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 3imf_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKEKVVIIT GGSSGXGKGX ATRFAKEGAR VVITGRTKEK LEEAKLEIEQ DATA SEQUENCE FPGQILTVQX DVRNTDDIQK XIEQIDEKFG RIDILINNAA GNFICPAEDL DATA SEQUENCE SVNGWNSVIN IVLNGTFYCS QAIGKYWIEK GIKGNIINXV ATYAWDAGPG DATA SEQUENCE VIHSAAAKAG VLAXTKTLAV EWGRKYGIRV NAIAPGPIER XXXXXXXXXX DATA SEQUENCE XXXAKRTIQS VPLGRLGTPE EIAGLAYYLC SDEAAYINGT CXTXDGGQHL DATA SEQUENCE HQYP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.613 177.584 0.049 0.000 1.274 0 A CA 0.000 52.055 52.037 0.030 0.000 0.836 0 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 E N 1.444 121.666 120.200 0.037 0.000 2.463 3 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 3 E C -0.598 176.009 176.600 0.012 0.000 1.041 3 E CA 0.018 56.431 56.400 0.021 0.000 0.879 3 E CB 0.789 30.501 29.700 0.020 0.000 0.997 3 E HN 0.129 nan 8.360 nan 0.000 0.478 4 K N 0.969 121.378 120.400 0.015 0.000 2.095 4 K HA 0.455 4.774 4.320 -0.000 0.000 0.252 4 K C -0.621 175.947 176.600 -0.054 0.000 0.977 4 K CA -0.600 55.687 56.287 -0.001 0.000 0.900 4 K CB 2.375 34.887 32.500 0.020 0.000 1.060 4 K HN -0.188 nan 8.250 nan 0.000 0.449 5 V N 2.440 122.322 119.914 -0.053 0.000 2.444 5 V HA 0.263 4.383 4.120 -0.000 0.000 0.294 5 V C -0.683 175.371 176.094 -0.068 0.000 1.022 5 V CA -0.900 61.340 62.300 -0.101 0.000 0.850 5 V CB 1.703 33.504 31.823 -0.038 0.000 0.992 5 V HN 0.432 nan 8.190 nan 0.000 0.426 6 V N 6.403 126.238 119.914 -0.132 0.000 2.448 6 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 6 V C -0.182 175.834 176.094 -0.130 0.000 1.025 6 V CA -0.483 61.696 62.300 -0.201 0.000 0.859 6 V CB 1.882 33.431 31.823 -0.457 0.000 0.988 6 V HN 0.681 nan 8.190 nan 0.000 0.431 7 I N 5.813 126.329 120.570 -0.090 0.000 2.336 7 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 7 I C -0.573 175.508 176.117 -0.061 0.000 0.991 7 I CA -0.254 61.011 61.300 -0.058 0.000 1.227 7 I CB 1.423 39.391 38.000 -0.054 0.000 1.366 7 I HN 0.446 nan 8.210 nan 0.000 0.466 8 I N 5.608 126.155 120.570 -0.038 0.000 2.439 8 I HA 0.196 4.365 4.170 -0.000 0.000 0.283 8 I C 0.388 176.505 176.117 -0.001 0.000 1.023 8 I CA -0.537 60.755 61.300 -0.014 0.000 1.100 8 I CB 1.883 39.887 38.000 0.007 0.000 1.238 8 I HN 0.564 nan 8.210 nan 0.000 0.445 9 T N 1.616 116.170 114.554 0.001 0.000 2.913 9 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 9 T C 1.125 175.834 174.700 0.014 0.000 1.029 9 T CA 0.215 62.318 62.100 0.004 0.000 1.104 9 T CB 1.442 70.311 68.868 0.001 0.000 0.964 9 T HN 1.053 nan 8.240 nan 0.000 0.532 10 G N 1.498 110.307 108.800 0.014 0.000 2.273 10 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.280 10 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.280 10 G C 0.778 175.692 174.900 0.023 0.000 1.047 10 G CA 0.075 45.186 45.100 0.019 0.000 0.869 10 G HN 1.486 nan 8.290 nan 0.000 0.502 11 G N -0.345 108.468 108.800 0.021 0.000 3.088 11 G HA2 0.336 4.296 3.960 -0.000 0.000 0.212 11 G HA3 0.336 4.296 3.960 -0.000 0.000 0.212 11 G C 1.521 176.436 174.900 0.025 0.000 1.173 11 G CA 1.317 46.434 45.100 0.027 0.000 0.779 11 G HN 1.407 nan 8.290 nan 0.000 0.540 12 S N -0.397 115.315 115.700 0.020 0.000 2.548 12 S HA 0.295 4.765 4.470 -0.000 0.000 0.215 12 S C 0.976 175.586 174.600 0.018 0.000 0.976 12 S CA 0.447 58.657 58.200 0.017 0.000 0.908 12 S CB 0.083 63.290 63.200 0.012 0.000 0.781 12 S HN 0.559 nan 8.310 nan 0.000 0.519 13 S N -0.794 114.919 115.700 0.022 0.000 2.656 13 S HA 0.755 5.225 4.470 -0.000 0.000 0.273 13 S C 0.370 174.986 174.600 0.027 0.000 1.168 13 S CA -0.394 57.820 58.200 0.022 0.000 0.817 13 S CB 0.696 63.908 63.200 0.021 0.000 1.146 13 S HN 1.514 nan 8.310 nan 0.000 0.475 17 K N 1.037 121.465 120.400 0.046 0.000 2.097 17 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 17 K C 1.661 178.288 176.600 0.045 0.000 1.050 17 K CA 1.062 57.373 56.287 0.041 0.000 0.938 17 K CB -0.489 32.027 32.500 0.027 0.000 0.718 17 K HN 0.325 nan 8.250 nan 0.000 0.442 21 T N 0.532 115.123 114.554 0.062 0.000 2.746 21 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 21 T C 2.008 176.699 174.700 -0.015 0.000 1.039 21 T CA 1.935 64.044 62.100 0.015 0.000 1.142 21 T CB -0.231 68.637 68.868 -0.001 0.000 0.866 21 T HN 0.435 nan 8.240 nan 0.000 0.444 22 R N 0.705 121.177 120.500 -0.048 0.000 2.066 22 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 22 R C 1.916 178.091 176.300 -0.208 0.000 1.131 22 R CA 1.455 57.443 56.100 -0.188 0.000 0.955 22 R CB -1.078 29.043 30.300 -0.298 0.000 0.851 22 R HN 0.381 nan 8.270 nan 0.000 0.432 23 F N 0.320 120.263 119.950 -0.012 0.000 2.171 23 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 23 F C 2.351 178.148 175.800 -0.006 0.000 1.090 23 F CA 1.373 59.394 58.000 0.034 0.000 1.293 23 F CB -0.650 38.395 39.000 0.074 0.000 1.013 23 F HN 0.200 nan 8.300 nan 0.000 0.486 24 A N -0.170 122.723 122.820 0.122 0.000 1.929 24 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 24 A C 2.172 179.759 177.584 0.005 0.000 1.176 24 A CA 1.268 53.318 52.037 0.022 0.000 0.628 24 A CB -0.513 18.465 19.000 -0.038 0.000 0.816 24 A HN 0.301 nan 8.150 nan 0.000 0.444 25 K N -0.177 120.210 120.400 -0.022 0.000 2.211 25 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 25 K C 1.037 177.617 176.600 -0.034 0.000 1.050 25 K CA 1.074 57.339 56.287 -0.037 0.000 0.945 25 K CB 0.024 32.476 32.500 -0.080 0.000 0.732 25 K HN 0.388 nan 8.250 nan 0.000 0.451 26 E N -0.431 119.740 120.200 -0.048 0.000 2.489 26 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 26 E C 0.962 177.621 176.600 0.099 0.000 1.057 26 E CA 0.474 56.862 56.400 -0.019 0.000 0.866 26 E CB 0.761 30.411 29.700 -0.083 0.000 0.916 26 E HN 0.488 nan 8.360 nan 0.000 0.500 27 G N 1.166 110.041 108.800 0.125 0.000 2.157 27 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 27 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 27 G C 0.552 175.573 174.900 0.202 0.000 0.979 27 G CA 0.210 45.433 45.100 0.204 0.000 0.650 27 G HN 0.521 nan 8.290 nan 0.000 0.529 28 A N 0.043 122.959 122.820 0.159 0.000 2.313 28 A HA 0.737 5.057 4.320 -0.000 0.000 0.261 28 A C 0.773 178.356 177.584 -0.003 0.000 1.090 28 A CA -0.203 51.894 52.037 0.101 0.000 0.807 28 A CB 0.399 19.489 19.000 0.151 0.000 1.055 28 A HN 0.347 nan 8.150 nan 0.000 0.492 29 R N 0.116 120.535 120.500 -0.136 0.000 2.390 29 R HA 0.459 4.799 4.340 -0.000 0.000 0.291 29 R C -0.919 175.240 176.300 -0.234 0.000 1.070 29 R CA -0.339 55.559 56.100 -0.335 0.000 1.014 29 R CB 0.537 30.295 30.300 -0.904 0.000 1.007 29 R HN 0.380 nan 8.270 nan 0.000 0.466 30 V N 3.039 122.863 119.914 -0.150 0.000 2.540 30 V HA 0.368 4.488 4.120 -0.000 0.000 0.302 30 V C -0.154 175.944 176.094 0.007 0.000 1.035 30 V CA -0.940 61.322 62.300 -0.064 0.000 0.873 30 V CB 2.313 34.121 31.823 -0.025 0.000 0.992 30 V HN 0.390 nan 8.190 nan 0.000 0.428 31 V N 6.179 126.105 119.914 0.020 0.000 2.357 31 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 31 V C -0.137 175.966 176.094 0.015 0.000 1.018 31 V CA -0.430 61.903 62.300 0.054 0.000 0.841 31 V CB 1.430 33.295 31.823 0.070 0.000 0.991 31 V HN 0.800 nan 8.190 nan 0.000 0.437 32 I N 2.602 123.183 120.570 0.018 0.000 2.441 32 I HA 0.881 5.051 4.170 -0.000 0.000 0.295 32 I C 0.150 176.271 176.117 0.006 0.000 0.994 32 I CA -0.277 61.029 61.300 0.010 0.000 1.144 32 I CB 2.205 40.213 38.000 0.014 0.000 1.314 32 I HN 0.633 nan 8.210 nan 0.000 0.445 33 T N 1.931 116.487 114.554 0.003 0.000 2.940 33 T HA 0.949 5.299 4.350 -0.000 0.000 0.288 33 T C -0.093 174.610 174.700 0.004 0.000 1.033 33 T CA -0.450 61.650 62.100 -0.000 0.000 1.033 33 T CB 1.826 70.691 68.868 -0.005 0.000 1.079 33 T HN 1.248 nan 8.240 nan 0.000 0.496 34 G N 0.315 109.117 108.800 0.003 0.000 2.441 34 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 34 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 34 G C -0.369 174.534 174.900 0.004 0.000 1.393 34 G CA -0.808 44.295 45.100 0.006 0.000 0.796 34 G HN 0.663 nan 8.290 nan 0.000 0.494 35 R N -0.804 119.699 120.500 0.005 0.000 2.237 35 R HA 0.279 4.619 4.340 -0.000 0.000 0.195 35 R C 1.312 177.612 176.300 0.001 0.000 0.956 35 R CA 1.269 57.371 56.100 0.003 0.000 1.029 35 R CB 0.236 30.539 30.300 0.005 0.000 0.972 35 R HN 0.760 nan 8.270 nan 0.000 0.493 36 T N -2.231 112.324 114.554 0.002 0.000 2.792 36 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 36 T C 0.761 175.462 174.700 0.000 0.000 0.990 36 T CA -0.841 61.259 62.100 0.001 0.000 0.960 36 T CB 1.867 70.735 68.868 0.001 0.000 0.939 36 T HN 0.098 nan 8.240 nan 0.000 0.439 37 K N 2.123 122.522 120.400 -0.001 0.000 2.001 37 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 37 K C 2.080 178.680 176.600 -0.000 0.000 1.050 37 K CA 2.172 58.458 56.287 -0.001 0.000 0.934 37 K CB -0.098 32.400 32.500 -0.003 0.000 0.718 37 K HN 0.829 nan 8.250 nan 0.000 0.443 38 E N 1.259 121.459 120.200 0.000 0.000 2.085 38 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 38 E C 1.779 178.380 176.600 0.002 0.000 0.994 38 E CA 1.431 57.831 56.400 0.001 0.000 0.801 38 E CB -0.328 29.373 29.700 0.001 0.000 0.743 38 E HN 0.415 nan 8.360 nan 0.000 0.453 39 K N 0.645 121.047 120.400 0.003 0.000 2.057 39 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 39 K C 2.527 179.130 176.600 0.005 0.000 1.049 39 K CA 1.056 57.346 56.287 0.005 0.000 0.931 39 K CB -0.224 32.279 32.500 0.006 0.000 0.714 39 K HN 0.093 nan 8.250 nan 0.000 0.440 40 L N 1.167 122.392 121.223 0.004 0.000 2.017 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 40 L C 2.261 179.132 176.870 0.003 0.000 1.073 40 L CA 1.446 56.288 54.840 0.004 0.000 0.745 40 L CB -0.353 41.708 42.059 0.003 0.000 0.894 40 L HN 0.225 nan 8.230 nan 0.000 0.432 41 E N -0.218 119.983 120.200 0.002 0.000 2.110 41 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 41 E C 2.085 178.686 176.600 0.001 0.000 0.988 41 E CA 1.207 57.608 56.400 0.001 0.000 0.804 41 E CB -0.023 29.678 29.700 0.001 0.000 0.745 41 E HN 0.535 nan 8.360 nan 0.000 0.458 42 E N 0.582 120.784 120.200 0.002 0.000 2.072 42 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 42 E C 2.154 178.755 176.600 0.002 0.000 0.985 42 E CA 0.787 57.188 56.400 0.002 0.000 0.801 42 E CB -0.105 29.598 29.700 0.004 0.000 0.750 42 E HN 0.212 nan 8.360 nan 0.000 0.452 43 A N 2.055 124.877 122.820 0.003 0.000 1.883 43 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 43 A C 2.092 179.675 177.584 -0.001 0.000 1.186 43 A CA 1.838 53.877 52.037 0.004 0.000 0.624 43 A CB -0.470 18.535 19.000 0.008 0.000 0.822 43 A HN 0.094 nan 8.150 nan 0.000 0.444 44 K N -0.363 120.036 120.400 -0.002 0.000 2.020 44 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 44 K C 1.929 178.521 176.600 -0.014 0.000 1.050 44 K CA 1.737 58.019 56.287 -0.009 0.000 0.929 44 K CB -0.373 32.124 32.500 -0.005 0.000 0.714 44 K HN 0.459 nan 8.250 nan 0.000 0.443 45 L N 0.731 121.950 121.223 -0.007 0.000 2.079 45 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 45 L C 2.684 179.549 176.870 -0.008 0.000 1.081 45 L CA 1.626 56.462 54.840 -0.006 0.000 0.752 45 L CB -0.374 41.684 42.059 -0.001 0.000 0.896 45 L HN 0.439 nan 8.230 nan 0.000 0.433 46 E N 0.746 120.942 120.200 -0.006 0.000 2.107 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 46 E C 2.105 178.698 176.600 -0.012 0.000 0.982 46 E CA 1.398 57.794 56.400 -0.006 0.000 0.809 46 E CB 0.071 29.770 29.700 -0.002 0.000 0.756 46 E HN 0.686 nan 8.360 nan 0.000 0.459 47 I N -1.913 118.647 120.570 -0.017 0.000 3.708 47 I HA 0.208 4.378 4.170 -0.000 0.000 0.302 47 I C 0.759 176.845 176.117 -0.053 0.000 1.255 47 I CA -0.275 61.009 61.300 -0.026 0.000 1.362 47 I CB 0.027 38.018 38.000 -0.016 0.000 1.100 47 I HN -0.123 nan 8.210 nan 0.000 0.434 48 E N 2.413 122.573 120.200 -0.067 0.000 2.417 48 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 48 E C 0.493 177.027 176.600 -0.110 0.000 1.000 48 E CA 0.025 56.351 56.400 -0.123 0.000 0.919 48 E CB 0.628 30.267 29.700 -0.101 0.000 0.955 48 E HN 0.359 nan 8.360 nan 0.000 0.455 49 Q N 3.265 122.958 119.800 -0.178 0.000 2.391 49 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 49 Q C -0.218 175.827 176.000 0.076 0.000 0.908 49 Q CA 0.457 56.233 55.803 -0.045 0.000 0.920 49 Q CB 0.345 29.091 28.738 0.014 0.000 1.056 49 Q HN 0.514 nan 8.270 nan 0.000 0.523 50 F N -1.961 118.001 119.950 0.021 0.000 2.713 50 F HA 0.624 5.151 4.527 -0.000 0.000 0.311 50 F C -3.104 172.716 175.800 0.033 0.000 1.141 50 F CA -3.288 54.726 58.000 0.024 0.000 0.939 50 F CB 0.432 39.444 39.000 0.021 0.000 1.325 50 F HN -0.312 nan 8.300 nan 0.000 0.453 51 P HA 0.316 nan 4.420 nan 0.000 0.267 51 P C 0.639 178.098 177.300 0.266 0.000 1.209 51 P CA 1.331 64.553 63.100 0.204 0.000 0.763 51 P CB 0.787 32.584 31.700 0.162 0.000 0.816 52 G N 2.469 111.357 108.800 0.148 0.000 2.159 52 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 52 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 52 G C 0.976 175.993 174.900 0.196 0.000 0.977 52 G CA 0.421 45.636 45.100 0.193 0.000 0.652 52 G HN 0.576 nan 8.290 nan 0.000 0.531 53 Q N -0.708 119.031 119.800 -0.103 0.000 2.123 53 Q HA 0.131 4.471 4.340 -0.000 0.000 0.199 53 Q C 0.971 176.885 176.000 -0.143 0.000 0.966 53 Q CA 0.814 56.378 55.803 -0.398 0.000 0.845 53 Q CB 0.011 28.020 28.738 -1.215 0.000 0.907 53 Q HN 0.521 nan 8.270 nan 0.000 0.439 54 I N 2.059 122.592 120.570 -0.061 0.000 2.377 54 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 54 I C -0.645 175.528 176.117 0.093 0.000 0.987 54 I CA -0.909 60.395 61.300 0.007 0.000 1.185 54 I CB 1.332 39.312 38.000 -0.033 0.000 1.341 54 I HN 0.119 nan 8.210 nan 0.000 0.455 55 L N 7.090 128.395 121.223 0.138 0.000 2.298 55 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 55 L C 0.284 177.184 176.870 0.050 0.000 1.013 55 L CA 0.029 54.930 54.840 0.102 0.000 0.824 55 L CB 1.416 43.556 42.059 0.134 0.000 1.221 55 L HN 0.765 nan 8.230 nan 0.000 0.418 56 T N 2.211 116.778 114.554 0.021 0.000 2.875 56 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 56 T C -0.373 174.325 174.700 -0.002 0.000 0.995 56 T CA -0.707 61.398 62.100 0.009 0.000 1.060 56 T CB 1.410 70.281 68.868 0.004 0.000 0.967 56 T HN 0.367 nan 8.240 nan 0.000 0.476 57 V N 3.301 123.212 119.914 -0.005 0.000 2.482 57 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 57 V C 0.159 176.246 176.094 -0.011 0.000 1.026 57 V CA -0.915 61.377 62.300 -0.014 0.000 0.856 57 V CB 1.268 33.078 31.823 -0.022 0.000 1.001 57 V HN 1.049 nan 8.190 nan 0.000 0.424 61 V N 2.614 122.556 119.914 0.046 0.000 3.078 61 V HA 0.021 4.141 4.120 -0.000 0.000 0.265 61 V C 1.739 177.930 176.094 0.161 0.000 1.122 61 V CA 1.145 63.489 62.300 0.074 0.000 1.141 61 V CB -0.599 31.251 31.823 0.046 0.000 0.735 61 V HN 0.484 nan 8.190 nan 0.000 0.498 62 R N 0.930 121.519 120.500 0.149 0.000 2.299 62 R HA 0.163 4.503 4.340 -0.000 0.000 0.197 62 R C 0.833 177.240 176.300 0.178 0.000 0.971 62 R CA 0.265 56.512 56.100 0.244 0.000 1.030 62 R CB -0.142 30.248 30.300 0.150 0.000 0.932 62 R HN 0.505 nan 8.270 nan 0.000 0.477 63 N N 0.911 119.657 118.700 0.077 0.000 2.485 63 N HA -0.007 4.733 4.740 -0.000 0.000 0.243 63 N C 0.638 176.112 175.510 -0.060 0.000 0.987 63 N CA 0.038 53.082 53.050 -0.010 0.000 0.940 63 N CB 1.481 39.965 38.487 -0.005 0.000 1.122 63 N HN 0.039 nan 8.380 nan 0.000 0.509 64 T N 0.230 114.685 114.554 -0.165 0.000 2.833 64 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 64 T C 0.898 175.529 174.700 -0.114 0.000 1.054 64 T CA 1.044 63.028 62.100 -0.194 0.000 1.135 64 T CB 0.085 68.762 68.868 -0.318 0.000 0.869 64 T HN 0.291 nan 8.240 nan 0.000 0.466 65 D N 1.593 121.939 120.400 -0.090 0.000 2.144 65 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 65 D C 1.901 178.168 176.300 -0.055 0.000 0.978 65 D CA 0.992 54.953 54.000 -0.065 0.000 0.833 65 D CB -0.446 40.322 40.800 -0.052 0.000 0.961 65 D HN 0.351 nan 8.370 nan 0.000 0.470 66 D N 0.325 120.697 120.400 -0.047 0.000 2.117 66 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 66 D C 2.278 178.550 176.300 -0.048 0.000 0.987 66 D CA 0.381 54.358 54.000 -0.039 0.000 0.829 66 D CB -0.221 40.565 40.800 -0.024 0.000 0.961 66 D HN 0.253 nan 8.370 nan 0.000 0.460 67 I N 0.403 120.942 120.570 -0.051 0.000 2.163 67 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 67 I C 2.450 178.515 176.117 -0.087 0.000 1.085 67 I CA 1.017 62.277 61.300 -0.065 0.000 1.347 67 I CB -0.212 37.754 38.000 -0.057 0.000 1.044 67 I HN -0.030 nan 8.210 nan 0.000 0.408 68 Q N 1.703 121.455 119.800 -0.081 0.000 2.061 68 Q HA -0.119 4.220 4.340 -0.000 0.000 0.204 68 Q C 0.975 176.931 176.000 -0.074 0.000 0.984 68 Q CA 1.553 57.309 55.803 -0.078 0.000 0.846 68 Q CB -0.076 28.623 28.738 -0.065 0.000 0.902 68 Q HN 0.328 nan 8.270 nan 0.000 0.421 72 E N 1.682 121.823 120.200 -0.099 0.000 2.058 72 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 72 E C 1.816 178.374 176.600 -0.071 0.000 0.997 72 E CA 2.053 58.419 56.400 -0.057 0.000 0.801 72 E CB -0.025 29.648 29.700 -0.045 0.000 0.746 72 E HN 0.440 nan 8.360 nan 0.000 0.450 73 Q N 0.680 120.426 119.800 -0.090 0.000 2.050 73 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 73 Q C 2.225 178.135 176.000 -0.151 0.000 0.980 73 Q CA 1.267 57.005 55.803 -0.109 0.000 0.840 73 Q CB -0.037 28.640 28.738 -0.102 0.000 0.898 73 Q HN 0.296 nan 8.270 nan 0.000 0.424 74 I N 0.785 121.272 120.570 -0.139 0.000 2.179 74 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 74 I C 2.062 178.129 176.117 -0.084 0.000 1.088 74 I CA 1.557 62.782 61.300 -0.125 0.000 1.357 74 I CB -0.332 37.631 38.000 -0.062 0.000 1.051 74 I HN 0.307 nan 8.210 nan 0.000 0.409 75 D N 0.689 121.054 120.400 -0.059 0.000 2.144 75 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 75 D C 2.180 178.494 176.300 0.023 0.000 0.984 75 D CA 1.132 55.160 54.000 0.047 0.000 0.834 75 D CB 0.013 40.886 40.800 0.122 0.000 0.955 75 D HN 0.176 nan 8.370 nan 0.000 0.465 76 E N 0.365 120.542 120.200 -0.038 0.000 2.072 76 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 76 E C 1.773 178.316 176.600 -0.096 0.000 0.985 76 E CA 0.972 57.341 56.400 -0.051 0.000 0.801 76 E CB 0.105 29.766 29.700 -0.065 0.000 0.750 76 E HN 0.335 nan 8.360 nan 0.000 0.452 77 K N -1.020 119.248 120.400 -0.220 0.000 2.137 77 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 77 K C 1.802 178.204 176.600 -0.330 0.000 1.052 77 K CA 0.901 56.954 56.287 -0.390 0.000 0.961 77 K CB 0.084 32.149 32.500 -0.724 0.000 0.741 77 K HN 0.099 nan 8.250 nan 0.000 0.452 78 F N -0.921 119.048 119.950 0.032 0.000 2.712 78 F HA 0.285 4.812 4.527 -0.000 0.000 0.297 78 F C 1.403 177.239 175.800 0.060 0.000 1.114 78 F CA 0.132 58.160 58.000 0.047 0.000 1.305 78 F CB 0.309 39.336 39.000 0.045 0.000 1.086 78 F HN 0.171 nan 8.300 nan 0.000 0.599 79 G N 1.424 110.352 108.800 0.214 0.000 2.162 79 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 79 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 79 G C 0.344 175.382 174.900 0.231 0.000 0.976 79 G CA 0.366 45.575 45.100 0.181 0.000 0.655 79 G HN 0.605 nan 8.290 nan 0.000 0.533 80 R N -1.552 119.114 120.500 0.277 0.000 2.741 80 R HA 0.766 5.106 4.340 -0.000 0.000 0.276 80 R C -1.662 174.806 176.300 0.280 0.000 1.028 80 R CA -1.185 55.106 56.100 0.319 0.000 0.865 80 R CB 0.844 31.273 30.300 0.214 0.000 1.268 80 R HN 0.408 nan 8.270 nan 0.000 0.475 81 I N 0.833 121.621 120.570 0.364 0.000 2.610 81 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 81 I C -0.485 175.921 176.117 0.482 0.000 1.163 81 I CA -0.626 60.849 61.300 0.292 0.000 1.044 81 I CB 2.530 40.578 38.000 0.080 0.000 1.251 81 I HN 0.745 nan 8.210 nan 0.000 0.424 82 D N 5.279 125.846 120.400 0.279 0.000 2.470 82 D HA 0.357 4.997 4.640 -0.000 0.000 0.238 82 D C 0.189 176.572 176.300 0.138 0.000 1.054 82 D CA 0.948 55.029 54.000 0.134 0.000 0.896 82 D CB 1.713 42.523 40.800 0.017 0.000 1.118 82 D HN 0.266 nan 8.370 nan 0.000 0.497 83 I N 1.492 122.183 120.570 0.201 0.000 2.569 83 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 83 I C -1.478 174.728 176.117 0.148 0.000 1.088 83 I CA -0.889 60.496 61.300 0.141 0.000 1.047 83 I CB 3.113 41.052 38.000 -0.100 0.000 1.237 83 I HN -0.199 nan 8.210 nan 0.000 0.421 84 L N 7.826 129.176 121.223 0.210 0.000 2.333 84 L HA 0.643 4.983 4.340 -0.000 0.000 0.280 84 L C -1.195 175.711 176.870 0.060 0.000 1.004 84 L CA -0.101 54.791 54.840 0.087 0.000 0.820 84 L CB 1.340 43.431 42.059 0.055 0.000 1.247 84 L HN 0.404 nan 8.230 nan 0.000 0.416 85 I N 5.171 125.747 120.570 0.011 0.000 2.382 85 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 85 I C -0.432 175.698 176.117 0.023 0.000 1.007 85 I CA -0.552 60.764 61.300 0.027 0.000 1.142 85 I CB 1.146 39.161 38.000 0.025 0.000 1.289 85 I HN 0.551 nan 8.210 nan 0.000 0.453 86 N N 5.426 124.144 118.700 0.029 0.000 2.469 86 N HA 0.091 4.831 4.740 -0.000 0.000 0.239 86 N C 0.332 175.855 175.510 0.021 0.000 1.053 86 N CA 0.117 53.178 53.050 0.018 0.000 0.937 86 N CB 1.141 39.637 38.487 0.016 0.000 1.163 86 N HN 0.625 nan 8.380 nan 0.000 0.509 87 N N 1.406 120.118 118.700 0.021 0.000 2.360 87 N HA 0.060 4.800 4.740 -0.000 0.000 0.211 87 N C -0.037 175.486 175.510 0.021 0.000 1.147 87 N CA -0.220 52.845 53.050 0.025 0.000 0.866 87 N CB 0.329 38.837 38.487 0.035 0.000 1.206 87 N HN 0.415 nan 8.380 nan 0.000 0.478 88 A N 0.687 123.517 122.820 0.017 0.000 2.583 88 A HA 0.424 4.744 4.320 -0.000 0.000 0.249 88 A C 0.264 177.858 177.584 0.017 0.000 1.035 88 A CA 0.839 52.887 52.037 0.017 0.000 0.777 88 A CB -0.748 18.261 19.000 0.014 0.000 0.942 88 A HN 0.520 nan 8.150 nan 0.000 0.516 89 A N 2.085 124.920 122.820 0.026 0.000 2.593 89 A HA 0.939 5.259 4.320 -0.000 0.000 0.290 89 A C -0.050 177.565 177.584 0.051 0.000 1.126 89 A CA -0.094 51.962 52.037 0.033 0.000 0.695 89 A CB 1.429 20.450 19.000 0.035 0.000 1.290 89 A HN 2.222 nan 8.150 nan 0.000 0.414 90 G N 0.145 108.988 108.800 0.072 0.000 2.719 90 G HA2 0.571 4.531 3.960 -0.000 0.000 0.298 90 G HA3 0.571 4.531 3.960 -0.000 0.000 0.298 90 G C -1.683 173.319 174.900 0.169 0.000 1.411 90 G CA -0.449 44.720 45.100 0.115 0.000 0.991 90 G HN 0.912 nan 8.290 nan 0.000 0.509 91 N N -0.412 118.434 118.700 0.244 0.000 2.935 91 N HA 0.740 5.480 4.740 -0.000 0.000 0.248 91 N C -1.379 174.353 175.510 0.371 0.000 1.276 91 N CA -0.672 52.520 53.050 0.236 0.000 0.906 91 N CB 2.064 40.625 38.487 0.123 0.000 1.564 91 N HN 0.813 nan 8.380 nan 0.000 0.500 92 F N -0.528 119.516 119.950 0.157 0.000 2.799 92 F HA 0.555 5.082 4.527 0.000 0.000 0.316 92 F C -1.621 174.278 175.800 0.165 0.000 1.155 92 F CA -1.109 56.953 58.000 0.102 0.000 0.916 92 F CB 0.590 39.610 39.000 0.033 0.000 1.294 92 F HN 0.238 nan 8.300 nan 0.000 0.447 93 I N 2.081 122.758 120.570 0.178 0.000 2.396 93 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 93 I C -0.571 175.655 176.117 0.182 0.000 0.999 93 I CA -0.637 60.709 61.300 0.076 0.000 1.310 93 I CB 1.425 39.456 38.000 0.052 0.000 1.404 93 I HN 0.863 nan 8.210 nan 0.000 0.496 94 C N 7.661 127.036 119.300 0.125 0.000 3.094 94 C HA 0.378 4.838 4.460 -0.000 0.000 0.414 94 C C -2.732 172.320 174.990 0.104 0.000 0.993 94 C CA -1.147 57.972 59.018 0.167 0.000 1.217 94 C CB 1.662 29.576 27.740 0.290 0.000 1.603 94 C HN 0.490 nan 8.230 nan 0.000 0.564 95 P HA 0.177 nan 4.420 nan 0.000 0.265 95 P C 0.462 177.795 177.300 0.055 0.000 1.187 95 P CA 0.598 63.723 63.100 0.041 0.000 0.766 95 P CB 0.682 32.401 31.700 0.030 0.000 0.820 96 A N 4.129 126.969 122.820 0.033 0.000 1.940 96 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 96 A C 1.782 179.376 177.584 0.016 0.000 1.176 96 A CA 1.681 53.740 52.037 0.037 0.000 0.631 96 A CB -0.886 18.115 19.000 0.002 0.000 0.814 96 A HN 0.686 nan 8.150 nan 0.000 0.446 97 E N -0.314 119.889 120.200 0.004 0.000 2.427 97 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 97 E C 0.067 176.672 176.600 0.009 0.000 1.028 97 E CA 1.182 57.578 56.400 -0.007 0.000 0.864 97 E CB -0.308 29.386 29.700 -0.011 0.000 0.813 97 E HN 0.545 nan 8.360 nan 0.000 0.514 98 D N 0.635 121.054 120.400 0.032 0.000 2.389 98 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 98 D C 0.369 176.710 176.300 0.068 0.000 1.055 98 D CA -0.236 53.790 54.000 0.043 0.000 0.856 98 D CB 0.161 40.991 40.800 0.051 0.000 0.957 98 D HN 0.129 nan 8.370 nan 0.000 0.509 99 L N 2.230 123.509 121.223 0.092 0.000 2.462 99 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 99 L C 0.591 177.526 176.870 0.107 0.000 1.166 99 L CA -0.276 54.649 54.840 0.142 0.000 0.880 99 L CB 0.446 42.627 42.059 0.202 0.000 1.142 99 L HN -0.108 nan 8.230 nan 0.000 0.473 100 S N 3.408 119.173 115.700 0.109 0.000 2.585 100 S HA 0.175 4.645 4.470 -0.000 0.000 0.273 100 S C 1.313 175.985 174.600 0.119 0.000 1.339 100 S CA -0.419 57.829 58.200 0.080 0.000 1.028 100 S CB 1.153 64.385 63.200 0.053 0.000 0.906 100 S HN 0.497 nan 8.310 nan 0.000 0.528 101 V N 2.117 122.083 119.914 0.087 0.000 2.392 101 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 101 V C 2.697 178.893 176.094 0.170 0.000 1.059 101 V CA 2.383 64.754 62.300 0.119 0.000 1.051 101 V CB -1.376 30.486 31.823 0.064 0.000 0.658 101 V HN 0.951 nan 8.190 nan 0.000 0.455 102 N N 0.704 119.470 118.700 0.110 0.000 2.142 102 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 102 N C 1.853 177.423 175.510 0.101 0.000 1.023 102 N CA 1.546 54.649 53.050 0.089 0.000 0.852 102 N CB -0.519 37.993 38.487 0.042 0.000 0.998 102 N HN 0.410 nan 8.380 nan 0.000 0.424 103 G N 0.032 108.901 108.800 0.115 0.000 2.421 103 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 103 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 103 G C 1.347 176.370 174.900 0.206 0.000 1.171 103 G CA 0.637 45.821 45.100 0.140 0.000 0.775 103 G HN 0.494 nan 8.290 nan 0.000 0.543 104 W N 1.858 123.193 121.300 0.059 0.000 2.355 104 W HA -0.112 4.548 4.660 0.000 0.000 0.309 104 W C 1.949 178.505 176.519 0.062 0.000 1.206 104 W CA 1.374 58.757 57.345 0.064 0.000 1.284 104 W CB -0.398 29.099 29.460 0.060 0.000 1.145 104 W HN 0.156 nan 8.180 nan 0.000 0.502 105 N N 0.854 119.682 118.700 0.215 0.000 2.149 105 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 105 N C 2.040 177.534 175.510 -0.027 0.000 1.019 105 N CA 2.622 55.721 53.050 0.081 0.000 0.857 105 N CB -0.966 37.615 38.487 0.156 0.000 0.997 105 N HN 0.274 nan 8.380 nan 0.000 0.426 106 S N -0.125 115.580 115.700 0.008 0.000 2.383 106 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 106 S C 2.157 176.741 174.600 -0.026 0.000 1.026 106 S CA 0.988 59.189 58.200 0.002 0.000 0.981 106 S CB -0.684 62.527 63.200 0.019 0.000 0.818 106 S HN 0.051 nan 8.310 nan 0.000 0.472 107 V N 2.175 122.055 119.914 -0.055 0.000 2.379 107 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 107 V C 2.526 178.513 176.094 -0.177 0.000 1.044 107 V CA 1.163 63.419 62.300 -0.072 0.000 1.036 107 V CB -0.712 31.088 31.823 -0.039 0.000 0.664 107 V HN 0.413 nan 8.190 nan 0.000 0.453 108 I N 0.998 121.367 120.570 -0.335 0.000 2.208 108 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 108 I C 2.281 178.290 176.117 -0.179 0.000 1.097 108 I CA 1.500 62.598 61.300 -0.336 0.000 1.363 108 I CB -1.584 36.143 38.000 -0.455 0.000 1.051 108 I HN 0.381 nan 8.210 nan 0.000 0.413 109 N N 0.983 119.612 118.700 -0.118 0.000 2.106 109 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 109 N C 2.025 177.501 175.510 -0.057 0.000 1.029 109 N CA 1.208 54.222 53.050 -0.059 0.000 0.848 109 N CB -0.223 38.267 38.487 0.005 0.000 1.007 109 N HN 0.346 nan 8.380 nan 0.000 0.423 110 I N 0.157 120.703 120.570 -0.040 0.000 2.233 110 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 110 I C 2.043 178.135 176.117 -0.042 0.000 1.093 110 I CA 0.731 62.019 61.300 -0.021 0.000 1.380 110 I CB -0.134 37.866 38.000 0.001 0.000 1.067 110 I HN -0.099 nan 8.210 nan 0.000 0.413 111 V N 0.266 120.145 119.914 -0.058 0.000 2.302 111 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 111 V C 2.137 178.184 176.094 -0.078 0.000 1.036 111 V CA 1.417 63.683 62.300 -0.056 0.000 1.020 111 V CB -0.407 31.385 31.823 -0.051 0.000 0.657 111 V HN 0.299 nan 8.190 nan 0.000 0.453 112 L N 0.446 121.602 121.223 -0.112 0.000 2.071 112 L HA 0.074 4.414 4.340 -0.000 0.000 0.201 112 L C 2.173 178.947 176.870 -0.160 0.000 1.076 112 L CA 1.789 56.558 54.840 -0.118 0.000 0.755 112 L CB -1.043 40.935 42.059 -0.134 0.000 0.915 112 L HN 0.230 nan 8.230 nan 0.000 0.445 113 N N 0.316 118.871 118.700 -0.242 0.000 2.084 113 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 113 N C 1.782 176.849 175.510 -0.739 0.000 1.030 113 N CA 1.492 54.234 53.050 -0.513 0.000 0.849 113 N CB -0.946 37.266 38.487 -0.460 0.000 1.012 113 N HN 0.520 nan 8.380 nan 0.000 0.423 114 G N 0.013 108.601 108.800 -0.352 0.000 2.442 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 114 G C 1.590 176.441 174.900 -0.083 0.000 1.141 114 G CA 1.416 46.433 45.100 -0.139 0.000 0.763 114 G HN 0.284 nan 8.290 nan 0.000 0.554 115 T N 0.374 114.881 114.554 -0.078 0.000 2.821 115 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 115 T C 1.876 176.576 174.700 0.001 0.000 1.046 115 T CA 0.921 63.007 62.100 -0.024 0.000 1.139 115 T CB -0.209 68.652 68.868 -0.011 0.000 0.871 115 T HN 0.265 nan 8.240 nan 0.000 0.454 116 F N 1.101 120.951 119.950 -0.167 0.000 2.146 116 F HA -0.062 4.466 4.527 0.000 0.000 0.298 116 F C 1.833 177.654 175.800 0.035 0.000 1.096 116 F CA 0.905 58.841 58.000 -0.107 0.000 1.275 116 F CB -0.420 38.482 39.000 -0.163 0.000 1.008 116 F HN 0.125 nan 8.300 nan 0.000 0.480 117 Y N -0.384 119.867 120.300 -0.083 0.000 2.181 117 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 117 Y C 2.889 178.672 175.900 -0.194 0.000 1.146 117 Y CA 0.851 58.852 58.100 -0.165 0.000 1.164 117 Y CB -1.741 36.704 38.460 -0.025 0.000 0.982 117 Y HN 0.140 nan 8.280 nan 0.000 0.515 118 C N -0.909 118.403 119.300 0.021 0.000 2.446 118 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 118 C C 2.905 177.831 174.990 -0.107 0.000 1.275 118 C CA 1.424 60.412 59.018 -0.050 0.000 1.727 118 C CB -1.150 26.570 27.740 -0.034 0.000 2.010 118 C HN 0.515 nan 8.230 nan 0.000 0.486 119 S N -0.082 115.562 115.700 -0.092 0.000 2.368 119 S HA -0.218 4.251 4.470 -0.000 0.000 0.224 119 S C 1.904 176.519 174.600 0.025 0.000 1.029 119 S CA 1.145 59.329 58.200 -0.027 0.000 0.988 119 S CB -0.431 62.776 63.200 0.012 0.000 0.838 119 S HN 0.706 nan 8.310 nan 0.000 0.462 120 Q N 0.705 120.404 119.800 -0.169 0.000 2.119 120 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 120 Q C 2.237 178.173 176.000 -0.107 0.000 0.972 120 Q CA 1.201 56.950 55.803 -0.089 0.000 0.847 120 Q CB -0.257 28.216 28.738 -0.442 0.000 0.903 120 Q HN 0.560 nan 8.270 nan 0.000 0.433 121 A N 0.844 123.569 122.820 -0.159 0.000 1.898 121 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 121 A C 1.905 179.343 177.584 -0.243 0.000 1.181 121 A CA 0.992 52.930 52.037 -0.165 0.000 0.620 121 A CB -0.407 18.506 19.000 -0.145 0.000 0.819 121 A HN 0.401 nan 8.150 nan 0.000 0.442 122 I N -0.001 120.361 120.570 -0.347 0.000 2.353 122 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 122 I C 2.645 178.271 176.117 -0.817 0.000 1.119 122 I CA 1.393 62.299 61.300 -0.657 0.000 1.417 122 I CB -1.918 35.591 38.000 -0.818 0.000 1.078 122 I HN 0.350 nan 8.210 nan 0.000 0.421 123 G N 1.254 109.739 108.800 -0.525 0.000 2.421 123 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 123 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 123 G C 1.811 176.386 174.900 -0.542 0.000 1.171 123 G CA 0.524 45.265 45.100 -0.598 0.000 0.775 123 G HN 0.331 nan 8.290 nan 0.000 0.543 124 K N -0.777 119.397 120.400 -0.377 0.000 2.097 124 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 124 K C 2.159 178.639 176.600 -0.200 0.000 1.049 124 K CA 1.164 57.285 56.287 -0.277 0.000 0.933 124 K CB -0.344 32.059 32.500 -0.162 0.000 0.717 124 K HN 0.437 nan 8.250 nan 0.000 0.442 125 Y N 0.161 120.274 120.300 -0.311 0.000 2.145 125 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 125 Y C 1.764 177.590 175.900 -0.123 0.000 1.145 125 Y CA 1.441 59.399 58.100 -0.237 0.000 1.148 125 Y CB -0.052 38.224 38.460 -0.307 0.000 0.981 125 Y HN 0.106 nan 8.280 nan 0.000 0.507 126 W N 0.491 121.729 121.300 -0.103 0.000 2.363 126 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 126 W C 2.321 178.634 176.519 -0.344 0.000 1.212 126 W CA 1.164 58.384 57.345 -0.208 0.000 1.260 126 W CB -1.182 28.179 29.460 -0.166 0.000 1.131 126 W HN 0.201 nan 8.180 nan 0.000 0.530 127 I N 0.122 120.543 120.570 -0.248 0.000 2.226 127 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 127 I C 2.463 178.431 176.117 -0.249 0.000 1.100 127 I CA 1.760 62.794 61.300 -0.444 0.000 1.374 127 I CB -0.609 36.948 38.000 -0.738 0.000 1.057 127 I HN -0.023 nan 8.210 nan 0.000 0.413 128 E N 1.206 121.269 120.200 -0.228 0.000 2.150 128 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 128 E C 1.679 178.171 176.600 -0.181 0.000 0.985 128 E CA 1.132 57.420 56.400 -0.187 0.000 0.814 128 E CB 0.169 29.750 29.700 -0.197 0.000 0.752 128 E HN 0.414 nan 8.360 nan 0.000 0.466 129 K N -0.941 119.322 120.400 -0.228 0.000 2.374 129 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 129 K C 0.562 177.097 176.600 -0.108 0.000 1.023 129 K CA 0.415 56.587 56.287 -0.192 0.000 1.103 129 K CB 0.893 33.210 32.500 -0.305 0.000 0.848 129 K HN 0.233 nan 8.250 nan 0.000 0.528 130 G N 2.347 111.094 108.800 -0.089 0.000 2.273 130 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 130 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 130 G C -0.010 174.851 174.900 -0.064 0.000 1.047 130 G CA 0.034 45.102 45.100 -0.054 0.000 0.869 130 G HN 0.269 nan 8.290 nan 0.000 0.502 131 I N 0.210 120.734 120.570 -0.077 0.000 2.365 131 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 131 I C 0.261 176.190 176.117 -0.312 0.000 1.004 131 I CA -0.813 60.388 61.300 -0.166 0.000 1.311 131 I CB 1.256 39.187 38.000 -0.116 0.000 1.401 131 I HN -0.152 nan 8.210 nan 0.000 0.491 132 K N 6.121 126.333 120.400 -0.313 0.000 2.222 132 K HA 0.290 4.610 4.320 -0.000 0.000 0.243 132 K C 0.276 176.541 176.600 -0.558 0.000 1.160 132 K CA -0.196 55.900 56.287 -0.320 0.000 1.090 132 K CB 0.275 32.671 32.500 -0.174 0.000 1.694 132 K HN 0.769 nan 8.250 nan 0.000 0.361 133 G N 1.302 109.452 108.800 -1.083 0.000 2.653 133 G HA2 0.076 4.036 3.960 -0.000 0.000 0.265 133 G HA3 0.076 4.036 3.960 -0.000 0.000 0.265 133 G C -0.396 174.021 174.900 -0.805 0.000 1.237 133 G CA -0.342 43.742 45.100 -1.694 0.000 0.946 133 G HN 0.463 nan 8.290 nan 0.000 0.522 134 N N -1.285 117.112 118.700 -0.506 0.000 2.371 134 N HA 0.426 5.166 4.740 -0.000 0.000 0.291 134 N C -1.096 174.512 175.510 0.162 0.000 1.053 134 N CA -0.540 52.457 53.050 -0.089 0.000 0.870 134 N CB 1.342 39.775 38.487 -0.089 0.000 1.503 134 N HN 0.323 nan 8.380 nan 0.000 0.485 135 I N 3.513 124.213 120.570 0.217 0.000 2.441 135 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 135 I C -0.382 175.813 176.117 0.131 0.000 0.994 135 I CA -0.781 60.660 61.300 0.235 0.000 1.144 135 I CB 1.634 39.802 38.000 0.280 0.000 1.314 135 I HN 0.392 nan 8.210 nan 0.000 0.445 136 I N 5.776 126.409 120.570 0.105 0.000 2.447 136 I HA 0.344 4.513 4.170 -0.000 0.000 0.287 136 I C -0.498 175.661 176.117 0.068 0.000 1.023 136 I CA -0.618 60.731 61.300 0.082 0.000 1.083 136 I CB 1.452 39.507 38.000 0.092 0.000 1.245 136 I HN 0.545 nan 8.210 nan 0.000 0.434 140 A N -0.397 122.197 122.820 -0.377 0.000 2.539 140 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 140 A C 0.614 177.695 177.584 -0.839 0.000 1.073 140 A CA 0.186 51.816 52.037 -0.678 0.000 0.700 140 A CB 1.426 19.631 19.000 -1.327 0.000 1.296 140 A HN 2.306 nan 8.150 nan 0.000 0.405 141 T N -1.666 112.387 114.554 -0.834 0.000 3.007 141 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 141 T C 1.209 175.137 174.700 -1.286 0.000 1.107 141 T CA 2.078 63.441 62.100 -1.228 0.000 1.118 141 T CB -0.827 67.637 68.868 -0.673 0.000 0.889 141 T HN 0.948 nan 8.240 nan 0.000 0.506 142 Y N 0.282 120.205 120.300 -0.628 0.000 2.529 142 Y HA 0.680 5.230 4.550 -0.000 0.000 0.290 142 Y C 2.413 178.067 175.900 -0.410 0.000 1.177 142 Y CA -0.470 57.345 58.100 -0.474 0.000 1.305 142 Y CB -0.691 37.603 38.460 -0.277 0.000 1.047 142 Y HN 0.221 nan 8.280 nan 0.000 0.522 143 A N 1.285 123.815 122.820 -0.484 0.000 2.019 143 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 143 A C 1.290 178.895 177.584 0.036 0.000 1.164 143 A CA 1.384 53.335 52.037 -0.143 0.000 0.644 143 A CB -1.222 17.724 19.000 -0.090 0.000 0.805 143 A HN 0.907 nan 8.150 nan 0.000 0.449 144 W N -1.609 119.677 121.300 -0.022 0.000 2.926 144 W HA 0.588 5.248 4.660 -0.001 0.000 0.419 144 W C -0.262 176.269 176.519 0.020 0.000 0.993 144 W CA -0.259 57.080 57.345 -0.009 0.000 2.025 144 W CB 0.208 29.648 29.460 -0.034 0.000 1.152 144 W HN 0.098 nan 8.180 nan 0.000 0.659 145 D N 0.171 120.565 120.400 -0.010 0.000 3.344 145 D HA 0.527 5.167 4.640 -0.000 0.000 0.308 145 D C -0.624 175.682 176.300 0.010 0.000 1.356 145 D CA -0.699 53.312 54.000 0.018 0.000 0.998 145 D CB 1.166 41.923 40.800 -0.070 0.000 1.370 145 D HN -0.122 nan 8.370 nan 0.000 0.610 146 A N -0.877 121.946 122.820 0.005 0.000 2.304 146 A HA 0.629 4.949 4.320 -0.000 0.000 0.301 146 A C 0.260 177.815 177.584 -0.049 0.000 1.132 146 A CA 0.184 52.213 52.037 -0.012 0.000 0.819 146 A CB 0.997 19.993 19.000 -0.006 0.000 1.094 146 A HN 0.405 nan 8.150 nan 0.000 0.492 147 G N 2.535 111.262 108.800 -0.122 0.000 4.782 147 G HA2 0.528 4.488 3.960 -0.000 0.000 0.327 147 G HA3 0.528 4.488 3.960 -0.000 0.000 0.327 147 G C -2.782 171.937 174.900 -0.301 0.000 1.466 147 G CA -1.148 43.764 45.100 -0.314 0.000 1.017 147 G HN 0.518 nan 8.290 nan 0.000 0.543 148 P HA 0.159 nan 4.420 nan 0.000 0.264 148 P C 1.191 178.384 177.300 -0.178 0.000 1.193 148 P CA 1.403 64.418 63.100 -0.142 0.000 0.763 148 P CB 1.260 32.909 31.700 -0.085 0.000 0.810 149 G N 2.456 111.165 108.800 -0.151 0.000 2.253 149 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 149 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 149 G C 0.220 174.976 174.900 -0.240 0.000 0.998 149 G CA 0.228 45.245 45.100 -0.138 0.000 0.621 149 G HN 0.778 nan 8.290 nan 0.000 0.524 150 V N -1.363 118.284 119.914 -0.444 0.000 2.727 150 V HA 0.667 4.787 4.120 -0.000 0.000 0.336 150 V C 1.525 177.076 176.094 -0.905 0.000 1.228 150 V CA 0.250 62.047 62.300 -0.838 0.000 1.270 150 V CB 0.065 31.409 31.823 -0.799 0.000 1.486 150 V HN 0.393 nan 8.190 nan 0.000 0.638 151 I N 1.757 122.001 120.570 -0.543 0.000 2.264 151 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 151 I C 2.813 178.871 176.117 -0.098 0.000 1.111 151 I CA 2.357 63.540 61.300 -0.195 0.000 1.382 151 I CB 0.053 38.078 38.000 0.043 0.000 1.060 151 I HN 0.738 nan 8.210 nan 0.000 0.418 152 H N -0.887 118.198 119.070 0.026 0.000 2.290 152 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 152 H C 2.357 177.522 175.328 -0.272 0.000 1.087 152 H CA 1.600 57.520 56.048 -0.213 0.000 1.291 152 H CB -1.103 28.532 29.762 -0.210 0.000 1.369 152 H HN 0.339 nan 8.280 nan 0.000 0.492 153 S N 0.985 116.451 115.700 -0.390 0.000 2.383 153 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 153 S C 2.479 177.083 174.600 0.008 0.000 1.026 153 S CA 1.129 59.251 58.200 -0.129 0.000 0.981 153 S CB -0.546 62.603 63.200 -0.084 0.000 0.818 153 S HN 0.615 nan 8.310 nan 0.000 0.472 154 A N 1.612 124.388 122.820 -0.074 0.000 1.883 154 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 154 A C 2.511 180.121 177.584 0.045 0.000 1.186 154 A CA 2.008 54.103 52.037 0.098 0.000 0.624 154 A CB -1.529 17.452 19.000 -0.031 0.000 0.822 154 A HN 0.793 nan 8.150 nan 0.000 0.444 155 A N -0.218 122.601 122.820 -0.002 0.000 1.877 155 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 155 A C 2.549 180.103 177.584 -0.049 0.000 1.186 155 A CA 2.338 54.385 52.037 0.016 0.000 0.620 155 A CB -1.145 17.912 19.000 0.095 0.000 0.822 155 A HN 1.110 nan 8.150 nan 0.000 0.443 156 A N -0.389 122.355 122.820 -0.127 0.000 1.877 156 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 156 A C 2.089 179.636 177.584 -0.062 0.000 1.186 156 A CA 1.829 53.790 52.037 -0.126 0.000 0.620 156 A CB -0.369 18.535 19.000 -0.158 0.000 0.822 156 A HN 0.371 nan 8.150 nan 0.000 0.443 157 K N -0.183 120.198 120.400 -0.032 0.000 2.217 157 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 157 K C 2.195 178.789 176.600 -0.010 0.000 1.051 157 K CA 1.096 57.365 56.287 -0.030 0.000 0.952 157 K CB -0.610 31.854 32.500 -0.060 0.000 0.736 157 K HN 0.458 nan 8.250 nan 0.000 0.453 158 A N 1.241 124.067 122.820 0.011 0.000 1.902 158 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 158 A C 2.469 180.065 177.584 0.019 0.000 1.181 158 A CA 1.945 54.005 52.037 0.039 0.000 0.623 158 A CB -1.029 18.004 19.000 0.055 0.000 0.818 158 A HN 0.360 nan 8.150 nan 0.000 0.443 159 G N -0.517 108.280 108.800 -0.006 0.000 2.418 159 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 159 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 159 G C 1.501 176.384 174.900 -0.028 0.000 1.158 159 G CA 1.265 46.350 45.100 -0.026 0.000 0.771 159 G HN 0.318 nan 8.290 nan 0.000 0.545 160 V N 0.653 120.553 119.914 -0.023 0.000 2.343 160 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 160 V C 2.674 178.766 176.094 -0.004 0.000 1.051 160 V CA 1.572 63.863 62.300 -0.015 0.000 1.036 160 V CB -0.417 31.397 31.823 -0.016 0.000 0.654 160 V HN 0.352 nan 8.190 nan 0.000 0.451 161 L N 0.582 121.811 121.223 0.010 0.000 2.046 161 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 161 L C 1.661 178.531 176.870 -0.000 0.000 1.077 161 L CA 1.720 56.574 54.840 0.022 0.000 0.747 161 L CB -0.897 41.204 42.059 0.070 0.000 0.896 161 L HN 0.268 nan 8.230 nan 0.000 0.432 165 K N 1.310 121.681 120.400 -0.048 0.000 2.057 165 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 165 K C 2.133 178.693 176.600 -0.065 0.000 1.050 165 K CA 1.815 58.071 56.287 -0.053 0.000 0.935 165 K CB -0.201 32.269 32.500 -0.051 0.000 0.715 165 K HN 0.259 nan 8.250 nan 0.000 0.439 166 T N 1.963 116.469 114.554 -0.080 0.000 2.708 166 T HA -0.080 4.269 4.350 -0.000 0.000 0.266 166 T C 1.847 176.455 174.700 -0.154 0.000 1.037 166 T CA 1.044 63.085 62.100 -0.098 0.000 1.146 166 T CB -0.167 68.643 68.868 -0.098 0.000 0.865 166 T HN 0.098 nan 8.240 nan 0.000 0.435 167 L N 0.779 121.865 121.223 -0.228 0.000 2.141 167 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 167 L C 3.042 179.836 176.870 -0.127 0.000 1.094 167 L CA 0.896 55.502 54.840 -0.391 0.000 0.763 167 L CB -0.698 41.032 42.059 -0.549 0.000 0.908 167 L HN 0.238 nan 8.230 nan 0.000 0.437 168 A N -0.133 122.655 122.820 -0.054 0.000 1.940 168 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 168 A C 2.320 179.911 177.584 0.013 0.000 1.176 168 A CA 1.932 53.973 52.037 0.006 0.000 0.631 168 A CB -0.690 18.298 19.000 -0.021 0.000 0.814 168 A HN 0.204 nan 8.150 nan 0.000 0.446 169 V N -0.248 119.656 119.914 -0.017 0.000 2.273 169 V HA -0.205 3.915 4.120 -0.000 0.000 0.242 169 V C 2.404 178.518 176.094 0.032 0.000 1.035 169 V CA 2.036 64.333 62.300 -0.005 0.000 1.013 169 V CB -0.918 30.892 31.823 -0.023 0.000 0.652 169 V HN 0.611 nan 8.190 nan 0.000 0.452 170 E N -0.789 119.426 120.200 0.024 0.000 2.038 170 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 170 E C 2.093 178.881 176.600 0.315 0.000 1.000 170 E CA 1.907 58.374 56.400 0.111 0.000 0.803 170 E CB -0.203 29.529 29.700 0.054 0.000 0.750 170 E HN 0.650 nan 8.360 nan 0.000 0.448 171 W N 0.194 121.562 121.300 0.115 0.000 2.576 171 W HA 0.156 4.816 4.660 0.000 0.000 0.270 171 W C 2.316 178.911 176.519 0.126 0.000 1.255 171 W CA 0.646 58.119 57.345 0.213 0.000 1.314 171 W CB -1.066 28.561 29.460 0.277 0.000 1.101 171 W HN 0.125 nan 8.180 nan 0.000 0.595 172 G N 0.592 109.557 108.800 0.276 0.000 2.421 172 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 172 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 172 G C 1.680 176.626 174.900 0.078 0.000 1.171 172 G CA 1.326 46.508 45.100 0.137 0.000 0.775 172 G HN 0.251 nan 8.290 nan 0.000 0.543 173 R N 0.248 120.780 120.500 0.053 0.000 2.062 173 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 173 R C 2.462 178.718 176.300 -0.073 0.000 1.128 173 R CA 1.623 57.722 56.100 -0.003 0.000 0.960 173 R CB -0.287 30.009 30.300 -0.007 0.000 0.855 173 R HN 0.309 nan 8.270 nan 0.000 0.432 174 K N -1.261 119.044 120.400 -0.159 0.000 2.116 174 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 174 K C 0.556 176.780 176.600 -0.627 0.000 1.052 174 K CA 1.199 57.199 56.287 -0.479 0.000 0.952 174 K CB 0.253 32.297 32.500 -0.760 0.000 0.729 174 K HN 0.261 nan 8.250 nan 0.000 0.446 175 Y N -1.729 118.596 120.300 0.042 0.000 2.563 175 Y HA 0.299 4.849 4.550 -0.000 0.000 0.250 175 Y C 0.909 176.801 175.900 -0.014 0.000 1.126 175 Y CA -0.115 57.978 58.100 -0.012 0.000 1.231 175 Y CB 1.261 39.676 38.460 -0.074 0.000 1.288 175 Y HN 0.154 nan 8.280 nan 0.000 0.537 176 G N 1.410 110.277 108.800 0.111 0.000 2.160 176 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.251 176 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.251 176 G C 0.008 174.935 174.900 0.046 0.000 1.008 176 G CA 0.169 45.306 45.100 0.060 0.000 0.724 176 G HN 0.336 nan 8.290 nan 0.000 0.514 177 I N 0.728 121.374 120.570 0.125 0.000 2.395 177 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 177 I C 1.077 177.274 176.117 0.134 0.000 1.023 177 I CA -0.480 60.881 61.300 0.101 0.000 1.350 177 I CB 0.740 38.905 38.000 0.275 0.000 1.409 177 I HN 0.032 nan 8.210 nan 0.000 0.507 178 R N 5.283 125.813 120.500 0.049 0.000 2.368 178 R HA 0.657 4.997 4.340 -0.000 0.000 0.302 178 R C -1.209 175.147 176.300 0.094 0.000 1.002 178 R CA -0.702 55.427 56.100 0.049 0.000 0.929 178 R CB 1.847 32.141 30.300 -0.010 0.000 1.073 178 R HN 0.349 nan 8.270 nan 0.000 0.464 179 V N 3.645 123.610 119.914 0.084 0.000 2.525 179 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 179 V C -0.437 175.679 176.094 0.038 0.000 1.034 179 V CA -0.927 61.426 62.300 0.088 0.000 0.863 179 V CB 1.677 33.556 31.823 0.093 0.000 0.999 179 V HN 0.808 nan 8.190 nan 0.000 0.423 180 N N 1.937 120.662 118.700 0.040 0.000 2.571 180 N HA 0.875 5.615 4.740 -0.000 0.000 0.273 180 N C -0.818 174.713 175.510 0.034 0.000 1.340 180 N CA -0.456 52.609 53.050 0.024 0.000 0.789 180 N CB 2.806 41.306 38.487 0.022 0.000 1.514 180 N HN 0.787 nan 8.380 nan 0.000 0.499 181 A N 0.412 123.249 122.820 0.028 0.000 2.469 181 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 181 A C -1.053 176.557 177.584 0.044 0.000 1.098 181 A CA -0.534 51.525 52.037 0.036 0.000 0.737 181 A CB 1.138 20.157 19.000 0.031 0.000 1.312 181 A HN 0.556 nan 8.150 nan 0.000 0.414 182 I N 0.875 121.475 120.570 0.050 0.000 2.465 182 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 182 I C 0.225 176.366 176.117 0.040 0.000 1.014 182 I CA -0.541 60.791 61.300 0.053 0.000 1.093 182 I CB 2.174 40.211 38.000 0.062 0.000 1.267 182 I HN 0.710 nan 8.210 nan 0.000 0.431 183 A N 8.154 131.003 122.820 0.049 0.000 2.399 183 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 183 A C -2.639 174.940 177.584 -0.009 0.000 1.367 183 A CA -1.448 50.597 52.037 0.014 0.000 0.842 183 A CB -0.014 19.049 19.000 0.104 0.000 1.142 183 A HN 0.317 nan 8.150 nan 0.000 0.495 184 P HA 0.416 nan 4.420 nan 0.000 0.281 184 P C 0.700 177.980 177.300 -0.033 0.000 1.249 184 P CA 0.081 63.172 63.100 -0.014 0.000 0.810 184 P CB 1.456 33.153 31.700 -0.005 0.000 1.008 185 G N 2.002 110.802 108.800 -0.000 0.000 2.582 185 G HA2 0.414 4.374 3.960 -0.000 0.000 0.232 185 G HA3 0.414 4.374 3.960 -0.000 0.000 0.232 185 G C -2.309 172.599 174.900 0.014 0.000 1.458 185 G CA -1.080 44.025 45.100 0.008 0.000 1.062 185 G HN 0.406 nan 8.290 nan 0.000 0.566 186 P HA 0.326 nan 4.420 nan 0.000 0.276 186 P C -0.871 176.444 177.300 0.024 0.000 1.243 186 P CA 0.057 63.173 63.100 0.027 0.000 0.768 186 P CB 1.244 32.962 31.700 0.031 0.000 0.856 187 I N 2.336 122.921 120.570 0.024 0.000 2.465 187 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 187 I C 0.863 176.993 176.117 0.022 0.000 1.014 187 I CA -1.039 60.275 61.300 0.022 0.000 1.093 187 I CB 1.383 39.397 38.000 0.022 0.000 1.267 187 I HN 0.339 nan 8.210 nan 0.000 0.431 188 E N 5.294 125.505 120.200 0.019 0.000 2.442 188 E HA 0.139 4.489 4.350 -0.000 0.000 0.262 188 E C -0.155 176.456 176.600 0.019 0.000 1.004 188 E CA 0.069 56.480 56.400 0.018 0.000 0.928 188 E CB 0.507 30.216 29.700 0.014 0.000 0.937 188 E HN 0.342 nan 8.360 nan 0.000 0.446 204 K N 1.546 121.957 120.400 0.017 0.000 2.745 204 K HA 0.063 4.383 4.320 -0.000 0.000 0.223 204 K C 1.437 178.050 176.600 0.023 0.000 1.057 204 K CA 0.101 56.399 56.287 0.019 0.000 1.217 204 K CB 0.195 32.705 32.500 0.018 0.000 0.993 204 K HN 0.492 nan 8.250 nan 0.000 0.478 205 R N 0.030 120.544 120.500 0.023 0.000 2.193 205 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 205 R C 1.496 177.816 176.300 0.033 0.000 1.055 205 R CA 1.501 57.618 56.100 0.028 0.000 0.995 205 R CB -1.168 29.146 30.300 0.024 0.000 0.893 205 R HN 0.111 nan 8.270 nan 0.000 0.459 206 T N -1.478 113.094 114.554 0.030 0.000 3.043 206 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 206 T C 2.151 176.870 174.700 0.032 0.000 1.094 206 T CA 0.399 62.519 62.100 0.033 0.000 1.127 206 T CB -0.245 68.641 68.868 0.030 0.000 0.905 206 T HN 0.140 nan 8.240 nan 0.000 0.490 207 I N 1.158 121.744 120.570 0.028 0.000 2.252 207 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 207 I C 3.014 179.148 176.117 0.027 0.000 1.102 207 I CA 1.380 62.696 61.300 0.025 0.000 1.385 207 I CB -0.400 37.613 38.000 0.021 0.000 1.064 207 I HN 0.329 nan 8.210 nan 0.000 0.414 208 Q N 0.784 120.603 119.800 0.031 0.000 2.170 208 Q HA -0.225 4.114 4.340 -0.000 0.000 0.203 208 Q C 2.228 178.255 176.000 0.044 0.000 0.976 208 Q CA 2.089 57.914 55.803 0.037 0.000 0.858 208 Q CB -0.000 28.765 28.738 0.046 0.000 0.907 208 Q HN 0.570 nan 8.270 nan 0.000 0.433 209 S N -1.162 114.567 115.700 0.049 0.000 2.481 209 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 209 S C 0.644 175.268 174.600 0.039 0.000 0.996 209 S CA 0.125 58.359 58.200 0.057 0.000 0.942 209 S CB 0.083 63.318 63.200 0.058 0.000 0.768 209 S HN 0.110 nan 8.310 nan 0.000 0.520 210 V N 3.729 123.661 119.914 0.031 0.000 2.385 210 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 210 V C -1.413 174.688 176.094 0.011 0.000 1.043 210 V CA -1.662 60.652 62.300 0.024 0.000 0.906 210 V CB 1.011 32.850 31.823 0.026 0.000 0.995 210 V HN 0.150 nan 8.190 nan 0.000 0.467 211 P HA -0.132 nan 4.420 nan 0.000 0.216 211 P C 1.564 178.861 177.300 -0.006 0.000 1.153 211 P CA 1.300 64.393 63.100 -0.013 0.000 0.858 211 P CB 0.175 31.862 31.700 -0.021 0.000 0.789 212 L N -2.466 118.759 121.223 0.002 0.000 2.551 212 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 212 L C 1.404 178.277 176.870 0.005 0.000 1.153 212 L CA 0.780 55.622 54.840 0.003 0.000 0.851 212 L CB -1.280 40.783 42.059 0.007 0.000 0.959 212 L HN 0.155 nan 8.230 nan 0.000 0.451 213 G N 1.611 110.416 108.800 0.008 0.000 2.176 213 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 213 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 213 G C 0.227 175.134 174.900 0.012 0.000 1.024 213 G CA 0.670 45.776 45.100 0.010 0.000 0.755 213 G HN 0.620 nan 8.290 nan 0.000 0.507 214 R N -2.035 118.474 120.500 0.014 0.000 2.728 214 R HA 0.721 5.061 4.340 -0.000 0.000 0.274 214 R C -0.598 175.712 176.300 0.017 0.000 1.030 214 R CA -1.338 54.770 56.100 0.014 0.000 0.876 214 R CB 0.670 30.976 30.300 0.011 0.000 1.259 214 R HN 0.151 nan 8.270 nan 0.000 0.468 215 L N 0.989 122.222 121.223 0.017 0.000 2.439 215 L HA 0.484 4.824 4.340 -0.000 0.000 0.261 215 L C 1.122 178.002 176.870 0.017 0.000 1.153 215 L CA -0.163 54.688 54.840 0.019 0.000 0.808 215 L CB 0.941 43.011 42.059 0.018 0.000 1.126 215 L HN 0.904 nan 8.230 nan 0.000 0.460 216 G N 0.043 108.855 108.800 0.019 0.000 2.588 216 G HA2 0.500 4.460 3.960 -0.000 0.000 0.281 216 G HA3 0.500 4.460 3.960 -0.000 0.000 0.281 216 G C -0.375 174.534 174.900 0.016 0.000 1.236 216 G CA -0.119 44.992 45.100 0.018 0.000 0.969 216 G HN 0.638 nan 8.290 nan 0.000 0.504 217 T N -2.761 111.801 114.554 0.014 0.000 2.916 217 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 217 T C -2.202 172.507 174.700 0.014 0.000 1.055 217 T CA -1.640 60.468 62.100 0.012 0.000 1.009 217 T CB 2.595 71.467 68.868 0.007 0.000 1.118 217 T HN 0.131 nan 8.240 nan 0.000 0.497 218 P HA 0.026 nan 4.420 nan 0.000 0.222 218 P C 0.961 178.268 177.300 0.012 0.000 1.147 218 P CA 0.797 63.908 63.100 0.018 0.000 0.790 218 P CB 0.127 31.838 31.700 0.019 0.000 0.780 219 E N -0.032 120.169 120.200 0.001 0.000 2.106 219 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 219 E C 1.891 178.485 176.600 -0.010 0.000 0.984 219 E CA 1.090 57.483 56.400 -0.013 0.000 0.806 219 E CB -0.712 28.977 29.700 -0.019 0.000 0.750 219 E HN 0.404 nan 8.360 nan 0.000 0.458 220 E N 0.153 120.353 120.200 0.000 0.000 2.072 220 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 220 E C 1.888 178.499 176.600 0.020 0.000 0.985 220 E CA 0.709 57.113 56.400 0.006 0.000 0.801 220 E CB -0.052 29.653 29.700 0.008 0.000 0.750 220 E HN 0.172 nan 8.360 nan 0.000 0.452 221 I N 1.208 121.794 120.570 0.026 0.000 2.226 221 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 221 I C 2.493 178.643 176.117 0.054 0.000 1.100 221 I CA 1.179 62.505 61.300 0.043 0.000 1.374 221 I CB -1.344 36.682 38.000 0.044 0.000 1.057 221 I HN 0.042 nan 8.210 nan 0.000 0.413 222 A N 0.909 123.749 122.820 0.034 0.000 1.933 222 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 222 A C 2.492 180.072 177.584 -0.007 0.000 1.175 222 A CA 1.789 53.834 52.037 0.013 0.000 0.628 222 A CB -1.270 17.712 19.000 -0.031 0.000 0.814 222 A HN 0.441 nan 8.150 nan 0.000 0.444 223 G N -0.403 108.400 108.800 0.005 0.000 2.422 223 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 223 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 223 G C 1.443 176.416 174.900 0.121 0.000 1.140 223 G CA 1.166 46.291 45.100 0.041 0.000 0.775 223 G HN 0.484 nan 8.290 nan 0.000 0.545 224 L N 1.268 122.554 121.223 0.105 0.000 2.044 224 L HA 0.294 4.634 4.340 -0.000 0.000 0.205 224 L C 2.993 179.977 176.870 0.191 0.000 1.075 224 L CA 2.049 56.978 54.840 0.148 0.000 0.747 224 L CB -0.820 41.301 42.059 0.104 0.000 0.903 224 L HN 0.194 nan 8.230 nan 0.000 0.435 225 A N -1.383 121.538 122.820 0.168 0.000 1.933 225 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 225 A C 2.303 180.031 177.584 0.240 0.000 1.175 225 A CA 1.863 54.036 52.037 0.226 0.000 0.628 225 A CB -1.187 17.994 19.000 0.301 0.000 0.814 225 A HN 0.626 nan 8.150 nan 0.000 0.444 226 Y N -1.189 119.080 120.300 -0.052 0.000 2.145 226 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 226 Y C 2.249 178.163 175.900 0.024 0.000 1.145 226 Y CA 1.954 59.947 58.100 -0.179 0.000 1.148 226 Y CB -0.751 37.504 38.460 -0.342 0.000 0.981 226 Y HN 0.458 nan 8.280 nan 0.000 0.507 227 Y N 0.232 120.532 120.300 -0.000 0.000 2.128 227 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 227 Y C 2.089 177.952 175.900 -0.061 0.000 1.154 227 Y CA 1.994 60.065 58.100 -0.047 0.000 1.149 227 Y CB -0.739 37.734 38.460 0.022 0.000 0.976 227 Y HN 0.165 nan 8.280 nan 0.000 0.505 228 L N -0.978 120.176 121.223 -0.114 0.000 2.187 228 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 228 L C 2.157 178.915 176.870 -0.186 0.000 1.100 228 L CA 1.246 55.982 54.840 -0.173 0.000 0.765 228 L CB -0.621 41.454 42.059 0.026 0.000 0.904 228 L HN 0.393 nan 8.230 nan 0.000 0.437 229 C N -0.822 118.399 119.300 -0.132 0.000 2.618 229 C HA 0.070 4.530 4.460 -0.000 0.000 0.264 229 C C 1.774 176.629 174.990 -0.225 0.000 1.334 229 C CA -0.353 58.601 59.018 -0.106 0.000 1.731 229 C CB -1.113 26.678 27.740 0.085 0.000 1.852 229 C HN 0.529 nan 8.230 nan 0.000 0.566 230 S N 0.980 116.463 115.700 -0.361 0.000 2.603 230 S HA 0.164 4.634 4.470 -0.000 0.000 0.268 230 S C 0.523 174.984 174.600 -0.232 0.000 1.317 230 S CA -0.143 57.857 58.200 -0.334 0.000 1.012 230 S CB 0.734 63.719 63.200 -0.359 0.000 0.926 230 S HN 0.299 nan 8.310 nan 0.000 0.539 231 D N 0.948 121.258 120.400 -0.151 0.000 2.149 231 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 231 D C 1.724 177.965 176.300 -0.097 0.000 0.990 231 D CA 1.416 55.355 54.000 -0.102 0.000 0.839 231 D CB -0.303 40.459 40.800 -0.062 0.000 0.948 231 D HN 0.781 nan 8.370 nan 0.000 0.460 232 E N 0.027 120.167 120.200 -0.100 0.000 2.209 232 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 232 E C 1.281 177.817 176.600 -0.108 0.000 0.993 232 E CA 0.851 57.216 56.400 -0.059 0.000 0.819 232 E CB 0.028 29.739 29.700 0.018 0.000 0.745 232 E HN 0.167 nan 8.360 nan 0.000 0.477 233 A N 0.289 122.945 122.820 -0.273 0.000 2.415 233 A HA 0.402 4.722 4.320 -0.000 0.000 0.248 233 A C 1.821 179.322 177.584 -0.139 0.000 1.299 233 A CA 0.472 52.316 52.037 -0.321 0.000 0.899 233 A CB 0.086 18.645 19.000 -0.735 0.000 0.997 233 A HN 0.207 nan 8.150 nan 0.000 0.506 234 A N -1.312 121.466 122.820 -0.070 0.000 2.125 234 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 234 A C 1.588 179.222 177.584 0.083 0.000 1.156 234 A CA 1.288 53.316 52.037 -0.014 0.000 0.671 234 A CB -0.513 18.480 19.000 -0.011 0.000 0.794 234 A HN 0.637 nan 8.150 nan 0.000 0.459 235 Y N -0.363 119.907 120.300 -0.050 0.000 2.457 235 Y HA 0.398 4.948 4.550 0.000 0.000 0.263 235 Y C 0.270 176.159 175.900 -0.019 0.000 1.164 235 Y CA -1.232 56.852 58.100 -0.027 0.000 1.274 235 Y CB 0.044 38.495 38.460 -0.015 0.000 1.097 235 Y HN 0.151 nan 8.280 nan 0.000 0.523 236 I N 2.035 122.606 120.570 0.001 0.000 2.352 236 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 236 I C -0.466 175.605 176.117 -0.075 0.000 1.036 236 I CA -0.070 61.205 61.300 -0.042 0.000 1.336 236 I CB 0.461 38.460 38.000 -0.002 0.000 1.407 236 I HN 0.141 nan 8.210 nan 0.000 0.497 237 N N 4.086 122.721 118.700 -0.107 0.000 2.452 237 N HA 0.424 5.163 4.740 -0.000 0.000 0.277 237 N C -0.007 175.455 175.510 -0.079 0.000 1.078 237 N CA 0.326 53.325 53.050 -0.085 0.000 0.947 237 N CB 1.893 40.314 38.487 -0.110 0.000 1.655 237 N HN 0.710 nan 8.380 nan 0.000 0.490 238 G N 1.234 110.006 108.800 -0.048 0.000 2.160 238 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 238 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 238 G C 0.132 174.998 174.900 -0.058 0.000 1.008 238 G CA 0.747 45.817 45.100 -0.050 0.000 0.724 238 G HN 1.085 nan 8.290 nan 0.000 0.514 239 T N -3.024 111.501 114.554 -0.049 0.000 2.948 239 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 239 T C 0.473 175.145 174.700 -0.047 0.000 1.019 239 T CA -0.110 61.956 62.100 -0.057 0.000 1.013 239 T CB 2.655 71.498 68.868 -0.041 0.000 1.117 239 T HN 1.176 nan 8.240 nan 0.000 0.533 245 G N 0.387 109.223 108.800 0.061 0.000 2.186 245 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.266 245 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.266 245 G C 1.362 176.286 174.900 0.040 0.000 0.982 245 G CA 1.303 46.428 45.100 0.042 0.000 0.670 245 G HN 1.627 nan 8.290 nan 0.000 0.533 246 G N -1.214 107.626 108.800 0.067 0.000 2.159 246 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.227 246 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.227 246 G C 0.887 175.785 174.900 -0.004 0.000 0.986 246 G CA 1.290 46.405 45.100 0.025 0.000 0.651 246 G HN 1.128 nan 8.290 nan 0.000 0.523 247 Q N 0.139 119.975 119.800 0.060 0.000 2.096 247 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 247 Q C 2.335 178.362 176.000 0.045 0.000 0.982 247 Q CA 1.912 57.746 55.803 0.052 0.000 0.850 247 Q CB -0.312 28.469 28.738 0.071 0.000 0.901 247 Q HN 0.919 nan 8.270 nan 0.000 0.422 248 H N -0.528 118.553 119.070 0.018 0.000 2.545 248 H HA 0.054 4.610 4.556 -0.000 0.000 0.282 248 H C 0.480 175.806 175.328 -0.003 0.000 1.020 248 H CA 0.088 56.138 56.048 0.004 0.000 1.243 248 H CB -0.441 29.325 29.762 0.007 0.000 1.377 248 H HN 0.189 nan 8.280 nan 0.000 0.581 249 L N 1.877 122.781 121.223 -0.533 0.000 2.466 249 L HA 0.097 4.437 4.340 -0.000 0.000 0.257 249 L C 0.665 177.435 176.870 -0.165 0.000 1.189 249 L CA -0.601 53.977 54.840 -0.437 0.000 0.813 249 L CB 0.411 42.256 42.059 -0.357 0.000 1.118 249 L HN 0.209 nan 8.230 nan 0.000 0.471 250 H N 2.179 121.221 119.070 -0.047 0.000 2.886 250 H HA 0.014 4.570 4.556 -0.000 0.000 0.329 250 H C 0.310 175.636 175.328 -0.003 0.000 1.044 250 H CA 0.042 56.095 56.048 0.009 0.000 1.456 250 H CB 1.074 30.851 29.762 0.025 0.000 1.464 250 H HN 0.485 nan 8.280 nan 0.000 0.573 251 Q N 2.881 122.788 119.800 0.177 0.000 2.402 251 Q HA 0.075 4.414 4.340 -0.000 0.000 0.206 251 Q C -0.225 175.676 176.000 -0.166 0.000 0.919 251 Q CA 0.560 56.379 55.803 0.027 0.000 0.923 251 Q CB 0.681 29.476 28.738 0.094 0.000 1.048 251 Q HN 0.590 nan 8.270 nan 0.000 0.515 252 Y N 0.396 120.716 120.300 0.034 0.000 2.581 252 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 252 Y C -1.682 174.207 175.900 -0.019 0.000 1.036 252 Y CA -2.124 55.979 58.100 0.005 0.000 1.042 252 Y CB 0.927 39.383 38.460 -0.006 0.000 1.289 252 Y HN -0.035 nan 8.280 nan 0.000 0.471 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.127 63.100 0.046 0.000 0.800 253 P CB 0.000 31.724 31.700 0.040 0.000 0.726