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 3ps7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 1.735 122.328 120.570 0.037 0.000 2.382 2 I HA 0.795 4.963 4.170 -0.003 0.000 0.285 2 I C -0.331 175.807 176.117 0.035 0.000 1.007 2 I CA -0.593 60.709 61.300 0.004 0.000 1.142 2 I CB 1.507 39.498 38.000 -0.015 0.000 1.289 2 I HN 0.141 nan 8.210 nan 0.000 0.453 3 A N 4.425 127.236 122.820 -0.015 0.000 2.612 3 A HA 0.944 5.262 4.320 -0.003 0.000 0.293 3 A C -0.169 177.392 177.584 -0.039 0.000 1.075 3 A CA 0.016 52.064 52.037 0.018 0.000 0.680 3 A CB 1.515 20.565 19.000 0.083 0.000 1.279 3 A HN 1.149 nan 8.150 nan 0.000 0.411 4 G N -0.276 108.504 108.800 -0.033 0.000 2.451 4 G HA2 0.304 4.262 3.960 -0.003 0.000 0.208 4 G HA3 0.304 4.262 3.960 -0.003 0.000 0.208 4 G C 0.391 175.247 174.900 -0.073 0.000 1.248 4 G CA 0.246 45.323 45.100 -0.038 0.000 0.989 4 G HN 2.128 nan 8.290 nan 0.000 0.559 5 S N 0.501 116.167 115.700 -0.058 0.000 2.481 5 S HA 0.539 5.007 4.470 -0.003 0.000 0.282 5 S C 0.416 174.957 174.600 -0.099 0.000 1.243 5 S CA 0.587 58.749 58.200 -0.062 0.000 1.078 5 S CB -0.676 62.503 63.200 -0.035 0.000 0.916 5 S HN 0.507 nan 8.310 nan 0.000 0.495 6 M N 4.772 124.293 119.600 -0.132 0.000 2.395 6 M HA 0.412 4.890 4.480 -0.003 0.000 0.307 6 M C -0.788 175.416 176.300 -0.161 0.000 1.091 6 M CA -0.749 54.449 55.300 -0.170 0.000 0.919 6 M CB 2.164 34.616 32.600 -0.246 0.000 1.662 6 M HN 0.359 nan 8.290 nan 0.000 0.440 7 V N 2.759 122.553 119.914 -0.200 0.000 2.439 7 V HA 0.643 4.761 4.120 -0.003 0.000 0.282 7 V C -0.121 175.868 176.094 -0.175 0.000 1.039 7 V CA -0.319 61.843 62.300 -0.230 0.000 0.913 7 V CB 1.444 32.956 31.823 -0.518 0.000 0.983 7 V HN 0.931 nan 8.190 nan 0.000 0.460 8 A N 7.465 130.220 122.820 -0.110 0.000 2.671 8 A HA 0.440 4.758 4.320 -0.003 0.000 0.306 8 A C -0.202 177.345 177.584 -0.063 0.000 1.473 8 A CA -0.218 51.780 52.037 -0.065 0.000 1.155 8 A CB -0.392 18.596 19.000 -0.019 0.000 1.123 8 A HN 0.936 nan 8.150 nan 0.000 0.545 9 L N 4.000 125.172 121.223 -0.084 0.000 2.453 9 L HA 0.287 4.625 4.340 -0.003 0.000 0.272 9 L C 0.818 177.670 176.870 -0.030 0.000 1.182 9 L CA -0.054 54.744 54.840 -0.070 0.000 0.858 9 L CB 0.933 42.947 42.059 -0.074 0.000 1.120 9 L HN 0.642 nan 8.230 nan 0.000 0.474 10 V N 2.119 122.021 119.914 -0.020 0.000 3.546 10 V HA 0.411 4.529 4.120 -0.003 0.000 0.296 10 V C 0.067 176.106 176.094 -0.092 0.000 1.082 10 V CA -0.206 62.067 62.300 -0.045 0.000 1.086 10 V CB 1.207 33.008 31.823 -0.037 0.000 1.174 10 V HN 0.846 nan 8.190 nan 0.000 0.464 11 T N 2.829 117.261 114.554 -0.202 0.000 3.008 11 T HA 0.470 4.818 4.350 -0.003 0.000 0.328 11 T C -2.812 171.489 174.700 -0.664 0.000 1.020 11 T CA -0.684 61.218 62.100 -0.330 0.000 1.043 11 T CB 1.227 69.931 68.868 -0.274 0.000 1.010 11 T HN 0.743 nan 8.240 nan 0.000 0.466 12 P HA 0.293 nan 4.420 nan 0.000 0.264 12 P C -0.938 176.044 177.300 -0.529 0.000 1.183 12 P CA -0.054 62.803 63.100 -0.404 0.000 0.763 12 P CB 0.246 31.822 31.700 -0.207 0.000 0.807 13 F N 0.993 120.884 119.950 -0.098 0.000 2.603 13 F HA 0.337 4.877 4.527 0.023 0.000 0.317 13 F C 0.495 176.209 175.800 -0.144 0.000 1.066 13 F CA -1.189 56.733 58.000 -0.132 0.000 0.941 13 F CB 0.920 39.863 39.000 -0.094 0.000 1.291 13 F HN 0.243 nan 8.300 nan 0.000 0.472 14 D N 0.170 120.605 120.400 0.058 0.000 2.432 14 D HA 0.488 5.126 4.640 -0.003 0.000 0.258 14 D C 0.971 177.221 176.300 -0.084 0.000 1.146 14 D CA -0.452 53.520 54.000 -0.047 0.000 1.015 14 D CB 0.514 41.278 40.800 -0.060 0.000 1.107 14 D HN 0.578 nan 8.370 nan 0.000 0.529 15 A N -0.305 122.431 122.820 -0.139 0.000 2.042 15 A HA -0.275 4.043 4.320 -0.003 0.000 0.222 15 A C 1.873 179.378 177.584 -0.132 0.000 1.167 15 A CA 1.711 53.643 52.037 -0.175 0.000 0.649 15 A CB -0.757 18.139 19.000 -0.174 0.000 0.809 15 A HN 0.497 nan 8.150 nan 0.000 0.457 16 Q N -2.310 117.427 119.800 -0.104 0.000 2.398 16 Q HA 0.318 4.656 4.340 -0.003 0.000 0.204 16 Q C 1.494 177.421 176.000 -0.123 0.000 0.932 16 Q CA 1.109 56.854 55.803 -0.098 0.000 0.916 16 Q CB 0.228 28.919 28.738 -0.078 0.000 1.024 16 Q HN 0.916 nan 8.270 nan 0.000 0.504 17 G N -0.406 108.313 108.800 -0.136 0.000 2.352 17 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.204 17 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.204 17 G C 0.161 174.886 174.900 -0.291 0.000 1.004 17 G CA -0.323 44.620 45.100 -0.261 0.000 0.648 17 G HN 0.228 nan 8.290 nan 0.000 0.491 18 R N 0.229 120.646 120.500 -0.139 0.000 2.811 18 R HA 0.452 4.790 4.340 -0.003 0.000 0.265 18 R C 0.407 176.705 176.300 -0.002 0.000 1.026 18 R CA -0.214 55.832 56.100 -0.091 0.000 1.142 18 R CB 0.223 30.479 30.300 -0.073 0.000 1.027 18 R HN 0.232 nan 8.270 nan 0.000 0.465 19 L N 0.972 122.142 121.223 -0.089 0.000 2.439 19 L HA 0.071 4.409 4.340 -0.003 0.000 0.269 19 L C 0.590 177.160 176.870 -0.501 0.000 1.179 19 L CA 0.698 55.374 54.840 -0.273 0.000 0.828 19 L CB 0.313 41.962 42.059 -0.683 0.000 1.106 19 L HN 0.490 nan 8.230 nan 0.000 0.467 20 D N 1.021 121.157 120.400 -0.440 0.000 2.460 20 D HA 0.091 4.729 4.640 -0.003 0.000 0.268 20 D C 0.545 176.709 176.300 -0.227 0.000 1.153 20 D CA -0.332 53.491 54.000 -0.295 0.000 0.929 20 D CB 0.305 41.021 40.800 -0.140 0.000 1.015 20 D HN 0.476 nan 8.370 nan 0.000 0.502 21 W N 1.718 123.032 121.300 0.023 0.000 2.308 21 W HA -0.188 4.474 4.660 0.003 0.000 0.301 21 W C 1.697 178.222 176.519 0.010 0.000 1.220 21 W CA 0.132 57.486 57.345 0.015 0.000 1.240 21 W CB 0.039 29.509 29.460 0.017 0.000 1.142 21 W HN 0.325 nan 8.180 nan 0.000 0.521 22 D N -0.258 120.259 120.400 0.196 0.000 2.123 22 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 22 D C 2.176 178.520 176.300 0.074 0.000 0.992 22 D CA 1.872 55.939 54.000 0.113 0.000 0.833 22 D CB -0.509 40.331 40.800 0.067 0.000 0.954 22 D HN -0.016 nan 8.370 nan 0.000 0.455 23 S N -0.245 115.479 115.700 0.041 0.000 2.406 23 S HA -0.021 4.447 4.470 -0.003 0.000 0.224 23 S C 1.731 176.354 174.600 0.038 0.000 1.030 23 S CA -0.052 58.157 58.200 0.015 0.000 0.958 23 S CB -0.079 63.105 63.200 -0.025 0.000 0.811 23 S HN 0.129 nan 8.310 nan 0.000 0.489 24 L N 2.352 123.610 121.223 0.059 0.000 2.042 24 L HA -0.029 4.309 4.340 -0.003 0.000 0.210 24 L C 2.385 179.326 176.870 0.117 0.000 1.076 24 L CA 1.767 56.663 54.840 0.094 0.000 0.749 24 L CB -1.049 41.107 42.059 0.161 0.000 0.893 24 L HN 0.274 nan 8.230 nan 0.000 0.432 25 A N -0.953 121.943 122.820 0.126 0.000 1.902 25 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 25 A C 2.337 179.975 177.584 0.091 0.000 1.181 25 A CA 1.794 53.894 52.037 0.105 0.000 0.623 25 A CB -0.439 18.620 19.000 0.097 0.000 0.818 25 A HN 0.455 nan 8.150 nan 0.000 0.443 26 K N -0.353 120.093 120.400 0.077 0.000 2.025 26 K HA -0.007 4.311 4.320 -0.003 0.000 0.207 26 K C 1.968 178.634 176.600 0.111 0.000 1.049 26 K CA 1.201 57.526 56.287 0.064 0.000 0.933 26 K CB -0.498 32.011 32.500 0.016 0.000 0.714 26 K HN 0.488 nan 8.250 nan 0.000 0.438 27 L N 0.979 122.277 121.223 0.124 0.000 2.013 27 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 27 L C 2.504 179.568 176.870 0.324 0.000 1.073 27 L CA 1.201 56.182 54.840 0.237 0.000 0.753 27 L CB -0.785 41.399 42.059 0.207 0.000 0.890 27 L HN -0.017 nan 8.230 nan 0.000 0.432 28 V N -0.241 119.799 119.914 0.210 0.000 2.407 28 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 28 V C 2.133 178.316 176.094 0.149 0.000 1.055 28 V CA 1.872 64.276 62.300 0.173 0.000 1.049 28 V CB -0.477 31.412 31.823 0.109 0.000 0.662 28 V HN 0.456 nan 8.190 nan 0.000 0.455 29 D N -0.817 119.663 120.400 0.133 0.000 2.149 29 D HA -0.130 4.508 4.640 -0.003 0.000 0.201 29 D C 1.914 178.290 176.300 0.127 0.000 0.972 29 D CA 0.976 55.038 54.000 0.103 0.000 0.835 29 D CB -0.177 40.673 40.800 0.083 0.000 0.966 29 D HN 0.424 nan 8.370 nan 0.000 0.476 30 F N 2.045 121.969 119.950 -0.043 0.000 2.043 30 F HA -0.234 4.310 4.527 0.028 0.000 0.297 30 F C 2.224 177.917 175.800 -0.178 0.000 1.121 30 F CA 1.818 59.733 58.000 -0.142 0.000 1.199 30 F CB -0.862 38.001 39.000 -0.230 0.000 0.968 30 F HN 0.034 nan 8.300 nan 0.000 0.478 31 H N -0.723 118.261 119.070 -0.143 0.000 2.457 31 H HA -0.072 4.466 4.556 -0.030 0.000 0.294 31 H C 2.013 177.251 175.328 -0.151 0.000 1.064 31 H CA 1.310 57.204 56.048 -0.257 0.000 1.330 31 H CB -0.308 29.377 29.762 -0.129 0.000 1.395 31 H HN 0.336 nan 8.280 nan 0.000 0.541 32 L N 0.422 121.660 121.223 0.025 0.000 1.948 32 L HA -0.219 4.119 4.340 -0.003 0.000 0.212 32 L C 2.594 179.448 176.870 -0.027 0.000 1.074 32 L CA 1.730 56.576 54.840 0.010 0.000 0.753 32 L CB -0.567 41.510 42.059 0.029 0.000 0.888 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 Q N -0.643 119.141 119.800 -0.027 0.000 2.029 33 Q HA -0.306 4.032 4.340 -0.003 0.000 0.209 33 Q C 1.688 177.640 176.000 -0.080 0.000 0.999 33 Q CA 2.420 58.202 55.803 -0.035 0.000 0.857 33 Q CB -0.339 28.398 28.738 -0.002 0.000 0.926 33 Q HN 0.526 nan 8.270 nan 0.000 0.415 34 D N -1.064 119.230 120.400 -0.175 0.000 2.384 34 D HA -0.022 4.616 4.640 -0.003 0.000 0.222 34 D C 0.641 176.852 176.300 -0.149 0.000 0.976 34 D CA 1.238 55.107 54.000 -0.219 0.000 0.915 34 D CB -0.116 40.400 40.800 -0.472 0.000 0.896 34 D HN 0.623 nan 8.370 nan 0.000 0.523 35 G N 0.587 109.325 108.800 -0.104 0.000 2.203 35 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.231 35 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.231 35 G C 0.277 175.147 174.900 -0.050 0.000 1.058 35 G CA 0.130 45.193 45.100 -0.063 0.000 0.781 35 G HN 0.232 nan 8.290 nan 0.000 0.496 36 T N 0.870 115.401 114.554 -0.038 0.000 2.901 36 T HA 0.241 4.590 4.350 -0.003 0.000 0.301 36 T C 1.480 176.153 174.700 -0.044 0.000 1.012 36 T CA -0.119 61.964 62.100 -0.028 0.000 1.135 36 T CB 0.843 69.712 68.868 0.001 0.000 0.936 36 T HN 0.253 nan 8.240 nan 0.000 0.539 37 N N 1.227 119.892 118.700 -0.059 0.000 2.494 37 N HA 0.166 4.904 4.740 -0.003 0.000 0.182 37 N C 0.309 175.774 175.510 -0.075 0.000 1.076 37 N CA 0.214 53.227 53.050 -0.061 0.000 0.908 37 N CB 0.182 38.632 38.487 -0.063 0.000 0.967 37 N HN 0.772 nan 8.380 nan 0.000 0.449 38 A N -0.020 122.743 122.820 -0.095 0.000 2.581 38 A HA 0.541 4.859 4.320 -0.003 0.000 0.294 38 A C -1.473 176.036 177.584 -0.124 0.000 1.035 38 A CA -0.653 51.322 52.037 -0.103 0.000 0.684 38 A CB 0.526 19.449 19.000 -0.129 0.000 1.282 38 A HN 0.010 nan 8.150 nan 0.000 0.417 39 I N 0.876 121.383 120.570 -0.106 0.000 2.412 39 I HA 0.546 4.714 4.170 -0.003 0.000 0.296 39 I C -0.640 175.419 176.117 -0.098 0.000 0.987 39 I CA -0.998 60.231 61.300 -0.118 0.000 1.180 39 I CB 2.088 40.038 38.000 -0.082 0.000 1.340 39 I HN 0.325 nan 8.210 nan 0.000 0.455 40 V N 5.960 125.813 119.914 -0.102 0.000 2.325 40 V HA 0.511 4.629 4.120 -0.003 0.000 0.280 40 V C 0.293 176.368 176.094 -0.032 0.000 1.016 40 V CA -0.527 61.734 62.300 -0.065 0.000 0.818 40 V CB 1.157 32.931 31.823 -0.081 0.000 1.019 40 V HN 0.820 nan 8.190 nan 0.000 0.434 41 A N 3.578 126.393 122.820 -0.008 0.000 2.316 41 A HA 0.679 4.997 4.320 -0.003 0.000 0.284 41 A C 0.684 178.305 177.584 0.061 0.000 1.115 41 A CA -0.230 51.816 52.037 0.015 0.000 0.812 41 A CB 0.888 19.893 19.000 0.008 0.000 1.064 41 A HN 1.570 nan 8.150 nan 0.000 0.489 42 V N 1.215 121.179 119.914 0.085 0.000 5.487 42 V HA -0.227 3.891 4.120 -0.003 0.000 0.302 42 V C 1.063 177.252 176.094 0.159 0.000 0.511 42 V CA 1.056 63.452 62.300 0.160 0.000 0.684 42 V CB -2.345 29.661 31.823 0.304 0.000 0.458 42 V HN 1.577 nan 8.190 nan 0.000 1.195 43 G N -0.075 108.795 108.800 0.117 0.000 2.641 43 G HA2 0.488 4.446 3.960 -0.003 0.000 0.239 43 G HA3 0.488 4.446 3.960 -0.003 0.000 0.239 43 G C 0.914 175.891 174.900 0.128 0.000 1.402 43 G CA 0.454 45.640 45.100 0.144 0.000 1.046 43 G HN 0.373 nan 8.290 nan 0.000 0.565 44 T N 0.130 114.781 114.554 0.161 0.000 2.788 44 T HA -0.100 4.248 4.350 -0.003 0.000 0.268 44 T C 2.489 177.238 174.700 0.081 0.000 1.044 44 T CA 1.955 64.122 62.100 0.111 0.000 1.139 44 T CB -0.373 68.584 68.868 0.149 0.000 0.867 44 T HN 0.374 nan 8.240 nan 0.000 0.454 45 T N 1.087 115.689 114.554 0.080 0.000 2.951 45 T HA 0.053 4.401 4.350 -0.003 0.000 0.268 45 T C 2.031 176.744 174.700 0.022 0.000 1.073 45 T CA 1.025 63.149 62.100 0.039 0.000 1.134 45 T CB -0.409 68.475 68.868 0.027 0.000 0.884 45 T HN 0.514 nan 8.240 nan 0.000 0.479 46 G N 0.848 109.669 108.800 0.036 0.000 3.124 46 G HA2 0.114 4.072 3.960 -0.003 0.000 0.212 46 G HA3 0.114 4.072 3.960 -0.003 0.000 0.212 46 G C 0.041 174.968 174.900 0.045 0.000 1.181 46 G CA -0.287 44.825 45.100 0.020 0.000 0.803 46 G HN 0.573 nan 8.290 nan 0.000 0.529 47 E N 0.040 120.279 120.200 0.065 0.000 2.252 47 E HA -0.257 4.091 4.350 -0.003 0.000 0.218 47 E C 1.616 178.286 176.600 0.117 0.000 1.253 47 E CA 0.350 56.812 56.400 0.105 0.000 0.705 47 E CB -1.720 28.090 29.700 0.184 0.000 1.172 47 E HN 0.664 nan 8.360 nan 0.000 0.369 48 S N -1.056 114.697 115.700 0.089 0.000 2.474 48 S HA -0.016 4.452 4.470 -0.003 0.000 0.235 48 S C 1.911 176.538 174.600 0.045 0.000 0.997 48 S CA 0.658 58.911 58.200 0.089 0.000 0.949 48 S CB 0.240 63.490 63.200 0.083 0.000 0.766 48 S HN 0.508 nan 8.310 nan 0.000 0.517 49 A N 1.619 124.450 122.820 0.018 0.000 2.119 49 A HA 0.159 4.477 4.320 -0.003 0.000 0.216 49 A C 1.981 179.576 177.584 0.019 0.000 1.152 49 A CA 1.146 53.177 52.037 -0.010 0.000 0.708 49 A CB -0.617 18.346 19.000 -0.062 0.000 0.805 49 A HN 0.710 nan 8.150 nan 0.000 0.460 50 T N -2.468 112.117 114.554 0.053 0.000 3.296 50 T HA 0.622 4.971 4.350 -0.003 0.000 0.285 50 T C -0.114 174.621 174.700 0.059 0.000 1.014 50 T CA -0.336 61.789 62.100 0.043 0.000 0.920 50 T CB -0.450 68.436 68.868 0.030 0.000 1.143 50 T HN 0.111 nan 8.240 nan 0.000 0.522 51 L N 1.277 122.556 121.223 0.093 0.000 2.334 51 L HA 0.577 4.915 4.340 -0.003 0.000 0.276 51 L C -0.465 176.463 176.870 0.098 0.000 1.014 51 L CA -1.157 53.757 54.840 0.124 0.000 0.815 51 L CB 1.441 43.618 42.059 0.197 0.000 1.268 51 L HN 0.071 nan 8.230 nan 0.000 0.428 52 D N 0.313 120.771 120.400 0.098 0.000 2.423 52 D HA 0.027 4.665 4.640 -0.003 0.000 0.238 52 D C 1.276 177.650 176.300 0.123 0.000 1.142 52 D CA -0.069 53.985 54.000 0.089 0.000 0.884 52 D CB 1.302 42.154 40.800 0.087 0.000 1.199 52 D HN 0.379 nan 8.370 nan 0.000 0.438 53 V N 0.537 120.507 119.914 0.094 0.000 2.453 53 V HA -0.285 3.833 4.120 -0.003 0.000 0.252 53 V C 1.782 177.972 176.094 0.160 0.000 1.068 53 V CA 2.086 64.455 62.300 0.115 0.000 1.070 53 V CB -0.729 31.141 31.823 0.079 0.000 0.664 53 V HN 0.622 nan 8.190 nan 0.000 0.461 54 E N 0.788 121.065 120.200 0.128 0.000 2.122 54 E HA -0.145 4.203 4.350 -0.003 0.000 0.190 54 E C 2.184 178.876 176.600 0.154 0.000 0.977 54 E CA 1.310 57.783 56.400 0.121 0.000 0.820 54 E CB -0.287 29.469 29.700 0.094 0.000 0.770 54 E HN 0.732 nan 8.360 nan 0.000 0.462 55 E N -0.584 119.719 120.200 0.172 0.000 2.208 55 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 55 E C 1.869 178.613 176.600 0.240 0.000 0.988 55 E CA 0.792 57.317 56.400 0.209 0.000 0.828 55 E CB -0.148 29.660 29.700 0.180 0.000 0.763 55 E HN 0.435 nan 8.360 nan 0.000 0.478 56 H N 1.179 120.327 119.070 0.129 0.000 2.395 56 H HA -0.072 4.481 4.556 -0.005 0.000 0.299 56 H C 2.016 177.412 175.328 0.112 0.000 1.070 56 H CA 1.398 57.517 56.048 0.119 0.000 1.356 56 H CB 0.201 30.023 29.762 0.099 0.000 1.401 56 H HN 0.217 nan 8.280 nan 0.000 0.524 57 I N -0.758 119.807 120.570 -0.009 0.000 2.584 57 I HA -0.112 4.056 4.170 -0.003 0.000 0.255 57 I C 2.352 178.455 176.117 -0.022 0.000 1.145 57 I CA 0.493 61.751 61.300 -0.070 0.000 1.462 57 I CB -0.503 37.514 38.000 0.029 0.000 1.102 57 I HN 0.115 nan 8.210 nan 0.000 0.433 58 Q N 1.559 121.394 119.800 0.059 0.000 2.020 58 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 58 Q C 2.623 178.683 176.000 0.100 0.000 0.982 58 Q CA 2.020 57.865 55.803 0.071 0.000 0.838 58 Q CB -0.277 28.576 28.738 0.191 0.000 0.899 58 Q HN 0.431 nan 8.270 nan 0.000 0.423 59 V N 0.413 120.462 119.914 0.226 0.000 2.231 59 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 59 V C 2.331 178.474 176.094 0.082 0.000 1.054 59 V CA 1.854 64.301 62.300 0.245 0.000 1.015 59 V CB -0.681 31.245 31.823 0.171 0.000 0.638 59 V HN 0.213 nan 8.190 nan 0.000 0.444 60 V N -0.358 119.535 119.914 -0.035 0.000 2.282 60 V HA -0.329 3.790 4.120 -0.003 0.000 0.249 60 V C 2.567 178.640 176.094 -0.035 0.000 1.057 60 V CA 2.361 64.624 62.300 -0.061 0.000 1.032 60 V CB -0.849 30.893 31.823 -0.135 0.000 0.645 60 V HN 0.469 nan 8.190 nan 0.000 0.447 61 R N 0.040 120.514 120.500 -0.044 0.000 2.122 61 R HA -0.189 4.150 4.340 -0.003 0.000 0.236 61 R C 2.400 178.665 176.300 -0.060 0.000 1.129 61 R CA 2.035 58.102 56.100 -0.054 0.000 0.925 61 R CB -0.452 29.804 30.300 -0.073 0.000 0.850 61 R HN 0.489 nan 8.270 nan 0.000 0.431 62 R N 0.346 120.796 120.500 -0.083 0.000 2.328 62 R HA -0.038 4.300 4.340 -0.003 0.000 0.207 62 R C 1.918 178.215 176.300 -0.004 0.000 1.056 62 R CA 0.568 56.615 56.100 -0.089 0.000 1.016 62 R CB 0.026 30.200 30.300 -0.210 0.000 0.872 62 R HN 0.152 nan 8.270 nan 0.000 0.471 63 V N -0.409 119.514 119.914 0.016 0.000 2.436 63 V HA -0.109 4.010 4.120 -0.003 0.000 0.240 63 V C 2.227 178.324 176.094 0.005 0.000 1.040 63 V CA 0.843 63.159 62.300 0.028 0.000 1.052 63 V CB -0.018 31.824 31.823 0.031 0.000 0.707 63 V HN 0.003 nan 8.190 nan 0.000 0.469 64 V N 0.494 120.403 119.914 -0.008 0.000 2.324 64 V HA -0.316 3.802 4.120 -0.003 0.000 0.250 64 V C 2.355 178.440 176.094 -0.015 0.000 1.060 64 V CA 2.420 64.712 62.300 -0.013 0.000 1.042 64 V CB -0.675 31.136 31.823 -0.019 0.000 0.650 64 V HN 0.546 nan 8.190 nan 0.000 0.450 65 D N -0.754 119.632 120.400 -0.024 0.000 2.104 65 D HA -0.215 4.424 4.640 -0.003 0.000 0.194 65 D C 2.253 178.543 176.300 -0.017 0.000 0.994 65 D CA 1.696 55.679 54.000 -0.029 0.000 0.830 65 D CB -0.110 40.661 40.800 -0.049 0.000 0.959 65 D HN 0.547 nan 8.370 nan 0.000 0.452 66 Q N -0.090 119.705 119.800 -0.008 0.000 2.096 66 Q HA -0.066 4.272 4.340 -0.003 0.000 0.197 66 Q C 2.183 178.187 176.000 0.008 0.000 0.964 66 Q CA 0.630 56.436 55.803 0.004 0.000 0.838 66 Q CB 0.223 28.973 28.738 0.020 0.000 0.906 66 Q HN 0.076 nan 8.270 nan 0.000 0.444 67 V N 1.289 121.208 119.914 0.008 0.000 2.287 67 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 67 V C 1.135 177.229 176.094 -0.000 0.000 1.053 67 V CA 1.923 64.226 62.300 0.005 0.000 1.027 67 V CB -0.581 31.242 31.823 0.000 0.000 0.646 67 V HN 0.591 nan 8.190 nan 0.000 0.447 68 K N -0.602 119.795 120.400 -0.004 0.000 3.239 68 K HA -0.214 4.105 4.320 -0.003 0.000 0.270 68 K C 0.774 177.371 176.600 -0.006 0.000 1.049 68 K CA 0.449 56.732 56.287 -0.006 0.000 0.769 68 K CB -1.508 30.989 32.500 -0.005 0.000 1.305 68 K HN 0.984 nan 8.250 nan 0.000 0.469 69 G N -0.191 108.605 108.800 -0.007 0.000 2.196 69 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.268 69 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.268 69 G C 0.893 175.788 174.900 -0.008 0.000 0.975 69 G CA 0.852 45.948 45.100 -0.007 0.000 0.648 69 G HN 0.578 nan 8.290 nan 0.000 0.538 70 R N 0.089 120.585 120.500 -0.007 0.000 2.066 70 R HA 0.210 4.548 4.340 -0.003 0.000 0.232 70 R C 1.712 178.005 176.300 -0.011 0.000 1.131 70 R CA 1.632 57.728 56.100 -0.007 0.000 0.955 70 R CB -0.199 30.098 30.300 -0.005 0.000 0.851 70 R HN 0.774 nan 8.270 nan 0.000 0.432 71 I N -2.279 118.283 120.570 -0.014 0.000 2.934 71 I HA 0.498 4.666 4.170 -0.003 0.000 0.306 71 I C -2.829 173.273 176.117 -0.024 0.000 1.110 71 I CA -3.424 57.864 61.300 -0.021 0.000 1.019 71 I CB 2.263 40.248 38.000 -0.026 0.000 1.227 71 I HN -0.309 nan 8.210 nan 0.000 0.434 72 P HA 0.139 nan 4.420 nan 0.000 0.267 72 P C -0.763 176.512 177.300 -0.041 0.000 1.205 72 P CA -0.038 63.041 63.100 -0.035 0.000 0.765 72 P CB 0.784 32.458 31.700 -0.043 0.000 0.828 73 V N 6.013 125.908 119.914 -0.031 0.000 2.347 73 V HA 0.327 4.446 4.120 -0.003 0.000 0.280 73 V C 0.374 176.452 176.094 -0.027 0.000 1.021 73 V CA -0.360 61.922 62.300 -0.031 0.000 0.847 73 V CB 0.870 32.681 31.823 -0.020 0.000 0.990 73 V HN 0.409 nan 8.190 nan 0.000 0.444 74 I N 4.291 124.839 120.570 -0.036 0.000 2.354 74 I HA 0.691 4.859 4.170 -0.003 0.000 0.292 74 I C 0.426 176.544 176.117 0.002 0.000 0.989 74 I CA -0.409 60.878 61.300 -0.023 0.000 1.188 74 I CB 1.767 39.735 38.000 -0.053 0.000 1.342 74 I HN 0.644 nan 8.210 nan 0.000 0.457 75 A N 4.643 127.482 122.820 0.031 0.000 2.304 75 A HA 0.723 5.041 4.320 -0.003 0.000 0.323 75 A C 0.248 177.909 177.584 0.129 0.000 1.195 75 A CA -0.555 51.522 52.037 0.067 0.000 0.826 75 A CB 0.978 20.010 19.000 0.053 0.000 1.184 75 A HN 0.832 nan 8.150 nan 0.000 0.496 76 G N 0.732 109.637 108.800 0.175 0.000 2.364 76 G HA2 0.431 4.389 3.960 -0.003 0.000 0.267 76 G HA3 0.431 4.389 3.960 -0.003 0.000 0.267 76 G C 0.603 175.662 174.900 0.265 0.000 1.233 76 G CA 0.564 45.790 45.100 0.210 0.000 0.885 76 G HN 1.337 nan 8.290 nan 0.000 0.490 77 T N -0.586 114.094 114.554 0.210 0.000 3.253 77 T HA 0.307 4.655 4.350 -0.003 0.000 0.299 77 T C 0.928 175.719 174.700 0.151 0.000 0.927 77 T CA 0.314 62.516 62.100 0.171 0.000 0.926 77 T CB 0.278 69.256 68.868 0.183 0.000 1.183 77 T HN 0.750 nan 8.240 nan 0.000 0.557 78 G N 0.980 109.897 108.800 0.195 0.000 2.403 78 G HA2 0.619 4.577 3.960 -0.003 0.000 0.259 78 G HA3 0.619 4.577 3.960 -0.003 0.000 0.259 78 G C -0.088 174.954 174.900 0.236 0.000 1.244 78 G CA -0.021 45.224 45.100 0.242 0.000 0.849 78 G HN 0.740 nan 8.290 nan 0.000 0.532 79 A N 1.945 124.883 122.820 0.196 0.000 2.387 79 A HA 0.692 5.010 4.320 -0.003 0.000 0.298 79 A C 0.723 178.265 177.584 -0.070 0.000 1.165 79 A CA -0.614 51.489 52.037 0.110 0.000 0.814 79 A CB 1.337 20.371 19.000 0.058 0.000 1.357 79 A HN 0.719 nan 8.150 nan 0.000 0.443 80 N N -0.601 117.870 118.700 -0.380 0.000 2.203 80 N HA 0.090 4.828 4.740 -0.003 0.000 0.207 80 N C -0.137 175.192 175.510 -0.302 0.000 1.130 80 N CA 0.532 53.273 53.050 -0.515 0.000 0.861 80 N CB 0.625 38.590 38.487 -0.869 0.000 1.005 80 N HN 0.362 nan 8.380 nan 0.000 0.507 81 S N -0.694 114.914 115.700 -0.152 0.000 2.437 81 S HA 0.329 4.797 4.470 -0.003 0.000 0.305 81 S C 0.716 175.321 174.600 0.008 0.000 1.109 81 S CA -0.503 57.647 58.200 -0.083 0.000 1.099 81 S CB 0.871 64.037 63.200 -0.058 0.000 1.004 81 S HN 0.179 nan 8.310 nan 0.000 0.475 82 T N 4.800 119.368 114.554 0.025 0.000 2.788 82 T HA -0.105 4.243 4.350 -0.003 0.000 0.268 82 T C 1.850 176.488 174.700 -0.104 0.000 1.044 82 T CA 1.322 63.426 62.100 0.007 0.000 1.139 82 T CB -0.210 68.592 68.868 -0.110 0.000 0.867 82 T HN 0.692 nan 8.240 nan 0.000 0.454 83 R N 0.965 121.407 120.500 -0.097 0.000 2.090 83 R HA -0.029 4.309 4.340 -0.003 0.000 0.228 83 R C 2.381 178.672 176.300 -0.016 0.000 1.110 83 R CA 1.360 57.422 56.100 -0.064 0.000 0.973 83 R CB -0.116 30.154 30.300 -0.049 0.000 0.869 83 R HN 0.462 nan 8.270 nan 0.000 0.440 84 E N -0.291 119.903 120.200 -0.009 0.000 2.268 84 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 84 E C 1.530 178.145 176.600 0.025 0.000 0.995 84 E CA 0.863 57.269 56.400 0.009 0.000 0.836 84 E CB 0.061 29.765 29.700 0.006 0.000 0.763 84 E HN 0.479 nan 8.360 nan 0.000 0.491 85 A N 0.338 123.177 122.820 0.031 0.000 1.854 85 A HA -0.083 4.235 4.320 -0.003 0.000 0.214 85 A C 2.336 179.949 177.584 0.047 0.000 1.192 85 A CA 1.080 53.148 52.037 0.052 0.000 0.611 85 A CB -0.593 18.441 19.000 0.057 0.000 0.832 85 A HN 0.188 nan 8.150 nan 0.000 0.442 86 V N 0.344 120.276 119.914 0.030 0.000 2.453 86 V HA -0.293 3.825 4.120 -0.003 0.000 0.252 86 V C 2.987 179.117 176.094 0.060 0.000 1.068 86 V CA 1.932 64.266 62.300 0.057 0.000 1.070 86 V CB -1.426 30.445 31.823 0.081 0.000 0.664 86 V HN 0.603 nan 8.190 nan 0.000 0.461 87 A N -0.248 122.602 122.820 0.051 0.000 1.902 87 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 87 A C 2.222 179.850 177.584 0.074 0.000 1.181 87 A CA 1.815 53.885 52.037 0.055 0.000 0.623 87 A CB -0.457 18.568 19.000 0.042 0.000 0.818 87 A HN 0.512 nan 8.150 nan 0.000 0.443 88 L N -1.026 120.242 121.223 0.076 0.000 2.179 88 L HA -0.079 4.260 4.340 -0.003 0.000 0.208 88 L C 2.644 179.610 176.870 0.161 0.000 1.096 88 L CA 1.400 56.307 54.840 0.112 0.000 0.779 88 L CB -0.471 41.607 42.059 0.032 0.000 0.922 88 L HN 0.345 nan 8.230 nan 0.000 0.443 89 T N -1.114 113.511 114.554 0.118 0.000 2.812 89 T HA -0.194 4.154 4.350 -0.003 0.000 0.264 89 T C 1.726 176.481 174.700 0.091 0.000 1.042 89 T CA 1.066 63.232 62.100 0.110 0.000 1.140 89 T CB -0.035 68.888 68.868 0.091 0.000 0.870 89 T HN 0.299 nan 8.240 nan 0.000 0.445 90 E N 0.843 121.090 120.200 0.079 0.000 2.070 90 E HA -0.188 4.160 4.350 -0.003 0.000 0.197 90 E C 2.378 179.019 176.600 0.067 0.000 1.004 90 E CA 1.172 57.610 56.400 0.063 0.000 0.805 90 E CB -0.174 29.561 29.700 0.058 0.000 0.744 90 E HN 0.475 nan 8.360 nan 0.000 0.451 91 A N 1.006 123.880 122.820 0.091 0.000 1.873 91 A HA -0.093 4.225 4.320 -0.003 0.000 0.215 91 A C 2.383 180.012 177.584 0.076 0.000 1.186 91 A CA 1.789 53.883 52.037 0.095 0.000 0.616 91 A CB -0.789 18.299 19.000 0.147 0.000 0.823 91 A HN 0.390 nan 8.150 nan 0.000 0.442 92 A N -0.136 122.745 122.820 0.102 0.000 1.940 92 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 92 A C 2.122 179.727 177.584 0.034 0.000 1.176 92 A CA 2.129 54.199 52.037 0.055 0.000 0.631 92 A CB -0.464 18.594 19.000 0.097 0.000 0.814 92 A HN 0.610 nan 8.150 nan 0.000 0.446 93 K N 0.580 121.006 120.400 0.044 0.000 2.002 93 K HA -0.118 4.201 4.320 -0.003 0.000 0.209 93 K C 1.452 178.064 176.600 0.021 0.000 1.048 93 K CA 1.651 57.956 56.287 0.031 0.000 0.930 93 K CB -0.268 32.252 32.500 0.034 0.000 0.714 93 K HN 0.503 nan 8.250 nan 0.000 0.438 94 S N -0.718 114.997 115.700 0.024 0.000 3.227 94 S HA 0.166 4.634 4.470 -0.003 0.000 0.249 94 S C 0.694 175.300 174.600 0.010 0.000 1.322 94 S CA -0.082 58.128 58.200 0.017 0.000 1.253 94 S CB 0.375 63.588 63.200 0.022 0.000 1.076 94 S HN 0.460 nan 8.310 nan 0.000 0.471 95 G N -0.408 108.394 108.800 0.002 0.000 2.626 95 G HA2 0.498 4.457 3.960 -0.003 0.000 0.193 95 G HA3 0.498 4.457 3.960 -0.003 0.000 0.193 95 G C 0.847 175.738 174.900 -0.015 0.000 1.195 95 G CA 0.033 45.125 45.100 -0.013 0.000 0.864 95 G HN 1.436 nan 8.290 nan 0.000 0.790 96 G N -0.419 108.377 108.800 -0.007 0.000 2.163 96 G HA2 0.213 4.171 3.960 -0.003 0.000 0.213 96 G HA3 0.213 4.171 3.960 -0.003 0.000 0.213 96 G C 0.654 175.550 174.900 -0.007 0.000 0.991 96 G CA 0.499 45.594 45.100 -0.008 0.000 0.653 96 G HN 1.460 nan 8.290 nan 0.000 0.518 97 A N -0.130 122.688 122.820 -0.005 0.000 2.429 97 A HA 0.541 4.859 4.320 -0.003 0.000 0.242 97 A C 0.987 178.572 177.584 0.001 0.000 1.088 97 A CA 1.321 53.356 52.037 -0.003 0.000 0.784 97 A CB 0.267 19.269 19.000 0.004 0.000 1.038 97 A HN 0.254 nan 8.150 nan 0.000 0.501 98 D N -0.682 119.718 120.400 -0.001 0.000 2.355 98 D HA 0.451 5.090 4.640 -0.003 0.000 0.206 98 D C 0.404 176.707 176.300 0.006 0.000 1.010 98 D CA 1.500 55.500 54.000 -0.000 0.000 0.875 98 D CB 0.428 41.224 40.800 -0.007 0.000 0.966 98 D HN 0.823 nan 8.370 nan 0.000 0.512 99 A N -0.884 121.941 122.820 0.008 0.000 2.564 99 A HA 0.632 4.950 4.320 -0.003 0.000 0.291 99 A C -1.548 176.053 177.584 0.028 0.000 1.102 99 A CA -0.704 51.343 52.037 0.017 0.000 0.660 99 A CB 0.971 19.977 19.000 0.009 0.000 1.283 99 A HN 0.141 nan 8.150 nan 0.000 0.430 100 C N -0.069 119.256 119.300 0.042 0.000 2.634 100 C HA 0.766 5.224 4.460 -0.003 0.000 0.313 100 C C -0.796 174.237 174.990 0.071 0.000 1.198 100 C CA -0.481 58.577 59.018 0.067 0.000 1.605 100 C CB 1.170 28.962 27.740 0.088 0.000 2.196 100 C HN 0.857 nan 8.230 nan 0.000 0.486 101 L N 3.349 124.630 121.223 0.098 0.000 2.280 101 L HA 0.724 5.062 4.340 -0.003 0.000 0.287 101 L C -1.072 175.917 176.870 0.200 0.000 1.023 101 L CA -0.086 54.826 54.840 0.120 0.000 0.819 101 L CB 0.547 42.664 42.059 0.097 0.000 1.212 101 L HN 0.571 nan 8.230 nan 0.000 0.420 102 L N 6.036 127.381 121.223 0.203 0.000 2.325 102 L HA 0.545 4.883 4.340 -0.003 0.000 0.281 102 L C -0.180 176.897 176.870 0.345 0.000 1.004 102 L CA -0.551 54.456 54.840 0.278 0.000 0.823 102 L CB 1.787 44.021 42.059 0.291 0.000 1.236 102 L HN 0.391 nan 8.230 nan 0.000 0.415 103 V N 2.847 122.956 119.914 0.324 0.000 2.686 103 V HA 0.371 4.489 4.120 -0.003 0.000 0.295 103 V C 0.572 176.871 176.094 0.343 0.000 1.057 103 V CA -0.327 62.061 62.300 0.146 0.000 1.012 103 V CB 1.865 33.577 31.823 -0.185 0.000 1.006 103 V HN 0.919 nan 8.190 nan 0.000 0.477 104 T N 5.614 120.367 114.554 0.331 0.000 2.946 104 T HA 0.181 4.529 4.350 -0.003 0.000 0.311 104 T C -2.569 172.185 174.700 0.091 0.000 1.063 104 T CA -0.936 61.361 62.100 0.328 0.000 1.139 104 T CB 0.271 69.289 68.868 0.250 0.000 0.994 104 T HN 0.638 nan 8.240 nan 0.000 0.547 105 P HA 0.072 nan 4.420 nan 0.000 0.257 105 P C -0.441 176.757 177.300 -0.170 0.000 1.189 105 P CA -0.002 62.904 63.100 -0.324 0.000 0.780 105 P CB -0.443 30.937 31.700 -0.533 0.000 0.772 106 Y N 2.230 122.504 120.300 -0.043 0.000 2.336 106 Y HA 0.236 4.786 4.550 0.000 0.000 0.331 106 Y C 1.535 177.489 175.900 0.090 0.000 1.211 106 Y CA -1.026 57.082 58.100 0.013 0.000 1.346 106 Y CB 0.024 38.495 38.460 0.018 0.000 1.271 106 Y HN 0.474 nan 8.280 nan 0.000 0.538 107 Y N 0.619 120.965 120.300 0.076 0.000 3.681 107 Y HA -0.465 4.084 4.550 -0.002 0.000 0.406 107 Y C 1.321 177.200 175.900 -0.035 0.000 1.163 107 Y CA 1.983 60.101 58.100 0.030 0.000 2.338 107 Y CB -1.796 36.706 38.460 0.071 0.000 0.885 107 Y HN 0.815 nan 8.280 nan 0.000 0.491 108 N N 0.821 119.424 118.700 -0.161 0.000 2.216 108 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 108 N C 0.358 175.737 175.510 -0.219 0.000 1.017 108 N CA 1.760 54.663 53.050 -0.244 0.000 0.861 108 N CB -0.152 38.197 38.487 -0.230 0.000 0.986 108 N HN 0.419 nan 8.380 nan 0.000 0.428 109 K N -0.417 119.887 120.400 -0.159 0.000 3.244 109 K HA -0.127 4.191 4.320 -0.003 0.000 0.270 109 K C -2.521 174.015 176.600 -0.106 0.000 1.016 109 K CA 0.083 56.301 56.287 -0.115 0.000 0.754 109 K CB -0.939 31.493 32.500 -0.112 0.000 1.326 109 K HN 0.324 nan 8.250 nan 0.000 0.465 110 P HA 0.012 nan 4.420 nan 0.000 0.270 110 P C 0.155 177.418 177.300 -0.061 0.000 1.223 110 P CA -0.388 62.645 63.100 -0.113 0.000 0.785 110 P CB 0.613 32.212 31.700 -0.169 0.000 0.923 111 T N -1.353 113.175 114.554 -0.043 0.000 2.816 111 T HA 0.080 4.428 4.350 -0.003 0.000 0.282 111 T C 1.216 175.922 174.700 0.010 0.000 0.993 111 T CA -0.580 61.511 62.100 -0.015 0.000 0.994 111 T CB 0.436 69.298 68.868 -0.010 0.000 1.025 111 T HN 0.232 nan 8.240 nan 0.000 0.529 112 Q N 0.238 120.055 119.800 0.028 0.000 2.096 112 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 112 Q C 2.126 178.183 176.000 0.095 0.000 0.982 112 Q CA 2.000 57.840 55.803 0.062 0.000 0.850 112 Q CB -0.596 28.170 28.738 0.047 0.000 0.901 112 Q HN 0.915 nan 8.270 nan 0.000 0.422 113 E N 0.124 120.363 120.200 0.066 0.000 2.110 113 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 113 E C 1.925 178.604 176.600 0.132 0.000 0.988 113 E CA 1.549 58.004 56.400 0.092 0.000 0.804 113 E CB -0.662 29.062 29.700 0.040 0.000 0.745 113 E HN 0.362 nan 8.360 nan 0.000 0.458 114 G N 0.010 108.846 108.800 0.060 0.000 2.403 114 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.216 114 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.216 114 G C 1.650 176.548 174.900 -0.003 0.000 1.154 114 G CA 0.744 45.855 45.100 0.019 0.000 0.784 114 G HN 0.229 nan 8.290 nan 0.000 0.538 115 M N -0.732 118.867 119.600 -0.001 0.000 2.117 115 M HA -0.043 4.435 4.480 -0.003 0.000 0.262 115 M C 2.362 178.714 176.300 0.088 0.000 1.065 115 M CA 1.387 56.662 55.300 -0.043 0.000 1.114 115 M CB -0.367 32.279 32.600 0.077 0.000 1.361 115 M HN 0.373 nan 8.290 nan 0.000 0.408 116 Y N 1.008 121.365 120.300 0.096 0.000 2.114 116 Y HA -0.314 4.234 4.550 -0.003 0.000 0.284 116 Y C 2.445 178.424 175.900 0.131 0.000 1.143 116 Y CA 2.070 60.262 58.100 0.153 0.000 1.135 116 Y CB -0.407 38.114 38.460 0.101 0.000 0.980 116 Y HN 0.154 nan 8.280 nan 0.000 0.499 117 Q N -0.839 119.021 119.800 0.100 0.000 2.364 117 Q HA -0.161 4.177 4.340 -0.003 0.000 0.207 117 Q C 1.939 177.924 176.000 -0.025 0.000 0.970 117 Q CA 1.725 57.531 55.803 0.004 0.000 0.888 117 Q CB -0.438 28.377 28.738 0.127 0.000 0.951 117 Q HN 0.759 nan 8.270 nan 0.000 0.469 118 H N -1.271 117.693 119.070 -0.176 0.000 2.284 118 H HA -0.079 4.475 4.556 -0.004 0.000 0.304 118 H C 1.024 176.234 175.328 -0.197 0.000 1.069 118 H CA 1.984 57.865 56.048 -0.277 0.000 1.327 118 H CB -0.268 29.176 29.762 -0.529 0.000 1.387 118 H HN 0.257 nan 8.280 nan 0.000 0.498 119 F N 0.606 120.504 119.950 -0.087 0.000 2.186 119 F HA 0.033 4.558 4.527 -0.004 0.000 0.299 119 F C 2.863 178.562 175.800 -0.167 0.000 1.090 119 F CA 1.296 59.212 58.000 -0.140 0.000 1.307 119 F CB -0.569 38.423 39.000 -0.014 0.000 1.019 119 F HN 0.179 nan 8.300 nan 0.000 0.489 120 R N -0.613 119.826 120.500 -0.101 0.000 2.092 120 R HA -0.188 4.151 4.340 -0.003 0.000 0.231 120 R C 2.208 178.474 176.300 -0.056 0.000 1.119 120 R CA 1.607 57.616 56.100 -0.152 0.000 0.970 120 R CB -0.550 29.540 30.300 -0.351 0.000 0.864 120 R HN 0.373 nan 8.270 nan 0.000 0.440 121 H N 0.362 119.354 119.070 -0.131 0.000 2.290 121 H HA -0.106 4.448 4.556 -0.003 0.000 0.298 121 H C 1.995 177.273 175.328 -0.083 0.000 1.087 121 H CA 2.586 58.575 56.048 -0.098 0.000 1.291 121 H CB -0.089 29.609 29.762 -0.107 0.000 1.369 121 H HN 0.185 nan 8.280 nan 0.000 0.492 122 I N 0.391 121.031 120.570 0.117 0.000 2.226 122 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 122 I C 2.790 178.933 176.117 0.042 0.000 1.100 122 I CA 1.002 62.349 61.300 0.079 0.000 1.374 122 I CB -0.578 37.432 38.000 0.016 0.000 1.057 122 I HN 0.441 nan 8.210 nan 0.000 0.413 123 A N 0.539 123.378 122.820 0.032 0.000 1.972 123 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 123 A C 2.198 179.777 177.584 -0.009 0.000 1.169 123 A CA 1.616 53.665 52.037 0.019 0.000 0.635 123 A CB -0.512 18.501 19.000 0.022 0.000 0.810 123 A HN 0.474 nan 8.150 nan 0.000 0.446 124 E N -0.309 119.863 120.200 -0.046 0.000 2.072 124 E HA -0.044 4.304 4.350 -0.003 0.000 0.190 124 E C 2.333 178.888 176.600 -0.075 0.000 0.982 124 E CA 0.874 57.228 56.400 -0.076 0.000 0.803 124 E CB -0.253 29.364 29.700 -0.138 0.000 0.755 124 E HN 0.611 nan 8.360 nan 0.000 0.453 125 A N 1.121 123.891 122.820 -0.083 0.000 1.898 125 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 125 A C 1.222 178.804 177.584 -0.004 0.000 1.181 125 A CA 0.736 52.743 52.037 -0.050 0.000 0.620 125 A CB 0.163 19.159 19.000 -0.006 0.000 0.819 125 A HN 0.072 nan 8.150 nan 0.000 0.442 126 V N 0.015 119.938 119.914 0.014 0.000 2.350 126 V HA 0.545 4.663 4.120 -0.003 0.000 0.285 126 V C 0.374 176.480 176.094 0.020 0.000 1.014 126 V CA -0.563 61.751 62.300 0.024 0.000 0.831 126 V CB 0.765 32.613 31.823 0.040 0.000 1.000 126 V HN 0.465 nan 8.190 nan 0.000 0.433 127 A N 6.689 129.518 122.820 0.015 0.000 3.017 127 A HA 0.520 4.838 4.320 -0.003 0.000 0.283 127 A C -0.143 177.452 177.584 0.019 0.000 1.892 127 A CA 0.591 52.636 52.037 0.014 0.000 1.469 127 A CB -0.760 18.246 19.000 0.010 0.000 0.999 127 A HN 0.852 nan 8.150 nan 0.000 0.605 128 I N 1.786 122.369 120.570 0.023 0.000 2.753 128 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 128 I C -2.850 173.283 176.117 0.027 0.000 1.425 128 I CA -2.415 58.900 61.300 0.025 0.000 1.039 128 I CB 2.681 40.699 38.000 0.030 0.000 1.349 128 I HN 0.170 nan 8.210 nan 0.000 0.430 129 P HA 0.104 nan 4.420 nan 0.000 0.265 129 P C -1.671 175.643 177.300 0.025 0.000 1.187 129 P CA 0.212 63.325 63.100 0.022 0.000 0.766 129 P CB 0.335 32.044 31.700 0.016 0.000 0.820 130 Q N 1.654 121.466 119.800 0.021 0.000 2.331 130 Q HA 0.572 4.910 4.340 -0.003 0.000 0.272 130 Q C -0.842 175.151 176.000 -0.013 0.000 1.062 130 Q CA -0.481 55.333 55.803 0.018 0.000 0.806 130 Q CB 2.094 30.850 28.738 0.029 0.000 1.312 130 Q HN 0.370 nan 8.270 nan 0.000 0.431 131 I N 3.433 123.997 120.570 -0.010 0.000 2.382 131 I HA 0.287 4.455 4.170 -0.003 0.000 0.285 131 I C -0.270 175.822 176.117 -0.041 0.000 1.007 131 I CA -0.620 60.660 61.300 -0.034 0.000 1.142 131 I CB 0.899 38.924 38.000 0.041 0.000 1.289 131 I HN 0.393 nan 8.210 nan 0.000 0.453 132 L N 5.499 126.653 121.223 -0.115 0.000 2.482 132 L HA 0.082 4.420 4.340 -0.003 0.000 0.273 132 L C -0.694 176.210 176.870 0.056 0.000 1.228 132 L CA 0.181 54.921 54.840 -0.166 0.000 0.827 132 L CB 0.055 41.980 42.059 -0.224 0.000 1.099 132 L HN 0.482 nan 8.230 nan 0.000 0.494 133 Y N 2.214 122.486 120.300 -0.047 0.000 2.317 133 Y HA 0.340 4.887 4.550 -0.005 0.000 0.325 133 Y C -0.842 175.115 175.900 0.095 0.000 1.066 133 Y CA -1.810 56.320 58.100 0.050 0.000 1.203 133 Y CB 1.196 39.706 38.460 0.084 0.000 1.127 133 Y HN 0.540 nan 8.280 nan 0.000 0.451 134 N N 4.040 122.999 118.700 0.432 0.000 2.444 134 N HA 0.522 5.260 4.740 -0.003 0.000 0.262 134 N C -1.809 173.870 175.510 0.282 0.000 0.974 134 N CA -0.191 53.020 53.050 0.269 0.000 0.933 134 N CB 1.523 40.119 38.487 0.181 0.000 1.137 134 N HN 0.381 nan 8.380 nan 0.000 0.498 135 V N 6.866 126.881 119.914 0.168 0.000 2.791 135 V HA 0.390 4.508 4.120 -0.003 0.000 0.258 135 V C -2.159 173.973 176.094 0.065 0.000 0.875 135 V CA -1.389 60.995 62.300 0.140 0.000 0.922 135 V CB 1.488 33.415 31.823 0.174 0.000 1.034 135 V HN 0.598 nan 8.190 nan 0.000 0.492 136 P HA -0.034 nan 4.420 nan 0.000 0.215 136 P C 1.700 179.026 177.300 0.043 0.000 1.153 136 P CA 1.901 65.032 63.100 0.052 0.000 0.853 136 P CB 0.156 31.885 31.700 0.049 0.000 0.788 137 G N -0.620 108.205 108.800 0.042 0.000 2.516 137 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.221 137 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.221 137 G C 1.640 176.563 174.900 0.038 0.000 1.107 137 G CA 0.618 45.740 45.100 0.036 0.000 0.747 137 G HN 0.277 nan 8.290 nan 0.000 0.567 138 R N -0.935 119.585 120.500 0.034 0.000 2.225 138 R HA 0.049 4.388 4.340 -0.003 0.000 0.194 138 R C 2.934 179.249 176.300 0.026 0.000 0.949 138 R CA 1.144 57.255 56.100 0.019 0.000 1.088 138 R CB -0.332 29.965 30.300 -0.005 0.000 1.106 138 R HN 0.450 nan 8.270 nan 0.000 0.566 139 T N -1.758 112.818 114.554 0.035 0.000 2.812 139 T HA -0.013 4.335 4.350 -0.003 0.000 0.264 139 T C 1.111 175.865 174.700 0.090 0.000 1.042 139 T CA 1.192 63.342 62.100 0.083 0.000 1.140 139 T CB -0.050 68.860 68.868 0.069 0.000 0.870 139 T HN 0.100 nan 8.240 nan 0.000 0.445 140 S N -0.163 115.574 115.700 0.062 0.000 3.091 140 S HA -0.151 4.317 4.470 -0.003 0.000 0.275 140 S C 0.420 175.040 174.600 0.033 0.000 1.306 140 S CA 0.434 58.664 58.200 0.050 0.000 1.083 140 S CB -2.460 60.779 63.200 0.065 0.000 1.313 140 S HN 1.265 nan 8.310 nan 0.000 0.673 141 C N -0.128 119.194 119.300 0.037 0.000 3.108 141 C HA 0.948 5.406 4.460 -0.003 0.000 0.321 141 C C -1.208 173.808 174.990 0.044 0.000 1.357 141 C CA -0.616 58.418 59.018 0.027 0.000 1.562 141 C CB 2.063 29.809 27.740 0.010 0.000 2.003 141 C HN 0.453 nan 8.230 nan 0.000 0.460 142 D N 0.815 121.244 120.400 0.048 0.000 2.891 142 D HA 0.295 4.934 4.640 -0.003 0.000 0.224 142 D C -1.118 175.230 176.300 0.079 0.000 1.321 142 D CA -0.141 53.898 54.000 0.064 0.000 0.929 142 D CB 1.648 42.478 40.800 0.050 0.000 1.551 142 D HN 0.876 nan 8.370 nan 0.000 0.574 143 M N 5.397 125.064 119.600 0.110 0.000 2.383 143 M HA 0.321 4.799 4.480 -0.003 0.000 0.337 143 M C -0.685 175.676 176.300 0.102 0.000 1.422 143 M CA -0.356 55.023 55.300 0.133 0.000 1.333 143 M CB -0.052 32.663 32.600 0.191 0.000 1.488 143 M HN 0.364 nan 8.290 nan 0.000 0.454 144 L N 7.821 129.092 121.223 0.080 0.000 2.543 144 L HA 0.009 4.347 4.340 -0.003 0.000 0.285 144 L C -1.111 175.794 176.870 0.059 0.000 1.236 144 L CA -0.903 53.971 54.840 0.058 0.000 0.871 144 L CB 0.054 42.138 42.059 0.042 0.000 1.121 144 L HN 0.548 nan 8.230 nan 0.000 0.501 145 P HA -0.198 nan 4.420 nan 0.000 0.217 145 P C 0.907 178.221 177.300 0.022 0.000 1.148 145 P CA 1.337 64.459 63.100 0.036 0.000 0.828 145 P CB 0.219 31.934 31.700 0.025 0.000 0.783 146 E N -0.768 119.442 120.200 0.017 0.000 2.209 146 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 146 E C 1.954 178.560 176.600 0.009 0.000 0.993 146 E CA 1.597 57.998 56.400 0.002 0.000 0.819 146 E CB -0.996 28.702 29.700 -0.002 0.000 0.745 146 E HN 0.283 nan 8.360 nan 0.000 0.477 147 T N -0.507 114.074 114.554 0.044 0.000 3.009 147 T HA 0.007 4.355 4.350 -0.003 0.000 0.258 147 T C 1.925 176.691 174.700 0.109 0.000 1.063 147 T CA 0.389 62.542 62.100 0.088 0.000 1.139 147 T CB 0.034 68.988 68.868 0.143 0.000 0.890 147 T HN -0.035 nan 8.240 nan 0.000 0.471 148 V N 1.820 121.783 119.914 0.081 0.000 2.343 148 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 148 V C 2.510 178.567 176.094 -0.063 0.000 1.051 148 V CA 1.792 64.126 62.300 0.057 0.000 1.036 148 V CB -0.511 31.361 31.823 0.081 0.000 0.654 148 V HN 0.551 nan 8.190 nan 0.000 0.451 149 E N 0.288 120.448 120.200 -0.066 0.000 2.033 149 E HA -0.295 4.053 4.350 -0.003 0.000 0.199 149 E C 2.481 179.013 176.600 -0.114 0.000 1.011 149 E CA 1.844 58.170 56.400 -0.122 0.000 0.815 149 E CB -0.114 29.542 29.700 -0.073 0.000 0.755 149 E HN 0.500 nan 8.360 nan 0.000 0.451 150 R N 0.019 120.496 120.500 -0.038 0.000 2.094 150 R HA -0.186 4.152 4.340 -0.003 0.000 0.239 150 R C 2.682 179.051 176.300 0.115 0.000 1.137 150 R CA 1.825 57.931 56.100 0.011 0.000 0.943 150 R CB -0.521 29.747 30.300 -0.054 0.000 0.850 150 R HN 0.275 nan 8.270 nan 0.000 0.433 151 L N 0.678 121.999 121.223 0.163 0.000 2.081 151 L HA -0.227 4.112 4.340 -0.003 0.000 0.212 151 L C 2.493 179.329 176.870 -0.057 0.000 1.080 151 L CA 1.658 56.575 54.840 0.129 0.000 0.754 151 L CB -0.542 41.602 42.059 0.142 0.000 0.893 151 L HN 0.342 nan 8.230 nan 0.000 0.433 152 S N -0.917 114.565 115.700 -0.363 0.000 2.465 152 S HA -0.174 4.294 4.470 -0.003 0.000 0.241 152 S C 1.684 176.111 174.600 -0.288 0.000 1.000 152 S CA 0.856 58.582 58.200 -0.789 0.000 0.964 152 S CB -0.320 62.007 63.200 -1.456 0.000 0.763 152 S HN 0.420 nan 8.310 nan 0.000 0.512 153 K N 0.897 121.218 120.400 -0.131 0.000 2.444 153 K HA 0.243 4.562 4.320 -0.003 0.000 0.193 153 K C -0.227 176.383 176.600 0.017 0.000 1.024 153 K CA 0.001 56.263 56.287 -0.041 0.000 1.077 153 K CB 0.218 32.706 32.500 -0.021 0.000 0.833 153 K HN 0.276 nan 8.250 nan 0.000 0.517 154 V N 2.698 122.634 119.914 0.036 0.000 2.546 154 V HA 0.029 4.147 4.120 -0.003 0.000 0.284 154 V C -1.360 174.768 176.094 0.056 0.000 1.050 154 V CA -1.410 60.919 62.300 0.049 0.000 0.981 154 V CB 1.192 33.041 31.823 0.043 0.000 0.990 154 V HN 0.051 nan 8.190 nan 0.000 0.474 155 P HA -0.214 nan 4.420 nan 0.000 0.211 155 P C 0.574 177.905 177.300 0.053 0.000 0.906 155 P CA 1.598 64.722 63.100 0.041 0.000 1.017 155 P CB -0.122 31.593 31.700 0.026 0.000 0.717 156 N N -0.004 118.722 118.700 0.044 0.000 2.597 156 N HA 0.114 4.852 4.740 -0.003 0.000 0.269 156 N C -0.270 175.272 175.510 0.054 0.000 1.204 156 N CA 0.181 53.257 53.050 0.044 0.000 0.947 156 N CB -0.756 37.749 38.487 0.030 0.000 1.258 156 N HN 0.277 nan 8.380 nan 0.000 0.508 157 I N 0.953 121.577 120.570 0.089 0.000 2.418 157 I HA 0.294 4.462 4.170 -0.003 0.000 0.287 157 I C 0.679 176.902 176.117 0.176 0.000 1.008 157 I CA -0.820 60.549 61.300 0.115 0.000 1.104 157 I CB 1.529 39.623 38.000 0.156 0.000 1.264 157 I HN 0.082 nan 8.210 nan 0.000 0.438 158 I N 2.430 122.995 120.570 -0.008 0.000 3.966 158 I HA 0.720 4.888 4.170 -0.003 0.000 0.324 158 I C 0.301 176.011 176.117 -0.679 0.000 1.517 158 I CA -0.310 60.893 61.300 -0.161 0.000 1.117 158 I CB 0.755 38.711 38.000 -0.072 0.000 1.190 158 I HN 0.575 nan 8.210 nan 0.000 0.466 159 G N 1.304 109.455 108.800 -1.081 0.000 2.316 159 G HA2 0.490 4.449 3.960 -0.003 0.000 0.296 159 G HA3 0.490 4.449 3.960 -0.003 0.000 0.296 159 G C -2.229 172.239 174.900 -0.719 0.000 1.399 159 G CA -0.577 43.766 45.100 -1.262 0.000 0.833 159 G HN 0.210 nan 8.290 nan 0.000 0.565 160 I N -0.507 119.746 120.570 -0.528 0.000 2.722 160 I HA 0.684 4.853 4.170 -0.003 0.000 0.295 160 I C -0.775 175.295 176.117 -0.079 0.000 1.161 160 I CA -1.096 60.105 61.300 -0.166 0.000 1.032 160 I CB 2.138 40.136 38.000 -0.004 0.000 1.244 160 I HN 0.478 nan 8.210 nan 0.000 0.421 161 K N 6.153 126.557 120.400 0.005 0.000 2.257 161 K HA 0.221 4.539 4.320 -0.003 0.000 0.270 161 K C -0.648 175.957 176.600 0.009 0.000 1.098 161 K CA -0.406 55.866 56.287 -0.026 0.000 0.943 161 K CB 0.570 32.906 32.500 -0.273 0.000 1.316 161 K HN 0.447 nan 8.250 nan 0.000 0.447 162 E N 3.060 123.276 120.200 0.028 0.000 2.105 162 E HA 0.169 4.517 4.350 -0.003 0.000 0.285 162 E C -0.528 176.102 176.600 0.051 0.000 1.055 162 E CA -0.080 56.355 56.400 0.058 0.000 0.843 162 E CB 1.443 31.166 29.700 0.039 0.000 1.067 162 E HN 0.676 nan 8.360 nan 0.000 0.398 163 A N 3.203 126.083 122.820 0.100 0.000 2.564 163 A HA 0.049 4.367 4.320 -0.003 0.000 0.279 163 A C 1.515 179.134 177.584 0.058 0.000 1.232 163 A CA 0.362 52.449 52.037 0.083 0.000 0.950 163 A CB -0.191 18.914 19.000 0.175 0.000 1.138 163 A HN 0.573 nan 8.150 nan 0.000 0.526 164 T N -3.630 110.953 114.554 0.049 0.000 2.867 164 T HA 0.210 4.558 4.350 -0.003 0.000 0.268 164 T C 1.694 176.393 174.700 -0.000 0.000 1.057 164 T CA 1.425 63.543 62.100 0.030 0.000 1.136 164 T CB -0.450 68.438 68.868 0.032 0.000 0.874 164 T HN 1.677 nan 8.240 nan 0.000 0.466 165 G N 1.371 110.165 108.800 -0.010 0.000 2.148 165 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 165 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 165 G C -0.249 174.639 174.900 -0.019 0.000 0.981 165 G CA 0.185 45.266 45.100 -0.032 0.000 0.670 165 G HN 0.855 nan 8.290 nan 0.000 0.528 166 D N -0.179 120.218 120.400 -0.005 0.000 2.347 166 D HA 0.516 5.155 4.640 -0.003 0.000 0.235 166 D C 1.707 178.008 176.300 0.001 0.000 1.149 166 D CA -0.679 53.320 54.000 -0.001 0.000 0.850 166 D CB 0.338 41.142 40.800 0.007 0.000 1.061 166 D HN 0.076 nan 8.370 nan 0.000 0.487 167 L N 2.873 124.095 121.223 -0.002 0.000 2.552 167 L HA -0.010 4.328 4.340 -0.003 0.000 0.227 167 L C 1.985 178.857 176.870 0.003 0.000 1.146 167 L CA 0.511 55.350 54.840 -0.001 0.000 0.858 167 L CB -0.145 41.912 42.059 -0.003 0.000 0.969 167 L HN 0.612 nan 8.230 nan 0.000 0.451 168 Q N -0.452 119.351 119.800 0.005 0.000 2.297 168 Q HA -0.102 4.236 4.340 -0.003 0.000 0.203 168 Q C 2.127 178.133 176.000 0.009 0.000 0.931 168 Q CA 0.333 56.139 55.803 0.006 0.000 0.885 168 Q CB 0.286 29.027 28.738 0.006 0.000 0.991 168 Q HN 0.228 nan 8.270 nan 0.000 0.498 169 R N 0.977 121.484 120.500 0.012 0.000 2.120 169 R HA -0.069 4.269 4.340 -0.003 0.000 0.234 169 R C 1.765 178.077 176.300 0.019 0.000 1.123 169 R CA 1.530 57.641 56.100 0.018 0.000 0.975 169 R CB -0.378 29.936 30.300 0.023 0.000 0.866 169 R HN 0.200 nan 8.270 nan 0.000 0.446 170 A N 0.545 123.373 122.820 0.014 0.000 1.840 170 A HA -0.074 4.244 4.320 -0.003 0.000 0.214 170 A C 1.996 179.586 177.584 0.011 0.000 1.198 170 A CA 1.425 53.470 52.037 0.012 0.000 0.608 170 A CB -0.494 18.509 19.000 0.006 0.000 0.839 170 A HN 0.330 nan 8.150 nan 0.000 0.443 171 K N -0.483 119.922 120.400 0.008 0.000 2.520 171 K HA -0.152 4.166 4.320 -0.003 0.000 0.197 171 K C 1.726 178.331 176.600 0.008 0.000 1.044 171 K CA 1.438 57.729 56.287 0.007 0.000 0.938 171 K CB -0.016 32.487 32.500 0.005 0.000 0.767 171 K HN 0.698 nan 8.250 nan 0.000 0.481 172 E N -1.376 118.830 120.200 0.011 0.000 2.288 172 E HA -0.029 4.319 4.350 -0.003 0.000 0.200 172 E C 1.608 178.216 176.600 0.013 0.000 0.880 172 E CA 0.215 56.621 56.400 0.010 0.000 0.971 172 E CB 0.432 30.139 29.700 0.011 0.000 0.954 172 E HN 0.005 nan 8.360 nan 0.000 0.489 173 V N 2.192 122.119 119.914 0.022 0.000 2.287 173 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 173 V C 2.416 178.531 176.094 0.036 0.000 1.053 173 V CA 1.664 63.985 62.300 0.035 0.000 1.027 173 V CB -0.450 31.404 31.823 0.052 0.000 0.646 173 V HN 0.323 nan 8.190 nan 0.000 0.447 174 I N 0.092 120.679 120.570 0.029 0.000 2.264 174 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 174 I C 2.602 178.729 176.117 0.018 0.000 1.111 174 I CA 2.099 63.414 61.300 0.025 0.000 1.382 174 I CB -0.309 37.698 38.000 0.012 0.000 1.060 174 I HN 0.419 nan 8.210 nan 0.000 0.418 175 E N 1.161 121.367 120.200 0.010 0.000 2.152 175 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 175 E C 2.229 178.827 176.600 -0.004 0.000 0.983 175 E CA 1.052 57.454 56.400 0.003 0.000 0.818 175 E CB 0.083 29.784 29.700 0.002 0.000 0.758 175 E HN 0.317 nan 8.360 nan 0.000 0.467 176 R N -0.072 120.424 120.500 -0.007 0.000 2.200 176 R HA 0.091 4.429 4.340 -0.003 0.000 0.208 176 R C 0.440 176.712 176.300 -0.047 0.000 1.033 176 R CA 0.741 56.826 56.100 -0.025 0.000 1.000 176 R CB 0.442 30.726 30.300 -0.028 0.000 0.906 176 R HN 0.135 nan 8.270 nan 0.000 0.462 177 V N -2.147 117.747 119.914 -0.033 0.000 2.732 177 V HA 0.690 4.808 4.120 -0.003 0.000 0.310 177 V C 0.523 176.618 176.094 0.002 0.000 1.053 177 V CA -1.162 61.102 62.300 -0.060 0.000 0.957 177 V CB 1.463 33.247 31.823 -0.065 0.000 1.018 177 V HN 0.103 nan 8.190 nan 0.000 0.452 178 G N 1.001 109.799 108.800 -0.003 0.000 2.664 178 G HA2 0.202 4.161 3.960 -0.003 0.000 0.242 178 G HA3 0.202 4.161 3.960 -0.003 0.000 0.242 178 G C 0.383 175.324 174.900 0.069 0.000 1.225 178 G CA -0.346 44.771 45.100 0.028 0.000 0.849 178 G HN 0.951 nan 8.290 nan 0.000 0.581 179 K N -0.371 120.056 120.400 0.044 0.000 2.362 179 K HA -0.080 4.238 4.320 -0.003 0.000 0.200 179 K C 1.311 177.935 176.600 0.040 0.000 1.046 179 K CA 1.323 57.632 56.287 0.036 0.000 0.952 179 K CB 0.151 32.663 32.500 0.020 0.000 0.753 179 K HN 0.653 nan 8.250 nan 0.000 0.466 180 D N -0.984 119.453 120.400 0.062 0.000 2.339 180 D HA -0.062 4.577 4.640 -0.003 0.000 0.217 180 D C -0.111 176.248 176.300 0.099 0.000 1.050 180 D CA -0.083 53.952 54.000 0.059 0.000 0.856 180 D CB -0.170 40.663 40.800 0.055 0.000 0.922 180 D HN -0.042 nan 8.370 nan 0.000 0.518 181 F N 1.041 120.956 119.950 -0.058 0.000 2.388 181 F HA 0.408 4.934 4.527 -0.001 0.000 0.358 181 F C -0.886 174.830 175.800 -0.139 0.000 1.122 181 F CA -1.367 56.581 58.000 -0.086 0.000 1.056 181 F CB 0.865 39.824 39.000 -0.069 0.000 1.155 181 F HN -0.286 nan 8.300 nan 0.000 0.461 182 L N 6.506 127.407 121.223 -0.536 0.000 2.289 182 L HA 0.471 4.809 4.340 -0.003 0.000 0.285 182 L C -0.679 175.689 176.870 -0.836 0.000 1.049 182 L CA -0.593 53.899 54.840 -0.581 0.000 0.804 182 L CB 1.556 43.255 42.059 -0.599 0.000 1.195 182 L HN 0.321 nan 8.230 nan 0.000 0.428 183 V N 4.523 124.116 119.914 -0.535 0.000 2.370 183 V HA 0.375 4.493 4.120 -0.003 0.000 0.279 183 V C -0.534 175.344 176.094 -0.359 0.000 1.029 183 V CA -0.730 61.328 62.300 -0.404 0.000 0.870 183 V CB 0.623 32.366 31.823 -0.134 0.000 0.984 183 V HN 0.416 nan 8.190 nan 0.000 0.451 184 Y N 1.804 122.043 120.300 -0.103 0.000 2.496 184 Y HA 0.566 5.117 4.550 0.001 0.000 0.331 184 Y C 0.744 176.591 175.900 -0.090 0.000 1.140 184 Y CA -1.066 56.972 58.100 -0.103 0.000 1.166 184 Y CB 1.739 40.118 38.460 -0.135 0.000 1.249 184 Y HN 0.554 nan 8.280 nan 0.000 0.479 185 S N -0.133 115.624 115.700 0.095 0.000 2.554 185 S HA 0.567 5.035 4.470 -0.003 0.000 0.278 185 S C 0.666 175.249 174.600 -0.028 0.000 1.242 185 S CA -0.065 58.142 58.200 0.011 0.000 1.051 185 S CB 0.402 63.593 63.200 -0.014 0.000 0.986 185 S HN 0.936 nan 8.310 nan 0.000 0.502 186 G N 2.314 111.087 108.800 -0.044 0.000 3.651 186 G HA2 0.257 4.215 3.960 -0.003 0.000 0.279 186 G HA3 0.257 4.215 3.960 -0.003 0.000 0.279 186 G C -0.642 174.225 174.900 -0.054 0.000 1.024 186 G CA -0.308 44.751 45.100 -0.068 0.000 0.813 186 G HN 0.662 nan 8.290 nan 0.000 0.518 187 D N -0.447 119.904 120.400 -0.083 0.000 2.575 187 D HA 0.311 4.949 4.640 -0.003 0.000 0.250 187 D C 0.304 176.503 176.300 -0.169 0.000 1.279 187 D CA -0.546 53.366 54.000 -0.147 0.000 0.925 187 D CB 1.641 42.362 40.800 -0.132 0.000 1.261 187 D HN -0.080 nan 8.370 nan 0.000 0.567 188 D N 2.195 122.465 120.400 -0.217 0.000 2.117 188 D HA -0.088 4.551 4.640 -0.003 0.000 0.197 188 D C 1.982 177.970 176.300 -0.520 0.000 0.987 188 D CA 1.517 55.320 54.000 -0.328 0.000 0.829 188 D CB 0.122 40.758 40.800 -0.274 0.000 0.961 188 D HN 0.467 nan 8.370 nan 0.000 0.460 189 A N 0.266 122.851 122.820 -0.391 0.000 1.940 189 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 189 A C 2.142 179.652 177.584 -0.123 0.000 1.176 189 A CA 2.206 54.109 52.037 -0.223 0.000 0.631 189 A CB -0.806 18.150 19.000 -0.073 0.000 0.814 189 A HN 0.387 nan 8.150 nan 0.000 0.446 190 T N -3.834 110.649 114.554 -0.119 0.000 3.092 190 T HA 0.549 4.897 4.350 -0.003 0.000 0.258 190 T C 1.479 176.144 174.700 -0.059 0.000 1.031 190 T CA 0.678 62.739 62.100 -0.065 0.000 0.925 190 T CB 0.356 69.195 68.868 -0.049 0.000 1.036 190 T HN 0.484 nan 8.240 nan 0.000 0.544 191 A N 1.262 124.029 122.820 -0.088 0.000 2.076 191 A HA 0.038 4.356 4.320 -0.003 0.000 0.220 191 A C 2.393 179.959 177.584 -0.029 0.000 1.160 191 A CA 1.364 53.365 52.037 -0.060 0.000 0.653 191 A CB -0.987 17.964 19.000 -0.081 0.000 0.801 191 A HN 0.441 nan 8.150 nan 0.000 0.455 192 V N -0.246 119.655 119.914 -0.022 0.000 2.453 192 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 192 V C 2.216 178.311 176.094 0.002 0.000 1.048 192 V CA 2.372 64.672 62.300 0.000 0.000 1.049 192 V CB -0.419 31.414 31.823 0.016 0.000 0.672 192 V HN 0.585 nan 8.190 nan 0.000 0.457 193 E N -0.175 120.024 120.200 -0.002 0.000 2.158 193 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 193 E C 2.040 178.639 176.600 -0.001 0.000 0.982 193 E CA 1.308 57.708 56.400 -0.000 0.000 0.823 193 E CB -0.110 29.589 29.700 -0.001 0.000 0.766 193 E HN 0.664 nan 8.360 nan 0.000 0.468 194 L N 0.009 121.229 121.223 -0.005 0.000 2.156 194 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 194 L C 2.280 179.151 176.870 0.002 0.000 1.095 194 L CA 0.949 55.788 54.840 -0.003 0.000 0.770 194 L CB -0.056 42.000 42.059 -0.005 0.000 0.914 194 L HN 0.059 nan 8.230 nan 0.000 0.439 195 M N -0.941 118.661 119.600 0.004 0.000 2.288 195 M HA -0.122 4.356 4.480 -0.003 0.000 0.266 195 M C 2.078 178.382 176.300 0.007 0.000 1.072 195 M CA 1.339 56.645 55.300 0.009 0.000 1.132 195 M CB -0.130 32.478 32.600 0.013 0.000 1.386 195 M HN 0.282 nan 8.290 nan 0.000 0.432 196 L N 0.025 121.251 121.223 0.006 0.000 2.191 196 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 196 L C 2.018 178.890 176.870 0.004 0.000 1.103 196 L CA 0.879 55.722 54.840 0.006 0.000 0.769 196 L CB -0.432 41.630 42.059 0.006 0.000 0.908 196 L HN 0.353 nan 8.230 nan 0.000 0.438 197 L N -0.861 120.364 121.223 0.003 0.000 2.552 197 L HA 0.069 4.407 4.340 -0.003 0.000 0.227 197 L C 1.385 178.256 176.870 0.002 0.000 1.146 197 L CA 0.776 55.617 54.840 0.003 0.000 0.858 197 L CB -0.165 41.895 42.059 0.002 0.000 0.969 197 L HN 0.489 nan 8.230 nan 0.000 0.451 198 G N -0.901 107.899 108.800 0.001 0.000 2.273 198 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.162 198 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.162 198 G C 0.472 175.368 174.900 -0.007 0.000 1.006 198 G CA -0.443 44.656 45.100 -0.001 0.000 0.704 198 G HN 0.403 nan 8.290 nan 0.000 0.487 199 G N 0.134 108.931 108.800 -0.005 0.000 2.527 199 G HA2 0.482 4.440 3.960 -0.003 0.000 0.248 199 G HA3 0.482 4.440 3.960 -0.003 0.000 0.248 199 G C 0.226 175.132 174.900 0.010 0.000 1.231 199 G CA -0.226 44.869 45.100 -0.008 0.000 0.838 199 G HN 0.176 nan 8.290 nan 0.000 0.570 200 K N 1.430 121.844 120.400 0.023 0.000 3.205 200 K HA 0.452 4.770 4.320 -0.003 0.000 0.202 200 K C 0.277 177.002 176.600 0.208 0.000 1.160 200 K CA 0.037 56.370 56.287 0.077 0.000 0.995 200 K CB 0.912 33.436 32.500 0.039 0.000 1.041 200 K HN 1.079 nan 8.250 nan 0.000 0.507 201 G N 1.545 110.440 108.800 0.157 0.000 2.334 201 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.566 201 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.566 201 G C -1.811 173.130 174.900 0.069 0.000 1.413 201 G CA -1.110 44.054 45.100 0.107 0.000 0.993 201 G HN 0.229 nan 8.290 nan 0.000 0.642 202 N N -0.062 118.610 118.700 -0.047 0.000 2.577 202 N HA 0.457 5.195 4.740 -0.003 0.000 0.275 202 N C -0.160 175.275 175.510 -0.125 0.000 1.091 202 N CA -0.753 52.261 53.050 -0.061 0.000 0.843 202 N CB 0.767 39.228 38.487 -0.043 0.000 1.295 202 N HN 0.604 nan 8.380 nan 0.000 0.530 203 I N 1.982 122.450 120.570 -0.170 0.000 2.573 203 I HA 0.018 4.186 4.170 -0.003 0.000 0.295 203 I C 0.733 176.785 176.117 -0.108 0.000 1.141 203 I CA 0.183 61.369 61.300 -0.189 0.000 1.364 203 I CB -0.177 37.678 38.000 -0.243 0.000 1.447 203 I HN 0.438 nan 8.210 nan 0.000 0.571 204 S N 4.715 120.369 115.700 -0.077 0.000 2.690 204 S HA 0.505 4.973 4.470 -0.003 0.000 0.291 204 S C 0.652 175.265 174.600 0.022 0.000 1.138 204 S CA -0.714 57.476 58.200 -0.016 0.000 1.013 204 S CB 2.021 65.218 63.200 -0.006 0.000 1.053 204 S HN 0.326 nan 8.310 nan 0.000 0.539 205 V N 2.561 122.532 119.914 0.094 0.000 3.151 205 V HA 0.043 4.161 4.120 -0.003 0.000 0.241 205 V C 2.363 178.530 176.094 0.121 0.000 1.173 205 V CA 1.215 63.578 62.300 0.105 0.000 1.154 205 V CB -0.637 31.285 31.823 0.164 0.000 0.898 205 V HN 0.947 nan 8.190 nan 0.000 0.473 206 T N 1.419 116.080 114.554 0.178 0.000 2.720 206 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 206 T C 2.076 176.878 174.700 0.170 0.000 1.037 206 T CA 1.730 63.956 62.100 0.210 0.000 1.144 206 T CB -0.463 68.606 68.868 0.337 0.000 0.864 206 T HN 0.518 nan 8.240 nan 0.000 0.444 207 A N 2.278 125.184 122.820 0.142 0.000 2.148 207 A HA -0.236 4.082 4.320 -0.003 0.000 0.222 207 A C 2.190 179.945 177.584 0.286 0.000 1.161 207 A CA 1.460 53.585 52.037 0.147 0.000 0.662 207 A CB -0.681 18.359 19.000 0.067 0.000 0.799 207 A HN 0.482 nan 8.150 nan 0.000 0.466 208 N N -0.272 118.582 118.700 0.258 0.000 2.188 208 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 208 N C 1.708 177.451 175.510 0.387 0.000 1.018 208 N CA 2.036 55.309 53.050 0.372 0.000 0.858 208 N CB -0.062 38.540 38.487 0.191 0.000 0.989 208 N HN 0.641 nan 8.380 nan 0.000 0.426 209 V N -3.144 116.923 119.914 0.256 0.000 3.621 209 V HA 0.555 4.674 4.120 -0.003 0.000 0.263 209 V C 0.719 176.943 176.094 0.216 0.000 1.272 209 V CA 0.463 62.886 62.300 0.207 0.000 1.080 209 V CB 0.385 32.278 31.823 0.117 0.000 0.816 209 V HN 0.088 nan 8.190 nan 0.000 0.451 210 A N 1.370 124.301 122.820 0.185 0.000 3.410 210 A HA 0.648 4.966 4.320 -0.003 0.000 0.276 210 A C -1.351 176.276 177.584 0.070 0.000 0.995 210 A CA -0.533 51.580 52.037 0.126 0.000 0.934 210 A CB 0.290 19.345 19.000 0.091 0.000 1.191 210 A HN 0.330 nan 8.150 nan 0.000 0.511 211 P HA -0.210 nan 4.420 nan 0.000 0.217 211 P C 1.499 178.752 177.300 -0.078 0.000 1.150 211 P CA 0.861 63.918 63.100 -0.070 0.000 0.832 211 P CB 0.230 31.731 31.700 -0.332 0.000 0.787 212 R N 0.250 120.688 120.500 -0.102 0.000 2.073 212 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 212 R C 2.376 178.665 176.300 -0.018 0.000 1.134 212 R CA 1.758 57.821 56.100 -0.062 0.000 0.952 212 R CB -0.892 29.378 30.300 -0.050 0.000 0.850 212 R HN 0.062 nan 8.270 nan 0.000 0.433 213 A N 0.645 123.467 122.820 0.004 0.000 1.978 213 A HA -0.162 4.157 4.320 -0.003 0.000 0.220 213 A C 2.088 179.690 177.584 0.031 0.000 1.170 213 A CA 1.319 53.368 52.037 0.020 0.000 0.636 213 A CB -0.302 18.717 19.000 0.031 0.000 0.810 213 A HN 0.254 nan 8.150 nan 0.000 0.448 214 M N 0.169 119.791 119.600 0.036 0.000 2.319 214 M HA -0.047 4.431 4.480 -0.003 0.000 0.265 214 M C 2.194 178.504 176.300 0.016 0.000 1.068 214 M CA 1.500 56.826 55.300 0.042 0.000 1.118 214 M CB -1.379 31.252 32.600 0.051 0.000 1.395 214 M HN 0.464 nan 8.290 nan 0.000 0.435 215 S N 0.711 116.411 115.700 0.000 0.000 2.355 215 S HA -0.125 4.343 4.470 -0.003 0.000 0.222 215 S C 1.495 176.094 174.600 -0.002 0.000 1.031 215 S CA 1.189 59.383 58.200 -0.009 0.000 0.993 215 S CB -0.373 62.814 63.200 -0.022 0.000 0.859 215 S HN 0.379 nan 8.310 nan 0.000 0.453 216 D N 1.671 122.072 120.400 0.002 0.000 2.116 216 D HA -0.102 4.536 4.640 -0.003 0.000 0.193 216 D C 1.913 178.221 176.300 0.013 0.000 0.998 216 D CA 0.750 54.754 54.000 0.006 0.000 0.836 216 D CB -0.547 40.258 40.800 0.007 0.000 0.951 216 D HN 0.281 nan 8.370 nan 0.000 0.449 217 L N 0.026 121.262 121.223 0.022 0.000 1.989 217 L HA -0.218 4.121 4.340 -0.003 0.000 0.211 217 L C 2.250 179.132 176.870 0.019 0.000 1.071 217 L CA 1.560 56.417 54.840 0.029 0.000 0.749 217 L CB -0.307 41.781 42.059 0.049 0.000 0.890 217 L HN 0.079 nan 8.230 nan 0.000 0.431 218 C N 0.030 119.338 119.300 0.013 0.000 2.429 218 C HA -0.110 4.348 4.460 -0.003 0.000 0.277 218 C C 3.096 178.089 174.990 0.006 0.000 1.262 218 C CA 0.678 59.701 59.018 0.007 0.000 1.733 218 C CB -1.356 26.383 27.740 -0.002 0.000 2.010 218 C HN 0.762 nan 8.230 nan 0.000 0.483 219 A N 0.469 123.292 122.820 0.004 0.000 1.855 219 A HA 0.069 4.387 4.320 -0.003 0.000 0.215 219 A C 2.381 179.969 177.584 0.006 0.000 1.191 219 A CA 2.086 54.125 52.037 0.003 0.000 0.613 219 A CB -1.035 17.966 19.000 0.001 0.000 0.829 219 A HN 0.563 nan 8.150 nan 0.000 0.442 220 A N -0.246 122.579 122.820 0.008 0.000 1.933 220 A HA 0.162 4.480 4.320 -0.003 0.000 0.218 220 A C 2.455 180.045 177.584 0.010 0.000 1.175 220 A CA 2.091 54.134 52.037 0.009 0.000 0.628 220 A CB -0.926 18.080 19.000 0.011 0.000 0.814 220 A HN 1.077 nan 8.150 nan 0.000 0.444 221 A N -0.843 121.983 122.820 0.011 0.000 2.014 221 A HA 0.012 4.330 4.320 -0.003 0.000 0.218 221 A C 2.147 179.737 177.584 0.010 0.000 1.163 221 A CA 1.532 53.576 52.037 0.011 0.000 0.652 221 A CB -0.452 18.555 19.000 0.012 0.000 0.808 221 A HN 0.529 nan 8.150 nan 0.000 0.449 222 M N -1.414 118.192 119.600 0.010 0.000 2.506 222 M HA 0.018 4.497 4.480 -0.003 0.000 0.260 222 M C 2.127 178.432 176.300 0.008 0.000 1.104 222 M CA 0.677 55.983 55.300 0.010 0.000 1.112 222 M CB -0.044 32.562 32.600 0.011 0.000 1.401 222 M HN 0.344 nan 8.290 nan 0.000 0.473 223 R N -0.147 120.357 120.500 0.007 0.000 2.080 223 R HA 0.092 4.430 4.340 -0.003 0.000 0.222 223 R C 1.469 177.773 176.300 0.006 0.000 1.107 223 R CA 1.200 57.304 56.100 0.006 0.000 0.980 223 R CB 0.120 30.423 30.300 0.005 0.000 0.879 223 R HN 0.507 nan 8.270 nan 0.000 0.439 224 G N 0.432 109.236 108.800 0.006 0.000 2.370 224 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.174 224 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.174 224 G C -0.683 174.221 174.900 0.007 0.000 1.002 224 G CA -0.508 44.596 45.100 0.006 0.000 0.730 224 G HN 0.133 nan 8.290 nan 0.000 0.497 225 D N 1.835 122.239 120.400 0.007 0.000 2.482 225 D HA 0.448 5.086 4.640 -0.003 0.000 0.244 225 D C 1.609 177.915 176.300 0.009 0.000 1.242 225 D CA 0.695 54.700 54.000 0.008 0.000 1.097 225 D CB 0.866 41.670 40.800 0.008 0.000 1.109 225 D HN 0.441 nan 8.370 nan 0.000 0.510 226 A N 1.753 124.578 122.820 0.009 0.000 1.968 226 A HA -0.023 4.296 4.320 -0.003 0.000 0.217 226 A C 2.148 179.738 177.584 0.011 0.000 1.169 226 A CA 1.367 53.409 52.037 0.010 0.000 0.638 226 A CB 0.056 19.061 19.000 0.008 0.000 0.812 226 A HN 0.489 nan 8.150 nan 0.000 0.446 227 A N -0.289 122.537 122.820 0.010 0.000 1.930 227 A HA 0.325 4.643 4.320 -0.003 0.000 0.215 227 A C 2.424 180.015 177.584 0.011 0.000 1.176 227 A CA 1.581 53.624 52.037 0.010 0.000 0.632 227 A CB -0.768 18.237 19.000 0.008 0.000 0.819 227 A HN 0.871 nan 8.150 nan 0.000 0.445 228 A N 0.024 122.850 122.820 0.011 0.000 1.872 228 A HA 0.244 4.562 4.320 -0.003 0.000 0.214 228 A C 2.493 180.087 177.584 0.016 0.000 1.187 228 A CA 1.840 53.885 52.037 0.012 0.000 0.614 228 A CB -1.000 18.006 19.000 0.010 0.000 0.826 228 A HN 0.938 nan 8.150 nan 0.000 0.442 229 A N 0.196 123.026 122.820 0.017 0.000 1.877 229 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 229 A C 2.223 179.824 177.584 0.028 0.000 1.186 229 A CA 1.552 53.602 52.037 0.022 0.000 0.620 229 A CB -0.514 18.498 19.000 0.019 0.000 0.822 229 A HN 0.545 nan 8.150 nan 0.000 0.443 230 R N -0.476 120.038 120.500 0.024 0.000 2.148 230 R HA -0.011 4.327 4.340 -0.003 0.000 0.227 230 R C 2.301 178.617 176.300 0.028 0.000 1.103 230 R CA 0.979 57.096 56.100 0.027 0.000 0.983 230 R CB -0.399 29.914 30.300 0.021 0.000 0.874 230 R HN 0.519 nan 8.270 nan 0.000 0.451 231 A N 1.247 124.081 122.820 0.023 0.000 1.929 231 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 231 A C 2.099 179.696 177.584 0.022 0.000 1.176 231 A CA 0.883 52.932 52.037 0.019 0.000 0.628 231 A CB -0.241 18.768 19.000 0.014 0.000 0.816 231 A HN 0.132 nan 8.150 nan 0.000 0.444 232 I N -0.228 120.358 120.570 0.027 0.000 2.233 232 I HA -0.215 3.953 4.170 -0.003 0.000 0.243 232 I C 2.412 178.557 176.117 0.046 0.000 1.093 232 I CA 1.566 62.885 61.300 0.031 0.000 1.380 232 I CB -0.428 37.593 38.000 0.035 0.000 1.067 232 I HN 0.397 nan 8.210 nan 0.000 0.413 233 N N 1.187 119.928 118.700 0.067 0.000 2.069 233 N HA -0.251 4.487 4.740 -0.003 0.000 0.191 233 N C 1.594 177.151 175.510 0.078 0.000 1.031 233 N CA 1.744 54.862 53.050 0.114 0.000 0.852 233 N CB -0.163 38.390 38.487 0.111 0.000 1.018 233 N HN 0.142 nan 8.380 nan 0.000 0.423 234 D N -0.153 120.276 120.400 0.048 0.000 2.158 234 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 234 D C 1.891 178.195 176.300 0.007 0.000 0.995 234 D CA 0.722 54.740 54.000 0.029 0.000 0.846 234 D CB -0.188 40.626 40.800 0.022 0.000 0.941 234 D HN 0.328 nan 8.370 nan 0.000 0.456 235 R N -0.193 120.308 120.500 0.002 0.000 2.148 235 R HA 0.032 4.370 4.340 -0.003 0.000 0.227 235 R C 1.825 178.094 176.300 -0.051 0.000 1.103 235 R CA 0.607 56.698 56.100 -0.014 0.000 0.983 235 R CB 0.029 30.326 30.300 -0.004 0.000 0.874 235 R HN 0.207 nan 8.270 nan 0.000 0.451 236 L N 0.003 121.173 121.223 -0.087 0.000 2.607 236 L HA 0.106 4.444 4.340 -0.003 0.000 0.228 236 L C 1.792 178.392 176.870 -0.450 0.000 1.123 236 L CA -0.311 54.377 54.840 -0.254 0.000 0.890 236 L CB 0.074 41.962 42.059 -0.285 0.000 1.103 236 L HN 0.220 nan 8.230 nan 0.000 0.468 237 M N 1.330 120.816 119.600 -0.189 0.000 2.159 237 M HA -0.061 4.417 4.480 -0.003 0.000 0.263 237 M C -0.764 175.492 176.300 -0.074 0.000 1.063 237 M CA 2.033 57.283 55.300 -0.083 0.000 1.110 237 M CB -0.929 31.697 32.600 0.043 0.000 1.374 237 M HN -0.065 nan 8.290 nan 0.000 0.411 238 P HA -0.159 nan 4.420 nan 0.000 0.216 238 P C 1.741 179.027 177.300 -0.023 0.000 1.150 238 P CA 1.156 64.241 63.100 -0.026 0.000 0.837 238 P CB -0.235 31.450 31.700 -0.024 0.000 0.786 239 L N -0.358 120.812 121.223 -0.089 0.000 2.027 239 L HA -0.134 4.205 4.340 -0.003 0.000 0.206 239 L C 2.637 179.539 176.870 0.053 0.000 1.074 239 L CA 1.935 56.745 54.840 -0.050 0.000 0.745 239 L CB -1.473 40.528 42.059 -0.098 0.000 0.898 239 L HN -0.024 nan 8.230 nan 0.000 0.433 240 H N 0.136 119.275 119.070 0.115 0.000 2.390 240 H HA -0.166 4.386 4.556 -0.008 0.000 0.298 240 H C 2.201 177.666 175.328 0.229 0.000 1.106 240 H CA 1.604 57.757 56.048 0.174 0.000 1.297 240 H CB -0.277 29.548 29.762 0.105 0.000 1.375 240 H HN 0.408 nan 8.280 nan 0.000 0.509 241 K N 0.349 120.897 120.400 0.247 0.000 1.984 241 K HA 0.007 4.325 4.320 -0.003 0.000 0.209 241 K C 2.477 179.190 176.600 0.188 0.000 1.046 241 K CA 0.950 57.351 56.287 0.191 0.000 0.934 241 K CB -0.154 32.411 32.500 0.108 0.000 0.717 241 K HN 0.181 nan 8.250 nan 0.000 0.438 242 A N 1.556 124.447 122.820 0.119 0.000 2.032 242 A HA -0.142 4.176 4.320 -0.003 0.000 0.221 242 A C 2.000 179.614 177.584 0.051 0.000 1.165 242 A CA 1.311 53.388 52.037 0.068 0.000 0.645 242 A CB -0.667 18.355 19.000 0.036 0.000 0.807 242 A HN 0.209 nan 8.150 nan 0.000 0.453 243 L N -2.343 118.933 121.223 0.089 0.000 2.551 243 L HA 0.023 4.361 4.340 -0.003 0.000 0.228 243 L C 0.599 177.225 176.870 -0.408 0.000 1.153 243 L CA 0.563 55.345 54.840 -0.097 0.000 0.851 243 L CB -0.126 41.906 42.059 -0.044 0.000 0.959 243 L HN 0.424 nan 8.230 nan 0.000 0.451 244 F N -1.908 118.062 119.950 0.033 0.000 2.814 244 F HA 0.177 4.714 4.527 0.015 0.000 0.326 244 F C 1.335 177.140 175.800 0.007 0.000 1.159 244 F CA -0.278 57.736 58.000 0.022 0.000 1.234 244 F CB 0.338 39.357 39.000 0.032 0.000 1.016 244 F HN -0.151 nan 8.300 nan 0.000 0.510 245 I N 0.360 120.975 120.570 0.076 0.000 2.676 245 I HA -0.017 4.151 4.170 -0.003 0.000 0.259 245 I C 0.723 176.845 176.117 0.009 0.000 1.194 245 I CA 1.226 62.551 61.300 0.042 0.000 1.473 245 I CB -0.146 37.859 38.000 0.008 0.000 1.096 245 I HN 0.079 nan 8.210 nan 0.000 0.443 246 E N -1.190 119.002 120.200 -0.013 0.000 2.383 246 E HA 0.326 4.674 4.350 -0.003 0.000 0.275 246 E C -0.401 176.192 176.600 -0.011 0.000 0.918 246 E CA -0.673 55.715 56.400 -0.021 0.000 0.764 246 E CB 1.916 31.583 29.700 -0.056 0.000 1.252 246 E HN -0.149 nan 8.360 nan 0.000 0.449 247 S N 1.648 117.355 115.700 0.012 0.000 2.599 247 S HA -0.109 4.359 4.470 -0.003 0.000 0.303 247 S C 0.170 174.761 174.600 -0.016 0.000 1.267 247 S CA 0.306 58.527 58.200 0.034 0.000 1.055 247 S CB -0.023 63.197 63.200 0.033 0.000 0.790 247 S HN 0.420 nan 8.310 nan 0.000 0.500 248 N N 2.698 121.393 118.700 -0.009 0.000 2.525 248 N HA 0.232 4.970 4.740 -0.003 0.000 0.271 248 N C -1.730 173.761 175.510 -0.030 0.000 1.194 248 N CA -1.645 51.337 53.050 -0.114 0.000 0.964 248 N CB 0.557 38.947 38.487 -0.161 0.000 1.126 248 N HN 0.284 nan 8.380 nan 0.000 0.452 249 P HA 0.175 nan 4.420 nan 0.000 0.249 249 P C 0.669 177.913 177.300 -0.095 0.000 1.583 249 P CA 0.135 63.179 63.100 -0.092 0.000 0.988 249 P CB 0.016 31.691 31.700 -0.042 0.000 1.530 250 I N 1.089 121.604 120.570 -0.092 0.000 2.163 250 I HA -0.157 4.011 4.170 -0.003 0.000 0.243 250 I C -0.534 175.473 176.117 -0.184 0.000 1.085 250 I CA 1.667 62.900 61.300 -0.111 0.000 1.347 250 I CB -1.749 36.205 38.000 -0.077 0.000 1.044 250 I HN 0.069 nan 8.210 nan 0.000 0.408 251 P HA -0.160 nan 4.420 nan 0.000 0.214 251 P C 2.017 179.267 177.300 -0.083 0.000 1.162 251 P CA 1.174 64.186 63.100 -0.148 0.000 0.879 251 P CB 0.005 31.599 31.700 -0.178 0.000 0.786 252 V N -0.093 119.749 119.914 -0.120 0.000 2.720 252 V HA -0.231 3.887 4.120 -0.003 0.000 0.256 252 V C 1.964 178.043 176.094 -0.024 0.000 1.082 252 V CA 1.869 64.134 62.300 -0.058 0.000 1.101 252 V CB -0.850 30.925 31.823 -0.081 0.000 0.693 252 V HN 0.080 nan 8.190 nan 0.000 0.479 253 K N -1.462 118.899 120.400 -0.065 0.000 2.076 253 K HA -0.173 4.146 4.320 -0.003 0.000 0.204 253 K C 1.826 178.376 176.600 -0.084 0.000 1.051 253 K CA 1.598 57.859 56.287 -0.043 0.000 0.949 253 K CB -0.322 32.164 32.500 -0.024 0.000 0.726 253 K HN 0.653 nan 8.250 nan 0.000 0.443 254 W N 2.013 123.022 121.300 -0.486 0.000 2.318 254 W HA -0.307 4.364 4.660 0.017 0.000 0.313 254 W C 2.169 178.616 176.519 -0.119 0.000 1.221 254 W CA 2.574 59.657 57.345 -0.437 0.000 1.266 254 W CB -0.365 28.796 29.460 -0.497 0.000 1.150 254 W HN 0.114 nan 8.180 nan 0.000 0.496 255 A N 0.324 123.230 122.820 0.144 0.000 1.849 255 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 255 A C 2.089 179.620 177.584 -0.087 0.000 1.202 255 A CA 2.281 54.351 52.037 0.055 0.000 0.629 255 A CB -1.337 17.722 19.000 0.098 0.000 0.834 255 A HN 0.375 nan 8.150 nan 0.000 0.447 256 L N -1.419 119.787 121.223 -0.029 0.000 2.081 256 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 256 L C 2.679 179.524 176.870 -0.041 0.000 1.080 256 L CA 1.820 56.637 54.840 -0.038 0.000 0.754 256 L CB -0.728 41.337 42.059 0.009 0.000 0.893 256 L HN 0.688 nan 8.230 nan 0.000 0.433 257 H N 0.174 119.174 119.070 -0.118 0.000 2.389 257 H HA -0.194 4.338 4.556 -0.040 0.000 0.299 257 H C 2.094 177.271 175.328 -0.251 0.000 1.081 257 H CA 1.776 57.753 56.048 -0.118 0.000 1.345 257 H CB 0.137 29.920 29.762 0.034 0.000 1.393 257 H HN 0.194 nan 8.280 nan 0.000 0.520 258 E N -0.192 119.705 120.200 -0.505 0.000 2.204 258 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 258 E C 1.745 178.125 176.600 -0.368 0.000 0.989 258 E CA 1.090 57.131 56.400 -0.598 0.000 0.824 258 E CB -0.088 29.172 29.700 -0.732 0.000 0.756 258 E HN 0.596 nan 8.360 nan 0.000 0.477 259 M N -1.569 117.868 119.600 -0.272 0.000 2.556 259 M HA 0.198 4.677 4.480 -0.003 0.000 0.245 259 M C 1.073 177.242 176.300 -0.217 0.000 1.128 259 M CA 0.664 55.833 55.300 -0.218 0.000 1.069 259 M CB 0.536 33.013 32.600 -0.205 0.000 1.469 259 M HN 0.214 nan 8.290 nan 0.000 0.494 260 G N 1.425 110.091 108.800 -0.223 0.000 2.198 260 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.257 260 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.257 260 G C 0.460 175.287 174.900 -0.122 0.000 1.042 260 G CA -0.005 44.994 45.100 -0.168 0.000 0.791 260 G HN 0.489 nan 8.290 nan 0.000 0.502 261 L N -0.922 120.230 121.223 -0.119 0.000 2.470 261 L HA 0.442 4.781 4.340 -0.003 0.000 0.219 261 L C 1.428 178.271 176.870 -0.045 0.000 1.071 261 L CA 0.852 55.619 54.840 -0.121 0.000 0.850 261 L CB 0.048 41.986 42.059 -0.202 0.000 1.040 261 L HN 0.578 nan 8.230 nan 0.000 0.475 262 I N -4.969 115.608 120.570 0.011 0.000 2.894 262 I HA 0.568 4.736 4.170 -0.003 0.000 0.302 262 I C -2.892 173.273 176.117 0.079 0.000 1.188 262 I CA -2.374 58.942 61.300 0.028 0.000 1.014 262 I CB 1.878 39.891 38.000 0.022 0.000 1.242 262 I HN -0.304 nan 8.210 nan 0.000 0.430 263 P HA 0.148 nan 4.420 nan 0.000 0.274 263 P C -1.215 175.869 177.300 -0.359 0.000 1.260 263 P CA -0.306 62.704 63.100 -0.150 0.000 0.793 263 P CB 0.337 31.959 31.700 -0.130 0.000 1.048 264 E N 0.060 119.817 120.200 -0.738 0.000 1.936 264 E HA 0.514 4.862 4.350 -0.003 0.000 0.267 264 E C -0.175 175.897 176.600 -0.880 0.000 1.076 264 E CA -0.762 54.892 56.400 -1.244 0.000 0.870 264 E CB -0.407 28.439 29.700 -1.424 0.000 1.093 264 E HN 0.487 nan 8.360 nan 0.000 0.411 265 G N 3.215 111.736 108.800 -0.466 0.000 2.608 265 G HA2 0.477 4.435 3.960 -0.003 0.000 0.285 265 G HA3 0.477 4.435 3.960 -0.003 0.000 0.285 265 G C -1.507 173.550 174.900 0.262 0.000 1.407 265 G CA -0.608 44.432 45.100 -0.100 0.000 1.276 265 G HN 0.508 nan 8.290 nan 0.000 0.587 266 I N 1.675 122.418 120.570 0.288 0.000 2.610 266 I HA 0.517 4.685 4.170 -0.003 0.000 0.289 266 I C -0.392 175.859 176.117 0.224 0.000 1.163 266 I CA -0.977 60.572 61.300 0.416 0.000 1.044 266 I CB 1.627 39.910 38.000 0.473 0.000 1.251 266 I HN 0.444 nan 8.210 nan 0.000 0.424 267 R N 6.506 127.110 120.500 0.173 0.000 2.438 267 R HA 0.456 4.794 4.340 -0.003 0.000 0.287 267 R C -0.571 175.747 176.300 0.029 0.000 1.077 267 R CA -0.581 55.501 56.100 -0.030 0.000 1.034 267 R CB 0.870 31.046 30.300 -0.206 0.000 0.993 267 R HN 0.576 nan 8.270 nan 0.000 0.459 268 L N 4.614 125.835 121.223 -0.004 0.000 2.516 268 L HA -0.015 4.323 4.340 -0.003 0.000 0.288 268 L C -0.822 176.049 176.870 0.001 0.000 1.246 268 L CA -0.761 54.083 54.840 0.006 0.000 0.844 268 L CB 0.315 42.368 42.059 -0.011 0.000 1.106 268 L HN 0.536 nan 8.230 nan 0.000 0.509 269 P HA 0.041 nan 4.420 nan 0.000 0.249 269 P C -0.065 177.251 177.300 0.027 0.000 1.241 269 P CA 0.439 63.545 63.100 0.009 0.000 0.781 269 P CB 0.137 31.835 31.700 -0.002 0.000 1.088 270 L N 0.514 121.764 121.223 0.046 0.000 2.371 270 L HA 0.264 4.602 4.340 -0.003 0.000 0.272 270 L C 1.205 178.135 176.870 0.099 0.000 1.124 270 L CA -0.223 54.658 54.840 0.068 0.000 0.816 270 L CB 0.976 43.086 42.059 0.085 0.000 1.129 270 L HN -0.003 nan 8.230 nan 0.000 0.448 271 T N -2.194 112.426 114.554 0.110 0.000 2.938 271 T HA 0.286 4.635 4.350 -0.003 0.000 0.285 271 T C -0.456 174.397 174.700 0.256 0.000 1.028 271 T CA -0.776 61.422 62.100 0.163 0.000 1.005 271 T CB 1.647 70.587 68.868 0.120 0.000 1.157 271 T HN 0.524 nan 8.240 nan 0.000 0.550 272 W N 1.297 122.641 121.300 0.074 0.000 2.251 272 W HA 0.396 5.031 4.660 -0.042 0.000 0.329 272 W C -0.140 176.462 176.519 0.138 0.000 1.234 272 W CA -1.054 56.365 57.345 0.124 0.000 1.228 272 W CB 0.871 30.412 29.460 0.136 0.000 1.135 272 W HN 0.610 nan 8.180 nan 0.000 0.576 273 L N 5.397 126.452 121.223 -0.280 0.000 2.737 273 L HA -0.143 4.195 4.340 -0.003 0.000 0.279 273 L C 0.777 177.609 176.870 -0.063 0.000 1.200 273 L CA 0.840 55.562 54.840 -0.197 0.000 0.952 273 L CB -0.107 41.738 42.059 -0.356 0.000 1.240 273 L HN 0.329 nan 8.230 nan 0.000 0.486 274 S N 5.061 120.689 115.700 -0.120 0.000 2.563 274 S HA 0.146 4.614 4.470 -0.003 0.000 0.284 274 S C -1.552 172.768 174.600 -0.467 0.000 1.331 274 S CA -0.691 57.416 58.200 -0.156 0.000 1.047 274 S CB 0.280 63.423 63.200 -0.096 0.000 0.859 274 S HN 0.630 nan 8.310 nan 0.000 0.514 275 P HA -0.205 nan 4.420 nan 0.000 0.217 275 P C 1.334 178.356 177.300 -0.463 0.000 1.151 275 P CA 1.857 64.620 63.100 -0.563 0.000 0.849 275 P CB -0.169 31.436 31.700 -0.157 0.000 0.787 276 H N -0.958 117.920 119.070 -0.321 0.000 2.319 276 H HA -0.162 4.391 4.556 -0.005 0.000 0.297 276 H C 1.135 176.304 175.328 -0.265 0.000 1.097 276 H CA 2.098 58.011 56.048 -0.226 0.000 1.285 276 H CB -0.742 28.928 29.762 -0.153 0.000 1.368 276 H HN 0.071 nan 8.280 nan 0.000 0.495 277 C N 0.713 119.900 119.300 -0.189 0.000 2.511 277 C HA 0.040 4.498 4.460 -0.003 0.000 0.277 277 C C 2.050 176.818 174.990 -0.370 0.000 1.451 277 C CA 0.475 59.377 59.018 -0.193 0.000 1.735 277 C CB -1.728 25.921 27.740 -0.152 0.000 1.704 277 C HN 0.681 nan 8.230 nan 0.000 0.571 278 H N 0.262 119.021 119.070 -0.519 0.000 2.333 278 H HA -0.116 4.442 4.556 0.004 0.000 0.302 278 H C 1.701 176.753 175.328 -0.459 0.000 1.075 278 H CA 1.215 56.806 56.048 -0.761 0.000 1.348 278 H CB 0.119 29.594 29.762 -0.478 0.000 1.393 278 H HN 0.321 nan 8.280 nan 0.000 0.509 279 D N -0.599 119.716 120.400 -0.141 0.000 2.317 279 D HA -0.035 4.604 4.640 -0.003 0.000 0.211 279 D C -1.053 175.189 176.300 -0.097 0.000 0.966 279 D CA -0.016 53.935 54.000 -0.082 0.000 0.876 279 D CB -0.440 40.322 40.800 -0.063 0.000 0.927 279 D HN 0.346 nan 8.370 nan 0.000 0.519 280 P HA 0.001 nan 4.420 nan 0.000 0.227 280 P C 1.263 178.527 177.300 -0.060 0.000 1.161 280 P CA 0.480 63.526 63.100 -0.090 0.000 0.788 280 P CB 0.265 31.913 31.700 -0.085 0.000 0.822 281 L N -0.858 120.303 121.223 -0.103 0.000 2.354 281 L HA 0.242 4.581 4.340 -0.003 0.000 0.212 281 L C 2.277 179.184 176.870 0.061 0.000 1.091 281 L CA 1.277 56.086 54.840 -0.052 0.000 0.828 281 L CB -0.601 41.370 42.059 -0.146 0.000 0.973 281 L HN -0.301 nan 8.230 nan 0.000 0.461 282 R N -1.131 119.414 120.500 0.075 0.000 2.090 282 R HA -0.094 4.244 4.340 -0.003 0.000 0.228 282 R C 2.060 178.422 176.300 0.103 0.000 1.110 282 R CA 1.091 57.319 56.100 0.214 0.000 0.973 282 R CB -0.013 30.446 30.300 0.264 0.000 0.869 282 R HN 0.413 nan 8.270 nan 0.000 0.440 283 Q N -0.042 119.787 119.800 0.049 0.000 2.123 283 Q HA -0.035 4.303 4.340 -0.003 0.000 0.199 283 Q C 1.999 178.013 176.000 0.025 0.000 0.966 283 Q CA 1.437 57.257 55.803 0.028 0.000 0.845 283 Q CB -0.062 28.680 28.738 0.007 0.000 0.907 283 Q HN 0.405 nan 8.270 nan 0.000 0.439 284 A N 0.933 123.767 122.820 0.024 0.000 1.858 284 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 284 A C 2.173 179.772 177.584 0.025 0.000 1.190 284 A CA 1.645 53.693 52.037 0.018 0.000 0.617 284 A CB -0.619 18.392 19.000 0.018 0.000 0.827 284 A HN 0.337 nan 8.150 nan 0.000 0.443 285 M N -1.521 118.109 119.600 0.050 0.000 2.260 285 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 285 M C 2.368 178.686 176.300 0.030 0.000 1.066 285 M CA 1.574 56.903 55.300 0.049 0.000 1.082 285 M CB -0.286 32.361 32.600 0.078 0.000 1.388 285 M HN 0.385 nan 8.290 nan 0.000 0.419 286 R N -0.360 120.157 120.500 0.029 0.000 2.064 286 R HA -0.048 4.290 4.340 -0.003 0.000 0.221 286 R C 2.201 178.507 176.300 0.010 0.000 1.136 286 R CA 0.799 56.910 56.100 0.018 0.000 0.980 286 R CB -0.203 30.108 30.300 0.020 0.000 0.876 286 R HN 0.364 nan 8.270 nan 0.000 0.437 287 Q N -0.248 119.557 119.800 0.009 0.000 2.368 287 Q HA -0.147 4.191 4.340 -0.003 0.000 0.210 287 Q C 0.643 176.642 176.000 -0.002 0.000 0.982 287 Q CA 1.365 57.169 55.803 0.003 0.000 0.884 287 Q CB 0.184 28.922 28.738 0.001 0.000 0.933 287 Q HN 0.143 nan 8.270 nan 0.000 0.460 288 T N -1.887 112.666 114.554 -0.001 0.000 3.145 288 T HA 0.296 4.644 4.350 -0.003 0.000 0.281 288 T C 0.403 175.104 174.700 0.002 0.000 1.003 288 T CA 0.648 62.744 62.100 -0.007 0.000 0.901 288 T CB 0.129 68.984 68.868 -0.022 0.000 1.112 288 T HN 0.501 nan 8.240 nan 0.000 0.535 289 G N 1.089 109.893 108.800 0.006 0.000 2.246 289 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.273 289 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.273 289 G C 0.792 175.700 174.900 0.013 0.000 1.055 289 G CA 0.659 45.764 45.100 0.008 0.000 0.851 289 G HN 1.219 nan 8.290 nan 0.000 0.500 290 V N -3.693 116.230 119.914 0.015 0.000 3.645 290 V HA 0.666 4.784 4.120 -0.003 0.000 0.275 290 V C 0.878 176.971 176.094 -0.003 0.000 1.356 290 V CA 0.251 62.562 62.300 0.018 0.000 1.051 290 V CB 0.386 32.229 31.823 0.034 0.000 0.828 290 V HN 0.356 nan 8.190 nan 0.000 0.441 291 L N 1.148 122.369 121.223 -0.003 0.000 2.370 291 L HA 0.921 5.260 4.340 -0.003 0.000 0.266 291 L C 0.038 176.901 176.870 -0.010 0.000 1.002 291 L CA -0.198 54.633 54.840 -0.015 0.000 0.818 291 L CB 2.036 44.091 42.059 -0.006 0.000 1.325 291 L HN 0.324 nan 8.230 nan 0.000 0.418 292 A N 0.000 122.808 122.820 -0.019 0.000 2.254 292 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 292 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 292 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486