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 3he3_1_A DATA FIRST_RESID 25 DATA SEQUENCE QESKGFDYLI VGAGFAGSVL AERLASSGQR VLIVDRRPHI GGNAYDCYDD DATA SEQUENCE AGVLIHPYGP HIFHTNSKDV FEYLSRFTEW RPYQHRVLAS VDGQLLPIPI DATA SEQUENCE NLDTVNRLYG LNLTSFQVEE FFASVAEKVE QVRTSEDVVV SKVGRDLYNK DATA SEQUENCE FFRGYTRKQW GLDPSELDAS VTARVPTRTN RDNRYFADTY QAMPLHGYTR DATA SEQUENCE MFQNMLSSPN IKVMLNTDYR EIADFIPFQH MIYTGPVDAF FDFCYGKLPY DATA SEQUENCE RSLEFRHETH DTEQLLPTGT VNYPNDYAYT RVSEFKHITG QRHHQTSVVY DATA SEQUENCE EYPRAEGDPY YPVPRPENAE LYKKYEALAD AAQDVTFVGR LATYRYYNMD DATA SEQUENCE QVVAQALATF RRLQGQ 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 25 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 25 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 26 E N 0.135 120.325 120.200 -0.016 0.000 2.299 26 E HA 0.557 4.907 4.350 -0.000 0.000 0.260 26 E C -1.081 175.508 176.600 -0.019 0.000 0.944 26 E CA -0.567 55.824 56.400 -0.015 0.000 0.815 26 E CB 2.074 31.764 29.700 -0.016 0.000 1.252 26 E HN 0.151 nan 8.360 nan 0.000 0.418 27 S N 0.983 116.674 115.700 -0.015 0.000 2.563 27 S HA -0.018 4.452 4.470 -0.000 0.000 0.294 27 S C 0.948 175.532 174.600 -0.027 0.000 1.279 27 S CA 0.313 58.502 58.200 -0.019 0.000 1.069 27 S CB 0.442 63.636 63.200 -0.010 0.000 0.828 27 S HN 0.488 nan 8.310 nan 0.000 0.497 28 K N 3.292 123.672 120.400 -0.032 0.000 2.103 28 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 28 K C 1.501 178.089 176.600 -0.021 0.000 1.052 28 K CA 0.718 56.986 56.287 -0.032 0.000 0.945 28 K CB -0.555 31.929 32.500 -0.028 0.000 0.722 28 K HN 0.962 nan 8.250 nan 0.000 0.443 29 G N 0.818 109.586 108.800 -0.053 0.000 2.547 29 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 29 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 29 G C -0.258 174.560 174.900 -0.135 0.000 1.209 29 G CA -0.090 44.950 45.100 -0.099 0.000 0.959 29 G HN 0.182 nan 8.290 nan 0.000 0.563 30 F N 1.951 121.972 119.950 0.118 0.000 2.443 30 F HA 0.316 4.843 4.527 -0.000 0.000 0.353 30 F C 1.769 177.637 175.800 0.115 0.000 1.101 30 F CA 0.283 58.358 58.000 0.124 0.000 1.226 30 F CB 0.793 39.876 39.000 0.138 0.000 1.140 30 F HN 0.386 nan 8.300 nan 0.000 0.557 31 D N 1.390 121.944 120.400 0.257 0.000 2.178 31 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 31 D C -0.344 175.889 176.300 -0.111 0.000 0.980 31 D CA 1.830 55.876 54.000 0.076 0.000 0.842 31 D CB 0.019 40.910 40.800 0.152 0.000 0.948 31 D HN 0.369 nan 8.370 nan 0.000 0.472 32 Y N -0.756 119.698 120.300 0.257 0.000 2.470 32 Y HA 0.362 4.912 4.550 -0.000 0.000 0.341 32 Y C -0.611 175.330 175.900 0.069 0.000 1.021 32 Y CA -1.120 57.093 58.100 0.189 0.000 1.025 32 Y CB 1.968 40.500 38.460 0.121 0.000 1.266 32 Y HN -0.275 nan 8.280 nan 0.000 0.448 33 L N 5.099 126.359 121.223 0.062 0.000 2.287 33 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 33 L C -1.340 175.418 176.870 -0.186 0.000 1.022 33 L CA -0.342 54.347 54.840 -0.253 0.000 0.814 33 L CB 0.536 42.119 42.059 -0.793 0.000 1.217 33 L HN 0.531 nan 8.230 nan 0.000 0.420 34 I N 6.107 126.573 120.570 -0.173 0.000 2.355 34 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 34 I C -0.630 175.367 176.117 -0.200 0.000 0.999 34 I CA -0.939 60.269 61.300 -0.153 0.000 1.163 34 I CB 1.736 39.669 38.000 -0.111 0.000 1.316 34 I HN 0.258 nan 8.210 nan 0.000 0.454 35 V N 5.728 125.505 119.914 -0.229 0.000 2.368 35 V HA 0.699 4.819 4.120 -0.000 0.000 0.266 35 V C 0.600 176.530 176.094 -0.275 0.000 1.045 35 V CA -0.230 61.927 62.300 -0.238 0.000 0.899 35 V CB 0.442 32.098 31.823 -0.278 0.000 1.006 35 V HN 1.075 nan 8.190 nan 0.000 0.470 36 G N 4.156 112.820 108.800 -0.226 0.000 3.233 36 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 36 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 36 G C -0.111 174.665 174.900 -0.207 0.000 1.153 36 G CA -0.255 44.705 45.100 -0.233 0.000 0.853 36 G HN 1.399 nan 8.290 nan 0.000 0.582 37 A N 1.597 124.278 122.820 -0.232 0.000 2.545 37 A HA 0.763 5.082 4.320 -0.000 0.000 0.277 37 A C 1.521 178.903 177.584 -0.337 0.000 1.301 37 A CA 1.242 53.133 52.037 -0.244 0.000 0.935 37 A CB -0.153 18.696 19.000 -0.252 0.000 1.093 37 A HN 2.132 nan 8.150 nan 0.000 0.519 38 G N -1.283 107.353 108.800 -0.273 0.000 2.489 38 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 38 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 38 G C 0.627 175.501 174.900 -0.043 0.000 1.427 38 G CA -0.408 44.526 45.100 -0.276 0.000 1.057 38 G HN 0.172 nan 8.290 nan 0.000 0.532 39 F N 0.682 120.741 119.950 0.182 0.000 2.120 39 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 39 F C 3.073 178.952 175.800 0.133 0.000 1.095 39 F CA 1.916 60.084 58.000 0.280 0.000 1.249 39 F CB -0.222 38.921 39.000 0.239 0.000 0.995 39 F HN 0.348 nan 8.300 nan 0.000 0.480 40 A N 0.183 123.153 122.820 0.250 0.000 1.865 40 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 40 A C 2.526 180.141 177.584 0.051 0.000 1.191 40 A CA 1.989 54.103 52.037 0.128 0.000 0.623 40 A CB -1.633 17.412 19.000 0.075 0.000 0.826 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 G N -1.208 107.589 108.800 -0.006 0.000 2.402 41 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 41 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 41 G C 1.812 176.688 174.900 -0.040 0.000 1.162 41 G CA 1.277 46.343 45.100 -0.056 0.000 0.777 41 G HN 0.492 nan 8.290 nan 0.000 0.539 42 S N -0.025 115.676 115.700 0.001 0.000 2.371 42 S HA -0.064 4.405 4.470 -0.000 0.000 0.224 42 S C 2.495 177.088 174.600 -0.013 0.000 1.029 42 S CA 0.938 59.143 58.200 0.009 0.000 0.978 42 S CB -0.161 63.120 63.200 0.135 0.000 0.833 42 S HN 0.165 nan 8.310 nan 0.000 0.466 43 V N 2.069 122.014 119.914 0.052 0.000 2.295 43 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 43 V C 2.204 178.260 176.094 -0.063 0.000 1.049 43 V CA 1.542 63.871 62.300 0.049 0.000 1.024 43 V CB -0.629 31.246 31.823 0.087 0.000 0.648 43 V HN 0.389 nan 8.190 nan 0.000 0.447 44 L N -0.166 121.016 121.223 -0.068 0.000 2.083 44 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 44 L C 2.656 179.427 176.870 -0.165 0.000 1.083 44 L CA 1.565 56.332 54.840 -0.122 0.000 0.752 44 L CB -0.655 41.362 42.059 -0.071 0.000 0.899 44 L HN 0.364 nan 8.230 nan 0.000 0.433 45 A N -0.690 122.058 122.820 -0.120 0.000 1.902 45 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 45 A C 2.315 179.831 177.584 -0.113 0.000 1.181 45 A CA 1.731 53.702 52.037 -0.110 0.000 0.623 45 A CB -0.489 18.459 19.000 -0.086 0.000 0.818 45 A HN 0.413 nan 8.150 nan 0.000 0.443 46 E N 0.123 120.251 120.200 -0.121 0.000 2.051 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 46 E C 2.221 178.744 176.600 -0.129 0.000 0.991 46 E CA 1.043 57.379 56.400 -0.108 0.000 0.799 46 E CB -0.252 29.368 29.700 -0.133 0.000 0.748 46 E HN 0.430 nan 8.360 nan 0.000 0.449 47 R N 0.221 120.556 120.500 -0.275 0.000 2.070 47 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 47 R C 2.513 178.546 176.300 -0.445 0.000 1.138 47 R CA 0.666 56.384 56.100 -0.636 0.000 0.936 47 R CB -1.191 28.223 30.300 -1.477 0.000 0.839 47 R HN 0.229 nan 8.270 nan 0.000 0.429 48 L N 0.898 121.944 121.223 -0.295 0.000 2.043 48 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 48 L C 2.476 179.354 176.870 0.015 0.000 1.075 48 L CA 2.037 56.839 54.840 -0.063 0.000 0.752 48 L CB -1.379 40.535 42.059 -0.243 0.000 0.891 48 L HN 0.210 nan 8.230 nan 0.000 0.432 49 A N -1.004 121.805 122.820 -0.018 0.000 1.898 49 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 49 A C 2.461 180.071 177.584 0.044 0.000 1.181 49 A CA 1.882 53.938 52.037 0.031 0.000 0.620 49 A CB -0.851 18.157 19.000 0.014 0.000 0.819 49 A HN 0.556 nan 8.150 nan 0.000 0.442 50 S N 0.410 116.123 115.700 0.021 0.000 2.442 50 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 50 S C 1.703 176.350 174.600 0.079 0.000 1.007 50 S CA 1.619 59.845 58.200 0.043 0.000 0.965 50 S CB -0.695 62.524 63.200 0.032 0.000 0.773 50 S HN 0.949 nan 8.310 nan 0.000 0.504 51 S N -0.276 115.492 115.700 0.113 0.000 2.597 51 S HA 0.525 4.995 4.470 -0.000 0.000 0.224 51 S C 1.349 176.025 174.600 0.127 0.000 0.955 51 S CA 0.272 58.563 58.200 0.152 0.000 0.933 51 S CB -0.311 63.040 63.200 0.251 0.000 0.788 51 S HN 1.505 nan 8.310 nan 0.000 0.488 52 G N 0.701 109.566 108.800 0.108 0.000 2.144 52 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.218 52 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.218 52 G C -0.228 174.746 174.900 0.123 0.000 0.988 52 G CA -0.284 44.876 45.100 0.100 0.000 0.659 52 G HN 0.512 nan 8.290 nan 0.000 0.522 53 Q N 0.119 120.013 119.800 0.157 0.000 2.259 53 Q HA 0.462 4.802 4.340 -0.000 0.000 0.249 53 Q C 0.607 176.732 176.000 0.209 0.000 0.914 53 Q CA -0.279 55.656 55.803 0.220 0.000 0.904 53 Q CB 0.916 29.856 28.738 0.336 0.000 1.213 53 Q HN 0.476 nan 8.270 nan 0.000 0.428 54 R N 0.773 121.413 120.500 0.234 0.000 2.248 54 R HA 0.377 4.716 4.340 -0.000 0.000 0.328 54 R C -0.631 175.906 176.300 0.394 0.000 1.067 54 R CA -0.225 56.039 56.100 0.272 0.000 0.924 54 R CB 0.662 31.089 30.300 0.211 0.000 1.013 54 R HN 0.243 nan 8.270 nan 0.000 0.454 55 V N 5.356 125.455 119.914 0.307 0.000 2.448 55 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 55 V C -0.787 175.302 176.094 -0.008 0.000 1.025 55 V CA -0.890 61.521 62.300 0.186 0.000 0.859 55 V CB 1.770 33.643 31.823 0.083 0.000 0.988 55 V HN 0.471 nan 8.190 nan 0.000 0.431 56 L N 6.862 127.900 121.223 -0.309 0.000 2.276 56 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 56 L C -0.548 176.121 176.870 -0.336 0.000 1.024 56 L CA 0.131 54.602 54.840 -0.615 0.000 0.826 56 L CB 0.949 42.198 42.059 -1.351 0.000 1.211 56 L HN 0.659 nan 8.230 nan 0.000 0.422 57 I N 5.454 125.884 120.570 -0.233 0.000 2.336 57 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 57 I C -1.133 174.872 176.117 -0.186 0.000 0.991 57 I CA -0.476 60.713 61.300 -0.185 0.000 1.227 57 I CB 1.400 39.316 38.000 -0.139 0.000 1.366 57 I HN 0.417 nan 8.210 nan 0.000 0.466 58 V N 7.298 127.103 119.914 -0.182 0.000 2.656 58 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 58 V C -0.899 175.106 176.094 -0.150 0.000 1.051 58 V CA -0.452 61.753 62.300 -0.157 0.000 0.893 58 V CB 2.001 33.737 31.823 -0.144 0.000 0.999 58 V HN 0.705 nan 8.190 nan 0.000 0.426 59 D N 3.116 123.426 120.400 -0.150 0.000 2.934 59 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 59 D C 0.643 176.848 176.300 -0.158 0.000 1.204 59 D CA -0.578 53.318 54.000 -0.174 0.000 0.873 59 D CB 2.317 42.974 40.800 -0.239 0.000 1.645 59 D HN 0.587 nan 8.370 nan 0.000 0.502 60 R N 2.657 123.073 120.500 -0.140 0.000 2.316 60 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 60 R C 0.113 176.322 176.300 -0.152 0.000 1.029 60 R CA 0.152 56.183 56.100 -0.115 0.000 1.018 60 R CB 0.308 30.561 30.300 -0.078 0.000 0.888 60 R HN 0.184 nan 8.270 nan 0.000 0.471 61 R N 1.096 121.451 120.500 -0.242 0.000 2.528 61 R HA 0.190 4.529 4.340 -0.000 0.000 0.271 61 R C -1.873 174.221 176.300 -0.342 0.000 1.056 61 R CA -1.992 53.903 56.100 -0.342 0.000 1.117 61 R CB 0.774 30.705 30.300 -0.615 0.000 1.085 61 R HN -0.025 nan 8.270 nan 0.000 0.530 62 P HA -0.000 nan 4.420 nan 0.000 0.245 62 P C -1.114 176.086 177.300 -0.167 0.000 1.212 62 P CA 0.762 63.762 63.100 -0.167 0.000 0.774 62 P CB 0.083 31.744 31.700 -0.065 0.000 0.999 63 H N -2.092 116.816 119.070 -0.270 0.000 2.977 63 H HA 0.581 5.136 4.556 -0.000 0.000 0.350 63 H C 0.016 175.154 175.328 -0.315 0.000 1.238 63 H CA -1.541 54.302 56.048 -0.341 0.000 1.124 63 H CB 0.387 29.690 29.762 -0.764 0.000 1.866 63 H HN -0.194 nan 8.280 nan 0.000 0.550 64 I N -2.130 118.408 120.570 -0.055 0.000 3.078 64 I HA 0.686 4.856 4.170 -0.000 0.000 0.318 64 I C 1.014 177.007 176.117 -0.207 0.000 1.016 64 I CA -0.326 60.872 61.300 -0.171 0.000 1.130 64 I CB 1.133 39.046 38.000 -0.146 0.000 1.397 64 I HN 1.082 nan 8.210 nan 0.000 0.570 65 G N 0.946 109.322 108.800 -0.707 0.000 2.213 65 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.236 65 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.236 65 G C 0.903 175.381 174.900 -0.703 0.000 0.991 65 G CA 0.144 44.483 45.100 -1.267 0.000 0.629 65 G HN 2.106 nan 8.290 nan 0.000 0.517 66 G N 0.850 109.418 108.800 -0.387 0.000 2.596 66 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.295 66 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.295 66 G C 0.880 175.624 174.900 -0.261 0.000 1.240 66 G CA 0.952 45.877 45.100 -0.291 0.000 0.985 66 G HN 1.108 nan 8.290 nan 0.000 0.555 67 N N 1.112 119.655 118.700 -0.261 0.000 2.364 67 N HA 0.079 4.819 4.740 -0.000 0.000 0.183 67 N C 2.183 177.432 175.510 -0.436 0.000 1.022 67 N CA 1.699 54.582 53.050 -0.278 0.000 0.883 67 N CB -0.438 38.055 38.487 0.009 0.000 0.965 67 N HN 0.943 nan 8.380 nan 0.000 0.438 68 A N -0.363 122.170 122.820 -0.477 0.000 2.251 68 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 68 A C 0.449 177.754 177.584 -0.464 0.000 1.187 68 A CA -0.420 51.148 52.037 -0.781 0.000 0.823 68 A CB -0.540 18.192 19.000 -0.447 0.000 0.846 68 A HN 0.306 nan 8.150 nan 0.000 0.486 69 Y N 2.418 122.527 120.300 -0.319 0.000 2.805 69 Y HA 0.254 4.804 4.550 -0.000 0.000 0.337 69 Y C -0.058 175.736 175.900 -0.177 0.000 1.252 69 Y CA 0.105 58.075 58.100 -0.218 0.000 1.515 69 Y CB 0.329 38.629 38.460 -0.266 0.000 1.305 69 Y HN 0.537 nan 8.280 nan 0.000 0.600 70 D N 3.869 123.798 120.400 -0.784 0.000 2.552 70 D HA 0.603 5.243 4.640 -0.000 0.000 0.239 70 D C -1.279 174.466 176.300 -0.926 0.000 1.139 70 D CA -0.569 53.042 54.000 -0.648 0.000 0.914 70 D CB 1.123 41.875 40.800 -0.079 0.000 1.461 70 D HN 0.765 nan 8.370 nan 0.000 0.462 71 C N -2.143 116.770 119.300 -0.644 0.000 3.292 71 C HA 0.638 5.098 4.460 -0.000 0.000 0.338 71 C C -1.361 173.409 174.990 -0.367 0.000 1.323 71 C CA -1.219 57.538 59.018 -0.434 0.000 1.232 71 C CB -0.247 27.279 27.740 -0.356 0.000 1.517 71 C HN 0.636 nan 8.230 nan 0.000 0.470 72 Y N 2.362 122.528 120.300 -0.223 0.000 2.335 72 Y HA 0.421 4.970 4.550 -0.000 0.000 0.331 72 Y C 1.182 176.974 175.900 -0.180 0.000 1.094 72 Y CA 0.758 58.745 58.100 -0.190 0.000 1.253 72 Y CB 0.739 39.122 38.460 -0.127 0.000 1.203 72 Y HN 0.865 nan 8.280 nan 0.000 0.508 73 D N 0.326 120.669 120.400 -0.095 0.000 2.440 73 D HA -0.004 4.636 4.640 -0.000 0.000 0.269 73 D C 0.386 176.663 176.300 -0.038 0.000 1.249 73 D CA -0.305 53.631 54.000 -0.107 0.000 1.055 73 D CB 0.452 41.151 40.800 -0.169 0.000 1.104 73 D HN 0.418 nan 8.370 nan 0.000 0.561 74 D N -0.690 119.685 120.400 -0.041 0.000 2.182 74 D HA -0.101 4.538 4.640 -0.000 0.000 0.201 74 D C 1.735 178.041 176.300 0.010 0.000 0.986 74 D CA 1.989 55.982 54.000 -0.011 0.000 0.847 74 D CB -0.496 40.297 40.800 -0.012 0.000 0.942 74 D HN 0.540 nan 8.370 nan 0.000 0.467 75 A N -0.560 122.255 122.820 -0.009 0.000 2.123 75 A HA 0.380 4.700 4.320 -0.000 0.000 0.214 75 A C 1.790 179.415 177.584 0.069 0.000 1.152 75 A CA 1.264 53.314 52.037 0.021 0.000 0.728 75 A CB -0.054 18.923 19.000 -0.038 0.000 0.814 75 A HN 0.280 nan 8.150 nan 0.000 0.464 76 G N -1.798 107.022 108.800 0.034 0.000 2.134 76 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.209 76 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.209 76 G C -0.017 174.909 174.900 0.042 0.000 0.993 76 G CA -0.018 45.165 45.100 0.139 0.000 0.669 76 G HN 0.771 nan 8.290 nan 0.000 0.519 77 V N 1.294 121.078 119.914 -0.216 0.000 2.439 77 V HA 0.620 4.740 4.120 -0.000 0.000 0.282 77 V C 0.745 176.596 176.094 -0.404 0.000 1.039 77 V CA -0.875 61.214 62.300 -0.352 0.000 0.913 77 V CB 1.667 33.258 31.823 -0.386 0.000 0.983 77 V HN 0.430 nan 8.190 nan 0.000 0.460 78 L N 7.704 128.572 121.223 -0.592 0.000 2.433 78 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 78 L C -0.238 176.217 176.870 -0.692 0.000 1.128 78 L CA 0.684 55.002 54.840 -0.870 0.000 0.875 78 L CB -0.099 41.451 42.059 -0.848 0.000 1.171 78 L HN 0.661 nan 8.230 nan 0.000 0.463 79 I N 0.799 120.889 120.570 -0.801 0.000 3.042 79 I HA 0.515 4.685 4.170 -0.000 0.000 0.310 79 I C -1.073 174.393 176.117 -1.085 0.000 1.117 79 I CA -0.872 59.657 61.300 -1.284 0.000 1.003 79 I CB 2.104 39.491 38.000 -1.022 0.000 1.228 79 I HN 0.571 nan 8.210 nan 0.000 0.443 80 H N 3.140 121.391 119.070 -1.365 0.000 2.641 80 H HA 0.308 4.864 4.556 -0.000 0.000 0.295 80 H C -2.075 173.025 175.328 -0.379 0.000 1.070 80 H CA -1.863 53.864 56.048 -0.535 0.000 1.257 80 H CB 1.110 30.856 29.762 -0.026 0.000 1.393 80 H HN 0.440 nan 8.280 nan 0.000 0.464 81 P HA -0.187 nan 4.420 nan 0.000 0.221 81 P C -0.228 176.646 177.300 -0.710 0.000 1.145 81 P CA 1.417 64.175 63.100 -0.571 0.000 0.795 81 P CB 0.126 31.352 31.700 -0.791 0.000 0.775 82 Y N -1.113 118.981 120.300 -0.343 0.000 2.774 82 Y HA 0.523 5.073 4.550 -0.000 0.000 0.305 82 Y C 1.277 176.789 175.900 -0.647 0.000 1.067 82 Y CA -0.322 57.283 58.100 -0.825 0.000 1.304 82 Y CB 0.070 38.360 38.460 -0.283 0.000 1.209 82 Y HN -0.092 nan 8.280 nan 0.000 0.543 83 G N 1.484 110.110 108.800 -0.289 0.000 2.699 83 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 83 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 83 G C -3.128 172.073 174.900 0.501 0.000 1.301 83 G CA -1.497 43.736 45.100 0.221 0.000 0.816 83 G HN 0.012 nan 8.290 nan 0.000 0.595 84 P HA 0.287 nan 4.420 nan 0.000 0.271 84 P C -0.677 176.833 177.300 0.350 0.000 1.226 84 P CA 0.346 63.763 63.100 0.529 0.000 0.765 84 P CB 0.476 32.271 31.700 0.158 0.000 0.835 85 H N 2.786 122.111 119.070 0.425 0.000 2.786 85 H HA 0.417 4.973 4.556 -0.000 0.000 0.284 85 H C -0.226 175.326 175.328 0.374 0.000 1.104 85 H CA -0.402 55.748 56.048 0.171 0.000 1.339 85 H CB -0.014 29.604 29.762 -0.240 0.000 1.427 85 H HN 0.237 nan 8.280 nan 0.000 0.497 86 I N 3.379 124.179 120.570 0.383 0.000 2.315 86 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 86 I C -0.160 176.224 176.117 0.446 0.000 1.006 86 I CA -0.410 61.168 61.300 0.464 0.000 1.265 86 I CB 0.264 38.490 38.000 0.378 0.000 1.387 86 I HN 0.396 nan 8.210 nan 0.000 0.475 87 F N 7.491 127.678 119.950 0.395 0.000 2.396 87 F HA 0.544 5.071 4.527 -0.000 0.000 0.343 87 F C 0.051 175.931 175.800 0.133 0.000 1.104 87 F CA 0.155 58.296 58.000 0.235 0.000 1.161 87 F CB 0.292 39.536 39.000 0.407 0.000 1.146 87 F HN 0.689 nan 8.300 nan 0.000 0.522 88 H N 1.156 119.644 119.070 -0.970 0.000 3.112 88 H HA 0.573 5.128 4.556 -0.000 0.000 0.347 88 H C -1.404 173.431 175.328 -0.822 0.000 1.188 88 H CA -1.013 54.600 56.048 -0.725 0.000 1.240 88 H CB 1.560 30.924 29.762 -0.663 0.000 1.920 88 H HN 0.615 nan 8.280 nan 0.000 0.535 89 T N 1.011 115.341 114.554 -0.374 0.000 2.886 89 T HA 0.256 4.605 4.350 -0.000 0.000 0.330 89 T C -0.521 174.182 174.700 0.006 0.000 1.488 89 T CA -0.773 61.185 62.100 -0.236 0.000 1.054 89 T CB 1.261 69.991 68.868 -0.231 0.000 1.348 89 T HN 0.731 nan 8.240 nan 0.000 0.489 90 N N 1.200 119.908 118.700 0.014 0.000 2.299 90 N HA 0.110 4.850 4.740 -0.000 0.000 0.187 90 N C 0.285 175.892 175.510 0.161 0.000 1.099 90 N CA 0.124 53.217 53.050 0.070 0.000 0.867 90 N CB 0.681 39.169 38.487 0.001 0.000 0.974 90 N HN 0.489 nan 8.380 nan 0.000 0.477 91 S N 0.803 116.564 115.700 0.101 0.000 2.416 91 S HA 0.153 4.623 4.470 -0.000 0.000 0.287 91 S C 1.243 175.851 174.600 0.013 0.000 1.139 91 S CA -0.532 57.707 58.200 0.066 0.000 1.058 91 S CB 1.115 64.324 63.200 0.014 0.000 0.967 91 S HN 0.121 nan 8.310 nan 0.000 0.495 92 K N 3.669 124.087 120.400 0.029 0.000 2.097 92 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 92 K C 0.941 177.512 176.600 -0.049 0.000 1.049 92 K CA 1.751 57.963 56.287 -0.125 0.000 0.933 92 K CB -0.049 32.483 32.500 0.052 0.000 0.717 92 K HN 0.614 nan 8.250 nan 0.000 0.442 93 D N -0.021 120.389 120.400 0.016 0.000 2.097 93 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 93 D C 1.916 178.266 176.300 0.085 0.000 0.984 93 D CA 0.991 55.018 54.000 0.044 0.000 0.826 93 D CB -0.109 40.713 40.800 0.036 0.000 0.973 93 D HN 0.003 nan 8.370 nan 0.000 0.460 94 V N 0.804 120.770 119.914 0.086 0.000 2.287 94 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 94 V C 2.229 178.474 176.094 0.252 0.000 1.053 94 V CA 1.489 63.889 62.300 0.167 0.000 1.027 94 V CB -0.622 31.289 31.823 0.147 0.000 0.646 94 V HN 0.145 nan 8.190 nan 0.000 0.447 95 F N 0.939 120.880 119.950 -0.015 0.000 2.102 95 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 95 F C 2.507 178.286 175.800 -0.035 0.000 1.105 95 F CA 2.137 60.070 58.000 -0.111 0.000 1.239 95 F CB -0.079 38.581 39.000 -0.567 0.000 0.991 95 F HN 0.186 nan 8.300 nan 0.000 0.474 96 E N -1.040 119.102 120.200 -0.098 0.000 2.150 96 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 96 E C 1.883 178.435 176.600 -0.080 0.000 0.985 96 E CA 1.305 57.627 56.400 -0.131 0.000 0.814 96 E CB -0.463 29.220 29.700 -0.029 0.000 0.752 96 E HN 0.639 nan 8.360 nan 0.000 0.466 97 Y N 1.298 121.554 120.300 -0.074 0.000 2.114 97 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 97 Y C 1.974 177.862 175.900 -0.021 0.000 1.143 97 Y CA 1.181 59.262 58.100 -0.032 0.000 1.135 97 Y CB -0.214 38.281 38.460 0.058 0.000 0.980 97 Y HN -0.038 nan 8.280 nan 0.000 0.499 98 L N 0.122 121.383 121.223 0.064 0.000 2.127 98 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 98 L C 2.439 179.219 176.870 -0.151 0.000 1.089 98 L CA 1.799 56.665 54.840 0.043 0.000 0.757 98 L CB -1.487 40.684 42.059 0.187 0.000 0.899 98 L HN 0.219 nan 8.230 nan 0.000 0.434 99 S N -0.831 114.767 115.700 -0.169 0.000 2.500 99 S HA -0.125 4.344 4.470 -0.000 0.000 0.239 99 S C 1.849 176.207 174.600 -0.403 0.000 0.989 99 S CA 0.606 58.686 58.200 -0.201 0.000 0.951 99 S CB -0.263 62.836 63.200 -0.168 0.000 0.759 99 S HN 0.454 nan 8.310 nan 0.000 0.523 100 R N -0.338 119.756 120.500 -0.677 0.000 2.276 100 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 100 R C 0.529 176.181 176.300 -1.081 0.000 1.017 100 R CA 0.824 56.335 56.100 -0.982 0.000 1.010 100 R CB -0.070 29.375 30.300 -1.425 0.000 0.900 100 R HN 0.467 nan 8.270 nan 0.000 0.469 101 F N -1.670 118.060 119.950 -0.366 0.000 2.798 101 F HA 0.267 4.793 4.527 -0.000 0.000 0.328 101 F C 0.497 176.066 175.800 -0.386 0.000 1.098 101 F CA -0.406 57.384 58.000 -0.350 0.000 1.172 101 F CB 1.285 40.057 39.000 -0.380 0.000 1.072 101 F HN -0.244 nan 8.300 nan 0.000 0.555 102 T N -0.147 114.175 114.554 -0.388 0.000 2.886 102 T HA 0.329 4.678 4.350 -0.000 0.000 0.330 102 T C -1.200 173.056 174.700 -0.740 0.000 1.488 102 T CA -0.474 61.297 62.100 -0.548 0.000 1.054 102 T CB 1.717 70.128 68.868 -0.762 0.000 1.348 102 T HN 0.049 nan 8.240 nan 0.000 0.489 103 E N 0.938 120.777 120.200 -0.602 0.000 2.267 103 E HA 0.560 4.909 4.350 -0.000 0.000 0.258 103 E C -1.098 175.099 176.600 -0.671 0.000 1.074 103 E CA -0.696 55.386 56.400 -0.530 0.000 0.915 103 E CB 1.181 30.746 29.700 -0.225 0.000 1.186 103 E HN 0.506 nan 8.360 nan 0.000 0.439 104 W N 0.481 121.747 121.300 -0.058 0.000 2.761 104 W HA 0.413 5.073 4.660 -0.000 0.000 0.340 104 W C -0.215 176.315 176.519 0.018 0.000 1.072 104 W CA -0.785 56.565 57.345 0.009 0.000 1.215 104 W CB 1.218 30.770 29.460 0.154 0.000 1.420 104 W HN 0.141 nan 8.180 nan 0.000 0.519 105 R N 3.342 124.020 120.500 0.297 0.000 2.288 105 R HA 0.406 4.746 4.340 -0.000 0.000 0.326 105 R C -2.630 173.849 176.300 0.297 0.000 0.959 105 R CA -1.800 54.429 56.100 0.214 0.000 0.834 105 R CB 1.068 31.432 30.300 0.108 0.000 1.157 105 R HN 0.109 nan 8.270 nan 0.000 0.470 106 P HA -0.049 nan 4.420 nan 0.000 0.264 106 P C -1.657 175.832 177.300 0.315 0.000 1.193 106 P CA 0.454 63.700 63.100 0.242 0.000 0.763 106 P CB 0.100 31.897 31.700 0.161 0.000 0.810 107 Y N 1.917 122.316 120.300 0.165 0.000 2.436 107 Y HA 0.299 4.848 4.550 -0.000 0.000 0.327 107 Y C -1.402 174.616 175.900 0.196 0.000 1.138 107 Y CA -0.585 57.623 58.100 0.180 0.000 1.042 107 Y CB 1.764 40.357 38.460 0.221 0.000 1.302 107 Y HN 0.293 nan 8.280 nan 0.000 0.439 108 Q N 5.201 124.717 119.800 -0.474 0.000 2.454 108 Q HA 0.190 4.529 4.340 -0.000 0.000 0.255 108 Q C -1.239 174.392 176.000 -0.615 0.000 1.034 108 Q CA -0.917 54.659 55.803 -0.378 0.000 0.736 108 Q CB 1.017 29.662 28.738 -0.156 0.000 1.210 108 Q HN 0.719 nan 8.270 nan 0.000 0.500 109 H N 2.509 121.164 119.070 -0.693 0.000 3.064 109 H HA 0.058 4.614 4.556 -0.000 0.000 0.329 109 H C -0.621 174.558 175.328 -0.248 0.000 1.020 109 H CA 1.103 56.900 56.048 -0.418 0.000 1.402 109 H CB 0.460 30.247 29.762 0.042 0.000 1.379 109 H HN 0.400 nan 8.280 nan 0.000 0.594 110 R N 3.334 123.486 120.500 -0.580 0.000 2.575 110 R HA 0.496 4.836 4.340 -0.000 0.000 0.293 110 R C -1.424 174.530 176.300 -0.575 0.000 0.983 110 R CA -1.042 54.796 56.100 -0.436 0.000 0.887 110 R CB 2.172 32.324 30.300 -0.247 0.000 1.184 110 R HN 0.313 nan 8.270 nan 0.000 0.445 111 V N 3.953 123.613 119.914 -0.423 0.000 2.680 111 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 111 V C -0.842 175.113 176.094 -0.232 0.000 1.052 111 V CA -0.936 61.123 62.300 -0.401 0.000 0.908 111 V CB 2.002 33.517 31.823 -0.514 0.000 1.001 111 V HN 0.435 nan 8.190 nan 0.000 0.431 112 L N 3.218 124.306 121.223 -0.226 0.000 2.346 112 L HA 0.849 5.188 4.340 -0.000 0.000 0.274 112 L C 0.239 177.002 176.870 -0.179 0.000 1.007 112 L CA -0.542 54.198 54.840 -0.167 0.000 0.818 112 L CB 1.639 43.600 42.059 -0.162 0.000 1.284 112 L HN 0.807 nan 8.230 nan 0.000 0.424 113 A N 1.539 124.294 122.820 -0.109 0.000 2.288 113 A HA 0.576 4.896 4.320 -0.000 0.000 0.320 113 A C -0.077 177.404 177.584 -0.172 0.000 1.217 113 A CA -0.396 51.564 52.037 -0.128 0.000 0.840 113 A CB 0.856 19.873 19.000 0.028 0.000 1.179 113 A HN 0.592 nan 8.150 nan 0.000 0.504 114 S N 2.152 117.682 115.700 -0.283 0.000 2.498 114 S HA 0.438 4.908 4.470 -0.000 0.000 0.314 114 S C -0.466 174.034 174.600 -0.167 0.000 1.141 114 S CA -0.150 57.923 58.200 -0.212 0.000 1.087 114 S CB -0.769 62.278 63.200 -0.254 0.000 1.178 114 S HN 0.617 nan 8.310 nan 0.000 0.533 115 V N 4.968 124.770 119.914 -0.187 0.000 2.638 115 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 115 V C -0.460 175.539 176.094 -0.159 0.000 1.052 115 V CA -0.910 61.231 62.300 -0.264 0.000 0.885 115 V CB 1.879 33.374 31.823 -0.547 0.000 0.999 115 V HN 0.820 nan 8.190 nan 0.000 0.424 116 D N 3.955 124.278 120.400 -0.129 0.000 2.692 116 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 116 D C 1.374 177.645 176.300 -0.047 0.000 1.172 116 D CA 1.797 55.752 54.000 -0.076 0.000 0.636 116 D CB -1.000 39.757 40.800 -0.073 0.000 1.028 116 D HN 1.459 nan 8.370 nan 0.000 0.419 117 G N -0.668 108.113 108.800 -0.032 0.000 2.196 117 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.268 117 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.268 117 G C 0.284 175.177 174.900 -0.011 0.000 0.975 117 G CA 0.916 46.012 45.100 -0.006 0.000 0.648 117 G HN 0.545 nan 8.290 nan 0.000 0.538 118 Q N -1.076 118.704 119.800 -0.034 0.000 2.297 118 Q HA 0.723 5.063 4.340 -0.000 0.000 0.268 118 Q C -0.020 175.950 176.000 -0.049 0.000 1.045 118 Q CA -0.891 54.891 55.803 -0.034 0.000 0.861 118 Q CB 1.722 30.439 28.738 -0.034 0.000 1.344 118 Q HN 0.249 nan 8.270 nan 0.000 0.452 119 L N 3.046 124.241 121.223 -0.047 0.000 2.287 119 L HA 0.317 4.657 4.340 -0.000 0.000 0.280 119 L C -1.084 175.760 176.870 -0.044 0.000 1.055 119 L CA -0.546 54.254 54.840 -0.066 0.000 0.863 119 L CB 0.212 42.225 42.059 -0.078 0.000 1.245 119 L HN 0.279 nan 8.230 nan 0.000 0.432 120 L N 4.619 125.836 121.223 -0.010 0.000 2.344 120 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 120 L C -2.103 174.771 176.870 0.007 0.000 1.035 120 L CA -2.524 52.332 54.840 0.027 0.000 0.807 120 L CB 0.933 43.071 42.059 0.131 0.000 1.237 120 L HN 0.197 nan 8.230 nan 0.000 0.442 121 P HA 0.257 nan 4.420 nan 0.000 0.268 121 P C -0.794 176.453 177.300 -0.090 0.000 1.204 121 P CA 0.059 63.117 63.100 -0.070 0.000 0.768 121 P CB 0.741 32.391 31.700 -0.083 0.000 0.842 122 I N 4.125 124.648 120.570 -0.080 0.000 2.569 122 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 122 I C -2.759 173.335 176.117 -0.039 0.000 1.088 122 I CA -3.309 57.933 61.300 -0.097 0.000 1.047 122 I CB 2.126 40.092 38.000 -0.057 0.000 1.237 122 I HN 0.168 nan 8.210 nan 0.000 0.421 123 P HA 0.141 nan 4.420 nan 0.000 0.266 123 P C -0.518 176.665 177.300 -0.194 0.000 1.193 123 P CA 0.193 63.175 63.100 -0.196 0.000 0.770 123 P CB 0.263 31.827 31.700 -0.226 0.000 0.836 124 I N 2.695 123.121 120.570 -0.241 0.000 2.742 124 I HA -0.066 4.104 4.170 -0.000 0.000 0.287 124 I C 1.221 177.273 176.117 -0.109 0.000 1.186 124 I CA 0.652 61.789 61.300 -0.273 0.000 1.417 124 I CB -0.425 37.386 38.000 -0.316 0.000 1.377 124 I HN 0.503 nan 8.210 nan 0.000 0.556 125 N N 6.111 124.768 118.700 -0.073 0.000 3.201 125 N HA 0.301 5.041 4.740 -0.000 0.000 0.344 125 N C 0.498 176.016 175.510 0.013 0.000 1.465 125 N CA -0.883 52.160 53.050 -0.012 0.000 0.731 125 N CB 0.466 38.919 38.487 -0.056 0.000 1.677 125 N HN 0.418 nan 8.380 nan 0.000 0.631 126 L N -0.167 121.048 121.223 -0.015 0.000 1.990 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 126 L C 0.801 177.635 176.870 -0.059 0.000 1.072 126 L CA 2.192 57.002 54.840 -0.050 0.000 0.755 126 L CB -0.454 41.560 42.059 -0.076 0.000 0.889 126 L HN 0.518 nan 8.230 nan 0.000 0.432 127 D N -1.009 119.357 120.400 -0.057 0.000 2.178 127 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 127 D C 2.008 178.277 176.300 -0.053 0.000 0.980 127 D CA 1.647 55.614 54.000 -0.056 0.000 0.842 127 D CB -0.140 40.627 40.800 -0.053 0.000 0.948 127 D HN 0.395 nan 8.370 nan 0.000 0.472 128 T N 0.830 115.351 114.554 -0.056 0.000 2.674 128 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 128 T C 2.324 176.992 174.700 -0.053 0.000 1.039 128 T CA 0.924 62.988 62.100 -0.059 0.000 1.150 128 T CB -0.392 68.392 68.868 -0.140 0.000 0.864 128 T HN -0.013 nan 8.240 nan 0.000 0.427 129 V N 2.357 122.252 119.914 -0.032 0.000 2.307 129 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 129 V C 2.517 178.576 176.094 -0.058 0.000 1.045 129 V CA 1.474 63.762 62.300 -0.020 0.000 1.024 129 V CB -0.667 31.156 31.823 0.002 0.000 0.651 129 V HN 0.409 nan 8.190 nan 0.000 0.449 130 N N 0.497 119.151 118.700 -0.076 0.000 2.069 130 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 130 N C 2.005 177.489 175.510 -0.043 0.000 1.031 130 N CA 1.585 54.596 53.050 -0.066 0.000 0.852 130 N CB -0.327 38.117 38.487 -0.071 0.000 1.018 130 N HN 0.480 nan 8.380 nan 0.000 0.423 131 R N -0.035 120.436 120.500 -0.050 0.000 2.115 131 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 131 R C 2.011 178.278 176.300 -0.056 0.000 1.100 131 R CA 0.383 56.458 56.100 -0.041 0.000 0.980 131 R CB -0.274 30.005 30.300 -0.035 0.000 0.875 131 R HN 0.125 nan 8.270 nan 0.000 0.445 132 L N -0.556 120.597 121.223 -0.115 0.000 2.072 132 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 132 L C 1.174 177.916 176.870 -0.213 0.000 1.079 132 L CA 1.793 56.501 54.840 -0.219 0.000 0.752 132 L CB -0.099 41.727 42.059 -0.388 0.000 0.906 132 L HN 0.075 nan 8.230 nan 0.000 0.436 133 Y N -0.310 119.996 120.300 0.010 0.000 2.449 133 Y HA 0.457 5.007 4.550 -0.000 0.000 0.254 133 Y C 1.756 177.639 175.900 -0.028 0.000 1.140 133 Y CA -0.250 57.847 58.100 -0.006 0.000 1.272 133 Y CB -0.218 38.220 38.460 -0.036 0.000 1.114 133 Y HN 0.203 nan 8.280 nan 0.000 0.525 134 G N 0.908 109.759 108.800 0.084 0.000 2.176 134 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 134 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 134 G C 0.018 174.927 174.900 0.015 0.000 1.024 134 G CA 0.216 45.338 45.100 0.037 0.000 0.755 134 G HN 0.262 nan 8.290 nan 0.000 0.507 135 L N -0.830 120.393 121.223 -0.000 0.000 2.488 135 L HA 0.518 4.857 4.340 -0.000 0.000 0.249 135 L C 1.087 177.921 176.870 -0.059 0.000 1.151 135 L CA -0.895 53.913 54.840 -0.054 0.000 0.806 135 L CB 0.514 42.494 42.059 -0.132 0.000 1.261 135 L HN 0.068 nan 8.230 nan 0.000 0.484 136 N N 0.738 119.395 118.700 -0.071 0.000 2.466 136 N HA 0.277 5.017 4.740 -0.000 0.000 0.272 136 N C -0.739 174.733 175.510 -0.064 0.000 1.455 136 N CA -0.091 52.926 53.050 -0.056 0.000 0.875 136 N CB 0.760 39.225 38.487 -0.036 0.000 1.372 136 N HN 0.372 nan 8.380 nan 0.000 0.492 137 L N 1.289 122.452 121.223 -0.100 0.000 2.483 137 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 137 L C 1.538 178.368 176.870 -0.068 0.000 1.220 137 L CA 0.299 55.080 54.840 -0.098 0.000 0.833 137 L CB 0.182 42.136 42.059 -0.174 0.000 1.102 137 L HN 0.128 nan 8.230 nan 0.000 0.490 138 T N -1.849 112.689 114.554 -0.027 0.000 2.881 138 T HA 0.176 4.526 4.350 -0.000 0.000 0.278 138 T C 1.121 175.779 174.700 -0.070 0.000 0.982 138 T CA -0.559 61.536 62.100 -0.009 0.000 0.989 138 T CB 1.550 70.482 68.868 0.107 0.000 1.058 138 T HN 0.516 nan 8.240 nan 0.000 0.529 139 S N 0.072 115.663 115.700 -0.183 0.000 2.374 139 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 139 S C 1.510 175.930 174.600 -0.299 0.000 1.037 139 S CA 1.476 59.486 58.200 -0.317 0.000 1.024 139 S CB -0.798 62.094 63.200 -0.513 0.000 0.861 139 S HN 0.663 nan 8.310 nan 0.000 0.456 140 F N 1.848 121.784 119.950 -0.023 0.000 2.186 140 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 140 F C 2.606 178.394 175.800 -0.019 0.000 1.090 140 F CA 0.812 58.803 58.000 -0.015 0.000 1.307 140 F CB -0.718 38.275 39.000 -0.013 0.000 1.019 140 F HN 0.240 nan 8.300 nan 0.000 0.489 141 Q N -0.338 119.544 119.800 0.136 0.000 2.230 141 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 141 Q C 2.400 178.398 176.000 -0.003 0.000 0.963 141 Q CA 1.247 57.086 55.803 0.060 0.000 0.866 141 Q CB -0.616 28.139 28.738 0.028 0.000 0.931 141 Q HN 0.388 nan 8.270 nan 0.000 0.452 142 V N 1.247 121.113 119.914 -0.080 0.000 2.548 142 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 142 V C 2.058 178.014 176.094 -0.230 0.000 1.055 142 V CA 1.753 63.919 62.300 -0.224 0.000 1.065 142 V CB -0.052 31.599 31.823 -0.287 0.000 0.681 142 V HN 0.349 nan 8.190 nan 0.000 0.462 143 E N -0.206 119.969 120.200 -0.041 0.000 2.110 143 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 143 E C 2.116 178.769 176.600 0.090 0.000 0.988 143 E CA 1.751 58.201 56.400 0.084 0.000 0.804 143 E CB -0.035 29.718 29.700 0.089 0.000 0.745 143 E HN 0.746 nan 8.360 nan 0.000 0.458 144 E N -0.453 119.784 120.200 0.062 0.000 2.152 144 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 144 E C 1.811 178.446 176.600 0.059 0.000 0.983 144 E CA 0.538 56.975 56.400 0.063 0.000 0.818 144 E CB -0.154 29.583 29.700 0.061 0.000 0.758 144 E HN 0.284 nan 8.360 nan 0.000 0.467 145 F N 1.075 120.951 119.950 -0.123 0.000 2.134 145 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 145 F C 1.737 177.504 175.800 -0.055 0.000 1.097 145 F CA 1.250 59.159 58.000 -0.151 0.000 1.264 145 F CB -0.121 38.708 39.000 -0.285 0.000 1.001 145 F HN -0.121 nan 8.300 nan 0.000 0.479 146 F N 0.830 120.769 119.950 -0.019 0.000 2.102 146 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 146 F C 2.689 178.402 175.800 -0.144 0.000 1.105 146 F CA 0.965 58.896 58.000 -0.115 0.000 1.239 146 F CB -1.730 37.276 39.000 0.010 0.000 0.991 146 F HN 0.069 nan 8.300 nan 0.000 0.474 147 A N -0.859 122.026 122.820 0.109 0.000 2.024 147 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 147 A C 2.414 179.978 177.584 -0.034 0.000 1.164 147 A CA 1.894 53.950 52.037 0.032 0.000 0.643 147 A CB -1.103 17.919 19.000 0.038 0.000 0.806 147 A HN 0.365 nan 8.150 nan 0.000 0.451 148 S N -0.452 115.195 115.700 -0.089 0.000 2.423 148 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 148 S C 1.552 176.049 174.600 -0.171 0.000 1.014 148 S CA 1.793 59.914 58.200 -0.132 0.000 0.965 148 S CB -0.379 62.722 63.200 -0.165 0.000 0.785 148 S HN 1.023 nan 8.310 nan 0.000 0.495 149 V N -1.836 117.949 119.914 -0.215 0.000 3.556 149 V HA 0.663 4.783 4.120 -0.000 0.000 0.287 149 V C 0.819 176.857 176.094 -0.093 0.000 1.422 149 V CA -0.113 62.080 62.300 -0.179 0.000 1.038 149 V CB -0.788 30.872 31.823 -0.273 0.000 0.850 149 V HN 0.501 nan 8.190 nan 0.000 0.437 150 A N 1.010 123.789 122.820 -0.068 0.000 2.498 150 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 150 A C 0.253 177.801 177.584 -0.061 0.000 1.068 150 A CA 0.168 52.171 52.037 -0.057 0.000 0.766 150 A CB -0.128 18.846 19.000 -0.044 0.000 1.003 150 A HN 0.628 nan 8.150 nan 0.000 0.497 151 E N 1.065 121.223 120.200 -0.072 0.000 2.134 151 E HA 0.243 4.592 4.350 -0.000 0.000 0.278 151 E C -0.816 175.742 176.600 -0.070 0.000 0.959 151 E CA -0.736 55.623 56.400 -0.070 0.000 0.783 151 E CB 1.060 30.709 29.700 -0.085 0.000 1.095 151 E HN 0.460 nan 8.360 nan 0.000 0.399 152 K N 1.516 121.882 120.400 -0.056 0.000 2.416 152 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 152 K C -0.877 175.690 176.600 -0.055 0.000 1.037 152 K CA 0.069 56.326 56.287 -0.051 0.000 0.995 152 K CB 0.695 33.171 32.500 -0.039 0.000 0.938 152 K HN 0.155 nan 8.250 nan 0.000 0.475 153 V N 3.983 123.863 119.914 -0.057 0.000 2.443 153 V HA 0.105 4.225 4.120 -0.000 0.000 0.293 153 V C 0.877 176.943 176.094 -0.047 0.000 1.021 153 V CA -0.699 61.566 62.300 -0.058 0.000 0.848 153 V CB 1.371 33.150 31.823 -0.073 0.000 0.998 153 V HN 0.756 nan 8.190 nan 0.000 0.424 154 E N 2.040 122.216 120.200 -0.040 0.000 2.045 154 E HA -0.202 4.148 4.350 -0.000 0.000 0.212 154 E C 0.940 177.520 176.600 -0.033 0.000 1.039 154 E CA 1.812 58.192 56.400 -0.033 0.000 0.860 154 E CB 0.103 29.786 29.700 -0.029 0.000 0.776 154 E HN 0.693 nan 8.360 nan 0.000 0.467 155 Q N -0.193 119.586 119.800 -0.035 0.000 2.323 155 Q HA 0.322 4.661 4.340 -0.000 0.000 0.271 155 Q C -1.615 174.360 176.000 -0.042 0.000 1.048 155 Q CA -0.546 55.237 55.803 -0.035 0.000 0.792 155 Q CB 2.247 30.969 28.738 -0.027 0.000 1.280 155 Q HN 0.003 nan 8.270 nan 0.000 0.441 156 V N 5.218 125.105 119.914 -0.045 0.000 2.455 156 V HA 0.228 4.348 4.120 -0.000 0.000 0.273 156 V C 0.896 176.962 176.094 -0.046 0.000 1.045 156 V CA 0.223 62.490 62.300 -0.055 0.000 0.976 156 V CB 0.794 32.580 31.823 -0.063 0.000 0.993 156 V HN 0.736 nan 8.190 nan 0.000 0.475 157 R N 2.213 122.684 120.500 -0.048 0.000 2.428 157 R HA 0.170 4.510 4.340 -0.000 0.000 0.193 157 R C 0.916 177.191 176.300 -0.041 0.000 0.852 157 R CA 0.652 56.729 56.100 -0.038 0.000 1.055 157 R CB 0.355 30.636 30.300 -0.032 0.000 1.343 157 R HN 0.729 nan 8.270 nan 0.000 0.655 158 T N -2.017 112.507 114.554 -0.050 0.000 2.937 158 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 158 T C 1.119 175.786 174.700 -0.056 0.000 1.012 158 T CA -0.505 61.566 62.100 -0.048 0.000 0.997 158 T CB 2.091 70.934 68.868 -0.041 0.000 1.136 158 T HN -0.146 nan 8.240 nan 0.000 0.551 159 S N -0.364 115.313 115.700 -0.038 0.000 2.402 159 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 159 S C 1.819 176.410 174.600 -0.015 0.000 1.021 159 S CA 1.240 59.428 58.200 -0.020 0.000 0.974 159 S CB -0.532 62.680 63.200 0.020 0.000 0.800 159 S HN 0.866 nan 8.310 nan 0.000 0.484 160 E N 0.976 121.167 120.200 -0.014 0.000 2.085 160 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 160 E C 1.069 177.497 176.600 -0.285 0.000 0.994 160 E CA 1.430 57.723 56.400 -0.178 0.000 0.801 160 E CB -0.048 29.544 29.700 -0.181 0.000 0.743 160 E HN 0.365 nan 8.360 nan 0.000 0.453 161 D N -0.046 120.246 120.400 -0.180 0.000 2.178 161 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 161 D C 2.053 178.252 176.300 -0.169 0.000 0.974 161 D CA 1.221 55.120 54.000 -0.168 0.000 0.841 161 D CB -0.020 40.712 40.800 -0.114 0.000 0.953 161 D HN 0.204 nan 8.370 nan 0.000 0.478 162 V N -0.091 119.728 119.914 -0.160 0.000 2.667 162 V HA -0.105 4.014 4.120 -0.000 0.000 0.252 162 V C 2.412 178.370 176.094 -0.226 0.000 1.065 162 V CA 0.741 62.942 62.300 -0.165 0.000 1.083 162 V CB -0.538 31.199 31.823 -0.144 0.000 0.692 162 V HN 0.020 nan 8.190 nan 0.000 0.468 163 V N -0.711 119.038 119.914 -0.275 0.000 2.436 163 V HA -0.028 4.092 4.120 -0.000 0.000 0.240 163 V C 2.438 178.384 176.094 -0.247 0.000 1.040 163 V CA 1.256 63.356 62.300 -0.334 0.000 1.052 163 V CB 0.221 31.812 31.823 -0.388 0.000 0.707 163 V HN 0.335 nan 8.190 nan 0.000 0.469 164 V N 1.419 121.157 119.914 -0.293 0.000 2.469 164 V HA -0.216 3.903 4.120 -0.000 0.000 0.251 164 V C 2.686 178.673 176.094 -0.178 0.000 1.064 164 V CA 2.413 64.554 62.300 -0.264 0.000 1.066 164 V CB -0.446 31.137 31.823 -0.400 0.000 0.667 164 V HN 0.757 nan 8.190 nan 0.000 0.461 165 S N -1.322 114.274 115.700 -0.174 0.000 2.522 165 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 165 S C 1.756 176.280 174.600 -0.127 0.000 0.986 165 S CA 0.852 58.973 58.200 -0.132 0.000 0.929 165 S CB 0.001 63.130 63.200 -0.119 0.000 0.769 165 S HN 0.509 nan 8.310 nan 0.000 0.529 166 K N 0.753 121.051 120.400 -0.170 0.000 2.262 166 K HA 0.281 4.601 4.320 -0.000 0.000 0.200 166 K C 1.558 177.992 176.600 -0.277 0.000 1.058 166 K CA 0.988 57.151 56.287 -0.207 0.000 0.974 166 K CB 0.583 32.928 32.500 -0.258 0.000 0.910 166 K HN 0.396 nan 8.250 nan 0.000 0.484 167 V N -3.598 116.157 119.914 -0.266 0.000 3.398 167 V HA 0.542 4.661 4.120 -0.000 0.000 0.298 167 V C 0.430 176.525 176.094 0.001 0.000 1.496 167 V CA -0.003 62.140 62.300 -0.261 0.000 1.044 167 V CB -0.063 31.517 31.823 -0.404 0.000 0.880 167 V HN 0.247 nan 8.190 nan 0.000 0.443 168 G N 1.585 110.370 108.800 -0.025 0.000 2.712 168 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.683 168 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.683 168 G C 0.067 175.014 174.900 0.078 0.000 1.320 168 G CA 0.316 45.423 45.100 0.012 0.000 0.847 168 G HN 0.685 nan 8.290 nan 0.000 0.553 169 R N -0.058 120.491 120.500 0.081 0.000 2.115 169 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 169 R C 2.044 178.504 176.300 0.267 0.000 1.100 169 R CA 2.355 58.545 56.100 0.150 0.000 0.980 169 R CB -0.591 29.763 30.300 0.090 0.000 0.875 169 R HN 0.616 nan 8.270 nan 0.000 0.445 170 D N -0.251 120.287 120.400 0.230 0.000 2.091 170 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 170 D C 1.779 178.282 176.300 0.339 0.000 0.980 170 D CA 1.285 55.445 54.000 0.268 0.000 0.831 170 D CB -0.033 40.931 40.800 0.275 0.000 0.987 170 D HN 0.274 nan 8.370 nan 0.000 0.460 171 L N -0.216 121.246 121.223 0.398 0.000 2.191 171 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 171 L C 2.227 179.405 176.870 0.513 0.000 1.103 171 L CA 0.774 55.901 54.840 0.478 0.000 0.769 171 L CB -0.498 41.816 42.059 0.426 0.000 0.908 171 L HN 0.217 nan 8.230 nan 0.000 0.438 172 Y N 1.167 121.641 120.300 0.290 0.000 2.163 172 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 172 Y C 2.462 178.543 175.900 0.302 0.000 1.136 172 Y CA 1.573 59.848 58.100 0.291 0.000 1.147 172 Y CB -0.245 38.290 38.460 0.125 0.000 0.987 172 Y HN 0.159 nan 8.280 nan 0.000 0.509 173 N N 0.701 119.479 118.700 0.130 0.000 2.149 173 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 173 N C 1.674 177.168 175.510 -0.027 0.000 1.019 173 N CA 1.664 54.705 53.050 -0.015 0.000 0.857 173 N CB -0.272 38.279 38.487 0.108 0.000 0.997 173 N HN 0.433 nan 8.380 nan 0.000 0.426 174 K N -0.931 119.496 120.400 0.045 0.000 2.116 174 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 174 K C 1.200 177.605 176.600 -0.326 0.000 1.052 174 K CA 0.825 57.029 56.287 -0.138 0.000 0.952 174 K CB 0.082 32.491 32.500 -0.152 0.000 0.729 174 K HN 0.090 nan 8.250 nan 0.000 0.446 175 F N -2.264 117.661 119.950 -0.042 0.000 2.653 175 F HA 0.195 4.722 4.527 -0.000 0.000 0.288 175 F C 1.169 176.714 175.800 -0.427 0.000 1.121 175 F CA 0.109 57.971 58.000 -0.230 0.000 1.384 175 F CB 0.476 39.318 39.000 -0.263 0.000 1.115 175 F HN -0.105 nan 8.300 nan 0.000 0.599 176 F N -1.029 118.938 119.950 0.028 0.000 2.537 176 F HA 0.246 4.772 4.527 -0.000 0.000 0.275 176 F C 2.339 178.063 175.800 -0.128 0.000 0.947 176 F CA 0.023 58.007 58.000 -0.026 0.000 1.238 176 F CB -0.578 38.426 39.000 0.006 0.000 1.071 176 F HN -0.426 nan 8.300 nan 0.000 0.749 177 R N 0.913 121.232 120.500 -0.302 0.000 2.112 177 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 177 R C 2.314 178.601 176.300 -0.022 0.000 1.137 177 R CA 2.051 57.985 56.100 -0.275 0.000 0.944 177 R CB -1.063 28.986 30.300 -0.418 0.000 0.857 177 R HN 0.410 nan 8.270 nan 0.000 0.435 178 G N -0.616 108.171 108.800 -0.022 0.000 2.446 178 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 178 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 178 G C 1.318 176.260 174.900 0.070 0.000 1.168 178 G CA 0.954 46.062 45.100 0.015 0.000 0.771 178 G HN 0.502 nan 8.290 nan 0.000 0.551 179 Y N 1.716 122.010 120.300 -0.010 0.000 2.114 179 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 179 Y C 3.237 179.188 175.900 0.085 0.000 1.143 179 Y CA 2.347 60.459 58.100 0.019 0.000 1.135 179 Y CB -0.352 38.106 38.460 -0.004 0.000 0.980 179 Y HN 0.213 nan 8.280 nan 0.000 0.499 180 T N 0.626 115.418 114.554 0.398 0.000 2.652 180 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 180 T C 1.854 176.743 174.700 0.315 0.000 1.039 180 T CA 1.952 64.328 62.100 0.461 0.000 1.153 180 T CB -0.336 68.787 68.868 0.425 0.000 0.863 180 T HN 0.321 nan 8.240 nan 0.000 0.428 181 R N 0.792 121.404 120.500 0.186 0.000 2.103 181 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 181 R C 2.558 178.895 176.300 0.062 0.000 1.142 181 R CA 1.577 57.752 56.100 0.125 0.000 0.960 181 R CB -0.205 30.141 30.300 0.077 0.000 0.858 181 R HN 0.358 nan 8.270 nan 0.000 0.439 182 K N 0.414 120.803 120.400 -0.017 0.000 2.103 182 K HA -0.195 4.124 4.320 -0.000 0.000 0.204 182 K C 2.197 178.680 176.600 -0.194 0.000 1.052 182 K CA 1.362 57.582 56.287 -0.112 0.000 0.945 182 K CB 0.146 32.540 32.500 -0.176 0.000 0.722 182 K HN -0.051 nan 8.250 nan 0.000 0.443 183 Q N -0.722 118.904 119.800 -0.290 0.000 2.137 183 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 183 Q C 0.899 176.555 176.000 -0.574 0.000 0.960 183 Q CA 1.658 57.144 55.803 -0.528 0.000 0.847 183 Q CB -0.064 28.265 28.738 -0.682 0.000 0.915 183 Q HN 0.435 nan 8.270 nan 0.000 0.448 184 W N -1.223 120.034 121.300 -0.072 0.000 2.993 184 W HA 0.431 5.090 4.660 -0.000 0.000 0.290 184 W C 1.077 177.591 176.519 -0.008 0.000 1.203 184 W CA 0.145 57.466 57.345 -0.040 0.000 1.582 184 W CB 0.459 29.919 29.460 -0.001 0.000 1.033 184 W HN 0.231 nan 8.180 nan 0.000 0.594 185 G N 1.212 110.114 108.800 0.170 0.000 2.179 185 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 185 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 185 G C -0.706 174.281 174.900 0.144 0.000 1.010 185 G CA 0.111 45.283 45.100 0.121 0.000 0.736 185 G HN 0.099 nan 8.290 nan 0.000 0.513 186 L N 0.099 121.436 121.223 0.191 0.000 2.445 186 L HA 0.513 4.853 4.340 -0.000 0.000 0.262 186 L C -0.186 176.770 176.870 0.143 0.000 0.974 186 L CA -1.412 53.517 54.840 0.148 0.000 0.822 186 L CB 1.865 44.006 42.059 0.136 0.000 1.339 186 L HN 0.244 nan 8.230 nan 0.000 0.409 187 D N 3.720 124.185 120.400 0.109 0.000 2.372 187 D HA 0.120 4.760 4.640 -0.000 0.000 0.243 187 D C -1.776 174.594 176.300 0.117 0.000 1.121 187 D CA -1.258 52.815 54.000 0.122 0.000 0.898 187 D CB 2.166 43.031 40.800 0.108 0.000 1.202 187 D HN 0.291 nan 8.370 nan 0.000 0.428 188 P HA -0.169 nan 4.420 nan 0.000 0.218 188 P C 1.305 178.654 177.300 0.081 0.000 1.146 188 P CA 1.274 64.467 63.100 0.156 0.000 0.813 188 P CB 0.049 31.944 31.700 0.325 0.000 0.778 189 S N -1.029 114.720 115.700 0.082 0.000 2.481 189 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 189 S C 1.466 176.074 174.600 0.013 0.000 0.996 189 S CA 0.767 58.985 58.200 0.029 0.000 0.942 189 S CB -0.864 62.353 63.200 0.030 0.000 0.768 189 S HN 0.259 nan 8.310 nan 0.000 0.520 190 E N 0.363 120.575 120.200 0.019 0.000 2.463 190 E HA 0.358 4.707 4.350 -0.000 0.000 0.193 190 E C -0.420 176.161 176.600 -0.032 0.000 1.041 190 E CA -0.107 56.296 56.400 0.005 0.000 0.879 190 E CB 0.247 29.962 29.700 0.025 0.000 0.997 190 E HN 0.515 nan 8.360 nan 0.000 0.478 191 L N 0.436 121.624 121.223 -0.059 0.000 2.341 191 L HA 0.337 4.677 4.340 -0.000 0.000 0.267 191 L C -0.190 176.624 176.870 -0.093 0.000 1.009 191 L CA -1.135 53.628 54.840 -0.128 0.000 0.819 191 L CB 1.962 43.872 42.059 -0.249 0.000 1.323 191 L HN -0.128 nan 8.230 nan 0.000 0.425 192 D N 0.527 120.868 120.400 -0.098 0.000 2.400 192 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 192 D C 0.903 177.169 176.300 -0.056 0.000 1.157 192 D CA 0.643 54.608 54.000 -0.058 0.000 0.889 192 D CB 1.523 42.300 40.800 -0.039 0.000 1.199 192 D HN 0.610 nan 8.370 nan 0.000 0.436 193 A N 1.945 124.740 122.820 -0.041 0.000 2.019 193 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 193 A C 2.080 179.645 177.584 -0.032 0.000 1.164 193 A CA 1.764 53.775 52.037 -0.044 0.000 0.644 193 A CB -0.818 18.153 19.000 -0.048 0.000 0.805 193 A HN 0.606 nan 8.150 nan 0.000 0.449 194 S N -0.574 115.116 115.700 -0.016 0.000 2.469 194 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 194 S C 1.646 176.259 174.600 0.021 0.000 0.998 194 S CA 1.205 59.406 58.200 0.002 0.000 0.957 194 S CB -0.699 62.515 63.200 0.023 0.000 0.764 194 S HN 0.233 nan 8.310 nan 0.000 0.514 195 V N 3.003 122.935 119.914 0.029 0.000 2.221 195 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 195 V C 3.174 179.349 176.094 0.135 0.000 1.041 195 V CA 2.257 64.620 62.300 0.105 0.000 0.995 195 V CB -1.509 30.296 31.823 -0.031 0.000 0.635 195 V HN 0.827 nan 8.190 nan 0.000 0.448 196 T N -0.916 113.699 114.554 0.101 0.000 2.962 196 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 196 T C 1.700 176.411 174.700 0.018 0.000 1.088 196 T CA 1.097 63.268 62.100 0.118 0.000 1.127 196 T CB -0.409 68.473 68.868 0.024 0.000 0.883 196 T HN 0.443 nan 8.240 nan 0.000 0.493 197 A N 1.453 124.259 122.820 -0.023 0.000 2.248 197 A HA 0.100 4.420 4.320 -0.000 0.000 0.210 197 A C 2.432 179.994 177.584 -0.036 0.000 1.174 197 A CA 0.513 52.518 52.037 -0.054 0.000 0.750 197 A CB -0.651 18.317 19.000 -0.054 0.000 0.780 197 A HN 0.517 nan 8.150 nan 0.000 0.478 198 R N -0.929 119.569 120.500 -0.004 0.000 2.148 198 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 198 R C -0.179 176.094 176.300 -0.045 0.000 1.088 198 R CA 0.992 57.081 56.100 -0.018 0.000 0.985 198 R CB 0.012 30.306 30.300 -0.010 0.000 0.880 198 R HN 0.304 nan 8.270 nan 0.000 0.451 199 V N 3.255 123.168 119.914 -0.003 0.000 2.204 199 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 199 V C -2.279 173.798 176.094 -0.028 0.000 1.106 199 V CA -1.750 60.514 62.300 -0.059 0.000 0.947 199 V CB 0.503 32.367 31.823 0.067 0.000 1.164 199 V HN 0.024 nan 8.190 nan 0.000 0.461 200 P HA 0.295 nan 4.420 nan 0.000 0.274 200 P C 0.156 177.384 177.300 -0.121 0.000 1.237 200 P CA 0.007 63.039 63.100 -0.113 0.000 0.793 200 P CB 0.515 32.148 31.700 -0.112 0.000 0.977 201 T N 2.174 116.638 114.554 -0.149 0.000 2.882 201 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 201 T C 0.258 174.888 174.700 -0.117 0.000 0.992 201 T CA -0.453 61.546 62.100 -0.168 0.000 1.076 201 T CB 0.381 69.056 68.868 -0.321 0.000 0.961 201 T HN 0.258 nan 8.240 nan 0.000 0.490 202 R N 0.762 121.222 120.500 -0.066 0.000 2.732 202 R HA 0.504 4.843 4.340 -0.000 0.000 0.278 202 R C 1.079 177.428 176.300 0.082 0.000 0.976 202 R CA -0.710 55.378 56.100 -0.021 0.000 0.963 202 R CB 0.972 31.238 30.300 -0.055 0.000 1.150 202 R HN 0.724 nan 8.270 nan 0.000 0.478 203 T N -3.046 111.547 114.554 0.064 0.000 3.023 203 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 203 T C 0.626 175.301 174.700 -0.041 0.000 1.038 203 T CA -0.317 61.827 62.100 0.074 0.000 0.962 203 T CB -0.315 68.588 68.868 0.057 0.000 1.018 203 T HN 0.583 nan 8.240 nan 0.000 0.521 204 N N 2.003 120.668 118.700 -0.059 0.000 2.531 204 N HA 0.273 5.013 4.740 -0.000 0.000 0.301 204 N C 0.256 175.720 175.510 -0.077 0.000 1.310 204 N CA -1.065 51.929 53.050 -0.093 0.000 0.949 204 N CB 0.436 38.866 38.487 -0.095 0.000 1.111 204 N HN 0.111 nan 8.380 nan 0.000 0.565 205 R N -1.597 118.855 120.500 -0.081 0.000 2.652 205 R HA 0.226 4.566 4.340 -0.000 0.000 0.372 205 R C -0.782 175.475 176.300 -0.073 0.000 1.104 205 R CA -0.509 55.548 56.100 -0.072 0.000 1.072 205 R CB -0.161 30.098 30.300 -0.069 0.000 1.367 205 R HN 0.523 nan 8.270 nan 0.000 0.577 206 D N 2.257 122.610 120.400 -0.078 0.000 2.343 206 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 206 D C 0.397 176.640 176.300 -0.095 0.000 1.187 206 D CA 0.108 54.057 54.000 -0.085 0.000 0.875 206 D CB 0.808 41.554 40.800 -0.089 0.000 1.136 206 D HN 0.215 nan 8.370 nan 0.000 0.469 207 N N 2.792 121.435 118.700 -0.095 0.000 2.214 207 N HA 0.018 4.758 4.740 -0.000 0.000 0.214 207 N C -0.131 175.305 175.510 -0.123 0.000 1.132 207 N CA -0.347 52.640 53.050 -0.105 0.000 0.856 207 N CB 0.115 38.547 38.487 -0.093 0.000 1.020 207 N HN 0.155 nan 8.380 nan 0.000 0.509 208 R N -0.239 120.183 120.500 -0.130 0.000 2.539 208 R HA 0.124 4.463 4.340 -0.000 0.000 0.275 208 R C 0.343 176.525 176.300 -0.197 0.000 1.077 208 R CA -0.490 55.520 56.100 -0.150 0.000 1.097 208 R CB 0.522 30.749 30.300 -0.122 0.000 1.018 208 R HN 0.025 nan 8.270 nan 0.000 0.483 209 Y N 1.291 121.316 120.300 -0.458 0.000 2.314 209 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 209 Y C -0.155 175.236 175.900 -0.848 0.000 1.129 209 Y CA 1.132 58.805 58.100 -0.712 0.000 1.201 209 Y CB 0.394 38.288 38.460 -0.942 0.000 0.999 209 Y HN 0.372 nan 8.280 nan 0.000 0.541 210 F N -2.102 117.781 119.950 -0.112 0.000 2.546 210 F HA 0.561 5.088 4.527 -0.000 0.000 0.320 210 F C 0.688 176.379 175.800 -0.182 0.000 1.076 210 F CA -0.631 57.226 58.000 -0.239 0.000 0.928 210 F CB 1.544 40.312 39.000 -0.387 0.000 1.189 210 F HN -0.243 nan 8.300 nan 0.000 0.465 211 A N 0.260 123.085 122.820 0.007 0.000 2.390 211 A HA 0.222 4.542 4.320 -0.000 0.000 0.232 211 A C -0.063 177.489 177.584 -0.054 0.000 1.233 211 A CA -0.258 51.752 52.037 -0.045 0.000 0.907 211 A CB -0.600 18.358 19.000 -0.069 0.000 0.967 211 A HN 0.734 nan 8.150 nan 0.000 0.512 212 D N 0.048 120.430 120.400 -0.031 0.000 2.474 212 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 212 D C 1.270 177.481 176.300 -0.149 0.000 1.177 212 D CA 0.930 54.890 54.000 -0.068 0.000 0.876 212 D CB 0.523 41.304 40.800 -0.033 0.000 1.208 212 D HN 0.120 nan 8.370 nan 0.000 0.464 213 T N 0.269 114.679 114.554 -0.240 0.000 2.777 213 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 213 T C 0.291 174.560 174.700 -0.719 0.000 1.040 213 T CA 1.155 62.951 62.100 -0.507 0.000 1.141 213 T CB -0.219 68.234 68.868 -0.691 0.000 0.868 213 T HN 0.339 nan 8.240 nan 0.000 0.444 214 Y N 1.758 121.876 120.300 -0.303 0.000 2.402 214 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 214 Y C 0.131 175.832 175.900 -0.332 0.000 0.960 214 Y CA -1.000 56.791 58.100 -0.514 0.000 1.228 214 Y CB 0.648 38.556 38.460 -0.919 0.000 1.120 214 Y HN 0.020 nan 8.280 nan 0.000 0.491 215 Q N 3.137 122.870 119.800 -0.111 0.000 2.347 215 Q HA 0.826 5.166 4.340 -0.000 0.000 0.265 215 Q C -1.077 175.008 176.000 0.142 0.000 1.024 215 Q CA -0.778 55.055 55.803 0.050 0.000 0.731 215 Q CB 2.121 30.895 28.738 0.061 0.000 1.245 215 Q HN 0.761 nan 8.270 nan 0.000 0.472 216 A N 2.913 125.908 122.820 0.292 0.000 2.594 216 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 216 A C -1.246 176.725 177.584 0.646 0.000 1.071 216 A CA -0.754 51.538 52.037 0.425 0.000 0.685 216 A CB 1.598 20.800 19.000 0.337 0.000 1.285 216 A HN 0.523 nan 8.150 nan 0.000 0.405 217 M N 1.344 121.284 119.600 0.567 0.000 2.423 217 M HA 0.385 4.865 4.480 -0.000 0.000 0.335 217 M C -2.561 173.886 176.300 0.244 0.000 1.177 217 M CA -2.530 53.009 55.300 0.399 0.000 1.038 217 M CB 0.821 33.553 32.600 0.221 0.000 1.641 217 M HN 0.261 nan 8.290 nan 0.000 0.455 218 P HA -0.002 nan 4.420 nan 0.000 0.261 218 P C 0.924 178.006 177.300 -0.363 0.000 1.203 218 P CA -0.117 62.671 63.100 -0.519 0.000 0.767 218 P CB 0.141 31.423 31.700 -0.697 0.000 0.785 219 L N 4.477 125.463 121.223 -0.396 0.000 2.089 219 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 219 L C 1.280 177.838 176.870 -0.521 0.000 1.079 219 L CA 2.181 56.755 54.840 -0.442 0.000 0.758 219 L CB -0.844 40.858 42.059 -0.595 0.000 0.891 219 L HN 0.491 nan 8.230 nan 0.000 0.433 220 H N -0.993 117.981 119.070 -0.160 0.000 2.581 220 H HA 0.536 5.092 4.556 -0.000 0.000 0.275 220 H C 0.908 176.163 175.328 -0.122 0.000 1.126 220 H CA 0.412 56.397 56.048 -0.104 0.000 1.097 220 H CB -0.195 29.515 29.762 -0.087 0.000 1.626 220 H HN 0.328 nan 8.280 nan 0.000 0.565 221 G N 0.008 108.731 108.800 -0.128 0.000 2.707 221 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 221 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 221 G C 0.096 174.870 174.900 -0.210 0.000 1.315 221 G CA -0.406 44.601 45.100 -0.155 0.000 0.832 221 G HN 0.230 nan 8.290 nan 0.000 0.573 222 Y N 0.321 120.594 120.300 -0.045 0.000 2.163 222 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 222 Y C 3.422 179.362 175.900 0.066 0.000 1.136 222 Y CA 2.436 60.525 58.100 -0.018 0.000 1.147 222 Y CB -0.523 37.977 38.460 0.065 0.000 0.987 222 Y HN 0.651 nan 8.280 nan 0.000 0.509 223 T N 0.249 114.909 114.554 0.178 0.000 2.665 223 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 223 T C 1.984 176.745 174.700 0.102 0.000 1.035 223 T CA 1.368 63.554 62.100 0.144 0.000 1.151 223 T CB -0.186 68.654 68.868 -0.046 0.000 0.862 223 T HN 0.207 nan 8.240 nan 0.000 0.438 224 R N 0.623 121.138 120.500 0.024 0.000 2.091 224 R HA 0.008 4.348 4.340 -0.000 0.000 0.238 224 R C 2.454 178.724 176.300 -0.050 0.000 1.136 224 R CA 1.149 57.243 56.100 -0.010 0.000 0.959 224 R CB -0.804 29.490 30.300 -0.010 0.000 0.856 224 R HN 0.467 nan 8.270 nan 0.000 0.437 225 M N -0.325 119.207 119.600 -0.114 0.000 2.086 225 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 225 M C 1.802 177.935 176.300 -0.279 0.000 1.067 225 M CA 1.794 56.952 55.300 -0.236 0.000 1.116 225 M CB -0.177 32.190 32.600 -0.387 0.000 1.348 225 M HN -0.015 nan 8.290 nan 0.000 0.407 226 F N 0.674 120.522 119.950 -0.170 0.000 2.134 226 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 226 F C 2.559 178.253 175.800 -0.177 0.000 1.097 226 F CA 1.680 59.552 58.000 -0.213 0.000 1.264 226 F CB -0.467 38.423 39.000 -0.184 0.000 1.001 226 F HN 0.260 nan 8.300 nan 0.000 0.479 227 Q N 0.056 119.895 119.800 0.065 0.000 2.096 227 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 227 Q C 1.928 177.909 176.000 -0.032 0.000 0.982 227 Q CA 1.562 57.374 55.803 0.015 0.000 0.850 227 Q CB -0.260 28.488 28.738 0.017 0.000 0.901 227 Q HN 0.371 nan 8.270 nan 0.000 0.422 228 N N 0.186 118.856 118.700 -0.051 0.000 2.166 228 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 228 N C 1.565 177.016 175.510 -0.099 0.000 1.019 228 N CA 1.172 54.208 53.050 -0.022 0.000 0.856 228 N CB -0.172 38.348 38.487 0.056 0.000 0.993 228 N HN 0.271 nan 8.380 nan 0.000 0.426 229 M N 0.066 119.459 119.600 -0.346 0.000 2.159 229 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 229 M C 0.953 177.087 176.300 -0.276 0.000 1.063 229 M CA 1.175 56.096 55.300 -0.631 0.000 1.110 229 M CB 0.061 32.208 32.600 -0.755 0.000 1.374 229 M HN 0.036 nan 8.290 nan 0.000 0.411 230 L N -0.745 120.394 121.223 -0.140 0.000 2.741 230 L HA 0.094 4.434 4.340 -0.000 0.000 0.237 230 L C 2.074 178.918 176.870 -0.043 0.000 1.178 230 L CA -0.151 54.643 54.840 -0.077 0.000 0.973 230 L CB -0.351 41.678 42.059 -0.050 0.000 1.255 230 L HN 0.290 nan 8.230 nan 0.000 0.498 231 S N -1.721 113.957 115.700 -0.038 0.000 2.428 231 S HA -0.080 4.389 4.470 -0.000 0.000 0.230 231 S C 1.252 175.852 174.600 0.001 0.000 1.014 231 S CA 0.171 58.364 58.200 -0.012 0.000 0.957 231 S CB -0.115 63.084 63.200 -0.002 0.000 0.784 231 S HN 0.349 nan 8.310 nan 0.000 0.499 232 S N 3.073 118.774 115.700 0.003 0.000 2.573 232 S HA 0.128 4.598 4.470 -0.000 0.000 0.297 232 S C -1.490 173.124 174.600 0.023 0.000 1.280 232 S CA -0.907 57.303 58.200 0.016 0.000 1.061 232 S CB 0.496 63.706 63.200 0.018 0.000 0.812 232 S HN 0.197 nan 8.310 nan 0.000 0.500 233 P HA -0.044 nan 4.420 nan 0.000 0.219 233 P C 0.734 178.067 177.300 0.055 0.000 1.146 233 P CA 0.858 63.981 63.100 0.037 0.000 0.808 233 P CB 0.026 31.746 31.700 0.034 0.000 0.779 234 N N -0.698 118.037 118.700 0.059 0.000 2.515 234 N HA 0.012 4.752 4.740 -0.000 0.000 0.185 234 N C 0.471 176.042 175.510 0.102 0.000 1.109 234 N CA 0.549 53.650 53.050 0.086 0.000 0.903 234 N CB -0.180 38.357 38.487 0.083 0.000 0.969 234 N HN 0.261 nan 8.380 nan 0.000 0.450 235 I N 1.549 122.158 120.570 0.064 0.000 2.330 235 I HA 0.163 4.332 4.170 -0.000 0.000 0.289 235 I C -0.199 175.939 176.117 0.034 0.000 1.001 235 I CA -0.831 60.493 61.300 0.040 0.000 1.193 235 I CB 1.047 39.045 38.000 -0.003 0.000 1.345 235 I HN -0.372 nan 8.210 nan 0.000 0.461 236 K N 6.135 126.551 120.400 0.027 0.000 2.201 236 K HA 0.509 4.828 4.320 -0.000 0.000 0.278 236 K C -0.621 175.932 176.600 -0.078 0.000 1.027 236 K CA -0.658 55.627 56.287 -0.002 0.000 0.909 236 K CB 2.188 34.706 32.500 0.031 0.000 1.062 236 K HN 0.270 nan 8.250 nan 0.000 0.465 237 V N 4.127 124.007 119.914 -0.057 0.000 2.384 237 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 237 V C -0.141 175.907 176.094 -0.077 0.000 1.020 237 V CA -0.716 61.537 62.300 -0.078 0.000 0.850 237 V CB 1.376 33.163 31.823 -0.059 0.000 0.987 237 V HN 0.713 nan 8.190 nan 0.000 0.436 238 M N 6.478 126.016 119.600 -0.104 0.000 2.134 238 M HA 0.606 5.086 4.480 -0.000 0.000 0.310 238 M C -1.595 174.646 176.300 -0.099 0.000 0.966 238 M CA -0.356 54.891 55.300 -0.089 0.000 0.922 238 M CB 1.172 33.712 32.600 -0.099 0.000 1.537 238 M HN 0.527 nan 8.290 nan 0.000 0.424 239 L N 3.750 124.922 121.223 -0.085 0.000 2.334 239 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 239 L C 0.668 177.486 176.870 -0.087 0.000 1.018 239 L CA -0.774 54.003 54.840 -0.106 0.000 0.811 239 L CB 1.349 43.345 42.059 -0.106 0.000 1.271 239 L HN 0.911 nan 8.230 nan 0.000 0.443 240 N N -0.225 118.412 118.700 -0.105 0.000 2.776 240 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 240 N C -1.058 174.416 175.510 -0.060 0.000 1.111 240 N CA 1.082 54.085 53.050 -0.078 0.000 0.711 240 N CB -0.683 37.771 38.487 -0.055 0.000 1.065 240 N HN 0.812 nan 8.380 nan 0.000 0.556 241 T N -0.156 114.356 114.554 -0.069 0.000 2.949 241 T HA 0.166 4.516 4.350 -0.000 0.000 0.300 241 T C -0.928 173.739 174.700 -0.055 0.000 0.988 241 T CA -0.784 61.284 62.100 -0.054 0.000 0.993 241 T CB 1.837 70.675 68.868 -0.051 0.000 0.984 241 T HN 0.095 nan 8.240 nan 0.000 0.442 242 D N 1.754 122.120 120.400 -0.057 0.000 2.389 242 D HA 0.033 4.672 4.640 -0.000 0.000 0.247 242 D C 1.197 177.446 176.300 -0.085 0.000 1.128 242 D CA -0.414 53.550 54.000 -0.061 0.000 0.884 242 D CB 0.775 41.514 40.800 -0.102 0.000 1.194 242 D HN 0.708 nan 8.370 nan 0.000 0.441 243 Y N 3.658 123.911 120.300 -0.078 0.000 2.315 243 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 243 Y C 1.860 177.692 175.900 -0.112 0.000 1.154 243 Y CA 1.065 59.099 58.100 -0.110 0.000 1.229 243 Y CB -0.252 38.156 38.460 -0.086 0.000 0.980 243 Y HN 0.307 nan 8.280 nan 0.000 0.540 244 R N 0.745 120.770 120.500 -0.791 0.000 2.235 244 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 244 R C 1.702 177.834 176.300 -0.279 0.000 1.059 244 R CA 1.239 56.968 56.100 -0.617 0.000 0.997 244 R CB -0.217 29.689 30.300 -0.657 0.000 0.884 244 R HN 0.590 nan 8.270 nan 0.000 0.462 245 E N 0.516 120.596 120.200 -0.200 0.000 2.358 245 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 245 E C 1.450 177.992 176.600 -0.097 0.000 1.010 245 E CA 0.871 57.221 56.400 -0.082 0.000 0.856 245 E CB 0.235 29.913 29.700 -0.036 0.000 0.795 245 E HN 0.502 nan 8.360 nan 0.000 0.504 246 I N -5.052 115.355 120.570 -0.272 0.000 4.439 246 I HA 0.383 4.553 4.170 -0.000 0.000 0.331 246 I C 1.875 177.612 176.117 -0.633 0.000 1.345 246 I CA -0.157 60.741 61.300 -0.670 0.000 1.193 246 I CB 0.616 38.378 38.000 -0.396 0.000 1.221 246 I HN -0.164 nan 8.210 nan 0.000 0.429 247 A N 1.445 124.108 122.820 -0.262 0.000 2.015 247 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 247 A C 1.717 179.289 177.584 -0.019 0.000 1.163 247 A CA 1.974 54.009 52.037 -0.003 0.000 0.646 247 A CB -0.540 18.523 19.000 0.104 0.000 0.806 247 A HN 0.432 nan 8.150 nan 0.000 0.448 248 D N -0.931 119.398 120.400 -0.118 0.000 2.224 248 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 248 D C 1.280 177.631 176.300 0.086 0.000 0.965 248 D CA 1.469 55.474 54.000 0.009 0.000 0.852 248 D CB -0.164 40.690 40.800 0.090 0.000 0.947 248 D HN 0.737 nan 8.370 nan 0.000 0.494 249 F N -1.408 118.586 119.950 0.073 0.000 2.789 249 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 249 F C 0.499 176.361 175.800 0.103 0.000 1.079 249 F CA -0.618 57.421 58.000 0.066 0.000 1.205 249 F CB -0.043 38.985 39.000 0.047 0.000 1.046 249 F HN -0.304 nan 8.300 nan 0.000 0.586 250 I N 4.294 124.808 120.570 -0.094 0.000 2.325 250 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 250 I C -2.381 173.888 176.117 0.254 0.000 1.019 250 I CA -1.894 59.490 61.300 0.139 0.000 1.302 250 I CB 0.689 38.741 38.000 0.086 0.000 1.401 250 I HN -0.197 nan 8.210 nan 0.000 0.485 251 P HA 0.219 nan 4.420 nan 0.000 0.276 251 P C -1.010 176.459 177.300 0.282 0.000 1.253 251 P CA 0.110 63.283 63.100 0.123 0.000 0.766 251 P CB 0.160 31.897 31.700 0.062 0.000 0.845 252 F N 0.233 120.240 119.950 0.096 0.000 2.626 252 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 252 F C 0.708 176.528 175.800 0.034 0.000 1.088 252 F CA -0.937 57.128 58.000 0.108 0.000 0.949 252 F CB 1.076 40.149 39.000 0.121 0.000 1.322 252 F HN -0.037 nan 8.300 nan 0.000 0.461 253 Q N 0.379 120.267 119.800 0.146 0.000 2.349 253 Q HA 0.154 4.494 4.340 -0.000 0.000 0.209 253 Q C -0.503 175.548 176.000 0.085 0.000 0.920 253 Q CA 1.025 56.835 55.803 0.012 0.000 0.901 253 Q CB 0.187 28.908 28.738 -0.029 0.000 1.021 253 Q HN 0.895 nan 8.270 nan 0.000 0.519 254 H N -1.280 117.830 119.070 0.067 0.000 3.012 254 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 254 H C -1.522 173.937 175.328 0.219 0.000 1.211 254 H CA -0.522 55.565 56.048 0.065 0.000 1.139 254 H CB 1.741 31.378 29.762 -0.209 0.000 1.838 254 H HN -0.038 nan 8.280 nan 0.000 0.550 255 M N 5.030 124.667 119.600 0.062 0.000 2.321 255 M HA 0.486 4.966 4.480 -0.000 0.000 0.315 255 M C -1.712 174.625 176.300 0.063 0.000 1.052 255 M CA -0.738 54.576 55.300 0.024 0.000 0.936 255 M CB 1.185 33.727 32.600 -0.096 0.000 1.639 255 M HN 0.572 nan 8.290 nan 0.000 0.433 256 I N 4.989 125.584 120.570 0.041 0.000 2.330 256 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 256 I C -1.553 174.460 176.117 -0.173 0.000 1.001 256 I CA -0.639 60.647 61.300 -0.023 0.000 1.193 256 I CB 1.239 39.260 38.000 0.035 0.000 1.345 256 I HN 0.623 nan 8.210 nan 0.000 0.461 257 Y N 5.747 125.760 120.300 -0.478 0.000 2.352 257 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 257 Y C 0.811 176.503 175.900 -0.346 0.000 0.992 257 Y CA -0.590 57.171 58.100 -0.565 0.000 1.100 257 Y CB 1.676 39.520 38.460 -1.026 0.000 1.192 257 Y HN 0.588 nan 8.280 nan 0.000 0.458 258 T N 1.385 115.453 114.554 -0.811 0.000 3.231 258 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 258 T C 0.511 174.832 174.700 -0.632 0.000 1.001 258 T CA 0.090 61.879 62.100 -0.518 0.000 0.920 258 T CB -0.491 68.218 68.868 -0.264 0.000 1.140 258 T HN 0.758 nan 8.240 nan 0.000 0.525 259 G N 2.021 110.056 108.800 -1.274 0.000 2.531 259 G HA2 0.638 4.598 3.960 -0.000 0.000 0.281 259 G HA3 0.638 4.598 3.960 -0.000 0.000 0.281 259 G C -2.899 171.871 174.900 -0.216 0.000 1.382 259 G CA -1.919 42.761 45.100 -0.700 0.000 1.045 259 G HN 0.180 nan 8.290 nan 0.000 0.533 260 P HA 0.142 nan 4.420 nan 0.000 0.268 260 P C 1.181 178.722 177.300 0.402 0.000 1.204 260 P CA -0.396 62.772 63.100 0.112 0.000 0.768 260 P CB 1.161 32.806 31.700 -0.092 0.000 0.842 261 V N 2.604 122.773 119.914 0.426 0.000 2.295 261 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 261 V C 1.974 178.107 176.094 0.065 0.000 1.049 261 V CA 2.389 64.908 62.300 0.365 0.000 1.024 261 V CB -1.520 30.491 31.823 0.315 0.000 0.648 261 V HN 0.518 nan 8.190 nan 0.000 0.447 262 D N 2.388 122.621 120.400 -0.279 0.000 2.116 262 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 262 D C 2.028 177.943 176.300 -0.642 0.000 0.998 262 D CA 2.051 55.630 54.000 -0.701 0.000 0.836 262 D CB -0.767 39.845 40.800 -0.313 0.000 0.951 262 D HN 0.470 nan 8.370 nan 0.000 0.449 263 A N -0.105 122.345 122.820 -0.616 0.000 1.933 263 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 263 A C 2.145 179.520 177.584 -0.349 0.000 1.175 263 A CA 1.211 52.760 52.037 -0.812 0.000 0.628 263 A CB -1.279 17.597 19.000 -0.208 0.000 0.814 263 A HN 0.278 nan 8.150 nan 0.000 0.444 264 F N -0.801 118.961 119.950 -0.314 0.000 2.216 264 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 264 F C 1.061 176.558 175.800 -0.505 0.000 1.085 264 F CA 1.297 58.998 58.000 -0.497 0.000 1.326 264 F CB -0.072 38.385 39.000 -0.906 0.000 1.027 264 F HN 0.192 nan 8.300 nan 0.000 0.497 265 F N 0.707 120.677 119.950 0.034 0.000 2.730 265 F HA 0.177 4.704 4.527 -0.000 0.000 0.295 265 F C 0.380 176.161 175.800 -0.032 0.000 1.143 265 F CA -0.381 57.657 58.000 0.064 0.000 1.367 265 F CB -0.404 38.781 39.000 0.309 0.000 0.970 265 F HN -0.125 nan 8.300 nan 0.000 0.514 266 D N 0.266 120.618 120.400 -0.080 0.000 2.708 266 D HA -0.281 4.359 4.640 -0.000 0.000 0.236 266 D C 0.120 176.526 176.300 0.176 0.000 1.146 266 D CA 0.773 54.760 54.000 -0.022 0.000 0.662 266 D CB -1.582 39.244 40.800 0.043 0.000 1.059 266 D HN 0.406 nan 8.370 nan 0.000 0.428 267 F N -2.813 117.282 119.950 0.242 0.000 3.079 267 F HA -0.384 4.143 4.527 -0.000 0.000 0.274 267 F C 2.392 178.340 175.800 0.247 0.000 0.940 267 F CA 0.679 58.853 58.000 0.290 0.000 0.932 267 F CB -2.684 36.426 39.000 0.183 0.000 0.891 267 F HN 0.471 nan 8.300 nan 0.000 0.722 268 C N -2.527 116.939 119.300 0.277 0.000 2.419 268 C HA -0.134 4.326 4.460 -0.000 0.000 0.283 268 C C 2.059 176.919 174.990 -0.215 0.000 1.373 268 C CA 1.050 60.041 59.018 -0.045 0.000 1.781 268 C CB -1.201 26.394 27.740 -0.242 0.000 1.886 268 C HN 0.565 nan 8.230 nan 0.000 0.520 269 Y N 1.989 122.316 120.300 0.046 0.000 2.467 269 Y HA 0.496 5.046 4.550 -0.000 0.000 0.250 269 Y C 1.490 177.445 175.900 0.092 0.000 1.155 269 Y CA 0.520 58.565 58.100 -0.092 0.000 1.249 269 Y CB -0.132 38.037 38.460 -0.484 0.000 1.146 269 Y HN 0.702 nan 8.280 nan 0.000 0.524 270 G N 0.415 109.449 108.800 0.390 0.000 2.423 270 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 270 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 270 G C -1.446 173.733 174.900 0.464 0.000 1.309 270 G CA -1.355 43.950 45.100 0.342 0.000 0.950 270 G HN -0.002 nan 8.290 nan 0.000 0.587 271 K N 0.423 121.012 120.400 0.315 0.000 2.338 271 K HA 0.513 4.833 4.320 -0.000 0.000 0.290 271 K C 0.599 177.367 176.600 0.281 0.000 1.069 271 K CA -0.478 56.005 56.287 0.326 0.000 0.941 271 K CB 0.370 32.951 32.500 0.136 0.000 1.023 271 K HN 0.538 nan 8.250 nan 0.000 0.477 272 L N 7.743 129.142 121.223 0.293 0.000 2.418 272 L HA 0.241 4.581 4.340 -0.000 0.000 0.274 272 L C -2.005 174.909 176.870 0.074 0.000 1.135 272 L CA -1.945 52.948 54.840 0.087 0.000 0.870 272 L CB 0.863 42.865 42.059 -0.095 0.000 1.154 272 L HN 0.583 nan 8.230 nan 0.000 0.462 273 P HA 0.104 nan 4.420 nan 0.000 0.271 273 P C -1.539 175.800 177.300 0.065 0.000 1.233 273 P CA 0.415 63.591 63.100 0.127 0.000 0.764 273 P CB 0.206 31.991 31.700 0.141 0.000 0.825 274 Y N 1.984 122.442 120.300 0.264 0.000 2.409 274 Y HA 0.535 5.085 4.550 -0.000 0.000 0.343 274 Y C 0.886 176.908 175.900 0.204 0.000 0.973 274 Y CA -0.989 57.257 58.100 0.242 0.000 1.064 274 Y CB 1.889 40.462 38.460 0.190 0.000 1.207 274 Y HN 0.157 nan 8.280 nan 0.000 0.452 275 R N 1.347 122.081 120.500 0.390 0.000 2.404 275 R HA 0.571 4.911 4.340 -0.000 0.000 0.291 275 R C -0.428 176.065 176.300 0.321 0.000 1.025 275 R CA -0.137 56.128 56.100 0.275 0.000 0.991 275 R CB 1.296 31.674 30.300 0.130 0.000 1.053 275 R HN 0.682 nan 8.270 nan 0.000 0.479 276 S N 2.704 118.546 115.700 0.236 0.000 2.759 276 S HA 0.761 5.231 4.470 -0.000 0.000 0.310 276 S C -1.268 173.513 174.600 0.301 0.000 1.123 276 S CA -0.741 57.643 58.200 0.307 0.000 0.959 276 S CB 0.661 63.954 63.200 0.156 0.000 1.172 276 S HN 0.430 nan 8.310 nan 0.000 0.539 277 L N 1.212 122.658 121.223 0.372 0.000 2.434 277 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 277 L C -0.729 176.044 176.870 -0.162 0.000 0.983 277 L CA -0.580 54.234 54.840 -0.044 0.000 0.820 277 L CB 2.240 44.046 42.059 -0.422 0.000 1.361 277 L HN 0.646 nan 8.230 nan 0.000 0.410 278 E N 1.421 121.472 120.200 -0.248 0.000 2.183 278 E HA 0.527 4.876 4.350 -0.000 0.000 0.271 278 E C -1.822 174.636 176.600 -0.236 0.000 0.919 278 E CA -0.599 55.720 56.400 -0.135 0.000 0.781 278 E CB 1.748 31.441 29.700 -0.010 0.000 1.140 278 E HN 0.289 nan 8.360 nan 0.000 0.402 279 F N 2.571 122.632 119.950 0.185 0.000 2.467 279 F HA 0.461 4.988 4.527 -0.000 0.000 0.336 279 F C 0.379 176.215 175.800 0.060 0.000 1.123 279 F CA -0.858 57.204 58.000 0.102 0.000 0.964 279 F CB 1.514 40.541 39.000 0.044 0.000 1.136 279 F HN 0.154 nan 8.300 nan 0.000 0.447 280 R N 3.121 123.761 120.500 0.233 0.000 2.320 280 R HA 0.311 4.651 4.340 -0.000 0.000 0.319 280 R C -0.802 175.561 176.300 0.105 0.000 0.969 280 R CA -0.680 55.525 56.100 0.176 0.000 0.857 280 R CB 0.766 31.186 30.300 0.201 0.000 1.160 280 R HN 0.648 nan 8.270 nan 0.000 0.491 281 H N 2.019 121.213 119.070 0.206 0.000 2.525 281 H HA 0.288 4.843 4.556 -0.000 0.000 0.339 281 H C -0.258 175.134 175.328 0.108 0.000 1.109 281 H CA -0.038 56.111 56.048 0.168 0.000 1.352 281 H CB 1.766 31.591 29.762 0.104 0.000 1.461 281 H HN 0.484 nan 8.280 nan 0.000 0.533 282 E N 0.721 121.042 120.200 0.202 0.000 2.356 282 E HA 0.289 4.638 4.350 -0.000 0.000 0.275 282 E C -1.055 175.499 176.600 -0.077 0.000 0.904 282 E CA -0.737 55.675 56.400 0.020 0.000 0.757 282 E CB 2.366 32.066 29.700 -0.001 0.000 1.232 282 E HN 0.421 nan 8.360 nan 0.000 0.442 283 T N 1.746 116.172 114.554 -0.213 0.000 2.792 283 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 283 T C -1.169 173.349 174.700 -0.304 0.000 0.990 283 T CA -0.658 61.341 62.100 -0.169 0.000 0.960 283 T CB 0.467 69.286 68.868 -0.082 0.000 0.939 283 T HN 0.328 nan 8.240 nan 0.000 0.439 284 H N 0.874 119.966 119.070 0.037 0.000 2.492 284 H HA 0.349 4.905 4.556 -0.000 0.000 0.345 284 H C -0.322 175.025 175.328 0.032 0.000 1.136 284 H CA -0.782 55.289 56.048 0.038 0.000 1.202 284 H CB 1.112 30.901 29.762 0.044 0.000 1.524 284 H HN 0.406 nan 8.280 nan 0.000 0.506 285 D N 1.857 122.350 120.400 0.156 0.000 2.688 285 D HA 0.116 4.755 4.640 -0.000 0.000 0.228 285 D C -0.559 175.807 176.300 0.110 0.000 1.116 285 D CA 0.374 54.441 54.000 0.110 0.000 1.023 285 D CB -0.246 40.614 40.800 0.100 0.000 1.100 285 D HN 0.515 nan 8.370 nan 0.000 0.487 286 T N -0.346 114.272 114.554 0.106 0.000 2.775 286 T HA 0.154 4.504 4.350 -0.000 0.000 0.320 286 T C 0.574 175.321 174.700 0.079 0.000 1.597 286 T CA -0.528 61.623 62.100 0.085 0.000 1.022 286 T CB 1.118 70.028 68.868 0.069 0.000 1.485 286 T HN 0.063 nan 8.240 nan 0.000 0.494 287 E N 0.337 120.576 120.200 0.065 0.000 2.158 287 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 287 E C 0.562 177.185 176.600 0.039 0.000 0.982 287 E CA 0.414 56.847 56.400 0.056 0.000 0.823 287 E CB 0.361 30.088 29.700 0.046 0.000 0.766 287 E HN 0.482 nan 8.360 nan 0.000 0.468 288 Q N 0.161 119.984 119.800 0.039 0.000 2.315 288 Q HA 0.233 4.573 4.340 -0.000 0.000 0.273 288 Q C -0.645 175.383 176.000 0.046 0.000 1.053 288 Q CA -0.243 55.588 55.803 0.047 0.000 0.817 288 Q CB 1.866 30.624 28.738 0.033 0.000 1.326 288 Q HN 0.100 nan 8.270 nan 0.000 0.423 289 L N 3.468 124.724 121.223 0.054 0.000 2.577 289 L HA 0.454 4.793 4.340 -0.000 0.000 0.225 289 L C -0.849 176.018 176.870 -0.005 0.000 1.053 289 L CA 0.584 55.418 54.840 -0.011 0.000 0.866 289 L CB 0.910 42.927 42.059 -0.070 0.000 1.132 289 L HN 0.585 nan 8.230 nan 0.000 0.486 290 L N -0.131 121.111 121.223 0.032 0.000 2.333 290 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 290 L C -1.705 175.169 176.870 0.006 0.000 1.010 290 L CA -1.802 53.011 54.840 -0.044 0.000 0.818 290 L CB 1.196 43.145 42.059 -0.184 0.000 1.306 290 L HN -0.242 nan 8.230 nan 0.000 0.430 291 P HA -0.049 nan 4.420 nan 0.000 0.219 291 P C 0.259 177.531 177.300 -0.047 0.000 1.150 291 P CA 0.928 64.024 63.100 -0.006 0.000 0.814 291 P CB 0.214 31.888 31.700 -0.043 0.000 0.787 292 T N -6.161 108.217 114.554 -0.294 0.000 2.693 292 T HA 0.549 4.899 4.350 -0.000 0.000 0.278 292 T C 1.481 175.696 174.700 -0.808 0.000 0.994 292 T CA -0.157 61.695 62.100 -0.413 0.000 1.033 292 T CB 0.722 69.428 68.868 -0.271 0.000 1.342 292 T HN -0.071 nan 8.240 nan 0.000 0.538 293 G N 0.109 108.639 108.800 -0.450 0.000 2.418 293 G HA2 0.272 4.231 3.960 -0.000 0.000 0.217 293 G HA3 0.272 4.231 3.960 -0.000 0.000 0.217 293 G C 0.325 175.098 174.900 -0.211 0.000 1.158 293 G CA 0.920 45.891 45.100 -0.215 0.000 0.771 293 G HN 0.893 nan 8.290 nan 0.000 0.545 294 T N -0.975 113.422 114.554 -0.261 0.000 2.933 294 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 294 T C -1.313 173.229 174.700 -0.263 0.000 1.092 294 T CA -0.463 61.505 62.100 -0.219 0.000 1.008 294 T CB 2.874 71.685 68.868 -0.096 0.000 1.102 294 T HN -0.066 nan 8.240 nan 0.000 0.469 295 V N 3.539 123.310 119.914 -0.238 0.000 2.407 295 V HA 0.446 4.565 4.120 -0.000 0.000 0.291 295 V C -0.377 175.541 176.094 -0.294 0.000 1.018 295 V CA -1.015 61.111 62.300 -0.292 0.000 0.842 295 V CB 1.620 33.256 31.823 -0.312 0.000 0.996 295 V HN 0.741 nan 8.190 nan 0.000 0.426 296 N N 2.948 121.481 118.700 -0.279 0.000 2.530 296 N HA 0.413 5.153 4.740 -0.000 0.000 0.277 296 N C -1.009 174.349 175.510 -0.254 0.000 1.168 296 N CA -0.098 52.886 53.050 -0.110 0.000 0.979 296 N CB 0.813 39.247 38.487 -0.089 0.000 1.141 296 N HN 0.581 nan 8.380 nan 0.000 0.459 297 Y N 1.223 121.636 120.300 0.187 0.000 2.837 297 Y HA 0.304 4.854 4.550 -0.000 0.000 0.356 297 Y C -1.545 174.426 175.900 0.118 0.000 1.035 297 Y CA -1.592 56.593 58.100 0.142 0.000 1.165 297 Y CB 1.550 40.128 38.460 0.196 0.000 1.147 297 Y HN 0.547 nan 8.280 nan 0.000 0.628 298 P HA -0.099 nan 4.420 nan 0.000 0.218 298 P C 0.472 177.799 177.300 0.045 0.000 1.149 298 P CA 1.560 64.748 63.100 0.148 0.000 0.817 298 P CB 0.459 32.143 31.700 -0.027 0.000 0.785 299 N N -1.672 117.039 118.700 0.017 0.000 2.143 299 N HA 0.107 4.847 4.740 -0.000 0.000 0.222 299 N C -0.384 175.091 175.510 -0.059 0.000 1.264 299 N CA 0.238 53.266 53.050 -0.037 0.000 0.897 299 N CB 0.991 39.432 38.487 -0.077 0.000 1.092 299 N HN 0.175 nan 8.380 nan 0.000 0.516 300 D N 0.007 120.394 120.400 -0.023 0.000 2.581 300 D HA 0.349 4.989 4.640 -0.000 0.000 0.232 300 D C -0.479 175.690 176.300 -0.218 0.000 1.143 300 D CA -0.187 53.695 54.000 -0.197 0.000 0.881 300 D CB 2.049 42.710 40.800 -0.231 0.000 1.500 300 D HN -0.182 nan 8.370 nan 0.000 0.458 301 Y N -0.604 119.497 120.300 -0.332 0.000 2.503 301 Y HA -0.256 4.293 4.550 -0.000 0.000 0.022 301 Y C 1.013 176.594 175.900 -0.531 0.000 1.698 301 Y CA 0.199 57.939 58.100 -0.600 0.000 1.422 301 Y CB -1.022 36.698 38.460 -1.234 0.000 2.067 301 Y HN 0.516 nan 8.280 nan 0.000 0.253 302 A N 0.228 122.824 122.820 -0.374 0.000 1.984 302 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 302 A C 0.274 177.695 177.584 -0.272 0.000 1.173 302 A CA 1.133 53.064 52.037 -0.177 0.000 0.673 302 A CB -0.525 18.530 19.000 0.091 0.000 0.830 302 A HN 0.653 nan 8.150 nan 0.000 0.453 303 Y N -1.099 118.985 120.300 -0.361 0.000 2.300 303 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 303 Y C 1.469 177.215 175.900 -0.256 0.000 1.270 303 Y CA -0.261 57.483 58.100 -0.592 0.000 1.352 303 Y CB -0.158 37.793 38.460 -0.848 0.000 1.286 303 Y HN 0.035 nan 8.280 nan 0.000 0.536 304 T N -1.453 113.079 114.554 -0.037 0.000 3.035 304 T HA 0.214 4.564 4.350 -0.000 0.000 0.259 304 T C 0.205 175.051 174.700 0.243 0.000 1.078 304 T CA 0.380 62.437 62.100 -0.073 0.000 1.132 304 T CB -0.178 68.458 68.868 -0.386 0.000 0.900 304 T HN 0.846 nan 8.240 nan 0.000 0.480 305 R N -0.282 120.365 120.500 0.244 0.000 2.687 305 R HA 0.620 4.959 4.340 -0.000 0.000 0.265 305 R C -2.208 174.069 176.300 -0.038 0.000 1.048 305 R CA -1.053 55.175 56.100 0.214 0.000 0.884 305 R CB 1.246 31.624 30.300 0.129 0.000 1.258 305 R HN 0.014 nan 8.270 nan 0.000 0.469 306 V N 0.748 120.578 119.914 -0.139 0.000 2.581 306 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 306 V C -0.176 175.690 176.094 -0.381 0.000 1.041 306 V CA -0.782 61.206 62.300 -0.519 0.000 0.907 306 V CB 1.787 33.205 31.823 -0.675 0.000 0.994 306 V HN 0.831 nan 8.190 nan 0.000 0.442 307 S N 1.878 117.300 115.700 -0.463 0.000 2.548 307 S HA 0.538 5.007 4.470 -0.000 0.000 0.286 307 S C -0.787 173.484 174.600 -0.549 0.000 1.098 307 S CA -0.669 57.263 58.200 -0.448 0.000 0.930 307 S CB 1.960 64.891 63.200 -0.448 0.000 1.070 307 S HN 0.880 nan 8.310 nan 0.000 0.480 308 E N 1.848 121.796 120.200 -0.420 0.000 2.207 308 E HA 0.334 4.684 4.350 -0.000 0.000 0.250 308 E C -0.348 176.159 176.600 -0.155 0.000 0.890 308 E CA -0.415 55.837 56.400 -0.246 0.000 0.749 308 E CB 0.357 30.049 29.700 -0.014 0.000 1.193 308 E HN 0.597 nan 8.360 nan 0.000 0.423 309 F N 3.114 123.046 119.950 -0.030 0.000 2.161 309 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 309 F C 2.082 177.825 175.800 -0.095 0.000 1.089 309 F CA 1.010 58.941 58.000 -0.115 0.000 1.282 309 F CB -0.018 38.840 39.000 -0.237 0.000 1.010 309 F HN 0.436 nan 8.300 nan 0.000 0.485 310 K N -0.521 119.940 120.400 0.102 0.000 2.160 310 K HA -0.208 4.111 4.320 -0.000 0.000 0.206 310 K C 1.843 178.422 176.600 -0.034 0.000 1.047 310 K CA 1.410 57.701 56.287 0.007 0.000 0.930 310 K CB -0.409 32.080 32.500 -0.018 0.000 0.720 310 K HN 0.433 nan 8.250 nan 0.000 0.450 311 H N 0.185 119.232 119.070 -0.038 0.000 2.352 311 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 311 H C 2.156 177.354 175.328 -0.217 0.000 1.097 311 H CA 1.540 57.568 56.048 -0.033 0.000 1.311 311 H CB -0.015 29.767 29.762 0.035 0.000 1.377 311 H HN 0.196 nan 8.280 nan 0.000 0.504 312 I N 0.457 120.952 120.570 -0.125 0.000 2.480 312 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 312 I C 2.613 178.518 176.117 -0.354 0.000 1.124 312 I CA 1.437 62.463 61.300 -0.457 0.000 1.444 312 I CB -0.078 37.894 38.000 -0.045 0.000 1.098 312 I HN 0.272 nan 8.210 nan 0.000 0.428 313 T N -2.329 112.138 114.554 -0.145 0.000 3.054 313 T HA 0.199 4.549 4.350 -0.000 0.000 0.259 313 T C 1.685 176.334 174.700 -0.084 0.000 1.092 313 T CA 0.577 62.617 62.100 -0.099 0.000 1.121 313 T CB 0.282 69.091 68.868 -0.099 0.000 0.912 313 T HN 0.477 nan 8.240 nan 0.000 0.489 314 G N 1.211 109.961 108.800 -0.084 0.000 2.148 314 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.254 314 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.254 314 G C -0.143 174.747 174.900 -0.017 0.000 0.981 314 G CA 0.298 45.373 45.100 -0.042 0.000 0.670 314 G HN 0.887 nan 8.290 nan 0.000 0.528 315 Q N -0.067 119.722 119.800 -0.019 0.000 2.364 315 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 315 Q C 0.659 176.685 176.000 0.044 0.000 0.999 315 Q CA -0.411 55.404 55.803 0.020 0.000 0.886 315 Q CB 0.409 29.149 28.738 0.004 0.000 1.243 315 Q HN 0.514 nan 8.270 nan 0.000 0.415 316 R N 3.097 123.644 120.500 0.079 0.000 2.312 316 R HA 0.306 4.646 4.340 -0.000 0.000 0.311 316 R C -1.286 175.121 176.300 0.179 0.000 1.004 316 R CA -0.277 55.879 56.100 0.093 0.000 0.902 316 R CB 0.826 31.165 30.300 0.065 0.000 1.073 316 R HN 0.742 nan 8.270 nan 0.000 0.457 317 H N 2.484 121.581 119.070 0.044 0.000 3.060 317 H HA 0.046 4.602 4.556 -0.000 0.000 0.330 317 H C -0.015 175.354 175.328 0.068 0.000 1.305 317 H CA -0.469 55.617 56.048 0.064 0.000 1.209 317 H CB 1.162 30.926 29.762 0.003 0.000 1.913 317 H HN 0.950 nan 8.280 nan 0.000 0.534 318 H N 1.286 120.226 119.070 -0.217 0.000 2.529 318 H HA 0.155 4.711 4.556 -0.000 0.000 0.277 318 H C -0.328 175.062 175.328 0.103 0.000 0.999 318 H CA 0.144 56.159 56.048 -0.055 0.000 1.256 318 H CB 0.950 30.642 29.762 -0.117 0.000 1.402 318 H HN 0.428 nan 8.280 nan 0.000 0.566 319 Q N 0.186 119.965 119.800 -0.035 0.000 2.572 319 Q HA 0.519 4.859 4.340 -0.000 0.000 0.284 319 Q C -0.787 175.271 176.000 0.097 0.000 1.091 319 Q CA -0.954 54.872 55.803 0.038 0.000 0.840 319 Q CB 2.510 31.211 28.738 -0.062 0.000 1.433 319 Q HN 0.102 nan 8.270 nan 0.000 0.471 320 T N -0.360 114.230 114.554 0.060 0.000 2.903 320 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 320 T C -1.316 173.424 174.700 0.066 0.000 1.093 320 T CA -0.399 61.733 62.100 0.053 0.000 1.002 320 T CB 1.642 70.562 68.868 0.087 0.000 1.127 320 T HN 0.449 nan 8.240 nan 0.000 0.488 321 S N 1.528 117.269 115.700 0.070 0.000 2.513 321 S HA 0.816 5.286 4.470 -0.000 0.000 0.299 321 S C -0.490 174.223 174.600 0.189 0.000 1.087 321 S CA -0.654 57.621 58.200 0.125 0.000 1.012 321 S CB 1.464 64.718 63.200 0.090 0.000 1.044 321 S HN 0.892 nan 8.310 nan 0.000 0.485 322 V N 0.250 120.265 119.914 0.168 0.000 3.102 322 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 322 V C -0.874 175.242 176.094 0.036 0.000 1.135 322 V CA -0.789 61.506 62.300 -0.009 0.000 1.022 322 V CB 1.753 33.528 31.823 -0.080 0.000 1.056 322 V HN 0.628 nan 8.190 nan 0.000 0.436 323 V N 2.177 121.964 119.914 -0.212 0.000 2.686 323 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 323 V C -1.690 174.216 176.094 -0.313 0.000 1.065 323 V CA -0.422 61.783 62.300 -0.159 0.000 0.894 323 V CB 2.000 33.767 31.823 -0.094 0.000 1.004 323 V HN 0.896 nan 8.190 nan 0.000 0.424 324 Y N 3.856 124.059 120.300 -0.162 0.000 2.330 324 Y HA 0.583 5.132 4.550 -0.000 0.000 0.336 324 Y C 0.487 176.316 175.900 -0.118 0.000 1.036 324 Y CA -0.454 57.474 58.100 -0.286 0.000 1.125 324 Y CB 1.662 39.816 38.460 -0.510 0.000 1.194 324 Y HN 0.570 nan 8.280 nan 0.000 0.469 325 E N 2.950 123.115 120.200 -0.059 0.000 2.151 325 E HA 0.285 4.635 4.350 -0.000 0.000 0.275 325 E C -1.671 174.813 176.600 -0.194 0.000 0.936 325 E CA -0.756 55.611 56.400 -0.054 0.000 0.777 325 E CB 1.133 30.833 29.700 0.000 0.000 1.108 325 E HN 0.491 nan 8.360 nan 0.000 0.401 326 Y N 2.822 123.069 120.300 -0.087 0.000 2.334 326 Y HA 0.279 4.829 4.550 -0.000 0.000 0.336 326 Y C -2.213 173.610 175.900 -0.128 0.000 0.960 326 Y CA -2.967 55.098 58.100 -0.058 0.000 1.164 326 Y CB 1.161 39.609 38.460 -0.021 0.000 1.155 326 Y HN 0.386 nan 8.280 nan 0.000 0.478 327 P HA 0.154 nan 4.420 nan 0.000 0.267 327 P C -0.369 176.927 177.300 -0.006 0.000 1.205 327 P CA -0.021 63.030 63.100 -0.082 0.000 0.765 327 P CB 0.688 32.285 31.700 -0.173 0.000 0.828 328 R N 2.277 122.784 120.500 0.012 0.000 2.750 328 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 328 R C 0.866 177.199 176.300 0.055 0.000 0.972 328 R CA -0.888 55.237 56.100 0.041 0.000 0.912 328 R CB 1.780 32.115 30.300 0.058 0.000 1.187 328 R HN 0.364 nan 8.270 nan 0.000 0.464 329 A N 1.750 124.604 122.820 0.056 0.000 1.898 329 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 329 A C 0.250 177.883 177.584 0.083 0.000 1.183 329 A CA 1.142 53.223 52.037 0.072 0.000 0.622 329 A CB 0.077 19.114 19.000 0.061 0.000 0.824 329 A HN 0.639 nan 8.150 nan 0.000 0.444 330 E N -2.594 117.646 120.200 0.067 0.000 2.249 330 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 330 E C 0.174 176.811 176.600 0.061 0.000 0.950 330 E CA 0.402 56.840 56.400 0.063 0.000 0.827 330 E CB 1.762 31.489 29.700 0.045 0.000 1.220 330 E HN 0.730 nan 8.360 nan 0.000 0.411 331 G N 1.148 109.977 108.800 0.047 0.000 2.316 331 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.349 331 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.349 331 G C -1.392 173.486 174.900 -0.036 0.000 1.274 331 G CA -1.036 44.084 45.100 0.032 0.000 1.018 331 G HN 0.487 nan 8.290 nan 0.000 0.486 332 D N 2.179 122.513 120.400 -0.110 0.000 2.488 332 D HA 0.427 5.067 4.640 -0.000 0.000 0.238 332 D C -1.966 173.992 176.300 -0.571 0.000 1.138 332 D CA 0.013 53.813 54.000 -0.334 0.000 0.873 332 D CB 0.903 41.461 40.800 -0.403 0.000 1.183 332 D HN 0.206 nan 8.370 nan 0.000 0.458 333 P HA 0.129 nan 4.420 nan 0.000 0.282 333 P C -0.462 176.580 177.300 -0.430 0.000 1.274 333 P CA 0.130 63.012 63.100 -0.363 0.000 0.770 333 P CB 0.231 31.589 31.700 -0.571 0.000 0.867 334 Y N 1.139 121.481 120.300 0.072 0.000 2.589 334 Y HA 0.245 4.795 4.550 -0.000 0.000 0.271 334 Y C 0.276 176.036 175.900 -0.233 0.000 1.107 334 Y CA -0.067 57.989 58.100 -0.073 0.000 1.273 334 Y CB 0.448 38.881 38.460 -0.045 0.000 1.266 334 Y HN 0.209 nan 8.280 nan 0.000 0.504 335 Y N 0.835 121.268 120.300 0.222 0.000 2.391 335 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 335 Y C -2.639 173.352 175.900 0.152 0.000 0.965 335 Y CA -3.465 54.689 58.100 0.090 0.000 1.067 335 Y CB 1.218 39.646 38.460 -0.053 0.000 1.199 335 Y HN -0.210 nan 8.280 nan 0.000 0.450 336 P HA 0.114 nan 4.420 nan 0.000 0.272 336 P C -0.844 176.356 177.300 -0.167 0.000 1.230 336 P CA -0.263 62.567 63.100 -0.449 0.000 0.788 336 P CB 0.810 31.907 31.700 -1.004 0.000 0.949 337 V N 3.323 123.142 119.914 -0.159 0.000 2.239 337 V HA 0.235 4.355 4.120 -0.000 0.000 0.267 337 V C -2.256 173.777 176.094 -0.102 0.000 1.056 337 V CA -1.860 60.426 62.300 -0.023 0.000 0.830 337 V CB 0.742 32.656 31.823 0.151 0.000 1.090 337 V HN 0.480 nan 8.190 nan 0.000 0.459 338 P HA 0.276 nan 4.420 nan 0.000 0.269 338 P C -0.260 176.984 177.300 -0.094 0.000 1.263 338 P CA 0.205 63.241 63.100 -0.106 0.000 0.813 338 P CB 0.151 31.796 31.700 -0.091 0.000 0.868 339 R N 2.809 123.304 120.500 -0.009 0.000 2.690 339 R HA 0.436 4.776 4.340 -0.000 0.000 0.269 339 R C -2.784 173.532 176.300 0.027 0.000 1.037 339 R CA -1.929 54.165 56.100 -0.010 0.000 0.877 339 R CB -0.128 30.159 30.300 -0.021 0.000 1.255 339 R HN -0.094 nan 8.270 nan 0.000 0.467 340 P HA -0.273 nan 4.420 nan 0.000 0.216 340 P C 0.705 178.020 177.300 0.026 0.000 1.157 340 P CA 1.675 64.787 63.100 0.020 0.000 0.880 340 P CB 0.108 31.812 31.700 0.008 0.000 0.791 341 E N -1.045 119.171 120.200 0.026 0.000 2.204 341 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 341 E C 1.275 177.897 176.600 0.036 0.000 0.989 341 E CA 1.090 57.505 56.400 0.026 0.000 0.824 341 E CB -1.071 28.646 29.700 0.028 0.000 0.756 341 E HN 0.326 nan 8.360 nan 0.000 0.477 342 N N 1.415 120.151 118.700 0.061 0.000 2.368 342 N HA 0.061 4.801 4.740 -0.000 0.000 0.176 342 N C 1.769 177.323 175.510 0.074 0.000 1.021 342 N CA 1.378 54.472 53.050 0.074 0.000 0.888 342 N CB -0.269 38.319 38.487 0.168 0.000 0.995 342 N HN 0.275 nan 8.380 nan 0.000 0.437 343 A N 0.812 123.704 122.820 0.120 0.000 2.067 343 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 343 A C 2.137 179.770 177.584 0.082 0.000 1.158 343 A CA 1.443 53.567 52.037 0.145 0.000 0.661 343 A CB -0.350 18.723 19.000 0.121 0.000 0.801 343 A HN 0.338 nan 8.150 nan 0.000 0.452 344 E N -0.088 120.128 120.200 0.027 0.000 2.072 344 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 344 E C 1.851 178.406 176.600 -0.075 0.000 0.982 344 E CA 0.940 57.323 56.400 -0.028 0.000 0.803 344 E CB -0.270 29.414 29.700 -0.028 0.000 0.755 344 E HN 0.512 nan 8.360 nan 0.000 0.453 345 L N -0.116 121.080 121.223 -0.045 0.000 2.072 345 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 345 L C 2.243 179.090 176.870 -0.038 0.000 1.079 345 L CA 1.457 56.263 54.840 -0.057 0.000 0.752 345 L CB -0.375 41.701 42.059 0.029 0.000 0.906 345 L HN 0.343 nan 8.230 nan 0.000 0.436 346 Y N 1.039 121.253 120.300 -0.144 0.000 2.274 346 Y HA -0.311 4.239 4.550 -0.000 0.000 0.290 346 Y C 2.434 178.284 175.900 -0.083 0.000 1.145 346 Y CA 1.699 59.722 58.100 -0.129 0.000 1.203 346 Y CB -0.160 38.136 38.460 -0.273 0.000 0.984 346 Y HN 0.020 nan 8.280 nan 0.000 0.533 347 K N 0.888 121.130 120.400 -0.263 0.000 2.074 347 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 347 K C 1.906 178.233 176.600 -0.455 0.000 1.048 347 K CA 1.977 58.064 56.287 -0.334 0.000 0.926 347 K CB -0.109 32.277 32.500 -0.190 0.000 0.713 347 K HN 0.279 nan 8.250 nan 0.000 0.444 348 K N -0.901 119.177 120.400 -0.535 0.000 2.062 348 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 348 K C 2.373 178.559 176.600 -0.691 0.000 1.051 348 K CA 1.528 57.337 56.287 -0.796 0.000 0.941 348 K CB -0.613 31.026 32.500 -1.434 0.000 0.719 348 K HN 0.300 nan 8.250 nan 0.000 0.440 349 Y N 1.940 121.963 120.300 -0.462 0.000 2.293 349 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 349 Y C 2.701 178.271 175.900 -0.550 0.000 1.137 349 Y CA 1.214 59.089 58.100 -0.376 0.000 1.202 349 Y CB -0.052 38.325 38.460 -0.138 0.000 0.990 349 Y HN 0.256 nan 8.280 nan 0.000 0.537 350 E N 0.318 120.144 120.200 -0.622 0.000 2.110 350 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 350 E C 2.298 178.677 176.600 -0.368 0.000 0.988 350 E CA 0.946 56.985 56.400 -0.602 0.000 0.804 350 E CB -0.132 29.106 29.700 -0.770 0.000 0.745 350 E HN 0.439 nan 8.360 nan 0.000 0.458 351 A N 1.033 123.643 122.820 -0.349 0.000 1.873 351 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 351 A C 2.187 179.636 177.584 -0.225 0.000 1.186 351 A CA 1.104 52.993 52.037 -0.245 0.000 0.616 351 A CB -0.653 18.206 19.000 -0.235 0.000 0.823 351 A HN 0.292 nan 8.150 nan 0.000 0.442 352 L N -0.745 120.279 121.223 -0.331 0.000 2.012 352 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 352 L C 3.120 179.866 176.870 -0.207 0.000 1.073 352 L CA 1.260 55.865 54.840 -0.391 0.000 0.748 352 L CB -0.742 40.729 42.059 -0.980 0.000 0.891 352 L HN 0.451 nan 8.230 nan 0.000 0.431 353 A N -0.120 122.515 122.820 -0.308 0.000 1.933 353 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 353 A C 1.918 179.463 177.584 -0.066 0.000 1.175 353 A CA 2.002 53.843 52.037 -0.327 0.000 0.628 353 A CB -0.503 17.883 19.000 -1.024 0.000 0.814 353 A HN 0.372 nan 8.150 nan 0.000 0.444 354 D N 0.059 120.413 120.400 -0.076 0.000 2.117 354 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 354 D C 2.120 178.456 176.300 0.059 0.000 0.987 354 D CA 1.538 55.546 54.000 0.013 0.000 0.829 354 D CB -0.395 40.392 40.800 -0.021 0.000 0.961 354 D HN 0.435 nan 8.370 nan 0.000 0.460 355 A N 0.686 123.529 122.820 0.038 0.000 2.119 355 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 355 A C 1.364 179.026 177.584 0.130 0.000 1.153 355 A CA 0.691 52.767 52.037 0.064 0.000 0.692 355 A CB -0.362 18.656 19.000 0.030 0.000 0.799 355 A HN 0.179 nan 8.150 nan 0.000 0.458 356 A N 0.249 123.193 122.820 0.207 0.000 2.505 356 A HA 0.254 4.574 4.320 -0.000 0.000 0.271 356 A C 0.989 178.692 177.584 0.199 0.000 1.112 356 A CA 0.125 52.332 52.037 0.283 0.000 0.781 356 A CB -0.134 19.155 19.000 0.482 0.000 1.059 356 A HN 0.636 nan 8.150 nan 0.000 0.508 357 Q N 1.551 121.438 119.800 0.144 0.000 1.927 357 Q HA -0.161 4.179 4.340 -0.000 0.000 0.210 357 Q C 0.091 176.136 176.000 0.075 0.000 1.001 357 Q CA 1.890 57.755 55.803 0.103 0.000 0.862 357 Q CB 0.018 28.801 28.738 0.074 0.000 0.934 357 Q HN 0.808 nan 8.270 nan 0.000 0.420 358 D N 0.060 120.449 120.400 -0.017 0.000 2.894 358 D HA 0.183 4.823 4.640 -0.000 0.000 0.248 358 D C -1.195 174.769 176.300 -0.560 0.000 1.291 358 D CA 0.167 54.002 54.000 -0.275 0.000 0.840 358 D CB 0.726 41.425 40.800 -0.169 0.000 1.044 358 D HN -0.070 nan 8.370 nan 0.000 0.484 359 V N 0.384 120.140 119.914 -0.263 0.000 2.623 359 V HA 0.307 4.426 4.120 -0.000 0.000 0.304 359 V C 0.158 176.261 176.094 0.016 0.000 1.054 359 V CA -0.607 61.554 62.300 -0.232 0.000 0.882 359 V CB 2.395 34.088 31.823 -0.217 0.000 1.002 359 V HN -0.058 nan 8.190 nan 0.000 0.424 360 T N 5.217 119.796 114.554 0.042 0.000 2.779 360 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 360 T C -0.765 173.934 174.700 -0.001 0.000 0.987 360 T CA -0.113 62.110 62.100 0.206 0.000 0.966 360 T CB 0.622 69.676 68.868 0.310 0.000 0.933 360 T HN 0.287 nan 8.240 nan 0.000 0.442 361 F N 2.558 122.556 119.950 0.079 0.000 2.420 361 F HA 0.710 5.237 4.527 -0.000 0.000 0.342 361 F C 0.310 176.165 175.800 0.092 0.000 1.113 361 F CA -0.855 57.191 58.000 0.078 0.000 1.059 361 F CB 1.414 40.478 39.000 0.106 0.000 1.128 361 F HN 0.238 nan 8.300 nan 0.000 0.475 362 V N 2.289 122.315 119.914 0.186 0.000 3.048 362 V HA 0.919 5.038 4.120 -0.000 0.000 0.303 362 V C -0.494 175.658 176.094 0.097 0.000 1.214 362 V CA 0.215 62.602 62.300 0.145 0.000 0.984 362 V CB 1.536 33.426 31.823 0.112 0.000 1.054 362 V HN 1.283 nan 8.190 nan 0.000 0.430 363 G N 4.481 113.358 108.800 0.129 0.000 2.555 363 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 363 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 363 G C 0.159 175.121 174.900 0.104 0.000 1.275 363 G CA 0.346 45.518 45.100 0.121 0.000 0.871 363 G HN 1.403 nan 8.290 nan 0.000 0.603 364 R N -0.321 120.249 120.500 0.117 0.000 2.094 364 R HA -0.075 4.264 4.340 -0.000 0.000 0.239 364 R C 2.394 178.734 176.300 0.066 0.000 1.137 364 R CA 2.345 58.491 56.100 0.078 0.000 0.943 364 R CB -0.406 29.970 30.300 0.125 0.000 0.850 364 R HN 0.567 nan 8.270 nan 0.000 0.433 365 L N -0.151 121.117 121.223 0.076 0.000 2.072 365 L HA 0.007 4.346 4.340 -0.000 0.000 0.205 365 L C 2.746 179.755 176.870 0.231 0.000 1.079 365 L CA 1.062 55.980 54.840 0.130 0.000 0.752 365 L CB -0.496 41.517 42.059 -0.077 0.000 0.906 365 L HN 0.320 nan 8.230 nan 0.000 0.436 366 A N -0.034 122.882 122.820 0.160 0.000 2.014 366 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 366 A C 2.131 179.928 177.584 0.355 0.000 1.163 366 A CA 1.787 54.008 52.037 0.306 0.000 0.652 366 A CB -0.592 18.562 19.000 0.257 0.000 0.808 366 A HN 0.485 nan 8.150 nan 0.000 0.449 367 T N -7.116 107.560 114.554 0.203 0.000 3.134 367 T HA 0.200 4.550 4.350 -0.000 0.000 0.260 367 T C 0.312 174.885 174.700 -0.212 0.000 1.027 367 T CA 0.077 62.246 62.100 0.114 0.000 0.913 367 T CB -0.456 68.470 68.868 0.097 0.000 1.046 367 T HN 0.559 nan 8.240 nan 0.000 0.553 368 Y N 2.422 122.545 120.300 -0.296 0.000 3.168 368 Y HA -0.241 4.308 4.550 -0.000 0.000 0.207 368 Y C -0.423 175.259 175.900 -0.362 0.000 1.280 368 Y CA -0.072 57.787 58.100 -0.400 0.000 1.235 368 Y CB -1.542 36.399 38.460 -0.866 0.000 1.370 368 Y HN 0.383 nan 8.280 nan 0.000 0.537 369 R N 1.062 121.358 120.500 -0.340 0.000 2.445 369 R HA 0.216 4.556 4.340 -0.000 0.000 0.308 369 R C -0.530 175.657 176.300 -0.190 0.000 0.961 369 R CA -1.049 54.784 56.100 -0.445 0.000 0.862 369 R CB 0.925 30.584 30.300 -1.068 0.000 1.144 369 R HN 0.206 nan 8.270 nan 0.000 0.447 370 Y N 4.216 124.426 120.300 -0.150 0.000 2.518 370 Y HA 0.057 4.607 4.550 -0.000 0.000 0.337 370 Y C -0.939 175.112 175.900 0.252 0.000 1.261 370 Y CA -0.504 57.645 58.100 0.082 0.000 1.856 370 Y CB -0.508 38.035 38.460 0.137 0.000 1.798 370 Y HN 0.317 nan 8.280 nan 0.000 0.440 371 Y N 2.198 122.671 120.300 0.289 0.000 2.361 371 Y HA 0.306 4.855 4.550 -0.000 0.000 0.332 371 Y C 0.524 176.490 175.900 0.111 0.000 1.101 371 Y CA -1.657 56.526 58.100 0.137 0.000 1.137 371 Y CB 0.937 39.450 38.460 0.087 0.000 1.207 371 Y HN 0.344 nan 8.280 nan 0.000 0.463 372 N N 2.213 120.976 118.700 0.105 0.000 2.434 372 N HA 0.229 4.969 4.740 -0.000 0.000 0.266 372 N C 1.261 176.685 175.510 -0.143 0.000 1.223 372 N CA -0.311 52.716 53.050 -0.038 0.000 0.972 372 N CB 0.682 39.061 38.487 -0.180 0.000 1.207 372 N HN 0.649 nan 8.380 nan 0.000 0.525 373 M N 0.355 119.826 119.600 -0.214 0.000 2.082 373 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 373 M C 1.396 177.460 176.300 -0.393 0.000 1.069 373 M CA 1.705 56.786 55.300 -0.365 0.000 1.102 373 M CB -0.360 32.034 32.600 -0.343 0.000 1.336 373 M HN 0.582 nan 8.290 nan 0.000 0.404 374 D N -0.196 119.971 120.400 -0.388 0.000 2.178 374 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 374 D C 1.632 177.788 176.300 -0.239 0.000 0.980 374 D CA 1.417 55.257 54.000 -0.267 0.000 0.842 374 D CB -0.590 39.945 40.800 -0.443 0.000 0.948 374 D HN 0.527 nan 8.370 nan 0.000 0.472 375 Q N 0.172 119.777 119.800 -0.326 0.000 2.123 375 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 375 Q C 2.607 178.408 176.000 -0.333 0.000 0.966 375 Q CA 0.863 56.392 55.803 -0.457 0.000 0.845 375 Q CB 0.191 28.436 28.738 -0.820 0.000 0.907 375 Q HN 0.200 nan 8.270 nan 0.000 0.439 376 V N 0.282 120.112 119.914 -0.140 0.000 2.358 376 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 376 V C 2.231 178.352 176.094 0.045 0.000 1.047 376 V CA 1.192 63.533 62.300 0.067 0.000 1.035 376 V CB -0.338 31.570 31.823 0.143 0.000 0.658 376 V HN 0.165 nan 8.190 nan 0.000 0.452 377 V N 0.562 120.465 119.914 -0.018 0.000 2.287 377 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 377 V C 2.736 178.811 176.094 -0.033 0.000 1.053 377 V CA 2.223 64.536 62.300 0.023 0.000 1.027 377 V CB -1.186 30.669 31.823 0.053 0.000 0.646 377 V HN 0.565 nan 8.190 nan 0.000 0.447 378 A N -1.003 121.783 122.820 -0.057 0.000 1.933 378 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 378 A C 2.263 179.836 177.584 -0.019 0.000 1.175 378 A CA 2.057 54.059 52.037 -0.058 0.000 0.628 378 A CB -0.555 18.395 19.000 -0.083 0.000 0.814 378 A HN 0.614 nan 8.150 nan 0.000 0.444 379 Q N -0.640 119.167 119.800 0.011 0.000 2.124 379 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 379 Q C 2.158 178.211 176.000 0.088 0.000 0.977 379 Q CA 1.411 57.270 55.803 0.093 0.000 0.850 379 Q CB -0.283 28.579 28.738 0.207 0.000 0.901 379 Q HN 0.630 nan 8.270 nan 0.000 0.429 380 A N 0.634 123.491 122.820 0.063 0.000 1.872 380 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 380 A C 2.032 179.641 177.584 0.042 0.000 1.187 380 A CA 0.844 52.914 52.037 0.055 0.000 0.614 380 A CB -0.645 18.380 19.000 0.042 0.000 0.826 380 A HN 0.419 nan 8.150 nan 0.000 0.442 381 L N -0.614 120.596 121.223 -0.022 0.000 2.042 381 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 381 L C 3.080 180.003 176.870 0.089 0.000 1.076 381 L CA 1.223 56.055 54.840 -0.013 0.000 0.749 381 L CB -0.539 41.447 42.059 -0.121 0.000 0.893 381 L HN 0.459 nan 8.230 nan 0.000 0.432 382 A N -0.855 122.000 122.820 0.059 0.000 1.930 382 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 382 A C 2.333 179.962 177.584 0.075 0.000 1.175 382 A CA 2.126 54.201 52.037 0.063 0.000 0.627 382 A CB -0.752 18.282 19.000 0.056 0.000 0.815 382 A HN 0.365 nan 8.150 nan 0.000 0.443 383 T N -0.881 113.731 114.554 0.097 0.000 2.821 383 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 383 T C 1.537 176.299 174.700 0.103 0.000 1.046 383 T CA 1.438 63.598 62.100 0.100 0.000 1.139 383 T CB -0.352 68.584 68.868 0.112 0.000 0.871 383 T HN 0.512 nan 8.240 nan 0.000 0.454 384 F N 2.409 122.343 119.950 -0.027 0.000 2.234 384 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 384 F C 2.219 178.004 175.800 -0.025 0.000 1.087 384 F CA 0.958 58.930 58.000 -0.047 0.000 1.340 384 F CB -0.096 38.866 39.000 -0.062 0.000 1.031 384 F HN -0.115 nan 8.300 nan 0.000 0.500 385 R N 0.359 120.773 120.500 -0.143 0.000 2.115 385 R HA -0.049 4.290 4.340 -0.000 0.000 0.230 385 R C 2.299 178.494 176.300 -0.174 0.000 1.111 385 R CA 1.110 57.079 56.100 -0.217 0.000 0.976 385 R CB -0.613 29.649 30.300 -0.063 0.000 0.870 385 R HN 0.316 nan 8.270 nan 0.000 0.445 386 R N 0.039 120.486 120.500 -0.089 0.000 2.090 386 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 386 R C 2.068 178.326 176.300 -0.069 0.000 1.110 386 R CA 0.655 56.726 56.100 -0.049 0.000 0.973 386 R CB -0.207 30.099 30.300 0.010 0.000 0.869 386 R HN -0.007 nan 8.270 nan 0.000 0.440 387 L N 0.706 121.869 121.223 -0.100 0.000 2.141 387 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 387 L C 1.983 178.764 176.870 -0.148 0.000 1.094 387 L CA 1.694 56.477 54.840 -0.095 0.000 0.763 387 L CB -0.466 41.550 42.059 -0.070 0.000 0.908 387 L HN 0.137 nan 8.230 nan 0.000 0.437 388 Q N -0.540 119.076 119.800 -0.305 0.000 2.472 388 Q HA 0.150 4.490 4.340 -0.000 0.000 0.208 388 Q C 1.234 177.139 176.000 -0.158 0.000 0.958 388 Q CA 0.856 56.481 55.803 -0.297 0.000 0.932 388 Q CB 0.231 28.650 28.738 -0.531 0.000 1.007 388 Q HN 0.571 nan 8.270 nan 0.000 0.508 389 G N 0.784 109.513 108.800 -0.118 0.000 2.145 389 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.145 389 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.145 389 G C 0.077 174.949 174.900 -0.047 0.000 1.017 389 G CA -0.103 44.961 45.100 -0.061 0.000 0.682 389 G HN 0.268 nan 8.290 nan 0.000 0.504 390 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 390 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 390 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 390 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 390 Q HN 0.000 nan 8.270 nan 0.000 0.481