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 2q0t_1_C DATA FIRST_RESID 6 DATA SEQUENCE PQPDPSRLRD ELVRLHGKAS PEWDSLVRLD PRFVDAYLKF AGVPQRRNHL DATA SEQUENCE DDKTRAFIAL AADACATQLY APGVARHIER ALSFGATREE LIEVLELVST DATA SEQUENCE IGIHTSNVGV PVLLEVLEEE GLRKGAPPLD ERRQKLKAEF ETNRGYWHPT DATA SEQUENCE WEGLLELDPD LFEAYVEFSS VPWRTGVLSP KIKEFXYCAF DASATHLYVP DATA SEQUENCE GLKLHIRNAL RYGATAEELX ELLEIVSVTG IHGAELGAPL LEAALKRSG 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.316 177.300 0.026 0.000 1.155 6 P CA 0.000 63.112 63.100 0.020 0.000 0.800 6 P CB 0.000 31.710 31.700 0.017 0.000 0.726 7 Q N 2.972 122.788 119.800 0.027 0.000 2.289 7 Q HA 0.225 4.568 4.340 0.005 0.000 0.273 7 Q C -1.798 174.223 176.000 0.034 0.000 1.029 7 Q CA -0.889 54.934 55.803 0.034 0.000 0.896 7 Q CB 0.601 29.359 28.738 0.032 0.000 1.182 7 Q HN 0.309 nan 8.270 nan 0.000 0.385 8 P HA -0.021 nan 4.420 nan 0.000 0.269 8 P C -0.529 176.794 177.300 0.039 0.000 1.209 8 P CA -0.229 62.895 63.100 0.039 0.000 0.776 8 P CB 0.553 32.283 31.700 0.049 0.000 0.876 9 D N 3.130 123.549 120.400 0.032 0.000 2.339 9 D HA 0.088 4.731 4.640 0.005 0.000 0.256 9 D C -1.554 174.768 176.300 0.038 0.000 1.214 9 D CA -2.034 51.984 54.000 0.030 0.000 0.877 9 D CB 0.535 41.348 40.800 0.022 0.000 1.111 9 D HN 0.073 nan 8.370 nan 0.000 0.478 10 P HA -0.118 nan 4.420 nan 0.000 0.218 10 P C 1.129 178.458 177.300 0.048 0.000 1.148 10 P CA 0.878 64.011 63.100 0.054 0.000 0.822 10 P CB 0.245 31.978 31.700 0.054 0.000 0.784 11 S N -0.652 115.069 115.700 0.036 0.000 2.368 11 S HA -0.159 4.314 4.470 0.005 0.000 0.224 11 S C 2.032 176.645 174.600 0.022 0.000 1.029 11 S CA 1.007 59.224 58.200 0.029 0.000 0.988 11 S CB -0.616 62.598 63.200 0.022 0.000 0.838 11 S HN 0.169 nan 8.310 nan 0.000 0.462 12 R N 1.121 121.633 120.500 0.019 0.000 2.073 12 R HA -0.042 4.302 4.340 0.005 0.000 0.234 12 R C 2.156 178.460 176.300 0.007 0.000 1.134 12 R CA 1.203 57.309 56.100 0.009 0.000 0.952 12 R CB -0.434 29.870 30.300 0.008 0.000 0.850 12 R HN 0.350 nan 8.270 nan 0.000 0.433 13 L N 0.170 121.408 121.223 0.024 0.000 2.012 13 L HA -0.193 4.150 4.340 0.005 0.000 0.210 13 L C 2.794 179.679 176.870 0.025 0.000 1.073 13 L CA 1.656 56.515 54.840 0.032 0.000 0.748 13 L CB -0.492 41.611 42.059 0.074 0.000 0.891 13 L HN 0.252 nan 8.230 nan 0.000 0.431 14 R N -0.038 120.488 120.500 0.042 0.000 2.081 14 R HA -0.208 4.135 4.340 0.005 0.000 0.235 14 R C 1.972 178.277 176.300 0.009 0.000 1.131 14 R CA 1.877 58.003 56.100 0.043 0.000 0.960 14 R CB -0.436 29.898 30.300 0.057 0.000 0.856 14 R HN 0.384 nan 8.270 nan 0.000 0.436 15 D N 0.680 121.080 120.400 0.000 0.000 2.104 15 D HA -0.182 4.461 4.640 0.005 0.000 0.194 15 D C 1.535 177.810 176.300 -0.042 0.000 0.994 15 D CA 1.415 55.407 54.000 -0.014 0.000 0.830 15 D CB 0.141 40.935 40.800 -0.011 0.000 0.959 15 D HN 0.242 nan 8.370 nan 0.000 0.452 16 E N -0.362 119.805 120.200 -0.056 0.000 2.153 16 E HA -0.136 4.217 4.350 0.005 0.000 0.194 16 E C 2.371 178.866 176.600 -0.175 0.000 0.988 16 E CA 0.461 56.801 56.400 -0.100 0.000 0.811 16 E CB -0.059 29.584 29.700 -0.095 0.000 0.746 16 E HN 0.413 nan 8.360 nan 0.000 0.466 17 L N 0.481 121.597 121.223 -0.179 0.000 2.046 17 L HA -0.191 4.152 4.340 0.005 0.000 0.208 17 L C 2.476 179.206 176.870 -0.233 0.000 1.077 17 L CA 0.789 55.437 54.840 -0.320 0.000 0.747 17 L CB -0.373 41.592 42.059 -0.156 0.000 0.896 17 L HN 0.041 nan 8.230 nan 0.000 0.432 18 V N -0.538 119.325 119.914 -0.086 0.000 2.343 18 V HA -0.318 3.805 4.120 0.005 0.000 0.247 18 V C 2.899 178.969 176.094 -0.039 0.000 1.051 18 V CA 2.043 64.326 62.300 -0.029 0.000 1.036 18 V CB -0.691 31.128 31.823 -0.006 0.000 0.654 18 V HN 0.412 nan 8.190 nan 0.000 0.451 19 R N -0.300 120.162 120.500 -0.063 0.000 2.073 19 R HA -0.114 4.230 4.340 0.005 0.000 0.234 19 R C 2.214 178.484 176.300 -0.049 0.000 1.134 19 R CA 1.977 58.050 56.100 -0.046 0.000 0.952 19 R CB -1.074 29.192 30.300 -0.058 0.000 0.850 19 R HN 0.577 nan 8.270 nan 0.000 0.433 20 L N -0.003 121.130 121.223 -0.150 0.000 2.044 20 L HA 0.061 4.404 4.340 0.005 0.000 0.205 20 L C 2.059 178.930 176.870 0.002 0.000 1.075 20 L CA 2.234 56.979 54.840 -0.159 0.000 0.747 20 L CB -0.490 41.338 42.059 -0.386 0.000 0.903 20 L HN 0.550 nan 8.230 nan 0.000 0.435 21 H N -1.909 117.134 119.070 -0.046 0.000 2.592 21 H HA 0.296 4.855 4.556 0.005 0.000 0.265 21 H C 1.587 176.892 175.328 -0.040 0.000 0.955 21 H CA 0.286 56.308 56.048 -0.043 0.000 1.175 21 H CB 0.399 30.108 29.762 -0.089 0.000 1.433 21 H HN 0.505 nan 8.280 nan 0.000 0.537 22 G N 0.830 109.675 108.800 0.076 0.000 2.299 22 G HA2 -0.360 3.603 3.960 0.005 0.000 0.237 22 G HA3 -0.360 3.603 3.960 0.005 0.000 0.237 22 G C 0.326 175.233 174.900 0.011 0.000 1.027 22 G CA 0.641 45.748 45.100 0.011 0.000 0.619 22 G HN 0.532 nan 8.290 nan 0.000 0.513 23 K N -1.352 119.074 120.400 0.044 0.000 2.578 23 K HA 0.936 5.259 4.320 0.005 0.000 0.287 23 K C -0.058 176.594 176.600 0.086 0.000 1.010 23 K CA 0.430 56.743 56.287 0.043 0.000 0.889 23 K CB 0.868 33.382 32.500 0.023 0.000 1.514 23 K HN 1.971 nan 8.250 nan 0.000 0.424 24 A N 0.875 123.743 122.820 0.080 0.000 2.425 24 A HA 0.624 4.947 4.320 0.005 0.000 0.242 24 A C 0.314 177.978 177.584 0.133 0.000 1.077 24 A CA 0.304 52.413 52.037 0.119 0.000 0.781 24 A CB -0.382 18.673 19.000 0.091 0.000 1.020 24 A HN 1.919 nan 8.150 nan 0.000 0.494 25 S N 0.740 116.557 115.700 0.195 0.000 2.546 25 S HA 0.659 5.133 4.470 0.005 0.000 0.274 25 S C -2.571 172.124 174.600 0.159 0.000 1.121 25 S CA -1.157 57.146 58.200 0.172 0.000 0.887 25 S CB 1.882 65.213 63.200 0.219 0.000 1.094 25 S HN 0.324 nan 8.310 nan 0.000 0.474 26 P HA -0.132 nan 4.420 nan 0.000 0.218 26 P C 1.505 178.821 177.300 0.027 0.000 1.149 26 P CA 1.271 64.403 63.100 0.054 0.000 0.817 26 P CB -0.003 31.710 31.700 0.023 0.000 0.785 27 E N -0.816 119.382 120.200 -0.004 0.000 2.106 27 E HA -0.193 4.160 4.350 0.005 0.000 0.192 27 E C 1.792 178.226 176.600 -0.277 0.000 0.984 27 E CA 1.197 57.506 56.400 -0.151 0.000 0.806 27 E CB -1.292 28.287 29.700 -0.202 0.000 0.750 27 E HN 0.344 nan 8.360 nan 0.000 0.458 28 W N 1.970 123.309 121.300 0.065 0.000 2.453 28 W HA -0.005 4.658 4.660 0.006 0.000 0.289 28 W C 1.969 178.535 176.519 0.079 0.000 1.215 28 W CA 0.738 58.138 57.345 0.091 0.000 1.297 28 W CB 0.041 29.602 29.460 0.168 0.000 1.113 28 W HN 0.005 nan 8.180 nan 0.000 0.551 29 D N -0.320 120.223 120.400 0.237 0.000 2.116 29 D HA -0.241 4.402 4.640 0.005 0.000 0.193 29 D C 2.170 178.521 176.300 0.085 0.000 0.998 29 D CA 2.027 56.114 54.000 0.145 0.000 0.836 29 D CB -1.049 39.814 40.800 0.105 0.000 0.951 29 D HN 0.013 nan 8.370 nan 0.000 0.449 30 S N -0.457 115.261 115.700 0.031 0.000 2.370 30 S HA -0.111 4.362 4.470 0.005 0.000 0.226 30 S C 2.109 176.700 174.600 -0.015 0.000 1.033 30 S CA 0.742 58.936 58.200 -0.010 0.000 1.011 30 S CB -0.305 62.862 63.200 -0.053 0.000 0.852 30 S HN 0.188 nan 8.310 nan 0.000 0.457 31 L N 0.848 122.042 121.223 -0.047 0.000 2.093 31 L HA -0.051 4.292 4.340 0.005 0.000 0.208 31 L C 2.479 179.428 176.870 0.131 0.000 1.085 31 L CA 0.868 55.705 54.840 -0.006 0.000 0.755 31 L CB -0.518 41.446 42.059 -0.157 0.000 0.904 31 L HN 0.216 nan 8.230 nan 0.000 0.435 32 V N -0.209 119.812 119.914 0.178 0.000 2.332 32 V HA -0.296 3.827 4.120 0.005 0.000 0.248 32 V C 2.630 178.790 176.094 0.111 0.000 1.055 32 V CA 1.752 64.154 62.300 0.170 0.000 1.038 32 V CB -0.620 31.305 31.823 0.169 0.000 0.651 32 V HN 0.412 nan 8.190 nan 0.000 0.450 33 R N -0.573 119.975 120.500 0.081 0.000 2.073 33 R HA -0.086 4.257 4.340 0.005 0.000 0.234 33 R C 2.296 178.623 176.300 0.045 0.000 1.134 33 R CA 1.433 57.565 56.100 0.054 0.000 0.952 33 R CB -0.376 29.946 30.300 0.037 0.000 0.850 33 R HN 0.415 nan 8.270 nan 0.000 0.433 34 L N -0.347 120.899 121.223 0.037 0.000 2.023 34 L HA -0.066 4.277 4.340 0.005 0.000 0.205 34 L C 0.607 177.498 176.870 0.036 0.000 1.073 34 L CA 0.950 55.801 54.840 0.018 0.000 0.745 34 L CB 0.056 42.107 42.059 -0.013 0.000 0.900 34 L HN 0.106 nan 8.230 nan 0.000 0.435 35 D N -1.554 118.895 120.400 0.082 0.000 2.472 35 D HA 0.139 4.782 4.640 0.005 0.000 0.248 35 D C -1.969 174.451 176.300 0.200 0.000 1.271 35 D CA -1.570 52.504 54.000 0.124 0.000 0.888 35 D CB 1.178 42.041 40.800 0.105 0.000 1.337 35 D HN -0.138 nan 8.370 nan 0.000 0.526 36 P HA -0.111 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.735 177.300 0.163 0.000 1.149 36 P CA 0.644 63.837 63.100 0.155 0.000 0.817 36 P CB 0.572 32.337 31.700 0.108 0.000 0.785 37 R N -1.516 119.078 120.500 0.156 0.000 2.096 37 R HA -0.101 4.242 4.340 0.005 0.000 0.235 37 R C 2.337 178.761 176.300 0.208 0.000 1.127 37 R CA 1.081 57.270 56.100 0.148 0.000 0.968 37 R CB -0.949 29.424 30.300 0.123 0.000 0.861 37 R HN 0.170 nan 8.270 nan 0.000 0.440 38 F N 1.149 121.159 119.950 0.099 0.000 2.134 38 F HA -0.173 4.357 4.527 0.006 0.000 0.299 38 F C 1.983 177.916 175.800 0.222 0.000 1.097 38 F CA 1.159 59.237 58.000 0.131 0.000 1.264 38 F CB -0.219 38.842 39.000 0.101 0.000 1.001 38 F HN -0.290 nan 8.300 nan 0.000 0.479 39 V N 0.206 120.256 119.914 0.226 0.000 2.407 39 V HA -0.290 3.833 4.120 0.005 0.000 0.248 39 V C 2.173 178.356 176.094 0.148 0.000 1.055 39 V CA 2.166 64.612 62.300 0.243 0.000 1.049 39 V CB -0.763 31.268 31.823 0.348 0.000 0.662 39 V HN 0.299 nan 8.190 nan 0.000 0.455 40 D N 0.293 120.755 120.400 0.103 0.000 2.117 40 D HA -0.134 4.509 4.640 0.005 0.000 0.197 40 D C 2.186 178.496 176.300 0.016 0.000 0.987 40 D CA 1.621 55.652 54.000 0.052 0.000 0.829 40 D CB -0.131 40.700 40.800 0.052 0.000 0.961 40 D HN 0.375 nan 8.370 nan 0.000 0.460 41 A N -0.472 122.353 122.820 0.009 0.000 1.902 41 A HA -0.202 4.121 4.320 0.005 0.000 0.217 41 A C 2.256 179.833 177.584 -0.012 0.000 1.181 41 A CA 1.588 53.617 52.037 -0.014 0.000 0.623 41 A CB -1.242 17.753 19.000 -0.009 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.443 42 Y N 0.647 120.825 120.300 -0.203 0.000 2.114 42 Y HA -0.231 4.323 4.550 0.006 0.000 0.282 42 Y C 1.929 177.801 175.900 -0.047 0.000 1.165 42 Y CA 1.962 59.998 58.100 -0.107 0.000 1.148 42 Y CB -0.516 37.845 38.460 -0.165 0.000 0.972 42 Y HN 0.215 nan 8.280 nan 0.000 0.504 43 L N 0.170 121.227 121.223 -0.276 0.000 2.042 43 L HA -0.282 4.061 4.340 0.005 0.000 0.210 43 L C 2.516 179.212 176.870 -0.289 0.000 1.076 43 L CA 1.980 56.589 54.840 -0.384 0.000 0.749 43 L CB -0.528 41.425 42.059 -0.177 0.000 0.893 43 L HN 0.222 nan 8.230 nan 0.000 0.432 44 K N -0.927 119.387 120.400 -0.143 0.000 2.025 44 K HA -0.184 4.139 4.320 0.005 0.000 0.207 44 K C 2.094 178.676 176.600 -0.029 0.000 1.049 44 K CA 1.319 57.562 56.287 -0.075 0.000 0.933 44 K CB -0.317 32.170 32.500 -0.022 0.000 0.714 44 K HN 0.060 nan 8.250 nan 0.000 0.438 45 F N 1.992 121.828 119.950 -0.189 0.000 2.095 45 F HA -0.175 4.355 4.527 0.005 0.000 0.298 45 F C 2.149 177.824 175.800 -0.209 0.000 1.104 45 F CA 1.440 59.345 58.000 -0.158 0.000 1.232 45 F CB -0.635 38.299 39.000 -0.110 0.000 0.987 45 F HN -0.027 nan 8.300 nan 0.000 0.475 46 A N -0.333 122.191 122.820 -0.492 0.000 2.066 46 A HA 0.093 4.416 4.320 0.005 0.000 0.218 46 A C 2.323 179.680 177.584 -0.380 0.000 1.157 46 A CA 1.229 52.920 52.037 -0.577 0.000 0.670 46 A CB -1.564 16.926 19.000 -0.849 0.000 0.804 46 A HN 0.489 nan 8.150 nan 0.000 0.453 47 G N -1.052 107.564 108.800 -0.307 0.000 2.880 47 G HA2 0.176 4.139 3.960 0.005 0.000 0.209 47 G HA3 0.176 4.139 3.960 0.005 0.000 0.209 47 G C 1.234 176.040 174.900 -0.157 0.000 1.157 47 G CA 0.747 45.719 45.100 -0.213 0.000 0.779 47 G HN 0.230 nan 8.290 nan 0.000 0.539 48 V N 1.872 121.696 119.914 -0.150 0.000 2.282 48 V HA -0.144 3.979 4.120 0.005 0.000 0.249 48 V C 0.483 176.519 176.094 -0.097 0.000 1.057 48 V CA 2.303 64.543 62.300 -0.099 0.000 1.032 48 V CB -0.960 30.823 31.823 -0.066 0.000 0.645 48 V HN 0.263 nan 8.190 nan 0.000 0.447 49 P HA -0.162 nan 4.420 nan 0.000 0.215 49 P C 2.017 179.251 177.300 -0.110 0.000 1.157 49 P CA 1.407 64.445 63.100 -0.105 0.000 0.868 49 P CB -0.162 31.460 31.700 -0.130 0.000 0.788 50 Q N -0.814 118.911 119.800 -0.126 0.000 2.170 50 Q HA -0.142 4.201 4.340 0.005 0.000 0.203 50 Q C 2.354 178.283 176.000 -0.118 0.000 0.976 50 Q CA 1.331 57.056 55.803 -0.128 0.000 0.858 50 Q CB -0.930 27.731 28.738 -0.127 0.000 0.907 50 Q HN 0.439 nan 8.270 nan 0.000 0.433 51 R N 0.099 120.536 120.500 -0.106 0.000 2.061 51 R HA -0.010 4.334 4.340 0.005 0.000 0.230 51 R C 2.650 178.884 176.300 -0.109 0.000 1.140 51 R CA 1.553 57.596 56.100 -0.094 0.000 0.940 51 R CB -0.304 29.951 30.300 -0.075 0.000 0.839 51 R HN 0.311 nan 8.270 nan 0.000 0.429 52 R N 0.377 120.816 120.500 -0.101 0.000 2.075 52 R HA -0.074 4.269 4.340 0.005 0.000 0.232 52 R C 0.702 176.815 176.300 -0.311 0.000 1.126 52 R CA 0.892 56.904 56.100 -0.146 0.000 0.963 52 R CB -0.377 29.926 30.300 0.005 0.000 0.858 52 R HN 0.213 nan 8.270 nan 0.000 0.435 53 N N -0.107 118.470 118.700 -0.204 0.000 2.758 53 N HA -0.193 4.550 4.740 0.005 0.000 0.248 53 N C -0.286 175.082 175.510 -0.237 0.000 1.076 53 N CA 0.636 53.567 53.050 -0.198 0.000 0.696 53 N CB -1.398 36.980 38.487 -0.181 0.000 0.979 53 N HN 0.467 nan 8.380 nan 0.000 0.550 54 H N -1.078 117.957 119.070 -0.059 0.000 2.436 54 H HA 0.233 4.791 4.556 0.003 0.000 0.294 54 H C 1.322 176.633 175.328 -0.029 0.000 1.048 54 H CA 1.328 57.354 56.048 -0.037 0.000 1.353 54 H CB 0.300 30.044 29.762 -0.030 0.000 1.414 54 H HN 0.302 nan 8.280 nan 0.000 0.536 55 L N 0.131 121.387 121.223 0.054 0.000 2.985 55 L HA 0.222 4.565 4.340 0.005 0.000 0.201 55 L C 0.004 176.848 176.870 -0.044 0.000 1.291 55 L CA -0.830 54.022 54.840 0.021 0.000 1.141 55 L CB 0.438 42.489 42.059 -0.014 0.000 2.131 55 L HN 0.295 nan 8.230 nan 0.000 0.538 56 D N -3.260 117.095 120.400 -0.075 0.000 2.493 56 D HA 0.180 4.823 4.640 0.005 0.000 0.239 56 D C -0.063 176.083 176.300 -0.256 0.000 1.049 56 D CA -0.590 53.317 54.000 -0.154 0.000 1.008 56 D CB 0.814 41.537 40.800 -0.128 0.000 1.398 56 D HN 0.232 nan 8.370 nan 0.000 0.513 57 D N -0.295 119.852 120.400 -0.423 0.000 2.123 57 D HA -0.177 4.466 4.640 0.005 0.000 0.196 57 D C 1.548 177.503 176.300 -0.575 0.000 0.992 57 D CA 1.330 54.879 54.000 -0.751 0.000 0.833 57 D CB 0.054 39.892 40.800 -1.603 0.000 0.954 57 D HN 0.527 nan 8.370 nan 0.000 0.455 58 K N 0.061 120.213 120.400 -0.413 0.000 2.026 58 K HA -0.109 4.214 4.320 0.005 0.000 0.208 58 K C 1.970 178.197 176.600 -0.622 0.000 1.048 58 K CA 1.547 57.621 56.287 -0.354 0.000 0.929 58 K CB -0.026 32.296 32.500 -0.297 0.000 0.713 58 K HN -0.006 nan 8.250 nan 0.000 0.439 59 T N 0.859 115.209 114.554 -0.339 0.000 2.746 59 T HA -0.107 4.246 4.350 0.005 0.000 0.267 59 T C 1.788 176.438 174.700 -0.082 0.000 1.039 59 T CA 1.271 63.302 62.100 -0.116 0.000 1.142 59 T CB -0.184 68.730 68.868 0.077 0.000 0.866 59 T HN 0.300 nan 8.240 nan 0.000 0.444 60 R N 0.980 121.401 120.500 -0.133 0.000 2.105 60 R HA -0.012 4.331 4.340 0.005 0.000 0.239 60 R C 2.833 179.083 176.300 -0.083 0.000 1.135 60 R CA 1.311 57.343 56.100 -0.113 0.000 0.967 60 R CB -0.518 29.700 30.300 -0.138 0.000 0.861 60 R HN 0.390 nan 8.270 nan 0.000 0.442 61 A N 0.915 123.699 122.820 -0.060 0.000 1.902 61 A HA -0.152 4.172 4.320 0.005 0.000 0.217 61 A C 1.828 179.452 177.584 0.068 0.000 1.181 61 A CA 1.203 53.258 52.037 0.030 0.000 0.623 61 A CB -0.523 18.567 19.000 0.151 0.000 0.818 61 A HN 0.158 nan 8.150 nan 0.000 0.443 62 F N 0.056 120.039 119.950 0.055 0.000 2.134 62 F HA -0.088 4.441 4.527 0.005 0.000 0.299 62 F C 2.168 177.972 175.800 0.007 0.000 1.097 62 F CA 0.426 58.448 58.000 0.036 0.000 1.264 62 F CB -0.959 38.063 39.000 0.037 0.000 1.001 62 F HN 0.122 nan 8.300 nan 0.000 0.479 63 I N -0.065 120.605 120.570 0.168 0.000 2.163 63 I HA -0.324 3.849 4.170 0.005 0.000 0.243 63 I C 2.633 178.747 176.117 -0.006 0.000 1.085 63 I CA 1.405 62.737 61.300 0.054 0.000 1.347 63 I CB -0.805 37.174 38.000 -0.034 0.000 1.044 63 I HN 0.080 nan 8.210 nan 0.000 0.408 64 A N 0.549 123.293 122.820 -0.127 0.000 1.933 64 A HA -0.218 4.105 4.320 0.005 0.000 0.218 64 A C 2.246 179.734 177.584 -0.159 0.000 1.175 64 A CA 1.562 53.408 52.037 -0.317 0.000 0.628 64 A CB -0.793 17.652 19.000 -0.925 0.000 0.814 64 A HN 0.400 nan 8.150 nan 0.000 0.444 65 L N -0.132 121.084 121.223 -0.012 0.000 2.017 65 L HA -0.077 4.266 4.340 0.005 0.000 0.208 65 L C 2.655 179.617 176.870 0.153 0.000 1.073 65 L CA 2.310 57.252 54.840 0.169 0.000 0.745 65 L CB -0.917 41.274 42.059 0.220 0.000 0.894 65 L HN 0.337 nan 8.230 nan 0.000 0.432 66 A N -0.357 122.545 122.820 0.136 0.000 1.908 66 A HA -0.147 4.176 4.320 0.005 0.000 0.218 66 A C 2.451 180.149 177.584 0.190 0.000 1.181 66 A CA 2.008 54.140 52.037 0.158 0.000 0.627 66 A CB -1.278 17.816 19.000 0.158 0.000 0.818 66 A HN 0.609 nan 8.150 nan 0.000 0.445 67 A N -0.608 122.313 122.820 0.168 0.000 2.019 67 A HA -0.143 4.181 4.320 0.005 0.000 0.219 67 A C 1.683 179.403 177.584 0.226 0.000 1.164 67 A CA 1.959 54.109 52.037 0.188 0.000 0.644 67 A CB -0.389 18.692 19.000 0.135 0.000 0.805 67 A HN 0.462 nan 8.150 nan 0.000 0.449 68 D N -0.943 119.604 120.400 0.245 0.000 2.277 68 D HA 0.221 4.864 4.640 0.005 0.000 0.209 68 D C 2.033 178.448 176.300 0.192 0.000 0.970 68 D CA 1.112 55.286 54.000 0.289 0.000 0.874 68 D CB -0.118 40.903 40.800 0.368 0.000 0.982 68 D HN 0.377 nan 8.370 nan 0.000 0.504 69 A N 0.629 123.538 122.820 0.148 0.000 2.021 69 A HA 0.035 4.358 4.320 0.005 0.000 0.216 69 A C 1.399 179.014 177.584 0.051 0.000 1.163 69 A CA 0.199 52.288 52.037 0.087 0.000 0.676 69 A CB -0.739 18.304 19.000 0.072 0.000 0.818 69 A HN 0.437 nan 8.150 nan 0.000 0.453 70 C N -1.324 118.013 119.300 0.062 0.000 2.665 70 C HA 0.507 4.970 4.460 0.005 0.000 0.416 70 C C 1.916 176.876 174.990 -0.049 0.000 1.305 70 C CA -0.592 58.408 59.018 -0.030 0.000 1.903 70 C CB -0.206 27.530 27.740 -0.006 0.000 2.704 70 C HN 0.686 nan 8.230 nan 0.000 0.629 71 A N 2.770 125.514 122.820 -0.126 0.000 2.024 71 A HA -0.075 4.248 4.320 0.005 0.000 0.220 71 A C 2.228 179.775 177.584 -0.062 0.000 1.164 71 A CA 2.300 54.283 52.037 -0.089 0.000 0.643 71 A CB -1.217 17.715 19.000 -0.114 0.000 0.806 71 A HN 1.315 nan 8.150 nan 0.000 0.451 72 T N -3.611 110.892 114.554 -0.085 0.000 3.085 72 T HA 0.012 4.365 4.350 0.005 0.000 0.263 72 T C 1.631 176.364 174.700 0.055 0.000 1.127 72 T CA 1.425 63.511 62.100 -0.025 0.000 1.103 72 T CB 0.092 68.929 68.868 -0.052 0.000 0.921 72 T HN 0.460 nan 8.240 nan 0.000 0.510 73 Q N 0.818 120.662 119.800 0.074 0.000 2.581 73 Q HA 0.385 4.728 4.340 0.005 0.000 0.222 73 Q C 0.771 176.855 176.000 0.140 0.000 0.904 73 Q CA 0.181 56.066 55.803 0.137 0.000 0.923 73 Q CB -0.135 28.716 28.738 0.190 0.000 1.117 73 Q HN 0.469 nan 8.270 nan 0.000 0.618 74 L N 2.029 123.316 121.223 0.106 0.000 3.854 74 L HA -0.247 4.096 4.340 0.005 0.000 0.460 74 L C -1.018 175.909 176.870 0.096 0.000 1.228 74 L CA 0.120 55.004 54.840 0.074 0.000 0.760 74 L CB -1.354 40.728 42.059 0.037 0.000 1.597 74 L HN 0.368 nan 8.230 nan 0.000 0.852 75 Y N 0.282 120.570 120.300 -0.020 0.000 2.691 75 Y HA 0.468 5.021 4.550 0.005 0.000 0.338 75 Y C 1.258 177.095 175.900 -0.104 0.000 1.148 75 Y CA -0.157 57.876 58.100 -0.112 0.000 1.430 75 Y CB 0.861 39.138 38.460 -0.306 0.000 1.303 75 Y HN 0.305 nan 8.280 nan 0.000 0.499 76 A N 6.211 128.760 122.820 -0.451 0.000 1.908 76 A HA -0.118 4.205 4.320 0.005 0.000 0.218 76 A C -0.411 176.916 177.584 -0.428 0.000 1.181 76 A CA 1.554 53.388 52.037 -0.338 0.000 0.627 76 A CB -1.494 17.369 19.000 -0.229 0.000 0.818 76 A HN 0.641 nan 8.150 nan 0.000 0.445 77 P HA -0.085 nan 4.420 nan 0.000 0.218 77 P C 1.635 178.756 177.300 -0.298 0.000 1.148 77 P CA 1.697 64.505 63.100 -0.487 0.000 0.822 77 P CB -0.326 31.056 31.700 -0.530 0.000 0.784 78 G N -0.537 108.101 108.800 -0.270 0.000 2.408 78 G HA2 -0.154 3.809 3.960 0.005 0.000 0.215 78 G HA3 -0.154 3.809 3.960 0.005 0.000 0.215 78 G C 1.609 176.552 174.900 0.071 0.000 1.156 78 G CA 0.357 45.497 45.100 0.066 0.000 0.793 78 G HN 0.122 nan 8.290 nan 0.000 0.535 79 V N 1.828 121.765 119.914 0.037 0.000 2.255 79 V HA -0.212 3.912 4.120 0.005 0.000 0.247 79 V C 3.365 179.464 176.094 0.010 0.000 1.051 79 V CA 2.241 64.576 62.300 0.058 0.000 1.018 79 V CB -1.022 30.809 31.823 0.014 0.000 0.641 79 V HN 0.461 nan 8.190 nan 0.000 0.445 80 A N -0.080 122.705 122.820 -0.059 0.000 1.883 80 A HA -0.307 4.016 4.320 0.005 0.000 0.217 80 A C 2.410 179.945 177.584 -0.080 0.000 1.186 80 A CA 2.376 54.373 52.037 -0.066 0.000 0.624 80 A CB -0.645 18.301 19.000 -0.091 0.000 0.822 80 A HN 0.524 nan 8.150 nan 0.000 0.444 81 R N -1.472 118.942 120.500 -0.143 0.000 2.073 81 R HA -0.189 4.154 4.340 0.005 0.000 0.234 81 R C 2.084 178.246 176.300 -0.230 0.000 1.134 81 R CA 1.853 57.815 56.100 -0.231 0.000 0.952 81 R CB -0.406 29.669 30.300 -0.375 0.000 0.850 81 R HN 0.672 nan 8.270 nan 0.000 0.433 82 H N -0.007 119.089 119.070 0.045 0.000 2.470 82 H HA 0.009 4.569 4.556 0.006 0.000 0.289 82 H C 2.200 177.559 175.328 0.053 0.000 1.033 82 H CA 1.223 57.310 56.048 0.065 0.000 1.331 82 H CB -0.022 29.808 29.762 0.112 0.000 1.414 82 H HN 0.264 nan 8.280 nan 0.000 0.545 83 I N 0.890 121.535 120.570 0.126 0.000 2.127 83 I HA -0.271 3.902 4.170 0.005 0.000 0.241 83 I C 2.671 178.797 176.117 0.015 0.000 1.075 83 I CA 1.446 62.794 61.300 0.080 0.000 1.334 83 I CB -0.186 37.842 38.000 0.046 0.000 1.040 83 I HN 0.245 nan 8.210 nan 0.000 0.405 84 E N 1.027 121.209 120.200 -0.030 0.000 2.058 84 E HA -0.258 4.096 4.350 0.005 0.000 0.194 84 E C 2.396 178.903 176.600 -0.156 0.000 0.997 84 E CA 1.385 57.737 56.400 -0.079 0.000 0.801 84 E CB 0.059 29.710 29.700 -0.082 0.000 0.746 84 E HN 0.373 nan 8.360 nan 0.000 0.450 85 R N -0.118 120.281 120.500 -0.168 0.000 2.075 85 R HA -0.075 4.268 4.340 0.005 0.000 0.232 85 R C 2.426 178.399 176.300 -0.545 0.000 1.126 85 R CA 1.044 56.914 56.100 -0.383 0.000 0.963 85 R CB -0.290 29.932 30.300 -0.131 0.000 0.858 85 R HN 0.152 nan 8.270 nan 0.000 0.435 86 A N 1.304 124.035 122.820 -0.148 0.000 1.902 86 A HA -0.132 4.191 4.320 0.005 0.000 0.217 86 A C 2.172 179.716 177.584 -0.068 0.000 1.181 86 A CA 1.189 53.200 52.037 -0.043 0.000 0.623 86 A CB -0.531 18.542 19.000 0.122 0.000 0.818 86 A HN 0.172 nan 8.150 nan 0.000 0.443 87 L N 0.373 121.551 121.223 -0.074 0.000 2.046 87 L HA -0.180 4.163 4.340 0.005 0.000 0.208 87 L C 2.989 179.789 176.870 -0.116 0.000 1.077 87 L CA 1.569 56.377 54.840 -0.053 0.000 0.747 87 L CB -0.553 41.482 42.059 -0.040 0.000 0.896 87 L HN 0.617 nan 8.230 nan 0.000 0.432 88 S N -0.152 115.389 115.700 -0.265 0.000 2.440 88 S HA -0.154 4.319 4.470 0.005 0.000 0.238 88 S C 1.460 175.927 174.600 -0.222 0.000 1.010 88 S CA 1.032 59.047 58.200 -0.308 0.000 0.972 88 S CB -0.517 62.403 63.200 -0.467 0.000 0.774 88 S HN 0.339 nan 8.310 nan 0.000 0.501 89 F N 1.588 121.514 119.950 -0.039 0.000 2.727 89 F HA 0.509 5.040 4.527 0.007 0.000 0.302 89 F C 1.947 177.715 175.800 -0.054 0.000 1.097 89 F CA -0.779 57.185 58.000 -0.060 0.000 1.330 89 F CB -0.193 38.743 39.000 -0.106 0.000 1.084 89 F HN 0.401 nan 8.300 nan 0.000 0.578 90 G N -0.123 108.738 108.800 0.102 0.000 2.168 90 G HA2 -0.026 3.937 3.960 0.005 0.000 0.197 90 G HA3 -0.026 3.937 3.960 0.005 0.000 0.197 90 G C 0.441 175.390 174.900 0.082 0.000 0.997 90 G CA -0.310 44.833 45.100 0.072 0.000 0.658 90 G HN 0.580 nan 8.290 nan 0.000 0.513 91 A N 0.519 123.401 122.820 0.103 0.000 2.466 91 A HA 0.667 4.990 4.320 0.005 0.000 0.238 91 A C 1.044 178.707 177.584 0.132 0.000 1.074 91 A CA 1.344 53.498 52.037 0.195 0.000 0.774 91 A CB 0.178 19.376 19.000 0.330 0.000 1.015 91 A HN 1.812 nan 8.150 nan 0.000 0.498 92 T N -0.886 113.743 114.554 0.126 0.000 2.943 92 T HA 0.411 4.764 4.350 0.005 0.000 0.284 92 T C 1.180 175.902 174.700 0.037 0.000 1.015 92 T CA -0.354 61.781 62.100 0.057 0.000 1.042 92 T CB 1.159 70.044 68.868 0.030 0.000 1.055 92 T HN 0.732 nan 8.240 nan 0.000 0.500 93 R N 0.485 120.992 120.500 0.012 0.000 2.134 93 R HA -0.232 4.111 4.340 0.005 0.000 0.248 93 R C 1.811 178.091 176.300 -0.034 0.000 1.143 93 R CA 2.416 58.512 56.100 -0.008 0.000 0.957 93 R CB -0.403 29.889 30.300 -0.013 0.000 0.867 93 R HN 0.804 nan 8.270 nan 0.000 0.441 94 E N 0.087 120.261 120.200 -0.043 0.000 2.106 94 E HA -0.135 4.218 4.350 0.005 0.000 0.192 94 E C 1.867 178.393 176.600 -0.124 0.000 0.984 94 E CA 1.423 57.777 56.400 -0.076 0.000 0.806 94 E CB 0.003 29.661 29.700 -0.069 0.000 0.750 94 E HN 0.493 nan 8.360 nan 0.000 0.458 95 E N 0.173 120.300 120.200 -0.122 0.000 2.072 95 E HA -0.137 4.216 4.350 0.005 0.000 0.191 95 E C 2.027 178.426 176.600 -0.336 0.000 0.985 95 E CA 0.782 57.033 56.400 -0.250 0.000 0.801 95 E CB -0.099 29.506 29.700 -0.157 0.000 0.750 95 E HN 0.210 nan 8.360 nan 0.000 0.452 96 L N 0.642 121.769 121.223 -0.160 0.000 2.056 96 L HA -0.160 4.183 4.340 0.005 0.000 0.207 96 L C 2.417 179.215 176.870 -0.120 0.000 1.078 96 L CA 0.776 55.551 54.840 -0.109 0.000 0.749 96 L CB -0.313 41.759 42.059 0.021 0.000 0.901 96 L HN 0.147 nan 8.230 nan 0.000 0.433 97 I N -0.130 120.377 120.570 -0.105 0.000 2.151 97 I HA -0.370 3.803 4.170 0.005 0.000 0.243 97 I C 2.643 178.672 176.117 -0.148 0.000 1.080 97 I CA 1.680 62.918 61.300 -0.104 0.000 1.339 97 I CB -0.333 37.613 38.000 -0.090 0.000 1.039 97 I HN 0.356 nan 8.210 nan 0.000 0.409 98 E N 0.649 120.729 120.200 -0.201 0.000 2.110 98 E HA -0.191 4.162 4.350 0.005 0.000 0.193 98 E C 2.329 178.775 176.600 -0.257 0.000 0.988 98 E CA 1.351 57.603 56.400 -0.248 0.000 0.804 98 E CB 0.153 29.671 29.700 -0.304 0.000 0.745 98 E HN 0.289 nan 8.360 nan 0.000 0.458 99 V N 1.389 121.138 119.914 -0.276 0.000 2.287 99 V HA -0.294 3.829 4.120 0.005 0.000 0.248 99 V C 2.429 178.452 176.094 -0.118 0.000 1.053 99 V CA 1.603 63.768 62.300 -0.224 0.000 1.027 99 V CB -0.448 31.246 31.823 -0.216 0.000 0.646 99 V HN 0.352 nan 8.190 nan 0.000 0.447 100 L N -0.492 120.673 121.223 -0.096 0.000 2.083 100 L HA -0.193 4.150 4.340 0.005 0.000 0.209 100 L C 2.563 179.390 176.870 -0.071 0.000 1.083 100 L CA 1.646 56.452 54.840 -0.056 0.000 0.752 100 L CB -0.678 41.355 42.059 -0.044 0.000 0.899 100 L HN 0.403 nan 8.230 nan 0.000 0.433 101 E N 0.269 120.396 120.200 -0.123 0.000 2.077 101 E HA -0.216 4.137 4.350 0.005 0.000 0.193 101 E C 2.341 178.847 176.600 -0.157 0.000 0.989 101 E CA 1.087 57.377 56.400 -0.183 0.000 0.800 101 E CB -0.148 29.415 29.700 -0.229 0.000 0.746 101 E HN 0.427 nan 8.360 nan 0.000 0.452 102 L N 0.700 121.848 121.223 -0.126 0.000 2.017 102 L HA -0.168 4.175 4.340 0.005 0.000 0.208 102 L C 2.698 179.675 176.870 0.178 0.000 1.073 102 L CA 1.101 55.913 54.840 -0.046 0.000 0.745 102 L CB -0.650 41.246 42.059 -0.273 0.000 0.894 102 L HN 0.164 nan 8.230 nan 0.000 0.432 103 V N -4.775 115.209 119.914 0.117 0.000 2.913 103 V HA -0.137 3.986 4.120 0.005 0.000 0.260 103 V C 2.184 178.196 176.094 -0.138 0.000 1.098 103 V CA 1.749 64.093 62.300 0.073 0.000 1.121 103 V CB -0.442 31.424 31.823 0.071 0.000 0.714 103 V HN 0.324 nan 8.190 nan 0.000 0.487 104 S N 1.473 117.172 115.700 -0.003 0.000 2.507 104 S HA -0.115 4.358 4.470 0.005 0.000 0.235 104 S C 1.996 176.745 174.600 0.248 0.000 0.988 104 S CA 1.622 59.875 58.200 0.089 0.000 0.944 104 S CB -0.590 62.714 63.200 0.173 0.000 0.762 104 S HN 0.975 nan 8.310 nan 0.000 0.526 105 T N 0.054 114.763 114.554 0.259 0.000 3.035 105 T HA 0.128 4.481 4.350 0.005 0.000 0.268 105 T C 1.585 176.348 174.700 0.105 0.000 1.109 105 T CA 0.272 62.636 62.100 0.439 0.000 1.119 105 T CB -0.546 68.683 68.868 0.603 0.000 0.900 105 T HN 0.395 nan 8.240 nan 0.000 0.503 106 I N 1.754 122.119 120.570 -0.343 0.000 2.248 106 I HA -0.080 4.093 4.170 0.005 0.000 0.248 106 I C 2.546 178.358 176.117 -0.509 0.000 1.107 106 I CA 1.497 62.380 61.300 -0.695 0.000 1.373 106 I CB -0.621 36.758 38.000 -1.034 0.000 1.055 106 I HN 0.431 nan 8.210 nan 0.000 0.418 107 G N 0.514 109.159 108.800 -0.259 0.000 2.498 107 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 107 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 107 G C 1.458 176.273 174.900 -0.142 0.000 1.119 107 G CA 0.494 45.494 45.100 -0.166 0.000 0.766 107 G HN 0.439 nan 8.290 nan 0.000 0.552 108 I N 0.404 120.879 120.570 -0.158 0.000 3.001 108 I HA 0.020 4.193 4.170 0.005 0.000 0.268 108 I C 2.189 178.232 176.117 -0.124 0.000 1.267 108 I CA 0.335 61.532 61.300 -0.172 0.000 1.472 108 I CB -0.435 37.350 38.000 -0.357 0.000 1.089 108 I HN 0.362 nan 8.210 nan 0.000 0.468 109 H N -1.028 117.945 119.070 -0.162 0.000 2.457 109 H HA -0.148 4.411 4.556 0.005 0.000 0.297 109 H C 2.016 177.230 175.328 -0.191 0.000 1.092 109 H CA 1.298 57.174 56.048 -0.286 0.000 1.309 109 H CB -0.171 29.328 29.762 -0.438 0.000 1.382 109 H HN 0.291 nan 8.280 nan 0.000 0.535 110 T N -0.209 114.337 114.554 -0.014 0.000 2.699 110 T HA -0.193 4.160 4.350 0.005 0.000 0.268 110 T C 2.270 176.953 174.700 -0.028 0.000 1.036 110 T CA 1.656 63.745 62.100 -0.018 0.000 1.147 110 T CB -0.199 68.654 68.868 -0.025 0.000 0.862 110 T HN 0.319 nan 8.240 nan 0.000 0.446 111 S N 1.061 116.733 115.700 -0.046 0.000 2.377 111 S HA -0.019 4.454 4.470 0.005 0.000 0.223 111 S C 2.019 176.569 174.600 -0.083 0.000 1.030 111 S CA 0.861 59.037 58.200 -0.040 0.000 0.970 111 S CB -0.368 62.823 63.200 -0.014 0.000 0.830 111 S HN 0.564 nan 8.310 nan 0.000 0.473 112 N N 0.711 119.311 118.700 -0.167 0.000 2.120 112 N HA -0.079 4.664 4.740 0.005 0.000 0.188 112 N C 1.518 176.960 175.510 -0.114 0.000 1.024 112 N CA 1.284 54.183 53.050 -0.251 0.000 0.852 112 N CB -0.087 38.199 38.487 -0.335 0.000 1.003 112 N HN 0.135 nan 8.380 nan 0.000 0.424 113 V N -0.222 119.657 119.914 -0.058 0.000 2.379 113 V HA 0.030 4.153 4.120 0.005 0.000 0.243 113 V C 2.271 178.358 176.094 -0.010 0.000 1.035 113 V CA 1.838 64.133 62.300 -0.008 0.000 1.035 113 V CB -0.788 31.048 31.823 0.021 0.000 0.673 113 V HN 0.397 nan 8.190 nan 0.000 0.457 114 G N -0.268 108.525 108.800 -0.013 0.000 2.408 114 G HA2 -0.123 3.840 3.960 0.005 0.000 0.215 114 G HA3 -0.123 3.840 3.960 0.005 0.000 0.215 114 G C 1.637 176.537 174.900 -0.001 0.000 1.156 114 G CA 1.047 46.145 45.100 -0.003 0.000 0.793 114 G HN 0.327 nan 8.290 nan 0.000 0.535 115 V N 1.964 121.877 119.914 -0.003 0.000 2.295 115 V HA -0.094 4.029 4.120 0.005 0.000 0.246 115 V C 0.299 176.395 176.094 0.005 0.000 1.049 115 V CA 2.097 64.403 62.300 0.009 0.000 1.024 115 V CB -0.999 30.839 31.823 0.025 0.000 0.648 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 P HA -0.117 nan 4.420 nan 0.000 0.216 116 P C 1.907 179.205 177.300 -0.003 0.000 1.150 116 P CA 1.297 64.393 63.100 -0.007 0.000 0.837 116 P CB -0.104 31.585 31.700 -0.018 0.000 0.786 117 V N -0.297 119.616 119.914 -0.002 0.000 2.255 117 V HA -0.237 3.886 4.120 0.005 0.000 0.247 117 V C 2.408 178.504 176.094 0.003 0.000 1.051 117 V CA 1.780 64.080 62.300 0.001 0.000 1.018 117 V CB -1.384 30.440 31.823 0.003 0.000 0.641 117 V HN 0.060 nan 8.190 nan 0.000 0.445 118 L N -0.239 120.987 121.223 0.005 0.000 2.012 118 L HA -0.176 4.167 4.340 0.005 0.000 0.210 118 L C 2.220 179.095 176.870 0.008 0.000 1.073 118 L CA 1.901 56.745 54.840 0.008 0.000 0.748 118 L CB -0.680 41.386 42.059 0.011 0.000 0.891 118 L HN 0.213 nan 8.230 nan 0.000 0.431 119 L N -0.649 120.578 121.223 0.008 0.000 2.083 119 L HA -0.234 4.110 4.340 0.005 0.000 0.209 119 L C 2.594 179.467 176.870 0.005 0.000 1.083 119 L CA 1.701 56.545 54.840 0.008 0.000 0.752 119 L CB -0.550 41.514 42.059 0.009 0.000 0.899 119 L HN 0.467 nan 8.230 nan 0.000 0.433 120 E N -0.008 120.193 120.200 0.003 0.000 2.051 120 E HA -0.196 4.157 4.350 0.005 0.000 0.192 120 E C 2.178 178.779 176.600 0.002 0.000 0.991 120 E CA 1.528 57.929 56.400 0.001 0.000 0.799 120 E CB 0.144 29.844 29.700 -0.001 0.000 0.748 120 E HN 0.255 nan 8.360 nan 0.000 0.449 121 V N 1.252 121.167 119.914 0.003 0.000 2.358 121 V HA -0.245 3.878 4.120 0.005 0.000 0.246 121 V C 2.478 178.574 176.094 0.004 0.000 1.047 121 V CA 1.392 63.694 62.300 0.003 0.000 1.035 121 V CB -0.489 31.336 31.823 0.004 0.000 0.658 121 V HN 0.335 nan 8.190 nan 0.000 0.452 122 L N -0.280 120.946 121.223 0.005 0.000 2.013 122 L HA -0.254 4.089 4.340 0.005 0.000 0.212 122 L C 2.679 179.551 176.870 0.004 0.000 1.073 122 L CA 1.925 56.769 54.840 0.005 0.000 0.753 122 L CB -0.587 41.476 42.059 0.007 0.000 0.890 122 L HN 0.402 nan 8.230 nan 0.000 0.432 123 E N -0.055 120.147 120.200 0.004 0.000 2.047 123 E HA -0.227 4.126 4.350 0.005 0.000 0.191 123 E C 2.086 178.687 176.600 0.002 0.000 0.987 123 E CA 1.226 57.628 56.400 0.002 0.000 0.799 123 E CB 0.049 29.750 29.700 0.002 0.000 0.752 123 E HN 0.531 nan 8.360 nan 0.000 0.449 124 E N 0.222 120.423 120.200 0.002 0.000 2.153 124 E HA -0.166 4.187 4.350 0.005 0.000 0.194 124 E C 1.490 178.091 176.600 0.002 0.000 0.988 124 E CA 0.707 57.108 56.400 0.001 0.000 0.811 124 E CB 0.109 29.810 29.700 0.001 0.000 0.746 124 E HN 0.115 nan 8.360 nan 0.000 0.466 125 E N -0.554 119.647 120.200 0.002 0.000 2.465 125 E HA 0.049 4.403 4.350 0.005 0.000 0.191 125 E C 0.912 177.514 176.600 0.003 0.000 1.053 125 E CA 0.429 56.830 56.400 0.003 0.000 0.869 125 E CB 0.723 30.425 29.700 0.003 0.000 0.977 125 E HN 0.361 nan 8.360 nan 0.000 0.483 126 G N 1.393 110.195 108.800 0.002 0.000 2.160 126 G HA2 -0.289 3.675 3.960 0.005 0.000 0.251 126 G HA3 -0.289 3.675 3.960 0.005 0.000 0.251 126 G C 0.801 175.703 174.900 0.003 0.000 1.008 126 G CA 0.540 45.641 45.100 0.002 0.000 0.724 126 G HN 0.375 nan 8.290 nan 0.000 0.514 127 L N -1.302 119.923 121.223 0.004 0.000 2.585 127 L HA 0.439 4.782 4.340 0.005 0.000 0.226 127 L C 1.316 178.189 176.870 0.005 0.000 1.113 127 L CA 0.441 55.284 54.840 0.004 0.000 0.876 127 L CB 0.331 42.394 42.059 0.005 0.000 1.072 127 L HN 0.356 nan 8.230 nan 0.000 0.468 128 R N -0.267 120.236 120.500 0.004 0.000 2.716 128 R HA 0.335 4.678 4.340 0.005 0.000 0.271 128 R C -1.423 174.879 176.300 0.003 0.000 1.028 128 R CA -0.722 55.381 56.100 0.005 0.000 0.883 128 R CB 1.534 31.837 30.300 0.006 0.000 1.250 128 R HN -0.318 nan 8.270 nan 0.000 0.465 129 K N 1.678 122.080 120.400 0.003 0.000 2.814 129 K HA 0.275 4.598 4.320 0.005 0.000 0.205 129 K C -0.893 175.708 176.600 0.002 0.000 1.093 129 K CA 0.467 56.755 56.287 0.002 0.000 1.035 129 K CB 1.216 33.717 32.500 0.001 0.000 1.220 129 K HN 0.964 nan 8.250 nan 0.000 0.576 130 G N 1.350 110.152 108.800 0.002 0.000 2.888 130 G HA2 -0.208 3.755 3.960 0.005 0.000 0.441 130 G HA3 -0.208 3.755 3.960 0.005 0.000 0.441 130 G C -0.615 174.287 174.900 0.003 0.000 1.461 130 G CA -0.368 44.733 45.100 0.002 0.000 0.897 130 G HN 0.619 nan 8.290 nan 0.000 0.547 131 A N 1.757 124.579 122.820 0.004 0.000 2.274 131 A HA 0.820 5.143 4.320 0.005 0.000 0.309 131 A C -0.732 176.853 177.584 0.001 0.000 1.226 131 A CA -0.479 51.561 52.037 0.004 0.000 0.853 131 A CB 0.418 19.423 19.000 0.009 0.000 1.146 131 A HN 0.966 nan 8.150 nan 0.000 0.518 132 P HA 0.374 nan 4.420 nan 0.000 0.274 132 P C -2.528 174.766 177.300 -0.009 0.000 1.246 132 P CA -0.959 62.138 63.100 -0.005 0.000 0.795 132 P CB -0.355 31.341 31.700 -0.006 0.000 1.006 133 P HA 0.139 nan 4.420 nan 0.000 0.269 133 P C -0.157 177.125 177.300 -0.029 0.000 1.215 133 P CA -0.137 62.951 63.100 -0.020 0.000 0.780 133 P CB 0.589 32.277 31.700 -0.021 0.000 0.898 134 L N 2.528 123.726 121.223 -0.042 0.000 2.462 134 L HA 0.039 4.382 4.340 0.005 0.000 0.272 134 L C 1.326 178.163 176.870 -0.054 0.000 1.166 134 L CA -0.197 54.608 54.840 -0.059 0.000 0.880 134 L CB -0.307 41.697 42.059 -0.091 0.000 1.142 134 L HN 0.519 nan 8.230 nan 0.000 0.473 135 D N 2.103 122.474 120.400 -0.047 0.000 2.393 135 D HA -0.015 4.628 4.640 0.005 0.000 0.246 135 D C 0.801 177.073 176.300 -0.047 0.000 1.275 135 D CA -0.472 53.504 54.000 -0.039 0.000 0.979 135 D CB 0.635 41.419 40.800 -0.027 0.000 1.101 135 D HN 0.485 nan 8.370 nan 0.000 0.505 136 E N -0.669 119.509 120.200 -0.036 0.000 2.086 136 E HA -0.299 4.054 4.350 0.005 0.000 0.200 136 E C 2.019 178.596 176.600 -0.038 0.000 1.012 136 E CA 1.410 57.789 56.400 -0.036 0.000 0.812 136 E CB -0.023 29.663 29.700 -0.024 0.000 0.743 136 E HN 0.435 nan 8.360 nan 0.000 0.453 137 R N 0.729 121.211 120.500 -0.029 0.000 2.083 137 R HA -0.153 4.190 4.340 0.005 0.000 0.237 137 R C 2.289 178.563 176.300 -0.044 0.000 1.137 137 R CA 1.555 57.642 56.100 -0.021 0.000 0.951 137 R CB -0.016 30.279 30.300 -0.008 0.000 0.851 137 R HN 0.060 nan 8.270 nan 0.000 0.434 138 R N -0.042 120.415 120.500 -0.071 0.000 2.092 138 R HA -0.102 4.241 4.340 0.005 0.000 0.231 138 R C 2.489 178.688 176.300 -0.167 0.000 1.119 138 R CA 1.647 57.667 56.100 -0.133 0.000 0.970 138 R CB -0.131 30.090 30.300 -0.132 0.000 0.864 138 R HN 0.408 nan 8.270 nan 0.000 0.440 139 Q N 0.505 120.226 119.800 -0.132 0.000 2.050 139 Q HA -0.161 4.183 4.340 0.005 0.000 0.202 139 Q C 1.940 177.862 176.000 -0.129 0.000 0.980 139 Q CA 1.453 57.167 55.803 -0.149 0.000 0.840 139 Q CB -0.001 28.671 28.738 -0.109 0.000 0.898 139 Q HN 0.251 nan 8.270 nan 0.000 0.424 140 K N 0.510 120.864 120.400 -0.077 0.000 2.057 140 K HA -0.132 4.191 4.320 0.005 0.000 0.207 140 K C 2.132 178.726 176.600 -0.011 0.000 1.049 140 K CA 1.006 57.269 56.287 -0.040 0.000 0.931 140 K CB -0.182 32.309 32.500 -0.015 0.000 0.714 140 K HN 0.194 nan 8.250 nan 0.000 0.440 141 L N 1.212 122.434 121.223 -0.001 0.000 2.046 141 L HA -0.220 4.123 4.340 0.005 0.000 0.208 141 L C 2.674 179.644 176.870 0.166 0.000 1.077 141 L CA 1.364 56.278 54.840 0.123 0.000 0.747 141 L CB -0.372 41.749 42.059 0.103 0.000 0.896 141 L HN 0.206 nan 8.230 nan 0.000 0.432 142 K N 0.330 120.664 120.400 -0.110 0.000 2.026 142 K HA -0.199 4.124 4.320 0.005 0.000 0.208 142 K C 2.135 178.635 176.600 -0.166 0.000 1.048 142 K CA 1.394 57.493 56.287 -0.313 0.000 0.929 142 K CB -0.124 31.932 32.500 -0.741 0.000 0.713 142 K HN 0.250 nan 8.250 nan 0.000 0.439 143 A N 1.366 124.104 122.820 -0.136 0.000 1.908 143 A HA -0.236 4.087 4.320 0.005 0.000 0.218 143 A C 2.056 179.641 177.584 0.002 0.000 1.181 143 A CA 1.905 53.896 52.037 -0.077 0.000 0.627 143 A CB -0.634 18.324 19.000 -0.071 0.000 0.818 143 A HN 0.619 nan 8.150 nan 0.000 0.445 144 E N -1.512 118.715 120.200 0.046 0.000 2.106 144 E HA -0.186 4.167 4.350 0.005 0.000 0.192 144 E C 1.759 178.391 176.600 0.053 0.000 0.984 144 E CA 1.133 57.563 56.400 0.051 0.000 0.806 144 E CB -0.230 29.513 29.700 0.072 0.000 0.750 144 E HN 0.592 nan 8.360 nan 0.000 0.458 145 F N 2.104 122.058 119.950 0.007 0.000 2.069 145 F HA -0.189 4.341 4.527 0.005 0.000 0.298 145 F C 2.037 177.763 175.800 -0.122 0.000 1.113 145 F CA 1.999 59.961 58.000 -0.064 0.000 1.214 145 F CB -0.172 38.898 39.000 0.117 0.000 0.978 145 F HN 0.017 nan 8.300 nan 0.000 0.474 146 E N -0.705 119.655 120.200 0.266 0.000 2.058 146 E HA -0.215 4.138 4.350 0.005 0.000 0.194 146 E C 2.127 178.713 176.600 -0.023 0.000 0.997 146 E CA 1.959 58.441 56.400 0.138 0.000 0.801 146 E CB -0.503 29.255 29.700 0.097 0.000 0.746 146 E HN 0.407 nan 8.360 nan 0.000 0.450 147 T N 0.920 115.452 114.554 -0.036 0.000 2.708 147 T HA -0.125 4.228 4.350 0.005 0.000 0.266 147 T C 1.590 176.218 174.700 -0.119 0.000 1.037 147 T CA 1.435 63.502 62.100 -0.054 0.000 1.146 147 T CB -0.293 68.556 68.868 -0.031 0.000 0.865 147 T HN 0.235 nan 8.240 nan 0.000 0.435 148 N N 0.049 118.632 118.700 -0.195 0.000 2.300 148 N HA 0.015 4.758 4.740 0.005 0.000 0.179 148 N C 1.925 177.105 175.510 -0.550 0.000 1.016 148 N CA 0.455 53.348 53.050 -0.262 0.000 0.876 148 N CB 0.187 38.521 38.487 -0.256 0.000 0.979 148 N HN 0.091 nan 8.380 nan 0.000 0.432 149 R N -0.365 119.708 120.500 -0.711 0.000 2.279 149 R HA 0.170 4.513 4.340 0.005 0.000 0.195 149 R C 1.022 176.967 176.300 -0.590 0.000 0.905 149 R CA 0.472 55.972 56.100 -0.999 0.000 1.044 149 R CB 0.323 29.849 30.300 -1.289 0.000 1.056 149 R HN 0.257 nan 8.270 nan 0.000 0.535 150 G N 1.277 109.907 108.800 -0.283 0.000 2.143 150 G HA2 -0.307 3.656 3.960 0.005 0.000 0.249 150 G HA3 -0.307 3.656 3.960 0.005 0.000 0.249 150 G C -0.182 174.856 174.900 0.231 0.000 0.981 150 G CA 0.869 45.971 45.100 0.002 0.000 0.665 150 G HN 0.460 nan 8.290 nan 0.000 0.528 151 Y N -3.614 116.766 120.300 0.133 0.000 2.689 151 Y HA 0.764 5.318 4.550 0.005 0.000 0.333 151 Y C -1.002 175.202 175.900 0.507 0.000 1.208 151 Y CA -2.558 55.695 58.100 0.254 0.000 1.055 151 Y CB 0.708 39.280 38.460 0.187 0.000 1.304 151 Y HN 0.332 nan 8.280 nan 0.000 0.455 152 W N 3.031 124.494 121.300 0.272 0.000 2.975 152 W HA 0.635 5.298 4.660 0.004 0.000 0.342 152 W C -1.942 174.863 176.519 0.478 0.000 1.168 152 W CA -0.584 56.862 57.345 0.169 0.000 1.141 152 W CB 2.368 31.879 29.460 0.084 0.000 1.445 152 W HN 0.910 nan 8.180 nan 0.000 0.560 153 H N 2.994 121.701 119.070 -0.606 0.000 3.079 153 H HA 0.170 4.729 4.556 0.005 0.000 0.356 153 H C -2.098 172.903 175.328 -0.544 0.000 1.221 153 H CA -1.124 54.753 56.048 -0.286 0.000 1.185 153 H CB 2.911 32.700 29.762 0.045 0.000 1.882 153 H HN -0.031 nan 8.280 nan 0.000 0.543 154 P HA -0.094 nan 4.420 nan 0.000 0.222 154 P C 1.197 178.376 177.300 -0.201 0.000 1.147 154 P CA 1.514 64.442 63.100 -0.287 0.000 0.790 154 P CB -0.111 31.427 31.700 -0.271 0.000 0.780 155 T N -6.242 108.235 114.554 -0.127 0.000 3.163 155 T HA -0.082 4.271 4.350 0.005 0.000 0.260 155 T C 1.226 175.631 174.700 -0.492 0.000 1.156 155 T CA 0.267 62.226 62.100 -0.236 0.000 1.072 155 T CB -1.067 67.673 68.868 -0.214 0.000 0.937 155 T HN 0.192 nan 8.240 nan 0.000 0.528 156 W N 1.246 122.375 121.300 -0.284 0.000 3.114 156 W HA 0.368 5.030 4.660 0.004 0.000 0.279 156 W C 2.169 178.627 176.519 -0.102 0.000 1.277 156 W CA -0.585 56.566 57.345 -0.322 0.000 1.630 156 W CB 0.300 29.189 29.460 -0.951 0.000 1.087 156 W HN 0.321 nan 8.180 nan 0.000 0.637 157 E N 0.171 120.428 120.200 0.094 0.000 2.072 157 E HA -0.112 4.241 4.350 0.005 0.000 0.190 157 E C 2.497 179.164 176.600 0.111 0.000 0.982 157 E CA 1.215 57.725 56.400 0.183 0.000 0.803 157 E CB -0.543 29.250 29.700 0.155 0.000 0.755 157 E HN 0.310 nan 8.360 nan 0.000 0.453 158 G N 1.705 110.544 108.800 0.065 0.000 2.433 158 G HA2 -0.263 3.700 3.960 0.005 0.000 0.216 158 G HA3 -0.263 3.700 3.960 0.005 0.000 0.216 158 G C 1.569 176.519 174.900 0.083 0.000 1.186 158 G CA 0.636 45.767 45.100 0.051 0.000 0.779 158 G HN 0.146 nan 8.290 nan 0.000 0.543 159 L N 0.225 121.529 121.223 0.136 0.000 2.012 159 L HA 0.005 4.348 4.340 0.005 0.000 0.210 159 L C 2.558 179.553 176.870 0.207 0.000 1.073 159 L CA 1.772 56.740 54.840 0.214 0.000 0.748 159 L CB -0.646 41.631 42.059 0.363 0.000 0.891 159 L HN 0.205 nan 8.230 nan 0.000 0.431 160 L N -0.190 121.121 121.223 0.147 0.000 2.046 160 L HA -0.208 4.135 4.340 0.005 0.000 0.208 160 L C 2.518 179.356 176.870 -0.054 0.000 1.077 160 L CA 2.200 56.959 54.840 -0.136 0.000 0.747 160 L CB -0.834 40.995 42.059 -0.384 0.000 0.896 160 L HN 0.614 nan 8.230 nan 0.000 0.432 161 E N -0.816 119.387 120.200 0.005 0.000 2.031 161 E HA -0.271 4.082 4.350 0.005 0.000 0.193 161 E C 2.083 178.696 176.600 0.022 0.000 0.994 161 E CA 1.807 58.212 56.400 0.008 0.000 0.800 161 E CB -0.277 29.435 29.700 0.020 0.000 0.752 161 E HN 0.418 nan 8.360 nan 0.000 0.447 162 L N 0.534 121.783 121.223 0.043 0.000 2.307 162 L HA 0.113 4.456 4.340 0.005 0.000 0.211 162 L C 0.103 177.008 176.870 0.058 0.000 1.099 162 L CA 1.166 56.033 54.840 0.045 0.000 0.816 162 L CB 0.692 42.778 42.059 0.044 0.000 0.952 162 L HN 0.046 nan 8.230 nan 0.000 0.455 163 D N -1.129 119.323 120.400 0.087 0.000 2.621 163 D HA 0.200 4.844 4.640 0.005 0.000 0.274 163 D C -1.993 174.402 176.300 0.158 0.000 1.215 163 D CA -1.405 52.661 54.000 0.110 0.000 0.810 163 D CB 1.012 41.884 40.800 0.120 0.000 1.248 163 D HN 0.024 nan 8.370 nan 0.000 0.517 164 P HA -0.113 nan 4.420 nan 0.000 0.219 164 P C 0.859 178.281 177.300 0.205 0.000 1.146 164 P CA 0.767 63.950 63.100 0.139 0.000 0.808 164 P CB 0.812 32.544 31.700 0.053 0.000 0.779 165 D N -0.066 120.424 120.400 0.149 0.000 2.084 165 D HA -0.121 4.522 4.640 0.005 0.000 0.194 165 D C 2.086 178.484 176.300 0.163 0.000 0.990 165 D CA 0.831 54.912 54.000 0.135 0.000 0.826 165 D CB -0.824 40.031 40.800 0.092 0.000 0.971 165 D HN 0.086 nan 8.370 nan 0.000 0.453 166 L N 0.070 121.395 121.223 0.170 0.000 2.046 166 L HA -0.115 4.228 4.340 0.005 0.000 0.208 166 L C 2.175 179.199 176.870 0.257 0.000 1.077 166 L CA 1.221 56.167 54.840 0.177 0.000 0.747 166 L CB -0.576 41.570 42.059 0.146 0.000 0.896 166 L HN -0.075 nan 8.230 nan 0.000 0.432 167 F N 0.647 120.700 119.950 0.172 0.000 2.069 167 F HA -0.283 4.247 4.527 0.005 0.000 0.298 167 F C 2.548 178.480 175.800 0.220 0.000 1.113 167 F CA 2.199 60.332 58.000 0.222 0.000 1.214 167 F CB -0.343 38.772 39.000 0.192 0.000 0.978 167 F HN 0.298 nan 8.300 nan 0.000 0.474 168 E N 0.042 120.485 120.200 0.406 0.000 2.070 168 E HA -0.269 4.084 4.350 0.005 0.000 0.197 168 E C 2.223 178.907 176.600 0.139 0.000 1.004 168 E CA 1.383 57.935 56.400 0.253 0.000 0.805 168 E CB -0.414 29.407 29.700 0.202 0.000 0.744 168 E HN 0.467 nan 8.360 nan 0.000 0.451 169 A N -0.162 122.743 122.820 0.141 0.000 1.930 169 A HA -0.187 4.136 4.320 0.005 0.000 0.217 169 A C 2.037 179.695 177.584 0.122 0.000 1.175 169 A CA 1.427 53.530 52.037 0.110 0.000 0.627 169 A CB -0.817 18.239 19.000 0.094 0.000 0.815 169 A HN 0.591 nan 8.150 nan 0.000 0.443 170 Y N 0.347 120.660 120.300 0.022 0.000 2.314 170 Y HA -0.098 4.455 4.550 0.005 0.000 0.293 170 Y C 2.271 178.163 175.900 -0.013 0.000 1.129 170 Y CA 1.457 59.578 58.100 0.036 0.000 1.201 170 Y CB -0.193 38.264 38.460 -0.004 0.000 0.999 170 Y HN 0.064 nan 8.280 nan 0.000 0.541 171 V N 0.579 120.396 119.914 -0.162 0.000 2.287 171 V HA -0.328 3.795 4.120 0.005 0.000 0.248 171 V C 2.352 178.330 176.094 -0.194 0.000 1.053 171 V CA 2.357 64.509 62.300 -0.246 0.000 1.027 171 V CB -0.669 31.088 31.823 -0.110 0.000 0.646 171 V HN 0.475 nan 8.190 nan 0.000 0.447 172 E N -0.430 119.726 120.200 -0.072 0.000 2.031 172 E HA -0.278 4.075 4.350 0.005 0.000 0.193 172 E C 2.123 178.705 176.600 -0.030 0.000 0.994 172 E CA 1.812 58.195 56.400 -0.030 0.000 0.800 172 E CB -0.265 29.451 29.700 0.027 0.000 0.752 172 E HN 0.526 nan 8.360 nan 0.000 0.447 173 F N 1.470 121.312 119.950 -0.180 0.000 2.095 173 F HA -0.224 4.307 4.527 0.005 0.000 0.298 173 F C 2.510 178.174 175.800 -0.226 0.000 1.104 173 F CA 2.101 59.998 58.000 -0.171 0.000 1.232 173 F CB -0.496 38.423 39.000 -0.135 0.000 0.987 173 F HN 0.111 nan 8.300 nan 0.000 0.475 174 S N -1.784 113.671 115.700 -0.407 0.000 2.489 174 S HA -0.042 4.431 4.470 0.005 0.000 0.228 174 S C 1.819 176.349 174.600 -0.118 0.000 0.995 174 S CA 0.890 58.863 58.200 -0.378 0.000 0.934 174 S CB -0.455 62.381 63.200 -0.607 0.000 0.771 174 S HN 0.287 nan 8.310 nan 0.000 0.522 175 S N 0.929 116.543 115.700 -0.143 0.000 2.528 175 S HA 0.185 4.658 4.470 0.005 0.000 0.219 175 S C 1.683 176.304 174.600 0.035 0.000 0.985 175 S CA 0.356 58.553 58.200 -0.006 0.000 0.914 175 S CB -0.118 63.029 63.200 -0.088 0.000 0.776 175 S HN 0.409 nan 8.310 nan 0.000 0.526 176 V N 2.954 122.828 119.914 -0.066 0.000 2.287 176 V HA -0.127 3.996 4.120 0.005 0.000 0.248 176 V C -0.718 175.317 176.094 -0.099 0.000 1.053 176 V CA 1.810 64.057 62.300 -0.088 0.000 1.027 176 V CB -1.691 30.047 31.823 -0.141 0.000 0.646 176 V HN 0.316 nan 8.190 nan 0.000 0.447 177 P HA -0.150 nan 4.420 nan 0.000 0.218 177 P C 1.126 178.225 177.300 -0.334 0.000 1.148 177 P CA 1.512 64.445 63.100 -0.278 0.000 0.822 177 P CB -0.127 31.343 31.700 -0.383 0.000 0.784 178 W N -0.628 120.606 121.300 -0.111 0.000 2.584 178 W HA 0.079 4.741 4.660 0.004 0.000 0.264 178 W C 2.449 178.914 176.519 -0.090 0.000 1.264 178 W CA 0.507 57.795 57.345 -0.094 0.000 1.306 178 W CB -0.357 29.053 29.460 -0.083 0.000 1.110 178 W HN -0.106 nan 8.180 nan 0.000 0.606 179 R N -1.032 119.517 120.500 0.082 0.000 2.103 179 R HA 0.049 4.392 4.340 0.005 0.000 0.212 179 R C 1.738 178.027 176.300 -0.018 0.000 1.107 179 R CA 1.746 57.864 56.100 0.031 0.000 1.025 179 R CB -0.574 29.735 30.300 0.015 0.000 0.929 179 R HN 0.084 nan 8.270 nan 0.000 0.456 180 T N -2.476 112.047 114.554 -0.051 0.000 3.091 180 T HA 0.276 4.629 4.350 0.005 0.000 0.277 180 T C 0.764 175.403 174.700 -0.102 0.000 0.996 180 T CA -0.291 61.769 62.100 -0.066 0.000 0.897 180 T CB 0.955 69.790 68.868 -0.055 0.000 1.109 180 T HN 0.175 nan 8.240 nan 0.000 0.534 181 G N 1.140 109.852 108.800 -0.147 0.000 2.621 181 G HA2 0.448 4.411 3.960 0.005 0.000 0.271 181 G HA3 0.448 4.411 3.960 0.005 0.000 0.271 181 G C 0.849 175.637 174.900 -0.187 0.000 1.236 181 G CA 0.044 45.024 45.100 -0.201 0.000 0.958 181 G HN 0.648 nan 8.290 nan 0.000 0.512 182 V N -2.825 116.965 119.914 -0.206 0.000 3.497 182 V HA 0.398 4.521 4.120 0.005 0.000 0.272 182 V C 0.961 176.939 176.094 -0.192 0.000 1.474 182 V CA -0.115 62.085 62.300 -0.166 0.000 1.025 182 V CB -0.867 30.883 31.823 -0.123 0.000 0.820 182 V HN 0.390 nan 8.190 nan 0.000 0.437 183 L N 3.225 124.287 121.223 -0.269 0.000 2.439 183 L HA 0.385 4.728 4.340 0.005 0.000 0.269 183 L C 1.064 177.752 176.870 -0.303 0.000 1.179 183 L CA 0.430 55.105 54.840 -0.276 0.000 0.828 183 L CB 1.079 42.923 42.059 -0.358 0.000 1.106 183 L HN 0.505 nan 8.230 nan 0.000 0.467 184 S N 1.972 117.532 115.700 -0.234 0.000 2.568 184 S HA 0.096 4.569 4.470 0.005 0.000 0.282 184 S C -1.794 172.583 174.600 -0.373 0.000 1.338 184 S CA -1.046 57.005 58.200 -0.250 0.000 1.045 184 S CB 0.752 63.848 63.200 -0.174 0.000 0.873 184 S HN 0.437 nan 8.310 nan 0.000 0.516 185 P HA -0.179 nan 4.420 nan 0.000 0.216 185 P C 1.496 178.601 177.300 -0.326 0.000 1.154 185 P CA 1.453 64.225 63.100 -0.547 0.000 0.865 185 P CB 0.037 31.155 31.700 -0.970 0.000 0.789 186 K N -0.176 120.063 120.400 -0.270 0.000 2.020 186 K HA -0.170 4.153 4.320 0.005 0.000 0.212 186 K C 2.046 178.286 176.600 -0.600 0.000 1.050 186 K CA 1.654 57.770 56.287 -0.284 0.000 0.929 186 K CB -0.661 31.636 32.500 -0.339 0.000 0.714 186 K HN 0.050 nan 8.250 nan 0.000 0.443 187 I N 0.967 121.256 120.570 -0.468 0.000 2.286 187 I HA -0.279 3.894 4.170 0.005 0.000 0.248 187 I C 2.240 178.223 176.117 -0.224 0.000 1.115 187 I CA 1.262 62.377 61.300 -0.307 0.000 1.392 187 I CB -0.177 37.767 38.000 -0.094 0.000 1.065 187 I HN 0.213 nan 8.210 nan 0.000 0.418 188 K N 0.467 120.667 120.400 -0.333 0.000 2.057 188 K HA -0.182 4.141 4.320 0.005 0.000 0.207 188 K C 2.042 178.472 176.600 -0.283 0.000 1.049 188 K CA 1.191 57.221 56.287 -0.428 0.000 0.931 188 K CB -0.096 31.974 32.500 -0.717 0.000 0.714 188 K HN 0.256 nan 8.250 nan 0.000 0.440 189 E N 0.290 120.513 120.200 0.038 0.000 2.106 189 E HA -0.086 4.267 4.350 0.005 0.000 0.192 189 E C 0.960 177.698 176.600 0.229 0.000 0.984 189 E CA 0.643 57.226 56.400 0.304 0.000 0.806 189 E CB -0.165 29.793 29.700 0.431 0.000 0.750 189 E HN 0.054 nan 8.360 nan 0.000 0.458 193 C N 1.296 120.533 119.300 -0.104 0.000 2.425 193 C HA 0.000 4.463 4.460 0.005 0.000 0.277 193 C C 2.875 177.851 174.990 -0.025 0.000 1.280 193 C CA 1.701 60.720 59.018 0.002 0.000 1.744 193 C CB -1.305 26.505 27.740 0.116 0.000 1.989 193 C HN 0.636 nan 8.230 nan 0.000 0.491 194 A N 1.317 124.123 122.820 -0.023 0.000 1.877 194 A HA -0.154 4.169 4.320 0.005 0.000 0.216 194 A C 1.828 179.507 177.584 0.159 0.000 1.186 194 A CA 2.088 54.157 52.037 0.054 0.000 0.620 194 A CB -0.804 18.241 19.000 0.076 0.000 0.822 194 A HN 0.687 nan 8.150 nan 0.000 0.443 195 F N -0.082 119.971 119.950 0.173 0.000 2.293 195 F HA 0.070 4.601 4.527 0.006 0.000 0.297 195 F C 1.251 177.239 175.800 0.313 0.000 1.089 195 F CA 0.895 59.014 58.000 0.198 0.000 1.377 195 F CB -0.730 38.363 39.000 0.155 0.000 1.051 195 F HN 0.084 nan 8.300 nan 0.000 0.511 196 D N 1.343 121.929 120.400 0.311 0.000 2.178 196 D HA -0.041 4.602 4.640 0.005 0.000 0.202 196 D C 2.297 178.760 176.300 0.272 0.000 0.974 196 D CA 1.543 55.796 54.000 0.423 0.000 0.841 196 D CB -0.304 40.660 40.800 0.273 0.000 0.953 196 D HN 0.454 nan 8.370 nan 0.000 0.478 197 A N 0.255 123.183 122.820 0.180 0.000 2.123 197 A HA 0.022 4.345 4.320 0.005 0.000 0.214 197 A C 1.373 179.044 177.584 0.146 0.000 1.152 197 A CA 0.105 52.217 52.037 0.125 0.000 0.728 197 A CB -0.104 18.937 19.000 0.069 0.000 0.814 197 A HN 0.132 nan 8.150 nan 0.000 0.464 198 S N -0.084 115.739 115.700 0.205 0.000 2.558 198 S HA 0.260 4.733 4.470 0.005 0.000 0.293 198 S C 1.421 176.132 174.600 0.184 0.000 1.292 198 S CA 0.164 58.481 58.200 0.194 0.000 1.063 198 S CB 0.727 64.071 63.200 0.241 0.000 0.831 198 S HN 0.854 nan 8.310 nan 0.000 0.499 199 A N 3.820 126.723 122.820 0.138 0.000 2.076 199 A HA -0.059 4.264 4.320 0.005 0.000 0.220 199 A C 2.230 179.900 177.584 0.143 0.000 1.160 199 A CA 1.970 54.080 52.037 0.121 0.000 0.653 199 A CB -1.289 17.767 19.000 0.093 0.000 0.801 199 A HN 1.120 nan 8.150 nan 0.000 0.455 200 T N -5.086 109.572 114.554 0.172 0.000 3.118 200 T HA 0.009 4.363 4.350 0.005 0.000 0.260 200 T C 1.428 176.289 174.700 0.269 0.000 1.139 200 T CA 1.556 63.765 62.100 0.183 0.000 1.085 200 T CB -0.176 68.788 68.868 0.161 0.000 0.934 200 T HN 0.575 nan 8.240 nan 0.000 0.518 201 H N 0.511 119.677 119.070 0.160 0.000 2.027 201 H HA 0.460 5.019 4.556 0.005 0.000 0.209 201 H C 0.666 176.114 175.328 0.199 0.000 0.903 201 H CA -0.155 56.013 56.048 0.201 0.000 1.078 201 H CB 0.066 29.997 29.762 0.283 0.000 1.248 201 H HN 0.171 nan 8.280 nan 0.000 0.432 202 L N 1.283 122.609 121.223 0.173 0.000 3.762 202 L HA -0.282 4.061 4.340 0.005 0.000 0.460 202 L C -0.911 175.944 176.870 -0.026 0.000 1.255 202 L CA 0.359 55.238 54.840 0.066 0.000 0.783 202 L CB -1.538 40.554 42.059 0.054 0.000 1.600 202 L HN 0.375 nan 8.230 nan 0.000 0.862 203 Y N -0.507 119.660 120.300 -0.222 0.000 2.627 203 Y HA 0.346 4.899 4.550 0.005 0.000 0.347 203 Y C 1.170 176.962 175.900 -0.179 0.000 1.099 203 Y CA -0.063 57.838 58.100 -0.332 0.000 1.408 203 Y CB 0.703 38.815 38.460 -0.580 0.000 1.247 203 Y HN 0.060 nan 8.280 nan 0.000 0.506 204 V N 7.759 127.370 119.914 -0.504 0.000 2.295 204 V HA -0.189 3.935 4.120 0.005 0.000 0.246 204 V C -0.692 175.108 176.094 -0.489 0.000 1.049 204 V CA 1.893 63.964 62.300 -0.382 0.000 1.024 204 V CB -1.327 30.342 31.823 -0.257 0.000 0.648 204 V HN 0.566 nan 8.190 nan 0.000 0.447 205 P HA -0.121 nan 4.420 nan 0.000 0.215 205 P C 1.695 178.680 177.300 -0.525 0.000 1.153 205 P CA 1.875 64.619 63.100 -0.593 0.000 0.853 205 P CB -0.292 31.008 31.700 -0.666 0.000 0.788 206 G N -0.137 108.338 108.800 -0.543 0.000 2.404 206 G HA2 -0.220 3.744 3.960 0.005 0.000 0.214 206 G HA3 -0.220 3.744 3.960 0.005 0.000 0.214 206 G C 1.446 176.362 174.900 0.026 0.000 1.189 206 G CA 0.430 45.513 45.100 -0.029 0.000 0.789 206 G HN 0.189 nan 8.290 nan 0.000 0.533 207 L N 0.935 122.152 121.223 -0.009 0.000 2.013 207 L HA -0.027 4.316 4.340 0.005 0.000 0.212 207 L C 2.650 179.506 176.870 -0.024 0.000 1.073 207 L CA 2.483 57.338 54.840 0.025 0.000 0.753 207 L CB -0.585 41.471 42.059 -0.005 0.000 0.890 207 L HN 0.263 nan 8.230 nan 0.000 0.432 208 K N -0.811 119.523 120.400 -0.108 0.000 2.026 208 K HA -0.199 4.124 4.320 0.005 0.000 0.208 208 K C 2.129 178.654 176.600 -0.124 0.000 1.048 208 K CA 1.945 58.172 56.287 -0.100 0.000 0.929 208 K CB -0.279 32.156 32.500 -0.109 0.000 0.713 208 K HN 0.463 nan 8.250 nan 0.000 0.439 209 L N -1.126 119.950 121.223 -0.244 0.000 2.156 209 L HA -0.055 4.288 4.340 0.005 0.000 0.208 209 L C 1.988 178.616 176.870 -0.403 0.000 1.095 209 L CA 1.617 56.237 54.840 -0.366 0.000 0.770 209 L CB -0.893 40.805 42.059 -0.601 0.000 0.914 209 L HN 0.147 nan 8.230 nan 0.000 0.439 210 H N 0.119 119.103 119.070 -0.143 0.000 2.470 210 H HA 0.130 4.689 4.556 0.005 0.000 0.289 210 H C 2.378 177.732 175.328 0.043 0.000 1.033 210 H CA 1.710 57.740 56.048 -0.029 0.000 1.331 210 H CB 0.132 29.935 29.762 0.068 0.000 1.414 210 H HN 0.420 nan 8.280 nan 0.000 0.545 211 I N 0.519 121.155 120.570 0.110 0.000 2.179 211 I HA -0.252 3.921 4.170 0.005 0.000 0.242 211 I C 2.889 179.032 176.117 0.044 0.000 1.088 211 I CA 0.948 62.304 61.300 0.093 0.000 1.357 211 I CB -0.167 37.863 38.000 0.050 0.000 1.051 211 I HN 0.091 nan 8.210 nan 0.000 0.409 212 R N 1.040 121.530 120.500 -0.017 0.000 2.096 212 R HA -0.216 4.127 4.340 0.005 0.000 0.240 212 R C 2.127 178.381 176.300 -0.077 0.000 1.139 212 R CA 2.039 58.113 56.100 -0.044 0.000 0.952 212 R CB -0.181 30.083 30.300 -0.061 0.000 0.854 212 R HN 0.382 nan 8.270 nan 0.000 0.436 213 N N 0.452 119.096 118.700 -0.094 0.000 2.084 213 N HA -0.149 4.594 4.740 0.005 0.000 0.190 213 N C 1.631 177.034 175.510 -0.179 0.000 1.030 213 N CA 1.592 54.536 53.050 -0.176 0.000 0.849 213 N CB -0.543 37.937 38.487 -0.013 0.000 1.012 213 N HN 0.310 nan 8.380 nan 0.000 0.423 214 A N 1.349 124.210 122.820 0.068 0.000 1.902 214 A HA -0.068 4.255 4.320 0.005 0.000 0.217 214 A C 2.399 180.026 177.584 0.072 0.000 1.181 214 A CA 1.018 53.135 52.037 0.134 0.000 0.623 214 A CB -0.858 18.287 19.000 0.242 0.000 0.818 214 A HN 0.224 nan 8.150 nan 0.000 0.443 215 L N -1.148 120.103 121.223 0.046 0.000 2.079 215 L HA -0.192 4.151 4.340 0.005 0.000 0.210 215 L C 2.771 179.631 176.870 -0.018 0.000 1.081 215 L CA 1.772 56.631 54.840 0.031 0.000 0.752 215 L CB -0.419 41.652 42.059 0.020 0.000 0.896 215 L HN 0.457 nan 8.230 nan 0.000 0.433 216 R N -0.604 119.824 120.500 -0.120 0.000 2.120 216 R HA -0.182 4.161 4.340 0.005 0.000 0.234 216 R C 1.429 177.654 176.300 -0.124 0.000 1.123 216 R CA 1.337 57.328 56.100 -0.182 0.000 0.975 216 R CB -0.031 30.064 30.300 -0.343 0.000 0.866 216 R HN 0.272 nan 8.270 nan 0.000 0.446 217 Y N -0.704 119.626 120.300 0.050 0.000 2.470 217 Y HA 0.310 4.863 4.550 0.004 0.000 0.284 217 Y C 1.316 177.218 175.900 0.004 0.000 1.188 217 Y CA 0.130 58.249 58.100 0.032 0.000 1.269 217 Y CB 0.566 39.043 38.460 0.028 0.000 1.094 217 Y HN 0.346 nan 8.280 nan 0.000 0.518 218 G N -0.739 108.137 108.800 0.127 0.000 2.163 218 G HA2 -0.136 3.827 3.960 0.005 0.000 0.213 218 G HA3 -0.136 3.827 3.960 0.005 0.000 0.213 218 G C 0.461 175.414 174.900 0.088 0.000 0.991 218 G CA -0.255 44.900 45.100 0.090 0.000 0.653 218 G HN 0.612 nan 8.290 nan 0.000 0.518 219 A N 0.588 123.469 122.820 0.103 0.000 2.483 219 A HA 0.662 4.986 4.320 0.005 0.000 0.238 219 A C 1.056 178.715 177.584 0.125 0.000 1.070 219 A CA 1.363 53.501 52.037 0.169 0.000 0.770 219 A CB 0.180 19.358 19.000 0.296 0.000 1.008 219 A HN 1.800 nan 8.150 nan 0.000 0.497 220 T N -1.233 113.390 114.554 0.114 0.000 2.912 220 T HA 0.577 4.930 4.350 0.005 0.000 0.280 220 T C 1.302 176.015 174.700 0.022 0.000 0.989 220 T CA -0.091 62.039 62.100 0.049 0.000 0.995 220 T CB 1.341 70.220 68.868 0.020 0.000 1.077 220 T HN 1.276 nan 8.240 nan 0.000 0.531 221 A N 0.629 123.441 122.820 -0.014 0.000 1.948 221 A HA -0.106 4.217 4.320 0.005 0.000 0.220 221 A C 2.115 179.638 177.584 -0.101 0.000 1.177 221 A CA 1.930 53.942 52.037 -0.040 0.000 0.636 221 A CB -1.105 17.870 19.000 -0.042 0.000 0.815 221 A HN 0.913 nan 8.150 nan 0.000 0.449 222 E N -0.042 120.046 120.200 -0.186 0.000 2.107 222 E HA -0.105 4.248 4.350 0.005 0.000 0.191 222 E C 1.937 178.348 176.600 -0.315 0.000 0.982 222 E CA 1.312 57.473 56.400 -0.399 0.000 0.809 222 E CB -0.230 28.952 29.700 -0.864 0.000 0.756 222 E HN 0.765 nan 8.360 nan 0.000 0.459 223 E N 0.163 120.270 120.200 -0.155 0.000 2.077 223 E HA -0.102 4.251 4.350 0.005 0.000 0.193 223 E C 0.547 177.041 176.600 -0.177 0.000 0.989 223 E CA 0.348 56.707 56.400 -0.069 0.000 0.800 223 E CB -0.032 29.742 29.700 0.124 0.000 0.746 223 E HN 0.166 nan 8.360 nan 0.000 0.452 227 L N 1.983 123.063 121.223 -0.239 0.000 1.990 227 L HA -0.165 4.178 4.340 0.005 0.000 0.213 227 L C 2.209 178.992 176.870 -0.145 0.000 1.072 227 L CA 1.783 56.472 54.840 -0.251 0.000 0.755 227 L CB -0.245 41.586 42.059 -0.380 0.000 0.889 227 L HN 0.296 nan 8.230 nan 0.000 0.432 228 L N -0.420 120.737 121.223 -0.110 0.000 2.042 228 L HA -0.268 4.075 4.340 0.005 0.000 0.210 228 L C 2.563 179.393 176.870 -0.067 0.000 1.076 228 L CA 1.772 56.575 54.840 -0.062 0.000 0.749 228 L CB -0.774 41.262 42.059 -0.039 0.000 0.893 228 L HN 0.396 nan 8.230 nan 0.000 0.432 229 E N 0.369 120.514 120.200 -0.092 0.000 2.058 229 E HA -0.250 4.103 4.350 0.005 0.000 0.194 229 E C 2.221 178.702 176.600 -0.198 0.000 0.997 229 E CA 1.499 57.819 56.400 -0.133 0.000 0.801 229 E CB -0.204 29.417 29.700 -0.131 0.000 0.746 229 E HN 0.496 nan 8.360 nan 0.000 0.450 230 I N 0.636 121.108 120.570 -0.165 0.000 2.163 230 I HA -0.239 3.934 4.170 0.005 0.000 0.240 230 I C 2.355 178.398 176.117 -0.123 0.000 1.081 230 I CA 0.826 62.029 61.300 -0.162 0.000 1.353 230 I CB -0.204 37.711 38.000 -0.141 0.000 1.054 230 I HN -0.026 nan 8.210 nan 0.000 0.407 231 V N 0.141 120.007 119.914 -0.080 0.000 2.626 231 V HA -0.217 3.906 4.120 0.005 0.000 0.252 231 V C 2.329 178.414 176.094 -0.016 0.000 1.067 231 V CA 1.851 64.136 62.300 -0.025 0.000 1.081 231 V CB -0.570 31.260 31.823 0.012 0.000 0.686 231 V HN 0.377 nan 8.190 nan 0.000 0.468 232 S N -0.107 115.571 115.700 -0.036 0.000 2.507 232 S HA -0.081 4.392 4.470 0.005 0.000 0.235 232 S C 1.800 176.432 174.600 0.054 0.000 0.988 232 S CA 0.933 59.156 58.200 0.038 0.000 0.944 232 S CB 0.026 63.289 63.200 0.105 0.000 0.762 232 S HN 0.463 nan 8.310 nan 0.000 0.526 233 V N 2.123 121.964 119.914 -0.121 0.000 3.129 233 V HA -0.073 4.050 4.120 0.005 0.000 0.259 233 V C 2.628 178.730 176.094 0.013 0.000 1.116 233 V CA 1.646 63.899 62.300 -0.078 0.000 1.127 233 V CB -1.254 30.444 31.823 -0.208 0.000 0.742 233 V HN 0.714 nan 8.190 nan 0.000 0.474 234 T N -1.408 113.090 114.554 -0.093 0.000 3.051 234 T HA -0.060 4.293 4.350 0.005 0.000 0.269 234 T C 1.932 176.383 174.700 -0.414 0.000 1.127 234 T CA 1.160 63.026 62.100 -0.390 0.000 1.107 234 T CB -0.408 68.324 68.868 -0.228 0.000 0.898 234 T HN 0.448 nan 8.240 nan 0.000 0.517 235 G N 1.412 110.157 108.800 -0.091 0.000 2.479 235 G HA2 -0.128 3.835 3.960 0.005 0.000 0.220 235 G HA3 -0.128 3.835 3.960 0.005 0.000 0.220 235 G C 1.275 176.168 174.900 -0.010 0.000 1.115 235 G CA 0.622 45.713 45.100 -0.015 0.000 0.757 235 G HN 0.538 nan 8.290 nan 0.000 0.560 236 I N 0.830 121.408 120.570 0.013 0.000 2.657 236 I HA -0.167 4.006 4.170 0.005 0.000 0.261 236 I C 2.224 178.350 176.117 0.016 0.000 1.212 236 I CA 0.726 62.082 61.300 0.094 0.000 1.453 236 I CB -0.184 37.951 38.000 0.225 0.000 1.092 236 I HN 0.207 nan 8.210 nan 0.000 0.452 237 H N -0.182 118.803 119.070 -0.141 0.000 2.457 237 H HA -0.026 4.534 4.556 0.005 0.000 0.297 237 H C 2.291 177.492 175.328 -0.213 0.000 1.092 237 H CA 0.985 56.791 56.048 -0.403 0.000 1.309 237 H CB -1.073 28.212 29.762 -0.796 0.000 1.382 237 H HN 0.420 nan 8.280 nan 0.000 0.535 238 G N 0.427 109.229 108.800 0.004 0.000 2.418 238 G HA2 -0.200 3.763 3.960 0.005 0.000 0.217 238 G HA3 -0.200 3.763 3.960 0.005 0.000 0.217 238 G C 2.013 176.894 174.900 -0.031 0.000 1.158 238 G CA 1.252 46.351 45.100 -0.001 0.000 0.771 238 G HN 0.542 nan 8.290 nan 0.000 0.545 239 A N 0.788 123.586 122.820 -0.037 0.000 1.902 239 A HA 0.001 4.324 4.320 0.005 0.000 0.217 239 A C 2.157 179.629 177.584 -0.188 0.000 1.181 239 A CA 1.922 53.901 52.037 -0.096 0.000 0.623 239 A CB -0.375 18.621 19.000 -0.007 0.000 0.818 239 A HN 0.457 nan 8.150 nan 0.000 0.443 240 E N -0.782 119.299 120.200 -0.199 0.000 2.051 240 E HA -0.187 4.166 4.350 0.005 0.000 0.192 240 E C 1.973 178.514 176.600 -0.098 0.000 0.991 240 E CA 1.260 57.515 56.400 -0.241 0.000 0.799 240 E CB -0.261 29.396 29.700 -0.072 0.000 0.748 240 E HN 0.512 nan 8.360 nan 0.000 0.449 241 L N 0.521 121.737 121.223 -0.011 0.000 2.017 241 L HA -0.053 4.290 4.340 0.005 0.000 0.208 241 L C 2.169 179.022 176.870 -0.028 0.000 1.073 241 L CA 2.338 57.191 54.840 0.022 0.000 0.745 241 L CB -0.852 41.244 42.059 0.061 0.000 0.894 241 L HN 0.102 nan 8.230 nan 0.000 0.432 242 G N -1.434 107.335 108.800 -0.052 0.000 2.421 242 G HA2 -0.111 3.852 3.960 0.005 0.000 0.217 242 G HA3 -0.111 3.852 3.960 0.005 0.000 0.217 242 G C 1.577 176.431 174.900 -0.077 0.000 1.143 242 G CA 0.655 45.720 45.100 -0.058 0.000 0.784 242 G HN 0.645 nan 8.290 nan 0.000 0.541 243 A N 1.763 124.516 122.820 -0.112 0.000 1.877 243 A HA 0.040 4.363 4.320 0.005 0.000 0.216 243 A C 0.716 178.250 177.584 -0.084 0.000 1.186 243 A CA 1.970 53.937 52.037 -0.118 0.000 0.620 243 A CB -1.131 17.761 19.000 -0.179 0.000 0.822 243 A HN 0.377 nan 8.150 nan 0.000 0.443 244 P HA -0.063 nan 4.420 nan 0.000 0.219 244 P C 1.384 178.660 177.300 -0.039 0.000 1.150 244 P CA 0.694 63.763 63.100 -0.052 0.000 0.814 244 P CB -0.116 31.556 31.700 -0.047 0.000 0.787 245 L N -1.486 119.714 121.223 -0.039 0.000 2.093 245 L HA -0.134 4.209 4.340 0.005 0.000 0.208 245 L C 2.322 179.174 176.870 -0.030 0.000 1.085 245 L CA 0.856 55.678 54.840 -0.029 0.000 0.755 245 L CB -0.958 41.086 42.059 -0.026 0.000 0.904 245 L HN 0.005 nan 8.230 nan 0.000 0.435 246 L N 0.036 121.236 121.223 -0.038 0.000 2.017 246 L HA -0.202 4.141 4.340 0.005 0.000 0.208 246 L C 2.400 179.251 176.870 -0.031 0.000 1.073 246 L CA 1.813 56.631 54.840 -0.037 0.000 0.745 246 L CB -0.582 41.447 42.059 -0.049 0.000 0.894 246 L HN 0.202 nan 8.230 nan 0.000 0.432 247 E N -0.389 119.792 120.200 -0.032 0.000 2.085 247 E HA -0.254 4.099 4.350 0.005 0.000 0.194 247 E C 2.143 178.733 176.600 -0.018 0.000 0.994 247 E CA 1.245 57.631 56.400 -0.023 0.000 0.801 247 E CB -0.316 29.371 29.700 -0.022 0.000 0.743 247 E HN 0.669 nan 8.360 nan 0.000 0.453 248 A N 1.503 124.311 122.820 -0.019 0.000 1.883 248 A HA -0.179 4.144 4.320 0.005 0.000 0.217 248 A C 2.398 179.974 177.584 -0.013 0.000 1.186 248 A CA 1.931 53.959 52.037 -0.015 0.000 0.624 248 A CB -0.677 18.313 19.000 -0.015 0.000 0.822 248 A HN 0.313 nan 8.150 nan 0.000 0.444 249 A N -0.545 122.265 122.820 -0.016 0.000 1.933 249 A HA 0.005 4.328 4.320 0.005 0.000 0.218 249 A C 2.167 179.743 177.584 -0.013 0.000 1.175 249 A CA 1.461 53.489 52.037 -0.014 0.000 0.628 249 A CB -0.542 18.448 19.000 -0.017 0.000 0.814 249 A HN 0.474 nan 8.150 nan 0.000 0.444 250 L N -0.682 120.532 121.223 -0.014 0.000 2.093 250 L HA -0.165 4.178 4.340 0.005 0.000 0.208 250 L C 2.806 179.671 176.870 -0.009 0.000 1.085 250 L CA 1.427 56.259 54.840 -0.012 0.000 0.755 250 L CB -0.400 41.651 42.059 -0.014 0.000 0.904 250 L HN 0.243 nan 8.230 nan 0.000 0.435 251 K N -0.426 119.968 120.400 -0.009 0.000 2.097 251 K HA -0.129 4.194 4.320 0.005 0.000 0.206 251 K C 2.142 178.739 176.600 -0.006 0.000 1.049 251 K CA 1.104 57.387 56.287 -0.006 0.000 0.933 251 K CB -0.439 32.058 32.500 -0.006 0.000 0.717 251 K HN 0.365 nan 8.250 nan 0.000 0.442 252 R N 0.104 120.600 120.500 -0.007 0.000 2.075 252 R HA 0.023 4.366 4.340 0.005 0.000 0.232 252 R C 2.555 178.851 176.300 -0.006 0.000 1.126 252 R CA 1.649 57.745 56.100 -0.006 0.000 0.963 252 R CB -0.248 30.047 30.300 -0.007 0.000 0.858 252 R HN 0.223 nan 8.270 nan 0.000 0.435 253 S N -0.678 115.018 115.700 -0.007 0.000 2.481 253 S HA 0.096 4.569 4.470 0.005 0.000 0.231 253 S C 0.668 175.265 174.600 -0.005 0.000 0.996 253 S CA 0.714 58.910 58.200 -0.006 0.000 0.942 253 S CB 0.624 63.819 63.200 -0.008 0.000 0.768 253 S HN 0.628 nan 8.310 nan 0.000 0.520 254 G N 0.000 108.797 108.800 -0.005 0.000 5.446 254 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 254 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 254 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925