152 Y HN 0.782 nan 8.280 nan 0.000 0.461 153 A N 2.508 125.392 122.820 0.106 0.000 2.282 153 A HA 0.964 5.284 4.320 -0.000 0.000 0.319 153 A C -0.347 177.291 177.584 0.089 0.000 1.121 153 A CA -0.650 51.384 52.037 -0.005 0.000 0.836 153 A CB 0.938 19.915 19.000 -0.038 0.000 1.146 153 A HN 1.005 nan 8.150 nan 0.000 0.494 154 R N -0.309 120.174 120.500 -0.029 0.000 2.799 154 R HA 0.856 5.196 4.340 -0.000 0.000 0.270 154 R C -0.986 175.216 176.300 -0.162 0.000 1.010 154 R CA -0.431 55.647 56.100 -0.037 0.000 0.916 154 R CB 1.806 32.125 30.300 0.032 0.000 1.228 154 R HN 1.231 nan 8.270 nan 0.000 0.469 155 A N 1.390 124.111 122.820 -0.165 0.000 2.515 155 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 155 A C -1.647 175.894 177.584 -0.073 0.000 1.059 155 A CA -0.785 51.199 52.037 -0.088 0.000 0.698 155 A CB 1.266 20.253 19.000 -0.022 0.000 1.289 155 A HN 0.548 nan 8.150 nan 0.000 0.404 156 F N 0.792 120.880 119.950 0.230 0.000 2.422 156 F HA 0.518 5.045 4.527 -0.000 0.000 0.333 156 F C 0.749 176.709 175.800 0.266 0.000 1.095 156 F CA -0.170 57.958 58.000 0.214 0.000 1.038 156 F CB 1.902 41.036 39.000 0.224 0.000 1.156 156 F HN 0.685 nan 8.300 nan 0.000 0.483 157 Q N 3.983 123.995 119.800 0.355 0.000 2.256 157 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 157 Q C -1.252 174.742 176.000 -0.010 0.000 0.936 157 Q CA -0.594 55.283 55.803 0.122 0.000 0.903 157 Q CB 1.254 30.041 28.738 0.081 0.000 1.263 157 Q HN 0.670 nan 8.270 nan 0.000 0.440 158 L N 2.960 124.121 121.223 -0.103 0.000 2.400 158 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 158 L C 1.251 178.041 176.870 -0.133 0.000 1.061 158 L CA -0.681 54.094 54.840 -0.108 0.000 0.799 158 L CB 0.583 42.592 42.059 -0.083 0.000 1.240 158 L HN 0.746 nan 8.230 nan 0.000 0.461 159 K N 0.495 120.826 120.400 -0.114 0.000 2.228 159 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 159 K C 0.852 177.401 176.600 -0.086 0.000 1.045 159 K CA 1.752 57.983 56.287 -0.093 0.000 0.931 159 K CB -0.136 32.320 32.500 -0.074 0.000 0.727 159 K HN 0.661 nan 8.250 nan 0.000 0.458 160 D N -1.523 118.818 120.400 -0.098 0.000 2.340 160 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 160 D C 1.031 177.255 176.300 -0.127 0.000 1.081 160 D CA 0.597 54.543 54.000 -0.091 0.000 0.842 160 D CB 0.369 41.125 40.800 -0.074 0.000 0.934 160 D HN 0.223 nan 8.370 nan 0.000 0.511 161 G N 0.404 109.095 108.800 -0.181 0.000 2.199 161 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 161 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 161 G C 0.515 175.096 174.900 -0.532 0.000 0.982 161 G CA 0.535 45.470 45.100 -0.276 0.000 0.632 161 G HN 0.820 nan 8.290 nan 0.000 0.529 162 S N -0.371 115.083 115.700 -0.410 0.000 2.634 162 S HA 0.787 5.256 4.470 -0.000 0.000 0.261 162 S C -0.050 174.189 174.600 -0.602 0.000 1.271 162 S CA -0.434 57.505 58.200 -0.434 0.000 0.985 162 S CB 1.164 64.284 63.200 -0.134 0.000 0.968 162 S HN 0.517 nan 8.310 nan 0.000 0.568 163 F N -0.051 119.962 119.950 0.105 0.000 2.538 163 F HA 0.534 5.061 4.527 -0.000 0.000 0.325 163 F C -0.529 175.419 175.800 0.247 0.000 1.066 163 F CA -1.005 57.087 58.000 0.154 0.000 0.946 163 F CB 1.421 40.486 39.000 0.109 0.000 1.199 163 F HN 0.669 nan 8.300 nan 0.000 0.473 164 Y N 2.251 122.762 120.300 0.351 0.000 2.338 164 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 164 Y C -0.365 175.749 175.900 0.356 0.000 0.965 164 Y CA -1.429 56.862 58.100 0.319 0.000 1.208 164 Y CB 0.889 39.541 38.460 0.319 0.000 1.132 164 Y HN 0.696 nan 8.280 nan 0.000 0.469 165 T N 2.391 117.012 114.554 0.113 0.000 2.952 165 T HA 0.995 5.345 4.350 -0.000 0.000 0.286 165 T C -0.594 173.919 174.700 -0.311 0.000 1.024 165 T CA -0.420 61.623 62.100 -0.094 0.000 1.029 165 T CB 1.862 70.714 68.868 -0.028 0.000 1.094 165 T HN 1.032 nan 8.240 nan 0.000 0.515 166 A N 0.847 123.396 122.820 -0.452 0.000 2.587 166 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 166 A C -1.135 176.203 177.584 -0.410 0.000 1.087 166 A CA -0.875 50.758 52.037 -0.675 0.000 0.692 166 A CB 1.603 19.696 19.000 -1.512 0.000 1.291 166 A HN 0.724 nan 8.150 nan 0.000 0.407 167 E N 0.601 120.588 120.200 -0.354 0.000 2.151 167 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 167 E C -1.102 175.311 176.600 -0.313 0.000 0.936 167 E CA -0.345 55.899 56.400 -0.261 0.000 0.777 167 E CB 1.880 31.474 29.700 -0.177 0.000 1.108 167 E HN 0.395 nan 8.360 nan 0.000 0.401 168 V N 3.074 122.753 119.914 -0.392 0.000 2.628 168 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 168 V C -0.094 175.734 176.094 -0.443 0.000 1.045 168 V CA -0.833 61.184 62.300 -0.472 0.000 0.905 168 V CB 2.083 33.441 31.823 -0.774 0.000 0.997 168 V HN 0.465 nan 8.190 nan 0.000 0.436 169 K N 2.930 123.176 120.400 -0.256 0.000 2.422 169 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 169 K C -1.319 175.257 176.600 -0.040 0.000 0.933 169 K CA -0.857 55.345 56.287 -0.141 0.000 0.798 169 K CB 2.266 34.723 32.500 -0.071 0.000 1.238 169 K HN 0.632 nan 8.250 nan 0.000 0.428 170 N N 1.847 120.567 118.700 0.034 0.000 2.249 170 N HA 0.190 4.930 4.740 -0.000 0.000 0.296 170 N C -1.518 174.072 175.510 0.133 0.000 1.051 170 N CA -0.605 52.523 53.050 0.131 0.000 0.815 170 N CB 2.053 40.682 38.487 0.237 0.000 1.487 170 N HN 0.555 nan 8.380 nan 0.000 0.475 171 N N 3.080 121.864 118.700 0.141 0.000 2.518 171 N HA 0.318 5.058 4.740 -0.000 0.000 0.254 171 N C -0.975 174.637 175.510 0.169 0.000 0.979 171 N CA -0.350 52.781 53.050 0.136 0.000 0.930 171 N CB 0.960 39.509 38.487 0.104 0.000 1.152 171 N HN 0.470 nan 8.380 nan 0.000 0.505 172 I N 2.024 122.718 120.570 0.208 0.000 2.291 172 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 172 I C -0.047 176.201 176.117 0.217 0.000 1.064 172 I CA -0.527 60.901 61.300 0.214 0.000 1.269 172 I CB 0.756 38.928 38.000 0.288 0.000 1.418 172 I HN 0.296 nan 8.210 nan 0.000 0.485 173 D N 7.493 127.976 120.400 0.139 0.000 2.373 173 D HA 0.312 4.952 4.640 -0.000 0.000 0.227 173 D C -0.903 175.471 176.300 0.124 0.000 1.091 173 D CA -0.332 53.772 54.000 0.173 0.000 0.840 173 D CB 0.727 41.604 40.800 0.128 0.000 1.060 173 D HN 0.092 nan 8.370 nan 0.000 0.502 174 F N 2.951 122.990 119.950 0.147 0.000 2.394 174 F HA 0.256 4.783 4.527 -0.000 0.000 0.340 174 F C 1.771 177.639 175.800 0.114 0.000 1.105 174 F CA -0.788 57.304 58.000 0.152 0.000 1.124 174 F CB 1.409 40.451 39.000 0.071 0.000 1.145 174 F HN 0.166 nan 8.300 nan 0.000 0.505 175 K N 1.524 122.086 120.400 0.270 0.000 2.057 175 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 175 K C 0.019 176.715 176.600 0.160 0.000 1.050 175 K CA 1.187 57.579 56.287 0.175 0.000 0.935 175 K CB -0.030 32.553 32.500 0.138 0.000 0.715 175 K HN 0.605 nan 8.250 nan 0.000 0.439 176 N N 0.525 119.337 118.700 0.187 0.000 2.402 176 N HA 0.303 5.043 4.740 -0.000 0.000 0.294 176 N C -2.663 172.916 175.510 0.116 0.000 1.203 176 N CA -1.562 51.566 53.050 0.129 0.000 0.838 176 N CB 1.103 39.655 38.487 0.108 0.000 1.306 176 N HN -0.021 nan 8.380 nan 0.000 0.510 177 P HA 0.063 nan 4.420 nan 0.000 0.265 177 P C 0.073 177.314 177.300 -0.098 0.000 1.187 177 P CA 0.263 63.347 63.100 -0.026 0.000 0.766 177 P CB 0.643 32.322 31.700 -0.035 0.000 0.820 178 I N 2.431 122.838 120.570 -0.272 0.000 2.754 178 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 178 I C 1.771 177.711 176.117 -0.294 0.000 1.166 178 I CA -0.078 60.928 61.300 -0.491 0.000 1.417 178 I CB -0.164 37.432 38.000 -0.674 0.000 1.382 178 I HN 0.453 nan 8.210 nan 0.000 0.588 179 H N 5.753 124.566 119.070 -0.428 0.000 3.094 179 H HA -0.086 4.470 4.556 -0.000 0.000 0.320 179 H C 0.908 176.083 175.328 -0.256 0.000 1.000 179 H CA 0.148 55.912 56.048 -0.474 0.000 1.413 179 H CB 0.901 30.255 29.762 -0.680 0.000 1.405 179 H HN 0.700 nan 8.280 nan 0.000 0.586 180 E N 2.293 122.177 120.200 -0.527 0.000 2.147 180 E HA -0.258 4.091 4.350 -0.000 0.000 0.199 180 E C 1.853 178.398 176.600 -0.092 0.000 1.005 180 E CA 1.868 58.104 56.400 -0.273 0.000 0.810 180 E CB -0.387 29.128 29.700 -0.308 0.000 0.736 180 E HN 0.574 nan 8.360 nan 0.000 0.460 181 S N -0.269 115.462 115.700 0.053 0.000 2.469 181 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 181 S C 0.589 175.248 174.600 0.098 0.000 0.998 181 S CA 0.242 58.510 58.200 0.114 0.000 0.957 181 S CB -0.610 62.707 63.200 0.194 0.000 0.764 181 S HN 0.316 nan 8.310 nan 0.000 0.514 182 F N 5.069 124.984 119.950 -0.058 0.000 2.509 182 F HA 0.370 4.897 4.527 -0.000 0.000 0.350 182 F C 0.767 176.507 175.800 -0.099 0.000 1.220 182 F CA -1.081 56.868 58.000 -0.085 0.000 1.151 182 F CB -0.354 38.556 39.000 -0.151 0.000 1.379 182 F HN 0.259 nan 8.300 nan 0.000 0.610 183 S N 3.975 119.475 115.700 -0.332 0.000 3.129 183 S HA -0.196 4.274 4.470 -0.000 0.000 0.371 183 S C 0.621 175.062 174.600 -0.265 0.000 1.196 183 S CA 0.140 58.171 58.200 -0.282 0.000 0.989 183 S CB 0.286 63.299 63.200 -0.312 0.000 0.695 183 S HN 0.773 nan 8.310 nan 0.000 0.499 184 K N 2.284 122.598 120.400 -0.144 0.000 2.358 184 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 184 K C 1.537 178.078 176.600 -0.098 0.000 1.030 184 K CA 0.494 56.723 56.287 -0.098 0.000 1.097 184 K CB 0.535 32.999 32.500 -0.060 0.000 0.862 184 K HN 0.759 nan 8.250 nan 0.000 0.534 185 S N -0.691 114.941 115.700 -0.112 0.000 2.557 185 S HA 0.342 4.812 4.470 -0.000 0.000 0.223 185 S C 0.659 175.193 174.600 -0.109 0.000 0.969 185 S CA -0.148 57.997 58.200 -0.092 0.000 0.927 185 S CB 0.590 63.744 63.200 -0.077 0.000 0.806 185 S HN 0.182 nan 8.310 nan 0.000 0.489 186 G N 1.514 110.220 108.800 -0.155 0.000 2.576 186 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 186 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 186 G C -3.541 171.201 174.900 -0.263 0.000 1.442 186 G CA -1.152 43.843 45.100 -0.175 0.000 0.792 186 G HN 0.089 nan 8.290 nan 0.000 0.491 187 P HA 0.543 nan 4.420 nan 0.000 0.278 187 P C -0.768 176.156 177.300 -0.627 0.000 1.258 187 P CA -0.412 62.417 63.100 -0.451 0.000 0.811 187 P CB 1.523 32.926 31.700 -0.494 0.000 1.063 188 M N 0.398 119.573 119.600 -0.707 0.000 2.690 188 M HA 0.500 4.980 4.480 -0.000 0.000 0.302 188 M C -0.585 175.200 176.300 -0.857 0.000 1.234 188 M CA -0.522 54.376 55.300 -0.670 0.000 0.853 188 M CB 1.445 33.742 32.600 -0.506 0.000 1.748 188 M HN 0.265 nan 8.290 nan 0.000 0.469 189 F N -0.509 119.112 119.950 -0.549 0.000 2.563 189 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 189 F C 0.080 175.543 175.800 -0.562 0.000 1.076 189 F CA -0.611 56.995 58.000 -0.656 0.000 0.921 189 F CB 2.209 40.523 39.000 -1.142 0.000 1.209 189 F HN 0.338 nan 8.300 nan 0.000 0.462 190 T N 1.149 115.657 114.554 -0.076 0.000 2.815 190 T HA 0.167 4.517 4.350 -0.000 0.000 0.289 190 T C -1.055 173.716 174.700 0.119 0.000 1.000 190 T CA -0.519 61.576 62.100 -0.008 0.000 0.958 190 T CB 0.541 69.316 68.868 -0.155 0.000 0.944 190 T HN 0.514 nan 8.240 nan 0.000 0.442 191 H N 4.144 123.351 119.070 0.228 0.000 2.527 191 H HA 0.462 5.018 4.556 -0.000 0.000 0.321 191 H C -0.420 174.921 175.328 0.022 0.000 1.087 191 H CA -0.331 55.800 56.048 0.139 0.000 1.337 191 H CB 0.662 30.498 29.762 0.123 0.000 1.440 191 H HN 0.536 nan 8.280 nan 0.000 0.490 192 R N 3.992 124.238 120.500 -0.425 0.000 2.686 192 R HA 0.422 4.762 4.340 -0.000 0.000 0.283 192 R C -0.577 175.561 176.300 -0.269 0.000 0.978 192 R CA -0.982 54.979 56.100 -0.230 0.000 0.897 192 R CB 2.847 32.993 30.300 -0.256 0.000 1.192 192 R HN 0.705 nan 8.270 nan 0.000 0.457 193 R N 0.969 121.466 120.500 -0.005 0.000 2.668 193 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 193 R C -1.481 174.930 176.300 0.186 0.000 1.019 193 R CA -0.676 55.476 56.100 0.087 0.000 0.894 193 R CB 2.075 32.487 30.300 0.187 0.000 1.228 193 R HN 0.444 nan 8.270 nan 0.000 0.460 194 V N -1.173 118.861 119.914 0.199 0.000 3.040 194 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 194 V C -1.013 175.210 176.094 0.214 0.000 1.115 194 V CA -0.854 61.576 62.300 0.217 0.000 0.998 194 V CB 2.179 34.148 31.823 0.244 0.000 1.042 194 V HN 0.935 nan 8.190 nan 0.000 0.433 195 E N 1.427 121.736 120.200 0.181 0.000 2.235 195 E HA 0.496 4.846 4.350 -0.000 0.000 0.252 195 E C -1.267 175.374 176.600 0.069 0.000 0.886 195 E CA -0.375 56.111 56.400 0.143 0.000 0.767 195 E CB 2.032 31.829 29.700 0.160 0.000 1.205 195 E HN 0.844 nan 8.360 nan 0.000 0.421 196 E N 1.371 121.587 120.200 0.027 0.000 2.191 196 E HA 0.463 4.813 4.350 -0.000 0.000 0.274 196 E C -0.786 175.645 176.600 -0.281 0.000 0.948 196 E CA -0.685 55.572 56.400 -0.237 0.000 0.802 196 E CB 2.014 31.513 29.700 -0.335 0.000 1.137 196 E HN 0.112 nan 8.360 nan 0.000 0.397 197 T N 2.683 116.962 114.554 -0.458 0.000 3.103 197 T HA 0.258 4.608 4.350 -0.000 0.000 0.352 197 T C -1.209 173.369 174.700 -0.204 0.000 1.048 197 T CA -0.814 61.153 62.100 -0.221 0.000 1.175 197 T CB 0.014 68.842 68.868 -0.066 0.000 1.029 197 T HN 0.344 nan 8.240 nan 0.000 0.498 198 H N 1.245 120.218 119.070 -0.161 0.000 2.771 198 H HA 0.846 5.402 4.556 -0.000 0.000 0.367 198 H C 0.385 175.636 175.328 -0.128 0.000 1.172 198 H CA -0.723 55.189 56.048 -0.226 0.000 1.186 198 H CB 2.010 31.468 29.762 -0.507 0.000 1.790 198 H HN 0.635 nan 8.280 nan 0.000 0.556 199 T N -2.035 112.531 114.554 0.019 0.000 2.804 199 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 199 T C 0.634 175.285 174.700 -0.083 0.000 1.099 199 T CA -1.030 61.062 62.100 -0.014 0.000 1.011 199 T CB 1.800 70.659 68.868 -0.013 0.000 1.291 199 T HN 0.260 nan 8.240 nan 0.000 0.523 200 K N 0.244 120.589 120.400 -0.091 0.000 2.486 200 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 200 K C 1.159 177.668 176.600 -0.150 0.000 1.033 200 K CA 0.751 56.946 56.287 -0.153 0.000 1.004 200 K CB 0.104 32.525 32.500 -0.132 0.000 0.798 200 K HN 0.709 nan 8.250 nan 0.000 0.495 201 E N -0.139 120.000 120.200 -0.102 0.000 2.364 201 E HA 0.095 4.445 4.350 -0.000 0.000 0.203 201 E C -0.127 176.432 176.600 -0.069 0.000 0.888 201 E CA 0.014 56.366 56.400 -0.080 0.000 0.989 201 E CB 0.597 30.267 29.700 -0.051 0.000 0.985 201 E HN 0.115 nan 8.360 nan 0.000 0.499 202 N N 1.158 119.821 118.700 -0.061 0.000 2.461 202 N HA 0.286 5.026 4.740 -0.000 0.000 0.284 202 N C -1.446 174.045 175.510 -0.032 0.000 1.049 202 N CA -0.341 52.685 53.050 -0.039 0.000 0.889 202 N CB 2.223 40.703 38.487 -0.013 0.000 1.365 202 N HN -0.100 nan 8.380 nan 0.000 0.499 203 L N 1.608 122.800 121.223 -0.051 0.000 2.317 203 L HA 0.791 5.131 4.340 -0.000 0.000 0.281 203 L C 0.211 177.158 176.870 0.128 0.000 1.024 203 L CA -0.612 54.218 54.840 -0.018 0.000 0.810 203 L CB 1.568 43.412 42.059 -0.357 0.000 1.240 203 L HN 0.588 nan 8.230 nan 0.000 0.427 204 A N 4.522 127.514 122.820 0.287 0.000 2.422 204 A HA 0.942 5.262 4.320 -0.000 0.000 0.302 204 A C -0.974 176.680 177.584 0.117 0.000 1.041 204 A CA -0.473 51.644 52.037 0.133 0.000 0.708 204 A CB 1.815 20.850 19.000 0.058 0.000 1.257 204 A HN 0.726 nan 8.150 nan 0.000 0.414 205 M N 2.383 122.041 119.600 0.096 0.000 2.471 205 M HA 0.572 5.051 4.480 -0.000 0.000 0.284 205 M C -2.234 174.091 176.300 0.042 0.000 1.203 205 M CA -0.466 54.883 55.300 0.083 0.000 0.915 205 M CB 2.082 34.788 32.600 0.175 0.000 1.734 205 M HN 0.475 nan 8.290 nan 0.000 0.485 206 V N 2.581 122.511 119.914 0.027 0.000 2.540 206 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 206 V C -0.906 175.150 176.094 -0.062 0.000 1.035 206 V CA -0.504 61.761 62.300 -0.058 0.000 0.873 206 V CB 1.879 33.676 31.823 -0.043 0.000 0.992 206 V HN 0.852 nan 8.190 nan 0.000 0.428 207 E N 3.203 123.297 120.200 -0.177 0.000 2.248 207 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 207 E C -2.082 174.356 176.600 -0.269 0.000 0.877 207 E CA -0.621 55.727 56.400 -0.087 0.000 0.759 207 E CB 2.034 31.756 29.700 0.038 0.000 1.182 207 E HN 0.618 nan 8.360 nan 0.000 0.418 208 Y N 1.923 122.281 120.300 0.096 0.000 2.341 208 Y HA 0.332 4.882 4.550 -0.000 0.000 0.338 208 Y C -0.176 175.790 175.900 0.110 0.000 0.965 208 Y CA -0.645 57.519 58.100 0.107 0.000 1.108 208 Y CB 2.065 40.586 38.460 0.102 0.000 1.180 208 Y HN 0.375 nan 8.280 nan 0.000 0.458 209 Q N 3.050 122.992 119.800 0.236 0.000 2.356 209 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 209 Q C -1.309 174.786 176.000 0.158 0.000 1.058 209 Q CA -1.032 54.868 55.803 0.162 0.000 0.802 209 Q CB 3.032 31.831 28.738 0.101 0.000 1.303 209 Q HN 0.593 nan 8.270 nan 0.000 0.444 210 Q N 1.727 121.618 119.800 0.151 0.000 2.275 210 Q HA 0.380 4.719 4.340 -0.000 0.000 0.266 210 Q C -1.284 174.807 176.000 0.152 0.000 1.002 210 Q CA -0.467 55.413 55.803 0.128 0.000 0.761 210 Q CB 2.659 31.470 28.738 0.122 0.000 1.255 210 Q HN 0.402 nan 8.270 nan 0.000 0.446 211 V N 5.035 124.911 119.914 -0.063 0.000 2.498 211 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 211 V C -0.322 175.830 176.094 0.096 0.000 1.048 211 V CA -0.092 62.113 62.300 -0.158 0.000 0.967 211 V CB 0.034 31.399 31.823 -0.763 0.000 0.988 211 V HN 0.608 nan 8.190 nan 0.000 0.473 212 F N 2.463 122.397 119.950 -0.026 0.000 2.643 212 F HA 0.713 5.240 4.527 -0.000 0.000 0.314 212 F C -0.018 175.832 175.800 0.084 0.000 1.096 212 F CA -1.149 56.864 58.000 0.023 0.000 0.953 212 F CB 1.865 40.878 39.000 0.023 0.000 1.345 212 F HN 0.382 nan 8.300 nan 0.000 0.468 213 N N -0.979 117.822 118.700 0.168 0.000 2.116 213 N HA 0.327 5.067 4.740 -0.000 0.000 0.230 213 N C -1.217 174.394 175.510 0.168 0.000 1.326 213 N CA -0.247 52.846 53.050 0.071 0.000 0.867 213 N CB 0.980 39.444 38.487 -0.037 0.000 1.174 213 N HN 0.437 nan 8.380 nan 0.000 0.506 214 S N -0.383 115.485 115.700 0.282 0.000 2.618 214 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 214 S C -0.556 174.174 174.600 0.217 0.000 1.138 214 S CA -0.725 57.591 58.200 0.193 0.000 0.844 214 S CB 1.693 64.959 63.200 0.109 0.000 1.127 214 S HN 0.425 nan 8.310 nan 0.000 0.474 215 A N 2.502 125.382 122.820 0.099 0.000 2.448 215 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 215 A C -0.804 176.762 177.584 -0.030 0.000 1.080 215 A CA -0.692 51.363 52.037 0.030 0.000 0.779 215 A CB -0.589 18.411 19.000 -0.000 0.000 1.026 215 A HN 0.673 nan 8.150 nan 0.000 0.499 216 P HA -0.093 nan 4.420 nan 0.000 0.215 216 P C 0.397 177.640 177.300 -0.096 0.000 1.157 216 P CA 1.117 64.123 63.100 -0.157 0.000 0.863 216 P CB 0.180 31.755 31.700 -0.209 0.000 0.787 217 R N 0.000 120.456 120.500 -0.073 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 217 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535