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 1bxn_1_G DATA FIRST_RESID 22 DATA SEQUENCE YKXMGYWDGD YVPKDTDLLA LFRITPQDGV DPVEAAAAVA GESSTATWTV DATA SEQUENCE VWTDRLTACD MYRAKAYRVD PVPNNPEQFF CYVAYDLSLF EEGSIANLTA DATA SEQUENCE SIIGNVFSFK PIKAARLEDM RFPVAYVKTF AGPSTGIIVE RERLDKFGRP DATA SEQUENCE LLGATTKPKL GLSGRNYGRV VYEGLKGGLD FMKDDENINS QPFMHWRDRF DATA SEQUENCE LFVMDAVNKA SAATGEVKGS YLNVTAGTME EMYRRAEFAK SLGSVIIMVD DATA SEQUENCE LIVGWTCIQS MSNWCRQNDM ILHLHRAGHG TYTRQKNHGV SFRVIAKWLR DATA SEQUENCE LAGVDHMHTG TAVGKLEGDP LTVQGYYNVC RDAYTQTDLT RGLFFDQDWA DATA SEQUENCE SLRKVMPVAS GGIHAGQMHQ LIHLFGDDVV LQFGGGTIGH PQGIQAGATA DATA SEQUENCE NRVALEAMVL ARNEGRDILN EGPEILRDAA RWCGPLRAAL DTWGDI 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.996 175.900 0.161 0.000 1.272 22 Y CA 0.000 58.168 58.100 0.113 0.000 1.940 22 Y CB 0.000 38.480 38.460 0.032 0.000 1.050 26 G N 0.186 108.970 108.800 -0.027 0.000 4.956 26 G HA2 0.428 4.388 3.960 0.000 0.000 0.263 26 G HA3 0.428 4.388 3.960 0.000 0.000 0.263 26 G C -0.479 174.167 174.900 -0.422 0.000 0.958 26 G CA 0.066 45.035 45.100 -0.220 0.000 0.749 26 G HN 0.334 nan 8.290 nan 0.000 0.356 27 Y N -1.188 119.164 120.300 0.087 0.000 2.531 27 Y HA 0.459 5.009 4.550 0.000 0.000 0.249 27 Y C -0.028 175.965 175.900 0.155 0.000 1.168 27 Y CA -1.196 56.952 58.100 0.079 0.000 1.226 27 Y CB 0.597 39.117 38.460 0.100 0.000 1.177 27 Y HN 0.250 nan 8.280 nan 0.000 0.527 28 W N 1.106 122.435 121.300 0.047 0.000 2.957 28 W HA 0.495 5.155 4.660 0.000 0.000 0.336 28 W C -1.720 174.810 176.519 0.018 0.000 1.087 28 W CA -1.153 56.218 57.345 0.044 0.000 1.235 28 W CB 1.267 30.763 29.460 0.060 0.000 1.399 28 W HN -0.240 nan 8.180 nan 0.000 0.480 29 D N 3.414 123.363 120.400 -0.751 0.000 2.336 29 D HA 0.211 4.851 4.640 0.000 0.000 0.248 29 D C 1.101 176.845 176.300 -0.927 0.000 1.326 29 D CA 0.138 53.766 54.000 -0.620 0.000 0.973 29 D CB 1.434 42.061 40.800 -0.289 0.000 1.255 29 D HN 0.644 nan 8.370 nan 0.000 0.558 30 G N 2.372 110.375 108.800 -1.328 0.000 2.469 30 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 30 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 30 G C 0.804 175.524 174.900 -0.299 0.000 1.150 30 G CA 0.618 45.165 45.100 -0.923 0.000 0.763 30 G HN 0.517 nan 8.290 nan 0.000 0.561 31 D N -0.894 119.389 120.400 -0.195 0.000 2.738 31 D HA 0.136 4.776 4.640 0.000 0.000 0.246 31 D C -0.771 175.484 176.300 -0.074 0.000 1.270 31 D CA -0.505 53.440 54.000 -0.091 0.000 0.833 31 D CB 0.228 40.989 40.800 -0.065 0.000 1.040 31 D HN 0.328 nan 8.370 nan 0.000 0.487 32 Y N 1.445 121.623 120.300 -0.203 0.000 2.359 32 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 32 Y C -0.355 175.386 175.900 -0.265 0.000 1.058 32 Y CA -0.428 57.538 58.100 -0.223 0.000 1.244 32 Y CB 0.706 39.016 38.460 -0.250 0.000 1.187 32 Y HN -0.262 nan 8.280 nan 0.000 0.510 33 V N 9.663 129.089 119.914 -0.814 0.000 2.364 33 V HA 0.277 4.397 4.120 0.000 0.000 0.272 33 V C -2.061 173.425 176.094 -1.012 0.000 1.036 33 V CA -1.962 59.927 62.300 -0.685 0.000 0.880 33 V CB 0.747 32.326 31.823 -0.406 0.000 0.991 33 V HN 0.757 nan 8.190 nan 0.000 0.460 34 P HA 0.182 nan 4.420 nan 0.000 0.268 34 P C -0.362 176.743 177.300 -0.325 0.000 1.204 34 P CA -0.099 62.691 63.100 -0.518 0.000 0.768 34 P CB 0.498 31.975 31.700 -0.371 0.000 0.842 35 K N 1.922 122.196 120.400 -0.209 0.000 2.126 35 K HA 0.156 4.476 4.320 0.000 0.000 0.257 35 K C 0.796 177.356 176.600 -0.066 0.000 1.007 35 K CA -0.507 55.707 56.287 -0.123 0.000 0.928 35 K CB 0.616 33.076 32.500 -0.065 0.000 1.013 35 K HN 0.406 nan 8.250 nan 0.000 0.473 36 D N 0.947 121.321 120.400 -0.043 0.000 2.350 36 D HA -0.093 4.547 4.640 0.000 0.000 0.216 36 D C 0.432 176.739 176.300 0.011 0.000 0.968 36 D CA 1.278 55.269 54.000 -0.015 0.000 0.894 36 D CB 0.074 40.873 40.800 -0.002 0.000 0.909 36 D HN 0.602 nan 8.370 nan 0.000 0.520 37 T N -1.341 113.226 114.554 0.021 0.000 3.255 37 T HA 0.331 4.681 4.350 0.000 0.000 0.243 37 T C -0.428 174.317 174.700 0.075 0.000 1.057 37 T CA -0.787 61.348 62.100 0.058 0.000 1.121 37 T CB 0.626 69.531 68.868 0.060 0.000 1.104 37 T HN -0.283 nan 8.240 nan 0.000 0.571 38 D N 0.675 121.110 120.400 0.058 0.000 2.645 38 D HA 0.450 5.090 4.640 0.000 0.000 0.228 38 D C -0.877 175.462 176.300 0.065 0.000 1.148 38 D CA -0.747 53.309 54.000 0.092 0.000 0.860 38 D CB 1.983 42.827 40.800 0.074 0.000 1.548 38 D HN 0.125 nan 8.370 nan 0.000 0.460 39 L N 1.816 123.134 121.223 0.159 0.000 2.292 39 L HA 0.485 4.825 4.340 0.000 0.000 0.284 39 L C -0.538 176.413 176.870 0.135 0.000 1.065 39 L CA -0.360 54.525 54.840 0.075 0.000 0.806 39 L CB 0.793 42.923 42.059 0.118 0.000 1.175 39 L HN 0.309 nan 8.230 nan 0.000 0.431 40 L N 3.703 124.843 121.223 -0.139 0.000 2.349 40 L HA 0.638 4.978 4.340 0.000 0.000 0.278 40 L C -0.123 176.634 176.870 -0.190 0.000 0.996 40 L CA -0.542 54.205 54.840 -0.154 0.000 0.825 40 L CB 1.872 43.600 42.059 -0.552 0.000 1.243 40 L HN 0.641 nan 8.230 nan 0.000 0.412 41 A N 4.803 127.730 122.820 0.178 0.000 2.318 41 A HA 0.648 4.968 4.320 0.000 0.000 0.317 41 A C -0.975 176.647 177.584 0.063 0.000 1.159 41 A CA -0.447 51.643 52.037 0.089 0.000 0.799 41 A CB 1.527 20.696 19.000 0.281 0.000 1.194 41 A HN 0.649 nan 8.150 nan 0.000 0.479 42 L N 4.050 125.188 121.223 -0.141 0.000 2.295 42 L HA 0.602 4.942 4.340 0.000 0.000 0.281 42 L C -1.646 174.948 176.870 -0.460 0.000 1.018 42 L CA -0.209 54.394 54.840 -0.395 0.000 0.841 42 L CB 0.161 41.755 42.059 -0.776 0.000 1.218 42 L HN 0.709 nan 8.230 nan 0.000 0.424 43 F N 3.961 123.816 119.950 -0.159 0.000 2.408 43 F HA 0.486 5.013 4.527 0.000 0.000 0.325 43 F C 0.907 176.685 175.800 -0.036 0.000 1.082 43 F CA -0.621 57.325 58.000 -0.091 0.000 1.032 43 F CB 0.918 39.862 39.000 -0.094 0.000 1.259 43 F HN 0.392 nan 8.300 nan 0.000 0.503 44 R N 2.610 123.203 120.500 0.155 0.000 2.664 44 R HA 0.331 4.671 4.340 0.000 0.000 0.281 44 R C -1.333 174.955 176.300 -0.021 0.000 1.383 44 R CA -0.454 55.644 56.100 -0.004 0.000 1.563 44 R CB -0.189 30.078 30.300 -0.056 0.000 1.131 44 R HN 0.456 nan 8.270 nan 0.000 0.599 45 I N 2.957 123.540 120.570 0.021 0.000 2.533 45 I HA 0.073 4.243 4.170 0.000 0.000 0.284 45 I C 0.222 176.345 176.117 0.010 0.000 1.109 45 I CA 0.343 61.648 61.300 0.008 0.000 1.412 45 I CB 1.400 39.421 38.000 0.035 0.000 1.396 45 I HN 0.408 nan 8.210 nan 0.000 0.543 46 T N 8.092 122.639 114.554 -0.012 0.000 3.155 46 T HA 0.283 4.633 4.350 0.000 0.000 0.384 46 T C -2.284 172.427 174.700 0.019 0.000 1.351 46 T CA -1.221 60.862 62.100 -0.027 0.000 1.198 46 T CB 1.037 69.878 68.868 -0.045 0.000 1.106 46 T HN 0.421 nan 8.240 nan 0.000 0.564 47 P HA 0.123 nan 4.420 nan 0.000 0.272 47 P C -0.315 177.000 177.300 0.024 0.000 1.240 47 P CA -0.547 62.583 63.100 0.049 0.000 0.791 47 P CB 0.817 32.570 31.700 0.087 0.000 0.978 48 Q N 0.758 120.552 119.800 -0.011 0.000 2.373 48 Q HA 0.098 4.438 4.340 0.000 0.000 0.255 48 Q C -0.436 175.563 176.000 -0.003 0.000 0.980 48 Q CA 0.328 56.119 55.803 -0.020 0.000 0.882 48 Q CB -0.206 28.502 28.738 -0.049 0.000 1.249 48 Q HN 0.420 nan 8.270 nan 0.000 0.438 49 D N 0.667 121.065 120.400 -0.003 0.000 2.376 49 D HA 0.263 4.903 4.640 0.000 0.000 0.278 49 D C 0.751 177.050 176.300 -0.002 0.000 1.384 49 D CA 1.128 55.130 54.000 0.004 0.000 1.033 49 D CB -0.131 40.668 40.800 -0.001 0.000 1.102 49 D HN 0.774 nan 8.370 nan 0.000 0.530 50 G N 1.166 109.968 108.800 0.003 0.000 2.198 50 G HA2 -0.151 3.809 3.960 0.000 0.000 0.156 50 G HA3 -0.151 3.809 3.960 0.000 0.000 0.156 50 G C -0.045 174.846 174.900 -0.014 0.000 1.012 50 G CA -0.564 44.533 45.100 -0.006 0.000 0.692 50 G HN 0.444 nan 8.290 nan 0.000 0.492 51 V N 1.117 121.023 119.914 -0.013 0.000 2.513 51 V HA 0.498 4.618 4.120 0.000 0.000 0.299 51 V C -0.263 175.805 176.094 -0.043 0.000 1.035 51 V CA -0.921 61.363 62.300 -0.027 0.000 0.889 51 V CB 1.779 33.583 31.823 -0.032 0.000 0.988 51 V HN 0.241 nan 8.190 nan 0.000 0.440 52 D N 7.005 127.362 120.400 -0.072 0.000 2.383 52 D HA 0.175 4.815 4.640 0.000 0.000 0.252 52 D C -1.253 174.941 176.300 -0.178 0.000 1.166 52 D CA -0.965 52.955 54.000 -0.134 0.000 0.879 52 D CB 1.191 41.908 40.800 -0.139 0.000 1.164 52 D HN 0.322 nan 8.370 nan 0.000 0.462 53 P HA -0.181 nan 4.420 nan 0.000 0.216 53 P C 1.337 178.457 177.300 -0.300 0.000 1.150 53 P CA 0.717 63.611 63.100 -0.344 0.000 0.837 53 P CB 0.301 31.479 31.700 -0.870 0.000 0.786 54 V N 1.301 120.981 119.914 -0.389 0.000 2.261 54 V HA -0.231 3.889 4.120 0.000 0.000 0.246 54 V C 2.835 178.693 176.094 -0.393 0.000 1.047 54 V CA 2.241 64.219 62.300 -0.538 0.000 1.015 54 V CB -1.413 29.952 31.823 -0.764 0.000 0.642 54 V HN 0.194 nan 8.190 nan 0.000 0.446 55 E N 0.135 120.181 120.200 -0.257 0.000 2.118 55 E HA -0.243 4.107 4.350 0.000 0.000 0.195 55 E C 2.201 178.757 176.600 -0.073 0.000 0.992 55 E CA 1.346 57.677 56.400 -0.115 0.000 0.804 55 E CB -0.188 29.481 29.700 -0.051 0.000 0.741 55 E HN 0.574 nan 8.360 nan 0.000 0.458 56 A N 1.342 124.106 122.820 -0.092 0.000 1.877 56 A HA -0.126 4.194 4.320 0.000 0.000 0.216 56 A C 2.445 179.975 177.584 -0.091 0.000 1.186 56 A CA 1.926 53.926 52.037 -0.062 0.000 0.620 56 A CB -0.915 18.057 19.000 -0.047 0.000 0.822 56 A HN 0.422 nan 8.150 nan 0.000 0.443 57 A N -0.105 122.665 122.820 -0.083 0.000 1.883 57 A HA 0.081 4.401 4.320 0.000 0.000 0.217 57 A C 2.528 180.117 177.584 0.009 0.000 1.186 57 A CA 2.443 54.465 52.037 -0.024 0.000 0.624 57 A CB -1.129 17.907 19.000 0.061 0.000 0.822 57 A HN 1.163 nan 8.150 nan 0.000 0.444 58 A N -0.376 122.471 122.820 0.045 0.000 1.933 58 A HA 0.168 4.488 4.320 0.000 0.000 0.218 58 A C 2.462 180.033 177.584 -0.023 0.000 1.175 58 A CA 2.040 54.162 52.037 0.143 0.000 0.628 58 A CB -0.910 18.217 19.000 0.212 0.000 0.814 58 A HN 1.098 nan 8.150 nan 0.000 0.444 59 A N -0.563 122.161 122.820 -0.160 0.000 1.969 59 A HA 0.057 4.377 4.320 0.000 0.000 0.218 59 A C 2.194 179.440 177.584 -0.564 0.000 1.169 59 A CA 1.602 53.334 52.037 -0.509 0.000 0.635 59 A CB -0.786 17.950 19.000 -0.440 0.000 0.810 59 A HN 0.354 nan 8.150 nan 0.000 0.445 60 V N -0.036 119.657 119.914 -0.369 0.000 2.261 60 V HA -0.273 3.847 4.120 0.000 0.000 0.246 60 V C 3.062 178.988 176.094 -0.280 0.000 1.047 60 V CA 1.998 64.057 62.300 -0.402 0.000 1.015 60 V CB -1.293 30.252 31.823 -0.463 0.000 0.642 60 V HN 0.600 nan 8.190 nan 0.000 0.446 61 A N 0.348 123.066 122.820 -0.170 0.000 1.978 61 A HA -0.108 4.212 4.320 0.000 0.000 0.220 61 A C 2.336 179.787 177.584 -0.221 0.000 1.170 61 A CA 2.015 54.008 52.037 -0.073 0.000 0.636 61 A CB -1.010 18.036 19.000 0.076 0.000 0.810 61 A HN 0.565 nan 8.150 nan 0.000 0.448 62 G N -1.243 107.262 108.800 -0.490 0.000 2.453 62 G HA2 -0.016 3.944 3.960 0.000 0.000 0.215 62 G HA3 -0.016 3.944 3.960 0.000 0.000 0.215 62 G C 0.976 175.700 174.900 -0.293 0.000 1.147 62 G CA 0.335 45.051 45.100 -0.640 0.000 0.802 62 G HN 0.390 nan 8.290 nan 0.000 0.535 63 E N 0.986 120.966 120.200 -0.367 0.000 2.296 63 E HA 0.128 4.478 4.350 0.000 0.000 0.196 63 E C 0.569 177.090 176.600 -0.132 0.000 1.143 63 E CA 0.159 56.376 56.400 -0.305 0.000 1.145 63 E CB -0.077 29.277 29.700 -0.577 0.000 1.215 63 E HN 0.494 nan 8.360 nan 0.000 0.447 64 S N -1.920 113.753 115.700 -0.046 0.000 2.885 64 S HA 0.188 4.658 4.470 0.000 0.000 0.238 64 S C 0.190 174.851 174.600 0.101 0.000 0.766 64 S CA -0.098 58.137 58.200 0.058 0.000 1.089 64 S CB -0.478 62.806 63.200 0.139 0.000 1.396 64 S HN 0.111 nan 8.310 nan 0.000 0.509 65 S N 0.411 116.145 115.700 0.058 0.000 3.241 65 S HA 0.385 4.855 4.470 0.000 0.000 0.305 65 S C 0.272 174.911 174.600 0.064 0.000 1.234 65 S CA 0.062 58.310 58.200 0.080 0.000 1.238 65 S CB -0.265 63.028 63.200 0.155 0.000 1.504 65 S HN 0.650 nan 8.310 nan 0.000 0.508 66 T N -0.084 114.532 114.554 0.104 0.000 3.658 66 T HA 0.594 4.944 4.350 0.000 0.000 0.250 66 T C 0.464 175.243 174.700 0.131 0.000 1.060 66 T CA 0.280 62.440 62.100 0.099 0.000 0.962 66 T CB -1.303 67.634 68.868 0.115 0.000 1.075 66 T HN 1.098 nan 8.240 nan 0.000 0.610 67 A N 0.429 123.297 122.820 0.080 0.000 2.344 67 A HA 0.943 5.263 4.320 0.000 0.000 0.307 67 A C 0.157 177.762 177.584 0.036 0.000 1.151 67 A CA -0.736 51.326 52.037 0.043 0.000 0.842 67 A CB 1.883 20.757 19.000 -0.211 0.000 1.350 67 A HN 0.452 nan 8.150 nan 0.000 0.459 68 T N -1.854 112.697 114.554 -0.006 0.000 2.718 68 T HA 0.414 4.764 4.350 0.000 0.000 0.306 68 T C -0.029 174.561 174.700 -0.183 0.000 1.485 68 T CA 0.171 62.314 62.100 0.072 0.000 0.997 68 T CB 0.405 69.342 68.868 0.114 0.000 1.504 68 T HN 1.264 nan 8.240 nan 0.000 0.497 69 W N 1.159 122.296 121.300 -0.271 0.000 2.436 69 W HA 0.260 4.920 4.660 0.000 0.000 0.284 69 W C 0.606 176.943 176.519 -0.304 0.000 1.225 69 W CA 1.113 58.228 57.345 -0.383 0.000 1.271 69 W CB -1.689 27.788 29.460 0.027 0.000 1.114 69 W HN 0.661 nan 8.180 nan 0.000 0.559 70 T N 0.349 114.449 114.554 -0.757 0.000 2.927 70 T HA 0.487 4.837 4.350 0.000 0.000 0.286 70 T C -0.568 173.918 174.700 -0.357 0.000 1.040 70 T CA -0.547 61.142 62.100 -0.684 0.000 1.010 70 T CB 2.190 70.437 68.868 -1.036 0.000 1.177 70 T HN -0.173 nan 8.240 nan 0.000 0.546 71 V N 3.070 122.834 119.914 -0.250 0.000 2.607 71 V HA 0.690 4.810 4.120 0.000 0.000 0.289 71 V C -0.461 175.587 176.094 -0.077 0.000 1.053 71 V CA -0.187 62.038 62.300 -0.124 0.000 0.996 71 V CB 1.027 32.803 31.823 -0.077 0.000 0.995 71 V HN 0.725 nan 8.190 nan 0.000 0.476 72 V N 6.072 125.963 119.914 -0.038 0.000 2.604 72 V HA 0.502 4.622 4.120 0.000 0.000 0.305 72 V C 0.706 176.811 176.094 0.017 0.000 1.043 72 V CA -0.610 61.676 62.300 -0.023 0.000 0.888 72 V CB 1.483 33.254 31.823 -0.087 0.000 0.995 72 V HN 1.074 nan 8.190 nan 0.000 0.429 73 W N 2.872 124.155 121.300 -0.028 0.000 2.518 73 W HA -0.064 4.597 4.660 0.000 0.000 0.273 73 W C 1.520 178.033 176.519 -0.011 0.000 1.247 73 W CA 1.437 58.769 57.345 -0.020 0.000 1.288 73 W CB -1.503 27.944 29.460 -0.021 0.000 1.107 73 W HN 0.759 nan 8.180 nan 0.000 0.586 74 T N -0.562 113.456 114.554 -0.893 0.000 2.849 74 T HA -0.248 4.103 4.350 0.000 0.000 0.270 74 T C 0.878 175.381 174.700 -0.329 0.000 1.066 74 T CA 1.895 63.482 62.100 -0.856 0.000 1.130 74 T CB -0.812 67.554 68.868 -0.836 0.000 0.864 74 T HN 0.001 nan 8.240 nan 0.000 0.481 75 D N 0.605 120.888 120.400 -0.195 0.000 2.378 75 D HA 0.098 4.738 4.640 0.000 0.000 0.227 75 D C 2.099 178.382 176.300 -0.028 0.000 1.012 75 D CA 0.127 54.076 54.000 -0.085 0.000 0.905 75 D CB -0.100 40.672 40.800 -0.048 0.000 0.895 75 D HN 0.262 nan 8.370 nan 0.000 0.532 76 R N 0.525 121.025 120.500 -0.000 0.000 2.081 76 R HA -0.071 4.269 4.340 0.000 0.000 0.235 76 R C 1.619 177.941 176.300 0.036 0.000 1.131 76 R CA 1.286 57.415 56.100 0.049 0.000 0.960 76 R CB -0.574 29.800 30.300 0.124 0.000 0.856 76 R HN 0.198 nan 8.270 nan 0.000 0.436 77 L N -0.407 120.829 121.223 0.023 0.000 2.027 77 L HA -0.133 4.207 4.340 0.000 0.000 0.206 77 L C 2.294 179.172 176.870 0.013 0.000 1.074 77 L CA 1.943 56.795 54.840 0.019 0.000 0.745 77 L CB -0.902 41.158 42.059 0.001 0.000 0.898 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 T N -0.441 114.110 114.554 -0.004 0.000 2.653 78 T HA -0.291 4.059 4.350 0.000 0.000 0.268 78 T C 1.651 176.386 174.700 0.058 0.000 1.035 78 T CA 2.052 64.163 62.100 0.018 0.000 1.154 78 T CB -0.386 68.481 68.868 -0.001 0.000 0.862 78 T HN 0.579 nan 8.240 nan 0.000 0.441 79 A N -0.460 122.381 122.820 0.035 0.000 3.870 79 A HA -0.350 3.970 4.320 0.000 0.000 0.246 79 A C 2.232 179.829 177.584 0.022 0.000 0.669 79 A CA 2.245 54.296 52.037 0.023 0.000 1.221 79 A CB -2.582 16.431 19.000 0.022 0.000 1.199 79 A HN 1.468 nan 8.150 nan 0.000 0.685 80 C N -3.482 115.871 119.300 0.088 0.000 5.885 80 C HA -0.343 4.117 4.460 0.000 0.000 0.328 80 C C 1.853 176.826 174.990 -0.028 0.000 2.433 80 C CA 2.412 61.500 59.018 0.117 0.000 2.197 80 C CB -1.874 25.913 27.740 0.079 0.000 3.236 80 C HN 2.595 nan 8.230 nan 0.000 0.260 81 D N -0.906 119.445 120.400 -0.082 0.000 4.581 81 D HA -0.324 4.316 4.640 0.000 0.000 0.261 81 D C 1.302 177.490 176.300 -0.187 0.000 0.490 81 D CA 3.269 57.181 54.000 -0.147 0.000 1.265 81 D CB -1.206 39.510 40.800 -0.139 0.000 0.776 81 D HN 0.637 nan 8.370 nan 0.000 0.351 82 M N -0.951 118.479 119.600 -0.283 0.000 2.213 82 M HA -0.092 4.388 4.480 0.000 0.000 0.263 82 M C 1.374 177.500 176.300 -0.290 0.000 1.062 82 M CA 1.354 56.449 55.300 -0.342 0.000 1.105 82 M CB -0.904 31.387 32.600 -0.515 0.000 1.385 82 M HN 0.360 nan 8.290 nan 0.000 0.417 83 Y N 0.656 120.930 120.300 -0.044 0.000 2.871 83 Y HA 0.204 4.754 4.550 0.000 0.000 0.378 83 Y C 0.295 176.187 175.900 -0.013 0.000 1.069 83 Y CA -0.475 57.601 58.100 -0.040 0.000 1.662 83 Y CB -0.359 38.077 38.460 -0.040 0.000 1.561 83 Y HN 0.104 nan 8.280 nan 0.000 0.483 84 R N 0.414 120.957 120.500 0.072 0.000 2.725 84 R HA 0.678 5.018 4.340 0.000 0.000 0.277 84 R C -0.887 175.443 176.300 0.051 0.000 0.987 84 R CA -1.062 55.098 56.100 0.100 0.000 0.901 84 R CB 1.660 31.940 30.300 -0.033 0.000 1.207 84 R HN 0.155 nan 8.270 nan 0.000 0.463 85 A N 2.743 125.640 122.820 0.128 0.000 2.302 85 A HA 0.257 4.577 4.320 0.000 0.000 0.295 85 A C -0.390 177.153 177.584 -0.068 0.000 1.235 85 A CA -0.245 51.745 52.037 -0.079 0.000 0.876 85 A CB 0.172 19.095 19.000 -0.128 0.000 1.133 85 A HN 0.559 nan 8.150 nan 0.000 0.533 86 K N 2.267 122.527 120.400 -0.232 0.000 2.253 86 K HA 0.476 4.796 4.320 0.000 0.000 0.277 86 K C -0.012 176.526 176.600 -0.103 0.000 1.053 86 K CA -0.140 55.991 56.287 -0.259 0.000 0.892 86 K CB 1.619 33.716 32.500 -0.672 0.000 1.102 86 K HN 0.754 nan 8.250 nan 0.000 0.469 87 A N 3.518 126.369 122.820 0.052 0.000 2.366 87 A HA 0.331 4.651 4.320 0.000 0.000 0.272 87 A C -0.214 177.437 177.584 0.112 0.000 1.135 87 A CA -0.246 51.908 52.037 0.195 0.000 0.804 87 A CB -0.036 19.174 19.000 0.350 0.000 1.064 87 A HN 0.835 nan 8.150 nan 0.000 0.499 88 Y N 2.244 122.554 120.300 0.017 0.000 3.057 88 Y HA 0.488 5.038 4.550 0.000 0.000 0.148 88 Y C 0.659 176.636 175.900 0.129 0.000 0.877 88 Y CA -0.916 57.112 58.100 -0.119 0.000 1.833 88 Y CB -0.583 37.875 38.460 -0.002 0.000 1.278 88 Y HN 0.445 nan 8.280 nan 0.000 0.357 89 R N 1.358 121.651 120.500 -0.346 0.000 2.638 89 R HA 0.347 4.688 4.340 0.000 0.000 0.268 89 R C -1.273 175.134 176.300 0.178 0.000 1.006 89 R CA 0.285 56.295 56.100 -0.149 0.000 1.088 89 R CB 0.670 30.564 30.300 -0.677 0.000 0.950 89 R HN 0.409 nan 8.270 nan 0.000 0.419 90 V N 3.943 124.006 119.914 0.248 0.000 2.614 90 V HA 0.133 4.253 4.120 0.000 0.000 0.281 90 V C -1.003 175.227 176.094 0.227 0.000 1.031 90 V CA -0.848 61.608 62.300 0.260 0.000 0.899 90 V CB 1.859 33.784 31.823 0.171 0.000 1.037 90 V HN 0.680 nan 8.190 nan 0.000 0.456 91 D N 5.390 125.987 120.400 0.328 0.000 2.340 91 D HA 0.562 5.202 4.640 0.000 0.000 0.240 91 D C -2.603 173.934 176.300 0.395 0.000 1.001 91 D CA -1.437 52.756 54.000 0.322 0.000 0.888 91 D CB 2.654 43.668 40.800 0.357 0.000 1.310 91 D HN 0.266 nan 8.370 nan 0.000 0.474 92 P HA 0.118 nan 4.420 nan 0.000 0.275 92 P C -0.387 177.045 177.300 0.220 0.000 1.228 92 P CA -0.407 62.915 63.100 0.370 0.000 0.786 92 P CB 0.957 32.816 31.700 0.265 0.000 0.927 93 V N 4.904 124.820 119.914 0.003 0.000 2.432 93 V HA 0.186 4.307 4.120 0.000 0.000 0.275 93 V C -1.933 174.150 176.094 -0.018 0.000 1.043 93 V CA -1.717 60.516 62.300 -0.111 0.000 0.925 93 V CB 0.559 32.119 31.823 -0.438 0.000 0.985 93 V HN 0.546 nan 8.190 nan 0.000 0.466 94 P HA 0.128 nan 4.420 nan 0.000 0.263 94 P C 0.358 177.671 177.300 0.022 0.000 1.195 94 P CA 0.394 63.536 63.100 0.070 0.000 0.762 94 P CB 0.129 31.899 31.700 0.116 0.000 0.799 95 N N 0.744 119.451 118.700 0.011 0.000 2.753 95 N HA -0.218 4.522 4.740 0.000 0.000 0.251 95 N C -0.291 175.199 175.510 -0.034 0.000 1.097 95 N CA 1.133 54.180 53.050 -0.004 0.000 0.786 95 N CB -1.754 36.737 38.487 0.006 0.000 1.137 95 N HN 0.490 nan 8.380 nan 0.000 0.566 96 N N -0.594 118.065 118.700 -0.068 0.000 2.969 96 N HA 0.196 4.936 4.740 0.000 0.000 0.230 96 N C -2.819 172.569 175.510 -0.204 0.000 1.397 96 N CA -0.931 52.047 53.050 -0.120 0.000 0.762 96 N CB 1.486 39.894 38.487 -0.132 0.000 1.495 96 N HN -0.091 nan 8.380 nan 0.000 0.583 97 P HA 0.222 nan 4.420 nan 0.000 0.282 97 P C -0.241 176.839 177.300 -0.367 0.000 1.286 97 P CA 0.347 63.313 63.100 -0.224 0.000 0.777 97 P CB 0.646 32.308 31.700 -0.064 0.000 1.184 98 E N -3.765 116.177 120.200 -0.430 0.000 3.799 98 E HA -0.243 4.107 4.350 0.000 0.000 0.320 98 E C 0.132 176.350 176.600 -0.638 0.000 0.760 98 E CA 1.287 57.479 56.400 -0.348 0.000 1.153 98 E CB -1.827 27.791 29.700 -0.137 0.000 1.589 98 E HN 0.691 nan 8.360 nan 0.000 0.448 99 Q N -0.782 118.370 119.800 -1.080 0.000 2.337 99 Q HA 0.653 4.993 4.340 0.000 0.000 0.270 99 Q C -1.336 173.921 176.000 -1.239 0.000 1.043 99 Q CA -0.489 54.813 55.803 -0.835 0.000 0.794 99 Q CB 1.214 29.655 28.738 -0.493 0.000 1.281 99 Q HN -0.022 nan 8.270 nan 0.000 0.446 100 F N 1.951 121.791 119.950 -0.183 0.000 2.591 100 F HA 0.455 4.982 4.527 0.000 0.000 0.309 100 F C -0.914 174.804 175.800 -0.137 0.000 1.098 100 F CA -0.753 57.158 58.000 -0.148 0.000 0.937 100 F CB 1.418 40.394 39.000 -0.040 0.000 1.250 100 F HN 0.429 nan 8.300 nan 0.000 0.447 101 F N 2.230 122.299 119.950 0.198 0.000 2.413 101 F HA 0.387 4.914 4.527 0.000 0.000 0.359 101 F C -0.071 175.803 175.800 0.122 0.000 1.122 101 F CA -0.432 57.601 58.000 0.055 0.000 1.160 101 F CB 0.523 39.550 39.000 0.046 0.000 1.146 101 F HN 0.329 nan 8.300 nan 0.000 0.514 102 C N 4.460 123.911 119.300 0.252 0.000 2.322 102 C HA 0.438 4.898 4.460 0.000 0.000 0.324 102 C C -0.585 174.500 174.990 0.159 0.000 1.284 102 C CA -1.222 57.943 59.018 0.245 0.000 1.606 102 C CB -0.385 27.465 27.740 0.183 0.000 2.251 102 C HN 0.546 nan 8.230 nan 0.000 0.502 103 Y N 1.889 122.177 120.300 -0.019 0.000 2.328 103 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 103 Y C 0.295 176.103 175.900 -0.153 0.000 1.008 103 Y CA -0.534 57.476 58.100 -0.149 0.000 1.129 103 Y CB 0.858 38.967 38.460 -0.585 0.000 1.185 103 Y HN 0.433 nan 8.280 nan 0.000 0.476 104 V N 2.634 122.710 119.914 0.269 0.000 2.715 104 V HA 0.868 4.988 4.120 0.000 0.000 0.310 104 V C -0.364 175.844 176.094 0.191 0.000 1.054 104 V CA -1.141 61.271 62.300 0.187 0.000 0.928 104 V CB 1.810 33.666 31.823 0.055 0.000 1.007 104 V HN 0.835 nan 8.190 nan 0.000 0.437 105 A N 3.553 126.386 122.820 0.022 0.000 2.318 105 A HA 0.866 5.186 4.320 0.000 0.000 0.317 105 A C -1.497 175.939 177.584 -0.246 0.000 1.159 105 A CA -0.404 51.642 52.037 0.016 0.000 0.799 105 A CB 0.683 19.745 19.000 0.103 0.000 1.194 105 A HN 0.740 nan 8.150 nan 0.000 0.479 106 Y N 0.835 121.249 120.300 0.191 0.000 2.364 106 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 106 Y C 0.159 176.163 175.900 0.174 0.000 0.975 106 Y CA -0.810 57.406 58.100 0.193 0.000 1.089 106 Y CB 1.597 40.294 38.460 0.395 0.000 1.192 106 Y HN 0.754 nan 8.280 nan 0.000 0.454 107 D N 1.870 122.384 120.400 0.190 0.000 2.389 107 D HA 0.001 4.641 4.640 0.000 0.000 0.247 107 D C 0.898 177.296 176.300 0.162 0.000 1.128 107 D CA -0.065 54.016 54.000 0.136 0.000 0.884 107 D CB 1.246 42.072 40.800 0.044 0.000 1.194 107 D HN 0.571 nan 8.370 nan 0.000 0.441 108 L N 3.469 124.813 121.223 0.202 0.000 2.051 108 L HA -0.237 4.103 4.340 0.000 0.000 0.214 108 L C 2.019 179.016 176.870 0.212 0.000 1.076 108 L CA 2.354 57.348 54.840 0.256 0.000 0.758 108 L CB -0.890 41.289 42.059 0.200 0.000 0.890 108 L HN 0.585 nan 8.230 nan 0.000 0.433 109 S N -1.844 113.945 115.700 0.148 0.000 2.595 109 S HA -0.057 4.413 4.470 0.000 0.000 0.235 109 S C 1.720 176.338 174.600 0.030 0.000 0.974 109 S CA 0.760 59.046 58.200 0.143 0.000 0.942 109 S CB -0.693 62.660 63.200 0.255 0.000 0.766 109 S HN 0.531 nan 8.310 nan 0.000 0.536 110 L N -0.550 120.572 121.223 -0.168 0.000 2.509 110 L HA 0.359 4.699 4.340 0.000 0.000 0.222 110 L C -0.216 176.279 176.870 -0.625 0.000 1.123 110 L CA 0.193 54.761 54.840 -0.454 0.000 0.856 110 L CB -0.064 41.587 42.059 -0.679 0.000 0.985 110 L HN 0.272 nan 8.230 nan 0.000 0.456 111 F N -0.482 119.492 119.950 0.040 0.000 2.480 111 F HA 0.324 4.851 4.527 0.000 0.000 0.329 111 F C 0.633 176.487 175.800 0.090 0.000 1.091 111 F CA -0.964 57.061 58.000 0.043 0.000 0.972 111 F CB 1.084 40.084 39.000 -0.000 0.000 1.150 111 F HN -0.191 nan 8.300 nan 0.000 0.467 112 E N 1.611 121.954 120.200 0.239 0.000 2.354 112 E HA 0.115 4.465 4.350 0.000 0.000 0.269 112 E C -0.744 175.919 176.600 0.104 0.000 1.036 112 E CA -0.594 55.875 56.400 0.115 0.000 0.876 112 E CB 0.747 30.473 29.700 0.042 0.000 1.009 112 E HN 0.556 nan 8.360 nan 0.000 0.416 113 E N 1.262 121.455 120.200 -0.011 0.000 2.392 113 E HA 0.185 4.535 4.350 0.000 0.000 0.264 113 E C 0.508 176.854 176.600 -0.423 0.000 1.024 113 E CA 1.061 57.347 56.400 -0.191 0.000 0.903 113 E CB 0.665 30.269 29.700 -0.161 0.000 0.963 113 E HN 0.737 nan 8.360 nan 0.000 0.432 114 G N 2.393 110.608 108.800 -0.975 0.000 2.422 114 G HA2 -0.318 3.642 3.960 0.000 0.000 0.301 114 G HA3 -0.318 3.642 3.960 0.000 0.000 0.301 114 G C 0.060 174.560 174.900 -0.666 0.000 0.981 114 G CA 0.919 45.191 45.100 -1.379 0.000 0.994 114 G HN 0.394 nan 8.290 nan 0.000 0.514 115 S N -0.943 114.545 115.700 -0.353 0.000 2.664 115 S HA 0.536 5.006 4.470 0.000 0.000 0.262 115 S C 1.449 176.069 174.600 0.034 0.000 1.229 115 S CA -0.557 57.606 58.200 -0.062 0.000 1.151 115 S CB 0.460 63.631 63.200 -0.048 0.000 1.054 115 S HN 0.266 nan 8.310 nan 0.000 0.483 116 I N 3.554 124.141 120.570 0.028 0.000 2.394 116 I HA -0.113 4.057 4.170 0.000 0.000 0.251 116 I C 2.661 178.501 176.117 -0.461 0.000 1.136 116 I CA 1.349 62.457 61.300 -0.321 0.000 1.425 116 I CB -0.261 37.476 38.000 -0.437 0.000 1.079 116 I HN 0.758 nan 8.210 nan 0.000 0.425 117 A N 0.707 123.408 122.820 -0.198 0.000 1.908 117 A HA -0.273 4.047 4.320 0.000 0.000 0.218 117 A C 2.189 179.688 177.584 -0.141 0.000 1.181 117 A CA 2.131 54.088 52.037 -0.132 0.000 0.627 117 A CB -0.851 18.152 19.000 0.006 0.000 0.818 117 A HN 0.545 nan 8.150 nan 0.000 0.445 118 N N -0.272 118.376 118.700 -0.086 0.000 2.250 118 N HA -0.068 4.672 4.740 0.000 0.000 0.181 118 N C 1.851 177.348 175.510 -0.022 0.000 1.017 118 N CA 0.962 53.998 53.050 -0.023 0.000 0.866 118 N CB -0.131 38.379 38.487 0.038 0.000 0.985 118 N HN 0.533 nan 8.380 nan 0.000 0.429 119 L N 1.268 122.417 121.223 -0.123 0.000 1.955 119 L HA -0.214 4.126 4.340 0.000 0.000 0.213 119 L C 2.660 179.323 176.870 -0.345 0.000 1.072 119 L CA 2.256 56.943 54.840 -0.254 0.000 0.755 119 L CB -1.085 40.695 42.059 -0.465 0.000 0.888 119 L HN 0.355 nan 8.230 nan 0.000 0.432 120 T N -2.003 112.171 114.554 -0.633 0.000 2.665 120 T HA -0.261 4.089 4.350 0.000 0.000 0.268 120 T C 1.833 176.418 174.700 -0.191 0.000 1.035 120 T CA 1.374 63.124 62.100 -0.584 0.000 1.151 120 T CB -0.859 67.525 68.868 -0.807 0.000 0.862 120 T HN 0.471 nan 8.240 nan 0.000 0.438 121 A N 1.879 124.617 122.820 -0.136 0.000 1.859 121 A HA -0.098 4.222 4.320 0.000 0.000 0.217 121 A C 2.786 180.380 177.584 0.017 0.000 1.198 121 A CA 2.492 54.511 52.037 -0.031 0.000 0.629 121 A CB -1.354 17.634 19.000 -0.020 0.000 0.830 121 A HN 0.572 nan 8.150 nan 0.000 0.446 122 S N -0.191 115.532 115.700 0.037 0.000 2.359 122 S HA -0.140 4.330 4.470 0.000 0.000 0.224 122 S C 1.857 176.490 174.600 0.055 0.000 1.035 122 S CA 1.536 59.780 58.200 0.074 0.000 1.018 122 S CB -0.432 62.870 63.200 0.170 0.000 0.876 122 S HN 0.455 nan 8.310 nan 0.000 0.448 123 I N 1.664 122.238 120.570 0.007 0.000 2.113 123 I HA -0.118 4.052 4.170 0.000 0.000 0.238 123 I C 2.268 178.530 176.117 0.241 0.000 1.070 123 I CA 1.349 62.633 61.300 -0.025 0.000 1.332 123 I CB -1.403 36.576 38.000 -0.034 0.000 1.044 123 I HN 0.265 nan 8.210 nan 0.000 0.402 124 I N 0.172 120.898 120.570 0.259 0.000 2.179 124 I HA -0.172 3.998 4.170 0.000 0.000 0.242 124 I C 2.057 178.343 176.117 0.281 0.000 1.088 124 I CA 1.215 62.750 61.300 0.393 0.000 1.357 124 I CB -0.937 37.224 38.000 0.269 0.000 1.051 124 I HN 0.459 nan 8.210 nan 0.000 0.409 125 G N 1.103 109.999 108.800 0.160 0.000 2.651 125 G HA2 -0.454 3.506 3.960 0.000 0.000 0.315 125 G HA3 -0.454 3.506 3.960 0.000 0.000 0.315 125 G C 0.472 175.442 174.900 0.117 0.000 1.258 125 G CA 0.996 46.158 45.100 0.103 0.000 1.002 125 G HN 0.445 nan 8.290 nan 0.000 0.551 126 N N 0.061 118.808 118.700 0.078 0.000 2.299 126 N HA 0.322 5.062 4.740 0.000 0.000 0.246 126 N C 1.788 177.351 175.510 0.087 0.000 1.254 126 N CA 1.301 54.410 53.050 0.098 0.000 0.879 126 N CB 0.607 39.128 38.487 0.056 0.000 1.214 126 N HN 1.143 nan 8.380 nan 0.000 0.510 127 V N -1.491 118.454 119.914 0.052 0.000 2.490 127 V HA -0.029 4.091 4.120 0.000 0.000 0.250 127 V C 1.474 177.540 176.094 -0.048 0.000 1.061 127 V CA 1.398 63.633 62.300 -0.108 0.000 1.064 127 V CB -1.059 30.560 31.823 -0.340 0.000 0.670 127 V HN 0.065 nan 8.190 nan 0.000 0.461 128 F N 1.572 121.559 119.950 0.062 0.000 2.604 128 F HA 0.115 4.642 4.527 0.000 0.000 0.298 128 F C 2.232 178.150 175.800 0.196 0.000 1.131 128 F CA 1.321 59.388 58.000 0.111 0.000 1.457 128 F CB -0.248 38.815 39.000 0.104 0.000 1.095 128 F HN 0.196 nan 8.300 nan 0.000 0.574 129 S N -1.247 114.637 115.700 0.306 0.000 2.578 129 S HA 0.114 4.584 4.470 0.000 0.000 0.231 129 S C 0.102 174.825 174.600 0.204 0.000 0.994 129 S CA -0.312 58.024 58.200 0.226 0.000 0.956 129 S CB -0.290 63.017 63.200 0.177 0.000 0.870 129 S HN 0.127 nan 8.310 nan 0.000 0.494 130 F N 4.207 124.160 119.950 0.005 0.000 2.462 130 F HA 0.324 4.851 4.527 0.000 0.000 0.360 130 F C 1.261 177.035 175.800 -0.042 0.000 1.134 130 F CA -1.095 56.873 58.000 -0.053 0.000 1.148 130 F CB 0.274 39.196 39.000 -0.130 0.000 1.147 130 F HN -0.086 nan 8.300 nan 0.000 0.550 131 K N 4.922 125.146 120.400 -0.294 0.000 2.089 131 K HA -0.171 4.149 4.320 0.000 0.000 0.210 131 K C -0.672 175.726 176.600 -0.337 0.000 1.048 131 K CA 1.857 57.979 56.287 -0.274 0.000 0.926 131 K CB -1.087 31.281 32.500 -0.219 0.000 0.714 131 K HN 0.460 nan 8.250 nan 0.000 0.448 132 P HA -0.118 nan 4.420 nan 0.000 0.224 132 P C -0.118 177.064 177.300 -0.196 0.000 1.142 132 P CA 1.091 63.954 63.100 -0.395 0.000 0.778 132 P CB 0.034 31.407 31.700 -0.546 0.000 0.764 133 I N -0.681 119.799 120.570 -0.149 0.000 2.355 133 I HA 0.178 4.348 4.170 0.000 0.000 0.288 133 I C 1.508 177.618 176.117 -0.012 0.000 0.999 133 I CA -0.641 60.633 61.300 -0.044 0.000 1.163 133 I CB 1.890 39.882 38.000 -0.013 0.000 1.316 133 I HN -0.241 nan 8.210 nan 0.000 0.454 134 K N 5.047 125.447 120.400 -0.001 0.000 2.057 134 K HA 0.071 4.391 4.320 0.000 0.000 0.206 134 K C 0.553 177.203 176.600 0.083 0.000 1.050 134 K CA 1.103 57.401 56.287 0.017 0.000 0.935 134 K CB 0.294 32.795 32.500 0.003 0.000 0.715 134 K HN 0.765 nan 8.250 nan 0.000 0.439 135 A N -0.509 122.375 122.820 0.106 0.000 2.572 135 A HA 0.745 5.065 4.320 0.000 0.000 0.295 135 A C -1.733 175.907 177.584 0.093 0.000 1.072 135 A CA -0.463 51.720 52.037 0.243 0.000 0.691 135 A CB 2.036 21.149 19.000 0.189 0.000 1.291 135 A HN 0.211 nan 8.150 nan 0.000 0.404 136 A N 0.909 123.729 122.820 -0.000 0.000 2.517 136 A HA 0.862 5.182 4.320 0.000 0.000 0.297 136 A C -0.696 176.780 177.584 -0.180 0.000 1.050 136 A CA -0.449 51.457 52.037 -0.219 0.000 0.694 136 A CB 1.412 20.098 19.000 -0.524 0.000 1.277 136 A HN 1.130 nan 8.150 nan 0.000 0.400 137 R N 1.538 122.053 120.500 0.025 0.000 2.651 137 R HA 0.609 4.949 4.340 0.000 0.000 0.278 137 R C -2.005 174.399 176.300 0.174 0.000 1.010 137 R CA -0.795 55.427 56.100 0.203 0.000 0.896 137 R CB 1.535 31.924 30.300 0.148 0.000 1.211 137 R HN 0.690 nan 8.270 nan 0.000 0.456 138 L N 4.182 125.520 121.223 0.192 0.000 2.261 138 L HA 0.264 4.604 4.340 0.000 0.000 0.289 138 L C 0.681 177.465 176.870 -0.144 0.000 1.059 138 L CA 0.412 55.163 54.840 -0.149 0.000 0.816 138 L CB 1.206 43.198 42.059 -0.111 0.000 1.191 138 L HN 0.744 nan 8.230 nan 0.000 0.431 139 E N 2.124 122.187 120.200 -0.228 0.000 2.140 139 E HA 0.076 4.426 4.350 0.000 0.000 0.191 139 E C -0.151 176.340 176.600 -0.181 0.000 0.973 139 E CA 0.555 56.839 56.400 -0.193 0.000 0.829 139 E CB 0.391 29.865 29.700 -0.377 0.000 0.781 139 E HN 0.670 nan 8.360 nan 0.000 0.466 140 D N -1.590 118.661 120.400 -0.249 0.000 2.671 140 D HA 0.398 5.038 4.640 0.000 0.000 0.273 140 D C -1.285 175.019 176.300 0.005 0.000 1.264 140 D CA -0.407 53.546 54.000 -0.078 0.000 0.788 140 D CB 1.360 42.183 40.800 0.039 0.000 1.324 140 D HN -0.202 nan 8.370 nan 0.000 0.424 141 M N 0.694 120.273 119.600 -0.036 0.000 2.622 141 M HA 0.446 4.926 4.480 0.000 0.000 0.276 141 M C -0.967 174.907 176.300 -0.709 0.000 1.265 141 M CA -0.886 54.177 55.300 -0.395 0.000 0.850 141 M CB 2.894 35.135 32.600 -0.598 0.000 1.720 141 M HN 0.126 nan 8.290 nan 0.000 0.465 142 R N 1.592 121.466 120.500 -1.043 0.000 2.513 142 R HA 0.611 4.951 4.340 0.000 0.000 0.301 142 R C -2.309 173.508 176.300 -0.805 0.000 0.968 142 R CA -0.216 55.348 56.100 -0.894 0.000 0.872 142 R CB 1.046 30.817 30.300 -0.882 0.000 1.177 142 R HN 0.652 nan 8.270 nan 0.000 0.444 143 F N 5.832 125.612 119.950 -0.282 0.000 2.402 143 F HA 0.411 4.938 4.527 0.000 0.000 0.355 143 F C -1.489 174.236 175.800 -0.123 0.000 1.123 143 F CA -2.080 55.814 58.000 -0.175 0.000 1.021 143 F CB 1.973 40.906 39.000 -0.113 0.000 1.160 143 F HN 0.257 nan 8.300 nan 0.000 0.451 144 P HA -0.004 nan 4.420 nan 0.000 0.269 144 P C 0.884 178.269 177.300 0.142 0.000 1.209 144 P CA -0.013 63.145 63.100 0.097 0.000 0.776 144 P CB 1.705 33.473 31.700 0.113 0.000 0.876 145 V N 3.166 123.133 119.914 0.089 0.000 2.324 145 V HA -0.325 3.795 4.120 0.000 0.000 0.250 145 V C 2.701 178.868 176.094 0.122 0.000 1.060 145 V CA 2.910 65.267 62.300 0.095 0.000 1.042 145 V CB -1.745 30.127 31.823 0.082 0.000 0.650 145 V HN 0.697 nan 8.190 nan 0.000 0.450 146 A N -1.254 121.644 122.820 0.129 0.000 1.948 146 A HA -0.299 4.021 4.320 0.000 0.000 0.220 146 A C 2.144 179.839 177.584 0.185 0.000 1.177 146 A CA 2.396 54.514 52.037 0.135 0.000 0.636 146 A CB -0.667 18.412 19.000 0.132 0.000 0.815 146 A HN 0.675 nan 8.150 nan 0.000 0.449 147 Y N 0.032 120.392 120.300 0.100 0.000 2.231 147 Y HA -0.031 4.519 4.550 0.000 0.000 0.294 147 Y C 2.367 178.376 175.900 0.181 0.000 1.120 147 Y CA 1.340 59.517 58.100 0.129 0.000 1.141 147 Y CB -0.271 38.268 38.460 0.132 0.000 1.022 147 Y HN 0.039 nan 8.280 nan 0.000 0.523 148 V N 1.097 121.111 119.914 0.167 0.000 2.324 148 V HA -0.344 3.776 4.120 0.000 0.000 0.250 148 V C 2.188 178.356 176.094 0.124 0.000 1.060 148 V CA 2.132 64.492 62.300 0.099 0.000 1.042 148 V CB -0.622 31.268 31.823 0.112 0.000 0.650 148 V HN 0.292 nan 8.190 nan 0.000 0.450 149 K N 0.633 121.084 120.400 0.085 0.000 2.519 149 K HA -0.105 4.215 4.320 0.000 0.000 0.196 149 K C 2.041 178.631 176.600 -0.016 0.000 1.041 149 K CA 1.563 57.881 56.287 0.053 0.000 0.954 149 K CB -0.716 31.814 32.500 0.050 0.000 0.774 149 K HN 0.781 nan 8.250 nan 0.000 0.480 150 T N -2.300 112.188 114.554 -0.109 0.000 3.100 150 T HA 0.099 4.449 4.350 0.000 0.000 0.253 150 T C 0.513 174.923 174.700 -0.482 0.000 1.118 150 T CA -0.158 61.755 62.100 -0.312 0.000 1.058 150 T CB -0.168 68.413 68.868 -0.479 0.000 0.953 150 T HN -0.152 nan 8.240 nan 0.000 0.515 151 F N 0.411 120.236 119.950 -0.208 0.000 2.458 151 F HA 0.736 5.263 4.527 0.000 0.000 0.330 151 F C 1.370 177.122 175.800 -0.080 0.000 1.082 151 F CA -1.274 56.632 58.000 -0.158 0.000 0.995 151 F CB 1.408 40.294 39.000 -0.189 0.000 1.170 151 F HN -0.004 nan 8.300 nan 0.000 0.478 152 A N 1.998 124.883 122.820 0.107 0.000 2.067 152 A HA 0.450 4.770 4.320 0.000 0.000 0.217 152 A C 1.320 178.950 177.584 0.078 0.000 1.156 152 A CA 0.880 52.957 52.037 0.067 0.000 0.683 152 A CB -1.135 17.889 19.000 0.040 0.000 0.808 152 A HN 1.395 nan 8.150 nan 0.000 0.455 153 G N -1.413 107.448 108.800 0.102 0.000 2.741 153 G HA2 -0.099 3.861 3.960 0.000 0.000 0.222 153 G HA3 -0.099 3.861 3.960 0.000 0.000 0.222 153 G C -2.907 172.008 174.900 0.026 0.000 1.364 153 G CA -0.498 44.633 45.100 0.050 0.000 0.866 153 G HN 0.281 nan 8.290 nan 0.000 0.555 154 P HA 0.143 nan 4.420 nan 0.000 0.264 154 P C 1.125 178.432 177.300 0.011 0.000 1.179 154 P CA 0.943 64.037 63.100 -0.010 0.000 0.763 154 P CB 0.520 32.197 31.700 -0.039 0.000 0.806 155 S N -0.037 115.674 115.700 0.019 0.000 2.607 155 S HA -0.003 4.467 4.470 0.000 0.000 0.224 155 S C 0.912 175.520 174.600 0.013 0.000 0.969 155 S CA 1.129 59.342 58.200 0.022 0.000 0.927 155 S CB -0.443 62.781 63.200 0.039 0.000 0.772 155 S HN 0.463 nan 8.310 nan 0.000 0.533 156 T N -0.365 114.197 114.554 0.014 0.000 3.601 156 T HA 0.558 4.908 4.350 0.000 0.000 0.242 156 T C 0.546 175.260 174.700 0.024 0.000 0.958 156 T CA 0.302 62.415 62.100 0.021 0.000 1.120 156 T CB 0.211 69.096 68.868 0.029 0.000 1.154 156 T HN 0.984 nan 8.240 nan 0.000 0.375 157 G N 1.048 109.861 108.800 0.022 0.000 2.712 157 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 157 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 157 G C 0.561 175.480 174.900 0.032 0.000 1.321 157 G CA -0.340 44.767 45.100 0.012 0.000 0.813 157 G HN 0.401 nan 8.290 nan 0.000 0.599 158 I N 0.931 121.511 120.570 0.016 0.000 2.087 158 I HA -0.278 3.892 4.170 0.000 0.000 0.240 158 I C 2.959 179.112 176.117 0.061 0.000 1.054 158 I CA 2.157 63.475 61.300 0.030 0.000 1.311 158 I CB -0.543 37.463 38.000 0.010 0.000 1.024 158 I HN 0.606 nan 8.210 nan 0.000 0.402 159 I N 0.336 120.945 120.570 0.064 0.000 2.091 159 I HA -0.320 3.850 4.170 0.000 0.000 0.239 159 I C 2.579 178.760 176.117 0.105 0.000 1.061 159 I CA 1.704 63.061 61.300 0.094 0.000 1.317 159 I CB -0.467 37.578 38.000 0.076 0.000 1.031 159 I HN 0.068 nan 8.210 nan 0.000 0.401 160 V N 0.541 120.501 119.914 0.078 0.000 2.343 160 V HA -0.315 3.805 4.120 0.000 0.000 0.247 160 V C 2.462 178.602 176.094 0.076 0.000 1.051 160 V CA 2.219 64.563 62.300 0.073 0.000 1.036 160 V CB -0.783 31.071 31.823 0.052 0.000 0.654 160 V HN 0.508 nan 8.190 nan 0.000 0.451 161 E N 0.384 120.630 120.200 0.076 0.000 2.038 161 E HA -0.265 4.085 4.350 0.000 0.000 0.195 161 E C 2.494 179.127 176.600 0.054 0.000 1.000 161 E CA 1.537 57.991 56.400 0.090 0.000 0.803 161 E CB -0.115 29.667 29.700 0.136 0.000 0.750 161 E HN 0.499 nan 8.360 nan 0.000 0.448 162 R N 0.216 120.732 120.500 0.026 0.000 2.105 162 R HA -0.153 4.187 4.340 0.000 0.000 0.239 162 R C 2.290 178.475 176.300 -0.192 0.000 1.135 162 R CA 1.671 57.695 56.100 -0.126 0.000 0.967 162 R CB -0.203 30.062 30.300 -0.058 0.000 0.861 162 R HN 0.363 nan 8.270 nan 0.000 0.442 163 E N -0.029 120.221 120.200 0.082 0.000 2.268 163 E HA -0.134 4.216 4.350 0.000 0.000 0.195 163 E C 1.951 178.598 176.600 0.077 0.000 0.995 163 E CA 0.640 57.149 56.400 0.182 0.000 0.836 163 E CB 0.064 29.892 29.700 0.214 0.000 0.763 163 E HN 0.316 nan 8.360 nan 0.000 0.491 164 R N 0.115 120.637 120.500 0.036 0.000 2.161 164 R HA 0.066 4.406 4.340 0.000 0.000 0.213 164 R C 2.148 178.447 176.300 -0.001 0.000 1.055 164 R CA 0.515 56.634 56.100 0.032 0.000 0.996 164 R CB 0.107 30.436 30.300 0.048 0.000 0.901 164 R HN 0.155 nan 8.270 nan 0.000 0.456 165 L N -0.035 121.152 121.223 -0.059 0.000 2.416 165 L HA 0.054 4.394 4.340 0.000 0.000 0.216 165 L C 0.231 176.977 176.870 -0.206 0.000 1.098 165 L CA 0.097 54.867 54.840 -0.116 0.000 0.840 165 L CB -0.037 41.945 42.059 -0.129 0.000 0.981 165 L HN 0.155 nan 8.230 nan 0.000 0.462 166 D N 1.548 121.752 120.400 -0.326 0.000 2.800 166 D HA -0.195 4.445 4.640 0.000 0.000 0.232 166 D C -0.175 175.803 176.300 -0.536 0.000 1.137 166 D CA 0.856 54.650 54.000 -0.344 0.000 0.718 166 D CB -0.748 40.033 40.800 -0.033 0.000 1.084 166 D HN 0.283 nan 8.370 nan 0.000 0.432 167 K N 0.804 120.670 120.400 -0.890 0.000 2.559 167 K HA 0.487 4.807 4.320 0.000 0.000 0.249 167 K C -0.640 175.556 176.600 -0.673 0.000 0.958 167 K CA -0.546 55.416 56.287 -0.543 0.000 0.901 167 K CB 0.897 33.210 32.500 -0.311 0.000 1.124 167 K HN -0.024 nan 8.250 nan 0.000 0.437 168 F N -0.225 119.735 119.950 0.016 0.000 2.577 168 F HA 0.446 4.973 4.527 0.000 0.000 0.318 168 F C 1.169 176.983 175.800 0.024 0.000 1.065 168 F CA -1.022 56.991 58.000 0.022 0.000 0.929 168 F CB 2.141 41.153 39.000 0.021 0.000 1.237 168 F HN 0.658 nan 8.300 nan 0.000 0.468 169 G N 2.116 111.051 108.800 0.225 0.000 2.273 169 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 169 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 169 G C -0.371 174.589 174.900 0.100 0.000 1.047 169 G CA 0.430 45.613 45.100 0.138 0.000 0.869 169 G HN 1.029 nan 8.290 nan 0.000 0.502 170 R N -1.674 118.877 120.500 0.085 0.000 2.725 170 R HA 0.555 4.895 4.340 0.000 0.000 0.254 170 R C -3.253 173.081 176.300 0.058 0.000 1.076 170 R CA -1.625 54.517 56.100 0.069 0.000 0.940 170 R CB 1.080 31.416 30.300 0.060 0.000 1.260 170 R HN 0.050 nan 8.270 nan 0.000 0.466 171 P HA 0.072 nan 4.420 nan 0.000 0.270 171 P C -0.400 176.930 177.300 0.049 0.000 1.223 171 P CA -0.285 62.856 63.100 0.068 0.000 0.785 171 P CB 0.814 32.574 31.700 0.099 0.000 0.923 172 L N 1.134 122.381 121.223 0.040 0.000 2.379 172 L HA 0.401 4.741 4.340 0.000 0.000 0.269 172 L C 0.758 177.669 176.870 0.069 0.000 1.084 172 L CA -0.937 53.918 54.840 0.026 0.000 0.802 172 L CB 0.493 42.583 42.059 0.051 0.000 1.175 172 L HN 0.260 nan 8.230 nan 0.000 0.448 173 L N 1.016 122.263 121.223 0.040 0.000 2.295 173 L HA 0.722 5.062 4.340 0.000 0.000 0.285 173 L C -0.002 176.944 176.870 0.126 0.000 1.035 173 L CA -0.197 54.709 54.840 0.110 0.000 0.806 173 L CB 1.634 43.742 42.059 0.082 0.000 1.214 173 L HN 0.722 nan 8.230 nan 0.000 0.426 174 G N 2.280 111.188 108.800 0.180 0.000 2.696 174 G HA2 0.760 4.720 3.960 0.000 0.000 0.295 174 G HA3 0.760 4.720 3.960 0.000 0.000 0.295 174 G C -1.634 173.349 174.900 0.138 0.000 1.398 174 G CA 0.022 45.226 45.100 0.173 0.000 0.920 174 G HN 0.832 nan 8.290 nan 0.000 0.492 175 A N 0.037 122.897 122.820 0.066 0.000 2.507 175 A HA 0.994 5.314 4.320 0.000 0.000 0.284 175 A C -0.443 177.143 177.584 0.004 0.000 1.281 175 A CA -0.652 51.419 52.037 0.058 0.000 0.744 175 A CB 1.483 20.505 19.000 0.036 0.000 1.332 175 A HN 1.045 nan 8.150 nan 0.000 0.454 176 T N 0.969 115.522 114.554 -0.001 0.000 2.886 176 T HA 0.482 4.832 4.350 0.000 0.000 0.292 176 T C -0.706 173.961 174.700 -0.055 0.000 1.012 176 T CA -0.278 61.810 62.100 -0.020 0.000 0.982 176 T CB 1.387 70.269 68.868 0.024 0.000 1.018 176 T HN 0.547 nan 8.240 nan 0.000 0.451 177 T N 3.225 117.714 114.554 -0.108 0.000 3.462 177 T HA 0.063 4.413 4.350 0.000 0.000 0.257 177 T C 1.482 176.141 174.700 -0.070 0.000 1.015 177 T CA -0.364 61.609 62.100 -0.212 0.000 1.135 177 T CB 0.046 68.567 68.868 -0.578 0.000 1.061 177 T HN 0.438 nan 8.240 nan 0.000 0.772 178 K N 3.841 124.224 120.400 -0.029 0.000 2.152 178 K HA -0.056 4.264 4.320 0.000 0.000 0.206 178 K C -0.889 175.741 176.600 0.050 0.000 1.048 178 K CA 0.803 57.103 56.287 0.021 0.000 0.933 178 K CB -1.152 31.361 32.500 0.022 0.000 0.721 178 K HN 0.319 nan 8.250 nan 0.000 0.447 179 P HA -0.232 nan 4.420 nan 0.000 0.218 179 P C -0.219 177.151 177.300 0.117 0.000 1.154 179 P CA 1.319 64.472 63.100 0.087 0.000 0.872 179 P CB -0.002 31.764 31.700 0.109 0.000 0.790 180 K N -2.275 118.237 120.400 0.187 0.000 1.850 180 K HA -0.234 4.086 4.320 0.000 0.000 0.415 180 K C -0.390 176.283 176.600 0.123 0.000 1.767 180 K CA 0.588 56.977 56.287 0.171 0.000 0.759 180 K CB -1.543 31.012 32.500 0.092 0.000 1.141 180 K HN -0.085 nan 8.250 nan 0.000 0.757 181 L N 1.167 122.416 121.223 0.044 0.000 2.678 181 L HA 0.130 4.470 4.340 0.000 0.000 0.276 181 L C 1.262 178.058 176.870 -0.123 0.000 1.142 181 L CA 1.195 56.011 54.840 -0.039 0.000 0.961 181 L CB 0.037 42.044 42.059 -0.086 0.000 1.291 181 L HN 0.849 nan 8.230 nan 0.000 0.476 182 G N 2.859 111.600 108.800 -0.098 0.000 3.784 182 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 182 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 182 G C -0.821 174.169 174.900 0.150 0.000 0.895 182 G CA -0.652 44.390 45.100 -0.096 0.000 0.939 182 G HN 0.318 nan 8.290 nan 0.000 0.708 183 L N 1.794 123.177 121.223 0.267 0.000 2.333 183 L HA 0.854 5.194 4.340 0.000 0.000 0.263 183 L C 0.594 177.626 176.870 0.270 0.000 1.014 183 L CA -0.478 54.518 54.840 0.260 0.000 0.820 183 L CB 2.205 44.407 42.059 0.238 0.000 1.352 183 L HN 0.300 nan 8.230 nan 0.000 0.421 184 S N -0.392 115.384 115.700 0.127 0.000 2.690 184 S HA 0.519 4.989 4.470 0.000 0.000 0.291 184 S C 1.035 175.616 174.600 -0.031 0.000 1.138 184 S CA -0.159 58.040 58.200 -0.002 0.000 1.013 184 S CB 1.320 64.473 63.200 -0.079 0.000 1.053 184 S HN 0.825 nan 8.310 nan 0.000 0.539 185 G N 0.861 109.614 108.800 -0.079 0.000 2.505 185 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 185 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 185 G C 1.412 176.014 174.900 -0.497 0.000 1.145 185 G CA 1.014 46.072 45.100 -0.070 0.000 0.761 185 G HN 0.798 nan 8.290 nan 0.000 0.571 186 R N 0.454 120.360 120.500 -0.990 0.000 2.082 186 R HA -0.111 4.229 4.340 0.000 0.000 0.234 186 R C 2.518 178.602 176.300 -0.360 0.000 1.136 186 R CA 1.924 57.380 56.100 -1.073 0.000 0.935 186 R CB -0.439 29.449 30.300 -0.687 0.000 0.842 186 R HN 0.460 nan 8.270 nan 0.000 0.430 187 N N -0.977 117.621 118.700 -0.171 0.000 2.166 187 N HA -0.196 4.544 4.740 0.000 0.000 0.186 187 N C 1.464 177.007 175.510 0.055 0.000 1.019 187 N CA 1.301 54.334 53.050 -0.027 0.000 0.856 187 N CB -0.214 38.281 38.487 0.013 0.000 0.993 187 N HN 0.270 nan 8.380 nan 0.000 0.426 188 Y N 1.099 121.374 120.300 -0.042 0.000 2.145 188 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 188 Y C 2.435 178.362 175.900 0.044 0.000 1.145 188 Y CA 1.724 59.838 58.100 0.023 0.000 1.148 188 Y CB -0.652 37.842 38.460 0.056 0.000 0.981 188 Y HN 0.017 nan 8.280 nan 0.000 0.507 189 G N 0.006 108.949 108.800 0.237 0.000 2.450 189 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 189 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 189 G C 1.718 176.690 174.900 0.119 0.000 1.130 189 G CA 0.945 46.169 45.100 0.206 0.000 0.760 189 G HN 0.419 nan 8.290 nan 0.000 0.557 190 R N 0.026 120.574 120.500 0.079 0.000 2.070 190 R HA -0.065 4.275 4.340 0.000 0.000 0.233 190 R C 2.590 178.936 176.300 0.077 0.000 1.137 190 R CA 1.718 57.883 56.100 0.107 0.000 0.945 190 R CB -0.581 29.759 30.300 0.068 0.000 0.845 190 R HN 0.188 nan 8.270 nan 0.000 0.430 191 V N 0.577 120.484 119.914 -0.012 0.000 2.370 191 V HA -0.271 3.849 4.120 0.000 0.000 0.252 191 V C 2.370 178.414 176.094 -0.084 0.000 1.068 191 V CA 1.874 64.130 62.300 -0.072 0.000 1.061 191 V CB -0.374 31.349 31.823 -0.167 0.000 0.656 191 V HN 0.255 nan 8.190 nan 0.000 0.455 192 V N -1.167 118.697 119.914 -0.084 0.000 2.323 192 V HA -0.248 3.872 4.120 0.000 0.000 0.244 192 V C 2.190 178.306 176.094 0.036 0.000 1.041 192 V CA 2.216 64.485 62.300 -0.052 0.000 1.025 192 V CB -0.830 30.974 31.823 -0.031 0.000 0.656 192 V HN 0.614 nan 8.190 nan 0.000 0.451 193 Y N 1.538 121.822 120.300 -0.027 0.000 2.128 193 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 193 Y C 2.609 178.498 175.900 -0.019 0.000 1.154 193 Y CA 1.862 59.956 58.100 -0.010 0.000 1.149 193 Y CB -0.354 38.113 38.460 0.012 0.000 0.976 193 Y HN 0.263 nan 8.280 nan 0.000 0.505 194 E N -0.077 120.018 120.200 -0.175 0.000 2.038 194 E HA -0.189 4.161 4.350 0.000 0.000 0.195 194 E C 2.481 178.955 176.600 -0.211 0.000 1.000 194 E CA 1.297 57.545 56.400 -0.253 0.000 0.803 194 E CB -1.096 28.544 29.700 -0.100 0.000 0.750 194 E HN 0.606 nan 8.360 nan 0.000 0.448 195 G N 1.540 110.261 108.800 -0.131 0.000 2.459 195 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 195 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 195 G C 1.810 176.640 174.900 -0.116 0.000 1.183 195 G CA 0.856 45.891 45.100 -0.108 0.000 0.776 195 G HN 0.152 nan 8.290 nan 0.000 0.552 196 L N 0.217 121.375 121.223 -0.108 0.000 2.012 196 L HA -0.093 4.247 4.340 0.000 0.000 0.210 196 L C 2.847 179.642 176.870 -0.124 0.000 1.073 196 L CA 1.730 56.514 54.840 -0.093 0.000 0.748 196 L CB -0.409 41.625 42.059 -0.043 0.000 0.891 196 L HN 0.235 nan 8.230 nan 0.000 0.431 197 K N 0.438 120.712 120.400 -0.210 0.000 2.103 197 K HA -0.159 4.161 4.320 0.000 0.000 0.207 197 K C 1.860 178.360 176.600 -0.166 0.000 1.048 197 K CA 1.424 57.572 56.287 -0.232 0.000 0.930 197 K CB -0.309 31.903 32.500 -0.479 0.000 0.716 197 K HN 0.366 nan 8.250 nan 0.000 0.444 198 G N -0.833 107.866 108.800 -0.169 0.000 2.708 198 G HA2 0.008 3.968 3.960 0.000 0.000 0.210 198 G HA3 0.008 3.968 3.960 0.000 0.000 0.210 198 G C 0.829 175.670 174.900 -0.099 0.000 1.141 198 G CA 0.713 45.736 45.100 -0.128 0.000 0.788 198 G HN 0.573 nan 8.290 nan 0.000 0.531 199 G N -1.000 107.746 108.800 -0.090 0.000 2.296 199 G HA2 -0.197 3.763 3.960 0.000 0.000 0.188 199 G HA3 -0.197 3.763 3.960 0.000 0.000 0.188 199 G C 0.379 175.237 174.900 -0.069 0.000 1.000 199 G CA -0.218 44.840 45.100 -0.070 0.000 0.672 199 G HN 0.364 nan 8.290 nan 0.000 0.483 200 L N 1.513 122.692 121.223 -0.072 0.000 2.456 200 L HA 0.280 4.620 4.340 0.000 0.000 0.272 200 L C 1.040 177.840 176.870 -0.117 0.000 1.189 200 L CA -0.233 54.571 54.840 -0.059 0.000 0.846 200 L CB 0.526 42.560 42.059 -0.042 0.000 1.111 200 L HN 0.027 nan 8.230 nan 0.000 0.475 201 D N 1.430 121.720 120.400 -0.183 0.000 2.271 201 D HA 0.104 4.744 4.640 0.000 0.000 0.206 201 D C -0.242 175.716 176.300 -0.570 0.000 0.967 201 D CA 1.167 54.909 54.000 -0.431 0.000 0.867 201 D CB 0.378 40.812 40.800 -0.610 0.000 0.960 201 D HN 0.117 nan 8.370 nan 0.000 0.509 202 F N -0.404 119.503 119.950 -0.073 0.000 2.626 202 F HA 0.473 5.000 4.527 0.000 0.000 0.311 202 F C -0.194 175.402 175.800 -0.339 0.000 1.088 202 F CA -1.011 56.852 58.000 -0.229 0.000 0.949 202 F CB 1.426 40.275 39.000 -0.251 0.000 1.322 202 F HN -0.378 nan 8.300 nan 0.000 0.461 203 M N 1.898 121.332 119.600 -0.276 0.000 2.393 203 M HA 0.344 4.824 4.480 0.000 0.000 0.299 203 M C -0.872 175.118 176.300 -0.517 0.000 1.103 203 M CA -0.707 54.415 55.300 -0.296 0.000 0.910 203 M CB 2.474 34.972 32.600 -0.170 0.000 1.659 203 M HN 0.657 nan 8.290 nan 0.000 0.445 204 K N 1.615 121.811 120.400 -0.340 0.000 2.221 204 K HA 0.409 4.729 4.320 0.000 0.000 0.258 204 K C -1.018 175.554 176.600 -0.046 0.000 0.944 204 K CA -0.507 55.662 56.287 -0.197 0.000 0.823 204 K CB 1.255 33.763 32.500 0.013 0.000 1.113 204 K HN 0.486 nan 8.250 nan 0.000 0.431 205 D N 2.323 122.741 120.400 0.030 0.000 2.443 205 D HA -0.040 4.600 4.640 0.000 0.000 0.239 205 D C -0.370 175.989 176.300 0.098 0.000 1.136 205 D CA 0.399 54.495 54.000 0.160 0.000 0.879 205 D CB 0.623 41.518 40.800 0.159 0.000 1.195 205 D HN 0.411 nan 8.370 nan 0.000 0.443 206 D N 1.485 121.989 120.400 0.173 0.000 2.533 206 D HA -0.100 4.540 4.640 0.000 0.000 0.236 206 D C 1.324 177.638 176.300 0.024 0.000 1.137 206 D CA 0.188 54.245 54.000 0.096 0.000 0.867 206 D CB 0.635 41.522 40.800 0.145 0.000 1.170 206 D HN 0.605 nan 8.370 nan 0.000 0.474 207 E N 3.067 123.258 120.200 -0.016 0.000 2.370 207 E HA -0.368 3.982 4.350 0.000 0.000 0.232 207 E C 0.332 176.916 176.600 -0.026 0.000 1.117 207 E CA 2.198 58.569 56.400 -0.048 0.000 0.963 207 E CB -0.342 29.383 29.700 0.040 0.000 0.810 207 E HN 0.498 nan 8.360 nan 0.000 0.464 208 N N 0.167 118.872 118.700 0.009 0.000 2.194 208 N HA 0.242 4.982 4.740 0.000 0.000 0.231 208 N C -0.637 174.881 175.510 0.013 0.000 1.247 208 N CA -0.058 52.999 53.050 0.013 0.000 0.884 208 N CB 0.930 39.428 38.487 0.019 0.000 1.146 208 N HN 0.333 nan 8.380 nan 0.000 0.516 209 I N -2.039 118.546 120.570 0.024 0.000 2.291 209 I HA 0.347 4.517 4.170 0.000 0.000 0.292 209 I C 0.025 176.159 176.117 0.027 0.000 1.064 209 I CA -0.276 61.042 61.300 0.029 0.000 1.269 209 I CB 0.778 38.803 38.000 0.041 0.000 1.418 209 I HN 0.047 nan 8.210 nan 0.000 0.485 210 N N 3.445 122.150 118.700 0.008 0.000 2.414 210 N HA 0.023 4.763 4.740 0.000 0.000 0.189 210 N C 0.385 175.888 175.510 -0.012 0.000 1.039 210 N CA 0.214 53.254 53.050 -0.016 0.000 0.889 210 N CB 0.343 38.796 38.487 -0.057 0.000 1.085 210 N HN 0.666 nan 8.380 nan 0.000 0.442 211 S N 0.531 116.229 115.700 -0.003 0.000 2.856 211 S HA 0.132 4.602 4.470 0.000 0.000 0.140 211 S C -1.540 173.088 174.600 0.047 0.000 0.931 211 S CA -0.411 57.806 58.200 0.029 0.000 0.993 211 S CB -0.280 62.943 63.200 0.039 0.000 1.688 211 S HN 0.109 nan 8.310 nan 0.000 0.529 212 Q N 1.842 121.678 119.800 0.059 0.000 2.382 212 Q HA 0.406 4.746 4.340 0.000 0.000 0.229 212 Q C -2.367 173.705 176.000 0.121 0.000 1.006 212 Q CA -1.572 54.276 55.803 0.074 0.000 0.916 212 Q CB 0.219 28.994 28.738 0.061 0.000 1.235 212 Q HN 0.268 nan 8.270 nan 0.000 0.512 213 P HA 0.021 nan 4.420 nan 0.000 0.244 213 P C -1.188 176.264 177.300 0.254 0.000 1.723 213 P CA 0.790 63.976 63.100 0.143 0.000 1.110 213 P CB -0.058 31.703 31.700 0.103 0.000 1.972 214 F N -0.120 119.846 119.950 0.027 0.000 1.905 214 F HA 0.261 4.788 4.527 0.000 0.000 0.363 214 F C -0.747 175.066 175.800 0.021 0.000 0.981 214 F CA -0.164 57.847 58.000 0.018 0.000 1.118 214 F CB 0.220 39.227 39.000 0.012 0.000 1.472 214 F HN -0.028 nan 8.300 nan 0.000 0.473 215 M N 1.394 121.079 119.600 0.141 0.000 2.151 215 M HA 0.341 4.821 4.480 0.000 0.000 0.290 215 M C -1.630 174.716 176.300 0.077 0.000 0.965 215 M CA -0.694 54.634 55.300 0.045 0.000 0.930 215 M CB 1.030 33.667 32.600 0.063 0.000 1.560 215 M HN 0.261 nan 8.290 nan 0.000 0.438 216 H N 5.716 124.755 119.070 -0.051 0.000 2.722 216 H HA 0.097 4.653 4.556 0.000 0.000 0.328 216 H C 0.858 176.116 175.328 -0.116 0.000 1.067 216 H CA 0.603 56.596 56.048 -0.090 0.000 1.447 216 H CB 0.698 30.337 29.762 -0.206 0.000 1.469 216 H HN 0.799 nan 8.280 nan 0.000 0.544 217 W N 5.091 126.067 121.300 -0.541 0.000 2.308 217 W HA -0.265 4.395 4.660 0.000 0.000 0.301 217 W C 0.930 177.150 176.519 -0.498 0.000 1.220 217 W CA 1.095 58.124 57.345 -0.525 0.000 1.240 217 W CB -0.600 28.437 29.460 -0.706 0.000 1.142 217 W HN 0.584 nan 8.180 nan 0.000 0.521 218 R N 0.876 120.736 120.500 -1.067 0.000 2.070 218 R HA -0.156 4.184 4.340 0.000 0.000 0.232 218 R C 1.982 178.276 176.300 -0.011 0.000 1.138 218 R CA 2.136 57.835 56.100 -0.669 0.000 0.936 218 R CB -0.753 29.031 30.300 -0.860 0.000 0.839 218 R HN 0.086 nan 8.270 nan 0.000 0.429 219 D N 0.161 120.558 120.400 -0.006 0.000 2.116 219 D HA -0.219 4.421 4.640 0.000 0.000 0.193 219 D C 1.901 178.372 176.300 0.285 0.000 0.998 219 D CA 1.154 55.230 54.000 0.127 0.000 0.836 219 D CB -0.288 40.588 40.800 0.127 0.000 0.951 219 D HN 0.224 nan 8.370 nan 0.000 0.449 220 R N -0.134 120.519 120.500 0.254 0.000 2.073 220 R HA -0.158 4.182 4.340 0.000 0.000 0.234 220 R C 2.326 178.928 176.300 0.503 0.000 1.134 220 R CA 1.069 57.365 56.100 0.325 0.000 0.952 220 R CB -0.308 30.099 30.300 0.180 0.000 0.850 220 R HN 0.039 nan 8.270 nan 0.000 0.433 221 F N 0.964 121.043 119.950 0.215 0.000 2.126 221 F HA -0.201 4.326 4.527 0.000 0.000 0.299 221 F C 2.258 178.099 175.800 0.069 0.000 1.096 221 F CA 0.758 58.860 58.000 0.169 0.000 1.255 221 F CB -0.790 38.349 39.000 0.233 0.000 0.997 221 F HN 0.040 nan 8.300 nan 0.000 0.479 222 L N -1.156 120.233 121.223 0.277 0.000 1.970 222 L HA -0.248 4.092 4.340 0.000 0.000 0.212 222 L C 2.508 179.356 176.870 -0.036 0.000 1.071 222 L CA 1.906 56.765 54.840 0.032 0.000 0.751 222 L CB -1.763 40.241 42.059 -0.092 0.000 0.889 222 L HN 0.059 nan 8.230 nan 0.000 0.432 223 F N -0.496 119.535 119.950 0.134 0.000 2.102 223 F HA -0.178 4.349 4.527 0.000 0.000 0.298 223 F C 2.573 178.443 175.800 0.116 0.000 1.105 223 F CA 1.016 59.083 58.000 0.113 0.000 1.239 223 F CB -1.059 38.019 39.000 0.131 0.000 0.991 223 F HN -0.178 nan 8.300 nan 0.000 0.474 224 V N -0.315 119.804 119.914 0.342 0.000 2.287 224 V HA -0.349 3.771 4.120 0.000 0.000 0.248 224 V C 2.471 178.634 176.094 0.115 0.000 1.053 224 V CA 1.624 64.062 62.300 0.230 0.000 1.027 224 V CB -0.546 31.406 31.823 0.215 0.000 0.646 224 V HN 0.253 nan 8.190 nan 0.000 0.447 225 M N -0.321 119.316 119.600 0.061 0.000 2.279 225 M HA -0.139 4.341 4.480 0.000 0.000 0.264 225 M C 1.959 178.268 176.300 0.015 0.000 1.062 225 M CA 1.581 56.883 55.300 0.004 0.000 1.099 225 M CB -1.402 31.166 32.600 -0.052 0.000 1.394 225 M HN 0.463 nan 8.290 nan 0.000 0.426 226 D N 0.254 120.672 120.400 0.030 0.000 2.117 226 D HA -0.054 4.586 4.640 0.000 0.000 0.198 226 D C 1.895 178.207 176.300 0.020 0.000 0.982 226 D CA 1.660 55.667 54.000 0.011 0.000 0.828 226 D CB 0.141 40.952 40.800 0.018 0.000 0.967 226 D HN 0.239 nan 8.370 nan 0.000 0.464 227 A N 0.058 122.922 122.820 0.075 0.000 1.858 227 A HA -0.128 4.192 4.320 0.000 0.000 0.216 227 A C 2.591 180.255 177.584 0.133 0.000 1.190 227 A CA 1.838 53.934 52.037 0.100 0.000 0.617 227 A CB -1.006 18.094 19.000 0.168 0.000 0.827 227 A HN 0.195 nan 8.150 nan 0.000 0.443 228 V N 1.155 121.125 119.914 0.093 0.000 2.282 228 V HA -0.316 3.804 4.120 0.000 0.000 0.249 228 V C 2.392 178.527 176.094 0.068 0.000 1.057 228 V CA 2.249 64.594 62.300 0.075 0.000 1.032 228 V CB -0.974 30.874 31.823 0.040 0.000 0.645 228 V HN 0.577 nan 8.190 nan 0.000 0.447 229 N N 0.104 118.829 118.700 0.042 0.000 2.084 229 N HA -0.191 4.549 4.740 0.000 0.000 0.190 229 N C 1.933 177.466 175.510 0.038 0.000 1.030 229 N CA 1.511 54.577 53.050 0.027 0.000 0.849 229 N CB -0.256 38.234 38.487 0.004 0.000 1.012 229 N HN 0.348 nan 8.380 nan 0.000 0.423 230 K N 1.452 121.861 120.400 0.015 0.000 2.103 230 K HA -0.017 4.303 4.320 0.000 0.000 0.207 230 K C 1.790 178.510 176.600 0.199 0.000 1.048 230 K CA 1.305 57.580 56.287 -0.020 0.000 0.930 230 K CB -0.456 31.853 32.500 -0.319 0.000 0.716 230 K HN 0.155 nan 8.250 nan 0.000 0.444 231 A N -0.464 122.537 122.820 0.302 0.000 1.898 231 A HA -0.126 4.194 4.320 0.000 0.000 0.216 231 A C 2.287 179.948 177.584 0.128 0.000 1.181 231 A CA 2.013 54.223 52.037 0.288 0.000 0.620 231 A CB -1.102 18.011 19.000 0.188 0.000 0.819 231 A HN 0.408 nan 8.150 nan 0.000 0.442 232 S N -0.084 115.667 115.700 0.085 0.000 2.359 232 S HA -0.098 4.372 4.470 0.000 0.000 0.224 232 S C 2.055 176.683 174.600 0.046 0.000 1.035 232 S CA 1.652 59.879 58.200 0.045 0.000 1.018 232 S CB -0.461 62.759 63.200 0.033 0.000 0.876 232 S HN 0.859 nan 8.310 nan 0.000 0.448 233 A N 0.047 122.902 122.820 0.058 0.000 2.168 233 A HA 0.459 4.779 4.320 0.000 0.000 0.215 233 A C 2.029 179.650 177.584 0.062 0.000 1.152 233 A CA 1.349 53.416 52.037 0.049 0.000 0.716 233 A CB -0.637 18.387 19.000 0.040 0.000 0.794 233 A HN 0.718 nan 8.150 nan 0.000 0.465 234 A N -1.089 121.784 122.820 0.088 0.000 2.197 234 A HA 0.215 4.535 4.320 0.000 0.000 0.210 234 A C 2.044 179.654 177.584 0.043 0.000 1.180 234 A CA 1.526 53.615 52.037 0.085 0.000 0.846 234 A CB -0.249 18.842 19.000 0.152 0.000 0.884 234 A HN 0.602 nan 8.150 nan 0.000 0.487 235 T N -5.610 108.962 114.554 0.030 0.000 2.999 235 T HA 0.414 4.764 4.350 0.000 0.000 0.247 235 T C 1.397 176.101 174.700 0.008 0.000 1.012 235 T CA 1.201 63.305 62.100 0.007 0.000 1.048 235 T CB 0.123 68.985 68.868 -0.011 0.000 1.020 235 T HN 1.624 nan 8.240 nan 0.000 0.478 236 G N 2.306 111.114 108.800 0.013 0.000 2.149 236 G HA2 -0.152 3.808 3.960 0.000 0.000 0.235 236 G HA3 -0.152 3.808 3.960 0.000 0.000 0.235 236 G C -0.298 174.604 174.900 0.003 0.000 1.018 236 G CA 0.239 45.346 45.100 0.011 0.000 0.728 236 G HN 1.050 nan 8.290 nan 0.000 0.508 237 E N -1.381 118.815 120.200 -0.006 0.000 2.429 237 E HA 0.674 5.024 4.350 0.000 0.000 0.276 237 E C -0.407 176.177 176.600 -0.027 0.000 0.953 237 E CA -1.262 55.124 56.400 -0.023 0.000 0.787 237 E CB 1.787 31.461 29.700 -0.043 0.000 1.307 237 E HN 0.275 nan 8.360 nan 0.000 0.458 238 V N 2.107 121.996 119.914 -0.040 0.000 2.521 238 V HA 0.157 4.277 4.120 0.000 0.000 0.286 238 V C 0.079 176.141 176.094 -0.053 0.000 1.034 238 V CA 0.001 62.283 62.300 -0.030 0.000 1.045 238 V CB 0.169 31.977 31.823 -0.025 0.000 0.974 238 V HN 0.522 nan 8.190 nan 0.000 0.480 239 K N 2.952 123.343 120.400 -0.015 0.000 2.350 239 K HA 0.884 5.204 4.320 0.000 0.000 0.241 239 K C 0.059 176.701 176.600 0.070 0.000 0.994 239 K CA -0.441 55.838 56.287 -0.014 0.000 0.839 239 K CB 2.462 34.961 32.500 -0.001 0.000 1.244 239 K HN 0.866 nan 8.250 nan 0.000 0.443 240 G N -0.733 108.149 108.800 0.138 0.000 2.623 240 G HA2 0.438 4.398 3.960 0.000 0.000 0.290 240 G HA3 0.438 4.398 3.960 0.000 0.000 0.290 240 G C -1.612 173.372 174.900 0.140 0.000 1.437 240 G CA -0.358 44.867 45.100 0.209 0.000 0.798 240 G HN 0.343 nan 8.290 nan 0.000 0.488 241 S N -0.860 114.840 115.700 -0.000 0.000 2.619 241 S HA 0.507 4.977 4.470 0.000 0.000 0.280 241 S C -1.268 173.238 174.600 -0.157 0.000 1.150 241 S CA -0.611 57.492 58.200 -0.161 0.000 0.978 241 S CB 0.525 63.667 63.200 -0.098 0.000 1.041 241 S HN 0.535 nan 8.310 nan 0.000 0.485 242 Y N 4.774 124.945 120.300 -0.215 0.000 2.529 242 Y HA 0.212 4.762 4.550 0.000 0.000 0.342 242 Y C 0.537 176.306 175.900 -0.218 0.000 1.249 242 Y CA -0.773 57.148 58.100 -0.299 0.000 1.810 242 Y CB -1.041 37.128 38.460 -0.485 0.000 1.653 242 Y HN 0.430 nan 8.280 nan 0.000 0.451 243 L N 3.182 124.331 121.223 -0.123 0.000 2.597 243 L HA -0.016 4.324 4.340 0.000 0.000 0.271 243 L C 0.960 177.776 176.870 -0.089 0.000 1.157 243 L CA 0.368 55.043 54.840 -0.275 0.000 0.928 243 L CB -0.001 41.610 42.059 -0.747 0.000 1.216 243 L HN 0.610 nan 8.230 nan 0.000 0.481 244 N N 2.607 121.334 118.700 0.045 0.000 2.452 244 N HA 0.018 4.758 4.740 0.000 0.000 0.266 244 N C 0.519 176.114 175.510 0.142 0.000 1.209 244 N CA -0.309 52.784 53.050 0.071 0.000 0.929 244 N CB 1.028 39.548 38.487 0.056 0.000 1.063 244 N HN 0.405 nan 8.380 nan 0.000 0.472 245 V N 2.843 122.779 119.914 0.035 0.000 3.578 245 V HA 0.005 4.125 4.120 0.000 0.000 0.290 245 V C 0.275 176.281 176.094 -0.147 0.000 1.376 245 V CA 0.329 62.608 62.300 -0.036 0.000 1.083 245 V CB 0.257 32.042 31.823 -0.063 0.000 0.911 245 V HN 0.698 nan 8.190 nan 0.000 0.433 246 T N 2.408 116.900 114.554 -0.105 0.000 2.908 246 T HA 0.460 4.810 4.350 0.000 0.000 0.301 246 T C 0.087 174.685 174.700 -0.169 0.000 1.019 246 T CA 0.921 62.947 62.100 -0.123 0.000 1.152 246 T CB 0.738 69.563 68.868 -0.072 0.000 0.966 246 T HN 0.575 nan 8.240 nan 0.000 0.540 247 A N 2.375 125.085 122.820 -0.183 0.000 2.588 247 A HA 0.795 5.115 4.320 0.000 0.000 0.290 247 A C 1.302 178.795 177.584 -0.152 0.000 1.136 247 A CA -0.290 51.630 52.037 -0.194 0.000 0.681 247 A CB 0.591 19.428 19.000 -0.271 0.000 1.282 247 A HN 0.758 nan 8.150 nan 0.000 0.421 248 G N -0.669 108.054 108.800 -0.129 0.000 2.443 248 G HA2 0.321 4.281 3.960 0.000 0.000 0.219 248 G HA3 0.321 4.281 3.960 0.000 0.000 0.219 248 G C 0.690 175.528 174.900 -0.103 0.000 1.131 248 G CA 1.859 46.900 45.100 -0.099 0.000 0.775 248 G HN 1.633 nan 8.290 nan 0.000 0.547 249 T N -4.076 110.404 114.554 -0.123 0.000 2.896 249 T HA 0.510 4.860 4.350 0.000 0.000 0.297 249 T C 1.085 175.679 174.700 -0.177 0.000 1.108 249 T CA -0.802 61.225 62.100 -0.123 0.000 1.004 249 T CB 1.737 70.552 68.868 -0.088 0.000 1.159 249 T HN -0.210 nan 8.240 nan 0.000 0.499 250 M N 0.487 119.969 119.600 -0.197 0.000 2.213 250 M HA -0.041 4.439 4.480 0.000 0.000 0.263 250 M C 1.709 177.830 176.300 -0.299 0.000 1.062 250 M CA 1.568 56.669 55.300 -0.332 0.000 1.105 250 M CB -1.329 31.072 32.600 -0.332 0.000 1.385 250 M HN 0.761 nan 8.290 nan 0.000 0.417 251 E N 0.277 120.397 120.200 -0.133 0.000 2.077 251 E HA -0.157 4.193 4.350 0.000 0.000 0.193 251 E C 1.926 178.488 176.600 -0.064 0.000 0.989 251 E CA 1.244 57.622 56.400 -0.037 0.000 0.800 251 E CB -0.214 29.480 29.700 -0.009 0.000 0.746 251 E HN 0.554 nan 8.360 nan 0.000 0.452 252 E N -0.093 120.030 120.200 -0.128 0.000 2.047 252 E HA -0.153 4.197 4.350 0.000 0.000 0.191 252 E C 2.088 178.520 176.600 -0.281 0.000 0.987 252 E CA 0.948 57.235 56.400 -0.188 0.000 0.799 252 E CB -0.156 29.416 29.700 -0.214 0.000 0.752 252 E HN 0.192 nan 8.360 nan 0.000 0.449 253 M N 0.057 119.482 119.600 -0.293 0.000 2.073 253 M HA -0.255 4.225 4.480 0.000 0.000 0.258 253 M C 1.905 178.028 176.300 -0.295 0.000 1.070 253 M CA 1.785 56.886 55.300 -0.333 0.000 1.103 253 M CB -0.203 32.177 32.600 -0.367 0.000 1.321 253 M HN 0.183 nan 8.290 nan 0.000 0.405 254 Y N -1.143 118.979 120.300 -0.298 0.000 2.293 254 Y HA -0.250 4.300 4.550 0.000 0.000 0.291 254 Y C 2.648 178.400 175.900 -0.246 0.000 1.137 254 Y CA 0.899 58.781 58.100 -0.362 0.000 1.202 254 Y CB -0.201 38.122 38.460 -0.228 0.000 0.990 254 Y HN 0.277 nan 8.280 nan 0.000 0.537 255 R N 0.714 121.215 120.500 0.002 0.000 2.081 255 R HA -0.162 4.178 4.340 0.000 0.000 0.235 255 R C 2.146 178.474 176.300 0.046 0.000 1.131 255 R CA 1.473 57.599 56.100 0.044 0.000 0.960 255 R CB -0.037 30.281 30.300 0.030 0.000 0.856 255 R HN 0.299 nan 8.270 nan 0.000 0.436 256 R N -0.592 119.756 120.500 -0.254 0.000 2.119 256 R HA 0.048 4.388 4.340 0.000 0.000 0.222 256 R C 2.270 178.639 176.300 0.114 0.000 1.088 256 R CA 0.943 56.853 56.100 -0.317 0.000 0.984 256 R CB -0.152 29.677 30.300 -0.784 0.000 0.884 256 R HN 0.191 nan 8.270 nan 0.000 0.447 257 A N 1.564 124.318 122.820 -0.111 0.000 1.902 257 A HA -0.161 4.159 4.320 0.000 0.000 0.217 257 A C 1.895 179.499 177.584 0.033 0.000 1.181 257 A CA 1.233 53.099 52.037 -0.284 0.000 0.623 257 A CB -0.197 18.175 19.000 -1.046 0.000 0.818 257 A HN 0.133 nan 8.150 nan 0.000 0.443 258 E N -1.041 119.246 120.200 0.144 0.000 2.110 258 E HA -0.153 4.197 4.350 0.000 0.000 0.193 258 E C 1.759 178.625 176.600 0.443 0.000 0.988 258 E CA 0.960 57.597 56.400 0.394 0.000 0.804 258 E CB -0.420 29.468 29.700 0.313 0.000 0.745 258 E HN 0.644 nan 8.360 nan 0.000 0.458 259 F N 1.616 121.756 119.950 0.317 0.000 2.146 259 F HA -0.056 4.471 4.527 0.000 0.000 0.298 259 F C 2.252 178.289 175.800 0.394 0.000 1.096 259 F CA 1.020 59.242 58.000 0.371 0.000 1.275 259 F CB -0.663 38.649 39.000 0.519 0.000 1.008 259 F HN -0.049 nan 8.300 nan 0.000 0.480 260 A N 0.481 123.531 122.820 0.383 0.000 1.883 260 A HA -0.282 4.038 4.320 0.000 0.000 0.217 260 A C 2.406 180.038 177.584 0.080 0.000 1.186 260 A CA 2.106 54.220 52.037 0.127 0.000 0.624 260 A CB -1.000 18.071 19.000 0.118 0.000 0.822 260 A HN 0.439 nan 8.150 nan 0.000 0.444 261 K N 0.216 120.758 120.400 0.237 0.000 2.032 261 K HA -0.204 4.116 4.320 0.000 0.000 0.209 261 K C 2.360 179.025 176.600 0.110 0.000 1.048 261 K CA 2.123 58.540 56.287 0.217 0.000 0.927 261 K CB -0.296 32.415 32.500 0.352 0.000 0.712 261 K HN 0.612 nan 8.250 nan 0.000 0.441 262 S N 1.056 116.833 115.700 0.129 0.000 2.383 262 S HA -0.153 4.317 4.470 0.000 0.000 0.229 262 S C 1.997 176.593 174.600 -0.007 0.000 1.030 262 S CA 1.295 59.548 58.200 0.089 0.000 1.002 262 S CB -0.628 62.683 63.200 0.185 0.000 0.829 262 S HN 0.395 nan 8.310 nan 0.000 0.467 263 L N 0.972 122.121 121.223 -0.123 0.000 2.465 263 L HA 0.202 4.542 4.340 0.000 0.000 0.224 263 L C 1.901 178.727 176.870 -0.073 0.000 1.145 263 L CA 0.516 55.262 54.840 -0.156 0.000 0.834 263 L CB -1.069 40.811 42.059 -0.299 0.000 0.944 263 L HN 0.683 nan 8.230 nan 0.000 0.451 264 G N 0.039 108.819 108.800 -0.034 0.000 2.140 264 G HA2 -0.253 3.708 3.960 0.000 0.000 0.211 264 G HA3 -0.253 3.708 3.960 0.000 0.000 0.211 264 G C 0.252 175.147 174.900 -0.008 0.000 1.013 264 G CA 0.286 45.379 45.100 -0.011 0.000 0.705 264 G HN 0.271 nan 8.290 nan 0.000 0.508 265 S N -0.945 114.746 115.700 -0.015 0.000 2.531 265 S HA 0.400 4.870 4.470 0.000 0.000 0.279 265 S C 1.544 176.158 174.600 0.023 0.000 1.305 265 S CA 0.362 58.555 58.200 -0.012 0.000 1.058 265 S CB 1.535 64.700 63.200 -0.058 0.000 0.899 265 S HN 1.141 nan 8.310 nan 0.000 0.493 266 V N 6.084 126.022 119.914 0.040 0.000 3.041 266 V HA 0.352 4.472 4.120 0.000 0.000 0.260 266 V C 0.571 176.693 176.094 0.046 0.000 1.105 266 V CA 1.128 63.463 62.300 0.058 0.000 1.125 266 V CB -0.459 31.424 31.823 0.099 0.000 0.730 266 V HN 0.780 nan 8.190 nan 0.000 0.479 267 I N -1.011 119.573 120.570 0.023 0.000 2.969 267 I HA 0.523 4.693 4.170 0.000 0.000 0.307 267 I C -1.226 174.874 176.117 -0.028 0.000 1.149 267 I CA -0.881 60.398 61.300 -0.034 0.000 1.008 267 I CB 2.371 40.299 38.000 -0.121 0.000 1.232 267 I HN 0.005 nan 8.210 nan 0.000 0.435 268 I N 5.690 126.235 120.570 -0.041 0.000 3.074 268 I HA 0.538 4.708 4.170 0.000 0.000 0.310 268 I C -1.548 174.539 176.117 -0.050 0.000 1.153 268 I CA -0.941 60.344 61.300 -0.024 0.000 0.993 268 I CB 2.223 40.250 38.000 0.045 0.000 1.237 268 I HN 0.671 nan 8.210 nan 0.000 0.443 269 M N 5.240 124.821 119.600 -0.032 0.000 2.386 269 M HA 0.631 5.111 4.480 0.000 0.000 0.293 269 M C -2.222 174.079 176.300 0.001 0.000 1.120 269 M CA -0.501 54.791 55.300 -0.013 0.000 0.909 269 M CB 1.954 34.532 32.600 -0.036 0.000 1.661 269 M HN 0.338 nan 8.290 nan 0.000 0.452 270 V N 2.810 122.738 119.914 0.024 0.000 2.876 270 V HA 0.445 4.565 4.120 0.000 0.000 0.312 270 V C -1.294 174.822 176.094 0.035 0.000 1.085 270 V CA -0.717 61.581 62.300 -0.003 0.000 0.945 270 V CB 2.587 34.390 31.823 -0.032 0.000 1.017 270 V HN 0.846 nan 8.190 nan 0.000 0.428 271 D N 1.627 122.034 120.400 0.013 0.000 2.225 271 D HA 0.372 5.012 4.640 0.000 0.000 0.248 271 D C 1.070 177.345 176.300 -0.042 0.000 1.096 271 D CA -0.355 53.668 54.000 0.038 0.000 0.863 271 D CB 1.789 42.616 40.800 0.045 0.000 1.156 271 D HN 0.448 nan 8.370 nan 0.000 0.450 272 L N 2.728 123.913 121.223 -0.063 0.000 2.051 272 L HA -0.241 4.099 4.340 0.000 0.000 0.214 272 L C 1.782 178.535 176.870 -0.194 0.000 1.076 272 L CA 1.363 56.113 54.840 -0.149 0.000 0.758 272 L CB -0.182 41.804 42.059 -0.122 0.000 0.890 272 L HN 0.636 nan 8.230 nan 0.000 0.433 273 I N -1.256 119.243 120.570 -0.120 0.000 2.479 273 I HA -0.313 3.857 4.170 0.000 0.000 0.258 273 I C 2.311 178.349 176.117 -0.133 0.000 1.165 273 I CA 0.865 62.100 61.300 -0.108 0.000 1.422 273 I CB -0.648 37.316 38.000 -0.060 0.000 1.087 273 I HN 0.110 nan 8.210 nan 0.000 0.441 274 V N 1.024 120.854 119.914 -0.140 0.000 2.469 274 V HA -0.088 4.032 4.120 0.000 0.000 0.251 274 V C 1.167 177.165 176.094 -0.160 0.000 1.064 274 V CA 1.421 63.638 62.300 -0.138 0.000 1.066 274 V CB -1.657 30.085 31.823 -0.134 0.000 0.667 274 V HN 0.764 nan 8.190 nan 0.000 0.461 275 G N -2.865 105.788 108.800 -0.245 0.000 2.640 275 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 275 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 275 G C -0.272 174.485 174.900 -0.238 0.000 1.229 275 G CA -0.252 44.682 45.100 -0.276 0.000 0.796 275 G HN 0.153 nan 8.290 nan 0.000 0.654 276 W N 0.305 121.595 121.300 -0.017 0.000 2.321 276 W HA -0.074 4.586 4.660 0.000 0.000 0.306 276 W C 2.829 179.332 176.519 -0.026 0.000 1.217 276 W CA 1.832 59.162 57.345 -0.026 0.000 1.257 276 W CB -0.374 29.046 29.460 -0.066 0.000 1.145 276 W HN 0.651 nan 8.180 nan 0.000 0.509 277 T N -0.668 113.992 114.554 0.176 0.000 2.821 277 T HA -0.197 4.153 4.350 0.000 0.000 0.267 277 T C 1.687 176.409 174.700 0.036 0.000 1.046 277 T CA 1.465 63.621 62.100 0.093 0.000 1.139 277 T CB -0.742 68.160 68.868 0.056 0.000 0.871 277 T HN 0.188 nan 8.240 nan 0.000 0.454 278 C N 0.897 120.188 119.300 -0.016 0.000 2.446 278 C HA 0.087 4.547 4.460 0.000 0.000 0.277 278 C C 2.635 177.597 174.990 -0.046 0.000 1.275 278 C CA 0.031 59.002 59.018 -0.077 0.000 1.727 278 C CB -1.204 26.460 27.740 -0.126 0.000 2.010 278 C HN 0.545 nan 8.230 nan 0.000 0.486 279 I N 0.627 121.191 120.570 -0.011 0.000 2.226 279 I HA -0.283 3.887 4.170 0.000 0.000 0.245 279 I C 2.718 178.884 176.117 0.081 0.000 1.100 279 I CA 1.582 62.898 61.300 0.026 0.000 1.374 279 I CB -0.635 37.392 38.000 0.044 0.000 1.057 279 I HN 0.486 nan 8.210 nan 0.000 0.413 280 Q N 0.167 120.033 119.800 0.110 0.000 2.084 280 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 280 Q C 2.451 178.524 176.000 0.121 0.000 0.978 280 Q CA 1.849 57.725 55.803 0.121 0.000 0.844 280 Q CB -0.133 28.677 28.738 0.121 0.000 0.898 280 Q HN 0.446 nan 8.270 nan 0.000 0.426 281 S N 0.262 116.028 115.700 0.109 0.000 2.368 281 S HA -0.095 4.375 4.470 0.000 0.000 0.224 281 S C 1.872 176.634 174.600 0.270 0.000 1.029 281 S CA 0.922 59.227 58.200 0.175 0.000 0.988 281 S CB -0.038 63.231 63.200 0.116 0.000 0.838 281 S HN 0.287 nan 8.310 nan 0.000 0.462 282 M N 1.187 120.888 119.600 0.168 0.000 2.175 282 M HA 0.019 4.499 4.480 0.000 0.000 0.264 282 M C 2.448 178.917 176.300 0.282 0.000 1.063 282 M CA 1.001 56.430 55.300 0.215 0.000 1.119 282 M CB -1.602 31.029 32.600 0.051 0.000 1.377 282 M HN 0.327 nan 8.290 nan 0.000 0.415 283 S N 0.771 116.584 115.700 0.188 0.000 2.356 283 S HA -0.136 4.334 4.470 0.000 0.000 0.223 283 S C 1.685 176.387 174.600 0.169 0.000 1.032 283 S CA 1.443 59.737 58.200 0.157 0.000 1.005 283 S CB -0.116 63.152 63.200 0.114 0.000 0.867 283 S HN 0.441 nan 8.310 nan 0.000 0.449 284 N N 0.359 119.164 118.700 0.175 0.000 2.104 284 N HA -0.137 4.603 4.740 0.000 0.000 0.190 284 N C 1.195 176.801 175.510 0.161 0.000 1.024 284 N CA 1.459 54.593 53.050 0.140 0.000 0.853 284 N CB -0.790 37.779 38.487 0.136 0.000 1.008 284 N HN 0.671 nan 8.380 nan 0.000 0.424 285 W N 1.636 122.977 121.300 0.069 0.000 2.333 285 W HA -0.226 4.434 4.660 0.000 0.000 0.316 285 W C 2.322 178.857 176.519 0.026 0.000 1.215 285 W CA 1.306 58.674 57.345 0.039 0.000 1.278 285 W CB -0.623 28.905 29.460 0.113 0.000 1.154 285 W HN 0.004 nan 8.180 nan 0.000 0.486 286 C N 0.224 119.728 119.300 0.339 0.000 2.401 286 C HA -0.214 4.246 4.460 0.000 0.000 0.276 286 C C 2.671 177.604 174.990 -0.095 0.000 1.233 286 C CA 1.464 60.550 59.018 0.113 0.000 1.753 286 C CB -1.623 26.250 27.740 0.223 0.000 2.029 286 C HN 0.399 nan 8.230 nan 0.000 0.478 287 R N 0.974 121.451 120.500 -0.039 0.000 2.083 287 R HA -0.100 4.240 4.340 0.000 0.000 0.237 287 R C 2.102 178.324 176.300 -0.130 0.000 1.137 287 R CA 1.604 57.669 56.100 -0.059 0.000 0.951 287 R CB -0.571 29.718 30.300 -0.019 0.000 0.851 287 R HN 0.479 nan 8.270 nan 0.000 0.434 288 Q N 0.030 119.718 119.800 -0.186 0.000 2.482 288 Q HA 0.061 4.401 4.340 0.000 0.000 0.209 288 Q C 0.132 175.913 176.000 -0.366 0.000 0.961 288 Q CA 0.601 56.264 55.803 -0.234 0.000 0.945 288 Q CB 0.289 28.903 28.738 -0.207 0.000 1.012 288 Q HN 0.435 nan 8.270 nan 0.000 0.515 289 N N 0.496 118.904 118.700 -0.487 0.000 2.143 289 N HA -0.005 4.735 4.740 0.000 0.000 0.229 289 N C -0.902 174.407 175.510 -0.334 0.000 1.294 289 N CA 0.008 52.718 53.050 -0.567 0.000 0.883 289 N CB 1.046 38.795 38.487 -1.230 0.000 1.148 289 N HN -0.005 nan 8.380 nan 0.000 0.511 290 D N 1.282 121.553 120.400 -0.215 0.000 2.697 290 D HA -0.168 4.472 4.640 0.000 0.000 0.238 290 D C -0.235 176.022 176.300 -0.071 0.000 1.152 290 D CA 0.957 54.891 54.000 -0.109 0.000 0.666 290 D CB -0.721 40.033 40.800 -0.078 0.000 1.037 290 D HN 0.275 nan 8.370 nan 0.000 0.423 291 M N 0.067 119.633 119.600 -0.057 0.000 2.598 291 M HA 0.482 4.962 4.480 0.000 0.000 0.317 291 M C 0.554 176.872 176.300 0.031 0.000 1.179 291 M CA -0.781 54.535 55.300 0.026 0.000 0.936 291 M CB 1.949 34.638 32.600 0.147 0.000 1.713 291 M HN -0.084 nan 8.290 nan 0.000 0.460 292 I N 2.774 123.349 120.570 0.008 0.000 2.342 292 I HA 0.225 4.395 4.170 0.000 0.000 0.291 292 I C -0.454 175.612 176.117 -0.085 0.000 1.010 292 I CA -0.812 60.457 61.300 -0.052 0.000 1.308 292 I CB 1.142 39.076 38.000 -0.110 0.000 1.400 292 I HN 0.382 nan 8.210 nan 0.000 0.488 293 L N 7.717 128.895 121.223 -0.074 0.000 2.264 293 L HA 0.314 4.654 4.340 0.000 0.000 0.287 293 L C -0.360 176.421 176.870 -0.149 0.000 1.039 293 L CA -0.146 54.659 54.840 -0.060 0.000 0.829 293 L CB 0.212 42.280 42.059 0.014 0.000 1.211 293 L HN 0.465 nan 8.230 nan 0.000 0.427 294 H N 4.998 123.872 119.070 -0.326 0.000 2.668 294 H HA 0.384 4.940 4.556 0.000 0.000 0.303 294 H C -0.939 174.281 175.328 -0.181 0.000 1.074 294 H CA -0.485 55.319 56.048 -0.406 0.000 1.406 294 H CB 0.851 30.149 29.762 -0.772 0.000 1.442 294 H HN 0.582 nan 8.280 nan 0.000 0.482 295 L N 7.080 128.154 121.223 -0.248 0.000 2.282 295 L HA 0.207 4.547 4.340 0.000 0.000 0.288 295 L C -0.903 176.013 176.870 0.075 0.000 1.033 295 L CA -0.419 54.391 54.840 -0.050 0.000 0.807 295 L CB 0.856 42.877 42.059 -0.063 0.000 1.209 295 L HN 0.832 nan 8.230 nan 0.000 0.423 296 H N 6.104 125.209 119.070 0.058 0.000 2.641 296 H HA 0.211 4.767 4.556 0.000 0.000 0.295 296 H C 0.375 175.651 175.328 -0.087 0.000 1.070 296 H CA -0.606 55.450 56.048 0.012 0.000 1.257 296 H CB 0.764 30.536 29.762 0.018 0.000 1.393 296 H HN 0.679 nan 8.280 nan 0.000 0.464 297 R N 3.494 123.763 120.500 -0.385 0.000 3.441 297 R HA 0.224 4.564 4.340 0.000 0.000 0.225 297 R C 0.021 176.131 176.300 -0.317 0.000 1.756 297 R CA -0.118 55.798 56.100 -0.308 0.000 1.504 297 R CB -0.357 29.736 30.300 -0.346 0.000 1.183 297 R HN 0.303 nan 8.270 nan 0.000 0.567 298 A N 0.807 123.369 122.820 -0.430 0.000 2.548 298 A HA 0.405 4.725 4.320 0.000 0.000 0.247 298 A C 1.514 179.038 177.584 -0.099 0.000 1.067 298 A CA 0.507 52.389 52.037 -0.259 0.000 0.757 298 A CB -0.189 18.747 19.000 -0.108 0.000 0.996 298 A HN 0.750 nan 8.150 nan 0.000 0.504 299 G N 1.995 110.738 108.800 -0.096 0.000 2.217 299 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 299 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 299 G C 0.766 175.522 174.900 -0.240 0.000 0.990 299 G CA 1.359 46.381 45.100 -0.130 0.000 0.627 299 G HN 1.924 nan 8.290 nan 0.000 0.522 300 H N -0.797 118.095 119.070 -0.297 0.000 2.387 300 H HA 0.135 4.692 4.556 0.000 0.000 0.299 300 H C 2.587 177.502 175.328 -0.688 0.000 1.099 300 H CA 1.835 57.603 56.048 -0.467 0.000 1.315 300 H CB -0.759 28.908 29.762 -0.158 0.000 1.380 300 H HN 0.536 nan 8.280 nan 0.000 0.513 301 G N 0.304 108.398 108.800 -1.177 0.000 2.532 301 G HA2 -0.392 3.568 3.960 0.000 0.000 0.222 301 G HA3 -0.392 3.568 3.960 0.000 0.000 0.222 301 G C 1.805 176.400 174.900 -0.508 0.000 1.102 301 G CA 1.648 46.253 45.100 -0.825 0.000 0.742 301 G HN 0.723 nan 8.290 nan 0.000 0.577 302 T N -1.400 112.841 114.554 -0.522 0.000 2.849 302 T HA -0.199 4.151 4.350 0.000 0.000 0.270 302 T C 1.950 176.554 174.700 -0.160 0.000 1.066 302 T CA 1.715 63.642 62.100 -0.288 0.000 1.130 302 T CB -0.414 68.347 68.868 -0.177 0.000 0.864 302 T HN 0.738 nan 8.240 nan 0.000 0.481 303 Y N -0.178 120.123 120.300 0.002 0.000 2.437 303 Y HA 0.418 4.968 4.550 0.000 0.000 0.266 303 Y C 1.968 177.911 175.900 0.070 0.000 1.077 303 Y CA -0.125 58.006 58.100 0.052 0.000 1.235 303 Y CB -0.294 38.192 38.460 0.043 0.000 1.303 303 Y HN 0.226 nan 8.280 nan 0.000 0.536 304 T N -2.270 112.291 114.554 0.012 0.000 3.188 304 T HA 0.236 4.586 4.350 0.000 0.000 0.250 304 T C 1.419 176.163 174.700 0.074 0.000 1.077 304 T CA 0.280 62.473 62.100 0.155 0.000 0.967 304 T CB 0.176 69.219 68.868 0.292 0.000 1.006 304 T HN 0.182 nan 8.240 nan 0.000 0.552 305 R N 1.062 121.562 120.500 -0.000 0.000 2.062 305 R HA 0.301 4.641 4.340 0.000 0.000 0.218 305 R C 0.458 176.794 176.300 0.059 0.000 1.161 305 R CA 0.682 56.782 56.100 0.001 0.000 0.994 305 R CB -0.422 29.838 30.300 -0.068 0.000 0.888 305 R HN 0.211 nan 8.270 nan 0.000 0.442 306 Q N 1.381 121.227 119.800 0.076 0.000 2.296 306 Q HA 0.147 4.487 4.340 0.000 0.000 0.263 306 Q C -0.911 175.165 176.000 0.126 0.000 1.026 306 Q CA 0.366 56.225 55.803 0.094 0.000 0.912 306 Q CB 1.317 30.113 28.738 0.096 0.000 1.198 306 Q HN -0.067 nan 8.270 nan 0.000 0.407 307 K N 3.484 123.947 120.400 0.106 0.000 2.449 307 K HA 0.084 4.405 4.320 0.000 0.000 0.237 307 K C 0.164 176.816 176.600 0.087 0.000 1.265 307 K CA 0.061 56.414 56.287 0.110 0.000 1.193 307 K CB -0.245 32.315 32.500 0.101 0.000 1.515 307 K HN 0.681 nan 8.250 nan 0.000 0.259 308 N N -1.094 117.676 118.700 0.115 0.000 2.004 308 N HA -0.090 4.650 4.740 0.000 0.000 0.282 308 N C -0.864 174.759 175.510 0.189 0.000 1.294 308 N CA -0.289 52.820 53.050 0.099 0.000 0.738 308 N CB 0.132 38.660 38.487 0.069 0.000 1.528 308 N HN 0.380 nan 8.380 nan 0.000 0.642 309 H N -0.183 118.973 119.070 0.143 0.000 3.086 309 H HA 0.591 5.147 4.556 0.000 0.000 0.353 309 H C 0.058 175.547 175.328 0.268 0.000 1.134 309 H CA 0.797 56.983 56.048 0.230 0.000 1.248 309 H CB 1.622 31.498 29.762 0.189 0.000 1.878 309 H HN 0.525 nan 8.280 nan 0.000 0.527 310 G N 1.160 110.113 108.800 0.255 0.000 2.295 310 G HA2 0.096 4.056 3.960 0.000 0.000 0.195 310 G HA3 0.096 4.056 3.960 0.000 0.000 0.195 310 G C -1.818 173.189 174.900 0.179 0.000 1.269 310 G CA -0.304 44.938 45.100 0.237 0.000 1.170 310 G HN 0.816 nan 8.290 nan 0.000 0.511 311 V N 0.476 120.485 119.914 0.159 0.000 2.623 311 V HA 0.658 4.778 4.120 0.000 0.000 0.304 311 V C 0.619 176.786 176.094 0.122 0.000 1.054 311 V CA 0.039 62.378 62.300 0.066 0.000 0.882 311 V CB 1.411 33.170 31.823 -0.107 0.000 1.002 311 V HN 1.349 nan 8.190 nan 0.000 0.424 312 S N 2.831 118.569 115.700 0.063 0.000 2.549 312 S HA 0.156 4.626 4.470 0.000 0.000 0.283 312 S C 0.915 175.537 174.600 0.037 0.000 1.320 312 S CA -0.161 58.111 58.200 0.120 0.000 1.058 312 S CB 0.117 63.403 63.200 0.143 0.000 0.882 312 S HN 0.650 nan 8.310 nan 0.000 0.498 313 F N 5.862 125.751 119.950 -0.101 0.000 2.192 313 F HA -0.153 4.374 4.527 0.000 0.000 0.301 313 F C 2.313 177.853 175.800 -0.432 0.000 1.079 313 F CA 2.184 59.984 58.000 -0.333 0.000 1.303 313 F CB -0.217 38.409 39.000 -0.624 0.000 1.024 313 F HN 0.825 nan 8.300 nan 0.000 0.494 314 R N -0.438 119.873 120.500 -0.315 0.000 2.127 314 R HA -0.127 4.213 4.340 0.000 0.000 0.238 314 R C 1.817 177.951 176.300 -0.275 0.000 1.134 314 R CA 1.928 57.960 56.100 -0.113 0.000 0.975 314 R CB -1.456 29.043 30.300 0.332 0.000 0.865 314 R HN 0.298 nan 8.270 nan 0.000 0.447 315 V N 1.824 121.515 119.914 -0.371 0.000 2.323 315 V HA -0.193 3.927 4.120 0.000 0.000 0.244 315 V C 2.571 178.112 176.094 -0.922 0.000 1.041 315 V CA 1.340 63.264 62.300 -0.627 0.000 1.025 315 V CB -0.371 31.013 31.823 -0.733 0.000 0.656 315 V HN 0.250 nan 8.190 nan 0.000 0.451 316 I N 0.943 121.037 120.570 -0.793 0.000 2.248 316 I HA -0.272 3.898 4.170 0.000 0.000 0.248 316 I C 2.685 178.524 176.117 -0.463 0.000 1.107 316 I CA 2.093 63.086 61.300 -0.511 0.000 1.373 316 I CB -1.653 36.168 38.000 -0.298 0.000 1.055 316 I HN 0.330 nan 8.210 nan 0.000 0.418 317 A N 0.775 123.127 122.820 -0.779 0.000 1.898 317 A HA -0.197 4.123 4.320 0.000 0.000 0.216 317 A C 2.382 179.837 177.584 -0.215 0.000 1.181 317 A CA 1.382 53.077 52.037 -0.570 0.000 0.620 317 A CB -0.411 18.230 19.000 -0.599 0.000 0.819 317 A HN 0.365 nan 8.150 nan 0.000 0.442 318 K N -1.241 119.096 120.400 -0.105 0.000 2.026 318 K HA -0.180 4.140 4.320 0.000 0.000 0.208 318 K C 1.903 178.630 176.600 0.213 0.000 1.048 318 K CA 1.470 57.908 56.287 0.253 0.000 0.929 318 K CB -0.298 32.466 32.500 0.440 0.000 0.713 318 K HN 0.659 nan 8.250 nan 0.000 0.439 319 W N 1.541 122.779 121.300 -0.102 0.000 2.335 319 W HA -0.120 4.540 4.660 0.000 0.000 0.311 319 W C 1.980 178.387 176.519 -0.186 0.000 1.213 319 W CA 0.710 57.867 57.345 -0.314 0.000 1.274 319 W CB -1.146 27.974 29.460 -0.567 0.000 1.148 319 W HN 0.039 nan 8.180 nan 0.000 0.498 320 L N -0.228 121.124 121.223 0.214 0.000 2.127 320 L HA -0.218 4.122 4.340 0.000 0.000 0.211 320 L C 2.715 179.597 176.870 0.019 0.000 1.089 320 L CA 1.577 56.524 54.840 0.178 0.000 0.757 320 L CB -0.735 41.390 42.059 0.110 0.000 0.899 320 L HN -0.023 nan 8.230 nan 0.000 0.434 321 R N 0.458 120.914 120.500 -0.074 0.000 2.073 321 R HA -0.127 4.213 4.340 0.000 0.000 0.229 321 R C 2.343 178.569 176.300 -0.124 0.000 1.120 321 R CA 1.126 57.120 56.100 -0.178 0.000 0.967 321 R CB -0.135 29.907 30.300 -0.431 0.000 0.862 321 R HN 0.282 nan 8.270 nan 0.000 0.436 322 L N 0.382 121.520 121.223 -0.142 0.000 2.046 322 L HA -0.133 4.207 4.340 0.000 0.000 0.208 322 L C 2.718 179.528 176.870 -0.101 0.000 1.077 322 L CA 1.306 55.963 54.840 -0.305 0.000 0.747 322 L CB -0.591 40.902 42.059 -0.945 0.000 0.896 322 L HN 0.324 nan 8.230 nan 0.000 0.432 323 A N -0.299 122.504 122.820 -0.027 0.000 1.940 323 A HA -0.012 4.308 4.320 0.000 0.000 0.219 323 A C 1.784 179.429 177.584 0.102 0.000 1.176 323 A CA 1.698 53.801 52.037 0.111 0.000 0.631 323 A CB -0.650 18.459 19.000 0.182 0.000 0.814 323 A HN 0.595 nan 8.150 nan 0.000 0.446 324 G N -2.441 106.389 108.800 0.050 0.000 2.155 324 G HA2 -0.023 3.937 3.960 0.000 0.000 0.135 324 G HA3 -0.023 3.937 3.960 0.000 0.000 0.135 324 G C -0.045 174.868 174.900 0.022 0.000 1.023 324 G CA -0.141 44.982 45.100 0.038 0.000 0.688 324 G HN 0.744 nan 8.290 nan 0.000 0.499 325 V N 0.634 120.550 119.914 0.003 0.000 2.775 325 V HA 0.326 4.446 4.120 0.000 0.000 0.299 325 V C 1.084 177.153 176.094 -0.043 0.000 1.062 325 V CA 0.479 62.767 62.300 -0.019 0.000 1.063 325 V CB 1.435 33.240 31.823 -0.029 0.000 0.994 325 V HN 0.255 nan 8.190 nan 0.000 0.483 326 D N -0.167 120.207 120.400 -0.044 0.000 2.379 326 D HA 0.126 4.766 4.640 0.000 0.000 0.218 326 D C 0.535 176.882 176.300 0.078 0.000 1.006 326 D CA 0.854 54.853 54.000 -0.001 0.000 0.893 326 D CB 0.297 41.098 40.800 0.003 0.000 1.019 326 D HN 0.670 nan 8.370 nan 0.000 0.503 327 H N -0.438 118.463 119.070 -0.281 0.000 2.572 327 H HA 0.516 5.072 4.556 0.000 0.000 0.359 327 H C -0.700 174.341 175.328 -0.478 0.000 1.134 327 H CA -0.640 55.148 56.048 -0.434 0.000 1.187 327 H CB 2.728 32.074 29.762 -0.693 0.000 1.597 327 H HN -0.126 nan 8.280 nan 0.000 0.524 328 M N 2.952 122.349 119.600 -0.338 0.000 2.277 328 M HA 0.188 4.668 4.480 0.000 0.000 0.282 328 M C -1.414 174.715 176.300 -0.285 0.000 1.074 328 M CA -0.607 54.544 55.300 -0.248 0.000 0.954 328 M CB 1.833 34.340 32.600 -0.155 0.000 1.672 328 M HN 0.697 nan 8.290 nan 0.000 0.471 329 H N 3.892 122.812 119.070 -0.250 0.000 3.026 329 H HA 0.120 4.676 4.556 0.000 0.000 0.289 329 H C 0.728 175.868 175.328 -0.313 0.000 1.022 329 H CA 1.122 57.008 56.048 -0.271 0.000 1.477 329 H CB 0.838 30.442 29.762 -0.263 0.000 1.510 329 H HN 0.783 nan 8.280 nan 0.000 0.535 330 T N 0.533 114.921 114.554 -0.277 0.000 3.056 330 T HA 0.339 4.689 4.350 0.000 0.000 0.241 330 T C 1.026 175.673 174.700 -0.088 0.000 1.006 330 T CA 0.203 62.168 62.100 -0.225 0.000 1.115 330 T CB 0.999 69.540 68.868 -0.544 0.000 0.939 330 T HN 0.747 nan 8.240 nan 0.000 0.462 331 G N -0.222 108.554 108.800 -0.040 0.000 2.329 331 G HA2 0.288 4.248 3.960 0.000 0.000 0.308 331 G HA3 0.288 4.248 3.960 0.000 0.000 0.308 331 G C 0.187 175.172 174.900 0.142 0.000 1.587 331 G CA 0.109 45.260 45.100 0.085 0.000 0.978 331 G HN 0.082 nan 8.290 nan 0.000 0.685 332 T N -0.146 114.498 114.554 0.151 0.000 2.978 332 T HA 0.447 4.797 4.350 0.000 0.000 0.262 332 T C 1.476 176.378 174.700 0.337 0.000 1.063 332 T CA 2.329 64.555 62.100 0.210 0.000 1.140 332 T CB -0.766 68.174 68.868 0.120 0.000 0.886 332 T HN 2.673 nan 8.240 nan 0.000 0.470 333 A N -0.347 122.621 122.820 0.248 0.000 1.616 333 A HA 0.020 4.340 4.320 0.000 0.000 0.208 333 A C 1.307 178.932 177.584 0.068 0.000 1.293 333 A CA 0.582 52.725 52.037 0.178 0.000 0.657 333 A CB -2.107 17.046 19.000 0.255 0.000 1.154 333 A HN 1.332 nan 8.150 nan 0.000 0.202 334 V N 1.010 120.950 119.914 0.044 0.000 0.429 334 V HA -0.418 3.702 4.120 0.000 0.000 0.092 334 V C 2.572 178.674 176.094 0.014 0.000 2.611 334 V CA 3.747 66.055 62.300 0.012 0.000 3.746 334 V CB -1.356 30.452 31.823 -0.025 0.000 1.016 334 V HN 2.699 nan 8.190 nan 0.000 1.067 335 G N -0.417 108.390 108.800 0.012 0.000 2.485 335 G HA2 -0.161 3.799 3.960 0.000 0.000 0.221 335 G HA3 -0.161 3.799 3.960 0.000 0.000 0.221 335 G C 0.699 175.626 174.900 0.045 0.000 1.115 335 G CA 1.679 46.784 45.100 0.009 0.000 0.751 335 G HN 0.708 nan 8.290 nan 0.000 0.567 336 K N -0.929 119.506 120.400 0.058 0.000 2.548 336 K HA 0.307 4.627 4.320 0.000 0.000 0.282 336 K C -1.138 175.496 176.600 0.057 0.000 1.006 336 K CA -0.911 55.414 56.287 0.064 0.000 0.892 336 K CB 0.936 33.478 32.500 0.070 0.000 1.499 336 K HN -0.153 nan 8.250 nan 0.000 0.433 337 L N 3.651 124.905 121.223 0.051 0.000 2.600 337 L HA 0.093 4.433 4.340 0.000 0.000 0.278 337 L C 0.849 177.745 176.870 0.043 0.000 1.139 337 L CA 1.103 55.968 54.840 0.042 0.000 0.933 337 L CB -0.324 41.756 42.059 0.035 0.000 1.266 337 L HN 0.887 nan 8.230 nan 0.000 0.471 338 E N 1.797 122.028 120.200 0.052 0.000 3.706 338 E HA 0.413 4.763 4.350 0.000 0.000 0.266 338 E C 0.232 176.879 176.600 0.078 0.000 1.251 338 E CA 0.553 56.989 56.400 0.059 0.000 1.870 338 E CB 0.828 30.570 29.700 0.071 0.000 1.842 338 E HN 0.572 nan 8.360 nan 0.000 0.862 339 G N 0.028 108.882 108.800 0.089 0.000 2.550 339 G HA2 0.335 4.295 3.960 0.000 0.000 0.293 339 G HA3 0.335 4.295 3.960 0.000 0.000 0.293 339 G C -1.762 173.179 174.900 0.068 0.000 1.402 339 G CA -0.312 44.845 45.100 0.096 0.000 0.784 339 G HN 0.115 nan 8.290 nan 0.000 0.482 340 D N 0.203 120.631 120.400 0.046 0.000 2.425 340 D HA 0.375 5.015 4.640 0.000 0.000 0.247 340 D C -1.026 175.269 176.300 -0.007 0.000 1.147 340 D CA -1.166 52.842 54.000 0.014 0.000 0.879 340 D CB 1.675 42.478 40.800 0.005 0.000 1.179 340 D HN -0.031 nan 8.370 nan 0.000 0.456 341 P HA -0.221 nan 4.420 nan 0.000 0.216 341 P C 1.496 178.767 177.300 -0.048 0.000 1.167 341 P CA 1.337 64.421 63.100 -0.028 0.000 0.914 341 P CB 0.093 31.763 31.700 -0.049 0.000 0.793 342 L N -1.622 119.567 121.223 -0.058 0.000 2.012 342 L HA -0.195 4.145 4.340 0.000 0.000 0.210 342 L C 2.378 179.177 176.870 -0.117 0.000 1.073 342 L CA 2.101 56.898 54.840 -0.071 0.000 0.748 342 L CB -1.724 40.299 42.059 -0.060 0.000 0.891 342 L HN 0.061 nan 8.230 nan 0.000 0.431 343 T N -0.556 113.905 114.554 -0.155 0.000 2.759 343 T HA -0.155 4.195 4.350 0.000 0.000 0.269 343 T C 1.984 176.300 174.700 -0.640 0.000 1.042 343 T CA 1.327 63.236 62.100 -0.318 0.000 1.140 343 T CB -0.266 68.466 68.868 -0.227 0.000 0.864 343 T HN 0.077 nan 8.240 nan 0.000 0.455 344 V N 1.533 121.246 119.914 -0.335 0.000 2.427 344 V HA -0.187 3.933 4.120 0.000 0.000 0.248 344 V C 2.583 178.727 176.094 0.083 0.000 1.051 344 V CA 1.562 63.791 62.300 -0.118 0.000 1.048 344 V CB -0.655 31.263 31.823 0.160 0.000 0.666 344 V HN 0.529 nan 8.190 nan 0.000 0.456 345 Q N -0.001 119.803 119.800 0.006 0.000 2.224 345 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 345 Q C 2.374 178.436 176.000 0.103 0.000 0.970 345 Q CA 1.406 57.247 55.803 0.063 0.000 0.865 345 Q CB -0.440 28.291 28.738 -0.011 0.000 0.922 345 Q HN 0.731 nan 8.270 nan 0.000 0.445 346 G N 0.252 109.039 108.800 -0.022 0.000 2.421 346 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 346 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 346 G C 0.896 175.924 174.900 0.214 0.000 1.171 346 G CA 0.689 45.808 45.100 0.032 0.000 0.775 346 G HN 0.246 nan 8.290 nan 0.000 0.543 347 Y N -0.007 120.418 120.300 0.210 0.000 2.097 347 Y HA -0.072 4.478 4.550 0.000 0.000 0.282 347 Y C 2.641 178.631 175.900 0.150 0.000 1.152 347 Y CA 0.287 58.507 58.100 0.200 0.000 1.136 347 Y CB -1.377 37.270 38.460 0.310 0.000 0.975 347 Y HN 0.237 nan 8.280 nan 0.000 0.498 348 Y N 0.489 120.903 120.300 0.191 0.000 2.207 348 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 348 Y C 2.279 178.212 175.900 0.055 0.000 1.156 348 Y CA 1.486 59.628 58.100 0.071 0.000 1.182 348 Y CB -0.708 37.784 38.460 0.054 0.000 0.979 348 Y HN 0.142 nan 8.280 nan 0.000 0.521 349 N N -0.394 118.452 118.700 0.243 0.000 2.084 349 N HA -0.157 4.583 4.740 0.000 0.000 0.190 349 N C 2.042 177.639 175.510 0.145 0.000 1.030 349 N CA 1.450 54.603 53.050 0.173 0.000 0.849 349 N CB -0.811 37.773 38.487 0.163 0.000 1.012 349 N HN 0.134 nan 8.380 nan 0.000 0.423 350 V N 0.631 120.647 119.914 0.170 0.000 2.453 350 V HA -0.291 3.829 4.120 0.000 0.000 0.252 350 V C 2.313 178.317 176.094 -0.149 0.000 1.068 350 V CA 1.334 63.731 62.300 0.161 0.000 1.070 350 V CB -0.622 31.300 31.823 0.167 0.000 0.664 350 V HN 0.392 nan 8.190 nan 0.000 0.461 351 C N -0.643 118.573 119.300 -0.139 0.000 2.492 351 C HA 0.034 4.494 4.460 0.000 0.000 0.279 351 C C 2.549 177.395 174.990 -0.241 0.000 1.335 351 C CA 0.380 59.248 59.018 -0.250 0.000 1.734 351 C CB -0.904 26.704 27.740 -0.221 0.000 2.027 351 C HN 0.510 nan 8.230 nan 0.000 0.496 352 R N 0.309 120.740 120.500 -0.116 0.000 2.397 352 R HA 0.124 4.464 4.340 0.000 0.000 0.241 352 R C -0.721 175.566 176.300 -0.021 0.000 0.914 352 R CA -0.050 56.012 56.100 -0.064 0.000 1.071 352 R CB 0.047 30.354 30.300 0.011 0.000 1.116 352 R HN 0.459 nan 8.270 nan 0.000 0.524 353 D N 0.408 120.808 120.400 -0.000 0.000 2.345 353 D HA 0.134 4.774 4.640 0.000 0.000 0.247 353 D C 0.706 177.107 176.300 0.167 0.000 1.108 353 D CA 0.028 54.105 54.000 0.127 0.000 0.894 353 D CB 1.610 42.563 40.800 0.254 0.000 1.203 353 D HN 0.059 nan 8.370 nan 0.000 0.430 354 A N 2.590 125.547 122.820 0.229 0.000 1.984 354 A HA -0.037 4.283 4.320 0.000 0.000 0.214 354 A C 0.233 178.080 177.584 0.437 0.000 1.173 354 A CA 0.715 52.914 52.037 0.270 0.000 0.673 354 A CB -0.028 19.090 19.000 0.198 0.000 0.830 354 A HN 0.583 nan 8.150 nan 0.000 0.453 355 Y N 0.147 120.612 120.300 0.275 0.000 2.287 355 Y HA 0.344 4.894 4.550 0.000 0.000 0.325 355 Y C -0.814 175.204 175.900 0.197 0.000 1.139 355 Y CA -0.598 57.628 58.100 0.211 0.000 1.167 355 Y CB 1.022 39.551 38.460 0.116 0.000 1.158 355 Y HN -0.052 nan 8.280 nan 0.000 0.434 356 T N 5.952 120.527 114.554 0.036 0.000 2.752 356 T HA 0.176 4.526 4.350 0.000 0.000 0.295 356 T C -0.256 174.449 174.700 0.008 0.000 0.923 356 T CA -0.090 62.070 62.100 0.101 0.000 1.112 356 T CB 0.456 69.426 68.868 0.170 0.000 0.884 356 T HN 0.589 nan 8.240 nan 0.000 0.525 357 Q N 1.936 121.832 119.800 0.161 0.000 2.235 357 Q HA 0.280 4.620 4.340 0.000 0.000 0.250 357 Q C 0.221 176.268 176.000 0.078 0.000 0.909 357 Q CA -0.585 55.323 55.803 0.176 0.000 0.910 357 Q CB 0.928 29.788 28.738 0.203 0.000 1.223 357 Q HN 0.539 nan 8.270 nan 0.000 0.432 358 T N 2.425 117.014 114.554 0.060 0.000 2.905 358 T HA -0.027 4.323 4.350 0.000 0.000 0.299 358 T C -0.306 174.366 174.700 -0.045 0.000 1.024 358 T CA 0.560 62.656 62.100 -0.007 0.000 1.151 358 T CB 0.024 68.891 68.868 -0.002 0.000 0.987 358 T HN 0.426 nan 8.240 nan 0.000 0.535 359 D N 3.097 123.429 120.400 -0.113 0.000 2.337 359 D HA 0.154 4.794 4.640 0.000 0.000 0.238 359 D C 0.971 177.125 176.300 -0.243 0.000 1.331 359 D CA -0.450 53.473 54.000 -0.128 0.000 0.967 359 D CB 0.446 41.205 40.800 -0.069 0.000 1.382 359 D HN 0.357 nan 8.370 nan 0.000 0.549 360 L N 1.487 122.527 121.223 -0.304 0.000 2.187 360 L HA -0.157 4.183 4.340 0.000 0.000 0.213 360 L C 2.469 179.156 176.870 -0.305 0.000 1.100 360 L CA 1.806 56.375 54.840 -0.452 0.000 0.765 360 L CB -0.481 41.361 42.059 -0.363 0.000 0.904 360 L HN 0.454 nan 8.230 nan 0.000 0.437 361 T N -2.907 111.539 114.554 -0.180 0.000 2.857 361 T HA -0.162 4.188 4.350 0.000 0.000 0.266 361 T C 1.796 176.429 174.700 -0.111 0.000 1.048 361 T CA 0.626 62.656 62.100 -0.116 0.000 1.139 361 T CB -0.198 68.625 68.868 -0.075 0.000 0.874 361 T HN 0.292 nan 8.240 nan 0.000 0.455 362 R N 0.882 121.308 120.500 -0.124 0.000 2.391 362 R HA 0.387 4.727 4.340 0.000 0.000 0.249 362 R C 1.635 177.864 176.300 -0.117 0.000 0.957 362 R CA 0.298 56.334 56.100 -0.107 0.000 1.093 362 R CB -0.037 30.219 30.300 -0.073 0.000 1.156 362 R HN 0.597 nan 8.270 nan 0.000 0.526 363 G N 1.168 109.863 108.800 -0.175 0.000 2.168 363 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 363 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 363 G C 0.126 174.915 174.900 -0.184 0.000 0.977 363 G CA -0.101 44.906 45.100 -0.155 0.000 0.659 363 G HN 0.258 nan 8.290 nan 0.000 0.533 364 L N 0.516 121.601 121.223 -0.230 0.000 2.342 364 L HA 0.450 4.790 4.340 0.000 0.000 0.285 364 L C 1.317 177.999 176.870 -0.313 0.000 1.095 364 L CA -0.715 54.047 54.840 -0.130 0.000 0.843 364 L CB 0.186 42.216 42.059 -0.049 0.000 1.201 364 L HN 0.051 nan 8.230 nan 0.000 0.445 365 F N 1.879 121.657 119.950 -0.288 0.000 2.569 365 F HA 0.182 4.709 4.527 0.000 0.000 0.295 365 F C 0.499 175.931 175.800 -0.613 0.000 1.115 365 F CA 0.187 57.865 58.000 -0.536 0.000 1.450 365 F CB 0.126 38.600 39.000 -0.876 0.000 1.107 365 F HN 0.199 nan 8.300 nan 0.000 0.563 366 F N -0.581 119.418 119.950 0.081 0.000 2.593 366 F HA 0.338 4.865 4.527 0.000 0.000 0.320 366 F C -0.082 175.676 175.800 -0.069 0.000 1.060 366 F CA -1.910 56.094 58.000 0.007 0.000 0.940 366 F CB 0.754 39.722 39.000 -0.054 0.000 1.268 366 F HN -0.343 nan 8.300 nan 0.000 0.475 367 D N 1.516 121.998 120.400 0.138 0.000 2.277 367 D HA 0.188 4.828 4.640 0.000 0.000 0.249 367 D C -0.766 175.372 176.300 -0.270 0.000 1.134 367 D CA -0.012 53.956 54.000 -0.053 0.000 0.863 367 D CB 1.776 42.613 40.800 0.061 0.000 1.143 367 D HN 0.352 nan 8.370 nan 0.000 0.458 368 Q N 2.248 121.748 119.800 -0.501 0.000 2.339 368 Q HA 0.156 4.496 4.340 0.000 0.000 0.268 368 Q C -1.389 174.032 176.000 -0.964 0.000 1.027 368 Q CA -0.703 54.688 55.803 -0.687 0.000 0.759 368 Q CB 1.174 29.476 28.738 -0.726 0.000 1.244 368 Q HN 0.182 nan 8.270 nan 0.000 0.464 369 D N 3.234 123.187 120.400 -0.744 0.000 2.295 369 D HA 0.094 4.734 4.640 0.000 0.000 0.248 369 D C -0.455 175.674 176.300 -0.286 0.000 1.154 369 D CA -0.235 53.514 54.000 -0.418 0.000 0.857 369 D CB 0.551 41.334 40.800 -0.027 0.000 1.117 369 D HN 0.716 nan 8.370 nan 0.000 0.468 370 W N 3.089 124.399 121.300 0.016 0.000 3.438 370 W HA 0.289 4.949 4.660 0.000 0.000 0.322 370 W C 1.535 178.090 176.519 0.060 0.000 1.261 370 W CA -0.173 57.196 57.345 0.040 0.000 1.788 370 W CB -0.232 29.247 29.460 0.032 0.000 1.065 370 W HN 0.644 nan 8.180 nan 0.000 0.715 371 A N 0.657 123.613 122.820 0.227 0.000 2.500 371 A HA -0.309 4.011 4.320 0.000 0.000 0.296 371 A C 1.330 179.013 177.584 0.166 0.000 1.469 371 A CA 1.303 53.445 52.037 0.174 0.000 0.793 371 A CB -1.734 17.348 19.000 0.136 0.000 1.042 371 A HN 0.711 nan 8.150 nan 0.000 0.409 372 S N -3.435 112.373 115.700 0.181 0.000 3.361 372 S HA -0.189 4.281 4.470 0.000 0.000 0.288 372 S C 0.338 175.008 174.600 0.116 0.000 1.269 372 S CA 0.998 59.279 58.200 0.135 0.000 0.976 372 S CB -2.014 61.245 63.200 0.100 0.000 1.162 372 S HN 1.021 nan 8.310 nan 0.000 0.643 373 L N 1.901 123.213 121.223 0.148 0.000 2.416 373 L HA 0.214 4.554 4.340 0.000 0.000 0.272 373 L C 1.227 178.110 176.870 0.021 0.000 1.161 373 L CA -0.046 54.850 54.840 0.093 0.000 0.845 373 L CB 0.297 42.432 42.059 0.127 0.000 1.119 373 L HN 0.258 nan 8.230 nan 0.000 0.464 374 R N 2.772 123.271 120.500 -0.001 0.000 2.698 374 R HA 0.054 4.394 4.340 0.000 0.000 0.266 374 R C -0.283 175.963 176.300 -0.090 0.000 1.026 374 R CA -0.067 56.019 56.100 -0.024 0.000 1.102 374 R CB 0.224 30.519 30.300 -0.008 0.000 0.978 374 R HN 0.459 nan 8.270 nan 0.000 0.436 375 K N 1.207 121.556 120.400 -0.085 0.000 2.270 375 K HA 0.197 4.517 4.320 0.000 0.000 0.276 375 K C -0.380 176.142 176.600 -0.130 0.000 1.023 375 K CA -0.489 55.714 56.287 -0.139 0.000 0.955 375 K CB 1.047 33.493 32.500 -0.089 0.000 0.975 375 K HN 0.181 nan 8.250 nan 0.000 0.471 376 V N 3.590 123.393 119.914 -0.186 0.000 2.567 376 V HA 0.162 4.283 4.120 0.000 0.000 0.289 376 V C 0.292 176.279 176.094 -0.178 0.000 1.049 376 V CA -0.680 61.519 62.300 -0.168 0.000 0.969 376 V CB 1.414 33.111 31.823 -0.209 0.000 0.995 376 V HN 0.704 nan 8.190 nan 0.000 0.471 377 M N 5.931 125.421 119.600 -0.183 0.000 2.108 377 M HA 0.338 4.819 4.480 0.000 0.000 0.347 377 M C -2.512 173.557 176.300 -0.386 0.000 1.326 377 M CA -1.965 53.169 55.300 -0.278 0.000 1.126 377 M CB 0.944 33.302 32.600 -0.404 0.000 1.606 377 M HN 0.333 nan 8.290 nan 0.000 0.462 378 P HA 0.214 nan 4.420 nan 0.000 0.274 378 P C -0.889 176.089 177.300 -0.536 0.000 1.237 378 P CA -0.408 62.336 63.100 -0.592 0.000 0.793 378 P CB 0.835 31.930 31.700 -1.008 0.000 0.977 379 V N 1.662 121.239 119.914 -0.562 0.000 2.443 379 V HA 0.537 4.657 4.120 0.000 0.000 0.293 379 V C -0.056 175.792 176.094 -0.409 0.000 1.021 379 V CA -0.835 61.162 62.300 -0.506 0.000 0.848 379 V CB 1.356 32.725 31.823 -0.756 0.000 0.998 379 V HN 0.607 nan 8.190 nan 0.000 0.424 380 A N 3.709 126.362 122.820 -0.279 0.000 2.302 380 A HA 0.759 5.079 4.320 0.000 0.000 0.295 380 A C 0.165 177.679 177.584 -0.118 0.000 1.235 380 A CA -0.039 51.895 52.037 -0.171 0.000 0.876 380 A CB 0.751 19.671 19.000 -0.134 0.000 1.133 380 A HN 0.762 nan 8.150 nan 0.000 0.533 381 S N 1.634 117.326 115.700 -0.012 0.000 2.570 381 S HA 0.917 5.387 4.470 0.000 0.000 0.286 381 S C -0.017 174.613 174.600 0.050 0.000 1.099 381 S CA 0.407 58.642 58.200 0.057 0.000 0.913 381 S CB 1.535 64.896 63.200 0.268 0.000 1.085 381 S HN 2.401 nan 8.310 nan 0.000 0.480 382 G N 1.206 110.032 108.800 0.043 0.000 2.340 382 G HA2 0.297 4.257 3.960 0.000 0.000 0.282 382 G HA3 0.297 4.257 3.960 0.000 0.000 0.282 382 G C -0.037 174.893 174.900 0.051 0.000 1.312 382 G CA -0.245 44.883 45.100 0.047 0.000 0.942 382 G HN 1.225 nan 8.290 nan 0.000 0.495 383 G N 0.749 109.587 108.800 0.062 0.000 2.852 383 G HA2 0.564 4.524 3.960 0.000 0.000 0.280 383 G HA3 0.564 4.524 3.960 0.000 0.000 0.280 383 G C 0.486 175.464 174.900 0.130 0.000 0.731 383 G CA 0.753 45.902 45.100 0.081 0.000 2.037 383 G HN 1.325 nan 8.290 nan 0.000 0.560 384 I N -0.672 119.983 120.570 0.141 0.000 2.957 384 I HA 0.961 5.132 4.170 0.000 0.000 0.310 384 I C -0.339 175.995 176.117 0.361 0.000 1.063 384 I CA -1.638 59.777 61.300 0.192 0.000 1.033 384 I CB 2.527 40.588 38.000 0.102 0.000 1.230 384 I HN 0.500 nan 8.210 nan 0.000 0.447 385 H N 1.055 120.285 119.070 0.267 0.000 2.967 385 H HA 0.643 5.199 4.556 0.000 0.000 0.318 385 H C 0.289 175.620 175.328 0.006 0.000 1.375 385 H CA -0.427 55.637 56.048 0.026 0.000 1.132 385 H CB 1.138 30.851 29.762 -0.082 0.000 1.848 385 H HN 0.680 nan 8.280 nan 0.000 0.524 386 A N 0.818 123.553 122.820 -0.142 0.000 1.971 386 A HA -0.206 4.114 4.320 0.000 0.000 0.222 386 A C 2.381 179.985 177.584 0.034 0.000 1.182 386 A CA 2.556 54.530 52.037 -0.105 0.000 0.649 386 A CB -1.795 17.160 19.000 -0.075 0.000 0.818 386 A HN 0.994 nan 8.150 nan 0.000 0.458 387 G N -1.210 107.676 108.800 0.144 0.000 2.469 387 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 387 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 387 G C 1.486 176.443 174.900 0.096 0.000 1.136 387 G CA 1.158 46.362 45.100 0.174 0.000 0.759 387 G HN 0.680 nan 8.290 nan 0.000 0.562 388 Q N -0.994 118.686 119.800 -0.199 0.000 2.425 388 Q HA 0.262 4.602 4.340 0.000 0.000 0.204 388 Q C 2.159 178.033 176.000 -0.211 0.000 0.933 388 Q CA -0.074 55.581 55.803 -0.248 0.000 0.939 388 Q CB -0.008 28.572 28.738 -0.264 0.000 1.044 388 Q HN 0.362 nan 8.270 nan 0.000 0.513 389 M N 1.009 120.622 119.600 0.023 0.000 2.405 389 M HA -0.334 4.146 4.480 0.000 0.000 0.256 389 M C 1.854 178.180 176.300 0.042 0.000 1.067 389 M CA 2.592 57.951 55.300 0.098 0.000 1.073 389 M CB -0.676 32.012 32.600 0.148 0.000 1.273 389 M HN 0.541 nan 8.290 nan 0.000 0.443 390 H N -2.203 116.876 119.070 0.016 0.000 2.390 390 H HA -0.183 4.373 4.556 0.000 0.000 0.298 390 H C 1.803 177.125 175.328 -0.010 0.000 1.106 390 H CA 1.820 57.873 56.048 0.008 0.000 1.297 390 H CB -0.790 28.968 29.762 -0.006 0.000 1.375 390 H HN 0.648 nan 8.280 nan 0.000 0.509 391 Q N 0.763 120.220 119.800 -0.572 0.000 2.016 391 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 391 Q C 2.591 178.430 176.000 -0.267 0.000 0.978 391 Q CA 1.530 57.095 55.803 -0.396 0.000 0.833 391 Q CB -0.056 28.413 28.738 -0.449 0.000 0.895 391 Q HN 0.468 nan 8.270 nan 0.000 0.427 392 L N 0.586 121.668 121.223 -0.235 0.000 1.970 392 L HA -0.240 4.100 4.340 0.000 0.000 0.212 392 L C 2.388 179.169 176.870 -0.147 0.000 1.071 392 L CA 0.862 55.578 54.840 -0.206 0.000 0.751 392 L CB -0.697 41.390 42.059 0.046 0.000 0.889 392 L HN 0.287 nan 8.230 nan 0.000 0.432 393 I N -0.438 120.127 120.570 -0.007 0.000 2.236 393 I HA -0.375 3.795 4.170 0.000 0.000 0.249 393 I C 2.609 178.723 176.117 -0.005 0.000 1.102 393 I CA 1.842 63.166 61.300 0.039 0.000 1.365 393 I CB -1.542 36.504 38.000 0.077 0.000 1.051 393 I HN 0.491 nan 8.210 nan 0.000 0.420 394 H N 0.819 119.812 119.070 -0.127 0.000 2.363 394 H HA -0.072 4.484 4.556 0.000 0.000 0.301 394 H C 2.163 177.356 175.328 -0.225 0.000 1.074 394 H CA 1.075 57.041 56.048 -0.137 0.000 1.354 394 H CB 0.278 29.966 29.762 -0.122 0.000 1.397 394 H HN 0.112 nan 8.280 nan 0.000 0.516 395 L N -0.126 120.891 121.223 -0.344 0.000 2.179 395 L HA -0.064 4.276 4.340 0.000 0.000 0.208 395 L C 2.022 178.515 176.870 -0.629 0.000 1.096 395 L CA 1.224 55.688 54.840 -0.626 0.000 0.779 395 L CB -1.034 40.406 42.059 -1.032 0.000 0.922 395 L HN 0.266 nan 8.230 nan 0.000 0.443 396 F N -1.443 118.383 119.950 -0.206 0.000 2.592 396 F HA 0.402 4.929 4.527 0.000 0.000 0.280 396 F C 1.660 177.416 175.800 -0.072 0.000 1.083 396 F CA 0.265 58.140 58.000 -0.210 0.000 1.365 396 F CB 0.127 39.019 39.000 -0.181 0.000 1.100 396 F HN 0.171 nan 8.300 nan 0.000 0.633 397 G N 1.205 110.070 108.800 0.110 0.000 2.508 397 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 397 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 397 G C -0.182 174.786 174.900 0.114 0.000 1.287 397 G CA 0.070 45.218 45.100 0.080 0.000 0.916 397 G HN 0.110 nan 8.290 nan 0.000 0.574 398 D N 0.809 121.264 120.400 0.093 0.000 2.162 398 D HA 0.078 4.718 4.640 0.000 0.000 0.203 398 D C 0.619 176.969 176.300 0.085 0.000 0.967 398 D CA 1.196 55.249 54.000 0.089 0.000 0.840 398 D CB -0.148 40.700 40.800 0.081 0.000 0.972 398 D HN 0.372 nan 8.370 nan 0.000 0.482 399 D N 1.102 121.554 120.400 0.085 0.000 2.508 399 D HA 0.212 4.852 4.640 0.000 0.000 0.224 399 D C -0.277 176.051 176.300 0.047 0.000 1.171 399 D CA 0.094 54.127 54.000 0.055 0.000 1.006 399 D CB 0.821 41.648 40.800 0.045 0.000 1.073 399 D HN -0.174 nan 8.370 nan 0.000 0.513 400 V N 1.063 120.991 119.914 0.023 0.000 3.108 400 V HA 0.232 4.352 4.120 0.000 0.000 0.287 400 V C -1.461 174.605 176.094 -0.048 0.000 1.436 400 V CA -0.747 61.540 62.300 -0.023 0.000 1.001 400 V CB 2.435 34.317 31.823 0.099 0.000 1.141 400 V HN 0.009 nan 8.190 nan 0.000 0.443 401 V N 7.063 126.901 119.914 -0.126 0.000 2.333 401 V HA 0.440 4.560 4.120 0.000 0.000 0.274 401 V C 0.156 176.199 176.094 -0.086 0.000 1.028 401 V CA -0.426 61.843 62.300 -0.052 0.000 0.851 401 V CB 1.255 33.058 31.823 -0.032 0.000 1.000 401 V HN 0.678 nan 8.190 nan 0.000 0.456 402 L N 4.905 126.080 121.223 -0.079 0.000 2.363 402 L HA 0.333 4.673 4.340 0.000 0.000 0.286 402 L C 0.356 176.974 176.870 -0.420 0.000 1.106 402 L CA -0.106 54.552 54.840 -0.303 0.000 0.859 402 L CB 0.522 42.418 42.059 -0.271 0.000 1.223 402 L HN 0.630 nan 8.230 nan 0.000 0.446 403 Q N 3.465 123.050 119.800 -0.358 0.000 2.441 403 Q HA 0.314 4.654 4.340 0.000 0.000 0.234 403 Q C -1.176 174.659 176.000 -0.275 0.000 1.078 403 Q CA -0.017 55.684 55.803 -0.171 0.000 0.907 403 Q CB 0.201 28.949 28.738 0.017 0.000 1.269 403 Q HN 0.268 nan 8.270 nan 0.000 0.502 404 F N 1.761 121.734 119.950 0.039 0.000 2.411 404 F HA 0.520 5.047 4.527 0.000 0.000 0.350 404 F C 1.209 176.994 175.800 -0.025 0.000 1.114 404 F CA -0.238 57.756 58.000 -0.010 0.000 1.135 404 F CB 1.416 40.392 39.000 -0.039 0.000 1.120 404 F HN 0.605 nan 8.300 nan 0.000 0.495 405 G N 1.622 110.494 108.800 0.119 0.000 2.756 405 G HA2 0.237 4.197 3.960 0.000 0.000 0.203 405 G HA3 0.237 4.197 3.960 0.000 0.000 0.203 405 G C 1.623 176.516 174.900 -0.011 0.000 2.015 405 G CA 0.255 45.386 45.100 0.051 0.000 0.835 405 G HN 0.792 nan 8.290 nan 0.000 0.648 406 G N 0.628 109.398 108.800 -0.050 0.000 2.469 406 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 406 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 406 G C 1.759 176.468 174.900 -0.318 0.000 1.136 406 G CA 1.624 46.665 45.100 -0.098 0.000 0.759 406 G HN 0.797 nan 8.290 nan 0.000 0.562 407 G N -0.069 108.399 108.800 -0.554 0.000 2.450 407 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 407 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 407 G C 1.774 176.337 174.900 -0.561 0.000 1.130 407 G CA 1.852 46.298 45.100 -1.090 0.000 0.760 407 G HN 0.448 nan 8.290 nan 0.000 0.557 408 T N 1.190 115.623 114.554 -0.202 0.000 2.904 408 T HA 0.095 4.445 4.350 0.000 0.000 0.243 408 T C 2.369 177.088 174.700 0.031 0.000 1.024 408 T CA 0.525 62.587 62.100 -0.064 0.000 1.158 408 T CB -0.022 68.833 68.868 -0.021 0.000 0.867 408 T HN 0.059 nan 8.240 nan 0.000 0.429 409 I N 2.051 122.635 120.570 0.023 0.000 2.226 409 I HA -0.039 4.131 4.170 0.000 0.000 0.245 409 I C 2.638 178.829 176.117 0.123 0.000 1.100 409 I CA 1.407 62.739 61.300 0.054 0.000 1.374 409 I CB -1.819 36.199 38.000 0.029 0.000 1.057 409 I HN 0.335 nan 8.210 nan 0.000 0.413 410 G N 0.151 109.050 108.800 0.166 0.000 3.124 410 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 410 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 410 G C 0.688 175.870 174.900 0.469 0.000 1.181 410 G CA -0.185 45.087 45.100 0.287 0.000 0.803 410 G HN 0.422 nan 8.290 nan 0.000 0.529 411 H N 1.123 120.404 119.070 0.352 0.000 2.964 411 H HA 0.056 4.612 4.556 0.000 0.000 0.328 411 H C -1.291 174.115 175.328 0.131 0.000 1.030 411 H CA -1.142 55.108 56.048 0.337 0.000 1.445 411 H CB 1.691 31.579 29.762 0.211 0.000 1.449 411 H HN -0.029 nan 8.280 nan 0.000 0.581 412 P HA -0.188 nan 4.420 nan 0.000 0.218 412 P C 0.352 177.602 177.300 -0.084 0.000 1.154 412 P CA 1.718 64.662 63.100 -0.260 0.000 0.872 412 P CB 0.176 31.630 31.700 -0.410 0.000 0.790 413 Q N -0.801 119.022 119.800 0.039 0.000 2.242 413 Q HA 0.399 4.739 4.340 0.000 0.000 0.246 413 Q C 0.586 176.699 176.000 0.188 0.000 0.883 413 Q CA -0.089 55.805 55.803 0.152 0.000 0.984 413 Q CB 0.040 28.892 28.738 0.190 0.000 1.096 413 Q HN 0.148 nan 8.270 nan 0.000 0.452 414 G N 0.180 109.085 108.800 0.175 0.000 2.756 414 G HA2 -0.264 3.696 3.960 0.000 0.000 0.678 414 G HA3 -0.264 3.696 3.960 0.000 0.000 0.678 414 G C 0.211 175.180 174.900 0.115 0.000 1.349 414 G CA -0.612 44.558 45.100 0.117 0.000 0.847 414 G HN 0.192 nan 8.290 nan 0.000 0.548 415 I N 0.048 120.647 120.570 0.048 0.000 2.179 415 I HA -0.116 4.054 4.170 0.000 0.000 0.242 415 I C 2.889 178.972 176.117 -0.056 0.000 1.088 415 I CA 2.399 63.703 61.300 0.005 0.000 1.357 415 I CB -0.445 37.543 38.000 -0.019 0.000 1.051 415 I HN 0.728 nan 8.210 nan 0.000 0.409 416 Q N 0.825 120.583 119.800 -0.070 0.000 2.112 416 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 416 Q C 2.317 178.235 176.000 -0.136 0.000 0.987 416 Q CA 2.126 57.863 55.803 -0.111 0.000 0.858 416 Q CB -0.164 28.507 28.738 -0.113 0.000 0.905 416 Q HN 0.589 nan 8.270 nan 0.000 0.420 417 A N 0.191 122.930 122.820 -0.135 0.000 1.877 417 A HA -0.100 4.220 4.320 0.000 0.000 0.216 417 A C 2.281 179.531 177.584 -0.558 0.000 1.186 417 A CA 1.560 53.439 52.037 -0.263 0.000 0.620 417 A CB -1.363 17.566 19.000 -0.120 0.000 0.822 417 A HN 0.597 nan 8.150 nan 0.000 0.443 418 G N -0.400 108.068 108.800 -0.553 0.000 2.440 418 G HA2 -0.052 3.909 3.960 0.000 0.000 0.218 418 G HA3 -0.052 3.909 3.960 0.000 0.000 0.218 418 G C 1.743 176.474 174.900 -0.282 0.000 1.154 418 G CA 1.684 46.516 45.100 -0.447 0.000 0.767 418 G HN 0.808 nan 8.290 nan 0.000 0.552 419 A N 0.436 123.137 122.820 -0.199 0.000 1.851 419 A HA -0.059 4.261 4.320 0.000 0.000 0.216 419 A C 2.547 180.039 177.584 -0.154 0.000 1.195 419 A CA 2.616 54.567 52.037 -0.144 0.000 0.622 419 A CB -1.182 17.749 19.000 -0.114 0.000 0.831 419 A HN 0.299 nan 8.150 nan 0.000 0.444 420 T N 0.500 114.955 114.554 -0.165 0.000 2.759 420 T HA -0.073 4.277 4.350 0.000 0.000 0.269 420 T C 2.143 176.744 174.700 -0.164 0.000 1.042 420 T CA 1.683 63.700 62.100 -0.139 0.000 1.140 420 T CB -0.542 68.249 68.868 -0.128 0.000 0.864 420 T HN 0.632 nan 8.240 nan 0.000 0.455 421 A N 2.467 125.151 122.820 -0.226 0.000 1.841 421 A HA -0.202 4.118 4.320 0.000 0.000 0.216 421 A C 2.153 179.620 177.584 -0.194 0.000 1.199 421 A CA 2.086 53.997 52.037 -0.210 0.000 0.621 421 A CB -1.087 17.784 19.000 -0.215 0.000 0.835 421 A HN 0.644 nan 8.150 nan 0.000 0.445 422 N N -1.004 117.544 118.700 -0.252 0.000 2.104 422 N HA -0.224 4.516 4.740 0.000 0.000 0.190 422 N C 1.975 177.402 175.510 -0.138 0.000 1.024 422 N CA 1.493 54.351 53.050 -0.320 0.000 0.853 422 N CB -0.179 37.984 38.487 -0.539 0.000 1.008 422 N HN 0.457 nan 8.380 nan 0.000 0.424 423 R N 1.339 121.783 120.500 -0.093 0.000 2.082 423 R HA -0.074 4.266 4.340 0.000 0.000 0.234 423 R C 1.923 178.216 176.300 -0.012 0.000 1.136 423 R CA 1.284 57.366 56.100 -0.030 0.000 0.935 423 R CB -0.875 29.404 30.300 -0.034 0.000 0.842 423 R HN 0.018 nan 8.270 nan 0.000 0.430 424 V N 1.045 120.935 119.914 -0.039 0.000 2.287 424 V HA -0.268 3.852 4.120 0.000 0.000 0.248 424 V C 2.401 178.490 176.094 -0.009 0.000 1.053 424 V CA 2.095 64.386 62.300 -0.016 0.000 1.027 424 V CB -1.134 30.607 31.823 -0.138 0.000 0.646 424 V HN 0.592 nan 8.190 nan 0.000 0.447 425 A N -0.579 122.209 122.820 -0.054 0.000 1.948 425 A HA -0.261 4.059 4.320 0.000 0.000 0.220 425 A C 2.273 179.879 177.584 0.036 0.000 1.177 425 A CA 2.435 54.458 52.037 -0.022 0.000 0.636 425 A CB -0.549 18.419 19.000 -0.053 0.000 0.815 425 A HN 0.526 nan 8.150 nan 0.000 0.449 426 L N -0.912 120.337 121.223 0.044 0.000 2.007 426 L HA -0.130 4.210 4.340 0.000 0.000 0.205 426 L C 2.632 179.551 176.870 0.081 0.000 1.073 426 L CA 1.580 56.470 54.840 0.082 0.000 0.744 426 L CB -0.454 41.663 42.059 0.096 0.000 0.898 426 L HN 0.368 nan 8.230 nan 0.000 0.435 427 E N 0.378 120.624 120.200 0.076 0.000 2.048 427 E HA -0.328 4.022 4.350 0.000 0.000 0.202 427 E C 2.091 178.752 176.600 0.100 0.000 1.021 427 E CA 1.658 58.111 56.400 0.088 0.000 0.825 427 E CB -0.542 29.219 29.700 0.102 0.000 0.756 427 E HN 0.668 nan 8.360 nan 0.000 0.454 428 A N 1.218 124.110 122.820 0.120 0.000 1.865 428 A HA -0.224 4.096 4.320 0.000 0.000 0.217 428 A C 2.242 179.884 177.584 0.098 0.000 1.191 428 A CA 2.268 54.383 52.037 0.130 0.000 0.623 428 A CB -0.584 18.509 19.000 0.155 0.000 0.826 428 A HN 0.225 nan 8.150 nan 0.000 0.444 429 M N -0.203 119.450 119.600 0.090 0.000 2.144 429 M HA -0.121 4.359 4.480 0.000 0.000 0.260 429 M C 1.870 178.220 176.300 0.084 0.000 1.067 429 M CA 1.693 57.046 55.300 0.089 0.000 1.095 429 M CB -0.555 32.107 32.600 0.103 0.000 1.365 429 M HN 0.156 nan 8.290 nan 0.000 0.406 430 V N -0.499 119.465 119.914 0.082 0.000 2.283 430 V HA -0.228 3.892 4.120 0.000 0.000 0.243 430 V C 2.270 178.403 176.094 0.066 0.000 1.039 430 V CA 1.609 63.954 62.300 0.074 0.000 1.016 430 V CB -0.941 30.927 31.823 0.074 0.000 0.650 430 V HN 0.531 nan 8.190 nan 0.000 0.449 431 L N 0.924 122.187 121.223 0.067 0.000 1.990 431 L HA -0.212 4.128 4.340 0.000 0.000 0.213 431 L C 2.499 179.401 176.870 0.052 0.000 1.072 431 L CA 2.631 57.505 54.840 0.057 0.000 0.755 431 L CB -0.988 41.107 42.059 0.061 0.000 0.889 431 L HN 0.254 nan 8.230 nan 0.000 0.432 432 A N -0.522 122.333 122.820 0.058 0.000 1.865 432 A HA -0.300 4.020 4.320 0.000 0.000 0.217 432 A C 2.553 180.166 177.584 0.048 0.000 1.191 432 A CA 2.116 54.184 52.037 0.051 0.000 0.623 432 A CB -0.818 18.215 19.000 0.055 0.000 0.826 432 A HN 0.545 nan 8.150 nan 0.000 0.444 433 R N 0.060 120.594 120.500 0.056 0.000 2.105 433 R HA -0.168 4.172 4.340 0.000 0.000 0.239 433 R C 1.858 178.186 176.300 0.046 0.000 1.135 433 R CA 1.906 58.039 56.100 0.056 0.000 0.967 433 R CB -0.547 29.792 30.300 0.064 0.000 0.861 433 R HN 0.761 nan 8.270 nan 0.000 0.442 434 N N 0.095 118.822 118.700 0.044 0.000 2.188 434 N HA -0.142 4.598 4.740 0.000 0.000 0.184 434 N C 1.232 176.760 175.510 0.030 0.000 1.018 434 N CA 1.091 54.163 53.050 0.036 0.000 0.858 434 N CB -0.013 38.496 38.487 0.037 0.000 0.989 434 N HN 0.415 nan 8.380 nan 0.000 0.426 435 E N -0.213 120.006 120.200 0.031 0.000 2.338 435 E HA -0.055 4.295 4.350 0.000 0.000 0.197 435 E C 1.233 177.847 176.600 0.024 0.000 1.007 435 E CA 0.558 56.973 56.400 0.025 0.000 0.849 435 E CB 0.089 29.804 29.700 0.024 0.000 0.774 435 E HN 0.518 nan 8.360 nan 0.000 0.506 436 G N 1.433 110.250 108.800 0.028 0.000 2.238 436 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 436 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 436 G C 0.180 175.098 174.900 0.030 0.000 0.996 436 G CA -0.252 44.865 45.100 0.027 0.000 0.632 436 G HN 0.129 nan 8.290 nan 0.000 0.503 437 R N 1.076 121.594 120.500 0.030 0.000 2.566 437 R HA 0.191 4.531 4.340 0.000 0.000 0.273 437 R C -0.176 176.145 176.300 0.034 0.000 0.981 437 R CA 0.277 56.394 56.100 0.028 0.000 1.091 437 R CB 0.277 30.593 30.300 0.027 0.000 0.924 437 R HN 0.192 nan 8.270 nan 0.000 0.411 438 D N 3.938 124.354 120.400 0.027 0.000 2.380 438 D HA -0.034 4.606 4.640 0.000 0.000 0.270 438 D C 1.121 177.440 176.300 0.033 0.000 1.363 438 D CA 0.109 54.127 54.000 0.030 0.000 1.057 438 D CB 0.112 40.920 40.800 0.013 0.000 1.096 438 D HN 0.426 nan 8.370 nan 0.000 0.524 439 I N 2.967 123.574 120.570 0.062 0.000 2.121 439 I HA -0.421 3.749 4.170 0.000 0.000 0.243 439 I C 2.331 178.504 176.117 0.093 0.000 1.047 439 I CA 1.047 62.400 61.300 0.089 0.000 1.308 439 I CB -0.411 37.667 38.000 0.131 0.000 1.015 439 I HN 0.413 nan 8.210 nan 0.000 0.410 440 L N 0.370 121.613 121.223 0.032 0.000 1.921 440 L HA -0.259 4.081 4.340 0.000 0.000 0.219 440 L C 2.499 179.393 176.870 0.041 0.000 1.081 440 L CA 1.931 56.782 54.840 0.019 0.000 0.771 440 L CB -0.912 41.052 42.059 -0.158 0.000 0.888 440 L HN 0.282 nan 8.230 nan 0.000 0.433 441 N N 0.010 118.702 118.700 -0.013 0.000 2.069 441 N HA -0.187 4.554 4.740 0.000 0.000 0.191 441 N C 1.677 177.159 175.510 -0.046 0.000 1.031 441 N CA 1.427 54.462 53.050 -0.024 0.000 0.852 441 N CB -0.302 38.173 38.487 -0.021 0.000 1.018 441 N HN 0.396 nan 8.380 nan 0.000 0.423 442 E N -0.148 120.028 120.200 -0.039 0.000 2.427 442 E HA 0.044 4.394 4.350 0.000 0.000 0.196 442 E C 1.904 178.442 176.600 -0.104 0.000 1.028 442 E CA 0.287 56.656 56.400 -0.051 0.000 0.864 442 E CB -0.156 29.532 29.700 -0.020 0.000 0.813 442 E HN 0.405 nan 8.360 nan 0.000 0.514 443 G N 2.961 111.662 108.800 -0.165 0.000 2.681 443 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 443 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 443 G C -0.835 173.806 174.900 -0.431 0.000 1.210 443 G CA 0.993 45.869 45.100 -0.373 0.000 0.783 443 G HN 0.250 nan 8.290 nan 0.000 0.609 444 P HA -0.099 nan 4.420 nan 0.000 0.216 444 P C 1.626 178.848 177.300 -0.130 0.000 1.154 444 P CA 1.753 64.700 63.100 -0.255 0.000 0.865 444 P CB -0.017 31.581 31.700 -0.169 0.000 0.789 445 E N -0.730 119.409 120.200 -0.102 0.000 2.031 445 E HA -0.135 4.215 4.350 0.000 0.000 0.193 445 E C 2.014 178.595 176.600 -0.031 0.000 0.994 445 E CA 0.992 57.362 56.400 -0.050 0.000 0.800 445 E CB -1.120 28.560 29.700 -0.034 0.000 0.752 445 E HN 0.236 nan 8.360 nan 0.000 0.447 446 I N 0.474 121.022 120.570 -0.036 0.000 2.194 446 I HA -0.311 3.859 4.170 0.000 0.000 0.246 446 I C 2.170 178.290 176.117 0.005 0.000 1.093 446 I CA 1.097 62.397 61.300 0.001 0.000 1.355 446 I CB -0.374 37.629 38.000 0.005 0.000 1.046 446 I HN 0.096 nan 8.210 nan 0.000 0.413 447 L N 0.160 121.363 121.223 -0.033 0.000 2.056 447 L HA -0.194 4.146 4.340 0.000 0.000 0.207 447 L C 2.790 179.635 176.870 -0.042 0.000 1.078 447 L CA 1.280 56.100 54.840 -0.032 0.000 0.749 447 L CB -0.603 41.436 42.059 -0.034 0.000 0.901 447 L HN 0.242 nan 8.230 nan 0.000 0.433 448 R N 0.377 120.857 120.500 -0.034 0.000 2.081 448 R HA -0.174 4.166 4.340 0.000 0.000 0.235 448 R C 1.832 178.125 176.300 -0.012 0.000 1.131 448 R CA 1.842 57.925 56.100 -0.028 0.000 0.960 448 R CB -0.126 30.162 30.300 -0.019 0.000 0.856 448 R HN 0.304 nan 8.270 nan 0.000 0.436 449 D N 0.474 120.889 120.400 0.025 0.000 2.117 449 D HA -0.152 4.488 4.640 0.000 0.000 0.197 449 D C 1.733 178.121 176.300 0.145 0.000 0.987 449 D CA 1.624 55.682 54.000 0.096 0.000 0.829 449 D CB -0.308 40.559 40.800 0.112 0.000 0.961 449 D HN 0.431 nan 8.370 nan 0.000 0.460 450 A N 1.090 123.937 122.820 0.045 0.000 1.872 450 A HA 0.068 4.388 4.320 0.000 0.000 0.214 450 A C 2.329 179.505 177.584 -0.679 0.000 1.187 450 A CA 1.965 53.892 52.037 -0.184 0.000 0.614 450 A CB -0.797 18.137 19.000 -0.109 0.000 0.826 450 A HN 0.218 nan 8.150 nan 0.000 0.442 451 A N -0.196 122.419 122.820 -0.341 0.000 1.978 451 A HA -0.212 4.108 4.320 0.000 0.000 0.220 451 A C 2.189 179.620 177.584 -0.254 0.000 1.170 451 A CA 1.855 53.715 52.037 -0.295 0.000 0.636 451 A CB -0.557 18.358 19.000 -0.141 0.000 0.810 451 A HN 0.575 nan 8.150 nan 0.000 0.448 452 R N -0.448 119.961 120.500 -0.152 0.000 2.096 452 R HA -0.192 4.148 4.340 0.000 0.000 0.240 452 R C 2.006 178.329 176.300 0.038 0.000 1.139 452 R CA 2.286 58.378 56.100 -0.013 0.000 0.952 452 R CB -0.356 30.001 30.300 0.095 0.000 0.854 452 R HN 0.921 nan 8.270 nan 0.000 0.436 453 W N -1.999 119.303 121.300 0.003 0.000 3.107 453 W HA 0.256 4.916 4.660 0.000 0.000 0.293 453 W C -0.061 176.460 176.519 0.003 0.000 1.239 453 W CA -0.683 56.663 57.345 0.002 0.000 1.653 453 W CB -0.763 28.698 29.460 0.001 0.000 1.068 453 W HN 0.017 nan 8.180 nan 0.000 0.615 454 C N 4.119 123.044 119.300 -0.627 0.000 2.170 454 C HA 0.574 5.034 4.460 0.000 0.000 0.339 454 C C 2.207 177.039 174.990 -0.262 0.000 1.056 454 C CA 0.390 59.073 59.018 -0.557 0.000 1.535 454 C CB -0.904 26.254 27.740 -0.970 0.000 1.785 454 C HN 0.486 nan 8.230 nan 0.000 0.440 455 G N 5.953 114.685 108.800 -0.112 0.000 2.599 455 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 455 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 455 G C -0.589 174.292 174.900 -0.031 0.000 1.193 455 G CA 1.466 46.535 45.100 -0.052 0.000 0.778 455 G HN 0.577 nan 8.290 nan 0.000 0.589 456 P HA -0.087 nan 4.420 nan 0.000 0.216 456 P C 2.021 179.352 177.300 0.052 0.000 1.150 456 P CA 0.744 63.864 63.100 0.034 0.000 0.843 456 P CB -0.114 31.516 31.700 -0.117 0.000 0.787 457 L N -0.179 120.993 121.223 -0.085 0.000 2.056 457 L HA -0.098 4.242 4.340 0.000 0.000 0.207 457 L C 2.476 179.329 176.870 -0.028 0.000 1.078 457 L CA 1.768 56.558 54.840 -0.083 0.000 0.749 457 L CB -1.115 40.818 42.059 -0.209 0.000 0.901 457 L HN -0.213 nan 8.230 nan 0.000 0.433 458 R N -0.205 120.257 120.500 -0.064 0.000 2.097 458 R HA -0.230 4.110 4.340 0.000 0.000 0.236 458 R C 2.090 178.378 176.300 -0.020 0.000 1.135 458 R CA 1.960 58.031 56.100 -0.049 0.000 0.934 458 R CB -0.611 29.654 30.300 -0.058 0.000 0.846 458 R HN 0.493 nan 8.270 nan 0.000 0.431 459 A N 0.518 123.340 122.820 0.003 0.000 1.972 459 A HA -0.088 4.232 4.320 0.000 0.000 0.219 459 A C 2.349 179.903 177.584 -0.051 0.000 1.169 459 A CA 1.711 53.717 52.037 -0.051 0.000 0.635 459 A CB -0.642 18.314 19.000 -0.073 0.000 0.810 459 A HN 0.613 nan 8.150 nan 0.000 0.446 460 A N -0.325 122.594 122.820 0.165 0.000 1.898 460 A HA 0.004 4.324 4.320 0.000 0.000 0.216 460 A C 2.151 179.850 177.584 0.192 0.000 1.181 460 A CA 1.424 53.641 52.037 0.299 0.000 0.620 460 A CB -0.518 18.690 19.000 0.348 0.000 0.819 460 A HN 0.463 nan 8.150 nan 0.000 0.442 461 L N -0.514 120.770 121.223 0.101 0.000 2.109 461 L HA -0.147 4.193 4.340 0.000 0.000 0.207 461 L C 1.940 178.808 176.870 -0.004 0.000 1.086 461 L CA 1.170 56.057 54.840 0.079 0.000 0.760 461 L CB -0.571 41.515 42.059 0.046 0.000 0.910 461 L HN 0.305 nan 8.230 nan 0.000 0.437 462 D N -0.491 119.870 120.400 -0.066 0.000 2.144 462 D HA -0.153 4.487 4.640 0.000 0.000 0.199 462 D C 2.175 178.350 176.300 -0.208 0.000 0.984 462 D CA 1.995 55.924 54.000 -0.118 0.000 0.834 462 D CB -0.187 40.537 40.800 -0.127 0.000 0.955 462 D HN 0.430 nan 8.370 nan 0.000 0.465 463 T N -2.664 111.683 114.554 -0.345 0.000 2.781 463 T HA -0.085 4.265 4.350 0.000 0.000 0.252 463 T C 1.011 175.329 174.700 -0.637 0.000 1.039 463 T CA 0.368 62.071 62.100 -0.662 0.000 1.147 463 T CB -0.182 67.943 68.868 -1.237 0.000 0.865 463 T HN 0.115 nan 8.240 nan 0.000 0.423 464 W N 3.103 124.312 121.300 -0.152 0.000 2.101 464 W HA 0.664 5.324 4.660 0.000 0.000 0.301 464 W C 0.812 177.184 176.519 -0.246 0.000 0.846 464 W CA -1.678 55.470 57.345 -0.329 0.000 1.823 464 W CB -0.166 28.973 29.460 -0.535 0.000 2.007 464 W HN 0.435 nan 8.180 nan 0.000 0.373 465 G N 1.229 110.053 108.800 0.039 0.000 2.803 465 G HA2 -0.010 3.950 3.960 0.000 0.000 0.177 465 G HA3 -0.010 3.950 3.960 0.000 0.000 0.177 465 G C 0.111 175.149 174.900 0.230 0.000 1.629 465 G CA -0.336 44.839 45.100 0.124 0.000 1.077 465 G HN 0.074 nan 8.290 nan 0.000 0.556 466 D N -0.128 120.369 120.400 0.162 0.000 2.362 466 D HA 0.411 5.051 4.640 0.000 0.000 0.242 466 D C 0.013 176.410 176.300 0.160 0.000 1.132 466 D CA 0.725 54.828 54.000 0.172 0.000 0.907 466 D CB 2.082 42.946 40.800 0.107 0.000 1.195 466 D HN 0.234 nan 8.370 nan 0.000 0.429 467 I N 0.000 120.670 120.570 0.167 0.000 2.984 467 I HA 0.000 4.170 4.170 0.000 0.000 0.288 467 I CA 0.000 61.383 61.300 0.139 0.000 1.566 467 I CB 0.000 38.116 38.000 0.193 0.000 1.214 467 I HN 0.000 nan 8.210 nan 0.000 0.494