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 2ysw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAVPLDDT NFSENLKKAK EKGADIVELR VDQFSDTSLN YVKEKLEEVH DATA SEQUENCE SQGLKTILTI RSPEEGGREV KNREELFEEL SPLSDYTDIE LSSRGLLVKL DATA SEQUENCE YNITKEAGKK LIISYHNFEL TPPNWIIREV LREGYRYGGI PKIAVKANSY DATA SEQUENCE EDVARLLCIS RQVEGEKILI SMGDYGKISR LAGYVFGSVI TYCSLEKAFA DATA SEQUENCE PGQIPLEEMV ELRKKFYRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.010 55.300 -0.483 0.000 0.988 1 M CB 0.000 32.173 32.600 -0.711 0.000 1.302 2 L N 5.445 126.605 121.223 -0.105 0.000 2.326 2 L HA 0.534 4.874 4.340 0.001 0.000 0.278 2 L C -0.417 176.380 176.870 -0.121 0.000 1.092 2 L CA -0.447 54.343 54.840 -0.083 0.000 0.810 2 L CB 1.202 43.227 42.059 -0.056 0.000 1.153 2 L HN 0.629 nan 8.230 nan 0.000 0.439 3 I N 2.908 123.418 120.570 -0.099 0.000 2.354 3 I HA 0.489 4.660 4.170 0.001 0.000 0.292 3 I C 0.177 176.213 176.117 -0.135 0.000 0.989 3 I CA -0.238 60.996 61.300 -0.111 0.000 1.188 3 I CB 1.693 39.661 38.000 -0.053 0.000 1.342 3 I HN 0.638 nan 8.210 nan 0.000 0.457 4 A N 6.366 129.046 122.820 -0.233 0.000 2.340 4 A HA 0.849 5.170 4.320 0.001 0.000 0.331 4 A C -0.837 176.699 177.584 -0.080 0.000 1.140 4 A CA -0.520 51.386 52.037 -0.219 0.000 0.801 4 A CB 1.610 20.318 19.000 -0.487 0.000 1.234 4 A HN 0.441 nan 8.150 nan 0.000 0.469 5 V N 3.220 123.138 119.914 0.007 0.000 2.483 5 V HA 0.395 4.516 4.120 0.001 0.000 0.297 5 V C -2.610 173.554 176.094 0.117 0.000 1.027 5 V CA -1.561 60.779 62.300 0.067 0.000 0.855 5 V CB 1.854 33.694 31.823 0.029 0.000 0.995 5 V HN 0.776 nan 8.190 nan 0.000 0.424 6 P HA 0.505 nan 4.420 nan 0.000 0.280 6 P C -1.054 176.341 177.300 0.159 0.000 1.244 6 P CA -0.135 63.076 63.100 0.184 0.000 0.784 6 P CB 0.727 32.539 31.700 0.187 0.000 0.913 7 L N 2.553 123.901 121.223 0.208 0.000 2.445 7 L HA 0.432 4.773 4.340 0.001 0.000 0.262 7 L C 0.144 177.243 176.870 0.381 0.000 0.974 7 L CA -0.937 54.044 54.840 0.234 0.000 0.822 7 L CB 2.237 44.408 42.059 0.187 0.000 1.339 7 L HN 0.362 nan 8.230 nan 0.000 0.409 8 D N -0.568 120.024 120.400 0.320 0.000 2.507 8 D HA 0.126 4.767 4.640 0.001 0.000 0.280 8 D C 0.315 176.716 176.300 0.168 0.000 1.219 8 D CA -0.413 53.820 54.000 0.388 0.000 1.085 8 D CB 0.471 41.413 40.800 0.237 0.000 1.134 8 D HN 0.583 nan 8.370 nan 0.000 0.583 9 D N -1.920 118.298 120.400 -0.304 0.000 2.339 9 D HA -0.017 4.623 4.640 0.001 0.000 0.217 9 D C 0.123 176.349 176.300 -0.123 0.000 1.050 9 D CA -0.099 53.584 54.000 -0.529 0.000 0.856 9 D CB -0.977 39.170 40.800 -1.088 0.000 0.922 9 D HN 0.404 nan 8.370 nan 0.000 0.518 10 T N -1.481 113.065 114.554 -0.013 0.000 2.832 10 T HA 0.235 4.586 4.350 0.001 0.000 0.296 10 T C 0.347 175.075 174.700 0.047 0.000 0.968 10 T CA -0.613 61.496 62.100 0.016 0.000 1.107 10 T CB 0.515 69.394 68.868 0.017 0.000 0.916 10 T HN 0.013 nan 8.240 nan 0.000 0.517 11 N N 0.318 119.042 118.700 0.040 0.000 2.708 11 N HA -0.197 4.544 4.740 0.001 0.000 0.249 11 N C 0.086 175.625 175.510 0.048 0.000 1.097 11 N CA 0.721 53.790 53.050 0.033 0.000 0.710 11 N CB -1.627 36.864 38.487 0.007 0.000 1.032 11 N HN 0.674 nan 8.380 nan 0.000 0.551 12 F N 0.748 120.651 119.950 -0.078 0.000 2.043 12 F HA -0.286 4.242 4.527 0.001 0.000 0.297 12 F C 2.356 178.124 175.800 -0.053 0.000 1.118 12 F CA 2.276 60.228 58.000 -0.080 0.000 1.202 12 F CB -0.510 38.408 39.000 -0.137 0.000 0.965 12 F HN 0.196 nan 8.300 nan 0.000 0.482 13 S N -0.330 115.415 115.700 0.074 0.000 2.359 13 S HA -0.250 4.221 4.470 0.001 0.000 0.224 13 S C 1.786 176.340 174.600 -0.078 0.000 1.035 13 S CA 1.762 59.957 58.200 -0.008 0.000 1.018 13 S CB -0.400 62.822 63.200 0.037 0.000 0.876 13 S HN 0.444 nan 8.310 nan 0.000 0.448 14 E N 1.272 121.438 120.200 -0.057 0.000 2.047 14 E HA -0.047 4.304 4.350 0.001 0.000 0.191 14 E C 1.915 178.458 176.600 -0.096 0.000 0.987 14 E CA 1.036 57.400 56.400 -0.059 0.000 0.799 14 E CB -0.242 29.437 29.700 -0.035 0.000 0.752 14 E HN 0.532 nan 8.360 nan 0.000 0.449 15 N N 0.143 118.765 118.700 -0.130 0.000 2.120 15 N HA -0.166 4.575 4.740 0.001 0.000 0.188 15 N C 1.750 177.128 175.510 -0.220 0.000 1.024 15 N CA 0.701 53.658 53.050 -0.155 0.000 0.852 15 N CB -0.094 38.298 38.487 -0.159 0.000 1.003 15 N HN 0.037 nan 8.380 nan 0.000 0.424 16 L N 2.149 123.155 121.223 -0.360 0.000 2.083 16 L HA -0.138 4.203 4.340 0.001 0.000 0.209 16 L C 2.083 178.848 176.870 -0.175 0.000 1.083 16 L CA 1.759 56.385 54.840 -0.357 0.000 0.752 16 L CB -0.570 41.194 42.059 -0.491 0.000 0.899 16 L HN 0.030 nan 8.230 nan 0.000 0.433 17 K N -0.152 120.169 120.400 -0.131 0.000 2.057 17 K HA -0.190 4.131 4.320 0.001 0.000 0.206 17 K C 2.075 178.639 176.600 -0.060 0.000 1.050 17 K CA 1.472 57.715 56.287 -0.074 0.000 0.935 17 K CB -0.045 32.423 32.500 -0.053 0.000 0.715 17 K HN 0.407 nan 8.250 nan 0.000 0.439 18 K N 0.159 120.520 120.400 -0.065 0.000 2.057 18 K HA -0.095 4.226 4.320 0.001 0.000 0.207 18 K C 2.231 178.805 176.600 -0.043 0.000 1.049 18 K CA 1.124 57.384 56.287 -0.045 0.000 0.931 18 K CB -0.149 32.327 32.500 -0.042 0.000 0.714 18 K HN 0.186 nan 8.250 nan 0.000 0.440 19 A N 2.316 125.098 122.820 -0.063 0.000 1.908 19 A HA -0.230 4.091 4.320 0.001 0.000 0.218 19 A C 2.118 179.679 177.584 -0.037 0.000 1.181 19 A CA 1.785 53.791 52.037 -0.052 0.000 0.627 19 A CB -0.415 18.538 19.000 -0.078 0.000 0.818 19 A HN 0.248 nan 8.150 nan 0.000 0.445 20 K N -0.061 120.314 120.400 -0.042 0.000 2.057 20 K HA -0.159 4.162 4.320 0.001 0.000 0.206 20 K C 1.725 178.316 176.600 -0.015 0.000 1.050 20 K CA 1.638 57.911 56.287 -0.024 0.000 0.935 20 K CB -0.222 32.264 32.500 -0.023 0.000 0.715 20 K HN 0.626 nan 8.250 nan 0.000 0.439 21 E N 0.376 120.565 120.200 -0.018 0.000 2.208 21 E HA -0.114 4.236 4.350 0.001 0.000 0.193 21 E C 1.514 178.109 176.600 -0.008 0.000 0.988 21 E CA 0.854 57.247 56.400 -0.012 0.000 0.828 21 E CB 0.160 29.852 29.700 -0.013 0.000 0.763 21 E HN 0.303 nan 8.360 nan 0.000 0.478 22 K N -0.457 119.938 120.400 -0.009 0.000 2.444 22 K HA 0.085 4.406 4.320 0.001 0.000 0.193 22 K C 0.872 177.471 176.600 -0.001 0.000 1.024 22 K CA 0.466 56.751 56.287 -0.004 0.000 1.077 22 K CB 0.822 33.320 32.500 -0.003 0.000 0.833 22 K HN 0.212 nan 8.250 nan 0.000 0.517 23 G N 0.818 109.616 108.800 -0.003 0.000 2.148 23 G HA2 -0.223 3.738 3.960 0.001 0.000 0.203 23 G HA3 -0.223 3.738 3.960 0.001 0.000 0.203 23 G C 0.118 175.016 174.900 -0.004 0.000 0.993 23 G CA -0.180 44.919 45.100 -0.001 0.000 0.661 23 G HN 0.397 nan 8.290 nan 0.000 0.518 24 A N 0.094 122.909 122.820 -0.008 0.000 2.462 24 A HA 0.567 4.887 4.320 0.001 0.000 0.243 24 A C 1.074 178.654 177.584 -0.006 0.000 1.076 24 A CA 0.792 52.822 52.037 -0.012 0.000 0.773 24 A CB 0.348 19.338 19.000 -0.016 0.000 1.010 24 A HN 0.220 nan 8.150 nan 0.000 0.493 25 D N 0.689 121.084 120.400 -0.009 0.000 2.355 25 D HA 0.205 4.845 4.640 0.001 0.000 0.206 25 D C 0.142 176.460 176.300 0.030 0.000 1.010 25 D CA 1.052 55.059 54.000 0.011 0.000 0.875 25 D CB 0.369 41.173 40.800 0.006 0.000 0.966 25 D HN 0.533 nan 8.370 nan 0.000 0.512 26 I N 0.545 121.118 120.570 0.006 0.000 2.865 26 I HA 0.239 4.410 4.170 0.001 0.000 0.302 26 I C -0.982 175.146 176.117 0.017 0.000 1.140 26 I CA -0.964 60.353 61.300 0.028 0.000 1.021 26 I CB 3.452 41.452 38.000 0.001 0.000 1.233 26 I HN -0.407 nan 8.210 nan 0.000 0.427 27 V N 3.583 123.528 119.914 0.051 0.000 2.444 27 V HA 0.272 4.393 4.120 0.001 0.000 0.294 27 V C -0.248 175.917 176.094 0.119 0.000 1.022 27 V CA -0.545 61.795 62.300 0.066 0.000 0.850 27 V CB 1.698 33.554 31.823 0.056 0.000 0.992 27 V HN 0.724 nan 8.190 nan 0.000 0.426 28 E N 5.466 125.753 120.200 0.144 0.000 2.115 28 E HA 0.390 4.741 4.350 0.001 0.000 0.282 28 E C -1.006 175.710 176.600 0.192 0.000 0.987 28 E CA -0.593 55.914 56.400 0.179 0.000 0.797 28 E CB 0.969 30.816 29.700 0.245 0.000 1.086 28 E HN 0.618 nan 8.360 nan 0.000 0.397 29 L N 5.578 126.898 121.223 0.161 0.000 2.295 29 L HA 0.272 4.612 4.340 0.001 0.000 0.288 29 L C 0.518 177.367 176.870 -0.035 0.000 1.079 29 L CA -0.498 54.426 54.840 0.139 0.000 0.830 29 L CB 0.409 42.499 42.059 0.052 0.000 1.200 29 L HN 0.375 nan 8.230 nan 0.000 0.438 30 R N 3.458 123.980 120.500 0.036 0.000 3.266 30 R HA 0.092 4.432 4.340 0.001 0.000 0.224 30 R C 1.020 177.147 176.300 -0.288 0.000 1.525 30 R CA -0.172 55.902 56.100 -0.044 0.000 1.364 30 R CB 0.329 30.678 30.300 0.081 0.000 1.276 30 R HN 0.491 nan 8.270 nan 0.000 0.660 31 V N 1.353 120.896 119.914 -0.619 0.000 2.568 31 V HA -0.256 3.864 4.120 0.001 0.000 0.253 31 V C 1.928 177.807 176.094 -0.360 0.000 1.072 31 V CA 2.173 63.909 62.300 -0.940 0.000 1.084 31 V CB -0.416 30.978 31.823 -0.714 0.000 0.676 31 V HN 0.607 nan 8.190 nan 0.000 0.469 32 D N -0.529 119.754 120.400 -0.194 0.000 2.350 32 D HA -0.189 4.451 4.640 0.001 0.000 0.216 32 D C 1.519 177.817 176.300 -0.002 0.000 0.968 32 D CA 0.694 54.643 54.000 -0.085 0.000 0.894 32 D CB -0.086 40.672 40.800 -0.070 0.000 0.909 32 D HN 0.424 nan 8.370 nan 0.000 0.520 33 Q N -0.486 119.355 119.800 0.068 0.000 2.219 33 Q HA 0.149 4.490 4.340 0.001 0.000 0.209 33 Q C -0.209 175.972 176.000 0.302 0.000 0.854 33 Q CA -0.328 55.566 55.803 0.151 0.000 0.960 33 Q CB 0.196 29.026 28.738 0.152 0.000 1.116 33 Q HN 0.195 nan 8.270 nan 0.000 0.500 34 F N 1.716 121.674 119.950 0.014 0.000 2.410 34 F HA 0.034 4.562 4.527 0.001 0.000 0.334 34 F C 1.827 177.618 175.800 -0.016 0.000 1.134 34 F CA -0.647 57.373 58.000 0.032 0.000 1.227 34 F CB 1.028 40.062 39.000 0.056 0.000 1.194 34 F HN -0.057 nan 8.300 nan 0.000 0.571 35 S N -0.886 114.858 115.700 0.074 0.000 2.558 35 S HA 0.051 4.522 4.470 0.001 0.000 0.217 35 S C -0.029 174.485 174.600 -0.143 0.000 0.975 35 S CA 0.109 58.287 58.200 -0.035 0.000 0.912 35 S CB -0.073 63.088 63.200 -0.064 0.000 0.776 35 S HN 0.613 nan 8.310 nan 0.000 0.526 36 D N 1.036 121.306 120.400 -0.217 0.000 2.970 36 D HA 0.284 4.925 4.640 0.001 0.000 0.230 36 D C -0.176 176.046 176.300 -0.129 0.000 1.276 36 D CA -0.191 53.547 54.000 -0.437 0.000 0.910 36 D CB 2.132 42.165 40.800 -1.279 0.000 1.590 36 D HN 0.103 nan 8.370 nan 0.000 0.551 37 T N -0.441 114.081 114.554 -0.054 0.000 3.182 37 T HA 0.227 4.577 4.350 0.001 0.000 0.277 37 T C 0.679 175.389 174.700 0.016 0.000 1.013 37 T CA -0.231 61.890 62.100 0.036 0.000 0.900 37 T CB -0.305 68.545 68.868 -0.029 0.000 1.098 37 T HN 0.265 nan 8.240 nan 0.000 0.543 38 S N 1.232 116.933 115.700 0.002 0.000 2.573 38 S HA 0.232 4.702 4.470 0.001 0.000 0.277 38 S C 1.376 176.017 174.600 0.068 0.000 1.346 38 S CA -0.769 57.442 58.200 0.019 0.000 1.034 38 S CB 0.699 63.901 63.200 0.004 0.000 0.879 38 S HN 0.230 nan 8.310 nan 0.000 0.528 39 L N 2.353 123.598 121.223 0.035 0.000 1.978 39 L HA -0.197 4.144 4.340 0.001 0.000 0.218 39 L C 2.197 179.100 176.870 0.056 0.000 1.075 39 L CA 2.082 56.941 54.840 0.033 0.000 0.767 39 L CB -1.254 40.817 42.059 0.019 0.000 0.890 39 L HN 0.825 nan 8.230 nan 0.000 0.434 40 N N -1.893 116.846 118.700 0.065 0.000 2.309 40 N HA -0.220 4.521 4.740 0.001 0.000 0.182 40 N C 1.849 177.412 175.510 0.088 0.000 1.018 40 N CA 1.385 54.472 53.050 0.062 0.000 0.876 40 N CB -0.262 38.256 38.487 0.051 0.000 0.972 40 N HN 0.507 nan 8.380 nan 0.000 0.434 41 Y N 1.967 122.260 120.300 -0.010 0.000 2.163 41 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 41 Y C 2.307 178.206 175.900 -0.002 0.000 1.136 41 Y CA 1.170 59.259 58.100 -0.018 0.000 1.147 41 Y CB -0.279 38.177 38.460 -0.006 0.000 0.987 41 Y HN -0.239 nan 8.280 nan 0.000 0.509 42 V N 0.954 120.980 119.914 0.188 0.000 2.358 42 V HA -0.287 3.834 4.120 0.001 0.000 0.246 42 V C 2.365 178.456 176.094 -0.006 0.000 1.047 42 V CA 2.212 64.575 62.300 0.105 0.000 1.035 42 V CB -0.730 31.126 31.823 0.054 0.000 0.658 42 V HN 0.355 nan 8.190 nan 0.000 0.452 43 K N 0.652 121.054 120.400 0.003 0.000 2.063 43 K HA -0.303 4.018 4.320 0.001 0.000 0.208 43 K C 2.163 178.744 176.600 -0.030 0.000 1.048 43 K CA 2.248 58.534 56.287 -0.001 0.000 0.928 43 K CB -0.168 32.341 32.500 0.015 0.000 0.713 43 K HN 0.504 nan 8.250 nan 0.000 0.442 44 E N 0.859 121.016 120.200 -0.071 0.000 2.085 44 E HA -0.199 4.152 4.350 0.001 0.000 0.194 44 E C 1.666 178.173 176.600 -0.156 0.000 0.994 44 E CA 1.559 57.895 56.400 -0.108 0.000 0.801 44 E CB 0.077 29.683 29.700 -0.157 0.000 0.743 44 E HN 0.148 nan 8.360 nan 0.000 0.453 45 K N -0.011 120.229 120.400 -0.266 0.000 2.097 45 K HA -0.108 4.213 4.320 0.001 0.000 0.206 45 K C 2.018 178.556 176.600 -0.103 0.000 1.049 45 K CA 0.681 56.743 56.287 -0.376 0.000 0.933 45 K CB -0.494 31.682 32.500 -0.540 0.000 0.717 45 K HN 0.216 nan 8.250 nan 0.000 0.442 46 L N 1.877 123.057 121.223 -0.071 0.000 1.994 46 L HA -0.159 4.182 4.340 0.001 0.000 0.208 46 L C 2.112 178.920 176.870 -0.103 0.000 1.071 46 L CA 1.726 56.516 54.840 -0.084 0.000 0.745 46 L CB -0.875 41.172 42.059 -0.020 0.000 0.892 46 L HN 0.251 nan 8.230 nan 0.000 0.431 47 E N -0.878 119.335 120.200 0.021 0.000 2.077 47 E HA -0.228 4.123 4.350 0.001 0.000 0.193 47 E C 2.035 178.686 176.600 0.084 0.000 0.989 47 E CA 1.174 57.633 56.400 0.098 0.000 0.800 47 E CB -0.096 29.648 29.700 0.073 0.000 0.746 47 E HN 0.547 nan 8.360 nan 0.000 0.452 48 E N 0.475 120.713 120.200 0.064 0.000 2.058 48 E HA -0.190 4.161 4.350 0.001 0.000 0.194 48 E C 2.274 178.942 176.600 0.114 0.000 0.997 48 E CA 1.320 57.785 56.400 0.108 0.000 0.801 48 E CB -0.019 29.790 29.700 0.181 0.000 0.746 48 E HN 0.076 nan 8.360 nan 0.000 0.450 49 V N 1.345 121.324 119.914 0.108 0.000 2.255 49 V HA -0.278 3.843 4.120 0.001 0.000 0.247 49 V C 2.179 178.292 176.094 0.031 0.000 1.051 49 V CA 1.995 64.318 62.300 0.039 0.000 1.018 49 V CB -0.704 31.107 31.823 -0.021 0.000 0.641 49 V HN 0.336 nan 8.190 nan 0.000 0.445 50 H N 0.628 119.745 119.070 0.078 0.000 2.387 50 H HA -0.106 4.451 4.556 0.001 0.000 0.299 50 H C 2.629 177.980 175.328 0.039 0.000 1.099 50 H CA 1.845 57.923 56.048 0.051 0.000 1.315 50 H CB -0.606 29.181 29.762 0.041 0.000 1.380 50 H HN 0.637 nan 8.280 nan 0.000 0.513 51 S N 0.307 116.103 115.700 0.160 0.000 2.474 51 S HA -0.093 4.378 4.470 0.001 0.000 0.235 51 S C 1.612 176.253 174.600 0.068 0.000 0.997 51 S CA 0.687 58.944 58.200 0.096 0.000 0.949 51 S CB 0.085 63.330 63.200 0.074 0.000 0.766 51 S HN 0.275 nan 8.310 nan 0.000 0.517 52 Q N 0.386 120.226 119.800 0.067 0.000 2.320 52 Q HA 0.260 4.601 4.340 0.001 0.000 0.201 52 Q C 1.345 177.372 176.000 0.045 0.000 0.910 52 Q CA 0.586 56.413 55.803 0.040 0.000 0.946 52 Q CB 0.313 29.062 28.738 0.017 0.000 1.062 52 Q HN 0.812 nan 8.270 nan 0.000 0.503 53 G N 0.648 109.490 108.800 0.069 0.000 2.159 53 G HA2 -0.246 3.715 3.960 0.001 0.000 0.256 53 G HA3 -0.246 3.715 3.960 0.001 0.000 0.256 53 G C 0.175 175.123 174.900 0.080 0.000 0.977 53 G CA 0.213 45.353 45.100 0.067 0.000 0.652 53 G HN 0.276 nan 8.290 nan 0.000 0.531 54 L N -0.852 120.427 121.223 0.093 0.000 2.365 54 L HA 0.663 5.004 4.340 0.001 0.000 0.267 54 L C 0.777 177.743 176.870 0.159 0.000 1.033 54 L CA -1.029 53.867 54.840 0.092 0.000 0.802 54 L CB 1.181 43.269 42.059 0.048 0.000 1.267 54 L HN -0.005 nan 8.230 nan 0.000 0.457 55 K N -0.213 120.279 120.400 0.153 0.000 2.132 55 K HA 0.524 4.845 4.320 0.001 0.000 0.241 55 K C -0.401 176.297 176.600 0.163 0.000 1.000 55 K CA -0.525 55.894 56.287 0.219 0.000 0.911 55 K CB 1.747 34.391 32.500 0.241 0.000 1.093 55 K HN 0.728 nan 8.250 nan 0.000 0.460 56 T N -1.953 112.716 114.554 0.192 0.000 2.908 56 T HA 0.647 4.998 4.350 0.001 0.000 0.290 56 T C -0.336 174.521 174.700 0.262 0.000 1.034 56 T CA -0.860 61.324 62.100 0.139 0.000 1.010 56 T CB 0.715 69.576 68.868 -0.012 0.000 1.068 56 T HN 0.363 nan 8.240 nan 0.000 0.481 57 I N 2.488 123.186 120.570 0.214 0.000 2.439 57 I HA 0.326 4.496 4.170 0.001 0.000 0.285 57 I C -1.026 175.196 176.117 0.176 0.000 1.021 57 I CA -1.136 60.309 61.300 0.242 0.000 1.091 57 I CB 1.955 40.074 38.000 0.198 0.000 1.242 57 I HN 0.535 nan 8.210 nan 0.000 0.439 58 L N 7.392 128.722 121.223 0.178 0.000 2.283 58 L HA 0.468 4.809 4.340 0.001 0.000 0.287 58 L C -0.364 176.602 176.870 0.160 0.000 1.073 58 L CA 0.765 55.676 54.840 0.119 0.000 0.822 58 L CB 0.710 42.846 42.059 0.129 0.000 1.186 58 L HN 0.501 nan 8.230 nan 0.000 0.436 59 T N 6.782 121.374 114.554 0.064 0.000 2.824 59 T HA 0.599 4.950 4.350 0.001 0.000 0.282 59 T C 0.006 174.673 174.700 -0.054 0.000 0.993 59 T CA -0.109 62.046 62.100 0.092 0.000 0.967 59 T CB 1.073 69.991 68.868 0.085 0.000 0.960 59 T HN 0.461 nan 8.240 nan 0.000 0.441 60 I N 2.341 122.914 120.570 0.006 0.000 2.871 60 I HA 0.311 4.482 4.170 0.001 0.000 0.284 60 I C 0.075 176.209 176.117 0.028 0.000 1.390 60 I CA -0.853 60.362 61.300 -0.142 0.000 0.958 60 I CB 0.659 38.347 38.000 -0.519 0.000 1.618 60 I HN 0.293 nan 8.210 nan 0.000 0.595 61 R N 3.102 123.602 120.500 -0.000 0.000 2.486 61 R HA 0.064 4.404 4.340 0.001 0.000 0.303 61 R C 0.574 176.864 176.300 -0.016 0.000 0.958 61 R CA 0.335 56.426 56.100 -0.014 0.000 1.077 61 R CB 0.398 30.650 30.300 -0.080 0.000 0.921 61 R HN 0.673 nan 8.270 nan 0.000 0.406 62 S N 4.879 120.584 115.700 0.007 0.000 2.584 62 S HA 0.176 4.647 4.470 0.001 0.000 0.270 62 S C -1.658 172.927 174.600 -0.026 0.000 1.346 62 S CA -1.075 57.127 58.200 0.004 0.000 1.018 62 S CB 1.180 64.393 63.200 0.021 0.000 0.899 62 S HN 0.495 nan 8.310 nan 0.000 0.542 63 P HA -0.104 nan 4.420 nan 0.000 0.215 63 P C 1.116 178.391 177.300 -0.042 0.000 1.153 63 P CA 1.340 64.416 63.100 -0.041 0.000 0.853 63 P CB -0.056 31.626 31.700 -0.031 0.000 0.788 64 E N 0.055 120.242 120.200 -0.022 0.000 2.097 64 E HA -0.197 4.154 4.350 0.001 0.000 0.196 64 E C 1.221 177.821 176.600 0.001 0.000 1.000 64 E CA 1.175 57.569 56.400 -0.011 0.000 0.804 64 E CB -0.878 28.822 29.700 -0.000 0.000 0.740 64 E HN 0.445 nan 8.360 nan 0.000 0.454 65 E N -0.565 119.631 120.200 -0.006 0.000 2.335 65 E HA 0.192 4.543 4.350 0.001 0.000 0.191 65 E C 0.410 177.032 176.600 0.036 0.000 1.077 65 E CA 0.379 56.795 56.400 0.027 0.000 1.010 65 E CB 0.441 30.101 29.700 -0.066 0.000 1.141 65 E HN 0.387 nan 8.360 nan 0.000 0.452 66 G N 0.710 109.463 108.800 -0.079 0.000 2.157 66 G HA2 -0.240 3.721 3.960 0.001 0.000 0.239 66 G HA3 -0.240 3.721 3.960 0.001 0.000 0.239 66 G C 0.546 175.343 174.900 -0.172 0.000 0.982 66 G CA -0.135 44.812 45.100 -0.254 0.000 0.650 66 G HN 0.534 nan 8.290 nan 0.000 0.527 67 G N -0.330 108.402 108.800 -0.112 0.000 3.019 67 G HA2 0.863 4.824 3.960 0.001 0.000 0.152 67 G HA3 0.863 4.824 3.960 0.001 0.000 0.152 67 G C 0.080 174.938 174.900 -0.070 0.000 1.320 67 G CA 0.089 45.139 45.100 -0.083 0.000 1.013 67 G HN 1.159 nan 8.290 nan 0.000 0.593 68 R N -0.841 119.628 120.500 -0.052 0.000 2.734 68 R HA 0.422 4.763 4.340 0.001 0.000 0.271 68 R C -1.206 175.073 176.300 -0.036 0.000 1.021 68 R CA -0.753 55.321 56.100 -0.043 0.000 0.893 68 R CB 1.193 31.470 30.300 -0.038 0.000 1.244 68 R HN 0.392 nan 8.270 nan 0.000 0.464 69 E N 1.109 121.291 120.200 -0.031 0.000 2.417 69 E HA 0.104 4.455 4.350 0.001 0.000 0.261 69 E C -0.898 175.681 176.600 -0.034 0.000 1.000 69 E CA 0.246 56.630 56.400 -0.027 0.000 0.919 69 E CB 1.144 30.831 29.700 -0.022 0.000 0.955 69 E HN 0.281 nan 8.360 nan 0.000 0.455 70 V N 6.005 125.896 119.914 -0.039 0.000 2.357 70 V HA 0.039 4.160 4.120 0.001 0.000 0.281 70 V C 0.881 176.948 176.094 -0.045 0.000 1.015 70 V CA -0.570 61.696 62.300 -0.056 0.000 0.827 70 V CB 1.357 33.122 31.823 -0.097 0.000 1.018 70 V HN 0.619 nan 8.190 nan 0.000 0.432 71 K N 3.600 123.979 120.400 -0.036 0.000 2.089 71 K HA -0.156 4.164 4.320 0.001 0.000 0.210 71 K C 1.541 178.126 176.600 -0.025 0.000 1.048 71 K CA 2.076 58.348 56.287 -0.025 0.000 0.926 71 K CB -0.054 32.432 32.500 -0.024 0.000 0.714 71 K HN 0.830 nan 8.250 nan 0.000 0.448 72 N N 0.224 118.901 118.700 -0.039 0.000 2.320 72 N HA -0.034 4.707 4.740 0.001 0.000 0.237 72 N C 0.748 176.218 175.510 -0.066 0.000 1.129 72 N CA -0.061 52.966 53.050 -0.038 0.000 0.854 72 N CB -0.090 38.375 38.487 -0.037 0.000 1.083 72 N HN 0.273 nan 8.380 nan 0.000 0.504 73 R N 0.401 120.854 120.500 -0.079 0.000 2.105 73 R HA -0.120 4.220 4.340 0.001 0.000 0.239 73 R C 1.513 177.783 176.300 -0.049 0.000 1.135 73 R CA 1.234 57.236 56.100 -0.165 0.000 0.967 73 R CB -0.389 29.841 30.300 -0.116 0.000 0.861 73 R HN 0.356 nan 8.270 nan 0.000 0.442 74 E N 1.287 121.534 120.200 0.079 0.000 2.072 74 E HA -0.259 4.091 4.350 0.001 0.000 0.191 74 E C 2.045 178.712 176.600 0.111 0.000 0.985 74 E CA 1.515 58.011 56.400 0.160 0.000 0.801 74 E CB -0.004 29.758 29.700 0.104 0.000 0.750 74 E HN 0.649 nan 8.360 nan 0.000 0.452 75 E N 0.639 120.864 120.200 0.041 0.000 2.051 75 E HA -0.219 4.131 4.350 0.001 0.000 0.192 75 E C 2.277 178.885 176.600 0.014 0.000 0.991 75 E CA 1.230 57.646 56.400 0.027 0.000 0.799 75 E CB -0.291 29.412 29.700 0.005 0.000 0.748 75 E HN 0.324 nan 8.360 nan 0.000 0.449 76 L N -0.195 120.996 121.223 -0.053 0.000 2.012 76 L HA -0.175 4.166 4.340 0.001 0.000 0.210 76 L C 2.615 179.456 176.870 -0.049 0.000 1.073 76 L CA 1.273 56.047 54.840 -0.109 0.000 0.748 76 L CB -0.587 41.321 42.059 -0.252 0.000 0.891 76 L HN 0.163 nan 8.230 nan 0.000 0.431 77 F N 0.613 120.562 119.950 -0.002 0.000 2.046 77 F HA -0.231 4.297 4.527 0.001 0.000 0.297 77 F C 2.627 178.433 175.800 0.011 0.000 1.123 77 F CA 1.555 59.558 58.000 0.005 0.000 1.199 77 F CB -0.745 38.258 39.000 0.005 0.000 0.972 77 F HN 0.086 nan 8.300 nan 0.000 0.474 78 E N -0.330 120.002 120.200 0.220 0.000 2.118 78 E HA -0.199 4.152 4.350 0.001 0.000 0.195 78 E C 2.040 178.690 176.600 0.084 0.000 0.992 78 E CA 1.496 57.970 56.400 0.122 0.000 0.804 78 E CB -0.206 29.549 29.700 0.091 0.000 0.741 78 E HN 0.515 nan 8.360 nan 0.000 0.458 79 E N -0.072 120.170 120.200 0.069 0.000 2.250 79 E HA -0.003 4.347 4.350 0.001 0.000 0.192 79 E C 1.875 178.503 176.600 0.047 0.000 0.986 79 E CA 0.468 56.896 56.400 0.047 0.000 0.849 79 E CB 0.339 30.058 29.700 0.032 0.000 0.797 79 E HN 0.289 nan 8.360 nan 0.000 0.482 80 L N 0.134 121.390 121.223 0.055 0.000 2.590 80 L HA 0.136 4.477 4.340 0.001 0.000 0.227 80 L C 2.203 179.122 176.870 0.080 0.000 1.099 80 L CA -0.039 54.833 54.840 0.054 0.000 0.872 80 L CB 0.228 42.303 42.059 0.027 0.000 1.088 80 L HN -0.040 nan 8.230 nan 0.000 0.479 81 S N 1.256 117.020 115.700 0.107 0.000 2.370 81 S HA -0.073 4.397 4.470 0.001 0.000 0.226 81 S C -0.547 174.095 174.600 0.071 0.000 1.033 81 S CA 1.629 59.899 58.200 0.116 0.000 1.011 81 S CB -0.777 62.496 63.200 0.121 0.000 0.852 81 S HN 0.346 nan 8.310 nan 0.000 0.457 82 P HA 0.024 nan 4.420 nan 0.000 0.230 82 P C 0.671 177.989 177.300 0.030 0.000 1.158 82 P CA 0.860 63.973 63.100 0.023 0.000 0.769 82 P CB -0.121 31.587 31.700 0.013 0.000 0.807 83 L N -1.665 119.593 121.223 0.058 0.000 2.640 83 L HA 0.230 4.570 4.340 0.001 0.000 0.230 83 L C 1.119 178.089 176.870 0.167 0.000 1.123 83 L CA 0.033 54.924 54.840 0.086 0.000 0.900 83 L CB 0.122 42.231 42.059 0.084 0.000 1.146 83 L HN -0.095 nan 8.230 nan 0.000 0.484 84 S N -0.751 115.032 115.700 0.138 0.000 2.503 84 S HA 0.231 4.702 4.470 0.001 0.000 0.301 84 S C 0.677 175.338 174.600 0.102 0.000 1.087 84 S CA -0.724 57.583 58.200 0.178 0.000 1.042 84 S CB 1.394 64.680 63.200 0.145 0.000 1.043 84 S HN 0.146 nan 8.310 nan 0.000 0.489 85 D N 1.809 122.270 120.400 0.101 0.000 2.117 85 D HA -0.056 4.584 4.640 0.001 0.000 0.197 85 D C -0.345 175.739 176.300 -0.361 0.000 0.987 85 D CA 1.824 55.724 54.000 -0.167 0.000 0.829 85 D CB 0.057 40.748 40.800 -0.183 0.000 0.961 85 D HN 0.560 nan 8.370 nan 0.000 0.460 86 Y N -0.729 119.636 120.300 0.108 0.000 2.512 86 Y HA 0.349 4.899 4.550 0.001 0.000 0.348 86 Y C -0.107 175.862 175.900 0.115 0.000 0.990 86 Y CA -0.814 57.347 58.100 0.101 0.000 1.033 86 Y CB 2.362 40.882 38.460 0.100 0.000 1.259 86 Y HN -0.420 nan 8.280 nan 0.000 0.461 87 T N 2.122 116.842 114.554 0.275 0.000 2.840 87 T HA 0.146 4.497 4.350 0.001 0.000 0.287 87 T C -1.457 173.360 174.700 0.194 0.000 0.991 87 T CA -0.759 61.482 62.100 0.236 0.000 0.964 87 T CB 0.814 69.800 68.868 0.198 0.000 0.954 87 T HN 0.507 nan 8.240 nan 0.000 0.438 88 D N 3.358 123.887 120.400 0.214 0.000 2.347 88 D HA 0.335 4.975 4.640 0.001 0.000 0.235 88 D C -0.852 175.503 176.300 0.091 0.000 1.149 88 D CA -0.462 53.629 54.000 0.152 0.000 0.850 88 D CB 0.595 41.498 40.800 0.171 0.000 1.061 88 D HN 0.302 nan 8.370 nan 0.000 0.487 89 I N 2.778 123.318 120.570 -0.050 0.000 2.465 89 I HA 0.266 4.437 4.170 0.001 0.000 0.291 89 I C -0.576 175.486 176.117 -0.092 0.000 1.014 89 I CA -0.736 60.437 61.300 -0.211 0.000 1.093 89 I CB 1.685 39.432 38.000 -0.421 0.000 1.267 89 I HN 0.152 nan 8.210 nan 0.000 0.431 90 E N 5.347 125.513 120.200 -0.056 0.000 2.384 90 E HA 0.054 4.405 4.350 0.001 0.000 0.266 90 E C 0.766 177.333 176.600 -0.056 0.000 1.012 90 E CA -0.004 56.391 56.400 -0.009 0.000 0.901 90 E CB 0.606 30.317 29.700 0.017 0.000 0.967 90 E HN 0.638 nan 8.360 nan 0.000 0.435 91 L N 3.271 124.479 121.223 -0.024 0.000 2.079 91 L HA -0.228 4.113 4.340 0.001 0.000 0.210 91 L C 1.770 178.598 176.870 -0.071 0.000 1.081 91 L CA 2.313 57.116 54.840 -0.062 0.000 0.752 91 L CB -0.729 41.335 42.059 0.007 0.000 0.896 91 L HN 0.657 nan 8.230 nan 0.000 0.433 92 S N -2.443 113.249 115.700 -0.012 0.000 2.474 92 S HA -0.040 4.431 4.470 0.001 0.000 0.235 92 S C 1.334 175.910 174.600 -0.040 0.000 0.997 92 S CA 0.797 58.992 58.200 -0.008 0.000 0.949 92 S CB -0.761 62.453 63.200 0.023 0.000 0.766 92 S HN 0.429 nan 8.310 nan 0.000 0.517 93 S N 2.644 118.301 115.700 -0.071 0.000 3.983 93 S HA 0.304 4.775 4.470 0.001 0.000 0.194 93 S C 1.154 175.674 174.600 -0.133 0.000 1.464 93 S CA -0.704 57.447 58.200 -0.081 0.000 1.021 93 S CB -0.012 63.135 63.200 -0.088 0.000 1.424 93 S HN 0.354 nan 8.310 nan 0.000 0.473 94 R N 1.259 121.684 120.500 -0.126 0.000 2.117 94 R HA -0.124 4.217 4.340 0.001 0.000 0.243 94 R C 2.311 178.536 176.300 -0.124 0.000 1.143 94 R CA 1.470 57.469 56.100 -0.167 0.000 0.968 94 R CB -1.173 29.076 30.300 -0.084 0.000 0.863 94 R HN 0.582 nan 8.270 nan 0.000 0.444 95 G N 0.532 109.292 108.800 -0.066 0.000 2.443 95 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 95 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 95 G C 1.497 176.373 174.900 -0.041 0.000 1.131 95 G CA 0.191 45.271 45.100 -0.033 0.000 0.775 95 G HN 0.229 nan 8.290 nan 0.000 0.547 96 L N -0.182 120.993 121.223 -0.080 0.000 2.416 96 L HA 0.266 4.607 4.340 0.001 0.000 0.216 96 L C 2.599 179.402 176.870 -0.113 0.000 1.098 96 L CA -0.176 54.609 54.840 -0.091 0.000 0.840 96 L CB -0.130 41.843 42.059 -0.143 0.000 0.981 96 L HN 0.140 nan 8.230 nan 0.000 0.462 97 L N -0.614 120.507 121.223 -0.169 0.000 1.990 97 L HA -0.250 4.091 4.340 0.001 0.000 0.213 97 L C 2.529 179.407 176.870 0.014 0.000 1.072 97 L CA 1.308 56.039 54.840 -0.182 0.000 0.755 97 L CB -0.757 40.981 42.059 -0.535 0.000 0.889 97 L HN 0.084 nan 8.230 nan 0.000 0.432 98 V N -0.333 119.621 119.914 0.067 0.000 2.307 98 V HA -0.281 3.839 4.120 0.001 0.000 0.245 98 V C 2.535 178.721 176.094 0.154 0.000 1.045 98 V CA 1.812 64.214 62.300 0.169 0.000 1.024 98 V CB -0.484 31.429 31.823 0.151 0.000 0.651 98 V HN 0.358 nan 8.190 nan 0.000 0.449 99 K N -0.346 120.102 120.400 0.081 0.000 2.009 99 K HA -0.186 4.134 4.320 0.001 0.000 0.210 99 K C 1.946 178.581 176.600 0.058 0.000 1.049 99 K CA 1.552 57.876 56.287 0.062 0.000 0.929 99 K CB -0.355 32.167 32.500 0.036 0.000 0.714 99 K HN 0.191 nan 8.250 nan 0.000 0.440 100 L N 0.018 121.262 121.223 0.035 0.000 2.191 100 L HA -0.148 4.193 4.340 0.001 0.000 0.212 100 L C 2.071 178.977 176.870 0.061 0.000 1.103 100 L CA 1.502 56.354 54.840 0.019 0.000 0.769 100 L CB -0.844 41.176 42.059 -0.065 0.000 0.908 100 L HN 0.280 nan 8.230 nan 0.000 0.438 101 Y N 0.501 120.809 120.300 0.015 0.000 2.163 101 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 101 Y C 2.421 178.344 175.900 0.038 0.000 1.136 101 Y CA 1.570 59.694 58.100 0.041 0.000 1.147 101 Y CB -0.208 38.295 38.460 0.073 0.000 0.987 101 Y HN 0.246 nan 8.280 nan 0.000 0.509 102 N N 0.756 119.452 118.700 -0.006 0.000 2.104 102 N HA -0.206 4.535 4.740 0.001 0.000 0.190 102 N C 2.004 177.439 175.510 -0.126 0.000 1.024 102 N CA 2.075 55.072 53.050 -0.089 0.000 0.853 102 N CB -0.491 38.022 38.487 0.044 0.000 1.008 102 N HN 0.460 nan 8.380 nan 0.000 0.424 103 I N 0.941 121.474 120.570 -0.062 0.000 2.179 103 I HA -0.239 3.932 4.170 0.001 0.000 0.242 103 I C 2.392 178.466 176.117 -0.072 0.000 1.088 103 I CA 1.503 62.777 61.300 -0.044 0.000 1.357 103 I CB -0.623 37.377 38.000 0.001 0.000 1.051 103 I HN 0.277 nan 8.210 nan 0.000 0.409 104 T N -1.252 113.246 114.554 -0.093 0.000 2.857 104 T HA -0.197 4.153 4.350 0.001 0.000 0.266 104 T C 1.895 176.502 174.700 -0.156 0.000 1.048 104 T CA 1.057 63.103 62.100 -0.091 0.000 1.139 104 T CB -0.284 68.554 68.868 -0.050 0.000 0.874 104 T HN 0.256 nan 8.240 nan 0.000 0.455 105 K N 1.276 121.494 120.400 -0.303 0.000 2.009 105 K HA -0.183 4.138 4.320 0.001 0.000 0.210 105 K C 2.525 179.019 176.600 -0.177 0.000 1.049 105 K CA 1.732 57.822 56.287 -0.329 0.000 0.929 105 K CB -0.265 31.860 32.500 -0.625 0.000 0.714 105 K HN 0.554 nan 8.250 nan 0.000 0.440 106 E N -0.271 119.840 120.200 -0.149 0.000 2.160 106 E HA -0.178 4.173 4.350 0.001 0.000 0.195 106 E C 1.266 177.827 176.600 -0.064 0.000 0.991 106 E CA 1.085 57.435 56.400 -0.083 0.000 0.810 106 E CB -0.049 29.615 29.700 -0.060 0.000 0.742 106 E HN 0.442 nan 8.360 nan 0.000 0.466 107 A N -0.072 122.708 122.820 -0.067 0.000 2.251 107 A HA 0.278 4.599 4.320 0.001 0.000 0.209 107 A C 1.532 179.082 177.584 -0.056 0.000 1.187 107 A CA 0.795 52.802 52.037 -0.050 0.000 0.823 107 A CB -0.162 18.815 19.000 -0.037 0.000 0.846 107 A HN 0.409 nan 8.150 nan 0.000 0.486 108 G N -0.407 108.353 108.800 -0.067 0.000 2.176 108 G HA2 -0.222 3.739 3.960 0.001 0.000 0.252 108 G HA3 -0.222 3.739 3.960 0.001 0.000 0.252 108 G C 0.069 174.925 174.900 -0.073 0.000 1.024 108 G CA 0.631 45.693 45.100 -0.063 0.000 0.755 108 G HN 0.405 nan 8.290 nan 0.000 0.507 109 K N -0.485 119.869 120.400 -0.077 0.000 2.280 109 K HA 0.686 5.007 4.320 0.001 0.000 0.234 109 K C 0.355 176.917 176.600 -0.063 0.000 1.028 109 K CA -0.644 55.591 56.287 -0.087 0.000 0.882 109 K CB 1.288 33.752 32.500 -0.060 0.000 1.194 109 K HN 0.246 nan 8.250 nan 0.000 0.458 110 K N 0.593 120.952 120.400 -0.070 0.000 2.259 110 K HA 0.457 4.778 4.320 0.001 0.000 0.249 110 K C -0.848 175.850 176.600 0.163 0.000 0.942 110 K CA -0.947 55.374 56.287 0.057 0.000 0.816 110 K CB 1.477 34.035 32.500 0.096 0.000 1.155 110 K HN 0.140 nan 8.250 nan 0.000 0.428 111 L N 3.303 124.639 121.223 0.188 0.000 2.317 111 L HA 0.495 4.835 4.340 0.001 0.000 0.281 111 L C -1.083 175.894 176.870 0.179 0.000 1.024 111 L CA -0.327 54.619 54.840 0.175 0.000 0.810 111 L CB 1.203 43.364 42.059 0.170 0.000 1.240 111 L HN 0.542 nan 8.230 nan 0.000 0.427 112 I N 5.823 126.481 120.570 0.145 0.000 2.389 112 I HA 0.377 4.548 4.170 0.001 0.000 0.288 112 I C -0.659 175.487 176.117 0.048 0.000 0.999 112 I CA -0.345 61.014 61.300 0.098 0.000 1.129 112 I CB 1.384 39.445 38.000 0.101 0.000 1.288 112 I HN 0.427 nan 8.210 nan 0.000 0.444 113 I N 6.253 126.831 120.570 0.013 0.000 2.330 113 I HA 0.243 4.413 4.170 0.001 0.000 0.286 113 I C 0.271 176.376 176.117 -0.020 0.000 1.025 113 I CA -0.191 61.100 61.300 -0.016 0.000 1.197 113 I CB 1.228 39.215 38.000 -0.022 0.000 1.358 113 I HN 0.557 nan 8.210 nan 0.000 0.467 114 S N 5.784 121.488 115.700 0.006 0.000 2.638 114 S HA 0.632 5.102 4.470 0.001 0.000 0.298 114 S C -0.982 173.656 174.600 0.062 0.000 1.111 114 S CA -0.667 57.537 58.200 0.007 0.000 1.027 114 S CB 2.099 65.323 63.200 0.041 0.000 1.064 114 S HN 0.518 nan 8.310 nan 0.000 0.525 115 Y N 0.724 120.921 120.300 -0.173 0.000 2.386 115 Y HA 0.560 5.110 4.550 0.001 0.000 0.334 115 Y C -1.421 174.283 175.900 -0.326 0.000 1.002 115 Y CA -0.589 57.421 58.100 -0.150 0.000 1.068 115 Y CB 1.296 39.657 38.460 -0.166 0.000 1.203 115 Y HN 0.941 nan 8.280 nan 0.000 0.443 116 H N 3.836 122.432 119.070 -0.791 0.000 2.524 116 H HA 0.494 5.051 4.556 0.001 0.000 0.353 116 H C -0.971 173.779 175.328 -0.963 0.000 1.136 116 H CA -0.976 54.609 56.048 -0.773 0.000 1.193 116 H CB 1.608 31.021 29.762 -0.582 0.000 1.558 116 H HN 0.548 nan 8.280 nan 0.000 0.515 117 N N 2.859 121.146 118.700 -0.688 0.000 2.571 117 N HA 0.059 4.800 4.740 0.001 0.000 0.286 117 N C -0.937 174.356 175.510 -0.363 0.000 1.138 117 N CA -0.267 52.538 53.050 -0.409 0.000 0.859 117 N CB 0.481 38.849 38.487 -0.197 0.000 1.414 117 N HN 0.452 nan 8.380 nan 0.000 0.529 118 F N 1.304 121.216 119.950 -0.064 0.000 2.797 118 F HA 0.250 4.777 4.527 0.001 0.000 0.302 118 F C 1.699 177.484 175.800 -0.026 0.000 1.130 118 F CA 0.313 58.291 58.000 -0.037 0.000 1.387 118 F CB 0.570 39.548 39.000 -0.037 0.000 1.107 118 F HN 0.454 nan 8.300 nan 0.000 0.577 119 E N -0.115 120.143 120.200 0.096 0.000 2.290 119 E HA 0.214 4.565 4.350 0.001 0.000 0.199 119 E C -0.185 176.431 176.600 0.027 0.000 0.912 119 E CA 0.394 56.833 56.400 0.064 0.000 0.924 119 E CB 0.548 30.280 29.700 0.054 0.000 0.901 119 E HN 0.221 nan 8.360 nan 0.000 0.487 120 L N -3.329 117.896 121.223 0.004 0.000 2.999 120 L HA 0.440 4.781 4.340 0.001 0.000 0.274 120 L C -0.847 176.008 176.870 -0.025 0.000 1.044 120 L CA -1.022 53.812 54.840 -0.011 0.000 0.943 120 L CB 1.295 43.350 42.059 -0.005 0.000 1.522 120 L HN -0.369 nan 8.230 nan 0.000 0.400 121 T N 2.425 116.956 114.554 -0.037 0.000 2.727 121 T HA 0.529 4.879 4.350 0.001 0.000 0.298 121 T C -2.427 172.244 174.700 -0.048 0.000 0.942 121 T CA -0.686 61.386 62.100 -0.048 0.000 0.997 121 T CB 0.533 69.362 68.868 -0.065 0.000 0.917 121 T HN 0.592 nan 8.240 nan 0.000 0.487 122 P HA 0.173 nan 4.420 nan 0.000 0.271 122 P C -2.511 174.713 177.300 -0.127 0.000 1.233 122 P CA -1.308 61.736 63.100 -0.094 0.000 0.789 122 P CB -0.294 31.318 31.700 -0.146 0.000 0.951 123 P HA -0.041 nan 4.420 nan 0.000 0.269 123 P C 0.685 177.910 177.300 -0.126 0.000 1.217 123 P CA 0.053 63.113 63.100 -0.067 0.000 0.783 123 P CB 0.354 32.081 31.700 0.044 0.000 0.898 124 N N 0.852 119.538 118.700 -0.023 0.000 2.137 124 N HA -0.157 4.583 4.740 0.001 0.000 0.190 124 N C 1.732 177.244 175.510 0.004 0.000 1.017 124 N CA 1.429 54.470 53.050 -0.015 0.000 0.859 124 N CB -0.751 37.758 38.487 0.036 0.000 1.002 124 N HN 0.688 nan 8.380 nan 0.000 0.428 125 W N 1.139 122.411 121.300 -0.047 0.000 2.402 125 W HA -0.003 4.657 4.660 0.001 0.000 0.286 125 W C 1.097 177.572 176.519 -0.075 0.000 1.221 125 W CA 0.346 57.661 57.345 -0.049 0.000 1.257 125 W CB -0.611 28.827 29.460 -0.038 0.000 1.120 125 W HN -0.087 nan 8.180 nan 0.000 0.551 126 I N 1.634 121.600 120.570 -1.006 0.000 2.233 126 I HA -0.259 3.912 4.170 0.001 0.000 0.243 126 I C 2.643 178.400 176.117 -0.601 0.000 1.093 126 I CA 1.208 61.854 61.300 -1.089 0.000 1.380 126 I CB -1.208 36.190 38.000 -1.003 0.000 1.067 126 I HN -0.030 nan 8.210 nan 0.000 0.413 127 I N 0.688 121.013 120.570 -0.409 0.000 2.151 127 I HA -0.333 3.838 4.170 0.001 0.000 0.243 127 I C 2.832 178.829 176.117 -0.199 0.000 1.080 127 I CA 1.518 62.650 61.300 -0.281 0.000 1.339 127 I CB -0.425 37.472 38.000 -0.172 0.000 1.039 127 I HN 0.204 nan 8.210 nan 0.000 0.409 128 R N 0.171 120.598 120.500 -0.122 0.000 2.075 128 R HA -0.199 4.141 4.340 0.001 0.000 0.232 128 R C 2.276 178.553 176.300 -0.039 0.000 1.126 128 R CA 1.425 57.503 56.100 -0.036 0.000 0.963 128 R CB -0.328 29.991 30.300 0.033 0.000 0.858 128 R HN 0.252 nan 8.270 nan 0.000 0.435 129 E N 0.828 120.985 120.200 -0.073 0.000 2.038 129 E HA -0.150 4.200 4.350 0.001 0.000 0.195 129 E C 1.900 178.433 176.600 -0.110 0.000 1.000 129 E CA 1.318 57.689 56.400 -0.049 0.000 0.803 129 E CB -0.251 29.400 29.700 -0.081 0.000 0.750 129 E HN 0.017 nan 8.360 nan 0.000 0.448 130 V N 0.636 120.405 119.914 -0.242 0.000 2.332 130 V HA -0.280 3.841 4.120 0.001 0.000 0.248 130 V C 2.470 178.465 176.094 -0.165 0.000 1.055 130 V CA 1.875 64.028 62.300 -0.246 0.000 1.038 130 V CB -0.490 31.079 31.823 -0.423 0.000 0.651 130 V HN 0.297 nan 8.190 nan 0.000 0.450 131 L N -0.904 120.229 121.223 -0.149 0.000 2.027 131 L HA -0.162 4.179 4.340 0.001 0.000 0.206 131 L C 2.766 179.594 176.870 -0.071 0.000 1.074 131 L CA 1.668 56.414 54.840 -0.158 0.000 0.745 131 L CB -0.639 41.398 42.059 -0.037 0.000 0.898 131 L HN 0.208 nan 8.230 nan 0.000 0.433 132 R N 0.128 120.662 120.500 0.057 0.000 2.080 132 R HA -0.184 4.157 4.340 0.001 0.000 0.236 132 R C 2.230 178.580 176.300 0.084 0.000 1.137 132 R CA 1.729 57.908 56.100 0.131 0.000 0.943 132 R CB -0.404 29.945 30.300 0.082 0.000 0.846 132 R HN 0.456 nan 8.270 nan 0.000 0.431 133 E N -0.358 119.869 120.200 0.044 0.000 2.085 133 E HA -0.156 4.195 4.350 0.001 0.000 0.194 133 E C 2.130 178.817 176.600 0.145 0.000 0.994 133 E CA 1.167 57.625 56.400 0.096 0.000 0.801 133 E CB -0.250 29.532 29.700 0.137 0.000 0.743 133 E HN 0.512 nan 8.360 nan 0.000 0.453 134 G N 0.618 109.424 108.800 0.011 0.000 2.446 134 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 134 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 134 G C 1.165 176.044 174.900 -0.036 0.000 1.168 134 G CA 0.846 45.916 45.100 -0.050 0.000 0.771 134 G HN 0.190 nan 8.290 nan 0.000 0.551 135 Y N 1.522 121.839 120.300 0.030 0.000 2.181 135 Y HA -0.119 4.432 4.550 0.002 0.000 0.288 135 Y C 2.990 178.856 175.900 -0.056 0.000 1.146 135 Y CA 1.533 59.632 58.100 -0.002 0.000 1.164 135 Y CB -0.455 37.997 38.460 -0.012 0.000 0.982 135 Y HN 0.327 nan 8.280 nan 0.000 0.515 136 R N -1.321 119.211 120.500 0.054 0.000 2.152 136 R HA -0.173 4.168 4.340 0.001 0.000 0.232 136 R C 1.051 177.171 176.300 -0.299 0.000 1.117 136 R CA 1.710 57.722 56.100 -0.147 0.000 0.981 136 R CB -1.146 29.009 30.300 -0.240 0.000 0.870 136 R HN 0.250 nan 8.270 nan 0.000 0.451 137 Y N 0.889 121.133 120.300 -0.094 0.000 2.471 137 Y HA 0.279 4.829 4.550 0.001 0.000 0.286 137 Y C 1.406 177.137 175.900 -0.282 0.000 1.188 137 Y CA 0.451 58.452 58.100 -0.164 0.000 1.286 137 Y CB 0.503 38.913 38.460 -0.084 0.000 1.072 137 Y HN 0.444 nan 8.280 nan 0.000 0.517 138 G N -0.317 108.400 108.800 -0.139 0.000 2.143 138 G HA2 -0.192 3.769 3.960 0.001 0.000 0.248 138 G HA3 -0.192 3.769 3.960 0.001 0.000 0.248 138 G C 0.547 175.560 174.900 0.188 0.000 0.991 138 G CA 0.063 45.087 45.100 -0.126 0.000 0.689 138 G HN 0.747 nan 8.290 nan 0.000 0.522 139 G N -1.209 107.686 108.800 0.159 0.000 2.932 139 G HA2 0.691 4.652 3.960 0.001 0.000 0.283 139 G HA3 0.691 4.652 3.960 0.001 0.000 0.283 139 G C -0.222 174.739 174.900 0.103 0.000 1.336 139 G CA -1.159 44.038 45.100 0.162 0.000 1.056 139 G HN 0.569 nan 8.290 nan 0.000 0.522 140 I N 2.794 123.418 120.570 0.090 0.000 2.301 140 I HA 0.221 4.392 4.170 0.001 0.000 0.292 140 I C -1.857 174.214 176.117 -0.077 0.000 1.046 140 I CA -1.702 59.621 61.300 0.038 0.000 1.282 140 I CB 1.645 39.702 38.000 0.095 0.000 1.409 140 I HN 0.172 nan 8.210 nan 0.000 0.484 141 P HA 0.066 nan 4.420 nan 0.000 0.271 141 P C -0.965 176.247 177.300 -0.147 0.000 1.216 141 P CA -0.294 62.650 63.100 -0.261 0.000 0.771 141 P CB 1.085 32.480 31.700 -0.507 0.000 0.864 142 K N 3.877 124.215 120.400 -0.104 0.000 2.426 142 K HA 0.524 4.845 4.320 0.001 0.000 0.254 142 K C -1.167 175.359 176.600 -0.123 0.000 0.936 142 K CA -0.766 55.468 56.287 -0.089 0.000 0.801 142 K CB 1.064 33.525 32.500 -0.065 0.000 1.139 142 K HN 0.420 nan 8.250 nan 0.000 0.424 143 I N 3.353 123.847 120.570 -0.127 0.000 2.410 143 I HA 0.386 4.557 4.170 0.001 0.000 0.286 143 I C -0.781 175.219 176.117 -0.195 0.000 1.009 143 I CA -0.823 60.405 61.300 -0.120 0.000 1.111 143 I CB 1.975 39.923 38.000 -0.087 0.000 1.262 143 I HN 0.685 nan 8.210 nan 0.000 0.443 144 A N 7.269 129.884 122.820 -0.342 0.000 2.363 144 A HA 0.773 5.094 4.320 0.001 0.000 0.296 144 A C -0.704 176.659 177.584 -0.369 0.000 1.237 144 A CA -0.504 51.303 52.037 -0.383 0.000 0.773 144 A CB 1.024 19.678 19.000 -0.578 0.000 1.153 144 A HN 0.546 nan 8.150 nan 0.000 0.473 145 V N -0.226 119.551 119.914 -0.229 0.000 2.925 145 V HA 0.759 4.880 4.120 0.001 0.000 0.311 145 V C -0.444 175.567 176.094 -0.139 0.000 1.104 145 V CA -1.278 60.905 62.300 -0.195 0.000 0.954 145 V CB 1.669 33.443 31.823 -0.082 0.000 1.022 145 V HN 0.791 nan 8.190 nan 0.000 0.427 146 K N 3.286 123.614 120.400 -0.121 0.000 2.412 146 K HA 0.623 4.943 4.320 0.001 0.000 0.284 146 K C 0.070 176.651 176.600 -0.031 0.000 1.046 146 K CA 0.852 57.110 56.287 -0.047 0.000 0.999 146 K CB 0.467 32.965 32.500 -0.003 0.000 0.941 146 K HN 1.332 nan 8.250 nan 0.000 0.474 147 A N 4.657 127.470 122.820 -0.011 0.000 2.301 147 A HA 0.293 4.614 4.320 0.001 0.000 0.298 147 A C -0.224 177.352 177.584 -0.013 0.000 1.185 147 A CA -0.617 51.402 52.037 -0.030 0.000 0.830 147 A CB 0.240 19.232 19.000 -0.012 0.000 1.112 147 A HN 0.995 nan 8.150 nan 0.000 0.508 148 N N 0.153 118.788 118.700 -0.108 0.000 2.214 148 N HA 0.193 4.934 4.740 0.001 0.000 0.214 148 N C -0.487 174.731 175.510 -0.487 0.000 1.132 148 N CA 0.513 53.492 53.050 -0.117 0.000 0.856 148 N CB 0.447 38.891 38.487 -0.072 0.000 1.020 148 N HN 0.771 nan 8.380 nan 0.000 0.509 149 S N -2.102 113.100 115.700 -0.831 0.000 2.645 149 S HA 0.147 4.618 4.470 0.001 0.000 0.268 149 S C -0.394 173.693 174.600 -0.855 0.000 1.110 149 S CA -0.774 56.633 58.200 -1.321 0.000 0.823 149 S CB 0.189 63.028 63.200 -0.601 0.000 1.091 149 S HN -0.048 nan 8.310 nan 0.000 0.466 150 Y N 0.845 120.843 120.300 -0.503 0.000 2.352 150 Y HA 0.069 4.620 4.550 0.001 0.000 0.292 150 Y C 2.607 178.427 175.900 -0.134 0.000 1.136 150 Y CA 1.573 59.581 58.100 -0.152 0.000 1.227 150 Y CB -0.437 38.007 38.460 -0.027 0.000 0.991 150 Y HN 0.954 nan 8.280 nan 0.000 0.545 151 E N 0.550 120.732 120.200 -0.030 0.000 2.110 151 E HA -0.180 4.170 4.350 0.001 0.000 0.193 151 E C 1.490 178.051 176.600 -0.066 0.000 0.988 151 E CA 1.688 58.065 56.400 -0.038 0.000 0.804 151 E CB -0.247 29.420 29.700 -0.055 0.000 0.745 151 E HN 0.275 nan 8.360 nan 0.000 0.458 152 D N -0.464 119.870 120.400 -0.110 0.000 2.144 152 D HA -0.119 4.521 4.640 0.001 0.000 0.199 152 D C 1.931 178.182 176.300 -0.082 0.000 0.984 152 D CA 1.277 55.217 54.000 -0.100 0.000 0.834 152 D CB -0.053 40.674 40.800 -0.121 0.000 0.955 152 D HN 0.163 nan 8.370 nan 0.000 0.465 153 V N 1.365 121.244 119.914 -0.059 0.000 2.270 153 V HA -0.214 3.907 4.120 0.001 0.000 0.245 153 V C 2.577 178.605 176.094 -0.110 0.000 1.043 153 V CA 1.798 64.065 62.300 -0.054 0.000 1.014 153 V CB -0.919 30.922 31.823 0.029 0.000 0.645 153 V HN 0.169 nan 8.190 nan 0.000 0.447 154 A N 0.071 122.845 122.820 -0.078 0.000 1.908 154 A HA -0.282 4.039 4.320 0.001 0.000 0.218 154 A C 2.403 179.919 177.584 -0.113 0.000 1.181 154 A CA 2.274 54.249 52.037 -0.103 0.000 0.627 154 A CB -0.589 18.389 19.000 -0.036 0.000 0.818 154 A HN 0.502 nan 8.150 nan 0.000 0.445 155 R N -0.869 119.581 120.500 -0.083 0.000 2.073 155 R HA -0.122 4.218 4.340 0.001 0.000 0.234 155 R C 2.101 178.346 176.300 -0.092 0.000 1.134 155 R CA 1.683 57.741 56.100 -0.070 0.000 0.952 155 R CB -0.461 29.805 30.300 -0.057 0.000 0.850 155 R HN 0.444 nan 8.270 nan 0.000 0.433 156 L N 1.063 122.219 121.223 -0.112 0.000 1.989 156 L HA -0.166 4.175 4.340 0.001 0.000 0.211 156 L C 2.012 178.790 176.870 -0.153 0.000 1.071 156 L CA 1.760 56.528 54.840 -0.120 0.000 0.749 156 L CB -0.500 41.488 42.059 -0.118 0.000 0.890 156 L HN 0.266 nan 8.230 nan 0.000 0.431 157 L N -1.401 119.663 121.223 -0.265 0.000 2.012 157 L HA -0.298 4.043 4.340 0.001 0.000 0.210 157 L C 2.597 179.324 176.870 -0.238 0.000 1.073 157 L CA 1.656 56.222 54.840 -0.456 0.000 0.748 157 L CB -0.898 40.490 42.059 -1.118 0.000 0.891 157 L HN 0.417 nan 8.230 nan 0.000 0.431 158 C N -0.463 118.751 119.300 -0.143 0.000 2.466 158 C HA -0.071 4.390 4.460 0.001 0.000 0.278 158 C C 2.709 177.720 174.990 0.034 0.000 1.288 158 C CA -0.089 58.949 59.018 0.034 0.000 1.722 158 C CB -0.516 27.249 27.740 0.040 0.000 2.017 158 C HN 0.412 nan 8.230 nan 0.000 0.488 159 I N 2.513 123.079 120.570 -0.007 0.000 2.361 159 I HA -0.126 4.045 4.170 0.001 0.000 0.251 159 I C 2.677 178.800 176.117 0.011 0.000 1.133 159 I CA 2.041 63.341 61.300 0.001 0.000 1.413 159 I CB -1.512 36.475 38.000 -0.021 0.000 1.073 159 I HN 0.458 nan 8.210 nan 0.000 0.424 160 S N 0.988 116.690 115.700 0.004 0.000 2.442 160 S HA -0.158 4.313 4.470 0.001 0.000 0.236 160 S C 2.024 176.664 174.600 0.066 0.000 1.007 160 S CA 0.640 58.854 58.200 0.024 0.000 0.965 160 S CB -0.471 62.736 63.200 0.010 0.000 0.773 160 S HN 0.434 nan 8.310 nan 0.000 0.504 161 R N 1.086 121.635 120.500 0.082 0.000 2.189 161 R HA 0.038 4.379 4.340 0.001 0.000 0.223 161 R C 2.427 178.760 176.300 0.055 0.000 1.092 161 R CA 1.321 57.472 56.100 0.085 0.000 0.989 161 R CB -0.304 30.059 30.300 0.105 0.000 0.876 161 R HN 0.655 nan 8.270 nan 0.000 0.457 162 Q N 0.049 119.878 119.800 0.048 0.000 2.436 162 Q HA -0.012 4.329 4.340 0.001 0.000 0.209 162 Q C 0.047 176.070 176.000 0.039 0.000 0.965 162 Q CA 0.612 56.437 55.803 0.036 0.000 0.910 162 Q CB 0.518 29.276 28.738 0.033 0.000 0.980 162 Q HN 0.088 nan 8.270 nan 0.000 0.491 163 V N 1.850 121.802 119.914 0.063 0.000 2.260 163 V HA 0.118 4.239 4.120 0.001 0.000 0.263 163 V C -0.228 175.924 176.094 0.097 0.000 1.036 163 V CA -0.535 61.819 62.300 0.091 0.000 0.874 163 V CB 0.708 32.626 31.823 0.159 0.000 1.116 163 V HN 0.177 nan 8.190 nan 0.000 0.454 164 E N 2.263 122.466 120.200 0.006 0.000 2.568 164 E HA 0.374 4.725 4.350 0.001 0.000 0.262 164 E C 0.638 177.168 176.600 -0.117 0.000 0.961 164 E CA 1.277 57.658 56.400 -0.031 0.000 0.945 164 E CB 0.570 30.235 29.700 -0.059 0.000 0.924 164 E HN 0.883 nan 8.360 nan 0.000 0.467 165 G N 3.073 111.857 108.800 -0.026 0.000 2.359 165 G HA2 -0.111 3.850 3.960 0.001 0.000 0.314 165 G HA3 -0.111 3.850 3.960 0.001 0.000 0.314 165 G C -1.171 173.833 174.900 0.173 0.000 1.364 165 G CA -0.706 44.382 45.100 -0.022 0.000 0.978 165 G HN 0.605 nan 8.290 nan 0.000 0.615 166 E N 0.330 120.649 120.200 0.199 0.000 2.384 166 E HA 0.491 4.841 4.350 0.001 0.000 0.266 166 E C 0.481 177.219 176.600 0.231 0.000 1.012 166 E CA 0.344 56.857 56.400 0.187 0.000 0.901 166 E CB 0.321 30.123 29.700 0.170 0.000 0.967 166 E HN 0.677 nan 8.360 nan 0.000 0.435 167 K N 2.480 122.956 120.400 0.127 0.000 2.614 167 K HA 0.483 4.804 4.320 0.001 0.000 0.293 167 K C -1.225 175.401 176.600 0.044 0.000 1.045 167 K CA -0.871 55.451 56.287 0.058 0.000 0.880 167 K CB 0.811 33.338 32.500 0.045 0.000 1.552 167 K HN 0.334 nan 8.250 nan 0.000 0.404 168 I N 1.778 122.358 120.570 0.017 0.000 2.468 168 I HA 0.336 4.507 4.170 0.001 0.000 0.285 168 I C -1.222 174.904 176.117 0.015 0.000 1.039 168 I CA -0.817 60.509 61.300 0.043 0.000 1.074 168 I CB 1.620 39.662 38.000 0.070 0.000 1.228 168 I HN 0.338 nan 8.210 nan 0.000 0.436 169 L N 7.027 128.268 121.223 0.030 0.000 2.333 169 L HA 0.620 4.961 4.340 0.001 0.000 0.280 169 L C -0.865 176.003 176.870 -0.003 0.000 1.004 169 L CA -0.672 54.162 54.840 -0.010 0.000 0.820 169 L CB 1.955 44.004 42.059 -0.017 0.000 1.247 169 L HN 0.386 nan 8.230 nan 0.000 0.416 170 I N 1.947 122.488 120.570 -0.049 0.000 2.512 170 I HA 0.256 4.427 4.170 0.001 0.000 0.287 170 I C -0.348 175.725 176.117 -0.075 0.000 1.069 170 I CA -0.280 60.993 61.300 -0.046 0.000 1.056 170 I CB 1.986 39.941 38.000 -0.075 0.000 1.229 170 I HN 0.475 nan 8.210 nan 0.000 0.429 171 S N 7.248 122.921 115.700 -0.045 0.000 2.410 171 S HA 0.558 5.029 4.470 0.001 0.000 0.304 171 S C 0.294 174.880 174.600 -0.023 0.000 1.095 171 S CA -0.578 57.596 58.200 -0.044 0.000 1.089 171 S CB 0.751 63.936 63.200 -0.026 0.000 0.968 171 S HN 0.437 nan 8.310 nan 0.000 0.480 172 M N 2.435 122.009 119.600 -0.043 0.000 2.202 172 M HA 0.527 5.007 4.480 0.001 0.000 0.316 172 M C 0.970 177.281 176.300 0.019 0.000 1.138 172 M CA 0.232 55.523 55.300 -0.014 0.000 1.151 172 M CB 0.405 32.984 32.600 -0.035 0.000 1.422 172 M HN 0.864 nan 8.290 nan 0.000 0.471 173 G N 0.980 109.798 108.800 0.030 0.000 2.707 173 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 173 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 173 G C -0.217 174.684 174.900 0.002 0.000 1.315 173 G CA -0.457 44.657 45.100 0.024 0.000 0.832 173 G HN 0.766 nan 8.290 nan 0.000 0.573 174 D N -0.663 119.702 120.400 -0.059 0.000 2.149 174 D HA -0.109 4.532 4.640 0.001 0.000 0.198 174 D C 2.100 178.347 176.300 -0.089 0.000 0.990 174 D CA 1.916 55.849 54.000 -0.112 0.000 0.839 174 D CB -0.056 40.614 40.800 -0.218 0.000 0.948 174 D HN 0.459 nan 8.370 nan 0.000 0.460 175 Y N 0.695 120.930 120.300 -0.109 0.000 2.224 175 Y HA -0.043 4.508 4.550 0.001 0.000 0.289 175 Y C 2.545 178.445 175.900 -0.001 0.000 1.146 175 Y CA 1.329 59.310 58.100 -0.198 0.000 1.182 175 Y CB -0.479 37.767 38.460 -0.356 0.000 0.983 175 Y HN -0.014 nan 8.280 nan 0.000 0.524 176 G N -1.203 107.685 108.800 0.146 0.000 2.985 176 G HA2 -0.084 3.876 3.960 0.001 0.000 0.209 176 G HA3 -0.084 3.876 3.960 0.001 0.000 0.209 176 G C 1.568 176.516 174.900 0.081 0.000 1.165 176 G CA 0.009 45.169 45.100 0.101 0.000 0.776 176 G HN 0.277 nan 8.290 nan 0.000 0.541 177 K N 0.144 120.594 120.400 0.083 0.000 2.074 177 K HA -0.171 4.150 4.320 0.001 0.000 0.209 177 K C 2.190 178.825 176.600 0.057 0.000 1.048 177 K CA 1.359 57.681 56.287 0.058 0.000 0.926 177 K CB -0.189 32.337 32.500 0.044 0.000 0.713 177 K HN 0.264 nan 8.250 nan 0.000 0.444 178 I N 1.139 121.752 120.570 0.072 0.000 2.423 178 I HA -0.259 3.912 4.170 0.001 0.000 0.254 178 I C 1.965 178.103 176.117 0.035 0.000 1.151 178 I CA 1.763 63.086 61.300 0.038 0.000 1.421 178 I CB -0.409 37.611 38.000 0.034 0.000 1.079 178 I HN 0.320 nan 8.210 nan 0.000 0.431 179 S N 0.532 116.256 115.700 0.040 0.000 2.399 179 S HA -0.208 4.262 4.470 0.001 0.000 0.231 179 S C 2.152 176.788 174.600 0.059 0.000 1.022 179 S CA 0.925 59.139 58.200 0.023 0.000 0.983 179 S CB -0.716 62.480 63.200 -0.007 0.000 0.803 179 S HN 0.560 nan 8.310 nan 0.000 0.480 180 R N -0.040 120.499 120.500 0.065 0.000 2.189 180 R HA 0.138 4.479 4.340 0.001 0.000 0.223 180 R C 2.079 178.440 176.300 0.101 0.000 1.092 180 R CA 1.155 57.308 56.100 0.088 0.000 0.989 180 R CB -0.365 29.985 30.300 0.083 0.000 0.876 180 R HN 0.440 nan 8.270 nan 0.000 0.457 181 L N -0.747 120.528 121.223 0.087 0.000 2.349 181 L HA 0.281 4.622 4.340 0.001 0.000 0.200 181 L C 1.968 178.959 176.870 0.202 0.000 1.064 181 L CA 1.244 56.145 54.840 0.101 0.000 0.821 181 L CB -0.231 41.809 42.059 -0.032 0.000 1.027 181 L HN -0.025 nan 8.230 nan 0.000 0.476 182 A N -0.459 122.453 122.820 0.153 0.000 2.119 182 A HA 0.156 4.477 4.320 0.001 0.000 0.216 182 A C 2.169 179.982 177.584 0.382 0.000 1.152 182 A CA 0.823 53.021 52.037 0.267 0.000 0.708 182 A CB -1.320 17.803 19.000 0.206 0.000 0.805 182 A HN 0.499 nan 8.150 nan 0.000 0.460 183 G N -0.966 107.992 108.800 0.264 0.000 2.475 183 G HA2 -0.347 3.614 3.960 0.001 0.000 0.220 183 G HA3 -0.347 3.614 3.960 0.001 0.000 0.220 183 G C 1.416 176.499 174.900 0.305 0.000 1.125 183 G CA 1.333 46.587 45.100 0.256 0.000 0.755 183 G HN 0.593 nan 8.290 nan 0.000 0.565 184 Y N 1.930 122.291 120.300 0.101 0.000 2.114 184 Y HA -0.237 4.314 4.550 0.000 0.000 0.282 184 Y C 2.828 178.676 175.900 -0.088 0.000 1.165 184 Y CA 1.966 60.024 58.100 -0.070 0.000 1.148 184 Y CB -0.499 37.754 38.460 -0.344 0.000 0.972 184 Y HN 0.174 nan 8.280 nan 0.000 0.504 185 V N -2.702 117.124 119.914 -0.146 0.000 3.078 185 V HA -0.150 3.971 4.120 0.001 0.000 0.265 185 V C 1.452 177.285 176.094 -0.435 0.000 1.122 185 V CA 1.485 63.565 62.300 -0.366 0.000 1.141 185 V CB -1.372 30.286 31.823 -0.276 0.000 0.735 185 V HN 0.259 nan 8.190 nan 0.000 0.498 186 F N 1.752 121.639 119.950 -0.106 0.000 2.727 186 F HA 0.643 5.171 4.527 0.003 0.000 0.302 186 F C 1.926 177.681 175.800 -0.074 0.000 1.097 186 F CA 0.513 58.473 58.000 -0.067 0.000 1.330 186 F CB 0.383 39.369 39.000 -0.024 0.000 1.084 186 F HN 0.378 nan 8.300 nan 0.000 0.578 187 G N -0.176 108.619 108.800 -0.009 0.000 2.179 187 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 187 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 187 G C 0.297 175.221 174.900 0.041 0.000 0.990 187 G CA 0.049 45.139 45.100 -0.017 0.000 0.646 187 G HN 0.288 nan 8.290 nan 0.000 0.517 188 S N 0.545 116.295 115.700 0.084 0.000 2.448 188 S HA 0.437 4.908 4.470 0.001 0.000 0.279 188 S C 1.820 176.506 174.600 0.144 0.000 1.195 188 S CA 0.299 58.564 58.200 0.108 0.000 1.051 188 S CB 1.073 64.348 63.200 0.124 0.000 0.948 188 S HN 1.455 nan 8.310 nan 0.000 0.493 189 V N 4.330 124.308 119.914 0.107 0.000 2.951 189 V HA 0.426 4.546 4.120 0.001 0.000 0.255 189 V C 0.455 176.571 176.094 0.038 0.000 1.088 189 V CA 0.681 63.048 62.300 0.112 0.000 1.109 189 V CB -0.699 31.173 31.823 0.082 0.000 0.724 189 V HN 0.747 nan 8.190 nan 0.000 0.471 190 I N 0.033 120.594 120.570 -0.013 0.000 2.582 190 I HA 0.562 4.733 4.170 0.001 0.000 0.292 190 I C -0.386 175.664 176.117 -0.112 0.000 1.066 190 I CA -0.219 60.998 61.300 -0.138 0.000 1.053 190 I CB 2.308 40.138 38.000 -0.284 0.000 1.241 190 I HN 0.019 nan 8.210 nan 0.000 0.421 191 T N 4.035 118.481 114.554 -0.180 0.000 2.908 191 T HA 0.631 4.982 4.350 0.001 0.000 0.290 191 T C -1.455 173.116 174.700 -0.214 0.000 1.034 191 T CA -0.309 61.761 62.100 -0.050 0.000 1.010 191 T CB 0.835 69.721 68.868 0.029 0.000 1.068 191 T HN 0.262 nan 8.240 nan 0.000 0.481 192 Y N 1.103 121.415 120.300 0.020 0.000 2.377 192 Y HA 0.626 5.177 4.550 0.002 0.000 0.339 192 Y C 0.355 176.276 175.900 0.034 0.000 1.011 192 Y CA -0.751 57.365 58.100 0.027 0.000 1.093 192 Y CB 1.339 39.819 38.460 0.033 0.000 1.201 192 Y HN 0.638 nan 8.280 nan 0.000 0.455 193 C N 1.373 120.762 119.300 0.148 0.000 2.707 193 C HA 0.672 5.133 4.460 0.001 0.000 0.313 193 C C -0.152 174.902 174.990 0.107 0.000 1.209 193 C CA -1.240 57.842 59.018 0.107 0.000 1.635 193 C CB 1.493 29.270 27.740 0.061 0.000 2.206 193 C HN 0.926 nan 8.230 nan 0.000 0.485 194 S N 1.460 117.217 115.700 0.095 0.000 2.565 194 S HA 0.355 4.826 4.470 0.001 0.000 0.274 194 S C 0.692 175.335 174.600 0.072 0.000 1.309 194 S CA -0.520 57.735 58.200 0.092 0.000 1.043 194 S CB 0.659 63.920 63.200 0.101 0.000 0.939 194 S HN 0.673 nan 8.310 nan 0.000 0.504 195 L N 1.314 122.573 121.223 0.060 0.000 1.943 195 L HA 0.051 4.391 4.340 0.001 0.000 0.215 195 L C 1.242 178.134 176.870 0.036 0.000 1.074 195 L CA 1.968 56.829 54.840 0.035 0.000 0.759 195 L CB -0.770 41.300 42.059 0.017 0.000 0.888 195 L HN 0.756 nan 8.230 nan 0.000 0.433 196 E N -0.222 120.004 120.200 0.042 0.000 3.262 196 E HA 0.111 4.462 4.350 0.001 0.000 0.257 196 E C -0.320 176.330 176.600 0.083 0.000 1.195 196 E CA -0.839 55.588 56.400 0.044 0.000 1.160 196 E CB 0.120 29.833 29.700 0.023 0.000 1.416 196 E HN -0.088 nan 8.360 nan 0.000 0.630 197 K N 1.190 121.649 120.400 0.099 0.000 2.320 197 K HA 0.060 4.381 4.320 0.001 0.000 0.273 197 K C -0.825 175.977 176.600 0.336 0.000 1.146 197 K CA 0.151 56.556 56.287 0.197 0.000 1.144 197 K CB -0.849 31.776 32.500 0.208 0.000 0.878 197 K HN 0.460 nan 8.250 nan 0.000 0.458 198 A N 3.925 126.898 122.820 0.255 0.000 2.388 198 A HA 0.525 4.846 4.320 0.001 0.000 0.257 198 A C -0.146 177.582 177.584 0.240 0.000 1.095 198 A CA -0.223 51.949 52.037 0.225 0.000 0.791 198 A CB 0.015 19.085 19.000 0.117 0.000 1.029 198 A HN 0.787 nan 8.150 nan 0.000 0.489 199 F N 0.409 120.372 119.950 0.023 0.000 3.083 199 F HA 0.323 4.850 4.527 0.001 0.000 0.355 199 F C 1.069 176.878 175.800 0.015 0.000 1.194 199 F CA 0.326 58.336 58.000 0.016 0.000 1.027 199 F CB -0.002 39.006 39.000 0.012 0.000 1.386 199 F HN 0.706 nan 8.300 nan 0.000 0.513 200 A N 1.246 124.148 122.820 0.137 0.000 2.371 200 A HA 0.577 4.897 4.320 0.001 0.000 0.257 200 A C -2.342 175.254 177.584 0.020 0.000 1.089 200 A CA -1.198 50.883 52.037 0.074 0.000 0.794 200 A CB -0.352 18.693 19.000 0.076 0.000 1.029 200 A HN -0.033 nan 8.150 nan 0.000 0.488 201 P HA 0.247 nan 4.420 nan 0.000 0.263 201 P C 1.017 178.311 177.300 -0.010 0.000 1.195 201 P CA 1.903 64.989 63.100 -0.023 0.000 0.762 201 P CB 0.599 32.291 31.700 -0.012 0.000 0.799 202 G N 1.895 110.676 108.800 -0.031 0.000 2.199 202 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 202 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 202 G C 0.245 175.150 174.900 0.010 0.000 0.982 202 G CA -0.215 44.881 45.100 -0.007 0.000 0.632 202 G HN 0.553 nan 8.290 nan 0.000 0.529 203 Q N -0.268 119.537 119.800 0.009 0.000 2.306 203 Q HA 0.699 5.040 4.340 0.001 0.000 0.241 203 Q C 0.316 176.330 176.000 0.023 0.000 0.948 203 Q CA -0.007 55.816 55.803 0.034 0.000 0.886 203 Q CB 1.022 29.793 28.738 0.055 0.000 1.227 203 Q HN 0.471 nan 8.270 nan 0.000 0.457 204 I N 3.610 124.208 120.570 0.046 0.000 2.436 204 I HA 0.342 4.513 4.170 0.001 0.000 0.289 204 I C -2.305 173.846 176.117 0.057 0.000 1.010 204 I CA -2.633 58.693 61.300 0.043 0.000 1.098 204 I CB 1.875 39.903 38.000 0.047 0.000 1.266 204 I HN 0.369 nan 8.210 nan 0.000 0.434 205 P HA -0.013 nan 4.420 nan 0.000 0.265 205 P C 0.662 177.992 177.300 0.051 0.000 1.193 205 P CA -0.245 62.893 63.100 0.064 0.000 0.765 205 P CB 0.711 32.454 31.700 0.070 0.000 0.823 206 L N 4.631 125.881 121.223 0.046 0.000 2.010 206 L HA -0.259 4.082 4.340 0.001 0.000 0.219 206 L C 2.024 178.910 176.870 0.028 0.000 1.077 206 L CA 2.107 56.967 54.840 0.033 0.000 0.773 206 L CB -1.168 40.905 42.059 0.022 0.000 0.892 206 L HN 0.458 nan 8.230 nan 0.000 0.436 207 E N -0.829 119.387 120.200 0.028 0.000 2.085 207 E HA -0.274 4.076 4.350 0.001 0.000 0.194 207 E C 2.087 178.703 176.600 0.028 0.000 0.994 207 E CA 1.580 57.994 56.400 0.023 0.000 0.801 207 E CB -0.113 29.601 29.700 0.022 0.000 0.743 207 E HN 0.690 nan 8.360 nan 0.000 0.453 208 E N -0.239 119.982 120.200 0.035 0.000 2.047 208 E HA -0.210 4.140 4.350 0.001 0.000 0.191 208 E C 1.927 178.555 176.600 0.046 0.000 0.987 208 E CA 1.323 57.747 56.400 0.040 0.000 0.799 208 E CB -0.066 29.659 29.700 0.042 0.000 0.752 208 E HN 0.206 nan 8.360 nan 0.000 0.449 209 M N 0.193 119.821 119.600 0.046 0.000 2.296 209 M HA -0.113 4.368 4.480 0.001 0.000 0.265 209 M C 1.822 178.151 176.300 0.049 0.000 1.064 209 M CA 1.105 56.437 55.300 0.053 0.000 1.109 209 M CB 0.157 32.785 32.600 0.047 0.000 1.396 209 M HN -0.052 nan 8.290 nan 0.000 0.430 210 V N -0.151 119.784 119.914 0.034 0.000 2.358 210 V HA -0.203 3.917 4.120 0.001 0.000 0.246 210 V C 2.337 178.447 176.094 0.027 0.000 1.047 210 V CA 2.027 64.343 62.300 0.025 0.000 1.035 210 V CB -0.806 31.026 31.823 0.015 0.000 0.658 210 V HN 0.478 nan 8.190 nan 0.000 0.452 211 E N 0.576 120.792 120.200 0.026 0.000 2.051 211 E HA -0.180 4.170 4.350 0.001 0.000 0.192 211 E C 2.046 178.661 176.600 0.024 0.000 0.991 211 E CA 1.477 57.886 56.400 0.015 0.000 0.799 211 E CB -0.429 29.278 29.700 0.012 0.000 0.748 211 E HN 0.540 nan 8.360 nan 0.000 0.449 212 L N 0.097 121.360 121.223 0.067 0.000 2.079 212 L HA -0.156 4.185 4.340 0.001 0.000 0.210 212 L C 2.830 179.786 176.870 0.143 0.000 1.081 212 L CA 1.617 56.546 54.840 0.149 0.000 0.752 212 L CB -0.447 41.717 42.059 0.175 0.000 0.896 212 L HN 0.148 nan 8.230 nan 0.000 0.433 213 R N 1.244 121.803 120.500 0.099 0.000 2.096 213 R HA -0.195 4.146 4.340 0.001 0.000 0.235 213 R C 2.367 178.716 176.300 0.081 0.000 1.127 213 R CA 1.764 57.937 56.100 0.122 0.000 0.968 213 R CB -0.045 30.316 30.300 0.102 0.000 0.861 213 R HN 0.448 nan 8.270 nan 0.000 0.440 214 K N 0.118 120.537 120.400 0.032 0.000 2.167 214 K HA -0.122 4.199 4.320 0.001 0.000 0.203 214 K C 2.019 178.589 176.600 -0.050 0.000 1.052 214 K CA 1.198 57.490 56.287 0.007 0.000 0.956 214 K CB -0.158 32.340 32.500 -0.004 0.000 0.735 214 K HN 0.034 nan 8.250 nan 0.000 0.451 215 K N 0.279 120.611 120.400 -0.113 0.000 2.026 215 K HA -0.101 4.219 4.320 0.001 0.000 0.208 215 K C 1.463 177.806 176.600 -0.428 0.000 1.048 215 K CA 1.482 57.595 56.287 -0.289 0.000 0.929 215 K CB -0.082 32.174 32.500 -0.406 0.000 0.713 215 K HN 0.171 nan 8.250 nan 0.000 0.439 216 F N -0.763 119.029 119.950 -0.265 0.000 2.530 216 F HA 0.113 4.640 4.527 0.001 0.000 0.292 216 F C 0.203 175.736 175.800 -0.446 0.000 1.109 216 F CA -0.044 57.689 58.000 -0.445 0.000 1.450 216 F CB 0.242 38.791 39.000 -0.751 0.000 1.114 216 F HN -0.120 nan 8.300 nan 0.000 0.560 217 Y N 1.291 121.701 120.300 0.182 0.000 2.342 217 Y HA 0.395 4.946 4.550 0.001 0.000 0.338 217 Y C 0.413 176.357 175.900 0.074 0.000 0.965 217 Y CA -2.066 56.113 58.100 0.132 0.000 1.159 217 Y CB 0.430 38.931 38.460 0.068 0.000 1.157 217 Y HN -0.066 nan 8.280 nan 0.000 0.486 218 R N 2.973 123.623 120.500 0.250 0.000 2.390 218 R HA 0.578 4.918 4.340 0.001 0.000 0.291 218 R C -1.086 175.289 176.300 0.125 0.000 1.070 218 R CA -0.474 55.711 56.100 0.141 0.000 1.014 218 R CB 0.386 30.752 30.300 0.110 0.000 1.007 218 R HN 0.583 nan 8.270 nan 0.000 0.466 219 L N 0.000 121.273 121.223 0.083 0.000 2.949 219 L HA 0.000 4.341 4.340 0.001 0.000 0.249 219 L CA 0.000 54.879 54.840 0.065 0.000 0.813 219 L CB 0.000 42.086 42.059 0.044 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502