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 3ne2_1_F DATA FIRST_RESID 2 DATA SEQUENCE TMTLAKRFTA EVVGTFILVF FGPGAAVITL MIANGADKPN EFNIGIGALG DATA SEQUENCE GLGDWFAIGM AFALAIAAVI YSLGRISGAH INPAVTIALW SIGRFPGREV DATA SEQUENCE VPYIVAQFIG AALGSLLFLA CVGPAAATVG GLGATAPFPG IGYGQAILTE DATA SEQUENCE AIGTFLLMLV IMGVAVDERA PPGFAGLVIG LTVGGIITTI GNITGSSLNP DATA SEQUENCE ARTFGPYLGD SLMGINLWQY FPIYVIGPIV GAVAAAWLYN YLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.049 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 M N 1.938 121.575 119.600 0.062 0.000 2.508 3 M HA 0.484 4.819 4.480 -0.240 0.000 0.327 3 M C 0.780 177.122 176.300 0.069 0.000 1.160 3 M CA -0.503 54.834 55.300 0.061 0.000 0.980 3 M CB 1.330 33.970 32.600 0.066 0.000 1.693 3 M HN 1.102 nan 8.290 nan 0.000 0.452 4 T N 1.129 115.717 114.554 0.058 0.000 2.939 4 T HA 0.016 4.222 4.350 -0.240 0.000 0.319 4 T C 1.257 176.009 174.700 0.086 0.000 1.082 4 T CA -0.138 61.996 62.100 0.057 0.000 1.133 4 T CB 0.306 69.199 68.868 0.040 0.000 1.019 4 T HN 0.608 nan 8.240 nan 0.000 0.548 5 L N 5.115 126.392 121.223 0.091 0.000 2.081 5 L HA 0.017 4.213 4.340 -0.240 0.000 0.212 5 L C 2.660 179.630 176.870 0.166 0.000 1.080 5 L CA 2.620 57.546 54.840 0.145 0.000 0.754 5 L CB -1.335 40.791 42.059 0.110 0.000 0.893 5 L HN 0.906 nan 8.230 nan 0.000 0.433 6 A N -0.712 122.164 122.820 0.094 0.000 1.917 6 A HA -0.278 3.898 4.320 -0.240 0.000 0.219 6 A C 2.395 180.058 177.584 0.131 0.000 1.182 6 A CA 2.245 54.325 52.037 0.072 0.000 0.633 6 A CB -0.539 18.473 19.000 0.020 0.000 0.819 6 A HN 0.554 nan 8.150 nan 0.000 0.448 7 K N -1.162 119.303 120.400 0.110 0.000 2.243 7 K HA 0.026 4.202 4.320 -0.240 0.000 0.201 7 K C 2.213 178.879 176.600 0.110 0.000 1.051 7 K CA 0.750 57.096 56.287 0.099 0.000 0.970 7 K CB -0.038 32.504 32.500 0.070 0.000 0.755 7 K HN 0.392 nan 8.250 nan 0.000 0.465 8 R N -0.461 120.125 120.500 0.144 0.000 2.153 8 R HA -0.037 4.159 4.340 -0.240 0.000 0.218 8 R C 1.982 178.305 176.300 0.038 0.000 1.072 8 R CA 0.759 56.935 56.100 0.126 0.000 0.990 8 R CB -0.159 30.295 30.300 0.258 0.000 0.889 8 R HN 0.133 nan 8.270 nan 0.000 0.452 9 F N 1.789 121.733 119.950 -0.010 0.000 2.075 9 F HA -0.251 4.130 4.527 -0.242 0.000 0.297 9 F C 2.571 178.328 175.800 -0.072 0.000 1.113 9 F CA 2.113 60.078 58.000 -0.060 0.000 1.218 9 F CB -0.420 38.587 39.000 0.012 0.000 0.984 9 F HN 0.000 nan 8.300 nan 0.000 0.472 10 T N -1.447 113.236 114.554 0.215 0.000 2.915 10 T HA -0.019 4.187 4.350 -0.240 0.000 0.269 10 T C 2.027 176.716 174.700 -0.018 0.000 1.071 10 T CA 0.816 62.981 62.100 0.109 0.000 1.132 10 T CB -0.897 68.053 68.868 0.137 0.000 0.878 10 T HN 0.290 nan 8.240 nan 0.000 0.479 11 A N 1.794 124.598 122.820 -0.028 0.000 1.898 11 A HA -0.033 4.143 4.320 -0.240 0.000 0.216 11 A C 2.450 179.961 177.584 -0.122 0.000 1.181 11 A CA 1.195 53.201 52.037 -0.051 0.000 0.620 11 A CB -0.484 18.503 19.000 -0.021 0.000 0.819 11 A HN 0.418 nan 8.150 nan 0.000 0.442 12 E N -0.057 119.989 120.200 -0.257 0.000 2.204 12 E HA -0.078 4.128 4.350 -0.240 0.000 0.194 12 E C 2.158 178.605 176.600 -0.254 0.000 0.989 12 E CA 0.996 57.191 56.400 -0.343 0.000 0.824 12 E CB -0.336 28.968 29.700 -0.659 0.000 0.756 12 E HN 0.414 nan 8.360 nan 0.000 0.477 13 V N 0.723 120.478 119.914 -0.265 0.000 2.229 13 V HA -0.212 3.764 4.120 -0.240 0.000 0.243 13 V C 2.540 178.635 176.094 0.003 0.000 1.042 13 V CA 1.403 63.615 62.300 -0.146 0.000 1.000 13 V CB -0.641 31.100 31.823 -0.137 0.000 0.637 13 V HN 0.058 nan 8.190 nan 0.000 0.446 14 V N 1.037 120.944 119.914 -0.010 0.000 2.568 14 V HA -0.207 3.769 4.120 -0.240 0.000 0.253 14 V C 2.482 178.667 176.094 0.151 0.000 1.072 14 V CA 2.095 64.424 62.300 0.048 0.000 1.084 14 V CB -1.449 30.368 31.823 -0.009 0.000 0.676 14 V HN 0.634 nan 8.190 nan 0.000 0.469 15 G N -0.181 108.660 108.800 0.068 0.000 2.404 15 G HA2 -0.172 3.644 3.960 -0.240 0.000 0.214 15 G HA3 -0.172 3.644 3.960 -0.240 0.000 0.214 15 G C 1.645 176.599 174.900 0.090 0.000 1.189 15 G CA 1.232 46.370 45.100 0.063 0.000 0.789 15 G HN 0.482 nan 8.290 nan 0.000 0.533 16 T N 0.921 115.520 114.554 0.074 0.000 2.995 16 T HA -0.054 4.152 4.350 -0.240 0.000 0.269 16 T C 1.870 176.647 174.700 0.129 0.000 1.091 16 T CA 0.835 62.981 62.100 0.076 0.000 1.128 16 T CB -0.212 68.680 68.868 0.040 0.000 0.891 16 T HN 0.293 nan 8.240 nan 0.000 0.492 17 F N 1.809 121.792 119.950 0.056 0.000 2.102 17 F HA -0.030 4.352 4.527 -0.241 0.000 0.298 17 F C 1.848 177.755 175.800 0.179 0.000 1.105 17 F CA 1.113 59.179 58.000 0.110 0.000 1.239 17 F CB -0.393 38.658 39.000 0.085 0.000 0.991 17 F HN 0.039 nan 8.300 nan 0.000 0.474 18 I N -0.101 120.506 120.570 0.063 0.000 2.315 18 I HA -0.231 3.795 4.170 -0.240 0.000 0.248 18 I C 2.296 178.444 176.117 0.053 0.000 1.117 18 I CA 0.840 62.160 61.300 0.034 0.000 1.404 18 I CB -0.493 37.569 38.000 0.102 0.000 1.071 18 I HN 0.296 nan 8.210 nan 0.000 0.419 19 L N 0.979 122.216 121.223 0.022 0.000 2.013 19 L HA -0.181 4.015 4.340 -0.240 0.000 0.212 19 L C 2.414 179.237 176.870 -0.078 0.000 1.073 19 L CA 2.253 57.092 54.840 -0.002 0.000 0.753 19 L CB -0.650 41.438 42.059 0.049 0.000 0.890 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 V N -3.685 116.188 119.914 -0.068 0.000 3.129 20 V HA -0.077 3.899 4.120 -0.240 0.000 0.259 20 V C 2.245 178.194 176.094 -0.242 0.000 1.116 20 V CA 1.186 63.408 62.300 -0.130 0.000 1.127 20 V CB -1.279 30.511 31.823 -0.055 0.000 0.742 20 V HN 0.433 nan 8.190 nan 0.000 0.474 21 F N 0.979 120.713 119.950 -0.360 0.000 2.118 21 F HA 0.176 4.559 4.527 -0.241 0.000 0.293 21 F C 1.880 177.400 175.800 -0.467 0.000 1.102 21 F CA 1.602 59.341 58.000 -0.436 0.000 1.247 21 F CB -0.113 38.504 39.000 -0.639 0.000 1.017 21 F HN 0.143 nan 8.300 nan 0.000 0.475 22 F N -0.115 119.788 119.950 -0.077 0.000 2.317 22 F HA 0.192 4.575 4.527 -0.240 0.000 0.290 22 F C 2.543 178.068 175.800 -0.458 0.000 1.075 22 F CA 0.871 58.800 58.000 -0.119 0.000 1.380 22 F CB -1.199 37.780 39.000 -0.035 0.000 1.093 22 F HN 0.015 nan 8.300 nan 0.000 0.524 23 G N 1.378 109.842 108.800 -0.559 0.000 2.604 23 G HA2 -0.207 3.608 3.960 -0.240 0.000 0.216 23 G HA3 -0.207 3.608 3.960 -0.240 0.000 0.216 23 G C -0.911 173.285 174.900 -1.173 0.000 1.265 23 G CA 0.862 44.989 45.100 -1.621 0.000 0.804 23 G HN 0.171 nan 8.290 nan 0.000 0.579 24 P HA 0.060 nan 4.420 nan 0.000 0.226 24 P C 1.896 178.854 177.300 -0.570 0.000 1.153 24 P CA 1.298 64.200 63.100 -0.330 0.000 0.777 24 P CB -0.281 31.284 31.700 -0.226 0.000 0.794 25 G N 0.535 108.807 108.800 -0.881 0.000 2.422 25 G HA2 -0.235 3.581 3.960 -0.240 0.000 0.218 25 G HA3 -0.235 3.581 3.960 -0.240 0.000 0.218 25 G C 1.613 176.164 174.900 -0.582 0.000 1.146 25 G CA 0.807 45.045 45.100 -1.436 0.000 0.769 25 G HN 0.300 nan 8.290 nan 0.000 0.547 26 A N 1.275 123.900 122.820 -0.324 0.000 1.902 26 A HA 0.267 4.443 4.320 -0.240 0.000 0.217 26 A C 2.832 180.339 177.584 -0.129 0.000 1.181 26 A CA 2.194 54.149 52.037 -0.137 0.000 0.623 26 A CB -0.831 18.125 19.000 -0.075 0.000 0.818 26 A HN 0.778 nan 8.150 nan 0.000 0.443 27 A N -0.478 122.260 122.820 -0.137 0.000 1.908 27 A HA -0.050 4.126 4.320 -0.240 0.000 0.218 27 A C 2.251 179.746 177.584 -0.148 0.000 1.181 27 A CA 1.932 53.895 52.037 -0.123 0.000 0.627 27 A CB -1.017 17.960 19.000 -0.039 0.000 0.818 27 A HN 0.393 nan 8.150 nan 0.000 0.445 28 V N 0.493 120.297 119.914 -0.184 0.000 2.233 28 V HA -0.265 3.711 4.120 -0.240 0.000 0.247 28 V C 2.442 178.502 176.094 -0.056 0.000 1.050 28 V CA 1.960 64.186 62.300 -0.123 0.000 1.010 28 V CB -0.610 31.136 31.823 -0.128 0.000 0.637 28 V HN 0.539 nan 8.190 nan 0.000 0.444 29 I N 0.223 120.779 120.570 -0.023 0.000 2.361 29 I HA -0.194 3.832 4.170 -0.240 0.000 0.251 29 I C 2.518 178.610 176.117 -0.041 0.000 1.133 29 I CA 1.816 63.117 61.300 0.002 0.000 1.413 29 I CB -1.523 36.500 38.000 0.039 0.000 1.073 29 I HN 0.402 nan 8.210 nan 0.000 0.424 30 T N 1.777 116.285 114.554 -0.076 0.000 2.652 30 T HA -0.188 4.018 4.350 -0.240 0.000 0.267 30 T C 2.140 176.778 174.700 -0.103 0.000 1.039 30 T CA 1.310 63.348 62.100 -0.105 0.000 1.153 30 T CB -0.512 68.251 68.868 -0.175 0.000 0.863 30 T HN 0.235 nan 8.240 nan 0.000 0.428 31 L N -0.009 121.148 121.223 -0.110 0.000 2.042 31 L HA -0.101 4.095 4.340 -0.240 0.000 0.210 31 L C 2.795 179.625 176.870 -0.067 0.000 1.076 31 L CA 1.362 56.145 54.840 -0.095 0.000 0.749 31 L CB -0.480 41.521 42.059 -0.097 0.000 0.893 31 L HN 0.312 nan 8.230 nan 0.000 0.432 32 M N -0.313 119.255 119.600 -0.054 0.000 2.099 32 M HA -0.202 4.134 4.480 -0.240 0.000 0.262 32 M C 2.336 178.614 176.300 -0.038 0.000 1.067 32 M CA 1.894 57.170 55.300 -0.040 0.000 1.124 32 M CB -0.352 32.231 32.600 -0.028 0.000 1.353 32 M HN 0.333 nan 8.290 nan 0.000 0.410 33 I N -2.339 118.208 120.570 -0.038 0.000 2.617 33 I HA 0.016 4.042 4.170 -0.240 0.000 0.256 33 I C 2.101 178.197 176.117 -0.035 0.000 1.167 33 I CA 1.238 62.519 61.300 -0.033 0.000 1.469 33 I CB -0.479 37.504 38.000 -0.028 0.000 1.098 33 I HN 0.067 nan 8.210 nan 0.000 0.436 34 A N 1.219 124.012 122.820 -0.045 0.000 2.218 34 A HA 0.041 4.217 4.320 -0.240 0.000 0.209 34 A C 0.983 178.543 177.584 -0.040 0.000 1.168 34 A CA 0.057 52.067 52.037 -0.044 0.000 0.804 34 A CB -0.798 18.166 19.000 -0.061 0.000 0.834 34 A HN 0.548 nan 8.150 nan 0.000 0.482 35 N N 0.736 119.412 118.700 -0.040 0.000 2.423 35 N HA 0.310 4.906 4.740 -0.240 0.000 0.275 35 N C 0.984 176.477 175.510 -0.027 0.000 1.283 35 N CA 1.528 54.556 53.050 -0.036 0.000 0.932 35 N CB -0.018 38.447 38.487 -0.037 0.000 1.185 35 N HN 0.507 nan 8.380 nan 0.000 0.483 36 G N 1.602 110.387 108.800 -0.024 0.000 2.380 36 G HA2 -0.098 3.718 3.960 -0.240 0.000 0.197 36 G HA3 -0.098 3.718 3.960 -0.240 0.000 0.197 36 G C 0.181 175.072 174.900 -0.014 0.000 1.001 36 G CA 0.005 45.094 45.100 -0.018 0.000 0.668 36 G HN 0.918 nan 8.290 nan 0.000 0.483 37 A N 0.733 123.544 122.820 -0.016 0.000 2.425 37 A HA 0.501 4.677 4.320 -0.240 0.000 0.242 37 A C 0.151 177.731 177.584 -0.007 0.000 1.077 37 A CA 0.236 52.267 52.037 -0.012 0.000 0.781 37 A CB 0.140 19.131 19.000 -0.015 0.000 1.020 37 A HN 0.241 nan 8.150 nan 0.000 0.494 38 D N 1.579 121.978 120.400 -0.001 0.000 2.426 38 D HA 0.331 4.827 4.640 -0.240 0.000 0.261 38 D C 0.663 176.969 176.300 0.009 0.000 1.245 38 D CA 0.987 54.990 54.000 0.005 0.000 0.917 38 D CB 0.251 41.056 40.800 0.008 0.000 1.123 38 D HN 0.634 nan 8.370 nan 0.000 0.508 39 K N 3.993 124.400 120.400 0.011 0.000 2.250 39 K HA 0.232 4.408 4.320 -0.240 0.000 0.285 39 K C -1.429 175.192 176.600 0.035 0.000 1.097 39 K CA -1.196 55.104 56.287 0.022 0.000 0.913 39 K CB 0.291 32.802 32.500 0.018 0.000 1.179 39 K HN 0.313 nan 8.250 nan 0.000 0.462 40 P HA -0.061 nan 4.420 nan 0.000 0.245 40 P C -0.484 176.852 177.300 0.060 0.000 1.212 40 P CA 0.590 63.717 63.100 0.046 0.000 0.774 40 P CB 0.044 31.772 31.700 0.045 0.000 0.999 41 N N -1.192 117.556 118.700 0.080 0.000 3.106 41 N HA 0.002 4.598 4.740 -0.240 0.000 0.253 41 N C 0.537 176.118 175.510 0.119 0.000 1.506 41 N CA -0.581 52.527 53.050 0.096 0.000 0.876 41 N CB 0.952 39.506 38.487 0.112 0.000 1.452 41 N HN -0.245 nan 8.380 nan 0.000 0.542 42 E N -0.155 120.125 120.200 0.134 0.000 2.106 42 E HA -0.061 4.145 4.350 -0.240 0.000 0.192 42 E C 1.269 178.000 176.600 0.219 0.000 0.984 42 E CA 0.730 57.215 56.400 0.142 0.000 0.806 42 E CB -0.157 29.620 29.700 0.130 0.000 0.750 42 E HN 0.496 nan 8.360 nan 0.000 0.458 43 F N 1.289 121.296 119.950 0.095 0.000 2.216 43 F HA -0.118 4.265 4.527 -0.241 0.000 0.300 43 F C 1.064 176.983 175.800 0.199 0.000 1.085 43 F CA 0.406 58.494 58.000 0.148 0.000 1.326 43 F CB 0.229 39.297 39.000 0.113 0.000 1.027 43 F HN -0.047 nan 8.300 nan 0.000 0.497 44 N N 1.568 120.367 118.700 0.165 0.000 2.401 44 N HA 0.067 4.663 4.740 -0.240 0.000 0.255 44 N C 0.230 175.775 175.510 0.058 0.000 1.110 44 N CA -0.008 53.090 53.050 0.080 0.000 0.949 44 N CB 0.724 39.264 38.487 0.089 0.000 1.110 44 N HN 0.437 nan 8.380 nan 0.000 0.490 45 I N 0.788 121.388 120.570 0.051 0.000 3.891 45 I HA 0.475 4.501 4.170 -0.240 0.000 0.331 45 I C 1.068 177.168 176.117 -0.028 0.000 1.406 45 I CA -0.167 61.136 61.300 0.004 0.000 1.139 45 I CB 0.328 38.304 38.000 -0.041 0.000 1.056 45 I HN 0.549 nan 8.210 nan 0.000 0.399 46 G N 1.703 110.484 108.800 -0.033 0.000 2.436 46 G HA2 -0.162 3.653 3.960 -0.240 0.000 0.204 46 G HA3 -0.162 3.653 3.960 -0.240 0.000 0.204 46 G C 0.120 174.951 174.900 -0.115 0.000 1.026 46 G CA -0.208 44.853 45.100 -0.064 0.000 0.658 46 G HN 0.313 nan 8.290 nan 0.000 0.499 47 I N 2.521 122.985 120.570 -0.177 0.000 2.505 47 I HA 0.402 4.428 4.170 -0.240 0.000 0.287 47 I C 1.626 177.570 176.117 -0.288 0.000 1.104 47 I CA 1.709 62.793 61.300 -0.360 0.000 1.387 47 I CB 0.726 38.304 38.000 -0.702 0.000 1.404 47 I HN 1.086 nan 8.210 nan 0.000 0.528 48 G N 4.277 112.945 108.800 -0.220 0.000 2.232 48 G HA2 -0.300 3.516 3.960 -0.240 0.000 0.226 48 G HA3 -0.300 3.516 3.960 -0.240 0.000 0.226 48 G C 1.097 175.977 174.900 -0.033 0.000 0.996 48 G CA 0.345 45.396 45.100 -0.082 0.000 0.626 48 G HN 0.742 nan 8.290 nan 0.000 0.509 49 A N 0.127 122.919 122.820 -0.047 0.000 1.883 49 A HA 0.257 4.433 4.320 -0.240 0.000 0.217 49 A C 2.410 179.986 177.584 -0.015 0.000 1.186 49 A CA 2.116 54.140 52.037 -0.021 0.000 0.624 49 A CB -0.362 18.620 19.000 -0.030 0.000 0.822 49 A HN 0.847 nan 8.150 nan 0.000 0.444 50 L N -2.322 118.885 121.223 -0.027 0.000 2.269 50 L HA 0.168 4.363 4.340 -0.240 0.000 0.200 50 L C 2.245 179.112 176.870 -0.006 0.000 1.069 50 L CA 0.809 55.640 54.840 -0.015 0.000 0.804 50 L CB -0.128 41.918 42.059 -0.021 0.000 0.987 50 L HN 0.468 nan 8.230 nan 0.000 0.468 51 G N -0.896 107.897 108.800 -0.012 0.000 3.575 51 G HA2 0.422 4.238 3.960 -0.240 0.000 0.273 51 G HA3 0.422 4.238 3.960 -0.240 0.000 0.273 51 G C 0.844 175.757 174.900 0.022 0.000 1.053 51 G CA 0.360 45.464 45.100 0.007 0.000 0.803 51 G HN 0.426 nan 8.290 nan 0.000 0.528 52 G N 0.590 109.402 108.800 0.020 0.000 2.594 52 G HA2 -0.323 3.493 3.960 -0.240 0.000 0.297 52 G HA3 -0.323 3.493 3.960 -0.240 0.000 0.297 52 G C 1.030 175.979 174.900 0.081 0.000 1.273 52 G CA 0.373 45.502 45.100 0.049 0.000 0.974 52 G HN 0.765 nan 8.290 nan 0.000 0.552 53 L N 1.918 123.218 121.223 0.129 0.000 2.265 53 L HA 0.217 4.413 4.340 -0.240 0.000 0.215 53 L C 3.004 180.005 176.870 0.218 0.000 1.117 53 L CA 2.911 57.879 54.840 0.213 0.000 0.782 53 L CB -0.846 41.315 42.059 0.169 0.000 0.914 53 L HN 0.958 nan 8.230 nan 0.000 0.441 54 G N -1.114 107.774 108.800 0.148 0.000 2.485 54 G HA2 -0.294 3.522 3.960 -0.240 0.000 0.221 54 G HA3 -0.294 3.522 3.960 -0.240 0.000 0.221 54 G C 1.272 176.273 174.900 0.168 0.000 1.115 54 G CA 0.920 46.123 45.100 0.172 0.000 0.751 54 G HN 0.383 nan 8.290 nan 0.000 0.567 55 D N 0.007 120.452 120.400 0.075 0.000 2.097 55 D HA -0.093 4.403 4.640 -0.240 0.000 0.195 55 D C 2.086 178.383 176.300 -0.006 0.000 0.989 55 D CA 0.664 54.646 54.000 -0.031 0.000 0.827 55 D CB -0.355 40.343 40.800 -0.170 0.000 0.966 55 D HN 0.603 nan 8.370 nan 0.000 0.456 56 W N 0.179 121.519 121.300 0.066 0.000 2.363 56 W HA -0.156 4.361 4.660 -0.239 0.000 0.296 56 W C 2.185 178.769 176.519 0.108 0.000 1.212 56 W CA 0.075 57.453 57.345 0.056 0.000 1.260 56 W CB -0.383 29.090 29.460 0.021 0.000 1.131 56 W HN -0.079 nan 8.180 nan 0.000 0.530 57 F N 0.973 121.070 119.950 0.244 0.000 2.146 57 F HA -0.113 4.269 4.527 -0.241 0.000 0.298 57 F C 2.285 178.167 175.800 0.137 0.000 1.096 57 F CA 1.742 59.837 58.000 0.158 0.000 1.275 57 F CB -0.983 38.081 39.000 0.108 0.000 1.008 57 F HN -0.153 nan 8.300 nan 0.000 0.480 58 A N 1.126 123.992 122.820 0.077 0.000 1.884 58 A HA -0.252 3.924 4.320 -0.240 0.000 0.219 58 A C 2.350 179.910 177.584 -0.040 0.000 1.197 58 A CA 2.481 54.499 52.037 -0.032 0.000 0.637 58 A CB -1.405 17.613 19.000 0.030 0.000 0.827 58 A HN 0.499 nan 8.150 nan 0.000 0.450 59 I N -0.542 120.063 120.570 0.058 0.000 2.179 59 I HA -0.212 3.814 4.170 -0.240 0.000 0.242 59 I C 2.721 178.984 176.117 0.243 0.000 1.088 59 I CA 1.157 62.544 61.300 0.146 0.000 1.357 59 I CB -0.707 37.409 38.000 0.193 0.000 1.051 59 I HN 0.429 nan 8.210 nan 0.000 0.409 60 G N 0.652 109.555 108.800 0.171 0.000 2.442 60 G HA2 -0.233 3.583 3.960 -0.240 0.000 0.219 60 G HA3 -0.233 3.583 3.960 -0.240 0.000 0.219 60 G C 1.619 176.532 174.900 0.022 0.000 1.141 60 G CA 0.615 45.777 45.100 0.103 0.000 0.763 60 G HN 0.147 nan 8.290 nan 0.000 0.554 61 M N 0.821 120.308 119.600 -0.189 0.000 2.334 61 M HA 0.245 4.581 4.480 -0.240 0.000 0.266 61 M C 2.994 179.255 176.300 -0.066 0.000 1.082 61 M CA 0.756 55.914 55.300 -0.236 0.000 1.141 61 M CB -1.169 31.128 32.600 -0.505 0.000 1.380 61 M HN 0.294 nan 8.290 nan 0.000 0.440 62 A N 0.270 123.078 122.820 -0.020 0.000 1.873 62 A HA -0.215 3.961 4.320 -0.240 0.000 0.218 62 A C 2.094 179.677 177.584 -0.001 0.000 1.193 62 A CA 1.756 53.794 52.037 0.002 0.000 0.629 62 A CB -1.144 17.852 19.000 -0.008 0.000 0.826 62 A HN 0.349 nan 8.150 nan 0.000 0.447 63 F N -0.074 119.867 119.950 -0.015 0.000 2.069 63 F HA -0.127 4.256 4.527 -0.241 0.000 0.298 63 F C 2.871 178.656 175.800 -0.024 0.000 1.113 63 F CA 1.501 59.495 58.000 -0.009 0.000 1.214 63 F CB -0.616 38.379 39.000 -0.008 0.000 0.978 63 F HN 0.272 nan 8.300 nan 0.000 0.474 64 A N 0.157 123.079 122.820 0.170 0.000 1.865 64 A HA -0.167 4.009 4.320 -0.240 0.000 0.217 64 A C 2.191 179.804 177.584 0.048 0.000 1.191 64 A CA 1.791 53.880 52.037 0.086 0.000 0.623 64 A CB -1.227 17.798 19.000 0.041 0.000 0.826 64 A HN 0.394 nan 8.150 nan 0.000 0.444 65 L N -0.844 120.389 121.223 0.017 0.000 2.141 65 L HA -0.129 4.067 4.340 -0.240 0.000 0.209 65 L C 3.013 179.861 176.870 -0.036 0.000 1.094 65 L CA 0.814 55.652 54.840 -0.002 0.000 0.763 65 L CB -0.551 41.496 42.059 -0.020 0.000 0.908 65 L HN 0.442 nan 8.230 nan 0.000 0.437 66 A N 0.640 123.419 122.820 -0.068 0.000 1.855 66 A HA -0.161 4.015 4.320 -0.240 0.000 0.215 66 A C 2.236 179.783 177.584 -0.062 0.000 1.191 66 A CA 1.433 53.388 52.037 -0.137 0.000 0.613 66 A CB -0.639 18.262 19.000 -0.165 0.000 0.829 66 A HN 0.289 nan 8.150 nan 0.000 0.442 67 I N -0.064 120.505 120.570 -0.001 0.000 2.151 67 I HA -0.347 3.679 4.170 -0.240 0.000 0.243 67 I C 3.000 179.112 176.117 -0.008 0.000 1.080 67 I CA 1.215 62.524 61.300 0.015 0.000 1.339 67 I CB -0.354 37.677 38.000 0.051 0.000 1.039 67 I HN 0.383 nan 8.210 nan 0.000 0.409 68 A N 0.706 123.533 122.820 0.012 0.000 1.865 68 A HA -0.240 3.936 4.320 -0.240 0.000 0.217 68 A C 2.574 180.216 177.584 0.097 0.000 1.191 68 A CA 2.141 54.200 52.037 0.037 0.000 0.623 68 A CB -1.131 17.940 19.000 0.118 0.000 0.826 68 A HN 0.446 nan 8.150 nan 0.000 0.444 69 A N -0.701 122.165 122.820 0.076 0.000 1.927 69 A HA -0.113 4.063 4.320 -0.240 0.000 0.220 69 A C 2.272 179.883 177.584 0.045 0.000 1.185 69 A CA 2.194 54.267 52.037 0.061 0.000 0.639 69 A CB -1.087 17.883 19.000 -0.050 0.000 0.820 69 A HN 0.470 nan 8.150 nan 0.000 0.451 70 V N 0.120 120.034 119.914 -0.000 0.000 2.307 70 V HA -0.263 3.713 4.120 -0.240 0.000 0.245 70 V C 2.435 178.523 176.094 -0.009 0.000 1.045 70 V CA 1.970 64.268 62.300 -0.003 0.000 1.024 70 V CB -0.678 31.141 31.823 -0.006 0.000 0.651 70 V HN 0.586 nan 8.190 nan 0.000 0.449 71 I N -0.993 119.541 120.570 -0.059 0.000 2.099 71 I HA -0.313 3.713 4.170 -0.240 0.000 0.239 71 I C 2.462 178.513 176.117 -0.110 0.000 1.066 71 I CA 2.085 63.308 61.300 -0.127 0.000 1.324 71 I CB -0.572 37.272 38.000 -0.260 0.000 1.037 71 I HN 0.264 nan 8.210 nan 0.000 0.401 72 Y N 1.214 121.506 120.300 -0.012 0.000 2.384 72 Y HA -0.230 4.178 4.550 -0.236 0.000 0.289 72 Y C 2.915 178.806 175.900 -0.015 0.000 1.152 72 Y CA 1.514 59.603 58.100 -0.018 0.000 1.258 72 Y CB -0.606 37.835 38.460 -0.032 0.000 0.979 72 Y HN 0.327 nan 8.280 nan 0.000 0.549 73 S N -2.181 113.590 115.700 0.119 0.000 2.460 73 S HA 0.041 4.367 4.470 -0.240 0.000 0.226 73 S C 1.441 176.069 174.600 0.047 0.000 1.057 73 S CA 0.490 58.731 58.200 0.069 0.000 0.948 73 S CB -0.325 62.901 63.200 0.043 0.000 0.822 73 S HN 0.214 nan 8.310 nan 0.000 0.512 74 L N 1.548 122.792 121.223 0.035 0.000 2.672 74 L HA 0.502 4.698 4.340 -0.240 0.000 0.236 74 L C 2.379 179.269 176.870 0.035 0.000 1.092 74 L CA 0.688 55.546 54.840 0.029 0.000 0.887 74 L CB -0.806 41.264 42.059 0.018 0.000 1.168 74 L HN 0.425 nan 8.230 nan 0.000 0.502 75 G N -0.185 108.629 108.800 0.024 0.000 2.505 75 G HA2 -0.366 3.450 3.960 -0.240 0.000 0.220 75 G HA3 -0.366 3.450 3.960 -0.240 0.000 0.220 75 G C 1.757 176.690 174.900 0.054 0.000 1.145 75 G CA 1.000 46.116 45.100 0.028 0.000 0.761 75 G HN 0.285 nan 8.290 nan 0.000 0.571 76 R N -0.321 120.208 120.500 0.048 0.000 2.249 76 R HA 0.036 4.232 4.340 -0.240 0.000 0.230 76 R C 2.208 178.548 176.300 0.068 0.000 1.121 76 R CA 0.985 57.119 56.100 0.057 0.000 0.997 76 R CB -0.182 30.148 30.300 0.051 0.000 0.867 76 R HN 0.518 nan 8.270 nan 0.000 0.465 77 I N -1.582 119.029 120.570 0.069 0.000 2.681 77 I HA -0.105 3.921 4.170 -0.240 0.000 0.247 77 I C 1.971 178.152 176.117 0.106 0.000 1.091 77 I CA 0.844 62.189 61.300 0.075 0.000 1.442 77 I CB 0.188 38.221 38.000 0.055 0.000 1.219 77 I HN 0.138 nan 8.210 nan 0.000 0.451 78 S N -0.446 115.315 115.700 0.103 0.000 2.502 78 S HA 0.309 4.635 4.470 -0.240 0.000 0.215 78 S C 1.581 176.335 174.600 0.257 0.000 1.009 78 S CA 0.474 58.763 58.200 0.148 0.000 0.908 78 S CB 0.980 64.164 63.200 -0.026 0.000 0.801 78 S HN 0.587 nan 8.310 nan 0.000 0.505 79 G N 1.157 110.088 108.800 0.219 0.000 2.213 79 G HA2 0.098 3.914 3.960 -0.240 0.000 0.226 79 G HA3 0.098 3.914 3.960 -0.240 0.000 0.226 79 G C 0.598 175.652 174.900 0.258 0.000 0.992 79 G CA 0.170 45.445 45.100 0.291 0.000 0.632 79 G HN 1.797 nan 8.290 nan 0.000 0.511 80 A N -0.682 122.250 122.820 0.186 0.000 2.667 80 A HA -0.249 3.927 4.320 -0.240 0.000 0.298 80 A C 1.083 178.748 177.584 0.135 0.000 1.483 80 A CA 2.112 54.208 52.037 0.098 0.000 0.738 80 A CB -2.433 16.582 19.000 0.025 0.000 1.067 80 A HN 1.208 nan 8.150 nan 0.000 0.451 81 H N 0.309 119.361 119.070 -0.029 0.000 2.363 81 H HA -0.022 4.385 4.556 -0.248 0.000 0.301 81 H C 1.857 177.166 175.328 -0.032 0.000 1.074 81 H CA 1.034 57.066 56.048 -0.026 0.000 1.354 81 H CB -0.138 29.632 29.762 0.014 0.000 1.397 81 H HN 1.428 nan 8.280 nan 0.000 0.516 82 I N -0.000 120.618 120.570 0.080 0.000 4.613 82 I HA -0.336 3.690 4.170 -0.240 0.000 0.257 82 I C -0.486 175.663 176.117 0.055 0.000 1.288 82 I CA 0.859 62.179 61.300 0.032 0.000 2.128 82 I CB -1.485 36.532 38.000 0.028 0.000 2.143 82 I HN 0.305 nan 8.210 nan 0.000 0.442 83 N N 0.435 119.185 118.700 0.085 0.000 2.600 83 N HA 0.343 4.939 4.740 -0.240 0.000 0.272 83 N C -2.479 173.104 175.510 0.121 0.000 1.095 83 N CA -1.390 51.711 53.050 0.084 0.000 0.993 83 N CB 2.002 40.521 38.487 0.054 0.000 1.603 83 N HN -0.272 nan 8.380 nan 0.000 0.526 84 P HA 0.075 nan 4.420 nan 0.000 0.220 84 P C 1.057 178.434 177.300 0.129 0.000 1.152 84 P CA 1.068 64.268 63.100 0.166 0.000 0.812 84 P CB 0.305 32.147 31.700 0.237 0.000 0.792 85 A N -0.363 122.520 122.820 0.105 0.000 1.940 85 A HA -0.165 4.011 4.320 -0.240 0.000 0.219 85 A C 2.272 179.905 177.584 0.081 0.000 1.176 85 A CA 1.817 53.908 52.037 0.090 0.000 0.631 85 A CB -1.754 17.289 19.000 0.072 0.000 0.814 85 A HN 0.032 nan 8.150 nan 0.000 0.446 86 V N -0.584 119.361 119.914 0.052 0.000 2.270 86 V HA -0.214 3.762 4.120 -0.240 0.000 0.245 86 V C 2.730 178.830 176.094 0.010 0.000 1.043 86 V CA 2.441 64.734 62.300 -0.010 0.000 1.014 86 V CB -1.355 30.410 31.823 -0.097 0.000 0.645 86 V HN 0.586 nan 8.190 nan 0.000 0.447 87 T N 0.505 115.120 114.554 0.102 0.000 2.665 87 T HA -0.196 4.010 4.350 -0.240 0.000 0.268 87 T C 1.818 176.623 174.700 0.175 0.000 1.035 87 T CA 2.084 64.258 62.100 0.124 0.000 1.151 87 T CB -0.351 68.606 68.868 0.148 0.000 0.862 87 T HN 0.340 nan 8.240 nan 0.000 0.438 88 I N 1.177 121.855 120.570 0.180 0.000 2.226 88 I HA -0.160 3.866 4.170 -0.240 0.000 0.245 88 I C 2.850 179.180 176.117 0.356 0.000 1.100 88 I CA 1.081 62.531 61.300 0.250 0.000 1.374 88 I CB -0.435 37.664 38.000 0.164 0.000 1.057 88 I HN 0.189 nan 8.210 nan 0.000 0.413 89 A N 0.707 123.668 122.820 0.236 0.000 1.902 89 A HA -0.143 4.033 4.320 -0.240 0.000 0.217 89 A C 2.291 179.997 177.584 0.203 0.000 1.181 89 A CA 1.399 53.571 52.037 0.226 0.000 0.623 89 A CB -0.811 18.271 19.000 0.138 0.000 0.818 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 L N -2.550 118.766 121.223 0.155 0.000 2.141 90 L HA -0.159 4.037 4.340 -0.240 0.000 0.209 90 L C 2.457 179.474 176.870 0.245 0.000 1.094 90 L CA 1.325 56.239 54.840 0.124 0.000 0.763 90 L CB -0.393 41.693 42.059 0.046 0.000 0.908 90 L HN 0.795 nan 8.230 nan 0.000 0.437 91 W N 0.961 122.372 121.300 0.185 0.000 2.381 91 W HA -0.227 4.389 4.660 -0.073 0.000 0.301 91 W C 2.761 179.382 176.519 0.170 0.000 1.205 91 W CA 1.499 58.972 57.345 0.213 0.000 1.285 91 W CB -0.236 29.364 29.460 0.234 0.000 1.133 91 W HN 0.185 nan 8.180 nan 0.000 0.521 92 S N -0.067 115.741 115.700 0.180 0.000 2.547 92 S HA -0.133 4.193 4.470 -0.240 0.000 0.235 92 S C 1.433 176.038 174.600 0.009 0.000 0.980 92 S CA 1.372 59.587 58.200 0.026 0.000 0.941 92 S CB -0.782 62.704 63.200 0.476 0.000 0.763 92 S HN 0.425 nan 8.310 nan 0.000 0.532 93 I N 0.631 121.118 120.570 -0.137 0.000 4.018 93 I HA 0.302 4.328 4.170 -0.240 0.000 0.337 93 I C 1.559 177.531 176.117 -0.241 0.000 1.327 93 I CA 0.222 61.330 61.300 -0.321 0.000 1.100 93 I CB -0.190 37.633 38.000 -0.294 0.000 1.025 93 I HN 0.465 nan 8.210 nan 0.000 0.396 94 G N 2.172 110.841 108.800 -0.219 0.000 2.176 94 G HA2 -0.264 3.552 3.960 -0.240 0.000 0.252 94 G HA3 -0.264 3.552 3.960 -0.240 0.000 0.252 94 G C 0.827 175.692 174.900 -0.058 0.000 1.024 94 G CA -0.035 44.965 45.100 -0.166 0.000 0.755 94 G HN 0.256 nan 8.290 nan 0.000 0.507 95 R N -1.423 119.080 120.500 0.006 0.000 2.362 95 R HA 0.370 4.566 4.340 -0.240 0.000 0.227 95 R C -0.007 176.434 176.300 0.234 0.000 0.905 95 R CA 0.008 56.152 56.100 0.073 0.000 1.067 95 R CB 0.181 30.505 30.300 0.039 0.000 1.078 95 R HN 0.481 nan 8.270 nan 0.000 0.516 96 F N 2.027 122.015 119.950 0.063 0.000 2.581 96 F HA 0.435 4.795 4.527 -0.278 0.000 0.311 96 F C -2.372 173.524 175.800 0.161 0.000 1.113 96 F CA -3.020 55.041 58.000 0.102 0.000 0.935 96 F CB 2.001 41.096 39.000 0.159 0.000 1.232 96 F HN -0.176 nan 8.300 nan 0.000 0.445 97 P HA 0.144 nan 4.420 nan 0.000 0.267 97 P C 0.460 177.681 177.300 -0.132 0.000 1.205 97 P CA 0.299 63.221 63.100 -0.297 0.000 0.765 97 P CB 1.072 32.511 31.700 -0.435 0.000 0.828 98 G N 3.267 112.191 108.800 0.207 0.000 2.432 98 G HA2 -0.339 3.477 3.960 -0.240 0.000 0.219 98 G HA3 -0.339 3.477 3.960 -0.240 0.000 0.219 98 G C 1.799 176.670 174.900 -0.049 0.000 1.135 98 G CA 0.912 46.116 45.100 0.173 0.000 0.767 98 G HN 0.633 nan 8.290 nan 0.000 0.550 99 R N 0.608 121.073 120.500 -0.059 0.000 2.200 99 R HA 0.048 4.244 4.340 -0.240 0.000 0.234 99 R C 2.061 178.305 176.300 -0.093 0.000 1.127 99 R CA 1.946 58.002 56.100 -0.074 0.000 0.989 99 R CB -0.754 29.504 30.300 -0.070 0.000 0.869 99 R HN 0.593 nan 8.270 nan 0.000 0.459 100 E N -0.494 119.596 120.200 -0.183 0.000 2.498 100 E HA 0.098 4.304 4.350 -0.240 0.000 0.203 100 E C 1.663 178.325 176.600 0.102 0.000 1.013 100 E CA 0.352 56.664 56.400 -0.147 0.000 0.927 100 E CB 0.745 30.129 29.700 -0.528 0.000 1.012 100 E HN 0.337 nan 8.360 nan 0.000 0.482 101 V N 0.494 120.465 119.914 0.094 0.000 2.307 101 V HA -0.214 3.762 4.120 -0.240 0.000 0.245 101 V C 2.233 178.391 176.094 0.107 0.000 1.045 101 V CA 1.215 63.617 62.300 0.170 0.000 1.024 101 V CB -0.405 31.371 31.823 -0.080 0.000 0.651 101 V HN 0.130 nan 8.190 nan 0.000 0.449 102 V N 0.506 120.432 119.914 0.019 0.000 2.295 102 V HA -0.134 3.842 4.120 -0.240 0.000 0.246 102 V C 0.194 176.350 176.094 0.104 0.000 1.049 102 V CA 2.571 64.877 62.300 0.011 0.000 1.024 102 V CB -1.500 30.300 31.823 -0.037 0.000 0.648 102 V HN 0.501 nan 8.190 nan 0.000 0.447 103 P HA -0.170 nan 4.420 nan 0.000 0.216 103 P C 1.427 178.987 177.300 0.434 0.000 1.150 103 P CA 1.620 64.912 63.100 0.320 0.000 0.837 103 P CB -0.093 31.789 31.700 0.303 0.000 0.786 104 Y N -0.732 119.663 120.300 0.158 0.000 2.145 104 Y HA -0.157 4.257 4.550 -0.227 0.000 0.286 104 Y C 2.325 178.221 175.900 -0.005 0.000 1.145 104 Y CA 0.690 58.821 58.100 0.051 0.000 1.148 104 Y CB -0.488 37.987 38.460 0.025 0.000 0.981 104 Y HN -0.176 nan 8.280 nan 0.000 0.507 105 I N -1.148 119.524 120.570 0.170 0.000 2.286 105 I HA -0.297 3.729 4.170 -0.240 0.000 0.248 105 I C 2.103 178.236 176.117 0.027 0.000 1.115 105 I CA 0.831 62.186 61.300 0.092 0.000 1.392 105 I CB -0.460 37.540 38.000 0.001 0.000 1.065 105 I HN 0.071 nan 8.210 nan 0.000 0.418 106 V N 1.106 121.021 119.914 0.001 0.000 2.343 106 V HA -0.301 3.675 4.120 -0.240 0.000 0.247 106 V C 2.753 178.860 176.094 0.021 0.000 1.051 106 V CA 2.020 64.334 62.300 0.023 0.000 1.036 106 V CB -0.922 30.988 31.823 0.144 0.000 0.654 106 V HN 0.499 nan 8.190 nan 0.000 0.451 107 A N -0.856 121.825 122.820 -0.231 0.000 1.908 107 A HA -0.319 3.857 4.320 -0.240 0.000 0.218 107 A C 2.149 179.538 177.584 -0.325 0.000 1.181 107 A CA 2.166 53.722 52.037 -0.803 0.000 0.627 107 A CB -0.482 17.673 19.000 -1.409 0.000 0.818 107 A HN 0.629 nan 8.150 nan 0.000 0.445 108 Q N -1.335 118.385 119.800 -0.134 0.000 2.020 108 Q HA -0.117 4.079 4.340 -0.240 0.000 0.202 108 Q C 1.864 177.929 176.000 0.108 0.000 0.982 108 Q CA 1.844 57.653 55.803 0.010 0.000 0.838 108 Q CB -0.343 28.452 28.738 0.094 0.000 0.899 108 Q HN 0.742 nan 8.270 nan 0.000 0.423 109 F N 0.376 120.262 119.950 -0.107 0.000 2.095 109 F HA -0.238 4.143 4.527 -0.243 0.000 0.298 109 F C 2.123 177.923 175.800 0.000 0.000 1.104 109 F CA 0.912 58.807 58.000 -0.175 0.000 1.232 109 F CB -0.109 38.621 39.000 -0.450 0.000 0.987 109 F HN 0.060 nan 8.300 nan 0.000 0.475 110 I N -0.311 120.375 120.570 0.192 0.000 2.208 110 I HA -0.274 3.752 4.170 -0.240 0.000 0.245 110 I C 2.729 178.954 176.117 0.180 0.000 1.097 110 I CA 1.521 62.934 61.300 0.189 0.000 1.363 110 I CB -1.109 36.986 38.000 0.158 0.000 1.051 110 I HN 0.211 nan 8.210 nan 0.000 0.413 111 G N 0.324 109.196 108.800 0.121 0.000 2.422 111 G HA2 -0.214 3.602 3.960 -0.240 0.000 0.218 111 G HA3 -0.214 3.602 3.960 -0.240 0.000 0.218 111 G C 1.845 176.891 174.900 0.244 0.000 1.146 111 G CA 0.797 46.001 45.100 0.174 0.000 0.769 111 G HN 0.497 nan 8.290 nan 0.000 0.547 112 A N 1.093 124.022 122.820 0.182 0.000 1.898 112 A HA 0.349 4.525 4.320 -0.240 0.000 0.216 112 A C 2.799 180.516 177.584 0.221 0.000 1.181 112 A CA 2.062 54.199 52.037 0.166 0.000 0.620 112 A CB -0.712 18.354 19.000 0.110 0.000 0.819 112 A HN 0.716 nan 8.150 nan 0.000 0.442 113 A N -0.601 122.408 122.820 0.315 0.000 1.902 113 A HA -0.007 4.169 4.320 -0.240 0.000 0.217 113 A C 2.031 179.761 177.584 0.244 0.000 1.181 113 A CA 1.665 53.880 52.037 0.296 0.000 0.623 113 A CB -0.552 18.692 19.000 0.407 0.000 0.818 113 A HN 0.391 nan 8.150 nan 0.000 0.443 114 L N -0.101 121.295 121.223 0.288 0.000 2.046 114 L HA -0.075 4.121 4.340 -0.240 0.000 0.208 114 L C 2.717 179.881 176.870 0.490 0.000 1.077 114 L CA 1.978 57.025 54.840 0.346 0.000 0.747 114 L CB -1.119 41.140 42.059 0.332 0.000 0.896 114 L HN 0.401 nan 8.230 nan 0.000 0.432 115 G N -2.418 106.663 108.800 0.467 0.000 2.402 115 G HA2 -0.258 3.558 3.960 -0.240 0.000 0.216 115 G HA3 -0.258 3.558 3.960 -0.240 0.000 0.216 115 G C 1.858 176.821 174.900 0.106 0.000 1.162 115 G CA 0.969 46.155 45.100 0.144 0.000 0.777 115 G HN 0.386 nan 8.290 nan 0.000 0.539 116 S N -0.257 115.484 115.700 0.069 0.000 2.345 116 S HA -0.036 4.290 4.470 -0.240 0.000 0.220 116 S C 2.399 177.032 174.600 0.056 0.000 1.031 116 S CA 0.984 59.180 58.200 -0.007 0.000 0.996 116 S CB -0.266 62.924 63.200 -0.016 0.000 0.882 116 S HN 0.181 nan 8.310 nan 0.000 0.445 117 L N 1.539 122.830 121.223 0.114 0.000 2.012 117 L HA -0.066 4.130 4.340 -0.240 0.000 0.210 117 L C 2.299 179.258 176.870 0.149 0.000 1.073 117 L CA 1.291 56.203 54.840 0.119 0.000 0.748 117 L CB -0.548 41.592 42.059 0.135 0.000 0.891 117 L HN 0.321 nan 8.230 nan 0.000 0.431 118 L N -1.830 119.545 121.223 0.252 0.000 2.046 118 L HA -0.257 3.939 4.340 -0.240 0.000 0.208 118 L C 2.462 179.497 176.870 0.275 0.000 1.077 118 L CA 1.781 56.818 54.840 0.328 0.000 0.747 118 L CB -1.134 41.268 42.059 0.571 0.000 0.896 118 L HN 0.260 nan 8.230 nan 0.000 0.432 119 F N 0.246 120.145 119.950 -0.084 0.000 2.095 119 F HA -0.311 4.072 4.527 -0.239 0.000 0.298 119 F C 2.424 178.068 175.800 -0.259 0.000 1.104 119 F CA 1.514 59.182 58.000 -0.553 0.000 1.232 119 F CB -0.232 38.196 39.000 -0.954 0.000 0.987 119 F HN 0.055 nan 8.300 nan 0.000 0.475 120 L N 0.959 122.218 121.223 0.059 0.000 1.990 120 L HA -0.192 4.004 4.340 -0.240 0.000 0.213 120 L C 2.450 179.290 176.870 -0.050 0.000 1.072 120 L CA 2.345 57.194 54.840 0.015 0.000 0.755 120 L CB -1.617 40.459 42.059 0.029 0.000 0.889 120 L HN 0.170 nan 8.230 nan 0.000 0.432 121 A N -1.296 121.516 122.820 -0.015 0.000 1.883 121 A HA -0.272 3.904 4.320 -0.240 0.000 0.217 121 A C 2.441 179.986 177.584 -0.064 0.000 1.186 121 A CA 1.989 54.016 52.037 -0.016 0.000 0.624 121 A CB -1.585 17.434 19.000 0.031 0.000 0.822 121 A HN 0.673 nan 8.150 nan 0.000 0.444 122 C N -1.551 117.687 119.300 -0.104 0.000 2.401 122 C HA -0.077 4.239 4.460 -0.240 0.000 0.276 122 C C 2.756 177.605 174.990 -0.234 0.000 1.233 122 C CA 1.423 60.342 59.018 -0.165 0.000 1.753 122 C CB -1.063 26.546 27.740 -0.219 0.000 2.029 122 C HN 0.474 nan 8.230 nan 0.000 0.478 123 V N -0.933 118.791 119.914 -0.318 0.000 2.581 123 V HA 0.416 4.392 4.120 -0.240 0.000 0.240 123 V C 1.109 177.115 176.094 -0.146 0.000 1.054 123 V CA 1.457 63.591 62.300 -0.277 0.000 1.076 123 V CB -0.728 30.876 31.823 -0.364 0.000 0.748 123 V HN 0.755 nan 8.190 nan 0.000 0.474 124 G N -0.380 108.353 108.800 -0.112 0.000 2.381 124 G HA2 -0.012 3.804 3.960 -0.240 0.000 0.672 124 G HA3 -0.012 3.804 3.960 -0.240 0.000 0.672 124 G C -2.577 172.294 174.900 -0.050 0.000 1.324 124 G CA -0.222 44.838 45.100 -0.067 0.000 0.975 124 G HN 0.058 nan 8.290 nan 0.000 0.593 125 P HA 0.001 nan 4.420 nan 0.000 0.218 125 P C 2.254 179.535 177.300 -0.032 0.000 1.148 125 P CA 2.627 65.709 63.100 -0.031 0.000 0.822 125 P CB -0.041 31.642 31.700 -0.027 0.000 0.784 126 A N 0.608 123.407 122.820 -0.035 0.000 1.958 126 A HA -0.267 3.909 4.320 -0.240 0.000 0.221 126 A C 2.364 179.931 177.584 -0.028 0.000 1.178 126 A CA 2.476 54.492 52.037 -0.034 0.000 0.642 126 A CB -1.690 17.288 19.000 -0.036 0.000 0.816 126 A HN 0.232 nan 8.150 nan 0.000 0.453 127 A N -0.848 121.961 122.820 -0.018 0.000 1.958 127 A HA 0.040 4.216 4.320 -0.240 0.000 0.221 127 A C 2.383 179.961 177.584 -0.010 0.000 1.178 127 A CA 2.660 54.710 52.037 0.022 0.000 0.642 127 A CB -0.758 18.282 19.000 0.067 0.000 0.816 127 A HN 1.190 nan 8.150 nan 0.000 0.453 128 A N -1.335 121.466 122.820 -0.031 0.000 1.909 128 A HA 0.141 4.317 4.320 -0.240 0.000 0.209 128 A C 2.336 179.882 177.584 -0.064 0.000 1.247 128 A CA 1.712 53.716 52.037 -0.056 0.000 0.660 128 A CB -1.061 17.907 19.000 -0.054 0.000 0.910 128 A HN 0.680 nan 8.150 nan 0.000 0.465 129 T N -1.944 112.579 114.554 -0.053 0.000 2.833 129 T HA -0.077 4.129 4.350 -0.240 0.000 0.269 129 T C 1.508 176.175 174.700 -0.055 0.000 1.054 129 T CA 1.829 63.897 62.100 -0.053 0.000 1.135 129 T CB -0.354 68.489 68.868 -0.043 0.000 0.869 129 T HN 0.094 nan 8.240 nan 0.000 0.466 130 V N 0.486 120.369 119.914 -0.051 0.000 3.085 130 V HA 0.394 4.370 4.120 -0.240 0.000 0.245 130 V C 2.758 178.815 176.094 -0.062 0.000 1.114 130 V CA 0.837 63.105 62.300 -0.053 0.000 1.108 130 V CB -0.436 31.360 31.823 -0.044 0.000 0.798 130 V HN 0.583 nan 8.190 nan 0.000 0.471 131 G N -0.400 108.364 108.800 -0.060 0.000 2.887 131 G HA2 0.338 4.154 3.960 -0.240 0.000 0.211 131 G HA3 0.338 4.154 3.960 -0.240 0.000 0.211 131 G C 1.368 176.211 174.900 -0.096 0.000 1.152 131 G CA 0.640 45.696 45.100 -0.072 0.000 0.769 131 G HN 0.875 nan 8.290 nan 0.000 0.541 132 G N 0.646 109.388 108.800 -0.098 0.000 2.187 132 G HA2 -0.310 3.506 3.960 -0.240 0.000 0.261 132 G HA3 -0.310 3.506 3.960 -0.240 0.000 0.261 132 G C 0.857 175.680 174.900 -0.128 0.000 1.000 132 G CA 0.310 45.337 45.100 -0.121 0.000 0.718 132 G HN 1.121 nan 8.290 nan 0.000 0.519 133 L N -2.493 118.657 121.223 -0.121 0.000 3.858 133 L HA -0.258 3.938 4.340 -0.240 0.000 0.425 133 L C 1.979 178.738 176.870 -0.185 0.000 1.177 133 L CA 0.876 55.623 54.840 -0.156 0.000 0.943 133 L CB -1.546 40.437 42.059 -0.127 0.000 1.861 133 L HN 1.934 nan 8.230 nan 0.000 0.985 134 G N -0.987 107.717 108.800 -0.159 0.000 2.258 134 G HA2 -0.167 3.649 3.960 -0.240 0.000 0.274 134 G HA3 -0.167 3.649 3.960 -0.240 0.000 0.274 134 G C 0.545 175.418 174.900 -0.044 0.000 1.021 134 G CA 0.646 45.682 45.100 -0.105 0.000 0.798 134 G HN 1.249 nan 8.290 nan 0.000 0.507 135 A N 0.061 122.848 122.820 -0.055 0.000 2.445 135 A HA 0.674 4.849 4.320 -0.240 0.000 0.242 135 A C 1.066 178.661 177.584 0.018 0.000 1.075 135 A CA 0.933 52.980 52.037 0.017 0.000 0.777 135 A CB 0.261 19.252 19.000 -0.015 0.000 1.013 135 A HN 1.628 nan 8.150 nan 0.000 0.493 136 T N -0.590 113.960 114.554 -0.007 0.000 2.909 136 T HA 0.708 4.914 4.350 -0.240 0.000 0.289 136 T C -0.130 174.554 174.700 -0.027 0.000 1.005 136 T CA 0.087 62.099 62.100 -0.147 0.000 1.084 136 T CB 1.354 69.857 68.868 -0.608 0.000 0.975 136 T HN 2.055 nan 8.240 nan 0.000 0.509 137 A N 2.774 125.634 122.820 0.065 0.000 2.583 137 A HA 0.721 4.897 4.320 -0.240 0.000 0.292 137 A C -3.189 174.414 177.584 0.032 0.000 1.045 137 A CA -1.652 50.401 52.037 0.026 0.000 0.672 137 A CB 0.349 19.123 19.000 -0.377 0.000 1.283 137 A HN 0.620 nan 8.150 nan 0.000 0.419 138 P HA 0.395 nan 4.420 nan 0.000 0.269 138 P C -0.710 176.651 177.300 0.102 0.000 1.211 138 P CA 0.350 63.532 63.100 0.136 0.000 0.781 138 P CB 0.135 31.889 31.700 0.090 0.000 0.877 139 F N 1.016 120.993 119.950 0.045 0.000 2.457 139 F HA 0.395 4.777 4.527 -0.241 0.000 0.330 139 F C -1.605 174.279 175.800 0.140 0.000 1.069 139 F CA -2.335 55.698 58.000 0.054 0.000 1.009 139 F CB -0.390 38.607 39.000 -0.005 0.000 1.276 139 F HN 0.166 nan 8.300 nan 0.000 0.492 140 P HA 0.102 nan 4.420 nan 0.000 0.256 140 P C 0.384 177.871 177.300 0.312 0.000 1.173 140 P CA 1.177 64.443 63.100 0.277 0.000 0.768 140 P CB -0.140 31.738 31.700 0.296 0.000 0.758 141 G N 3.176 112.085 108.800 0.182 0.000 2.137 141 G HA2 -0.186 3.630 3.960 -0.240 0.000 0.237 141 G HA3 -0.186 3.630 3.960 -0.240 0.000 0.237 141 G C -0.069 174.900 174.900 0.114 0.000 1.002 141 G CA -0.583 44.587 45.100 0.116 0.000 0.702 141 G HN 0.487 nan 8.290 nan 0.000 0.515 142 I N 1.625 122.287 120.570 0.154 0.000 2.420 142 I HA 0.469 4.495 4.170 -0.240 0.000 0.282 142 I C 1.167 177.351 176.117 0.112 0.000 1.019 142 I CA -0.348 61.031 61.300 0.132 0.000 1.130 142 I CB 0.760 38.875 38.000 0.193 0.000 1.262 142 I HN 0.149 nan 8.210 nan 0.000 0.454 143 G N 4.895 113.727 108.800 0.055 0.000 2.651 143 G HA2 0.098 3.914 3.960 -0.240 0.000 0.260 143 G HA3 0.098 3.914 3.960 -0.240 0.000 0.260 143 G C 0.740 175.669 174.900 0.050 0.000 1.216 143 G CA -0.164 44.961 45.100 0.043 0.000 0.913 143 G HN 0.689 nan 8.290 nan 0.000 0.535 144 Y N -1.217 119.128 120.300 0.075 0.000 2.242 144 Y HA 0.052 4.457 4.550 -0.241 0.000 0.291 144 Y C 2.421 178.332 175.900 0.019 0.000 1.137 144 Y CA 1.035 59.170 58.100 0.058 0.000 1.181 144 Y CB -0.799 37.700 38.460 0.066 0.000 0.989 144 Y HN 0.428 nan 8.280 nan 0.000 0.527 145 G N 0.606 109.011 108.800 -0.659 0.000 2.459 145 G HA2 -0.289 3.527 3.960 -0.240 0.000 0.217 145 G HA3 -0.289 3.527 3.960 -0.240 0.000 0.217 145 G C 1.409 176.206 174.900 -0.171 0.000 1.183 145 G CA 1.243 46.094 45.100 -0.415 0.000 0.776 145 G HN 0.581 nan 8.290 nan 0.000 0.552 146 Q N 0.215 119.930 119.800 -0.142 0.000 2.172 146 Q HA 0.220 4.416 4.340 -0.240 0.000 0.200 146 Q C 2.905 178.883 176.000 -0.037 0.000 0.964 146 Q CA 0.917 56.676 55.803 -0.073 0.000 0.855 146 Q CB -0.189 28.518 28.738 -0.051 0.000 0.918 146 Q HN 0.465 nan 8.270 nan 0.000 0.444 147 A N 1.588 124.399 122.820 -0.015 0.000 1.933 147 A HA -0.165 4.011 4.320 -0.240 0.000 0.218 147 A C 2.187 179.736 177.584 -0.058 0.000 1.175 147 A CA 1.438 53.472 52.037 -0.004 0.000 0.628 147 A CB -0.713 18.304 19.000 0.029 0.000 0.814 147 A HN 0.519 nan 8.150 nan 0.000 0.444 148 I N -2.848 117.691 120.570 -0.052 0.000 2.439 148 I HA -0.053 3.973 4.170 -0.240 0.000 0.251 148 I C 2.129 178.220 176.117 -0.043 0.000 1.139 148 I CA 1.204 62.467 61.300 -0.063 0.000 1.438 148 I CB -0.336 37.648 38.000 -0.027 0.000 1.085 148 I HN 0.182 nan 8.210 nan 0.000 0.427 149 L N 1.716 122.914 121.223 -0.042 0.000 2.056 149 L HA -0.117 4.079 4.340 -0.240 0.000 0.207 149 L C 2.695 179.543 176.870 -0.036 0.000 1.078 149 L CA 2.579 57.393 54.840 -0.044 0.000 0.749 149 L CB -0.926 41.100 42.059 -0.055 0.000 0.901 149 L HN 0.591 nan 8.230 nan 0.000 0.433 150 T N -4.045 110.490 114.554 -0.032 0.000 2.904 150 T HA -0.104 4.102 4.350 -0.240 0.000 0.267 150 T C 1.738 176.430 174.700 -0.013 0.000 1.059 150 T CA 0.969 63.053 62.100 -0.026 0.000 1.137 150 T CB -0.399 68.453 68.868 -0.027 0.000 0.879 150 T HN 0.349 nan 8.240 nan 0.000 0.467 151 E N 1.187 121.382 120.200 -0.008 0.000 2.208 151 E HA 0.104 4.310 4.350 -0.240 0.000 0.193 151 E C 2.498 179.113 176.600 0.024 0.000 0.988 151 E CA 1.055 57.463 56.400 0.014 0.000 0.828 151 E CB -0.354 29.347 29.700 0.003 0.000 0.763 151 E HN 0.724 nan 8.360 nan 0.000 0.478 152 A N 1.184 124.012 122.820 0.013 0.000 1.872 152 A HA -0.074 4.102 4.320 -0.240 0.000 0.214 152 A C 2.243 179.871 177.584 0.073 0.000 1.187 152 A CA 0.702 52.761 52.037 0.038 0.000 0.614 152 A CB -0.550 18.454 19.000 0.007 0.000 0.826 152 A HN 0.136 nan 8.150 nan 0.000 0.442 153 I N -0.049 120.537 120.570 0.028 0.000 2.454 153 I HA -0.200 3.826 4.170 -0.240 0.000 0.254 153 I C 2.549 178.737 176.117 0.118 0.000 1.156 153 I CA 0.917 62.242 61.300 0.043 0.000 1.433 153 I CB -0.426 37.563 38.000 -0.018 0.000 1.082 153 I HN 0.423 nan 8.210 nan 0.000 0.432 154 G N 0.445 109.285 108.800 0.067 0.000 2.434 154 G HA2 -0.190 3.626 3.960 -0.240 0.000 0.214 154 G HA3 -0.190 3.626 3.960 -0.240 0.000 0.214 154 G C 1.574 176.516 174.900 0.070 0.000 1.202 154 G CA 1.240 46.367 45.100 0.046 0.000 0.788 154 G HN 0.318 nan 8.290 nan 0.000 0.539 155 T N 0.653 115.255 114.554 0.080 0.000 3.085 155 T HA 0.013 4.219 4.350 -0.240 0.000 0.263 155 T C 1.789 176.547 174.700 0.097 0.000 1.127 155 T CA 0.543 62.683 62.100 0.066 0.000 1.103 155 T CB -0.119 68.786 68.868 0.062 0.000 0.921 155 T HN 0.265 nan 8.240 nan 0.000 0.510 156 F N 1.888 121.844 119.950 0.010 0.000 2.146 156 F HA 0.058 4.440 4.527 -0.241 0.000 0.298 156 F C 1.822 177.635 175.800 0.022 0.000 1.096 156 F CA 0.659 58.673 58.000 0.023 0.000 1.275 156 F CB -0.380 38.634 39.000 0.023 0.000 1.008 156 F HN 0.055 nan 8.300 nan 0.000 0.480 157 L N 0.114 121.345 121.223 0.014 0.000 2.056 157 L HA -0.080 4.116 4.340 -0.240 0.000 0.207 157 L C 2.202 178.996 176.870 -0.127 0.000 1.078 157 L CA 1.479 56.261 54.840 -0.096 0.000 0.749 157 L CB -1.187 40.901 42.059 0.048 0.000 0.901 157 L HN 0.339 nan 8.230 nan 0.000 0.433 158 L N -0.450 120.731 121.223 -0.070 0.000 1.956 158 L HA -0.269 3.927 4.340 -0.240 0.000 0.216 158 L C 2.482 179.278 176.870 -0.122 0.000 1.073 158 L CA 2.672 57.466 54.840 -0.076 0.000 0.762 158 L CB -1.022 41.009 42.059 -0.047 0.000 0.889 158 L HN 0.439 nan 8.230 nan 0.000 0.433 159 M N -1.125 118.398 119.600 -0.130 0.000 2.149 159 M HA -0.185 4.151 4.480 -0.240 0.000 0.261 159 M C 2.010 178.179 176.300 -0.219 0.000 1.064 159 M CA 1.632 56.843 55.300 -0.148 0.000 1.102 159 M CB -0.691 31.852 32.600 -0.094 0.000 1.369 159 M HN 0.389 nan 8.290 nan 0.000 0.408 160 L N -0.909 120.136 121.223 -0.296 0.000 2.079 160 L HA -0.156 4.040 4.340 -0.240 0.000 0.210 160 L C 2.165 178.907 176.870 -0.214 0.000 1.081 160 L CA 1.527 56.193 54.840 -0.290 0.000 0.752 160 L CB -0.691 41.110 42.059 -0.430 0.000 0.896 160 L HN 0.181 nan 8.230 nan 0.000 0.433 161 V N -0.541 119.269 119.914 -0.174 0.000 2.379 161 V HA -0.266 3.710 4.120 -0.240 0.000 0.245 161 V C 2.410 178.404 176.094 -0.168 0.000 1.044 161 V CA 1.871 64.093 62.300 -0.130 0.000 1.036 161 V CB -0.308 31.465 31.823 -0.083 0.000 0.664 161 V HN 0.389 nan 8.190 nan 0.000 0.453 162 I N -0.621 119.841 120.570 -0.180 0.000 2.194 162 I HA -0.320 3.706 4.170 -0.240 0.000 0.246 162 I C 2.546 178.503 176.117 -0.266 0.000 1.093 162 I CA 1.468 62.653 61.300 -0.191 0.000 1.355 162 I CB -0.372 37.523 38.000 -0.175 0.000 1.046 162 I HN 0.280 nan 8.210 nan 0.000 0.413 163 M N 0.105 119.465 119.600 -0.400 0.000 2.099 163 M HA -0.082 4.254 4.480 -0.240 0.000 0.262 163 M C 2.431 178.309 176.300 -0.704 0.000 1.067 163 M CA 1.942 56.832 55.300 -0.684 0.000 1.124 163 M CB -1.775 30.102 32.600 -1.205 0.000 1.353 163 M HN 0.317 nan 8.290 nan 0.000 0.410 164 G N -1.442 107.036 108.800 -0.538 0.000 2.464 164 G HA2 0.012 3.828 3.960 -0.240 0.000 0.217 164 G HA3 0.012 3.828 3.960 -0.240 0.000 0.217 164 G C 1.412 176.259 174.900 -0.088 0.000 1.138 164 G CA 0.506 45.488 45.100 -0.196 0.000 0.793 164 G HN 0.375 nan 8.290 nan 0.000 0.539 165 V N -0.810 119.039 119.914 -0.108 0.000 3.432 165 V HA 0.652 4.628 4.120 -0.240 0.000 0.298 165 V C 1.448 177.514 176.094 -0.047 0.000 1.464 165 V CA 1.146 63.417 62.300 -0.047 0.000 1.046 165 V CB 0.772 32.582 31.823 -0.021 0.000 0.887 165 V HN 0.411 nan 8.190 nan 0.000 0.441 166 A N -1.063 121.701 122.820 -0.093 0.000 1.852 166 A HA 0.246 4.422 4.320 -0.240 0.000 0.205 166 A C 1.596 179.129 177.584 -0.085 0.000 1.757 166 A CA 1.118 53.105 52.037 -0.083 0.000 1.088 166 A CB 0.236 19.171 19.000 -0.108 0.000 1.079 166 A HN 0.159 nan 8.150 nan 0.000 0.524 167 V N 1.236 121.070 119.914 -0.134 0.000 2.407 167 V HA -0.051 3.925 4.120 -0.240 0.000 0.245 167 V C 0.854 176.903 176.094 -0.075 0.000 1.041 167 V CA 1.315 63.546 62.300 -0.115 0.000 1.040 167 V CB -0.561 31.163 31.823 -0.165 0.000 0.671 167 V HN 0.528 nan 8.190 nan 0.000 0.455 168 D N 1.378 121.728 120.400 -0.084 0.000 2.401 168 D HA -0.040 4.455 4.640 -0.240 0.000 0.254 168 D C 1.431 177.736 176.300 0.009 0.000 1.192 168 D CA -0.003 53.995 54.000 -0.003 0.000 0.885 168 D CB 1.134 41.971 40.800 0.062 0.000 1.147 168 D HN 0.399 nan 8.370 nan 0.000 0.478 169 E N 3.269 123.478 120.200 0.015 0.000 2.253 169 E HA -0.277 3.929 4.350 -0.240 0.000 0.202 169 E C 1.621 178.233 176.600 0.020 0.000 1.014 169 E CA 1.370 57.779 56.400 0.015 0.000 0.823 169 E CB -0.783 28.925 29.700 0.013 0.000 0.736 169 E HN 0.580 nan 8.360 nan 0.000 0.478 170 R N 1.317 121.832 120.500 0.025 0.000 2.356 170 R HA 0.507 4.703 4.340 -0.240 0.000 0.234 170 R C 1.150 177.464 176.300 0.024 0.000 0.929 170 R CA 0.664 56.777 56.100 0.023 0.000 1.084 170 R CB -0.621 29.692 30.300 0.020 0.000 1.105 170 R HN 0.287 nan 8.270 nan 0.000 0.515 171 A N 2.519 125.355 122.820 0.025 0.000 2.401 171 A HA 0.549 4.725 4.320 -0.240 0.000 0.259 171 A C -2.103 175.510 177.584 0.048 0.000 1.103 171 A CA -1.430 50.622 52.037 0.025 0.000 0.789 171 A CB 0.192 19.200 19.000 0.014 0.000 1.035 171 A HN 0.363 nan 8.150 nan 0.000 0.491 172 P HA 0.258 nan 4.420 nan 0.000 0.271 172 P C -2.734 174.708 177.300 0.236 0.000 1.233 172 P CA -0.880 62.292 63.100 0.120 0.000 0.764 172 P CB 0.068 31.789 31.700 0.034 0.000 0.825 173 P HA 0.225 nan 4.420 nan 0.000 0.275 173 P C 1.050 178.445 177.300 0.159 0.000 1.227 173 P CA 0.459 63.648 63.100 0.147 0.000 0.781 173 P CB 0.593 32.350 31.700 0.094 0.000 0.906 174 G N 1.184 110.057 108.800 0.122 0.000 2.258 174 G HA2 -0.339 3.477 3.960 -0.240 0.000 0.233 174 G HA3 -0.339 3.477 3.960 -0.240 0.000 0.233 174 G C 0.831 175.782 174.900 0.085 0.000 1.006 174 G CA -0.083 45.068 45.100 0.085 0.000 0.620 174 G HN 0.433 nan 8.290 nan 0.000 0.511 175 F N 1.806 121.825 119.950 0.115 0.000 2.367 175 F HA 0.383 4.765 4.527 -0.242 0.000 0.298 175 F C 2.939 178.772 175.800 0.054 0.000 1.094 175 F CA 1.605 59.669 58.000 0.108 0.000 1.409 175 F CB -0.329 38.705 39.000 0.058 0.000 1.064 175 F HN 0.364 nan 8.300 nan 0.000 0.528 176 A N 0.953 123.855 122.820 0.137 0.000 1.883 176 A HA -0.329 3.847 4.320 -0.240 0.000 0.222 176 A C 2.599 180.086 177.584 -0.162 0.000 1.339 176 A CA 2.596 54.616 52.037 -0.028 0.000 0.692 176 A CB -1.658 17.293 19.000 -0.081 0.000 0.845 176 A HN 0.421 nan 8.150 nan 0.000 0.467 177 G N -0.971 107.523 108.800 -0.510 0.000 2.459 177 G HA2 -0.165 3.651 3.960 -0.240 0.000 0.217 177 G HA3 -0.165 3.651 3.960 -0.240 0.000 0.217 177 G C 1.535 176.309 174.900 -0.209 0.000 1.183 177 G CA 1.387 46.046 45.100 -0.734 0.000 0.776 177 G HN 0.584 nan 8.290 nan 0.000 0.552 178 L N 0.549 121.832 121.223 0.100 0.000 1.989 178 L HA -0.055 4.141 4.340 -0.240 0.000 0.211 178 L C 3.045 179.995 176.870 0.134 0.000 1.071 178 L CA 1.559 56.537 54.840 0.230 0.000 0.749 178 L CB -0.554 41.675 42.059 0.284 0.000 0.890 178 L HN 0.107 nan 8.230 nan 0.000 0.431 179 V N -0.249 119.747 119.914 0.136 0.000 2.261 179 V HA -0.322 3.654 4.120 -0.240 0.000 0.246 179 V C 2.482 178.601 176.094 0.041 0.000 1.047 179 V CA 2.226 64.586 62.300 0.100 0.000 1.015 179 V CB -0.509 31.372 31.823 0.098 0.000 0.642 179 V HN 0.418 nan 8.190 nan 0.000 0.446 180 I N 0.616 121.186 120.570 0.000 0.000 2.208 180 I HA -0.216 3.810 4.170 -0.240 0.000 0.245 180 I C 2.504 178.616 176.117 -0.007 0.000 1.097 180 I CA 1.801 63.085 61.300 -0.027 0.000 1.363 180 I CB -0.831 37.130 38.000 -0.065 0.000 1.051 180 I HN 0.437 nan 8.210 nan 0.000 0.413 181 G N 0.775 109.579 108.800 0.006 0.000 2.404 181 G HA2 -0.155 3.661 3.960 -0.240 0.000 0.214 181 G HA3 -0.155 3.661 3.960 -0.240 0.000 0.214 181 G C 1.677 176.604 174.900 0.045 0.000 1.189 181 G CA 0.263 45.380 45.100 0.029 0.000 0.789 181 G HN 0.245 nan 8.290 nan 0.000 0.533 182 L N 0.683 121.942 121.223 0.060 0.000 2.081 182 L HA -0.138 4.058 4.340 -0.240 0.000 0.212 182 L C 3.182 180.093 176.870 0.068 0.000 1.080 182 L CA 1.565 56.451 54.840 0.077 0.000 0.754 182 L CB -0.750 41.368 42.059 0.099 0.000 0.893 182 L HN 0.200 nan 8.230 nan 0.000 0.433 183 T N -0.625 113.955 114.554 0.044 0.000 2.674 183 T HA -0.173 4.033 4.350 -0.240 0.000 0.265 183 T C 2.015 176.723 174.700 0.013 0.000 1.039 183 T CA 1.480 63.596 62.100 0.026 0.000 1.150 183 T CB -0.286 68.584 68.868 0.003 0.000 0.864 183 T HN 0.056 nan 8.240 nan 0.000 0.427 184 V N 1.555 121.470 119.914 0.002 0.000 2.252 184 V HA -0.203 3.773 4.120 -0.240 0.000 0.249 184 V C 2.892 178.970 176.094 -0.027 0.000 1.056 184 V CA 2.148 64.432 62.300 -0.026 0.000 1.022 184 V CB -1.509 30.305 31.823 -0.016 0.000 0.641 184 V HN 0.634 nan 8.190 nan 0.000 0.445 185 G N -0.158 108.653 108.800 0.018 0.000 2.505 185 G HA2 -0.262 3.554 3.960 -0.240 0.000 0.220 185 G HA3 -0.262 3.554 3.960 -0.240 0.000 0.220 185 G C 1.604 176.550 174.900 0.077 0.000 1.145 185 G CA 1.251 46.369 45.100 0.030 0.000 0.761 185 G HN 0.635 nan 8.290 nan 0.000 0.571 186 G N 0.958 109.816 108.800 0.096 0.000 2.421 186 G HA2 -0.168 3.648 3.960 -0.240 0.000 0.216 186 G HA3 -0.168 3.648 3.960 -0.240 0.000 0.216 186 G C 1.798 176.716 174.900 0.030 0.000 1.171 186 G CA 0.912 46.073 45.100 0.101 0.000 0.775 186 G HN 0.459 nan 8.290 nan 0.000 0.543 187 I N 0.696 121.258 120.570 -0.014 0.000 2.163 187 I HA -0.166 3.860 4.170 -0.240 0.000 0.243 187 I C 2.694 178.736 176.117 -0.125 0.000 1.085 187 I CA 0.885 62.148 61.300 -0.061 0.000 1.347 187 I CB -0.246 37.716 38.000 -0.064 0.000 1.044 187 I HN 0.142 nan 8.210 nan 0.000 0.408 188 I N 0.312 120.794 120.570 -0.145 0.000 2.208 188 I HA -0.314 3.712 4.170 -0.240 0.000 0.245 188 I C 2.563 178.539 176.117 -0.235 0.000 1.097 188 I CA 1.626 62.791 61.300 -0.225 0.000 1.363 188 I CB -0.755 37.132 38.000 -0.188 0.000 1.051 188 I HN 0.282 nan 8.210 nan 0.000 0.413 189 T N 0.213 114.737 114.554 -0.049 0.000 2.699 189 T HA -0.187 4.019 4.350 -0.240 0.000 0.268 189 T C 1.861 176.465 174.700 -0.160 0.000 1.036 189 T CA 2.228 64.337 62.100 0.016 0.000 1.147 189 T CB -0.296 68.687 68.868 0.191 0.000 0.862 189 T HN 0.428 nan 8.240 nan 0.000 0.446 190 T N 1.649 116.108 114.554 -0.159 0.000 2.814 190 T HA 0.151 4.357 4.350 -0.240 0.000 0.254 190 T C 1.829 176.351 174.700 -0.298 0.000 1.037 190 T CA 0.432 62.423 62.100 -0.181 0.000 1.143 190 T CB -0.074 68.732 68.868 -0.104 0.000 0.866 190 T HN 0.169 nan 8.240 nan 0.000 0.431 191 I N 1.846 122.230 120.570 -0.310 0.000 3.059 191 I HA 0.082 4.108 4.170 -0.240 0.000 0.270 191 I C 2.672 178.457 176.117 -0.553 0.000 1.238 191 I CA 0.479 61.584 61.300 -0.325 0.000 1.478 191 I CB -1.733 36.142 38.000 -0.208 0.000 1.097 191 I HN 0.275 nan 8.210 nan 0.000 0.455 192 G N 1.514 109.774 108.800 -0.900 0.000 2.553 192 G HA2 -0.351 3.465 3.960 -0.240 0.000 0.218 192 G HA3 -0.351 3.465 3.960 -0.240 0.000 0.218 192 G C 1.373 175.294 174.900 -1.632 0.000 1.195 192 G CA 1.027 45.170 45.100 -1.595 0.000 0.779 192 G HN 0.394 nan 8.290 nan 0.000 0.577 193 N N -0.239 117.504 118.700 -1.596 0.000 2.434 193 N HA 0.202 4.798 4.740 -0.240 0.000 0.196 193 N C 1.682 176.417 175.510 -1.293 0.000 1.183 193 N CA 0.013 52.191 53.050 -1.453 0.000 0.849 193 N CB -0.029 38.005 38.487 -0.754 0.000 0.992 193 N HN 0.445 nan 8.380 nan 0.000 0.460 194 I N -2.306 117.814 120.570 -0.749 0.000 3.300 194 I HA 0.035 4.061 4.170 -0.240 0.000 0.279 194 I C 1.315 177.430 176.117 -0.003 0.000 1.172 194 I CA 0.764 61.928 61.300 -0.227 0.000 1.431 194 I CB 0.373 38.312 38.000 -0.100 0.000 1.240 194 I HN 0.209 nan 8.210 nan 0.000 0.453 195 T N -3.384 111.153 114.554 -0.029 0.000 3.130 195 T HA 0.368 4.574 4.350 -0.240 0.000 0.288 195 T C 1.307 176.195 174.700 0.313 0.000 0.936 195 T CA 0.425 62.676 62.100 0.251 0.000 0.897 195 T CB 0.933 69.934 68.868 0.221 0.000 1.178 195 T HN 0.418 nan 8.240 nan 0.000 0.543 196 G N 1.336 110.223 108.800 0.145 0.000 2.176 196 G HA2 -0.260 3.556 3.960 -0.240 0.000 0.253 196 G HA3 -0.260 3.556 3.960 -0.240 0.000 0.253 196 G C 0.313 175.185 174.900 -0.048 0.000 0.979 196 G CA 0.265 45.463 45.100 0.163 0.000 0.641 196 G HN 1.515 nan 8.290 nan 0.000 0.530 197 S N -0.952 114.681 115.700 -0.111 0.000 3.310 197 S HA -0.191 4.134 4.470 -0.240 0.000 0.381 197 S C 1.643 176.137 174.600 -0.176 0.000 0.908 197 S CA 1.471 59.573 58.200 -0.163 0.000 1.333 197 S CB -1.145 61.880 63.200 -0.291 0.000 0.931 197 S HN 2.020 nan 8.310 nan 0.000 0.570 198 S N 2.272 117.934 115.700 -0.063 0.000 2.341 198 S HA 0.120 4.446 4.470 -0.240 0.000 0.216 198 S C 1.259 175.825 174.600 -0.057 0.000 1.034 198 S CA 1.399 59.541 58.200 -0.097 0.000 0.964 198 S CB -0.319 62.807 63.200 -0.123 0.000 0.882 198 S HN 1.239 nan 8.310 nan 0.000 0.469 199 L N 0.824 122.060 121.223 0.021 0.000 4.625 199 L HA -0.137 4.059 4.340 -0.240 0.000 0.428 199 L C -0.249 176.637 176.870 0.026 0.000 1.129 199 L CA 0.999 55.849 54.840 0.016 0.000 0.978 199 L CB -2.365 39.675 42.059 -0.031 0.000 2.043 199 L HN 0.523 nan 8.230 nan 0.000 0.847 200 N N -2.025 116.695 118.700 0.034 0.000 2.697 200 N HA 0.304 4.900 4.740 -0.240 0.000 0.271 200 N C -2.279 173.237 175.510 0.009 0.000 1.149 200 N CA -1.219 51.848 53.050 0.027 0.000 0.939 200 N CB 1.867 40.368 38.487 0.024 0.000 1.534 200 N HN -0.368 nan 8.380 nan 0.000 0.556 201 P HA -0.019 nan 4.420 nan 0.000 0.217 201 P C 0.994 178.238 177.300 -0.092 0.000 1.150 201 P CA 1.436 64.524 63.100 -0.020 0.000 0.832 201 P CB 0.335 32.084 31.700 0.083 0.000 0.787 202 A N -0.046 122.668 122.820 -0.176 0.000 1.969 202 A HA -0.178 3.998 4.320 -0.240 0.000 0.218 202 A C 2.382 179.889 177.584 -0.129 0.000 1.169 202 A CA 1.192 52.980 52.037 -0.414 0.000 0.635 202 A CB -1.002 17.876 19.000 -0.204 0.000 0.810 202 A HN -0.006 nan 8.150 nan 0.000 0.445 203 R N -0.404 120.072 120.500 -0.041 0.000 2.148 203 R HA -0.061 4.135 4.340 -0.240 0.000 0.223 203 R C 1.668 177.946 176.300 -0.035 0.000 1.088 203 R CA 1.873 57.977 56.100 0.007 0.000 0.985 203 R CB -0.729 29.610 30.300 0.065 0.000 0.880 203 R HN 0.450 nan 8.270 nan 0.000 0.451 204 T N 0.899 115.396 114.554 -0.094 0.000 2.809 204 T HA -0.078 4.128 4.350 -0.240 0.000 0.260 204 T C 1.385 175.976 174.700 -0.181 0.000 1.039 204 T CA 1.237 63.189 62.100 -0.246 0.000 1.141 204 T CB -0.410 68.215 68.868 -0.406 0.000 0.869 204 T HN 0.269 nan 8.240 nan 0.000 0.437 205 F N 2.205 122.096 119.950 -0.100 0.000 2.063 205 F HA -0.141 4.244 4.527 -0.237 0.000 0.298 205 F C 2.321 178.091 175.800 -0.050 0.000 1.109 205 F CA 1.705 59.663 58.000 -0.070 0.000 1.212 205 F CB -0.981 37.870 39.000 -0.249 0.000 0.973 205 F HN 0.191 nan 8.300 nan 0.000 0.480 206 G N 0.503 109.357 108.800 0.090 0.000 2.672 206 G HA2 -0.316 3.500 3.960 -0.240 0.000 0.218 206 G HA3 -0.316 3.500 3.960 -0.240 0.000 0.218 206 G C -0.629 174.211 174.900 -0.100 0.000 1.238 206 G CA 1.329 46.443 45.100 0.022 0.000 0.791 206 G HN 0.324 nan 8.290 nan 0.000 0.606 207 P HA -0.140 nan 4.420 nan 0.000 0.215 207 P C 1.449 178.679 177.300 -0.118 0.000 1.157 207 P CA 1.207 64.258 63.100 -0.081 0.000 0.874 207 P CB -0.181 31.500 31.700 -0.033 0.000 0.790 208 Y N -0.977 119.036 120.300 -0.478 0.000 2.151 208 Y HA -0.172 4.235 4.550 -0.237 0.000 0.284 208 Y C 2.371 177.817 175.900 -0.756 0.000 1.166 208 Y CA 0.747 58.338 58.100 -0.848 0.000 1.163 208 Y CB -1.528 36.074 38.460 -1.430 0.000 0.974 208 Y HN -0.124 nan 8.280 nan 0.000 0.511 209 L N -0.319 120.688 121.223 -0.359 0.000 1.976 209 L HA -0.074 4.122 4.340 -0.240 0.000 0.209 209 L C 2.596 179.431 176.870 -0.057 0.000 1.071 209 L CA 2.248 57.031 54.840 -0.095 0.000 0.746 209 L CB -1.253 40.648 42.059 -0.264 0.000 0.890 209 L HN 0.204 nan 8.230 nan 0.000 0.432 210 G N -1.080 107.669 108.800 -0.085 0.000 2.513 210 G HA2 -0.347 3.469 3.960 -0.240 0.000 0.219 210 G HA3 -0.347 3.469 3.960 -0.240 0.000 0.219 210 G C 1.249 176.107 174.900 -0.070 0.000 1.160 210 G CA 1.125 46.195 45.100 -0.051 0.000 0.767 210 G HN 0.447 nan 8.290 nan 0.000 0.571 211 D N 0.612 120.933 120.400 -0.132 0.000 2.084 211 D HA -0.119 4.377 4.640 -0.240 0.000 0.194 211 D C 3.010 179.234 176.300 -0.127 0.000 0.990 211 D CA 1.735 55.639 54.000 -0.161 0.000 0.826 211 D CB -0.512 40.125 40.800 -0.271 0.000 0.971 211 D HN 0.458 nan 8.370 nan 0.000 0.453 212 S N -0.214 115.413 115.700 -0.121 0.000 2.481 212 S HA -0.037 4.289 4.470 -0.240 0.000 0.231 212 S C 2.024 176.652 174.600 0.046 0.000 0.996 212 S CA 0.184 58.388 58.200 0.005 0.000 0.942 212 S CB -0.343 62.990 63.200 0.222 0.000 0.768 212 S HN 0.232 nan 8.310 nan 0.000 0.520 213 L N -0.470 120.768 121.223 0.024 0.000 2.179 213 L HA 0.309 4.505 4.340 -0.240 0.000 0.208 213 L C 2.085 178.957 176.870 0.005 0.000 1.096 213 L CA 0.918 55.773 54.840 0.025 0.000 0.779 213 L CB -0.093 41.981 42.059 0.025 0.000 0.922 213 L HN 0.341 nan 8.230 nan 0.000 0.443 214 M N -0.451 119.139 119.600 -0.017 0.000 2.530 214 M HA 0.239 4.575 4.480 -0.240 0.000 0.231 214 M C 1.039 177.322 176.300 -0.029 0.000 1.180 214 M CA 0.628 55.914 55.300 -0.024 0.000 0.985 214 M CB -0.090 32.488 32.600 -0.036 0.000 1.623 214 M HN 0.239 nan 8.290 nan 0.000 0.475 215 G N 0.297 109.084 108.800 -0.022 0.000 2.194 215 G HA2 -0.215 3.601 3.960 -0.240 0.000 0.236 215 G HA3 -0.215 3.601 3.960 -0.240 0.000 0.236 215 G C 0.215 175.092 174.900 -0.038 0.000 0.987 215 G CA 0.072 45.159 45.100 -0.021 0.000 0.635 215 G HN 0.472 nan 8.290 nan 0.000 0.520 216 I N 1.930 122.459 120.570 -0.068 0.000 2.361 216 I HA 0.266 4.292 4.170 -0.240 0.000 0.282 216 I C 0.100 176.119 176.117 -0.163 0.000 1.075 216 I CA -0.888 60.347 61.300 -0.109 0.000 1.205 216 I CB 0.932 38.852 38.000 -0.133 0.000 1.406 216 I HN 0.106 nan 8.210 nan 0.000 0.481 217 N N 6.374 125.009 118.700 -0.107 0.000 2.411 217 N HA 0.286 4.882 4.740 -0.240 0.000 0.259 217 N C -0.145 175.243 175.510 -0.204 0.000 1.103 217 N CA 0.095 53.085 53.050 -0.100 0.000 0.954 217 N CB 0.868 39.381 38.487 0.043 0.000 1.085 217 N HN 0.536 nan 8.380 nan 0.000 0.485 218 L N 2.929 123.859 121.223 -0.488 0.000 3.298 218 L HA 0.334 4.530 4.340 -0.240 0.000 0.296 218 L C 0.441 177.149 176.870 -0.269 0.000 1.237 218 L CA -0.264 54.293 54.840 -0.471 0.000 1.038 218 L CB 0.099 41.611 42.059 -0.911 0.000 1.423 218 L HN 0.580 nan 8.230 nan 0.000 0.605 219 W N 0.138 121.468 121.300 0.050 0.000 2.468 219 W HA -0.126 4.389 4.660 -0.242 0.000 0.262 219 W C 2.056 178.709 176.519 0.224 0.000 1.241 219 W CA 0.302 57.798 57.345 0.253 0.000 1.232 219 W CB -0.317 29.205 29.460 0.103 0.000 1.124 219 W HN 0.236 nan 8.180 nan 0.000 0.597 220 Q N -0.808 119.085 119.800 0.156 0.000 2.217 220 Q HA -0.228 3.968 4.340 -0.240 0.000 0.209 220 Q C 1.216 177.169 176.000 -0.078 0.000 0.988 220 Q CA 1.751 57.491 55.803 -0.105 0.000 0.878 220 Q CB -0.872 27.575 28.738 -0.485 0.000 0.909 220 Q HN 0.495 nan 8.270 nan 0.000 0.424 221 Y N -2.254 118.271 120.300 0.376 0.000 2.482 221 Y HA 0.111 4.517 4.550 -0.241 0.000 0.270 221 Y C 1.385 177.609 175.900 0.539 0.000 1.152 221 Y CA -0.660 57.692 58.100 0.420 0.000 1.292 221 Y CB -0.086 38.665 38.460 0.486 0.000 1.070 221 Y HN 0.044 nan 8.280 nan 0.000 0.528 222 F N 2.709 122.994 119.950 0.559 0.000 2.126 222 F HA -0.120 4.264 4.527 -0.238 0.000 0.299 222 F C -0.656 175.318 175.800 0.291 0.000 1.096 222 F CA 0.692 58.946 58.000 0.423 0.000 1.255 222 F CB -1.391 37.915 39.000 0.510 0.000 0.997 222 F HN -0.030 nan 8.300 nan 0.000 0.479 223 P HA -0.211 nan 4.420 nan 0.000 0.216 223 P C 2.175 179.440 177.300 -0.059 0.000 1.150 223 P CA 1.786 64.921 63.100 0.058 0.000 0.843 223 P CB -0.243 31.512 31.700 0.092 0.000 0.787 224 I N -2.205 118.301 120.570 -0.107 0.000 2.335 224 I HA -0.246 3.780 4.170 -0.240 0.000 0.251 224 I C 1.675 177.466 176.117 -0.545 0.000 1.129 224 I CA 1.544 62.631 61.300 -0.354 0.000 1.402 224 I CB -0.559 37.117 38.000 -0.539 0.000 1.069 224 I HN -0.060 nan 8.210 nan 0.000 0.424 225 Y N -1.486 118.772 120.300 -0.070 0.000 2.458 225 Y HA 0.149 4.554 4.550 -0.242 0.000 0.256 225 Y C 1.714 177.470 175.900 -0.239 0.000 1.159 225 Y CA -0.029 57.981 58.100 -0.151 0.000 1.261 225 Y CB -0.148 38.204 38.460 -0.180 0.000 1.119 225 Y HN -0.104 nan 8.280 nan 0.000 0.524 226 V N -1.141 118.665 119.914 -0.180 0.000 2.721 226 V HA -0.085 3.891 4.120 -0.240 0.000 0.236 226 V C 1.998 178.062 176.094 -0.050 0.000 1.116 226 V CA 0.694 62.910 62.300 -0.139 0.000 1.148 226 V CB -0.302 31.408 31.823 -0.188 0.000 0.886 226 V HN 0.168 nan 8.190 nan 0.000 0.490 227 I N 1.433 121.974 120.570 -0.048 0.000 2.127 227 I HA -0.178 3.848 4.170 -0.240 0.000 0.241 227 I C 2.657 178.768 176.117 -0.011 0.000 1.075 227 I CA 2.059 63.349 61.300 -0.016 0.000 1.334 227 I CB -0.940 37.054 38.000 -0.010 0.000 1.040 227 I HN 0.428 nan 8.210 nan 0.000 0.405 228 G N 1.378 110.156 108.800 -0.037 0.000 2.514 228 G HA2 -0.207 3.609 3.960 -0.240 0.000 0.217 228 G HA3 -0.207 3.609 3.960 -0.240 0.000 0.217 228 G C -0.634 174.276 174.900 0.016 0.000 1.198 228 G CA 0.952 46.038 45.100 -0.024 0.000 0.780 228 G HN 0.296 nan 8.290 nan 0.000 0.565 229 P HA -0.037 nan 4.420 nan 0.000 0.215 229 P C 1.944 179.282 177.300 0.063 0.000 1.153 229 P CA 0.802 63.932 63.100 0.051 0.000 0.853 229 P CB -0.048 31.683 31.700 0.052 0.000 0.788 230 I N -1.285 119.319 120.570 0.057 0.000 2.163 230 I HA -0.185 3.841 4.170 -0.240 0.000 0.240 230 I C 2.145 178.314 176.117 0.086 0.000 1.081 230 I CA 1.260 62.607 61.300 0.077 0.000 1.353 230 I CB -0.646 37.396 38.000 0.069 0.000 1.054 230 I HN -0.213 nan 8.210 nan 0.000 0.407 231 V N 0.987 120.939 119.914 0.063 0.000 2.490 231 V HA -0.220 3.756 4.120 -0.240 0.000 0.250 231 V C 2.483 178.632 176.094 0.092 0.000 1.061 231 V CA 2.060 64.395 62.300 0.059 0.000 1.064 231 V CB -1.384 30.456 31.823 0.028 0.000 0.670 231 V HN 0.595 nan 8.190 nan 0.000 0.461 232 G N -0.439 108.424 108.800 0.105 0.000 2.404 232 G HA2 -0.147 3.668 3.960 -0.240 0.000 0.215 232 G HA3 -0.147 3.668 3.960 -0.240 0.000 0.215 232 G C 1.763 176.796 174.900 0.222 0.000 1.174 232 G CA 0.950 46.157 45.100 0.179 0.000 0.780 232 G HN 0.591 nan 8.290 nan 0.000 0.537 233 A N 0.059 122.968 122.820 0.148 0.000 1.873 233 A HA 0.135 4.311 4.320 -0.240 0.000 0.215 233 A C 2.595 180.282 177.584 0.170 0.000 1.186 233 A CA 1.729 53.839 52.037 0.122 0.000 0.616 233 A CB -0.642 18.412 19.000 0.090 0.000 0.823 233 A HN 0.233 nan 8.150 nan 0.000 0.442 234 V N -0.027 120.006 119.914 0.197 0.000 2.343 234 V HA -0.238 3.738 4.120 -0.240 0.000 0.247 234 V C 3.072 179.354 176.094 0.315 0.000 1.051 234 V CA 1.878 64.342 62.300 0.273 0.000 1.036 234 V CB -1.240 30.704 31.823 0.202 0.000 0.654 234 V HN 0.614 nan 8.190 nan 0.000 0.451 235 A N 0.131 123.097 122.820 0.243 0.000 1.883 235 A HA -0.206 3.970 4.320 -0.240 0.000 0.217 235 A C 2.448 180.274 177.584 0.403 0.000 1.186 235 A CA 2.432 54.637 52.037 0.280 0.000 0.624 235 A CB -0.929 18.212 19.000 0.236 0.000 0.822 235 A HN 0.588 nan 8.150 nan 0.000 0.444 236 A N -0.261 122.788 122.820 0.381 0.000 1.883 236 A HA 0.122 4.298 4.320 -0.240 0.000 0.217 236 A C 2.550 180.220 177.584 0.143 0.000 1.186 236 A CA 2.390 54.497 52.037 0.116 0.000 0.624 236 A CB -1.145 17.708 19.000 -0.245 0.000 0.822 236 A HN 1.144 nan 8.150 nan 0.000 0.444 237 A N -1.518 121.399 122.820 0.162 0.000 1.883 237 A HA -0.166 4.009 4.320 -0.240 0.000 0.217 237 A C 1.973 179.646 177.584 0.148 0.000 1.186 237 A CA 1.550 53.653 52.037 0.109 0.000 0.624 237 A CB -0.911 18.143 19.000 0.090 0.000 0.822 237 A HN 0.730 nan 8.150 nan 0.000 0.444 238 W N -0.819 120.550 121.300 0.114 0.000 2.418 238 W HA 0.026 4.620 4.660 -0.110 0.000 0.292 238 W C 2.010 178.620 176.519 0.152 0.000 1.213 238 W CA 1.043 58.456 57.345 0.114 0.000 1.283 238 W CB -0.481 29.027 29.460 0.079 0.000 1.119 238 W HN 0.354 nan 8.180 nan 0.000 0.542 239 L N -0.765 120.688 121.223 0.384 0.000 2.046 239 L HA -0.213 3.983 4.340 -0.240 0.000 0.208 239 L C 2.350 179.388 176.870 0.280 0.000 1.077 239 L CA 1.821 56.851 54.840 0.317 0.000 0.747 239 L CB -1.351 40.913 42.059 0.342 0.000 0.896 239 L HN 0.127 nan 8.230 nan 0.000 0.432 240 Y N 0.608 120.980 120.300 0.120 0.000 2.081 240 Y HA -0.356 4.044 4.550 -0.250 0.000 0.280 240 Y C 2.514 178.436 175.900 0.037 0.000 1.163 240 Y CA 2.477 60.604 58.100 0.046 0.000 1.135 240 Y CB -0.413 38.033 38.460 -0.024 0.000 0.970 240 Y HN 0.363 nan 8.280 nan 0.000 0.498 241 N N -1.139 117.658 118.700 0.162 0.000 2.104 241 N HA -0.282 4.314 4.740 -0.240 0.000 0.190 241 N C 1.808 177.321 175.510 0.005 0.000 1.024 241 N CA 1.587 54.663 53.050 0.043 0.000 0.853 241 N CB -0.626 37.835 38.487 -0.044 0.000 1.008 241 N HN 0.503 nan 8.380 nan 0.000 0.424 242 Y N 1.879 122.171 120.300 -0.014 0.000 2.224 242 Y HA -0.112 4.288 4.550 -0.249 0.000 0.289 242 Y C 2.088 177.958 175.900 -0.051 0.000 1.146 242 Y CA 1.260 59.360 58.100 -0.000 0.000 1.182 242 Y CB -0.314 38.184 38.460 0.063 0.000 0.983 242 Y HN -0.026 nan 8.280 nan 0.000 0.524 243 L N -0.315 120.851 121.223 -0.095 0.000 2.240 243 L HA 0.014 4.210 4.340 -0.240 0.000 0.211 243 L C 2.151 178.841 176.870 -0.301 0.000 1.106 243 L CA 0.838 55.548 54.840 -0.217 0.000 0.793 243 L CB -0.409 41.588 42.059 -0.103 0.000 0.927 243 L HN 0.313 nan 8.230 nan 0.000 0.446 244 A N 0.177 122.796 122.820 -0.334 0.000 2.462 244 A HA 0.235 4.410 4.320 -0.240 0.000 0.261 244 A C 0.452 177.925 177.584 -0.185 0.000 1.323 244 A CA -0.061 51.797 52.037 -0.298 0.000 0.913 244 A CB -0.342 18.407 19.000 -0.417 0.000 1.028 244 A HN 0.400 nan 8.150 nan 0.000 0.511 245 K N 0.000 120.284 120.400 -0.193 0.000 2.780 245 K HA 0.000 4.176 4.320 -0.240 0.000 0.191 245 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 245 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543