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 1vzo_1_A DATA FIRST_RESID 24 DATA SEQUENCE QLLTVKHELR TANLTGHAEK VGIENFELLK VLGTGAYGKV FLVRKISGHD DATA SEQUENCE TGKLYAMKVL KKATIVQKAK TTEHTRTERQ VLEHIRQSPF LVTLHYAFQT DATA SEQUENCE ETKLHLILDY INGGELFTHL SQRERFTEHE VQIYVGEIVL ALEHLHKLGI DATA SEQUENCE IYRDIKLENI LLDSNGHVVL TDFGLSKEFV ADETERAYDF CGTIEYMAPD DATA SEQUENCE IVRGGDXXXD KAVDWWSLGV LMYELLTGAS PFTVDGEKNS QAEISRRILK DATA SEQUENCE SEPPYPQEMS ALAKDLIQRL LMKDPKKRLG CGPRDADEIK EHLFFQKINW DATA SEQUENCE DDLAAKKVPA PFKPVIRDEL DV 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 24 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 24 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 25 L N 0.241 121.453 121.223 -0.019 0.000 2.342 25 L HA 0.987 5.307 4.340 -0.032 0.000 0.271 25 L C 0.110 176.971 176.870 -0.015 0.000 1.008 25 L CA -0.778 54.050 54.840 -0.020 0.000 0.818 25 L CB 1.211 43.258 42.059 -0.020 0.000 1.296 25 L HN 1.592 nan 8.230 nan 0.000 0.427 26 L N 1.605 122.820 121.223 -0.013 0.000 2.281 26 L HA 0.629 4.949 4.340 -0.032 0.000 0.285 26 L C 0.768 177.631 176.870 -0.012 0.000 1.074 26 L CA 0.181 55.015 54.840 -0.011 0.000 0.817 26 L CB 1.157 43.213 42.059 -0.006 0.000 1.168 26 L HN 0.772 nan 8.230 nan 0.000 0.434 27 T N 4.789 119.333 114.554 -0.017 0.000 2.853 27 T HA 0.340 4.671 4.350 -0.032 0.000 0.298 27 T C -0.171 174.501 174.700 -0.048 0.000 0.978 27 T CA -0.145 61.940 62.100 -0.025 0.000 1.152 27 T CB 0.430 69.284 68.868 -0.025 0.000 0.914 27 T HN 0.418 nan 8.240 nan 0.000 0.539 28 V N 5.106 124.976 119.914 -0.073 0.000 2.495 28 V HA 0.432 4.532 4.120 -0.032 0.000 0.298 28 V C 0.141 176.055 176.094 -0.300 0.000 1.031 28 V CA -0.915 61.280 62.300 -0.175 0.000 0.871 28 V CB 1.836 33.556 31.823 -0.173 0.000 0.988 28 V HN 0.671 nan 8.190 nan 0.000 0.432 29 K N 3.781 123.988 120.400 -0.323 0.000 2.235 29 K HA 0.504 4.805 4.320 -0.032 0.000 0.266 29 K C -1.044 175.341 176.600 -0.357 0.000 0.980 29 K CA -0.618 55.515 56.287 -0.257 0.000 0.849 29 K CB 1.233 33.668 32.500 -0.109 0.000 1.098 29 K HN 0.740 nan 8.250 nan 0.000 0.445 30 H N 1.773 120.856 119.070 0.023 0.000 2.587 30 H HA 0.163 4.699 4.556 -0.032 0.000 0.325 30 H C -0.571 174.771 175.328 0.024 0.000 1.012 30 H CA -0.422 55.642 56.048 0.027 0.000 1.213 30 H CB 1.821 31.605 29.762 0.037 0.000 1.431 30 H HN 0.555 nan 8.280 nan 0.000 0.492 31 E N 4.675 124.942 120.200 0.111 0.000 2.146 31 E HA 0.244 4.575 4.350 -0.032 0.000 0.282 31 E C -0.521 176.122 176.600 0.071 0.000 0.989 31 E CA -0.692 55.749 56.400 0.068 0.000 0.799 31 E CB 0.851 30.573 29.700 0.035 0.000 1.088 31 E HN 0.486 nan 8.360 nan 0.000 0.397 32 L N 5.170 126.427 121.223 0.057 0.000 2.367 32 L HA 0.290 4.610 4.340 -0.032 0.000 0.275 32 L C 1.359 178.252 176.870 0.040 0.000 1.129 32 L CA -0.074 54.798 54.840 0.054 0.000 0.839 32 L CB 0.729 42.817 42.059 0.049 0.000 1.133 32 L HN 0.654 nan 8.230 nan 0.000 0.453 33 R N 0.929 121.462 120.500 0.055 0.000 3.199 33 R HA 0.290 4.611 4.340 -0.032 0.000 0.158 33 R C -0.300 176.053 176.300 0.088 0.000 1.302 33 R CA 0.086 56.221 56.100 0.059 0.000 1.139 33 R CB 0.713 31.049 30.300 0.059 0.000 1.304 33 R HN 0.549 nan 8.270 nan 0.000 0.483 34 T N 0.680 115.296 114.554 0.104 0.000 2.881 34 T HA 0.725 5.055 4.350 -0.032 0.000 0.290 34 T C -1.528 173.252 174.700 0.134 0.000 1.000 34 T CA -0.576 61.612 62.100 0.147 0.000 0.978 34 T CB 2.003 70.955 68.868 0.139 0.000 0.997 34 T HN 0.377 nan 8.240 nan 0.000 0.443 35 A N 3.111 126.033 122.820 0.171 0.000 2.540 35 A HA 0.730 5.031 4.320 -0.032 0.000 0.297 35 A C -1.286 176.423 177.584 0.208 0.000 1.056 35 A CA -0.832 51.292 52.037 0.145 0.000 0.700 35 A CB 1.381 20.436 19.000 0.090 0.000 1.280 35 A HN 0.582 nan 8.150 nan 0.000 0.398 36 N N 2.383 121.191 118.700 0.181 0.000 2.469 36 N HA 0.372 5.093 4.740 -0.032 0.000 0.253 36 N C -0.332 175.197 175.510 0.032 0.000 0.970 36 N CA -0.593 52.570 53.050 0.187 0.000 0.940 36 N CB 1.071 39.727 38.487 0.281 0.000 1.128 36 N HN 0.409 nan 8.380 nan 0.000 0.503 37 L N 3.073 124.237 121.223 -0.098 0.000 2.667 37 L HA 0.139 4.460 4.340 -0.032 0.000 0.232 37 L C 1.945 178.768 176.870 -0.078 0.000 1.138 37 L CA 0.493 55.277 54.840 -0.092 0.000 0.921 37 L CB -1.205 40.774 42.059 -0.133 0.000 1.180 37 L HN 0.660 nan 8.230 nan 0.000 0.487 38 T N -4.240 110.278 114.554 -0.059 0.000 3.081 38 T HA 0.212 4.543 4.350 -0.032 0.000 0.255 38 T C 1.395 176.159 174.700 0.108 0.000 1.113 38 T CA 0.678 62.815 62.100 0.061 0.000 1.082 38 T CB 0.288 69.254 68.868 0.163 0.000 0.939 38 T HN 0.378 nan 8.240 nan 0.000 0.506 39 G N 0.889 109.725 108.800 0.060 0.000 2.130 39 G HA2 -0.156 3.785 3.960 -0.032 0.000 0.216 39 G HA3 -0.156 3.785 3.960 -0.032 0.000 0.216 39 G C -0.201 174.622 174.900 -0.127 0.000 0.999 39 G CA -0.159 44.928 45.100 -0.023 0.000 0.686 39 G HN 0.723 nan 8.290 nan 0.000 0.515 40 H N -1.233 117.807 119.070 -0.050 0.000 2.679 40 H HA 0.587 5.123 4.556 -0.033 0.000 0.367 40 H C 1.056 176.402 175.328 0.030 0.000 1.162 40 H CA -0.147 55.882 56.048 -0.032 0.000 1.181 40 H CB 2.018 31.760 29.762 -0.033 0.000 1.693 40 H HN 0.230 nan 8.280 nan 0.000 0.538 41 A N 1.932 124.827 122.820 0.124 0.000 2.119 41 A HA -0.072 4.229 4.320 -0.032 0.000 0.216 41 A C 0.936 178.588 177.584 0.113 0.000 1.152 41 A CA 0.279 52.371 52.037 0.091 0.000 0.708 41 A CB -0.375 18.654 19.000 0.048 0.000 0.805 41 A HN 0.766 nan 8.150 nan 0.000 0.460 42 E N 0.844 121.139 120.200 0.158 0.000 2.529 42 E HA -0.023 4.307 4.350 -0.032 0.000 0.259 42 E C -0.104 176.552 176.600 0.094 0.000 0.966 42 E CA 0.054 56.522 56.400 0.113 0.000 0.937 42 E CB 0.253 30.028 29.700 0.125 0.000 0.923 42 E HN 0.319 nan 8.360 nan 0.000 0.468 43 K N 3.503 123.924 120.400 0.035 0.000 2.312 43 K HA 0.200 4.500 4.320 -0.032 0.000 0.287 43 K C -1.356 175.210 176.600 -0.057 0.000 1.062 43 K CA -0.428 55.866 56.287 0.012 0.000 0.934 43 K CB 0.791 33.286 32.500 -0.008 0.000 1.027 43 K HN 0.217 nan 8.250 nan 0.000 0.478 44 V N 3.837 123.715 119.914 -0.060 0.000 2.487 44 V HA 0.670 4.770 4.120 -0.032 0.000 0.298 44 V C 0.402 176.287 176.094 -0.347 0.000 1.028 44 V CA -0.501 61.665 62.300 -0.223 0.000 0.860 44 V CB 1.472 33.117 31.823 -0.296 0.000 0.991 44 V HN 1.012 nan 8.190 nan 0.000 0.427 45 G N 2.289 110.723 108.800 -0.610 0.000 3.021 45 G HA2 0.501 4.442 3.960 -0.032 0.000 0.290 45 G HA3 0.501 4.442 3.960 -0.032 0.000 0.290 45 G C 0.254 174.422 174.900 -1.220 0.000 1.291 45 G CA -0.532 43.869 45.100 -1.164 0.000 0.834 45 G HN 0.443 nan 8.290 nan 0.000 0.564 46 I N 0.950 120.911 120.570 -1.014 0.000 2.423 46 I HA -0.086 4.065 4.170 -0.032 0.000 0.254 46 I C 2.593 178.603 176.117 -0.179 0.000 1.151 46 I CA 1.777 62.842 61.300 -0.391 0.000 1.421 46 I CB -0.107 37.772 38.000 -0.201 0.000 1.079 46 I HN 0.627 nan 8.210 nan 0.000 0.431 47 E N -0.448 119.606 120.200 -0.243 0.000 2.482 47 E HA -0.145 4.186 4.350 -0.032 0.000 0.196 47 E C 0.772 177.238 176.600 -0.224 0.000 1.047 47 E CA 0.641 56.932 56.400 -0.181 0.000 0.869 47 E CB -0.798 28.803 29.700 -0.164 0.000 0.836 47 E HN 0.586 nan 8.360 nan 0.000 0.520 48 N N -0.004 118.492 118.700 -0.340 0.000 2.270 48 N HA 0.126 4.846 4.740 -0.032 0.000 0.198 48 N C -0.776 174.236 175.510 -0.830 0.000 1.117 48 N CA 0.149 52.855 53.050 -0.575 0.000 0.845 48 N CB 0.270 38.310 38.487 -0.745 0.000 0.980 48 N HN 0.060 nan 8.380 nan 0.000 0.486 49 F N 1.030 120.885 119.950 -0.158 0.000 2.577 49 F HA 0.297 4.805 4.527 -0.032 0.000 0.318 49 F C 0.101 175.867 175.800 -0.057 0.000 1.065 49 F CA -1.179 56.775 58.000 -0.078 0.000 0.929 49 F CB 1.573 40.556 39.000 -0.029 0.000 1.237 49 F HN -0.115 nan 8.300 nan 0.000 0.468 50 E N 1.918 122.209 120.200 0.153 0.000 2.187 50 E HA 0.532 4.863 4.350 -0.032 0.000 0.268 50 E C -1.571 175.090 176.600 0.103 0.000 0.896 50 E CA -1.115 55.337 56.400 0.086 0.000 0.766 50 E CB 2.638 32.358 29.700 0.034 0.000 1.142 50 E HN 0.501 nan 8.360 nan 0.000 0.408 51 L N 4.280 125.545 121.223 0.070 0.000 2.360 51 L HA 0.155 4.476 4.340 -0.032 0.000 0.276 51 L C -0.204 176.705 176.870 0.065 0.000 1.121 51 L CA 0.229 55.113 54.840 0.073 0.000 0.845 51 L CB 0.439 42.530 42.059 0.053 0.000 1.143 51 L HN 0.858 nan 8.230 nan 0.000 0.452 52 L N 3.226 124.487 121.223 0.064 0.000 2.445 52 L HA 0.361 4.682 4.340 -0.032 0.000 0.207 52 L C 0.558 177.452 176.870 0.040 0.000 1.053 52 L CA 0.003 54.864 54.840 0.035 0.000 0.841 52 L CB 0.015 42.075 42.059 0.002 0.000 1.074 52 L HN 0.552 nan 8.230 nan 0.000 0.479 53 K N 0.114 120.545 120.400 0.052 0.000 2.542 53 K HA 0.453 4.754 4.320 -0.032 0.000 0.259 53 K C -1.565 175.070 176.600 0.058 0.000 0.932 53 K CA -0.481 55.830 56.287 0.040 0.000 0.820 53 K CB 3.188 35.688 32.500 0.000 0.000 1.345 53 K HN -0.310 nan 8.250 nan 0.000 0.432 54 V N 5.174 125.103 119.914 0.025 0.000 2.383 54 V HA 0.395 4.495 4.120 -0.032 0.000 0.275 54 V C -0.239 175.781 176.094 -0.123 0.000 1.036 54 V CA -0.691 61.550 62.300 -0.099 0.000 0.889 54 V CB 0.846 32.626 31.823 -0.072 0.000 0.985 54 V HN 0.550 nan 8.190 nan 0.000 0.459 55 L N 4.110 125.225 121.223 -0.180 0.000 2.331 55 L HA 0.837 5.158 4.340 -0.032 0.000 0.275 55 L C 0.643 177.444 176.870 -0.115 0.000 1.022 55 L CA -0.488 54.295 54.840 -0.094 0.000 0.812 55 L CB 1.680 43.723 42.059 -0.026 0.000 1.257 55 L HN 0.700 nan 8.230 nan 0.000 0.435 56 G N 0.202 108.969 108.800 -0.056 0.000 2.422 56 G HA2 0.595 4.536 3.960 -0.032 0.000 0.317 56 G HA3 0.595 4.536 3.960 -0.032 0.000 0.317 56 G C -0.549 174.347 174.900 -0.006 0.000 1.210 56 G CA -0.245 44.827 45.100 -0.047 0.000 0.930 56 G HN 0.587 nan 8.290 nan 0.000 0.468 57 T N -0.563 113.998 114.554 0.011 0.000 2.900 57 T HA 0.583 4.914 4.350 -0.032 0.000 0.295 57 T C 1.249 175.949 174.700 0.001 0.000 1.044 57 T CA 0.192 62.318 62.100 0.044 0.000 0.995 57 T CB 1.886 70.843 68.868 0.148 0.000 1.072 57 T HN 0.559 nan 8.240 nan 0.000 0.473 58 G N 0.850 109.627 108.800 -0.038 0.000 2.402 58 G HA2 0.122 4.063 3.960 -0.032 0.000 0.216 58 G HA3 0.122 4.063 3.960 -0.032 0.000 0.216 58 G C 1.643 176.473 174.900 -0.116 0.000 1.162 58 G CA 0.717 45.753 45.100 -0.106 0.000 0.777 58 G HN 1.157 nan 8.290 nan 0.000 0.539 59 A N -0.408 122.345 122.820 -0.112 0.000 1.930 59 A HA 0.128 4.428 4.320 -0.032 0.000 0.217 59 A C 1.999 179.373 177.584 -0.350 0.000 1.175 59 A CA 1.379 53.263 52.037 -0.255 0.000 0.627 59 A CB -0.330 18.475 19.000 -0.325 0.000 0.815 59 A HN 0.481 nan 8.150 nan 0.000 0.443 60 Y N -2.231 118.064 120.300 -0.008 0.000 2.423 60 Y HA 0.404 4.935 4.550 -0.031 0.000 0.257 60 Y C 1.686 177.587 175.900 0.000 0.000 1.087 60 Y CA 0.101 58.210 58.100 0.015 0.000 1.258 60 Y CB 0.435 38.912 38.460 0.029 0.000 1.237 60 Y HN 0.544 nan 8.280 nan 0.000 0.517 61 G N 1.365 110.215 108.800 0.084 0.000 2.512 61 G HA2 -0.326 3.614 3.960 -0.032 0.000 0.254 61 G HA3 -0.326 3.614 3.960 -0.032 0.000 0.254 61 G C -0.323 174.577 174.900 0.001 0.000 1.199 61 G CA -0.274 44.829 45.100 0.006 0.000 0.941 61 G HN 0.170 nan 8.290 nan 0.000 0.569 62 K N 0.305 120.676 120.400 -0.048 0.000 2.383 62 K HA 0.496 4.796 4.320 -0.032 0.000 0.286 62 K C -0.314 176.149 176.600 -0.229 0.000 1.051 62 K CA -0.178 56.006 56.287 -0.172 0.000 0.974 62 K CB 0.358 32.737 32.500 -0.202 0.000 0.968 62 K HN 0.575 nan 8.250 nan 0.000 0.475 63 V N 5.291 125.014 119.914 -0.318 0.000 2.876 63 V HA 0.445 4.546 4.120 -0.032 0.000 0.312 63 V C -0.932 174.906 176.094 -0.427 0.000 1.085 63 V CA -0.949 61.177 62.300 -0.291 0.000 0.945 63 V CB 1.596 33.316 31.823 -0.171 0.000 1.017 63 V HN 0.571 nan 8.190 nan 0.000 0.428 64 F N 3.448 123.358 119.950 -0.067 0.000 2.426 64 F HA 0.565 5.073 4.527 -0.032 0.000 0.348 64 F C -0.127 175.630 175.800 -0.070 0.000 1.124 64 F CA -0.616 57.354 58.000 -0.051 0.000 1.008 64 F CB 1.711 40.687 39.000 -0.040 0.000 1.139 64 F HN 0.306 nan 8.300 nan 0.000 0.452 65 L N 6.665 127.924 121.223 0.060 0.000 2.315 65 L HA 0.565 4.885 4.340 -0.032 0.000 0.283 65 L C -0.378 176.499 176.870 0.011 0.000 1.089 65 L CA -0.293 54.503 54.840 -0.075 0.000 0.833 65 L CB 0.216 42.148 42.059 -0.212 0.000 1.170 65 L HN 0.419 nan 8.230 nan 0.000 0.442 66 V N 3.226 123.165 119.914 0.043 0.000 3.046 66 V HA 0.711 4.811 4.120 -0.032 0.000 0.316 66 V C -0.411 175.782 176.094 0.166 0.000 1.104 66 V CA -1.050 61.327 62.300 0.128 0.000 1.006 66 V CB 1.852 33.775 31.823 0.168 0.000 1.058 66 V HN 0.846 nan 8.190 nan 0.000 0.440 67 R N 1.383 121.997 120.500 0.191 0.000 2.494 67 R HA 0.527 4.847 4.340 -0.032 0.000 0.305 67 R C -0.580 175.844 176.300 0.206 0.000 0.959 67 R CA -0.834 55.357 56.100 0.153 0.000 0.864 67 R CB 1.750 32.073 30.300 0.039 0.000 1.159 67 R HN 0.934 nan 8.270 nan 0.000 0.446 68 K N 3.968 124.478 120.400 0.184 0.000 2.350 68 K HA 0.083 4.384 4.320 -0.032 0.000 0.279 68 K C 0.551 177.042 176.600 -0.181 0.000 1.027 68 K CA 0.115 56.322 56.287 -0.133 0.000 0.969 68 K CB 0.442 32.924 32.500 -0.031 0.000 0.954 68 K HN 0.656 nan 8.250 nan 0.000 0.474 69 I N 0.720 121.116 120.570 -0.290 0.000 3.762 69 I HA 0.299 4.450 4.170 -0.032 0.000 0.333 69 I C -0.684 175.314 176.117 -0.198 0.000 1.566 69 I CA -0.571 60.614 61.300 -0.192 0.000 1.129 69 I CB 0.283 38.197 38.000 -0.145 0.000 1.218 69 I HN 0.429 nan 8.210 nan 0.000 0.456 70 S N -0.621 114.939 115.700 -0.233 0.000 2.547 70 S HA 0.838 5.288 4.470 -0.032 0.000 0.270 70 S C -0.021 174.476 174.600 -0.171 0.000 1.150 70 S CA -0.112 57.973 58.200 -0.191 0.000 0.850 70 S CB 1.442 64.509 63.200 -0.222 0.000 1.118 70 S HN 1.282 nan 8.310 nan 0.000 0.461 71 G N 2.362 111.101 108.800 -0.102 0.000 2.645 71 G HA2 -0.240 3.701 3.960 -0.032 0.000 0.239 71 G HA3 -0.240 3.701 3.960 -0.032 0.000 0.239 71 G C 0.648 175.505 174.900 -0.072 0.000 1.331 71 G CA 0.726 45.794 45.100 -0.053 0.000 0.890 71 G HN 2.145 nan 8.290 nan 0.000 0.572 72 H N 0.705 119.685 119.070 -0.149 0.000 2.422 72 H HA -0.072 4.465 4.556 -0.033 0.000 0.298 72 H C 1.322 176.605 175.328 -0.075 0.000 1.098 72 H CA 2.090 58.059 56.048 -0.131 0.000 1.315 72 H CB -0.220 29.370 29.762 -0.286 0.000 1.382 72 H HN 0.620 nan 8.280 nan 0.000 0.523 73 D N 0.998 120.945 120.400 -0.756 0.000 2.525 73 D HA 0.063 4.684 4.640 -0.032 0.000 0.229 73 D C -0.137 176.036 176.300 -0.213 0.000 1.202 73 D CA -0.466 53.261 54.000 -0.454 0.000 0.828 73 D CB -0.676 39.862 40.800 -0.436 0.000 1.008 73 D HN 0.034 nan 8.370 nan 0.000 0.493 74 T N 0.402 114.851 114.554 -0.176 0.000 2.905 74 T HA 0.362 4.692 4.350 -0.032 0.000 0.299 74 T C 1.554 176.195 174.700 -0.098 0.000 1.024 74 T CA 1.370 63.394 62.100 -0.127 0.000 1.151 74 T CB 0.680 69.489 68.868 -0.098 0.000 0.987 74 T HN 0.552 nan 8.240 nan 0.000 0.535 75 G N 2.830 111.579 108.800 -0.084 0.000 2.217 75 G HA2 -0.249 3.691 3.960 -0.032 0.000 0.246 75 G HA3 -0.249 3.691 3.960 -0.032 0.000 0.246 75 G C 0.171 175.018 174.900 -0.088 0.000 0.990 75 G CA 0.294 45.352 45.100 -0.069 0.000 0.627 75 G HN 0.798 nan 8.290 nan 0.000 0.522 76 K N 1.092 121.416 120.400 -0.127 0.000 2.322 76 K HA 0.582 4.882 4.320 -0.032 0.000 0.283 76 K C 0.737 177.148 176.600 -0.315 0.000 1.042 76 K CA -0.585 55.549 56.287 -0.255 0.000 0.958 76 K CB 0.179 32.461 32.500 -0.364 0.000 0.984 76 K HN 0.244 nan 8.250 nan 0.000 0.473 77 L N 5.092 126.136 121.223 -0.298 0.000 2.397 77 L HA 0.255 4.576 4.340 -0.032 0.000 0.271 77 L C -0.576 176.066 176.870 -0.379 0.000 1.148 77 L CA -0.220 54.486 54.840 -0.223 0.000 0.825 77 L CB 0.294 42.273 42.059 -0.133 0.000 1.117 77 L HN 0.670 nan 8.230 nan 0.000 0.456 78 Y N 0.372 120.704 120.300 0.053 0.000 2.615 78 Y HA 0.606 5.136 4.550 -0.033 0.000 0.341 78 Y C -0.041 175.880 175.900 0.035 0.000 1.089 78 Y CA -1.074 57.087 58.100 0.102 0.000 1.049 78 Y CB 1.922 40.464 38.460 0.137 0.000 1.296 78 Y HN 0.525 nan 8.280 nan 0.000 0.470 79 A N 2.399 125.383 122.820 0.272 0.000 2.290 79 A HA 0.677 4.977 4.320 -0.032 0.000 0.310 79 A C -0.854 176.750 177.584 0.035 0.000 1.202 79 A CA -0.556 51.542 52.037 0.101 0.000 0.837 79 A CB 0.519 19.548 19.000 0.049 0.000 1.139 79 A HN 0.773 nan 8.150 nan 0.000 0.509 80 M N 2.806 122.414 119.600 0.014 0.000 2.227 80 M HA 0.525 4.986 4.480 -0.032 0.000 0.335 80 M C -0.674 175.634 176.300 0.012 0.000 1.053 80 M CA -0.631 54.656 55.300 -0.021 0.000 0.973 80 M CB 1.140 33.723 32.600 -0.029 0.000 1.623 80 M HN 0.581 nan 8.290 nan 0.000 0.434 81 K N 3.816 124.163 120.400 -0.089 0.000 2.244 81 K HA 0.598 4.899 4.320 -0.032 0.000 0.260 81 K C -1.896 174.602 176.600 -0.169 0.000 0.951 81 K CA -0.514 55.721 56.287 -0.087 0.000 0.826 81 K CB 1.733 34.162 32.500 -0.119 0.000 1.108 81 K HN 0.536 nan 8.250 nan 0.000 0.433 82 V N 6.387 126.224 119.914 -0.128 0.000 2.384 82 V HA 0.494 4.595 4.120 -0.032 0.000 0.287 82 V C -0.352 175.621 176.094 -0.202 0.000 1.020 82 V CA -0.692 61.412 62.300 -0.326 0.000 0.850 82 V CB 0.805 32.448 31.823 -0.300 0.000 0.987 82 V HN 0.680 nan 8.190 nan 0.000 0.436 83 L N 3.804 124.871 121.223 -0.260 0.000 2.283 83 L HA 0.621 4.941 4.340 -0.032 0.000 0.259 83 L C 1.028 177.797 176.870 -0.168 0.000 1.027 83 L CA -0.879 53.826 54.840 -0.226 0.000 0.828 83 L CB 2.146 44.022 42.059 -0.305 0.000 1.380 83 L HN 0.398 nan 8.230 nan 0.000 0.425 84 K N 0.267 120.586 120.400 -0.136 0.000 2.098 84 K HA 0.154 4.454 4.320 -0.032 0.000 0.203 84 K C 0.081 176.632 176.600 -0.083 0.000 1.051 84 K CA 1.026 57.265 56.287 -0.080 0.000 0.957 84 K CB 0.346 32.819 32.500 -0.045 0.000 0.738 84 K HN 0.381 nan 8.250 nan 0.000 0.447 85 K N -1.068 119.261 120.400 -0.119 0.000 2.546 85 K HA 0.482 4.783 4.320 -0.032 0.000 0.264 85 K C -2.033 174.482 176.600 -0.142 0.000 0.937 85 K CA -0.452 55.776 56.287 -0.098 0.000 0.833 85 K CB 2.412 34.876 32.500 -0.061 0.000 1.378 85 K HN 0.041 nan 8.250 nan 0.000 0.432 86 A N 1.186 123.943 122.820 -0.104 0.000 2.422 86 A HA 0.723 5.023 4.320 -0.032 0.000 0.302 86 A C -1.103 176.456 177.584 -0.042 0.000 1.041 86 A CA -0.638 51.334 52.037 -0.109 0.000 0.708 86 A CB 1.517 20.440 19.000 -0.128 0.000 1.257 86 A HN 0.642 nan 8.150 nan 0.000 0.414 87 T N -0.684 113.851 114.554 -0.032 0.000 2.900 87 T HA 0.728 5.059 4.350 -0.032 0.000 0.295 87 T C -0.613 174.113 174.700 0.044 0.000 1.044 87 T CA -0.508 61.604 62.100 0.020 0.000 0.995 87 T CB 0.882 69.756 68.868 0.010 0.000 1.072 87 T HN 0.745 nan 8.240 nan 0.000 0.473 88 I N 0.936 121.577 120.570 0.119 0.000 2.377 88 I HA 0.605 4.756 4.170 -0.032 0.000 0.293 88 I C -0.405 175.814 176.117 0.170 0.000 0.987 88 I CA -1.366 60.026 61.300 0.154 0.000 1.185 88 I CB 1.849 39.978 38.000 0.216 0.000 1.341 88 I HN 0.411 nan 8.210 nan 0.000 0.455 89 V N 5.546 125.527 119.914 0.111 0.000 2.334 89 V HA 0.311 4.411 4.120 -0.032 0.000 0.267 89 V C 0.135 176.291 176.094 0.104 0.000 1.040 89 V CA -0.427 61.916 62.300 0.071 0.000 0.866 89 V CB 0.663 32.504 31.823 0.031 0.000 1.019 89 V HN 0.824 nan 8.190 nan 0.000 0.468 90 Q N 4.104 123.979 119.800 0.124 0.000 2.222 90 Q HA 0.522 4.843 4.340 -0.032 0.000 0.252 90 Q C -0.943 175.093 176.000 0.060 0.000 0.926 90 Q CA -0.829 55.052 55.803 0.131 0.000 0.899 90 Q CB 1.800 30.695 28.738 0.262 0.000 1.250 90 Q HN 0.633 nan 8.270 nan 0.000 0.441 91 K N 1.328 121.756 120.400 0.046 0.000 2.323 91 K HA 0.626 4.926 4.320 -0.032 0.000 0.259 91 K C -1.490 175.120 176.600 0.016 0.000 0.947 91 K CA -0.186 56.113 56.287 0.020 0.000 0.819 91 K CB 1.998 34.504 32.500 0.010 0.000 1.109 91 K HN 0.639 nan 8.250 nan 0.000 0.429 92 A N 2.573 125.400 122.820 0.012 0.000 2.356 92 A HA 0.369 4.670 4.320 -0.032 0.000 0.323 92 A C 0.620 178.193 177.584 -0.019 0.000 1.119 92 A CA -0.646 51.399 52.037 0.014 0.000 0.790 92 A CB 1.313 20.340 19.000 0.045 0.000 1.273 92 A HN 0.830 nan 8.150 nan 0.000 0.452 93 K N -0.273 120.089 120.400 -0.063 0.000 1.973 93 K HA -0.081 4.219 4.320 -0.032 0.000 0.212 93 K C 0.821 177.360 176.600 -0.101 0.000 1.047 93 K CA 2.155 58.349 56.287 -0.154 0.000 0.937 93 K CB -0.125 32.132 32.500 -0.405 0.000 0.721 93 K HN 0.921 nan 8.250 nan 0.000 0.440 94 T N -3.952 110.578 114.554 -0.041 0.000 2.838 94 T HA 0.122 4.452 4.350 -0.032 0.000 0.292 94 T C 1.015 175.777 174.700 0.104 0.000 1.113 94 T CA -0.143 61.988 62.100 0.053 0.000 1.008 94 T CB 1.450 70.377 68.868 0.099 0.000 1.259 94 T HN 0.273 nan 8.240 nan 0.000 0.520 95 T N -1.123 113.473 114.554 0.071 0.000 2.869 95 T HA -0.088 4.243 4.350 -0.032 0.000 0.270 95 T C 1.273 176.011 174.700 0.064 0.000 1.082 95 T CA 1.217 63.350 62.100 0.055 0.000 1.123 95 T CB -0.457 68.431 68.868 0.032 0.000 0.856 95 T HN 0.628 nan 8.240 nan 0.000 0.499 96 E N 0.755 121.014 120.200 0.099 0.000 2.371 96 E HA 0.007 4.337 4.350 -0.032 0.000 0.194 96 E C 1.428 177.992 176.600 -0.060 0.000 1.012 96 E CA 0.599 57.014 56.400 0.026 0.000 0.860 96 E CB -0.155 29.553 29.700 0.013 0.000 0.811 96 E HN 0.760 nan 8.360 nan 0.000 0.502 97 H N 0.315 119.385 119.070 -0.000 0.000 2.520 97 H HA 0.102 4.638 4.556 -0.032 0.000 0.284 97 H C 0.346 175.674 175.328 0.000 0.000 1.037 97 H CA 0.166 56.212 56.048 -0.003 0.000 1.168 97 H CB 0.518 30.277 29.762 -0.006 0.000 1.497 97 H HN 0.002 nan 8.280 nan 0.000 0.547 98 T N 0.017 114.626 114.554 0.093 0.000 2.869 98 T HA 0.283 4.613 4.350 -0.032 0.000 0.295 98 T C 0.582 175.319 174.700 0.063 0.000 0.987 98 T CA -0.940 61.207 62.100 0.077 0.000 1.109 98 T CB 1.839 70.746 68.868 0.066 0.000 0.932 98 T HN 0.111 nan 8.240 nan 0.000 0.518 99 R N 2.217 122.763 120.500 0.077 0.000 2.500 99 R HA 0.429 4.750 4.340 -0.032 0.000 0.277 99 R C 0.913 177.271 176.300 0.097 0.000 1.026 99 R CA -0.582 55.548 56.100 0.049 0.000 1.058 99 R CB 1.009 31.309 30.300 -0.001 0.000 1.078 99 R HN 0.976 nan 8.270 nan 0.000 0.509 100 T N -2.583 111.997 114.554 0.043 0.000 2.766 100 T HA 0.017 4.347 4.350 -0.032 0.000 0.295 100 T C 1.268 175.925 174.700 -0.072 0.000 1.024 100 T CA -0.553 61.577 62.100 0.050 0.000 1.018 100 T CB 1.054 69.935 68.868 0.023 0.000 1.002 100 T HN 0.650 nan 8.240 nan 0.000 0.532 101 E N 0.100 120.265 120.200 -0.059 0.000 2.097 101 E HA -0.255 4.075 4.350 -0.032 0.000 0.196 101 E C 2.269 178.773 176.600 -0.160 0.000 1.000 101 E CA 1.133 57.401 56.400 -0.220 0.000 0.804 101 E CB -0.048 29.646 29.700 -0.010 0.000 0.740 101 E HN 0.629 nan 8.360 nan 0.000 0.454 102 R N 0.745 121.204 120.500 -0.070 0.000 2.081 102 R HA -0.139 4.181 4.340 -0.032 0.000 0.235 102 R C 2.238 178.502 176.300 -0.059 0.000 1.131 102 R CA 1.971 58.041 56.100 -0.050 0.000 0.960 102 R CB -0.288 29.999 30.300 -0.021 0.000 0.856 102 R HN 0.260 nan 8.270 nan 0.000 0.436 103 Q N -0.751 119.015 119.800 -0.056 0.000 2.084 103 Q HA -0.121 4.200 4.340 -0.032 0.000 0.202 103 Q C 2.049 178.025 176.000 -0.040 0.000 0.978 103 Q CA 1.779 57.559 55.803 -0.038 0.000 0.844 103 Q CB -0.030 28.689 28.738 -0.031 0.000 0.898 103 Q HN 0.192 nan 8.270 nan 0.000 0.426 104 V N 1.031 120.878 119.914 -0.111 0.000 2.307 104 V HA -0.251 3.849 4.120 -0.032 0.000 0.245 104 V C 2.182 178.245 176.094 -0.051 0.000 1.045 104 V CA 1.494 63.735 62.300 -0.099 0.000 1.024 104 V CB -0.481 31.188 31.823 -0.258 0.000 0.651 104 V HN 0.356 nan 8.190 nan 0.000 0.449 105 L N 0.398 121.559 121.223 -0.103 0.000 2.046 105 L HA -0.210 4.111 4.340 -0.032 0.000 0.208 105 L C 2.755 179.550 176.870 -0.125 0.000 1.077 105 L CA 2.197 56.959 54.840 -0.131 0.000 0.747 105 L CB -0.690 41.299 42.059 -0.116 0.000 0.896 105 L HN 0.591 nan 8.230 nan 0.000 0.432 106 E N -0.618 119.541 120.200 -0.068 0.000 2.106 106 E HA -0.307 4.024 4.350 -0.032 0.000 0.192 106 E C 2.159 178.757 176.600 -0.003 0.000 0.984 106 E CA 1.293 57.663 56.400 -0.050 0.000 0.806 106 E CB -0.569 29.114 29.700 -0.028 0.000 0.750 106 E HN 0.543 nan 8.360 nan 0.000 0.458 107 H N 1.312 120.359 119.070 -0.039 0.000 2.319 107 H HA -0.119 4.418 4.556 -0.032 0.000 0.299 107 H C 2.115 177.525 175.328 0.137 0.000 1.092 107 H CA 2.031 58.095 56.048 0.027 0.000 1.302 107 H CB -0.044 29.701 29.762 -0.028 0.000 1.373 107 H HN 0.267 nan 8.280 nan 0.000 0.497 108 I N 0.562 121.132 120.570 -0.001 0.000 2.286 108 I HA -0.234 3.916 4.170 -0.032 0.000 0.248 108 I C 2.887 178.877 176.117 -0.213 0.000 1.115 108 I CA 0.952 62.203 61.300 -0.083 0.000 1.392 108 I CB -0.253 37.608 38.000 -0.231 0.000 1.065 108 I HN 0.158 nan 8.210 nan 0.000 0.418 109 R N 0.318 120.678 120.500 -0.235 0.000 2.241 109 R HA -0.159 4.161 4.340 -0.032 0.000 0.224 109 R C 2.113 178.277 176.300 -0.226 0.000 1.101 109 R CA 0.920 56.874 56.100 -0.243 0.000 0.995 109 R CB -0.093 30.082 30.300 -0.208 0.000 0.870 109 R HN 0.510 nan 8.270 nan 0.000 0.463 110 Q N -0.480 119.183 119.800 -0.229 0.000 2.297 110 Q HA -0.005 4.316 4.340 -0.032 0.000 0.204 110 Q C 0.515 176.251 176.000 -0.440 0.000 0.962 110 Q CA 0.416 56.063 55.803 -0.261 0.000 0.879 110 Q CB 0.289 28.927 28.738 -0.167 0.000 0.947 110 Q HN -0.001 nan 8.270 nan 0.000 0.462 111 S N 0.914 116.262 115.700 -0.587 0.000 2.505 111 S HA 0.118 4.569 4.470 -0.032 0.000 0.276 111 S C -1.898 172.431 174.600 -0.452 0.000 1.274 111 S CA -1.650 56.184 58.200 -0.609 0.000 1.053 111 S CB 0.806 63.667 63.200 -0.565 0.000 0.919 111 S HN -0.038 nan 8.310 nan 0.000 0.490 112 P HA 0.035 nan 4.420 nan 0.000 0.226 112 P C 0.102 176.984 177.300 -0.697 0.000 1.153 112 P CA 0.913 63.555 63.100 -0.764 0.000 0.777 112 P CB 0.030 31.012 31.700 -1.197 0.000 0.794 113 F N -1.744 118.154 119.950 -0.087 0.000 2.653 113 F HA 0.265 4.774 4.527 -0.029 0.000 0.304 113 F C 0.861 176.653 175.800 -0.014 0.000 1.092 113 F CA -0.306 57.670 58.000 -0.040 0.000 1.279 113 F CB -0.347 38.629 39.000 -0.040 0.000 1.044 113 F HN -0.242 nan 8.300 nan 0.000 0.564 114 L N 0.289 121.554 121.223 0.069 0.000 2.329 114 L HA 0.460 4.781 4.340 -0.032 0.000 0.279 114 L C 0.047 176.994 176.870 0.129 0.000 1.014 114 L CA -1.162 53.761 54.840 0.139 0.000 0.814 114 L CB 2.133 44.276 42.059 0.139 0.000 1.257 114 L HN -0.286 nan 8.230 nan 0.000 0.424 115 V N 2.481 122.540 119.914 0.241 0.000 2.694 115 V HA 0.027 4.127 4.120 -0.032 0.000 0.306 115 V C 0.336 176.538 176.094 0.180 0.000 1.054 115 V CA 0.323 62.771 62.300 0.247 0.000 1.161 115 V CB 1.200 33.233 31.823 0.349 0.000 0.916 115 V HN 0.837 nan 8.190 nan 0.000 0.490 116 T N 8.379 122.975 114.554 0.071 0.000 2.817 116 T HA 0.405 4.735 4.350 -0.032 0.000 0.293 116 T C -0.338 174.239 174.700 -0.204 0.000 0.964 116 T CA -0.219 61.786 62.100 -0.159 0.000 1.085 116 T CB 1.094 69.807 68.868 -0.258 0.000 0.921 116 T HN 0.618 nan 8.240 nan 0.000 0.502 117 L N 4.130 125.199 121.223 -0.257 0.000 2.276 117 L HA 0.323 4.643 4.340 -0.032 0.000 0.286 117 L C 0.848 177.490 176.870 -0.380 0.000 1.061 117 L CA 0.148 54.895 54.840 -0.155 0.000 0.807 117 L CB 0.334 42.394 42.059 0.002 0.000 1.177 117 L HN 0.681 nan 8.230 nan 0.000 0.429 118 H N 4.469 123.480 119.070 -0.099 0.000 2.506 118 H HA 0.215 4.751 4.556 -0.033 0.000 0.289 118 H C -0.648 174.321 175.328 -0.597 0.000 1.009 118 H CA 0.553 56.389 56.048 -0.354 0.000 1.303 118 H CB 0.482 30.003 29.762 -0.402 0.000 1.453 118 H HN 0.486 nan 8.280 nan 0.000 0.526 119 Y N -0.440 119.933 120.300 0.123 0.000 2.504 119 Y HA 0.580 5.111 4.550 -0.032 0.000 0.344 119 Y C -0.497 175.459 175.900 0.092 0.000 1.023 119 Y CA -1.151 57.038 58.100 0.149 0.000 1.020 119 Y CB 1.981 40.601 38.460 0.266 0.000 1.282 119 Y HN 0.035 nan 8.280 nan 0.000 0.454 120 A N 3.012 125.996 122.820 0.273 0.000 2.374 120 A HA 0.961 5.262 4.320 -0.032 0.000 0.317 120 A C -1.488 176.242 177.584 0.244 0.000 1.094 120 A CA -0.655 51.456 52.037 0.124 0.000 0.765 120 A CB 0.949 19.992 19.000 0.071 0.000 1.268 120 A HN 0.763 nan 8.150 nan 0.000 0.438 121 F N -1.163 118.850 119.950 0.105 0.000 2.713 121 F HA 0.672 5.180 4.527 -0.032 0.000 0.311 121 F C -0.865 174.979 175.800 0.074 0.000 1.141 121 F CA -0.892 57.149 58.000 0.069 0.000 0.939 121 F CB 1.246 40.266 39.000 0.033 0.000 1.325 121 F HN 0.492 nan 8.300 nan 0.000 0.453 122 Q N 1.495 121.474 119.800 0.298 0.000 2.306 122 Q HA 0.541 4.861 4.340 -0.032 0.000 0.265 122 Q C -0.350 175.780 176.000 0.217 0.000 1.022 122 Q CA -0.632 55.292 55.803 0.201 0.000 0.853 122 Q CB 2.808 31.619 28.738 0.123 0.000 1.327 122 Q HN 0.971 nan 8.270 nan 0.000 0.449 123 T N -2.233 112.419 114.554 0.165 0.000 2.923 123 T HA 0.129 4.460 4.350 -0.032 0.000 0.282 123 T C 1.189 175.935 174.700 0.076 0.000 1.137 123 T CA -0.062 62.096 62.100 0.096 0.000 0.958 123 T CB 0.060 68.977 68.868 0.082 0.000 1.961 123 T HN 0.668 nan 8.240 nan 0.000 0.586 124 E N 0.835 121.069 120.200 0.056 0.000 2.094 124 E HA -0.252 4.078 4.350 -0.032 0.000 0.232 124 E C 1.029 177.658 176.600 0.047 0.000 1.055 124 E CA 2.100 58.526 56.400 0.044 0.000 0.923 124 E CB -0.854 28.869 29.700 0.038 0.000 0.815 124 E HN 0.650 nan 8.360 nan 0.000 0.502 125 T N -0.241 114.344 114.554 0.052 0.000 3.839 125 T HA 0.383 4.714 4.350 -0.032 0.000 0.230 125 T C -1.455 173.270 174.700 0.041 0.000 1.095 125 T CA -0.693 61.432 62.100 0.041 0.000 1.470 125 T CB -0.151 68.735 68.868 0.029 0.000 0.881 125 T HN 0.141 nan 8.240 nan 0.000 0.637 126 K N 1.279 121.719 120.400 0.066 0.000 2.525 126 K HA 0.615 4.915 4.320 -0.032 0.000 0.254 126 K C -1.652 174.990 176.600 0.070 0.000 0.934 126 K CA -0.768 55.546 56.287 0.046 0.000 0.802 126 K CB 2.480 35.031 32.500 0.085 0.000 1.295 126 K HN 0.223 nan 8.250 nan 0.000 0.433 127 L N 2.914 124.105 121.223 -0.054 0.000 2.289 127 L HA 0.464 4.785 4.340 -0.032 0.000 0.285 127 L C -1.302 175.415 176.870 -0.255 0.000 1.049 127 L CA 0.027 54.819 54.840 -0.080 0.000 0.804 127 L CB 0.567 42.564 42.059 -0.102 0.000 1.195 127 L HN 0.597 nan 8.230 nan 0.000 0.428 128 H N 5.193 123.990 119.070 -0.456 0.000 2.511 128 H HA 0.574 5.111 4.556 -0.032 0.000 0.328 128 H C -0.931 174.034 175.328 -0.605 0.000 1.044 128 H CA -0.378 55.274 56.048 -0.661 0.000 1.212 128 H CB 1.338 30.309 29.762 -1.317 0.000 1.428 128 H HN 0.538 nan 8.280 nan 0.000 0.483 129 L N 4.371 125.417 121.223 -0.295 0.000 2.296 129 L HA 0.386 4.707 4.340 -0.032 0.000 0.286 129 L C -0.526 176.266 176.870 -0.129 0.000 1.023 129 L CA -0.777 53.966 54.840 -0.161 0.000 0.812 129 L CB 1.304 43.310 42.059 -0.087 0.000 1.223 129 L HN 0.489 nan 8.230 nan 0.000 0.421 130 I N 5.215 125.757 120.570 -0.046 0.000 2.328 130 I HA 0.429 4.579 4.170 -0.032 0.000 0.287 130 I C 0.008 176.210 176.117 0.143 0.000 1.012 130 I CA -0.194 61.094 61.300 -0.019 0.000 1.195 130 I CB 1.186 39.172 38.000 -0.024 0.000 1.350 130 I HN 0.482 nan 8.210 nan 0.000 0.464 131 L N 4.191 125.540 121.223 0.210 0.000 2.303 131 L HA 0.503 4.824 4.340 -0.032 0.000 0.266 131 L C 0.172 177.364 176.870 0.537 0.000 1.011 131 L CA -1.124 53.923 54.840 0.345 0.000 0.818 131 L CB 1.202 43.376 42.059 0.192 0.000 1.326 131 L HN 0.377 nan 8.230 nan 0.000 0.435 132 D N 0.493 121.219 120.400 0.545 0.000 2.571 132 D HA -0.111 4.510 4.640 -0.032 0.000 0.231 132 D C -0.706 175.818 176.300 0.373 0.000 1.133 132 D CA 0.576 54.856 54.000 0.468 0.000 0.862 132 D CB 0.407 41.412 40.800 0.342 0.000 1.179 132 D HN 0.225 nan 8.370 nan 0.000 0.474 133 Y N 3.850 124.251 120.300 0.168 0.000 2.504 133 Y HA 0.219 4.751 4.550 -0.031 0.000 0.351 133 Y C -0.670 175.295 175.900 0.109 0.000 0.988 133 Y CA -0.848 57.317 58.100 0.109 0.000 1.239 133 Y CB 0.061 38.554 38.460 0.054 0.000 1.128 133 Y HN 0.135 nan 8.280 nan 0.000 0.525 134 I N 7.484 127.976 120.570 -0.130 0.000 2.330 134 I HA 0.173 4.323 4.170 -0.032 0.000 0.289 134 I C -0.072 175.860 176.117 -0.308 0.000 1.001 134 I CA -0.458 60.753 61.300 -0.147 0.000 1.193 134 I CB 1.411 39.446 38.000 0.059 0.000 1.345 134 I HN 0.706 nan 8.210 nan 0.000 0.461 135 N N 3.430 121.917 118.700 -0.355 0.000 2.241 135 N HA 0.078 4.799 4.740 -0.032 0.000 0.238 135 N C 0.996 176.459 175.510 -0.078 0.000 1.244 135 N CA -0.213 52.652 53.050 -0.308 0.000 0.880 135 N CB 0.411 38.588 38.487 -0.517 0.000 1.179 135 N HN 0.582 nan 8.380 nan 0.000 0.513 136 G N -0.326 108.463 108.800 -0.019 0.000 2.920 136 G HA2 0.448 4.389 3.960 -0.032 0.000 0.208 136 G HA3 0.448 4.389 3.960 -0.032 0.000 0.208 136 G C 0.698 175.742 174.900 0.241 0.000 1.159 136 G CA 0.185 45.326 45.100 0.068 0.000 0.784 136 G HN 0.695 nan 8.290 nan 0.000 0.535 137 G N -0.320 108.572 108.800 0.154 0.000 2.699 137 G HA2 -0.063 3.877 3.960 -0.032 0.000 0.686 137 G HA3 -0.063 3.877 3.960 -0.032 0.000 0.686 137 G C -0.643 174.317 174.900 0.100 0.000 1.301 137 G CA -0.797 44.366 45.100 0.105 0.000 0.816 137 G HN 0.348 nan 8.290 nan 0.000 0.595 138 E N -0.387 119.826 120.200 0.021 0.000 2.392 138 E HA 0.349 4.680 4.350 -0.032 0.000 0.264 138 E C 1.468 178.139 176.600 0.117 0.000 1.024 138 E CA -0.516 55.930 56.400 0.077 0.000 0.903 138 E CB 1.099 30.871 29.700 0.120 0.000 0.963 138 E HN 0.578 nan 8.360 nan 0.000 0.432 139 L N 3.745 125.067 121.223 0.165 0.000 2.131 139 L HA -0.116 4.204 4.340 -0.032 0.000 0.210 139 L C 1.585 178.593 176.870 0.230 0.000 1.092 139 L CA 1.478 56.434 54.840 0.193 0.000 0.759 139 L CB -0.536 41.529 42.059 0.010 0.000 0.903 139 L HN 0.749 nan 8.230 nan 0.000 0.435 140 F N -0.036 119.955 119.950 0.067 0.000 2.087 140 F HA -0.320 4.193 4.527 -0.023 0.000 0.299 140 F C 2.219 178.046 175.800 0.045 0.000 1.100 140 F CA 2.447 60.486 58.000 0.065 0.000 1.226 140 F CB -0.721 38.299 39.000 0.032 0.000 0.983 140 F HN 0.097 nan 8.300 nan 0.000 0.479 141 T N -0.501 114.033 114.554 -0.034 0.000 2.777 141 T HA -0.164 4.166 4.350 -0.032 0.000 0.266 141 T C 1.756 176.347 174.700 -0.182 0.000 1.040 141 T CA 1.541 63.527 62.100 -0.191 0.000 1.141 141 T CB -0.526 68.253 68.868 -0.147 0.000 0.868 141 T HN 0.392 nan 8.240 nan 0.000 0.444 142 H N 0.668 119.797 119.070 0.097 0.000 2.353 142 H HA 0.030 4.564 4.556 -0.036 0.000 0.300 142 H C 2.308 177.648 175.328 0.021 0.000 1.090 142 H CA 1.015 57.163 56.048 0.166 0.000 1.327 142 H CB -0.689 29.358 29.762 0.475 0.000 1.383 142 H HN 0.169 nan 8.280 nan 0.000 0.508 143 L N 0.536 121.870 121.223 0.185 0.000 2.046 143 L HA -0.155 4.165 4.340 -0.032 0.000 0.208 143 L C 2.711 179.462 176.870 -0.199 0.000 1.077 143 L CA 1.842 56.674 54.840 -0.014 0.000 0.747 143 L CB -0.852 41.296 42.059 0.148 0.000 0.896 143 L HN 0.140 nan 8.230 nan 0.000 0.432 144 S N -1.265 114.268 115.700 -0.279 0.000 2.356 144 S HA -0.255 4.196 4.470 -0.032 0.000 0.223 144 S C 1.957 176.435 174.600 -0.203 0.000 1.032 144 S CA 1.680 59.703 58.200 -0.296 0.000 1.005 144 S CB -0.244 62.695 63.200 -0.436 0.000 0.867 144 S HN 0.683 nan 8.310 nan 0.000 0.449 145 Q N -0.057 119.642 119.800 -0.169 0.000 2.046 145 Q HA 0.024 4.345 4.340 -0.032 0.000 0.200 145 Q C 2.397 178.291 176.000 -0.177 0.000 0.975 145 Q CA 1.241 56.965 55.803 -0.132 0.000 0.836 145 Q CB -0.124 28.572 28.738 -0.071 0.000 0.896 145 Q HN 0.508 nan 8.270 nan 0.000 0.428 146 R N -0.076 120.269 120.500 -0.257 0.000 2.276 146 R HA -0.008 4.313 4.340 -0.032 0.000 0.196 146 R C 0.444 176.541 176.300 -0.338 0.000 0.961 146 R CA 0.537 56.422 56.100 -0.357 0.000 1.024 146 R CB 0.236 30.186 30.300 -0.582 0.000 0.940 146 R HN 0.278 nan 8.270 nan 0.000 0.480 147 E N -0.803 119.226 120.200 -0.285 0.000 4.795 147 E HA -0.311 4.020 4.350 -0.032 0.000 0.162 147 E C -0.054 176.411 176.600 -0.226 0.000 1.142 147 E CA 2.031 58.301 56.400 -0.218 0.000 2.419 147 E CB -0.596 29.006 29.700 -0.163 0.000 1.740 147 E HN 0.467 nan 8.360 nan 0.000 0.493 148 R N -0.444 119.873 120.500 -0.306 0.000 2.752 148 R HA 0.670 4.990 4.340 -0.032 0.000 0.271 148 R C -1.406 174.634 176.300 -0.432 0.000 1.026 148 R CA -0.840 55.106 56.100 -0.257 0.000 0.901 148 R CB 0.734 30.969 30.300 -0.108 0.000 1.243 148 R HN -0.089 nan 8.270 nan 0.000 0.463 149 F N 0.564 120.544 119.950 0.051 0.000 2.492 149 F HA 0.427 4.941 4.527 -0.021 0.000 0.327 149 F C 0.861 176.700 175.800 0.066 0.000 1.079 149 F CA -0.416 57.638 58.000 0.090 0.000 0.967 149 F CB 2.298 41.417 39.000 0.199 0.000 1.169 149 F HN 0.699 nan 8.300 nan 0.000 0.472 150 T N -1.877 112.824 114.554 0.245 0.000 2.788 150 T HA 0.173 4.504 4.350 -0.032 0.000 0.287 150 T C 0.922 175.732 174.700 0.182 0.000 1.007 150 T CA -0.549 61.645 62.100 0.157 0.000 1.005 150 T CB 0.810 69.749 68.868 0.118 0.000 1.012 150 T HN 0.711 nan 8.240 nan 0.000 0.530 151 E N -0.224 120.068 120.200 0.154 0.000 2.110 151 E HA -0.218 4.113 4.350 -0.032 0.000 0.193 151 E C 1.879 178.516 176.600 0.063 0.000 0.988 151 E CA 1.474 57.987 56.400 0.189 0.000 0.804 151 E CB -0.332 29.494 29.700 0.210 0.000 0.745 151 E HN 0.899 nan 8.360 nan 0.000 0.458 152 H N 1.311 120.350 119.070 -0.051 0.000 2.319 152 H HA -0.110 4.420 4.556 -0.043 0.000 0.299 152 H C 1.842 177.102 175.328 -0.113 0.000 1.092 152 H CA 2.026 58.007 56.048 -0.112 0.000 1.302 152 H CB 0.189 29.900 29.762 -0.085 0.000 1.373 152 H HN 0.139 nan 8.280 nan 0.000 0.497 153 E N -0.467 119.738 120.200 0.008 0.000 2.077 153 E HA -0.128 4.203 4.350 -0.032 0.000 0.193 153 E C 2.404 178.844 176.600 -0.267 0.000 0.989 153 E CA 1.276 57.590 56.400 -0.142 0.000 0.800 153 E CB 0.044 29.817 29.700 0.121 0.000 0.746 153 E HN 0.299 nan 8.360 nan 0.000 0.452 154 V N 1.367 121.284 119.914 0.006 0.000 2.515 154 V HA -0.261 3.840 4.120 -0.032 0.000 0.250 154 V C 2.213 178.392 176.094 0.141 0.000 1.058 154 V CA 1.656 64.033 62.300 0.129 0.000 1.064 154 V CB -0.452 31.530 31.823 0.264 0.000 0.675 154 V HN 0.244 nan 8.190 nan 0.000 0.461 155 Q N -0.525 119.283 119.800 0.014 0.000 2.135 155 Q HA -0.198 4.123 4.340 -0.032 0.000 0.204 155 Q C 2.195 178.191 176.000 -0.007 0.000 0.981 155 Q CA 1.878 57.675 55.803 -0.010 0.000 0.856 155 Q CB -0.210 28.291 28.738 -0.395 0.000 0.902 155 Q HN 0.604 nan 8.270 nan 0.000 0.425 156 I N -0.848 119.581 120.570 -0.236 0.000 2.193 156 I HA -0.272 3.878 4.170 -0.032 0.000 0.240 156 I C 1.782 177.794 176.117 -0.175 0.000 1.084 156 I CA 1.212 62.336 61.300 -0.293 0.000 1.365 156 I CB -0.311 37.428 38.000 -0.435 0.000 1.064 156 I HN 0.229 nan 8.210 nan 0.000 0.410 157 Y N 0.003 120.235 120.300 -0.114 0.000 2.097 157 Y HA -0.261 4.264 4.550 -0.043 0.000 0.282 157 Y C 2.687 178.549 175.900 -0.062 0.000 1.152 157 Y CA 0.930 58.953 58.100 -0.128 0.000 1.136 157 Y CB -0.548 37.802 38.460 -0.184 0.000 0.975 157 Y HN -0.082 nan 8.280 nan 0.000 0.498 158 V N -0.187 119.867 119.914 0.233 0.000 2.343 158 V HA -0.268 3.833 4.120 -0.032 0.000 0.247 158 V C 2.501 178.732 176.094 0.228 0.000 1.051 158 V CA 1.958 64.420 62.300 0.271 0.000 1.036 158 V CB -1.348 30.724 31.823 0.415 0.000 0.654 158 V HN 0.626 nan 8.190 nan 0.000 0.451 159 G N -0.595 108.317 108.800 0.188 0.000 2.440 159 G HA2 -0.242 3.699 3.960 -0.032 0.000 0.218 159 G HA3 -0.242 3.699 3.960 -0.032 0.000 0.218 159 G C 1.455 176.319 174.900 -0.060 0.000 1.154 159 G CA 0.880 45.978 45.100 -0.003 0.000 0.767 159 G HN 0.573 nan 8.290 nan 0.000 0.552 160 E N -0.040 119.993 120.200 -0.278 0.000 2.110 160 E HA -0.068 4.263 4.350 -0.032 0.000 0.193 160 E C 2.484 178.782 176.600 -0.503 0.000 0.988 160 E CA 0.642 56.583 56.400 -0.765 0.000 0.804 160 E CB -0.135 28.995 29.700 -0.951 0.000 0.745 160 E HN 0.517 nan 8.360 nan 0.000 0.458 161 I N 0.518 120.971 120.570 -0.195 0.000 2.315 161 I HA -0.222 3.928 4.170 -0.032 0.000 0.248 161 I C 2.312 178.415 176.117 -0.023 0.000 1.117 161 I CA 0.531 61.767 61.300 -0.108 0.000 1.404 161 I CB -0.174 37.792 38.000 -0.056 0.000 1.071 161 I HN -0.030 nan 8.210 nan 0.000 0.419 162 V N 1.245 121.210 119.914 0.085 0.000 2.282 162 V HA -0.306 3.795 4.120 -0.032 0.000 0.249 162 V C 2.433 178.598 176.094 0.118 0.000 1.057 162 V CA 1.906 64.317 62.300 0.186 0.000 1.032 162 V CB -0.566 31.320 31.823 0.105 0.000 0.645 162 V HN 0.385 nan 8.190 nan 0.000 0.447 163 L N -0.269 121.006 121.223 0.086 0.000 2.083 163 L HA -0.168 4.152 4.340 -0.032 0.000 0.209 163 L C 2.673 179.642 176.870 0.164 0.000 1.083 163 L CA 1.472 56.397 54.840 0.142 0.000 0.752 163 L CB -0.738 41.455 42.059 0.224 0.000 0.899 163 L HN 0.381 nan 8.230 nan 0.000 0.433 164 A N 0.201 123.088 122.820 0.111 0.000 1.855 164 A HA -0.139 4.161 4.320 -0.032 0.000 0.215 164 A C 2.228 179.812 177.584 0.000 0.000 1.191 164 A CA 1.251 53.345 52.037 0.095 0.000 0.613 164 A CB -0.689 18.329 19.000 0.029 0.000 0.829 164 A HN 0.311 nan 8.150 nan 0.000 0.442 165 L N -0.629 120.506 121.223 -0.146 0.000 2.012 165 L HA -0.243 4.077 4.340 -0.032 0.000 0.210 165 L C 2.708 179.308 176.870 -0.450 0.000 1.073 165 L CA 1.989 56.571 54.840 -0.430 0.000 0.748 165 L CB -0.601 41.054 42.059 -0.674 0.000 0.891 165 L HN 0.627 nan 8.230 nan 0.000 0.431 166 E N -0.606 119.556 120.200 -0.064 0.000 2.097 166 E HA -0.316 4.015 4.350 -0.032 0.000 0.196 166 E C 2.228 178.904 176.600 0.127 0.000 1.000 166 E CA 1.402 57.861 56.400 0.098 0.000 0.804 166 E CB -0.127 29.662 29.700 0.149 0.000 0.740 166 E HN 0.525 nan 8.360 nan 0.000 0.454 167 H N 0.515 119.615 119.070 0.050 0.000 2.326 167 H HA -0.089 4.447 4.556 -0.032 0.000 0.301 167 H C 2.307 177.751 175.328 0.192 0.000 1.081 167 H CA 1.574 57.684 56.048 0.102 0.000 1.334 167 H CB -0.012 29.765 29.762 0.025 0.000 1.385 167 H HN 0.228 nan 8.280 nan 0.000 0.504 168 L N -0.329 121.000 121.223 0.178 0.000 2.046 168 L HA -0.191 4.129 4.340 -0.032 0.000 0.208 168 L C 2.547 179.553 176.870 0.227 0.000 1.077 168 L CA 1.254 56.214 54.840 0.199 0.000 0.747 168 L CB -0.636 41.550 42.059 0.212 0.000 0.896 168 L HN 0.419 nan 8.230 nan 0.000 0.432 169 H N -0.199 118.930 119.070 0.099 0.000 2.421 169 H HA -0.144 4.393 4.556 -0.032 0.000 0.298 169 H C 2.152 177.514 175.328 0.056 0.000 1.087 169 H CA 0.665 56.759 56.048 0.078 0.000 1.330 169 H CB 0.146 29.973 29.762 0.109 0.000 1.388 169 H HN 0.275 nan 8.280 nan 0.000 0.526 170 K N 0.643 121.141 120.400 0.164 0.000 2.152 170 K HA -0.113 4.187 4.320 -0.032 0.000 0.206 170 K C 1.499 178.079 176.600 -0.034 0.000 1.048 170 K CA 0.807 57.123 56.287 0.050 0.000 0.933 170 K CB 0.087 32.592 32.500 0.009 0.000 0.721 170 K HN 0.300 nan 8.250 nan 0.000 0.447 171 L N 0.067 121.268 121.223 -0.037 0.000 2.629 171 L HA 0.090 4.410 4.340 -0.032 0.000 0.230 171 L C 0.707 177.593 176.870 0.027 0.000 1.151 171 L CA 0.111 54.914 54.840 -0.061 0.000 0.924 171 L CB 0.004 42.016 42.059 -0.080 0.000 1.137 171 L HN 0.452 nan 8.230 nan 0.000 0.457 172 G N 1.223 110.056 108.800 0.055 0.000 2.168 172 G HA2 -0.310 3.631 3.960 -0.032 0.000 0.257 172 G HA3 -0.310 3.631 3.960 -0.032 0.000 0.257 172 G C 0.207 175.152 174.900 0.075 0.000 0.997 172 G CA 0.101 45.231 45.100 0.050 0.000 0.708 172 G HN 0.367 nan 8.290 nan 0.000 0.520 173 I N 1.399 122.049 120.570 0.134 0.000 2.342 173 I HA 0.310 4.460 4.170 -0.032 0.000 0.291 173 I C 0.361 176.605 176.117 0.211 0.000 1.010 173 I CA -1.001 60.393 61.300 0.156 0.000 1.308 173 I CB 0.938 39.052 38.000 0.191 0.000 1.400 173 I HN -0.109 nan 8.210 nan 0.000 0.488 174 I N 6.916 127.565 120.570 0.131 0.000 2.331 174 I HA 0.035 4.186 4.170 -0.032 0.000 0.292 174 I C 0.645 176.845 176.117 0.138 0.000 0.998 174 I CA -0.225 61.155 61.300 0.132 0.000 1.267 174 I CB 0.575 38.590 38.000 0.026 0.000 1.386 174 I HN 0.622 nan 8.210 nan 0.000 0.476 175 Y N 7.093 127.433 120.300 0.067 0.000 2.200 175 Y HA -0.168 4.363 4.550 -0.031 0.000 0.290 175 Y C 1.876 177.771 175.900 -0.008 0.000 1.137 175 Y CA 1.861 59.972 58.100 0.018 0.000 1.163 175 Y CB 0.186 38.633 38.460 -0.022 0.000 0.988 175 Y HN 0.648 nan 8.280 nan 0.000 0.518 176 R N -1.389 119.164 120.500 0.087 0.000 3.986 176 R HA -0.253 4.068 4.340 -0.032 0.000 0.379 176 R C -0.120 176.190 176.300 0.017 0.000 0.669 176 R CA 1.764 57.869 56.100 0.010 0.000 1.661 176 R CB -1.805 28.457 30.300 -0.064 0.000 2.089 176 R HN 0.400 nan 8.270 nan 0.000 0.432 177 D N 0.691 121.089 120.400 -0.003 0.000 2.670 177 D HA 0.153 4.773 4.640 -0.032 0.000 0.255 177 D C -0.014 176.377 176.300 0.152 0.000 1.286 177 D CA -0.226 53.766 54.000 -0.012 0.000 0.830 177 D CB 0.299 40.992 40.800 -0.179 0.000 1.065 177 D HN 0.056 nan 8.370 nan 0.000 0.486 178 I N 2.095 122.792 120.570 0.213 0.000 2.769 178 I HA -0.055 4.095 4.170 -0.032 0.000 0.285 178 I C 0.704 176.606 176.117 -0.358 0.000 1.173 178 I CA 0.961 62.249 61.300 -0.020 0.000 1.389 178 I CB -0.653 37.336 38.000 -0.018 0.000 1.404 178 I HN -0.169 nan 8.210 nan 0.000 0.544 179 K N 4.638 124.767 120.400 -0.453 0.000 2.556 179 K HA 0.242 4.542 4.320 -0.032 0.000 0.274 179 K C 0.467 176.856 176.600 -0.352 0.000 0.966 179 K CA -0.955 54.779 56.287 -0.921 0.000 0.865 179 K CB 2.028 34.152 32.500 -0.628 0.000 1.444 179 K HN 0.076 nan 8.250 nan 0.000 0.433 180 L N 2.004 123.156 121.223 -0.118 0.000 2.042 180 L HA -0.194 4.127 4.340 -0.032 0.000 0.210 180 L C 1.530 178.446 176.870 0.078 0.000 1.076 180 L CA 2.135 57.043 54.840 0.113 0.000 0.749 180 L CB -0.240 42.016 42.059 0.328 0.000 0.893 180 L HN 0.671 nan 8.230 nan 0.000 0.432 181 E N -0.849 119.358 120.200 0.010 0.000 2.265 181 E HA -0.187 4.143 4.350 -0.032 0.000 0.196 181 E C 1.752 178.296 176.600 -0.094 0.000 0.996 181 E CA 1.026 57.385 56.400 -0.069 0.000 0.832 181 E CB -0.432 29.174 29.700 -0.156 0.000 0.756 181 E HN 0.514 nan 8.360 nan 0.000 0.491 182 N N 0.469 119.107 118.700 -0.103 0.000 2.336 182 N HA 0.002 4.723 4.740 -0.032 0.000 0.189 182 N C -0.404 175.062 175.510 -0.072 0.000 1.113 182 N CA 0.139 53.125 53.050 -0.107 0.000 0.858 182 N CB 0.484 38.930 38.487 -0.068 0.000 0.970 182 N HN 0.104 nan 8.380 nan 0.000 0.471 183 I N 2.043 122.583 120.570 -0.051 0.000 2.406 183 I HA 0.321 4.472 4.170 -0.032 0.000 0.290 183 I C -0.304 175.807 176.117 -0.010 0.000 0.999 183 I CA -0.668 60.610 61.300 -0.037 0.000 1.124 183 I CB 1.944 39.905 38.000 -0.066 0.000 1.289 183 I HN -0.158 nan 8.210 nan 0.000 0.441 184 L N 6.057 127.286 121.223 0.009 0.000 2.331 184 L HA 0.622 4.943 4.340 -0.032 0.000 0.268 184 L C -0.586 176.305 176.870 0.035 0.000 1.015 184 L CA -0.977 53.891 54.840 0.045 0.000 0.807 184 L CB 1.665 43.763 42.059 0.066 0.000 1.293 184 L HN 0.377 nan 8.230 nan 0.000 0.451 185 L N 0.621 121.878 121.223 0.056 0.000 2.334 185 L HA 0.358 4.679 4.340 -0.032 0.000 0.276 185 L C -0.589 176.290 176.870 0.015 0.000 1.014 185 L CA -0.956 53.885 54.840 0.002 0.000 0.815 185 L CB 1.784 43.784 42.059 -0.099 0.000 1.268 185 L HN 0.633 nan 8.230 nan 0.000 0.428 186 D N 0.011 120.423 120.400 0.019 0.000 2.414 186 D HA 0.029 4.649 4.640 -0.032 0.000 0.251 186 D C 1.104 177.387 176.300 -0.028 0.000 1.252 186 D CA -0.274 53.734 54.000 0.013 0.000 0.999 186 D CB 0.538 41.370 40.800 0.053 0.000 1.093 186 D HN 0.505 nan 8.370 nan 0.000 0.515 187 S N -0.849 114.837 115.700 -0.024 0.000 2.442 187 S HA -0.193 4.258 4.470 -0.032 0.000 0.236 187 S C 1.010 175.583 174.600 -0.045 0.000 1.007 187 S CA 0.882 59.062 58.200 -0.033 0.000 0.965 187 S CB -0.920 62.269 63.200 -0.019 0.000 0.773 187 S HN 0.568 nan 8.310 nan 0.000 0.504 188 N N 0.991 119.680 118.700 -0.019 0.000 2.398 188 N HA 0.332 5.053 4.740 -0.032 0.000 0.188 188 N C 1.026 176.423 175.510 -0.188 0.000 1.122 188 N CA 0.311 53.347 53.050 -0.023 0.000 0.866 188 N CB 0.152 38.714 38.487 0.124 0.000 0.970 188 N HN 0.601 nan 8.380 nan 0.000 0.462 189 G N 0.451 109.101 108.800 -0.250 0.000 2.141 189 G HA2 -0.236 3.705 3.960 -0.032 0.000 0.242 189 G HA3 -0.236 3.705 3.960 -0.032 0.000 0.242 189 G C -0.322 174.359 174.900 -0.366 0.000 0.982 189 G CA -0.301 44.534 45.100 -0.443 0.000 0.662 189 G HN 0.411 nan 8.290 nan 0.000 0.527 190 H N -0.410 118.654 119.070 -0.011 0.000 2.482 190 H HA 0.460 4.998 4.556 -0.030 0.000 0.344 190 H C 0.670 176.063 175.328 0.109 0.000 1.151 190 H CA -0.363 55.740 56.048 0.093 0.000 1.300 190 H CB 1.665 31.518 29.762 0.151 0.000 1.494 190 H HN 0.048 nan 8.280 nan 0.000 0.542 191 V N 3.085 123.162 119.914 0.273 0.000 2.599 191 V HA -0.039 4.062 4.120 -0.032 0.000 0.300 191 V C 0.247 176.478 176.094 0.229 0.000 1.034 191 V CA 0.218 62.612 62.300 0.157 0.000 1.115 191 V CB 0.655 32.514 31.823 0.059 0.000 0.934 191 V HN 0.394 nan 8.190 nan 0.000 0.485 192 V N 6.674 126.667 119.914 0.132 0.000 2.443 192 V HA 0.376 4.476 4.120 -0.032 0.000 0.293 192 V C -0.093 176.059 176.094 0.097 0.000 1.021 192 V CA -0.615 61.769 62.300 0.139 0.000 0.848 192 V CB 1.566 33.468 31.823 0.131 0.000 0.998 192 V HN 0.614 nan 8.190 nan 0.000 0.424 193 L N 4.106 125.388 121.223 0.100 0.000 2.410 193 L HA 0.225 4.546 4.340 -0.032 0.000 0.273 193 L C 1.637 178.610 176.870 0.171 0.000 1.152 193 L CA 0.065 54.957 54.840 0.087 0.000 0.855 193 L CB 1.393 43.446 42.059 -0.011 0.000 1.129 193 L HN 0.884 nan 8.230 nan 0.000 0.463 194 T N -2.700 111.914 114.554 0.100 0.000 3.169 194 T HA 0.126 4.457 4.350 -0.032 0.000 0.250 194 T C 0.329 175.046 174.700 0.028 0.000 1.111 194 T CA -0.153 61.939 62.100 -0.013 0.000 1.010 194 T CB -0.005 68.574 68.868 -0.481 0.000 0.984 194 T HN 0.492 nan 8.240 nan 0.000 0.537 195 D N 0.468 120.950 120.400 0.138 0.000 2.636 195 D HA 0.518 5.139 4.640 -0.032 0.000 0.275 195 D C -0.833 175.582 176.300 0.192 0.000 1.130 195 D CA -0.724 53.229 54.000 -0.079 0.000 1.031 195 D CB 1.909 42.497 40.800 -0.354 0.000 1.451 195 D HN 0.296 nan 8.370 nan 0.000 0.505 196 F N -2.157 117.842 119.950 0.081 0.000 2.617 196 F HA 0.458 4.965 4.527 -0.033 0.000 0.357 196 F C 0.609 176.444 175.800 0.059 0.000 1.315 196 F CA -0.289 57.805 58.000 0.157 0.000 1.055 196 F CB 0.265 39.349 39.000 0.139 0.000 1.308 196 F HN 0.572 nan 8.300 nan 0.000 0.506 197 G N 1.085 109.817 108.800 -0.113 0.000 2.163 197 G HA2 -0.212 3.728 3.960 -0.032 0.000 0.213 197 G HA3 -0.212 3.728 3.960 -0.032 0.000 0.213 197 G C -0.131 174.716 174.900 -0.089 0.000 0.991 197 G CA -0.200 44.864 45.100 -0.061 0.000 0.653 197 G HN 0.428 nan 8.290 nan 0.000 0.518 198 L N 1.579 122.660 121.223 -0.236 0.000 2.490 198 L HA 0.406 4.727 4.340 -0.032 0.000 0.274 198 L C 1.076 177.845 176.870 -0.169 0.000 1.201 198 L CA 0.314 55.030 54.840 -0.207 0.000 0.869 198 L CB 1.292 43.142 42.059 -0.349 0.000 1.123 198 L HN 0.231 nan 8.230 nan 0.000 0.484 199 S N 3.798 119.435 115.700 -0.105 0.000 2.411 199 S HA 0.305 4.756 4.470 -0.032 0.000 0.294 199 S C -0.331 174.190 174.600 -0.131 0.000 1.115 199 S CA -0.739 57.409 58.200 -0.086 0.000 1.071 199 S CB 0.104 63.281 63.200 -0.038 0.000 0.967 199 S HN 0.447 nan 8.310 nan 0.000 0.488 200 K N 3.367 123.653 120.400 -0.190 0.000 2.182 200 K HA 0.333 4.634 4.320 -0.032 0.000 0.262 200 K C -0.425 175.973 176.600 -0.337 0.000 0.957 200 K CA -0.583 55.471 56.287 -0.390 0.000 0.842 200 K CB 1.593 33.639 32.500 -0.756 0.000 1.099 200 K HN 0.591 nan 8.250 nan 0.000 0.438 201 E N 3.722 123.740 120.200 -0.304 0.000 2.134 201 E HA 0.193 4.524 4.350 -0.032 0.000 0.278 201 E C -0.999 175.443 176.600 -0.263 0.000 0.959 201 E CA -0.574 55.727 56.400 -0.164 0.000 0.783 201 E CB 0.580 30.243 29.700 -0.061 0.000 1.095 201 E HN 0.274 nan 8.360 nan 0.000 0.399 202 F N 2.552 122.442 119.950 -0.099 0.000 2.375 202 F HA 0.149 4.656 4.527 -0.033 0.000 0.313 202 F C 0.836 176.591 175.800 -0.077 0.000 1.176 202 F CA -0.698 57.243 58.000 -0.097 0.000 1.142 202 F CB 0.525 39.450 39.000 -0.125 0.000 1.275 202 F HN 0.260 nan 8.300 nan 0.000 0.544 203 V N 0.511 120.504 119.914 0.133 0.000 3.319 203 V HA 0.405 4.506 4.120 -0.032 0.000 0.303 203 V C 1.068 177.199 176.094 0.061 0.000 1.094 203 V CA -0.327 62.011 62.300 0.065 0.000 1.106 203 V CB 0.165 32.015 31.823 0.046 0.000 1.099 203 V HN 0.969 nan 8.190 nan 0.000 0.476 204 A N 0.263 123.106 122.820 0.038 0.000 1.917 204 A HA -0.204 4.097 4.320 -0.032 0.000 0.219 204 A C 1.737 179.327 177.584 0.011 0.000 1.182 204 A CA 2.175 54.227 52.037 0.026 0.000 0.633 204 A CB -0.982 18.033 19.000 0.025 0.000 0.819 204 A HN 1.011 nan 8.150 nan 0.000 0.448 205 D N -0.638 119.770 120.400 0.012 0.000 2.350 205 D HA -0.044 4.576 4.640 -0.032 0.000 0.216 205 D C 1.068 177.344 176.300 -0.039 0.000 0.968 205 D CA 0.942 54.938 54.000 -0.007 0.000 0.894 205 D CB -0.026 40.775 40.800 0.002 0.000 0.909 205 D HN 0.713 nan 8.370 nan 0.000 0.520 206 E N -1.281 118.896 120.200 -0.040 0.000 2.714 206 E HA 0.077 4.408 4.350 -0.032 0.000 0.219 206 E C 1.178 177.652 176.600 -0.211 0.000 0.979 206 E CA -0.037 56.283 56.400 -0.134 0.000 1.092 206 E CB 0.639 30.277 29.700 -0.103 0.000 1.049 206 E HN -0.040 nan 8.360 nan 0.000 0.487 207 T N 2.351 116.832 114.554 -0.121 0.000 2.620 207 T HA -0.263 4.068 4.350 -0.032 0.000 0.267 207 T C 1.753 176.146 174.700 -0.511 0.000 1.044 207 T CA 1.973 63.964 62.100 -0.183 0.000 1.161 207 T CB -0.257 68.555 68.868 -0.094 0.000 0.862 207 T HN 0.417 nan 8.240 nan 0.000 0.438 208 E N 1.783 121.721 120.200 -0.437 0.000 2.401 208 E HA -0.184 4.146 4.350 -0.032 0.000 0.199 208 E C 1.971 178.268 176.600 -0.504 0.000 1.023 208 E CA 0.823 56.938 56.400 -0.476 0.000 0.859 208 E CB -0.424 29.180 29.700 -0.160 0.000 0.780 208 E HN 0.469 nan 8.360 nan 0.000 0.523 209 R N 0.465 120.572 120.500 -0.656 0.000 2.159 209 R HA -0.033 4.287 4.340 -0.032 0.000 0.237 209 R C 2.198 178.156 176.300 -0.571 0.000 1.131 209 R CA 1.271 56.878 56.100 -0.821 0.000 0.982 209 R CB -0.263 29.032 30.300 -1.674 0.000 0.868 209 R HN 0.297 nan 8.270 nan 0.000 0.453 210 A N -0.067 122.498 122.820 -0.425 0.000 2.169 210 A HA -0.013 4.287 4.320 -0.032 0.000 0.212 210 A C 0.292 177.938 177.584 0.104 0.000 1.153 210 A CA 0.256 52.274 52.037 -0.031 0.000 0.756 210 A CB 0.055 19.097 19.000 0.071 0.000 0.813 210 A HN 0.255 nan 8.150 nan 0.000 0.471 211 Y N 0.500 120.795 120.300 -0.008 0.000 2.454 211 Y HA 0.149 4.679 4.550 -0.033 0.000 0.345 211 Y C 0.350 176.247 175.900 -0.004 0.000 0.970 211 Y CA -1.376 56.735 58.100 0.019 0.000 1.204 211 Y CB 0.854 39.332 38.460 0.030 0.000 1.122 211 Y HN 0.179 nan 8.280 nan 0.000 0.514 212 D N 2.528 123.018 120.400 0.150 0.000 2.123 212 D HA -0.199 4.421 4.640 -0.032 0.000 0.196 212 D C 1.171 177.341 176.300 -0.217 0.000 0.992 212 D CA 1.748 55.694 54.000 -0.090 0.000 0.833 212 D CB -0.056 40.621 40.800 -0.206 0.000 0.954 212 D HN 0.523 nan 8.370 nan 0.000 0.455 213 F N 0.129 120.107 119.950 0.048 0.000 2.773 213 F HA 0.072 4.580 4.527 -0.031 0.000 0.304 213 F C 1.930 177.747 175.800 0.030 0.000 1.129 213 F CA -0.172 57.844 58.000 0.027 0.000 1.378 213 F CB -0.105 38.899 39.000 0.006 0.000 1.095 213 F HN -0.013 nan 8.300 nan 0.000 0.565 214 C N -0.337 119.044 119.300 0.135 0.000 2.495 214 C HA 0.279 4.720 4.460 -0.032 0.000 0.275 214 C C 1.991 176.987 174.990 0.009 0.000 1.392 214 C CA 0.345 59.407 59.018 0.074 0.000 1.766 214 C CB -1.393 26.389 27.740 0.069 0.000 1.933 214 C HN 0.486 nan 8.230 nan 0.000 0.519 215 G N -0.390 108.392 108.800 -0.031 0.000 2.583 215 G HA2 0.438 4.379 3.960 -0.032 0.000 0.280 215 G HA3 0.438 4.379 3.960 -0.032 0.000 0.280 215 G C -0.281 174.595 174.900 -0.041 0.000 1.376 215 G CA 0.063 45.131 45.100 -0.053 0.000 1.043 215 G HN 0.190 nan 8.290 nan 0.000 0.538 216 T N -0.778 113.764 114.554 -0.019 0.000 2.926 216 T HA 0.175 4.506 4.350 -0.032 0.000 0.307 216 T C 1.357 176.053 174.700 -0.008 0.000 1.059 216 T CA 0.325 62.436 62.100 0.019 0.000 1.122 216 T CB 0.145 69.063 68.868 0.084 0.000 0.972 216 T HN 0.645 nan 8.240 nan 0.000 0.545 217 I N 1.788 122.357 120.570 -0.001 0.000 3.976 217 I HA 0.314 4.465 4.170 -0.032 0.000 0.337 217 I C 1.652 177.793 176.117 0.039 0.000 1.359 217 I CA -0.149 61.135 61.300 -0.026 0.000 1.098 217 I CB -0.116 37.880 38.000 -0.006 0.000 1.027 217 I HN 0.770 nan 8.210 nan 0.000 0.394 218 E N 1.046 121.269 120.200 0.038 0.000 2.333 218 E HA -0.218 4.112 4.350 -0.032 0.000 0.198 218 E C 0.784 177.345 176.600 -0.064 0.000 1.007 218 E CA 1.273 57.652 56.400 -0.034 0.000 0.845 218 E CB -0.556 29.050 29.700 -0.157 0.000 0.766 218 E HN 0.715 nan 8.360 nan 0.000 0.507 219 Y N 0.581 120.984 120.300 0.172 0.000 2.458 219 Y HA 0.305 4.834 4.550 -0.035 0.000 0.256 219 Y C 0.951 177.033 175.900 0.305 0.000 1.159 219 Y CA -0.340 57.915 58.100 0.257 0.000 1.261 219 Y CB 0.252 38.814 38.460 0.171 0.000 1.119 219 Y HN -0.080 nan 8.280 nan 0.000 0.524 220 M N 0.732 120.473 119.600 0.236 0.000 2.211 220 M HA 0.396 4.856 4.480 -0.032 0.000 0.356 220 M C 0.489 176.608 176.300 -0.303 0.000 1.216 220 M CA -0.454 54.855 55.300 0.014 0.000 1.134 220 M CB 0.820 33.378 32.600 -0.070 0.000 1.564 220 M HN 0.156 nan 8.290 nan 0.000 0.463 221 A N 4.461 126.903 122.820 -0.631 0.000 2.366 221 A HA 0.348 4.649 4.320 -0.032 0.000 0.249 221 A C -1.841 175.222 177.584 -0.868 0.000 1.084 221 A CA -1.316 49.883 52.037 -1.397 0.000 0.794 221 A CB -0.320 18.212 19.000 -0.781 0.000 1.034 221 A HN 0.614 nan 8.150 nan 0.000 0.491 222 P HA -0.164 nan 4.420 nan 0.000 0.215 222 P C 0.442 177.557 177.300 -0.307 0.000 1.153 222 P CA 1.592 64.383 63.100 -0.515 0.000 0.853 222 P CB -0.030 31.411 31.700 -0.432 0.000 0.788 223 D N -0.141 120.087 120.400 -0.288 0.000 2.268 223 D HA -0.226 4.394 4.640 -0.032 0.000 0.189 223 D C 1.946 178.175 176.300 -0.118 0.000 1.010 223 D CA 1.434 55.337 54.000 -0.163 0.000 0.862 223 D CB -1.170 39.551 40.800 -0.131 0.000 0.943 223 D HN 0.254 nan 8.370 nan 0.000 0.451 224 I N 0.520 121.017 120.570 -0.122 0.000 2.277 224 I HA -0.150 4.000 4.170 -0.032 0.000 0.243 224 I C 2.482 178.619 176.117 0.032 0.000 1.094 224 I CA 0.619 61.908 61.300 -0.017 0.000 1.393 224 I CB -0.159 37.842 38.000 0.000 0.000 1.078 224 I HN -0.035 nan 8.210 nan 0.000 0.417 225 V N -0.754 119.144 119.914 -0.026 0.000 2.970 225 V HA -0.117 3.984 4.120 -0.032 0.000 0.260 225 V C 2.311 178.376 176.094 -0.048 0.000 1.100 225 V CA 1.370 63.685 62.300 0.026 0.000 1.122 225 V CB -0.980 30.833 31.823 -0.018 0.000 0.721 225 V HN 0.449 nan 8.190 nan 0.000 0.483 226 R N 1.244 121.697 120.500 -0.079 0.000 2.280 226 R HA 0.252 4.573 4.340 -0.032 0.000 0.195 226 R C 1.610 177.862 176.300 -0.081 0.000 0.935 226 R CA 0.876 56.927 56.100 -0.083 0.000 1.033 226 R CB -0.064 30.184 30.300 -0.087 0.000 0.964 226 R HN 0.742 nan 8.270 nan 0.000 0.489 227 G N -0.272 108.480 108.800 -0.079 0.000 2.147 227 G HA2 -0.231 3.710 3.960 -0.032 0.000 0.244 227 G HA3 -0.231 3.710 3.960 -0.032 0.000 0.244 227 G C 0.429 175.293 174.900 -0.060 0.000 1.005 227 G CA 0.176 45.228 45.100 -0.081 0.000 0.713 227 G HN 0.529 nan 8.290 nan 0.000 0.515 228 G N -0.148 108.619 108.800 -0.054 0.000 3.159 228 G HA2 0.379 4.320 3.960 -0.032 0.000 0.232 228 G HA3 0.379 4.320 3.960 -0.032 0.000 0.232 228 G C 0.583 175.460 174.900 -0.038 0.000 1.116 228 G CA 0.793 45.865 45.100 -0.047 0.000 0.767 228 G HN 0.749 nan 8.290 nan 0.000 0.547 234 K N 0.257 120.581 120.400 -0.125 0.000 2.209 234 K HA 0.086 4.386 4.320 -0.032 0.000 0.204 234 K C 2.669 179.222 176.600 -0.078 0.000 1.048 234 K CA 1.517 57.640 56.287 -0.275 0.000 0.940 234 K CB 0.002 32.236 32.500 -0.444 0.000 0.729 234 K HN 0.631 nan 8.250 nan 0.000 0.451 235 A N 1.301 124.178 122.820 0.095 0.000 2.024 235 A HA -0.152 4.149 4.320 -0.032 0.000 0.220 235 A C 2.319 180.035 177.584 0.219 0.000 1.164 235 A CA 1.796 53.981 52.037 0.245 0.000 0.643 235 A CB -0.833 18.285 19.000 0.196 0.000 0.806 235 A HN 0.248 nan 8.150 nan 0.000 0.451 236 V N -2.401 117.577 119.914 0.106 0.000 2.626 236 V HA -0.153 3.947 4.120 -0.032 0.000 0.252 236 V C 1.634 177.824 176.094 0.161 0.000 1.067 236 V CA 2.322 64.697 62.300 0.125 0.000 1.081 236 V CB -0.672 31.178 31.823 0.045 0.000 0.686 236 V HN 0.365 nan 8.190 nan 0.000 0.468 237 D N -0.001 120.409 120.400 0.016 0.000 2.123 237 D HA -0.085 4.535 4.640 -0.032 0.000 0.200 237 D C 1.830 178.106 176.300 -0.041 0.000 0.976 237 D CA 1.736 55.684 54.000 -0.085 0.000 0.831 237 D CB -0.303 40.325 40.800 -0.287 0.000 0.974 237 D HN 0.724 nan 8.370 nan 0.000 0.469 238 W N 0.551 122.006 121.300 0.258 0.000 2.418 238 W HA -0.075 4.563 4.660 -0.036 0.000 0.292 238 W C 2.394 179.051 176.519 0.229 0.000 1.213 238 W CA -0.276 57.197 57.345 0.212 0.000 1.283 238 W CB -0.460 29.114 29.460 0.191 0.000 1.119 238 W HN 0.048 nan 8.180 nan 0.000 0.542 239 W N 1.517 123.005 121.300 0.314 0.000 2.317 239 W HA -0.256 4.389 4.660 -0.025 0.000 0.318 239 W C 1.931 178.589 176.519 0.233 0.000 1.227 239 W CA 2.383 59.870 57.345 0.236 0.000 1.269 239 W CB -0.986 28.576 29.460 0.171 0.000 1.155 239 W HN -0.223 nan 8.180 nan 0.000 0.484 240 S N 1.231 117.220 115.700 0.482 0.000 2.387 240 S HA -0.245 4.206 4.470 -0.032 0.000 0.230 240 S C 1.698 176.455 174.600 0.262 0.000 1.035 240 S CA 1.651 60.086 58.200 0.393 0.000 1.014 240 S CB -0.796 62.580 63.200 0.293 0.000 0.836 240 S HN 0.270 nan 8.310 nan 0.000 0.466 241 L N 1.951 123.306 121.223 0.221 0.000 2.093 241 L HA 0.071 4.392 4.340 -0.032 0.000 0.208 241 L C 2.257 179.219 176.870 0.154 0.000 1.085 241 L CA 1.881 56.842 54.840 0.203 0.000 0.755 241 L CB -1.367 40.871 42.059 0.300 0.000 0.904 241 L HN 0.292 nan 8.230 nan 0.000 0.435 242 G N -1.061 107.790 108.800 0.085 0.000 2.440 242 G HA2 -0.215 3.726 3.960 -0.032 0.000 0.218 242 G HA3 -0.215 3.726 3.960 -0.032 0.000 0.218 242 G C 1.511 176.381 174.900 -0.051 0.000 1.154 242 G CA 1.161 46.240 45.100 -0.035 0.000 0.767 242 G HN 0.335 nan 8.290 nan 0.000 0.552 243 V N 0.592 120.462 119.914 -0.074 0.000 2.358 243 V HA -0.091 4.010 4.120 -0.032 0.000 0.246 243 V C 2.647 178.823 176.094 0.137 0.000 1.047 243 V CA 1.532 63.809 62.300 -0.038 0.000 1.035 243 V CB -0.394 31.433 31.823 0.007 0.000 0.658 243 V HN 0.353 nan 8.190 nan 0.000 0.452 244 L N -0.216 121.171 121.223 0.274 0.000 2.017 244 L HA -0.179 4.142 4.340 -0.032 0.000 0.208 244 L C 2.369 179.363 176.870 0.208 0.000 1.073 244 L CA 2.300 57.323 54.840 0.306 0.000 0.745 244 L CB -0.558 41.647 42.059 0.244 0.000 0.894 244 L HN 0.326 nan 8.230 nan 0.000 0.432 245 M N -2.007 117.688 119.600 0.157 0.000 2.082 245 M HA -0.309 4.151 4.480 -0.032 0.000 0.258 245 M C 2.308 178.679 176.300 0.118 0.000 1.069 245 M CA 2.233 57.601 55.300 0.114 0.000 1.102 245 M CB -0.462 32.159 32.600 0.035 0.000 1.336 245 M HN 0.419 nan 8.290 nan 0.000 0.404 246 Y N 0.892 121.180 120.300 -0.020 0.000 2.128 246 Y HA -0.308 4.237 4.550 -0.008 0.000 0.284 246 Y C 2.269 178.162 175.900 -0.012 0.000 1.154 246 Y CA 2.544 60.619 58.100 -0.042 0.000 1.149 246 Y CB -0.478 37.907 38.460 -0.124 0.000 0.976 246 Y HN 0.437 nan 8.280 nan 0.000 0.505 247 E N -0.067 120.312 120.200 0.300 0.000 2.058 247 E HA -0.230 4.101 4.350 -0.032 0.000 0.194 247 E C 2.153 178.858 176.600 0.175 0.000 0.997 247 E CA 1.747 58.281 56.400 0.223 0.000 0.801 247 E CB -0.358 29.477 29.700 0.225 0.000 0.746 247 E HN 0.579 nan 8.360 nan 0.000 0.450 248 L N 0.372 121.720 121.223 0.209 0.000 2.083 248 L HA -0.194 4.127 4.340 -0.032 0.000 0.209 248 L C 2.454 179.478 176.870 0.257 0.000 1.083 248 L CA 0.811 55.834 54.840 0.305 0.000 0.752 248 L CB -0.288 41.943 42.059 0.287 0.000 0.899 248 L HN 0.251 nan 8.230 nan 0.000 0.433 249 L N -0.892 120.396 121.223 0.108 0.000 2.341 249 L HA -0.064 4.257 4.340 -0.032 0.000 0.214 249 L C 2.405 179.236 176.870 -0.065 0.000 1.115 249 L CA 1.359 56.217 54.840 0.029 0.000 0.820 249 L CB -0.340 41.690 42.059 -0.049 0.000 0.944 249 L HN 0.434 nan 8.230 nan 0.000 0.452 250 T N -5.911 108.572 114.554 -0.117 0.000 2.955 250 T HA 0.259 4.590 4.350 -0.032 0.000 0.251 250 T C 1.502 176.161 174.700 -0.069 0.000 1.002 250 T CA 0.574 62.581 62.100 -0.155 0.000 0.970 250 T CB 0.956 69.631 68.868 -0.322 0.000 1.091 250 T HN 0.289 nan 8.240 nan 0.000 0.495 251 G N 1.536 110.326 108.800 -0.015 0.000 2.179 251 G HA2 0.024 3.964 3.960 -0.032 0.000 0.260 251 G HA3 0.024 3.964 3.960 -0.032 0.000 0.260 251 G C 0.213 175.129 174.900 0.028 0.000 0.977 251 G CA -0.073 45.025 45.100 -0.004 0.000 0.641 251 G HN 1.342 nan 8.290 nan 0.000 0.533 252 A N -0.177 122.676 122.820 0.056 0.000 2.342 252 A HA 0.845 5.145 4.320 -0.032 0.000 0.323 252 A C 0.326 178.010 177.584 0.166 0.000 1.125 252 A CA 0.713 52.808 52.037 0.097 0.000 0.785 252 A CB 1.502 20.564 19.000 0.104 0.000 1.221 252 A HN 1.373 nan 8.150 nan 0.000 0.463 253 S N 2.543 118.281 115.700 0.063 0.000 2.549 253 S HA 0.323 4.774 4.470 -0.032 0.000 0.279 253 S C -1.040 173.418 174.600 -0.238 0.000 1.321 253 S CA -1.177 56.990 58.200 -0.055 0.000 1.054 253 S CB 0.537 63.680 63.200 -0.095 0.000 0.899 253 S HN 0.551 nan 8.310 nan 0.000 0.497 254 P HA -0.052 nan 4.420 nan 0.000 0.218 254 P C 0.313 177.009 177.300 -1.007 0.000 1.149 254 P CA 1.319 63.612 63.100 -1.345 0.000 0.817 254 P CB -0.026 30.545 31.700 -1.882 0.000 0.785 255 F N -0.087 119.704 119.950 -0.266 0.000 2.647 255 F HA 0.192 4.704 4.527 -0.026 0.000 0.300 255 F C 1.271 177.016 175.800 -0.092 0.000 1.106 255 F CA -0.206 57.706 58.000 -0.146 0.000 1.313 255 F CB -0.479 38.480 39.000 -0.068 0.000 1.007 255 F HN -0.143 nan 8.300 nan 0.000 0.536 256 T N -2.190 112.358 114.554 -0.010 0.000 2.942 256 T HA 0.776 5.107 4.350 -0.032 0.000 0.289 256 T C -0.654 174.038 174.700 -0.013 0.000 1.044 256 T CA -0.837 61.268 62.100 0.008 0.000 1.023 256 T CB 2.281 71.153 68.868 0.006 0.000 1.123 256 T HN -0.244 nan 8.240 nan 0.000 0.512 257 V N 2.191 122.107 119.914 0.005 0.000 2.448 257 V HA 0.342 4.443 4.120 -0.032 0.000 0.295 257 V C 0.268 176.367 176.094 0.008 0.000 1.025 257 V CA -0.959 61.342 62.300 0.002 0.000 0.859 257 V CB 1.497 33.323 31.823 0.005 0.000 0.988 257 V HN 1.086 nan 8.190 nan 0.000 0.431 258 D N 3.734 124.138 120.400 0.006 0.000 2.488 258 D HA 0.149 4.769 4.640 -0.032 0.000 0.238 258 D C 1.119 177.425 176.300 0.009 0.000 1.138 258 D CA 1.453 55.459 54.000 0.010 0.000 0.873 258 D CB 1.248 42.051 40.800 0.006 0.000 1.183 258 D HN 1.027 nan 8.370 nan 0.000 0.458 259 G N 2.894 111.701 108.800 0.012 0.000 2.143 259 G HA2 -0.257 3.684 3.960 -0.032 0.000 0.248 259 G HA3 -0.257 3.684 3.960 -0.032 0.000 0.248 259 G C 0.160 175.067 174.900 0.012 0.000 0.991 259 G CA 0.954 46.060 45.100 0.011 0.000 0.689 259 G HN 0.822 nan 8.290 nan 0.000 0.522 260 E N -2.935 117.274 120.200 0.014 0.000 2.408 260 E HA 0.740 5.071 4.350 -0.032 0.000 0.266 260 E C 1.318 177.929 176.600 0.017 0.000 1.025 260 E CA 0.145 56.553 56.400 0.014 0.000 0.881 260 E CB -0.209 29.498 29.700 0.012 0.000 1.660 260 E HN 0.601 nan 8.360 nan 0.000 0.458 261 K N 0.758 121.168 120.400 0.017 0.000 1.971 261 K HA -0.155 4.146 4.320 -0.032 0.000 0.221 261 K C 0.836 177.450 176.600 0.022 0.000 1.050 261 K CA 2.123 58.421 56.287 0.018 0.000 0.967 261 K CB -1.635 30.875 32.500 0.016 0.000 0.733 261 K HN 0.703 nan 8.250 nan 0.000 0.445 262 N N 0.643 119.358 118.700 0.024 0.000 2.708 262 N HA -0.136 4.584 4.740 -0.032 0.000 0.255 262 N C -0.038 175.491 175.510 0.031 0.000 1.046 262 N CA 0.890 53.958 53.050 0.030 0.000 0.715 262 N CB -1.983 36.523 38.487 0.031 0.000 0.895 262 N HN 0.969 nan 8.380 nan 0.000 0.545 263 S N -0.896 114.820 115.700 0.028 0.000 2.596 263 S HA 0.113 4.563 4.470 -0.032 0.000 0.260 263 S C 1.413 176.035 174.600 0.036 0.000 1.336 263 S CA -0.312 57.905 58.200 0.029 0.000 0.993 263 S CB 1.412 64.626 63.200 0.023 0.000 0.923 263 S HN 0.350 nan 8.310 nan 0.000 0.567 264 Q N 0.695 120.521 119.800 0.044 0.000 2.135 264 Q HA -0.140 4.181 4.340 -0.032 0.000 0.204 264 Q C 2.559 178.583 176.000 0.041 0.000 0.981 264 Q CA 1.581 57.420 55.803 0.059 0.000 0.856 264 Q CB -0.653 28.137 28.738 0.086 0.000 0.902 264 Q HN 0.920 nan 8.270 nan 0.000 0.425 265 A N 1.308 124.142 122.820 0.025 0.000 1.902 265 A HA -0.232 4.069 4.320 -0.032 0.000 0.217 265 A C 1.835 179.426 177.584 0.012 0.000 1.181 265 A CA 1.548 53.592 52.037 0.011 0.000 0.623 265 A CB -0.373 18.630 19.000 0.004 0.000 0.818 265 A HN 0.338 nan 8.150 nan 0.000 0.443 266 E N -0.265 119.947 120.200 0.020 0.000 2.047 266 E HA -0.126 4.204 4.350 -0.032 0.000 0.191 266 E C 1.919 178.539 176.600 0.032 0.000 0.987 266 E CA 1.268 57.682 56.400 0.024 0.000 0.799 266 E CB -0.298 29.417 29.700 0.026 0.000 0.752 266 E HN 0.692 nan 8.360 nan 0.000 0.449 267 I N 1.377 121.970 120.570 0.038 0.000 2.179 267 I HA -0.294 3.857 4.170 -0.032 0.000 0.242 267 I C 2.690 178.809 176.117 0.003 0.000 1.088 267 I CA 1.401 62.729 61.300 0.047 0.000 1.357 267 I CB -0.502 37.530 38.000 0.054 0.000 1.051 267 I HN 0.134 nan 8.210 nan 0.000 0.409 268 S N 1.033 116.730 115.700 -0.005 0.000 2.382 268 S HA -0.253 4.198 4.470 -0.032 0.000 0.228 268 S C 2.078 176.641 174.600 -0.061 0.000 1.027 268 S CA 1.246 59.421 58.200 -0.042 0.000 0.991 268 S CB -0.542 62.649 63.200 -0.014 0.000 0.823 268 S HN 0.381 nan 8.310 nan 0.000 0.469 269 R N 1.517 122.001 120.500 -0.027 0.000 2.081 269 R HA 0.042 4.362 4.340 -0.032 0.000 0.235 269 R C 2.552 178.844 176.300 -0.012 0.000 1.131 269 R CA 1.367 57.456 56.100 -0.019 0.000 0.960 269 R CB -0.214 30.086 30.300 0.000 0.000 0.856 269 R HN 0.456 nan 8.270 nan 0.000 0.436 270 R N -0.072 120.435 120.500 0.012 0.000 2.075 270 R HA -0.015 4.305 4.340 -0.032 0.000 0.232 270 R C 2.356 178.621 176.300 -0.059 0.000 1.126 270 R CA 1.693 57.842 56.100 0.081 0.000 0.963 270 R CB -0.427 30.007 30.300 0.224 0.000 0.858 270 R HN 0.251 nan 8.270 nan 0.000 0.435 271 I N 0.919 121.284 120.570 -0.343 0.000 2.194 271 I HA -0.319 3.832 4.170 -0.032 0.000 0.246 271 I C 2.076 178.009 176.117 -0.307 0.000 1.093 271 I CA 1.499 62.397 61.300 -0.671 0.000 1.355 271 I CB -0.188 37.487 38.000 -0.541 0.000 1.046 271 I HN 0.161 nan 8.210 nan 0.000 0.413 272 L N -0.385 120.734 121.223 -0.174 0.000 2.270 272 L HA -0.066 4.255 4.340 -0.032 0.000 0.210 272 L C 2.124 178.977 176.870 -0.028 0.000 1.104 272 L CA 0.839 55.616 54.840 -0.105 0.000 0.804 272 L CB -0.199 41.807 42.059 -0.087 0.000 0.937 272 L HN 0.121 nan 8.230 nan 0.000 0.450 273 K N -1.412 118.989 120.400 0.002 0.000 2.425 273 K HA 0.309 4.609 4.320 -0.032 0.000 0.201 273 K C 0.219 176.865 176.600 0.077 0.000 1.128 273 K CA 0.205 56.513 56.287 0.036 0.000 1.000 273 K CB 1.304 33.818 32.500 0.024 0.000 0.961 273 K HN 0.013 nan 8.250 nan 0.000 0.555 274 S N 1.112 116.886 115.700 0.122 0.000 2.599 274 S HA 0.407 4.858 4.470 -0.032 0.000 0.294 274 S C -0.614 174.141 174.600 0.257 0.000 1.094 274 S CA -0.828 57.469 58.200 0.162 0.000 0.931 274 S CB 2.500 65.786 63.200 0.144 0.000 1.093 274 S HN -0.040 nan 8.310 nan 0.000 0.488 275 E N 2.585 122.890 120.200 0.176 0.000 2.242 275 E HA 0.423 4.753 4.350 -0.032 0.000 0.275 275 E C -2.343 174.236 176.600 -0.035 0.000 1.002 275 E CA -2.214 54.277 56.400 0.152 0.000 0.841 275 E CB 0.494 30.289 29.700 0.160 0.000 1.109 275 E HN 0.334 nan 8.360 nan 0.000 0.394 276 P HA 0.229 nan 4.420 nan 0.000 0.274 276 P C -2.511 174.467 177.300 -0.535 0.000 1.231 276 P CA -1.420 61.305 63.100 -0.626 0.000 0.790 276 P CB -0.169 30.810 31.700 -1.203 0.000 0.951 277 P HA 0.198 nan 4.420 nan 0.000 0.281 277 P C -1.173 176.004 177.300 -0.205 0.000 1.252 277 P CA -0.027 62.972 63.100 -0.168 0.000 0.778 277 P CB 0.268 31.925 31.700 -0.071 0.000 0.895 278 Y N 3.376 123.719 120.300 0.073 0.000 2.330 278 Y HA 0.343 4.869 4.550 -0.040 0.000 0.336 278 Y C -1.385 174.502 175.900 -0.022 0.000 1.036 278 Y CA -2.262 55.863 58.100 0.042 0.000 1.125 278 Y CB 0.134 38.606 38.460 0.020 0.000 1.194 278 Y HN 0.319 nan 8.280 nan 0.000 0.469 279 P HA 0.013 nan 4.420 nan 0.000 0.266 279 P C 0.274 177.591 177.300 0.027 0.000 1.195 279 P CA 0.001 63.102 63.100 0.002 0.000 0.768 279 P CB 0.781 32.444 31.700 -0.062 0.000 0.838 280 Q N 1.089 120.899 119.800 0.017 0.000 2.224 280 Q HA -0.193 4.128 4.340 -0.032 0.000 0.203 280 Q C 1.482 177.485 176.000 0.004 0.000 0.970 280 Q CA 1.371 57.184 55.803 0.016 0.000 0.865 280 Q CB 0.085 28.829 28.738 0.011 0.000 0.922 280 Q HN 0.624 nan 8.270 nan 0.000 0.445 281 E N 0.150 120.347 120.200 -0.005 0.000 2.204 281 E HA -0.111 4.220 4.350 -0.032 0.000 0.194 281 E C 0.856 177.450 176.600 -0.009 0.000 0.989 281 E CA 0.172 56.566 56.400 -0.010 0.000 0.824 281 E CB -0.230 29.459 29.700 -0.019 0.000 0.756 281 E HN 0.250 nan 8.360 nan 0.000 0.477 282 M N 2.862 122.454 119.600 -0.013 0.000 2.239 282 M HA 0.024 4.485 4.480 -0.032 0.000 0.348 282 M C -0.010 176.285 176.300 -0.008 0.000 1.239 282 M CA -0.193 55.098 55.300 -0.016 0.000 1.114 282 M CB 0.668 33.252 32.600 -0.028 0.000 1.641 282 M HN 0.100 nan 8.290 nan 0.000 0.453 283 S N 4.330 120.037 115.700 0.011 0.000 2.573 283 S HA 0.224 4.675 4.470 -0.032 0.000 0.277 283 S C 1.124 175.721 174.600 -0.006 0.000 1.346 283 S CA -0.218 57.994 58.200 0.021 0.000 1.034 283 S CB 1.001 64.242 63.200 0.069 0.000 0.879 283 S HN 0.870 nan 8.310 nan 0.000 0.528 284 A N 2.570 125.388 122.820 -0.004 0.000 1.948 284 A HA -0.065 4.235 4.320 -0.032 0.000 0.220 284 A C 2.148 179.728 177.584 -0.006 0.000 1.177 284 A CA 1.649 53.673 52.037 -0.022 0.000 0.636 284 A CB -0.963 18.031 19.000 -0.010 0.000 0.815 284 A HN 0.868 nan 8.150 nan 0.000 0.449 285 L N -1.240 120.019 121.223 0.059 0.000 2.072 285 L HA -0.134 4.187 4.340 -0.032 0.000 0.205 285 L C 3.119 180.027 176.870 0.064 0.000 1.079 285 L CA 0.946 55.881 54.840 0.158 0.000 0.752 285 L CB -0.487 41.724 42.059 0.254 0.000 0.906 285 L HN 0.442 nan 8.230 nan 0.000 0.436 286 A N 0.213 123.012 122.820 -0.036 0.000 1.902 286 A HA -0.264 4.037 4.320 -0.032 0.000 0.217 286 A C 2.358 179.732 177.584 -0.350 0.000 1.181 286 A CA 2.026 53.806 52.037 -0.427 0.000 0.623 286 A CB -0.454 18.371 19.000 -0.291 0.000 0.818 286 A HN 0.351 nan 8.150 nan 0.000 0.443 287 K N -0.179 120.076 120.400 -0.243 0.000 2.057 287 K HA -0.250 4.050 4.320 -0.032 0.000 0.207 287 K C 1.751 178.120 176.600 -0.385 0.000 1.049 287 K CA 1.996 58.051 56.287 -0.386 0.000 0.931 287 K CB -0.333 31.922 32.500 -0.408 0.000 0.714 287 K HN 0.465 nan 8.250 nan 0.000 0.440 288 D N 0.048 120.322 120.400 -0.210 0.000 2.123 288 D HA -0.200 4.420 4.640 -0.032 0.000 0.196 288 D C 1.961 178.194 176.300 -0.111 0.000 0.992 288 D CA 1.098 55.041 54.000 -0.094 0.000 0.833 288 D CB -0.004 40.841 40.800 0.074 0.000 0.954 288 D HN 0.220 nan 8.370 nan 0.000 0.455 289 L N 0.347 121.399 121.223 -0.285 0.000 2.046 289 L HA -0.027 4.294 4.340 -0.032 0.000 0.208 289 L C 2.003 178.708 176.870 -0.276 0.000 1.077 289 L CA 1.521 56.054 54.840 -0.511 0.000 0.747 289 L CB -0.570 40.952 42.059 -0.896 0.000 0.896 289 L HN 0.226 nan 8.230 nan 0.000 0.432 290 I N -0.745 119.680 120.570 -0.242 0.000 2.179 290 I HA -0.324 3.826 4.170 -0.032 0.000 0.242 290 I C 2.559 178.656 176.117 -0.033 0.000 1.088 290 I CA 1.352 62.599 61.300 -0.088 0.000 1.357 290 I CB -0.421 37.622 38.000 0.073 0.000 1.051 290 I HN 0.376 nan 8.210 nan 0.000 0.409 291 Q N 0.421 120.175 119.800 -0.076 0.000 2.112 291 Q HA -0.243 4.077 4.340 -0.032 0.000 0.206 291 Q C 2.372 178.384 176.000 0.020 0.000 0.987 291 Q CA 1.678 57.477 55.803 -0.008 0.000 0.858 291 Q CB -0.151 28.527 28.738 -0.100 0.000 0.905 291 Q HN 0.472 nan 8.270 nan 0.000 0.420 292 R N -0.069 120.427 120.500 -0.008 0.000 2.119 292 R HA -0.010 4.310 4.340 -0.032 0.000 0.222 292 R C 2.158 178.487 176.300 0.048 0.000 1.088 292 R CA 0.681 56.798 56.100 0.028 0.000 0.984 292 R CB -0.054 30.263 30.300 0.027 0.000 0.884 292 R HN 0.208 nan 8.270 nan 0.000 0.447 293 L N 0.429 121.662 121.223 0.017 0.000 2.217 293 L HA -0.072 4.249 4.340 -0.032 0.000 0.211 293 L C 1.457 178.352 176.870 0.042 0.000 1.107 293 L CA 0.865 55.743 54.840 0.063 0.000 0.783 293 L CB -0.047 42.037 42.059 0.042 0.000 0.919 293 L HN 0.184 nan 8.230 nan 0.000 0.442 294 L N -0.324 120.864 121.223 -0.059 0.000 2.728 294 L HA 0.140 4.461 4.340 -0.032 0.000 0.235 294 L C 0.257 177.249 176.870 0.202 0.000 1.197 294 L CA -0.481 54.230 54.840 -0.215 0.000 0.992 294 L CB -0.051 41.805 42.059 -0.337 0.000 1.263 294 L HN 0.200 nan 8.230 nan 0.000 0.484 295 M N 0.831 120.581 119.600 0.249 0.000 2.356 295 M HA -0.015 4.446 4.480 -0.032 0.000 0.348 295 M C 1.273 177.800 176.300 0.378 0.000 1.595 295 M CA 0.747 56.206 55.300 0.265 0.000 1.095 295 M CB 0.644 33.354 32.600 0.184 0.000 1.963 295 M HN 0.171 nan 8.290 nan 0.000 0.459 296 K N 0.977 121.576 120.400 0.331 0.000 2.097 296 K HA -0.115 4.185 4.320 -0.032 0.000 0.205 296 K C 0.351 177.022 176.600 0.118 0.000 1.050 296 K CA 0.849 57.282 56.287 0.244 0.000 0.938 296 K CB 0.045 32.640 32.500 0.159 0.000 0.718 296 K HN 0.562 nan 8.250 nan 0.000 0.442 297 D N 1.287 121.757 120.400 0.117 0.000 2.338 297 D HA 0.019 4.639 4.640 -0.032 0.000 0.255 297 D C -1.734 174.627 176.300 0.102 0.000 1.237 297 D CA -2.378 51.670 54.000 0.080 0.000 0.883 297 D CB 1.318 42.159 40.800 0.068 0.000 1.087 297 D HN -0.072 nan 8.370 nan 0.000 0.485 298 P HA -0.111 nan 4.420 nan 0.000 0.226 298 P C 0.697 178.059 177.300 0.103 0.000 1.153 298 P CA 0.833 64.001 63.100 0.112 0.000 0.777 298 P CB 0.301 32.048 31.700 0.079 0.000 0.794 299 K N 0.330 120.775 120.400 0.074 0.000 2.288 299 K HA -0.040 4.261 4.320 -0.032 0.000 0.201 299 K C 1.466 178.105 176.600 0.064 0.000 1.048 299 K CA 0.991 57.315 56.287 0.061 0.000 0.956 299 K CB -0.078 32.448 32.500 0.044 0.000 0.746 299 K HN 0.243 nan 8.250 nan 0.000 0.461 300 K N 0.634 121.080 120.400 0.076 0.000 2.373 300 K HA 0.098 4.399 4.320 -0.032 0.000 0.202 300 K C 0.230 176.881 176.600 0.085 0.000 1.025 300 K CA -0.255 56.075 56.287 0.071 0.000 1.115 300 K CB 0.713 33.254 32.500 0.067 0.000 0.858 300 K HN -0.034 nan 8.250 nan 0.000 0.525 301 R N 1.713 122.280 120.500 0.112 0.000 2.390 301 R HA 0.146 4.466 4.340 -0.032 0.000 0.291 301 R C -0.421 175.923 176.300 0.074 0.000 1.070 301 R CA -0.567 55.617 56.100 0.140 0.000 1.014 301 R CB 0.422 30.859 30.300 0.229 0.000 1.007 301 R HN -0.038 nan 8.270 nan 0.000 0.466 302 L N 4.331 125.576 121.223 0.037 0.000 2.490 302 L HA 0.147 4.468 4.340 -0.032 0.000 0.274 302 L C 1.165 177.886 176.870 -0.247 0.000 1.201 302 L CA 2.244 57.043 54.840 -0.069 0.000 0.869 302 L CB 0.998 43.024 42.059 -0.056 0.000 1.123 302 L HN 0.985 nan 8.230 nan 0.000 0.484 303 G N 2.107 110.656 108.800 -0.419 0.000 2.254 303 G HA2 -0.273 3.667 3.960 -0.032 0.000 0.225 303 G HA3 -0.273 3.667 3.960 -0.032 0.000 0.225 303 G C 0.764 175.483 174.900 -0.302 0.000 1.003 303 G CA 0.146 44.726 45.100 -0.867 0.000 0.622 303 G HN 0.750 nan 8.290 nan 0.000 0.507 304 C N 2.434 121.695 119.300 -0.065 0.000 2.855 304 C HA 0.625 5.065 4.460 -0.032 0.000 0.279 304 C C 1.999 177.009 174.990 0.034 0.000 1.270 304 C CA -0.157 58.904 59.018 0.073 0.000 1.702 304 C CB -0.859 26.962 27.740 0.135 0.000 1.949 304 C HN 0.873 nan 8.230 nan 0.000 0.618 305 G N 1.842 110.635 108.800 -0.010 0.000 2.588 305 G HA2 0.360 4.300 3.960 -0.032 0.000 0.278 305 G HA3 0.360 4.300 3.960 -0.032 0.000 0.278 305 G C -1.162 173.737 174.900 -0.002 0.000 1.307 305 G CA -0.390 44.707 45.100 -0.006 0.000 1.016 305 G HN 0.091 nan 8.290 nan 0.000 0.503 306 P HA -0.130 nan 4.420 nan 0.000 0.218 306 P C 1.239 178.537 177.300 -0.004 0.000 1.154 306 P CA 1.361 64.461 63.100 -0.000 0.000 0.872 306 P CB 0.111 31.810 31.700 -0.003 0.000 0.790 307 R N -1.738 118.751 120.500 -0.019 0.000 2.613 307 R HA 0.180 4.501 4.340 -0.032 0.000 0.361 307 R C -0.147 176.122 176.300 -0.052 0.000 1.072 307 R CA -0.206 55.877 56.100 -0.028 0.000 1.089 307 R CB 0.184 30.462 30.300 -0.038 0.000 1.343 307 R HN 0.083 nan 8.270 nan 0.000 0.571 308 D N -0.028 120.339 120.400 -0.056 0.000 4.058 308 D HA -0.236 4.384 4.640 -0.032 0.000 0.169 308 D C 0.867 177.068 176.300 -0.165 0.000 1.056 308 D CA 1.277 55.261 54.000 -0.027 0.000 1.053 308 D CB -1.004 39.831 40.800 0.059 0.000 0.596 308 D HN 0.176 nan 8.370 nan 0.000 0.663 309 A N 0.484 123.228 122.820 -0.128 0.000 2.125 309 A HA -0.158 4.143 4.320 -0.032 0.000 0.219 309 A C 1.544 178.935 177.584 -0.322 0.000 1.156 309 A CA 2.240 54.096 52.037 -0.300 0.000 0.671 309 A CB -0.275 18.672 19.000 -0.088 0.000 0.794 309 A HN 0.431 nan 8.150 nan 0.000 0.459 310 D N -0.474 119.790 120.400 -0.227 0.000 2.219 310 D HA -0.128 4.493 4.640 -0.032 0.000 0.205 310 D C 1.765 177.948 176.300 -0.194 0.000 0.970 310 D CA 1.005 54.864 54.000 -0.235 0.000 0.851 310 D CB -0.151 40.559 40.800 -0.151 0.000 0.943 310 D HN 0.683 nan 8.370 nan 0.000 0.488 311 E N 0.208 120.310 120.200 -0.163 0.000 2.150 311 E HA -0.114 4.217 4.350 -0.032 0.000 0.193 311 E C 2.208 178.771 176.600 -0.061 0.000 0.985 311 E CA 0.376 56.717 56.400 -0.099 0.000 0.814 311 E CB 0.117 29.762 29.700 -0.092 0.000 0.752 311 E HN 0.271 nan 8.360 nan 0.000 0.466 312 I N 0.775 121.242 120.570 -0.172 0.000 2.202 312 I HA -0.252 3.899 4.170 -0.032 0.000 0.242 312 I C 2.309 178.420 176.117 -0.010 0.000 1.091 312 I CA 1.095 62.352 61.300 -0.072 0.000 1.368 312 I CB -0.112 37.731 38.000 -0.261 0.000 1.058 312 I HN -0.058 nan 8.210 nan 0.000 0.410 313 K N 0.651 120.828 120.400 -0.372 0.000 2.209 313 K HA -0.152 4.148 4.320 -0.032 0.000 0.204 313 K C 1.568 178.144 176.600 -0.039 0.000 1.048 313 K CA 1.196 57.076 56.287 -0.678 0.000 0.940 313 K CB -0.077 31.611 32.500 -1.353 0.000 0.729 313 K HN 0.381 nan 8.250 nan 0.000 0.451 314 E N -0.189 120.020 120.200 0.016 0.000 2.479 314 E HA -0.027 4.304 4.350 -0.032 0.000 0.193 314 E C 0.128 176.855 176.600 0.212 0.000 1.049 314 E CA -0.179 56.288 56.400 0.112 0.000 0.870 314 E CB 0.175 29.887 29.700 0.020 0.000 0.944 314 E HN 0.226 nan 8.360 nan 0.000 0.492 315 H N 1.217 120.434 119.070 0.245 0.000 2.848 315 H HA 0.007 4.543 4.556 -0.033 0.000 0.341 315 H C 1.098 176.588 175.328 0.271 0.000 1.060 315 H CA 0.440 56.636 56.048 0.246 0.000 1.444 315 H CB 0.852 30.776 29.762 0.270 0.000 1.446 315 H HN 0.150 nan 8.280 nan 0.000 0.583 316 L N 5.038 126.232 121.223 -0.048 0.000 2.353 316 L HA -0.188 4.132 4.340 -0.032 0.000 0.220 316 L C 2.187 179.168 176.870 0.185 0.000 1.133 316 L CA 0.449 55.328 54.840 0.066 0.000 0.798 316 L CB -0.517 41.513 42.059 -0.048 0.000 0.922 316 L HN 0.521 nan 8.230 nan 0.000 0.445 317 F N 0.854 120.954 119.950 0.250 0.000 2.154 317 F HA -0.236 4.260 4.527 -0.050 0.000 0.301 317 F C 1.574 177.238 175.800 -0.228 0.000 1.087 317 F CA 1.441 59.398 58.000 -0.071 0.000 1.274 317 F CB -0.215 38.573 39.000 -0.354 0.000 1.009 317 F HN -0.040 nan 8.300 nan 0.000 0.485 318 F N 1.155 121.188 119.950 0.139 0.000 2.663 318 F HA 0.112 4.623 4.527 -0.027 0.000 0.299 318 F C 2.135 177.928 175.800 -0.012 0.000 1.143 318 F CA 0.102 58.101 58.000 -0.001 0.000 1.387 318 F CB -1.188 38.012 39.000 0.333 0.000 1.019 318 F HN 0.175 nan 8.300 nan 0.000 0.523 319 Q N 0.620 120.479 119.800 0.097 0.000 2.291 319 Q HA -0.186 4.135 4.340 -0.032 0.000 0.206 319 Q C 1.247 177.260 176.000 0.022 0.000 0.976 319 Q CA 1.465 57.320 55.803 0.086 0.000 0.875 319 Q CB -0.418 28.346 28.738 0.045 0.000 0.927 319 Q HN 0.382 nan 8.270 nan 0.000 0.450 320 K N 0.090 120.462 120.400 -0.047 0.000 2.426 320 K HA 0.155 4.456 4.320 -0.032 0.000 0.193 320 K C 0.034 176.560 176.600 -0.124 0.000 1.028 320 K CA -0.160 56.085 56.287 -0.070 0.000 1.047 320 K CB 0.467 32.922 32.500 -0.076 0.000 0.821 320 K HN 0.196 nan 8.250 nan 0.000 0.513 321 I N 2.335 122.793 120.570 -0.186 0.000 2.416 321 I HA -0.001 4.149 4.170 -0.032 0.000 0.288 321 I C 0.183 176.088 176.117 -0.353 0.000 1.051 321 I CA -0.281 60.779 61.300 -0.400 0.000 1.375 321 I CB 0.493 38.009 38.000 -0.808 0.000 1.407 321 I HN 0.108 nan 8.210 nan 0.000 0.516 322 N N 5.852 124.395 118.700 -0.262 0.000 2.420 322 N HA 0.049 4.770 4.740 -0.032 0.000 0.249 322 N C 0.486 175.900 175.510 -0.159 0.000 1.033 322 N CA -0.289 52.685 53.050 -0.126 0.000 0.944 322 N CB 0.759 39.218 38.487 -0.046 0.000 1.113 322 N HN 0.472 nan 8.380 nan 0.000 0.502 323 W N 2.425 123.714 121.300 -0.018 0.000 2.388 323 W HA -0.040 4.602 4.660 -0.030 0.000 0.294 323 W C 1.719 178.236 176.519 -0.005 0.000 1.212 323 W CA 0.191 57.519 57.345 -0.029 0.000 1.271 323 W CB 0.169 29.603 29.460 -0.044 0.000 1.126 323 W HN 0.516 nan 8.180 nan 0.000 0.535 324 D N 0.284 120.804 120.400 0.200 0.000 2.097 324 D HA -0.174 4.447 4.640 -0.032 0.000 0.195 324 D C 1.491 177.834 176.300 0.071 0.000 0.989 324 D CA 1.656 55.729 54.000 0.120 0.000 0.827 324 D CB -0.624 40.228 40.800 0.086 0.000 0.966 324 D HN 0.120 nan 8.370 nan 0.000 0.456 325 D N 0.290 120.711 120.400 0.035 0.000 2.117 325 D HA -0.119 4.501 4.640 -0.032 0.000 0.197 325 D C 2.163 178.464 176.300 0.000 0.000 0.987 325 D CA 0.252 54.254 54.000 0.003 0.000 0.829 325 D CB -0.373 40.414 40.800 -0.021 0.000 0.961 325 D HN 0.122 nan 8.370 nan 0.000 0.460 326 L N 0.913 122.126 121.223 -0.015 0.000 2.017 326 L HA -0.087 4.233 4.340 -0.032 0.000 0.208 326 L C 2.135 179.096 176.870 0.152 0.000 1.073 326 L CA 1.727 56.563 54.840 -0.006 0.000 0.745 326 L CB -0.719 41.249 42.059 -0.152 0.000 0.894 326 L HN -0.009 nan 8.230 nan 0.000 0.432 327 A N -0.754 122.172 122.820 0.177 0.000 1.972 327 A HA -0.044 4.257 4.320 -0.032 0.000 0.219 327 A C 2.231 179.841 177.584 0.043 0.000 1.169 327 A CA 1.532 53.692 52.037 0.205 0.000 0.635 327 A CB -0.960 18.140 19.000 0.166 0.000 0.810 327 A HN 0.525 nan 8.150 nan 0.000 0.446 328 A N -2.012 120.817 122.820 0.014 0.000 2.251 328 A HA 0.359 4.660 4.320 -0.032 0.000 0.209 328 A C 1.057 178.594 177.584 -0.078 0.000 1.187 328 A CA 0.827 52.839 52.037 -0.042 0.000 0.823 328 A CB -0.380 18.608 19.000 -0.020 0.000 0.846 328 A HN 0.464 nan 8.150 nan 0.000 0.486 329 K N -1.837 118.516 120.400 -0.079 0.000 3.230 329 K HA -0.184 4.117 4.320 -0.032 0.000 0.285 329 K C 0.457 176.995 176.600 -0.103 0.000 1.196 329 K CA 1.288 57.474 56.287 -0.170 0.000 0.838 329 K CB -1.298 31.035 32.500 -0.278 0.000 1.262 329 K HN 0.530 nan 8.250 nan 0.000 0.492 330 K N 0.149 120.521 120.400 -0.046 0.000 2.458 330 K HA 0.103 4.404 4.320 -0.032 0.000 0.194 330 K C -0.165 176.436 176.600 0.000 0.000 1.024 330 K CA 0.114 56.390 56.287 -0.018 0.000 1.108 330 K CB 0.769 33.261 32.500 -0.015 0.000 0.846 330 K HN -0.041 nan 8.250 nan 0.000 0.518 331 V N 3.073 122.993 119.914 0.011 0.000 2.394 331 V HA 0.211 4.311 4.120 -0.032 0.000 0.282 331 V C -2.275 173.887 176.094 0.113 0.000 1.031 331 V CA -2.297 60.020 62.300 0.027 0.000 0.881 331 V CB 1.159 32.968 31.823 -0.023 0.000 0.982 331 V HN 0.045 nan 8.190 nan 0.000 0.451 332 P HA 0.254 nan 4.420 nan 0.000 0.268 332 P C -0.299 176.997 177.300 -0.007 0.000 1.205 332 P CA 0.035 63.172 63.100 0.062 0.000 0.771 332 P CB 0.547 32.267 31.700 0.032 0.000 0.858 333 A N 5.437 128.166 122.820 -0.152 0.000 2.386 333 A HA 0.310 4.611 4.320 -0.032 0.000 0.248 333 A C -1.085 176.379 177.584 -0.199 0.000 1.082 333 A CA -0.890 50.920 52.037 -0.378 0.000 0.789 333 A CB -0.960 17.608 19.000 -0.720 0.000 1.025 333 A HN 0.430 nan 8.150 nan 0.000 0.490 334 P HA -0.101 nan 4.420 nan 0.000 0.217 334 P C 0.009 177.433 177.300 0.207 0.000 1.158 334 P CA 1.923 65.018 63.100 -0.009 0.000 0.887 334 P CB -0.097 31.575 31.700 -0.048 0.000 0.792 335 F N -5.362 114.563 119.950 -0.042 0.000 2.693 335 F HA 0.656 5.170 4.527 -0.021 0.000 0.309 335 F C -1.051 174.718 175.800 -0.051 0.000 1.129 335 F CA -1.782 56.205 58.000 -0.021 0.000 0.948 335 F CB 1.103 40.116 39.000 0.021 0.000 1.315 335 F HN -0.572 nan 8.300 nan 0.000 0.447 336 K N 3.379 123.746 120.400 -0.056 0.000 2.248 336 K HA 0.518 4.818 4.320 -0.032 0.000 0.281 336 K C -2.600 173.974 176.600 -0.044 0.000 1.054 336 K CA -1.820 54.376 56.287 -0.152 0.000 0.903 336 K CB 0.966 33.449 32.500 -0.028 0.000 1.077 336 K HN 0.345 nan 8.250 nan 0.000 0.474 337 P HA 0.029 nan 4.420 nan 0.000 0.272 337 P C -0.886 176.498 177.300 0.141 0.000 1.230 337 P CA -0.528 62.611 63.100 0.065 0.000 0.788 337 P CB 0.628 32.312 31.700 -0.025 0.000 0.949 338 V N 3.634 123.677 119.914 0.215 0.000 2.383 338 V HA 0.192 4.292 4.120 -0.032 0.000 0.275 338 V C 0.455 176.632 176.094 0.138 0.000 1.036 338 V CA -0.375 62.014 62.300 0.148 0.000 0.889 338 V CB 0.473 32.379 31.823 0.138 0.000 0.985 338 V HN 0.336 nan 8.190 nan 0.000 0.459 339 I N 4.839 125.466 120.570 0.096 0.000 2.396 339 I HA 0.397 4.547 4.170 -0.032 0.000 0.289 339 I C 1.498 177.662 176.117 0.079 0.000 1.056 339 I CA 0.402 61.752 61.300 0.083 0.000 1.365 339 I CB 1.043 39.078 38.000 0.057 0.000 1.407 339 I HN 0.737 nan 8.210 nan 0.000 0.509 340 R N 3.785 124.333 120.500 0.081 0.000 2.140 340 R HA 0.076 4.397 4.340 -0.032 0.000 0.213 340 R C 1.466 177.812 176.300 0.076 0.000 1.059 340 R CA 1.424 57.568 56.100 0.073 0.000 1.000 340 R CB -1.776 28.564 30.300 0.067 0.000 0.910 340 R HN 0.798 nan 8.270 nan 0.000 0.455 341 D N -1.691 118.766 120.400 0.094 0.000 2.301 341 D HA 0.294 4.915 4.640 -0.032 0.000 0.206 341 D C 1.693 178.072 176.300 0.131 0.000 0.979 341 D CA 2.147 56.220 54.000 0.122 0.000 0.874 341 D CB -0.133 40.775 40.800 0.179 0.000 0.968 341 D HN 0.944 nan 8.370 nan 0.000 0.510 342 E N -0.880 119.392 120.200 0.120 0.000 3.466 342 E HA -0.243 4.088 4.350 -0.032 0.000 0.425 342 E C 1.205 177.889 176.600 0.140 0.000 1.529 342 E CA 1.242 57.707 56.400 0.107 0.000 1.326 342 E CB -1.907 27.838 29.700 0.075 0.000 1.408 342 E HN 1.695 nan 8.360 nan 0.000 0.411 343 L N -0.071 121.214 121.223 0.104 0.000 2.826 343 L HA 0.095 4.416 4.340 -0.032 0.000 0.520 343 L C 0.437 177.350 176.870 0.072 0.000 1.002 343 L CA 2.428 57.316 54.840 0.080 0.000 1.275 343 L CB -2.503 39.600 42.059 0.073 0.000 1.319 343 L HN 1.766 nan 8.230 nan 0.000 0.648 344 D N 4.308 124.733 120.400 0.041 0.000 2.479 344 D HA 0.478 5.099 4.640 -0.032 0.000 0.257 344 D C 0.874 177.188 176.300 0.022 0.000 1.230 344 D CA 0.613 54.631 54.000 0.029 0.000 0.912 344 D CB 0.425 41.235 40.800 0.016 0.000 1.130 344 D HN 1.122 nan 8.370 nan 0.000 0.515 345 V N 0.000 119.932 119.914 0.030 0.000 2.409 345 V HA 0.000 4.101 4.120 -0.032 0.000 0.244 345 V CA 0.000 62.311 62.300 0.019 0.000 1.235 345 V CB 0.000 31.840 31.823 0.028 0.000 1.184 345 V HN 0.000 nan 8.190 nan 0.000 0.556