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 3bhj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGIHVALVTG GNKGIGLAIV RDLCRLFSGD VVLTARDVTR GQAAVQQLQA DATA SEQUENCE EGLSPRFHQL DIDDLQSIRA LRDFLRKEYG GLDVLVNNAG IAFKVADPTP DATA SEQUENCE FHIQAEVTMK TNFFGTRDVC TELLPLIKPQ GRVVNVSSIM SVRALKSCSP DATA SEQUENCE ELQQKFRSET ITEEELVGLM NKFVEDTKKG VHQKEGWPSS AYGVTKIGVT DATA SEQUENCE VLSRIHARKL SEQRKGDKIL LNACCPGWVR TDMAGPKATK SPEEGAETPV DATA SEQUENCE YLALLPPDAE GPHGQFVSEK RVEQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.557 174.600 -0.071 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 G N 0.065 108.835 108.800 -0.051 0.000 2.683 3 G HA2 0.492 4.465 3.960 0.021 0.000 0.260 3 G HA3 0.492 4.465 3.960 0.021 0.000 0.260 3 G C 0.252 175.069 174.900 -0.139 0.000 1.238 3 G CA 0.075 45.139 45.100 -0.061 0.000 0.934 3 G HN 1.294 nan 8.290 nan 0.000 0.534 4 I N 0.491 121.025 120.570 -0.061 0.000 2.683 4 I HA 0.061 4.243 4.170 0.021 0.000 0.286 4 I C 0.210 176.341 176.117 0.024 0.000 1.175 4 I CA -0.607 60.659 61.300 -0.057 0.000 1.429 4 I CB 0.291 38.351 38.000 0.100 0.000 1.371 4 I HN 0.411 nan 8.210 nan 0.000 0.569 5 H N 6.143 125.258 119.070 0.076 0.000 2.615 5 H HA 0.426 4.996 4.556 0.023 0.000 0.363 5 H C -0.439 174.996 175.328 0.179 0.000 1.148 5 H CA -0.473 55.635 56.048 0.099 0.000 1.401 5 H CB 1.614 31.367 29.762 -0.014 0.000 1.461 5 H HN 0.420 nan 8.280 nan 0.000 0.588 6 V N 0.688 120.752 119.914 0.250 0.000 2.808 6 V HA 0.655 4.788 4.120 0.021 0.000 0.308 6 V C -1.097 174.833 176.094 -0.274 0.000 1.099 6 V CA -0.561 61.661 62.300 -0.131 0.000 0.920 6 V CB 1.662 32.915 31.823 -0.951 0.000 1.014 6 V HN 1.019 nan 8.190 nan 0.000 0.425 7 A N 6.187 128.669 122.820 -0.564 0.000 2.355 7 A HA 0.966 5.298 4.320 0.021 0.000 0.324 7 A C -1.325 176.031 177.584 -0.381 0.000 1.117 7 A CA -0.652 50.944 52.037 -0.735 0.000 0.785 7 A CB 1.668 19.864 19.000 -1.340 0.000 1.254 7 A HN 1.334 nan 8.150 nan 0.000 0.453 8 L N 2.208 123.262 121.223 -0.282 0.000 2.431 8 L HA 0.754 5.107 4.340 0.021 0.000 0.266 8 L C -1.597 175.191 176.870 -0.137 0.000 0.978 8 L CA -0.610 54.128 54.840 -0.169 0.000 0.822 8 L CB 2.257 44.237 42.059 -0.132 0.000 1.310 8 L HN 0.477 nan 8.230 nan 0.000 0.409 9 V N 2.203 122.060 119.914 -0.094 0.000 2.540 9 V HA 0.507 4.639 4.120 0.021 0.000 0.302 9 V C 0.180 176.247 176.094 -0.044 0.000 1.035 9 V CA -0.448 61.812 62.300 -0.066 0.000 0.873 9 V CB 1.940 33.734 31.823 -0.047 0.000 0.992 9 V HN 0.844 nan 8.190 nan 0.000 0.428 10 T N 0.612 115.143 114.554 -0.040 0.000 2.909 10 T HA 0.553 4.916 4.350 0.021 0.000 0.289 10 T C 0.886 175.583 174.700 -0.005 0.000 1.005 10 T CA 0.342 62.427 62.100 -0.025 0.000 1.084 10 T CB 1.312 70.163 68.868 -0.029 0.000 0.975 10 T HN 2.066 nan 8.240 nan 0.000 0.509 11 G N 1.158 109.963 108.800 0.009 0.000 2.350 11 G HA2 -0.078 3.895 3.960 0.021 0.000 0.298 11 G HA3 -0.078 3.895 3.960 0.021 0.000 0.298 11 G C 0.713 175.629 174.900 0.026 0.000 1.037 11 G CA -0.010 45.103 45.100 0.022 0.000 1.074 11 G HN 1.478 nan 8.290 nan 0.000 0.511 12 G N -0.091 108.734 108.800 0.041 0.000 3.088 12 G HA2 0.126 4.099 3.960 0.021 0.000 0.217 12 G HA3 0.126 4.099 3.960 0.021 0.000 0.217 12 G C 1.312 176.244 174.900 0.054 0.000 1.159 12 G CA 0.709 45.835 45.100 0.044 0.000 0.760 12 G HN 0.775 nan 8.290 nan 0.000 0.550 13 N N 0.887 119.621 118.700 0.057 0.000 2.446 13 N HA 0.016 4.769 4.740 0.021 0.000 0.179 13 N C 0.679 176.199 175.510 0.017 0.000 1.054 13 N CA 0.441 53.516 53.050 0.042 0.000 0.905 13 N CB 0.183 38.696 38.487 0.043 0.000 0.973 13 N HN 0.535 nan 8.380 nan 0.000 0.448 14 K N -2.188 118.221 120.400 0.014 0.000 2.556 14 K HA 0.500 4.833 4.320 0.021 0.000 0.289 14 K C 0.273 176.875 176.600 0.004 0.000 1.040 14 K CA -0.402 55.888 56.287 0.004 0.000 0.894 14 K CB 1.226 33.724 32.500 -0.003 0.000 1.547 14 K HN -0.085 nan 8.250 nan 0.000 0.417 15 G N 0.926 109.724 108.800 -0.003 0.000 2.564 15 G HA2 -0.333 3.640 3.960 0.021 0.000 0.273 15 G HA3 -0.333 3.640 3.960 0.021 0.000 0.273 15 G C 0.756 175.657 174.900 0.002 0.000 1.242 15 G CA 0.447 45.545 45.100 -0.003 0.000 0.951 15 G HN 0.673 nan 8.290 nan 0.000 0.564 16 I N 1.680 122.255 120.570 0.008 0.000 2.226 16 I HA -0.063 4.120 4.170 0.021 0.000 0.245 16 I C 3.122 179.245 176.117 0.010 0.000 1.100 16 I CA 1.951 63.258 61.300 0.011 0.000 1.374 16 I CB -0.761 37.252 38.000 0.022 0.000 1.057 16 I HN 0.685 nan 8.210 nan 0.000 0.413 17 G N 1.181 109.988 108.800 0.012 0.000 2.476 17 G HA2 -0.297 3.676 3.960 0.021 0.000 0.218 17 G HA3 -0.297 3.676 3.960 0.021 0.000 0.218 17 G C 1.647 176.553 174.900 0.010 0.000 1.164 17 G CA 0.948 46.054 45.100 0.009 0.000 0.768 17 G HN 0.280 nan 8.290 nan 0.000 0.560 18 L N 1.377 122.608 121.223 0.013 0.000 2.046 18 L HA 0.152 4.505 4.340 0.021 0.000 0.208 18 L C 3.054 179.930 176.870 0.011 0.000 1.077 18 L CA 2.191 57.040 54.840 0.014 0.000 0.747 18 L CB -0.797 41.268 42.059 0.011 0.000 0.896 18 L HN 0.243 nan 8.230 nan 0.000 0.432 19 A N -0.358 122.466 122.820 0.008 0.000 1.933 19 A HA -0.169 4.163 4.320 0.021 0.000 0.218 19 A C 2.267 179.857 177.584 0.010 0.000 1.175 19 A CA 2.014 54.056 52.037 0.008 0.000 0.628 19 A CB -0.840 18.163 19.000 0.004 0.000 0.814 19 A HN 0.520 nan 8.150 nan 0.000 0.444 20 I N -0.530 120.044 120.570 0.007 0.000 2.179 20 I HA -0.222 3.960 4.170 0.021 0.000 0.242 20 I C 2.365 178.482 176.117 -0.001 0.000 1.088 20 I CA 1.171 62.472 61.300 0.001 0.000 1.357 20 I CB -0.429 37.565 38.000 -0.009 0.000 1.051 20 I HN 0.150 nan 8.210 nan 0.000 0.409 21 V N 0.942 120.857 119.914 0.001 0.000 2.282 21 V HA -0.345 3.788 4.120 0.021 0.000 0.249 21 V C 2.664 178.770 176.094 0.020 0.000 1.057 21 V CA 2.226 64.530 62.300 0.006 0.000 1.032 21 V CB -0.837 30.997 31.823 0.020 0.000 0.645 21 V HN 0.437 nan 8.190 nan 0.000 0.447 22 R N -0.066 120.447 120.500 0.023 0.000 2.083 22 R HA -0.214 4.139 4.340 0.021 0.000 0.237 22 R C 2.058 178.378 176.300 0.034 0.000 1.137 22 R CA 2.287 58.404 56.100 0.028 0.000 0.951 22 R CB -0.398 29.914 30.300 0.021 0.000 0.851 22 R HN 0.523 nan 8.270 nan 0.000 0.434 23 D N 0.464 120.882 120.400 0.031 0.000 2.117 23 D HA -0.128 4.525 4.640 0.021 0.000 0.198 23 D C 2.013 178.347 176.300 0.057 0.000 0.982 23 D CA 1.023 55.047 54.000 0.040 0.000 0.828 23 D CB -0.151 40.670 40.800 0.035 0.000 0.967 23 D HN 0.282 nan 8.370 nan 0.000 0.464 24 L N 0.204 121.457 121.223 0.050 0.000 2.083 24 L HA -0.163 4.190 4.340 0.021 0.000 0.209 24 L C 2.581 179.527 176.870 0.127 0.000 1.083 24 L CA 0.603 55.492 54.840 0.081 0.000 0.752 24 L CB -0.409 41.643 42.059 -0.012 0.000 0.899 24 L HN 0.119 nan 8.230 nan 0.000 0.433 25 C N -0.144 119.209 119.300 0.087 0.000 2.401 25 C HA -0.166 4.306 4.460 0.021 0.000 0.276 25 C C 2.935 177.980 174.990 0.092 0.000 1.233 25 C CA 0.878 59.953 59.018 0.095 0.000 1.753 25 C CB -1.005 26.777 27.740 0.069 0.000 2.029 25 C HN 0.434 nan 8.230 nan 0.000 0.478 26 R N -0.285 120.261 120.500 0.076 0.000 2.161 26 R HA 0.137 4.490 4.340 0.021 0.000 0.213 26 R C 1.698 178.038 176.300 0.068 0.000 1.055 26 R CA 0.879 57.016 56.100 0.062 0.000 0.996 26 R CB -0.057 30.271 30.300 0.046 0.000 0.901 26 R HN 0.525 nan 8.270 nan 0.000 0.456 27 L N -1.357 119.922 121.223 0.094 0.000 2.717 27 L HA 0.232 4.585 4.340 0.021 0.000 0.239 27 L C 0.308 177.252 176.870 0.123 0.000 1.086 27 L CA -0.339 54.556 54.840 0.091 0.000 0.897 27 L CB 0.342 42.452 42.059 0.086 0.000 1.214 27 L HN -0.020 nan 8.230 nan 0.000 0.508 28 F N 1.040 120.997 119.950 0.012 0.000 2.438 28 F HA 0.197 4.735 4.527 0.019 0.000 0.356 28 F C 0.782 176.599 175.800 0.029 0.000 1.099 28 F CA -0.248 57.758 58.000 0.010 0.000 1.185 28 F CB 1.102 40.102 39.000 0.000 0.000 1.115 28 F HN -0.235 nan 8.300 nan 0.000 0.526 29 S N 4.989 120.287 115.700 -0.669 0.000 3.919 29 S HA 0.563 5.046 4.470 0.021 0.000 0.245 29 S C 0.329 174.610 174.600 -0.532 0.000 1.344 29 S CA 0.289 58.226 58.200 -0.439 0.000 0.896 29 S CB -0.528 62.504 63.200 -0.280 0.000 1.557 29 S HN 1.123 nan 8.310 nan 0.000 0.468 30 G N 1.942 110.605 108.800 -0.229 0.000 2.345 30 G HA2 0.160 4.133 3.960 0.021 0.000 0.285 30 G HA3 0.160 4.133 3.960 0.021 0.000 0.285 30 G C -2.186 172.887 174.900 0.289 0.000 1.297 30 G CA -0.954 44.168 45.100 0.038 0.000 0.875 30 G HN 0.325 nan 8.290 nan 0.000 0.506 31 D N -0.380 120.203 120.400 0.305 0.000 2.304 31 D HA 0.544 5.196 4.640 0.021 0.000 0.247 31 D C -0.063 176.343 176.300 0.178 0.000 1.089 31 D CA 0.124 54.262 54.000 0.230 0.000 0.910 31 D CB 1.857 42.797 40.800 0.232 0.000 1.199 31 D HN 0.311 nan 8.370 nan 0.000 0.426 32 V N 2.052 122.037 119.914 0.120 0.000 2.483 32 V HA 0.265 4.398 4.120 0.021 0.000 0.297 32 V C -0.178 175.939 176.094 0.038 0.000 1.027 32 V CA -0.842 61.467 62.300 0.016 0.000 0.855 32 V CB 1.988 33.833 31.823 0.037 0.000 0.995 32 V HN 0.239 nan 8.190 nan 0.000 0.424 33 V N 6.196 126.106 119.914 -0.008 0.000 2.333 33 V HA 0.393 4.526 4.120 0.021 0.000 0.274 33 V C -0.015 176.084 176.094 0.009 0.000 1.028 33 V CA -0.437 61.884 62.300 0.036 0.000 0.851 33 V CB 1.530 33.378 31.823 0.041 0.000 1.000 33 V HN 0.741 nan 8.190 nan 0.000 0.456 34 L N 6.302 127.566 121.223 0.067 0.000 2.319 34 L HA 0.559 4.912 4.340 0.021 0.000 0.280 34 L C 0.628 177.528 176.870 0.051 0.000 1.099 34 L CA 0.284 55.181 54.840 0.096 0.000 0.828 34 L CB 1.204 43.374 42.059 0.184 0.000 1.150 34 L HN 0.892 nan 8.230 nan 0.000 0.442 35 T N 2.383 116.935 114.554 -0.004 0.000 2.912 35 T HA 0.906 5.269 4.350 0.021 0.000 0.288 35 T C -0.547 174.194 174.700 0.067 0.000 1.030 35 T CA -0.385 61.653 62.100 -0.103 0.000 1.020 35 T CB 1.975 70.764 68.868 -0.131 0.000 1.056 35 T HN 0.868 nan 8.240 nan 0.000 0.480 36 A N 1.927 124.813 122.820 0.109 0.000 2.589 36 A HA 0.637 4.970 4.320 0.021 0.000 0.296 36 A C 0.856 178.520 177.584 0.133 0.000 1.062 36 A CA -0.888 51.253 52.037 0.174 0.000 0.686 36 A CB 1.323 20.495 19.000 0.287 0.000 1.282 36 A HN 1.027 nan 8.150 nan 0.000 0.404 37 R N 0.548 121.098 120.500 0.083 0.000 2.115 37 R HA 0.011 4.364 4.340 0.021 0.000 0.226 37 R C -0.152 176.191 176.300 0.073 0.000 1.100 37 R CA 1.145 57.280 56.100 0.059 0.000 0.980 37 R CB 0.031 30.351 30.300 0.034 0.000 0.875 37 R HN 0.548 nan 8.270 nan 0.000 0.445 38 D N 1.481 121.927 120.400 0.077 0.000 2.359 38 D HA 0.018 4.671 4.640 0.021 0.000 0.230 38 D C 0.877 177.224 176.300 0.079 0.000 1.118 38 D CA -0.247 53.786 54.000 0.055 0.000 0.844 38 D CB 2.197 43.009 40.800 0.021 0.000 1.059 38 D HN -0.052 nan 8.370 nan 0.000 0.493 39 V N 4.180 124.142 119.914 0.080 0.000 2.392 39 V HA -0.246 3.887 4.120 0.021 0.000 0.249 39 V C 2.265 178.269 176.094 -0.150 0.000 1.059 39 V CA 3.133 65.470 62.300 0.061 0.000 1.051 39 V CB -0.460 31.411 31.823 0.081 0.000 0.658 39 V HN 0.829 nan 8.190 nan 0.000 0.455 40 T N -2.195 112.302 114.554 -0.097 0.000 2.857 40 T HA -0.173 4.190 4.350 0.021 0.000 0.266 40 T C 2.018 176.635 174.700 -0.139 0.000 1.048 40 T CA 1.299 63.323 62.100 -0.126 0.000 1.139 40 T CB -0.500 68.322 68.868 -0.076 0.000 0.874 40 T HN 0.521 nan 8.240 nan 0.000 0.455 41 R N 0.831 121.275 120.500 -0.093 0.000 2.092 41 R HA 0.090 4.443 4.340 0.021 0.000 0.231 41 R C 2.957 179.189 176.300 -0.113 0.000 1.119 41 R CA 1.227 57.282 56.100 -0.075 0.000 0.970 41 R CB -0.853 29.430 30.300 -0.028 0.000 0.864 41 R HN 0.573 nan 8.270 nan 0.000 0.440 42 G N 0.764 109.470 108.800 -0.155 0.000 2.421 42 G HA2 -0.289 3.684 3.960 0.021 0.000 0.216 42 G HA3 -0.289 3.684 3.960 0.021 0.000 0.216 42 G C 1.256 175.795 174.900 -0.601 0.000 1.171 42 G CA 0.378 45.323 45.100 -0.258 0.000 0.775 42 G HN 0.310 nan 8.290 nan 0.000 0.543 43 Q N 0.140 119.476 119.800 -0.773 0.000 2.096 43 Q HA -0.036 4.317 4.340 0.021 0.000 0.204 43 Q C 3.019 178.855 176.000 -0.273 0.000 0.982 43 Q CA 1.315 56.784 55.803 -0.557 0.000 0.850 43 Q CB -0.284 28.198 28.738 -0.427 0.000 0.901 43 Q HN 0.479 nan 8.270 nan 0.000 0.422 44 A N 0.942 123.639 122.820 -0.203 0.000 1.902 44 A HA -0.163 4.170 4.320 0.021 0.000 0.217 44 A C 2.262 179.792 177.584 -0.091 0.000 1.181 44 A CA 1.670 53.635 52.037 -0.119 0.000 0.623 44 A CB -0.784 18.161 19.000 -0.092 0.000 0.818 44 A HN 0.419 nan 8.150 nan 0.000 0.443 45 A N -0.628 122.137 122.820 -0.092 0.000 1.898 45 A HA 0.031 4.364 4.320 0.021 0.000 0.216 45 A C 2.223 179.788 177.584 -0.032 0.000 1.181 45 A CA 1.659 53.669 52.037 -0.044 0.000 0.620 45 A CB -0.950 18.041 19.000 -0.015 0.000 0.819 45 A HN 0.378 nan 8.150 nan 0.000 0.442 46 V N 0.278 120.160 119.914 -0.053 0.000 2.287 46 V HA -0.305 3.828 4.120 0.021 0.000 0.248 46 V C 2.773 178.852 176.094 -0.024 0.000 1.053 46 V CA 2.169 64.457 62.300 -0.020 0.000 1.027 46 V CB -0.781 31.026 31.823 -0.027 0.000 0.646 46 V HN 0.559 nan 8.190 nan 0.000 0.447 47 Q N -0.353 119.417 119.800 -0.050 0.000 2.096 47 Q HA -0.281 4.072 4.340 0.021 0.000 0.204 47 Q C 2.252 178.239 176.000 -0.022 0.000 0.982 47 Q CA 2.032 57.814 55.803 -0.036 0.000 0.850 47 Q CB -0.465 28.243 28.738 -0.049 0.000 0.901 47 Q HN 0.782 nan 8.270 nan 0.000 0.422 48 Q N 0.368 120.154 119.800 -0.024 0.000 2.061 48 Q HA -0.153 4.200 4.340 0.021 0.000 0.204 48 Q C 2.142 178.139 176.000 -0.004 0.000 0.984 48 Q CA 1.126 56.920 55.803 -0.015 0.000 0.846 48 Q CB -0.040 28.688 28.738 -0.016 0.000 0.902 48 Q HN 0.361 nan 8.270 nan 0.000 0.421 49 L N 0.084 121.308 121.223 0.002 0.000 2.156 49 L HA -0.170 4.183 4.340 0.021 0.000 0.208 49 L C 2.555 179.434 176.870 0.015 0.000 1.095 49 L CA 0.970 55.818 54.840 0.013 0.000 0.770 49 L CB -0.345 41.728 42.059 0.023 0.000 0.914 49 L HN 0.312 nan 8.230 nan 0.000 0.439 50 Q N 0.020 119.826 119.800 0.012 0.000 2.124 50 Q HA -0.171 4.182 4.340 0.021 0.000 0.202 50 Q C 2.432 178.436 176.000 0.008 0.000 0.977 50 Q CA 1.557 57.367 55.803 0.013 0.000 0.850 50 Q CB -0.244 28.500 28.738 0.009 0.000 0.901 50 Q HN 0.551 nan 8.270 nan 0.000 0.429 51 A N 1.094 123.915 122.820 0.002 0.000 2.070 51 A HA -0.195 4.138 4.320 0.021 0.000 0.220 51 A C 1.490 179.076 177.584 0.003 0.000 1.159 51 A CA 1.233 53.271 52.037 0.001 0.000 0.656 51 A CB -0.222 18.776 19.000 -0.004 0.000 0.800 51 A HN 0.328 nan 8.150 nan 0.000 0.453 52 E N -1.598 118.606 120.200 0.006 0.000 2.489 52 E HA 0.274 4.637 4.350 0.021 0.000 0.193 52 E C 1.042 177.650 176.600 0.013 0.000 1.057 52 E CA 0.275 56.680 56.400 0.009 0.000 0.866 52 E CB -0.026 29.680 29.700 0.010 0.000 0.916 52 E HN 0.715 nan 8.360 nan 0.000 0.500 53 G N 1.001 109.810 108.800 0.014 0.000 2.144 53 G HA2 -0.242 3.731 3.960 0.021 0.000 0.218 53 G HA3 -0.242 3.731 3.960 0.021 0.000 0.218 53 G C 0.043 174.957 174.900 0.024 0.000 0.988 53 G CA -0.194 44.916 45.100 0.017 0.000 0.659 53 G HN 0.121 nan 8.290 nan 0.000 0.522 54 L N 0.106 121.346 121.223 0.027 0.000 2.332 54 L HA 0.766 5.119 4.340 0.021 0.000 0.269 54 L C 0.563 177.459 176.870 0.043 0.000 1.016 54 L CA -0.872 53.991 54.840 0.037 0.000 0.809 54 L CB 2.093 44.175 42.059 0.039 0.000 1.280 54 L HN 0.023 nan 8.230 nan 0.000 0.447 55 S N 0.759 116.493 115.700 0.056 0.000 2.327 55 S HA 0.260 4.743 4.470 0.021 0.000 0.203 55 S C -2.337 172.314 174.600 0.087 0.000 1.326 55 S CA -0.813 57.427 58.200 0.066 0.000 1.248 55 S CB 0.079 63.318 63.200 0.065 0.000 1.199 55 S HN 0.426 nan 8.310 nan 0.000 0.422 56 P HA 0.252 nan 4.420 nan 0.000 0.271 56 P C -0.193 177.187 177.300 0.133 0.000 1.218 56 P CA -0.369 62.794 63.100 0.105 0.000 0.780 56 P CB 0.863 32.620 31.700 0.094 0.000 0.901 57 R N 0.946 121.542 120.500 0.159 0.000 2.583 57 R HA 0.518 4.871 4.340 0.021 0.000 0.268 57 R C -0.306 176.129 176.300 0.224 0.000 1.101 57 R CA -0.366 55.853 56.100 0.198 0.000 1.180 57 R CB 0.400 30.850 30.300 0.251 0.000 1.128 57 R HN 0.459 nan 8.270 nan 0.000 0.568 58 F N 0.929 120.907 119.950 0.047 0.000 2.551 58 F HA 0.357 4.896 4.527 0.021 0.000 0.316 58 F C -0.717 175.052 175.800 -0.051 0.000 1.089 58 F CA -0.605 57.394 58.000 -0.002 0.000 0.915 58 F CB 1.515 40.496 39.000 -0.032 0.000 1.186 58 F HN 0.337 nan 8.300 nan 0.000 0.456 59 H N 5.029 123.347 119.070 -1.253 0.000 2.954 59 H HA 0.204 4.773 4.556 0.022 0.000 0.361 59 H C -1.277 173.240 175.328 -1.351 0.000 1.122 59 H CA -0.534 54.806 56.048 -1.180 0.000 1.217 59 H CB 2.164 31.422 29.762 -0.840 0.000 1.776 59 H HN 0.664 nan 8.280 nan 0.000 0.533 60 Q N 3.170 122.409 119.800 -0.935 0.000 2.361 60 Q HA 0.202 4.555 4.340 0.021 0.000 0.276 60 Q C -1.269 174.680 176.000 -0.084 0.000 1.022 60 Q CA -0.124 55.463 55.803 -0.359 0.000 0.898 60 Q CB 0.486 29.139 28.738 -0.142 0.000 1.246 60 Q HN 0.507 nan 8.270 nan 0.000 0.410 61 L N 4.323 125.514 121.223 -0.053 0.000 2.614 61 L HA 0.352 4.705 4.340 0.021 0.000 0.264 61 L C -1.840 175.030 176.870 0.000 0.000 0.940 61 L CA -0.315 54.515 54.840 -0.017 0.000 0.903 61 L CB 2.019 44.052 42.059 -0.044 0.000 1.306 61 L HN 0.548 nan 8.230 nan 0.000 0.410 62 D N 4.750 125.155 120.400 0.008 0.000 2.381 62 D HA 0.297 4.949 4.640 0.021 0.000 0.235 62 D C 1.241 177.546 176.300 0.008 0.000 1.068 62 D CA -0.391 53.616 54.000 0.012 0.000 0.832 62 D CB 1.425 42.235 40.800 0.016 0.000 1.101 62 D HN 0.708 nan 8.370 nan 0.000 0.515 63 I N 0.352 120.926 120.570 0.007 0.000 3.176 63 I HA -0.003 4.179 4.170 0.021 0.000 0.275 63 I C 0.190 176.317 176.117 0.017 0.000 1.298 63 I CA 0.666 61.969 61.300 0.005 0.000 1.445 63 I CB 0.202 38.200 38.000 -0.002 0.000 1.075 63 I HN 0.002 nan 8.210 nan 0.000 0.482 64 D N 0.942 121.356 120.400 0.023 0.000 2.349 64 D HA 0.067 4.719 4.640 0.021 0.000 0.214 64 D C -0.035 176.278 176.300 0.022 0.000 1.063 64 D CA 0.556 54.575 54.000 0.031 0.000 0.847 64 D CB 0.092 40.914 40.800 0.037 0.000 0.933 64 D HN 0.391 nan 8.370 nan 0.000 0.513 65 D N 1.048 121.458 120.400 0.016 0.000 2.453 65 D HA 0.035 4.688 4.640 0.021 0.000 0.238 65 D C 1.036 177.342 176.300 0.011 0.000 1.088 65 D CA -0.608 53.399 54.000 0.013 0.000 0.854 65 D CB 1.337 42.145 40.800 0.013 0.000 1.076 65 D HN -0.197 nan 8.370 nan 0.000 0.533 66 L N 4.107 125.336 121.223 0.010 0.000 2.127 66 L HA -0.148 4.204 4.340 0.021 0.000 0.211 66 L C 1.967 178.842 176.870 0.009 0.000 1.089 66 L CA 1.885 56.730 54.840 0.008 0.000 0.757 66 L CB -0.300 41.763 42.059 0.007 0.000 0.899 66 L HN 0.519 nan 8.230 nan 0.000 0.434 67 Q N -1.800 118.006 119.800 0.011 0.000 2.119 67 Q HA -0.187 4.166 4.340 0.021 0.000 0.201 67 Q C 2.381 178.393 176.000 0.020 0.000 0.972 67 Q CA 1.562 57.374 55.803 0.015 0.000 0.847 67 Q CB -0.244 28.503 28.738 0.014 0.000 0.903 67 Q HN 0.581 nan 8.270 nan 0.000 0.433 68 S N 0.686 116.397 115.700 0.019 0.000 2.368 68 S HA -0.108 4.375 4.470 0.021 0.000 0.224 68 S C 1.939 176.550 174.600 0.018 0.000 1.029 68 S CA 0.722 58.937 58.200 0.025 0.000 0.988 68 S CB -0.146 63.064 63.200 0.018 0.000 0.838 68 S HN 0.290 nan 8.310 nan 0.000 0.462 69 I N 1.068 121.641 120.570 0.005 0.000 2.179 69 I HA -0.195 3.988 4.170 0.021 0.000 0.242 69 I C 2.852 178.963 176.117 -0.009 0.000 1.088 69 I CA 1.363 62.657 61.300 -0.010 0.000 1.357 69 I CB -0.394 37.600 38.000 -0.010 0.000 1.051 69 I HN 0.251 nan 8.210 nan 0.000 0.409 70 R N 0.767 121.270 120.500 0.004 0.000 2.081 70 R HA -0.134 4.219 4.340 0.021 0.000 0.235 70 R C 2.484 178.798 176.300 0.022 0.000 1.131 70 R CA 1.471 57.577 56.100 0.009 0.000 0.960 70 R CB -0.489 29.819 30.300 0.012 0.000 0.856 70 R HN 0.386 nan 8.270 nan 0.000 0.436 71 A N 1.203 124.046 122.820 0.039 0.000 1.902 71 A HA -0.168 4.165 4.320 0.021 0.000 0.217 71 A C 2.074 179.691 177.584 0.055 0.000 1.181 71 A CA 1.134 53.218 52.037 0.079 0.000 0.623 71 A CB -0.438 18.630 19.000 0.114 0.000 0.818 71 A HN 0.247 nan 8.150 nan 0.000 0.443 72 L N -0.074 121.119 121.223 -0.051 0.000 2.056 72 L HA -0.105 4.248 4.340 0.021 0.000 0.207 72 L C 2.434 179.259 176.870 -0.074 0.000 1.078 72 L CA 2.333 57.007 54.840 -0.276 0.000 0.749 72 L CB -0.650 41.248 42.059 -0.269 0.000 0.901 72 L HN 0.477 nan 8.230 nan 0.000 0.433 73 R N -0.425 120.057 120.500 -0.030 0.000 2.094 73 R HA -0.214 4.139 4.340 0.021 0.000 0.239 73 R C 1.862 178.174 176.300 0.019 0.000 1.137 73 R CA 2.231 58.327 56.100 -0.006 0.000 0.943 73 R CB -0.499 29.796 30.300 -0.008 0.000 0.850 73 R HN 0.436 nan 8.270 nan 0.000 0.433 74 D N -0.172 120.251 120.400 0.040 0.000 2.117 74 D HA -0.171 4.482 4.640 0.021 0.000 0.197 74 D C 1.583 177.930 176.300 0.079 0.000 0.987 74 D CA 1.074 55.106 54.000 0.052 0.000 0.829 74 D CB -0.446 40.392 40.800 0.063 0.000 0.961 74 D HN 0.244 nan 8.370 nan 0.000 0.460 75 F N 1.402 121.329 119.950 -0.040 0.000 2.095 75 F HA -0.170 4.370 4.527 0.021 0.000 0.298 75 F C 2.059 177.860 175.800 0.003 0.000 1.104 75 F CA 1.301 59.286 58.000 -0.024 0.000 1.232 75 F CB -0.355 38.584 39.000 -0.101 0.000 0.987 75 F HN -0.111 nan 8.300 nan 0.000 0.475 76 L N -0.328 120.867 121.223 -0.046 0.000 2.056 76 L HA -0.217 4.136 4.340 0.021 0.000 0.207 76 L C 2.755 179.590 176.870 -0.058 0.000 1.078 76 L CA 1.338 56.140 54.840 -0.063 0.000 0.749 76 L CB -0.841 41.235 42.059 0.028 0.000 0.901 76 L HN -0.088 nan 8.230 nan 0.000 0.433 77 R N -0.124 120.349 120.500 -0.045 0.000 2.083 77 R HA -0.192 4.161 4.340 0.021 0.000 0.237 77 R C 2.216 178.470 176.300 -0.078 0.000 1.137 77 R CA 1.709 57.785 56.100 -0.039 0.000 0.951 77 R CB -0.781 29.506 30.300 -0.021 0.000 0.851 77 R HN 0.443 nan 8.270 nan 0.000 0.434 78 K N 0.389 120.722 120.400 -0.112 0.000 2.025 78 K HA -0.118 4.215 4.320 0.021 0.000 0.207 78 K C 2.045 178.506 176.600 -0.232 0.000 1.049 78 K CA 1.866 58.072 56.287 -0.135 0.000 0.933 78 K CB -0.045 32.397 32.500 -0.097 0.000 0.714 78 K HN 0.356 nan 8.250 nan 0.000 0.438 79 E N -1.193 118.758 120.200 -0.415 0.000 2.190 79 E HA -0.098 4.265 4.350 0.021 0.000 0.191 79 E C 1.117 177.290 176.600 -0.711 0.000 0.978 79 E CA 0.885 56.895 56.400 -0.651 0.000 0.839 79 E CB 0.288 29.352 29.700 -1.060 0.000 0.787 79 E HN 0.431 nan 8.360 nan 0.000 0.473 80 Y N -1.022 119.146 120.300 -0.220 0.000 2.423 80 Y HA 0.281 4.844 4.550 0.023 0.000 0.257 80 Y C 1.447 177.298 175.900 -0.082 0.000 1.087 80 Y CA 0.259 58.283 58.100 -0.127 0.000 1.258 80 Y CB 1.346 39.741 38.460 -0.108 0.000 1.237 80 Y HN 0.085 nan 8.280 nan 0.000 0.517 81 G N 0.279 109.099 108.800 0.033 0.000 2.143 81 G HA2 0.064 4.037 3.960 0.021 0.000 0.248 81 G HA3 0.064 4.037 3.960 0.021 0.000 0.248 81 G C 0.589 175.508 174.900 0.032 0.000 0.991 81 G CA 0.300 45.410 45.100 0.017 0.000 0.689 81 G HN 1.078 nan 8.290 nan 0.000 0.522 82 G N -1.767 107.062 108.800 0.048 0.000 2.334 82 G HA2 0.537 4.509 3.960 0.021 0.000 0.249 82 G HA3 0.537 4.509 3.960 0.021 0.000 0.249 82 G C -1.677 173.230 174.900 0.013 0.000 1.327 82 G CA 0.050 45.164 45.100 0.024 0.000 0.979 82 G HN 1.682 nan 8.290 nan 0.000 0.471 83 L N 0.058 121.273 121.223 -0.013 0.000 2.513 83 L HA 0.700 5.053 4.340 0.021 0.000 0.261 83 L C -0.200 176.647 176.870 -0.039 0.000 0.945 83 L CA -0.448 54.357 54.840 -0.059 0.000 0.848 83 L CB 2.030 44.045 42.059 -0.073 0.000 1.334 83 L HN 0.675 nan 8.230 nan 0.000 0.407 84 D N 2.132 122.508 120.400 -0.040 0.000 2.431 84 D HA 0.177 4.830 4.640 0.021 0.000 0.235 84 D C -0.302 175.965 176.300 -0.054 0.000 0.980 84 D CA 0.970 54.971 54.000 0.002 0.000 0.912 84 D CB 1.091 41.972 40.800 0.134 0.000 1.056 84 D HN 0.230 nan 8.370 nan 0.000 0.494 85 V N 1.986 121.803 119.914 -0.162 0.000 2.531 85 V HA 0.335 4.467 4.120 0.021 0.000 0.301 85 V C -1.006 174.964 176.094 -0.206 0.000 1.034 85 V CA -0.806 61.368 62.300 -0.211 0.000 0.865 85 V CB 2.629 34.230 31.823 -0.370 0.000 0.995 85 V HN 0.003 nan 8.190 nan 0.000 0.424 86 L N 6.602 127.739 121.223 -0.142 0.000 2.349 86 L HA 0.731 5.084 4.340 0.021 0.000 0.278 86 L C -0.785 176.023 176.870 -0.102 0.000 0.996 86 L CA -0.124 54.645 54.840 -0.119 0.000 0.825 86 L CB 1.954 43.960 42.059 -0.089 0.000 1.243 86 L HN 0.417 nan 8.230 nan 0.000 0.412 87 V N 5.157 125.011 119.914 -0.100 0.000 2.313 87 V HA 0.420 4.552 4.120 0.021 0.000 0.278 87 V C -0.054 176.005 176.094 -0.059 0.000 1.017 87 V CA -0.687 61.567 62.300 -0.077 0.000 0.823 87 V CB 0.989 32.766 31.823 -0.077 0.000 1.010 87 V HN 0.698 nan 8.190 nan 0.000 0.443 88 N N 3.975 122.645 118.700 -0.050 0.000 2.605 88 N HA 0.060 4.813 4.740 0.021 0.000 0.258 88 N C 0.892 176.384 175.510 -0.029 0.000 1.156 88 N CA 0.150 53.175 53.050 -0.041 0.000 1.008 88 N CB 0.591 39.052 38.487 -0.044 0.000 1.354 88 N HN 0.771 nan 8.380 nan 0.000 0.509 89 N N 1.235 119.923 118.700 -0.020 0.000 2.432 89 N HA 0.029 4.782 4.740 0.021 0.000 0.174 89 N C 0.286 175.803 175.510 0.012 0.000 1.037 89 N CA -0.155 52.893 53.050 -0.003 0.000 0.892 89 N CB 0.267 38.752 38.487 -0.003 0.000 1.049 89 N HN 0.357 nan 8.380 nan 0.000 0.442 90 A N -0.217 122.606 122.820 0.006 0.000 2.565 90 A HA 0.498 4.831 4.320 0.021 0.000 0.237 90 A C 0.575 178.177 177.584 0.030 0.000 1.053 90 A CA 0.710 52.757 52.037 0.017 0.000 0.755 90 A CB -0.518 18.488 19.000 0.009 0.000 0.980 90 A HN 0.474 nan 8.150 nan 0.000 0.506 91 G N 0.478 109.309 108.800 0.050 0.000 2.579 91 G HA2 0.588 4.561 3.960 0.021 0.000 0.292 91 G HA3 0.588 4.561 3.960 0.021 0.000 0.292 91 G C -0.875 174.084 174.900 0.098 0.000 1.484 91 G CA -0.098 45.051 45.100 0.083 0.000 0.813 91 G HN 1.569 nan 8.290 nan 0.000 0.515 92 I N -2.216 118.434 120.570 0.134 0.000 3.042 92 I HA 0.990 5.173 4.170 0.021 0.000 0.310 92 I C -0.343 175.894 176.117 0.200 0.000 1.117 92 I CA -1.606 59.751 61.300 0.095 0.000 1.003 92 I CB 2.489 40.495 38.000 0.010 0.000 1.228 92 I HN 1.160 nan 8.210 nan 0.000 0.443 93 A N 2.513 125.371 122.820 0.063 0.000 2.513 93 A HA 0.713 5.046 4.320 0.021 0.000 0.296 93 A C -1.391 176.183 177.584 -0.017 0.000 1.052 93 A CA -0.387 51.697 52.037 0.080 0.000 0.714 93 A CB 0.841 19.702 19.000 -0.232 0.000 1.279 93 A HN 0.566 nan 8.150 nan 0.000 0.397 94 F N 2.274 122.241 119.950 0.029 0.000 2.459 94 F HA 0.278 4.818 4.527 0.021 0.000 0.346 94 F C 1.295 177.096 175.800 0.002 0.000 1.128 94 F CA 0.414 58.426 58.000 0.019 0.000 1.268 94 F CB 0.846 39.867 39.000 0.035 0.000 1.161 94 F HN 0.379 nan 8.300 nan 0.000 0.583 95 K N 1.905 122.398 120.400 0.154 0.000 2.355 95 K HA 0.065 4.398 4.320 0.021 0.000 0.270 95 K C 1.147 177.818 176.600 0.120 0.000 1.003 95 K CA -0.042 56.302 56.287 0.095 0.000 0.957 95 K CB 0.809 33.349 32.500 0.067 0.000 0.939 95 K HN 0.456 nan 8.250 nan 0.000 0.482 96 V N 1.859 121.820 119.914 0.079 0.000 2.380 96 V HA -0.294 3.839 4.120 0.021 0.000 0.251 96 V C 1.943 178.083 176.094 0.076 0.000 1.063 96 V CA 2.503 64.847 62.300 0.074 0.000 1.055 96 V CB -0.695 31.158 31.823 0.049 0.000 0.657 96 V HN 0.870 nan 8.190 nan 0.000 0.455 97 A N -1.279 121.584 122.820 0.072 0.000 2.251 97 A HA 0.012 4.345 4.320 0.021 0.000 0.209 97 A C 1.057 178.688 177.584 0.077 0.000 1.187 97 A CA 0.030 52.105 52.037 0.064 0.000 0.823 97 A CB -0.327 18.704 19.000 0.051 0.000 0.846 97 A HN 0.473 nan 8.150 nan 0.000 0.486 98 D N 1.275 121.741 120.400 0.110 0.000 2.434 98 D HA 0.082 4.735 4.640 0.021 0.000 0.252 98 D C -1.505 174.852 176.300 0.094 0.000 1.185 98 D CA -1.023 53.057 54.000 0.134 0.000 0.886 98 D CB 1.159 42.112 40.800 0.254 0.000 1.148 98 D HN 0.176 nan 8.370 nan 0.000 0.483 99 P HA 0.014 nan 4.420 nan 0.000 0.253 99 P C 0.059 177.377 177.300 0.031 0.000 1.260 99 P CA -0.146 62.984 63.100 0.050 0.000 0.800 99 P CB 0.032 31.759 31.700 0.044 0.000 1.162 100 T N 3.517 118.084 114.554 0.022 0.000 2.905 100 T HA 0.072 4.434 4.350 0.021 0.000 0.299 100 T C -2.255 172.382 174.700 -0.106 0.000 1.024 100 T CA -0.163 61.905 62.100 -0.053 0.000 1.151 100 T CB -0.465 68.342 68.868 -0.102 0.000 0.987 100 T HN 0.097 nan 8.240 nan 0.000 0.535 101 P HA 0.001 nan 4.420 nan 0.000 0.265 101 P C 0.511 177.730 177.300 -0.135 0.000 1.187 101 P CA -0.200 62.867 63.100 -0.055 0.000 0.766 101 P CB 0.308 31.979 31.700 -0.049 0.000 0.820 102 F N 3.989 123.860 119.950 -0.131 0.000 2.161 102 F HA -0.267 4.272 4.527 0.021 0.000 0.300 102 F C 2.432 178.085 175.800 -0.244 0.000 1.089 102 F CA 1.933 59.827 58.000 -0.175 0.000 1.282 102 F CB -0.574 38.374 39.000 -0.086 0.000 1.010 102 F HN 0.519 nan 8.300 nan 0.000 0.485 103 H N -0.659 118.273 119.070 -0.230 0.000 2.421 103 H HA -0.121 4.447 4.556 0.021 0.000 0.298 103 H C 2.143 177.266 175.328 -0.343 0.000 1.087 103 H CA 1.729 57.572 56.048 -0.342 0.000 1.330 103 H CB -0.799 28.856 29.762 -0.180 0.000 1.388 103 H HN 0.261 nan 8.280 nan 0.000 0.526 104 I N 1.660 121.697 120.570 -0.889 0.000 2.286 104 I HA -0.190 3.992 4.170 0.021 0.000 0.245 104 I C 2.643 178.437 176.117 -0.537 0.000 1.104 104 I CA 0.806 61.743 61.300 -0.605 0.000 1.397 104 I CB -0.962 36.718 38.000 -0.534 0.000 1.072 104 I HN 0.285 nan 8.210 nan 0.000 0.417 105 Q N 0.694 120.030 119.800 -0.773 0.000 2.112 105 Q HA -0.210 4.143 4.340 0.021 0.000 0.206 105 Q C 2.408 178.087 176.000 -0.536 0.000 0.987 105 Q CA 2.110 57.306 55.803 -1.011 0.000 0.858 105 Q CB -0.231 27.937 28.738 -0.949 0.000 0.905 105 Q HN 0.548 nan 8.270 nan 0.000 0.420 106 A N 1.194 123.627 122.820 -0.646 0.000 1.858 106 A HA -0.256 4.077 4.320 0.021 0.000 0.216 106 A C 1.949 179.417 177.584 -0.194 0.000 1.190 106 A CA 1.664 53.427 52.037 -0.457 0.000 0.617 106 A CB -0.609 17.885 19.000 -0.845 0.000 0.827 106 A HN 0.450 nan 8.150 nan 0.000 0.443 107 E N -0.328 119.747 120.200 -0.208 0.000 2.051 107 E HA -0.145 4.218 4.350 0.021 0.000 0.192 107 E C 1.864 178.483 176.600 0.032 0.000 0.991 107 E CA 1.607 57.967 56.400 -0.066 0.000 0.799 107 E CB -0.127 29.527 29.700 -0.076 0.000 0.748 107 E HN 0.298 nan 8.360 nan 0.000 0.449 108 V N 0.595 120.535 119.914 0.043 0.000 2.379 108 V HA -0.208 3.925 4.120 0.021 0.000 0.245 108 V C 2.349 178.573 176.094 0.216 0.000 1.044 108 V CA 2.095 64.493 62.300 0.164 0.000 1.036 108 V CB -0.609 31.397 31.823 0.304 0.000 0.664 108 V HN 0.384 nan 8.190 nan 0.000 0.453 109 T N -0.202 114.502 114.554 0.250 0.000 2.777 109 T HA -0.222 4.141 4.350 0.021 0.000 0.266 109 T C 1.879 176.680 174.700 0.169 0.000 1.040 109 T CA 1.962 64.208 62.100 0.244 0.000 1.141 109 T CB -0.309 68.728 68.868 0.281 0.000 0.868 109 T HN 0.309 nan 8.240 nan 0.000 0.444 110 M N 1.554 121.249 119.600 0.157 0.000 2.117 110 M HA 0.008 4.501 4.480 0.021 0.000 0.262 110 M C 2.092 178.582 176.300 0.317 0.000 1.065 110 M CA 1.591 57.006 55.300 0.191 0.000 1.114 110 M CB -0.348 32.379 32.600 0.212 0.000 1.361 110 M HN 0.058 nan 8.290 nan 0.000 0.408 111 K N -1.282 119.303 120.400 0.307 0.000 2.044 111 K HA -0.191 4.142 4.320 0.021 0.000 0.210 111 K C 1.540 178.284 176.600 0.239 0.000 1.049 111 K CA 2.195 58.670 56.287 0.313 0.000 0.927 111 K CB -0.297 32.304 32.500 0.169 0.000 0.713 111 K HN 0.426 nan 8.250 nan 0.000 0.443 112 T N 0.762 115.412 114.554 0.160 0.000 2.781 112 T HA -0.019 4.343 4.350 0.021 0.000 0.252 112 T C 1.578 176.321 174.700 0.073 0.000 1.039 112 T CA 1.181 63.342 62.100 0.102 0.000 1.147 112 T CB -0.346 68.569 68.868 0.080 0.000 0.865 112 T HN 0.268 nan 8.240 nan 0.000 0.423 113 N N 0.710 119.455 118.700 0.075 0.000 2.166 113 N HA 0.009 4.762 4.740 0.021 0.000 0.186 113 N C 1.349 176.860 175.510 0.003 0.000 1.019 113 N CA 0.930 53.995 53.050 0.025 0.000 0.856 113 N CB -0.335 38.149 38.487 -0.005 0.000 0.993 113 N HN 0.325 nan 8.380 nan 0.000 0.426 114 F N -0.390 119.470 119.950 -0.150 0.000 2.289 114 F HA 0.237 4.777 4.527 0.021 0.000 0.280 114 F C 1.774 177.396 175.800 -0.296 0.000 1.045 114 F CA 0.436 58.253 58.000 -0.304 0.000 1.236 114 F CB -0.509 38.185 39.000 -0.510 0.000 1.116 114 F HN -0.163 nan 8.300 nan 0.000 0.550 115 F N 0.767 120.697 119.950 -0.033 0.000 2.186 115 F HA 0.014 4.555 4.527 0.022 0.000 0.299 115 F C 2.630 178.346 175.800 -0.141 0.000 1.090 115 F CA 1.268 59.191 58.000 -0.127 0.000 1.307 115 F CB -1.188 37.847 39.000 0.058 0.000 1.019 115 F HN 0.130 nan 8.300 nan 0.000 0.489 116 G N -0.449 108.395 108.800 0.074 0.000 2.433 116 G HA2 -0.228 3.745 3.960 0.021 0.000 0.216 116 G HA3 -0.228 3.745 3.960 0.021 0.000 0.216 116 G C 1.689 176.559 174.900 -0.050 0.000 1.186 116 G CA 1.517 46.630 45.100 0.022 0.000 0.779 116 G HN 0.266 nan 8.290 nan 0.000 0.543 117 T N 0.240 114.730 114.554 -0.107 0.000 2.684 117 T HA -0.124 4.238 4.350 0.021 0.000 0.267 117 T C 2.298 176.897 174.700 -0.168 0.000 1.036 117 T CA 1.371 63.392 62.100 -0.132 0.000 1.148 117 T CB -0.156 68.619 68.868 -0.156 0.000 0.863 117 T HN 0.316 nan 8.240 nan 0.000 0.436 118 R N 0.916 121.229 120.500 -0.312 0.000 2.083 118 R HA -0.157 4.196 4.340 0.021 0.000 0.237 118 R C 1.940 178.185 176.300 -0.091 0.000 1.137 118 R CA 1.962 57.898 56.100 -0.273 0.000 0.951 118 R CB -0.322 29.668 30.300 -0.517 0.000 0.851 118 R HN 0.262 nan 8.270 nan 0.000 0.434 119 D N -0.112 120.254 120.400 -0.057 0.000 2.123 119 D HA -0.133 4.519 4.640 0.021 0.000 0.196 119 D C 1.956 178.241 176.300 -0.024 0.000 0.992 119 D CA 1.225 55.217 54.000 -0.013 0.000 0.833 119 D CB -0.188 40.620 40.800 0.012 0.000 0.954 119 D HN 0.093 nan 8.370 nan 0.000 0.455 120 V N 0.534 120.427 119.914 -0.035 0.000 2.287 120 V HA -0.293 3.839 4.120 0.021 0.000 0.248 120 V C 2.679 178.747 176.094 -0.043 0.000 1.053 120 V CA 1.415 63.692 62.300 -0.038 0.000 1.027 120 V CB -0.532 31.266 31.823 -0.042 0.000 0.646 120 V HN 0.308 nan 8.190 nan 0.000 0.447 121 C N -0.493 118.783 119.300 -0.039 0.000 2.425 121 C HA -0.142 4.331 4.460 0.021 0.000 0.277 121 C C 2.961 177.902 174.990 -0.082 0.000 1.280 121 C CA 1.507 60.496 59.018 -0.049 0.000 1.744 121 C CB -1.319 26.439 27.740 0.030 0.000 1.989 121 C HN 0.627 nan 8.230 nan 0.000 0.491 122 T N 0.837 115.361 114.554 -0.049 0.000 2.720 122 T HA -0.152 4.210 4.350 0.021 0.000 0.268 122 T C 1.706 176.379 174.700 -0.045 0.000 1.037 122 T CA 1.451 63.524 62.100 -0.046 0.000 1.144 122 T CB -0.226 68.636 68.868 -0.011 0.000 0.864 122 T HN 0.596 nan 8.240 nan 0.000 0.444 123 E N 0.562 120.740 120.200 -0.037 0.000 2.170 123 E HA 0.145 4.508 4.350 0.021 0.000 0.191 123 E C 2.166 178.742 176.600 -0.040 0.000 0.981 123 E CA 0.551 56.932 56.400 -0.032 0.000 0.830 123 E CB -0.006 29.680 29.700 -0.023 0.000 0.775 123 E HN 0.460 nan 8.360 nan 0.000 0.470 124 L N 0.040 121.232 121.223 -0.051 0.000 2.470 124 L HA 0.133 4.485 4.340 0.021 0.000 0.219 124 L C 2.400 179.232 176.870 -0.064 0.000 1.071 124 L CA 0.079 54.886 54.840 -0.054 0.000 0.850 124 L CB -0.157 41.869 42.059 -0.055 0.000 1.040 124 L HN 0.022 nan 8.230 nan 0.000 0.475 125 L N 0.788 121.960 121.223 -0.085 0.000 2.079 125 L HA -0.163 4.190 4.340 0.021 0.000 0.210 125 L C -0.231 176.592 176.870 -0.078 0.000 1.081 125 L CA 1.550 56.330 54.840 -0.101 0.000 0.752 125 L CB -1.662 40.291 42.059 -0.176 0.000 0.896 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 P HA -0.142 nan 4.420 nan 0.000 0.223 126 P C 1.374 178.652 177.300 -0.036 0.000 1.144 126 P CA 1.007 64.078 63.100 -0.049 0.000 0.783 126 P CB 0.127 31.802 31.700 -0.041 0.000 0.771 127 L N -1.871 119.330 121.223 -0.037 0.000 2.529 127 L HA 0.069 4.421 4.340 0.021 0.000 0.223 127 L C 0.949 177.804 176.870 -0.026 0.000 1.113 127 L CA 0.243 55.067 54.840 -0.027 0.000 0.861 127 L CB -0.543 41.501 42.059 -0.026 0.000 1.012 127 L HN -0.078 nan 8.230 nan 0.000 0.461 128 I N 1.008 121.557 120.570 -0.035 0.000 2.618 128 I HA -0.044 4.139 4.170 0.021 0.000 0.284 128 I C 0.744 176.848 176.117 -0.022 0.000 1.146 128 I CA 0.403 61.683 61.300 -0.033 0.000 1.425 128 I CB -0.071 37.904 38.000 -0.041 0.000 1.383 128 I HN 0.188 nan 8.210 nan 0.000 0.562 129 K N 7.068 127.459 120.400 -0.014 0.000 2.087 129 K HA 0.393 4.726 4.320 0.021 0.000 0.255 129 K C -2.298 174.291 176.600 -0.017 0.000 0.988 129 K CA -1.529 54.755 56.287 -0.004 0.000 0.915 129 K CB 0.394 32.907 32.500 0.020 0.000 1.043 129 K HN 0.275 nan 8.250 nan 0.000 0.457 130 P HA -0.096 nan 4.420 nan 0.000 0.266 130 P C -0.576 176.698 177.300 -0.042 0.000 1.193 130 P CA 0.563 63.646 63.100 -0.029 0.000 0.770 130 P CB 0.434 32.121 31.700 -0.021 0.000 0.836 131 Q N -1.777 117.990 119.800 -0.054 0.000 2.424 131 Q HA -0.153 4.200 4.340 0.021 0.000 0.234 131 Q C 0.722 176.681 176.000 -0.067 0.000 0.748 131 Q CA 1.503 57.265 55.803 -0.068 0.000 1.286 131 Q CB -2.562 26.127 28.738 -0.082 0.000 1.494 131 Q HN 0.762 nan 8.270 nan 0.000 0.683 132 G N 0.353 109.121 108.800 -0.053 0.000 2.606 132 G HA2 0.456 4.429 3.960 0.021 0.000 0.252 132 G HA3 0.456 4.429 3.960 0.021 0.000 0.252 132 G C -0.113 174.762 174.900 -0.042 0.000 1.206 132 G CA -0.348 44.727 45.100 -0.042 0.000 0.861 132 G HN 0.048 nan 8.290 nan 0.000 0.561 133 R N -1.269 119.205 120.500 -0.043 0.000 2.686 133 R HA 0.586 4.939 4.340 0.021 0.000 0.283 133 R C -1.046 175.221 176.300 -0.055 0.000 0.978 133 R CA -0.550 55.522 56.100 -0.047 0.000 0.897 133 R CB 2.541 32.805 30.300 -0.060 0.000 1.192 133 R HN 0.374 nan 8.270 nan 0.000 0.457 134 V N 2.800 122.690 119.914 -0.039 0.000 2.604 134 V HA 0.596 4.728 4.120 0.021 0.000 0.305 134 V C -0.906 175.159 176.094 -0.048 0.000 1.043 134 V CA -0.791 61.483 62.300 -0.044 0.000 0.888 134 V CB 2.198 34.008 31.823 -0.022 0.000 0.995 134 V HN 0.453 nan 8.190 nan 0.000 0.429 135 V N 4.192 124.070 119.914 -0.059 0.000 2.443 135 V HA 0.501 4.633 4.120 0.021 0.000 0.293 135 V C -0.626 175.435 176.094 -0.056 0.000 1.021 135 V CA -0.789 61.473 62.300 -0.063 0.000 0.848 135 V CB 1.941 33.722 31.823 -0.069 0.000 0.998 135 V HN 0.846 nan 8.190 nan 0.000 0.424 136 N N 3.213 121.879 118.700 -0.057 0.000 2.424 136 N HA 0.407 5.159 4.740 0.021 0.000 0.271 136 N C -0.474 175.008 175.510 -0.047 0.000 0.985 136 N CA -0.334 52.685 53.050 -0.051 0.000 0.921 136 N CB 2.257 40.710 38.487 -0.057 0.000 1.149 136 N HN 0.408 nan 8.380 nan 0.000 0.492 137 V N 1.717 121.612 119.914 -0.030 0.000 2.356 137 V HA 0.124 4.257 4.120 0.021 0.000 0.258 137 V C 1.139 177.240 176.094 0.011 0.000 1.065 137 V CA -0.004 62.290 62.300 -0.010 0.000 0.935 137 V CB 0.372 32.200 31.823 0.007 0.000 1.061 137 V HN 0.648 nan 8.190 nan 0.000 0.484 138 S N 3.715 119.438 115.700 0.037 0.000 3.161 138 S HA 0.665 5.148 4.470 0.021 0.000 0.214 138 S C 0.296 174.983 174.600 0.145 0.000 1.105 138 S CA 0.268 58.516 58.200 0.080 0.000 1.369 138 S CB 1.303 64.606 63.200 0.171 0.000 0.959 138 S HN 0.785 nan 8.310 nan 0.000 0.572 139 S N -1.049 114.813 115.700 0.269 0.000 2.558 139 S HA 0.338 4.820 4.470 0.021 0.000 0.277 139 S C 0.039 174.880 174.600 0.401 0.000 1.143 139 S CA -0.498 57.882 58.200 0.301 0.000 0.865 139 S CB 0.841 64.198 63.200 0.262 0.000 1.102 139 S HN 0.578 nan 8.310 nan 0.000 0.454 140 I N 4.090 124.913 120.570 0.420 0.000 2.530 140 I HA -0.089 4.094 4.170 0.021 0.000 0.257 140 I C 1.903 178.101 176.117 0.134 0.000 1.179 140 I CA 1.615 63.103 61.300 0.315 0.000 1.440 140 I CB -0.195 37.958 38.000 0.255 0.000 1.087 140 I HN 0.741 nan 8.210 nan 0.000 0.440 141 M N -0.171 119.524 119.600 0.159 0.000 2.346 141 M HA -0.148 4.345 4.480 0.021 0.000 0.263 141 M C 2.493 178.818 176.300 0.042 0.000 1.064 141 M CA 1.676 57.050 55.300 0.124 0.000 1.083 141 M CB -1.807 30.949 32.600 0.261 0.000 1.399 141 M HN 0.553 nan 8.290 nan 0.000 0.435 142 S N -0.147 115.558 115.700 0.008 0.000 2.368 142 S HA -0.062 4.420 4.470 0.021 0.000 0.224 142 S C 1.975 176.578 174.600 0.005 0.000 1.029 142 S CA 1.204 59.395 58.200 -0.014 0.000 0.988 142 S CB -0.921 62.254 63.200 -0.043 0.000 0.838 142 S HN 0.273 nan 8.310 nan 0.000 0.462 143 V N 2.336 122.211 119.914 -0.065 0.000 2.358 143 V HA -0.099 4.034 4.120 0.021 0.000 0.246 143 V C 2.916 178.921 176.094 -0.148 0.000 1.047 143 V CA 2.135 64.341 62.300 -0.156 0.000 1.035 143 V CB -0.933 30.802 31.823 -0.146 0.000 0.658 143 V HN 0.508 nan 8.190 nan 0.000 0.452 144 R N 0.991 121.449 120.500 -0.070 0.000 2.073 144 R HA -0.123 4.229 4.340 0.021 0.000 0.234 144 R C 2.196 178.463 176.300 -0.056 0.000 1.134 144 R CA 1.936 58.006 56.100 -0.050 0.000 0.952 144 R CB -0.779 29.515 30.300 -0.010 0.000 0.850 144 R HN 0.432 nan 8.270 nan 0.000 0.433 145 A N 0.591 123.383 122.820 -0.047 0.000 1.933 145 A HA -0.112 4.221 4.320 0.021 0.000 0.218 145 A C 2.065 179.604 177.584 -0.075 0.000 1.175 145 A CA 1.381 53.394 52.037 -0.040 0.000 0.628 145 A CB -0.716 18.256 19.000 -0.046 0.000 0.814 145 A HN 0.398 nan 8.150 nan 0.000 0.444 146 L N 0.564 121.693 121.223 -0.157 0.000 2.079 146 L HA -0.163 4.190 4.340 0.021 0.000 0.210 146 L C 2.491 179.256 176.870 -0.176 0.000 1.081 146 L CA 2.746 57.448 54.840 -0.230 0.000 0.752 146 L CB -0.662 41.057 42.059 -0.567 0.000 0.896 146 L HN 0.299 nan 8.230 nan 0.000 0.433 147 K N -1.413 118.888 120.400 -0.164 0.000 2.209 147 K HA -0.024 4.309 4.320 0.021 0.000 0.204 147 K C 1.937 178.491 176.600 -0.076 0.000 1.048 147 K CA 1.421 57.633 56.287 -0.124 0.000 0.940 147 K CB -0.534 31.902 32.500 -0.107 0.000 0.729 147 K HN 0.666 nan 8.250 nan 0.000 0.451 148 S N -0.157 115.514 115.700 -0.048 0.000 2.575 148 S HA 0.218 4.701 4.470 0.021 0.000 0.215 148 S C 0.605 175.207 174.600 0.003 0.000 0.966 148 S CA -0.027 58.165 58.200 -0.013 0.000 0.911 148 S CB -0.467 62.743 63.200 0.016 0.000 0.780 148 S HN 0.558 nan 8.310 nan 0.000 0.514 149 C N 3.473 122.765 119.300 -0.012 0.000 2.604 149 C HA 0.458 4.931 4.460 0.021 0.000 0.396 149 C C 1.419 176.359 174.990 -0.084 0.000 1.282 149 C CA -1.147 57.854 59.018 -0.028 0.000 2.292 149 C CB 0.219 27.965 27.740 0.009 0.000 2.633 149 C HN 0.615 nan 8.230 nan 0.000 0.620 150 S N 2.538 118.156 115.700 -0.136 0.000 2.559 150 S HA 0.034 4.517 4.470 0.021 0.000 0.282 150 S C -1.843 172.671 174.600 -0.143 0.000 1.336 150 S CA -0.387 57.728 58.200 -0.141 0.000 1.037 150 S CB 0.003 63.093 63.200 -0.183 0.000 0.853 150 S HN 0.616 nan 8.310 nan 0.000 0.523 151 P HA -0.144 nan 4.420 nan 0.000 0.216 151 P C 1.442 178.658 177.300 -0.140 0.000 1.150 151 P CA 1.601 64.631 63.100 -0.116 0.000 0.843 151 P CB 0.032 31.676 31.700 -0.093 0.000 0.787 152 E N -0.558 119.548 120.200 -0.158 0.000 2.077 152 E HA -0.147 4.216 4.350 0.021 0.000 0.193 152 E C 1.894 178.338 176.600 -0.259 0.000 0.989 152 E CA 0.947 57.238 56.400 -0.181 0.000 0.800 152 E CB -0.722 28.877 29.700 -0.168 0.000 0.746 152 E HN 0.118 nan 8.360 nan 0.000 0.452 153 L N 0.360 121.387 121.223 -0.327 0.000 2.072 153 L HA -0.167 4.186 4.340 0.021 0.000 0.205 153 L C 2.681 179.320 176.870 -0.385 0.000 1.079 153 L CA 1.107 55.647 54.840 -0.501 0.000 0.752 153 L CB -0.356 41.365 42.059 -0.562 0.000 0.906 153 L HN 0.232 nan 8.230 nan 0.000 0.436 154 Q N -0.744 118.950 119.800 -0.177 0.000 2.112 154 Q HA -0.315 4.038 4.340 0.021 0.000 0.206 154 Q C 2.324 178.259 176.000 -0.109 0.000 0.987 154 Q CA 2.223 57.968 55.803 -0.097 0.000 0.858 154 Q CB -0.320 28.341 28.738 -0.127 0.000 0.905 154 Q HN 0.414 nan 8.270 nan 0.000 0.420 155 Q N 1.001 120.719 119.800 -0.138 0.000 2.050 155 Q HA -0.193 4.160 4.340 0.021 0.000 0.202 155 Q C 1.882 177.822 176.000 -0.100 0.000 0.980 155 Q CA 1.855 57.596 55.803 -0.104 0.000 0.840 155 Q CB -0.080 28.596 28.738 -0.103 0.000 0.898 155 Q HN 0.450 nan 8.270 nan 0.000 0.424 156 K N -0.702 119.575 120.400 -0.205 0.000 2.057 156 K HA -0.070 4.263 4.320 0.021 0.000 0.207 156 K C 1.878 178.416 176.600 -0.104 0.000 1.049 156 K CA 1.663 57.811 56.287 -0.231 0.000 0.931 156 K CB -0.263 31.978 32.500 -0.431 0.000 0.714 156 K HN 0.365 nan 8.250 nan 0.000 0.440 157 F N 1.043 121.009 119.950 0.028 0.000 2.407 157 F HA -0.015 4.525 4.527 0.022 0.000 0.299 157 F C 1.909 177.873 175.800 0.274 0.000 1.097 157 F CA 0.881 58.965 58.000 0.140 0.000 1.422 157 F CB -0.181 38.900 39.000 0.135 0.000 1.067 157 F HN -0.091 nan 8.300 nan 0.000 0.539 158 R N -0.557 120.106 120.500 0.271 0.000 2.297 158 R HA 0.086 4.439 4.340 0.021 0.000 0.197 158 R C 0.999 177.417 176.300 0.195 0.000 0.943 158 R CA 0.065 56.311 56.100 0.244 0.000 1.038 158 R CB -0.022 30.298 30.300 0.033 0.000 0.957 158 R HN 0.053 nan 8.270 nan 0.000 0.484 159 S N 1.194 116.979 115.700 0.141 0.000 2.560 159 S HA -0.042 4.441 4.470 0.021 0.000 0.284 159 S C 0.964 175.621 174.600 0.095 0.000 1.327 159 S CA -0.069 58.183 58.200 0.086 0.000 1.055 159 S CB 0.727 63.957 63.200 0.050 0.000 0.868 159 S HN 0.224 nan 8.310 nan 0.000 0.506 160 E N 2.270 122.512 120.200 0.070 0.000 2.489 160 E HA 0.000 4.363 4.350 0.021 0.000 0.193 160 E C 1.165 177.794 176.600 0.049 0.000 1.057 160 E CA 0.689 57.125 56.400 0.060 0.000 0.866 160 E CB 0.120 29.852 29.700 0.053 0.000 0.916 160 E HN 0.885 nan 8.360 nan 0.000 0.500 161 T N -2.186 112.396 114.554 0.047 0.000 3.043 161 T HA 0.216 4.578 4.350 0.021 0.000 0.272 161 T C 0.811 175.537 174.700 0.045 0.000 0.990 161 T CA -0.444 61.680 62.100 0.041 0.000 0.897 161 T CB 0.059 68.945 68.868 0.031 0.000 1.111 161 T HN 0.016 nan 8.240 nan 0.000 0.529 162 I N 4.336 124.937 120.570 0.053 0.000 2.815 162 I HA 0.186 4.368 4.170 0.021 0.000 0.291 162 I C 0.581 176.738 176.117 0.067 0.000 1.209 162 I CA 0.227 61.563 61.300 0.060 0.000 1.431 162 I CB 0.875 38.924 38.000 0.081 0.000 1.351 162 I HN 0.425 nan 8.210 nan 0.000 0.585 163 T N 2.047 116.644 114.554 0.071 0.000 2.944 163 T HA 0.228 4.591 4.350 0.021 0.000 0.284 163 T C 0.808 175.568 174.700 0.101 0.000 1.010 163 T CA -0.577 61.572 62.100 0.081 0.000 1.025 163 T CB 1.673 70.586 68.868 0.075 0.000 1.079 163 T HN 0.784 nan 8.240 nan 0.000 0.516 164 E N 0.377 120.646 120.200 0.114 0.000 2.085 164 E HA -0.227 4.136 4.350 0.021 0.000 0.194 164 E C 1.586 178.288 176.600 0.169 0.000 0.994 164 E CA 1.574 58.059 56.400 0.142 0.000 0.801 164 E CB -0.057 29.743 29.700 0.166 0.000 0.743 164 E HN 0.788 nan 8.360 nan 0.000 0.453 165 E N 0.677 120.963 120.200 0.143 0.000 2.106 165 E HA -0.160 4.203 4.350 0.021 0.000 0.192 165 E C 1.869 178.554 176.600 0.141 0.000 0.984 165 E CA 1.220 57.707 56.400 0.146 0.000 0.806 165 E CB -0.046 29.721 29.700 0.112 0.000 0.750 165 E HN 0.368 nan 8.360 nan 0.000 0.458 166 E N 0.060 120.330 120.200 0.117 0.000 2.077 166 E HA -0.181 4.182 4.350 0.021 0.000 0.193 166 E C 1.952 178.628 176.600 0.128 0.000 0.989 166 E CA 0.759 57.221 56.400 0.103 0.000 0.800 166 E CB -0.104 29.640 29.700 0.074 0.000 0.746 166 E HN 0.122 nan 8.360 nan 0.000 0.452 167 L N 0.654 121.967 121.223 0.150 0.000 2.056 167 L HA -0.143 4.209 4.340 0.021 0.000 0.207 167 L C 2.201 179.138 176.870 0.112 0.000 1.078 167 L CA 1.302 56.236 54.840 0.157 0.000 0.749 167 L CB -0.343 41.818 42.059 0.170 0.000 0.901 167 L HN -0.066 nan 8.230 nan 0.000 0.433 168 V N 0.343 120.396 119.914 0.231 0.000 2.287 168 V HA -0.278 3.855 4.120 0.021 0.000 0.248 168 V C 2.640 178.897 176.094 0.271 0.000 1.053 168 V CA 1.929 64.434 62.300 0.342 0.000 1.027 168 V CB -1.685 30.404 31.823 0.444 0.000 0.646 168 V HN 0.655 nan 8.190 nan 0.000 0.447 169 G N -0.420 108.504 108.800 0.208 0.000 2.476 169 G HA2 -0.250 3.723 3.960 0.021 0.000 0.218 169 G HA3 -0.250 3.723 3.960 0.021 0.000 0.218 169 G C 1.595 176.609 174.900 0.191 0.000 1.164 169 G CA 1.176 46.382 45.100 0.177 0.000 0.768 169 G HN 0.472 nan 8.290 nan 0.000 0.560 170 L N -0.167 121.176 121.223 0.200 0.000 2.046 170 L HA -0.062 4.291 4.340 0.021 0.000 0.208 170 L C 3.127 180.171 176.870 0.290 0.000 1.077 170 L CA 0.741 55.774 54.840 0.321 0.000 0.747 170 L CB -0.292 41.981 42.059 0.357 0.000 0.896 170 L HN 0.154 nan 8.230 nan 0.000 0.432 171 M N -0.609 119.021 119.600 0.050 0.000 2.117 171 M HA -0.168 4.324 4.480 0.021 0.000 0.262 171 M C 2.024 178.357 176.300 0.056 0.000 1.065 171 M CA 1.536 56.744 55.300 -0.154 0.000 1.114 171 M CB -1.338 30.814 32.600 -0.746 0.000 1.361 171 M HN 0.264 nan 8.290 nan 0.000 0.408 172 N N 0.498 119.323 118.700 0.208 0.000 2.244 172 N HA -0.143 4.610 4.740 0.021 0.000 0.183 172 N C 1.647 177.210 175.510 0.088 0.000 1.016 172 N CA 0.947 54.116 53.050 0.199 0.000 0.866 172 N CB -0.256 38.358 38.487 0.210 0.000 0.980 172 N HN 0.437 nan 8.380 nan 0.000 0.430 173 K N 0.053 120.532 120.400 0.132 0.000 2.057 173 K HA -0.137 4.195 4.320 0.021 0.000 0.207 173 K C 1.999 178.608 176.600 0.016 0.000 1.049 173 K CA 0.817 57.203 56.287 0.165 0.000 0.931 173 K CB -0.266 32.444 32.500 0.349 0.000 0.714 173 K HN 0.038 nan 8.250 nan 0.000 0.440 174 F N 1.478 121.140 119.950 -0.481 0.000 2.069 174 F HA -0.237 4.303 4.527 0.022 0.000 0.298 174 F C 1.770 177.245 175.800 -0.541 0.000 1.113 174 F CA 1.531 58.835 58.000 -1.161 0.000 1.214 174 F CB -0.604 37.467 39.000 -1.549 0.000 0.978 174 F HN -0.180 nan 8.300 nan 0.000 0.474 175 V N 0.757 120.385 119.914 -0.478 0.000 2.295 175 V HA -0.303 3.830 4.120 0.021 0.000 0.246 175 V C 2.365 178.259 176.094 -0.333 0.000 1.049 175 V CA 2.379 64.402 62.300 -0.461 0.000 1.024 175 V CB -0.801 30.931 31.823 -0.152 0.000 0.648 175 V HN 0.374 nan 8.190 nan 0.000 0.447 176 E N -0.185 119.908 120.200 -0.178 0.000 2.110 176 E HA -0.238 4.125 4.350 0.021 0.000 0.193 176 E C 1.966 178.510 176.600 -0.094 0.000 0.988 176 E CA 1.416 57.758 56.400 -0.097 0.000 0.804 176 E CB -0.212 29.474 29.700 -0.024 0.000 0.745 176 E HN 0.605 nan 8.360 nan 0.000 0.458 177 D N -0.017 120.322 120.400 -0.102 0.000 2.144 177 D HA -0.136 4.517 4.640 0.021 0.000 0.199 177 D C 2.235 178.524 176.300 -0.018 0.000 0.984 177 D CA 1.852 55.855 54.000 0.005 0.000 0.834 177 D CB -0.485 40.417 40.800 0.169 0.000 0.955 177 D HN 0.291 nan 8.370 nan 0.000 0.465 178 T N -1.456 112.963 114.554 -0.226 0.000 2.788 178 T HA -0.137 4.226 4.350 0.021 0.000 0.268 178 T C 2.083 176.759 174.700 -0.040 0.000 1.044 178 T CA 2.235 64.254 62.100 -0.136 0.000 1.139 178 T CB -0.454 68.116 68.868 -0.497 0.000 0.867 178 T HN 0.215 nan 8.240 nan 0.000 0.454 179 K N 1.689 122.022 120.400 -0.111 0.000 2.147 179 K HA 0.056 4.389 4.320 0.021 0.000 0.205 179 K C 2.244 178.758 176.600 -0.144 0.000 1.049 179 K CA 1.455 57.639 56.287 -0.173 0.000 0.936 179 K CB -0.798 31.623 32.500 -0.131 0.000 0.722 179 K HN 0.648 nan 8.250 nan 0.000 0.446 180 K N -1.546 118.817 120.400 -0.061 0.000 2.426 180 K HA 0.160 4.493 4.320 0.021 0.000 0.193 180 K C 0.845 177.444 176.600 -0.000 0.000 1.028 180 K CA 0.419 56.689 56.287 -0.029 0.000 1.047 180 K CB 0.410 32.909 32.500 -0.001 0.000 0.821 180 K HN 0.538 nan 8.250 nan 0.000 0.513 181 G N 1.245 110.064 108.800 0.032 0.000 2.160 181 G HA2 -0.203 3.769 3.960 0.021 0.000 0.244 181 G HA3 -0.203 3.769 3.960 0.021 0.000 0.244 181 G C 0.361 175.299 174.900 0.062 0.000 1.022 181 G CA 0.263 45.401 45.100 0.064 0.000 0.741 181 G HN 0.172 nan 8.290 nan 0.000 0.508 182 V N 1.407 121.378 119.914 0.096 0.000 3.252 182 V HA 0.162 4.294 4.120 0.021 0.000 0.320 182 V C 2.042 178.230 176.094 0.156 0.000 1.459 182 V CA 0.640 62.990 62.300 0.083 0.000 1.095 182 V CB -0.391 31.480 31.823 0.081 0.000 0.997 182 V HN 0.731 nan 8.190 nan 0.000 0.469 183 H N 1.134 120.314 119.070 0.183 0.000 2.352 183 H HA -0.203 4.366 4.556 0.021 0.000 0.299 183 H C 1.728 177.310 175.328 0.422 0.000 1.097 183 H CA 2.063 58.333 56.048 0.369 0.000 1.311 183 H CB -0.047 29.879 29.762 0.272 0.000 1.377 183 H HN 0.461 nan 8.280 nan 0.000 0.504 184 Q N 0.976 120.608 119.800 -0.281 0.000 2.046 184 Q HA -0.113 4.239 4.340 0.021 0.000 0.200 184 Q C 2.711 178.706 176.000 -0.008 0.000 0.975 184 Q CA 2.155 57.883 55.803 -0.125 0.000 0.836 184 Q CB -0.143 28.454 28.738 -0.236 0.000 0.896 184 Q HN 0.339 nan 8.270 nan 0.000 0.428 185 K N 0.733 121.125 120.400 -0.014 0.000 2.152 185 K HA -0.152 4.180 4.320 0.021 0.000 0.206 185 K C 1.408 178.019 176.600 0.019 0.000 1.048 185 K CA 1.238 57.526 56.287 0.002 0.000 0.933 185 K CB -0.263 32.239 32.500 0.005 0.000 0.721 185 K HN 0.302 nan 8.250 nan 0.000 0.447 186 E N -1.151 119.100 120.200 0.085 0.000 2.489 186 E HA 0.136 4.499 4.350 0.021 0.000 0.193 186 E C 1.167 177.676 176.600 -0.151 0.000 1.057 186 E CA 0.721 57.153 56.400 0.054 0.000 0.866 186 E CB 0.325 30.172 29.700 0.246 0.000 0.916 186 E HN 0.679 nan 8.360 nan 0.000 0.500 187 G N 0.850 109.590 108.800 -0.099 0.000 2.144 187 G HA2 -0.220 3.753 3.960 0.021 0.000 0.218 187 G HA3 -0.220 3.753 3.960 0.021 0.000 0.218 187 G C -0.294 174.508 174.900 -0.164 0.000 0.988 187 G CA -0.160 44.828 45.100 -0.185 0.000 0.659 187 G HN 0.139 nan 8.290 nan 0.000 0.522 188 W N 1.136 122.550 121.300 0.189 0.000 2.313 188 W HA 0.577 5.249 4.660 0.021 0.000 0.328 188 W C -1.348 175.322 176.519 0.252 0.000 1.197 188 W CA -1.978 55.534 57.345 0.277 0.000 1.235 188 W CB 0.695 30.494 29.460 0.565 0.000 1.158 188 W HN 0.008 nan 8.180 nan 0.000 0.578 189 P HA 0.051 nan 4.420 nan 0.000 0.275 189 P C 0.465 178.005 177.300 0.400 0.000 1.266 189 P CA -0.185 63.092 63.100 0.295 0.000 0.793 189 P CB 0.835 32.631 31.700 0.161 0.000 1.074 190 S N -2.554 113.298 115.700 0.254 0.000 2.548 190 S HA 0.061 4.544 4.470 0.021 0.000 0.215 190 S C 0.870 175.594 174.600 0.207 0.000 0.976 190 S CA 0.004 58.312 58.200 0.181 0.000 0.908 190 S CB -0.488 62.738 63.200 0.043 0.000 0.781 190 S HN 0.406 nan 8.310 nan 0.000 0.519 191 S N 0.929 116.786 115.700 0.261 0.000 2.420 191 S HA 0.695 5.178 4.470 0.021 0.000 0.313 191 S C 1.104 175.888 174.600 0.308 0.000 1.079 191 S CA -0.226 58.151 58.200 0.294 0.000 1.104 191 S CB 0.796 64.112 63.200 0.193 0.000 0.969 191 S HN 0.473 nan 8.310 nan 0.000 0.471 192 A N 5.270 128.360 122.820 0.449 0.000 1.858 192 A HA -0.059 4.274 4.320 0.021 0.000 0.216 192 A C 1.741 179.402 177.584 0.128 0.000 1.190 192 A CA 1.657 53.844 52.037 0.250 0.000 0.617 192 A CB -1.320 17.681 19.000 0.003 0.000 0.827 192 A HN 1.023 nan 8.150 nan 0.000 0.443 193 Y N 0.910 121.262 120.300 0.087 0.000 2.114 193 Y HA -0.188 4.374 4.550 0.021 0.000 0.282 193 Y C 2.448 178.352 175.900 0.006 0.000 1.165 193 Y CA 1.794 59.932 58.100 0.065 0.000 1.148 193 Y CB -0.764 37.757 38.460 0.102 0.000 0.972 193 Y HN 0.235 nan 8.280 nan 0.000 0.504 194 G N -0.572 108.295 108.800 0.112 0.000 2.440 194 G HA2 -0.256 3.717 3.960 0.021 0.000 0.218 194 G HA3 -0.256 3.717 3.960 0.021 0.000 0.218 194 G C 1.673 176.459 174.900 -0.190 0.000 1.154 194 G CA 1.501 46.584 45.100 -0.027 0.000 0.767 194 G HN 0.387 nan 8.290 nan 0.000 0.552 195 V N 1.769 121.518 119.914 -0.276 0.000 2.407 195 V HA -0.193 3.940 4.120 0.021 0.000 0.248 195 V C 3.336 179.181 176.094 -0.416 0.000 1.055 195 V CA 2.398 64.422 62.300 -0.460 0.000 1.049 195 V CB -1.031 30.183 31.823 -1.015 0.000 0.662 195 V HN 0.679 nan 8.190 nan 0.000 0.455 196 T N -1.948 112.408 114.554 -0.329 0.000 2.833 196 T HA -0.201 4.162 4.350 0.021 0.000 0.269 196 T C 1.842 176.389 174.700 -0.254 0.000 1.054 196 T CA 1.074 63.022 62.100 -0.252 0.000 1.135 196 T CB -0.236 68.544 68.868 -0.147 0.000 0.869 196 T HN 0.308 nan 8.240 nan 0.000 0.466 197 K N 0.936 121.139 120.400 -0.329 0.000 2.228 197 K HA 0.285 4.618 4.320 0.021 0.000 0.202 197 K C 2.277 178.752 176.600 -0.209 0.000 1.051 197 K CA 0.479 56.604 56.287 -0.269 0.000 0.960 197 K CB -0.506 31.796 32.500 -0.330 0.000 0.743 197 K HN 0.470 nan 8.250 nan 0.000 0.458 198 I N 0.814 121.243 120.570 -0.235 0.000 2.151 198 I HA -0.256 3.927 4.170 0.021 0.000 0.243 198 I C 2.392 178.309 176.117 -0.333 0.000 1.080 198 I CA 1.607 62.756 61.300 -0.252 0.000 1.339 198 I CB -0.781 36.928 38.000 -0.486 0.000 1.039 198 I HN 0.212 nan 8.210 nan 0.000 0.409 199 G N 0.548 109.137 108.800 -0.352 0.000 2.446 199 G HA2 -0.215 3.758 3.960 0.021 0.000 0.217 199 G HA3 -0.215 3.758 3.960 0.021 0.000 0.217 199 G C 1.698 176.618 174.900 0.033 0.000 1.168 199 G CA 1.097 46.034 45.100 -0.272 0.000 0.771 199 G HN 0.262 nan 8.290 nan 0.000 0.551 200 V N 0.844 120.752 119.914 -0.010 0.000 2.295 200 V HA -0.187 3.946 4.120 0.021 0.000 0.246 200 V C 3.157 179.163 176.094 -0.146 0.000 1.049 200 V CA 2.380 64.648 62.300 -0.053 0.000 1.024 200 V CB -0.995 30.786 31.823 -0.070 0.000 0.648 200 V HN 0.398 nan 8.190 nan 0.000 0.447 201 T N 0.120 114.531 114.554 -0.240 0.000 2.708 201 T HA -0.163 4.200 4.350 0.021 0.000 0.266 201 T C 1.946 176.352 174.700 -0.489 0.000 1.037 201 T CA 1.769 63.611 62.100 -0.429 0.000 1.146 201 T CB -0.260 68.102 68.868 -0.842 0.000 0.865 201 T HN 0.288 nan 8.240 nan 0.000 0.435 202 V N 1.422 121.098 119.914 -0.396 0.000 2.427 202 V HA -0.084 4.048 4.120 0.021 0.000 0.248 202 V C 2.402 178.396 176.094 -0.168 0.000 1.051 202 V CA 1.085 63.248 62.300 -0.227 0.000 1.048 202 V CB -0.707 31.112 31.823 -0.007 0.000 0.666 202 V HN 0.295 nan 8.190 nan 0.000 0.456 203 L N 0.327 121.460 121.223 -0.150 0.000 2.042 203 L HA -0.169 4.184 4.340 0.021 0.000 0.210 203 L C 2.559 179.182 176.870 -0.412 0.000 1.076 203 L CA 2.190 56.859 54.840 -0.283 0.000 0.749 203 L CB -0.655 41.250 42.059 -0.257 0.000 0.893 203 L HN 0.302 nan 8.230 nan 0.000 0.432 204 S N -0.573 114.965 115.700 -0.270 0.000 2.359 204 S HA -0.209 4.274 4.470 0.021 0.000 0.224 204 S C 1.986 176.476 174.600 -0.183 0.000 1.035 204 S CA 1.524 59.606 58.200 -0.196 0.000 1.018 204 S CB -0.357 62.742 63.200 -0.168 0.000 0.876 204 S HN 0.451 nan 8.310 nan 0.000 0.448 205 R N 0.595 120.967 120.500 -0.213 0.000 2.083 205 R HA -0.010 4.343 4.340 0.021 0.000 0.237 205 R C 2.254 178.493 176.300 -0.101 0.000 1.137 205 R CA 1.500 57.497 56.100 -0.171 0.000 0.951 205 R CB -0.536 29.653 30.300 -0.184 0.000 0.851 205 R HN 0.398 nan 8.270 nan 0.000 0.434 206 I N -0.601 119.914 120.570 -0.091 0.000 2.179 206 I HA -0.284 3.899 4.170 0.021 0.000 0.242 206 I C 2.043 178.205 176.117 0.075 0.000 1.088 206 I CA 1.535 62.826 61.300 -0.015 0.000 1.357 206 I CB -0.420 37.565 38.000 -0.025 0.000 1.051 206 I HN 0.298 nan 8.210 nan 0.000 0.409 207 H N 0.273 119.320 119.070 -0.038 0.000 2.387 207 H HA -0.103 4.465 4.556 0.020 0.000 0.299 207 H C 2.382 177.690 175.328 -0.035 0.000 1.090 207 H CA 0.753 56.782 56.048 -0.032 0.000 1.332 207 H CB 0.052 29.789 29.762 -0.042 0.000 1.386 207 H HN 0.389 nan 8.280 nan 0.000 0.516 208 A N 1.352 124.176 122.820 0.006 0.000 1.902 208 A HA -0.206 4.127 4.320 0.021 0.000 0.217 208 A C 2.268 179.864 177.584 0.019 0.000 1.181 208 A CA 1.524 53.456 52.037 -0.175 0.000 0.623 208 A CB -0.546 18.079 19.000 -0.625 0.000 0.818 208 A HN 0.334 nan 8.150 nan 0.000 0.443 209 R N 0.019 120.524 120.500 0.009 0.000 2.083 209 R HA -0.183 4.170 4.340 0.021 0.000 0.237 209 R C 2.062 178.413 176.300 0.085 0.000 1.137 209 R CA 2.070 58.204 56.100 0.058 0.000 0.951 209 R CB -0.278 30.046 30.300 0.040 0.000 0.851 209 R HN 0.515 nan 8.270 nan 0.000 0.434 210 K N 0.231 120.683 120.400 0.086 0.000 2.097 210 K HA -0.103 4.230 4.320 0.021 0.000 0.206 210 K C 2.149 178.788 176.600 0.065 0.000 1.049 210 K CA 1.316 57.646 56.287 0.071 0.000 0.933 210 K CB -0.111 32.432 32.500 0.072 0.000 0.717 210 K HN 0.209 nan 8.250 nan 0.000 0.442 211 L N 0.586 121.866 121.223 0.094 0.000 2.046 211 L HA -0.208 4.145 4.340 0.021 0.000 0.208 211 L C 2.338 179.256 176.870 0.080 0.000 1.077 211 L CA 1.172 56.065 54.840 0.090 0.000 0.747 211 L CB -0.307 41.842 42.059 0.151 0.000 0.896 211 L HN 0.111 nan 8.230 nan 0.000 0.432 212 S N -0.643 115.139 115.700 0.137 0.000 2.368 212 S HA -0.167 4.316 4.470 0.021 0.000 0.224 212 S C 1.817 176.446 174.600 0.048 0.000 1.029 212 S CA 1.155 59.407 58.200 0.086 0.000 0.988 212 S CB -0.141 63.143 63.200 0.140 0.000 0.838 212 S HN 0.443 nan 8.310 nan 0.000 0.462 213 E N 0.862 121.095 120.200 0.054 0.000 2.072 213 E HA -0.085 4.278 4.350 0.021 0.000 0.190 213 E C 2.077 178.692 176.600 0.025 0.000 0.982 213 E CA 0.857 57.279 56.400 0.037 0.000 0.803 213 E CB -0.042 29.682 29.700 0.040 0.000 0.755 213 E HN 0.523 nan 8.360 nan 0.000 0.453 214 Q N -0.479 119.335 119.800 0.023 0.000 2.378 214 Q HA 0.161 4.514 4.340 0.021 0.000 0.216 214 Q C 0.651 176.653 176.000 0.004 0.000 0.892 214 Q CA 0.147 55.957 55.803 0.012 0.000 0.931 214 Q CB 0.775 29.519 28.738 0.010 0.000 1.086 214 Q HN -0.034 nan 8.270 nan 0.000 0.528 215 R N 0.483 120.984 120.500 0.002 0.000 2.734 215 R HA 0.196 4.549 4.340 0.021 0.000 0.395 215 R C -0.432 175.857 176.300 -0.019 0.000 1.096 215 R CA -0.161 55.933 56.100 -0.010 0.000 1.071 215 R CB 0.677 30.969 30.300 -0.014 0.000 1.348 215 R HN -0.089 nan 8.270 nan 0.000 0.600 216 K N 0.580 120.972 120.400 -0.013 0.000 2.489 216 K HA 0.265 4.598 4.320 0.021 0.000 0.278 216 K C 1.158 177.743 176.600 -0.025 0.000 1.000 216 K CA 0.731 57.006 56.287 -0.021 0.000 1.012 216 K CB -0.313 32.181 32.500 -0.010 0.000 0.903 216 K HN 0.552 nan 8.250 nan 0.000 0.485 217 G N 0.793 109.572 108.800 -0.034 0.000 2.241 217 G HA2 -0.232 3.741 3.960 0.021 0.000 0.244 217 G HA3 -0.232 3.741 3.960 0.021 0.000 0.244 217 G C 0.795 175.673 174.900 -0.037 0.000 0.998 217 G CA 0.577 45.658 45.100 -0.031 0.000 0.621 217 G HN 0.745 nan 8.290 nan 0.000 0.519 218 D N 0.908 121.282 120.400 -0.042 0.000 2.355 218 D HA 0.343 4.996 4.640 0.021 0.000 0.218 218 D C 1.850 178.115 176.300 -0.058 0.000 1.004 218 D CA 1.925 55.899 54.000 -0.043 0.000 0.880 218 D CB -0.160 40.619 40.800 -0.036 0.000 0.911 218 D HN 1.527 nan 8.370 nan 0.000 0.528 219 K N 0.173 120.526 120.400 -0.079 0.000 3.129 219 K HA -0.230 4.103 4.320 0.021 0.000 0.273 219 K C 0.365 176.900 176.600 -0.109 0.000 1.123 219 K CA 1.040 57.270 56.287 -0.095 0.000 0.800 219 K CB -2.933 29.526 32.500 -0.070 0.000 1.238 219 K HN 0.396 nan 8.250 nan 0.000 0.492 220 I N 0.083 120.580 120.570 -0.122 0.000 2.395 220 I HA 0.522 4.705 4.170 0.021 0.000 0.289 220 I C 0.740 176.769 176.117 -0.146 0.000 1.023 220 I CA -0.931 60.311 61.300 -0.097 0.000 1.350 220 I CB 1.318 39.287 38.000 -0.051 0.000 1.409 220 I HN 0.329 nan 8.210 nan 0.000 0.507 221 L N 7.356 128.548 121.223 -0.052 0.000 2.341 221 L HA 0.631 4.984 4.340 0.021 0.000 0.278 221 L C -0.812 176.147 176.870 0.149 0.000 1.005 221 L CA -0.594 54.287 54.840 0.067 0.000 0.818 221 L CB 2.047 44.106 42.059 -0.000 0.000 1.259 221 L HN 0.479 nan 8.230 nan 0.000 0.418 222 L N 4.195 125.592 121.223 0.289 0.000 2.438 222 L HA 0.612 4.965 4.340 0.021 0.000 0.270 222 L C -1.373 175.479 176.870 -0.030 0.000 0.972 222 L CA -0.170 54.714 54.840 0.073 0.000 0.831 222 L CB 1.597 43.698 42.059 0.071 0.000 1.273 222 L HN 0.649 nan 8.230 nan 0.000 0.405 223 N N 3.110 121.779 118.700 -0.052 0.000 2.416 223 N HA 0.675 5.428 4.740 0.021 0.000 0.276 223 N C -1.244 174.211 175.510 -0.091 0.000 1.261 223 N CA -0.571 52.429 53.050 -0.083 0.000 0.790 223 N CB 2.315 40.757 38.487 -0.075 0.000 1.554 223 N HN 0.644 nan 8.380 nan 0.000 0.481 224 A N 0.164 122.924 122.820 -0.101 0.000 2.282 224 A HA 0.805 5.138 4.320 0.021 0.000 0.319 224 A C 0.156 177.597 177.584 -0.237 0.000 1.121 224 A CA -0.411 51.566 52.037 -0.099 0.000 0.836 224 A CB 0.317 19.314 19.000 -0.005 0.000 1.146 224 A HN 0.884 nan 8.150 nan 0.000 0.494 225 C N -1.058 118.072 119.300 -0.283 0.000 3.318 225 C HA 0.805 5.278 4.460 0.021 0.000 0.322 225 C C -0.514 174.244 174.990 -0.388 0.000 1.398 225 C CA -1.018 57.711 59.018 -0.482 0.000 1.339 225 C CB 0.697 28.297 27.740 -0.235 0.000 1.668 225 C HN 1.250 nan 8.230 nan 0.000 0.462 226 C N 3.081 122.144 119.300 -0.395 0.000 2.379 226 C HA 0.779 5.252 4.460 0.021 0.000 0.323 226 C C -1.180 173.795 174.990 -0.025 0.000 1.262 226 C CA -1.181 57.798 59.018 -0.066 0.000 1.581 226 C CB 1.448 29.247 27.740 0.099 0.000 2.221 226 C HN 0.862 nan 8.230 nan 0.000 0.497 227 P HA 0.213 nan 4.420 nan 0.000 0.241 227 P C 0.703 178.046 177.300 0.072 0.000 1.191 227 P CA 1.510 64.636 63.100 0.043 0.000 0.771 227 P CB -0.018 31.715 31.700 0.054 0.000 0.929 228 G N 0.081 108.946 108.800 0.110 0.000 2.698 228 G HA2 -0.206 3.766 3.960 0.021 0.000 0.225 228 G HA3 -0.206 3.766 3.960 0.021 0.000 0.225 228 G C -1.686 173.359 174.900 0.242 0.000 1.345 228 G CA -0.512 44.682 45.100 0.157 0.000 0.871 228 G HN 0.206 nan 8.290 nan 0.000 0.540 229 W N 1.116 122.438 121.300 0.037 0.000 2.357 229 W HA 0.617 5.289 4.660 0.020 0.000 0.317 229 W C -0.073 176.459 176.519 0.021 0.000 1.101 229 W CA -1.029 56.335 57.345 0.032 0.000 1.380 229 W CB 0.619 30.097 29.460 0.029 0.000 1.266 229 W HN 0.538 nan 8.180 nan 0.000 0.419 230 V N 7.490 127.379 119.914 -0.041 0.000 2.495 230 V HA 0.405 4.538 4.120 0.021 0.000 0.298 230 V C 0.344 176.308 176.094 -0.218 0.000 1.031 230 V CA -1.336 60.890 62.300 -0.123 0.000 0.871 230 V CB 1.757 33.571 31.823 -0.016 0.000 0.988 230 V HN 0.255 nan 8.190 nan 0.000 0.432 231 R N 3.245 123.601 120.500 -0.239 0.000 2.435 231 R HA 0.350 4.703 4.340 0.021 0.000 0.325 231 R C 0.342 176.571 176.300 -0.118 0.000 1.149 231 R CA 0.150 56.122 56.100 -0.213 0.000 0.995 231 R CB 0.037 30.222 30.300 -0.191 0.000 1.008 231 R HN 0.967 nan 8.270 nan 0.000 0.470 232 T N -2.833 111.664 114.554 -0.094 0.000 2.778 232 T HA 0.170 4.533 4.350 0.021 0.000 0.293 232 T C 0.479 175.155 174.700 -0.041 0.000 1.144 232 T CA -1.012 61.058 62.100 -0.050 0.000 1.010 232 T CB 1.518 70.372 68.868 -0.024 0.000 1.325 232 T HN 0.163 nan 8.240 nan 0.000 0.515 233 D N -0.133 120.250 120.400 -0.028 0.000 2.263 233 D HA -0.060 4.593 4.640 0.021 0.000 0.208 233 D C 1.692 177.979 176.300 -0.022 0.000 0.971 233 D CA 0.999 54.984 54.000 -0.025 0.000 0.867 233 D CB -0.145 40.641 40.800 -0.024 0.000 0.929 233 D HN 0.542 nan 8.370 nan 0.000 0.492 234 M N 0.257 119.849 119.600 -0.014 0.000 2.073 234 M HA -0.094 4.398 4.480 0.021 0.000 0.259 234 M C 1.916 178.219 176.300 0.005 0.000 1.079 234 M CA 1.693 56.985 55.300 -0.012 0.000 1.131 234 M CB 0.108 32.709 32.600 0.001 0.000 1.316 234 M HN -0.008 nan 8.290 nan 0.000 0.415 235 A N 0.059 122.895 122.820 0.027 0.000 2.072 235 A HA 0.388 4.721 4.320 0.021 0.000 0.216 235 A C 1.157 178.774 177.584 0.056 0.000 1.156 235 A CA 0.977 53.075 52.037 0.101 0.000 0.701 235 A CB -0.948 18.134 19.000 0.137 0.000 0.816 235 A HN 0.809 nan 8.150 nan 0.000 0.458 236 G N -1.085 107.702 108.800 -0.021 0.000 2.757 236 G HA2 -0.117 3.856 3.960 0.021 0.000 0.638 236 G HA3 -0.117 3.856 3.960 0.021 0.000 0.638 236 G C -1.630 173.202 174.900 -0.113 0.000 1.344 236 G CA -0.165 44.912 45.100 -0.039 0.000 0.855 236 G HN 0.171 nan 8.290 nan 0.000 0.537 237 P HA 0.097 nan 4.420 nan 0.000 0.236 237 P C 1.181 178.379 177.300 -0.169 0.000 1.177 237 P CA 0.762 63.790 63.100 -0.120 0.000 0.773 237 P CB 0.181 31.840 31.700 -0.069 0.000 0.878 238 K N -0.072 120.222 120.400 -0.177 0.000 2.459 238 K HA 0.201 4.534 4.320 0.021 0.000 0.193 238 K C 1.285 177.541 176.600 -0.573 0.000 1.030 238 K CA -0.070 56.100 56.287 -0.195 0.000 1.026 238 K CB -0.447 32.059 32.500 0.010 0.000 0.809 238 K HN 0.093 nan 8.250 nan 0.000 0.504 239 A N 1.353 123.592 122.820 -0.968 0.000 2.429 239 A HA 0.120 4.452 4.320 0.021 0.000 0.242 239 A C 1.411 178.452 177.584 -0.906 0.000 1.088 239 A CA 0.505 51.414 52.037 -1.879 0.000 0.784 239 A CB 0.164 18.196 19.000 -1.613 0.000 1.038 239 A HN 0.359 nan 8.150 nan 0.000 0.501 240 T N -1.270 112.903 114.554 -0.635 0.000 3.035 240 T HA 0.151 4.513 4.350 0.021 0.000 0.259 240 T C 0.653 175.286 174.700 -0.112 0.000 1.078 240 T CA 0.760 62.758 62.100 -0.171 0.000 1.132 240 T CB -0.124 68.796 68.868 0.085 0.000 0.900 240 T HN 0.558 nan 8.240 nan 0.000 0.480 241 K N 2.470 122.795 120.400 -0.125 0.000 2.123 241 K HA 0.521 4.854 4.320 0.021 0.000 0.259 241 K C 0.117 176.660 176.600 -0.096 0.000 0.960 241 K CA -0.563 55.683 56.287 -0.068 0.000 0.872 241 K CB 1.646 34.136 32.500 -0.017 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.440 242 S N 1.409 117.072 115.700 -0.062 0.000 2.614 242 S HA 0.151 4.634 4.470 0.021 0.000 0.265 242 S C -1.944 172.632 174.600 -0.040 0.000 1.303 242 S CA -1.100 57.067 58.200 -0.056 0.000 1.000 242 S CB 0.957 64.134 63.200 -0.038 0.000 0.935 242 S HN 0.317 nan 8.310 nan 0.000 0.551 243 P HA -0.115 nan 4.420 nan 0.000 0.216 243 P C 1.110 178.406 177.300 -0.008 0.000 1.150 243 P CA 1.329 64.418 63.100 -0.019 0.000 0.843 243 P CB -0.007 31.682 31.700 -0.018 0.000 0.787 244 E N -0.196 119.999 120.200 -0.009 0.000 2.058 244 E HA -0.212 4.151 4.350 0.021 0.000 0.194 244 E C 1.954 178.555 176.600 0.002 0.000 0.997 244 E CA 1.420 57.819 56.400 -0.002 0.000 0.801 244 E CB -0.679 29.019 29.700 -0.003 0.000 0.746 244 E HN 0.418 nan 8.360 nan 0.000 0.450 245 E N -0.550 119.648 120.200 -0.003 0.000 2.106 245 E HA -0.088 4.275 4.350 0.021 0.000 0.192 245 E C 2.172 178.777 176.600 0.009 0.000 0.984 245 E CA 0.866 57.267 56.400 0.001 0.000 0.806 245 E CB -0.238 29.461 29.700 -0.003 0.000 0.750 245 E HN 0.368 nan 8.360 nan 0.000 0.458 246 G N 1.115 109.919 108.800 0.008 0.000 2.432 246 G HA2 -0.241 3.732 3.960 0.021 0.000 0.219 246 G HA3 -0.241 3.732 3.960 0.021 0.000 0.219 246 G C 1.621 176.533 174.900 0.020 0.000 1.135 246 G CA 0.704 45.815 45.100 0.019 0.000 0.767 246 G HN 0.331 nan 8.290 nan 0.000 0.550 247 A N 0.626 123.455 122.820 0.016 0.000 2.121 247 A HA 0.090 4.423 4.320 0.021 0.000 0.218 247 A C 2.069 179.670 177.584 0.029 0.000 1.154 247 A CA 1.560 53.608 52.037 0.019 0.000 0.679 247 A CB -0.235 18.775 19.000 0.016 0.000 0.795 247 A HN 0.484 nan 8.150 nan 0.000 0.458 248 E N -0.677 119.540 120.200 0.029 0.000 2.038 248 E HA -0.152 4.211 4.350 0.021 0.000 0.195 248 E C 1.978 178.621 176.600 0.071 0.000 1.000 248 E CA 1.737 58.160 56.400 0.038 0.000 0.803 248 E CB -0.348 29.360 29.700 0.014 0.000 0.750 248 E HN 0.550 nan 8.360 nan 0.000 0.448 249 T N 1.170 115.757 114.554 0.056 0.000 2.737 249 T HA -0.084 4.279 4.350 0.021 0.000 0.265 249 T C -1.021 173.752 174.700 0.122 0.000 1.038 249 T CA 1.332 63.494 62.100 0.103 0.000 1.144 249 T CB -1.001 67.888 68.868 0.035 0.000 0.866 249 T HN 0.068 nan 8.240 nan 0.000 0.434 250 P HA -0.033 nan 4.420 nan 0.000 0.215 250 P C 1.610 178.920 177.300 0.017 0.000 1.153 250 P CA 0.660 63.768 63.100 0.014 0.000 0.853 250 P CB -0.191 31.509 31.700 -0.001 0.000 0.788 251 V N -1.234 118.707 119.914 0.046 0.000 2.358 251 V HA -0.257 3.876 4.120 0.021 0.000 0.246 251 V C 2.363 178.499 176.094 0.071 0.000 1.047 251 V CA 1.655 63.982 62.300 0.045 0.000 1.035 251 V CB -1.448 30.407 31.823 0.054 0.000 0.658 251 V HN 0.039 nan 8.190 nan 0.000 0.452 252 Y N 1.062 121.358 120.300 -0.007 0.000 2.069 252 Y HA -0.286 4.264 4.550 -0.001 0.000 0.278 252 Y C 2.120 178.016 175.900 -0.007 0.000 1.175 252 Y CA 1.914 60.011 58.100 -0.005 0.000 1.134 252 Y CB -0.518 37.935 38.460 -0.012 0.000 0.965 252 Y HN 0.186 nan 8.280 nan 0.000 0.498 253 L N -0.134 120.912 121.223 -0.296 0.000 2.141 253 L HA -0.125 4.228 4.340 0.021 0.000 0.209 253 L C 2.762 179.500 176.870 -0.220 0.000 1.094 253 L CA 0.953 55.568 54.840 -0.375 0.000 0.763 253 L CB -0.872 41.076 42.059 -0.185 0.000 0.908 253 L HN 0.378 nan 8.230 nan 0.000 0.437 254 A N -0.250 122.494 122.820 -0.126 0.000 1.968 254 A HA -0.011 4.322 4.320 0.021 0.000 0.217 254 A C 1.910 179.466 177.584 -0.047 0.000 1.169 254 A CA 1.036 53.023 52.037 -0.084 0.000 0.638 254 A CB -0.258 18.700 19.000 -0.071 0.000 0.812 254 A HN 0.411 nan 8.150 nan 0.000 0.446 255 L N 0.099 121.292 121.223 -0.049 0.000 2.910 255 L HA 0.288 4.641 4.340 0.021 0.000 0.252 255 L C -0.461 176.378 176.870 -0.052 0.000 1.195 255 L CA -0.500 54.340 54.840 0.001 0.000 1.003 255 L CB -0.038 42.053 42.059 0.053 0.000 1.328 255 L HN 0.210 nan 8.230 nan 0.000 0.540 256 L N 3.219 124.357 121.223 -0.141 0.000 2.615 256 L HA 0.005 4.358 4.340 0.021 0.000 0.284 256 L C -1.610 175.217 176.870 -0.072 0.000 1.237 256 L CA -1.093 53.656 54.840 -0.151 0.000 0.905 256 L CB -0.197 41.741 42.059 -0.203 0.000 1.149 256 L HN -0.057 nan 8.230 nan 0.000 0.499 257 P HA 0.144 nan 4.420 nan 0.000 0.269 257 P C -2.507 174.769 177.300 -0.041 0.000 1.215 257 P CA -1.340 61.742 63.100 -0.030 0.000 0.780 257 P CB -0.251 31.443 31.700 -0.010 0.000 0.898 258 P HA 0.039 nan 4.420 nan 0.000 0.266 258 P C 0.851 178.127 177.300 -0.040 0.000 1.193 258 P CA 1.775 64.845 63.100 -0.050 0.000 0.770 258 P CB -0.583 31.087 31.700 -0.050 0.000 0.836 259 D N -1.314 119.060 120.400 -0.044 0.000 2.880 259 D HA -0.239 4.414 4.640 0.021 0.000 0.198 259 D C 0.587 176.865 176.300 -0.036 0.000 1.059 259 D CA 1.162 55.139 54.000 -0.038 0.000 1.019 259 D CB -2.009 nan 40.800 nan 0.000 1.112 259 D HN 0.787 nan 8.370 nan 0.000 0.424 260 A N -1.109 121.689 122.820 -0.036 0.000 2.561 260 A HA 0.521 4.854 4.320 0.021 0.000 0.234 260 A C 1.754 179.316 177.584 -0.035 0.000 1.055 260 A CA 1.968 53.988 52.037 -0.028 0.000 0.756 260 A CB -0.024 18.957 19.000 -0.031 0.000 0.986 260 A HN 1.765 nan 8.150 nan 0.000 0.505 261 E N 1.253 121.441 120.200 -0.019 0.000 2.318 261 E HA 0.388 4.750 4.350 0.021 0.000 0.193 261 E C 1.001 177.597 176.600 -0.008 0.000 0.998 261 E CA 1.285 57.672 56.400 -0.021 0.000 0.859 261 E CB -0.075 29.623 29.700 -0.004 0.000 0.812 261 E HN 1.895 nan 8.360 nan 0.000 0.492 262 G N -0.373 108.433 108.800 0.010 0.000 2.606 262 G HA2 0.523 4.496 3.960 0.021 0.000 0.300 262 G HA3 0.523 4.496 3.960 0.021 0.000 0.300 262 G C -2.878 172.037 174.900 0.025 0.000 1.360 262 G CA -0.169 44.955 45.100 0.040 0.000 0.783 262 G HN 0.107 nan 8.290 nan 0.000 0.484 263 P HA 0.355 nan 4.420 nan 0.000 0.272 263 P C -1.328 176.035 177.300 0.105 0.000 1.230 263 P CA 0.196 63.336 63.100 0.067 0.000 0.788 263 P CB 1.226 32.962 31.700 0.061 0.000 0.949 264 H N -0.885 118.180 119.070 -0.009 0.000 2.966 264 H HA 0.447 5.016 4.556 0.021 0.000 0.347 264 H C 0.701 176.026 175.328 -0.004 0.000 1.048 264 H CA 0.528 56.568 56.048 -0.014 0.000 1.295 264 H CB 0.853 30.608 29.762 -0.011 0.000 1.744 264 H HN 0.715 nan 8.280 nan 0.000 0.513 265 G N 3.536 112.088 108.800 -0.414 0.000 2.160 265 G HA2 -0.227 3.746 3.960 0.021 0.000 0.251 265 G HA3 -0.227 3.746 3.960 0.021 0.000 0.251 265 G C -0.186 174.628 174.900 -0.143 0.000 1.008 265 G CA 0.267 45.172 45.100 -0.324 0.000 0.724 265 G HN 0.630 nan 8.290 nan 0.000 0.514 266 Q N -1.191 118.563 119.800 -0.078 0.000 2.204 266 Q HA 0.680 5.033 4.340 0.021 0.000 0.254 266 Q C -0.495 175.514 176.000 0.015 0.000 0.981 266 Q CA -1.093 54.709 55.803 -0.001 0.000 0.897 266 Q CB 1.493 30.253 28.738 0.037 0.000 1.273 266 Q HN 0.361 nan 8.270 nan 0.000 0.464 267 F N 1.225 121.133 119.950 -0.070 0.000 2.385 267 F HA 0.417 4.959 4.527 0.025 0.000 0.360 267 F C -0.914 174.897 175.800 0.018 0.000 1.122 267 F CA -0.669 57.296 58.000 -0.060 0.000 1.090 267 F CB 0.755 39.716 39.000 -0.066 0.000 1.150 267 F HN 0.129 nan 8.300 nan 0.000 0.472 268 V N 5.249 124.847 119.914 -0.526 0.000 2.417 268 V HA 0.520 4.653 4.120 0.021 0.000 0.291 268 V C -0.479 175.365 176.094 -0.417 0.000 1.024 268 V CA -0.621 61.507 62.300 -0.287 0.000 0.861 268 V CB 1.491 33.262 31.823 -0.087 0.000 0.985 268 V HN 0.779 nan 8.190 nan 0.000 0.436 269 S N 3.183 118.772 115.700 -0.184 0.000 2.557 269 S HA 0.509 4.992 4.470 0.021 0.000 0.291 269 S C -0.149 174.431 174.600 -0.033 0.000 1.116 269 S CA -0.456 57.682 58.200 -0.103 0.000 0.992 269 S CB 1.048 64.259 63.200 0.018 0.000 1.028 269 S HN 0.836 nan 8.310 nan 0.000 0.484 270 E N 2.947 123.129 120.200 -0.030 0.000 2.297 270 E HA -0.205 4.158 4.350 0.021 0.000 0.228 270 E C 0.028 176.577 176.600 -0.086 0.000 1.213 270 E CA 1.095 57.474 56.400 -0.036 0.000 0.712 270 E CB -1.819 27.875 29.700 -0.009 0.000 1.202 270 E HN 0.953 nan 8.360 nan 0.000 0.376 271 K N -2.082 118.250 120.400 -0.114 0.000 3.349 271 K HA -0.269 4.064 4.320 0.021 0.000 0.310 271 K C 0.255 176.775 176.600 -0.134 0.000 1.267 271 K CA 1.676 57.810 56.287 -0.256 0.000 0.920 271 K CB -0.804 31.352 32.500 -0.573 0.000 1.240 271 K HN 0.334 nan 8.250 nan 0.000 0.453 272 R N 0.490 120.965 120.500 -0.042 0.000 2.670 272 R HA 0.433 4.786 4.340 0.021 0.000 0.289 272 R C -0.307 176.019 176.300 0.044 0.000 0.965 272 R CA -0.925 55.178 56.100 0.006 0.000 0.899 272 R CB 2.054 32.358 30.300 0.007 0.000 1.173 272 R HN -0.151 nan 8.270 nan 0.000 0.456 273 V N 2.509 122.464 119.914 0.070 0.000 2.521 273 V HA 0.202 4.335 4.120 0.021 0.000 0.286 273 V C 0.772 176.944 176.094 0.130 0.000 1.034 273 V CA 0.091 62.449 62.300 0.097 0.000 1.045 273 V CB 0.711 32.591 31.823 0.095 0.000 0.974 273 V HN 0.900 nan 8.190 nan 0.000 0.480 274 E N 2.894 123.219 120.200 0.209 0.000 2.242 274 E HA 0.444 4.807 4.350 0.021 0.000 0.275 274 E C -0.118 176.631 176.600 0.249 0.000 1.002 274 E CA -0.666 55.889 56.400 0.257 0.000 0.841 274 E CB 1.284 31.243 29.700 0.431 0.000 1.109 274 E HN 0.647 nan 8.360 nan 0.000 0.394 275 Q N 2.424 122.332 119.800 0.181 0.000 2.313 275 Q HA 0.236 4.589 4.340 0.021 0.000 0.266 275 Q C -0.476 175.651 176.000 0.211 0.000 0.989 275 Q CA -0.240 55.661 55.803 0.163 0.000 0.890 275 Q CB 0.281 29.071 28.738 0.088 0.000 1.200 275 Q HN 0.734 nan 8.270 nan 0.000 0.396 276 W N 0.000 121.303 121.300 0.005 0.000 2.388 276 W HA 0.000 4.673 4.660 0.022 0.000 0.303 276 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 276 W CB 0.000 29.442 29.460 -0.031 0.000 1.126 276 W HN 0.000 nan 8.180 nan 0.000 0.535