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 3f8u_1_C DATA FIRST_RESID 25 DATA SEQUENCE SDVLELTDDN FESRISDXXX XGLMLVEFFA PWCGHAKRLA PEYEAAATRL DATA SEQUENCE KGIVPLAKVD cTANTNTcNK YGVSGYPTLK IFRDGEEAGA YDGPRTADGI DATA SEQUENCE VSHLKKQAGP ASVPLRTEEE FKKFISDKDA SIVGFFDDSF SEAHSEFLKA DATA SEQUENCE ASNLRDNYRF AHTNVESLVN EYDDNGEGII LFRPSHLTNK FEDKTVAYTE DATA SEQUENCE QKMTSGKIKK FIQENIFGIC PHMTEDNKDL IQGKDLLIAY YDVDYEKNAK DATA SEQUENCE GSNYWRNRVM MVAKKFLDAG HKLNFAVASR KTFSHELSDF GLESTAGEIP DATA SEQUENCE VVAIRTAKGE KFVMQEEFSR DGKALERFLQ DYFDGNLKRY LKSEPIPESN DATA SEQUENCE DGPVKVVVAE NFDEIVNNEN KDVLIEFYAP WCGHCKNLEP KYKELGEKLS DATA SEQUENCE KDPNIVIAKM DATANDVPSP YEVRGFPTIY FSPANKKLNP KKYEGGRELS DATA SEQUENCE DFISYLQREA TNPPVI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.575 174.600 -0.041 0.000 1.055 25 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 25 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 26 D N 0.559 120.923 120.400 -0.059 0.000 2.325 26 D HA 0.309 4.948 4.640 -0.001 0.000 0.225 26 D C -0.147 176.100 176.300 -0.087 0.000 1.096 26 D CA 0.307 54.264 54.000 -0.072 0.000 0.844 26 D CB 0.335 41.084 40.800 -0.085 0.000 0.925 26 D HN 0.361 nan 8.370 nan 0.000 0.513 27 V N 2.281 122.152 119.914 -0.071 0.000 2.364 27 V HA 0.189 4.308 4.120 -0.001 0.000 0.272 27 V C 0.548 176.628 176.094 -0.024 0.000 1.036 27 V CA -0.708 61.557 62.300 -0.057 0.000 0.880 27 V CB 1.270 33.086 31.823 -0.012 0.000 0.991 27 V HN 0.001 nan 8.190 nan 0.000 0.460 28 L N 4.866 126.072 121.223 -0.029 0.000 2.416 28 L HA 0.384 4.723 4.340 -0.001 0.000 0.272 28 L C 0.503 177.375 176.870 0.004 0.000 1.161 28 L CA -0.000 54.827 54.840 -0.022 0.000 0.845 28 L CB 0.310 42.342 42.059 -0.045 0.000 1.119 28 L HN 0.606 nan 8.230 nan 0.000 0.464 29 E N 4.523 124.732 120.200 0.014 0.000 2.063 29 E HA 0.402 4.751 4.350 -0.001 0.000 0.265 29 E C -0.815 175.812 176.600 0.045 0.000 0.919 29 E CA -0.367 56.057 56.400 0.041 0.000 0.756 29 E CB 1.364 31.093 29.700 0.048 0.000 1.120 29 E HN 0.445 nan 8.360 nan 0.000 0.414 30 L N 2.177 123.440 121.223 0.067 0.000 2.399 30 L HA 0.506 4.845 4.340 -0.001 0.000 0.265 30 L C 0.743 177.699 176.870 0.144 0.000 1.089 30 L CA -0.411 54.499 54.840 0.118 0.000 0.802 30 L CB 1.154 43.336 42.059 0.206 0.000 1.180 30 L HN 0.541 nan 8.230 nan 0.000 0.454 31 T N -4.151 110.501 114.554 0.163 0.000 2.787 31 T HA 0.225 4.574 4.350 -0.001 0.000 0.297 31 T C 0.228 175.012 174.700 0.140 0.000 1.221 31 T CA -0.739 61.431 62.100 0.117 0.000 1.006 31 T CB 1.629 70.541 68.868 0.073 0.000 1.328 31 T HN 0.440 nan 8.240 nan 0.000 0.509 32 D N 0.283 120.734 120.400 0.084 0.000 2.228 32 D HA -0.071 4.569 4.640 -0.001 0.000 0.203 32 D C 1.353 177.712 176.300 0.098 0.000 0.988 32 D CA 1.481 55.528 54.000 0.078 0.000 0.864 32 D CB -0.189 40.636 40.800 0.041 0.000 0.928 32 D HN 0.753 nan 8.370 nan 0.000 0.469 33 D N 0.299 120.750 120.400 0.084 0.000 2.075 33 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 33 D C 1.235 177.586 176.300 0.084 0.000 0.985 33 D CA 1.264 55.307 54.000 0.071 0.000 0.834 33 D CB -0.029 40.801 40.800 0.051 0.000 0.987 33 D HN 0.152 nan 8.370 nan 0.000 0.452 34 N N -0.667 118.088 118.700 0.092 0.000 2.235 34 N HA 0.008 4.747 4.740 -0.001 0.000 0.209 34 N C 1.036 176.597 175.510 0.084 0.000 1.122 34 N CA -0.233 52.860 53.050 0.070 0.000 0.845 34 N CB -0.730 37.776 38.487 0.033 0.000 1.004 34 N HN 0.196 nan 8.380 nan 0.000 0.499 35 F N 2.049 122.002 119.950 0.004 0.000 2.014 35 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 35 F C 2.090 177.880 175.800 -0.016 0.000 1.145 35 F CA 1.718 59.711 58.000 -0.012 0.000 1.178 35 F CB -0.043 38.984 39.000 0.045 0.000 0.972 35 F HN -0.045 nan 8.300 nan 0.000 0.476 36 E N -0.171 120.170 120.200 0.235 0.000 2.147 36 E HA -0.274 4.076 4.350 -0.001 0.000 0.199 36 E C 2.342 178.931 176.600 -0.018 0.000 1.005 36 E CA 1.546 58.020 56.400 0.123 0.000 0.810 36 E CB -0.947 28.855 29.700 0.169 0.000 0.736 36 E HN 0.437 nan 8.360 nan 0.000 0.460 37 S N 0.498 116.187 115.700 -0.019 0.000 2.336 37 S HA -0.133 4.337 4.470 -0.001 0.000 0.216 37 S C 2.028 176.571 174.600 -0.095 0.000 1.032 37 S CA 1.152 59.329 58.200 -0.039 0.000 0.973 37 S CB 0.009 63.202 63.200 -0.011 0.000 0.888 37 S HN 0.058 nan 8.310 nan 0.000 0.455 38 R N 0.794 121.217 120.500 -0.129 0.000 2.280 38 R HA 0.261 4.600 4.340 -0.001 0.000 0.207 38 R C 1.886 178.029 176.300 -0.262 0.000 1.043 38 R CA 0.841 56.844 56.100 -0.161 0.000 1.006 38 R CB -0.687 29.531 30.300 -0.137 0.000 0.885 38 R HN 0.629 nan 8.270 nan 0.000 0.467 39 I N 0.149 120.478 120.570 -0.402 0.000 3.291 39 I HA -0.124 4.046 4.170 -0.001 0.000 0.279 39 I C 1.074 177.021 176.117 -0.283 0.000 1.294 39 I CA 0.928 61.908 61.300 -0.533 0.000 1.428 39 I CB 0.084 37.519 38.000 -0.943 0.000 1.070 39 I HN 0.333 nan 8.210 nan 0.000 0.478 40 S N -0.498 115.098 115.700 -0.173 0.000 2.468 40 S HA -0.001 4.468 4.470 -0.001 0.000 0.226 40 S C 0.869 175.429 174.600 -0.067 0.000 1.051 40 S CA -0.238 57.910 58.200 -0.087 0.000 0.943 40 S CB -0.446 62.723 63.200 -0.051 0.000 0.810 40 S HN 0.513 nan 8.310 nan 0.000 0.509 47 L N 1.025 122.265 121.223 0.029 0.000 2.325 47 L HA 0.844 5.183 4.340 -0.001 0.000 0.278 47 L C -0.149 176.747 176.870 0.042 0.000 1.023 47 L CA -0.822 54.048 54.840 0.051 0.000 0.811 47 L CB 2.177 44.264 42.059 0.048 0.000 1.249 47 L HN 0.196 nan 8.230 nan 0.000 0.431 48 M N 3.975 123.624 119.600 0.082 0.000 2.371 48 M HA 0.412 4.891 4.480 -0.001 0.000 0.287 48 M C -2.074 174.309 176.300 0.140 0.000 1.149 48 M CA -0.509 54.824 55.300 0.056 0.000 0.929 48 M CB 2.583 35.172 32.600 -0.020 0.000 1.683 48 M HN 0.489 nan 8.290 nan 0.000 0.470 49 L N 5.143 126.426 121.223 0.099 0.000 2.289 49 L HA 0.718 5.057 4.340 -0.001 0.000 0.285 49 L C -1.436 175.542 176.870 0.181 0.000 1.049 49 L CA -0.650 54.282 54.840 0.154 0.000 0.804 49 L CB 1.648 43.757 42.059 0.084 0.000 1.195 49 L HN 0.559 nan 8.230 nan 0.000 0.428 50 V N 4.413 124.466 119.914 0.232 0.000 2.540 50 V HA 0.345 4.465 4.120 -0.001 0.000 0.302 50 V C -0.279 175.797 176.094 -0.030 0.000 1.035 50 V CA -0.738 61.605 62.300 0.071 0.000 0.873 50 V CB 1.901 33.747 31.823 0.038 0.000 0.992 50 V HN 0.705 nan 8.190 nan 0.000 0.428 51 E N 3.894 123.972 120.200 -0.205 0.000 2.113 51 E HA 0.455 4.805 4.350 -0.001 0.000 0.273 51 E C -1.673 174.826 176.600 -0.169 0.000 0.924 51 E CA -0.523 55.729 56.400 -0.246 0.000 0.764 51 E CB 0.905 30.187 29.700 -0.697 0.000 1.104 51 E HN 0.517 nan 8.360 nan 0.000 0.406 52 F N 6.029 126.083 119.950 0.173 0.000 2.410 52 F HA 0.415 4.941 4.527 -0.001 0.000 0.349 52 F C 0.092 176.073 175.800 0.302 0.000 1.117 52 F CA -0.470 57.672 58.000 0.236 0.000 1.104 52 F CB 0.552 39.686 39.000 0.225 0.000 1.122 52 F HN 0.390 nan 8.300 nan 0.000 0.483 53 F N 0.717 120.627 119.950 -0.066 0.000 2.831 53 F HA 0.926 5.453 4.527 -0.001 0.000 0.318 53 F C -1.707 173.510 175.800 -0.973 0.000 1.174 53 F CA -1.582 56.118 58.000 -0.500 0.000 0.918 53 F CB 1.222 40.033 39.000 -0.316 0.000 1.364 53 F HN 0.487 nan 8.300 nan 0.000 0.475 54 A N 1.215 123.101 122.820 -1.557 0.000 2.393 54 A HA 0.701 5.020 4.320 -0.001 0.000 0.306 54 A C -2.460 174.718 177.584 -0.678 0.000 1.050 54 A CA -1.816 49.468 52.037 -1.255 0.000 0.724 54 A CB 1.385 19.685 19.000 -1.166 0.000 1.248 54 A HN 0.572 nan 8.150 nan 0.000 0.424 55 P HA -0.129 nan 4.420 nan 0.000 0.222 55 P C 1.191 178.507 177.300 0.027 0.000 1.147 55 P CA 1.126 64.234 63.100 0.013 0.000 0.790 55 P CB -0.063 31.679 31.700 0.069 0.000 0.780 56 W N -0.486 120.807 121.300 -0.011 0.000 2.678 56 W HA 0.109 4.769 4.660 -0.001 0.000 0.256 56 W C 0.331 176.879 176.519 0.048 0.000 1.280 56 W CA -0.493 56.863 57.345 0.018 0.000 1.345 56 W CB -1.498 27.969 29.460 0.012 0.000 1.118 56 W HN -0.152 nan 8.180 nan 0.000 0.629 57 C N 4.189 123.052 119.300 -0.728 0.000 2.651 57 C HA 0.361 4.820 4.460 -0.001 0.000 0.410 57 C C 2.352 177.233 174.990 -0.180 0.000 1.372 57 C CA 1.024 59.664 59.018 -0.629 0.000 1.707 57 C CB 0.003 27.383 27.740 -0.599 0.000 2.501 57 C HN 0.533 nan 8.230 nan 0.000 0.598 58 G N 3.220 111.954 108.800 -0.111 0.000 2.459 58 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 58 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 58 G C 1.193 175.999 174.900 -0.156 0.000 1.183 58 G CA 1.292 46.313 45.100 -0.131 0.000 0.776 58 G HN 0.962 nan 8.290 nan 0.000 0.552 59 H N 0.718 119.768 119.070 -0.033 0.000 2.387 59 H HA 0.101 4.657 4.556 -0.001 0.000 0.299 59 H C 2.864 178.165 175.328 -0.045 0.000 1.099 59 H CA 1.216 57.246 56.048 -0.029 0.000 1.315 59 H CB -0.038 29.713 29.762 -0.018 0.000 1.380 59 H HN 0.431 nan 8.280 nan 0.000 0.513 60 A N 1.342 124.193 122.820 0.050 0.000 1.877 60 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 60 A C 2.078 179.622 177.584 -0.066 0.000 1.186 60 A CA 1.766 53.793 52.037 -0.017 0.000 0.620 60 A CB -0.309 18.711 19.000 0.032 0.000 0.822 60 A HN 0.352 nan 8.150 nan 0.000 0.443 61 K N -0.897 119.478 120.400 -0.041 0.000 2.097 61 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 61 K C 2.333 178.911 176.600 -0.038 0.000 1.049 61 K CA 1.523 57.787 56.287 -0.038 0.000 0.933 61 K CB -0.156 32.333 32.500 -0.018 0.000 0.717 61 K HN 0.447 nan 8.250 nan 0.000 0.442 62 R N 1.032 121.516 120.500 -0.027 0.000 2.092 62 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 62 R C 2.192 178.487 176.300 -0.008 0.000 1.119 62 R CA 0.773 56.866 56.100 -0.012 0.000 0.970 62 R CB -0.050 30.251 30.300 0.003 0.000 0.864 62 R HN 0.185 nan 8.270 nan 0.000 0.440 63 L N 0.079 121.291 121.223 -0.019 0.000 2.179 63 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 63 L C 2.227 179.077 176.870 -0.034 0.000 1.096 63 L CA 1.055 55.881 54.840 -0.024 0.000 0.779 63 L CB -0.447 41.576 42.059 -0.060 0.000 0.922 63 L HN 0.312 nan 8.230 nan 0.000 0.443 64 A N 1.351 124.121 122.820 -0.084 0.000 1.882 64 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 64 A C -0.173 177.402 177.584 -0.015 0.000 1.253 64 A CA 2.512 54.499 52.037 -0.083 0.000 0.664 64 A CB -2.165 16.775 19.000 -0.100 0.000 0.838 64 A HN 0.359 nan 8.150 nan 0.000 0.460 65 P HA -0.174 nan 4.420 nan 0.000 0.214 65 P C 1.332 178.633 177.300 0.002 0.000 1.163 65 P CA 1.535 64.630 63.100 -0.008 0.000 0.889 65 P CB -0.126 31.568 31.700 -0.009 0.000 0.790 66 E N -1.329 118.881 120.200 0.015 0.000 2.058 66 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 66 E C 2.121 178.741 176.600 0.033 0.000 0.997 66 E CA 1.402 57.816 56.400 0.022 0.000 0.801 66 E CB -1.282 28.440 29.700 0.037 0.000 0.746 66 E HN 0.349 nan 8.360 nan 0.000 0.450 67 Y N 2.118 122.363 120.300 -0.092 0.000 2.207 67 Y HA -0.194 4.355 4.550 -0.001 0.000 0.287 67 Y C 2.195 178.032 175.900 -0.104 0.000 1.156 67 Y CA 1.491 59.522 58.100 -0.115 0.000 1.182 67 Y CB 0.109 38.477 38.460 -0.152 0.000 0.979 67 Y HN -0.008 nan 8.280 nan 0.000 0.521 68 E N -0.285 119.902 120.200 -0.022 0.000 2.106 68 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 68 E C 2.402 178.938 176.600 -0.108 0.000 0.984 68 E CA 1.039 57.392 56.400 -0.078 0.000 0.806 68 E CB -0.642 29.035 29.700 -0.038 0.000 0.750 68 E HN 0.520 nan 8.360 nan 0.000 0.458 69 A N 1.736 124.508 122.820 -0.081 0.000 1.858 69 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 69 A C 2.477 179.994 177.584 -0.112 0.000 1.190 69 A CA 2.190 54.181 52.037 -0.077 0.000 0.617 69 A CB -0.801 18.170 19.000 -0.049 0.000 0.827 69 A HN 0.267 nan 8.150 nan 0.000 0.443 70 A N -0.008 122.724 122.820 -0.146 0.000 1.892 70 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 70 A C 2.556 180.000 177.584 -0.232 0.000 1.188 70 A CA 2.718 54.644 52.037 -0.186 0.000 0.631 70 A CB -1.273 17.588 19.000 -0.233 0.000 0.822 70 A HN 1.214 nan 8.150 nan 0.000 0.447 71 A N -1.343 121.279 122.820 -0.330 0.000 1.873 71 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 71 A C 2.476 179.955 177.584 -0.175 0.000 1.193 71 A CA 2.907 54.764 52.037 -0.300 0.000 0.629 71 A CB -1.491 17.311 19.000 -0.329 0.000 0.826 71 A HN 0.631 nan 8.150 nan 0.000 0.447 72 T N -1.681 112.791 114.554 -0.138 0.000 2.867 72 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 72 T C 1.918 176.570 174.700 -0.079 0.000 1.057 72 T CA 1.512 63.556 62.100 -0.093 0.000 1.136 72 T CB -0.304 68.520 68.868 -0.074 0.000 0.874 72 T HN 0.470 nan 8.240 nan 0.000 0.466 73 R N -0.089 120.360 120.500 -0.084 0.000 2.313 73 R HA 0.233 4.572 4.340 -0.001 0.000 0.199 73 R C 1.269 177.530 176.300 -0.064 0.000 0.958 73 R CA 0.337 56.398 56.100 -0.065 0.000 1.047 73 R CB -0.039 30.226 30.300 -0.059 0.000 0.955 73 R HN 0.432 nan 8.270 nan 0.000 0.481 74 L N -0.173 121.001 121.223 -0.082 0.000 2.966 74 L HA 0.205 4.545 4.340 -0.001 0.000 0.262 74 L C 0.193 177.023 176.870 -0.066 0.000 1.165 74 L CA -0.225 54.572 54.840 -0.073 0.000 0.978 74 L CB 0.414 42.417 42.059 -0.094 0.000 1.337 74 L HN -0.073 nan 8.230 nan 0.000 0.563 75 K N 0.827 121.187 120.400 -0.068 0.000 2.511 75 K HA 0.064 4.383 4.320 -0.001 0.000 0.277 75 K C 1.247 177.822 176.600 -0.043 0.000 1.025 75 K CA 1.266 57.518 56.287 -0.058 0.000 1.112 75 K CB 0.226 32.694 32.500 -0.053 0.000 0.859 75 K HN 0.290 nan 8.250 nan 0.000 0.485 76 G N 3.389 112.165 108.800 -0.040 0.000 2.454 76 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.225 76 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.225 76 G C 0.721 175.606 174.900 -0.026 0.000 1.138 76 G CA 0.300 45.382 45.100 -0.029 0.000 0.667 76 G HN 0.527 nan 8.290 nan 0.000 0.512 77 I N 0.913 121.467 120.570 -0.027 0.000 2.130 77 I HA 0.278 4.447 4.170 -0.001 0.000 0.232 77 I C 1.213 177.317 176.117 -0.021 0.000 1.064 77 I CA 1.447 62.735 61.300 -0.020 0.000 1.338 77 I CB -0.523 37.466 38.000 -0.018 0.000 1.084 77 I HN 0.177 nan 8.210 nan 0.000 0.404 78 V N 2.308 122.202 119.914 -0.033 0.000 2.623 78 V HA 0.380 4.499 4.120 -0.001 0.000 0.304 78 V C -2.531 173.528 176.094 -0.059 0.000 1.054 78 V CA -1.427 60.853 62.300 -0.033 0.000 0.882 78 V CB 1.827 33.639 31.823 -0.020 0.000 1.002 78 V HN 0.113 nan 8.190 nan 0.000 0.424 79 P HA 0.413 nan 4.420 nan 0.000 0.279 79 P C -1.223 176.023 177.300 -0.089 0.000 1.239 79 P CA -0.271 62.782 63.100 -0.079 0.000 0.789 79 P CB 1.476 33.134 31.700 -0.070 0.000 0.933 80 L N 1.921 123.063 121.223 -0.134 0.000 2.341 80 L HA 0.756 5.095 4.340 -0.001 0.000 0.278 80 L C 0.292 177.132 176.870 -0.050 0.000 1.005 80 L CA -0.802 53.949 54.840 -0.148 0.000 0.818 80 L CB 1.909 43.677 42.059 -0.485 0.000 1.259 80 L HN 0.447 nan 8.230 nan 0.000 0.418 81 A N 3.618 126.479 122.820 0.069 0.000 2.469 81 A HA 0.854 5.173 4.320 -0.001 0.000 0.299 81 A C -1.235 176.411 177.584 0.104 0.000 1.098 81 A CA -0.671 51.400 52.037 0.057 0.000 0.737 81 A CB 2.159 21.133 19.000 -0.042 0.000 1.312 81 A HN 0.740 nan 8.150 nan 0.000 0.414 82 K N 0.102 120.530 120.400 0.047 0.000 2.468 82 K HA 0.736 5.055 4.320 -0.001 0.000 0.252 82 K C -1.832 174.811 176.600 0.072 0.000 0.932 82 K CA -0.675 55.604 56.287 -0.013 0.000 0.794 82 K CB 2.220 34.653 32.500 -0.111 0.000 1.241 82 K HN 0.312 nan 8.250 nan 0.000 0.428 83 V N 2.121 122.064 119.914 0.048 0.000 2.409 83 V HA 0.153 4.272 4.120 -0.001 0.000 0.291 83 V C -0.878 175.231 176.094 0.025 0.000 1.020 83 V CA -0.687 61.635 62.300 0.037 0.000 0.848 83 V CB 1.506 33.261 31.823 -0.113 0.000 0.990 83 V HN 0.893 nan 8.190 nan 0.000 0.430 84 D N 3.279 123.618 120.400 -0.102 0.000 2.393 84 D HA 0.144 4.783 4.640 -0.001 0.000 0.232 84 D C 1.026 177.149 176.300 -0.294 0.000 1.192 84 D CA -0.120 53.572 54.000 -0.512 0.000 0.882 84 D CB 1.162 41.748 40.800 -0.355 0.000 1.038 84 D HN 0.571 nan 8.370 nan 0.000 0.499 85 c N 2.159 120.573 118.600 -0.309 0.000 2.411 85 c HA -0.162 4.407 4.570 -0.001 0.000 0.279 85 c C 2.700 176.765 174.090 -0.041 0.000 1.288 85 c CA 1.537 57.830 56.329 -0.060 0.000 1.764 85 c CB -1.204 41.381 42.510 0.126 0.000 1.974 85 c HN 0.832 nan 8.230 nan 0.000 0.498 86 T N -0.425 114.058 114.554 -0.118 0.000 2.788 86 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 86 T C 1.643 176.327 174.700 -0.025 0.000 1.044 86 T CA 1.762 63.846 62.100 -0.025 0.000 1.139 86 T CB -0.292 68.562 68.868 -0.023 0.000 0.867 86 T HN 0.507 nan 8.240 nan 0.000 0.454 87 A N 1.103 123.888 122.820 -0.059 0.000 2.275 87 A HA 0.394 4.713 4.320 -0.001 0.000 0.212 87 A C 0.789 178.366 177.584 -0.012 0.000 1.201 87 A CA -0.181 51.839 52.037 -0.030 0.000 0.843 87 A CB -0.115 18.864 19.000 -0.035 0.000 0.873 87 A HN 0.595 nan 8.150 nan 0.000 0.492 88 N N -1.182 117.513 118.700 -0.008 0.000 2.664 88 N HA 0.171 4.910 4.740 -0.001 0.000 0.287 88 N C 0.363 175.886 175.510 0.021 0.000 1.869 88 N CA 0.003 53.060 53.050 0.011 0.000 0.832 88 N CB 0.741 39.238 38.487 0.017 0.000 1.293 88 N HN 0.004 nan 8.380 nan 0.000 0.498 89 T N -0.645 113.921 114.554 0.019 0.000 2.778 89 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 89 T C 1.496 176.197 174.700 0.001 0.000 1.050 89 T CA 1.580 63.693 62.100 0.021 0.000 1.137 89 T CB -0.130 68.748 68.868 0.016 0.000 0.860 89 T HN 0.413 nan 8.240 nan 0.000 0.468 90 N N 0.615 119.310 118.700 -0.008 0.000 2.171 90 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 90 N C 2.240 177.712 175.510 -0.064 0.000 1.021 90 N CA 1.663 54.694 53.050 -0.031 0.000 0.854 90 N CB -0.370 38.106 38.487 -0.019 0.000 0.994 90 N HN 0.575 nan 8.380 nan 0.000 0.426 91 T N -2.528 111.996 114.554 -0.049 0.000 2.942 91 T HA -0.018 4.332 4.350 -0.001 0.000 0.265 91 T C 2.128 176.820 174.700 -0.014 0.000 1.062 91 T CA 0.693 62.738 62.100 -0.092 0.000 1.139 91 T CB -0.834 67.907 68.868 -0.210 0.000 0.883 91 T HN 0.206 nan 8.240 nan 0.000 0.468 92 c N 1.793 120.415 118.600 0.037 0.000 2.457 92 c HA 0.080 4.649 4.570 -0.001 0.000 0.278 92 c C 2.801 176.842 174.090 -0.081 0.000 1.309 92 c CA 0.534 56.873 56.329 0.017 0.000 1.735 92 c CB -1.633 40.951 42.510 0.123 0.000 1.992 92 c HN 0.664 nan 8.230 nan 0.000 0.493 93 N N 0.636 119.292 118.700 -0.074 0.000 2.188 93 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 93 N C 1.872 177.283 175.510 -0.165 0.000 1.018 93 N CA 0.893 53.885 53.050 -0.095 0.000 0.858 93 N CB -0.156 38.289 38.487 -0.069 0.000 0.989 93 N HN 0.545 nan 8.380 nan 0.000 0.426 94 K N 0.453 120.698 120.400 -0.259 0.000 2.063 94 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 94 K C 0.435 176.696 176.600 -0.565 0.000 1.048 94 K CA 1.312 57.328 56.287 -0.452 0.000 0.928 94 K CB 0.006 32.110 32.500 -0.660 0.000 0.713 94 K HN 0.256 nan 8.250 nan 0.000 0.442 95 Y N 0.206 120.433 120.300 -0.122 0.000 2.583 95 Y HA 0.279 4.829 4.550 -0.001 0.000 0.294 95 Y C 0.836 176.606 175.900 -0.216 0.000 1.170 95 Y CA -0.092 57.912 58.100 -0.160 0.000 1.265 95 Y CB 0.409 38.733 38.460 -0.226 0.000 1.119 95 Y HN 0.252 nan 8.280 nan 0.000 0.522 96 G N 0.916 109.652 108.800 -0.106 0.000 2.366 96 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.299 96 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.299 96 G C -0.144 174.681 174.900 -0.124 0.000 1.020 96 G CA 0.242 45.282 45.100 -0.099 0.000 1.026 96 G HN 0.176 nan 8.290 nan 0.000 0.512 97 V N 0.618 120.432 119.914 -0.165 0.000 2.508 97 V HA 0.451 4.570 4.120 -0.001 0.000 0.281 97 V C 1.342 177.349 176.094 -0.145 0.000 1.041 97 V CA 0.834 63.033 62.300 -0.169 0.000 1.016 97 V CB 1.434 33.159 31.823 -0.164 0.000 0.984 97 V HN 0.937 nan 8.190 nan 0.000 0.478 98 S N 2.281 117.877 115.700 -0.173 0.000 2.632 98 S HA 0.437 4.906 4.470 -0.001 0.000 0.237 98 S C 0.518 174.938 174.600 -0.300 0.000 1.037 98 S CA 0.241 58.327 58.200 -0.190 0.000 1.009 98 S CB 0.875 64.003 63.200 -0.119 0.000 0.974 98 S HN 1.019 nan 8.310 nan 0.000 0.544 99 G N 0.278 108.863 108.800 -0.358 0.000 2.696 99 G HA2 0.612 4.572 3.960 -0.001 0.000 0.295 99 G HA3 0.612 4.572 3.960 -0.001 0.000 0.295 99 G C -2.043 172.642 174.900 -0.358 0.000 1.398 99 G CA -0.695 44.157 45.100 -0.413 0.000 0.920 99 G HN 0.140 nan 8.290 nan 0.000 0.492 100 Y N 0.874 121.163 120.300 -0.019 0.000 2.393 100 Y HA 0.621 5.170 4.550 -0.001 0.000 0.341 100 Y C -1.902 173.984 175.900 -0.025 0.000 0.988 100 Y CA -2.715 55.374 58.100 -0.018 0.000 1.078 100 Y CB 2.224 40.623 38.460 -0.101 0.000 1.203 100 Y HN 0.343 nan 8.280 nan 0.000 0.453 101 P HA 0.310 nan 4.420 nan 0.000 0.290 101 P C -0.879 176.523 177.300 0.169 0.000 1.275 101 P CA -0.549 62.672 63.100 0.201 0.000 0.841 101 P CB 1.816 33.556 31.700 0.067 0.000 1.042 102 T N 3.549 118.261 114.554 0.264 0.000 2.772 102 T HA 0.341 4.690 4.350 -0.001 0.000 0.288 102 T C -0.204 174.689 174.700 0.323 0.000 0.994 102 T CA -0.431 61.812 62.100 0.239 0.000 0.951 102 T CB 0.196 69.192 68.868 0.212 0.000 0.933 102 T HN 0.166 nan 8.240 nan 0.000 0.447 103 L N 4.372 125.737 121.223 0.236 0.000 2.272 103 L HA 0.542 4.881 4.340 -0.001 0.000 0.289 103 L C 0.343 177.376 176.870 0.272 0.000 1.032 103 L CA -0.203 54.785 54.840 0.247 0.000 0.810 103 L CB 0.968 43.173 42.059 0.243 0.000 1.205 103 L HN 0.520 nan 8.230 nan 0.000 0.422 104 K N 3.852 124.449 120.400 0.327 0.000 2.318 104 K HA 0.646 4.965 4.320 -0.001 0.000 0.249 104 K C -0.845 175.872 176.600 0.195 0.000 0.942 104 K CA -0.711 55.702 56.287 0.209 0.000 0.808 104 K CB 2.927 35.539 32.500 0.186 0.000 1.189 104 K HN 0.393 nan 8.250 nan 0.000 0.428 105 I N 2.798 123.396 120.570 0.048 0.000 2.359 105 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 105 I C -0.859 175.231 176.117 -0.046 0.000 0.987 105 I CA -0.636 60.727 61.300 0.104 0.000 1.225 105 I CB 0.681 38.752 38.000 0.119 0.000 1.366 105 I HN 0.344 nan 8.210 nan 0.000 0.466 106 F N 4.996 124.973 119.950 0.046 0.000 2.469 106 F HA 0.558 5.084 4.527 -0.001 0.000 0.332 106 F C 0.253 176.061 175.800 0.014 0.000 1.103 106 F CA -0.655 57.358 58.000 0.022 0.000 0.979 106 F CB 1.561 40.551 39.000 -0.016 0.000 1.137 106 F HN 0.303 nan 8.300 nan 0.000 0.463 107 R N 2.477 123.080 120.500 0.172 0.000 2.393 107 R HA 0.268 4.608 4.340 -0.001 0.000 0.315 107 R C -0.737 175.623 176.300 0.101 0.000 0.952 107 R CA -0.313 55.850 56.100 0.105 0.000 0.842 107 R CB 0.668 31.005 30.300 0.062 0.000 1.163 107 R HN 0.777 nan 8.270 nan 0.000 0.450 108 D N 3.289 123.733 120.400 0.073 0.000 2.955 108 D HA -0.209 4.430 4.640 -0.001 0.000 0.226 108 D C 0.684 177.026 176.300 0.070 0.000 1.178 108 D CA 2.025 56.057 54.000 0.053 0.000 0.808 108 D CB -0.860 39.967 40.800 0.045 0.000 1.099 108 D HN 1.056 nan 8.370 nan 0.000 0.421 109 G N -0.962 107.901 108.800 0.105 0.000 2.179 109 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 109 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 109 G C 0.010 175.078 174.900 0.280 0.000 0.990 109 G CA 0.248 45.419 45.100 0.119 0.000 0.646 109 G HN 0.417 nan 8.290 nan 0.000 0.517 110 E N 0.300 120.678 120.200 0.296 0.000 2.277 110 E HA 0.378 4.727 4.350 -0.001 0.000 0.266 110 E C -0.363 176.334 176.600 0.161 0.000 0.901 110 E CA -0.854 55.728 56.400 0.303 0.000 0.782 110 E CB 1.670 31.476 29.700 0.175 0.000 1.228 110 E HN 0.358 nan 8.360 nan 0.000 0.424 111 E N 0.409 120.603 120.200 -0.011 0.000 2.502 111 E HA 0.044 4.393 4.350 -0.001 0.000 0.261 111 E C -0.551 175.922 176.600 -0.213 0.000 0.974 111 E CA 0.289 56.443 56.400 -0.411 0.000 0.936 111 E CB 0.483 30.058 29.700 -0.209 0.000 0.926 111 E HN 0.470 nan 8.360 nan 0.000 0.459 112 A N 3.514 126.177 122.820 -0.261 0.000 2.992 112 A HA 0.503 4.823 4.320 -0.001 0.000 0.263 112 A C 0.183 177.725 177.584 -0.070 0.000 0.928 112 A CA 0.219 52.196 52.037 -0.100 0.000 1.061 112 A CB 0.155 19.131 19.000 -0.040 0.000 1.173 112 A HN 0.775 nan 8.150 nan 0.000 0.482 113 G N -0.315 108.432 108.800 -0.088 0.000 2.731 113 G HA2 0.394 4.354 3.960 -0.001 0.000 0.686 113 G HA3 0.394 4.354 3.960 -0.001 0.000 0.686 113 G C 0.212 175.098 174.900 -0.024 0.000 1.395 113 G CA -0.322 44.753 45.100 -0.042 0.000 0.870 113 G HN 1.923 nan 8.290 nan 0.000 0.591 114 A N 1.140 123.954 122.820 -0.010 0.000 2.346 114 A HA 0.589 4.908 4.320 -0.001 0.000 0.252 114 A C 0.145 177.760 177.584 0.053 0.000 1.089 114 A CA 0.381 52.432 52.037 0.024 0.000 0.797 114 A CB 0.525 19.524 19.000 -0.002 0.000 1.047 114 A HN 2.046 nan 8.150 nan 0.000 0.494 115 Y N 1.309 121.587 120.300 -0.038 0.000 2.556 115 Y HA 0.295 4.844 4.550 -0.001 0.000 0.352 115 Y C -0.701 175.110 175.900 -0.148 0.000 1.006 115 Y CA -1.229 56.800 58.100 -0.118 0.000 1.277 115 Y CB 0.295 38.703 38.460 -0.088 0.000 1.136 115 Y HN 0.552 nan 8.280 nan 0.000 0.523 116 D N 5.470 125.491 120.400 -0.633 0.000 2.713 116 D HA 0.312 4.951 4.640 -0.001 0.000 0.229 116 D C 0.217 176.027 176.300 -0.818 0.000 1.136 116 D CA 0.401 54.063 54.000 -0.563 0.000 1.010 116 D CB 0.242 40.889 40.800 -0.255 0.000 1.084 116 D HN 0.812 nan 8.370 nan 0.000 0.495 117 G N 0.909 108.914 108.800 -1.325 0.000 2.727 117 G HA2 0.552 4.512 3.960 -0.001 0.000 0.289 117 G HA3 0.552 4.512 3.960 -0.001 0.000 0.289 117 G C -2.916 171.781 174.900 -0.339 0.000 1.418 117 G CA -1.102 43.478 45.100 -0.866 0.000 0.818 117 G HN -0.055 nan 8.290 nan 0.000 0.486 118 P HA 0.248 nan 4.420 nan 0.000 0.272 118 P C -0.513 176.891 177.300 0.173 0.000 1.223 118 P CA -0.312 62.814 63.100 0.043 0.000 0.784 118 P CB 1.208 32.931 31.700 0.038 0.000 0.923 119 R N 0.985 121.557 120.500 0.120 0.000 4.680 119 R HA 0.220 4.559 4.340 -0.001 0.000 0.222 119 R C 0.618 176.972 176.300 0.090 0.000 1.803 119 R CA -0.087 56.095 56.100 0.136 0.000 1.560 119 R CB -0.544 29.809 30.300 0.089 0.000 1.412 119 R HN 0.592 nan 8.270 nan 0.000 0.815 120 T N -4.409 110.201 114.554 0.092 0.000 2.916 120 T HA 0.519 4.868 4.350 -0.001 0.000 0.292 120 T C 1.209 175.934 174.700 0.041 0.000 1.064 120 T CA -0.519 61.614 62.100 0.055 0.000 1.011 120 T CB 2.073 70.967 68.868 0.043 0.000 1.152 120 T HN 0.084 nan 8.240 nan 0.000 0.510 121 A N 1.086 123.916 122.820 0.017 0.000 1.858 121 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 121 A C 1.938 179.520 177.584 -0.002 0.000 1.190 121 A CA 1.865 53.898 52.037 -0.008 0.000 0.617 121 A CB -1.215 17.774 19.000 -0.018 0.000 0.827 121 A HN 0.901 nan 8.150 nan 0.000 0.443 122 D N -0.352 120.054 120.400 0.011 0.000 2.123 122 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 122 D C 2.085 178.412 176.300 0.046 0.000 0.992 122 D CA 1.560 55.571 54.000 0.019 0.000 0.833 122 D CB -0.752 40.059 40.800 0.018 0.000 0.954 122 D HN 0.433 nan 8.370 nan 0.000 0.455 123 G N 0.947 109.790 108.800 0.071 0.000 2.418 123 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 123 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 123 G C 1.641 176.642 174.900 0.168 0.000 1.158 123 G CA 0.321 45.501 45.100 0.134 0.000 0.771 123 G HN 0.188 nan 8.290 nan 0.000 0.545 124 I N 0.743 121.349 120.570 0.061 0.000 2.163 124 I HA -0.104 4.065 4.170 -0.001 0.000 0.240 124 I C 2.991 179.095 176.117 -0.020 0.000 1.081 124 I CA 0.762 62.007 61.300 -0.092 0.000 1.353 124 I CB -1.150 36.736 38.000 -0.189 0.000 1.054 124 I HN 0.029 nan 8.210 nan 0.000 0.407 125 V N 1.677 121.580 119.914 -0.019 0.000 2.287 125 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 125 V C 2.793 178.904 176.094 0.028 0.000 1.053 125 V CA 2.305 64.597 62.300 -0.014 0.000 1.027 125 V CB -1.027 30.781 31.823 -0.024 0.000 0.646 125 V HN 0.575 nan 8.190 nan 0.000 0.447 126 S N -0.175 115.559 115.700 0.056 0.000 2.348 126 S HA -0.324 4.145 4.470 -0.001 0.000 0.221 126 S C 1.967 176.628 174.600 0.101 0.000 1.033 126 S CA 1.902 60.142 58.200 0.065 0.000 1.010 126 S CB -0.838 62.401 63.200 0.066 0.000 0.891 126 S HN 0.765 nan 8.310 nan 0.000 0.442 127 H N 1.689 120.806 119.070 0.078 0.000 2.290 127 H HA 0.057 4.612 4.556 -0.001 0.000 0.298 127 H C 1.959 177.337 175.328 0.084 0.000 1.087 127 H CA 2.103 58.221 56.048 0.116 0.000 1.291 127 H CB -0.438 29.478 29.762 0.257 0.000 1.369 127 H HN 0.341 nan 8.280 nan 0.000 0.492 128 L N 0.056 121.386 121.223 0.179 0.000 2.141 128 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 128 L C 2.555 179.438 176.870 0.021 0.000 1.094 128 L CA 1.222 56.116 54.840 0.090 0.000 0.763 128 L CB -0.301 41.792 42.059 0.057 0.000 0.908 128 L HN 0.291 nan 8.230 nan 0.000 0.437 129 K N 0.097 120.509 120.400 0.019 0.000 2.097 129 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 129 K C 2.178 178.786 176.600 0.014 0.000 1.049 129 K CA 1.220 57.515 56.287 0.014 0.000 0.933 129 K CB 0.028 32.537 32.500 0.015 0.000 0.717 129 K HN -0.035 nan 8.250 nan 0.000 0.442 130 K N 1.357 121.753 120.400 -0.007 0.000 2.103 130 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 130 K C 2.035 178.620 176.600 -0.025 0.000 1.052 130 K CA 1.423 57.709 56.287 -0.002 0.000 0.945 130 K CB -0.120 32.359 32.500 -0.034 0.000 0.722 130 K HN -0.058 nan 8.250 nan 0.000 0.443 131 Q N 0.061 119.807 119.800 -0.090 0.000 2.170 131 Q HA 0.047 4.386 4.340 -0.001 0.000 0.203 131 Q C 1.038 177.035 176.000 -0.005 0.000 0.976 131 Q CA 1.633 57.394 55.803 -0.069 0.000 0.858 131 Q CB -0.386 28.313 28.738 -0.065 0.000 0.907 131 Q HN 0.344 nan 8.270 nan 0.000 0.433 132 A N 0.126 122.950 122.820 0.007 0.000 2.281 132 A HA 0.391 4.710 4.320 -0.001 0.000 0.231 132 A C 1.201 178.799 177.584 0.024 0.000 1.317 132 A CA 0.498 52.546 52.037 0.017 0.000 0.959 132 A CB -1.607 17.402 19.000 0.015 0.000 0.900 132 A HN 0.556 nan 8.150 nan 0.000 0.497 133 G N 0.848 109.665 108.800 0.028 0.000 2.514 133 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.799 133 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.799 133 G C -1.649 173.281 174.900 0.051 0.000 1.372 133 G CA 0.343 45.470 45.100 0.044 0.000 0.906 133 G HN 0.489 nan 8.290 nan 0.000 0.525 134 P HA 0.298 nan 4.420 nan 0.000 0.270 134 P C 1.122 178.456 177.300 0.056 0.000 1.221 134 P CA 0.802 63.929 63.100 0.046 0.000 0.788 134 P CB 0.027 31.763 31.700 0.060 0.000 0.904 135 A N 0.636 123.471 122.820 0.025 0.000 1.903 135 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 135 A C 1.329 178.953 177.584 0.067 0.000 1.191 135 A CA 2.024 54.058 52.037 -0.005 0.000 0.638 135 A CB -0.897 18.040 19.000 -0.105 0.000 0.823 135 A HN 0.518 nan 8.150 nan 0.000 0.451 136 S N -1.103 114.670 115.700 0.121 0.000 2.519 136 S HA 0.511 4.980 4.470 -0.001 0.000 0.309 136 S C -0.702 173.987 174.600 0.149 0.000 1.100 136 S CA -0.686 57.669 58.200 0.258 0.000 1.059 136 S CB 1.313 64.815 63.200 0.502 0.000 1.008 136 S HN 0.287 nan 8.310 nan 0.000 0.478 137 V N 8.127 128.027 119.914 -0.024 0.000 2.455 137 V HA 0.360 4.479 4.120 -0.001 0.000 0.273 137 V C -1.857 173.938 176.094 -0.498 0.000 1.045 137 V CA -1.610 60.578 62.300 -0.188 0.000 0.976 137 V CB 0.838 32.564 31.823 -0.162 0.000 0.993 137 V HN 0.721 nan 8.190 nan 0.000 0.475 138 P HA 0.268 nan 4.420 nan 0.000 0.276 138 P C -1.006 176.115 177.300 -0.298 0.000 1.235 138 P CA -0.171 62.593 63.100 -0.560 0.000 0.772 138 P CB 1.007 32.617 31.700 -0.150 0.000 0.871 139 L N 4.840 125.905 121.223 -0.263 0.000 2.298 139 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 139 L C 1.631 178.478 176.870 -0.037 0.000 1.013 139 L CA -0.544 54.227 54.840 -0.114 0.000 0.824 139 L CB 1.721 43.734 42.059 -0.076 0.000 1.221 139 L HN 0.305 nan 8.230 nan 0.000 0.418 140 R N 0.502 121.000 120.500 -0.003 0.000 2.265 140 R HA 0.125 4.465 4.340 -0.001 0.000 0.194 140 R C 0.213 176.532 176.300 0.031 0.000 0.931 140 R CA 0.375 56.485 56.100 0.017 0.000 1.032 140 R CB 0.483 30.794 30.300 0.018 0.000 0.980 140 R HN 0.723 nan 8.270 nan 0.000 0.497 141 T N -3.120 111.463 114.554 0.048 0.000 2.900 141 T HA 0.244 4.593 4.350 -0.001 0.000 0.303 141 T C 0.510 175.274 174.700 0.106 0.000 1.142 141 T CA -0.938 61.198 62.100 0.061 0.000 1.007 141 T CB 2.499 71.399 68.868 0.054 0.000 1.156 141 T HN -0.085 nan 8.240 nan 0.000 0.490 142 E N 0.230 120.494 120.200 0.106 0.000 2.209 142 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 142 E C 1.772 178.499 176.600 0.211 0.000 0.993 142 E CA 1.047 57.555 56.400 0.179 0.000 0.819 142 E CB 0.094 29.871 29.700 0.129 0.000 0.745 142 E HN 0.734 nan 8.360 nan 0.000 0.477 143 E N 1.521 121.798 120.200 0.129 0.000 2.051 143 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 143 E C 1.714 178.373 176.600 0.099 0.000 0.991 143 E CA 1.212 57.670 56.400 0.097 0.000 0.799 143 E CB 0.073 29.811 29.700 0.064 0.000 0.748 143 E HN 0.337 nan 8.360 nan 0.000 0.449 144 E N -0.469 119.795 120.200 0.107 0.000 2.077 144 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 144 E C 1.994 178.679 176.600 0.142 0.000 0.989 144 E CA 1.034 57.495 56.400 0.101 0.000 0.800 144 E CB -0.308 29.437 29.700 0.075 0.000 0.746 144 E HN 0.221 nan 8.360 nan 0.000 0.452 145 F N 2.267 122.231 119.950 0.023 0.000 2.026 145 F HA -0.223 4.304 4.527 -0.001 0.000 0.296 145 F C 2.009 177.828 175.800 0.031 0.000 1.133 145 F CA 1.744 59.756 58.000 0.020 0.000 1.188 145 F CB -0.177 38.840 39.000 0.029 0.000 0.968 145 F HN -0.226 nan 8.300 nan 0.000 0.476 146 K N 0.177 120.550 120.400 -0.044 0.000 2.127 146 K HA -0.291 4.028 4.320 -0.001 0.000 0.208 146 K C 2.202 178.693 176.600 -0.181 0.000 1.047 146 K CA 2.105 58.287 56.287 -0.174 0.000 0.927 146 K CB -0.375 32.138 32.500 0.022 0.000 0.716 146 K HN 0.315 nan 8.250 nan 0.000 0.450 147 K N 0.211 120.569 120.400 -0.069 0.000 2.217 147 K HA -0.121 4.198 4.320 -0.001 0.000 0.202 147 K C 1.907 178.465 176.600 -0.070 0.000 1.051 147 K CA 0.822 57.079 56.287 -0.050 0.000 0.952 147 K CB -0.048 32.456 32.500 0.007 0.000 0.736 147 K HN 0.050 nan 8.250 nan 0.000 0.453 148 F N 1.920 121.743 119.950 -0.212 0.000 2.163 148 F HA -0.013 4.513 4.527 -0.001 0.000 0.297 148 F C 1.507 177.149 175.800 -0.263 0.000 1.094 148 F CA 0.982 58.861 58.000 -0.202 0.000 1.290 148 F CB 0.069 38.958 39.000 -0.186 0.000 1.017 148 F HN 0.034 nan 8.300 nan 0.000 0.483 149 I N -0.782 119.567 120.570 -0.369 0.000 3.812 149 I HA 0.206 4.376 4.170 -0.001 0.000 0.319 149 I C 0.831 176.757 176.117 -0.319 0.000 1.353 149 I CA 0.646 61.676 61.300 -0.450 0.000 1.170 149 I CB -0.654 36.853 38.000 -0.820 0.000 1.057 149 I HN 0.172 nan 8.210 nan 0.000 0.411 150 S N -1.722 113.824 115.700 -0.255 0.000 2.602 150 S HA 0.216 4.685 4.470 -0.001 0.000 0.240 150 S C 0.124 174.647 174.600 -0.129 0.000 0.992 150 S CA -0.630 57.479 58.200 -0.151 0.000 0.971 150 S CB -0.350 62.780 63.200 -0.117 0.000 0.855 150 S HN 0.544 nan 8.310 nan 0.000 0.481 151 D N 1.558 121.846 120.400 -0.185 0.000 2.383 151 D HA 0.324 4.964 4.640 -0.001 0.000 0.248 151 D C 1.002 177.266 176.300 -0.061 0.000 1.170 151 D CA -0.332 53.573 54.000 -0.159 0.000 0.977 151 D CB 0.930 41.568 40.800 -0.270 0.000 1.120 151 D HN 0.003 nan 8.370 nan 0.000 0.481 152 K N 0.052 120.433 120.400 -0.033 0.000 2.296 152 K HA 0.027 4.346 4.320 -0.001 0.000 0.200 152 K C -0.213 176.449 176.600 0.104 0.000 1.048 152 K CA 0.411 56.728 56.287 0.051 0.000 0.966 152 K CB 0.168 32.657 32.500 -0.020 0.000 0.754 152 K HN 0.442 nan 8.250 nan 0.000 0.466 153 D N -0.134 120.278 120.400 0.021 0.000 2.387 153 D HA 0.291 4.930 4.640 -0.001 0.000 0.255 153 D C -0.318 175.985 176.300 0.005 0.000 1.081 153 D CA -0.364 53.656 54.000 0.034 0.000 0.994 153 D CB 1.114 41.924 40.800 0.017 0.000 1.127 153 D HN 0.054 nan 8.370 nan 0.000 0.513 154 A N 0.103 122.943 122.820 0.033 0.000 2.327 154 A HA 0.504 4.823 4.320 -0.001 0.000 0.255 154 A C -0.172 177.412 177.584 0.000 0.000 1.099 154 A CA -0.038 52.012 52.037 0.021 0.000 0.801 154 A CB 0.300 19.300 19.000 -0.001 0.000 1.062 154 A HN 0.339 nan 8.150 nan 0.000 0.496 155 S N -0.492 115.254 115.700 0.078 0.000 2.594 155 S HA 0.531 5.001 4.470 -0.001 0.000 0.296 155 S C -1.081 173.661 174.600 0.236 0.000 1.124 155 S CA -0.272 58.031 58.200 0.171 0.000 1.011 155 S CB 1.013 64.338 63.200 0.208 0.000 1.016 155 S HN 0.454 nan 8.310 nan 0.000 0.485 156 I N 3.024 123.666 120.570 0.121 0.000 2.330 156 I HA 0.372 4.542 4.170 -0.001 0.000 0.286 156 I C -0.564 175.733 176.117 0.299 0.000 1.025 156 I CA -0.397 60.954 61.300 0.085 0.000 1.197 156 I CB 1.010 38.799 38.000 -0.351 0.000 1.358 156 I HN 0.266 nan 8.210 nan 0.000 0.467 157 V N 5.228 125.323 119.914 0.301 0.000 2.384 157 V HA 0.725 4.845 4.120 -0.001 0.000 0.287 157 V C 0.661 176.531 176.094 -0.374 0.000 1.020 157 V CA -0.662 61.666 62.300 0.045 0.000 0.850 157 V CB 1.558 33.435 31.823 0.089 0.000 0.987 157 V HN 0.823 nan 8.190 nan 0.000 0.436 158 G N 3.507 111.857 108.800 -0.749 0.000 2.348 158 G HA2 0.632 4.591 3.960 -0.001 0.000 0.312 158 G HA3 0.632 4.591 3.960 -0.001 0.000 0.312 158 G C -1.133 172.905 174.900 -1.438 0.000 1.126 158 G CA -0.241 44.060 45.100 -1.332 0.000 0.865 158 G HN 0.452 nan 8.290 nan 0.000 0.474 159 F N 1.662 120.882 119.950 -1.217 0.000 2.403 159 F HA 0.542 5.068 4.527 -0.001 0.000 0.355 159 F C -0.705 174.396 175.800 -1.166 0.000 1.119 159 F CA -0.711 56.781 58.000 -0.848 0.000 1.007 159 F CB 1.656 40.387 39.000 -0.449 0.000 1.194 159 F HN 0.231 nan 8.300 nan 0.000 0.443 160 F N 1.740 121.596 119.950 -0.158 0.000 2.557 160 F HA 0.273 4.799 4.527 -0.001 0.000 0.316 160 F C 0.408 176.191 175.800 -0.029 0.000 1.141 160 F CA -1.364 56.556 58.000 -0.134 0.000 0.922 160 F CB 1.549 40.361 39.000 -0.314 0.000 1.194 160 F HN 0.387 nan 8.300 nan 0.000 0.443 161 D N -1.063 119.435 120.400 0.163 0.000 2.360 161 D HA 0.017 4.656 4.640 -0.001 0.000 0.210 161 D C -0.098 176.285 176.300 0.138 0.000 1.047 161 D CA 0.298 54.371 54.000 0.122 0.000 0.854 161 D CB 0.019 40.865 40.800 0.077 0.000 0.936 161 D HN 0.402 nan 8.370 nan 0.000 0.514 162 D N -0.085 120.421 120.400 0.176 0.000 2.381 162 D HA 0.193 4.832 4.640 -0.001 0.000 0.235 162 D C 1.134 177.528 176.300 0.156 0.000 1.068 162 D CA -0.504 53.595 54.000 0.164 0.000 0.832 162 D CB 1.885 42.778 40.800 0.155 0.000 1.101 162 D HN -0.111 nan 8.370 nan 0.000 0.515 163 S N 2.620 118.390 115.700 0.116 0.000 2.419 163 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 163 S C 1.188 175.616 174.600 -0.287 0.000 1.016 163 S CA 0.542 58.698 58.200 -0.073 0.000 0.974 163 S CB -0.395 62.727 63.200 -0.129 0.000 0.786 163 S HN 0.497 nan 8.310 nan 0.000 0.492 164 F N 2.952 122.884 119.950 -0.030 0.000 2.668 164 F HA 0.348 4.875 4.527 -0.001 0.000 0.297 164 F C 1.131 176.900 175.800 -0.051 0.000 1.124 164 F CA -0.616 57.351 58.000 -0.055 0.000 1.353 164 F CB 0.006 38.986 39.000 -0.034 0.000 0.992 164 F HN 0.141 nan 8.300 nan 0.000 0.524 165 S N -0.610 115.131 115.700 0.068 0.000 2.562 165 S HA 0.008 4.478 4.470 -0.001 0.000 0.281 165 S C 1.264 175.848 174.600 -0.028 0.000 1.333 165 S CA -0.489 57.737 58.200 0.044 0.000 1.052 165 S CB 1.308 64.546 63.200 0.063 0.000 0.884 165 S HN 0.525 nan 8.310 nan 0.000 0.506 166 E N 2.156 122.358 120.200 0.003 0.000 2.152 166 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 166 E C 2.078 178.654 176.600 -0.040 0.000 0.983 166 E CA 0.895 57.285 56.400 -0.015 0.000 0.818 166 E CB -0.426 29.283 29.700 0.015 0.000 0.758 166 E HN 0.887 nan 8.360 nan 0.000 0.467 167 A N 1.058 123.867 122.820 -0.019 0.000 1.877 167 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 167 A C 2.103 179.549 177.584 -0.230 0.000 1.186 167 A CA 1.772 53.809 52.037 0.000 0.000 0.620 167 A CB -0.961 18.144 19.000 0.175 0.000 0.822 167 A HN 0.405 nan 8.150 nan 0.000 0.443 168 H N 0.240 118.800 119.070 -0.849 0.000 2.422 168 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 168 H C 2.380 177.357 175.328 -0.586 0.000 1.098 168 H CA 1.621 56.778 56.048 -1.485 0.000 1.315 168 H CB -0.349 28.631 29.762 -1.302 0.000 1.382 168 H HN 0.456 nan 8.280 nan 0.000 0.523 169 S N -0.393 115.162 115.700 -0.241 0.000 2.357 169 S HA -0.089 4.380 4.470 -0.001 0.000 0.221 169 S C 1.988 176.535 174.600 -0.088 0.000 1.031 169 S CA 0.941 59.032 58.200 -0.182 0.000 0.982 169 S CB 0.009 63.122 63.200 -0.145 0.000 0.853 169 S HN 0.413 nan 8.310 nan 0.000 0.458 170 E N 0.435 120.608 120.200 -0.045 0.000 2.160 170 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 170 E C 1.667 178.283 176.600 0.028 0.000 0.991 170 E CA 0.814 57.211 56.400 -0.005 0.000 0.810 170 E CB -0.499 29.215 29.700 0.023 0.000 0.742 170 E HN 0.688 nan 8.360 nan 0.000 0.466 171 F N 1.260 121.161 119.950 -0.082 0.000 2.102 171 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 171 F C 2.147 177.908 175.800 -0.064 0.000 1.105 171 F CA 1.138 59.133 58.000 -0.009 0.000 1.239 171 F CB -0.250 38.800 39.000 0.084 0.000 0.991 171 F HN -0.083 nan 8.300 nan 0.000 0.474 172 L N 0.015 121.224 121.223 -0.024 0.000 2.131 172 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 172 L C 2.401 179.128 176.870 -0.239 0.000 1.092 172 L CA 1.357 56.100 54.840 -0.162 0.000 0.759 172 L CB -0.716 41.273 42.059 -0.116 0.000 0.903 172 L HN 0.093 nan 8.230 nan 0.000 0.435 173 K N 0.183 120.477 120.400 -0.177 0.000 2.026 173 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 173 K C 2.306 178.777 176.600 -0.215 0.000 1.048 173 K CA 1.371 57.565 56.287 -0.155 0.000 0.929 173 K CB -0.257 32.188 32.500 -0.092 0.000 0.713 173 K HN 0.284 nan 8.250 nan 0.000 0.439 174 A N 1.628 124.288 122.820 -0.267 0.000 1.858 174 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 174 A C 2.399 179.601 177.584 -0.636 0.000 1.190 174 A CA 2.014 53.864 52.037 -0.313 0.000 0.617 174 A CB -0.953 17.905 19.000 -0.237 0.000 0.827 174 A HN 0.345 nan 8.150 nan 0.000 0.443 175 A N -0.467 121.714 122.820 -1.065 0.000 1.884 175 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 175 A C 2.482 179.656 177.584 -0.683 0.000 1.197 175 A CA 2.598 53.751 52.037 -1.472 0.000 0.637 175 A CB -1.218 17.210 19.000 -0.954 0.000 0.827 175 A HN 0.492 nan 8.150 nan 0.000 0.450 176 S N 0.004 115.470 115.700 -0.390 0.000 2.359 176 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 176 S C 1.803 176.311 174.600 -0.153 0.000 1.035 176 S CA 1.682 59.758 58.200 -0.207 0.000 1.018 176 S CB -0.692 62.421 63.200 -0.146 0.000 0.876 176 S HN 0.777 nan 8.310 nan 0.000 0.448 177 N N 0.886 119.495 118.700 -0.153 0.000 2.084 177 N HA -0.030 4.709 4.740 -0.001 0.000 0.190 177 N C 1.324 176.816 175.510 -0.030 0.000 1.030 177 N CA 1.157 54.164 53.050 -0.072 0.000 0.849 177 N CB -0.190 38.267 38.487 -0.050 0.000 1.012 177 N HN 0.299 nan 8.380 nan 0.000 0.423 178 L N 0.662 121.865 121.223 -0.033 0.000 2.616 178 L HA 0.189 4.528 4.340 -0.001 0.000 0.229 178 L C 1.938 178.932 176.870 0.207 0.000 1.110 178 L CA -0.138 54.792 54.840 0.151 0.000 0.884 178 L CB -0.064 42.275 42.059 0.467 0.000 1.115 178 L HN 0.142 nan 8.230 nan 0.000 0.481 179 R N 0.002 120.542 120.500 0.067 0.000 2.276 179 R HA -0.252 4.087 4.340 -0.001 0.000 0.243 179 R C 1.342 177.685 176.300 0.072 0.000 1.161 179 R CA 1.995 58.179 56.100 0.140 0.000 1.007 179 R CB -0.679 29.633 30.300 0.018 0.000 0.867 179 R HN 0.207 nan 8.270 nan 0.000 0.472 180 D N -0.094 120.313 120.400 0.011 0.000 2.224 180 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 180 D C 0.602 176.849 176.300 -0.089 0.000 0.965 180 D CA 1.283 55.263 54.000 -0.034 0.000 0.852 180 D CB 0.132 40.929 40.800 -0.005 0.000 0.947 180 D HN 0.566 nan 8.370 nan 0.000 0.494 181 N N -2.179 116.396 118.700 -0.208 0.000 2.257 181 N HA 0.133 4.872 4.740 -0.001 0.000 0.200 181 N C -0.861 174.236 175.510 -0.688 0.000 1.163 181 N CA -0.021 52.723 53.050 -0.510 0.000 0.891 181 N CB 0.723 38.712 38.487 -0.829 0.000 1.067 181 N HN 0.059 nan 8.380 nan 0.000 0.497 182 Y N 0.178 120.544 120.300 0.111 0.000 2.576 182 Y HA 0.516 5.065 4.550 -0.001 0.000 0.346 182 Y C -0.212 175.687 175.900 -0.002 0.000 1.018 182 Y CA -1.298 56.787 58.100 -0.026 0.000 1.050 182 Y CB 1.200 39.524 38.460 -0.227 0.000 1.280 182 Y HN -0.371 nan 8.280 nan 0.000 0.474 183 R N 1.449 121.988 120.500 0.064 0.000 2.207 183 R HA 0.488 4.828 4.340 -0.001 0.000 0.334 183 R C -1.669 174.708 176.300 0.128 0.000 1.013 183 R CA -0.289 55.907 56.100 0.159 0.000 0.858 183 R CB 0.401 30.739 30.300 0.062 0.000 1.094 183 R HN 0.433 nan 8.270 nan 0.000 0.457 184 F N 1.392 121.545 119.950 0.338 0.000 2.458 184 F HA 0.705 5.231 4.527 -0.001 0.000 0.330 184 F C 0.425 176.287 175.800 0.104 0.000 1.082 184 F CA -0.552 57.598 58.000 0.250 0.000 0.995 184 F CB 2.055 41.101 39.000 0.077 0.000 1.170 184 F HN 0.487 nan 8.300 nan 0.000 0.478 185 A N 1.688 124.624 122.820 0.193 0.000 2.612 185 A HA 0.803 5.122 4.320 -0.001 0.000 0.293 185 A C -1.848 175.712 177.584 -0.039 0.000 1.075 185 A CA -0.714 51.140 52.037 -0.306 0.000 0.680 185 A CB 1.357 19.602 19.000 -1.259 0.000 1.279 185 A HN 0.983 nan 8.150 nan 0.000 0.411 186 H N -1.484 117.506 119.070 -0.133 0.000 3.037 186 H HA 0.911 5.467 4.556 -0.001 0.000 0.355 186 H C -0.688 174.500 175.328 -0.233 0.000 1.263 186 H CA -0.113 55.778 56.048 -0.261 0.000 1.129 186 H CB 1.670 31.382 29.762 -0.083 0.000 1.861 186 H HN 0.893 nan 8.280 nan 0.000 0.546 187 T N 0.120 114.580 114.554 -0.156 0.000 2.802 187 T HA 0.272 4.621 4.350 -0.001 0.000 0.311 187 T C -0.734 173.971 174.700 0.010 0.000 1.405 187 T CA -0.302 61.761 62.100 -0.062 0.000 1.016 187 T CB 1.090 69.881 68.868 -0.128 0.000 1.352 187 T HN 0.990 nan 8.240 nan 0.000 0.498 188 N N 1.377 120.114 118.700 0.062 0.000 2.143 188 N HA 0.078 4.817 4.740 -0.001 0.000 0.222 188 N C -0.004 175.540 175.510 0.056 0.000 1.264 188 N CA -0.056 53.041 53.050 0.079 0.000 0.897 188 N CB 0.140 38.693 38.487 0.110 0.000 1.092 188 N HN 0.353 nan 8.380 nan 0.000 0.516 189 V N 2.832 122.768 119.914 0.037 0.000 2.555 189 V HA -0.116 4.003 4.120 -0.001 0.000 0.299 189 V C 1.961 178.065 176.094 0.017 0.000 1.012 189 V CA 0.572 62.885 62.300 0.023 0.000 1.180 189 V CB -0.184 31.643 31.823 0.007 0.000 0.887 189 V HN 0.362 nan 8.190 nan 0.000 0.476 190 E N 4.920 125.128 120.200 0.014 0.000 2.119 190 E HA -0.275 4.075 4.350 -0.001 0.000 0.221 190 E C 2.086 178.674 176.600 -0.021 0.000 1.062 190 E CA 2.579 58.980 56.400 0.001 0.000 0.894 190 E CB -0.334 29.366 29.700 0.000 0.000 0.785 190 E HN 0.793 nan 8.360 nan 0.000 0.472 191 S N 0.189 115.872 115.700 -0.029 0.000 2.392 191 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 191 S C 1.864 176.410 174.600 -0.090 0.000 1.041 191 S CA 1.497 59.663 58.200 -0.057 0.000 1.100 191 S CB -0.629 62.544 63.200 -0.045 0.000 1.029 191 S HN 0.237 nan 8.310 nan 0.000 0.424 192 L N 1.434 122.613 121.223 -0.074 0.000 1.978 192 L HA -0.144 4.196 4.340 -0.001 0.000 0.218 192 L C 2.543 179.395 176.870 -0.029 0.000 1.075 192 L CA 1.698 56.506 54.840 -0.053 0.000 0.767 192 L CB -2.007 40.023 42.059 -0.049 0.000 0.890 192 L HN 0.228 nan 8.230 nan 0.000 0.434 193 V N 0.096 120.039 119.914 0.049 0.000 2.324 193 V HA -0.329 3.790 4.120 -0.001 0.000 0.250 193 V C 2.249 178.276 176.094 -0.112 0.000 1.060 193 V CA 2.102 64.413 62.300 0.018 0.000 1.042 193 V CB -0.918 30.930 31.823 0.041 0.000 0.650 193 V HN 0.526 nan 8.190 nan 0.000 0.450 194 N N -0.160 118.473 118.700 -0.113 0.000 2.080 194 N HA -0.220 4.519 4.740 -0.001 0.000 0.189 194 N C 2.022 177.400 175.510 -0.221 0.000 1.036 194 N CA 1.296 54.264 53.050 -0.135 0.000 0.846 194 N CB -0.165 38.259 38.487 -0.105 0.000 1.015 194 N HN 0.649 nan 8.380 nan 0.000 0.423 195 E N 0.243 120.252 120.200 -0.318 0.000 2.153 195 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 195 E C 0.504 176.689 176.600 -0.693 0.000 0.988 195 E CA 1.115 57.206 56.400 -0.513 0.000 0.811 195 E CB 0.084 29.381 29.700 -0.671 0.000 0.746 195 E HN 0.495 nan 8.360 nan 0.000 0.466 196 Y N -0.288 119.734 120.300 -0.463 0.000 2.485 196 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 196 Y C -0.335 175.294 175.900 -0.452 0.000 1.173 196 Y CA -0.192 57.554 58.100 -0.590 0.000 1.252 196 Y CB 0.787 38.483 38.460 -1.274 0.000 1.123 196 Y HN -0.038 nan 8.280 nan 0.000 0.524 197 D N -2.172 118.099 120.400 -0.215 0.000 2.694 197 D HA 0.176 4.815 4.640 -0.001 0.000 0.260 197 D C -0.429 175.809 176.300 -0.104 0.000 1.250 197 D CA -0.239 53.680 54.000 -0.135 0.000 0.763 197 D CB 1.171 41.896 40.800 -0.125 0.000 1.311 197 D HN -0.207 nan 8.370 nan 0.000 0.420 198 D N -0.677 119.682 120.400 -0.068 0.000 2.525 198 D HA 0.018 4.657 4.640 -0.001 0.000 0.248 198 D C 0.935 177.216 176.300 -0.032 0.000 1.000 198 D CA 0.321 54.290 54.000 -0.051 0.000 0.923 198 D CB 0.047 40.823 40.800 -0.040 0.000 1.101 198 D HN 0.401 nan 8.370 nan 0.000 0.493 199 N N 0.856 119.544 118.700 -0.020 0.000 2.434 199 N HA 0.052 4.791 4.740 -0.001 0.000 0.196 199 N C 1.304 176.820 175.510 0.011 0.000 1.183 199 N CA 0.835 53.885 53.050 0.000 0.000 0.849 199 N CB 0.619 39.113 38.487 0.012 0.000 0.992 199 N HN 0.205 nan 8.380 nan 0.000 0.460 200 G N 1.449 110.245 108.800 -0.006 0.000 2.168 200 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.263 200 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.263 200 G C -0.303 174.604 174.900 0.011 0.000 0.977 200 G CA 0.587 45.693 45.100 0.009 0.000 0.659 200 G HN 0.697 nan 8.290 nan 0.000 0.533 201 E N -1.403 118.782 120.200 -0.025 0.000 2.404 201 E HA 0.585 4.934 4.350 -0.001 0.000 0.298 201 E C -0.086 176.428 176.600 -0.144 0.000 0.908 201 E CA -0.526 55.821 56.400 -0.088 0.000 0.808 201 E CB 1.141 30.947 29.700 0.175 0.000 1.380 201 E HN 1.108 nan 8.360 nan 0.000 0.392 202 G N 2.217 110.834 108.800 -0.306 0.000 2.708 202 G HA2 0.707 4.666 3.960 -0.001 0.000 0.289 202 G HA3 0.707 4.666 3.960 -0.001 0.000 0.289 202 G C -1.291 173.479 174.900 -0.216 0.000 1.416 202 G CA -0.928 44.070 45.100 -0.170 0.000 0.829 202 G HN 0.434 nan 8.290 nan 0.000 0.480 203 I N 0.822 121.341 120.570 -0.086 0.000 2.512 203 I HA 0.363 4.532 4.170 -0.001 0.000 0.287 203 I C -1.009 175.168 176.117 0.100 0.000 1.069 203 I CA -0.708 60.576 61.300 -0.027 0.000 1.056 203 I CB 2.103 40.059 38.000 -0.073 0.000 1.229 203 I HN 0.108 nan 8.210 nan 0.000 0.429 204 I N 6.600 127.280 120.570 0.184 0.000 2.404 204 I HA 0.415 4.584 4.170 -0.001 0.000 0.293 204 I C -0.372 175.695 176.117 -0.084 0.000 0.992 204 I CA -0.665 60.627 61.300 -0.012 0.000 1.149 204 I CB 1.958 39.828 38.000 -0.217 0.000 1.315 204 I HN 0.469 nan 8.210 nan 0.000 0.446 205 L N 6.309 127.460 121.223 -0.120 0.000 2.282 205 L HA 0.503 4.842 4.340 -0.001 0.000 0.288 205 L C -1.379 175.314 176.870 -0.296 0.000 1.033 205 L CA -0.412 54.378 54.840 -0.085 0.000 0.807 205 L CB 0.942 42.976 42.059 -0.042 0.000 1.209 205 L HN 0.314 nan 8.230 nan 0.000 0.423 206 F N 4.188 124.157 119.950 0.032 0.000 2.402 206 F HA 0.505 5.031 4.527 -0.001 0.000 0.355 206 F C 0.354 176.142 175.800 -0.020 0.000 1.123 206 F CA -0.594 57.414 58.000 0.015 0.000 1.021 206 F CB 1.299 40.303 39.000 0.007 0.000 1.160 206 F HN 0.355 nan 8.300 nan 0.000 0.451 207 R N 3.293 123.866 120.500 0.122 0.000 2.441 207 R HA 0.333 4.672 4.340 -0.001 0.000 0.284 207 R C -2.439 173.885 176.300 0.040 0.000 1.070 207 R CA -1.705 54.427 56.100 0.053 0.000 1.047 207 R CB 0.343 30.657 30.300 0.024 0.000 1.016 207 R HN 0.273 nan 8.270 nan 0.000 0.477 208 P HA -0.129 nan 4.420 nan 0.000 0.259 208 P C 0.426 177.666 177.300 -0.100 0.000 1.163 208 P CA 0.543 63.613 63.100 -0.051 0.000 0.760 208 P CB 0.649 32.269 31.700 -0.134 0.000 0.762 209 S N 2.924 118.627 115.700 0.006 0.000 2.419 209 S HA -0.228 4.242 4.470 -0.001 0.000 0.233 209 S C 1.616 176.223 174.600 0.011 0.000 1.016 209 S CA 1.055 59.268 58.200 0.021 0.000 0.974 209 S CB -1.127 62.102 63.200 0.049 0.000 0.786 209 S HN 0.657 nan 8.310 nan 0.000 0.492 210 H N 1.079 120.133 119.070 -0.027 0.000 2.561 210 H HA 0.198 4.753 4.556 -0.001 0.000 0.278 210 H C 1.324 176.603 175.328 -0.083 0.000 1.014 210 H CA 0.739 56.765 56.048 -0.037 0.000 1.211 210 H CB -0.370 29.344 29.762 -0.080 0.000 1.365 210 H HN 0.466 nan 8.280 nan 0.000 0.594 211 L N 1.214 122.145 121.223 -0.486 0.000 2.808 211 L HA 0.162 4.502 4.340 -0.001 0.000 0.246 211 L C 0.338 177.161 176.870 -0.079 0.000 1.153 211 L CA -0.283 54.361 54.840 -0.327 0.000 0.956 211 L CB 0.408 42.209 42.059 -0.429 0.000 1.270 211 L HN -0.023 nan 8.230 nan 0.000 0.528 212 T N 2.990 117.521 114.554 -0.039 0.000 2.946 212 T HA 0.053 4.402 4.350 -0.001 0.000 0.312 212 T C 0.131 174.861 174.700 0.051 0.000 1.066 212 T CA 0.405 62.516 62.100 0.019 0.000 1.138 212 T CB 0.030 68.918 68.868 0.033 0.000 1.014 212 T HN 0.479 nan 8.240 nan 0.000 0.544 213 N N 0.965 119.697 118.700 0.052 0.000 2.636 213 N HA 0.099 4.838 4.740 -0.001 0.000 0.261 213 N C 0.078 175.551 175.510 -0.061 0.000 1.195 213 N CA -1.056 52.031 53.050 0.062 0.000 0.902 213 N CB 1.492 40.115 38.487 0.227 0.000 1.627 213 N HN 0.577 nan 8.380 nan 0.000 0.491 214 K N -0.059 120.169 120.400 -0.287 0.000 2.585 214 K HA 0.009 4.328 4.320 -0.001 0.000 0.194 214 K C -0.119 176.082 176.600 -0.666 0.000 1.037 214 K CA 0.927 56.916 56.287 -0.497 0.000 0.964 214 K CB -0.539 31.593 32.500 -0.613 0.000 0.787 214 K HN 0.357 nan 8.250 nan 0.000 0.488 215 F N 1.820 121.770 119.950 -0.001 0.000 2.731 215 F HA 0.185 4.712 4.527 -0.001 0.000 0.298 215 F C 0.248 176.048 175.800 0.000 0.000 1.106 215 F CA -0.430 57.566 58.000 -0.006 0.000 1.329 215 F CB 0.405 39.396 39.000 -0.015 0.000 1.100 215 F HN 0.154 nan 8.300 nan 0.000 0.592 216 E N -1.001 119.269 120.200 0.117 0.000 2.380 216 E HA 0.210 4.559 4.350 -0.001 0.000 0.281 216 E C -1.766 174.862 176.600 0.047 0.000 0.999 216 E CA -0.984 55.465 56.400 0.081 0.000 0.800 216 E CB 1.226 30.986 29.700 0.101 0.000 1.228 216 E HN -0.230 nan 8.360 nan 0.000 0.436 217 D N 1.929 122.349 120.400 0.034 0.000 2.419 217 D HA -0.021 4.618 4.640 -0.001 0.000 0.236 217 D C 0.834 177.155 176.300 0.035 0.000 1.165 217 D CA 0.152 54.169 54.000 0.029 0.000 0.882 217 D CB 0.971 41.786 40.800 0.024 0.000 1.201 217 D HN 0.564 nan 8.370 nan 0.000 0.443 218 K N -1.085 119.343 120.400 0.046 0.000 2.418 218 K HA 0.014 4.333 4.320 -0.001 0.000 0.195 218 K C 0.491 177.123 176.600 0.053 0.000 1.035 218 K CA 0.219 56.542 56.287 0.061 0.000 1.003 218 K CB 0.033 32.587 32.500 0.090 0.000 0.793 218 K HN 0.433 nan 8.250 nan 0.000 0.494 219 T N -1.925 112.634 114.554 0.009 0.000 2.909 219 T HA 0.555 4.905 4.350 -0.001 0.000 0.299 219 T C -0.857 173.801 174.700 -0.071 0.000 1.073 219 T CA -0.845 61.187 62.100 -0.114 0.000 0.999 219 T CB 2.161 70.907 68.868 -0.203 0.000 1.098 219 T HN -0.112 nan 8.240 nan 0.000 0.477 220 V N 1.655 121.522 119.914 -0.077 0.000 2.577 220 V HA 0.782 4.901 4.120 -0.001 0.000 0.303 220 V C 0.281 176.474 176.094 0.165 0.000 1.042 220 V CA -0.965 61.367 62.300 0.053 0.000 0.872 220 V CB 1.462 33.318 31.823 0.056 0.000 0.998 220 V HN 1.360 nan 8.190 nan 0.000 0.423 221 A N 3.938 126.840 122.820 0.135 0.000 2.310 221 A HA 0.670 4.990 4.320 -0.001 0.000 0.299 221 A C -0.883 176.720 177.584 0.032 0.000 1.147 221 A CA -0.374 51.717 52.037 0.090 0.000 0.818 221 A CB 0.373 19.387 19.000 0.025 0.000 1.096 221 A HN 0.890 nan 8.150 nan 0.000 0.495 222 Y N 2.203 122.275 120.300 -0.379 0.000 2.442 222 Y HA 0.296 4.846 4.550 -0.001 0.000 0.330 222 Y C 1.419 177.124 175.900 -0.325 0.000 1.129 222 Y CA 1.313 58.931 58.100 -0.803 0.000 1.365 222 Y CB 0.989 38.947 38.460 -0.836 0.000 1.233 222 Y HN 0.699 nan 8.280 nan 0.000 0.529 223 T N 0.843 115.078 114.554 -0.531 0.000 3.043 223 T HA 0.219 4.568 4.350 -0.001 0.000 0.272 223 T C -0.009 174.511 174.700 -0.300 0.000 0.990 223 T CA -0.402 61.536 62.100 -0.270 0.000 0.897 223 T CB -0.034 68.742 68.868 -0.153 0.000 1.111 223 T HN 0.547 nan 8.240 nan 0.000 0.529 224 E N 2.317 122.134 120.200 -0.639 0.000 2.442 224 E HA 0.045 4.394 4.350 -0.001 0.000 0.262 224 E C 0.798 177.379 176.600 -0.031 0.000 1.004 224 E CA -0.056 56.145 56.400 -0.332 0.000 0.928 224 E CB 0.764 30.214 29.700 -0.417 0.000 0.937 224 E HN 0.332 nan 8.360 nan 0.000 0.446 225 Q N 1.506 121.308 119.800 0.003 0.000 2.002 225 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 225 Q C 0.705 176.766 176.000 0.101 0.000 0.988 225 Q CA 1.551 57.382 55.803 0.046 0.000 0.843 225 Q CB -0.183 28.572 28.738 0.028 0.000 0.908 225 Q HN 0.218 nan 8.270 nan 0.000 0.420 226 K N 0.069 120.537 120.400 0.112 0.000 2.098 226 K HA 0.317 4.637 4.320 -0.001 0.000 0.261 226 K C -0.739 175.993 176.600 0.220 0.000 0.987 226 K CA -0.114 56.252 56.287 0.132 0.000 0.916 226 K CB 0.907 33.464 32.500 0.095 0.000 1.039 226 K HN -0.023 nan 8.250 nan 0.000 0.455 227 M N 3.439 123.139 119.600 0.166 0.000 2.043 227 M HA 0.283 4.762 4.480 -0.001 0.000 0.322 227 M C -1.190 175.165 176.300 0.093 0.000 0.962 227 M CA -0.232 55.141 55.300 0.122 0.000 0.927 227 M CB 1.044 33.662 32.600 0.030 0.000 1.466 227 M HN 0.821 nan 8.290 nan 0.000 0.412 228 T N -0.075 114.552 114.554 0.122 0.000 2.907 228 T HA 0.435 4.784 4.350 -0.001 0.000 0.292 228 T C 0.946 175.699 174.700 0.088 0.000 1.043 228 T CA -0.248 61.906 62.100 0.090 0.000 1.003 228 T CB 1.581 70.504 68.868 0.091 0.000 1.084 228 T HN 0.675 nan 8.240 nan 0.000 0.483 229 S N 1.720 117.453 115.700 0.055 0.000 2.374 229 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 229 S C 2.298 176.946 174.600 0.080 0.000 1.037 229 S CA 1.384 59.609 58.200 0.042 0.000 1.024 229 S CB -1.556 61.644 63.200 0.000 0.000 0.861 229 S HN 1.149 nan 8.310 nan 0.000 0.456 230 G N 1.967 110.816 108.800 0.083 0.000 2.421 230 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 230 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 230 G C 1.531 176.517 174.900 0.142 0.000 1.171 230 G CA 0.829 45.988 45.100 0.098 0.000 0.775 230 G HN 0.556 nan 8.290 nan 0.000 0.543 231 K N -0.164 120.339 120.400 0.172 0.000 2.097 231 K HA 0.036 4.355 4.320 -0.001 0.000 0.206 231 K C 2.460 179.282 176.600 0.369 0.000 1.049 231 K CA 0.822 57.256 56.287 0.244 0.000 0.933 231 K CB -0.224 32.442 32.500 0.278 0.000 0.717 231 K HN 0.343 nan 8.250 nan 0.000 0.442 232 I N 1.306 122.073 120.570 0.328 0.000 2.179 232 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 232 I C 2.574 178.895 176.117 0.339 0.000 1.088 232 I CA 1.272 62.784 61.300 0.355 0.000 1.357 232 I CB -0.236 37.876 38.000 0.186 0.000 1.051 232 I HN 0.152 nan 8.210 nan 0.000 0.409 233 K N 1.551 122.087 120.400 0.226 0.000 2.063 233 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 233 K C 2.088 178.782 176.600 0.156 0.000 1.048 233 K CA 1.628 58.026 56.287 0.186 0.000 0.928 233 K CB 0.011 32.602 32.500 0.151 0.000 0.713 233 K HN 0.227 nan 8.250 nan 0.000 0.442 234 K N -0.275 120.228 120.400 0.172 0.000 2.097 234 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 234 K C 2.038 178.717 176.600 0.131 0.000 1.050 234 K CA 1.402 57.768 56.287 0.132 0.000 0.938 234 K CB -0.283 32.295 32.500 0.130 0.000 0.718 234 K HN 0.168 nan 8.250 nan 0.000 0.442 235 F N 2.291 122.292 119.950 0.084 0.000 2.134 235 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 235 F C 1.764 177.560 175.800 -0.007 0.000 1.097 235 F CA 1.211 59.252 58.000 0.069 0.000 1.264 235 F CB -0.164 38.968 39.000 0.219 0.000 1.001 235 F HN -0.123 nan 8.300 nan 0.000 0.479 236 I N 0.487 120.965 120.570 -0.153 0.000 2.090 236 I HA -0.357 3.812 4.170 -0.001 0.000 0.236 236 I C 2.467 178.288 176.117 -0.494 0.000 1.064 236 I CA 1.806 62.831 61.300 -0.457 0.000 1.324 236 I CB -1.088 36.620 38.000 -0.488 0.000 1.044 236 I HN 0.182 nan 8.210 nan 0.000 0.399 237 Q N 0.742 120.378 119.800 -0.274 0.000 2.133 237 Q HA -0.292 4.047 4.340 -0.001 0.000 0.208 237 Q C 1.986 177.874 176.000 -0.186 0.000 0.991 237 Q CA 1.994 57.700 55.803 -0.163 0.000 0.867 237 Q CB -0.342 28.396 28.738 -0.000 0.000 0.911 237 Q HN 0.573 nan 8.270 nan 0.000 0.417 238 E N -0.250 119.840 120.200 -0.183 0.000 2.427 238 E HA -0.078 4.271 4.350 -0.001 0.000 0.196 238 E C 0.625 177.099 176.600 -0.210 0.000 1.028 238 E CA 0.749 57.063 56.400 -0.143 0.000 0.864 238 E CB 0.224 29.873 29.700 -0.086 0.000 0.813 238 E HN 0.394 nan 8.360 nan 0.000 0.514 239 N N -0.663 117.811 118.700 -0.378 0.000 2.129 239 N HA 0.015 4.755 4.740 -0.001 0.000 0.222 239 N C 1.424 176.740 175.510 -0.323 0.000 1.303 239 N CA -0.049 52.793 53.050 -0.346 0.000 0.897 239 N CB 0.408 38.608 38.487 -0.479 0.000 1.093 239 N HN 0.039 nan 8.380 nan 0.000 0.501 240 I N -0.596 119.700 120.570 -0.457 0.000 2.248 240 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 240 I C 0.969 176.952 176.117 -0.223 0.000 1.107 240 I CA 1.783 62.824 61.300 -0.430 0.000 1.373 240 I CB -1.225 36.390 38.000 -0.641 0.000 1.055 240 I HN -0.095 nan 8.210 nan 0.000 0.418 241 F N 2.243 122.169 119.950 -0.040 0.000 2.416 241 F HA 0.466 4.992 4.527 -0.001 0.000 0.296 241 F C 2.021 177.822 175.800 0.003 0.000 1.099 241 F CA 0.225 58.222 58.000 -0.004 0.000 1.427 241 F CB -1.241 37.769 39.000 0.018 0.000 1.079 241 F HN 0.415 nan 8.300 nan 0.000 0.536 242 G N 1.196 110.089 108.800 0.155 0.000 2.741 242 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.222 242 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.222 242 G C 0.885 175.871 174.900 0.143 0.000 1.364 242 G CA -0.097 45.072 45.100 0.115 0.000 0.866 242 G HN 0.487 nan 8.290 nan 0.000 0.555 243 I N -3.043 117.604 120.570 0.128 0.000 2.400 243 I HA 0.300 4.469 4.170 -0.001 0.000 0.248 243 I C 1.617 177.835 176.117 0.168 0.000 1.109 243 I CA 1.523 62.914 61.300 0.151 0.000 1.425 243 I CB -0.062 38.008 38.000 0.116 0.000 1.094 243 I HN 0.697 nan 8.210 nan 0.000 0.425 244 C N 4.587 123.957 119.300 0.117 0.000 2.787 244 C HA 0.577 5.037 4.460 -0.001 0.000 0.265 244 C C -2.162 172.888 174.990 0.101 0.000 1.190 244 C CA -2.005 57.082 59.018 0.115 0.000 1.616 244 C CB -0.713 27.057 27.740 0.050 0.000 1.732 244 C HN 0.353 nan 8.230 nan 0.000 0.433 245 P HA 0.110 nan 4.420 nan 0.000 0.276 245 P C -1.048 176.300 177.300 0.081 0.000 1.261 245 P CA 0.072 63.207 63.100 0.059 0.000 0.800 245 P CB 0.532 32.208 31.700 -0.040 0.000 1.066 246 H N 1.256 120.306 119.070 -0.033 0.000 2.690 246 H HA 0.346 4.902 4.556 -0.001 0.000 0.289 246 H C -0.149 175.150 175.328 -0.049 0.000 1.089 246 H CA -0.810 55.241 56.048 0.005 0.000 1.299 246 H CB 0.341 30.153 29.762 0.084 0.000 1.405 246 H HN 0.262 nan 8.280 nan 0.000 0.463 247 M N 6.309 125.965 119.600 0.093 0.000 2.194 247 M HA 0.089 4.569 4.480 -0.001 0.000 0.347 247 M C -0.473 175.876 176.300 0.082 0.000 1.439 247 M CA 0.022 55.287 55.300 -0.057 0.000 1.131 247 M CB 0.283 32.781 32.600 -0.170 0.000 1.733 247 M HN 0.720 nan 8.290 nan 0.000 0.467 248 T N 0.616 115.160 114.554 -0.017 0.000 2.940 248 T HA 0.398 4.747 4.350 -0.001 0.000 0.288 248 T C 0.749 175.571 174.700 0.203 0.000 1.045 248 T CA -0.907 61.222 62.100 0.049 0.000 1.018 248 T CB 1.327 70.090 68.868 -0.175 0.000 1.151 248 T HN 0.644 nan 8.240 nan 0.000 0.529 249 E N 0.280 120.541 120.200 0.101 0.000 2.267 249 E HA -0.148 4.201 4.350 -0.001 0.000 0.197 249 E C 1.300 177.938 176.600 0.064 0.000 0.998 249 E CA 1.322 57.777 56.400 0.092 0.000 0.830 249 E CB -0.167 29.504 29.700 -0.049 0.000 0.751 249 E HN 0.835 nan 8.360 nan 0.000 0.491 250 D N 0.842 121.257 120.400 0.026 0.000 2.162 250 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 250 D C 1.226 177.542 176.300 0.027 0.000 0.967 250 D CA 1.165 55.175 54.000 0.016 0.000 0.840 250 D CB 0.060 40.867 40.800 0.012 0.000 0.972 250 D HN 0.139 nan 8.370 nan 0.000 0.482 251 N N -0.375 118.325 118.700 -0.001 0.000 2.187 251 N HA -0.027 4.713 4.740 -0.001 0.000 0.212 251 N C 1.076 176.539 175.510 -0.079 0.000 1.152 251 N CA 0.027 53.053 53.050 -0.039 0.000 0.872 251 N CB -0.223 38.147 38.487 -0.194 0.000 1.025 251 N HN 0.224 nan 8.380 nan 0.000 0.514 252 K N 0.371 120.767 120.400 -0.007 0.000 2.063 252 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 252 K C 0.440 177.028 176.600 -0.021 0.000 1.048 252 K CA 1.510 57.781 56.287 -0.027 0.000 0.928 252 K CB -0.267 32.277 32.500 0.074 0.000 0.713 252 K HN -0.016 nan 8.250 nan 0.000 0.442 253 D N 0.850 121.263 120.400 0.022 0.000 2.350 253 D HA -0.061 4.579 4.640 -0.001 0.000 0.216 253 D C 1.738 178.063 176.300 0.043 0.000 0.968 253 D CA 0.837 54.855 54.000 0.030 0.000 0.894 253 D CB 0.157 40.979 40.800 0.037 0.000 0.909 253 D HN 0.331 nan 8.370 nan 0.000 0.520 254 L N -0.060 121.194 121.223 0.052 0.000 2.513 254 L HA 0.064 4.403 4.340 -0.001 0.000 0.222 254 L C 1.915 178.834 176.870 0.081 0.000 1.096 254 L CA 0.062 54.978 54.840 0.127 0.000 0.857 254 L CB 0.468 42.708 42.059 0.301 0.000 1.026 254 L HN -0.043 nan 8.230 nan 0.000 0.469 255 I N -0.878 119.670 120.570 -0.036 0.000 3.172 255 I HA 0.065 4.234 4.170 -0.001 0.000 0.278 255 I C 1.143 177.226 176.117 -0.057 0.000 1.174 255 I CA 0.570 61.825 61.300 -0.076 0.000 1.445 255 I CB -0.224 37.658 38.000 -0.198 0.000 1.175 255 I HN 0.236 nan 8.210 nan 0.000 0.447 256 Q N 0.044 119.809 119.800 -0.059 0.000 2.317 256 Q HA 0.442 4.781 4.340 -0.001 0.000 0.229 256 Q C 1.025 177.019 176.000 -0.011 0.000 0.984 256 Q CA 0.578 56.353 55.803 -0.047 0.000 0.911 256 Q CB 1.256 29.960 28.738 -0.056 0.000 1.217 256 Q HN 0.441 nan 8.270 nan 0.000 0.501 257 G N 0.544 109.341 108.800 -0.004 0.000 2.436 257 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.204 257 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.204 257 G C -0.036 174.874 174.900 0.017 0.000 1.026 257 G CA -0.301 44.806 45.100 0.011 0.000 0.658 257 G HN 0.423 nan 8.290 nan 0.000 0.499 258 K N 0.782 121.189 120.400 0.013 0.000 2.240 258 K HA 0.535 4.855 4.320 -0.001 0.000 0.237 258 K C -0.894 175.710 176.600 0.007 0.000 1.027 258 K CA -0.824 55.475 56.287 0.020 0.000 0.937 258 K CB 0.618 33.133 32.500 0.026 0.000 1.171 258 K HN 0.037 nan 8.250 nan 0.000 0.479 259 D N 1.581 121.990 120.400 0.017 0.000 2.451 259 D HA 0.081 4.720 4.640 -0.001 0.000 0.254 259 D C -0.986 175.260 176.300 -0.091 0.000 1.204 259 D CA 0.402 54.401 54.000 -0.002 0.000 0.896 259 D CB 0.084 40.910 40.800 0.044 0.000 1.136 259 D HN 0.122 nan 8.370 nan 0.000 0.499 260 L N 3.414 124.558 121.223 -0.132 0.000 2.436 260 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 260 L C -1.737 174.960 176.870 -0.288 0.000 0.974 260 L CA -0.787 53.927 54.840 -0.210 0.000 0.826 260 L CB 1.885 43.861 42.059 -0.138 0.000 1.291 260 L HN 0.353 nan 8.230 nan 0.000 0.406 261 L N 5.839 126.815 121.223 -0.411 0.000 2.296 261 L HA 0.681 5.021 4.340 -0.001 0.000 0.286 261 L C -1.282 175.417 176.870 -0.285 0.000 1.023 261 L CA -0.320 54.295 54.840 -0.375 0.000 0.812 261 L CB 1.094 42.867 42.059 -0.476 0.000 1.223 261 L HN 0.671 nan 8.230 nan 0.000 0.421 262 I N 5.089 125.452 120.570 -0.344 0.000 2.436 262 I HA 0.505 4.674 4.170 -0.001 0.000 0.289 262 I C -0.152 175.653 176.117 -0.519 0.000 1.010 262 I CA -0.523 60.476 61.300 -0.502 0.000 1.098 262 I CB 2.019 39.518 38.000 -0.835 0.000 1.266 262 I HN 0.689 nan 8.210 nan 0.000 0.434 263 A N 6.615 129.217 122.820 -0.363 0.000 2.249 263 A HA 0.667 4.987 4.320 -0.001 0.000 0.314 263 A C -1.306 176.149 177.584 -0.216 0.000 1.290 263 A CA -0.217 51.701 52.037 -0.198 0.000 0.893 263 A CB 0.102 19.074 19.000 -0.046 0.000 1.165 263 A HN 0.584 nan 8.150 nan 0.000 0.530 264 Y N 2.067 122.334 120.300 -0.054 0.000 2.342 264 Y HA 0.564 5.113 4.550 -0.001 0.000 0.334 264 Y C 0.272 176.191 175.900 0.031 0.000 1.067 264 Y CA 0.216 58.282 58.100 -0.056 0.000 1.128 264 Y CB 1.046 39.459 38.460 -0.078 0.000 1.200 264 Y HN 0.820 nan 8.280 nan 0.000 0.464 265 Y N -2.135 118.163 120.300 -0.004 0.000 2.900 265 Y HA 0.359 4.908 4.550 -0.001 0.000 0.322 265 Y C -1.356 174.521 175.900 -0.038 0.000 1.569 265 Y CA -1.818 56.217 58.100 -0.108 0.000 1.099 265 Y CB 0.323 38.599 38.460 -0.306 0.000 2.671 265 Y HN 0.250 nan 8.280 nan 0.000 0.375 266 D N 1.441 121.948 120.400 0.177 0.000 2.801 266 D HA 0.334 4.974 4.640 -0.001 0.000 0.232 266 D C -0.774 175.490 176.300 -0.060 0.000 1.128 266 D CA 0.186 54.224 54.000 0.064 0.000 1.003 266 D CB 0.290 41.166 40.800 0.127 0.000 1.110 266 D HN 0.448 nan 8.370 nan 0.000 0.477 267 V N 1.452 121.155 119.914 -0.353 0.000 2.427 267 V HA 0.245 4.364 4.120 -0.001 0.000 0.268 267 V C 0.200 176.189 176.094 -0.174 0.000 1.046 267 V CA -0.195 61.846 62.300 -0.431 0.000 0.970 267 V CB 0.885 32.301 31.823 -0.678 0.000 1.001 267 V HN 0.297 nan 8.190 nan 0.000 0.476 268 D N 2.926 123.234 120.400 -0.153 0.000 2.491 268 D HA 0.224 4.863 4.640 -0.001 0.000 0.232 268 D C 0.123 176.401 176.300 -0.036 0.000 1.334 268 D CA -0.442 53.555 54.000 -0.004 0.000 0.909 268 D CB 0.301 41.103 40.800 0.004 0.000 1.513 268 D HN 0.368 nan 8.370 nan 0.000 0.514 269 Y N 1.138 121.467 120.300 0.048 0.000 2.556 269 Y HA -0.101 4.448 4.550 -0.001 0.000 0.290 269 Y C 1.874 177.774 175.900 0.001 0.000 1.149 269 Y CA 1.138 59.261 58.100 0.039 0.000 1.329 269 Y CB 0.123 38.610 38.460 0.044 0.000 0.975 269 Y HN 0.461 nan 8.280 nan 0.000 0.561 270 E N 0.321 120.584 120.200 0.105 0.000 2.016 270 E HA -0.108 4.241 4.350 -0.001 0.000 0.200 270 E C 1.496 178.114 176.600 0.030 0.000 0.949 270 E CA 0.444 56.876 56.400 0.053 0.000 0.879 270 E CB -0.174 29.550 29.700 0.039 0.000 0.846 270 E HN 0.252 nan 8.360 nan 0.000 0.507 271 K N 0.891 121.302 120.400 0.019 0.000 2.633 271 K HA -0.066 4.253 4.320 -0.001 0.000 0.193 271 K C 0.201 176.800 176.600 -0.001 0.000 1.033 271 K CA 0.319 56.611 56.287 0.009 0.000 0.980 271 K CB -0.208 32.296 32.500 0.007 0.000 0.800 271 K HN 0.074 nan 8.250 nan 0.000 0.493 272 N N -0.763 117.929 118.700 -0.012 0.000 3.304 272 N HA 0.112 4.851 4.740 -0.001 0.000 0.187 272 N C -0.618 174.825 175.510 -0.113 0.000 1.482 272 N CA 0.022 53.049 53.050 -0.038 0.000 0.785 272 N CB 0.330 38.801 38.487 -0.026 0.000 1.619 272 N HN -0.051 nan 8.380 nan 0.000 0.624 273 A N 2.141 124.912 122.820 -0.081 0.000 1.909 273 A HA 0.134 4.454 4.320 -0.001 0.000 0.210 273 A C 1.815 179.345 177.584 -0.090 0.000 1.273 273 A CA 0.914 52.860 52.037 -0.152 0.000 0.654 273 A CB -0.388 18.702 19.000 0.149 0.000 0.945 273 A HN 0.482 nan 8.150 nan 0.000 0.471 274 K N -0.301 120.100 120.400 0.003 0.000 2.071 274 K HA -0.245 4.074 4.320 -0.001 0.000 0.217 274 K C 1.892 178.494 176.600 0.004 0.000 1.054 274 K CA 2.170 58.470 56.287 0.022 0.000 0.937 274 K CB -0.628 31.877 32.500 0.008 0.000 0.719 274 K HN 0.410 nan 8.250 nan 0.000 0.454 275 G N -0.209 108.571 108.800 -0.033 0.000 2.434 275 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.214 275 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.214 275 G C 1.452 176.379 174.900 0.045 0.000 1.202 275 G CA 1.033 46.113 45.100 -0.034 0.000 0.788 275 G HN 0.384 nan 8.290 nan 0.000 0.539 276 S N 1.129 116.824 115.700 -0.007 0.000 2.412 276 S HA -0.282 4.187 4.470 -0.001 0.000 0.246 276 S C 2.265 176.949 174.600 0.140 0.000 1.073 276 S CA 1.597 59.791 58.200 -0.011 0.000 1.186 276 S CB -0.555 62.139 63.200 -0.844 0.000 1.084 276 S HN 0.448 nan 8.310 nan 0.000 0.434 277 N N -0.006 118.758 118.700 0.107 0.000 2.149 277 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 277 N C 1.528 177.113 175.510 0.124 0.000 1.019 277 N CA 1.336 54.513 53.050 0.211 0.000 0.857 277 N CB -0.470 38.150 38.487 0.223 0.000 0.997 277 N HN 0.543 nan 8.380 nan 0.000 0.426 278 Y N -0.010 120.239 120.300 -0.084 0.000 2.114 278 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 278 Y C 1.972 177.683 175.900 -0.314 0.000 1.165 278 Y CA 1.901 59.842 58.100 -0.265 0.000 1.148 278 Y CB -0.618 37.550 38.460 -0.486 0.000 0.972 278 Y HN 0.117 nan 8.280 nan 0.000 0.504 279 W N -0.202 121.113 121.300 0.025 0.000 2.480 279 W HA -0.009 4.650 4.660 -0.001 0.000 0.299 279 W C 2.801 179.206 176.519 -0.191 0.000 1.187 279 W CA 0.856 58.035 57.345 -0.275 0.000 1.347 279 W CB -0.430 28.467 29.460 -0.939 0.000 1.121 279 W HN -0.175 nan 8.180 nan 0.000 0.533 280 R N 0.997 121.636 120.500 0.232 0.000 2.105 280 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 280 R C 1.781 178.144 176.300 0.105 0.000 1.135 280 R CA 1.910 58.138 56.100 0.213 0.000 0.967 280 R CB -0.538 29.935 30.300 0.288 0.000 0.861 280 R HN 0.118 nan 8.270 nan 0.000 0.442 281 N N 0.468 119.238 118.700 0.116 0.000 2.223 281 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 281 N C 1.617 177.172 175.510 0.075 0.000 1.016 281 N CA 1.250 54.411 53.050 0.186 0.000 0.863 281 N CB -0.113 38.469 38.487 0.157 0.000 0.983 281 N HN 0.357 nan 8.380 nan 0.000 0.429 282 R N 0.212 120.728 120.500 0.026 0.000 2.119 282 R HA 0.071 4.411 4.340 -0.001 0.000 0.222 282 R C 2.177 178.537 176.300 0.100 0.000 1.088 282 R CA 0.409 56.562 56.100 0.089 0.000 0.984 282 R CB -0.097 30.325 30.300 0.204 0.000 0.884 282 R HN 0.002 nan 8.270 nan 0.000 0.447 283 V N 1.357 121.328 119.914 0.094 0.000 2.270 283 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 283 V C 2.269 178.203 176.094 -0.266 0.000 1.043 283 V CA 1.805 64.139 62.300 0.057 0.000 1.014 283 V CB -0.352 31.515 31.823 0.073 0.000 0.645 283 V HN 0.300 nan 8.190 nan 0.000 0.447 284 M N -1.039 118.245 119.600 -0.526 0.000 2.279 284 M HA -0.225 4.255 4.480 -0.001 0.000 0.264 284 M C 2.255 177.592 176.300 -1.605 0.000 1.062 284 M CA 1.867 56.523 55.300 -1.073 0.000 1.099 284 M CB -0.466 31.393 32.600 -1.234 0.000 1.394 284 M HN 0.360 nan 8.290 nan 0.000 0.426 285 M N 0.264 119.096 119.600 -1.280 0.000 2.080 285 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 285 M C 1.808 178.055 176.300 -0.089 0.000 1.068 285 M CA 1.705 56.820 55.300 -0.309 0.000 1.109 285 M CB 0.023 32.693 32.600 0.116 0.000 1.342 285 M HN 0.104 nan 8.290 nan 0.000 0.405 286 V N 0.301 120.156 119.914 -0.099 0.000 2.346 286 V HA -0.112 4.007 4.120 -0.001 0.000 0.244 286 V C 2.660 178.814 176.094 0.100 0.000 1.037 286 V CA 1.475 63.825 62.300 0.083 0.000 1.029 286 V CB -1.499 30.419 31.823 0.159 0.000 0.663 286 V HN 0.617 nan 8.190 nan 0.000 0.454 287 A N 0.324 122.992 122.820 -0.253 0.000 1.884 287 A HA -0.359 3.960 4.320 -0.001 0.000 0.219 287 A C 2.322 179.778 177.584 -0.213 0.000 1.197 287 A CA 2.693 54.358 52.037 -0.620 0.000 0.637 287 A CB -0.665 17.465 19.000 -1.450 0.000 0.827 287 A HN 0.513 nan 8.150 nan 0.000 0.450 288 K N -0.223 120.071 120.400 -0.176 0.000 2.044 288 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 288 K C 2.106 178.738 176.600 0.053 0.000 1.049 288 K CA 2.005 58.301 56.287 0.014 0.000 0.927 288 K CB -0.201 32.416 32.500 0.196 0.000 0.713 288 K HN 0.547 nan 8.250 nan 0.000 0.443 289 K N -0.302 120.124 120.400 0.042 0.000 2.001 289 K HA -0.177 4.142 4.320 -0.001 0.000 0.214 289 K C 2.101 178.654 176.600 -0.077 0.000 1.050 289 K CA 2.094 58.350 56.287 -0.052 0.000 0.934 289 K CB -0.381 32.030 32.500 -0.148 0.000 0.718 289 K HN 0.107 nan 8.250 nan 0.000 0.443 290 F N 0.907 120.895 119.950 0.063 0.000 2.171 290 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 290 F C 2.182 178.022 175.800 0.065 0.000 1.090 290 F CA 0.689 58.768 58.000 0.131 0.000 1.293 290 F CB -0.311 38.828 39.000 0.231 0.000 1.013 290 F HN -0.053 nan 8.300 nan 0.000 0.486 291 L N 0.109 121.484 121.223 0.253 0.000 2.027 291 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 291 L C 2.018 178.926 176.870 0.064 0.000 1.074 291 L CA 1.786 56.730 54.840 0.172 0.000 0.745 291 L CB -1.044 41.106 42.059 0.152 0.000 0.898 291 L HN 0.048 nan 8.230 nan 0.000 0.433 292 D N -0.614 119.805 120.400 0.032 0.000 2.218 292 D HA -0.099 4.541 4.640 -0.001 0.000 0.204 292 D C 1.972 178.235 176.300 -0.061 0.000 0.976 292 D CA 1.266 55.261 54.000 -0.008 0.000 0.853 292 D CB 0.038 40.834 40.800 -0.008 0.000 0.939 292 D HN 0.350 nan 8.370 nan 0.000 0.481 293 A N -0.197 122.560 122.820 -0.105 0.000 2.239 293 A HA 0.332 4.652 4.320 -0.001 0.000 0.209 293 A C 1.879 179.290 177.584 -0.289 0.000 1.171 293 A CA 1.354 53.269 52.037 -0.204 0.000 0.768 293 A CB -0.187 18.651 19.000 -0.270 0.000 0.790 293 A HN 0.293 nan 8.150 nan 0.000 0.478 294 G N -1.828 106.854 108.800 -0.196 0.000 2.232 294 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.226 294 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.226 294 G C 0.247 175.045 174.900 -0.170 0.000 0.996 294 G CA 0.127 45.120 45.100 -0.179 0.000 0.626 294 G HN 0.626 nan 8.290 nan 0.000 0.509 295 H N 1.312 120.290 119.070 -0.153 0.000 3.016 295 H HA 0.332 4.887 4.556 -0.001 0.000 0.345 295 H C 0.373 175.683 175.328 -0.030 0.000 1.066 295 H CA 0.540 56.407 56.048 -0.302 0.000 1.390 295 H CB 0.604 29.782 29.762 -0.974 0.000 1.344 295 H HN 0.130 nan 8.280 nan 0.000 0.605 296 K N 2.517 123.070 120.400 0.254 0.000 2.307 296 K HA 0.485 4.804 4.320 -0.001 0.000 0.263 296 K C -0.642 176.181 176.600 0.371 0.000 0.973 296 K CA -0.858 55.592 56.287 0.272 0.000 0.846 296 K CB 1.739 34.351 32.500 0.186 0.000 1.100 296 K HN 0.405 nan 8.250 nan 0.000 0.438 297 L N 2.045 123.429 121.223 0.269 0.000 2.983 297 L HA 0.273 4.613 4.340 -0.001 0.000 0.249 297 L C -1.765 175.060 176.870 -0.075 0.000 0.963 297 L CA -0.307 54.572 54.840 0.066 0.000 1.011 297 L CB 1.696 43.766 42.059 0.019 0.000 1.607 297 L HN 0.506 nan 8.230 nan 0.000 0.447 298 N N 2.837 121.415 118.700 -0.203 0.000 2.487 298 N HA 0.664 5.403 4.740 -0.001 0.000 0.292 298 N C -1.388 173.892 175.510 -0.383 0.000 1.108 298 N CA -0.056 52.928 53.050 -0.110 0.000 0.956 298 N CB 1.307 39.773 38.487 -0.036 0.000 1.176 298 N HN 0.381 nan 8.380 nan 0.000 0.484 299 F N 0.230 120.175 119.950 -0.007 0.000 2.579 299 F HA 0.766 5.292 4.527 -0.001 0.000 0.324 299 F C 0.227 175.991 175.800 -0.060 0.000 1.058 299 F CA -0.743 57.232 58.000 -0.042 0.000 0.944 299 F CB 1.946 40.934 39.000 -0.020 0.000 1.245 299 F HN 0.425 nan 8.300 nan 0.000 0.477 300 A N 0.536 123.408 122.820 0.086 0.000 2.590 300 A HA 0.670 4.989 4.320 -0.001 0.000 0.294 300 A C -1.747 175.799 177.584 -0.062 0.000 1.046 300 A CA -0.738 51.296 52.037 -0.005 0.000 0.684 300 A CB 1.022 19.963 19.000 -0.098 0.000 1.279 300 A HN 1.145 nan 8.150 nan 0.000 0.415 301 V N -1.367 118.530 119.914 -0.028 0.000 2.715 301 V HA 1.035 5.155 4.120 -0.001 0.000 0.310 301 V C 0.033 176.063 176.094 -0.107 0.000 1.054 301 V CA -0.114 62.139 62.300 -0.078 0.000 0.928 301 V CB 1.105 32.947 31.823 0.033 0.000 1.007 301 V HN 2.551 nan 8.190 nan 0.000 0.437 302 A N 2.259 124.947 122.820 -0.219 0.000 2.594 302 A HA 0.782 5.101 4.320 -0.001 0.000 0.295 302 A C -0.252 177.362 177.584 0.050 0.000 1.071 302 A CA -0.124 51.925 52.037 0.021 0.000 0.685 302 A CB 1.614 20.614 19.000 0.001 0.000 1.285 302 A HN 1.678 nan 8.150 nan 0.000 0.405 303 S N 0.548 116.376 115.700 0.214 0.000 2.515 303 S HA 0.065 4.534 4.470 -0.001 0.000 0.285 303 S C 1.341 176.067 174.600 0.210 0.000 1.265 303 S CA 0.066 58.331 58.200 0.109 0.000 1.079 303 S CB 0.087 63.344 63.200 0.095 0.000 0.877 303 S HN 0.774 nan 8.310 nan 0.000 0.493 304 R N 3.993 124.562 120.500 0.116 0.000 2.200 304 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 304 R C 1.547 177.878 176.300 0.052 0.000 1.127 304 R CA 1.597 57.755 56.100 0.096 0.000 0.989 304 R CB -0.063 30.261 30.300 0.040 0.000 0.869 304 R HN 0.679 nan 8.270 nan 0.000 0.459 305 K N -1.094 119.328 120.400 0.037 0.000 2.078 305 K HA 0.033 4.352 4.320 -0.001 0.000 0.203 305 K C 1.946 178.536 176.600 -0.017 0.000 1.043 305 K CA 1.569 57.861 56.287 0.008 0.000 0.960 305 K CB 0.015 32.511 32.500 -0.007 0.000 0.761 305 K HN 0.118 nan 8.250 nan 0.000 0.448 306 T N 0.776 115.281 114.554 -0.081 0.000 2.849 306 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 306 T C 0.869 175.319 174.700 -0.417 0.000 1.066 306 T CA 1.205 63.123 62.100 -0.303 0.000 1.130 306 T CB -0.121 68.447 68.868 -0.500 0.000 0.864 306 T HN 0.055 nan 8.240 nan 0.000 0.481 307 F N 1.023 121.052 119.950 0.132 0.000 2.735 307 F HA 0.309 4.835 4.527 -0.001 0.000 0.304 307 F C 1.990 177.724 175.800 -0.110 0.000 1.119 307 F CA -0.927 57.097 58.000 0.040 0.000 1.280 307 F CB -0.266 38.782 39.000 0.081 0.000 0.994 307 F HN 0.078 nan 8.300 nan 0.000 0.520 308 S N -0.149 115.623 115.700 0.119 0.000 2.402 308 S HA -0.308 4.161 4.470 -0.001 0.000 0.233 308 S C 2.080 176.695 174.600 0.024 0.000 1.030 308 S CA 1.934 60.151 58.200 0.027 0.000 1.003 308 S CB -0.955 62.268 63.200 0.039 0.000 0.813 308 S HN 0.639 nan 8.310 nan 0.000 0.477 309 H N 1.036 120.112 119.070 0.009 0.000 2.521 309 H HA 0.162 4.718 4.556 -0.001 0.000 0.286 309 H C 1.437 176.767 175.328 0.003 0.000 1.034 309 H CA 1.367 57.419 56.048 0.005 0.000 1.278 309 H CB -0.531 29.241 29.762 0.017 0.000 1.386 309 H HN 0.608 nan 8.280 nan 0.000 0.567 310 E N 0.464 120.427 120.200 -0.395 0.000 2.250 310 E HA 0.029 4.378 4.350 -0.001 0.000 0.192 310 E C 2.030 178.517 176.600 -0.189 0.000 0.986 310 E CA -0.240 55.990 56.400 -0.283 0.000 0.849 310 E CB 0.349 29.917 29.700 -0.220 0.000 0.797 310 E HN 0.198 nan 8.360 nan 0.000 0.482 311 L N 1.349 122.435 121.223 -0.229 0.000 2.189 311 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 311 L C 2.561 179.360 176.870 -0.118 0.000 1.097 311 L CA 1.829 56.544 54.840 -0.209 0.000 0.764 311 L CB -1.518 40.388 42.059 -0.255 0.000 0.900 311 L HN 0.196 nan 8.230 nan 0.000 0.436 312 S N -1.220 114.409 115.700 -0.118 0.000 2.428 312 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 312 S C 1.368 175.887 174.600 -0.135 0.000 1.014 312 S CA 0.800 58.943 58.200 -0.095 0.000 0.957 312 S CB -0.272 62.896 63.200 -0.054 0.000 0.784 312 S HN 0.367 nan 8.310 nan 0.000 0.499 313 D N 0.872 121.113 120.400 -0.264 0.000 2.310 313 D HA 0.032 4.671 4.640 -0.001 0.000 0.212 313 D C 0.539 176.495 176.300 -0.573 0.000 0.965 313 D CA 0.771 54.514 54.000 -0.429 0.000 0.879 313 D CB -0.321 40.081 40.800 -0.664 0.000 0.921 313 D HN 0.572 nan 8.370 nan 0.000 0.510 314 F N -0.819 118.974 119.950 -0.261 0.000 2.682 314 F HA 0.343 4.869 4.527 -0.001 0.000 0.308 314 F C 1.683 176.861 175.800 -1.038 0.000 1.093 314 F CA -0.148 57.505 58.000 -0.579 0.000 1.244 314 F CB 0.480 39.265 39.000 -0.358 0.000 1.052 314 F HN -0.042 nan 8.300 nan 0.000 0.573 315 G N 1.462 109.968 108.800 -0.491 0.000 2.160 315 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 315 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 315 G C -0.185 174.600 174.900 -0.191 0.000 1.022 315 G CA -0.047 44.864 45.100 -0.316 0.000 0.741 315 G HN 0.293 nan 8.290 nan 0.000 0.508 316 L N -0.622 120.508 121.223 -0.155 0.000 2.330 316 L HA 0.787 5.127 4.340 -0.001 0.000 0.271 316 L C 0.289 177.099 176.870 -0.099 0.000 1.013 316 L CA -1.005 53.761 54.840 -0.125 0.000 0.816 316 L CB 1.725 43.696 42.059 -0.148 0.000 1.287 316 L HN 0.206 nan 8.230 nan 0.000 0.435 317 E N -0.123 120.028 120.200 -0.081 0.000 2.288 317 E HA 0.224 4.574 4.350 -0.001 0.000 0.268 317 E C -0.759 175.805 176.600 -0.060 0.000 0.885 317 E CA -0.755 55.608 56.400 -0.062 0.000 0.767 317 E CB 1.999 31.675 29.700 -0.040 0.000 1.220 317 E HN 0.575 nan 8.360 nan 0.000 0.427 318 S N 0.988 116.658 115.700 -0.051 0.000 3.106 318 S HA -0.041 4.428 4.470 -0.001 0.000 0.304 318 S C 0.598 175.180 174.600 -0.030 0.000 1.118 318 S CA -0.218 57.958 58.200 -0.040 0.000 1.403 318 S CB -0.566 62.618 63.200 -0.028 0.000 1.555 318 S HN 0.500 nan 8.310 nan 0.000 0.584 319 T N 2.537 117.070 114.554 -0.035 0.000 3.118 319 T HA 0.257 4.607 4.350 -0.001 0.000 0.260 319 T C 1.669 176.358 174.700 -0.020 0.000 1.139 319 T CA 0.587 62.670 62.100 -0.027 0.000 1.085 319 T CB -0.632 68.216 68.868 -0.034 0.000 0.934 319 T HN 1.304 nan 8.240 nan 0.000 0.518 320 A N 0.579 123.389 122.820 -0.018 0.000 2.766 320 A HA -0.146 4.173 4.320 -0.001 0.000 0.287 320 A C 1.204 178.786 177.584 -0.003 0.000 1.383 320 A CA 1.102 53.135 52.037 -0.007 0.000 0.996 320 A CB -2.165 16.832 19.000 -0.005 0.000 0.935 320 A HN 0.682 nan 8.150 nan 0.000 0.605 321 G N -2.137 106.656 108.800 -0.012 0.000 2.516 321 G HA2 0.432 4.391 3.960 -0.001 0.000 0.276 321 G HA3 0.432 4.391 3.960 -0.001 0.000 0.276 321 G C 0.439 175.335 174.900 -0.007 0.000 1.390 321 G CA 0.408 45.502 45.100 -0.009 0.000 1.050 321 G HN 0.418 nan 8.290 nan 0.000 0.519 322 E N -1.374 118.824 120.200 -0.003 0.000 2.431 322 E HA 0.135 4.484 4.350 -0.001 0.000 0.200 322 E C 0.259 176.742 176.600 -0.195 0.000 0.995 322 E CA -0.331 56.076 56.400 0.012 0.000 0.915 322 E CB 0.243 30.026 29.700 0.138 0.000 0.930 322 E HN 0.336 nan 8.360 nan 0.000 0.496 323 I N 3.666 124.111 120.570 -0.209 0.000 2.598 323 I HA 0.064 4.233 4.170 -0.001 0.000 0.284 323 I C -2.031 173.772 176.117 -0.522 0.000 1.140 323 I CA -1.978 59.075 61.300 -0.411 0.000 1.420 323 I CB -0.229 37.665 38.000 -0.177 0.000 1.387 323 I HN -0.113 nan 8.210 nan 0.000 0.553 324 P HA 0.196 nan 4.420 nan 0.000 0.280 324 P C -0.762 176.304 177.300 -0.389 0.000 1.244 324 P CA -0.309 62.359 63.100 -0.720 0.000 0.784 324 P CB 1.354 32.245 31.700 -1.348 0.000 0.913 325 V N 2.004 121.816 119.914 -0.171 0.000 2.472 325 V HA 0.549 4.668 4.120 -0.001 0.000 0.290 325 V C -0.101 175.950 176.094 -0.072 0.000 1.037 325 V CA -0.757 61.482 62.300 -0.101 0.000 0.908 325 V CB 1.577 33.351 31.823 -0.081 0.000 0.985 325 V HN 0.246 nan 8.190 nan 0.000 0.454 326 V N 3.439 123.264 119.914 -0.148 0.000 2.667 326 V HA 0.979 5.098 4.120 -0.001 0.000 0.308 326 V C 0.370 176.244 176.094 -0.367 0.000 1.048 326 V CA 0.138 62.307 62.300 -0.218 0.000 0.928 326 V CB 1.485 33.187 31.823 -0.203 0.000 1.004 326 V HN 1.512 nan 8.190 nan 0.000 0.444 327 A N 4.605 127.196 122.820 -0.382 0.000 2.532 327 A HA 0.803 5.122 4.320 -0.001 0.000 0.296 327 A C -1.312 176.010 177.584 -0.437 0.000 1.058 327 A CA -0.424 51.299 52.037 -0.524 0.000 0.729 327 A CB 1.066 19.392 19.000 -1.122 0.000 1.285 327 A HN 0.677 nan 8.150 nan 0.000 0.396 328 I N 1.506 121.985 120.570 -0.152 0.000 2.460 328 I HA 0.597 4.766 4.170 -0.001 0.000 0.298 328 I C 0.470 176.647 176.117 0.099 0.000 0.989 328 I CA -0.558 60.678 61.300 -0.107 0.000 1.173 328 I CB 1.815 39.674 38.000 -0.235 0.000 1.338 328 I HN 0.706 nan 8.210 nan 0.000 0.456 329 R N 4.380 124.934 120.500 0.091 0.000 2.435 329 R HA 0.354 4.693 4.340 -0.001 0.000 0.308 329 R C -0.479 175.882 176.300 0.102 0.000 0.975 329 R CA -0.434 55.775 56.100 0.182 0.000 0.867 329 R CB 1.396 31.838 30.300 0.237 0.000 1.171 329 R HN 0.856 nan 8.270 nan 0.000 0.470 330 T N 0.958 115.601 114.554 0.148 0.000 2.856 330 T HA 0.170 4.519 4.350 -0.001 0.000 0.306 330 T C 1.559 176.308 174.700 0.081 0.000 1.062 330 T CA -0.002 62.182 62.100 0.140 0.000 1.083 330 T CB 1.511 70.511 68.868 0.220 0.000 0.984 330 T HN 0.616 nan 8.240 nan 0.000 0.542 331 A N 1.897 124.757 122.820 0.067 0.000 1.978 331 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 331 A C 2.374 179.982 177.584 0.040 0.000 1.170 331 A CA 1.210 53.274 52.037 0.046 0.000 0.636 331 A CB -0.651 18.376 19.000 0.045 0.000 0.810 331 A HN 0.827 nan 8.150 nan 0.000 0.448 332 K N -1.653 118.777 120.400 0.051 0.000 1.965 332 K HA -0.043 4.277 4.320 -0.001 0.000 0.214 332 K C 1.593 178.204 176.600 0.019 0.000 1.046 332 K CA 1.707 58.016 56.287 0.037 0.000 0.944 332 K CB -0.648 31.882 32.500 0.050 0.000 0.726 332 K HN 0.691 nan 8.250 nan 0.000 0.441 333 G N -0.064 108.749 108.800 0.023 0.000 4.226 333 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.220 333 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.220 333 G C -0.426 174.458 174.900 -0.027 0.000 0.817 333 G CA -0.494 44.602 45.100 -0.008 0.000 0.879 333 G HN 0.056 nan 8.290 nan 0.000 0.669 334 E N 1.299 121.494 120.200 -0.009 0.000 2.481 334 E HA 0.171 4.520 4.350 -0.001 0.000 0.263 334 E C -0.163 176.325 176.600 -0.187 0.000 0.992 334 E CA 0.729 57.057 56.400 -0.119 0.000 0.938 334 E CB 0.658 30.378 29.700 0.033 0.000 0.933 334 E HN 0.384 nan 8.360 nan 0.000 0.453 335 K N 2.585 122.739 120.400 -0.410 0.000 2.426 335 K HA 0.416 4.735 4.320 -0.001 0.000 0.254 335 K C -0.881 175.446 176.600 -0.455 0.000 0.936 335 K CA -0.533 55.660 56.287 -0.158 0.000 0.801 335 K CB 1.085 33.636 32.500 0.085 0.000 1.139 335 K HN 0.223 nan 8.250 nan 0.000 0.424 336 F N 1.337 121.434 119.950 0.245 0.000 2.493 336 F HA 0.359 4.885 4.527 -0.001 0.000 0.329 336 F C -0.149 175.787 175.800 0.226 0.000 1.126 336 F CA -1.036 57.113 58.000 0.247 0.000 0.937 336 F CB 1.809 40.922 39.000 0.188 0.000 1.146 336 F HN 0.033 nan 8.300 nan 0.000 0.442 337 V N 4.515 124.616 119.914 0.311 0.000 2.448 337 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 337 V C 0.085 176.075 176.094 -0.173 0.000 1.025 337 V CA -0.947 61.346 62.300 -0.012 0.000 0.859 337 V CB 1.846 33.617 31.823 -0.086 0.000 0.988 337 V HN 0.839 nan 8.190 nan 0.000 0.431 338 M N 4.089 123.245 119.600 -0.740 0.000 2.268 338 M HA 0.109 4.589 4.480 -0.001 0.000 0.349 338 M C 1.006 177.119 176.300 -0.313 0.000 1.485 338 M CA 0.262 55.038 55.300 -0.872 0.000 1.094 338 M CB 0.575 32.494 32.600 -1.134 0.000 1.843 338 M HN 0.700 nan 8.290 nan 0.000 0.460 339 Q N 2.881 122.602 119.800 -0.132 0.000 2.134 339 Q HA 0.053 4.392 4.340 -0.001 0.000 0.195 339 Q C 0.085 176.056 176.000 -0.050 0.000 0.958 339 Q CA 0.812 56.585 55.803 -0.051 0.000 0.840 339 Q CB -0.129 28.622 28.738 0.022 0.000 0.918 339 Q HN 0.757 nan 8.270 nan 0.000 0.467 340 E N 1.864 122.040 120.200 -0.039 0.000 2.437 340 E HA -0.052 4.297 4.350 -0.001 0.000 0.263 340 E C -0.250 176.322 176.600 -0.047 0.000 1.030 340 E CA 0.002 56.386 56.400 -0.028 0.000 0.934 340 E CB 0.569 30.260 29.700 -0.014 0.000 0.943 340 E HN 0.084 nan 8.360 nan 0.000 0.444 341 E N 2.901 123.089 120.200 -0.021 0.000 2.408 341 E HA -0.023 4.326 4.350 -0.001 0.000 0.259 341 E C -0.852 175.754 176.600 0.010 0.000 1.110 341 E CA -0.406 55.992 56.400 -0.002 0.000 0.929 341 E CB 0.476 30.185 29.700 0.015 0.000 0.971 341 E HN 0.379 nan 8.360 nan 0.000 0.438 342 F N 3.172 123.062 119.950 -0.099 0.000 2.494 342 F HA 0.037 4.563 4.527 -0.001 0.000 0.369 342 F C 0.139 175.950 175.800 0.017 0.000 1.098 342 F CA -0.193 57.756 58.000 -0.085 0.000 1.154 342 F CB 0.364 39.234 39.000 -0.216 0.000 1.103 342 F HN 0.290 nan 8.300 nan 0.000 0.549 343 S N 5.560 121.148 115.700 -0.187 0.000 2.523 343 S HA 0.306 4.776 4.470 -0.001 0.000 0.275 343 S C 0.884 175.571 174.600 0.144 0.000 1.281 343 S CA -0.890 57.312 58.200 0.003 0.000 1.050 343 S CB 1.329 64.489 63.200 -0.066 0.000 0.937 343 S HN 0.824 nan 8.310 nan 0.000 0.492 344 R N 1.330 122.023 120.500 0.322 0.000 2.357 344 R HA -0.026 4.314 4.340 -0.001 0.000 0.202 344 R C 0.091 176.489 176.300 0.163 0.000 1.047 344 R CA 0.966 57.289 56.100 0.373 0.000 1.034 344 R CB -0.327 30.160 30.300 0.312 0.000 0.875 344 R HN 0.703 nan 8.270 nan 0.000 0.473 345 D N -0.991 119.458 120.400 0.082 0.000 2.262 345 D HA 0.076 4.715 4.640 -0.001 0.000 0.212 345 D C 1.391 177.691 176.300 0.000 0.000 0.964 345 D CA 1.175 55.193 54.000 0.030 0.000 0.875 345 D CB 0.278 41.086 40.800 0.013 0.000 0.996 345 D HN 0.259 nan 8.370 nan 0.000 0.497 346 G N 0.324 109.076 108.800 -0.081 0.000 2.213 346 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.236 346 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.236 346 G C 1.178 176.018 174.900 -0.099 0.000 0.991 346 G CA 0.495 45.519 45.100 -0.128 0.000 0.629 346 G HN 0.305 nan 8.290 nan 0.000 0.517 347 K N 0.735 121.099 120.400 -0.061 0.000 2.097 347 K HA 0.236 4.555 4.320 -0.001 0.000 0.206 347 K C 2.962 179.545 176.600 -0.029 0.000 1.049 347 K CA 1.542 57.820 56.287 -0.014 0.000 0.933 347 K CB -0.234 32.264 32.500 -0.003 0.000 0.717 347 K HN 0.552 nan 8.250 nan 0.000 0.442 348 A N 1.629 124.381 122.820 -0.113 0.000 1.858 348 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 348 A C 2.146 179.674 177.584 -0.092 0.000 1.190 348 A CA 1.318 53.285 52.037 -0.116 0.000 0.617 348 A CB -0.619 18.259 19.000 -0.203 0.000 0.827 348 A HN 0.253 nan 8.150 nan 0.000 0.443 349 L N 0.119 121.205 121.223 -0.229 0.000 2.131 349 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 349 L C 2.168 179.099 176.870 0.102 0.000 1.092 349 L CA 2.642 57.437 54.840 -0.076 0.000 0.759 349 L CB -0.624 41.331 42.059 -0.172 0.000 0.903 349 L HN 0.616 nan 8.230 nan 0.000 0.435 350 E N -0.835 119.438 120.200 0.123 0.000 2.150 350 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 350 E C 2.363 179.135 176.600 0.286 0.000 0.985 350 E CA 0.772 57.359 56.400 0.312 0.000 0.814 350 E CB -0.030 29.828 29.700 0.264 0.000 0.752 350 E HN 0.469 nan 8.360 nan 0.000 0.466 351 R N -0.518 120.084 120.500 0.170 0.000 2.062 351 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 351 R C 2.240 178.620 176.300 0.134 0.000 1.136 351 R CA 1.472 57.660 56.100 0.145 0.000 0.948 351 R CB -0.398 29.964 30.300 0.103 0.000 0.845 351 R HN 0.226 nan 8.270 nan 0.000 0.430 352 F N 1.282 121.222 119.950 -0.016 0.000 2.126 352 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 352 F C 1.637 177.373 175.800 -0.107 0.000 1.096 352 F CA 1.529 59.496 58.000 -0.055 0.000 1.255 352 F CB -0.255 38.700 39.000 -0.075 0.000 0.997 352 F HN -0.003 nan 8.300 nan 0.000 0.479 353 L N -0.406 120.636 121.223 -0.301 0.000 2.072 353 L HA -0.188 4.151 4.340 -0.001 0.000 0.205 353 L C 2.693 179.379 176.870 -0.307 0.000 1.079 353 L CA 0.915 55.405 54.840 -0.583 0.000 0.752 353 L CB -0.844 40.652 42.059 -0.938 0.000 0.906 353 L HN 0.135 nan 8.230 nan 0.000 0.436 354 Q N 0.235 120.053 119.800 0.030 0.000 2.002 354 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 354 Q C 1.923 177.937 176.000 0.024 0.000 0.988 354 Q CA 1.834 57.775 55.803 0.231 0.000 0.843 354 Q CB -0.403 28.488 28.738 0.255 0.000 0.908 354 Q HN 0.485 nan 8.270 nan 0.000 0.420 355 D N -0.524 119.841 120.400 -0.058 0.000 2.123 355 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 355 D C 1.829 177.967 176.300 -0.271 0.000 0.992 355 D CA 1.063 54.994 54.000 -0.116 0.000 0.833 355 D CB -0.440 40.316 40.800 -0.073 0.000 0.954 355 D HN 0.282 nan 8.370 nan 0.000 0.455 356 Y N 0.929 120.856 120.300 -0.621 0.000 2.081 356 Y HA -0.286 4.263 4.550 -0.001 0.000 0.280 356 Y C 2.076 177.537 175.900 -0.731 0.000 1.163 356 Y CA 1.546 59.108 58.100 -0.897 0.000 1.135 356 Y CB -0.777 36.906 38.460 -1.297 0.000 0.970 356 Y HN -0.145 nan 8.280 nan 0.000 0.498 357 F N 0.574 120.166 119.950 -0.597 0.000 2.365 357 F HA -0.118 4.409 4.527 -0.001 0.000 0.300 357 F C 1.840 177.418 175.800 -0.371 0.000 1.090 357 F CA 1.531 59.178 58.000 -0.588 0.000 1.408 357 F CB -0.377 38.264 39.000 -0.598 0.000 1.060 357 F HN 0.118 nan 8.300 nan 0.000 0.534 358 D N -0.668 119.656 120.400 -0.128 0.000 2.339 358 D HA 0.142 4.781 4.640 -0.001 0.000 0.217 358 D C 1.907 178.130 176.300 -0.128 0.000 1.050 358 D CA 0.868 54.823 54.000 -0.075 0.000 0.856 358 D CB -0.080 40.707 40.800 -0.020 0.000 0.922 358 D HN 0.276 nan 8.370 nan 0.000 0.518 359 G N 1.724 110.376 108.800 -0.246 0.000 2.198 359 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 359 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 359 G C 0.934 175.756 174.900 -0.129 0.000 1.025 359 G CA 0.296 45.264 45.100 -0.219 0.000 0.769 359 G HN 0.249 nan 8.290 nan 0.000 0.507 360 N N -0.754 117.871 118.700 -0.126 0.000 2.422 360 N HA 0.235 4.974 4.740 -0.001 0.000 0.181 360 N C 1.027 176.532 175.510 -0.009 0.000 1.080 360 N CA 0.326 53.346 53.050 -0.049 0.000 0.893 360 N CB 0.097 38.565 38.487 -0.032 0.000 0.973 360 N HN 0.574 nan 8.380 nan 0.000 0.456 361 L N 0.784 121.984 121.223 -0.038 0.000 2.334 361 L HA 0.312 4.651 4.340 -0.001 0.000 0.277 361 L C 0.284 177.305 176.870 0.252 0.000 1.075 361 L CA -0.741 54.161 54.840 0.103 0.000 0.804 361 L CB 0.873 42.989 42.059 0.095 0.000 1.174 361 L HN -0.141 nan 8.230 nan 0.000 0.438 362 K N 3.212 123.776 120.400 0.274 0.000 2.201 362 K HA 0.264 4.583 4.320 -0.001 0.000 0.278 362 K C -0.221 176.556 176.600 0.295 0.000 1.027 362 K CA -0.491 55.945 56.287 0.248 0.000 0.909 362 K CB 1.281 33.869 32.500 0.147 0.000 1.062 362 K HN 0.561 nan 8.250 nan 0.000 0.465 363 R N 1.195 121.798 120.500 0.172 0.000 2.811 363 R HA 0.031 4.371 4.340 -0.001 0.000 0.265 363 R C -0.280 175.987 176.300 -0.055 0.000 1.026 363 R CA -0.140 55.838 56.100 -0.202 0.000 1.142 363 R CB 0.086 30.183 30.300 -0.338 0.000 1.027 363 R HN 0.477 nan 8.270 nan 0.000 0.465 364 Y N 1.792 121.989 120.300 -0.172 0.000 2.323 364 Y HA 0.511 5.060 4.550 -0.001 0.000 0.331 364 Y C -1.108 174.734 175.900 -0.097 0.000 1.092 364 Y CA -0.815 57.246 58.100 -0.066 0.000 1.150 364 Y CB 1.024 39.484 38.460 0.000 0.000 1.200 364 Y HN 0.489 nan 8.280 nan 0.000 0.472 365 L N 6.314 126.939 121.223 -0.997 0.000 2.455 365 L HA 0.366 4.706 4.340 -0.001 0.000 0.264 365 L C -0.933 175.421 176.870 -0.860 0.000 0.968 365 L CA -1.134 53.296 54.840 -0.684 0.000 0.827 365 L CB 2.219 44.065 42.059 -0.355 0.000 1.317 365 L HN 0.563 nan 8.230 nan 0.000 0.407 366 K N 2.367 122.464 120.400 -0.504 0.000 2.412 366 K HA 0.388 4.708 4.320 -0.001 0.000 0.284 366 K C -0.618 175.858 176.600 -0.208 0.000 1.046 366 K CA 0.314 56.438 56.287 -0.271 0.000 0.999 366 K CB 0.775 33.227 32.500 -0.081 0.000 0.941 366 K HN 0.538 nan 8.250 nan 0.000 0.474 367 S N 3.269 118.871 115.700 -0.163 0.000 2.537 367 S HA 0.201 4.670 4.470 -0.001 0.000 0.270 367 S C -1.360 173.209 174.600 -0.052 0.000 1.142 367 S CA -0.921 57.218 58.200 -0.102 0.000 0.870 367 S CB 1.095 64.226 63.200 -0.115 0.000 1.112 367 S HN 0.707 nan 8.310 nan 0.000 0.466 368 E N 2.235 122.418 120.200 -0.028 0.000 2.371 368 E HA 0.324 4.674 4.350 -0.001 0.000 0.257 368 E C -2.395 174.202 176.600 -0.005 0.000 1.134 368 E CA -1.870 54.525 56.400 -0.009 0.000 0.919 368 E CB 0.117 29.817 29.700 0.000 0.000 1.025 368 E HN 0.376 nan 8.360 nan 0.000 0.438 369 P HA 0.013 nan 4.420 nan 0.000 0.269 369 P C -0.480 176.825 177.300 0.008 0.000 1.209 369 P CA -0.080 63.024 63.100 0.006 0.000 0.776 369 P CB 0.422 32.128 31.700 0.010 0.000 0.876 370 I N 4.374 124.948 120.570 0.008 0.000 2.598 370 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 370 I C -1.446 174.676 176.117 0.010 0.000 1.140 370 I CA -1.887 59.419 61.300 0.010 0.000 1.420 370 I CB -0.282 37.723 38.000 0.009 0.000 1.387 370 I HN 0.285 nan 8.210 nan 0.000 0.553 371 P HA 0.078 nan 4.420 nan 0.000 0.266 371 P C 0.470 177.774 177.300 0.006 0.000 1.195 371 P CA -0.124 62.981 63.100 0.009 0.000 0.768 371 P CB 0.959 32.665 31.700 0.010 0.000 0.838 372 E N 1.136 121.339 120.200 0.006 0.000 2.058 372 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 372 E C 0.581 177.182 176.600 0.001 0.000 0.997 372 E CA 1.336 57.738 56.400 0.004 0.000 0.801 372 E CB -0.094 29.608 29.700 0.004 0.000 0.746 372 E HN 0.608 nan 8.360 nan 0.000 0.450 373 S N 0.681 116.381 115.700 0.000 0.000 2.519 373 S HA 0.413 4.882 4.470 -0.001 0.000 0.309 373 S C -0.658 173.939 174.600 -0.004 0.000 1.100 373 S CA -0.974 57.224 58.200 -0.003 0.000 1.059 373 S CB 1.593 64.790 63.200 -0.004 0.000 1.008 373 S HN 0.006 nan 8.310 nan 0.000 0.478 374 N N 2.320 121.016 118.700 -0.007 0.000 2.765 374 N HA 0.263 5.002 4.740 -0.001 0.000 0.277 374 N C -1.963 173.537 175.510 -0.016 0.000 1.750 374 N CA -0.556 52.488 53.050 -0.010 0.000 0.827 374 N CB 0.541 39.023 38.487 -0.009 0.000 1.200 374 N HN 0.811 nan 8.380 nan 0.000 0.494 375 D N 0.324 120.713 120.400 -0.017 0.000 2.479 375 D HA 0.499 5.139 4.640 -0.001 0.000 0.247 375 D C 1.156 177.441 176.300 -0.026 0.000 1.119 375 D CA -0.661 53.327 54.000 -0.021 0.000 0.922 375 D CB 0.553 41.343 40.800 -0.018 0.000 1.014 375 D HN 0.396 nan 8.370 nan 0.000 0.510 376 G N 3.461 112.241 108.800 -0.033 0.000 2.568 376 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.797 376 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.797 376 G C -0.911 173.965 174.900 -0.041 0.000 1.336 376 G CA -0.188 44.887 45.100 -0.042 0.000 0.908 376 G HN 0.486 nan 8.290 nan 0.000 0.533 377 P HA 0.087 nan 4.420 nan 0.000 0.229 377 P C 0.400 177.646 177.300 -0.090 0.000 1.160 377 P CA 0.911 63.968 63.100 -0.070 0.000 0.777 377 P CB 0.208 31.862 31.700 -0.077 0.000 0.814 378 V N 1.144 121.015 119.914 -0.071 0.000 2.378 378 V HA 0.248 4.367 4.120 -0.001 0.000 0.288 378 V C 0.333 176.408 176.094 -0.032 0.000 1.016 378 V CA -1.041 61.222 62.300 -0.062 0.000 0.840 378 V CB 1.475 33.288 31.823 -0.017 0.000 0.994 378 V HN -0.161 nan 8.190 nan 0.000 0.431 379 K N 3.719 124.096 120.400 -0.039 0.000 2.416 379 K HA 0.238 4.557 4.320 -0.001 0.000 0.283 379 K C -0.543 176.047 176.600 -0.016 0.000 1.037 379 K CA 0.181 56.447 56.287 -0.035 0.000 0.995 379 K CB 0.819 33.285 32.500 -0.056 0.000 0.938 379 K HN 0.462 nan 8.250 nan 0.000 0.475 380 V N 5.966 125.877 119.914 -0.006 0.000 2.389 380 V HA 0.164 4.283 4.120 -0.001 0.000 0.264 380 V C -0.300 175.802 176.094 0.013 0.000 1.049 380 V CA -0.673 61.639 62.300 0.019 0.000 0.932 380 V CB 1.064 32.902 31.823 0.025 0.000 1.011 380 V HN 0.447 nan 8.190 nan 0.000 0.475 381 V N 6.783 126.711 119.914 0.023 0.000 2.427 381 V HA 0.613 4.732 4.120 -0.001 0.000 0.286 381 V C 0.098 176.244 176.094 0.086 0.000 1.034 381 V CA -0.333 61.983 62.300 0.026 0.000 0.893 381 V CB 1.831 33.634 31.823 -0.033 0.000 0.982 381 V HN 0.736 nan 8.190 nan 0.000 0.452 382 V N 1.951 121.919 119.914 0.089 0.000 3.155 382 V HA 0.876 4.995 4.120 -0.001 0.000 0.313 382 V C 1.046 177.209 176.094 0.115 0.000 1.162 382 V CA -0.033 62.315 62.300 0.080 0.000 1.048 382 V CB 1.430 33.275 31.823 0.036 0.000 1.092 382 V HN 0.783 nan 8.190 nan 0.000 0.447 383 A N -0.963 121.885 122.820 0.047 0.000 1.933 383 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 383 A C 1.839 179.440 177.584 0.030 0.000 1.175 383 A CA 1.891 53.935 52.037 0.012 0.000 0.628 383 A CB -0.823 18.117 19.000 -0.100 0.000 0.814 383 A HN 0.986 nan 8.150 nan 0.000 0.444 384 E N -0.038 120.165 120.200 0.006 0.000 2.110 384 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 384 E C 1.444 178.070 176.600 0.043 0.000 0.988 384 E CA 1.380 57.783 56.400 0.006 0.000 0.804 384 E CB -0.238 29.457 29.700 -0.010 0.000 0.745 384 E HN 0.997 nan 8.360 nan 0.000 0.458 385 N N -0.672 118.064 118.700 0.060 0.000 2.236 385 N HA -0.004 4.735 4.740 -0.001 0.000 0.196 385 N C 1.473 177.023 175.510 0.067 0.000 1.114 385 N CA -0.256 52.824 53.050 0.049 0.000 0.859 385 N CB -0.054 38.443 38.487 0.017 0.000 0.982 385 N HN -0.001 nan 8.380 nan 0.000 0.493 386 F N 2.284 122.221 119.950 -0.022 0.000 2.065 386 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 386 F C 1.914 177.707 175.800 -0.013 0.000 1.112 386 F CA 1.921 59.907 58.000 -0.023 0.000 1.212 386 F CB -0.190 38.794 39.000 -0.027 0.000 0.975 386 F HN 0.030 nan 8.300 nan 0.000 0.476 387 D N -0.183 120.390 120.400 0.288 0.000 2.104 387 D HA -0.253 4.386 4.640 -0.001 0.000 0.194 387 D C 2.212 178.537 176.300 0.042 0.000 0.994 387 D CA 1.658 55.770 54.000 0.186 0.000 0.830 387 D CB -0.303 40.586 40.800 0.148 0.000 0.959 387 D HN 0.550 nan 8.370 nan 0.000 0.452 388 E N -0.321 119.893 120.200 0.023 0.000 2.058 388 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 388 E C 1.739 178.307 176.600 -0.053 0.000 0.997 388 E CA 1.056 57.451 56.400 -0.009 0.000 0.801 388 E CB 0.054 29.753 29.700 -0.002 0.000 0.746 388 E HN 0.250 nan 8.360 nan 0.000 0.450 389 I N 0.583 121.091 120.570 -0.103 0.000 2.315 389 I HA -0.152 4.017 4.170 -0.001 0.000 0.233 389 I C 2.618 178.606 176.117 -0.216 0.000 1.067 389 I CA 0.555 61.764 61.300 -0.151 0.000 1.376 389 I CB -1.370 36.524 38.000 -0.176 0.000 1.143 389 I HN 0.075 nan 8.210 nan 0.000 0.421 390 V N 1.835 121.503 119.914 -0.411 0.000 2.453 390 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 390 V C 1.079 177.051 176.094 -0.203 0.000 1.068 390 V CA 1.543 63.566 62.300 -0.462 0.000 1.070 390 V CB -0.852 30.303 31.823 -1.112 0.000 0.664 390 V HN 0.445 nan 8.190 nan 0.000 0.461 391 N N 0.984 119.614 118.700 -0.115 0.000 2.453 391 N HA 0.086 4.826 4.740 -0.001 0.000 0.270 391 N C 0.129 175.632 175.510 -0.012 0.000 1.195 391 N CA 0.033 53.080 53.050 -0.005 0.000 0.902 391 N CB -0.385 38.152 38.487 0.083 0.000 1.186 391 N HN 0.611 nan 8.380 nan 0.000 0.510 392 N N 1.447 120.123 118.700 -0.039 0.000 2.555 392 N HA 0.006 4.745 4.740 -0.001 0.000 0.244 392 N C 0.826 176.321 175.510 -0.024 0.000 1.114 392 N CA -0.246 52.788 53.050 -0.028 0.000 0.963 392 N CB 0.552 39.016 38.487 -0.038 0.000 1.276 392 N HN -0.019 nan 8.380 nan 0.000 0.510 393 E N 2.282 122.476 120.200 -0.011 0.000 2.271 393 E HA -0.304 4.046 4.350 -0.001 0.000 0.209 393 E C 0.316 176.907 176.600 -0.014 0.000 1.046 393 E CA 1.447 57.841 56.400 -0.010 0.000 0.840 393 E CB -0.146 29.553 29.700 -0.001 0.000 0.738 393 E HN 0.755 nan 8.360 nan 0.000 0.470 394 N N 0.186 118.878 118.700 -0.014 0.000 2.449 394 N HA -0.005 4.735 4.740 -0.001 0.000 0.191 394 N C -0.059 175.441 175.510 -0.017 0.000 1.161 394 N CA 0.210 53.252 53.050 -0.013 0.000 0.863 394 N CB 0.336 38.817 38.487 -0.010 0.000 0.980 394 N HN 0.032 nan 8.380 nan 0.000 0.458 395 K N 0.282 120.665 120.400 -0.028 0.000 2.482 395 K HA 0.284 4.603 4.320 -0.001 0.000 0.257 395 K C -1.717 174.849 176.600 -0.056 0.000 0.969 395 K CA -0.823 55.445 56.287 -0.032 0.000 0.842 395 K CB 1.877 34.356 32.500 -0.036 0.000 1.359 395 K HN -0.185 nan 8.250 nan 0.000 0.441 396 D N 1.260 121.638 120.400 -0.038 0.000 2.232 396 D HA 0.314 4.954 4.640 -0.001 0.000 0.242 396 D C -1.111 175.153 176.300 -0.060 0.000 1.093 396 D CA -0.159 53.787 54.000 -0.090 0.000 0.845 396 D CB 1.488 42.348 40.800 0.101 0.000 1.124 396 D HN 0.035 nan 8.370 nan 0.000 0.467 397 V N 3.438 123.253 119.914 -0.167 0.000 2.487 397 V HA 0.329 4.449 4.120 -0.001 0.000 0.298 397 V C -0.576 175.539 176.094 0.036 0.000 1.028 397 V CA -0.940 61.323 62.300 -0.062 0.000 0.860 397 V CB 1.778 33.532 31.823 -0.116 0.000 0.991 397 V HN 0.340 nan 8.190 nan 0.000 0.427 398 L N 6.482 127.807 121.223 0.169 0.000 2.265 398 L HA 0.616 4.955 4.340 -0.001 0.000 0.289 398 L C -0.633 176.296 176.870 0.097 0.000 1.033 398 L CA 0.105 55.111 54.840 0.275 0.000 0.814 398 L CB 0.941 43.144 42.059 0.240 0.000 1.203 398 L HN 0.612 nan 8.230 nan 0.000 0.423 399 I N 5.039 125.625 120.570 0.028 0.000 2.433 399 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 399 I C -0.812 175.110 176.117 -0.326 0.000 1.001 399 I CA -0.350 60.831 61.300 -0.198 0.000 1.119 399 I CB 1.878 39.612 38.000 -0.443 0.000 1.289 399 I HN 0.756 nan 8.210 nan 0.000 0.438 400 E N 7.434 127.423 120.200 -0.353 0.000 2.134 400 E HA 0.300 4.649 4.350 -0.001 0.000 0.278 400 E C -1.814 174.615 176.600 -0.284 0.000 0.959 400 E CA -0.566 55.611 56.400 -0.372 0.000 0.783 400 E CB 0.899 30.187 29.700 -0.687 0.000 1.095 400 E HN 0.383 nan 8.360 nan 0.000 0.399 401 F N 5.449 125.482 119.950 0.138 0.000 2.391 401 F HA 0.278 4.804 4.527 -0.001 0.000 0.359 401 F C -0.061 175.905 175.800 0.276 0.000 1.122 401 F CA -0.539 57.558 58.000 0.162 0.000 1.120 401 F CB 0.281 39.367 39.000 0.144 0.000 1.142 401 F HN 0.371 nan 8.300 nan 0.000 0.483 402 Y N 0.967 121.420 120.300 0.255 0.000 2.686 402 Y HA 0.956 5.505 4.550 -0.001 0.000 0.330 402 Y C -1.095 174.636 175.900 -0.281 0.000 1.082 402 Y CA -1.983 56.171 58.100 0.090 0.000 1.158 402 Y CB 1.121 39.521 38.460 -0.099 0.000 1.333 402 Y HN 0.567 nan 8.280 nan 0.000 0.519 403 A N 0.708 123.107 122.820 -0.701 0.000 2.401 403 A HA 0.654 4.973 4.320 -0.001 0.000 0.310 403 A C -2.511 174.691 177.584 -0.636 0.000 1.075 403 A CA -2.156 49.163 52.037 -1.198 0.000 0.746 403 A CB 1.289 18.834 19.000 -2.424 0.000 1.277 403 A HN 0.608 nan 8.150 nan 0.000 0.425 404 P HA -0.121 nan 4.420 nan 0.000 0.218 404 P C 1.130 178.374 177.300 -0.093 0.000 1.149 404 P CA 1.387 64.425 63.100 -0.103 0.000 0.817 404 P CB 0.030 31.726 31.700 -0.007 0.000 0.785 405 W N -1.577 119.683 121.300 -0.066 0.000 3.139 405 W HA 0.247 4.906 4.660 -0.001 0.000 0.260 405 W C 0.010 176.514 176.519 -0.025 0.000 1.312 405 W CA -0.448 56.870 57.345 -0.044 0.000 1.606 405 W CB -1.375 28.053 29.460 -0.053 0.000 1.118 405 W HN -0.106 nan 8.180 nan 0.000 0.675 406 C N 3.963 123.000 119.300 -0.437 0.000 2.555 406 C HA 0.553 5.013 4.460 -0.001 0.000 0.385 406 C C 2.135 177.089 174.990 -0.060 0.000 1.296 406 C CA 0.667 59.523 59.018 -0.269 0.000 1.757 406 C CB 0.094 27.494 27.740 -0.565 0.000 2.445 406 C HN 0.469 nan 8.230 nan 0.000 0.571 407 G N 2.926 111.735 108.800 0.015 0.000 2.418 407 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.217 407 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.217 407 G C 1.207 176.053 174.900 -0.090 0.000 1.158 407 G CA 0.935 45.999 45.100 -0.059 0.000 0.771 407 G HN 0.953 nan 8.290 nan 0.000 0.545 408 H N -0.833 118.259 119.070 0.037 0.000 2.489 408 H HA -0.029 4.526 4.556 -0.001 0.000 0.293 408 H C 2.513 177.847 175.328 0.011 0.000 1.066 408 H CA 1.125 57.194 56.048 0.036 0.000 1.305 408 H CB -0.009 29.787 29.762 0.058 0.000 1.386 408 H HN 0.381 nan 8.280 nan 0.000 0.551 409 C N 0.090 119.437 119.300 0.078 0.000 2.457 409 C HA -0.051 4.408 4.460 -0.001 0.000 0.278 409 C C 2.542 177.491 174.990 -0.067 0.000 1.309 409 C CA 0.497 59.513 59.018 -0.005 0.000 1.735 409 C CB -0.390 27.329 27.740 -0.036 0.000 1.992 409 C HN 0.556 nan 8.230 nan 0.000 0.493 410 K N 1.352 121.718 120.400 -0.058 0.000 2.057 410 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 410 K C 1.646 178.223 176.600 -0.038 0.000 1.050 410 K CA 1.431 57.678 56.287 -0.067 0.000 0.935 410 K CB -0.296 32.174 32.500 -0.050 0.000 0.715 410 K HN 0.583 nan 8.250 nan 0.000 0.439 411 N N 0.342 119.038 118.700 -0.006 0.000 2.309 411 N HA -0.150 4.589 4.740 -0.001 0.000 0.182 411 N C 1.614 177.149 175.510 0.042 0.000 1.018 411 N CA 0.593 53.657 53.050 0.022 0.000 0.876 411 N CB 0.026 38.543 38.487 0.049 0.000 0.972 411 N HN 0.104 nan 8.380 nan 0.000 0.434 412 L N 1.415 122.663 121.223 0.041 0.000 2.270 412 L HA 0.025 4.365 4.340 -0.001 0.000 0.210 412 L C 2.041 178.925 176.870 0.022 0.000 1.104 412 L CA 1.306 56.184 54.840 0.062 0.000 0.804 412 L CB -0.401 41.690 42.059 0.053 0.000 0.937 412 L HN 0.088 nan 8.230 nan 0.000 0.450 413 E N 0.080 120.249 120.200 -0.051 0.000 2.086 413 E HA -0.263 4.086 4.350 -0.001 0.000 0.205 413 E C -0.576 176.019 176.600 -0.008 0.000 1.027 413 E CA 2.314 58.668 56.400 -0.077 0.000 0.830 413 E CB -0.855 28.769 29.700 -0.127 0.000 0.751 413 E HN 0.412 nan 8.360 nan 0.000 0.456 414 P HA -0.132 nan 4.420 nan 0.000 0.215 414 P C 0.732 178.044 177.300 0.019 0.000 1.157 414 P CA 1.618 64.719 63.100 0.002 0.000 0.859 414 P CB -0.018 31.683 31.700 0.002 0.000 0.786 415 K N -1.567 118.863 120.400 0.050 0.000 2.097 415 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 415 K C 2.267 178.897 176.600 0.049 0.000 1.049 415 K CA 1.366 57.697 56.287 0.072 0.000 0.933 415 K CB -0.742 31.839 32.500 0.135 0.000 0.717 415 K HN 0.127 nan 8.250 nan 0.000 0.442 416 Y N 2.077 122.311 120.300 -0.109 0.000 2.314 416 Y HA -0.146 4.403 4.550 -0.001 0.000 0.293 416 Y C 2.297 178.088 175.900 -0.182 0.000 1.129 416 Y CA 1.315 59.279 58.100 -0.227 0.000 1.201 416 Y CB 0.120 38.425 38.460 -0.258 0.000 0.999 416 Y HN -0.094 nan 8.280 nan 0.000 0.541 417 K N 0.260 120.640 120.400 -0.034 0.000 2.097 417 K HA -0.222 4.097 4.320 -0.001 0.000 0.205 417 K C 2.129 178.659 176.600 -0.116 0.000 1.050 417 K CA 1.641 57.880 56.287 -0.081 0.000 0.938 417 K CB -0.166 32.310 32.500 -0.039 0.000 0.718 417 K HN 0.401 nan 8.250 nan 0.000 0.442 418 E N 0.463 120.610 120.200 -0.088 0.000 2.072 418 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 418 E C 2.055 178.583 176.600 -0.120 0.000 0.985 418 E CA 0.843 57.197 56.400 -0.078 0.000 0.801 418 E CB -0.030 29.648 29.700 -0.038 0.000 0.750 418 E HN 0.214 nan 8.360 nan 0.000 0.452 419 L N 0.494 121.607 121.223 -0.183 0.000 2.042 419 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 419 L C 2.146 178.856 176.870 -0.267 0.000 1.076 419 L CA 2.406 57.101 54.840 -0.241 0.000 0.749 419 L CB -0.864 40.941 42.059 -0.424 0.000 0.893 419 L HN 0.177 nan 8.230 nan 0.000 0.432 420 G N -1.298 107.308 108.800 -0.323 0.000 2.418 420 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 420 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 420 G C 1.412 176.222 174.900 -0.150 0.000 1.158 420 G CA 0.771 45.719 45.100 -0.254 0.000 0.771 420 G HN 0.560 nan 8.290 nan 0.000 0.545 421 E N 0.431 120.558 120.200 -0.122 0.000 2.072 421 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 421 E C 2.421 178.979 176.600 -0.069 0.000 0.985 421 E CA 0.840 57.192 56.400 -0.081 0.000 0.801 421 E CB -0.081 29.581 29.700 -0.064 0.000 0.750 421 E HN 0.358 nan 8.360 nan 0.000 0.452 422 K N 0.229 120.585 120.400 -0.074 0.000 2.283 422 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 422 K C 1.422 177.989 176.600 -0.055 0.000 1.048 422 K CA 0.500 56.753 56.287 -0.056 0.000 0.948 422 K CB 0.257 32.727 32.500 -0.049 0.000 0.742 422 K HN 0.063 nan 8.250 nan 0.000 0.458 423 L N 0.765 121.944 121.223 -0.074 0.000 2.640 423 L HA 0.052 4.391 4.340 -0.001 0.000 0.230 423 L C 1.932 178.768 176.870 -0.056 0.000 1.123 423 L CA 0.804 55.605 54.840 -0.064 0.000 0.900 423 L CB -0.409 41.601 42.059 -0.082 0.000 1.146 423 L HN 0.156 nan 8.230 nan 0.000 0.484 424 S N -0.224 115.441 115.700 -0.058 0.000 2.402 424 S HA -0.231 4.238 4.470 -0.001 0.000 0.233 424 S C 1.750 176.328 174.600 -0.036 0.000 1.030 424 S CA 1.132 59.302 58.200 -0.049 0.000 1.003 424 S CB -0.208 62.964 63.200 -0.047 0.000 0.813 424 S HN 0.419 nan 8.310 nan 0.000 0.477 425 K N 0.900 121.282 120.400 -0.031 0.000 2.365 425 K HA 0.113 4.432 4.320 -0.001 0.000 0.197 425 K C 0.308 176.896 176.600 -0.019 0.000 1.042 425 K CA 0.407 56.680 56.287 -0.023 0.000 0.987 425 K CB -0.085 32.403 32.500 -0.020 0.000 0.779 425 K HN 0.374 nan 8.250 nan 0.000 0.484 426 D N 1.847 122.235 120.400 -0.020 0.000 2.343 426 D HA 0.011 4.650 4.640 -0.001 0.000 0.255 426 D C -1.701 174.591 176.300 -0.013 0.000 1.187 426 D CA -1.849 52.143 54.000 -0.014 0.000 0.875 426 D CB 1.405 42.198 40.800 -0.010 0.000 1.136 426 D HN 0.004 nan 8.370 nan 0.000 0.469 427 P HA 0.096 nan 4.420 nan 0.000 0.257 427 P C 0.120 177.416 177.300 -0.007 0.000 1.281 427 P CA 0.086 63.180 63.100 -0.010 0.000 0.826 427 P CB 0.647 32.342 31.700 -0.009 0.000 1.237 428 N N -0.235 118.465 118.700 0.000 0.000 2.332 428 N HA 0.110 4.849 4.740 -0.001 0.000 0.190 428 N C 0.270 175.789 175.510 0.015 0.000 1.117 428 N CA 0.223 53.278 53.050 0.007 0.000 0.883 428 N CB 0.631 39.129 38.487 0.017 0.000 1.089 428 N HN 0.172 nan 8.380 nan 0.000 0.480 429 I N 1.212 121.793 120.570 0.018 0.000 2.377 429 I HA 0.256 4.426 4.170 -0.001 0.000 0.293 429 I C -0.199 175.916 176.117 -0.003 0.000 0.987 429 I CA -0.896 60.423 61.300 0.032 0.000 1.185 429 I CB 1.988 40.020 38.000 0.053 0.000 1.341 429 I HN -0.333 nan 8.210 nan 0.000 0.455 430 V N 6.383 126.292 119.914 -0.007 0.000 2.495 430 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 430 V C -0.286 175.777 176.094 -0.052 0.000 1.031 430 V CA -0.615 61.659 62.300 -0.043 0.000 0.871 430 V CB 1.983 33.771 31.823 -0.057 0.000 0.988 430 V HN 0.362 nan 8.190 nan 0.000 0.432 431 I N 4.416 124.927 120.570 -0.098 0.000 2.328 431 I HA 0.739 4.909 4.170 -0.001 0.000 0.287 431 I C 0.385 176.449 176.117 -0.087 0.000 1.012 431 I CA -0.056 61.149 61.300 -0.159 0.000 1.195 431 I CB 1.031 38.827 38.000 -0.340 0.000 1.350 431 I HN 0.749 nan 8.210 nan 0.000 0.464 432 A N 7.634 130.450 122.820 -0.007 0.000 2.479 432 A HA 0.946 5.266 4.320 -0.001 0.000 0.296 432 A C -0.622 176.996 177.584 0.057 0.000 1.121 432 A CA -0.668 51.373 52.037 0.007 0.000 0.743 432 A CB 2.336 21.281 19.000 -0.091 0.000 1.323 432 A HN 0.692 nan 8.150 nan 0.000 0.415 433 K N -0.158 120.255 120.400 0.023 0.000 2.502 433 K HA 0.785 5.104 4.320 -0.001 0.000 0.257 433 K C -1.273 175.394 176.600 0.111 0.000 0.938 433 K CA -0.595 55.705 56.287 0.021 0.000 0.819 433 K CB 2.048 34.560 32.500 0.020 0.000 1.333 433 K HN 0.785 nan 8.250 nan 0.000 0.434 434 M N 2.314 122.015 119.600 0.167 0.000 2.378 434 M HA 0.237 4.717 4.480 -0.001 0.000 0.289 434 M C -1.704 174.548 176.300 -0.080 0.000 1.136 434 M CA -0.576 54.821 55.300 0.162 0.000 0.917 434 M CB 2.367 35.117 32.600 0.250 0.000 1.669 434 M HN 0.863 nan 8.290 nan 0.000 0.461 435 D N 3.674 123.897 120.400 -0.296 0.000 2.359 435 D HA 0.274 4.913 4.640 -0.001 0.000 0.250 435 D C 0.717 176.839 176.300 -0.297 0.000 1.264 435 D CA 0.271 53.832 54.000 -0.731 0.000 0.911 435 D CB 1.300 41.839 40.800 -0.435 0.000 1.056 435 D HN 0.722 nan 8.370 nan 0.000 0.499 436 A N 3.027 125.727 122.820 -0.201 0.000 2.172 436 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 436 A C 1.928 179.511 177.584 -0.003 0.000 1.154 436 A CA 1.560 53.606 52.037 0.015 0.000 0.701 436 A CB -0.347 18.810 19.000 0.262 0.000 0.789 436 A HN 0.623 nan 8.150 nan 0.000 0.465 437 T N -4.709 109.782 114.554 -0.104 0.000 3.057 437 T HA 0.434 4.784 4.350 -0.001 0.000 0.254 437 T C 1.204 175.879 174.700 -0.041 0.000 1.094 437 T CA 0.914 62.993 62.100 -0.035 0.000 1.088 437 T CB 0.127 68.964 68.868 -0.051 0.000 0.934 437 T HN 0.491 nan 8.240 nan 0.000 0.497 438 A N 1.138 123.912 122.820 -0.078 0.000 2.503 438 A HA 0.467 4.787 4.320 -0.001 0.000 0.263 438 A C 0.210 177.762 177.584 -0.053 0.000 1.258 438 A CA -0.684 51.322 52.037 -0.053 0.000 0.936 438 A CB 0.088 19.057 19.000 -0.052 0.000 1.070 438 A HN 0.434 nan 8.150 nan 0.000 0.522 439 N N 0.642 119.304 118.700 -0.064 0.000 2.406 439 N HA 0.145 4.884 4.740 -0.001 0.000 0.283 439 N C -2.134 173.310 175.510 -0.110 0.000 1.074 439 N CA -0.565 52.440 53.050 -0.075 0.000 0.916 439 N CB 1.499 39.961 38.487 -0.041 0.000 1.639 439 N HN 0.028 nan 8.380 nan 0.000 0.485 440 D N 0.841 121.156 120.400 -0.142 0.000 2.488 440 D HA 0.051 4.691 4.640 -0.001 0.000 0.238 440 D C -0.075 176.073 176.300 -0.253 0.000 1.138 440 D CA 0.407 54.299 54.000 -0.180 0.000 0.873 440 D CB 1.185 41.870 40.800 -0.193 0.000 1.183 440 D HN 0.068 nan 8.370 nan 0.000 0.458 441 V N 6.152 125.887 119.914 -0.298 0.000 2.348 441 V HA 0.182 4.301 4.120 -0.001 0.000 0.270 441 V C -1.653 174.186 176.094 -0.426 0.000 1.037 441 V CA -1.392 60.634 62.300 -0.456 0.000 0.872 441 V CB 0.945 32.451 31.823 -0.528 0.000 1.002 441 V HN 0.499 nan 8.190 nan 0.000 0.464 442 P HA -0.036 nan 4.420 nan 0.000 0.263 442 P C 1.165 178.354 177.300 -0.186 0.000 1.175 442 P CA 0.533 63.399 63.100 -0.391 0.000 0.761 442 P CB 0.870 32.217 31.700 -0.588 0.000 0.794 443 S N 4.370 119.988 115.700 -0.136 0.000 2.444 443 S HA -0.214 4.255 4.470 -0.001 0.000 0.274 443 S C -0.576 173.964 174.600 -0.100 0.000 1.130 443 S CA 2.678 60.819 58.200 -0.097 0.000 1.243 443 S CB -1.872 61.285 63.200 -0.072 0.000 1.166 443 S HN 0.470 nan 8.310 nan 0.000 0.439 444 P HA -0.086 nan 4.420 nan 0.000 0.217 444 P C -0.079 176.996 177.300 -0.375 0.000 1.162 444 P CA 1.211 64.155 63.100 -0.261 0.000 0.901 444 P CB -0.193 31.278 31.700 -0.382 0.000 0.793 445 Y N -0.174 119.967 120.300 -0.265 0.000 2.336 445 Y HA 0.244 4.794 4.550 -0.001 0.000 0.331 445 Y C 0.917 176.646 175.900 -0.285 0.000 1.211 445 Y CA -0.105 57.721 58.100 -0.457 0.000 1.346 445 Y CB 0.232 38.310 38.460 -0.637 0.000 1.271 445 Y HN -0.072 nan 8.280 nan 0.000 0.538 446 E N 1.685 121.912 120.200 0.044 0.000 2.255 446 E HA 0.342 4.691 4.350 -0.001 0.000 0.256 446 E C -1.479 175.170 176.600 0.082 0.000 0.887 446 E CA -0.649 55.776 56.400 0.042 0.000 0.782 446 E CB 1.931 31.677 29.700 0.078 0.000 1.214 446 E HN 0.301 nan 8.360 nan 0.000 0.417 447 V N 5.240 125.094 119.914 -0.099 0.000 2.372 447 V HA 0.055 4.174 4.120 -0.001 0.000 0.261 447 V C 1.369 177.351 176.094 -0.185 0.000 1.055 447 V CA 0.044 62.251 62.300 -0.155 0.000 0.930 447 V CB 0.013 31.646 31.823 -0.316 0.000 1.031 447 V HN 0.657 nan 8.190 nan 0.000 0.479 448 R N 4.606 125.025 120.500 -0.135 0.000 2.056 448 R HA 0.310 4.650 4.340 -0.001 0.000 0.220 448 R C 1.041 177.202 176.300 -0.231 0.000 1.187 448 R CA 0.840 56.864 56.100 -0.127 0.000 0.932 448 R CB -0.260 30.003 30.300 -0.062 0.000 0.821 448 R HN 0.600 nan 8.270 nan 0.000 0.449 449 G N -0.567 108.076 108.800 -0.261 0.000 3.175 449 G HA2 0.593 4.553 3.960 -0.001 0.000 0.255 449 G HA3 0.593 4.553 3.960 -0.001 0.000 0.255 449 G C -1.347 173.244 174.900 -0.515 0.000 1.352 449 G CA -1.056 43.879 45.100 -0.275 0.000 1.037 449 G HN 0.160 nan 8.290 nan 0.000 0.556 450 F N 1.198 121.189 119.950 0.069 0.000 2.529 450 F HA 0.509 5.035 4.527 -0.001 0.000 0.320 450 F C -1.868 173.945 175.800 0.022 0.000 1.118 450 F CA -1.587 56.418 58.000 0.008 0.000 0.915 450 F CB 2.721 41.622 39.000 -0.164 0.000 1.161 450 F HN 0.188 nan 8.300 nan 0.000 0.445 451 P HA 0.364 nan 4.420 nan 0.000 0.285 451 P C -1.074 176.317 177.300 0.152 0.000 1.269 451 P CA -0.504 62.740 63.100 0.240 0.000 0.844 451 P CB 1.823 33.625 31.700 0.169 0.000 1.094 452 T N 2.054 116.730 114.554 0.203 0.000 2.786 452 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 452 T C -0.022 174.872 174.700 0.323 0.000 0.992 452 T CA -0.129 62.109 62.100 0.230 0.000 0.954 452 T CB 0.208 69.240 68.868 0.273 0.000 0.934 452 T HN 0.166 nan 8.240 nan 0.000 0.440 453 I N 3.598 124.310 120.570 0.237 0.000 2.378 453 I HA 0.466 4.636 4.170 -0.001 0.000 0.291 453 I C -0.767 175.507 176.117 0.260 0.000 0.992 453 I CA -0.659 60.773 61.300 0.219 0.000 1.154 453 I CB 1.027 39.171 38.000 0.240 0.000 1.315 453 I HN 0.546 nan 8.210 nan 0.000 0.448 454 Y N 4.983 125.418 120.300 0.225 0.000 2.509 454 Y HA 0.591 5.140 4.550 -0.001 0.000 0.341 454 Y C -0.793 175.336 175.900 0.381 0.000 1.038 454 Y CA -0.683 57.637 58.100 0.366 0.000 1.089 454 Y CB 2.025 40.830 38.460 0.576 0.000 1.241 454 Y HN 0.406 nan 8.280 nan 0.000 0.468 455 F N 2.125 122.337 119.950 0.436 0.000 2.445 455 F HA 0.464 4.990 4.527 -0.001 0.000 0.348 455 F C -0.482 175.525 175.800 0.346 0.000 1.125 455 F CA -0.815 57.400 58.000 0.359 0.000 0.983 455 F CB 1.293 40.564 39.000 0.452 0.000 1.198 455 F HN 0.238 nan 8.300 nan 0.000 0.436 456 S N 8.394 123.932 115.700 -0.271 0.000 2.474 456 S HA 0.535 5.005 4.470 -0.001 0.000 0.320 456 S C -2.673 171.622 174.600 -0.509 0.000 1.067 456 S CA -1.660 56.410 58.200 -0.216 0.000 1.127 456 S CB 0.251 63.473 63.200 0.038 0.000 0.971 456 S HN 0.361 nan 8.310 nan 0.000 0.472 457 P HA 0.138 nan 4.420 nan 0.000 0.269 457 P C 0.486 177.693 177.300 -0.156 0.000 1.215 457 P CA -0.054 62.852 63.100 -0.323 0.000 0.780 457 P CB 0.525 32.158 31.700 -0.113 0.000 0.898 458 A N 2.993 125.755 122.820 -0.097 0.000 1.948 458 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 458 A C 0.962 178.529 177.584 -0.029 0.000 1.177 458 A CA 1.748 53.755 52.037 -0.050 0.000 0.636 458 A CB -0.749 18.238 19.000 -0.022 0.000 0.815 458 A HN 0.576 nan 8.150 nan 0.000 0.449 459 N N -0.576 118.113 118.700 -0.019 0.000 2.644 459 N HA 0.271 5.010 4.740 -0.001 0.000 0.313 459 N C -0.756 174.753 175.510 -0.002 0.000 1.863 459 N CA 0.018 53.065 53.050 -0.006 0.000 0.918 459 N CB 0.864 39.352 38.487 0.002 0.000 1.320 459 N HN 0.496 nan 8.380 nan 0.000 0.490 460 K N -0.023 120.371 120.400 -0.009 0.000 3.017 460 K HA 0.163 4.483 4.320 -0.001 0.000 0.178 460 K C 0.664 177.262 176.600 -0.003 0.000 1.103 460 K CA -0.366 55.921 56.287 -0.001 0.000 1.084 460 K CB 0.715 33.218 32.500 0.006 0.000 0.711 460 K HN -0.233 nan 8.250 nan 0.000 0.416 461 K N 0.536 120.938 120.400 0.002 0.000 2.293 461 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 461 K C 1.329 177.940 176.600 0.019 0.000 1.045 461 K CA 1.145 57.447 56.287 0.025 0.000 0.933 461 K CB 0.048 32.571 32.500 0.038 0.000 0.736 461 K HN 0.158 nan 8.250 nan 0.000 0.463 462 L N 0.532 121.755 121.223 0.001 0.000 2.529 462 L HA 0.042 4.382 4.340 -0.001 0.000 0.223 462 L C 0.261 177.105 176.870 -0.044 0.000 1.113 462 L CA 0.705 55.533 54.840 -0.020 0.000 0.861 462 L CB 0.024 42.078 42.059 -0.007 0.000 1.012 462 L HN 0.044 nan 8.230 nan 0.000 0.461 463 N N 0.241 118.927 118.700 -0.024 0.000 2.696 463 N HA 0.235 4.974 4.740 -0.001 0.000 0.308 463 N C -2.526 173.002 175.510 0.029 0.000 1.915 463 N CA -0.843 52.204 53.050 -0.005 0.000 0.906 463 N CB 0.981 39.479 38.487 0.018 0.000 1.284 463 N HN 0.066 nan 8.380 nan 0.000 0.488 464 P HA 0.117 nan 4.420 nan 0.000 0.272 464 P C -0.472 176.998 177.300 0.283 0.000 1.223 464 P CA 0.008 63.195 63.100 0.146 0.000 0.784 464 P CB 1.430 33.202 31.700 0.120 0.000 0.923 465 K N 1.374 121.987 120.400 0.356 0.000 2.182 465 K HA 0.318 4.637 4.320 -0.001 0.000 0.262 465 K C 0.242 176.973 176.600 0.219 0.000 0.957 465 K CA -0.800 55.667 56.287 0.300 0.000 0.842 465 K CB 1.575 34.282 32.500 0.346 0.000 1.099 465 K HN 0.291 nan 8.250 nan 0.000 0.438 466 K N 3.079 123.435 120.400 -0.074 0.000 2.312 466 K HA 0.041 4.360 4.320 -0.001 0.000 0.287 466 K C -0.987 175.553 176.600 -0.101 0.000 1.062 466 K CA -0.386 55.657 56.287 -0.406 0.000 0.934 466 K CB 0.341 32.542 32.500 -0.499 0.000 1.027 466 K HN 0.514 nan 8.250 nan 0.000 0.478 467 Y N 4.537 124.731 120.300 -0.176 0.000 2.537 467 Y HA -0.001 4.548 4.550 -0.001 0.000 0.339 467 Y C 0.341 176.133 175.900 -0.181 0.000 1.066 467 Y CA 0.397 58.364 58.100 -0.222 0.000 1.357 467 Y CB 0.759 39.064 38.460 -0.257 0.000 1.175 467 Y HN 0.693 nan 8.280 nan 0.000 0.525 468 E N 3.707 123.505 120.200 -0.670 0.000 2.498 468 E HA 0.155 4.504 4.350 -0.001 0.000 0.203 468 E C 1.069 177.239 176.600 -0.717 0.000 1.013 468 E CA 0.296 56.382 56.400 -0.523 0.000 0.927 468 E CB 0.366 29.895 29.700 -0.285 0.000 1.012 468 E HN 0.875 nan 8.360 nan 0.000 0.482 469 G N 0.921 108.885 108.800 -1.393 0.000 2.583 469 G HA2 0.282 4.241 3.960 -0.001 0.000 0.275 469 G HA3 0.282 4.241 3.960 -0.001 0.000 0.275 469 G C 0.546 175.096 174.900 -0.583 0.000 1.342 469 G CA 0.015 44.533 45.100 -0.970 0.000 1.030 469 G HN 0.134 nan 8.290 nan 0.000 0.520 470 G N -1.804 106.821 108.800 -0.293 0.000 2.651 470 G HA2 0.407 4.367 3.960 -0.001 0.000 0.260 470 G HA3 0.407 4.367 3.960 -0.001 0.000 0.260 470 G C 0.366 175.135 174.900 -0.218 0.000 1.216 470 G CA -0.687 44.300 45.100 -0.187 0.000 0.913 470 G HN 0.503 nan 8.290 nan 0.000 0.535 471 R N -0.307 120.117 120.500 -0.127 0.000 2.696 471 R HA 0.207 4.546 4.340 -0.001 0.000 0.355 471 R C -0.401 175.946 176.300 0.078 0.000 1.138 471 R CA -0.309 55.771 56.100 -0.033 0.000 1.059 471 R CB 0.654 31.055 30.300 0.168 0.000 1.380 471 R HN 0.381 nan 8.270 nan 0.000 0.578 472 E N 0.774 120.938 120.200 -0.061 0.000 2.242 472 E HA 0.064 4.413 4.350 -0.001 0.000 0.275 472 E C 0.581 177.251 176.600 0.116 0.000 1.002 472 E CA -0.516 55.915 56.400 0.052 0.000 0.841 472 E CB 1.323 31.029 29.700 0.009 0.000 1.109 472 E HN -0.061 nan 8.360 nan 0.000 0.394 473 L N 3.167 124.505 121.223 0.193 0.000 2.089 473 L HA -0.243 4.096 4.340 -0.001 0.000 0.213 473 L C 1.779 178.737 176.870 0.147 0.000 1.079 473 L CA 2.684 57.657 54.840 0.221 0.000 0.758 473 L CB -0.877 41.252 42.059 0.117 0.000 0.891 473 L HN 0.671 nan 8.230 nan 0.000 0.433 474 S N -1.944 113.798 115.700 0.070 0.000 2.402 474 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 474 S C 1.722 176.335 174.600 0.022 0.000 1.021 474 S CA 0.988 59.212 58.200 0.040 0.000 0.974 474 S CB -0.717 62.494 63.200 0.020 0.000 0.800 474 S HN 0.546 nan 8.310 nan 0.000 0.484 475 D N 1.072 121.447 120.400 -0.041 0.000 2.117 475 D HA -0.016 4.623 4.640 -0.001 0.000 0.197 475 D C 1.584 177.836 176.300 -0.081 0.000 0.987 475 D CA 1.077 55.017 54.000 -0.100 0.000 0.829 475 D CB -0.432 40.231 40.800 -0.228 0.000 0.961 475 D HN 0.513 nan 8.370 nan 0.000 0.460 476 F N 0.870 120.841 119.950 0.036 0.000 2.146 476 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 476 F C 2.432 178.227 175.800 -0.008 0.000 1.096 476 F CA 0.218 58.183 58.000 -0.059 0.000 1.275 476 F CB -0.103 38.816 39.000 -0.135 0.000 1.008 476 F HN -0.098 nan 8.300 nan 0.000 0.480 477 I N -0.288 120.380 120.570 0.164 0.000 2.127 477 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 477 I C 2.709 178.863 176.117 0.062 0.000 1.075 477 I CA 1.650 62.998 61.300 0.081 0.000 1.334 477 I CB -1.720 36.310 38.000 0.050 0.000 1.040 477 I HN 0.160 nan 8.210 nan 0.000 0.405 478 S N 0.210 115.948 115.700 0.063 0.000 2.365 478 S HA -0.300 4.169 4.470 -0.001 0.000 0.225 478 S C 2.279 176.912 174.600 0.055 0.000 1.039 478 S CA 1.753 59.981 58.200 0.046 0.000 1.033 478 S CB -0.692 62.535 63.200 0.045 0.000 0.887 478 S HN 0.454 nan 8.310 nan 0.000 0.447 479 Y N 1.760 122.051 120.300 -0.015 0.000 2.097 479 Y HA -0.081 4.468 4.550 -0.001 0.000 0.282 479 Y C 2.074 177.897 175.900 -0.130 0.000 1.152 479 Y CA 2.008 60.090 58.100 -0.030 0.000 1.136 479 Y CB -0.545 37.949 38.460 0.056 0.000 0.975 479 Y HN 0.270 nan 8.280 nan 0.000 0.498 480 L N -0.035 121.152 121.223 -0.061 0.000 2.042 480 L HA -0.304 4.036 4.340 -0.001 0.000 0.210 480 L C 2.509 179.278 176.870 -0.168 0.000 1.076 480 L CA 1.847 56.575 54.840 -0.186 0.000 0.749 480 L CB -0.715 41.319 42.059 -0.043 0.000 0.893 480 L HN 0.343 nan 8.230 nan 0.000 0.432 481 Q N -0.538 119.206 119.800 -0.094 0.000 2.170 481 Q HA -0.238 4.102 4.340 -0.001 0.000 0.203 481 Q C 2.217 178.157 176.000 -0.101 0.000 0.976 481 Q CA 1.375 57.136 55.803 -0.070 0.000 0.858 481 Q CB -0.156 28.559 28.738 -0.038 0.000 0.907 481 Q HN 0.399 nan 8.270 nan 0.000 0.433 482 R N 0.088 120.495 120.500 -0.156 0.000 2.276 482 R HA -0.038 4.301 4.340 -0.001 0.000 0.196 482 R C 0.938 177.097 176.300 -0.236 0.000 0.961 482 R CA 0.647 56.647 56.100 -0.167 0.000 1.024 482 R CB 0.547 30.756 30.300 -0.151 0.000 0.940 482 R HN 0.120 nan 8.270 nan 0.000 0.480 483 E N -0.241 119.744 120.200 -0.359 0.000 2.474 483 E HA 0.183 4.532 4.350 -0.001 0.000 0.215 483 E C 0.057 176.610 176.600 -0.078 0.000 0.867 483 E CA 0.277 56.478 56.400 -0.332 0.000 1.135 483 E CB 0.784 29.994 29.700 -0.816 0.000 1.147 483 E HN 0.273 nan 8.360 nan 0.000 0.534 484 A N 1.494 124.269 122.820 -0.075 0.000 2.615 484 A HA -0.051 4.268 4.320 -0.001 0.000 0.230 484 A C 1.540 179.189 177.584 0.109 0.000 1.062 484 A CA 1.233 53.330 52.037 0.101 0.000 0.758 484 A CB 0.172 19.196 19.000 0.040 0.000 0.995 484 A HN 0.114 nan 8.150 nan 0.000 0.511 485 T N 1.499 116.133 114.554 0.133 0.000 2.732 485 T HA -0.043 4.307 4.350 -0.001 0.000 0.261 485 T C 0.800 175.528 174.700 0.045 0.000 1.040 485 T CA 1.443 63.590 62.100 0.079 0.000 1.145 485 T CB -0.478 68.426 68.868 0.059 0.000 0.866 485 T HN 0.733 nan 8.240 nan 0.000 0.427 486 N N 1.637 120.362 118.700 0.041 0.000 2.384 486 N HA 0.394 5.134 4.740 -0.001 0.000 0.301 486 N C -2.923 172.598 175.510 0.019 0.000 1.133 486 N CA -1.638 51.426 53.050 0.023 0.000 0.853 486 N CB 1.311 39.809 38.487 0.019 0.000 1.241 486 N HN 0.133 nan 8.380 nan 0.000 0.502 487 P HA 0.037 nan 4.420 nan 0.000 0.260 487 P C -2.222 175.080 177.300 0.003 0.000 1.172 487 P CA -0.298 62.803 63.100 0.002 0.000 0.760 487 P CB -0.147 31.552 31.700 -0.001 0.000 0.773 488 P HA 0.040 nan 4.420 nan 0.000 0.275 488 P C -0.745 176.552 177.300 -0.005 0.000 1.227 488 P CA -0.052 63.048 63.100 0.000 0.000 0.781 488 P CB 0.957 32.654 31.700 -0.005 0.000 0.906 489 V N 5.117 125.028 119.914 -0.006 0.000 2.304 489 V HA 0.371 4.490 4.120 -0.001 0.000 0.269 489 V C -0.202 175.884 176.094 -0.014 0.000 1.036 489 V CA -0.481 61.813 62.300 -0.010 0.000 0.840 489 V CB -0.703 31.115 31.823 -0.009 0.000 1.036 489 V HN 0.356 nan 8.190 nan 0.000 0.466 490 I N 0.000 120.562 120.570 -0.014 0.000 2.984 490 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 490 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 490 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 490 I HN 0.000 nan 8.210 nan 0.000 0.494