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 4fbp_1_C DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX 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 0.000 175.532 175.510 0.037 0.000 1.280 9 N CA 0.000 53.068 53.050 0.030 0.000 0.885 9 N CB 0.000 38.507 38.487 0.033 0.000 1.341 10 I N 2.813 123.408 120.570 0.043 0.000 2.385 10 I HA 0.305 nan 4.170 nan 0.000 0.294 10 I C -1.540 174.624 176.117 0.078 0.000 0.988 10 I CA -0.480 60.852 61.300 0.053 0.000 1.265 10 I CB 1.002 39.031 38.000 0.048 0.000 1.388 10 I HN 0.021 8.256 8.210 0.041 0.000 0.480 11 V N 6.363 126.338 119.914 0.102 0.000 2.495 11 V HA 0.315 nan 4.120 nan 0.000 0.298 11 V C -1.299 174.918 176.094 0.204 0.000 1.031 11 V CA -0.950 61.445 62.300 0.158 0.000 0.871 11 V CB 2.312 34.248 31.823 0.188 0.000 0.988 11 V HN 0.309 8.551 8.190 0.087 0.000 0.432 12 T N 2.272 116.956 114.554 0.216 0.000 2.950 12 T HA 0.645 nan 4.350 nan 0.000 0.288 12 T C 0.499 175.343 174.700 0.241 0.000 1.035 12 T CA -1.649 60.582 62.100 0.219 0.000 1.028 12 T CB 2.863 71.811 68.868 0.133 0.000 1.109 12 T HN 0.028 8.386 8.240 0.197 0.000 0.514 13 L N 1.631 122.915 121.223 0.101 0.000 1.990 13 L HA -0.320 nan 4.340 nan 0.000 0.213 13 L C 1.192 178.040 176.870 -0.036 0.000 1.072 13 L CA 4.544 59.227 54.840 -0.260 0.000 0.755 13 L CB -0.652 41.152 42.059 -0.424 0.000 0.889 13 L HN 0.611 8.937 8.230 0.160 0.000 0.432 14 T N -0.696 113.865 114.554 0.011 0.000 2.699 14 T HA -0.425 nan 4.350 nan 0.000 0.268 14 T C 2.185 176.917 174.700 0.053 0.000 1.036 14 T CA 4.520 66.633 62.100 0.021 0.000 1.147 14 T CB -0.679 68.203 68.868 0.024 0.000 0.862 14 T HN 0.153 8.406 8.240 0.022 0.000 0.446 15 R N 2.093 122.649 120.500 0.094 0.000 2.070 15 R HA -0.295 nan 4.340 nan 0.000 0.233 15 R C 1.432 177.804 176.300 0.120 0.000 1.137 15 R CA 2.655 58.814 56.100 0.097 0.000 0.945 15 R CB -0.468 29.903 30.300 0.117 0.000 0.845 15 R HN -0.596 7.738 8.270 0.108 0.000 0.430 16 F N -0.086 119.909 119.950 0.076 0.000 2.046 16 F HA -0.390 nan 4.527 nan 0.000 0.297 16 F C 1.776 177.604 175.800 0.048 0.000 1.123 16 F CA 4.089 62.154 58.000 0.107 0.000 1.199 16 F CB 0.081 39.242 39.000 0.268 0.000 0.972 16 F HN -0.162 8.358 8.300 0.367 0.000 0.474 17 V N -1.427 118.587 119.914 0.167 0.000 2.453 17 V HA -0.497 nan 4.120 nan 0.000 0.252 17 V C 2.147 178.193 176.094 -0.080 0.000 1.068 17 V CA 4.717 67.025 62.300 0.013 0.000 1.070 17 V CB -0.949 30.887 31.823 0.021 0.000 0.664 17 V HN 0.433 8.800 8.190 0.295 0.000 0.461 18 M N -1.128 118.439 119.600 -0.055 0.000 2.123 18 M HA -0.276 nan 4.480 nan 0.000 0.263 18 M C 2.227 178.475 176.300 -0.088 0.000 1.069 18 M CA 2.213 57.478 55.300 -0.057 0.000 1.133 18 M CB -1.431 31.152 32.600 -0.029 0.000 1.356 18 M HN -0.525 7.640 8.290 -0.017 0.116 0.415 19 E N 0.207 120.339 120.200 -0.113 0.000 2.058 19 E HA -0.408 nan 4.350 nan 0.000 0.194 19 E C 2.469 178.963 176.600 -0.176 0.000 0.997 19 E CA 3.754 60.076 56.400 -0.130 0.000 0.801 19 E CB -0.414 29.206 29.700 -0.134 0.000 0.746 19 E HN 0.084 8.389 8.360 -0.092 0.000 0.450 20 Q N -2.105 117.520 119.800 -0.291 0.000 2.084 20 Q HA -0.270 nan 4.340 nan 0.000 0.202 20 Q C 2.897 178.815 176.000 -0.137 0.000 0.978 20 Q CA 2.766 58.408 55.803 -0.267 0.000 0.844 20 Q CB -0.377 28.121 28.738 -0.399 0.000 0.898 20 Q HN 0.165 8.205 8.270 -0.383 0.000 0.426 21 G N -1.418 107.317 108.800 -0.108 0.000 2.422 21 G HA2 -0.354 nan 3.960 nan 0.000 0.218 21 G HA3 -0.354 nan 3.960 nan 0.000 0.218 21 G C 1.171 176.044 174.900 -0.046 0.000 1.146 21 G CA 1.605 46.669 45.100 -0.061 0.000 0.769 21 G HN -0.155 7.986 8.290 -0.125 0.074 0.547 22 R N 1.529 121.996 120.500 -0.054 0.000 2.070 22 R HA -0.356 nan 4.340 nan 0.000 0.233 22 R C 2.900 179.179 176.300 -0.035 0.000 1.137 22 R CA 3.592 59.669 56.100 -0.039 0.000 0.945 22 R CB -0.190 30.086 30.300 -0.040 0.000 0.845 22 R HN -0.004 8.142 8.270 -0.070 0.081 0.430 23 K N -0.507 119.864 120.400 -0.048 0.000 2.103 23 K HA -0.308 nan 4.320 nan 0.000 0.207 23 K C 1.915 178.501 176.600 -0.024 0.000 1.048 23 K CA 2.822 59.087 56.287 -0.038 0.000 0.930 23 K CB -0.138 32.331 32.500 -0.052 0.000 0.716 23 K HN -0.088 8.122 8.250 -0.067 0.000 0.444 24 A N -4.269 118.537 122.820 -0.024 0.000 2.259 24 A HA 0.001 nan 4.320 nan 0.000 0.208 24 A C -0.382 177.204 177.584 0.004 0.000 1.201 24 A CA -0.604 51.430 52.037 -0.005 0.000 0.824 24 A CB -0.475 18.525 19.000 -0.001 0.000 0.838 24 A HN -0.590 7.538 8.150 -0.038 0.000 0.485 25 R N -2.959 117.540 120.500 -0.002 0.000 3.405 25 R HA -0.398 nan 4.340 nan 0.000 0.258 25 R C 0.103 176.411 176.300 0.012 0.000 1.030 25 R CA 0.455 56.557 56.100 0.003 0.000 0.691 25 R CB -2.484 27.819 30.300 0.005 0.000 1.093 25 R HN -0.305 7.771 8.270 -0.010 0.189 0.448 26 G N -2.488 106.320 108.800 0.013 0.000 2.476 26 G HA2 0.159 nan 3.960 nan 0.000 0.269 26 G HA3 0.159 nan 3.960 nan 0.000 0.269 26 G C 0.860 175.775 174.900 0.024 0.000 1.195 26 G CA -0.294 44.824 45.100 0.030 0.000 0.843 26 G HN -0.612 7.675 8.290 0.003 0.005 0.545 27 T N -1.801 112.775 114.554 0.036 0.000 3.496 27 T HA 0.028 nan 4.350 nan 0.000 0.253 27 T C 1.782 176.497 174.700 0.025 0.000 1.134 27 T CA -0.438 61.678 62.100 0.028 0.000 0.993 27 T CB -0.988 67.900 68.868 0.033 0.000 1.018 27 T HN 0.412 8.682 8.240 0.050 0.000 0.571 28 G N 1.950 110.761 108.800 0.019 0.000 2.396 28 G HA2 -0.458 nan 3.960 nan 0.000 0.242 28 G HA3 -0.458 nan 3.960 nan 0.000 0.242 28 G C 0.355 175.266 174.900 0.018 0.000 1.069 28 G CA 1.446 46.551 45.100 0.008 0.000 0.633 28 G HN -0.445 7.756 8.290 0.016 0.099 0.517 29 E N 1.335 121.569 120.200 0.057 0.000 2.147 29 E HA -0.446 nan 4.350 nan 0.000 0.199 29 E C 1.181 177.805 176.600 0.041 0.000 1.005 29 E CA 3.028 59.485 56.400 0.095 0.000 0.810 29 E CB -0.230 29.583 29.700 0.189 0.000 0.736 29 E HN -0.060 8.254 8.360 0.063 0.084 0.460 30 M N -2.588 117.004 119.600 -0.014 0.000 2.288 30 M HA -0.112 nan 4.480 nan 0.000 0.266 30 M C 1.536 177.739 176.300 -0.161 0.000 1.072 30 M CA 3.289 58.459 55.300 -0.216 0.000 1.132 30 M CB -0.251 32.206 32.600 -0.237 0.000 1.386 30 M HN 0.022 8.319 8.290 0.043 0.019 0.432 31 T N 3.505 118.007 114.554 -0.086 0.000 2.821 31 T HA -0.332 nan 4.350 nan 0.000 0.267 31 T C 2.154 176.809 174.700 -0.075 0.000 1.046 31 T CA 4.801 66.855 62.100 -0.077 0.000 1.139 31 T CB -0.866 67.972 68.868 -0.051 0.000 0.871 31 T HN -0.348 7.763 8.240 -0.053 0.097 0.454 32 Q N 1.624 121.393 119.800 -0.052 0.000 2.061 32 Q HA -0.297 nan 4.340 nan 0.000 0.204 32 Q C 2.234 178.193 176.000 -0.068 0.000 0.984 32 Q CA 3.106 58.887 55.803 -0.037 0.000 0.846 32 Q CB -0.627 28.114 28.738 0.006 0.000 0.902 32 Q HN 0.105 8.352 8.270 -0.037 0.000 0.421 33 L N 0.285 121.447 121.223 -0.102 0.000 2.046 33 L HA -0.283 nan 4.340 nan 0.000 0.208 33 L C 1.978 178.728 176.870 -0.201 0.000 1.077 33 L CA 2.922 57.670 54.840 -0.154 0.000 0.747 33 L CB -0.430 41.493 42.059 -0.227 0.000 0.896 33 L HN -0.294 7.806 8.230 -0.099 0.070 0.432 34 L N -2.121 118.981 121.223 -0.201 0.000 2.056 34 L HA -0.549 nan 4.340 nan 0.000 0.207 34 L C 1.922 178.672 176.870 -0.200 0.000 1.078 34 L CA 3.583 58.289 54.840 -0.224 0.000 0.749 34 L CB -0.750 41.205 42.059 -0.173 0.000 0.901 34 L HN 0.316 8.436 8.230 -0.184 0.000 0.433 35 N N 0.395 119.013 118.700 -0.138 0.000 2.036 35 N HA -0.480 nan 4.740 nan 0.000 0.195 35 N C 2.405 177.851 175.510 -0.107 0.000 1.037 35 N CA 3.675 56.663 53.050 -0.103 0.000 0.855 35 N CB -0.156 38.292 38.487 -0.065 0.000 1.033 35 N HN 0.265 8.572 8.380 -0.121 0.000 0.423 36 S N 0.796 116.429 115.700 -0.112 0.000 2.370 36 S HA -0.315 nan 4.470 nan 0.000 0.226 36 S C 1.770 176.274 174.600 -0.160 0.000 1.033 36 S CA 3.979 62.111 58.200 -0.113 0.000 1.011 36 S CB -0.114 63.022 63.200 -0.106 0.000 0.852 36 S HN 0.139 8.383 8.310 -0.109 0.000 0.457 37 L N 1.269 122.349 121.223 -0.238 0.000 2.042 37 L HA -0.291 nan 4.340 nan 0.000 0.210 37 L C 1.400 178.119 176.870 -0.251 0.000 1.076 37 L CA 2.548 57.187 54.840 -0.335 0.000 0.749 37 L CB -0.981 40.761 42.059 -0.529 0.000 0.893 37 L HN -0.208 7.802 8.230 -0.242 0.075 0.432 38 C N -0.877 118.297 119.300 -0.209 0.000 2.413 38 C HA -0.463 nan 4.460 nan 0.000 0.277 38 C C 1.721 176.722 174.990 0.017 0.000 1.228 38 C CA 4.353 63.303 59.018 -0.114 0.000 1.731 38 C CB -1.917 25.764 27.740 -0.098 0.000 2.042 38 C HN 0.311 8.320 8.230 -0.218 0.091 0.468 39 T N 1.549 116.091 114.554 -0.020 0.000 2.803 39 T HA -0.383 nan 4.350 nan 0.000 0.269 39 T C 1.875 176.570 174.700 -0.009 0.000 1.052 39 T CA 5.113 67.212 62.100 -0.002 0.000 1.136 39 T CB -0.561 68.292 68.868 -0.025 0.000 0.864 39 T HN -0.058 8.149 8.240 -0.054 0.000 0.467 40 A N 1.018 123.810 122.820 -0.046 0.000 1.897 40 A HA -0.120 nan 4.320 nan 0.000 0.215 40 A C 1.625 179.216 177.584 0.012 0.000 1.181 40 A CA 3.184 55.191 52.037 -0.050 0.000 0.620 40 A CB -0.745 18.184 19.000 -0.119 0.000 0.821 40 A HN -0.277 7.699 8.150 -0.082 0.125 0.443 41 V N -0.278 119.673 119.914 0.061 0.000 2.343 41 V HA -0.536 nan 4.120 nan 0.000 0.247 41 V C 2.081 178.307 176.094 0.221 0.000 1.051 41 V CA 4.812 67.234 62.300 0.203 0.000 1.036 41 V CB -1.099 30.859 31.823 0.224 0.000 0.654 41 V HN 0.024 8.220 8.190 0.010 0.000 0.451 42 K N -1.136 119.379 120.400 0.192 0.000 2.097 42 K HA -0.392 nan 4.320 nan 0.000 0.206 42 K C 2.085 178.685 176.600 -0.000 0.000 1.049 42 K CA 3.801 60.139 56.287 0.084 0.000 0.933 42 K CB -0.362 32.162 32.500 0.040 0.000 0.717 42 K HN -0.192 8.181 8.250 0.205 0.000 0.442 43 A N -0.573 122.244 122.820 -0.006 0.000 1.930 43 A HA -0.181 nan 4.320 nan 0.000 0.217 43 A C 2.337 179.875 177.584 -0.075 0.000 1.175 43 A CA 2.856 54.869 52.037 -0.039 0.000 0.627 43 A CB -0.761 18.219 19.000 -0.033 0.000 0.815 43 A HN -0.490 7.591 8.150 0.014 0.077 0.443 44 I N -1.519 118.998 120.570 -0.089 0.000 2.193 44 I HA -0.592 nan 4.170 nan 0.000 0.240 44 I C 1.582 177.454 176.117 -0.409 0.000 1.084 44 I CA 4.126 65.313 61.300 -0.189 0.000 1.365 44 I CB -0.085 37.851 38.000 -0.106 0.000 1.064 44 I HN 0.102 8.210 8.210 -0.032 0.083 0.410 45 S N -0.424 114.981 115.700 -0.490 0.000 2.372 45 S HA -0.515 nan 4.470 nan 0.000 0.227 45 S C 2.231 176.682 174.600 -0.248 0.000 1.044 45 S CA 4.228 62.126 58.200 -0.504 0.000 1.050 45 S CB -0.128 63.016 63.200 -0.093 0.000 0.901 45 S HN 0.288 8.432 8.310 -0.278 0.000 0.447 46 T N 2.441 116.908 114.554 -0.146 0.000 2.788 46 T HA -0.229 nan 4.350 nan 0.000 0.268 46 T C 1.209 175.856 174.700 -0.087 0.000 1.044 46 T CA 4.546 66.590 62.100 -0.094 0.000 1.139 46 T CB -0.509 68.319 68.868 -0.067 0.000 0.867 46 T HN -0.301 7.863 8.240 -0.127 0.000 0.454 47 A N 0.891 123.646 122.820 -0.107 0.000 1.929 47 A HA -0.074 nan 4.320 nan 0.000 0.216 47 A C 1.873 179.409 177.584 -0.080 0.000 1.176 47 A CA 3.012 55.003 52.037 -0.078 0.000 0.628 47 A CB -0.792 18.163 19.000 -0.074 0.000 0.816 47 A HN -0.456 7.493 8.150 -0.137 0.118 0.444 48 V N -0.569 119.257 119.914 -0.146 0.000 2.343 48 V HA -0.364 nan 4.120 nan 0.000 0.247 48 V C 2.348 178.403 176.094 -0.064 0.000 1.051 48 V CA 3.659 65.882 62.300 -0.127 0.000 1.036 48 V CB -0.423 31.226 31.823 -0.290 0.000 0.654 48 V HN 0.376 8.435 8.190 -0.219 0.000 0.451 49 R N -2.278 118.181 120.500 -0.068 0.000 2.339 49 R HA -0.120 nan 4.340 nan 0.000 0.199 49 R C -0.757 175.535 176.300 -0.013 0.000 1.018 49 R CA -0.144 55.939 56.100 -0.027 0.000 1.036 49 R CB 0.005 30.289 30.300 -0.027 0.000 0.899 49 R HN -0.365 7.840 8.270 -0.108 0.000 0.473 50 K N -5.004 115.389 120.400 -0.013 0.000 3.218 50 K HA -0.300 nan 4.320 nan 0.000 0.276 50 K C -1.168 175.444 176.600 0.020 0.000 1.173 50 K CA 0.243 56.537 56.287 0.011 0.000 0.812 50 K CB -2.206 30.307 32.500 0.022 0.000 1.275 50 K HN -0.734 7.309 8.250 -0.031 0.189 0.504 51 A N -1.383 121.441 122.820 0.007 0.000 2.524 51 A HA 0.005 nan 4.320 nan 0.000 0.250 51 A C 1.008 178.616 177.584 0.039 0.000 1.078 51 A CA 1.800 53.846 52.037 0.015 0.000 0.761 51 A CB -0.557 18.441 19.000 -0.003 0.000 1.012 51 A HN -0.475 7.669 8.150 -0.010 0.000 0.500 52 G N 2.878 111.723 108.800 0.075 0.000 2.176 52 G HA2 -0.393 nan 3.960 nan 0.000 0.253 52 G HA3 -0.393 nan 3.960 nan 0.000 0.253 52 G C 1.008 176.008 174.900 0.167 0.000 0.979 52 G CA -0.008 45.173 45.100 0.136 0.000 0.641 52 G HN 0.411 8.744 8.290 0.071 0.000 0.530 53 I N -1.396 119.256 120.570 0.137 0.000 2.335 53 I HA -0.406 nan 4.170 nan 0.000 0.251 53 I C 0.754 177.025 176.117 0.257 0.000 1.129 53 I CA 2.920 64.338 61.300 0.197 0.000 1.402 53 I CB -1.039 37.104 38.000 0.238 0.000 1.069 53 I HN -0.605 7.622 8.210 0.102 0.044 0.424 54 A N 0.271 123.193 122.820 0.169 0.000 2.009 54 A HA -0.446 nan 4.320 nan 0.000 0.222 54 A C 2.032 179.611 177.584 -0.007 0.000 1.175 54 A CA 2.941 55.034 52.037 0.093 0.000 0.651 54 A CB -1.097 17.890 19.000 -0.022 0.000 0.815 54 A HN 0.250 8.464 8.150 0.127 0.012 0.459 55 H N -2.028 117.081 119.070 0.065 0.000 2.389 55 H HA -0.205 nan 4.556 nan 0.000 0.299 55 H C 2.820 178.131 175.328 -0.029 0.000 1.081 55 H CA 3.883 59.941 56.048 0.017 0.000 1.345 55 H CB -0.066 29.699 29.762 0.004 0.000 1.393 55 H HN -0.578 7.771 8.280 0.186 0.043 0.520 56 L N -0.315 120.929 121.223 0.036 0.000 2.083 56 L HA -0.311 nan 4.340 nan 0.000 0.209 56 L C 0.776 177.384 176.870 -0.437 0.000 1.083 56 L CA 2.749 57.478 54.840 -0.185 0.000 0.752 56 L CB -0.375 41.557 42.059 -0.212 0.000 0.899 56 L HN -0.025 8.151 8.230 0.116 0.124 0.433 57 Y N -3.285 117.011 120.300 -0.006 0.000 2.596 57 Y HA 0.038 nan 4.550 nan 0.000 0.316 57 Y C -0.194 175.685 175.900 -0.035 0.000 1.156 57 Y CA -0.639 57.449 58.100 -0.019 0.000 1.300 57 Y CB -1.023 37.424 38.460 -0.022 0.000 1.130 57 Y HN -0.622 7.579 8.280 0.072 0.122 0.518 58 G N -0.119 108.660 108.800 -0.034 0.000 2.295 58 G HA2 -0.461 nan 3.960 nan 0.000 0.287 58 G HA3 -0.461 nan 3.960 nan 0.000 0.287 58 G C 0.318 175.193 174.900 -0.041 0.000 1.055 58 G CA 0.382 45.464 45.100 -0.031 0.000 0.922 58 G HN -0.341 7.717 8.290 -0.077 0.185 0.503 59 I N -1.686 118.822 120.570 -0.103 0.000 2.676 59 I HA -0.164 nan 4.170 nan 0.000 0.259 59 I C -0.752 175.301 176.117 -0.107 0.000 1.194 59 I CA 1.778 63.001 61.300 -0.129 0.000 1.473 59 I CB 0.205 38.064 38.000 -0.234 0.000 1.096 59 I HN -0.665 7.462 8.210 -0.137 0.000 0.443 60 A N -0.902 121.866 122.820 -0.087 0.000 3.234 60 A HA 0.226 nan 4.320 nan 0.000 0.247 60 A C -0.913 176.681 177.584 0.016 0.000 0.938 60 A CA -0.335 51.693 52.037 -0.016 0.000 1.039 60 A CB 0.002 19.021 19.000 0.032 0.000 1.197 60 A HN -0.037 8.025 8.150 -0.096 0.030 0.498 61 G N -0.959 107.842 108.800 0.002 0.000 2.339 61 G HA2 -0.157 nan 3.960 nan 0.000 0.275 61 G HA3 -0.157 nan 3.960 nan 0.000 0.275 61 G C -1.819 173.079 174.900 -0.002 0.000 1.323 61 G CA -0.247 44.857 45.100 0.007 0.000 0.927 61 G HN -0.236 8.048 8.290 -0.011 0.000 0.486 73 L N 3.041 124.275 121.223 0.018 0.000 2.046 73 L HA -0.257 nan 4.340 nan 0.000 0.208 73 L C 0.330 177.213 176.870 0.021 0.000 1.077 73 L CA 2.323 57.172 54.840 0.014 0.000 0.747 73 L CB -0.290 41.777 42.059 0.014 0.000 0.896 73 L HN 0.246 8.490 8.230 0.022 0.000 0.432 74 D N -2.086 118.332 120.400 0.031 0.000 2.182 74 D HA -0.292 nan 4.640 nan 0.000 0.201 74 D C 2.289 178.612 176.300 0.039 0.000 0.986 74 D CA 3.164 57.189 54.000 0.041 0.000 0.847 74 D CB -1.509 39.314 40.800 0.038 0.000 0.942 74 D HN 0.150 8.539 8.370 0.031 0.000 0.467 75 V N 0.752 120.682 119.914 0.027 0.000 2.270 75 V HA -0.267 nan 4.120 nan 0.000 0.245 75 V C 1.933 178.042 176.094 0.026 0.000 1.043 75 V CA 3.309 65.623 62.300 0.024 0.000 1.014 75 V CB -0.592 31.240 31.823 0.015 0.000 0.645 75 V HN -0.456 7.733 8.190 0.022 0.014 0.447 76 L N -1.538 119.695 121.223 0.017 0.000 2.043 76 L HA -0.444 nan 4.340 nan 0.000 0.212 76 L C 1.684 178.564 176.870 0.016 0.000 1.075 76 L CA 3.655 58.501 54.840 0.009 0.000 0.752 76 L CB -0.465 41.594 42.059 -0.001 0.000 0.891 76 L HN -0.561 7.678 8.230 0.014 0.000 0.432 77 S N -0.977 114.741 115.700 0.030 0.000 2.383 77 S HA -0.373 nan 4.470 nan 0.000 0.227 77 S C 2.442 177.091 174.600 0.083 0.000 1.026 77 S CA 3.982 62.211 58.200 0.048 0.000 0.981 77 S CB -1.006 62.238 63.200 0.072 0.000 0.818 77 S HN 0.493 8.632 8.310 0.032 0.191 0.472 78 N N 2.064 120.828 118.700 0.107 0.000 2.106 78 N HA -0.238 nan 4.740 nan 0.000 0.188 78 N C 1.799 177.384 175.510 0.126 0.000 1.029 78 N CA 3.066 56.222 53.050 0.178 0.000 0.848 78 N CB -0.113 38.447 38.487 0.121 0.000 1.007 78 N HN -0.307 8.004 8.380 0.079 0.116 0.423 79 D N 0.765 121.202 120.400 0.062 0.000 2.104 79 D HA -0.313 nan 4.640 nan 0.000 0.194 79 D C 2.616 178.914 176.300 -0.003 0.000 0.994 79 D CA 3.475 57.492 54.000 0.028 0.000 0.830 79 D CB -0.337 40.471 40.800 0.013 0.000 0.959 79 D HN -0.104 8.299 8.370 0.055 0.000 0.452 80 L N -0.832 120.384 121.223 -0.012 0.000 1.990 80 L HA -0.444 nan 4.340 nan 0.000 0.213 80 L C 2.098 178.916 176.870 -0.086 0.000 1.072 80 L CA 3.448 58.264 54.840 -0.041 0.000 0.755 80 L CB -0.193 41.844 42.059 -0.036 0.000 0.889 80 L HN 0.114 8.345 8.230 0.001 0.000 0.432 81 V N -0.917 118.923 119.914 -0.123 0.000 2.343 81 V HA -0.469 nan 4.120 nan 0.000 0.247 81 V C 2.224 178.128 176.094 -0.317 0.000 1.051 81 V CA 4.272 66.389 62.300 -0.305 0.000 1.036 81 V CB -0.730 30.763 31.823 -0.549 0.000 0.654 81 V HN -0.391 7.761 8.190 -0.062 0.000 0.451 82 I N -0.628 119.844 120.570 -0.163 0.000 2.179 82 I HA -0.662 nan 4.170 nan 0.000 0.242 82 I C 1.720 177.788 176.117 -0.082 0.000 1.088 82 I CA 4.548 65.806 61.300 -0.071 0.000 1.357 82 I CB -0.410 37.624 38.000 0.057 0.000 1.051 82 I HN 0.243 8.411 8.210 -0.070 0.000 0.409 83 N N -0.052 118.605 118.700 -0.072 0.000 2.250 83 N HA -0.174 nan 4.740 nan 0.000 0.181 83 N C 2.497 177.959 175.510 -0.080 0.000 1.017 83 N CA 3.691 56.701 53.050 -0.067 0.000 0.866 83 N CB 0.162 38.621 38.487 -0.047 0.000 0.985 83 N HN -0.430 7.911 8.380 -0.065 0.000 0.429 84 V N 1.427 121.286 119.914 -0.092 0.000 2.358 84 V HA -0.331 nan 4.120 nan 0.000 0.246 84 V C 1.916 177.947 176.094 -0.105 0.000 1.047 84 V CA 4.389 66.635 62.300 -0.090 0.000 1.035 84 V CB -0.714 31.049 31.823 -0.101 0.000 0.658 84 V HN -0.005 8.125 8.190 -0.100 0.000 0.452 85 L N -2.422 118.715 121.223 -0.143 0.000 2.056 85 L HA -0.408 nan 4.340 nan 0.000 0.207 85 L C 2.645 179.449 176.870 -0.110 0.000 1.078 85 L CA 3.012 57.768 54.840 -0.139 0.000 0.749 85 L CB -0.702 41.246 42.059 -0.186 0.000 0.901 85 L HN -0.328 7.800 8.230 -0.169 0.000 0.433 86 K N -0.016 120.314 120.400 -0.117 0.000 2.074 86 K HA -0.392 nan 4.320 nan 0.000 0.209 86 K C 2.518 178.973 176.600 -0.241 0.000 1.048 86 K CA 3.584 59.775 56.287 -0.159 0.000 0.926 86 K CB -0.287 32.127 32.500 -0.144 0.000 0.713 86 K HN 0.328 8.512 8.250 -0.109 0.000 0.444 87 S N -0.682 114.923 115.700 -0.159 0.000 2.500 87 S HA -0.171 nan 4.470 nan 0.000 0.239 87 S C 0.793 175.445 174.600 0.086 0.000 0.989 87 S CA 2.706 60.857 58.200 -0.082 0.000 0.951 87 S CB -0.382 62.817 63.200 -0.003 0.000 0.759 87 S HN -0.330 7.831 8.310 -0.116 0.080 0.523 88 S N 1.415 117.139 115.700 0.041 0.000 2.453 88 S HA -0.131 nan 4.470 nan 0.000 0.231 88 S C 0.106 174.889 174.600 0.305 0.000 1.005 88 S CA 1.012 59.291 58.200 0.130 0.000 0.949 88 S CB 0.357 63.573 63.200 0.027 0.000 0.774 88 S HN -0.662 7.483 8.310 -0.035 0.144 0.510 89 F N -1.164 118.785 119.950 -0.001 0.000 3.071 89 F HA -0.369 nan 4.527 nan 0.000 0.295 89 F C -0.929 174.893 175.800 0.036 0.000 0.919 89 F CA 1.016 59.024 58.000 0.013 0.000 1.050 89 F CB -2.421 36.584 39.000 0.008 0.000 1.040 89 F HN -0.496 7.711 8.300 -0.069 0.052 0.692 90 A N -5.112 117.795 122.820 0.145 0.000 2.600 90 A HA 0.258 nan 4.320 nan 0.000 0.252 90 A C -1.614 176.090 177.584 0.199 0.000 1.200 90 A CA -0.079 52.070 52.037 0.188 0.000 0.981 90 A CB 2.383 21.473 19.000 0.149 0.000 1.207 90 A HN -0.195 7.997 8.150 0.071 0.000 0.577 91 T N -5.243 109.372 114.554 0.102 0.000 2.916 91 T HA 0.716 nan 4.350 nan 0.000 0.292 91 T C -0.001 174.730 174.700 0.052 0.000 1.055 91 T CA -1.915 60.245 62.100 0.100 0.000 1.009 91 T CB 3.038 71.944 68.868 0.063 0.000 1.118 91 T HN -0.537 7.732 8.240 0.049 0.000 0.497 92 C N -2.277 117.056 119.300 0.056 0.000 3.685 92 C HA 0.562 nan 4.460 nan 0.000 0.513 92 C C -0.970 174.042 174.990 0.036 0.000 1.448 92 C CA -0.122 58.913 59.018 0.029 0.000 2.275 92 C CB 1.858 29.607 27.740 0.015 0.000 3.373 92 C HN 0.748 9.027 8.230 0.083 0.000 0.627 93 V N 1.389 121.341 119.914 0.064 0.000 2.638 93 V HA 0.680 nan 4.120 nan 0.000 0.306 93 V C -2.421 173.742 176.094 0.115 0.000 1.052 93 V CA -0.449 61.894 62.300 0.071 0.000 0.885 93 V CB 2.522 34.382 31.823 0.061 0.000 0.999 93 V HN -0.833 7.408 8.190 0.084 0.000 0.424 94 L N 5.584 126.881 121.223 0.123 0.000 2.362 94 L HA 0.825 nan 4.340 nan 0.000 0.275 94 L C -1.697 175.254 176.870 0.135 0.000 0.998 94 L CA -1.024 53.940 54.840 0.207 0.000 0.820 94 L CB 2.910 45.131 42.059 0.270 0.000 1.270 94 L HN 0.465 8.750 8.230 0.091 0.000 0.415 95 V N 4.811 124.784 119.914 0.099 0.000 2.448 95 V HA 0.440 nan 4.120 nan 0.000 0.295 95 V C -1.351 174.520 176.094 -0.371 0.000 1.025 95 V CA -0.748 61.527 62.300 -0.042 0.000 0.859 95 V CB 2.766 34.624 31.823 0.058 0.000 0.988 95 V HN 0.873 9.175 8.190 0.186 0.000 0.431 96 T N 8.180 122.454 114.554 -0.467 0.000 2.888 96 T HA 0.479 nan 4.350 nan 0.000 0.284 96 T C 0.439 174.705 174.700 -0.724 0.000 1.017 96 T CA -1.199 60.369 62.100 -0.887 0.000 1.022 96 T CB 1.873 70.393 68.868 -0.581 0.000 1.013 96 T HN 0.206 8.314 8.240 -0.221 0.000 0.465 97 E N 5.778 125.346 120.200 -1.054 0.000 2.021 97 E HA -0.385 nan 4.350 nan 0.000 0.200 97 E C -0.116 176.249 176.600 -0.392 0.000 1.015 97 E CA 2.988 58.883 56.400 -0.841 0.000 0.824 97 E CB -0.020 29.369 29.700 -0.518 0.000 0.762 97 E HN 0.079 7.724 8.360 -1.192 0.000 0.454 98 E N -5.422 114.609 120.200 -0.283 0.000 2.472 98 E HA -0.088 nan 4.350 nan 0.000 0.200 98 E C -0.832 175.711 176.600 -0.095 0.000 1.046 98 E CA 0.949 57.261 56.400 -0.145 0.000 0.871 98 E CB -0.035 29.615 29.700 -0.084 0.000 0.806 98 E HN 0.077 8.243 8.360 -0.323 0.000 0.533 99 D N -0.157 120.193 120.400 -0.084 0.000 2.391 99 D HA 0.191 nan 4.640 nan 0.000 0.245 99 D C -0.255 176.125 176.300 0.134 0.000 1.069 99 D CA -0.584 53.418 54.000 0.004 0.000 0.831 99 D CB 2.408 43.205 40.800 -0.005 0.000 1.204 99 D HN -0.850 7.253 8.370 -0.137 0.185 0.503 100 K N 3.611 124.080 120.400 0.115 0.000 2.032 100 K HA -0.347 nan 4.320 nan 0.000 0.209 100 K C -1.233 175.464 176.600 0.162 0.000 1.048 100 K CA 2.517 58.916 56.287 0.187 0.000 0.927 100 K CB 0.217 32.771 32.500 0.090 0.000 0.712 100 K HN 0.539 8.823 8.250 0.057 0.000 0.441 101 N N -3.615 115.125 118.700 0.065 0.000 2.459 101 N HA 0.160 nan 4.740 nan 0.000 0.288 101 N C -1.137 174.368 175.510 -0.010 0.000 1.186 101 N CA -0.799 52.255 53.050 0.006 0.000 0.917 101 N CB 2.626 41.117 38.487 0.007 0.000 1.219 101 N HN -0.771 7.643 8.380 0.057 0.000 0.525 102 A N 0.073 122.873 122.820 -0.033 0.000 2.425 102 A HA 0.086 nan 4.320 nan 0.000 0.249 102 A C -0.229 177.358 177.584 0.006 0.000 1.084 102 A CA 0.049 52.075 52.037 -0.017 0.000 0.781 102 A CB 0.881 19.870 19.000 -0.019 0.000 1.019 102 A HN 0.344 8.824 8.150 -0.045 -0.357 0.490 103 I N 2.502 123.086 120.570 0.024 0.000 2.325 103 I HA 0.042 nan 4.170 nan 0.000 0.291 103 I C -1.034 175.100 176.117 0.029 0.000 1.019 103 I CA -0.056 61.263 61.300 0.031 0.000 1.302 103 I CB 0.951 38.984 38.000 0.055 0.000 1.401 103 I HN 0.321 8.551 8.210 0.033 0.000 0.485 104 I N 7.809 128.388 120.570 0.015 0.000 2.304 104 I HA 0.153 nan 4.170 nan 0.000 0.291 104 I C -0.231 175.887 176.117 0.001 0.000 1.018 104 I CA -2.264 59.042 61.300 0.009 0.000 1.260 104 I CB -1.057 36.944 38.000 0.003 0.000 1.390 104 I HN 0.153 8.370 8.210 0.011 0.000 0.475 105 V N 9.293 129.206 119.914 -0.002 0.000 2.843 105 V HA -0.137 nan 4.120 nan 0.000 0.305 105 V C 0.252 176.327 176.094 -0.032 0.000 1.065 105 V CA 0.283 62.568 62.300 -0.025 0.000 1.116 105 V CB 0.394 32.196 31.823 -0.036 0.000 0.968 105 V HN 0.419 8.496 8.190 0.006 0.117 0.487 106 E N 6.195 126.367 120.200 -0.048 0.000 2.502 106 E HA -0.105 nan 4.350 nan 0.000 0.261 106 E C -0.717 175.860 176.600 -0.039 0.000 0.974 106 E CA 0.116 56.490 56.400 -0.043 0.000 0.936 106 E CB -0.741 28.924 29.700 -0.058 0.000 0.926 106 E HN 0.349 8.675 8.360 -0.057 0.000 0.459 107 P HA -0.284 nan 4.420 nan 0.000 0.217 107 P C 1.290 178.594 177.300 0.007 0.000 1.151 107 P CA 2.806 65.904 63.100 -0.004 0.000 0.849 107 P CB -0.028 31.674 31.700 0.003 0.000 0.787 108 E N -2.625 117.578 120.200 0.005 0.000 2.204 108 E HA -0.184 nan 4.350 nan 0.000 0.195 108 E C 1.051 177.670 176.600 0.032 0.000 0.990 108 E CA 2.246 58.672 56.400 0.044 0.000 0.821 108 E CB -0.811 28.919 29.700 0.050 0.000 0.750 108 E HN 0.630 8.983 8.360 -0.005 0.004 0.477 109 K N -2.616 117.705 120.400 -0.133 0.000 2.440 109 K HA 0.117 nan 4.320 nan 0.000 0.206 109 K C -0.854 175.642 176.600 -0.173 0.000 1.025 109 K CA -0.935 55.110 56.287 -0.404 0.000 1.135 109 K CB 0.509 32.650 32.500 -0.599 0.000 0.856 109 K HN -0.394 7.636 8.250 -0.107 0.156 0.502 110 R N -0.597 119.888 120.500 -0.026 0.000 2.340 110 R HA -0.063 nan 4.340 nan 0.000 0.300 110 R C -0.270 176.064 176.300 0.057 0.000 1.069 110 R CA 0.543 56.648 56.100 0.008 0.000 0.984 110 R CB 0.792 31.098 30.300 0.010 0.000 1.003 110 R HN -0.747 7.456 8.270 0.008 0.072 0.459 111 G N 2.868 111.702 108.800 0.056 0.000 3.015 111 G HA2 0.469 nan 3.960 nan 0.000 0.281 111 G HA3 0.469 nan 3.960 nan 0.000 0.281 111 G C -1.616 173.294 174.900 0.018 0.000 1.386 111 G CA -0.866 44.279 45.100 0.076 0.000 0.959 111 G HN -0.209 7.992 8.290 0.039 0.113 0.522 112 K N -2.561 117.797 120.400 -0.071 0.000 2.437 112 K HA 0.126 nan 4.320 nan 0.000 0.198 112 K C -1.033 175.352 176.600 -0.358 0.000 1.024 112 K CA 0.518 56.666 56.287 -0.233 0.000 1.148 112 K CB 0.629 32.926 32.500 -0.339 0.000 0.860 112 K HN 0.368 8.979 8.250 -0.037 -0.383 0.515 113 Y N -1.314 119.010 120.300 0.039 0.000 2.457 113 Y HA 0.518 nan 4.550 nan 0.000 0.333 113 Y C -1.470 174.470 175.900 0.068 0.000 1.119 113 Y CA -0.701 57.431 58.100 0.053 0.000 1.143 113 Y CB 2.756 41.238 38.460 0.037 0.000 1.230 113 Y HN -0.440 7.879 8.280 0.154 0.054 0.469 114 V N 1.618 121.696 119.914 0.273 0.000 2.417 114 V HA 0.589 nan 4.120 nan 0.000 0.291 114 V C -1.635 174.614 176.094 0.258 0.000 1.024 114 V CA -0.745 61.694 62.300 0.233 0.000 0.861 114 V CB 1.289 33.251 31.823 0.232 0.000 0.985 114 V HN 0.851 9.145 8.190 0.345 0.103 0.436 115 V N 7.067 127.118 119.914 0.227 0.000 2.487 115 V HA 0.688 nan 4.120 nan 0.000 0.298 115 V C -1.656 174.631 176.094 0.323 0.000 1.028 115 V CA -1.548 60.894 62.300 0.237 0.000 0.860 115 V CB 2.783 34.710 31.823 0.173 0.000 0.991 115 V HN 0.929 9.246 8.190 0.211 0.000 0.427 116 C N 6.977 126.465 119.300 0.313 0.000 2.379 116 C HA 1.043 nan 4.460 nan 0.000 0.323 116 C C -1.611 173.603 174.990 0.372 0.000 1.262 116 C CA -1.764 57.432 59.018 0.296 0.000 1.581 116 C CB 0.877 28.791 27.740 0.290 0.000 2.221 116 C HN 0.849 9.230 8.230 0.251 0.000 0.497 117 F N 0.884 120.895 119.950 0.102 0.000 2.668 117 F HA 0.661 nan 4.527 nan 0.000 0.309 117 F C -3.233 172.545 175.800 -0.036 0.000 1.117 117 F CA -2.168 55.892 58.000 0.101 0.000 0.951 117 F CB 2.667 41.732 39.000 0.108 0.000 1.323 117 F HN 0.893 9.034 8.300 -0.265 0.000 0.451 118 D N 0.628 121.128 120.400 0.167 0.000 2.462 118 D HA 0.641 nan 4.640 nan 0.000 0.245 118 D C -1.503 174.923 176.300 0.210 0.000 1.122 118 D CA -3.640 50.380 54.000 0.033 0.000 0.864 118 D CB 2.311 43.204 40.800 0.155 0.000 1.098 118 D HN 0.312 8.884 8.370 0.337 0.000 0.541 119 P HA -0.025 nan 4.420 nan 0.000 0.217 119 P C -1.833 175.602 177.300 0.224 0.000 1.150 119 P CA 1.656 64.941 63.100 0.308 0.000 0.832 119 P CB 0.560 32.421 31.700 0.268 0.000 0.787 120 L N -4.119 117.200 121.223 0.160 0.000 2.563 120 L HA 0.231 nan 4.340 nan 0.000 0.259 120 L C -2.715 174.221 176.870 0.111 0.000 1.034 120 L CA -0.931 54.003 54.840 0.157 0.000 0.899 120 L CB 2.352 44.488 42.059 0.128 0.000 1.159 120 L HN -0.770 7.513 8.230 0.121 0.020 0.456 121 D N 5.368 125.829 120.400 0.102 0.000 2.479 121 D HA -0.165 nan 4.640 nan 0.000 0.257 121 D C 0.670 177.004 176.300 0.057 0.000 1.230 121 D CA 1.105 55.143 54.000 0.063 0.000 0.912 121 D CB 0.478 41.290 40.800 0.020 0.000 1.130 121 D HN 0.510 8.861 8.370 0.119 0.091 0.515 122 G N 4.806 113.640 108.800 0.056 0.000 2.370 122 G HA2 -0.405 nan 3.960 nan 0.000 0.295 122 G HA3 -0.405 nan 3.960 nan 0.000 0.295 122 G C 0.610 175.545 174.900 0.059 0.000 1.045 122 G CA 0.232 45.365 45.100 0.055 0.000 1.199 122 G HN 0.160 8.486 8.290 0.058 0.000 0.513 123 S N 1.476 117.211 115.700 0.059 0.000 2.387 123 S HA -0.455 nan 4.470 nan 0.000 0.230 123 S C 1.652 176.282 174.600 0.051 0.000 1.035 123 S CA 3.511 61.744 58.200 0.056 0.000 1.014 123 S CB -0.394 62.835 63.200 0.047 0.000 0.836 123 S HN -0.268 8.076 8.310 0.057 0.000 0.466 124 S N 1.829 117.559 115.700 0.050 0.000 2.584 124 S HA -0.141 nan 4.470 nan 0.000 0.240 124 S C 0.554 175.182 174.600 0.047 0.000 0.975 124 S CA 1.893 60.121 58.200 0.048 0.000 0.949 124 S CB -0.921 62.311 63.200 0.052 0.000 0.761 124 S HN 0.260 8.592 8.310 0.051 0.008 0.536 125 N N 0.987 119.715 118.700 0.047 0.000 2.280 125 N HA 0.113 nan 4.740 nan 0.000 0.192 125 N C 0.394 175.930 175.510 0.043 0.000 1.109 125 N CA 0.377 53.453 53.050 0.043 0.000 0.855 125 N CB -0.107 38.403 38.487 0.039 0.000 0.974 125 N HN -0.295 8.033 8.380 0.051 0.083 0.482 126 I N 0.417 121.015 120.570 0.046 0.000 2.163 126 I HA -0.518 nan 4.170 nan 0.000 0.240 126 I C 1.527 177.666 176.117 0.037 0.000 1.081 126 I CA 4.911 66.237 61.300 0.044 0.000 1.353 126 I CB -0.288 37.738 38.000 0.043 0.000 1.054 126 I HN -0.422 7.752 8.210 0.047 0.064 0.407 127 D N 0.464 120.885 120.400 0.036 0.000 2.104 127 D HA -0.246 nan 4.640 nan 0.000 0.194 127 D C 1.174 177.490 176.300 0.026 0.000 0.994 127 D CA 3.096 57.115 54.000 0.031 0.000 0.830 127 D CB -0.550 40.269 40.800 0.032 0.000 0.959 127 D HN 0.264 8.656 8.370 0.038 0.000 0.452 128 C N -3.743 115.574 119.300 0.027 0.000 2.491 128 C HA -0.011 nan 4.460 nan 0.000 0.277 128 C C 0.467 175.471 174.990 0.022 0.000 1.455 128 C CA -0.238 58.794 59.018 0.024 0.000 1.758 128 C CB -0.567 27.188 27.740 0.026 0.000 1.745 128 C HN 0.121 8.369 8.230 0.031 0.000 0.558 129 L N -2.911 118.327 121.223 0.026 0.000 4.001 129 L HA -0.418 nan 4.340 nan 0.000 0.413 129 L C -0.132 176.755 176.870 0.029 0.000 1.185 129 L CA 0.385 55.241 54.840 0.027 0.000 0.963 129 L CB -2.382 39.689 42.059 0.020 0.000 1.976 129 L HN -0.388 7.641 8.230 0.029 0.219 0.939 130 V N -1.500 118.432 119.914 0.029 0.000 2.686 130 V HA -0.013 nan 4.120 nan 0.000 0.295 130 V C 0.851 176.967 176.094 0.037 0.000 1.055 130 V CA 0.278 62.593 62.300 0.025 0.000 1.050 130 V CB 0.834 32.667 31.823 0.018 0.000 0.984 130 V HN -0.110 8.071 8.190 0.031 0.028 0.482 131 S N 4.566 120.285 115.700 0.032 0.000 2.593 131 S HA -0.073 nan 4.470 nan 0.000 0.303 131 S C -0.588 174.041 174.600 0.049 0.000 1.267 131 S CA 1.974 60.200 58.200 0.043 0.000 1.047 131 S CB 0.268 63.476 63.200 0.013 0.000 0.777 131 S HN 0.204 8.526 8.310 0.021 0.000 0.498 132 I N -4.023 116.605 120.570 0.097 0.000 3.322 132 I HA 0.678 nan 4.170 nan 0.000 0.313 132 I C -1.782 174.382 176.117 0.079 0.000 1.129 132 I CA -2.180 59.186 61.300 0.110 0.000 0.963 132 I CB 3.660 41.763 38.000 0.173 0.000 1.273 132 I HN -0.505 7.789 8.210 0.139 0.000 0.473 133 G N -2.397 106.442 108.800 0.066 0.000 2.608 133 G HA2 0.457 nan 3.960 nan 0.000 0.291 133 G HA3 0.457 nan 3.960 nan 0.000 0.291 133 G C -2.663 172.280 174.900 0.071 0.000 1.425 133 G CA -0.100 44.939 45.100 -0.102 0.000 0.787 133 G HN -0.516 7.873 8.290 0.091 -0.045 0.484 134 T N 1.738 116.329 114.554 0.062 0.000 2.856 134 T HA 0.788 nan 4.350 nan 0.000 0.283 134 T C -1.169 173.650 174.700 0.198 0.000 1.008 134 T CA -0.509 61.718 62.100 0.210 0.000 0.997 134 T CB 1.824 70.873 68.868 0.302 0.000 0.992 134 T HN 0.172 8.361 8.240 -0.086 0.000 0.454 135 I N 4.019 124.719 120.570 0.217 0.000 2.569 135 I HA 0.997 nan 4.170 nan 0.000 0.296 135 I C -1.973 174.275 176.117 0.218 0.000 1.028 135 I CA -1.379 59.998 61.300 0.128 0.000 1.082 135 I CB 3.052 41.102 38.000 0.083 0.000 1.264 135 I HN 0.685 9.046 8.210 0.251 0.000 0.429 136 F N 2.187 122.218 119.950 0.136 0.000 2.631 136 F HA 0.926 nan 4.527 nan 0.000 0.308 136 F C -2.243 173.581 175.800 0.040 0.000 1.097 136 F CA -2.389 55.684 58.000 0.121 0.000 0.952 136 F CB 2.976 42.019 39.000 0.071 0.000 1.307 136 F HN 0.728 8.679 8.300 -0.582 0.000 0.450 137 G N -0.970 107.939 108.800 0.181 0.000 2.662 137 G HA2 0.753 nan 3.960 nan 0.000 0.302 137 G HA3 0.753 nan 3.960 nan 0.000 0.302 137 G C -2.838 172.035 174.900 -0.046 0.000 1.389 137 G CA -0.807 44.262 45.100 -0.051 0.000 0.998 137 G HN 0.857 9.325 8.290 0.297 0.000 0.502 138 I N 3.625 124.109 120.570 -0.144 0.000 2.378 138 I HA 0.741 nan 4.170 nan 0.000 0.291 138 I C -1.708 174.301 176.117 -0.181 0.000 0.992 138 I CA -1.179 60.075 61.300 -0.077 0.000 1.154 138 I CB 2.197 40.178 38.000 -0.033 0.000 1.315 138 I HN 0.819 8.901 8.210 -0.213 0.000 0.448 139 Y N 5.415 125.793 120.300 0.130 0.000 2.549 139 Y HA 0.581 nan 4.550 nan 0.000 0.339 139 Y C -1.764 174.251 175.900 0.192 0.000 1.053 139 Y CA -2.058 56.110 58.100 0.114 0.000 1.105 139 Y CB 3.486 41.986 38.460 0.067 0.000 1.258 139 Y HN 0.950 9.363 8.280 0.222 0.000 0.478 140 R N 0.858 121.540 120.500 0.304 0.000 2.368 140 R HA 0.445 nan 4.340 nan 0.000 0.302 140 R C -1.300 175.006 176.300 0.010 0.000 1.002 140 R CA -1.450 54.688 56.100 0.062 0.000 0.929 140 R CB 2.072 32.394 30.300 0.037 0.000 1.073 140 R HN 0.552 9.004 8.270 0.303 0.000 0.464 141 K N 5.989 126.342 120.400 -0.078 0.000 2.379 141 K HA -0.143 nan 4.320 nan 0.000 0.284 141 K C -0.326 176.237 176.600 -0.062 0.000 1.044 141 K CA 0.723 56.978 56.287 -0.054 0.000 0.974 141 K CB 0.155 32.617 32.500 -0.062 0.000 0.962 141 K HN 0.453 8.594 8.250 -0.181 0.000 0.474 142 N N 5.794 124.467 118.700 -0.046 0.000 2.230 142 N HA 0.091 nan 4.740 nan 0.000 0.202 142 N C -1.001 174.486 175.510 -0.038 0.000 1.119 142 N CA 0.267 53.294 53.050 -0.039 0.000 0.851 142 N CB 0.728 39.197 38.487 -0.030 0.000 0.990 142 N HN 0.513 8.865 8.380 -0.048 0.000 0.497 143 S N -1.044 114.632 115.700 -0.040 0.000 2.638 143 S HA 0.276 nan 4.470 nan 0.000 0.298 143 S C 0.339 174.920 174.600 -0.031 0.000 1.111 143 S CA -0.907 57.273 58.200 -0.034 0.000 1.027 143 S CB 2.107 65.287 63.200 -0.034 0.000 1.064 143 S HN -0.579 7.652 8.310 -0.044 0.053 0.525 144 T N 0.270 114.809 114.554 -0.025 0.000 2.978 144 T HA -0.080 nan 4.350 nan 0.000 0.262 144 T C -0.011 174.678 174.700 -0.020 0.000 1.063 144 T CA 1.681 63.768 62.100 -0.022 0.000 1.140 144 T CB 0.035 68.892 68.868 -0.017 0.000 0.886 144 T HN 0.434 8.660 8.240 -0.024 0.000 0.470 145 D N 2.858 123.247 120.400 -0.020 0.000 2.390 145 D HA -0.054 nan 4.640 nan 0.000 0.236 145 D C -0.178 176.112 176.300 -0.017 0.000 1.189 145 D CA -0.232 53.757 54.000 -0.017 0.000 0.887 145 D CB 0.906 41.695 40.800 -0.018 0.000 1.198 145 D HN -0.454 7.866 8.370 -0.021 0.037 0.444 146 E N 0.148 120.340 120.200 -0.014 0.000 2.467 146 E HA -0.060 nan 4.350 nan 0.000 0.264 146 E C -1.569 175.023 176.600 -0.013 0.000 1.020 146 E CA -0.819 55.574 56.400 -0.012 0.000 0.945 146 E CB 0.123 29.818 29.700 -0.009 0.000 0.942 146 E HN 0.171 8.524 8.360 -0.012 0.000 0.449 147 P HA -0.166 nan 4.420 nan 0.000 0.260 147 P C -1.265 176.031 177.300 -0.007 0.000 1.172 147 P CA 0.622 63.718 63.100 -0.008 0.000 0.760 147 P CB -0.057 31.642 31.700 -0.002 0.000 0.773 148 S N 3.495 119.189 115.700 -0.010 0.000 2.625 148 S HA 0.223 nan 4.470 nan 0.000 0.271 148 S C 0.523 175.114 174.600 -0.015 0.000 1.161 148 S CA -1.770 56.422 58.200 -0.013 0.000 0.820 148 S CB 2.453 65.643 63.200 -0.017 0.000 1.137 148 S HN 0.297 8.870 8.310 -0.011 -0.269 0.470 149 E N 2.713 122.901 120.200 -0.021 0.000 2.130 149 E HA -0.385 nan 4.350 nan 0.000 0.196 149 E C 1.456 178.033 176.600 -0.038 0.000 0.998 149 E CA 3.924 60.306 56.400 -0.030 0.000 0.806 149 E CB -0.160 29.517 29.700 -0.038 0.000 0.738 149 E HN 0.477 8.825 8.360 -0.019 0.000 0.459 150 K N -1.725 118.652 120.400 -0.039 0.000 2.211 150 K HA -0.239 nan 4.320 nan 0.000 0.204 150 K C 1.033 177.592 176.600 -0.069 0.000 1.047 150 K CA 2.014 58.271 56.287 -0.051 0.000 0.935 150 K CB -0.776 31.698 32.500 -0.042 0.000 0.728 150 K HN -0.023 8.176 8.250 -0.033 0.032 0.452 151 D N -2.180 118.186 120.400 -0.057 0.000 2.224 151 D HA -0.108 nan 4.640 nan 0.000 0.205 151 D C 0.636 176.872 176.300 -0.107 0.000 0.965 151 D CA 2.441 56.400 54.000 -0.068 0.000 0.852 151 D CB 0.112 40.895 40.800 -0.029 0.000 0.947 151 D HN -0.473 7.741 8.370 -0.039 0.132 0.494 152 A N -1.780 120.998 122.820 -0.071 0.000 1.970 152 A HA -0.061 nan 4.320 nan 0.000 0.216 152 A C 0.734 178.213 177.584 -0.174 0.000 1.170 152 A CA 2.089 54.089 52.037 -0.062 0.000 0.645 152 A CB 0.693 19.707 19.000 0.023 0.000 0.816 152 A HN -0.440 7.555 8.150 -0.044 0.129 0.447 153 L N -1.050 120.086 121.223 -0.145 0.000 2.416 153 L HA -0.128 nan 4.340 nan 0.000 0.243 153 L C -1.299 175.452 176.870 -0.198 0.000 1.373 153 L CA -0.418 54.341 54.840 -0.135 0.000 1.227 153 L CB -2.452 39.556 42.059 -0.085 0.000 1.428 153 L HN -0.813 7.237 8.230 -0.113 0.112 0.425 154 Q N 0.527 120.112 119.800 -0.359 0.000 2.353 154 Q HA 0.435 nan 4.340 nan 0.000 0.268 154 Q C -2.177 173.683 176.000 -0.233 0.000 1.045 154 Q CA -3.647 51.922 55.803 -0.391 0.000 0.811 154 Q CB 1.598 29.899 28.738 -0.728 0.000 1.305 154 Q HN 0.141 8.098 8.270 -0.439 0.049 0.447 155 P HA -0.197 nan 4.420 nan 0.000 0.264 155 P C 0.536 177.950 177.300 0.191 0.000 1.179 155 P CA 0.416 63.546 63.100 0.050 0.000 0.763 155 P CB 0.426 32.150 31.700 0.040 0.000 0.806 156 G N 1.439 110.375 108.800 0.227 0.000 2.527 156 G HA2 -0.351 nan 3.960 nan 0.000 0.219 156 G HA3 -0.351 nan 3.960 nan 0.000 0.219 156 G C 1.394 176.422 174.900 0.213 0.000 1.117 156 G CA 1.455 46.706 45.100 0.251 0.000 0.759 156 G HN 0.834 9.221 8.290 0.163 0.000 0.556 157 R N 0.691 121.302 120.500 0.184 0.000 2.235 157 R HA -0.131 nan 4.340 nan 0.000 0.213 157 R C 0.868 177.274 176.300 0.177 0.000 1.059 157 R CA 1.294 57.498 56.100 0.172 0.000 0.997 157 R CB -0.287 30.083 30.300 0.117 0.000 0.884 157 R HN -0.419 7.898 8.270 0.152 0.045 0.462 158 N N -2.979 115.849 118.700 0.213 0.000 2.322 158 N HA 0.025 nan 4.740 nan 0.000 0.194 158 N C -0.150 175.522 175.510 0.270 0.000 1.126 158 N CA -0.025 53.164 53.050 0.231 0.000 0.845 158 N CB 0.490 39.091 38.487 0.189 0.000 0.976 158 N HN -0.157 8.198 8.380 0.252 0.176 0.475 159 L N -0.346 120.909 121.223 0.054 0.000 2.455 159 L HA -0.166 nan 4.340 nan 0.000 0.272 159 L C 0.310 177.025 176.870 -0.257 0.000 1.174 159 L CA 0.916 55.562 54.840 -0.324 0.000 0.869 159 L CB 0.128 41.735 42.059 -0.753 0.000 1.130 159 L HN -0.795 7.402 8.230 0.060 0.068 0.474 160 V N 1.782 121.607 119.914 -0.148 0.000 2.599 160 V HA 0.013 nan 4.120 nan 0.000 0.245 160 V C -0.265 175.774 176.094 -0.092 0.000 1.046 160 V CA 1.641 63.922 62.300 -0.031 0.000 1.065 160 V CB 0.138 32.013 31.823 0.086 0.000 0.703 160 V HN 0.480 8.583 8.190 -0.146 0.000 0.464 161 A N -3.744 118.966 122.820 -0.182 0.000 2.574 161 A HA 0.674 nan 4.320 nan 0.000 0.297 161 A C -2.986 174.508 177.584 -0.150 0.000 1.062 161 A CA -0.651 51.334 52.037 -0.087 0.000 0.686 161 A CB 3.271 22.288 19.000 0.028 0.000 1.285 161 A HN -0.766 7.245 8.150 -0.230 0.000 0.403 162 A N -0.266 122.512 122.820 -0.070 0.000 2.609 162 A HA 1.012 nan 4.320 nan 0.000 0.291 162 A C -2.343 175.072 177.584 -0.281 0.000 1.096 162 A CA -1.024 50.895 52.037 -0.196 0.000 0.684 162 A CB 3.302 22.183 19.000 -0.198 0.000 1.282 162 A HN 0.821 9.012 8.150 0.068 0.000 0.412 163 G N -2.592 105.680 108.800 -0.880 0.000 2.325 163 G HA2 0.704 nan 3.960 nan 0.000 0.295 163 G HA3 0.704 nan 3.960 nan 0.000 0.295 163 G C -3.425 170.939 174.900 -0.893 0.000 1.274 163 G CA 1.103 45.758 45.100 -0.741 0.000 0.857 163 G HN -0.015 7.547 8.290 -1.213 0.000 0.499 164 Y N -5.366 114.673 120.300 -0.435 0.000 2.677 164 Y HA 0.858 nan 4.550 nan 0.000 0.334 164 Y C -3.170 172.677 175.900 -0.090 0.000 1.196 164 Y CA -2.184 55.778 58.100 -0.231 0.000 1.059 164 Y CB 2.341 40.680 38.460 -0.201 0.000 1.315 164 Y HN 0.435 8.365 8.280 -0.584 0.000 0.455 165 A N -1.333 121.546 122.820 0.098 0.000 2.343 165 A HA 0.782 nan 4.320 nan 0.000 0.308 165 A C -2.952 174.429 177.584 -0.339 0.000 1.092 165 A CA -1.623 50.351 52.037 -0.106 0.000 0.751 165 A CB 2.585 21.538 19.000 -0.079 0.000 1.203 165 A HN 0.638 8.869 8.150 0.134 0.000 0.452 166 L N 3.905 124.947 121.223 -0.303 0.000 2.296 166 L HA 0.598 nan 4.340 nan 0.000 0.286 166 L C -2.125 174.517 176.870 -0.379 0.000 1.023 166 L CA -1.709 52.927 54.840 -0.339 0.000 0.812 166 L CB 2.804 44.752 42.059 -0.185 0.000 1.223 166 L HN 0.733 8.846 8.230 -0.195 0.000 0.421 167 Y N 6.555 126.886 120.300 0.052 0.000 2.804 167 Y HA 0.345 nan 4.550 nan 0.000 0.330 167 Y C -0.588 175.329 175.900 0.029 0.000 1.092 167 Y CA -1.641 56.486 58.100 0.045 0.000 1.315 167 Y CB -1.594 36.894 38.460 0.047 0.000 1.188 167 Y HN 0.461 8.524 8.280 -0.362 0.000 0.512 168 G N 2.148 111.008 108.800 0.100 0.000 3.410 168 G HA2 0.242 nan 3.960 nan 0.000 0.189 168 G HA3 0.242 nan 3.960 nan 0.000 0.189 168 G C 0.183 175.122 174.900 0.065 0.000 1.404 168 G CA -0.669 44.471 45.100 0.067 0.000 0.898 168 G HN 0.117 8.456 8.290 0.082 0.000 0.650 169 S N 1.036 116.765 115.700 0.049 0.000 2.383 169 S HA -0.105 nan 4.470 nan 0.000 0.227 169 S C 0.561 175.188 174.600 0.045 0.000 1.026 169 S CA 2.404 60.629 58.200 0.042 0.000 0.981 169 S CB 0.286 63.507 63.200 0.035 0.000 0.818 169 S HN 0.311 8.649 8.310 0.046 0.000 0.472 170 A N 0.900 123.751 122.820 0.051 0.000 2.435 170 A HA 0.299 nan 4.320 nan 0.000 0.296 170 A C -1.760 175.869 177.584 0.075 0.000 1.147 170 A CA -0.749 51.320 52.037 0.054 0.000 0.775 170 A CB 2.155 21.182 19.000 0.045 0.000 1.340 170 A HN -0.734 7.447 8.150 0.050 0.000 0.427 171 T N 1.394 116.006 114.554 0.096 0.000 2.744 171 T HA 0.489 nan 4.350 nan 0.000 0.291 171 T C -1.653 173.148 174.700 0.169 0.000 0.957 171 T CA 0.583 62.776 62.100 0.156 0.000 1.002 171 T CB 0.020 69.026 68.868 0.230 0.000 0.919 171 T HN 0.455 8.738 8.240 0.070 0.000 0.468 172 M N 6.833 126.496 119.600 0.105 0.000 2.518 172 M HA 0.893 nan 4.480 nan 0.000 0.300 172 M C -2.911 173.390 176.300 0.002 0.000 1.175 172 M CA -0.995 54.364 55.300 0.099 0.000 0.890 172 M CB 4.272 36.844 32.600 -0.046 0.000 1.710 172 M HN 0.328 8.625 8.290 0.011 0.000 0.453 173 L N 3.852 125.058 121.223 -0.028 0.000 2.356 173 L HA 0.843 nan 4.340 nan 0.000 0.277 173 L C -2.694 174.051 176.870 -0.208 0.000 0.996 173 L CA -1.278 53.432 54.840 -0.216 0.000 0.822 173 L CB 3.560 45.331 42.059 -0.480 0.000 1.256 173 L HN 0.568 8.850 8.230 0.086 0.000 0.413 174 V N 6.569 126.215 119.914 -0.447 0.000 2.459 174 V HA 0.738 nan 4.120 nan 0.000 0.295 174 V C -2.080 173.837 176.094 -0.295 0.000 1.029 174 V CA -1.236 60.817 62.300 -0.412 0.000 0.874 174 V CB 1.912 33.274 31.823 -0.768 0.000 0.985 174 V HN 0.895 8.707 8.190 -0.631 0.000 0.438 175 L N 8.430 129.609 121.223 -0.073 0.000 2.381 175 L HA 0.874 nan 4.340 nan 0.000 0.274 175 L C -2.825 174.080 176.870 0.058 0.000 0.988 175 L CA -1.357 53.503 54.840 0.033 0.000 0.824 175 L CB 4.315 46.442 42.059 0.112 0.000 1.263 175 L HN 0.619 8.834 8.230 -0.025 0.000 0.410 176 A N 6.663 129.538 122.820 0.091 0.000 2.304 176 A HA 0.920 nan 4.320 nan 0.000 0.314 176 A C -2.262 175.508 177.584 0.310 0.000 1.187 176 A CA -1.516 50.615 52.037 0.158 0.000 0.810 176 A CB 2.006 21.112 19.000 0.176 0.000 1.183 176 A HN 1.073 9.273 8.150 0.084 0.000 0.487 177 M N 2.652 122.412 119.600 0.268 0.000 2.719 177 M HA 0.559 nan 4.480 nan 0.000 0.291 177 M C 1.537 177.986 176.300 0.248 0.000 1.264 177 M CA -1.393 54.083 55.300 0.293 0.000 0.811 177 M CB 4.281 37.010 32.600 0.215 0.000 1.756 177 M HN 0.620 9.021 8.290 0.184 0.000 0.464 178 V N 0.972 121.033 119.914 0.245 0.000 2.280 178 V HA -0.565 nan 4.120 nan 0.000 0.258 178 V C 1.653 177.805 176.094 0.097 0.000 1.081 178 V CA 4.414 66.820 62.300 0.176 0.000 1.070 178 V CB -1.031 30.875 31.823 0.138 0.000 0.666 178 V HN 0.815 9.149 8.190 0.241 0.000 0.450 179 N N -4.870 113.887 118.700 0.096 0.000 2.412 179 N HA -0.021 nan 4.740 nan 0.000 0.184 179 N C 0.603 176.152 175.510 0.064 0.000 1.101 179 N CA 0.506 53.599 53.050 0.072 0.000 0.881 179 N CB 0.335 38.869 38.487 0.078 0.000 0.969 179 N HN 0.051 8.483 8.380 0.120 0.019 0.459 180 G N -0.842 107.998 108.800 0.066 0.000 2.343 180 G HA2 -0.090 nan 3.960 nan 0.000 0.289 180 G HA3 -0.090 nan 3.960 nan 0.000 0.289 180 G C -3.301 171.619 174.900 0.033 0.000 1.295 180 G CA -0.282 44.838 45.100 0.033 0.000 0.869 180 G HN -0.321 7.902 8.290 0.089 0.121 0.522 181 V N 0.822 120.731 119.914 -0.009 0.000 2.483 181 V HA 0.567 nan 4.120 nan 0.000 0.297 181 V C -1.554 174.483 176.094 -0.094 0.000 1.027 181 V CA -1.699 60.579 62.300 -0.038 0.000 0.855 181 V CB 1.801 33.593 31.823 -0.051 0.000 0.995 181 V HN 0.262 8.442 8.190 -0.016 0.000 0.424 182 N N 6.440 125.048 118.700 -0.154 0.000 2.225 182 N HA 0.640 nan 4.740 nan 0.000 0.298 182 N C -2.117 173.164 175.510 -0.382 0.000 1.076 182 N CA -0.789 52.041 53.050 -0.367 0.000 0.792 182 N CB 4.567 42.647 38.487 -0.678 0.000 1.498 182 N HN 0.405 8.730 8.380 -0.091 0.000 0.474 183 C N 1.459 120.505 119.300 -0.423 0.000 2.303 183 C HA 0.826 nan 4.460 nan 0.000 0.326 183 C C -1.303 173.486 174.990 -0.335 0.000 1.285 183 C CA -0.513 58.362 59.018 -0.238 0.000 1.675 183 C CB 0.115 27.799 27.740 -0.094 0.000 2.289 183 C HN 0.711 8.573 8.230 -0.429 0.110 0.512 184 F N 3.757 123.642 119.950 -0.109 0.000 2.467 184 F HA 0.645 nan 4.527 nan 0.000 0.336 184 F C -1.799 174.102 175.800 0.168 0.000 1.123 184 F CA -1.638 56.358 58.000 -0.007 0.000 0.964 184 F CB 2.873 41.831 39.000 -0.070 0.000 1.136 184 F HN 1.035 9.466 8.300 0.218 0.000 0.447 185 M N 3.373 123.174 119.600 0.335 0.000 2.264 185 M HA 0.643 nan 4.480 nan 0.000 0.352 185 M C -1.902 174.522 176.300 0.206 0.000 1.173 185 M CA -1.170 54.284 55.300 0.257 0.000 1.075 185 M CB 3.170 35.842 32.600 0.119 0.000 1.621 185 M HN 0.659 9.112 8.290 0.271 0.000 0.457 186 L N 5.404 126.624 121.223 -0.006 0.000 2.360 186 L HA 0.171 nan 4.340 nan 0.000 0.276 186 L C -1.507 175.244 176.870 -0.199 0.000 1.121 186 L CA 0.268 54.842 54.840 -0.442 0.000 0.845 186 L CB 0.743 42.390 42.059 -0.688 0.000 1.143 186 L HN 0.392 8.670 8.230 0.080 0.000 0.452 187 D N 8.006 128.302 120.400 -0.174 0.000 2.365 187 D HA 0.297 nan 4.640 nan 0.000 0.237 187 D C -0.644 175.579 176.300 -0.129 0.000 1.190 187 D CA -2.963 50.978 54.000 -0.099 0.000 0.867 187 D CB 1.821 42.587 40.800 -0.057 0.000 1.050 187 D HN 0.491 8.749 8.370 -0.187 0.000 0.491 188 P HA 0.052 nan 4.420 nan 0.000 0.245 188 P C -0.767 176.490 177.300 -0.071 0.000 1.212 188 P CA 0.433 63.472 63.100 -0.102 0.000 0.774 188 P CB -0.002 31.652 31.700 -0.077 0.000 0.999 189 A N 0.035 122.821 122.820 -0.056 0.000 1.975 189 A HA -0.084 nan 4.320 nan 0.000 0.215 189 A C 0.784 178.345 177.584 -0.038 0.000 1.170 189 A CA 1.708 53.721 52.037 -0.039 0.000 0.656 189 A CB 0.482 19.465 19.000 -0.028 0.000 0.821 189 A HN 0.191 8.557 8.150 -0.056 -0.250 0.449 190 I N -9.021 111.521 120.570 -0.046 0.000 4.154 190 I HA 0.343 nan 4.170 nan 0.000 0.334 190 I C 0.639 176.725 176.117 -0.053 0.000 1.371 190 I CA -1.146 60.131 61.300 -0.038 0.000 1.110 190 I CB 1.166 39.151 38.000 -0.025 0.000 1.085 190 I HN -0.865 7.313 8.210 -0.054 0.000 0.398 191 G N 1.948 110.697 108.800 -0.085 0.000 2.333 191 G HA2 -0.448 nan 3.960 nan 0.000 0.296 191 G HA3 -0.448 nan 3.960 nan 0.000 0.296 191 G C -1.742 173.084 174.900 -0.123 0.000 1.059 191 G CA 0.774 45.803 45.100 -0.119 0.000 1.050 191 G HN -0.239 7.952 8.290 -0.092 0.044 0.508 192 E N -1.288 118.824 120.200 -0.147 0.000 2.272 192 E HA 0.420 nan 4.350 nan 0.000 0.269 192 E C -1.972 174.558 176.600 -0.117 0.000 0.877 192 E CA -2.502 53.855 56.400 -0.072 0.000 0.755 192 E CB 4.344 34.042 29.700 -0.004 0.000 1.192 192 E HN -0.653 7.605 8.360 -0.169 0.000 0.422 193 F N 3.253 123.209 119.950 0.010 0.000 2.424 193 F HA 0.364 nan 4.527 nan 0.000 0.356 193 F C -0.244 175.635 175.800 0.131 0.000 1.110 193 F CA 0.187 58.217 58.000 0.051 0.000 1.161 193 F CB 0.999 39.985 39.000 -0.023 0.000 1.115 193 F HN 0.408 8.870 8.300 0.271 0.000 0.507 194 I N 4.263 125.019 120.570 0.309 0.000 2.428 194 I HA 0.372 nan 4.170 nan 0.000 0.296 194 I C -1.506 174.765 176.117 0.258 0.000 0.985 194 I CA -1.593 59.851 61.300 0.239 0.000 1.260 194 I CB 1.758 39.828 38.000 0.117 0.000 1.389 194 I HN 0.869 9.231 8.210 0.254 0.000 0.484 195 L N 7.600 128.917 121.223 0.157 0.000 2.433 195 L HA 0.194 nan 4.340 nan 0.000 0.275 195 L C -0.430 176.340 176.870 -0.166 0.000 1.128 195 L CA 0.823 55.529 54.840 -0.222 0.000 0.875 195 L CB -0.006 41.876 42.059 -0.295 0.000 1.171 195 L HN 0.313 8.652 8.230 0.183 0.000 0.463 196 V N 3.137 122.931 119.914 -0.199 0.000 3.379 196 V HA 0.304 nan 4.120 nan 0.000 0.249 196 V C -0.048 175.961 176.094 -0.141 0.000 1.184 196 V CA -0.271 61.962 62.300 -0.110 0.000 1.106 196 V CB 0.575 32.374 31.823 -0.040 0.000 0.826 196 V HN 0.527 8.550 8.190 -0.278 0.000 0.465 197 D N 1.950 122.215 120.400 -0.224 0.000 2.696 197 D HA 0.284 nan 4.640 nan 0.000 0.251 197 D C -2.214 173.938 176.300 -0.246 0.000 1.188 197 D CA -0.403 53.487 54.000 -0.182 0.000 0.876 197 D CB 3.337 44.061 40.800 -0.127 0.000 1.334 197 D HN -0.306 7.865 8.370 -0.331 0.000 0.540 198 R N 3.884 124.280 120.500 -0.173 0.000 2.310 198 R HA 0.192 nan 4.340 nan 0.000 0.324 198 R C -1.163 175.080 176.300 -0.095 0.000 0.955 198 R CA -0.521 55.485 56.100 -0.157 0.000 0.830 198 R CB 1.151 31.387 30.300 -0.106 0.000 1.154 198 R HN 0.367 8.562 8.270 -0.124 0.000 0.458 199 N N 1.412 120.060 118.700 -0.087 0.000 2.681 199 N HA -0.490 nan 4.740 nan 0.000 0.259 199 N C -0.368 175.109 175.510 -0.054 0.000 1.066 199 N CA 1.089 54.111 53.050 -0.047 0.000 0.717 199 N CB -1.927 36.551 38.487 -0.016 0.000 0.885 199 N HN 0.014 8.319 8.380 -0.124 0.000 0.547 200 V N -0.520 119.353 119.914 -0.069 0.000 2.763 200 V HA -0.162 nan 4.120 nan 0.000 0.306 200 V C -0.044 176.018 176.094 -0.054 0.000 1.059 200 V CA 0.687 62.948 62.300 -0.065 0.000 1.138 200 V CB 0.586 32.368 31.823 -0.069 0.000 0.940 200 V HN 0.003 8.143 8.190 -0.083 0.000 0.489 201 K N 3.837 124.205 120.400 -0.054 0.000 2.426 201 K HA 0.337 nan 4.320 nan 0.000 0.254 201 K C -1.425 175.140 176.600 -0.057 0.000 0.936 201 K CA -1.964 54.293 56.287 -0.049 0.000 0.801 201 K CB 2.226 34.701 32.500 -0.042 0.000 1.139 201 K HN -0.187 8.029 8.250 -0.057 0.000 0.424 202 I N 3.059 123.597 120.570 -0.054 0.000 2.779 202 I HA 0.015 nan 4.170 nan 0.000 0.285 202 I C -0.395 175.682 176.117 -0.066 0.000 1.134 202 I CA -0.093 61.169 61.300 -0.064 0.000 1.398 202 I CB 1.437 39.409 38.000 -0.046 0.000 1.404 202 I HN 0.400 8.479 8.210 -0.046 0.104 0.587 203 K N 7.160 127.505 120.400 -0.092 0.000 2.518 203 K HA -0.148 nan 4.320 nan 0.000 0.276 203 K C -0.550 176.022 176.600 -0.048 0.000 0.974 203 K CA 1.298 57.533 56.287 -0.087 0.000 0.986 203 K CB 0.381 32.801 32.500 -0.135 0.000 0.901 203 K HN 0.236 8.413 8.250 -0.121 0.000 0.497 204 K N 0.704 121.085 120.400 -0.031 0.000 2.026 204 K HA -0.246 nan 4.320 nan 0.000 0.208 204 K C 0.324 176.932 176.600 0.013 0.000 1.048 204 K CA 2.577 58.861 56.287 -0.006 0.000 0.929 204 K CB 0.394 32.894 32.500 0.000 0.000 0.713 204 K HN 0.261 8.489 8.250 -0.037 0.000 0.439 205 K N -3.180 117.224 120.400 0.006 0.000 2.426 205 K HA 0.185 nan 4.320 nan 0.000 0.254 205 K C -0.731 175.858 176.600 -0.018 0.000 0.936 205 K CA -1.571 54.737 56.287 0.035 0.000 0.801 205 K CB 2.559 35.094 32.500 0.059 0.000 1.139 205 K HN -0.616 7.623 8.250 -0.017 0.000 0.424 206 G N 2.238 111.039 108.800 0.002 0.000 2.582 206 G HA2 0.356 nan 3.960 nan 0.000 0.232 206 G HA3 0.356 nan 3.960 nan 0.000 0.232 206 G C -0.677 174.084 174.900 -0.231 0.000 1.458 206 G CA -0.373 44.679 45.100 -0.080 0.000 1.062 206 G HN 0.562 9.224 8.290 0.081 -0.323 0.566 207 S N -2.905 112.599 115.700 -0.327 0.000 2.752 207 S HA 0.069 nan 4.470 nan 0.000 0.242 207 S C -1.604 172.740 174.600 -0.426 0.000 0.914 207 S CA 0.728 58.587 58.200 -0.569 0.000 1.427 207 S CB 2.357 65.495 63.200 -0.102 0.000 1.244 207 S HN -0.152 8.076 8.310 -0.136 0.000 0.655 208 I N 1.314 121.811 120.570 -0.121 0.000 2.722 208 I HA 0.619 nan 4.170 nan 0.000 0.295 208 I C -2.861 173.437 176.117 0.301 0.000 1.161 208 I CA -0.218 61.136 61.300 0.090 0.000 1.032 208 I CB 4.370 42.432 38.000 0.103 0.000 1.244 208 I HN -0.779 7.392 8.210 -0.066 0.000 0.421 209 Y N 3.746 124.216 120.300 0.284 0.000 2.524 209 Y HA 0.799 nan 4.550 nan 0.000 0.344 209 Y C -2.331 173.699 175.900 0.217 0.000 1.012 209 Y CA -3.196 55.077 58.100 0.288 0.000 1.068 209 Y CB 3.159 41.794 38.460 0.293 0.000 1.249 209 Y HN 0.533 8.773 8.280 -0.065 0.000 0.468 210 S N 0.591 116.434 115.700 0.238 0.000 2.779 210 S HA 0.381 nan 4.470 nan 0.000 0.293 210 S C -2.228 172.467 174.600 0.159 0.000 1.150 210 S CA -0.763 57.574 58.200 0.229 0.000 1.057 210 S CB 1.684 65.130 63.200 0.410 0.000 1.021 210 S HN 0.127 8.624 8.310 0.313 0.000 0.485 211 I N 2.377 122.956 120.570 0.016 0.000 2.842 211 I HA 0.126 nan 4.170 nan 0.000 0.296 211 I C -2.837 172.872 176.117 -0.680 0.000 1.538 211 I CA -0.397 60.722 61.300 -0.302 0.000 0.994 211 I CB 3.875 41.793 38.000 -0.137 0.000 1.372 211 I HN -0.045 8.167 8.210 0.004 0.000 0.478 212 N N 5.330 123.454 118.700 -0.959 0.000 2.508 212 N HA -0.014 nan 4.740 nan 0.000 0.253 212 N C 0.745 176.021 175.510 -0.390 0.000 1.145 212 N CA -0.894 51.612 53.050 -0.906 0.000 0.973 212 N CB -0.833 37.037 38.487 -1.029 0.000 1.305 212 N HN 0.521 8.408 8.380 -0.823 0.000 0.506 213 E N 6.418 126.500 120.200 -0.197 0.000 2.510 213 E HA -0.270 nan 4.350 nan 0.000 0.202 213 E C 1.721 178.176 176.600 -0.241 0.000 1.072 213 E CA 1.696 58.057 56.400 -0.064 0.000 0.883 213 E CB -0.312 29.411 29.700 0.038 0.000 0.818 213 E HN -0.144 8.092 8.360 -0.208 0.000 0.548 214 G N -0.145 108.443 108.800 -0.354 0.000 2.432 214 G HA2 -0.206 nan 3.960 nan 0.000 0.219 214 G HA3 -0.206 nan 3.960 nan 0.000 0.219 214 G C 0.922 175.629 174.900 -0.322 0.000 1.135 214 G CA 1.617 46.525 45.100 -0.319 0.000 0.767 214 G HN -0.145 8.096 8.290 -0.432 -0.210 0.550 215 Y N 0.007 120.075 120.300 -0.387 0.000 2.488 215 Y HA -0.025 nan 4.550 nan 0.000 0.319 215 Y C 0.773 176.036 175.900 -1.061 0.000 1.212 215 Y CA -2.640 55.130 58.100 -0.550 0.000 1.273 215 Y CB -2.459 35.734 38.460 -0.445 0.000 1.074 215 Y HN -0.554 7.312 8.280 -0.659 0.018 0.503 216 A N 1.015 123.363 122.820 -0.786 0.000 2.024 216 A HA -0.366 nan 4.320 nan 0.000 0.220 216 A C 1.735 179.080 177.584 -0.398 0.000 1.164 216 A CA 2.888 54.480 52.037 -0.741 0.000 0.643 216 A CB -1.001 17.830 19.000 -0.282 0.000 0.806 216 A HN -0.135 7.541 8.150 -0.502 0.173 0.451 217 K N -1.136 119.106 120.400 -0.264 0.000 2.152 217 K HA -0.255 nan 4.320 nan 0.000 0.206 217 K C 1.402 177.937 176.600 -0.108 0.000 1.048 217 K CA 2.453 58.660 56.287 -0.134 0.000 0.933 217 K CB 0.100 32.546 32.500 -0.090 0.000 0.721 217 K HN -0.086 7.982 8.250 -0.262 0.025 0.447 218 E N -3.729 116.378 120.200 -0.155 0.000 2.538 218 E HA 0.016 nan 4.350 nan 0.000 0.207 218 E C -0.608 176.045 176.600 0.090 0.000 1.002 218 E CA -0.740 55.631 56.400 -0.048 0.000 0.952 218 E CB 1.063 30.729 29.700 -0.057 0.000 1.031 218 E HN -0.467 7.574 8.360 -0.284 0.149 0.476 219 F N -0.128 119.815 119.950 -0.012 0.000 2.429 219 F HA -0.047 nan 4.527 nan 0.000 0.348 219 F C 0.472 176.247 175.800 -0.042 0.000 1.109 219 F CA -1.703 56.281 58.000 -0.028 0.000 1.232 219 F CB 0.451 39.435 39.000 -0.027 0.000 1.157 219 F HN -0.867 7.425 8.300 -0.014 0.000 0.564 220 D N 2.030 122.503 120.400 0.123 0.000 2.368 220 D HA 0.076 nan 4.640 nan 0.000 0.240 220 D C 0.043 176.297 176.300 -0.078 0.000 1.169 220 D CA -1.109 52.895 54.000 0.006 0.000 0.906 220 D CB -0.169 40.620 40.800 -0.019 0.000 1.187 220 D HN 0.279 8.716 8.370 0.112 0.000 0.435 221 P HA -0.230 nan 4.420 nan 0.000 0.220 221 P C 0.298 177.375 177.300 -0.370 0.000 1.148 221 P CA 2.149 65.156 63.100 -0.156 0.000 0.803 221 P CB -0.001 31.670 31.700 -0.048 0.000 0.782 222 A N -1.122 121.302 122.820 -0.659 0.000 1.872 222 A HA -0.197 nan 4.320 nan 0.000 0.214 222 A C 2.058 179.356 177.584 -0.476 0.000 1.187 222 A CA 3.121 54.678 52.037 -0.801 0.000 0.614 222 A CB -0.607 17.621 19.000 -1.286 0.000 0.826 222 A HN -0.085 7.921 8.150 -0.568 -0.196 0.442 223 I N -1.816 118.502 120.570 -0.421 0.000 2.163 223 I HA -0.528 nan 4.170 nan 0.000 0.243 223 I C 1.976 178.003 176.117 -0.149 0.000 1.085 223 I CA 2.925 64.048 61.300 -0.296 0.000 1.347 223 I CB -1.343 36.393 38.000 -0.440 0.000 1.044 223 I HN -0.122 8.128 8.210 -0.449 -0.310 0.408 224 T N 1.508 116.015 114.554 -0.078 0.000 2.737 224 T HA -0.391 nan 4.350 nan 0.000 0.269 224 T C 2.263 176.952 174.700 -0.018 0.000 1.040 224 T CA 4.956 67.067 62.100 0.018 0.000 1.142 224 T CB -0.753 68.143 68.868 0.045 0.000 0.861 224 T HN 0.048 8.235 8.240 -0.090 0.000 0.456 225 E N 1.990 122.162 120.200 -0.047 0.000 2.046 225 E HA -0.298 nan 4.350 nan 0.000 0.190 225 E C 1.572 178.143 176.600 -0.047 0.000 0.982 225 E CA 2.885 59.273 56.400 -0.019 0.000 0.800 225 E CB 0.043 29.763 29.700 0.033 0.000 0.756 225 E HN -0.279 7.805 8.360 -0.105 0.213 0.449 226 Y N 0.935 121.133 120.300 -0.171 0.000 2.128 226 Y HA -0.418 nan 4.550 nan 0.000 0.284 226 Y C 2.197 177.944 175.900 -0.255 0.000 1.154 226 Y CA 3.771 61.752 58.100 -0.198 0.000 1.149 226 Y CB 0.077 38.411 38.460 -0.211 0.000 0.976 226 Y HN 0.027 8.314 8.280 0.011 0.000 0.505 227 I N -2.344 118.095 120.570 -0.219 0.000 2.208 227 I HA -0.673 nan 4.170 nan 0.000 0.245 227 I C 1.623 177.533 176.117 -0.344 0.000 1.097 227 I CA 3.977 65.042 61.300 -0.391 0.000 1.363 227 I CB -0.355 37.535 38.000 -0.184 0.000 1.051 227 I HN 0.273 8.445 8.210 -0.062 0.000 0.413 228 Q N -0.287 119.423 119.800 -0.150 0.000 2.061 228 Q HA -0.440 nan 4.340 nan 0.000 0.204 228 Q C 2.105 178.080 176.000 -0.042 0.000 0.984 228 Q CA 3.751 59.553 55.803 -0.000 0.000 0.846 228 Q CB -0.249 28.505 28.738 0.027 0.000 0.902 228 Q HN -0.547 7.655 8.270 -0.113 0.000 0.421 229 R N -2.750 117.636 120.500 -0.190 0.000 2.127 229 R HA -0.328 nan 4.340 nan 0.000 0.238 229 R C 1.171 177.239 176.300 -0.385 0.000 1.134 229 R CA 2.806 58.757 56.100 -0.248 0.000 0.975 229 R CB -0.123 29.993 30.300 -0.306 0.000 0.865 229 R HN -0.263 7.882 8.270 -0.208 0.000 0.447 230 K N -3.026 117.021 120.400 -0.588 0.000 2.116 230 K HA -0.091 nan 4.320 nan 0.000 0.203 230 K C 2.112 178.497 176.600 -0.357 0.000 1.052 230 K CA 2.047 57.939 56.287 -0.659 0.000 0.952 230 K CB -0.037 31.909 32.500 -0.923 0.000 0.729 230 K HN -0.542 7.186 8.250 -0.631 0.142 0.446 231 K N -1.592 118.603 120.400 -0.342 0.000 2.167 231 K HA -0.157 nan 4.320 nan 0.000 0.203 231 K C 1.174 177.412 176.600 -0.603 0.000 1.052 231 K CA 2.780 58.805 56.287 -0.438 0.000 0.956 231 K CB 0.691 32.859 32.500 -0.554 0.000 0.735 231 K HN -0.561 7.477 8.250 -0.354 0.000 0.451 232 F N -1.069 118.819 119.950 -0.103 0.000 2.550 232 F HA 0.345 nan 4.527 nan 0.000 0.348 232 F C -2.343 173.402 175.800 -0.091 0.000 1.219 232 F CA -3.031 54.924 58.000 -0.074 0.000 1.203 232 F CB 0.202 39.163 39.000 -0.065 0.000 1.436 232 F HN -0.235 8.043 8.300 -0.036 0.000 0.541 233 P HA 0.103 nan 4.420 nan 0.000 0.267 233 P C -1.995 175.311 177.300 0.010 0.000 1.209 233 P CA -1.101 61.985 63.100 -0.024 0.000 0.763 233 P CB 0.198 31.886 31.700 -0.021 0.000 0.816 234 P HA -0.134 nan 4.420 nan 0.000 0.236 234 P C -1.274 176.030 177.300 0.006 0.000 1.172 234 P CA 1.184 64.284 63.100 -0.001 0.000 0.759 234 P CB 0.043 31.733 31.700 -0.016 0.000 0.843 235 D N -1.826 118.581 120.400 0.011 0.000 3.519 235 D HA -0.013 nan 4.640 nan 0.000 0.203 235 D C -0.495 175.817 176.300 0.021 0.000 1.117 235 D CA -0.329 53.679 54.000 0.014 0.000 1.295 235 D CB -0.289 40.520 40.800 0.014 0.000 0.943 235 D HN -0.409 7.872 8.370 0.011 0.096 0.220 236 N N -1.702 117.012 118.700 0.023 0.000 2.181 236 N HA 0.104 nan 4.740 nan 0.000 0.207 236 N C -0.784 174.743 175.510 0.029 0.000 1.182 236 N CA -0.502 52.564 53.050 0.026 0.000 0.893 236 N CB 1.842 40.342 38.487 0.022 0.000 1.032 236 N HN 0.118 8.512 8.380 0.022 0.000 0.513 237 S N 1.393 117.112 115.700 0.031 0.000 2.537 237 S HA -0.285 nan 4.470 nan 0.000 0.280 237 S C -1.031 173.595 174.600 0.042 0.000 1.335 237 S CA 1.051 59.276 58.200 0.041 0.000 1.025 237 S CB 0.753 63.985 63.200 0.053 0.000 0.836 237 S HN -0.614 8.141 8.310 0.029 -0.428 0.523 238 A N 4.924 127.778 122.820 0.057 0.000 2.401 238 A HA 0.216 nan 4.320 nan 0.000 0.259 238 A C -1.885 175.757 177.584 0.097 0.000 1.103 238 A CA -1.531 50.541 52.037 0.057 0.000 0.789 238 A CB -0.083 18.950 19.000 0.054 0.000 1.035 238 A HN 0.172 8.362 8.150 0.065 0.000 0.491 239 P HA 0.070 nan 4.420 nan 0.000 0.272 239 P C -1.830 175.629 177.300 0.266 0.000 1.230 239 P CA -0.346 62.815 63.100 0.101 0.000 0.788 239 P CB 0.597 32.284 31.700 -0.021 0.000 0.949 240 Y N 0.131 120.466 120.300 0.058 0.000 2.397 240 Y HA -0.127 nan 4.550 nan 0.000 0.335 240 Y C 0.890 176.868 175.900 0.131 0.000 1.213 240 Y CA 0.099 58.281 58.100 0.137 0.000 1.391 240 Y CB 0.524 39.146 38.460 0.269 0.000 1.293 240 Y HN -0.445 8.054 8.280 0.364 0.000 0.557 241 G N 0.363 109.248 108.800 0.141 0.000 2.432 241 G HA2 0.021 nan 3.960 nan 0.000 0.257 241 G HA3 0.021 nan 3.960 nan 0.000 0.257 241 G C -2.447 172.393 174.900 -0.099 0.000 1.238 241 G CA -0.418 44.693 45.100 0.017 0.000 0.838 241 G HN 0.062 8.393 8.290 0.068 0.000 0.547 242 A N 2.729 125.412 122.820 -0.228 0.000 2.303 242 A HA 0.732 nan 4.320 nan 0.000 0.317 242 A C -0.878 176.555 177.584 -0.252 0.000 1.149 242 A CA -0.598 51.109 52.037 -0.550 0.000 0.822 242 A CB 1.501 20.201 19.000 -0.500 0.000 1.131 242 A HN 0.066 8.142 8.150 -0.123 0.000 0.493 243 R N 1.429 121.817 120.500 -0.188 0.000 2.535 243 R HA 0.193 nan 4.340 nan 0.000 0.274 243 R C -2.405 173.955 176.300 0.101 0.000 1.090 243 R CA -0.590 55.491 56.100 -0.033 0.000 0.930 243 R CB 4.034 34.323 30.300 -0.018 0.000 1.223 243 R HN 0.123 8.235 8.270 -0.263 0.000 0.441 244 Y N 1.697 121.987 120.300 -0.017 0.000 2.278 244 Y HA 0.071 nan 4.550 nan 0.000 0.328 244 Y C -1.712 174.215 175.900 0.044 0.000 1.166 244 Y CA -0.223 57.904 58.100 0.045 0.000 1.211 244 Y CB 0.801 39.278 38.460 0.029 0.000 1.167 244 Y HN -0.208 8.146 8.280 0.124 0.000 0.434 245 V N 7.379 127.188 119.914 -0.176 0.000 2.323 245 V HA -0.040 nan 4.120 nan 0.000 0.244 245 V C 0.458 176.425 176.094 -0.211 0.000 1.041 245 V CA 1.993 64.210 62.300 -0.139 0.000 1.025 245 V CB 0.282 32.038 31.823 -0.112 0.000 0.656 245 V HN 0.418 8.983 8.190 -0.201 -0.496 0.451 246 G N -2.486 106.025 108.800 -0.481 0.000 2.175 246 G HA2 -0.210 nan 3.960 nan 0.000 0.182 246 G HA3 -0.210 nan 3.960 nan 0.000 0.182 246 G C -0.852 173.947 174.900 -0.168 0.000 1.003 246 G CA -0.325 44.556 45.100 -0.366 0.000 0.666 246 G HN 0.095 8.314 8.290 -0.648 -0.317 0.506 247 S N -1.599 114.001 115.700 -0.167 0.000 2.594 247 S HA 0.392 nan 4.470 nan 0.000 0.296 247 S C -0.368 174.144 174.600 -0.147 0.000 1.124 247 S CA -1.684 56.461 58.200 -0.092 0.000 1.011 247 S CB 2.820 65.981 63.200 -0.065 0.000 1.016 247 S HN -0.799 7.379 8.310 -0.220 0.000 0.485 248 M N 6.325 125.851 119.600 -0.123 0.000 2.108 248 M HA -0.357 nan 4.480 nan 0.000 0.261 248 M C 0.849 176.923 176.300 -0.377 0.000 1.066 248 M CA 4.491 59.642 55.300 -0.248 0.000 1.107 248 M CB 0.243 32.746 32.600 -0.162 0.000 1.356 248 M HN 0.326 8.795 8.290 -0.065 -0.218 0.406 249 V N -2.644 117.087 119.914 -0.305 0.000 2.343 249 V HA -0.381 nan 4.120 nan 0.000 0.247 249 V C 1.549 177.447 176.094 -0.327 0.000 1.051 249 V CA 3.868 65.913 62.300 -0.425 0.000 1.036 249 V CB -1.143 30.490 31.823 -0.317 0.000 0.654 249 V HN -0.648 7.812 8.190 -0.208 -0.394 0.451 250 A N -0.935 121.765 122.820 -0.199 0.000 1.898 250 A HA -0.352 nan 4.320 nan 0.000 0.216 250 A C 1.828 179.345 177.584 -0.111 0.000 1.181 250 A CA 3.374 55.347 52.037 -0.106 0.000 0.620 250 A CB -0.817 18.138 19.000 -0.075 0.000 0.819 250 A HN -0.407 7.635 8.150 -0.180 0.000 0.442 251 D N -0.929 119.352 120.400 -0.199 0.000 2.097 251 D HA -0.194 nan 4.640 nan 0.000 0.197 251 D C 2.670 178.811 176.300 -0.266 0.000 0.984 251 D CA 3.837 57.731 54.000 -0.178 0.000 0.826 251 D CB 0.012 40.729 40.800 -0.139 0.000 0.973 251 D HN -0.401 7.826 8.370 -0.239 0.000 0.460 252 V N 0.428 120.039 119.914 -0.507 0.000 2.407 252 V HA -0.397 nan 4.120 nan 0.000 0.248 252 V C 1.799 177.771 176.094 -0.204 0.000 1.055 252 V CA 4.602 66.649 62.300 -0.422 0.000 1.049 252 V CB -0.667 30.823 31.823 -0.555 0.000 0.662 252 V HN 0.345 8.152 8.190 -0.638 0.000 0.455 253 H N 0.218 119.132 119.070 -0.261 0.000 2.357 253 H HA -0.285 nan 4.556 nan 0.000 0.301 253 H C 1.802 177.134 175.328 0.008 0.000 1.082 253 H CA 3.797 59.821 56.048 -0.041 0.000 1.342 253 H CB 0.184 29.966 29.762 0.033 0.000 1.389 253 H HN 0.128 8.285 8.280 -0.205 0.000 0.511 254 R N -1.603 118.869 120.500 -0.047 0.000 2.081 254 R HA -0.371 nan 4.340 nan 0.000 0.235 254 R C 2.176 178.470 176.300 -0.011 0.000 1.131 254 R CA 3.935 60.019 56.100 -0.027 0.000 0.960 254 R CB -0.087 30.233 30.300 0.033 0.000 0.856 254 R HN 0.183 8.452 8.270 -0.000 0.000 0.436 255 T N 2.480 117.029 114.554 -0.008 0.000 2.788 255 T HA -0.232 nan 4.350 nan 0.000 0.268 255 T C 2.486 177.165 174.700 -0.035 0.000 1.044 255 T CA 4.741 66.855 62.100 0.022 0.000 1.139 255 T CB -0.642 68.262 68.868 0.059 0.000 0.867 255 T HN 0.025 8.178 8.240 -0.030 0.069 0.454 256 L N 0.776 121.953 121.223 -0.078 0.000 2.141 256 L HA -0.191 nan 4.340 nan 0.000 0.209 256 L C 0.964 177.755 176.870 -0.132 0.000 1.094 256 L CA 2.992 57.783 54.840 -0.081 0.000 0.763 256 L CB -0.099 41.941 42.059 -0.031 0.000 0.908 256 L HN -0.045 8.038 8.230 -0.093 0.091 0.437 257 V N -2.183 117.613 119.914 -0.197 0.000 2.500 257 V HA -0.180 nan 4.120 nan 0.000 0.243 257 V C 1.546 177.550 176.094 -0.150 0.000 1.039 257 V CA 3.336 65.527 62.300 -0.180 0.000 1.053 257 V CB 0.142 31.812 31.823 -0.255 0.000 0.695 257 V HN -0.581 7.348 8.190 -0.227 0.125 0.463 258 Y N -0.674 119.568 120.300 -0.097 0.000 2.509 258 Y HA 0.112 nan 4.550 nan 0.000 0.270 258 Y C -0.641 175.228 175.900 -0.052 0.000 1.103 258 Y CA 0.975 59.035 58.100 -0.067 0.000 1.278 258 Y CB 2.519 40.942 38.460 -0.061 0.000 1.087 258 Y HN 0.278 8.539 8.280 -0.030 0.000 0.542 259 G N -3.236 105.403 108.800 -0.269 0.000 2.705 259 G HA2 -0.425 nan 3.960 nan 0.000 0.686 259 G HA3 -0.425 nan 3.960 nan 0.000 0.686 259 G C -1.199 173.672 174.900 -0.048 0.000 1.285 259 G CA -0.385 44.608 45.100 -0.178 0.000 0.800 259 G HN -0.542 7.565 8.290 -0.138 0.100 0.611 260 G N 0.567 109.388 108.800 0.035 0.000 2.292 260 G HA2 -0.007 nan 3.960 nan 0.000 0.194 260 G HA3 -0.007 nan 3.960 nan 0.000 0.194 260 G C -3.078 171.939 174.900 0.195 0.000 1.329 260 G CA 0.079 45.258 45.100 0.132 0.000 1.100 260 G HN 0.351 8.659 8.290 0.029 0.000 0.470 261 I N -0.233 120.499 120.570 0.270 0.000 2.802 261 I HA 1.038 nan 4.170 nan 0.000 0.298 261 I C -3.009 173.288 176.117 0.301 0.000 1.176 261 I CA -2.445 59.008 61.300 0.254 0.000 1.025 261 I CB 3.958 42.105 38.000 0.246 0.000 1.243 261 I HN -0.231 8.161 8.210 0.304 0.000 0.424 262 F N 7.675 127.700 119.950 0.125 0.000 2.556 262 F HA 0.783 nan 4.527 nan 0.000 0.314 262 F C -2.813 173.061 175.800 0.123 0.000 1.106 262 F CA -1.998 56.087 58.000 0.141 0.000 0.911 262 F CB 4.310 43.377 39.000 0.113 0.000 1.190 262 F HN 0.678 9.146 8.300 0.280 0.000 0.448 263 M N 6.471 125.628 119.600 -0.739 0.000 2.267 263 M HA 0.427 nan 4.480 nan 0.000 0.289 263 M C -2.481 173.477 176.300 -0.570 0.000 1.043 263 M CA -0.510 54.482 55.300 -0.514 0.000 0.928 263 M CB 3.674 36.102 32.600 -0.286 0.000 1.613 263 M HN 0.583 8.358 8.290 -0.858 0.000 0.450 264 Y N 4.726 124.795 120.300 -0.385 0.000 2.681 264 Y HA 0.473 nan 4.550 nan 0.000 0.347 264 Y C -3.261 172.586 175.900 -0.088 0.000 1.029 264 Y CA -2.616 55.392 58.100 -0.154 0.000 1.279 264 Y CB 2.582 41.040 38.460 -0.004 0.000 1.096 264 Y HN 0.964 9.175 8.280 -0.116 0.000 0.580 265 P HA 0.071 nan 4.420 nan 0.000 0.275 265 P C -2.165 175.192 177.300 0.095 0.000 1.266 265 P CA -1.158 61.944 63.100 0.003 0.000 0.793 265 P CB 0.784 32.399 31.700 -0.141 0.000 1.074 266 A N -0.558 122.299 122.820 0.062 0.000 2.320 266 A HA 0.170 nan 4.320 nan 0.000 0.287 266 A C -0.945 176.669 177.584 0.051 0.000 1.181 266 A CA -0.733 51.340 52.037 0.060 0.000 0.831 266 A CB 0.513 19.535 19.000 0.036 0.000 1.102 266 A HN 0.144 8.318 8.150 0.040 0.000 0.513 267 N N 2.650 121.361 118.700 0.018 0.000 2.752 267 N HA 0.241 nan 4.740 nan 0.000 0.316 267 N C -0.038 175.465 175.510 -0.011 0.000 1.343 267 N CA -0.753 52.303 53.050 0.010 0.000 0.875 267 N CB 0.772 39.185 38.487 -0.122 0.000 1.120 267 N HN -0.265 8.113 8.380 -0.004 0.000 0.562 268 K N -1.818 118.567 120.400 -0.024 0.000 2.166 268 K HA -0.040 nan 4.320 nan 0.000 0.201 268 K C 1.428 178.013 176.600 -0.025 0.000 1.052 268 K CA 0.180 56.459 56.287 -0.014 0.000 0.969 268 K CB 0.981 33.476 32.500 -0.008 0.000 0.761 268 K HN -0.250 8.195 8.250 -0.039 -0.219 0.459 269 K N 1.348 121.719 120.400 -0.048 0.000 2.121 269 K HA -0.078 nan 4.320 nan 0.000 0.235 269 K C -0.832 175.741 176.600 -0.046 0.000 1.200 269 K CA -0.156 56.107 56.287 -0.041 0.000 1.115 269 K CB -1.767 30.707 32.500 -0.044 0.000 1.474 269 K HN -0.403 8.142 8.250 -0.066 -0.335 0.295 270 S N 1.797 117.485 115.700 -0.020 0.000 3.961 270 S HA -0.023 nan 4.470 nan 0.000 0.497 270 S C -1.366 173.234 174.600 0.000 0.000 0.687 270 S CA -0.095 58.102 58.200 -0.006 0.000 1.085 270 S CB -0.550 62.654 63.200 0.008 0.000 0.610 270 S HN 0.330 8.576 8.310 -0.015 0.055 0.727 271 P HA -0.066 nan 4.420 nan 0.000 0.228 271 P C -0.921 176.382 177.300 0.005 0.000 1.151 271 P CA 1.529 64.633 63.100 0.006 0.000 0.770 271 P CB -0.060 31.643 31.700 0.004 0.000 0.786 272 K N -3.274 117.127 120.400 0.001 0.000 2.387 272 K HA 0.134 nan 4.320 nan 0.000 0.203 272 K C -0.268 176.329 176.600 -0.005 0.000 1.030 272 K CA -0.472 55.812 56.287 -0.005 0.000 1.099 272 K CB 0.071 32.565 32.500 -0.011 0.000 0.863 272 K HN -0.392 7.795 8.250 0.000 0.063 0.529 273 G N -0.569 108.239 108.800 0.012 0.000 2.631 273 G HA2 -0.354 nan 3.960 nan 0.000 0.504 273 G HA3 -0.354 nan 3.960 nan 0.000 0.504 273 G C -1.584 173.301 174.900 -0.026 0.000 1.306 273 G CA -0.180 44.934 45.100 0.024 0.000 0.897 273 G HN -0.324 7.806 8.290 0.019 0.171 0.520 274 K N -0.122 120.197 120.400 -0.136 0.000 2.474 274 K HA 0.262 nan 4.320 nan 0.000 0.202 274 K C -0.393 176.053 176.600 -0.257 0.000 1.248 274 K CA -0.233 55.932 56.287 -0.203 0.000 0.946 274 K CB 2.044 34.396 32.500 -0.248 0.000 1.102 274 K HN 0.176 8.311 8.250 -0.193 0.000 0.541 275 L N 0.352 121.385 121.223 -0.316 0.000 2.417 275 L HA 0.117 nan 4.340 nan 0.000 0.268 275 L C -0.809 175.955 176.870 -0.177 0.000 1.158 275 L CA -0.402 54.304 54.840 -0.223 0.000 0.819 275 L CB 0.424 42.376 42.059 -0.178 0.000 1.112 275 L HN -0.580 7.458 8.230 -0.320 0.000 0.458 276 R N 0.668 121.031 120.500 -0.228 0.000 2.357 276 R HA 0.256 nan 4.340 nan 0.000 0.296 276 R C 0.682 176.780 176.300 -0.336 0.000 1.052 276 R CA -1.017 54.867 56.100 -0.361 0.000 0.988 276 R CB 0.059 29.904 30.300 -0.757 0.000 1.025 276 R HN 0.032 8.488 8.270 -0.205 -0.309 0.469 277 L N 6.008 127.085 121.223 -0.242 0.000 1.976 277 L HA -0.236 nan 4.340 nan 0.000 0.209 277 L C 0.643 177.445 176.870 -0.113 0.000 1.071 277 L CA 3.821 58.580 54.840 -0.134 0.000 0.746 277 L CB 0.144 42.159 42.059 -0.074 0.000 0.890 277 L HN 0.752 8.742 8.230 -0.220 0.108 0.432 278 L N -4.146 116.996 121.223 -0.135 0.000 2.093 278 L HA -0.310 nan 4.340 nan 0.000 0.208 278 L C 0.548 177.476 176.870 0.096 0.000 1.085 278 L CA 2.720 57.585 54.840 0.041 0.000 0.755 278 L CB 0.164 42.311 42.059 0.147 0.000 0.904 278 L HN -0.035 8.065 8.230 -0.218 0.000 0.435 279 Y N -11.515 108.819 120.300 0.056 0.000 2.481 279 Y HA 0.097 nan 4.550 nan 0.000 0.247 279 Y C -0.790 175.121 175.900 0.017 0.000 1.151 279 Y CA -1.261 56.862 58.100 0.039 0.000 1.238 279 Y CB 0.197 38.672 38.460 0.025 0.000 1.179 279 Y HN -0.643 7.293 8.280 -0.573 0.000 0.524 280 E N -1.036 119.159 120.200 -0.007 0.000 2.629 280 E HA 0.114 nan 4.350 nan 0.000 0.197 280 E C 1.408 177.997 176.600 -0.018 0.000 0.955 280 E CA 1.293 57.694 56.400 0.001 0.000 1.191 280 E CB 2.301 31.982 29.700 -0.032 0.000 1.175 280 E HN -0.394 7.873 8.360 -0.156 0.000 0.501 281 C N 1.130 120.409 119.300 -0.036 0.000 2.442 281 C HA -0.312 nan 4.460 nan 0.000 0.279 281 C C 1.792 176.796 174.990 0.022 0.000 1.237 281 C CA 5.050 64.068 59.018 -0.000 0.000 1.722 281 C CB -1.158 26.575 27.740 -0.011 0.000 2.056 281 C HN 0.250 8.430 8.230 -0.082 0.000 0.469 282 N N -0.315 118.400 118.700 0.025 0.000 2.069 282 N HA -0.202 nan 4.740 nan 0.000 0.191 282 N C -0.953 174.591 175.510 0.057 0.000 1.031 282 N CA 4.840 57.922 53.050 0.054 0.000 0.852 282 N CB -1.624 36.901 38.487 0.064 0.000 1.018 282 N HN 0.028 8.412 8.380 0.007 0.000 0.423 283 P HA -0.263 nan 4.420 nan 0.000 0.214 283 P C 1.282 178.622 177.300 0.067 0.000 1.163 283 P CA 3.073 66.174 63.100 0.003 0.000 0.883 283 P CB -0.186 31.475 31.700 -0.065 0.000 0.788 284 M N -3.816 115.804 119.600 0.033 0.000 2.159 284 M HA -0.283 nan 4.480 nan 0.000 0.263 284 M C 2.215 178.548 176.300 0.056 0.000 1.063 284 M CA 1.765 57.079 55.300 0.024 0.000 1.110 284 M CB -1.254 31.316 32.600 -0.050 0.000 1.374 284 M HN -0.729 7.567 8.290 0.010 0.000 0.411 285 A N -0.105 122.758 122.820 0.071 0.000 1.898 285 A HA -0.264 nan 4.320 nan 0.000 0.216 285 A C 1.697 179.335 177.584 0.090 0.000 1.181 285 A CA 3.182 55.264 52.037 0.076 0.000 0.620 285 A CB -1.049 17.999 19.000 0.080 0.000 0.819 285 A HN 0.536 8.725 8.150 0.065 0.000 0.442 286 Y N -0.902 119.401 120.300 0.004 0.000 2.293 286 Y HA -0.421 nan 4.550 nan 0.000 0.291 286 Y C 2.027 177.930 175.900 0.005 0.000 1.137 286 Y CA 4.057 62.158 58.100 0.002 0.000 1.202 286 Y CB 0.282 38.733 38.460 -0.016 0.000 0.990 286 Y HN 0.086 8.416 8.280 0.226 0.086 0.537 287 V N 0.643 120.598 119.914 0.069 0.000 2.323 287 V HA -0.499 nan 4.120 nan 0.000 0.244 287 V C 2.188 178.265 176.094 -0.027 0.000 1.041 287 V CA 4.839 67.154 62.300 0.026 0.000 1.025 287 V CB -0.759 31.145 31.823 0.135 0.000 0.656 287 V HN 0.150 8.331 8.190 0.150 0.099 0.451 288 M N -1.455 118.144 119.600 -0.002 0.000 2.086 288 M HA -0.423 nan 4.480 nan 0.000 0.261 288 M C 2.530 178.800 176.300 -0.051 0.000 1.067 288 M CA 2.629 57.922 55.300 -0.011 0.000 1.116 288 M CB -1.418 31.190 32.600 0.014 0.000 1.348 288 M HN 0.153 8.459 8.290 0.027 0.000 0.407 289 E N -0.003 120.148 120.200 -0.081 0.000 2.051 289 E HA -0.340 nan 4.350 nan 0.000 0.192 289 E C 3.052 179.560 176.600 -0.155 0.000 0.991 289 E CA 3.106 59.441 56.400 -0.109 0.000 0.799 289 E CB -0.122 29.506 29.700 -0.120 0.000 0.748 289 E HN -0.016 8.304 8.360 -0.067 0.000 0.449 290 K N -1.530 118.719 120.400 -0.250 0.000 2.211 290 K HA -0.195 nan 4.320 nan 0.000 0.203 290 K C 1.979 178.510 176.600 -0.116 0.000 1.050 290 K CA 1.934 58.091 56.287 -0.216 0.000 0.945 290 K CB -0.517 31.798 32.500 -0.309 0.000 0.732 290 K HN -0.203 7.846 8.250 -0.335 0.000 0.451 291 A N -3.704 119.062 122.820 -0.091 0.000 2.066 291 A HA -0.021 nan 4.320 nan 0.000 0.218 291 A C 0.354 177.908 177.584 -0.051 0.000 1.157 291 A CA 1.531 53.533 52.037 -0.058 0.000 0.670 291 A CB 0.102 19.079 19.000 -0.039 0.000 0.804 291 A HN 0.190 8.169 8.150 -0.100 0.111 0.453 292 G N -4.809 103.959 108.800 -0.053 0.000 2.164 292 G HA2 -0.275 nan 3.960 nan 0.000 0.212 292 G HA3 -0.275 nan 3.960 nan 0.000 0.212 292 G C -0.560 174.324 174.900 -0.027 0.000 1.031 292 G CA -0.379 44.698 45.100 -0.040 0.000 0.730 292 G HN -0.323 7.765 8.290 -0.066 0.162 0.501 293 G N -0.844 107.941 108.800 -0.024 0.000 3.108 293 G HA2 0.790 nan 3.960 nan 0.000 0.268 293 G HA3 0.790 nan 3.960 nan 0.000 0.268 293 G C -2.178 172.719 174.900 -0.004 0.000 1.361 293 G CA -1.255 43.840 45.100 -0.007 0.000 1.047 293 G HN -0.152 8.020 8.290 -0.034 0.097 0.540 294 L N -1.185 120.043 121.223 0.009 0.000 2.333 294 L HA 0.336 nan 4.340 nan 0.000 0.263 294 L C -1.935 174.946 176.870 0.018 0.000 1.014 294 L CA -0.887 53.958 54.840 0.008 0.000 0.820 294 L CB 4.311 46.373 42.059 0.006 0.000 1.352 294 L HN 0.578 8.820 8.230 0.019 0.000 0.421 295 A N -0.174 122.655 122.820 0.015 0.000 2.442 295 A HA 0.620 nan 4.320 nan 0.000 0.284 295 A C -2.244 175.344 177.584 0.007 0.000 1.058 295 A CA -0.489 51.564 52.037 0.026 0.000 0.738 295 A CB 2.179 21.204 19.000 0.043 0.000 1.242 295 A HN 0.033 8.188 8.150 0.009 0.000 0.421 296 T N 4.076 118.623 114.554 -0.012 0.000 2.887 296 T HA 0.698 nan 4.350 nan 0.000 0.292 296 T C -0.664 173.996 174.700 -0.066 0.000 1.087 296 T CA -2.040 60.032 62.100 -0.048 0.000 1.009 296 T CB 3.288 72.109 68.868 -0.079 0.000 1.203 296 T HN 0.682 8.919 8.240 -0.005 0.000 0.518 297 T N -1.072 113.420 114.554 -0.104 0.000 3.105 297 T HA 0.504 nan 4.350 nan 0.000 0.253 297 T C 1.629 176.175 174.700 -0.256 0.000 1.047 297 T CA -1.652 60.374 62.100 -0.123 0.000 0.944 297 T CB 0.197 69.010 68.868 -0.092 0.000 1.016 297 T HN 0.288 8.464 8.240 -0.107 0.000 0.544 298 G N 2.023 110.596 108.800 -0.379 0.000 2.383 298 G HA2 -0.413 nan 3.960 nan 0.000 0.229 298 G HA3 -0.413 nan 3.960 nan 0.000 0.229 298 G C -0.318 174.191 174.900 -0.653 0.000 1.089 298 G CA 1.501 46.079 45.100 -0.870 0.000 0.640 298 G HN 0.134 8.183 8.290 -0.266 0.080 0.510 299 K N 1.022 121.203 120.400 -0.364 0.000 2.253 299 K HA 0.052 nan 4.320 nan 0.000 0.225 299 K C 0.394 176.916 176.600 -0.131 0.000 1.037 299 K CA 0.800 56.961 56.287 -0.209 0.000 0.928 299 K CB 0.963 33.378 32.500 -0.142 0.000 1.057 299 K HN -0.442 7.502 8.250 -0.303 0.125 0.462 300 E N -0.428 119.713 120.200 -0.099 0.000 2.446 300 E HA 0.186 nan 4.350 nan 0.000 0.251 300 E C -1.912 174.655 176.600 -0.054 0.000 1.087 300 E CA -1.932 54.431 56.400 -0.061 0.000 0.937 300 E CB 1.991 31.667 29.700 -0.040 0.000 1.254 300 E HN -0.511 7.789 8.360 -0.101 0.000 0.479 301 A N -2.467 120.336 122.820 -0.028 0.000 2.354 301 A HA 0.243 nan 4.320 nan 0.000 0.269 301 A C 1.449 179.032 177.584 -0.002 0.000 1.109 301 A CA -0.469 51.560 52.037 -0.014 0.000 0.800 301 A CB 0.927 19.927 19.000 0.000 0.000 1.045 301 A HN 0.185 8.323 8.150 -0.021 0.000 0.489 302 V N 3.683 123.601 119.914 0.007 0.000 2.343 302 V HA -0.371 nan 4.120 nan 0.000 0.247 302 V C 1.847 177.965 176.094 0.039 0.000 1.051 302 V CA 4.176 66.487 62.300 0.018 0.000 1.036 302 V CB -0.424 31.416 31.823 0.029 0.000 0.654 302 V HN 0.246 8.440 8.190 0.007 0.000 0.451 303 L N -3.683 117.575 121.223 0.057 0.000 2.456 303 L HA -0.329 nan 4.340 nan 0.000 0.224 303 L C 1.032 177.946 176.870 0.072 0.000 1.148 303 L CA 2.413 57.305 54.840 0.086 0.000 0.825 303 L CB -0.945 41.183 42.059 0.116 0.000 0.937 303 L HN -0.008 8.253 8.230 0.051 0.000 0.450 304 D N -2.641 117.786 120.400 0.045 0.000 2.350 304 D HA -0.044 nan 4.640 nan 0.000 0.213 304 D C 0.280 176.592 176.300 0.020 0.000 1.031 304 D CA 1.006 55.026 54.000 0.033 0.000 0.861 304 D CB 0.471 41.284 40.800 0.021 0.000 0.926 304 D HN -0.754 7.592 8.370 0.034 0.045 0.520 305 I N 1.882 122.462 120.570 0.017 0.000 2.668 305 I HA -0.276 nan 4.170 nan 0.000 0.285 305 I C -0.837 175.283 176.117 0.005 0.000 1.168 305 I CA 0.998 62.302 61.300 0.005 0.000 1.424 305 I CB 0.218 38.218 38.000 0.001 0.000 1.377 305 I HN -0.795 7.384 8.210 0.023 0.045 0.560 306 V N 7.832 127.743 119.914 -0.005 0.000 2.406 306 V HA 0.097 nan 4.120 nan 0.000 0.272 306 V C -1.598 174.485 176.094 -0.019 0.000 1.043 306 V CA -3.117 59.174 62.300 -0.014 0.000 0.915 306 V CB -0.238 31.574 31.823 -0.018 0.000 0.988 306 V HN 0.129 8.315 8.190 -0.007 0.000 0.466 307 P HA 0.118 nan 4.420 nan 0.000 0.271 307 P C -1.341 175.939 177.300 -0.033 0.000 1.216 307 P CA -0.256 62.828 63.100 -0.027 0.000 0.776 307 P CB 0.965 32.649 31.700 -0.027 0.000 0.881 308 T N 2.846 117.383 114.554 -0.027 0.000 3.056 308 T HA 0.153 nan 4.350 nan 0.000 0.243 308 T C -0.638 174.046 174.700 -0.026 0.000 0.995 308 T CA 1.025 63.110 62.100 -0.025 0.000 1.091 308 T CB 1.214 70.071 68.868 -0.018 0.000 0.990 308 T HN 0.359 8.949 8.240 -0.023 -0.363 0.464 309 D N 0.553 120.939 120.400 -0.024 0.000 2.457 309 D HA 0.281 nan 4.640 nan 0.000 0.240 309 D C 0.717 176.994 176.300 -0.038 0.000 1.041 309 D CA -2.006 51.978 54.000 -0.026 0.000 0.861 309 D CB 2.075 42.873 40.800 -0.003 0.000 1.394 309 D HN -0.683 7.903 8.370 -0.021 -0.228 0.473 310 I N -2.307 118.211 120.570 -0.087 0.000 2.676 310 I HA -0.052 nan 4.170 nan 0.000 0.259 310 I C 0.182 176.269 176.117 -0.051 0.000 1.194 310 I CA 1.856 63.087 61.300 -0.115 0.000 1.473 310 I CB 0.096 37.947 38.000 -0.249 0.000 1.096 310 I HN 0.383 8.528 8.210 -0.108 0.000 0.443 311 H N -2.745 116.353 119.070 0.046 0.000 2.505 311 H HA 0.265 nan 4.556 nan 0.000 0.286 311 H C -0.603 174.688 175.328 -0.062 0.000 1.072 311 H CA -2.128 53.936 56.048 0.027 0.000 1.141 311 H CB -0.725 29.091 29.762 0.090 0.000 1.550 311 H HN -0.710 7.973 8.280 0.018 -0.392 0.547 312 Q N 1.766 121.584 119.800 0.030 0.000 2.283 312 Q HA -0.232 nan 4.340 nan 0.000 0.301 312 Q C -0.990 174.970 176.000 -0.067 0.000 1.063 312 Q CA 0.650 56.443 55.803 -0.017 0.000 0.952 312 Q CB 0.811 29.534 28.738 -0.024 0.000 1.166 312 Q HN -0.933 7.275 8.270 0.025 0.076 0.381 313 R N 4.559 125.026 120.500 -0.055 0.000 2.500 313 R HA 0.543 nan 4.340 nan 0.000 0.275 313 R C -0.972 175.292 176.300 -0.060 0.000 1.051 313 R CA -0.599 55.456 56.100 -0.075 0.000 1.088 313 R CB 1.086 31.351 30.300 -0.057 0.000 1.063 313 R HN 0.280 8.530 8.270 -0.033 0.000 0.511 314 A N 2.661 125.443 122.820 -0.063 0.000 2.549 314 A HA 0.523 nan 4.320 nan 0.000 0.297 314 A C -3.554 174.015 177.584 -0.025 0.000 1.061 314 A CA -2.463 49.551 52.037 -0.039 0.000 0.690 314 A CB 2.285 21.264 19.000 -0.035 0.000 1.287 314 A HN 0.644 8.745 8.150 -0.083 0.000 0.402 315 P HA 0.366 nan 4.420 nan 0.000 0.274 315 P C -1.735 175.576 177.300 0.019 0.000 1.231 315 P CA -0.624 62.488 63.100 0.020 0.000 0.790 315 P CB 0.695 32.395 31.700 -0.000 0.000 0.951 316 I N 1.382 121.985 120.570 0.055 0.000 2.692 316 I HA 0.340 nan 4.170 nan 0.000 0.293 316 I C -2.312 173.836 176.117 0.052 0.000 1.200 316 I CA -0.742 60.598 61.300 0.067 0.000 1.036 316 I CB 4.250 42.331 38.000 0.135 0.000 1.258 316 I HN 0.201 8.463 8.210 0.087 0.000 0.421 317 I N 7.373 127.962 120.570 0.031 0.000 2.534 317 I HA 0.800 nan 4.170 nan 0.000 0.288 317 I C -2.252 173.902 176.117 0.062 0.000 1.077 317 I CA -0.731 60.574 61.300 0.007 0.000 1.051 317 I CB 2.807 40.774 38.000 -0.055 0.000 1.234 317 I HN 0.677 8.902 8.210 0.025 0.000 0.425 318 L N 2.437 123.741 121.223 0.134 0.000 2.465 318 L HA 0.966 nan 4.340 nan 0.000 0.257 318 L C -1.725 175.230 176.870 0.143 0.000 0.988 318 L CA -1.568 53.350 54.840 0.132 0.000 0.827 318 L CB 3.117 45.274 42.059 0.163 0.000 1.397 318 L HN 0.849 9.183 8.230 0.173 0.000 0.410 319 G N -1.678 107.178 108.800 0.094 0.000 2.351 319 G HA2 0.019 nan 3.960 nan 0.000 0.279 319 G HA3 0.019 nan 3.960 nan 0.000 0.279 319 G C -2.186 172.748 174.900 0.057 0.000 1.297 319 G CA 0.716 45.871 45.100 0.093 0.000 0.886 319 G HN 0.102 8.432 8.290 0.067 0.000 0.493 320 S N 1.321 117.054 115.700 0.057 0.000 2.558 320 S HA 0.186 nan 4.470 nan 0.000 0.288 320 S C -0.587 174.038 174.600 0.042 0.000 1.318 320 S CA -0.284 57.938 58.200 0.036 0.000 1.056 320 S CB -0.701 62.520 63.200 0.034 0.000 0.853 320 S HN -0.061 8.295 8.310 0.075 0.000 0.505 321 P HA -0.263 nan 4.420 nan 0.000 0.216 321 P C 1.448 178.772 177.300 0.041 0.000 1.153 321 P CA 2.810 65.926 63.100 0.026 0.000 0.858 321 P CB 0.227 31.936 31.700 0.015 0.000 0.789 322 E N -0.930 119.303 120.200 0.055 0.000 2.028 322 E HA -0.383 nan 4.350 nan 0.000 0.191 322 E C 2.379 179.044 176.600 0.108 0.000 0.988 322 E CA 3.529 59.974 56.400 0.074 0.000 0.799 322 E CB -0.471 29.276 29.700 0.079 0.000 0.755 322 E HN -0.073 8.317 8.360 0.049 0.000 0.447 323 D N -0.400 120.087 120.400 0.145 0.000 2.123 323 D HA -0.233 nan 4.640 nan 0.000 0.196 323 D C 2.558 178.911 176.300 0.089 0.000 0.992 323 D CA 3.053 57.180 54.000 0.212 0.000 0.833 323 D CB -0.338 40.634 40.800 0.287 0.000 0.954 323 D HN -0.312 8.138 8.370 0.133 0.000 0.455 324 V N -0.286 119.650 119.914 0.037 0.000 2.427 324 V HA -0.350 nan 4.120 nan 0.000 0.248 324 V C 2.261 178.343 176.094 -0.020 0.000 1.051 324 V CA 4.431 66.713 62.300 -0.030 0.000 1.048 324 V CB -0.770 31.051 31.823 -0.003 0.000 0.666 324 V HN -0.188 8.039 8.190 0.062 0.000 0.456 325 T N 2.041 116.608 114.554 0.021 0.000 2.746 325 T HA -0.371 nan 4.350 nan 0.000 0.267 325 T C 1.570 176.300 174.700 0.050 0.000 1.039 325 T CA 5.213 67.332 62.100 0.032 0.000 1.142 325 T CB -0.665 68.227 68.868 0.039 0.000 0.866 325 T HN 0.188 8.449 8.240 0.034 0.000 0.444 326 E N 1.882 122.133 120.200 0.086 0.000 2.070 326 E HA -0.409 nan 4.350 nan 0.000 0.197 326 E C 2.065 178.728 176.600 0.105 0.000 1.004 326 E CA 3.258 59.742 56.400 0.139 0.000 0.805 326 E CB -0.179 29.695 29.700 0.289 0.000 0.744 326 E HN -0.239 8.181 8.360 0.100 0.000 0.451 327 L N -0.615 120.568 121.223 -0.067 0.000 2.131 327 L HA -0.238 nan 4.340 nan 0.000 0.210 327 L C 1.781 178.694 176.870 0.071 0.000 1.092 327 L CA 2.739 57.476 54.840 -0.171 0.000 0.759 327 L CB -0.356 41.407 42.059 -0.495 0.000 0.903 327 L HN -0.588 7.561 8.230 -0.135 0.000 0.435 328 L N -2.189 119.085 121.223 0.084 0.000 2.109 328 L HA -0.481 nan 4.340 nan 0.000 0.207 328 L C 1.807 178.757 176.870 0.133 0.000 1.086 328 L CA 3.409 58.331 54.840 0.137 0.000 0.760 328 L CB -0.482 41.607 42.059 0.050 0.000 0.910 328 L HN -0.110 8.044 8.230 0.025 0.092 0.437 329 E N 0.180 120.435 120.200 0.091 0.000 2.106 329 E HA -0.335 nan 4.350 nan 0.000 0.192 329 E C 2.374 179.034 176.600 0.100 0.000 0.984 329 E CA 2.971 59.422 56.400 0.084 0.000 0.806 329 E CB -0.829 28.910 29.700 0.065 0.000 0.750 329 E HN 0.066 8.472 8.360 0.077 0.000 0.458 330 I N 0.801 121.425 120.570 0.090 0.000 2.286 330 I HA -0.549 nan 4.170 nan 0.000 0.248 330 I C 2.026 178.166 176.117 0.040 0.000 1.115 330 I CA 4.147 65.492 61.300 0.075 0.000 1.392 330 I CB -0.347 37.664 38.000 0.018 0.000 1.065 330 I HN -0.259 8.003 8.210 0.086 0.000 0.418 331 Y N -0.813 119.494 120.300 0.011 0.000 2.114 331 Y HA -0.562 nan 4.550 nan 0.000 0.284 331 Y C 2.868 178.797 175.900 0.048 0.000 1.143 331 Y CA 4.543 62.631 58.100 -0.020 0.000 1.135 331 Y CB -0.418 38.014 38.460 -0.048 0.000 0.980 331 Y HN -0.093 8.181 8.280 0.140 0.090 0.499 332 Q N -1.567 118.365 119.800 0.219 0.000 2.124 332 Q HA -0.373 nan 4.340 nan 0.000 0.202 332 Q C 2.161 178.238 176.000 0.129 0.000 0.977 332 Q CA 2.866 58.756 55.803 0.144 0.000 0.850 332 Q CB -0.109 28.688 28.738 0.098 0.000 0.901 332 Q HN 0.019 8.419 8.270 0.217 0.000 0.429 333 K N -0.810 119.674 120.400 0.140 0.000 2.585 333 K HA -0.265 nan 4.320 nan 0.000 0.194 333 K C 0.596 177.240 176.600 0.072 0.000 1.037 333 K CA 1.790 58.128 56.287 0.085 0.000 0.964 333 K CB -0.023 32.519 32.500 0.069 0.000 0.787 333 K HN -0.143 8.196 8.250 0.149 0.000 0.488 334 H N -3.512 115.562 119.070 0.006 0.000 2.575 334 H HA 0.145 nan 4.556 nan 0.000 0.256 334 H C -1.540 173.802 175.328 0.023 0.000 1.162 334 H CA -0.643 55.405 56.048 -0.001 0.000 0.969 334 H CB 0.529 30.273 29.762 -0.030 0.000 1.796 334 H HN -0.413 7.849 8.280 0.268 0.179 0.607 335 A N 0.000 122.899 122.820 0.132 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.092 52.037 0.092 0.000 0.836 335 A CB 0.000 19.049 19.000 0.081 0.000 0.831 335 A HN 0.000 8.161 8.150 0.109 0.054 0.486