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 1fpd_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.535 175.510 0.042 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.507 38.487 0.033 0.000 1.341 10 I N 1.613 122.210 120.570 0.044 0.000 2.638 10 I HA 0.128 nan 4.170 nan 0.000 0.286 10 I C -1.325 174.839 176.117 0.079 0.000 1.088 10 I CA -0.370 60.964 61.300 0.056 0.000 1.397 10 I CB 1.037 39.067 38.000 0.050 0.000 1.414 10 I HN -0.087 8.147 8.210 0.039 0.000 0.566 11 V N 6.265 126.243 119.914 0.106 0.000 2.407 11 V HA 0.307 nan 4.120 nan 0.000 0.291 11 V C -0.810 175.399 176.094 0.191 0.000 1.018 11 V CA -0.781 61.613 62.300 0.155 0.000 0.842 11 V CB 0.921 32.862 31.823 0.198 0.000 0.996 11 V HN 0.466 8.714 8.190 0.097 0.000 0.426 12 T N 3.402 118.057 114.554 0.169 0.000 2.902 12 T HA 0.571 nan 4.350 nan 0.000 0.280 12 T C 0.461 175.246 174.700 0.143 0.000 0.992 12 T CA -1.067 61.130 62.100 0.161 0.000 1.015 12 T CB 2.182 71.112 68.868 0.103 0.000 1.044 12 T HN -0.016 8.309 8.240 0.143 0.000 0.520 13 L N 1.247 122.476 121.223 0.010 0.000 2.046 13 L HA -0.236 nan 4.340 nan 0.000 0.208 13 L C 1.154 177.970 176.870 -0.090 0.000 1.077 13 L CA 3.752 58.396 54.840 -0.327 0.000 0.747 13 L CB -0.133 41.564 42.059 -0.603 0.000 0.896 13 L HN 0.332 8.615 8.230 0.089 0.000 0.432 14 T N 0.667 115.212 114.554 -0.015 0.000 2.684 14 T HA -0.436 nan 4.350 nan 0.000 0.267 14 T C 2.058 176.779 174.700 0.035 0.000 1.036 14 T CA 4.947 67.048 62.100 0.003 0.000 1.148 14 T CB -0.701 68.176 68.868 0.015 0.000 0.863 14 T HN 0.106 8.344 8.240 0.014 0.010 0.436 15 R N 1.992 122.534 120.500 0.072 0.000 2.066 15 R HA -0.279 nan 4.340 nan 0.000 0.232 15 R C 1.561 177.927 176.300 0.111 0.000 1.131 15 R CA 3.072 59.219 56.100 0.079 0.000 0.955 15 R CB -0.325 30.029 30.300 0.091 0.000 0.851 15 R HN -0.607 7.711 8.270 0.080 0.000 0.432 16 F N 0.325 120.286 119.950 0.017 0.000 2.095 16 F HA -0.420 nan 4.527 nan 0.000 0.298 16 F C 1.690 177.489 175.800 -0.001 0.000 1.104 16 F CA 3.903 61.930 58.000 0.044 0.000 1.232 16 F CB 0.055 39.137 39.000 0.136 0.000 0.987 16 F HN -0.136 8.338 8.300 0.291 0.000 0.475 17 V N -0.400 119.616 119.914 0.170 0.000 2.287 17 V HA -0.561 nan 4.120 nan 0.000 0.248 17 V C 1.804 177.853 176.094 -0.075 0.000 1.053 17 V CA 4.856 67.171 62.300 0.024 0.000 1.027 17 V CB -0.723 31.108 31.823 0.013 0.000 0.646 17 V HN 0.432 8.761 8.190 0.232 0.000 0.447 18 M N -0.587 118.985 119.600 -0.046 0.000 2.117 18 M HA -0.418 nan 4.480 nan 0.000 0.262 18 M C 1.601 177.856 176.300 -0.075 0.000 1.065 18 M CA 2.909 58.179 55.300 -0.050 0.000 1.114 18 M CB -0.341 32.244 32.600 -0.025 0.000 1.361 18 M HN -0.425 7.858 8.290 -0.012 0.000 0.408 19 E N -0.640 119.504 120.200 -0.093 0.000 2.058 19 E HA -0.484 nan 4.350 nan 0.000 0.194 19 E C 2.270 178.774 176.600 -0.161 0.000 0.997 19 E CA 3.506 59.839 56.400 -0.112 0.000 0.801 19 E CB -0.193 29.440 29.700 -0.111 0.000 0.746 19 E HN 0.143 8.458 8.360 -0.075 0.000 0.450 20 Q N -2.442 117.199 119.800 -0.265 0.000 2.167 20 Q HA -0.224 nan 4.340 nan 0.000 0.202 20 Q C 3.098 179.017 176.000 -0.134 0.000 0.970 20 Q CA 2.359 58.009 55.803 -0.255 0.000 0.855 20 Q CB -0.340 28.168 28.738 -0.384 0.000 0.911 20 Q HN 0.062 8.129 8.270 -0.338 0.000 0.438 21 G N -1.592 107.144 108.800 -0.107 0.000 2.448 21 G HA2 -0.300 nan 3.960 nan 0.000 0.218 21 G HA3 -0.300 nan 3.960 nan 0.000 0.218 21 G C 0.901 175.774 174.900 -0.045 0.000 1.135 21 G CA 1.396 46.459 45.100 -0.061 0.000 0.784 21 G HN 0.284 8.402 8.290 -0.122 0.099 0.543 22 R N 1.441 121.909 120.500 -0.053 0.000 2.057 22 R HA -0.224 nan 4.340 nan 0.000 0.229 22 R C 2.928 179.207 176.300 -0.035 0.000 1.136 22 R CA 3.384 59.461 56.100 -0.037 0.000 0.952 22 R CB -0.154 30.124 30.300 -0.037 0.000 0.848 22 R HN -0.151 7.937 8.270 -0.071 0.140 0.430 23 K N -0.192 120.179 120.400 -0.048 0.000 2.160 23 K HA -0.296 nan 4.320 nan 0.000 0.206 23 K C 1.364 177.949 176.600 -0.026 0.000 1.047 23 K CA 2.803 59.066 56.287 -0.039 0.000 0.930 23 K CB -0.302 32.165 32.500 -0.054 0.000 0.720 23 K HN 0.007 8.217 8.250 -0.067 0.000 0.450 24 A N -4.356 118.448 122.820 -0.027 0.000 2.251 24 A HA 0.026 nan 4.320 nan 0.000 0.209 24 A C -0.588 176.996 177.584 0.001 0.000 1.187 24 A CA -0.440 51.592 52.037 -0.009 0.000 0.823 24 A CB 0.100 19.096 19.000 -0.006 0.000 0.846 24 A HN -0.650 7.353 8.150 -0.039 0.123 0.486 25 R N -3.686 116.811 120.500 -0.005 0.000 3.264 25 R HA -0.339 nan 4.340 nan 0.000 0.251 25 R C 0.043 176.350 176.300 0.011 0.000 0.971 25 R CA 0.024 56.124 56.100 0.002 0.000 0.658 25 R CB -2.451 27.852 30.300 0.004 0.000 1.095 25 R HN -0.032 8.031 8.270 -0.013 0.199 0.443 26 G N -1.460 107.347 108.800 0.012 0.000 2.504 26 G HA2 0.068 nan 3.960 nan 0.000 0.288 26 G HA3 0.068 nan 3.960 nan 0.000 0.288 26 G C 0.497 175.412 174.900 0.026 0.000 1.182 26 G CA -0.392 44.725 45.100 0.029 0.000 0.894 26 G HN -0.509 7.782 8.290 0.001 0.000 0.521 27 T N -3.626 110.952 114.554 0.040 0.000 3.215 27 T HA 0.017 nan 4.350 nan 0.000 0.254 27 T C 1.299 176.016 174.700 0.028 0.000 1.149 27 T CA -0.009 62.110 62.100 0.031 0.000 1.042 27 T CB -0.631 68.260 68.868 0.038 0.000 0.966 27 T HN 0.369 8.643 8.240 0.057 0.000 0.534 28 G N 1.459 110.275 108.800 0.026 0.000 2.157 28 G HA2 -0.370 nan 3.960 nan 0.000 0.248 28 G HA3 -0.370 nan 3.960 nan 0.000 0.248 28 G C 0.415 175.330 174.900 0.026 0.000 0.979 28 G CA 0.127 45.235 45.100 0.012 0.000 0.650 28 G HN -0.079 8.136 8.290 0.029 0.093 0.529 29 E N 0.643 120.885 120.200 0.069 0.000 2.072 29 E HA -0.278 nan 4.350 nan 0.000 0.190 29 E C 0.878 177.508 176.600 0.050 0.000 0.982 29 E CA 2.488 58.956 56.400 0.114 0.000 0.803 29 E CB -0.058 29.772 29.700 0.216 0.000 0.755 29 E HN -0.333 8.024 8.360 0.083 0.053 0.453 30 M N -1.510 118.077 119.600 -0.020 0.000 2.254 30 M HA -0.186 nan 4.480 nan 0.000 0.265 30 M C 1.068 177.259 176.300 -0.182 0.000 1.066 30 M CA 3.688 58.817 55.300 -0.286 0.000 1.123 30 M CB -0.495 31.896 32.600 -0.348 0.000 1.388 30 M HN 0.223 8.555 8.290 0.069 0.000 0.425 31 T N 1.635 116.133 114.554 -0.093 0.000 2.720 31 T HA -0.375 nan 4.350 nan 0.000 0.268 31 T C 2.328 176.980 174.700 -0.079 0.000 1.037 31 T CA 4.725 66.778 62.100 -0.078 0.000 1.144 31 T CB -0.973 67.866 68.868 -0.049 0.000 0.864 31 T HN 0.031 8.226 8.240 -0.056 0.012 0.444 32 Q N 0.530 120.297 119.800 -0.056 0.000 2.119 32 Q HA -0.251 nan 4.340 nan 0.000 0.201 32 Q C 2.375 178.332 176.000 -0.072 0.000 0.972 32 Q CA 2.987 58.765 55.803 -0.042 0.000 0.847 32 Q CB -0.560 28.178 28.738 0.000 0.000 0.903 32 Q HN -0.505 7.742 8.270 -0.038 0.000 0.433 33 L N 0.920 122.078 121.223 -0.107 0.000 2.017 33 L HA -0.265 nan 4.340 nan 0.000 0.208 33 L C 1.709 178.457 176.870 -0.203 0.000 1.073 33 L CA 3.080 57.826 54.840 -0.156 0.000 0.745 33 L CB -0.317 41.602 42.059 -0.233 0.000 0.894 33 L HN -0.550 7.530 8.230 -0.110 0.085 0.432 34 L N -2.676 118.423 121.223 -0.208 0.000 2.141 34 L HA -0.505 nan 4.340 nan 0.000 0.209 34 L C 2.259 179.010 176.870 -0.198 0.000 1.094 34 L CA 3.302 58.008 54.840 -0.222 0.000 0.763 34 L CB -0.874 41.081 42.059 -0.175 0.000 0.908 34 L HN 0.261 8.373 8.230 -0.196 0.000 0.437 35 N N -0.372 118.244 118.700 -0.140 0.000 2.216 35 N HA -0.250 nan 4.740 nan 0.000 0.183 35 N C 2.523 177.968 175.510 -0.108 0.000 1.017 35 N CA 3.209 56.195 53.050 -0.107 0.000 0.861 35 N CB 0.043 38.490 38.487 -0.067 0.000 0.986 35 N HN 0.120 8.321 8.380 -0.123 0.105 0.428 36 S N 1.837 117.466 115.700 -0.117 0.000 2.368 36 S HA -0.274 nan 4.470 nan 0.000 0.225 36 S C 1.790 176.290 174.600 -0.166 0.000 1.030 36 S CA 3.834 61.965 58.200 -0.116 0.000 0.999 36 S CB -0.149 62.984 63.200 -0.111 0.000 0.844 36 S HN -0.039 8.123 8.310 -0.118 0.077 0.459 37 L N 1.209 122.283 121.223 -0.248 0.000 1.994 37 L HA -0.234 nan 4.340 nan 0.000 0.208 37 L C 1.703 178.422 176.870 -0.253 0.000 1.071 37 L CA 2.509 57.140 54.840 -0.347 0.000 0.745 37 L CB -1.310 40.404 42.059 -0.576 0.000 0.892 37 L HN -0.037 8.039 8.230 -0.255 0.000 0.431 38 C N -1.162 118.002 119.300 -0.227 0.000 2.401 38 C HA -0.505 nan 4.460 nan 0.000 0.276 38 C C 1.928 176.941 174.990 0.038 0.000 1.233 38 C CA 4.151 63.091 59.018 -0.130 0.000 1.753 38 C CB -1.832 25.831 27.740 -0.129 0.000 2.029 38 C HN -0.336 7.744 8.230 -0.250 0.000 0.478 39 T N 1.770 116.318 114.554 -0.011 0.000 2.746 39 T HA -0.367 nan 4.350 nan 0.000 0.267 39 T C 1.884 176.586 174.700 0.004 0.000 1.039 39 T CA 5.170 67.276 62.100 0.009 0.000 1.142 39 T CB -0.462 68.394 68.868 -0.021 0.000 0.866 39 T HN -0.376 7.743 8.240 -0.059 0.086 0.444 40 A N 0.876 123.672 122.820 -0.040 0.000 1.930 40 A HA -0.155 nan 4.320 nan 0.000 0.217 40 A C 1.925 179.518 177.584 0.015 0.000 1.175 40 A CA 3.142 55.151 52.037 -0.047 0.000 0.627 40 A CB -0.814 18.115 19.000 -0.118 0.000 0.815 40 A HN -0.260 7.760 8.150 -0.079 0.083 0.443 41 V N -0.640 119.313 119.914 0.066 0.000 2.427 41 V HA -0.479 nan 4.120 nan 0.000 0.248 41 V C 2.159 178.402 176.094 0.249 0.000 1.051 41 V CA 4.650 67.075 62.300 0.208 0.000 1.048 41 V CB -0.967 30.980 31.823 0.207 0.000 0.666 41 V HN 0.076 8.274 8.190 0.014 0.000 0.456 42 K N -0.931 119.592 120.400 0.205 0.000 2.097 42 K HA -0.341 nan 4.320 nan 0.000 0.205 42 K C 1.978 178.590 176.600 0.020 0.000 1.050 42 K CA 3.666 60.016 56.287 0.105 0.000 0.938 42 K CB -0.289 32.243 32.500 0.053 0.000 0.718 42 K HN -0.330 8.042 8.250 0.203 0.000 0.442 43 A N -0.591 122.235 122.820 0.009 0.000 1.898 43 A HA -0.194 nan 4.320 nan 0.000 0.216 43 A C 2.250 179.794 177.584 -0.065 0.000 1.181 43 A CA 3.002 55.022 52.037 -0.029 0.000 0.620 43 A CB -0.745 18.239 19.000 -0.027 0.000 0.819 43 A HN -0.361 7.805 8.150 0.028 0.000 0.442 44 I N -2.158 118.368 120.570 -0.073 0.000 2.252 44 I HA -0.534 nan 4.170 nan 0.000 0.245 44 I C 1.737 177.618 176.117 -0.393 0.000 1.102 44 I CA 3.876 65.068 61.300 -0.180 0.000 1.385 44 I CB -0.247 37.687 38.000 -0.110 0.000 1.064 44 I HN -0.262 7.937 8.210 -0.019 0.000 0.414 45 S N -0.589 114.887 115.700 -0.374 0.000 2.374 45 S HA -0.388 nan 4.470 nan 0.000 0.227 45 S C 1.996 176.466 174.600 -0.217 0.000 1.037 45 S CA 4.226 62.190 58.200 -0.393 0.000 1.024 45 S CB -0.314 62.885 63.200 -0.003 0.000 0.861 45 S HN 0.179 8.403 8.310 -0.143 0.000 0.456 46 T N 3.774 118.250 114.554 -0.130 0.000 2.708 46 T HA -0.345 nan 4.350 nan 0.000 0.266 46 T C 1.479 176.125 174.700 -0.090 0.000 1.037 46 T CA 4.815 66.862 62.100 -0.087 0.000 1.146 46 T CB -0.574 68.257 68.868 -0.061 0.000 0.865 46 T HN -0.493 7.681 8.240 -0.108 0.001 0.435 47 A N 0.593 123.347 122.820 -0.109 0.000 1.877 47 A HA -0.180 nan 4.320 nan 0.000 0.216 47 A C 2.463 179.989 177.584 -0.097 0.000 1.186 47 A CA 3.054 55.038 52.037 -0.088 0.000 0.620 47 A CB -0.863 18.084 19.000 -0.088 0.000 0.822 47 A HN -0.484 7.591 8.150 -0.126 0.000 0.443 48 V N -0.472 119.339 119.914 -0.172 0.000 2.332 48 V HA -0.367 nan 4.120 nan 0.000 0.248 48 V C 2.235 178.280 176.094 -0.082 0.000 1.055 48 V CA 3.433 65.639 62.300 -0.157 0.000 1.038 48 V CB -0.499 31.131 31.823 -0.321 0.000 0.651 48 V HN 0.253 8.295 8.190 -0.247 0.000 0.450 49 R N -2.055 118.397 120.500 -0.079 0.000 2.339 49 R HA -0.067 nan 4.340 nan 0.000 0.199 49 R C -0.423 175.866 176.300 -0.020 0.000 1.018 49 R CA -0.091 55.988 56.100 -0.035 0.000 1.036 49 R CB 0.089 30.370 30.300 -0.031 0.000 0.899 49 R HN -0.123 8.079 8.270 -0.113 0.000 0.473 50 K N -6.257 114.131 120.400 -0.020 0.000 3.251 50 K HA -0.419 nan 4.320 nan 0.000 0.282 50 K C -0.835 175.775 176.600 0.016 0.000 1.201 50 K CA 0.254 56.544 56.287 0.005 0.000 0.827 50 K CB -3.246 29.264 32.500 0.017 0.000 1.286 50 K HN -0.245 7.767 8.250 -0.037 0.216 0.503 51 A N -0.569 122.254 122.820 0.004 0.000 2.488 51 A HA 0.011 nan 4.320 nan 0.000 0.249 51 A C 0.961 178.569 177.584 0.041 0.000 1.083 51 A CA 1.796 53.842 52.037 0.015 0.000 0.768 51 A CB -0.338 18.660 19.000 -0.002 0.000 1.017 51 A HN -0.507 7.635 8.150 -0.013 0.000 0.496 52 G N 3.078 111.925 108.800 0.079 0.000 2.159 52 G HA2 -0.378 nan 3.960 nan 0.000 0.256 52 G HA3 -0.378 nan 3.960 nan 0.000 0.256 52 G C 0.985 175.992 174.900 0.179 0.000 0.977 52 G CA 0.086 45.277 45.100 0.152 0.000 0.652 52 G HN 0.270 8.603 8.290 0.071 0.000 0.531 53 I N 1.525 122.174 120.570 0.132 0.000 2.361 53 I HA -0.414 nan 4.170 nan 0.000 0.251 53 I C -0.040 176.226 176.117 0.250 0.000 1.133 53 I CA 2.657 64.065 61.300 0.181 0.000 1.413 53 I CB -0.312 37.787 38.000 0.166 0.000 1.073 53 I HN -0.401 7.809 8.210 0.095 0.057 0.424 54 A N -0.835 122.073 122.820 0.148 0.000 2.032 54 A HA -0.422 nan 4.320 nan 0.000 0.221 54 A C 1.830 179.419 177.584 0.008 0.000 1.165 54 A CA 2.946 55.026 52.037 0.072 0.000 0.645 54 A CB -1.144 17.828 19.000 -0.047 0.000 0.807 54 A HN 0.348 8.547 8.150 0.111 0.018 0.453 55 H N -2.111 117.006 119.070 0.078 0.000 2.428 55 H HA -0.171 nan 4.556 nan 0.000 0.296 55 H C 2.855 178.184 175.328 0.001 0.000 1.062 55 H CA 4.012 60.080 56.048 0.035 0.000 1.350 55 H CB -0.037 29.733 29.762 0.014 0.000 1.403 55 H HN -0.392 7.866 8.280 0.223 0.156 0.533 56 L N -0.422 120.851 121.223 0.082 0.000 2.141 56 L HA -0.310 nan 4.340 nan 0.000 0.209 56 L C 1.159 177.852 176.870 -0.296 0.000 1.094 56 L CA 2.544 57.310 54.840 -0.123 0.000 0.763 56 L CB -0.058 41.874 42.059 -0.213 0.000 0.908 56 L HN -0.268 7.942 8.230 0.146 0.108 0.437 57 Y N -3.922 116.378 120.300 0.000 0.000 2.547 57 Y HA -0.031 nan 4.550 nan 0.000 0.325 57 Y C 0.654 176.535 175.900 -0.031 0.000 1.165 57 Y CA -0.323 57.767 58.100 -0.016 0.000 1.300 57 Y CB -1.250 37.197 38.460 -0.022 0.000 1.126 57 Y HN -0.674 7.623 8.280 0.185 0.093 0.513 58 G N -0.632 108.178 108.800 0.017 0.000 2.246 58 G HA2 -0.354 nan 3.960 nan 0.000 0.273 58 G HA3 -0.354 nan 3.960 nan 0.000 0.273 58 G C 0.241 175.130 174.900 -0.019 0.000 1.055 58 G CA 0.235 45.336 45.100 0.002 0.000 0.851 58 G HN -0.526 7.566 8.290 -0.013 0.190 0.500 59 I N 1.601 122.124 120.570 -0.077 0.000 2.397 59 I HA -0.131 nan 4.170 nan 0.000 0.291 59 I C -1.306 174.748 176.117 -0.105 0.000 1.125 59 I CA -1.256 59.974 61.300 -0.117 0.000 1.961 59 I CB -1.259 36.611 38.000 -0.217 0.000 1.508 59 I HN -0.743 7.405 8.210 -0.104 0.000 0.886 60 A N 4.616 127.415 122.820 -0.035 0.000 2.653 60 A HA -0.176 nan 4.320 nan 0.000 0.227 60 A C -0.331 177.268 177.584 0.024 0.000 1.066 60 A CA 0.987 53.025 52.037 0.002 0.000 0.771 60 A CB 0.202 19.205 19.000 0.004 0.000 0.980 60 A HN -0.142 7.960 8.150 -0.026 0.032 0.507 73 L N 1.963 123.191 121.223 0.007 0.000 2.217 73 L HA -0.045 nan 4.340 nan 0.000 0.211 73 L C -0.113 176.765 176.870 0.012 0.000 1.107 73 L CA 2.124 56.965 54.840 0.003 0.000 0.783 73 L CB -0.498 41.562 42.059 0.002 0.000 0.919 73 L HN -0.080 8.156 8.230 0.011 0.000 0.442 74 D N -2.559 117.854 120.400 0.022 0.000 2.333 74 D HA -0.109 nan 4.640 nan 0.000 0.208 74 D C 1.896 178.214 176.300 0.031 0.000 0.984 74 D CA 2.296 56.315 54.000 0.033 0.000 0.873 74 D CB -1.268 39.553 40.800 0.036 0.000 0.935 74 D HN 0.140 8.514 8.370 0.020 0.007 0.521 75 V N 0.911 120.837 119.914 0.020 0.000 2.407 75 V HA -0.147 nan 4.120 nan 0.000 0.245 75 V C 1.916 178.021 176.094 0.018 0.000 1.041 75 V CA 2.973 65.284 62.300 0.018 0.000 1.040 75 V CB -0.633 31.196 31.823 0.009 0.000 0.671 75 V HN -0.426 7.630 8.190 0.015 0.143 0.455 76 L N -0.743 120.486 121.223 0.009 0.000 2.017 76 L HA -0.388 nan 4.340 nan 0.000 0.208 76 L C 1.638 178.511 176.870 0.005 0.000 1.073 76 L CA 3.387 58.227 54.840 0.001 0.000 0.745 76 L CB -0.498 41.555 42.059 -0.010 0.000 0.894 76 L HN -0.117 8.116 8.230 0.007 0.000 0.432 77 S N -0.775 114.934 115.700 0.015 0.000 2.359 77 S HA -0.499 nan 4.470 nan 0.000 0.224 77 S C 1.954 176.586 174.600 0.053 0.000 1.035 77 S CA 3.836 62.053 58.200 0.029 0.000 1.018 77 S CB -0.543 62.688 63.200 0.052 0.000 0.876 77 S HN -0.375 7.944 8.310 0.014 0.000 0.448 78 N N 0.888 119.637 118.700 0.081 0.000 2.069 78 N HA -0.293 nan 4.740 nan 0.000 0.191 78 N C 1.681 177.242 175.510 0.084 0.000 1.031 78 N CA 3.103 56.234 53.050 0.135 0.000 0.852 78 N CB -0.140 38.412 38.487 0.108 0.000 1.018 78 N HN -0.619 7.800 8.380 0.065 0.000 0.423 79 D N -0.018 120.406 120.400 0.040 0.000 2.178 79 D HA -0.230 nan 4.640 nan 0.000 0.201 79 D C 2.811 179.104 176.300 -0.013 0.000 0.980 79 D CA 3.211 57.220 54.000 0.015 0.000 0.842 79 D CB -0.265 40.538 40.800 0.006 0.000 0.948 79 D HN -0.029 8.292 8.370 0.035 0.069 0.472 80 L N -0.319 120.891 121.223 -0.022 0.000 2.044 80 L HA -0.268 nan 4.340 nan 0.000 0.205 80 L C 2.001 178.814 176.870 -0.095 0.000 1.075 80 L CA 3.319 58.130 54.840 -0.048 0.000 0.747 80 L CB 0.106 42.139 42.059 -0.042 0.000 0.903 80 L HN -0.057 8.050 8.230 -0.008 0.118 0.435 81 V N 0.099 119.932 119.914 -0.135 0.000 2.295 81 V HA -0.508 nan 4.120 nan 0.000 0.246 81 V C 2.061 177.977 176.094 -0.296 0.000 1.049 81 V CA 4.477 66.588 62.300 -0.314 0.000 1.024 81 V CB -0.861 30.605 31.823 -0.595 0.000 0.648 81 V HN -0.044 8.097 8.190 -0.081 0.000 0.447 82 I N -1.313 119.165 120.570 -0.152 0.000 2.127 82 I HA -0.678 nan 4.170 nan 0.000 0.241 82 I C 1.712 177.787 176.117 -0.069 0.000 1.075 82 I CA 4.557 65.823 61.300 -0.057 0.000 1.334 82 I CB -0.536 37.495 38.000 0.052 0.000 1.040 82 I HN 0.081 8.243 8.210 -0.081 0.000 0.405 83 N N -0.269 118.396 118.700 -0.058 0.000 2.084 83 N HA -0.260 nan 4.740 nan 0.000 0.190 83 N C 2.537 178.006 175.510 -0.068 0.000 1.030 83 N CA 3.371 56.388 53.050 -0.054 0.000 0.849 83 N CB -0.250 38.214 38.487 -0.038 0.000 1.012 83 N HN -0.620 7.731 8.380 -0.047 0.000 0.423 84 V N 0.463 120.327 119.914 -0.083 0.000 2.490 84 V HA -0.276 nan 4.120 nan 0.000 0.250 84 V C 2.671 178.704 176.094 -0.101 0.000 1.061 84 V CA 3.910 66.159 62.300 -0.085 0.000 1.064 84 V CB -0.714 31.051 31.823 -0.096 0.000 0.670 84 V HN -0.078 8.058 8.190 -0.090 0.000 0.461 85 L N -0.887 120.254 121.223 -0.137 0.000 2.131 85 L HA -0.375 nan 4.340 nan 0.000 0.206 85 L C 1.892 178.704 176.870 -0.097 0.000 1.087 85 L CA 3.002 57.762 54.840 -0.134 0.000 0.767 85 L CB -0.453 41.499 42.059 -0.179 0.000 0.917 85 L HN 0.111 8.136 8.230 -0.153 0.114 0.441 86 K N -0.373 119.964 120.400 -0.106 0.000 2.057 86 K HA -0.370 nan 4.320 nan 0.000 0.207 86 K C 2.805 179.271 176.600 -0.222 0.000 1.049 86 K CA 3.712 59.906 56.287 -0.154 0.000 0.931 86 K CB -0.179 32.234 32.500 -0.144 0.000 0.714 86 K HN 0.198 8.388 8.250 -0.100 0.000 0.440 87 S N -0.870 114.762 115.700 -0.113 0.000 2.547 87 S HA -0.162 nan 4.470 nan 0.000 0.235 87 S C 0.947 175.657 174.600 0.184 0.000 0.980 87 S CA 2.741 60.945 58.200 0.007 0.000 0.941 87 S CB -0.696 62.537 63.200 0.055 0.000 0.763 87 S HN -0.265 7.993 8.310 -0.086 0.000 0.532 88 S N 0.205 115.953 115.700 0.080 0.000 2.489 88 S HA -0.103 nan 4.470 nan 0.000 0.228 88 S C 0.171 174.942 174.600 0.285 0.000 0.995 88 S CA 0.848 59.131 58.200 0.138 0.000 0.934 88 S CB 0.938 64.154 63.200 0.025 0.000 0.771 88 S HN -0.588 7.517 8.310 -0.017 0.195 0.522 89 F N -1.703 118.248 119.950 0.002 0.000 3.084 89 F HA -0.406 nan 4.527 nan 0.000 0.286 89 F C -1.042 174.782 175.800 0.040 0.000 0.855 89 F CA 0.770 58.780 58.000 0.016 0.000 1.091 89 F CB -2.357 36.649 39.000 0.010 0.000 1.177 89 F HN -0.148 7.957 8.300 -0.072 0.152 0.542 90 A N -4.778 118.130 122.820 0.147 0.000 2.545 90 A HA 0.285 nan 4.320 nan 0.000 0.263 90 A C -1.565 176.148 177.584 0.214 0.000 1.202 90 A CA -0.224 51.927 52.037 0.191 0.000 0.959 90 A CB 2.173 21.270 19.000 0.161 0.000 1.124 90 A HN -0.616 7.560 8.150 0.087 0.027 0.543 91 T N -5.479 109.139 114.554 0.107 0.000 2.907 91 T HA 0.670 nan 4.350 nan 0.000 0.292 91 T C 0.251 174.980 174.700 0.047 0.000 1.043 91 T CA -1.896 60.267 62.100 0.104 0.000 1.003 91 T CB 2.925 71.838 68.868 0.074 0.000 1.084 91 T HN -0.533 7.736 8.240 0.048 0.000 0.483 92 C N -1.210 118.121 119.300 0.052 0.000 3.637 92 C HA 0.556 nan 4.460 nan 0.000 0.439 92 C C -1.001 174.008 174.990 0.031 0.000 1.443 92 C CA -0.431 58.600 59.018 0.023 0.000 2.037 92 C CB 1.803 29.547 27.740 0.008 0.000 2.957 92 C HN 0.670 8.948 8.230 0.080 0.000 0.669 93 V N 1.125 121.075 119.914 0.060 0.000 2.623 93 V HA 0.621 nan 4.120 nan 0.000 0.304 93 V C -2.535 173.626 176.094 0.112 0.000 1.054 93 V CA -0.253 62.088 62.300 0.068 0.000 0.882 93 V CB 2.509 34.366 31.823 0.057 0.000 1.002 93 V HN -0.819 7.420 8.190 0.081 0.000 0.424 94 L N 5.482 126.774 121.223 0.115 0.000 2.341 94 L HA 0.820 nan 4.340 nan 0.000 0.278 94 L C -1.556 175.374 176.870 0.100 0.000 1.005 94 L CA -1.057 53.895 54.840 0.187 0.000 0.818 94 L CB 2.581 44.790 42.059 0.250 0.000 1.259 94 L HN 0.770 8.944 8.230 0.085 0.107 0.418 95 V N 5.547 125.487 119.914 0.043 0.000 2.378 95 V HA 0.422 nan 4.120 nan 0.000 0.288 95 V C -1.412 174.373 176.094 -0.516 0.000 1.016 95 V CA -0.608 61.629 62.300 -0.106 0.000 0.840 95 V CB 2.370 34.203 31.823 0.017 0.000 0.994 95 V HN 0.683 8.955 8.190 0.137 0.000 0.431 96 T N 8.273 122.481 114.554 -0.577 0.000 2.888 96 T HA 0.484 nan 4.350 nan 0.000 0.284 96 T C 0.276 174.580 174.700 -0.659 0.000 1.017 96 T CA -1.027 60.489 62.100 -0.972 0.000 1.022 96 T CB 2.100 70.609 68.868 -0.599 0.000 1.013 96 T HN 0.282 8.352 8.240 -0.284 0.000 0.465 97 E N 4.679 124.292 120.200 -0.978 0.000 2.153 97 E HA -0.360 nan 4.350 nan 0.000 0.194 97 E C 0.344 176.783 176.600 -0.268 0.000 0.988 97 E CA 2.963 58.954 56.400 -0.682 0.000 0.811 97 E CB 0.102 29.474 29.700 -0.547 0.000 0.746 97 E HN 0.116 7.796 8.360 -1.133 0.000 0.466 98 E N -4.124 115.938 120.200 -0.230 0.000 2.347 98 E HA -0.099 nan 4.350 nan 0.000 0.196 98 E C -0.301 176.248 176.600 -0.085 0.000 1.008 98 E CA 0.982 57.311 56.400 -0.118 0.000 0.852 98 E CB -0.058 29.605 29.700 -0.061 0.000 0.783 98 E HN 0.226 8.395 8.360 -0.297 0.013 0.505 99 D N 0.435 120.793 120.400 -0.069 0.000 2.256 99 D HA 0.224 nan 4.640 nan 0.000 0.246 99 D C -0.402 175.956 176.300 0.097 0.000 1.042 99 D CA -0.614 53.386 54.000 0.001 0.000 0.841 99 D CB 2.109 42.916 40.800 0.011 0.000 1.223 99 D HN -0.650 7.496 8.370 -0.105 0.161 0.470 100 K N 3.630 124.073 120.400 0.071 0.000 2.002 100 K HA -0.310 nan 4.320 nan 0.000 0.209 100 K C -0.342 176.410 176.600 0.253 0.000 1.048 100 K CA 2.428 58.798 56.287 0.139 0.000 0.930 100 K CB 0.467 33.000 32.500 0.055 0.000 0.714 100 K HN 0.467 8.735 8.250 0.030 0.000 0.438 101 N N -3.229 115.547 118.700 0.127 0.000 2.472 101 N HA 0.164 nan 4.740 nan 0.000 0.289 101 N C -1.455 174.084 175.510 0.049 0.000 1.156 101 N CA -0.859 52.236 53.050 0.076 0.000 0.940 101 N CB 0.890 39.404 38.487 0.044 0.000 1.200 101 N HN -0.722 7.711 8.380 0.088 0.000 0.511 102 A N -0.256 122.573 122.820 0.015 0.000 2.425 102 A HA 0.183 nan 4.320 nan 0.000 0.242 102 A C -0.360 177.237 177.584 0.023 0.000 1.077 102 A CA -0.011 52.031 52.037 0.008 0.000 0.781 102 A CB 0.883 19.883 19.000 -0.000 0.000 1.020 102 A HN -0.146 8.182 8.150 0.006 -0.174 0.494 103 I N 1.607 122.197 120.570 0.034 0.000 2.312 103 I HA 0.136 nan 4.170 nan 0.000 0.290 103 I C -1.080 175.057 176.117 0.033 0.000 1.008 103 I CA -0.555 60.767 61.300 0.037 0.000 1.226 103 I CB 1.376 39.409 38.000 0.055 0.000 1.371 103 I HN 0.627 8.750 8.210 0.039 0.110 0.468 104 I N 7.816 128.397 120.570 0.019 0.000 2.312 104 I HA 0.089 nan 4.170 nan 0.000 0.291 104 I C -0.220 175.897 176.117 0.000 0.000 1.031 104 I CA -1.765 59.541 61.300 0.011 0.000 1.293 104 I CB -1.073 36.931 38.000 0.005 0.000 1.403 104 I HN 0.130 8.349 8.210 0.016 0.000 0.484 105 V N 8.460 128.371 119.914 -0.006 0.000 2.715 105 V HA -0.025 nan 4.120 nan 0.000 0.299 105 V C 0.342 176.413 176.094 -0.038 0.000 1.054 105 V CA 0.138 62.418 62.300 -0.033 0.000 1.077 105 V CB 0.148 31.941 31.823 -0.049 0.000 0.972 105 V HN 0.097 8.289 8.190 0.003 0.000 0.484 106 E N 4.664 124.832 120.200 -0.052 0.000 2.415 106 E HA -0.001 nan 4.350 nan 0.000 0.262 106 E C -0.886 175.690 176.600 -0.040 0.000 1.038 106 E CA -0.411 55.965 56.400 -0.041 0.000 0.921 106 E CB -0.634 29.039 29.700 -0.046 0.000 0.950 106 E HN 0.198 8.519 8.360 -0.065 0.000 0.438 107 P HA -0.285 nan 4.420 nan 0.000 0.216 107 P C 1.518 178.827 177.300 0.014 0.000 1.150 107 P CA 2.634 65.733 63.100 -0.001 0.000 0.843 107 P CB 0.121 31.825 31.700 0.007 0.000 0.787 108 E N -2.258 117.952 120.200 0.017 0.000 2.160 108 E HA -0.214 nan 4.350 nan 0.000 0.195 108 E C 0.820 177.467 176.600 0.078 0.000 0.991 108 E CA 2.467 58.909 56.400 0.070 0.000 0.810 108 E CB -0.375 29.366 29.700 0.068 0.000 0.742 108 E HN 0.568 8.908 8.360 0.003 0.022 0.466 109 K N -4.702 115.615 120.400 -0.139 0.000 2.358 109 K HA 0.143 nan 4.320 nan 0.000 0.197 109 K C -0.729 175.744 176.600 -0.211 0.000 1.025 109 K CA -0.917 55.081 56.287 -0.481 0.000 1.104 109 K CB 0.864 32.937 32.500 -0.712 0.000 0.855 109 K HN -0.523 7.528 8.250 -0.120 0.126 0.531 110 R N -0.120 120.348 120.500 -0.053 0.000 2.570 110 R HA -0.285 nan 4.340 nan 0.000 0.277 110 R C 0.002 176.330 176.300 0.047 0.000 1.039 110 R CA 1.086 57.182 56.100 -0.006 0.000 1.065 110 R CB 0.287 30.590 30.300 0.004 0.000 0.964 110 R HN -0.676 7.389 8.270 -0.029 0.188 0.428 111 G N 3.298 112.127 108.800 0.049 0.000 3.211 111 G HA2 0.238 nan 3.960 nan 0.000 0.262 111 G HA3 0.238 nan 3.960 nan 0.000 0.262 111 G C -1.838 173.066 174.900 0.008 0.000 1.352 111 G CA -0.766 44.381 45.100 0.079 0.000 1.004 111 G HN -0.340 7.849 8.290 0.031 0.120 0.559 112 K N -2.554 117.795 120.400 -0.084 0.000 2.358 112 K HA 0.199 nan 4.320 nan 0.000 0.197 112 K C -0.829 175.512 176.600 -0.431 0.000 1.025 112 K CA 0.536 56.654 56.287 -0.282 0.000 1.104 112 K CB 0.725 32.984 32.500 -0.401 0.000 0.855 112 K HN 0.082 8.469 8.250 -0.035 -0.158 0.531 113 Y N -0.859 119.466 120.300 0.041 0.000 2.352 113 Y HA 0.393 nan 4.550 nan 0.000 0.326 113 Y C -1.239 174.704 175.900 0.072 0.000 1.166 113 Y CA -0.271 57.863 58.100 0.057 0.000 1.182 113 Y CB 1.727 40.212 38.460 0.042 0.000 1.216 113 Y HN -0.488 7.870 8.280 0.130 0.000 0.474 114 V N 2.110 122.190 119.914 0.276 0.000 2.384 114 V HA 0.564 nan 4.120 nan 0.000 0.287 114 V C -1.546 174.710 176.094 0.269 0.000 1.020 114 V CA -0.662 61.780 62.300 0.237 0.000 0.850 114 V CB 0.801 32.770 31.823 0.243 0.000 0.987 114 V HN 0.921 9.202 8.190 0.337 0.111 0.436 115 V N 6.681 126.740 119.914 0.242 0.000 2.448 115 V HA 0.666 nan 4.120 nan 0.000 0.295 115 V C -1.456 174.841 176.094 0.338 0.000 1.025 115 V CA -1.804 60.650 62.300 0.257 0.000 0.859 115 V CB 2.390 34.335 31.823 0.203 0.000 0.988 115 V HN 0.464 8.789 8.190 0.225 0.000 0.431 116 C N 7.264 126.746 119.300 0.302 0.000 2.281 116 C HA 1.006 nan 4.460 nan 0.000 0.325 116 C C -1.365 173.824 174.990 0.332 0.000 1.282 116 C CA -1.578 57.599 59.018 0.266 0.000 1.640 116 C CB -0.334 27.561 27.740 0.258 0.000 2.288 116 C HN 0.929 9.193 8.230 0.233 0.106 0.507 117 F N 1.898 121.918 119.950 0.117 0.000 2.631 117 F HA 0.654 nan 4.527 nan 0.000 0.308 117 F C -3.058 172.676 175.800 -0.109 0.000 1.097 117 F CA -2.468 55.585 58.000 0.089 0.000 0.952 117 F CB 2.819 41.882 39.000 0.106 0.000 1.307 117 F HN 1.054 9.057 8.300 -0.495 0.000 0.450 118 D N 1.269 121.728 120.400 0.098 0.000 2.441 118 D HA 0.593 nan 4.640 nan 0.000 0.231 118 D C -0.960 175.470 176.300 0.217 0.000 1.073 118 D CA -3.879 50.115 54.000 -0.009 0.000 0.850 118 D CB 1.987 42.849 40.800 0.103 0.000 1.062 118 D HN 0.365 8.797 8.370 0.285 0.108 0.524 119 P HA -0.111 nan 4.420 nan 0.000 0.215 119 P C -0.970 176.459 177.300 0.216 0.000 1.153 119 P CA 1.807 65.085 63.100 0.295 0.000 0.853 119 P CB 0.431 32.298 31.700 0.278 0.000 0.788 120 L N -1.841 119.477 121.223 0.158 0.000 2.568 120 L HA 0.135 nan 4.340 nan 0.000 0.262 120 L C -2.577 174.361 176.870 0.114 0.000 0.980 120 L CA -0.361 54.574 54.840 0.160 0.000 0.882 120 L CB 2.492 44.625 42.059 0.124 0.000 1.198 120 L HN -0.788 7.514 8.230 0.120 0.000 0.425 121 D N 4.634 125.098 120.400 0.108 0.000 2.210 121 D HA 0.259 nan 4.640 nan 0.000 0.249 121 D C 0.074 176.407 176.300 0.055 0.000 1.062 121 D CA -0.874 53.167 54.000 0.069 0.000 0.891 121 D CB 2.299 43.129 40.800 0.049 0.000 1.186 121 D HN 0.629 8.969 8.370 0.127 0.106 0.432 122 G N 3.134 111.962 108.800 0.046 0.000 2.142 122 G HA2 -0.356 nan 3.960 nan 0.000 0.225 122 G HA3 -0.356 nan 3.960 nan 0.000 0.225 122 G C 0.543 175.473 174.900 0.050 0.000 1.015 122 G CA 0.604 45.728 45.100 0.040 0.000 0.716 122 G HN 0.410 8.730 8.290 0.050 0.000 0.508 123 S N 0.519 116.252 115.700 0.055 0.000 2.493 123 S HA -0.345 nan 4.470 nan 0.000 0.243 123 S C 1.560 176.188 174.600 0.047 0.000 0.991 123 S CA 2.428 60.659 58.200 0.051 0.000 0.957 123 S CB -0.384 62.844 63.200 0.046 0.000 0.756 123 S HN 0.119 8.462 8.310 0.055 0.000 0.521 124 S N 2.753 118.484 115.700 0.050 0.000 2.345 124 S HA -0.293 nan 4.470 nan 0.000 0.220 124 S C 1.575 176.203 174.600 0.047 0.000 1.031 124 S CA 2.577 60.807 58.200 0.051 0.000 0.996 124 S CB -0.216 63.023 63.200 0.064 0.000 0.882 124 S HN 0.058 8.339 8.310 0.054 0.061 0.445 125 N N 1.450 120.177 118.700 0.045 0.000 2.651 125 N HA -0.173 nan 4.740 nan 0.000 0.193 125 N C 1.152 176.685 175.510 0.037 0.000 1.149 125 N CA 1.665 54.738 53.050 0.038 0.000 0.933 125 N CB -0.524 37.980 38.487 0.029 0.000 0.974 125 N HN -0.455 7.954 8.380 0.048 0.000 0.448 126 I N 0.062 120.656 120.570 0.041 0.000 2.142 126 I HA -0.498 nan 4.170 nan 0.000 0.240 126 I C 1.706 177.844 176.117 0.034 0.000 1.078 126 I CA 3.830 65.154 61.300 0.039 0.000 1.343 126 I CB -0.293 37.730 38.000 0.039 0.000 1.046 126 I HN -0.845 7.181 8.210 0.042 0.210 0.405 127 D N -0.008 120.412 120.400 0.033 0.000 2.311 127 D HA -0.181 nan 4.640 nan 0.000 0.212 127 D C 0.952 177.268 176.300 0.028 0.000 0.972 127 D CA 2.652 56.670 54.000 0.031 0.000 0.887 127 D CB -0.529 40.290 40.800 0.032 0.000 0.915 127 D HN 0.101 8.492 8.370 0.035 0.000 0.497 128 C N -2.807 116.510 119.300 0.027 0.000 2.791 128 C HA 0.118 nan 4.460 nan 0.000 0.270 128 C C 0.286 175.288 174.990 0.021 0.000 1.257 128 C CA -0.175 58.856 59.018 0.023 0.000 1.699 128 C CB 0.031 27.786 27.740 0.024 0.000 1.904 128 C HN -0.634 7.461 8.230 0.030 0.152 0.603 129 L N -4.333 116.904 121.223 0.024 0.000 4.040 129 L HA -0.531 nan 4.340 nan 0.000 0.410 129 L C -0.507 176.378 176.870 0.025 0.000 1.187 129 L CA 0.642 55.496 54.840 0.024 0.000 0.956 129 L CB -2.490 39.579 42.059 0.017 0.000 2.022 129 L HN -0.199 7.858 8.230 0.027 0.189 0.897 130 V N -2.015 117.914 119.914 0.024 0.000 2.834 130 V HA 0.074 nan 4.120 nan 0.000 0.301 130 V C 0.631 176.741 176.094 0.028 0.000 1.066 130 V CA -0.789 61.522 62.300 0.018 0.000 1.052 130 V CB 0.577 32.406 31.823 0.009 0.000 1.021 130 V HN -0.630 7.549 8.190 0.026 0.026 0.480 131 S N 3.227 118.938 115.700 0.018 0.000 2.558 131 S HA 0.037 nan 4.470 nan 0.000 0.293 131 S C -0.851 173.766 174.600 0.028 0.000 1.292 131 S CA 1.379 59.594 58.200 0.026 0.000 1.063 131 S CB 0.162 63.358 63.200 -0.006 0.000 0.831 131 S HN 0.126 8.440 8.310 0.006 0.000 0.499 132 I N -3.036 117.581 120.570 0.079 0.000 3.239 132 I HA 0.991 nan 4.170 nan 0.000 0.314 132 I C -1.565 174.592 176.117 0.067 0.000 1.126 132 I CA -2.555 58.804 61.300 0.099 0.000 0.973 132 I CB 4.074 42.173 38.000 0.166 0.000 1.252 132 I HN -0.315 7.971 8.210 0.126 0.000 0.463 133 G N -1.929 106.895 108.800 0.041 0.000 2.606 133 G HA2 0.517 nan 3.960 nan 0.000 0.300 133 G HA3 0.517 nan 3.960 nan 0.000 0.300 133 G C -2.822 172.100 174.900 0.036 0.000 1.360 133 G CA -0.107 44.895 45.100 -0.163 0.000 0.783 133 G HN -0.390 7.952 8.290 0.088 0.000 0.484 134 T N 1.633 116.200 114.554 0.023 0.000 2.848 134 T HA 0.808 nan 4.350 nan 0.000 0.285 134 T C -1.174 173.655 174.700 0.215 0.000 0.995 134 T CA -0.336 61.880 62.100 0.194 0.000 0.970 134 T CB 1.745 70.781 68.868 0.279 0.000 0.976 134 T HN 0.317 8.492 8.240 -0.108 0.000 0.441 135 I N 5.183 125.890 120.570 0.230 0.000 2.474 135 I HA 0.978 nan 4.170 nan 0.000 0.294 135 I C -1.940 174.343 176.117 0.276 0.000 1.005 135 I CA -1.329 60.068 61.300 0.163 0.000 1.113 135 I CB 2.489 40.556 38.000 0.112 0.000 1.289 135 I HN 0.621 8.978 8.210 0.245 0.000 0.436 136 F N 2.630 122.662 119.950 0.136 0.000 2.631 136 F HA 0.905 nan 4.527 nan 0.000 0.308 136 F C -2.276 173.540 175.800 0.026 0.000 1.097 136 F CA -2.381 55.694 58.000 0.123 0.000 0.952 136 F CB 3.093 42.135 39.000 0.071 0.000 1.307 136 F HN 0.333 8.342 8.300 -0.484 0.000 0.450 137 G N -0.830 108.070 108.800 0.167 0.000 2.662 137 G HA2 0.778 nan 3.960 nan 0.000 0.302 137 G HA3 0.778 nan 3.960 nan 0.000 0.302 137 G C -2.888 171.972 174.900 -0.068 0.000 1.389 137 G CA -0.976 44.066 45.100 -0.095 0.000 0.998 137 G HN 0.773 9.133 8.290 0.282 0.098 0.502 138 I N 3.039 123.505 120.570 -0.174 0.000 2.418 138 I HA 0.744 nan 4.170 nan 0.000 0.287 138 I C -1.895 174.140 176.117 -0.137 0.000 1.008 138 I CA -1.108 60.149 61.300 -0.072 0.000 1.104 138 I CB 2.610 40.598 38.000 -0.020 0.000 1.264 138 I HN 0.954 8.997 8.210 -0.278 0.000 0.438 139 Y N 5.683 126.066 120.300 0.138 0.000 2.549 139 Y HA 0.593 nan 4.550 nan 0.000 0.339 139 Y C -1.660 174.351 175.900 0.185 0.000 1.053 139 Y CA -2.097 56.075 58.100 0.119 0.000 1.105 139 Y CB 3.586 42.090 38.460 0.073 0.000 1.258 139 Y HN 1.064 9.482 8.280 0.231 0.000 0.478 140 R N 0.292 120.970 120.500 0.298 0.000 2.460 140 R HA 0.469 nan 4.340 nan 0.000 0.303 140 R C -1.194 175.102 176.300 -0.006 0.000 0.968 140 R CA -1.664 54.467 56.100 0.052 0.000 0.889 140 R CB 2.277 32.596 30.300 0.033 0.000 1.123 140 R HN 0.560 9.017 8.270 0.312 0.000 0.455 141 K N 7.115 127.459 120.400 -0.094 0.000 2.419 141 K HA -0.253 nan 4.320 nan 0.000 0.282 141 K C -0.143 176.419 176.600 -0.063 0.000 1.056 141 K CA 1.307 57.554 56.287 -0.066 0.000 1.035 141 K CB -0.003 32.449 32.500 -0.080 0.000 0.921 141 K HN 0.433 8.563 8.250 -0.200 0.000 0.472 142 N N 5.110 123.781 118.700 -0.049 0.000 2.131 142 N HA -0.119 nan 4.740 nan 0.000 0.190 142 N C 0.367 175.854 175.510 -0.039 0.000 1.055 142 N CA 1.229 54.254 53.050 -0.041 0.000 0.853 142 N CB 0.172 38.633 38.487 -0.042 0.000 1.035 142 N HN 0.074 8.422 8.380 -0.053 0.000 0.440 143 S N 0.806 116.483 115.700 -0.040 0.000 2.455 143 S HA 0.129 nan 4.470 nan 0.000 0.278 143 S C 0.080 174.661 174.600 -0.032 0.000 1.216 143 S CA -0.305 57.875 58.200 -0.033 0.000 1.055 143 S CB 0.263 63.444 63.200 -0.032 0.000 0.939 143 S HN -0.173 8.110 8.310 -0.045 0.000 0.494 144 T N 8.928 123.465 114.554 -0.028 0.000 4.313 144 T HA 0.013 nan 4.350 nan 0.000 0.272 144 T C -0.872 173.816 174.700 -0.021 0.000 1.298 144 T CA 0.612 62.696 62.100 -0.027 0.000 1.124 144 T CB -1.225 67.628 68.868 -0.026 0.000 1.352 144 T HN 0.465 8.690 8.240 -0.026 0.000 1.013 145 D N 2.265 122.653 120.400 -0.020 0.000 2.494 145 D HA 0.093 nan 4.640 nan 0.000 0.259 145 D C -1.115 175.176 176.300 -0.015 0.000 1.109 145 D CA -1.735 52.255 54.000 -0.016 0.000 1.040 145 D CB 2.202 42.992 40.800 -0.017 0.000 1.175 145 D HN -0.582 7.722 8.370 -0.023 0.052 0.584 146 E N -0.983 119.210 120.200 -0.012 0.000 2.529 146 E HA -0.011 nan 4.350 nan 0.000 0.259 146 E C -1.014 175.579 176.600 -0.011 0.000 0.966 146 E CA -0.983 55.412 56.400 -0.010 0.000 0.937 146 E CB -0.422 29.273 29.700 -0.007 0.000 0.923 146 E HN 0.087 8.441 8.360 -0.011 0.000 0.468 147 P HA -0.097 nan 4.420 nan 0.000 0.265 147 P C -1.303 175.992 177.300 -0.007 0.000 1.187 147 P CA 0.231 63.325 63.100 -0.009 0.000 0.766 147 P CB 0.626 32.323 31.700 -0.006 0.000 0.820 148 S N 2.719 118.414 115.700 -0.009 0.000 0.000 148 S HA 0.182 nan 4.470 nan 0.000 0.000 148 S C 0.370 174.964 174.600 -0.010 0.000 0.000 148 S CA -1.206 56.989 58.200 -0.008 0.000 0.000 148 S CB 2.070 65.263 63.200 -0.012 0.000 0.000 148 S HN 0.308 8.901 8.310 -0.011 -0.290 0.000 149 E N 3.641 123.833 120.200 -0.012 0.000 2.070 149 E HA -0.345 nan 4.350 nan 0.000 0.197 149 E C 1.475 178.055 176.600 -0.032 0.000 1.004 149 E CA 3.513 59.901 56.400 -0.020 0.000 0.805 149 E CB -0.421 29.266 29.700 -0.022 0.000 0.744 149 E HN 0.374 8.728 8.360 -0.010 0.000 0.451 150 K N -1.369 119.010 120.400 -0.035 0.000 2.286 150 K HA -0.264 nan 4.320 nan 0.000 0.203 150 K C 2.747 179.308 176.600 -0.064 0.000 1.045 150 K CA 2.142 58.401 56.287 -0.047 0.000 0.935 150 K CB -0.498 31.978 32.500 -0.040 0.000 0.737 150 K HN -0.499 7.734 8.250 -0.028 0.000 0.460 151 D N -1.137 119.232 120.400 -0.052 0.000 2.264 151 D HA -0.191 nan 4.640 nan 0.000 0.208 151 D C 0.688 176.932 176.300 -0.094 0.000 0.966 151 D CA 2.676 56.638 54.000 -0.063 0.000 0.864 151 D CB -0.082 40.700 40.800 -0.030 0.000 0.933 151 D HN -0.231 7.956 8.370 -0.036 0.161 0.499 152 A N -3.066 119.713 122.820 -0.067 0.000 2.132 152 A HA 0.089 nan 4.320 nan 0.000 0.213 152 A C 0.718 178.210 177.584 -0.153 0.000 1.154 152 A CA 0.955 52.960 52.037 -0.054 0.000 0.753 152 A CB 0.816 19.833 19.000 0.029 0.000 0.826 152 A HN -0.060 7.907 8.150 -0.047 0.155 0.469 153 L N -0.576 120.557 121.223 -0.149 0.000 2.511 153 L HA -0.113 nan 4.340 nan 0.000 0.239 153 L C -0.841 175.904 176.870 -0.207 0.000 1.400 153 L CA -0.143 54.612 54.840 -0.142 0.000 1.226 153 L CB -2.181 39.822 42.059 -0.093 0.000 1.475 153 L HN -0.538 7.458 8.230 -0.118 0.164 0.428 154 Q N 0.462 120.039 119.800 -0.371 0.000 2.377 154 Q HA 0.433 nan 4.340 nan 0.000 0.271 154 Q C -2.386 173.472 176.000 -0.236 0.000 1.077 154 Q CA -3.854 51.699 55.803 -0.416 0.000 0.820 154 Q CB 2.430 30.693 28.738 -0.791 0.000 1.347 154 Q HN -0.274 7.667 8.270 -0.437 0.067 0.444 155 P HA -0.052 nan 4.420 nan 0.000 0.272 155 P C 0.200 177.627 177.300 0.212 0.000 1.230 155 P CA -0.366 62.767 63.100 0.055 0.000 0.788 155 P CB 1.092 32.816 31.700 0.039 0.000 0.949 156 G N -0.356 108.581 108.800 0.228 0.000 2.498 156 G HA2 -0.318 nan 3.960 nan 0.000 0.219 156 G HA3 -0.318 nan 3.960 nan 0.000 0.219 156 G C 1.526 176.589 174.900 0.272 0.000 1.119 156 G CA 1.463 46.724 45.100 0.269 0.000 0.766 156 G HN 0.710 9.093 8.290 0.155 0.000 0.552 157 R N 1.176 121.805 120.500 0.214 0.000 2.189 157 R HA -0.188 nan 4.340 nan 0.000 0.223 157 R C 1.083 177.520 176.300 0.229 0.000 1.092 157 R CA 1.584 57.802 56.100 0.197 0.000 0.989 157 R CB -0.238 30.134 30.300 0.118 0.000 0.876 157 R HN -0.409 7.912 8.270 0.170 0.052 0.457 158 N N -2.585 116.271 118.700 0.260 0.000 2.434 158 N HA -0.017 nan 4.740 nan 0.000 0.196 158 N C -0.159 175.565 175.510 0.357 0.000 1.183 158 N CA -0.025 53.188 53.050 0.272 0.000 0.849 158 N CB 0.135 38.737 38.487 0.192 0.000 0.992 158 N HN -0.273 8.113 8.380 0.278 0.161 0.460 159 L N -0.826 120.525 121.223 0.213 0.000 2.426 159 L HA -0.106 nan 4.340 nan 0.000 0.271 159 L C 0.339 177.148 176.870 -0.102 0.000 1.169 159 L CA 0.663 55.412 54.840 -0.152 0.000 0.836 159 L CB 0.562 42.235 42.059 -0.643 0.000 1.112 159 L HN -0.755 7.542 8.230 0.246 0.081 0.465 160 V N 2.238 122.094 119.914 -0.097 0.000 2.685 160 V HA -0.043 nan 4.120 nan 0.000 0.244 160 V C -1.004 175.033 176.094 -0.094 0.000 1.054 160 V CA 1.471 63.773 62.300 0.002 0.000 1.076 160 V CB 0.367 32.252 31.823 0.103 0.000 0.725 160 V HN 0.567 8.683 8.190 -0.124 0.000 0.467 161 A N -5.232 117.444 122.820 -0.240 0.000 2.604 161 A HA 0.653 nan 4.320 nan 0.000 0.295 161 A C -3.159 174.241 177.584 -0.306 0.000 1.067 161 A CA -0.576 51.337 52.037 -0.208 0.000 0.683 161 A CB 3.250 22.235 19.000 -0.024 0.000 1.281 161 A HN -0.699 7.291 8.150 -0.267 0.000 0.407 162 A N -0.847 121.809 122.820 -0.273 0.000 2.610 162 A HA 0.990 nan 4.320 nan 0.000 0.291 162 A C -2.345 174.977 177.584 -0.438 0.000 1.086 162 A CA -0.834 50.975 52.037 -0.381 0.000 0.677 162 A CB 3.184 21.940 19.000 -0.406 0.000 1.278 162 A HN 0.266 8.331 8.150 -0.142 0.000 0.414 163 G N -2.994 105.258 108.800 -0.912 0.000 2.336 163 G HA2 0.578 nan 3.960 nan 0.000 0.286 163 G HA3 0.578 nan 3.960 nan 0.000 0.286 163 G C -3.436 170.958 174.900 -0.843 0.000 1.269 163 G CA 1.158 45.810 45.100 -0.745 0.000 0.873 163 G HN -0.184 7.423 8.290 -1.137 0.000 0.494 164 Y N -5.463 114.608 120.300 -0.381 0.000 2.656 164 Y HA 0.834 nan 4.550 nan 0.000 0.334 164 Y C -3.038 172.827 175.900 -0.059 0.000 1.179 164 Y CA -2.397 55.587 58.100 -0.194 0.000 1.050 164 Y CB 2.213 40.571 38.460 -0.170 0.000 1.308 164 Y HN 0.357 8.157 8.280 -0.801 0.000 0.456 165 A N -1.113 121.785 122.820 0.129 0.000 2.318 165 A HA 0.746 nan 4.320 nan 0.000 0.317 165 A C -2.773 174.627 177.584 -0.306 0.000 1.159 165 A CA -1.856 50.136 52.037 -0.075 0.000 0.799 165 A CB 1.757 20.715 19.000 -0.069 0.000 1.194 165 A HN 0.838 9.088 8.150 0.166 0.000 0.479 166 L N 4.658 125.728 121.223 -0.256 0.000 2.287 166 L HA 0.577 nan 4.340 nan 0.000 0.287 166 L C -2.040 174.614 176.870 -0.361 0.000 1.022 166 L CA -1.671 52.969 54.840 -0.333 0.000 0.814 166 L CB 2.537 44.463 42.059 -0.221 0.000 1.217 166 L HN 0.667 8.705 8.230 -0.142 0.107 0.420 167 Y N 6.959 127.279 120.300 0.034 0.000 2.821 167 Y HA 0.313 nan 4.550 nan 0.000 0.331 167 Y C -0.468 175.435 175.900 0.006 0.000 1.251 167 Y CA -1.834 56.282 58.100 0.027 0.000 1.494 167 Y CB -2.061 36.419 38.460 0.033 0.000 1.493 167 Y HN 0.831 8.833 8.280 -0.463 0.000 0.496 168 G N 1.253 110.098 108.800 0.075 0.000 3.271 168 G HA2 0.236 nan 3.960 nan 0.000 0.174 168 G HA3 0.236 nan 3.960 nan 0.000 0.174 168 G C 0.241 175.169 174.900 0.046 0.000 1.385 168 G CA -1.006 44.119 45.100 0.041 0.000 0.979 168 G HN -0.165 8.155 8.290 0.051 0.000 0.610 169 S N 0.018 115.734 115.700 0.028 0.000 2.423 169 S HA -0.102 nan 4.470 nan 0.000 0.231 169 S C 0.230 174.847 174.600 0.029 0.000 1.014 169 S CA 1.937 60.152 58.200 0.024 0.000 0.965 169 S CB 0.384 63.593 63.200 0.016 0.000 0.785 169 S HN 0.324 8.645 8.310 0.020 0.000 0.495 170 A N 1.046 123.886 122.820 0.033 0.000 2.527 170 A HA 0.288 nan 4.320 nan 0.000 0.293 170 A C -2.026 175.592 177.584 0.056 0.000 1.117 170 A CA -0.561 51.498 52.037 0.037 0.000 0.723 170 A CB 2.603 21.619 19.000 0.028 0.000 1.313 170 A HN -0.772 7.362 8.150 0.029 0.033 0.411 171 T N 1.680 116.282 114.554 0.080 0.000 2.767 171 T HA 0.555 nan 4.350 nan 0.000 0.288 171 T C -1.698 173.086 174.700 0.140 0.000 0.963 171 T CA 0.601 62.783 62.100 0.137 0.000 1.019 171 T CB 0.319 69.320 68.868 0.222 0.000 0.923 171 T HN 0.495 8.770 8.240 0.058 0.000 0.468 172 M N 6.961 126.614 119.600 0.088 0.000 2.530 172 M HA 0.890 nan 4.480 nan 0.000 0.307 172 M C -2.769 173.570 176.300 0.066 0.000 1.161 172 M CA -1.163 54.197 55.300 0.100 0.000 0.903 172 M CB 4.332 36.905 32.600 -0.045 0.000 1.711 172 M HN 0.586 8.875 8.290 -0.001 0.000 0.451 173 L N 4.313 125.578 121.223 0.070 0.000 2.349 173 L HA 0.773 nan 4.340 nan 0.000 0.278 173 L C -2.451 174.354 176.870 -0.109 0.000 0.996 173 L CA -1.078 53.696 54.840 -0.111 0.000 0.825 173 L CB 3.185 44.990 42.059 -0.423 0.000 1.243 173 L HN 0.652 8.880 8.230 0.176 0.107 0.412 174 V N 7.178 126.876 119.914 -0.360 0.000 2.370 174 V HA 0.665 nan 4.120 nan 0.000 0.283 174 V C -1.863 174.057 176.094 -0.290 0.000 1.023 174 V CA -1.297 60.766 62.300 -0.395 0.000 0.857 174 V CB 0.889 32.263 31.823 -0.748 0.000 0.985 174 V HN 1.074 8.947 8.190 -0.528 0.000 0.443 175 L N 8.753 129.942 121.223 -0.057 0.000 2.356 175 L HA 0.900 nan 4.340 nan 0.000 0.277 175 L C -2.808 174.103 176.870 0.069 0.000 0.996 175 L CA -1.434 53.431 54.840 0.042 0.000 0.822 175 L CB 4.251 46.401 42.059 0.152 0.000 1.256 175 L HN 0.475 8.703 8.230 -0.004 0.000 0.413 176 A N 5.855 128.730 122.820 0.092 0.000 2.355 176 A HA 0.989 nan 4.320 nan 0.000 0.317 176 A C -2.265 175.499 177.584 0.300 0.000 1.094 176 A CA -1.421 50.727 52.037 0.185 0.000 0.764 176 A CB 2.880 22.014 19.000 0.224 0.000 1.230 176 A HN 1.014 9.197 8.150 0.054 0.000 0.448 177 M N 1.022 120.798 119.600 0.294 0.000 2.779 177 M HA 0.503 nan 4.480 nan 0.000 0.277 177 M C 0.694 177.141 176.300 0.244 0.000 1.284 177 M CA -0.920 54.557 55.300 0.295 0.000 0.801 177 M CB 4.162 36.876 32.600 0.190 0.000 1.712 177 M HN 0.378 8.802 8.290 0.223 0.000 0.453 178 V N 1.616 121.656 119.914 0.210 0.000 2.370 178 V HA -0.463 nan 4.120 nan 0.000 0.252 178 V C 0.601 176.737 176.094 0.071 0.000 1.068 178 V CA 3.520 65.896 62.300 0.127 0.000 1.061 178 V CB -0.041 31.849 31.823 0.111 0.000 0.656 178 V HN 0.933 9.249 8.190 0.210 0.000 0.455 179 N N -5.685 113.064 118.700 0.082 0.000 2.398 179 N HA -0.003 nan 4.740 nan 0.000 0.188 179 N C 0.401 175.950 175.510 0.065 0.000 1.122 179 N CA -0.334 52.754 53.050 0.063 0.000 0.866 179 N CB -0.500 38.023 38.487 0.060 0.000 0.970 179 N HN -0.037 8.382 8.380 0.103 0.023 0.462 180 G N -1.323 107.519 108.800 0.070 0.000 2.357 180 G HA2 -0.160 nan 3.960 nan 0.000 0.289 180 G HA3 -0.160 nan 3.960 nan 0.000 0.289 180 G C -3.058 171.884 174.900 0.069 0.000 1.302 180 G CA -0.437 44.693 45.100 0.050 0.000 0.936 180 G HN -0.386 7.797 8.290 0.087 0.160 0.513 181 V N -0.014 119.916 119.914 0.027 0.000 2.459 181 V HA 0.643 nan 4.120 nan 0.000 0.295 181 V C -1.371 174.691 176.094 -0.053 0.000 1.029 181 V CA -1.593 60.710 62.300 0.004 0.000 0.874 181 V CB 1.998 33.810 31.823 -0.018 0.000 0.985 181 V HN 0.366 8.561 8.190 0.008 0.000 0.438 182 N N 5.378 124.014 118.700 -0.107 0.000 2.225 182 N HA 0.660 nan 4.740 nan 0.000 0.298 182 N C -1.999 173.228 175.510 -0.472 0.000 1.076 182 N CA -0.584 52.260 53.050 -0.343 0.000 0.792 182 N CB 4.666 42.831 38.487 -0.536 0.000 1.498 182 N HN 0.657 9.010 8.380 -0.045 0.000 0.474 183 C N 1.120 120.072 119.300 -0.580 0.000 2.329 183 C HA 0.869 nan 4.460 nan 0.000 0.329 183 C C -1.343 173.235 174.990 -0.686 0.000 1.275 183 C CA -0.660 58.104 59.018 -0.423 0.000 1.726 183 C CB 0.568 28.203 27.740 -0.175 0.000 2.291 183 C HN 0.688 8.594 8.230 -0.540 0.000 0.514 184 F N 3.130 123.030 119.950 -0.084 0.000 2.477 184 F HA 0.592 nan 4.527 nan 0.000 0.335 184 F C -1.728 174.172 175.800 0.166 0.000 1.130 184 F CA -1.696 56.309 58.000 0.007 0.000 0.948 184 F CB 2.823 41.794 39.000 -0.049 0.000 1.154 184 F HN 0.962 9.295 8.300 0.055 0.000 0.439 185 M N 4.213 123.979 119.600 0.276 0.000 2.188 185 M HA 0.565 nan 4.480 nan 0.000 0.357 185 M C -1.871 174.529 176.300 0.166 0.000 1.204 185 M CA -1.449 53.974 55.300 0.205 0.000 1.095 185 M CB 2.268 34.922 32.600 0.090 0.000 1.604 185 M HN 0.678 9.090 8.290 0.203 0.000 0.464 186 L N 6.291 127.527 121.223 0.023 0.000 2.319 186 L HA 0.270 nan 4.340 nan 0.000 0.280 186 L C -1.703 175.054 176.870 -0.187 0.000 1.099 186 L CA 0.056 54.680 54.840 -0.360 0.000 0.828 186 L CB 1.011 42.735 42.059 -0.558 0.000 1.150 186 L HN 0.474 8.763 8.230 0.099 0.000 0.442 187 D N 8.073 128.363 120.400 -0.184 0.000 2.428 187 D HA 0.350 nan 4.640 nan 0.000 0.221 187 D C -0.599 175.623 176.300 -0.130 0.000 1.123 187 D CA -3.412 50.526 54.000 -0.104 0.000 0.869 187 D CB 1.637 42.399 40.800 -0.063 0.000 1.032 187 D HN -0.084 8.142 8.370 -0.239 0.000 0.506 188 P HA -0.034 nan 4.420 nan 0.000 0.230 188 P C -0.406 176.852 177.300 -0.069 0.000 1.158 188 P CA 0.727 63.769 63.100 -0.097 0.000 0.769 188 P CB 0.015 31.672 31.700 -0.072 0.000 0.807 189 A N 0.047 122.834 122.820 -0.055 0.000 1.897 189 A HA -0.146 nan 4.320 nan 0.000 0.215 189 A C 1.019 178.578 177.584 -0.041 0.000 1.181 189 A CA 1.919 53.932 52.037 -0.040 0.000 0.620 189 A CB 0.251 19.233 19.000 -0.030 0.000 0.821 189 A HN -0.088 8.183 8.150 -0.056 -0.154 0.443 190 I N -7.262 113.278 120.570 -0.049 0.000 4.082 190 I HA 0.316 nan 4.170 nan 0.000 0.337 190 I C 0.395 176.477 176.117 -0.059 0.000 1.352 190 I CA -0.962 60.312 61.300 -0.043 0.000 1.097 190 I CB 0.859 38.841 38.000 -0.029 0.000 1.048 190 I HN -0.693 7.481 8.210 -0.059 0.000 0.393 191 G N 1.939 110.682 108.800 -0.094 0.000 2.350 191 G HA2 -0.509 nan 3.960 nan 0.000 0.298 191 G HA3 -0.509 nan 3.960 nan 0.000 0.298 191 G C -2.162 172.660 174.900 -0.130 0.000 1.037 191 G CA 0.787 45.811 45.100 -0.126 0.000 1.074 191 G HN -0.197 8.032 8.290 -0.100 0.000 0.511 192 E N -1.489 118.610 120.200 -0.168 0.000 2.308 192 E HA 0.349 nan 4.350 nan 0.000 0.275 192 E C -1.913 174.607 176.600 -0.132 0.000 0.890 192 E CA -1.922 54.425 56.400 -0.088 0.000 0.754 192 E CB 4.145 33.833 29.700 -0.019 0.000 1.207 192 E HN -0.758 7.483 8.360 -0.198 0.000 0.426 193 F N 3.051 123.005 119.950 0.006 0.000 2.410 193 F HA 0.440 nan 4.527 nan 0.000 0.348 193 F C -0.421 175.449 175.800 0.116 0.000 1.106 193 F CA -0.139 57.892 58.000 0.052 0.000 1.163 193 F CB 1.126 40.129 39.000 0.004 0.000 1.129 193 F HN 0.353 8.822 8.300 0.281 0.000 0.516 194 I N 2.760 123.514 120.570 0.307 0.000 2.412 194 I HA 0.537 nan 4.170 nan 0.000 0.296 194 I C -1.310 174.963 176.117 0.259 0.000 0.987 194 I CA -2.730 58.713 61.300 0.238 0.000 1.180 194 I CB 1.141 39.211 38.000 0.116 0.000 1.340 194 I HN 0.871 9.136 8.210 0.261 0.102 0.455 195 L N 8.457 129.810 121.223 0.217 0.000 2.477 195 L HA 0.028 nan 4.340 nan 0.000 0.272 195 L C -0.975 175.812 176.870 -0.139 0.000 1.157 195 L CA 1.100 55.846 54.840 -0.157 0.000 0.889 195 L CB 0.103 42.076 42.059 -0.145 0.000 1.158 195 L HN 0.186 8.562 8.230 0.243 0.000 0.473 196 V N 1.078 120.865 119.914 -0.211 0.000 3.612 196 V HA 0.417 nan 4.120 nan 0.000 0.268 196 V C -0.203 175.815 176.094 -0.127 0.000 1.365 196 V CA -0.719 61.515 62.300 -0.110 0.000 1.044 196 V CB 0.844 32.638 31.823 -0.048 0.000 0.820 196 V HN 0.487 8.468 8.190 -0.348 0.000 0.444 197 D N 1.813 122.086 120.400 -0.211 0.000 2.855 197 D HA 0.273 nan 4.640 nan 0.000 0.241 197 D C -2.203 173.962 176.300 -0.226 0.000 1.277 197 D CA -0.125 53.776 54.000 -0.166 0.000 0.918 197 D CB 3.310 44.033 40.800 -0.128 0.000 1.462 197 D HN -0.524 7.644 8.370 -0.335 0.000 0.559 198 R N 3.079 123.492 120.500 -0.145 0.000 2.460 198 R HA 0.192 nan 4.340 nan 0.000 0.303 198 R C -0.939 175.322 176.300 -0.065 0.000 0.968 198 R CA -0.603 55.428 56.100 -0.115 0.000 0.889 198 R CB 1.685 31.952 30.300 -0.054 0.000 1.123 198 R HN 0.309 8.518 8.270 -0.101 0.000 0.455 199 N N 0.973 119.648 118.700 -0.042 0.000 2.686 199 N HA -0.306 nan 4.740 nan 0.000 0.261 199 N C -0.240 175.251 175.510 -0.030 0.000 1.001 199 N CA 1.043 54.084 53.050 -0.015 0.000 0.764 199 N CB -0.448 38.042 38.487 0.006 0.000 0.898 199 N HN 0.256 8.610 8.380 -0.044 0.000 0.544 200 V N -1.580 118.305 119.914 -0.048 0.000 2.673 200 V HA -0.176 nan 4.120 nan 0.000 0.303 200 V C -0.977 175.097 176.094 -0.033 0.000 1.046 200 V CA 1.217 63.489 62.300 -0.046 0.000 1.126 200 V CB 0.456 32.245 31.823 -0.057 0.000 0.934 200 V HN -0.227 7.926 8.190 -0.061 0.000 0.487 201 K N 3.982 124.363 120.400 -0.032 0.000 2.443 201 K HA 0.245 nan 4.320 nan 0.000 0.252 201 K C -1.210 175.372 176.600 -0.030 0.000 0.933 201 K CA -1.186 55.084 56.287 -0.028 0.000 0.792 201 K CB 3.368 35.854 32.500 -0.024 0.000 1.185 201 K HN -0.102 8.127 8.250 -0.034 0.000 0.425 202 I N 3.448 124.003 120.570 -0.026 0.000 2.575 202 I HA -0.030 nan 4.170 nan 0.000 0.285 202 I C -0.281 175.818 176.117 -0.031 0.000 1.085 202 I CA -0.139 61.145 61.300 -0.027 0.000 1.403 202 I CB 1.267 39.259 38.000 -0.013 0.000 1.409 202 I HN 0.393 8.590 8.210 -0.022 0.000 0.557 203 K N 8.567 128.939 120.400 -0.047 0.000 2.469 203 K HA -0.096 nan 4.320 nan 0.000 0.274 203 K C 0.287 176.867 176.600 -0.033 0.000 0.983 203 K CA 0.809 57.063 56.287 -0.055 0.000 0.974 203 K CB 0.470 32.910 32.500 -0.100 0.000 0.913 203 K HN 0.357 8.574 8.250 -0.055 0.000 0.493 204 K N 1.499 121.885 120.400 -0.025 0.000 2.057 204 K HA -0.298 nan 4.320 nan 0.000 0.207 204 K C 0.308 176.913 176.600 0.008 0.000 1.049 204 K CA 2.907 59.191 56.287 -0.006 0.000 0.931 204 K CB 0.354 32.852 32.500 -0.004 0.000 0.714 204 K HN 0.338 8.569 8.250 -0.030 0.000 0.440 205 K N -3.298 117.100 120.400 -0.004 0.000 2.443 205 K HA 0.161 nan 4.320 nan 0.000 0.252 205 K C -1.209 175.368 176.600 -0.038 0.000 0.933 205 K CA -1.640 54.658 56.287 0.019 0.000 0.792 205 K CB 2.398 34.920 32.500 0.036 0.000 1.185 205 K HN -0.682 7.552 8.250 -0.027 0.000 0.425 206 G N 1.597 110.386 108.800 -0.019 0.000 2.795 206 G HA2 0.412 nan 3.960 nan 0.000 0.267 206 G HA3 0.412 nan 3.960 nan 0.000 0.267 206 G C -1.499 173.156 174.900 -0.407 0.000 1.362 206 G CA -1.543 43.468 45.100 -0.149 0.000 1.048 206 G HN 0.387 9.199 8.290 0.080 -0.474 0.547 207 S N -3.654 111.717 115.700 -0.548 0.000 3.093 207 S HA 0.128 nan 4.470 nan 0.000 0.251 207 S C -1.202 173.076 174.600 -0.537 0.000 0.905 207 S CA -0.339 57.256 58.200 -1.009 0.000 1.124 207 S CB 0.848 63.730 63.200 -0.529 0.000 1.124 207 S HN 0.151 8.265 8.310 -0.327 0.000 0.574 208 I N 1.046 121.532 120.570 -0.140 0.000 2.619 208 I HA 0.780 nan 4.170 nan 0.000 0.292 208 I C -2.200 174.139 176.117 0.369 0.000 1.100 208 I CA -0.888 60.504 61.300 0.153 0.000 1.043 208 I CB 3.934 42.033 38.000 0.165 0.000 1.239 208 I HN -0.771 7.374 8.210 -0.110 0.000 0.420 209 Y N 3.527 124.013 120.300 0.310 0.000 2.485 209 Y HA 0.753 nan 4.550 nan 0.000 0.345 209 Y C -2.536 173.499 175.900 0.225 0.000 0.998 209 Y CA -3.060 55.211 58.100 0.286 0.000 1.059 209 Y CB 2.732 41.336 38.460 0.240 0.000 1.234 209 Y HN 0.381 8.727 8.280 0.109 0.000 0.461 210 S N 1.688 117.521 115.700 0.221 0.000 2.733 210 S HA 0.413 nan 4.470 nan 0.000 0.294 210 S C -2.294 172.402 174.600 0.160 0.000 1.149 210 S CA -1.637 56.696 58.200 0.222 0.000 1.034 210 S CB 1.540 65.013 63.200 0.455 0.000 1.015 210 S HN 0.211 8.720 8.310 0.333 0.000 0.486 211 I N 2.920 123.470 120.570 -0.033 0.000 2.882 211 I HA 0.139 nan 4.170 nan 0.000 0.298 211 I C -2.694 172.964 176.117 -0.764 0.000 1.462 211 I CA -0.745 60.342 61.300 -0.355 0.000 1.000 211 I CB 4.075 41.987 38.000 -0.145 0.000 1.340 211 I HN -0.015 8.163 8.210 -0.054 0.000 0.462 212 N N 5.071 123.198 118.700 -0.955 0.000 2.555 212 N HA -0.002 nan 4.740 nan 0.000 0.244 212 N C 0.674 176.103 175.510 -0.134 0.000 1.114 212 N CA -1.001 51.625 53.050 -0.707 0.000 0.963 212 N CB -0.773 37.462 38.487 -0.420 0.000 1.276 212 N HN 0.522 8.444 8.380 -0.764 0.000 0.510 213 E N 5.803 125.961 120.200 -0.069 0.000 2.515 213 E HA -0.213 nan 4.350 nan 0.000 0.201 213 E C 1.513 178.028 176.600 -0.142 0.000 1.071 213 E CA 1.303 57.740 56.400 0.062 0.000 0.880 213 E CB -0.448 29.313 29.700 0.102 0.000 0.828 213 E HN -0.039 8.241 8.360 -0.133 0.000 0.540 214 G N -0.567 108.067 108.800 -0.276 0.000 2.776 214 G HA2 -0.112 nan 3.960 nan 0.000 0.209 214 G HA3 -0.112 nan 3.960 nan 0.000 0.209 214 G C 0.197 174.772 174.900 -0.542 0.000 1.145 214 G CA 0.794 45.661 45.100 -0.389 0.000 0.791 214 G HN -0.261 8.040 8.290 -0.283 -0.181 0.530 215 Y N -1.621 118.449 120.300 -0.384 0.000 2.555 215 Y HA 0.177 nan 4.550 nan 0.000 0.259 215 Y C 0.263 175.408 175.900 -1.259 0.000 1.179 215 Y CA -2.186 55.556 58.100 -0.597 0.000 1.230 215 Y CB -0.816 37.406 38.460 -0.396 0.000 1.146 215 Y HN -0.698 7.308 8.280 -0.354 0.061 0.526 216 A N 1.279 123.492 122.820 -1.012 0.000 1.940 216 A HA -0.466 nan 4.320 nan 0.000 0.221 216 A C 1.751 179.034 177.584 -0.502 0.000 1.190 216 A CA 3.926 55.441 52.037 -0.869 0.000 0.647 216 A CB -0.734 18.102 19.000 -0.274 0.000 0.821 216 A HN -0.337 7.264 8.150 -0.625 0.174 0.457 217 K N -1.940 118.271 120.400 -0.316 0.000 2.211 217 K HA -0.259 nan 4.320 nan 0.000 0.204 217 K C 1.203 177.729 176.600 -0.123 0.000 1.047 217 K CA 2.385 58.577 56.287 -0.159 0.000 0.935 217 K CB -0.121 32.314 32.500 -0.109 0.000 0.728 217 K HN 0.115 8.171 8.250 -0.308 0.009 0.452 218 E N -3.685 116.404 120.200 -0.185 0.000 2.498 218 E HA -0.005 nan 4.350 nan 0.000 0.203 218 E C -0.418 176.231 176.600 0.081 0.000 1.013 218 E CA -0.461 55.909 56.400 -0.049 0.000 0.927 218 E CB 1.014 30.704 29.700 -0.017 0.000 1.012 218 E HN -0.303 7.682 8.360 -0.346 0.167 0.482 219 F N 0.319 120.270 119.950 0.003 0.000 2.471 219 F HA -0.052 nan 4.527 nan 0.000 0.353 219 F C 1.080 176.858 175.800 -0.036 0.000 1.113 219 F CA -1.402 56.584 58.000 -0.024 0.000 1.262 219 F CB 0.462 39.440 39.000 -0.035 0.000 1.146 219 F HN -0.504 7.542 8.300 -0.141 0.170 0.578 220 D N 3.272 123.760 120.400 0.148 0.000 2.363 220 D HA 0.154 nan 4.640 nan 0.000 0.240 220 D C -0.843 175.425 176.300 -0.053 0.000 1.236 220 D CA -1.155 52.866 54.000 0.036 0.000 0.927 220 D CB -0.828 39.988 40.800 0.026 0.000 1.150 220 D HN 0.072 8.529 8.370 0.144 0.000 0.458 221 P HA -0.255 nan 4.420 nan 0.000 0.216 221 P C 0.545 177.584 177.300 -0.434 0.000 1.150 221 P CA 2.642 65.647 63.100 -0.158 0.000 0.837 221 P CB -0.038 31.667 31.700 0.009 0.000 0.786 222 A N -1.907 120.467 122.820 -0.742 0.000 1.865 222 A HA -0.275 nan 4.320 nan 0.000 0.217 222 A C 2.197 179.436 177.584 -0.574 0.000 1.191 222 A CA 3.096 54.573 52.037 -0.934 0.000 0.623 222 A CB -0.885 17.212 19.000 -1.505 0.000 0.826 222 A HN -0.506 7.355 8.150 -0.644 -0.098 0.444 223 I N -2.941 117.328 120.570 -0.503 0.000 2.163 223 I HA -0.523 nan 4.170 nan 0.000 0.243 223 I C 2.045 178.044 176.117 -0.195 0.000 1.085 223 I CA 2.736 63.828 61.300 -0.347 0.000 1.347 223 I CB -1.513 36.199 38.000 -0.481 0.000 1.044 223 I HN -0.308 7.855 8.210 -0.537 -0.276 0.408 224 T N 1.861 116.344 114.554 -0.118 0.000 2.720 224 T HA -0.394 nan 4.350 nan 0.000 0.268 224 T C 1.855 176.524 174.700 -0.052 0.000 1.037 224 T CA 5.235 67.326 62.100 -0.014 0.000 1.144 224 T CB -0.700 68.185 68.868 0.029 0.000 0.864 224 T HN -0.396 7.764 8.240 -0.133 0.000 0.444 225 E N 1.711 121.860 120.200 -0.086 0.000 2.072 225 E HA -0.351 nan 4.350 nan 0.000 0.191 225 E C 1.688 178.242 176.600 -0.076 0.000 0.985 225 E CA 3.048 59.413 56.400 -0.059 0.000 0.801 225 E CB -0.021 29.661 29.700 -0.030 0.000 0.750 225 E HN -0.416 7.857 8.360 -0.144 0.000 0.452 226 Y N 0.463 120.637 120.300 -0.210 0.000 2.128 226 Y HA -0.395 nan 4.550 nan 0.000 0.284 226 Y C 2.108 177.836 175.900 -0.286 0.000 1.154 226 Y CA 3.465 61.426 58.100 -0.233 0.000 1.149 226 Y CB 0.053 38.364 38.460 -0.249 0.000 0.976 226 Y HN -0.312 7.951 8.280 -0.029 0.000 0.505 227 I N -1.843 118.523 120.570 -0.341 0.000 2.163 227 I HA -0.683 nan 4.170 nan 0.000 0.243 227 I C 2.108 177.990 176.117 -0.392 0.000 1.085 227 I CA 3.924 64.930 61.300 -0.489 0.000 1.347 227 I CB -0.342 37.516 38.000 -0.237 0.000 1.044 227 I HN -0.036 8.088 8.210 -0.143 0.000 0.408 228 Q N -1.771 117.923 119.800 -0.176 0.000 2.170 228 Q HA -0.326 nan 4.340 nan 0.000 0.203 228 Q C 2.384 178.360 176.000 -0.040 0.000 0.976 228 Q CA 2.744 58.539 55.803 -0.014 0.000 0.858 228 Q CB -0.817 27.924 28.738 0.005 0.000 0.907 228 Q HN -0.363 7.825 8.270 -0.138 0.000 0.433 229 R N -2.434 117.942 120.500 -0.208 0.000 2.148 229 R HA -0.271 nan 4.340 nan 0.000 0.227 229 R C 0.693 176.774 176.300 -0.366 0.000 1.103 229 R CA 2.605 58.562 56.100 -0.237 0.000 0.983 229 R CB -0.078 30.054 30.300 -0.280 0.000 0.874 229 R HN -0.218 7.795 8.270 -0.252 0.106 0.451 230 K N -3.080 116.972 120.400 -0.580 0.000 2.167 230 K HA -0.064 nan 4.320 nan 0.000 0.203 230 K C 1.755 178.143 176.600 -0.354 0.000 1.052 230 K CA 1.667 57.553 56.287 -0.669 0.000 0.956 230 K CB 0.107 32.008 32.500 -0.998 0.000 0.735 230 K HN -0.381 7.328 8.250 -0.641 0.156 0.451 231 K N -1.515 118.696 120.400 -0.315 0.000 2.166 231 K HA -0.075 nan 4.320 nan 0.000 0.201 231 K C 1.121 177.355 176.600 -0.611 0.000 1.052 231 K CA 2.533 58.571 56.287 -0.415 0.000 0.969 231 K CB 0.914 33.138 32.500 -0.460 0.000 0.761 231 K HN -0.627 7.347 8.250 -0.305 0.093 0.459 232 F N -0.518 119.370 119.950 -0.103 0.000 2.550 232 F HA 0.347 nan 4.527 nan 0.000 0.348 232 F C -2.189 173.559 175.800 -0.087 0.000 1.219 232 F CA -3.212 54.745 58.000 -0.072 0.000 1.203 232 F CB 0.066 39.029 39.000 -0.062 0.000 1.436 232 F HN -0.307 8.046 8.300 0.088 0.000 0.541 233 P HA 0.144 nan 4.420 nan 0.000 0.266 233 P C -1.971 175.345 177.300 0.027 0.000 1.215 233 P CA -1.457 61.639 63.100 -0.007 0.000 0.763 233 P CB -0.291 31.401 31.700 -0.013 0.000 0.806 234 P HA -0.225 nan 4.420 nan 0.000 0.215 234 P C -1.044 176.265 177.300 0.016 0.000 1.163 234 P CA 1.419 64.526 63.100 0.013 0.000 0.894 234 P CB 0.270 31.970 31.700 -0.001 0.000 0.791 235 D N -2.501 117.907 120.400 0.013 0.000 2.343 235 D HA -0.118 nan 4.640 nan 0.000 0.255 235 D C -0.947 175.366 176.300 0.022 0.000 1.187 235 D CA -0.710 53.300 54.000 0.016 0.000 0.875 235 D CB 0.058 40.868 40.800 0.016 0.000 1.136 235 D HN -0.018 8.357 8.370 0.008 0.000 0.469 236 N N 3.133 121.848 118.700 0.024 0.000 2.814 236 N HA -0.207 nan 4.740 nan 0.000 0.304 236 N C -0.738 174.787 175.510 0.026 0.000 1.211 236 N CA 0.238 53.305 53.050 0.028 0.000 1.158 236 N CB -0.155 38.349 38.487 0.029 0.000 1.458 236 N HN 0.327 8.720 8.380 0.022 0.000 0.519 237 S N 0.885 116.603 115.700 0.029 0.000 2.719 237 S HA 0.182 nan 4.470 nan 0.000 0.285 237 S C -1.273 173.350 174.600 0.038 0.000 1.137 237 S CA -0.882 57.339 58.200 0.035 0.000 1.012 237 S CB 2.334 65.562 63.200 0.047 0.000 1.134 237 S HN 0.113 8.408 8.310 0.028 0.032 0.544 238 A N 0.680 123.529 122.820 0.049 0.000 2.450 238 A HA 0.223 nan 4.320 nan 0.000 0.255 238 A C -1.704 175.936 177.584 0.093 0.000 1.096 238 A CA -1.519 50.548 52.037 0.051 0.000 0.778 238 A CB -0.938 18.088 19.000 0.043 0.000 1.031 238 A HN 0.154 8.334 8.150 0.049 0.000 0.494 239 P HA 0.091 nan 4.420 nan 0.000 0.274 239 P C -1.524 175.929 177.300 0.255 0.000 1.246 239 P CA -0.594 62.559 63.100 0.089 0.000 0.795 239 P CB 0.591 32.274 31.700 -0.028 0.000 1.006 240 Y N -0.514 119.806 120.300 0.033 0.000 2.336 240 Y HA -0.066 nan 4.550 nan 0.000 0.331 240 Y C 0.970 176.960 175.900 0.150 0.000 1.211 240 Y CA 0.073 58.247 58.100 0.123 0.000 1.346 240 Y CB 0.788 39.384 38.460 0.226 0.000 1.271 240 Y HN 0.041 8.505 8.280 0.307 0.000 0.538 241 G N 0.411 109.329 108.800 0.196 0.000 2.507 241 G HA2 0.136 nan 3.960 nan 0.000 0.271 241 G HA3 0.136 nan 3.960 nan 0.000 0.271 241 G C -2.503 172.400 174.900 0.006 0.000 1.189 241 G CA -0.677 44.479 45.100 0.092 0.000 0.859 241 G HN 0.465 8.822 8.290 0.111 0.000 0.542 242 A N 1.341 124.088 122.820 -0.122 0.000 2.340 242 A HA 0.874 nan 4.320 nan 0.000 0.331 242 A C -1.343 176.139 177.584 -0.170 0.000 1.140 242 A CA -0.762 51.043 52.037 -0.386 0.000 0.801 242 A CB 2.014 20.717 19.000 -0.494 0.000 1.234 242 A HN 0.071 8.187 8.150 -0.057 0.000 0.469 243 R N 1.870 122.294 120.500 -0.127 0.000 2.584 243 R HA 0.223 nan 4.340 nan 0.000 0.276 243 R C -2.398 173.994 176.300 0.154 0.000 1.046 243 R CA -0.786 55.322 56.100 0.013 0.000 0.906 243 R CB 3.761 34.073 30.300 0.020 0.000 1.215 243 R HN 0.088 8.229 8.270 -0.214 0.000 0.449 244 Y N 1.893 122.198 120.300 0.010 0.000 2.441 244 Y HA 0.073 nan 4.550 nan 0.000 0.345 244 Y C -1.196 174.750 175.900 0.077 0.000 1.129 244 Y CA -0.177 57.968 58.100 0.075 0.000 1.333 244 Y CB 0.333 38.835 38.460 0.071 0.000 1.104 244 Y HN -0.243 8.125 8.280 0.147 0.000 0.551 245 V N 5.653 125.458 119.914 -0.181 0.000 2.407 245 V HA -0.185 nan 4.120 nan 0.000 0.248 245 V C 0.619 176.559 176.094 -0.256 0.000 1.055 245 V CA 2.220 64.421 62.300 -0.166 0.000 1.049 245 V CB 0.010 31.758 31.823 -0.125 0.000 0.662 245 V HN 0.540 9.030 8.190 -0.130 -0.378 0.455 246 G N -2.393 106.058 108.800 -0.582 0.000 2.175 246 G HA2 -0.366 nan 3.960 nan 0.000 0.244 246 G HA3 -0.366 nan 3.960 nan 0.000 0.244 246 G C -0.981 173.826 174.900 -0.155 0.000 0.982 246 G CA -0.159 44.714 45.100 -0.378 0.000 0.641 246 G HN -0.191 7.798 8.290 -0.902 -0.240 0.527 247 S N 0.985 116.577 115.700 -0.180 0.000 2.707 247 S HA 0.305 nan 4.470 nan 0.000 0.312 247 S C -0.120 174.368 174.600 -0.186 0.000 1.116 247 S CA -1.899 56.231 58.200 -0.116 0.000 1.078 247 S CB 0.759 63.904 63.200 -0.091 0.000 0.997 247 S HN -0.819 7.393 8.310 -0.245 -0.048 0.477 248 M N 7.389 126.890 119.600 -0.166 0.000 2.082 248 M HA -0.425 nan 4.480 nan 0.000 0.258 248 M C 0.534 176.577 176.300 -0.429 0.000 1.069 248 M CA 4.778 59.878 55.300 -0.333 0.000 1.102 248 M CB -0.002 32.484 32.600 -0.189 0.000 1.336 248 M HN 0.734 8.977 8.290 -0.079 0.000 0.404 249 V N -1.958 117.755 119.914 -0.335 0.000 2.332 249 V HA -0.453 nan 4.120 nan 0.000 0.248 249 V C 1.645 177.512 176.094 -0.379 0.000 1.055 249 V CA 4.067 66.091 62.300 -0.460 0.000 1.038 249 V CB -1.719 29.884 31.823 -0.367 0.000 0.651 249 V HN 0.124 8.173 8.190 -0.235 0.000 0.450 250 A N -0.820 121.854 122.820 -0.244 0.000 1.855 250 A HA -0.312 nan 4.320 nan 0.000 0.215 250 A C 2.002 179.498 177.584 -0.147 0.000 1.191 250 A CA 3.394 55.344 52.037 -0.146 0.000 0.613 250 A CB -0.830 18.105 19.000 -0.109 0.000 0.829 250 A HN -0.514 7.494 8.150 -0.223 0.008 0.442 251 D N -0.968 119.288 120.400 -0.239 0.000 2.117 251 D HA -0.251 nan 4.640 nan 0.000 0.197 251 D C 2.573 178.706 176.300 -0.279 0.000 0.987 251 D CA 3.928 57.792 54.000 -0.226 0.000 0.829 251 D CB -0.035 40.604 40.800 -0.269 0.000 0.961 251 D HN -0.092 8.108 8.370 -0.283 0.000 0.460 252 V N 0.003 119.630 119.914 -0.478 0.000 2.358 252 V HA -0.360 nan 4.120 nan 0.000 0.246 252 V C 1.714 177.704 176.094 -0.173 0.000 1.047 252 V CA 4.614 66.696 62.300 -0.364 0.000 1.035 252 V CB -0.626 30.924 31.823 -0.454 0.000 0.658 252 V HN 0.631 8.360 8.190 -0.584 0.110 0.452 253 H N 0.511 119.427 119.070 -0.257 0.000 2.353 253 H HA -0.328 nan 4.556 nan 0.000 0.300 253 H C 1.803 177.130 175.328 -0.001 0.000 1.090 253 H CA 4.069 60.078 56.048 -0.065 0.000 1.327 253 H CB 0.156 29.896 29.762 -0.038 0.000 1.383 253 H HN 0.101 8.149 8.280 -0.211 0.105 0.508 254 R N -1.798 118.675 120.500 -0.045 0.000 2.120 254 R HA -0.318 nan 4.340 nan 0.000 0.234 254 R C 2.210 178.517 176.300 0.011 0.000 1.123 254 R CA 3.698 59.781 56.100 -0.028 0.000 0.975 254 R CB -0.136 30.167 30.300 0.005 0.000 0.866 254 R HN -0.019 8.247 8.270 -0.007 0.000 0.446 255 T N 2.806 117.367 114.554 0.012 0.000 2.708 255 T HA -0.240 nan 4.350 nan 0.000 0.266 255 T C 2.349 177.059 174.700 0.017 0.000 1.037 255 T CA 4.516 66.652 62.100 0.059 0.000 1.146 255 T CB -0.584 68.335 68.868 0.086 0.000 0.865 255 T HN -0.420 7.711 8.240 -0.020 0.097 0.435 256 L N 0.982 122.183 121.223 -0.036 0.000 2.042 256 L HA -0.262 nan 4.340 nan 0.000 0.210 256 L C 1.272 178.093 176.870 -0.082 0.000 1.076 256 L CA 3.231 58.040 54.840 -0.051 0.000 0.749 256 L CB -0.153 41.877 42.059 -0.048 0.000 0.893 256 L HN -0.134 8.064 8.230 -0.054 0.000 0.432 257 V N -2.723 117.104 119.914 -0.145 0.000 2.591 257 V HA -0.217 nan 4.120 nan 0.000 0.249 257 V C 1.137 177.253 176.094 0.037 0.000 1.053 257 V CA 3.127 65.365 62.300 -0.103 0.000 1.068 257 V CB 0.049 31.746 31.823 -0.210 0.000 0.689 257 V HN -0.343 7.719 8.190 -0.213 0.000 0.462 258 Y N -2.482 117.768 120.300 -0.083 0.000 2.444 258 Y HA 0.112 nan 4.550 nan 0.000 0.252 258 Y C -1.222 174.654 175.900 -0.040 0.000 1.091 258 Y CA 0.025 58.092 58.100 -0.054 0.000 1.276 258 Y CB 3.808 42.241 38.460 -0.045 0.000 1.170 258 Y HN -0.104 8.243 8.280 0.111 0.000 0.517 259 G N -3.023 105.764 108.800 -0.023 0.000 2.663 259 G HA2 -0.375 nan 3.960 nan 0.000 0.686 259 G HA3 -0.375 nan 3.960 nan 0.000 0.686 259 G C -1.298 173.616 174.900 0.025 0.000 1.288 259 G CA -0.507 44.558 45.100 -0.059 0.000 0.836 259 G HN -0.425 7.784 8.290 0.041 0.105 0.584 260 G N -1.121 107.713 108.800 0.056 0.000 2.337 260 G HA2 -0.212 nan 3.960 nan 0.000 0.197 260 G HA3 -0.212 nan 3.960 nan 0.000 0.197 260 G C -2.847 172.180 174.900 0.212 0.000 1.238 260 G CA -0.341 44.851 45.100 0.153 0.000 1.119 260 G HN 0.093 8.407 8.290 0.041 0.000 0.514 261 I N -0.321 120.421 120.570 0.287 0.000 2.752 261 I HA 0.927 nan 4.170 nan 0.000 0.295 261 I C -3.016 173.294 176.117 0.322 0.000 1.219 261 I CA -2.330 59.134 61.300 0.274 0.000 1.030 261 I CB 3.724 41.880 38.000 0.261 0.000 1.259 261 I HN -0.253 8.152 8.210 0.325 0.000 0.423 262 F N 8.432 128.471 119.950 0.148 0.000 2.520 262 F HA 0.856 nan 4.527 nan 0.000 0.322 262 F C -2.637 173.250 175.800 0.144 0.000 1.103 262 F CA -2.279 55.818 58.000 0.163 0.000 0.926 262 F CB 4.110 43.191 39.000 0.134 0.000 1.154 262 F HN 0.582 9.073 8.300 0.319 0.000 0.453 263 M N 6.047 125.199 119.600 -0.747 0.000 2.386 263 M HA 0.435 nan 4.480 nan 0.000 0.293 263 M C -2.463 173.474 176.300 -0.606 0.000 1.120 263 M CA -0.443 54.546 55.300 -0.517 0.000 0.909 263 M CB 3.992 36.423 32.600 -0.282 0.000 1.661 263 M HN 0.560 8.315 8.290 -0.893 0.000 0.452 264 Y N 3.222 123.297 120.300 -0.374 0.000 2.513 264 Y HA 0.423 nan 4.550 nan 0.000 0.341 264 Y C -2.996 172.842 175.900 -0.103 0.000 1.075 264 Y CA -2.495 55.499 58.100 -0.178 0.000 1.190 264 Y CB 2.152 40.589 38.460 -0.039 0.000 1.111 264 Y HN 0.673 8.876 8.280 -0.128 0.000 0.644 265 P HA 0.127 nan 4.420 nan 0.000 0.279 265 P C -1.741 175.600 177.300 0.069 0.000 1.282 265 P CA -1.013 62.084 63.100 -0.005 0.000 0.788 265 P CB 0.998 32.631 31.700 -0.111 0.000 1.139 266 A N -2.386 120.472 122.820 0.063 0.000 2.371 266 A HA 0.125 nan 4.320 nan 0.000 0.257 266 A C -1.219 176.405 177.584 0.067 0.000 1.089 266 A CA 0.027 52.104 52.037 0.067 0.000 0.794 266 A CB 0.991 20.020 19.000 0.049 0.000 1.029 266 A HN 0.225 8.406 8.150 0.051 0.000 0.488 267 N N 1.260 119.981 118.700 0.036 0.000 3.614 267 N HA 0.410 nan 4.740 nan 0.000 0.341 267 N C -0.175 175.342 175.510 0.012 0.000 1.567 267 N CA -0.407 52.659 53.050 0.025 0.000 0.641 267 N CB 1.313 39.755 38.487 -0.074 0.000 2.734 267 N HN 0.365 8.648 8.380 0.027 0.113 0.604 268 K N -0.881 119.519 120.400 -0.001 0.000 2.190 268 K HA -0.009 nan 4.320 nan 0.000 0.202 268 K C 1.063 177.669 176.600 0.011 0.000 1.045 268 K CA 1.031 57.326 56.287 0.013 0.000 0.976 268 K CB 0.853 33.366 32.500 0.022 0.000 0.849 268 K HN -0.130 8.297 8.250 -0.016 -0.186 0.468 269 K N -1.070 119.333 120.400 0.004 0.000 2.360 269 K HA -0.124 nan 4.320 nan 0.000 0.201 269 K C 0.126 176.733 176.600 0.011 0.000 1.046 269 K CA 1.523 57.822 56.287 0.019 0.000 0.945 269 K CB 0.570 33.096 32.500 0.043 0.000 0.750 269 K HN -0.153 8.336 8.250 -0.011 -0.245 0.464 270 S N -1.441 114.257 115.700 -0.004 0.000 2.312 270 S HA 0.448 nan 4.470 nan 0.000 0.173 270 S C -1.943 172.668 174.600 0.019 0.000 1.488 270 S CA -2.717 55.490 58.200 0.013 0.000 1.239 270 S CB 0.557 63.776 63.200 0.033 0.000 1.215 270 S HN -0.188 8.368 8.310 -0.023 -0.260 0.438 271 P HA 0.074 nan 4.420 nan 0.000 0.228 271 P C -0.401 176.911 177.300 0.021 0.000 1.151 271 P CA 1.334 64.447 63.100 0.021 0.000 0.770 271 P CB 0.343 32.053 31.700 0.018 0.000 0.786 272 K N -3.613 116.797 120.400 0.017 0.000 2.592 272 K HA 0.109 nan 4.320 nan 0.000 0.203 272 K C -1.279 175.329 176.600 0.013 0.000 1.070 272 K CA -0.587 55.706 56.287 0.011 0.000 1.062 272 K CB 1.000 33.500 32.500 0.001 0.000 0.814 272 K HN -0.173 8.022 8.250 0.016 0.064 0.502 273 G N -1.048 107.776 108.800 0.039 0.000 2.746 273 G HA2 -0.351 nan 3.960 nan 0.000 0.685 273 G HA3 -0.351 nan 3.960 nan 0.000 0.685 273 G C -1.722 173.166 174.900 -0.020 0.000 1.350 273 G CA -0.298 44.839 45.100 0.061 0.000 0.837 273 G HN -0.585 7.572 8.290 0.046 0.160 0.564 274 K N -0.110 120.196 120.400 -0.157 0.000 2.214 274 K HA -0.011 nan 4.320 nan 0.000 0.201 274 K C 0.455 176.914 176.600 -0.235 0.000 1.049 274 K CA 0.849 56.994 56.287 -0.236 0.000 0.978 274 K CB 0.813 33.046 32.500 -0.444 0.000 0.842 274 K HN 0.158 8.263 8.250 -0.241 0.000 0.474 275 L N 0.243 121.272 121.223 -0.322 0.000 2.455 275 L HA -0.035 nan 4.340 nan 0.000 0.272 275 L C -0.551 176.244 176.870 -0.126 0.000 1.174 275 L CA 0.135 54.864 54.840 -0.185 0.000 0.869 275 L CB -0.266 41.710 42.059 -0.139 0.000 1.130 275 L HN -0.213 7.743 8.230 -0.456 0.000 0.474 276 R N 2.538 122.954 120.500 -0.140 0.000 2.490 276 R HA 0.132 nan 4.340 nan 0.000 0.280 276 R C 0.475 176.611 176.300 -0.272 0.000 1.077 276 R CA -0.245 55.705 56.100 -0.251 0.000 1.065 276 R CB -0.017 29.995 30.300 -0.480 0.000 1.003 276 R HN 0.160 8.683 8.270 -0.101 -0.314 0.470 277 L N 5.000 126.082 121.223 -0.235 0.000 2.023 277 L HA -0.172 nan 4.340 nan 0.000 0.205 277 L C 0.884 177.659 176.870 -0.157 0.000 1.073 277 L CA 3.726 58.477 54.840 -0.149 0.000 0.745 277 L CB 0.156 42.160 42.059 -0.091 0.000 0.900 277 L HN 0.536 8.632 8.230 -0.223 0.000 0.435 278 L N -3.385 117.696 121.223 -0.238 0.000 2.046 278 L HA -0.350 nan 4.340 nan 0.000 0.208 278 L C 0.649 177.502 176.870 -0.028 0.000 1.077 278 L CA 2.944 57.726 54.840 -0.096 0.000 0.747 278 L CB 0.039 42.077 42.059 -0.034 0.000 0.896 278 L HN -0.023 8.018 8.230 -0.314 0.000 0.432 279 Y N -11.287 109.029 120.300 0.027 0.000 2.557 279 Y HA 0.146 nan 4.550 nan 0.000 0.247 279 Y C -1.066 174.844 175.900 0.017 0.000 1.164 279 Y CA -2.085 56.028 58.100 0.021 0.000 1.218 279 Y CB -0.184 38.280 38.460 0.006 0.000 1.210 279 Y HN -0.540 7.180 8.280 -0.934 0.000 0.529 280 E N -0.881 119.342 120.200 0.038 0.000 3.203 280 E HA 0.092 nan 4.350 nan 0.000 0.200 280 E C 1.359 177.963 176.600 0.008 0.000 1.089 280 E CA 1.120 57.546 56.400 0.043 0.000 1.430 280 E CB 2.232 31.953 29.700 0.035 0.000 1.328 280 E HN -0.663 7.637 8.360 -0.100 0.000 0.580 281 C N 1.017 120.306 119.300 -0.018 0.000 2.453 281 C HA -0.214 nan 4.460 nan 0.000 0.277 281 C C 1.714 176.721 174.990 0.028 0.000 1.262 281 C CA 4.766 63.792 59.018 0.013 0.000 1.718 281 C CB -1.048 26.692 27.740 0.001 0.000 2.031 281 C HN 0.535 8.619 8.230 -0.067 0.106 0.480 282 N N 0.374 119.084 118.700 0.017 0.000 2.043 282 N HA -0.203 nan 4.740 nan 0.000 0.193 282 N C -0.989 174.552 175.510 0.052 0.000 1.037 282 N CA 4.746 57.823 53.050 0.045 0.000 0.851 282 N CB -1.577 36.942 38.487 0.053 0.000 1.027 282 N HN 0.230 8.499 8.380 -0.011 0.105 0.422 283 P HA -0.211 nan 4.420 nan 0.000 0.216 283 P C 1.187 178.524 177.300 0.061 0.000 1.150 283 P CA 3.094 66.181 63.100 -0.022 0.000 0.837 283 P CB -0.196 31.457 31.700 -0.077 0.000 0.786 284 M N -3.786 115.849 119.600 0.059 0.000 2.288 284 M HA -0.113 nan 4.480 nan 0.000 0.266 284 M C 2.095 178.449 176.300 0.090 0.000 1.072 284 M CA 1.260 56.605 55.300 0.074 0.000 1.132 284 M CB -1.273 31.335 32.600 0.013 0.000 1.386 284 M HN -0.740 7.560 8.290 0.038 0.012 0.432 285 A N 0.517 123.392 122.820 0.091 0.000 1.898 285 A HA -0.258 nan 4.320 nan 0.000 0.216 285 A C 1.693 179.332 177.584 0.091 0.000 1.181 285 A CA 3.175 55.262 52.037 0.083 0.000 0.620 285 A CB -1.083 17.963 19.000 0.078 0.000 0.819 285 A HN 0.313 8.431 8.150 0.083 0.082 0.442 286 Y N -0.569 119.734 120.300 0.005 0.000 2.114 286 Y HA -0.527 nan 4.550 nan 0.000 0.284 286 Y C 1.930 177.831 175.900 0.001 0.000 1.143 286 Y CA 4.612 62.711 58.100 -0.002 0.000 1.135 286 Y CB 0.283 38.728 38.460 -0.025 0.000 0.980 286 Y HN 0.100 8.518 8.280 0.230 0.000 0.499 287 V N -0.292 119.732 119.914 0.183 0.000 2.255 287 V HA -0.575 nan 4.120 nan 0.000 0.247 287 V C 2.317 178.423 176.094 0.021 0.000 1.051 287 V CA 4.656 67.017 62.300 0.100 0.000 1.018 287 V CB -0.827 31.083 31.823 0.145 0.000 0.641 287 V HN 0.003 8.332 8.190 0.233 0.000 0.445 288 M N -2.127 117.495 119.600 0.036 0.000 2.108 288 M HA -0.469 nan 4.480 nan 0.000 0.261 288 M C 2.277 178.560 176.300 -0.029 0.000 1.066 288 M CA 2.359 57.668 55.300 0.015 0.000 1.107 288 M CB -1.462 31.159 32.600 0.035 0.000 1.356 288 M HN 0.039 8.261 8.290 0.065 0.107 0.406 289 E N -0.396 119.763 120.200 -0.068 0.000 2.051 289 E HA -0.357 nan 4.350 nan 0.000 0.192 289 E C 3.028 179.548 176.600 -0.134 0.000 0.991 289 E CA 3.238 59.575 56.400 -0.105 0.000 0.799 289 E CB -0.296 29.321 29.700 -0.138 0.000 0.748 289 E HN 0.243 8.567 8.360 -0.061 0.000 0.449 290 K N -1.901 118.379 120.400 -0.200 0.000 2.283 290 K HA -0.194 nan 4.320 nan 0.000 0.202 290 K C 1.581 178.133 176.600 -0.080 0.000 1.048 290 K CA 1.557 57.746 56.287 -0.163 0.000 0.948 290 K CB -0.644 31.741 32.500 -0.191 0.000 0.742 290 K HN -0.262 7.832 8.250 -0.260 0.000 0.458 291 A N -5.345 117.439 122.820 -0.059 0.000 2.251 291 A HA 0.142 nan 4.320 nan 0.000 0.209 291 A C -0.077 177.489 177.584 -0.030 0.000 1.187 291 A CA 0.132 52.149 52.037 -0.034 0.000 0.823 291 A CB 0.198 19.186 19.000 -0.020 0.000 0.846 291 A HN -0.499 7.460 8.150 -0.064 0.152 0.486 292 G N -3.852 104.927 108.800 -0.035 0.000 2.159 292 G HA2 -0.282 nan 3.960 nan 0.000 0.227 292 G HA3 -0.282 nan 3.960 nan 0.000 0.227 292 G C -0.177 174.713 174.900 -0.016 0.000 0.986 292 G CA -0.321 44.764 45.100 -0.026 0.000 0.651 292 G HN -0.205 7.873 8.290 -0.049 0.183 0.523 293 G N -0.098 108.694 108.800 -0.013 0.000 2.642 293 G HA2 0.714 nan 3.960 nan 0.000 0.291 293 G HA3 0.714 nan 3.960 nan 0.000 0.291 293 G C -1.805 173.095 174.900 -0.000 0.000 1.345 293 G CA -1.194 43.907 45.100 0.002 0.000 1.043 293 G HN -0.040 8.239 8.290 -0.019 0.000 0.528 294 L N -1.317 119.912 121.223 0.011 0.000 2.341 294 L HA 0.308 nan 4.340 nan 0.000 0.267 294 L C -1.796 175.085 176.870 0.018 0.000 1.009 294 L CA -0.884 53.959 54.840 0.006 0.000 0.819 294 L CB 3.956 46.015 42.059 0.000 0.000 1.323 294 L HN -0.105 8.138 8.230 0.021 0.000 0.425 295 A N 0.504 123.332 122.820 0.013 0.000 2.522 295 A HA 0.576 nan 4.320 nan 0.000 0.285 295 A C -2.061 175.526 177.584 0.005 0.000 1.198 295 A CA -0.758 51.294 52.037 0.026 0.000 0.742 295 A CB 1.752 20.776 19.000 0.040 0.000 1.176 295 A HN 0.079 8.231 8.150 0.003 0.000 0.444 296 T N 4.526 119.072 114.554 -0.013 0.000 2.924 296 T HA 0.631 nan 4.350 nan 0.000 0.291 296 T C -0.410 174.248 174.700 -0.070 0.000 1.045 296 T CA -1.765 60.306 62.100 -0.049 0.000 1.015 296 T CB 3.164 71.985 68.868 -0.078 0.000 1.103 296 T HN 0.609 8.846 8.240 -0.005 0.000 0.496 297 T N 4.987 119.479 114.554 -0.104 0.000 3.081 297 T HA 0.228 nan 4.350 nan 0.000 0.255 297 T C 0.352 174.891 174.700 -0.268 0.000 1.113 297 T CA 0.904 62.927 62.100 -0.128 0.000 1.082 297 T CB 0.372 69.176 68.868 -0.107 0.000 0.939 297 T HN 0.801 8.872 8.240 -0.099 0.109 0.506 298 G N -0.520 108.067 108.800 -0.355 0.000 2.349 298 G HA2 -0.230 nan 3.960 nan 0.000 0.213 298 G HA3 -0.230 nan 3.960 nan 0.000 0.213 298 G C -0.785 173.758 174.900 -0.594 0.000 1.044 298 G CA 0.550 45.194 45.100 -0.760 0.000 0.633 298 G HN -0.157 7.918 8.290 -0.240 0.071 0.506 299 K N 0.068 120.248 120.400 -0.367 0.000 2.313 299 K HA 0.089 nan 4.320 nan 0.000 0.197 299 K C -0.494 176.028 176.600 -0.131 0.000 1.061 299 K CA 0.322 56.481 56.287 -0.214 0.000 0.980 299 K CB 0.941 33.347 32.500 -0.156 0.000 0.888 299 K HN 0.153 8.111 8.250 -0.327 0.096 0.502 300 E N -3.841 116.286 120.200 -0.120 0.000 2.430 300 E HA 0.118 nan 4.350 nan 0.000 0.279 300 E C -2.154 174.410 176.600 -0.059 0.000 1.003 300 E CA -1.941 54.416 56.400 -0.073 0.000 0.801 300 E CB 2.960 32.628 29.700 -0.053 0.000 1.313 300 E HN -0.793 7.480 8.360 -0.146 0.000 0.459 301 A N -0.451 122.347 122.820 -0.036 0.000 2.488 301 A HA 0.045 nan 4.320 nan 0.000 0.249 301 A C 1.254 178.833 177.584 -0.009 0.000 1.083 301 A CA 0.549 52.575 52.037 -0.019 0.000 0.768 301 A CB 0.290 19.285 19.000 -0.008 0.000 1.017 301 A HN 0.476 8.608 8.150 -0.031 0.000 0.496 302 V N 4.585 124.499 119.914 0.001 0.000 2.407 302 V HA -0.385 nan 4.120 nan 0.000 0.248 302 V C 1.939 178.052 176.094 0.032 0.000 1.055 302 V CA 3.981 66.289 62.300 0.012 0.000 1.049 302 V CB -0.485 31.353 31.823 0.024 0.000 0.662 302 V HN 0.059 8.249 8.190 -0.000 0.000 0.455 303 L N -3.594 117.657 121.223 0.048 0.000 2.275 303 L HA -0.306 nan 4.340 nan 0.000 0.215 303 L C 1.352 178.262 176.870 0.066 0.000 1.119 303 L CA 2.503 57.390 54.840 0.078 0.000 0.790 303 L CB -0.799 41.319 42.059 0.098 0.000 0.919 303 L HN -0.062 8.173 8.230 0.039 0.019 0.443 304 D N -2.569 117.854 120.400 0.037 0.000 2.347 304 D HA -0.079 nan 4.640 nan 0.000 0.213 304 D C 0.151 176.461 176.300 0.016 0.000 0.985 304 D CA 1.261 55.277 54.000 0.027 0.000 0.879 304 D CB 0.195 41.003 40.800 0.013 0.000 0.919 304 D HN -0.702 7.641 8.370 0.026 0.043 0.526 305 I N 1.136 121.715 120.570 0.014 0.000 2.533 305 I HA -0.210 nan 4.170 nan 0.000 0.284 305 I C -0.878 175.240 176.117 0.002 0.000 1.109 305 I CA 0.701 62.002 61.300 0.002 0.000 1.412 305 I CB 0.573 38.570 38.000 -0.004 0.000 1.396 305 I HN -0.892 7.287 8.210 0.018 0.042 0.543 306 V N 7.210 127.118 119.914 -0.010 0.000 2.334 306 V HA 0.169 nan 4.120 nan 0.000 0.267 306 V C -0.865 175.213 176.094 -0.027 0.000 1.040 306 V CA -3.374 58.913 62.300 -0.021 0.000 0.866 306 V CB -0.611 31.198 31.823 -0.024 0.000 1.019 306 V HN 0.240 8.423 8.190 -0.011 0.000 0.468 307 P HA 0.347 nan 4.420 nan 0.000 0.272 307 P C -0.993 176.282 177.300 -0.041 0.000 1.240 307 P CA 0.024 63.101 63.100 -0.038 0.000 0.791 307 P CB 0.778 32.452 31.700 -0.043 0.000 0.978 308 T N -1.161 113.371 114.554 -0.037 0.000 3.041 308 T HA 0.178 nan 4.350 nan 0.000 0.276 308 T C -1.240 173.441 174.700 -0.031 0.000 0.948 308 T CA 0.052 62.133 62.100 -0.032 0.000 0.885 308 T CB 1.174 70.029 68.868 -0.022 0.000 1.175 308 T HN 0.463 9.032 8.240 -0.036 -0.350 0.529 309 D N 0.397 120.774 120.400 -0.038 0.000 2.947 309 D HA 0.212 nan 4.640 nan 0.000 0.224 309 D C 0.669 176.923 176.300 -0.076 0.000 1.230 309 D CA -1.711 52.266 54.000 -0.039 0.000 0.871 309 D CB 2.591 43.386 40.800 -0.008 0.000 1.671 309 D HN -0.764 7.721 8.370 -0.043 -0.141 0.507 310 I N -2.039 118.451 120.570 -0.134 0.000 2.614 310 I HA -0.098 nan 4.170 nan 0.000 0.258 310 I C 0.138 176.063 176.117 -0.319 0.000 1.189 310 I CA 1.891 63.052 61.300 -0.233 0.000 1.462 310 I CB 0.110 37.928 38.000 -0.304 0.000 1.092 310 I HN 0.420 8.559 8.210 -0.117 0.000 0.442 311 H N -1.978 117.101 119.070 0.016 0.000 2.488 311 H HA 0.281 nan 4.556 nan 0.000 0.294 311 H C -0.775 174.520 175.328 -0.054 0.000 1.088 311 H CA -1.754 54.298 56.048 0.007 0.000 1.086 311 H CB -1.135 28.664 29.762 0.062 0.000 1.569 311 H HN -0.644 7.846 8.280 -0.104 -0.272 0.548 312 Q N 1.062 120.851 119.800 -0.018 0.000 2.392 312 Q HA -0.114 nan 4.340 nan 0.000 0.262 312 Q C -1.526 174.434 176.000 -0.066 0.000 1.003 312 Q CA 0.166 55.950 55.803 -0.033 0.000 0.888 312 Q CB 1.065 29.776 28.738 -0.047 0.000 1.260 312 Q HN -0.939 7.207 8.270 -0.067 0.084 0.435 313 R N 2.698 123.171 120.500 -0.044 0.000 2.674 313 R HA 0.840 nan 4.340 nan 0.000 0.266 313 R C -1.253 175.019 176.300 -0.048 0.000 1.016 313 R CA -1.014 55.052 56.100 -0.057 0.000 1.062 313 R CB 2.924 33.200 30.300 -0.040 0.000 1.142 313 R HN 0.222 8.477 8.270 -0.026 0.000 0.517 314 A N 0.655 123.446 122.820 -0.048 0.000 2.589 314 A HA 0.400 nan 4.320 nan 0.000 0.296 314 A C -3.419 174.160 177.584 -0.009 0.000 1.062 314 A CA -2.166 49.853 52.037 -0.029 0.000 0.686 314 A CB 1.658 20.639 19.000 -0.032 0.000 1.282 314 A HN 0.677 8.790 8.150 -0.061 0.000 0.404 315 P HA 0.271 nan 4.420 nan 0.000 0.277 315 P C -1.859 175.455 177.300 0.024 0.000 1.240 315 P CA -0.644 62.473 63.100 0.029 0.000 0.798 315 P CB 0.696 32.391 31.700 -0.008 0.000 0.979 316 I N 1.230 121.835 120.570 0.057 0.000 2.722 316 I HA 0.332 nan 4.170 nan 0.000 0.292 316 I C -2.404 173.744 176.117 0.051 0.000 1.267 316 I CA -0.686 60.651 61.300 0.062 0.000 1.036 316 I CB 4.054 42.122 38.000 0.114 0.000 1.281 316 I HN -0.192 8.073 8.210 0.092 0.000 0.423 317 I N 6.780 127.369 120.570 0.032 0.000 2.534 317 I HA 0.799 nan 4.170 nan 0.000 0.288 317 I C -2.194 173.959 176.117 0.061 0.000 1.077 317 I CA -0.906 60.402 61.300 0.014 0.000 1.051 317 I CB 2.516 40.487 38.000 -0.047 0.000 1.234 317 I HN 0.696 8.921 8.210 0.024 0.000 0.425 318 L N 1.506 122.805 121.223 0.127 0.000 2.479 318 L HA 0.965 nan 4.340 nan 0.000 0.255 318 L C -1.566 175.390 176.870 0.142 0.000 1.026 318 L CA -1.682 53.234 54.840 0.126 0.000 0.842 318 L CB 3.000 45.152 42.059 0.155 0.000 1.444 318 L HN 0.671 9.001 8.230 0.166 0.000 0.409 319 G N -2.730 106.131 108.800 0.102 0.000 2.302 319 G HA2 -0.109 nan 3.960 nan 0.000 0.264 319 G HA3 -0.109 nan 3.960 nan 0.000 0.264 319 G C -1.817 173.124 174.900 0.069 0.000 1.335 319 G CA 0.188 45.350 45.100 0.104 0.000 0.982 319 G HN -0.107 8.229 8.290 0.075 0.000 0.473 320 S N 2.104 117.847 115.700 0.072 0.000 2.558 320 S HA 0.099 nan 4.470 nan 0.000 0.293 320 S C -0.344 174.285 174.600 0.048 0.000 1.292 320 S CA 0.024 58.254 58.200 0.050 0.000 1.063 320 S CB -0.618 62.615 63.200 0.055 0.000 0.831 320 S HN 0.139 8.504 8.310 0.093 0.000 0.499 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 1.576 178.895 177.300 0.032 0.000 1.153 321 P CA 2.647 65.761 63.100 0.022 0.000 0.858 321 P CB 0.265 31.973 31.700 0.012 0.000 0.789 322 E N -1.951 118.275 120.200 0.044 0.000 2.110 322 E HA -0.364 nan 4.350 nan 0.000 0.193 322 E C 2.410 179.061 176.600 0.086 0.000 0.988 322 E CA 3.572 60.007 56.400 0.059 0.000 0.804 322 E CB -0.597 29.141 29.700 0.063 0.000 0.745 322 E HN -0.206 8.178 8.360 0.040 0.000 0.458 323 D N -0.152 120.318 120.400 0.117 0.000 2.123 323 D HA -0.150 nan 4.640 nan 0.000 0.200 323 D C 2.407 178.726 176.300 0.032 0.000 0.976 323 D CA 3.244 57.345 54.000 0.168 0.000 0.831 323 D CB -0.257 40.703 40.800 0.267 0.000 0.974 323 D HN -0.690 7.746 8.370 0.109 0.000 0.469 324 V N 0.384 120.302 119.914 0.007 0.000 2.358 324 V HA -0.374 nan 4.120 nan 0.000 0.246 324 V C 2.215 178.274 176.094 -0.057 0.000 1.047 324 V CA 4.615 66.882 62.300 -0.056 0.000 1.035 324 V CB -0.853 30.959 31.823 -0.017 0.000 0.658 324 V HN 0.163 8.378 8.190 0.042 0.000 0.452 325 T N 1.872 116.418 114.554 -0.013 0.000 2.684 325 T HA -0.421 nan 4.350 nan 0.000 0.267 325 T C 1.301 176.000 174.700 -0.003 0.000 1.036 325 T CA 5.179 67.277 62.100 -0.003 0.000 1.148 325 T CB -0.610 68.266 68.868 0.014 0.000 0.863 325 T HN 0.345 8.589 8.240 0.006 0.000 0.436 326 E N 1.769 121.977 120.200 0.013 0.000 2.097 326 E HA -0.371 nan 4.350 nan 0.000 0.196 326 E C 1.973 178.565 176.600 -0.013 0.000 1.000 326 E CA 3.093 59.518 56.400 0.042 0.000 0.804 326 E CB -0.126 29.653 29.700 0.132 0.000 0.740 326 E HN -0.535 7.842 8.360 0.027 0.000 0.454 327 L N -0.411 120.697 121.223 -0.192 0.000 2.093 327 L HA -0.244 nan 4.340 nan 0.000 0.208 327 L C 1.653 178.491 176.870 -0.053 0.000 1.085 327 L CA 2.896 57.545 54.840 -0.319 0.000 0.755 327 L CB -0.210 41.442 42.059 -0.679 0.000 0.904 327 L HN -0.601 7.489 8.230 -0.233 0.000 0.435 328 L N -1.611 119.610 121.223 -0.003 0.000 2.083 328 L HA -0.530 nan 4.340 nan 0.000 0.209 328 L C 2.165 179.084 176.870 0.082 0.000 1.083 328 L CA 3.452 58.335 54.840 0.072 0.000 0.752 328 L CB -0.734 41.332 42.059 0.011 0.000 0.899 328 L HN 0.075 8.196 8.230 -0.052 0.078 0.433 329 E N -0.187 120.040 120.200 0.046 0.000 2.077 329 E HA -0.365 nan 4.350 nan 0.000 0.193 329 E C 2.611 179.252 176.600 0.068 0.000 0.989 329 E CA 3.448 59.879 56.400 0.051 0.000 0.800 329 E CB -0.183 29.541 29.700 0.040 0.000 0.746 329 E HN 0.015 8.375 8.360 0.024 0.015 0.452 330 I N -0.213 120.385 120.570 0.047 0.000 2.252 330 I HA -0.501 nan 4.170 nan 0.000 0.245 330 I C 1.813 177.939 176.117 0.014 0.000 1.102 330 I CA 3.874 65.191 61.300 0.028 0.000 1.385 330 I CB -0.164 37.801 38.000 -0.060 0.000 1.064 330 I HN -0.698 7.426 8.210 0.026 0.102 0.414 331 Y N -1.023 119.249 120.300 -0.046 0.000 2.145 331 Y HA -0.553 nan 4.550 nan 0.000 0.286 331 Y C 3.002 178.921 175.900 0.031 0.000 1.145 331 Y CA 4.315 62.384 58.100 -0.053 0.000 1.148 331 Y CB -0.448 37.968 38.460 -0.074 0.000 0.981 331 Y HN -0.260 8.008 8.280 0.112 0.080 0.507 332 Q N -1.428 118.486 119.800 0.191 0.000 2.112 332 Q HA -0.464 nan 4.340 nan 0.000 0.206 332 Q C 2.167 178.239 176.000 0.120 0.000 0.987 332 Q CA 3.166 59.044 55.803 0.125 0.000 0.858 332 Q CB -0.278 28.508 28.738 0.081 0.000 0.905 332 Q HN -0.090 8.291 8.270 0.185 0.000 0.420 333 K N -0.175 120.308 120.400 0.138 0.000 2.103 333 K HA -0.276 nan 4.320 nan 0.000 0.207 333 K C 1.271 177.924 176.600 0.089 0.000 1.048 333 K CA 2.477 58.828 56.287 0.107 0.000 0.930 333 K CB 0.011 32.584 32.500 0.122 0.000 0.716 333 K HN -0.433 7.901 8.250 0.141 0.000 0.444 334 H N -1.891 117.182 119.070 0.004 0.000 2.660 334 H HA 0.063 nan 4.556 nan 0.000 0.310 334 H C -1.425 173.921 175.328 0.029 0.000 1.080 334 H CA -0.704 55.345 56.048 0.002 0.000 1.145 334 H CB -0.877 28.869 29.762 -0.026 0.000 1.432 334 H HN -0.542 7.834 8.280 0.386 0.136 0.542 335 A N 0.000 122.897 122.820 0.129 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.093 52.037 0.093 0.000 0.836 335 A CB 0.000 19.058 19.000 0.096 0.000 0.831 335 A HN 0.000 8.135 8.150 0.103 0.076 0.486