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 3oix_1_D DATA FIRST_RESID 2 DATA SEQUENCE VSTHTTIGSF DFDNCLMNAA GVYCMTREEL AAIDHSEAGS FVTXTGTLEE DATA SEQUENCE RAGNPQPRYA DTKLGSINSM GLPNLGINYY LDYVTELQKQ PDSKNHFLSL DATA SEQUENCE VGMSPEETHT ILXMVEASKY QGLVELNLSC PNVPGXPQIA YDFETTDQIL DATA SEQUENCE SEVFTYFTKP LGIKLPPYFD IVHFDQAAAI FNXYPLTFVN CINSIGNGLV DATA SEQUENCE IEDETVVIXP KNGFGGIGGD YVKPTALANV HAFYKRLNPS IQIIGTGGVX DATA SEQUENCE TGRDAFEHIL CGASMVQIGT ALHQEGPQIF KRITKELXAI MTEKGYETLE DATA SEQUENCE DFRGKLNAM 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.137 176.094 0.072 0.000 1.182 2 V CA 0.000 62.340 62.300 0.066 0.000 1.235 2 V CB 0.000 31.862 31.823 0.065 0.000 1.184 3 S N 2.474 118.228 115.700 0.090 0.000 2.521 3 S HA 0.677 5.147 4.470 -0.000 0.000 0.295 3 S C 0.585 175.288 174.600 0.171 0.000 1.098 3 S CA 0.289 58.544 58.200 0.092 0.000 0.999 3 S CB 1.955 65.142 63.200 -0.021 0.000 1.034 3 S HN 1.120 nan 8.310 nan 0.000 0.483 4 T N 0.920 115.607 114.554 0.221 0.000 3.186 4 T HA 0.324 4.674 4.350 -0.000 0.000 0.257 4 T C 0.550 175.393 174.700 0.240 0.000 1.029 4 T CA -0.233 61.998 62.100 0.218 0.000 0.916 4 T CB -0.635 68.344 68.868 0.185 0.000 1.041 4 T HN 0.735 nan 8.240 nan 0.000 0.562 5 H N 1.178 120.298 119.070 0.084 0.000 2.913 5 H HA 0.383 4.939 4.556 -0.000 0.000 0.365 5 H C 0.236 175.618 175.328 0.089 0.000 1.155 5 H CA 0.526 56.625 56.048 0.085 0.000 1.417 5 H CB 0.833 30.633 29.762 0.064 0.000 1.386 5 H HN 0.267 nan 8.280 nan 0.000 0.614 6 T N 0.120 114.801 114.554 0.211 0.000 2.718 6 T HA 0.290 4.640 4.350 -0.000 0.000 0.306 6 T C -1.288 173.572 174.700 0.265 0.000 1.485 6 T CA -0.566 61.642 62.100 0.180 0.000 0.997 6 T CB 1.525 70.461 68.868 0.112 0.000 1.504 6 T HN 0.807 nan 8.240 nan 0.000 0.497 7 T N 0.539 115.236 114.554 0.239 0.000 2.903 7 T HA 0.794 5.144 4.350 -0.000 0.000 0.299 7 T C -1.372 173.520 174.700 0.321 0.000 1.093 7 T CA -0.825 61.449 62.100 0.290 0.000 1.002 7 T CB 1.344 70.296 68.868 0.141 0.000 1.127 7 T HN 0.484 nan 8.240 nan 0.000 0.488 8 I N 2.128 122.975 120.570 0.462 0.000 2.478 8 I HA 0.580 4.750 4.170 -0.000 0.000 0.287 8 I C 1.342 177.682 176.117 0.372 0.000 1.042 8 I CA 0.239 61.758 61.300 0.364 0.000 1.067 8 I CB 0.694 38.910 38.000 0.360 0.000 1.233 8 I HN 1.264 nan 8.210 nan 0.000 0.431 9 G N 5.704 114.672 108.800 0.281 0.000 2.611 9 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 9 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 9 G C 0.610 175.572 174.900 0.104 0.000 1.233 9 G CA 0.726 45.965 45.100 0.232 0.000 0.993 9 G HN 0.868 nan 8.290 nan 0.000 0.553 10 S N -0.091 115.577 115.700 -0.054 0.000 2.614 10 S HA 0.586 5.056 4.470 -0.000 0.000 0.230 10 S C 0.230 174.531 174.600 -0.498 0.000 0.952 10 S CA -0.026 57.994 58.200 -0.299 0.000 0.949 10 S CB -0.097 62.853 63.200 -0.416 0.000 0.786 10 S HN 0.550 nan 8.310 nan 0.000 0.478 11 F N 1.937 121.799 119.950 -0.147 0.000 2.443 11 F HA 0.521 5.048 4.527 -0.000 0.000 0.335 11 F C 0.571 176.084 175.800 -0.478 0.000 1.104 11 F CA -1.093 56.697 58.000 -0.351 0.000 1.013 11 F CB 1.015 39.749 39.000 -0.443 0.000 1.136 11 F HN 0.064 nan 8.300 nan 0.000 0.470 12 D N 2.064 122.199 120.400 -0.443 0.000 2.217 12 D HA 0.471 5.111 4.640 -0.000 0.000 0.248 12 D C -1.098 174.703 176.300 -0.832 0.000 1.008 12 D CA -0.064 53.690 54.000 -0.410 0.000 0.914 12 D CB 2.039 42.718 40.800 -0.201 0.000 1.182 12 D HN 0.204 nan 8.370 nan 0.000 0.451 13 F N 0.179 120.074 119.950 -0.092 0.000 2.569 13 F HA 0.155 4.682 4.527 -0.000 0.000 0.312 13 F C 1.068 176.661 175.800 -0.345 0.000 1.109 13 F CA -0.853 57.045 58.000 -0.170 0.000 0.919 13 F CB 1.636 40.572 39.000 -0.108 0.000 1.211 13 F HN 0.059 nan 8.300 nan 0.000 0.446 14 D N 0.380 120.614 120.400 -0.277 0.000 2.264 14 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 14 D C 0.268 176.347 176.300 -0.369 0.000 0.966 14 D CA 1.373 54.970 54.000 -0.670 0.000 0.864 14 D CB 0.128 40.745 40.800 -0.305 0.000 0.933 14 D HN 0.324 nan 8.370 nan 0.000 0.499 15 N N -1.093 117.542 118.700 -0.108 0.000 2.610 15 N HA 0.109 4.849 4.740 -0.000 0.000 0.264 15 N C -0.623 174.881 175.510 -0.009 0.000 1.348 15 N CA -0.756 52.287 53.050 -0.012 0.000 0.819 15 N CB 1.536 40.014 38.487 -0.015 0.000 1.521 15 N HN -0.043 nan 8.380 nan 0.000 0.497 16 C N 0.635 119.939 119.300 0.008 0.000 2.760 16 C HA 0.639 5.099 4.460 -0.000 0.000 0.293 16 C C -0.330 174.629 174.990 -0.052 0.000 1.383 16 C CA -0.734 58.261 59.018 -0.039 0.000 1.771 16 C CB -1.962 25.785 27.740 0.011 0.000 2.353 16 C HN 0.360 nan 8.230 nan 0.000 0.578 17 L N 2.100 123.301 121.223 -0.036 0.000 2.362 17 L HA 0.882 5.222 4.340 -0.000 0.000 0.271 17 L C -0.198 176.617 176.870 -0.091 0.000 1.002 17 L CA -0.639 54.219 54.840 0.030 0.000 0.818 17 L CB 1.892 44.084 42.059 0.221 0.000 1.298 17 L HN 0.503 nan 8.230 nan 0.000 0.420 18 M N 0.505 120.112 119.600 0.012 0.000 3.084 18 M HA 0.453 4.933 4.480 -0.000 0.000 0.273 18 M C -1.488 174.948 176.300 0.227 0.000 1.242 18 M CA -1.029 54.203 55.300 -0.113 0.000 0.819 18 M CB 1.715 34.192 32.600 -0.205 0.000 1.625 18 M HN 0.492 nan 8.290 nan 0.000 0.493 19 N N 1.113 119.955 118.700 0.236 0.000 2.444 19 N HA 0.496 5.236 4.740 -0.000 0.000 0.255 19 N C -0.904 174.663 175.510 0.095 0.000 1.255 19 N CA -0.108 53.106 53.050 0.274 0.000 0.933 19 N CB 1.065 39.722 38.487 0.284 0.000 1.143 19 N HN 0.860 nan 8.380 nan 0.000 0.453 20 A N 0.538 123.405 122.820 0.078 0.000 2.310 20 A HA 0.596 4.916 4.320 -0.000 0.000 0.299 20 A C 0.487 178.094 177.584 0.038 0.000 1.147 20 A CA -0.509 51.540 52.037 0.020 0.000 0.818 20 A CB -0.008 19.005 19.000 0.022 0.000 1.096 20 A HN 0.997 nan 8.150 nan 0.000 0.495 21 A N 0.989 123.813 122.820 0.007 0.000 2.587 21 A HA 0.429 4.749 4.320 -0.000 0.000 0.235 21 A C 1.651 179.244 177.584 0.016 0.000 1.044 21 A CA 1.154 53.196 52.037 0.008 0.000 0.754 21 A CB -0.710 18.287 19.000 -0.006 0.000 0.968 21 A HN 2.772 nan 8.150 nan 0.000 0.509 22 G N 0.642 109.444 108.800 0.004 0.000 2.234 22 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.235 22 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.235 22 G C 0.175 175.106 174.900 0.052 0.000 0.997 22 G CA 0.140 45.247 45.100 0.012 0.000 0.623 22 G HN 1.612 nan 8.290 nan 0.000 0.514 23 V N 0.405 120.373 119.914 0.090 0.000 2.417 23 V HA 0.611 4.731 4.120 -0.000 0.000 0.291 23 V C 0.592 176.804 176.094 0.196 0.000 1.024 23 V CA -0.004 62.389 62.300 0.154 0.000 0.861 23 V CB 1.055 32.989 31.823 0.185 0.000 0.985 23 V HN 0.736 nan 8.190 nan 0.000 0.436 24 Y N 3.996 124.299 120.300 0.005 0.000 3.168 24 Y HA -0.306 4.244 4.550 0.000 0.000 0.207 24 Y C 0.953 176.841 175.900 -0.020 0.000 1.280 24 Y CA 1.000 59.092 58.100 -0.014 0.000 1.235 24 Y CB -0.688 37.783 38.460 0.019 0.000 1.370 24 Y HN 0.909 nan 8.280 nan 0.000 0.537 25 C N -2.450 116.844 119.300 -0.010 0.000 3.823 25 C HA 0.303 4.763 4.460 -0.000 0.000 0.312 25 C C 1.617 176.600 174.990 -0.013 0.000 2.628 25 C CA -0.137 58.859 59.018 -0.037 0.000 1.581 25 C CB -1.044 26.679 27.740 -0.030 0.000 3.295 25 C HN 0.597 nan 8.230 nan 0.000 0.382 26 M N 3.832 123.411 119.600 -0.035 0.000 2.117 26 M HA 0.076 4.556 4.480 -0.000 0.000 0.262 26 M C 1.089 177.474 176.300 0.142 0.000 1.065 26 M CA 2.616 57.938 55.300 0.037 0.000 1.114 26 M CB -0.301 32.263 32.600 -0.061 0.000 1.361 26 M HN 0.729 nan 8.290 nan 0.000 0.408 27 T N -3.397 111.179 114.554 0.037 0.000 2.916 27 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 27 T C 0.765 175.437 174.700 -0.048 0.000 1.064 27 T CA -0.876 61.255 62.100 0.052 0.000 1.011 27 T CB 1.428 70.264 68.868 -0.053 0.000 1.152 27 T HN 0.279 nan 8.240 nan 0.000 0.510 28 R N 0.186 120.583 120.500 -0.171 0.000 2.139 28 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 28 R C 1.962 178.075 176.300 -0.311 0.000 1.145 28 R CA 1.855 57.580 56.100 -0.626 0.000 0.976 28 R CB -0.298 29.499 30.300 -0.839 0.000 0.866 28 R HN 0.691 nan 8.270 nan 0.000 0.449 29 E N 0.437 120.545 120.200 -0.153 0.000 2.047 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 29 E C 1.773 178.368 176.600 -0.008 0.000 0.987 29 E CA 1.195 57.560 56.400 -0.058 0.000 0.799 29 E CB -0.024 29.644 29.700 -0.053 0.000 0.752 29 E HN 0.373 nan 8.360 nan 0.000 0.449 30 E N 0.345 120.504 120.200 -0.069 0.000 2.077 30 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 30 E C 2.141 178.802 176.600 0.101 0.000 0.989 30 E CA 0.752 57.134 56.400 -0.030 0.000 0.800 30 E CB -0.166 29.344 29.700 -0.317 0.000 0.746 30 E HN 0.193 nan 8.360 nan 0.000 0.452 31 L N 0.678 121.844 121.223 -0.095 0.000 2.042 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 31 L C 2.633 179.493 176.870 -0.016 0.000 1.076 31 L CA 1.153 55.790 54.840 -0.338 0.000 0.749 31 L CB -0.571 41.100 42.059 -0.646 0.000 0.893 31 L HN 0.164 nan 8.230 nan 0.000 0.432 32 A N -0.035 122.874 122.820 0.149 0.000 1.933 32 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 32 A C 2.538 180.364 177.584 0.404 0.000 1.175 32 A CA 1.706 53.945 52.037 0.336 0.000 0.628 32 A CB -0.679 18.520 19.000 0.332 0.000 0.814 32 A HN 0.418 nan 8.150 nan 0.000 0.444 33 A N -0.011 122.994 122.820 0.307 0.000 1.933 33 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 33 A C 1.981 179.720 177.584 0.257 0.000 1.175 33 A CA 1.627 53.844 52.037 0.300 0.000 0.628 33 A CB -0.471 18.732 19.000 0.338 0.000 0.814 33 A HN 0.419 nan 8.150 nan 0.000 0.444 34 I N 0.234 120.954 120.570 0.251 0.000 2.202 34 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 34 I C 1.952 178.179 176.117 0.183 0.000 1.091 34 I CA 1.671 63.092 61.300 0.202 0.000 1.368 34 I CB -1.551 36.602 38.000 0.255 0.000 1.058 34 I HN 0.250 nan 8.210 nan 0.000 0.410 35 D N -0.044 120.525 120.400 0.281 0.000 2.221 35 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 35 D C 1.985 178.243 176.300 -0.069 0.000 0.982 35 D CA 1.142 55.235 54.000 0.155 0.000 0.857 35 D CB -0.031 40.876 40.800 0.179 0.000 0.934 35 D HN 0.406 nan 8.370 nan 0.000 0.475 36 H N -1.051 118.104 119.070 0.142 0.000 2.586 36 H HA 0.194 4.750 4.556 0.000 0.000 0.273 36 H C 1.004 176.381 175.328 0.081 0.000 0.997 36 H CA 0.093 56.202 56.048 0.102 0.000 1.177 36 H CB 0.372 30.196 29.762 0.102 0.000 1.471 36 H HN 0.092 nan 8.280 nan 0.000 0.538 37 S N 0.132 115.925 115.700 0.154 0.000 2.671 37 S HA 0.107 4.577 4.470 -0.000 0.000 0.272 37 S C 1.110 175.745 174.600 0.058 0.000 1.174 37 S CA -0.674 57.602 58.200 0.127 0.000 1.004 37 S CB 1.517 64.825 63.200 0.180 0.000 1.077 37 S HN 0.235 nan 8.310 nan 0.000 0.553 38 E N 0.296 120.549 120.200 0.089 0.000 2.511 38 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 38 E C 0.762 177.316 176.600 -0.077 0.000 1.066 38 E CA 0.170 56.600 56.400 0.050 0.000 0.871 38 E CB -0.161 29.607 29.700 0.114 0.000 0.863 38 E HN 0.701 nan 8.360 nan 0.000 0.520 39 A N 0.667 123.265 122.820 -0.370 0.000 2.561 39 A HA 0.137 4.457 4.320 -0.000 0.000 0.234 39 A C 1.385 178.778 177.584 -0.318 0.000 1.055 39 A CA 0.686 52.271 52.037 -0.754 0.000 0.756 39 A CB 0.324 18.419 19.000 -1.509 0.000 0.986 39 A HN 0.301 nan 8.150 nan 0.000 0.505 40 G N -0.144 108.511 108.800 -0.241 0.000 2.813 40 G HA2 0.380 4.340 3.960 -0.000 0.000 0.209 40 G HA3 0.380 4.340 3.960 -0.000 0.000 0.209 40 G C 0.497 175.392 174.900 -0.008 0.000 1.150 40 G CA 1.050 46.094 45.100 -0.093 0.000 0.785 40 G HN 1.215 nan 8.290 nan 0.000 0.535 41 S N -1.501 114.149 115.700 -0.084 0.000 2.656 41 S HA 0.608 5.078 4.470 -0.000 0.000 0.265 41 S C -2.034 172.618 174.600 0.087 0.000 1.132 41 S CA -0.784 57.428 58.200 0.019 0.000 0.819 41 S CB 0.452 63.690 63.200 0.063 0.000 1.119 41 S HN 0.728 nan 8.310 nan 0.000 0.476 42 F N 0.261 120.393 119.950 0.303 0.000 2.643 42 F HA 0.904 5.431 4.527 0.000 0.000 0.314 42 F C -0.955 174.982 175.800 0.229 0.000 1.096 42 F CA -1.228 56.872 58.000 0.167 0.000 0.953 42 F CB 0.939 40.008 39.000 0.115 0.000 1.345 42 F HN 0.482 nan 8.300 nan 0.000 0.468 43 V N 1.944 122.167 119.914 0.515 0.000 2.555 43 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 43 V C 0.034 176.307 176.094 0.298 0.000 1.038 43 V CA 0.156 62.702 62.300 0.409 0.000 0.887 43 V CB 1.736 33.641 31.823 0.137 0.000 0.991 43 V HN 1.333 nan 8.190 nan 0.000 0.434 47 G N 2.295 111.024 108.800 -0.118 0.000 2.348 47 G HA2 0.648 4.608 3.960 -0.000 0.000 0.312 47 G HA3 0.648 4.608 3.960 -0.000 0.000 0.312 47 G C 0.201 175.123 174.900 0.037 0.000 1.126 47 G CA -0.463 44.645 45.100 0.014 0.000 0.865 47 G HN 0.800 nan 8.290 nan 0.000 0.474 48 T N 0.242 114.829 114.554 0.055 0.000 2.937 48 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 48 T C 1.422 176.151 174.700 0.048 0.000 1.012 48 T CA -0.732 61.387 62.100 0.032 0.000 0.997 48 T CB 1.408 70.284 68.868 0.013 0.000 1.136 48 T HN 0.242 nan 8.240 nan 0.000 0.551 49 L N 0.216 121.457 121.223 0.029 0.000 2.042 49 L HA 0.146 4.486 4.340 -0.000 0.000 0.210 49 L C 0.729 177.619 176.870 0.033 0.000 1.076 49 L CA 1.833 56.692 54.840 0.032 0.000 0.749 49 L CB -0.730 41.340 42.059 0.018 0.000 0.893 49 L HN 0.815 nan 8.230 nan 0.000 0.432 50 E N -0.760 119.454 120.200 0.024 0.000 2.277 50 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 50 E C -0.669 175.940 176.600 0.014 0.000 0.901 50 E CA -0.736 55.674 56.400 0.016 0.000 0.782 50 E CB 1.230 30.933 29.700 0.006 0.000 1.228 50 E HN 0.294 nan 8.360 nan 0.000 0.424 51 E N 2.387 122.587 120.200 0.001 0.000 2.404 51 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 51 E C -0.584 176.008 176.600 -0.013 0.000 1.074 51 E CA -0.033 56.361 56.400 -0.011 0.000 0.917 51 E CB 0.947 30.617 29.700 -0.051 0.000 0.965 51 E HN 0.292 nan 8.360 nan 0.000 0.433 52 R N 0.968 121.460 120.500 -0.013 0.000 2.673 52 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 52 R C -0.028 176.259 176.300 -0.021 0.000 0.991 52 R CA -0.214 55.878 56.100 -0.014 0.000 0.896 52 R CB 1.876 32.172 30.300 -0.006 0.000 1.201 52 R HN 0.713 nan 8.270 nan 0.000 0.457 53 A N 1.700 124.508 122.820 -0.021 0.000 2.072 53 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 53 A C 0.992 178.566 177.584 -0.016 0.000 1.156 53 A CA 1.122 53.145 52.037 -0.023 0.000 0.701 53 A CB -0.368 18.619 19.000 -0.022 0.000 0.816 53 A HN 1.016 nan 8.150 nan 0.000 0.458 54 G N -0.490 108.304 108.800 -0.011 0.000 2.632 54 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.224 54 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.224 54 G C -0.573 174.326 174.900 -0.002 0.000 1.341 54 G CA -0.187 44.910 45.100 -0.005 0.000 0.880 54 G HN 0.534 nan 8.290 nan 0.000 0.566 55 N N 2.004 120.706 118.700 0.004 0.000 2.445 55 N HA 0.581 5.321 4.740 -0.000 0.000 0.264 55 N C -1.973 173.542 175.510 0.010 0.000 1.227 55 N CA -0.860 52.195 53.050 0.008 0.000 0.963 55 N CB 0.396 38.891 38.487 0.013 0.000 1.188 55 N HN 0.519 nan 8.380 nan 0.000 0.491 56 P HA 0.017 nan 4.420 nan 0.000 0.269 56 P C -0.548 176.763 177.300 0.017 0.000 1.215 56 P CA 0.020 63.127 63.100 0.010 0.000 0.780 56 P CB 0.713 32.418 31.700 0.009 0.000 0.898 57 Q N 1.647 121.458 119.800 0.017 0.000 2.221 57 Q HA 0.404 4.744 4.340 -0.000 0.000 0.242 57 Q C -1.745 174.270 176.000 0.024 0.000 0.940 57 Q CA -1.503 54.315 55.803 0.026 0.000 0.896 57 Q CB -0.078 28.674 28.738 0.023 0.000 1.226 57 Q HN 0.456 nan 8.270 nan 0.000 0.463 58 P HA 0.265 nan 4.420 nan 0.000 0.279 58 P C -0.588 176.745 177.300 0.054 0.000 1.239 58 P CA -0.284 62.846 63.100 0.050 0.000 0.789 58 P CB 0.778 32.510 31.700 0.054 0.000 0.933 59 R N 0.638 121.187 120.500 0.081 0.000 2.508 59 R HA 0.333 4.673 4.340 -0.000 0.000 0.300 59 R C -0.442 175.933 176.300 0.124 0.000 0.970 59 R CA -0.477 55.669 56.100 0.077 0.000 1.102 59 R CB -0.008 30.333 30.300 0.068 0.000 1.246 59 R HN 0.421 nan 8.270 nan 0.000 0.539 60 Y N 0.620 120.910 120.300 -0.017 0.000 2.482 60 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 60 Y C -1.898 173.982 175.900 -0.033 0.000 1.091 60 Y CA -1.219 56.853 58.100 -0.046 0.000 1.027 60 Y CB 2.051 40.470 38.460 -0.067 0.000 1.306 60 Y HN 0.102 nan 8.280 nan 0.000 0.446 61 A N 4.730 127.232 122.820 -0.530 0.000 2.515 61 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 61 A C -1.626 175.681 177.584 -0.463 0.000 1.059 61 A CA -0.801 51.066 52.037 -0.282 0.000 0.698 61 A CB 1.483 20.400 19.000 -0.138 0.000 1.289 61 A HN 0.695 nan 8.150 nan 0.000 0.404 62 D N 0.398 120.716 120.400 -0.136 0.000 2.332 62 D HA 0.747 5.387 4.640 -0.000 0.000 0.252 62 D C -0.212 176.075 176.300 -0.021 0.000 1.050 62 D CA 0.372 54.337 54.000 -0.060 0.000 0.970 62 D CB 1.930 42.793 40.800 0.105 0.000 1.141 62 D HN 0.448 nan 8.370 nan 0.000 0.485 63 T N 0.091 114.654 114.554 0.015 0.000 2.841 63 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 63 T C 1.003 175.713 174.700 0.017 0.000 1.166 63 T CA -0.691 61.433 62.100 0.040 0.000 1.007 63 T CB 1.913 70.858 68.868 0.128 0.000 1.253 63 T HN 0.113 nan 8.240 nan 0.000 0.511 64 K N 0.834 121.235 120.400 0.001 0.000 2.209 64 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 64 K C 1.574 178.122 176.600 -0.086 0.000 1.048 64 K CA 1.162 57.431 56.287 -0.029 0.000 0.940 64 K CB -0.088 32.395 32.500 -0.028 0.000 0.729 64 K HN 0.436 nan 8.250 nan 0.000 0.451 65 L N -1.186 119.939 121.223 -0.164 0.000 2.515 65 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 65 L C 1.328 177.969 176.870 -0.382 0.000 1.079 65 L CA 0.294 54.890 54.840 -0.407 0.000 0.857 65 L CB 0.432 41.979 42.059 -0.852 0.000 1.050 65 L HN 0.248 nan 8.230 nan 0.000 0.476 66 G N -0.600 108.141 108.800 -0.098 0.000 2.565 66 G HA2 0.317 4.277 3.960 -0.000 0.000 0.142 66 G HA3 0.317 4.277 3.960 -0.000 0.000 0.142 66 G C -1.409 173.559 174.900 0.114 0.000 1.181 66 G CA 0.423 45.574 45.100 0.086 0.000 1.066 66 G HN 0.072 nan 8.290 nan 0.000 0.530 67 S N -1.277 114.477 115.700 0.091 0.000 2.618 67 S HA 0.809 5.279 4.470 -0.000 0.000 0.277 67 S C -1.228 173.251 174.600 -0.202 0.000 1.138 67 S CA -0.627 57.472 58.200 -0.169 0.000 0.844 67 S CB 2.092 65.110 63.200 -0.304 0.000 1.127 67 S HN 1.431 nan 8.310 nan 0.000 0.474 68 I N 2.051 122.401 120.570 -0.367 0.000 2.582 68 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 68 I C -1.767 174.164 176.117 -0.310 0.000 1.066 68 I CA -0.593 60.546 61.300 -0.269 0.000 1.053 68 I CB 1.705 39.571 38.000 -0.224 0.000 1.241 68 I HN 1.037 nan 8.210 nan 0.000 0.421 69 N N 4.160 122.768 118.700 -0.153 0.000 2.396 69 N HA 0.273 5.013 4.740 -0.000 0.000 0.275 69 N C -1.972 173.535 175.510 -0.005 0.000 1.218 69 N CA -0.550 52.465 53.050 -0.058 0.000 0.812 69 N CB 2.263 40.784 38.487 0.057 0.000 1.592 69 N HN 0.388 nan 8.380 nan 0.000 0.480 70 S N 1.970 117.683 115.700 0.023 0.000 2.216 70 S HA 0.228 4.698 4.470 -0.000 0.000 0.156 70 S C 0.964 175.584 174.600 0.033 0.000 1.665 70 S CA -0.639 57.577 58.200 0.026 0.000 1.262 70 S CB -0.033 63.183 63.200 0.027 0.000 1.207 70 S HN 0.535 nan 8.310 nan 0.000 0.427 71 M N 1.585 121.207 119.600 0.037 0.000 2.132 71 M HA 0.152 4.632 4.480 -0.000 0.000 0.263 71 M C 1.865 178.175 176.300 0.017 0.000 1.065 71 M CA 1.683 57.004 55.300 0.035 0.000 1.122 71 M CB -1.521 31.100 32.600 0.036 0.000 1.365 71 M HN 0.925 nan 8.290 nan 0.000 0.411 72 G N 0.790 109.594 108.800 0.008 0.000 2.149 72 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 72 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 72 G C 0.356 175.252 174.900 -0.006 0.000 1.018 72 G CA 0.145 45.244 45.100 -0.001 0.000 0.728 72 G HN 0.512 nan 8.290 nan 0.000 0.508 73 L N -1.749 119.469 121.223 -0.008 0.000 3.597 73 L HA -0.120 4.220 4.340 -0.000 0.000 0.440 73 L C -1.473 175.391 176.870 -0.010 0.000 1.277 73 L CA 0.456 55.287 54.840 -0.014 0.000 0.852 73 L CB -1.238 40.809 42.059 -0.019 0.000 1.708 73 L HN 0.408 nan 8.230 nan 0.000 0.885 74 P HA 0.177 nan 4.420 nan 0.000 0.276 74 P C -0.541 176.758 177.300 -0.002 0.000 1.230 74 P CA 0.294 63.389 63.100 -0.009 0.000 0.776 74 P CB 1.175 32.868 31.700 -0.012 0.000 0.888 75 N N 2.338 121.047 118.700 0.014 0.000 3.127 75 N HA 0.075 4.815 4.740 -0.000 0.000 0.239 75 N C -0.396 175.147 175.510 0.055 0.000 1.407 75 N CA -0.712 52.390 53.050 0.087 0.000 0.891 75 N CB 0.487 39.043 38.487 0.115 0.000 1.447 75 N HN 0.103 nan 8.380 nan 0.000 0.507 76 L N 0.351 121.594 121.223 0.033 0.000 2.627 76 L HA 0.313 4.653 4.340 -0.000 0.000 0.232 76 L C 1.036 177.813 176.870 -0.155 0.000 1.150 76 L CA 0.632 55.288 54.840 -0.308 0.000 0.917 76 L CB -1.061 40.364 42.059 -1.057 0.000 1.104 76 L HN 0.980 nan 8.230 nan 0.000 0.445 77 G N 0.073 108.930 108.800 0.095 0.000 2.712 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 77 G C 0.113 175.153 174.900 0.234 0.000 1.181 77 G CA -0.321 44.850 45.100 0.117 0.000 0.762 77 G HN -0.033 nan 8.290 nan 0.000 0.641 78 I N 1.469 122.163 120.570 0.208 0.000 2.163 78 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 78 I C 2.233 178.470 176.117 0.200 0.000 1.085 78 I CA 2.576 64.021 61.300 0.241 0.000 1.347 78 I CB -0.648 37.435 38.000 0.138 0.000 1.044 78 I HN 0.677 nan 8.210 nan 0.000 0.408 79 N N -1.061 117.712 118.700 0.121 0.000 2.137 79 N HA -0.301 4.439 4.740 -0.000 0.000 0.190 79 N C 1.865 177.409 175.510 0.057 0.000 1.017 79 N CA 1.770 54.868 53.050 0.080 0.000 0.859 79 N CB -0.464 38.059 38.487 0.059 0.000 1.002 79 N HN 0.552 nan 8.380 nan 0.000 0.428 80 Y N 0.127 120.347 120.300 -0.135 0.000 2.145 80 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 80 Y C 1.476 177.196 175.900 -0.300 0.000 1.145 80 Y CA 1.567 59.486 58.100 -0.302 0.000 1.148 80 Y CB -0.292 37.837 38.460 -0.551 0.000 0.981 80 Y HN 0.105 nan 8.280 nan 0.000 0.507 81 Y N -1.034 119.365 120.300 0.166 0.000 2.263 81 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 81 Y C 2.230 178.129 175.900 -0.001 0.000 1.130 81 Y CA 1.004 59.157 58.100 0.089 0.000 1.179 81 Y CB -0.933 37.605 38.460 0.130 0.000 0.998 81 Y HN 0.227 nan 8.280 nan 0.000 0.532 82 L N 0.585 121.875 121.223 0.111 0.000 2.012 82 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 82 L C 1.657 178.508 176.870 -0.031 0.000 1.073 82 L CA 1.989 56.817 54.840 -0.019 0.000 0.748 82 L CB -0.879 41.200 42.059 0.033 0.000 0.891 82 L HN 0.086 nan 8.230 nan 0.000 0.431 83 D N -1.500 118.897 120.400 -0.005 0.000 2.123 83 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 83 D C 2.047 178.356 176.300 0.015 0.000 0.992 83 D CA 1.632 55.630 54.000 -0.003 0.000 0.833 83 D CB -0.386 40.398 40.800 -0.027 0.000 0.954 83 D HN 0.476 nan 8.370 nan 0.000 0.455 84 Y N 1.670 121.872 120.300 -0.163 0.000 2.181 84 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 84 Y C 2.220 178.109 175.900 -0.017 0.000 1.146 84 Y CA 1.293 59.309 58.100 -0.140 0.000 1.164 84 Y CB -0.425 37.883 38.460 -0.253 0.000 0.982 84 Y HN -0.056 nan 8.280 nan 0.000 0.515 85 V N -3.704 116.136 119.914 -0.124 0.000 2.719 85 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 85 V C 2.004 178.109 176.094 0.019 0.000 1.065 85 V CA 2.033 64.252 62.300 -0.136 0.000 1.086 85 V CB -1.371 30.346 31.823 -0.176 0.000 0.700 85 V HN 0.348 nan 8.190 nan 0.000 0.467 86 T N 1.136 115.706 114.554 0.028 0.000 2.708 86 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 86 T C 1.818 176.563 174.700 0.075 0.000 1.037 86 T CA 2.257 64.450 62.100 0.155 0.000 1.146 86 T CB -0.300 68.638 68.868 0.116 0.000 0.865 86 T HN 0.850 nan 8.240 nan 0.000 0.435 87 E N 0.809 121.016 120.200 0.012 0.000 2.150 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 87 E C 2.086 178.672 176.600 -0.024 0.000 0.985 87 E CA 0.707 57.108 56.400 0.003 0.000 0.814 87 E CB -0.264 29.448 29.700 0.020 0.000 0.752 87 E HN 0.453 nan 8.360 nan 0.000 0.466 88 L N 0.649 121.816 121.223 -0.093 0.000 2.275 88 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 88 L C 2.669 179.538 176.870 -0.002 0.000 1.119 88 L CA 0.828 55.626 54.840 -0.071 0.000 0.790 88 L CB -0.352 41.626 42.059 -0.134 0.000 0.919 88 L HN 0.236 nan 8.230 nan 0.000 0.443 89 Q N 0.322 120.138 119.800 0.027 0.000 2.096 89 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 89 Q C 2.170 178.170 176.000 -0.000 0.000 0.982 89 Q CA 1.630 57.445 55.803 0.020 0.000 0.850 89 Q CB -0.016 28.750 28.738 0.047 0.000 0.901 89 Q HN 0.504 nan 8.270 nan 0.000 0.422 90 K N 0.628 121.033 120.400 0.008 0.000 2.057 90 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 90 K C 0.713 177.313 176.600 0.001 0.000 1.049 90 K CA 0.629 56.919 56.287 0.004 0.000 0.931 90 K CB -0.079 32.428 32.500 0.012 0.000 0.714 90 K HN 0.285 nan 8.250 nan 0.000 0.440 91 Q N 1.941 121.744 119.800 0.004 0.000 2.354 91 Q HA -0.021 4.319 4.340 -0.000 0.000 0.310 91 Q C -2.235 173.761 176.000 -0.005 0.000 1.104 91 Q CA -0.995 54.812 55.803 0.008 0.000 0.968 91 Q CB -0.125 28.624 28.738 0.018 0.000 1.251 91 Q HN 0.135 nan 8.270 nan 0.000 0.411 92 P HA 0.071 nan 4.420 nan 0.000 0.279 92 P C -0.770 176.523 177.300 -0.012 0.000 1.252 92 P CA -0.161 62.932 63.100 -0.010 0.000 0.811 92 P CB 0.743 32.442 31.700 -0.002 0.000 1.035 93 D N -1.966 118.419 120.400 -0.026 0.000 3.041 93 D HA -0.131 4.509 4.640 -0.000 0.000 0.220 93 D C -0.149 176.120 176.300 -0.051 0.000 1.157 93 D CA 1.199 55.181 54.000 -0.031 0.000 0.876 93 D CB -2.257 38.539 40.800 -0.006 0.000 1.107 93 D HN 0.536 nan 8.370 nan 0.000 0.422 94 S N -0.379 115.281 115.700 -0.065 0.000 2.499 94 S HA 0.398 4.868 4.470 -0.000 0.000 0.275 94 S C 0.408 174.896 174.600 -0.187 0.000 1.257 94 S CA -0.650 57.495 58.200 -0.091 0.000 1.050 94 S CB 1.980 65.139 63.200 -0.067 0.000 0.937 94 S HN 0.098 nan 8.310 nan 0.000 0.490 95 K N 2.822 123.065 120.400 -0.262 0.000 2.258 95 K HA 0.160 4.480 4.320 -0.000 0.000 0.264 95 K C 0.030 176.174 176.600 -0.761 0.000 1.007 95 K CA -0.281 55.756 56.287 -0.417 0.000 0.941 95 K CB 0.315 32.617 32.500 -0.329 0.000 0.966 95 K HN 0.665 nan 8.250 nan 0.000 0.480 96 N N 0.842 119.174 118.700 -0.614 0.000 2.525 96 N HA 0.106 4.846 4.740 -0.000 0.000 0.271 96 N C -0.793 174.321 175.510 -0.659 0.000 1.194 96 N CA 0.060 52.739 53.050 -0.618 0.000 0.964 96 N CB 0.520 38.648 38.487 -0.599 0.000 1.126 96 N HN 0.427 nan 8.380 nan 0.000 0.452 97 H N -0.237 118.654 119.070 -0.297 0.000 2.908 97 H HA 0.506 5.062 4.556 0.000 0.000 0.350 97 H C -1.207 173.976 175.328 -0.240 0.000 1.217 97 H CA -0.742 55.129 56.048 -0.296 0.000 1.168 97 H CB 1.256 30.668 29.762 -0.584 0.000 1.891 97 H HN 0.328 nan 8.280 nan 0.000 0.566 98 F N 1.179 121.206 119.950 0.129 0.000 2.467 98 F HA 0.269 4.796 4.527 -0.000 0.000 0.336 98 F C -0.762 175.148 175.800 0.183 0.000 1.123 98 F CA -0.775 57.310 58.000 0.141 0.000 0.964 98 F CB 1.392 40.429 39.000 0.061 0.000 1.136 98 F HN 0.178 nan 8.300 nan 0.000 0.447 99 L N 3.754 125.158 121.223 0.302 0.000 2.259 99 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 99 L C 0.082 177.051 176.870 0.166 0.000 1.051 99 L CA 0.134 55.074 54.840 0.167 0.000 0.824 99 L CB 0.618 42.681 42.059 0.007 0.000 1.206 99 L HN 0.539 nan 8.230 nan 0.000 0.429 100 S N 5.833 121.596 115.700 0.104 0.000 2.513 100 S HA 0.797 5.267 4.470 -0.000 0.000 0.276 100 S C -0.580 174.016 174.600 -0.007 0.000 1.254 100 S CA -0.570 57.664 58.200 0.056 0.000 1.053 100 S CB 0.325 63.539 63.200 0.023 0.000 0.958 100 S HN 0.627 nan 8.310 nan 0.000 0.491 101 L N 2.956 124.172 121.223 -0.011 0.000 2.540 101 L HA 0.999 5.339 4.340 -0.000 0.000 0.256 101 L C -1.063 175.775 176.870 -0.053 0.000 1.001 101 L CA -1.000 53.824 54.840 -0.027 0.000 0.843 101 L CB 1.555 43.611 42.059 -0.006 0.000 1.436 101 L HN 0.475 nan 8.230 nan 0.000 0.410 102 V N -0.474 119.409 119.914 -0.053 0.000 3.177 102 V HA 0.843 4.963 4.120 -0.000 0.000 0.287 102 V C -0.220 175.839 176.094 -0.058 0.000 1.465 102 V CA 0.309 62.566 62.300 -0.072 0.000 1.020 102 V CB 2.271 34.050 31.823 -0.074 0.000 1.152 102 V HN 1.296 nan 8.190 nan 0.000 0.448 103 G N 3.773 112.528 108.800 -0.074 0.000 2.451 103 G HA2 0.501 4.461 3.960 -0.000 0.000 0.303 103 G HA3 0.501 4.461 3.960 -0.000 0.000 0.303 103 G C 0.503 175.372 174.900 -0.051 0.000 1.166 103 G CA -0.646 44.421 45.100 -0.056 0.000 0.884 103 G HN 0.652 nan 8.290 nan 0.000 0.514 104 M N 0.402 119.981 119.600 -0.035 0.000 2.630 104 M HA 0.081 4.561 4.480 -0.000 0.000 0.254 104 M C 1.011 177.292 176.300 -0.032 0.000 1.092 104 M CA 0.453 55.734 55.300 -0.031 0.000 1.087 104 M CB -1.183 31.404 32.600 -0.021 0.000 1.453 104 M HN 0.606 nan 8.290 nan 0.000 0.509 105 S N -2.250 113.428 115.700 -0.036 0.000 2.579 105 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 105 S C -2.508 172.061 174.600 -0.053 0.000 1.141 105 S CA -1.178 57.003 58.200 -0.033 0.000 0.843 105 S CB 2.161 65.352 63.200 -0.015 0.000 1.122 105 S HN -0.216 nan 8.310 nan 0.000 0.468 106 P HA -0.111 nan 4.420 nan 0.000 0.216 106 P C 0.884 178.138 177.300 -0.077 0.000 1.153 106 P CA 1.562 64.605 63.100 -0.095 0.000 0.858 106 P CB -0.026 31.661 31.700 -0.022 0.000 0.789 107 E N -0.389 119.825 120.200 0.024 0.000 2.077 107 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 107 E C 2.043 178.665 176.600 0.037 0.000 0.989 107 E CA 1.088 57.537 56.400 0.081 0.000 0.800 107 E CB -0.780 28.954 29.700 0.056 0.000 0.746 107 E HN 0.423 nan 8.360 nan 0.000 0.452 108 E N 0.144 120.341 120.200 -0.006 0.000 2.106 108 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 108 E C 1.535 178.112 176.600 -0.039 0.000 0.984 108 E CA 1.421 57.813 56.400 -0.014 0.000 0.806 108 E CB 0.064 29.753 29.700 -0.018 0.000 0.750 108 E HN 0.193 nan 8.360 nan 0.000 0.458 109 T N -0.434 114.057 114.554 -0.104 0.000 2.746 109 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 109 T C 1.310 175.921 174.700 -0.148 0.000 1.039 109 T CA 1.683 63.680 62.100 -0.171 0.000 1.142 109 T CB -0.374 68.325 68.868 -0.281 0.000 0.866 109 T HN 0.414 nan 8.240 nan 0.000 0.444 110 H N 0.296 119.365 119.070 -0.002 0.000 2.357 110 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 110 H C 2.644 177.939 175.328 -0.054 0.000 1.082 110 H CA 1.466 57.520 56.048 0.010 0.000 1.342 110 H CB -0.181 29.578 29.762 -0.006 0.000 1.389 110 H HN 0.199 nan 8.280 nan 0.000 0.511 111 T N 0.833 115.427 114.554 0.068 0.000 2.684 111 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 111 T C 2.077 176.797 174.700 0.033 0.000 1.036 111 T CA 1.441 63.554 62.100 0.022 0.000 1.148 111 T CB -0.236 68.642 68.868 0.017 0.000 0.863 111 T HN 0.248 nan 8.240 nan 0.000 0.436 112 I N 0.374 120.964 120.570 0.032 0.000 2.142 112 I HA -0.066 4.104 4.170 -0.000 0.000 0.240 112 I C 1.332 177.502 176.117 0.087 0.000 1.078 112 I CA 0.745 62.072 61.300 0.046 0.000 1.343 112 I CB -0.501 37.509 38.000 0.017 0.000 1.046 112 I HN 0.160 nan 8.210 nan 0.000 0.405 116 V N 1.329 121.386 119.914 0.239 0.000 2.343 116 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 116 V C 2.073 178.337 176.094 0.282 0.000 1.051 116 V CA 2.647 65.132 62.300 0.308 0.000 1.036 116 V CB -0.709 31.373 31.823 0.431 0.000 0.654 116 V HN 0.473 nan 8.190 nan 0.000 0.451 117 E N 1.150 121.537 120.200 0.311 0.000 2.085 117 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 117 E C 2.024 178.665 176.600 0.069 0.000 0.994 117 E CA 1.788 58.249 56.400 0.102 0.000 0.801 117 E CB -0.442 29.381 29.700 0.205 0.000 0.743 117 E HN 0.538 nan 8.360 nan 0.000 0.453 118 A N 0.269 123.148 122.820 0.098 0.000 2.123 118 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 118 A C 1.509 179.133 177.584 0.067 0.000 1.152 118 A CA 0.707 52.783 52.037 0.065 0.000 0.728 118 A CB -0.589 18.445 19.000 0.057 0.000 0.814 118 A HN 0.374 nan 8.150 nan 0.000 0.464 119 S N -0.898 114.860 115.700 0.096 0.000 2.633 119 S HA 0.304 4.774 4.470 -0.000 0.000 0.257 119 S C 0.606 175.262 174.600 0.094 0.000 1.265 119 S CA 0.102 58.364 58.200 0.103 0.000 0.980 119 S CB 0.533 63.820 63.200 0.144 0.000 1.017 119 S HN 0.066 nan 8.310 nan 0.000 0.577 120 K N -0.902 119.562 120.400 0.106 0.000 2.374 120 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 120 K C -0.461 176.211 176.600 0.120 0.000 1.023 120 K CA -0.158 56.180 56.287 0.085 0.000 1.103 120 K CB -0.533 32.007 32.500 0.067 0.000 0.848 120 K HN 0.591 nan 8.250 nan 0.000 0.528 121 Y N 1.510 121.830 120.300 0.032 0.000 2.511 121 Y HA -0.034 4.516 4.550 0.000 0.000 0.332 121 Y C 0.727 176.645 175.900 0.030 0.000 1.177 121 Y CA 0.655 58.776 58.100 0.036 0.000 1.422 121 Y CB 0.756 39.252 38.460 0.061 0.000 1.271 121 Y HN 0.076 nan 8.280 nan 0.000 0.550 122 Q N 4.088 123.541 119.800 -0.578 0.000 2.140 122 Q HA 0.246 4.586 4.340 -0.000 0.000 0.227 122 Q C 0.679 176.368 176.000 -0.518 0.000 0.798 122 Q CA 0.407 55.972 55.803 -0.396 0.000 0.987 122 Q CB 1.027 29.665 28.738 -0.166 0.000 1.161 122 Q HN 0.910 nan 8.270 nan 0.000 0.480 123 G N 0.597 108.621 108.800 -1.293 0.000 2.553 123 G HA2 0.451 4.411 3.960 -0.000 0.000 0.278 123 G HA3 0.451 4.411 3.960 -0.000 0.000 0.278 123 G C -0.187 174.325 174.900 -0.647 0.000 1.349 123 G CA -0.594 43.909 45.100 -0.996 0.000 1.037 123 G HN 0.108 nan 8.290 nan 0.000 0.508 124 L N -0.522 120.309 121.223 -0.653 0.000 2.426 124 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 124 L C -0.083 176.864 176.870 0.128 0.000 1.169 124 L CA -0.281 54.353 54.840 -0.344 0.000 0.836 124 L CB 1.280 42.818 42.059 -0.869 0.000 1.112 124 L HN 0.035 nan 8.230 nan 0.000 0.465 125 V N 2.454 122.549 119.914 0.301 0.000 2.604 125 V HA 0.342 4.462 4.120 -0.000 0.000 0.305 125 V C -0.304 176.000 176.094 0.351 0.000 1.043 125 V CA -0.683 61.823 62.300 0.343 0.000 0.888 125 V CB 1.822 33.847 31.823 0.336 0.000 0.995 125 V HN 0.760 nan 8.190 nan 0.000 0.429 126 E N 3.633 124.025 120.200 0.321 0.000 2.145 126 E HA 0.455 4.805 4.350 -0.000 0.000 0.262 126 E C -1.379 175.253 176.600 0.053 0.000 0.883 126 E CA -0.810 55.751 56.400 0.268 0.000 0.748 126 E CB 1.611 31.561 29.700 0.418 0.000 1.140 126 E HN 0.586 nan 8.360 nan 0.000 0.417 127 L N 5.173 126.351 121.223 -0.076 0.000 2.281 127 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 127 L C -0.643 176.163 176.870 -0.106 0.000 1.074 127 L CA -0.205 54.557 54.840 -0.130 0.000 0.817 127 L CB 0.827 42.752 42.059 -0.224 0.000 1.168 127 L HN 0.458 nan 8.230 nan 0.000 0.434 128 N N 5.151 123.801 118.700 -0.083 0.000 2.415 128 N HA 0.170 4.910 4.740 -0.000 0.000 0.246 128 N C 0.112 175.570 175.510 -0.087 0.000 1.078 128 N CA 0.028 53.035 53.050 -0.072 0.000 0.942 128 N CB 0.474 38.928 38.487 -0.056 0.000 1.140 128 N HN 0.819 nan 8.380 nan 0.000 0.501 129 L N 1.757 122.928 121.223 -0.088 0.000 2.640 129 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 129 L C 0.958 177.773 176.870 -0.093 0.000 1.123 129 L CA 0.099 54.894 54.840 -0.076 0.000 0.900 129 L CB 0.171 42.205 42.059 -0.041 0.000 1.146 129 L HN 0.419 nan 8.230 nan 0.000 0.484 130 S N -1.092 114.541 115.700 -0.113 0.000 2.605 130 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 130 S C 0.427 174.931 174.600 -0.161 0.000 0.958 130 S CA -0.312 57.785 58.200 -0.172 0.000 0.919 130 S CB -0.315 62.796 63.200 -0.148 0.000 0.780 130 S HN 0.284 nan 8.310 nan 0.000 0.507 131 C N 2.310 121.540 119.300 -0.117 0.000 2.493 131 C HA 0.624 5.084 4.460 -0.000 0.000 0.326 131 C C -2.173 172.767 174.990 -0.084 0.000 1.200 131 C CA -1.650 57.312 59.018 -0.094 0.000 1.739 131 C CB 1.476 29.174 27.740 -0.069 0.000 2.300 131 C HN 0.246 nan 8.230 nan 0.000 0.500 132 P HA 0.316 nan 4.420 nan 0.000 0.293 132 P C -0.139 177.134 177.300 -0.045 0.000 1.298 132 P CA 0.105 63.172 63.100 -0.056 0.000 0.757 132 P CB 0.683 32.355 31.700 -0.047 0.000 1.262 133 N N -3.027 115.652 118.700 -0.035 0.000 2.584 133 N HA 0.021 4.761 4.740 -0.000 0.000 0.318 133 N C -0.995 174.503 175.510 -0.020 0.000 0.669 133 N CA -0.116 52.916 53.050 -0.029 0.000 1.248 133 N CB 0.077 38.546 38.487 -0.031 0.000 1.659 133 N HN 0.069 nan 8.380 nan 0.000 1.460 134 V N 0.099 120.004 119.914 -0.015 0.000 2.630 134 V HA 0.766 4.886 4.120 -0.000 0.000 0.305 134 V C -2.326 173.761 176.094 -0.011 0.000 1.046 134 V CA -1.711 60.584 62.300 -0.009 0.000 0.934 134 V CB 0.604 32.426 31.823 -0.002 0.000 1.003 134 V HN 0.123 nan 8.190 nan 0.000 0.451 135 P HA 0.520 nan 4.420 nan 0.000 0.271 135 P C 0.491 177.785 177.300 -0.010 0.000 1.218 135 P CA 1.499 64.592 63.100 -0.012 0.000 0.780 135 P CB 0.433 32.126 31.700 -0.011 0.000 0.901 139 Q N -0.018 119.763 119.800 -0.031 0.000 2.369 139 Q HA 0.135 4.475 4.340 -0.000 0.000 0.295 139 Q C 0.794 176.744 176.000 -0.082 0.000 1.075 139 Q CA -0.094 55.647 55.803 -0.103 0.000 0.941 139 Q CB 0.809 29.410 28.738 -0.227 0.000 1.260 139 Q HN 0.351 nan 8.270 nan 0.000 0.417 140 I N 1.432 121.963 120.570 -0.065 0.000 2.194 140 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 140 I C 2.132 178.274 176.117 0.041 0.000 1.093 140 I CA 1.701 62.994 61.300 -0.011 0.000 1.355 140 I CB -0.479 37.512 38.000 -0.015 0.000 1.046 140 I HN 0.939 nan 8.210 nan 0.000 0.413 141 A N -0.771 122.063 122.820 0.024 0.000 2.216 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 141 A C 1.628 179.383 177.584 0.285 0.000 1.160 141 A CA 0.968 53.121 52.037 0.193 0.000 0.725 141 A CB -0.504 18.585 19.000 0.148 0.000 0.784 141 A HN 0.446 nan 8.150 nan 0.000 0.472 142 Y N -0.598 119.662 120.300 -0.067 0.000 2.468 142 Y HA 0.198 4.748 4.550 0.000 0.000 0.268 142 Y C 0.088 175.744 175.900 -0.407 0.000 1.177 142 Y CA -0.774 57.180 58.100 -0.243 0.000 1.265 142 Y CB 0.156 38.516 38.460 -0.166 0.000 1.103 142 Y HN 0.346 nan 8.280 nan 0.000 0.522 143 D N -0.553 119.779 120.400 -0.112 0.000 2.404 143 D HA 0.144 4.784 4.640 -0.000 0.000 0.267 143 D C 0.528 176.840 176.300 0.020 0.000 1.194 143 D CA -0.361 53.579 54.000 -0.099 0.000 0.910 143 D CB -0.189 40.607 40.800 -0.007 0.000 1.090 143 D HN -0.181 nan 8.370 nan 0.000 0.511 144 F N 1.285 121.280 119.950 0.074 0.000 2.161 144 F HA -0.066 4.461 4.527 0.000 0.000 0.300 144 F C 2.279 178.116 175.800 0.061 0.000 1.089 144 F CA 0.953 58.988 58.000 0.058 0.000 1.282 144 F CB -0.467 38.534 39.000 0.002 0.000 1.010 144 F HN 0.469 nan 8.300 nan 0.000 0.485 145 E N -0.093 120.240 120.200 0.222 0.000 2.051 145 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 145 E C 1.978 178.659 176.600 0.135 0.000 0.991 145 E CA 1.989 58.480 56.400 0.151 0.000 0.799 145 E CB -0.106 29.657 29.700 0.104 0.000 0.748 145 E HN 0.299 nan 8.360 nan 0.000 0.449 146 T N -0.005 114.618 114.554 0.115 0.000 2.821 146 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 146 T C 1.874 176.642 174.700 0.114 0.000 1.046 146 T CA 1.535 63.692 62.100 0.095 0.000 1.139 146 T CB -0.411 68.495 68.868 0.063 0.000 0.871 146 T HN 0.215 nan 8.240 nan 0.000 0.454 147 T N 1.598 116.252 114.554 0.167 0.000 2.684 147 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 147 T C 1.812 176.624 174.700 0.188 0.000 1.036 147 T CA 1.743 63.967 62.100 0.206 0.000 1.148 147 T CB -0.504 68.582 68.868 0.363 0.000 0.863 147 T HN 0.475 nan 8.240 nan 0.000 0.436 148 D N 0.398 120.924 120.400 0.209 0.000 2.117 148 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 148 D C 2.244 178.636 176.300 0.154 0.000 0.982 148 D CA 1.120 55.249 54.000 0.216 0.000 0.828 148 D CB -0.190 40.739 40.800 0.216 0.000 0.967 148 D HN 0.438 nan 8.370 nan 0.000 0.464 149 Q N -0.073 119.804 119.800 0.130 0.000 2.050 149 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 149 Q C 2.118 178.173 176.000 0.091 0.000 0.980 149 Q CA 1.220 57.090 55.803 0.111 0.000 0.840 149 Q CB -0.086 28.713 28.738 0.102 0.000 0.898 149 Q HN 0.326 nan 8.270 nan 0.000 0.424 150 I N 1.143 121.755 120.570 0.070 0.000 2.127 150 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 150 I C 2.512 178.608 176.117 -0.034 0.000 1.075 150 I CA 1.231 62.556 61.300 0.043 0.000 1.334 150 I CB -1.223 36.755 38.000 -0.037 0.000 1.040 150 I HN 0.340 nan 8.210 nan 0.000 0.405 151 L N -0.131 121.013 121.223 -0.131 0.000 2.083 151 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 151 L C 2.782 179.416 176.870 -0.394 0.000 1.083 151 L CA 1.220 55.857 54.840 -0.339 0.000 0.752 151 L CB -0.594 41.181 42.059 -0.473 0.000 0.899 151 L HN 0.239 nan 8.230 nan 0.000 0.433 152 S N -0.011 115.534 115.700 -0.259 0.000 2.353 152 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 152 S C 1.837 176.476 174.600 0.065 0.000 1.035 152 S CA 1.776 59.997 58.200 0.036 0.000 1.025 152 S CB -0.112 63.200 63.200 0.187 0.000 0.902 152 S HN 0.461 nan 8.310 nan 0.000 0.440 153 E N 0.129 120.363 120.200 0.058 0.000 2.058 153 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 153 E C 2.176 178.756 176.600 -0.033 0.000 0.997 153 E CA 1.515 57.947 56.400 0.054 0.000 0.801 153 E CB -0.409 29.324 29.700 0.055 0.000 0.746 153 E HN 0.354 nan 8.360 nan 0.000 0.450 154 V N 0.784 120.632 119.914 -0.111 0.000 2.282 154 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 154 V C 1.818 177.395 176.094 -0.862 0.000 1.057 154 V CA 1.786 63.728 62.300 -0.596 0.000 1.032 154 V CB -0.488 30.927 31.823 -0.681 0.000 0.645 154 V HN 0.209 nan 8.190 nan 0.000 0.447 155 F N 0.671 120.461 119.950 -0.266 0.000 2.802 155 F HA -0.009 4.518 4.527 0.000 0.000 0.300 155 F C 2.363 178.117 175.800 -0.076 0.000 1.168 155 F CA 1.057 58.977 58.000 -0.134 0.000 1.433 155 F CB -1.044 37.952 39.000 -0.008 0.000 1.115 155 F HN 0.297 nan 8.300 nan 0.000 0.582 156 T N -2.927 111.643 114.554 0.026 0.000 3.055 156 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 156 T C 1.381 176.164 174.700 0.139 0.000 1.111 156 T CA 1.429 63.593 62.100 0.106 0.000 1.118 156 T CB -0.547 68.400 68.868 0.132 0.000 0.909 156 T HN 0.507 nan 8.240 nan 0.000 0.501 157 Y N -1.701 118.670 120.300 0.119 0.000 2.494 157 Y HA 0.563 5.113 4.550 0.000 0.000 0.271 157 Y C 0.295 176.281 175.900 0.143 0.000 1.113 157 Y CA -2.115 56.049 58.100 0.106 0.000 1.240 157 Y CB 0.080 38.587 38.460 0.078 0.000 1.268 157 Y HN 0.087 nan 8.280 nan 0.000 0.510 158 F N 3.936 123.624 119.950 -0.436 0.000 2.421 158 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 158 F C 1.227 177.024 175.800 -0.005 0.000 1.115 158 F CA 0.135 58.015 58.000 -0.201 0.000 1.160 158 F CB 1.428 40.144 39.000 -0.474 0.000 1.123 158 F HN 0.238 nan 8.300 nan 0.000 0.508 159 T N 0.830 115.153 114.554 -0.385 0.000 3.010 159 T HA 0.279 4.629 4.350 -0.000 0.000 0.257 159 T C 0.575 175.129 174.700 -0.244 0.000 1.020 159 T CA -0.288 61.706 62.100 -0.177 0.000 0.938 159 T CB -0.084 68.721 68.868 -0.105 0.000 1.049 159 T HN 0.248 nan 8.240 nan 0.000 0.522 160 K N 2.691 122.712 120.400 -0.632 0.000 2.168 160 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 160 K C -2.842 173.809 176.600 0.085 0.000 1.010 160 K CA -2.201 53.899 56.287 -0.312 0.000 0.929 160 K CB 0.111 32.356 32.500 -0.425 0.000 0.998 160 K HN 0.064 nan 8.250 nan 0.000 0.479 161 P HA 0.048 nan 4.420 nan 0.000 0.266 161 P C -1.291 176.214 177.300 0.342 0.000 1.215 161 P CA -0.145 63.120 63.100 0.274 0.000 0.763 161 P CB 0.457 32.341 31.700 0.307 0.000 0.806 162 L N 3.997 125.422 121.223 0.336 0.000 2.410 162 L HA 0.826 5.166 4.340 -0.000 0.000 0.270 162 L C -0.150 176.661 176.870 -0.098 0.000 0.983 162 L CA -0.189 54.775 54.840 0.206 0.000 0.822 162 L CB 1.899 44.081 42.059 0.205 0.000 1.285 162 L HN 0.481 nan 8.230 nan 0.000 0.409 163 G N 4.477 112.941 108.800 -0.560 0.000 2.600 163 G HA2 0.693 4.653 3.960 -0.000 0.000 0.303 163 G HA3 0.693 4.653 3.960 -0.000 0.000 0.303 163 G C -1.241 173.150 174.900 -0.848 0.000 1.253 163 G CA -0.742 43.407 45.100 -1.586 0.000 0.974 163 G HN 0.869 nan 8.290 nan 0.000 0.483 164 I N -1.802 118.343 120.570 -0.709 0.000 2.569 164 I HA 0.714 4.884 4.170 -0.000 0.000 0.296 164 I C -0.728 175.258 176.117 -0.218 0.000 1.028 164 I CA -1.356 59.720 61.300 -0.373 0.000 1.082 164 I CB 2.397 40.167 38.000 -0.384 0.000 1.264 164 I HN 0.243 nan 8.210 nan 0.000 0.429 165 K N 6.018 126.355 120.400 -0.106 0.000 2.227 165 K HA 0.640 4.960 4.320 -0.000 0.000 0.280 165 K C -1.468 175.090 176.600 -0.069 0.000 1.041 165 K CA -0.184 56.078 56.287 -0.041 0.000 0.905 165 K CB 0.860 33.352 32.500 -0.014 0.000 1.068 165 K HN 0.752 nan 8.250 nan 0.000 0.470 166 L N 6.900 128.097 121.223 -0.044 0.000 2.362 166 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 166 L C -2.088 174.756 176.870 -0.044 0.000 1.002 166 L CA -2.392 52.435 54.840 -0.021 0.000 0.818 166 L CB 2.235 44.323 42.059 0.049 0.000 1.298 166 L HN 0.666 nan 8.230 nan 0.000 0.420 167 P HA 0.228 nan 4.420 nan 0.000 0.274 167 P C -2.766 174.405 177.300 -0.214 0.000 1.246 167 P CA -1.728 61.245 63.100 -0.212 0.000 0.795 167 P CB 0.030 31.429 31.700 -0.503 0.000 1.006 168 P HA 0.182 nan 4.420 nan 0.000 0.275 168 P C -1.004 175.995 177.300 -0.502 0.000 1.228 168 P CA 0.282 63.243 63.100 -0.231 0.000 0.786 168 P CB 0.321 31.859 31.700 -0.270 0.000 0.927 169 Y N 0.481 120.620 120.300 -0.269 0.000 2.534 169 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 169 Y C 0.928 176.307 175.900 -0.868 0.000 1.154 169 Y CA -0.393 57.434 58.100 -0.455 0.000 1.192 169 Y CB 1.108 39.237 38.460 -0.552 0.000 1.275 169 Y HN 0.223 nan 8.280 nan 0.000 0.491 170 F N -0.979 118.959 119.950 -0.020 0.000 2.825 170 F HA 0.219 4.746 4.527 -0.000 0.000 0.322 170 F C -0.248 175.525 175.800 -0.045 0.000 1.127 170 F CA -0.310 57.701 58.000 0.019 0.000 1.164 170 F CB 0.909 39.939 39.000 0.050 0.000 1.101 170 F HN 0.360 nan 8.300 nan 0.000 0.529 171 D N 0.745 121.092 120.400 -0.089 0.000 2.896 171 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 171 D C 1.086 177.293 176.300 -0.154 0.000 1.188 171 D CA -0.232 53.675 54.000 -0.154 0.000 0.879 171 D CB 1.930 42.466 40.800 -0.441 0.000 1.553 171 D HN -0.174 nan 8.370 nan 0.000 0.515 172 I N 2.807 123.399 120.570 0.036 0.000 2.145 172 I HA -0.241 3.929 4.170 -0.000 0.000 0.244 172 I C 2.441 178.574 176.117 0.026 0.000 1.075 172 I CA 1.046 62.426 61.300 0.133 0.000 1.332 172 I CB -0.950 37.093 38.000 0.071 0.000 1.033 172 I HN 0.368 nan 8.210 nan 0.000 0.410 173 V N 0.495 120.363 119.914 -0.076 0.000 2.407 173 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 173 V C 2.431 178.516 176.094 -0.015 0.000 1.055 173 V CA 1.786 64.047 62.300 -0.065 0.000 1.049 173 V CB -1.037 30.738 31.823 -0.081 0.000 0.662 173 V HN 0.480 nan 8.190 nan 0.000 0.455 174 H N -1.501 117.512 119.070 -0.095 0.000 2.357 174 H HA -0.131 4.425 4.556 0.000 0.000 0.301 174 H C 2.281 177.381 175.328 -0.379 0.000 1.082 174 H CA 1.611 57.581 56.048 -0.130 0.000 1.342 174 H CB -0.150 29.548 29.762 -0.108 0.000 1.389 174 H HN 0.364 nan 8.280 nan 0.000 0.511 175 F N 1.504 121.349 119.950 -0.175 0.000 2.091 175 F HA -0.235 4.292 4.527 0.000 0.000 0.299 175 F C 2.147 177.725 175.800 -0.369 0.000 1.103 175 F CA 1.272 59.014 58.000 -0.429 0.000 1.228 175 F CB -0.483 38.258 39.000 -0.431 0.000 0.984 175 F HN 0.165 nan 8.300 nan 0.000 0.477 176 D N -0.215 120.145 120.400 -0.066 0.000 2.097 176 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 176 D C 2.248 178.415 176.300 -0.223 0.000 0.989 176 D CA 1.311 55.241 54.000 -0.117 0.000 0.827 176 D CB -0.597 40.155 40.800 -0.080 0.000 0.966 176 D HN 0.396 nan 8.370 nan 0.000 0.456 177 Q N 0.281 119.897 119.800 -0.307 0.000 2.079 177 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 177 Q C 2.226 177.672 176.000 -0.924 0.000 0.974 177 Q CA 1.333 56.814 55.803 -0.536 0.000 0.840 177 Q CB -0.094 28.344 28.738 -0.500 0.000 0.898 177 Q HN 0.218 nan 8.270 nan 0.000 0.430 178 A N 1.223 123.417 122.820 -1.044 0.000 1.877 178 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 178 A C 2.324 179.315 177.584 -0.989 0.000 1.186 178 A CA 1.616 52.964 52.037 -1.148 0.000 0.620 178 A CB -0.911 17.778 19.000 -0.518 0.000 0.822 178 A HN 0.393 nan 8.150 nan 0.000 0.443 179 A N -0.228 122.423 122.820 -0.281 0.000 1.933 179 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 179 A C 2.432 179.927 177.584 -0.149 0.000 1.175 179 A CA 2.032 54.065 52.037 -0.006 0.000 0.628 179 A CB -0.903 18.175 19.000 0.130 0.000 0.814 179 A HN 1.093 nan 8.150 nan 0.000 0.444 180 A N -0.457 122.217 122.820 -0.243 0.000 2.015 180 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 180 A C 2.047 179.511 177.584 -0.200 0.000 1.163 180 A CA 1.354 53.276 52.037 -0.193 0.000 0.646 180 A CB -0.472 18.415 19.000 -0.189 0.000 0.806 180 A HN 0.510 nan 8.150 nan 0.000 0.448 181 I N -1.601 118.782 120.570 -0.312 0.000 2.206 181 I HA -0.139 4.031 4.170 -0.000 0.000 0.239 181 I C 2.105 178.269 176.117 0.079 0.000 1.078 181 I CA 0.969 62.178 61.300 -0.152 0.000 1.367 181 I CB -0.407 37.454 38.000 -0.231 0.000 1.078 181 I HN 0.270 nan 8.210 nan 0.000 0.413 182 F N 1.275 121.286 119.950 0.101 0.000 2.126 182 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 182 F C 1.447 177.281 175.800 0.057 0.000 1.096 182 F CA 0.367 58.449 58.000 0.136 0.000 1.255 182 F CB -1.939 37.095 39.000 0.056 0.000 0.997 182 F HN 0.111 nan 8.300 nan 0.000 0.479 186 P HA 0.148 nan 4.420 nan 0.000 0.228 186 P C -0.458 176.675 177.300 -0.277 0.000 1.748 186 P CA 0.301 63.194 63.100 -0.345 0.000 0.909 186 P CB -0.315 31.200 31.700 -0.309 0.000 1.882 187 L N 0.217 121.344 121.223 -0.160 0.000 2.490 187 L HA 0.036 4.376 4.340 -0.000 0.000 0.274 187 L C 1.893 178.788 176.870 0.041 0.000 1.201 187 L CA 0.272 55.118 54.840 0.010 0.000 0.869 187 L CB 0.041 42.090 42.059 -0.018 0.000 1.123 187 L HN 0.030 nan 8.230 nan 0.000 0.484 188 T N 2.817 117.426 114.554 0.093 0.000 2.942 188 T HA 0.086 4.436 4.350 -0.000 0.000 0.265 188 T C -0.156 174.739 174.700 0.326 0.000 1.062 188 T CA 0.936 63.175 62.100 0.232 0.000 1.139 188 T CB -0.032 69.065 68.868 0.381 0.000 0.883 188 T HN 0.523 nan 8.240 nan 0.000 0.468 189 F N -0.497 119.512 119.950 0.098 0.000 2.807 189 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 189 F C -1.555 174.233 175.800 -0.020 0.000 1.162 189 F CA -2.178 55.859 58.000 0.062 0.000 0.910 189 F CB 1.043 40.108 39.000 0.107 0.000 1.314 189 F HN -0.142 nan 8.300 nan 0.000 0.454 190 V N 0.240 120.219 119.914 0.108 0.000 2.864 190 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 190 V C -1.511 174.705 176.094 0.204 0.000 1.073 190 V CA -0.635 61.617 62.300 -0.080 0.000 0.956 190 V CB 1.774 33.396 31.823 -0.335 0.000 1.023 190 V HN 1.048 nan 8.190 nan 0.000 0.435 191 N N 1.766 120.540 118.700 0.123 0.000 2.483 191 N HA 0.499 5.239 4.740 -0.000 0.000 0.267 191 N C -1.378 174.175 175.510 0.072 0.000 0.998 191 N CA -0.155 52.975 53.050 0.134 0.000 0.918 191 N CB 1.324 39.911 38.487 0.167 0.000 1.215 191 N HN 0.963 nan 8.380 nan 0.000 0.500 192 C N 5.279 124.646 119.300 0.111 0.000 2.319 192 C HA 0.709 5.169 4.460 -0.000 0.000 0.323 192 C C 0.420 175.513 174.990 0.171 0.000 1.277 192 C CA -0.956 58.162 59.018 0.166 0.000 1.517 192 C CB -0.976 26.933 27.740 0.281 0.000 2.206 192 C HN 0.673 nan 8.230 nan 0.000 0.486 193 I N 0.187 120.843 120.570 0.144 0.000 2.934 193 I HA 0.585 4.755 4.170 -0.000 0.000 0.306 193 I C -0.321 175.833 176.117 0.062 0.000 1.110 193 I CA -0.623 60.741 61.300 0.108 0.000 1.019 193 I CB 1.472 39.544 38.000 0.119 0.000 1.227 193 I HN 0.577 nan 8.210 nan 0.000 0.434 194 N N 1.171 119.888 118.700 0.028 0.000 2.263 194 N HA 0.146 4.886 4.740 -0.000 0.000 0.239 194 N C -0.076 175.454 175.510 0.034 0.000 1.317 194 N CA -0.045 53.011 53.050 0.011 0.000 0.909 194 N CB 0.586 39.055 38.487 -0.031 0.000 1.171 194 N HN 0.735 nan 8.380 nan 0.000 0.492 195 S N 0.144 115.862 115.700 0.030 0.000 2.559 195 S HA 0.027 4.497 4.470 -0.000 0.000 0.282 195 S C 0.288 174.934 174.600 0.076 0.000 1.336 195 S CA -0.143 58.087 58.200 0.049 0.000 1.037 195 S CB 0.038 63.255 63.200 0.028 0.000 0.853 195 S HN 0.296 nan 8.310 nan 0.000 0.523 196 I N 2.493 123.129 120.570 0.111 0.000 2.505 196 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 196 I C 1.340 177.520 176.117 0.104 0.000 1.104 196 I CA -0.161 61.240 61.300 0.168 0.000 1.387 196 I CB -0.266 37.848 38.000 0.191 0.000 1.404 196 I HN 0.678 nan 8.210 nan 0.000 0.528 197 G N 4.980 113.856 108.800 0.126 0.000 2.491 197 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.242 197 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.242 197 G C 0.511 175.460 174.900 0.081 0.000 1.266 197 G CA -0.262 44.886 45.100 0.081 0.000 0.844 197 G HN 0.872 nan 8.290 nan 0.000 0.571 198 N N -0.446 118.305 118.700 0.085 0.000 2.725 198 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 198 N C 0.829 176.432 175.510 0.155 0.000 1.031 198 N CA 1.060 54.211 53.050 0.168 0.000 0.720 198 N CB -0.932 37.649 38.487 0.157 0.000 0.930 198 N HN 0.926 nan 8.380 nan 0.000 0.543 199 G N -0.260 108.550 108.800 0.016 0.000 2.528 199 G HA2 0.577 4.537 3.960 -0.000 0.000 0.289 199 G HA3 0.577 4.537 3.960 -0.000 0.000 0.289 199 G C -0.279 174.485 174.900 -0.227 0.000 1.192 199 G CA -0.423 44.613 45.100 -0.107 0.000 0.921 199 G HN 0.197 nan 8.290 nan 0.000 0.512 200 L N 0.465 121.497 121.223 -0.318 0.000 2.409 200 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 200 L C -0.755 175.936 176.870 -0.298 0.000 0.980 200 L CA -0.603 53.976 54.840 -0.435 0.000 0.826 200 L CB 2.240 43.934 42.059 -0.607 0.000 1.268 200 L HN 0.294 nan 8.230 nan 0.000 0.407 201 V N 6.247 126.009 119.914 -0.253 0.000 2.495 201 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 201 V C -0.134 175.876 176.094 -0.140 0.000 1.031 201 V CA -0.430 61.764 62.300 -0.177 0.000 0.871 201 V CB 1.837 33.567 31.823 -0.155 0.000 0.988 201 V HN 0.596 nan 8.190 nan 0.000 0.432 202 I N 3.562 124.071 120.570 -0.102 0.000 2.474 202 I HA 0.527 4.697 4.170 -0.000 0.000 0.294 202 I C -0.517 175.570 176.117 -0.049 0.000 1.005 202 I CA -0.620 60.633 61.300 -0.078 0.000 1.113 202 I CB 2.137 40.093 38.000 -0.073 0.000 1.289 202 I HN 0.570 nan 8.210 nan 0.000 0.436 203 E N 5.520 125.696 120.200 -0.040 0.000 2.145 203 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 203 E C -0.146 176.441 176.600 -0.020 0.000 0.883 203 E CA -0.080 56.305 56.400 -0.024 0.000 0.748 203 E CB 0.741 30.430 29.700 -0.020 0.000 1.140 203 E HN 0.611 nan 8.360 nan 0.000 0.417 204 D N 3.741 124.132 120.400 -0.016 0.000 4.566 204 D HA -0.289 4.351 4.640 -0.000 0.000 0.168 204 D C -0.062 176.228 176.300 -0.017 0.000 0.658 204 D CA 2.320 56.312 54.000 -0.013 0.000 1.285 204 D CB -0.691 40.103 40.800 -0.010 0.000 0.770 204 D HN 0.691 nan 8.370 nan 0.000 0.517 205 E N -0.572 119.618 120.200 -0.017 0.000 2.810 205 E HA 0.320 4.670 4.350 -0.000 0.000 0.214 205 E C -0.666 175.921 176.600 -0.022 0.000 0.980 205 E CA 0.061 56.450 56.400 -0.018 0.000 1.159 205 E CB 1.460 31.153 29.700 -0.012 0.000 1.047 205 E HN 0.164 nan 8.360 nan 0.000 0.484 206 T N 1.043 115.582 114.554 -0.026 0.000 2.912 206 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 206 T C 0.058 174.733 174.700 -0.041 0.000 1.052 206 T CA -0.777 61.307 62.100 -0.027 0.000 0.996 206 T CB 2.195 71.052 68.868 -0.017 0.000 1.070 206 T HN 0.051 nan 8.240 nan 0.000 0.465 207 V N 1.584 121.469 119.914 -0.049 0.000 3.139 207 V HA 0.282 4.402 4.120 -0.000 0.000 0.307 207 V C 1.438 177.500 176.094 -0.053 0.000 1.095 207 V CA 0.075 62.332 62.300 -0.072 0.000 1.160 207 V CB 0.270 32.044 31.823 -0.082 0.000 1.003 207 V HN 0.853 nan 8.190 nan 0.000 0.489 208 V N 1.415 121.290 119.914 -0.065 0.000 3.621 208 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 208 V C 0.670 176.741 176.094 -0.038 0.000 1.346 208 V CA 0.803 63.075 62.300 -0.048 0.000 1.104 208 V CB -1.223 30.566 31.823 -0.058 0.000 0.913 208 V HN 0.902 nan 8.190 nan 0.000 0.432 212 K N 1.326 121.755 120.400 0.050 0.000 3.069 212 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 212 K C 0.129 176.825 176.600 0.159 0.000 1.082 212 K CA 1.032 57.361 56.287 0.071 0.000 0.782 212 K CB -2.015 30.530 32.500 0.075 0.000 1.230 212 K HN 0.735 nan 8.250 nan 0.000 0.488 213 N N -2.073 116.705 118.700 0.130 0.000 2.753 213 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 213 N C 0.820 176.447 175.510 0.196 0.000 1.097 213 N CA 2.333 55.490 53.050 0.177 0.000 0.786 213 N CB -1.391 37.235 38.487 0.232 0.000 1.137 213 N HN 0.875 nan 8.380 nan 0.000 0.566 214 G N -1.739 107.134 108.800 0.122 0.000 2.194 214 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 214 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 214 G C 0.005 174.859 174.900 -0.077 0.000 0.987 214 G CA 0.117 45.210 45.100 -0.012 0.000 0.635 214 G HN 0.288 nan 8.290 nan 0.000 0.520 215 F N 1.483 121.409 119.950 -0.041 0.000 2.443 215 F HA 0.572 5.099 4.527 -0.000 0.000 0.353 215 F C 1.151 176.921 175.800 -0.050 0.000 1.101 215 F CA 0.894 58.866 58.000 -0.047 0.000 1.226 215 F CB 1.587 40.564 39.000 -0.039 0.000 1.140 215 F HN 0.384 nan 8.300 nan 0.000 0.557 216 G N 0.691 109.534 108.800 0.073 0.000 2.608 216 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 216 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 216 G C -0.923 173.973 174.900 -0.007 0.000 1.425 216 G CA -0.574 44.539 45.100 0.021 0.000 0.787 216 G HN 0.832 nan 8.290 nan 0.000 0.484 217 G N -0.286 108.508 108.800 -0.010 0.000 2.365 217 G HA2 0.457 4.417 3.960 -0.000 0.000 0.249 217 G HA3 0.457 4.417 3.960 -0.000 0.000 0.249 217 G C -0.019 174.857 174.900 -0.041 0.000 1.288 217 G CA -0.194 44.900 45.100 -0.010 0.000 0.887 217 G HN 0.449 nan 8.290 nan 0.000 0.524 218 I N 1.864 122.412 120.570 -0.037 0.000 2.385 218 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 218 I C 0.864 177.003 176.117 0.036 0.000 0.988 218 I CA -0.311 60.952 61.300 -0.062 0.000 1.265 218 I CB 0.936 38.846 38.000 -0.150 0.000 1.388 218 I HN 0.554 nan 8.210 nan 0.000 0.480 219 G N 2.257 111.105 108.800 0.079 0.000 2.733 219 G HA2 0.732 4.692 3.960 -0.000 0.000 0.288 219 G HA3 0.732 4.692 3.960 -0.000 0.000 0.288 219 G C -0.270 174.744 174.900 0.190 0.000 1.373 219 G CA -0.180 44.993 45.100 0.122 0.000 0.895 219 G HN 1.032 nan 8.290 nan 0.000 0.479 220 G N -0.117 108.769 108.800 0.144 0.000 2.508 220 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 220 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 220 G C 0.530 175.476 174.900 0.078 0.000 1.287 220 G CA 0.635 45.797 45.100 0.103 0.000 0.916 220 G HN 0.662 nan 8.290 nan 0.000 0.574 221 D N -0.386 119.989 120.400 -0.043 0.000 2.149 221 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 221 D C 2.118 178.394 176.300 -0.040 0.000 0.990 221 D CA 2.030 55.978 54.000 -0.085 0.000 0.839 221 D CB -0.300 40.385 40.800 -0.192 0.000 0.948 221 D HN 0.485 nan 8.370 nan 0.000 0.460 222 Y N 0.162 120.486 120.300 0.040 0.000 2.298 222 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 222 Y C 2.378 178.323 175.900 0.074 0.000 1.164 222 Y CA 0.509 58.637 58.100 0.047 0.000 1.229 222 Y CB -0.325 38.157 38.460 0.036 0.000 0.977 222 Y HN -0.100 nan 8.280 nan 0.000 0.538 223 V N -1.112 118.945 119.914 0.238 0.000 3.621 223 V HA -0.056 4.064 4.120 -0.000 0.000 0.263 223 V C 2.134 178.331 176.094 0.171 0.000 1.272 223 V CA 0.422 62.848 62.300 0.210 0.000 1.080 223 V CB 0.199 32.141 31.823 0.198 0.000 0.816 223 V HN 0.223 nan 8.190 nan 0.000 0.451 224 K N 0.925 121.409 120.400 0.140 0.000 2.032 224 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 224 K C -0.387 176.258 176.600 0.074 0.000 1.048 224 K CA 1.986 58.341 56.287 0.114 0.000 0.927 224 K CB -0.913 31.642 32.500 0.092 0.000 0.712 224 K HN 0.373 nan 8.250 nan 0.000 0.441 225 P HA -0.143 nan 4.420 nan 0.000 0.216 225 P C 0.951 178.309 177.300 0.097 0.000 1.153 225 P CA 1.623 64.768 63.100 0.075 0.000 0.858 225 P CB -0.050 31.708 31.700 0.097 0.000 0.789 226 T N -0.804 113.836 114.554 0.144 0.000 2.737 226 T HA -0.109 4.242 4.350 -0.000 0.000 0.265 226 T C 1.888 176.659 174.700 0.119 0.000 1.038 226 T CA 1.611 63.803 62.100 0.154 0.000 1.144 226 T CB -0.942 68.057 68.868 0.218 0.000 0.866 226 T HN 0.047 nan 8.240 nan 0.000 0.434 227 A N 1.421 124.316 122.820 0.125 0.000 1.858 227 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 227 A C 2.314 179.927 177.584 0.049 0.000 1.190 227 A CA 1.302 53.431 52.037 0.153 0.000 0.617 227 A CB -0.948 18.205 19.000 0.254 0.000 0.827 227 A HN 0.468 nan 8.150 nan 0.000 0.443 228 L N -0.732 120.423 121.223 -0.114 0.000 2.042 228 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 228 L C 3.114 179.959 176.870 -0.041 0.000 1.076 228 L CA 1.129 55.840 54.840 -0.216 0.000 0.749 228 L CB -0.675 41.247 42.059 -0.228 0.000 0.893 228 L HN 0.450 nan 8.230 nan 0.000 0.432 229 A N 0.489 123.319 122.820 0.017 0.000 1.883 229 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 229 A C 2.027 179.600 177.584 -0.017 0.000 1.186 229 A CA 2.375 54.431 52.037 0.031 0.000 0.624 229 A CB -0.742 18.315 19.000 0.095 0.000 0.822 229 A HN 0.451 nan 8.150 nan 0.000 0.444 230 N N -0.261 118.514 118.700 0.124 0.000 2.120 230 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 230 N C 1.530 177.193 175.510 0.256 0.000 1.024 230 N CA 1.478 54.678 53.050 0.251 0.000 0.852 230 N CB -0.399 38.367 38.487 0.465 0.000 1.003 230 N HN 0.220 nan 8.380 nan 0.000 0.424 231 V N 0.327 120.376 119.914 0.224 0.000 2.255 231 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 231 V C 2.102 178.324 176.094 0.212 0.000 1.051 231 V CA 1.905 64.348 62.300 0.238 0.000 1.018 231 V CB -0.651 31.279 31.823 0.178 0.000 0.641 231 V HN 0.413 nan 8.190 nan 0.000 0.445 232 H N 0.412 119.488 119.070 0.010 0.000 2.321 232 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 232 H C 2.174 177.474 175.328 -0.047 0.000 1.087 232 H CA 1.805 57.859 56.048 0.010 0.000 1.319 232 H CB -0.416 29.318 29.762 -0.048 0.000 1.379 232 H HN 0.360 nan 8.280 nan 0.000 0.501 233 A N -0.353 122.283 122.820 -0.306 0.000 1.940 233 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 233 A C 2.131 179.397 177.584 -0.531 0.000 1.176 233 A CA 1.659 53.282 52.037 -0.689 0.000 0.631 233 A CB -0.999 16.986 19.000 -1.691 0.000 0.814 233 A HN 0.429 nan 8.150 nan 0.000 0.446 234 F N -2.278 117.588 119.950 -0.140 0.000 2.293 234 F HA -0.006 4.521 4.527 0.000 0.000 0.297 234 F C 2.103 177.917 175.800 0.023 0.000 1.089 234 F CA 0.870 58.883 58.000 0.022 0.000 1.377 234 F CB -0.800 38.300 39.000 0.168 0.000 1.051 234 F HN 0.413 nan 8.300 nan 0.000 0.511 235 Y N 1.546 121.887 120.300 0.068 0.000 2.151 235 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 235 Y C 2.030 177.874 175.900 -0.092 0.000 1.166 235 Y CA 1.678 59.774 58.100 -0.006 0.000 1.163 235 Y CB -0.304 38.138 38.460 -0.030 0.000 0.974 235 Y HN -0.218 nan 8.280 nan 0.000 0.511 236 K N 0.224 120.445 120.400 -0.297 0.000 2.486 236 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 236 K C 1.809 178.262 176.600 -0.244 0.000 1.033 236 K CA 0.808 56.873 56.287 -0.370 0.000 1.004 236 K CB 0.009 32.290 32.500 -0.364 0.000 0.798 236 K HN 0.436 nan 8.250 nan 0.000 0.495 237 R N -0.657 119.754 120.500 -0.149 0.000 2.276 237 R HA 0.281 4.621 4.340 -0.000 0.000 0.195 237 R C 0.377 176.676 176.300 -0.002 0.000 0.908 237 R CA -0.126 55.931 56.100 -0.072 0.000 1.083 237 R CB 0.493 30.759 30.300 -0.057 0.000 1.182 237 R HN -0.028 nan 8.270 nan 0.000 0.608 238 L N 2.368 123.631 121.223 0.065 0.000 2.397 238 L HA 0.113 4.453 4.340 -0.000 0.000 0.271 238 L C 0.407 177.281 176.870 0.007 0.000 1.148 238 L CA -0.406 54.490 54.840 0.094 0.000 0.825 238 L CB 0.488 42.651 42.059 0.173 0.000 1.117 238 L HN 0.252 nan 8.230 nan 0.000 0.456 239 N N 3.977 122.682 118.700 0.009 0.000 2.356 239 N HA -0.041 4.699 4.740 -0.000 0.000 0.252 239 N C -1.875 173.636 175.510 0.002 0.000 1.241 239 N CA -0.863 52.179 53.050 -0.012 0.000 0.861 239 N CB 1.306 39.787 38.487 -0.010 0.000 1.075 239 N HN 0.324 nan 8.380 nan 0.000 0.461 240 P HA -0.083 nan 4.420 nan 0.000 0.228 240 P C 1.157 178.483 177.300 0.044 0.000 1.151 240 P CA 0.859 63.967 63.100 0.013 0.000 0.770 240 P CB 0.039 31.738 31.700 -0.002 0.000 0.786 241 S N -1.279 114.440 115.700 0.033 0.000 2.515 241 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 241 S C 0.806 175.449 174.600 0.072 0.000 0.987 241 S CA 0.287 58.514 58.200 0.044 0.000 0.936 241 S CB -0.937 62.274 63.200 0.019 0.000 0.766 241 S HN 0.073 nan 8.310 nan 0.000 0.528 242 I N 2.206 122.823 120.570 0.079 0.000 2.330 242 I HA 0.299 4.468 4.170 -0.000 0.000 0.286 242 I C 0.103 176.308 176.117 0.147 0.000 1.025 242 I CA -0.493 60.871 61.300 0.106 0.000 1.197 242 I CB 1.203 39.252 38.000 0.082 0.000 1.358 242 I HN 0.189 nan 8.210 nan 0.000 0.467 243 Q N 5.309 125.227 119.800 0.197 0.000 2.318 243 Q HA 0.586 4.926 4.340 -0.000 0.000 0.222 243 Q C -0.645 175.492 176.000 0.228 0.000 1.003 243 Q CA -0.475 55.452 55.803 0.205 0.000 0.936 243 Q CB 2.074 30.929 28.738 0.195 0.000 1.204 243 Q HN 0.545 nan 8.270 nan 0.000 0.524 244 I N 1.492 122.173 120.570 0.185 0.000 2.436 244 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 244 I C -0.641 175.526 176.117 0.084 0.000 1.010 244 I CA -0.576 60.824 61.300 0.167 0.000 1.098 244 I CB 1.400 39.513 38.000 0.188 0.000 1.266 244 I HN 0.396 nan 8.210 nan 0.000 0.434 245 I N 4.634 125.240 120.570 0.059 0.000 2.353 245 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 245 I C 0.666 176.776 176.117 -0.013 0.000 0.992 245 I CA -0.277 60.978 61.300 -0.074 0.000 1.268 245 I CB 1.641 39.500 38.000 -0.235 0.000 1.387 245 I HN 0.631 nan 8.210 nan 0.000 0.478 246 G N 3.724 112.492 108.800 -0.054 0.000 2.368 246 G HA2 0.642 4.602 3.960 -0.000 0.000 0.320 246 G HA3 0.642 4.602 3.960 -0.000 0.000 0.320 246 G C -0.749 173.958 174.900 -0.322 0.000 1.158 246 G CA -0.173 44.916 45.100 -0.018 0.000 0.912 246 G HN 0.513 nan 8.290 nan 0.000 0.456 247 T N -0.035 114.420 114.554 -0.165 0.000 2.916 247 T HA 0.790 5.140 4.350 -0.000 0.000 0.298 247 T C -0.068 174.643 174.700 0.018 0.000 1.031 247 T CA 0.197 62.201 62.100 -0.160 0.000 0.993 247 T CB 1.893 70.726 68.868 -0.059 0.000 1.045 247 T HN 1.764 nan 8.240 nan 0.000 0.454 248 G N 0.227 109.042 108.800 0.026 0.000 3.088 248 G HA2 0.446 4.406 3.960 -0.000 0.000 0.620 248 G HA3 0.446 4.406 3.960 -0.000 0.000 0.620 248 G C 0.567 175.600 174.900 0.222 0.000 1.375 248 G CA 0.089 45.282 45.100 0.155 0.000 1.016 248 G HN 1.627 nan 8.290 nan 0.000 0.590 249 G N -0.633 108.256 108.800 0.148 0.000 2.162 249 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.260 249 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.260 249 G C 0.860 175.830 174.900 0.116 0.000 0.976 249 G CA 1.006 46.185 45.100 0.133 0.000 0.655 249 G HN 1.764 nan 8.290 nan 0.000 0.533 253 G N 0.486 109.321 108.800 0.058 0.000 2.442 253 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 253 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 253 G C 1.360 176.340 174.900 0.134 0.000 1.141 253 G CA 1.343 46.496 45.100 0.088 0.000 0.763 253 G HN 0.972 nan 8.290 nan 0.000 0.554 254 R N 1.152 121.707 120.500 0.091 0.000 2.083 254 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 254 R C 2.073 178.508 176.300 0.226 0.000 1.137 254 R CA 2.067 58.247 56.100 0.134 0.000 0.951 254 R CB -0.659 29.677 30.300 0.061 0.000 0.851 254 R HN 0.264 nan 8.270 nan 0.000 0.434 255 D N 0.288 120.788 120.400 0.167 0.000 2.104 255 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 255 D C 1.782 178.240 176.300 0.264 0.000 0.994 255 D CA 1.852 55.967 54.000 0.192 0.000 0.830 255 D CB -0.532 40.360 40.800 0.154 0.000 0.959 255 D HN 0.434 nan 8.370 nan 0.000 0.452 256 A N 0.601 123.558 122.820 0.227 0.000 1.902 256 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 256 A C 2.100 179.864 177.584 0.301 0.000 1.181 256 A CA 1.022 53.193 52.037 0.223 0.000 0.623 256 A CB -1.005 18.097 19.000 0.169 0.000 0.818 256 A HN 0.227 nan 8.150 nan 0.000 0.443 257 F N 1.174 121.232 119.950 0.181 0.000 2.095 257 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 257 F C 2.171 178.110 175.800 0.231 0.000 1.104 257 F CA 2.320 60.461 58.000 0.234 0.000 1.232 257 F CB -0.366 38.697 39.000 0.105 0.000 0.987 257 F HN 0.387 nan 8.300 nan 0.000 0.475 258 E N -1.137 119.157 120.200 0.156 0.000 2.110 258 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 258 E C 2.209 178.759 176.600 -0.084 0.000 0.988 258 E CA 1.249 57.633 56.400 -0.026 0.000 0.804 258 E CB -0.455 29.268 29.700 0.039 0.000 0.745 258 E HN 0.567 nan 8.360 nan 0.000 0.458 259 H N 0.447 119.506 119.070 -0.018 0.000 2.321 259 H HA -0.096 4.460 4.556 0.000 0.000 0.300 259 H C 2.307 177.573 175.328 -0.104 0.000 1.087 259 H CA 1.329 57.356 56.048 -0.035 0.000 1.319 259 H CB -0.030 29.733 29.762 0.001 0.000 1.379 259 H HN 0.168 nan 8.280 nan 0.000 0.501 260 I N 0.567 121.148 120.570 0.018 0.000 2.226 260 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 260 I C 2.754 178.680 176.117 -0.319 0.000 1.100 260 I CA 0.638 61.836 61.300 -0.171 0.000 1.374 260 I CB -0.263 37.627 38.000 -0.183 0.000 1.057 260 I HN 0.175 nan 8.210 nan 0.000 0.413 261 L N 0.142 121.198 121.223 -0.279 0.000 2.043 261 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 261 L C 2.532 179.229 176.870 -0.287 0.000 1.075 261 L CA 1.691 56.356 54.840 -0.293 0.000 0.752 261 L CB -0.397 41.450 42.059 -0.353 0.000 0.891 261 L HN 0.464 nan 8.230 nan 0.000 0.432 262 C N -0.718 118.433 119.300 -0.248 0.000 2.448 262 C HA 0.093 4.553 4.460 -0.000 0.000 0.280 262 C C 1.829 176.680 174.990 -0.232 0.000 1.398 262 C CA 0.775 59.695 59.018 -0.163 0.000 1.774 262 C CB -0.690 26.986 27.740 -0.106 0.000 1.888 262 C HN 0.869 nan 8.230 nan 0.000 0.519 263 G N -1.092 107.445 108.800 -0.438 0.000 2.672 263 G HA2 0.155 4.115 3.960 -0.000 0.000 0.197 263 G HA3 0.155 4.115 3.960 -0.000 0.000 0.197 263 G C 0.162 174.882 174.900 -0.300 0.000 0.995 263 G CA 0.036 44.674 45.100 -0.770 0.000 0.754 263 G HN 0.709 nan 8.290 nan 0.000 0.505 264 A N 0.837 123.574 122.820 -0.137 0.000 2.546 264 A HA 0.626 4.946 4.320 -0.000 0.000 0.243 264 A C 1.422 178.946 177.584 -0.101 0.000 1.063 264 A CA 1.341 53.349 52.037 -0.047 0.000 0.757 264 A CB 0.493 19.511 19.000 0.029 0.000 0.991 264 A HN 0.757 nan 8.150 nan 0.000 0.503 265 S N 0.438 116.100 115.700 -0.063 0.000 2.503 265 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 265 S C 0.397 174.942 174.600 -0.091 0.000 0.999 265 S CA 0.960 59.120 58.200 -0.065 0.000 0.914 265 S CB -0.227 62.971 63.200 -0.003 0.000 0.782 265 S HN 0.797 nan 8.310 nan 0.000 0.520 266 M N 0.828 120.350 119.600 -0.130 0.000 2.470 266 M HA 0.520 5.000 4.480 -0.000 0.000 0.285 266 M C -2.248 173.938 176.300 -0.191 0.000 1.213 266 M CA -0.398 54.781 55.300 -0.201 0.000 0.901 266 M CB 1.860 34.252 32.600 -0.348 0.000 1.718 266 M HN -0.198 nan 8.290 nan 0.000 0.469 267 V N 3.760 123.568 119.914 -0.176 0.000 2.604 267 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 267 V C -0.830 175.167 176.094 -0.162 0.000 1.043 267 V CA -0.617 61.574 62.300 -0.182 0.000 0.888 267 V CB 1.999 33.754 31.823 -0.114 0.000 0.995 267 V HN 0.853 nan 8.190 nan 0.000 0.429 268 Q N 3.658 123.348 119.800 -0.185 0.000 2.348 268 Q HA 0.717 5.057 4.340 -0.000 0.000 0.271 268 Q C -1.363 174.603 176.000 -0.056 0.000 1.067 268 Q CA -0.743 54.998 55.803 -0.103 0.000 0.839 268 Q CB 3.218 31.871 28.738 -0.142 0.000 1.354 268 Q HN 0.620 nan 8.270 nan 0.000 0.447 269 I N 0.635 121.222 120.570 0.028 0.000 2.447 269 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 269 I C 0.412 176.552 176.117 0.038 0.000 1.023 269 I CA -0.432 60.875 61.300 0.011 0.000 1.083 269 I CB 1.860 39.837 38.000 -0.038 0.000 1.245 269 I HN 0.845 nan 8.210 nan 0.000 0.434 270 G N 2.853 111.680 108.800 0.045 0.000 2.534 270 G HA2 0.007 3.967 3.960 -0.000 0.000 0.224 270 G HA3 0.007 3.967 3.960 -0.000 0.000 0.224 270 G C 1.056 176.026 174.900 0.117 0.000 1.822 270 G CA 0.536 45.687 45.100 0.085 0.000 0.805 270 G HN 0.456 nan 8.290 nan 0.000 0.649 271 T N 2.170 116.795 114.554 0.118 0.000 2.624 271 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 271 T C 2.680 177.467 174.700 0.145 0.000 1.041 271 T CA 2.305 64.497 62.100 0.152 0.000 1.159 271 T CB -0.557 68.379 68.868 0.114 0.000 0.863 271 T HN 0.402 nan 8.240 nan 0.000 0.434 272 A N 0.822 123.684 122.820 0.070 0.000 1.972 272 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 272 A C 2.240 179.816 177.584 -0.013 0.000 1.169 272 A CA 1.290 53.342 52.037 0.024 0.000 0.635 272 A CB -0.675 18.314 19.000 -0.018 0.000 0.810 272 A HN 0.430 nan 8.150 nan 0.000 0.446 273 L N -0.870 120.331 121.223 -0.036 0.000 2.056 273 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 273 L C 2.227 179.104 176.870 0.012 0.000 1.078 273 L CA 2.755 57.530 54.840 -0.109 0.000 0.749 273 L CB -0.947 41.039 42.059 -0.121 0.000 0.901 273 L HN 0.603 nan 8.230 nan 0.000 0.433 274 H N -1.027 118.054 119.070 0.019 0.000 2.387 274 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 274 H C 2.148 177.490 175.328 0.024 0.000 1.099 274 H CA 2.207 58.272 56.048 0.029 0.000 1.315 274 H CB 0.217 29.985 29.762 0.009 0.000 1.380 274 H HN 0.546 nan 8.280 nan 0.000 0.513 275 Q N -0.774 119.138 119.800 0.186 0.000 2.163 275 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 275 Q C 1.918 177.939 176.000 0.036 0.000 0.954 275 Q CA 1.256 57.139 55.803 0.134 0.000 0.851 275 Q CB 0.396 29.215 28.738 0.134 0.000 0.928 275 Q HN 0.580 nan 8.270 nan 0.000 0.459 276 E N -0.578 119.614 120.200 -0.013 0.000 2.413 276 E HA 0.154 4.504 4.350 -0.000 0.000 0.203 276 E C 0.229 176.777 176.600 -0.087 0.000 0.957 276 E CA 0.460 56.829 56.400 -0.051 0.000 0.950 276 E CB 0.617 30.270 29.700 -0.077 0.000 0.957 276 E HN 0.273 nan 8.360 nan 0.000 0.497 277 G N 1.014 109.739 108.800 -0.125 0.000 2.795 277 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.664 277 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.664 277 G C -2.070 172.640 174.900 -0.316 0.000 1.381 277 G CA -0.371 44.605 45.100 -0.207 0.000 0.853 277 G HN 0.066 nan 8.290 nan 0.000 0.545 278 P HA -0.115 nan 4.420 nan 0.000 0.222 278 P C 1.894 179.168 177.300 -0.043 0.000 1.142 278 P CA 1.818 64.798 63.100 -0.198 0.000 0.788 278 P CB -0.046 31.562 31.700 -0.153 0.000 0.767 279 Q N -0.376 119.377 119.800 -0.080 0.000 2.291 279 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 279 Q C 2.025 177.986 176.000 -0.065 0.000 0.976 279 Q CA 1.035 56.821 55.803 -0.028 0.000 0.875 279 Q CB -1.156 27.565 28.738 -0.028 0.000 0.927 279 Q HN 0.268 nan 8.270 nan 0.000 0.450 280 I N 0.249 120.695 120.570 -0.207 0.000 2.335 280 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 280 I C 1.229 177.207 176.117 -0.232 0.000 1.129 280 I CA 0.938 62.079 61.300 -0.265 0.000 1.402 280 I CB 0.004 37.762 38.000 -0.403 0.000 1.069 280 I HN 0.119 nan 8.210 nan 0.000 0.424 281 F N 1.179 121.116 119.950 -0.021 0.000 2.102 281 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 281 F C 2.514 178.320 175.800 0.010 0.000 1.105 281 F CA 1.768 59.766 58.000 -0.004 0.000 1.239 281 F CB -1.021 37.977 39.000 -0.004 0.000 0.991 281 F HN -0.033 nan 8.300 nan 0.000 0.474 282 K N 0.697 121.208 120.400 0.185 0.000 2.034 282 K HA -0.284 4.036 4.320 -0.000 0.000 0.214 282 K C 2.437 179.081 176.600 0.074 0.000 1.051 282 K CA 2.012 58.367 56.287 0.112 0.000 0.931 282 K CB -0.238 32.311 32.500 0.082 0.000 0.715 282 K HN 0.140 nan 8.250 nan 0.000 0.446 283 R N 0.602 121.126 120.500 0.040 0.000 2.070 283 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 283 R C 2.350 178.667 176.300 0.029 0.000 1.137 283 R CA 2.007 58.118 56.100 0.019 0.000 0.945 283 R CB -0.363 29.932 30.300 -0.008 0.000 0.845 283 R HN 0.299 nan 8.270 nan 0.000 0.430 284 I N 0.535 121.122 120.570 0.028 0.000 2.286 284 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 284 I C 2.083 178.249 176.117 0.081 0.000 1.115 284 I CA 1.461 62.789 61.300 0.046 0.000 1.392 284 I CB -0.329 37.692 38.000 0.035 0.000 1.065 284 I HN 0.320 nan 8.210 nan 0.000 0.418 285 T N 0.556 115.174 114.554 0.105 0.000 2.684 285 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 285 T C 1.944 176.696 174.700 0.086 0.000 1.036 285 T CA 1.578 63.746 62.100 0.113 0.000 1.148 285 T CB -0.195 68.747 68.868 0.122 0.000 0.863 285 T HN 0.315 nan 8.240 nan 0.000 0.436 286 K N 0.993 121.433 120.400 0.066 0.000 2.032 286 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 286 K C 2.198 178.815 176.600 0.029 0.000 1.048 286 K CA 1.665 57.979 56.287 0.044 0.000 0.927 286 K CB -0.076 32.444 32.500 0.034 0.000 0.712 286 K HN 0.417 nan 8.250 nan 0.000 0.441 287 E N 0.606 120.822 120.200 0.026 0.000 2.110 287 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 287 E C 0.967 177.569 176.600 0.002 0.000 0.988 287 E CA 0.383 56.787 56.400 0.006 0.000 0.804 287 E CB -0.137 29.569 29.700 0.009 0.000 0.745 287 E HN 0.180 nan 8.360 nan 0.000 0.458 291 I N 1.027 121.482 120.570 -0.191 0.000 2.208 291 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 291 I C 2.712 178.617 176.117 -0.353 0.000 1.097 291 I CA 1.996 63.079 61.300 -0.362 0.000 1.363 291 I CB -0.292 37.334 38.000 -0.622 0.000 1.051 291 I HN 0.417 nan 8.210 nan 0.000 0.413 292 M N -0.234 119.245 119.600 -0.202 0.000 2.086 292 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 292 M C 2.396 178.625 176.300 -0.117 0.000 1.067 292 M CA 1.983 57.233 55.300 -0.084 0.000 1.116 292 M CB -0.732 31.927 32.600 0.099 0.000 1.348 292 M HN 0.230 nan 8.290 nan 0.000 0.407 293 T N 0.024 114.526 114.554 -0.086 0.000 2.622 293 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 293 T C 1.626 176.242 174.700 -0.140 0.000 1.047 293 T CA 1.868 63.919 62.100 -0.082 0.000 1.159 293 T CB -0.425 68.411 68.868 -0.054 0.000 0.863 293 T HN 0.512 nan 8.240 nan 0.000 0.422 294 E N 0.386 120.485 120.200 -0.168 0.000 2.171 294 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 294 E C 1.894 178.344 176.600 -0.249 0.000 0.997 294 E CA 1.197 57.487 56.400 -0.183 0.000 0.810 294 E CB 0.022 29.609 29.700 -0.187 0.000 0.738 294 E HN 0.151 nan 8.360 nan 0.000 0.467 295 K N -0.968 119.205 120.400 -0.378 0.000 2.379 295 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 295 K C 0.780 177.002 176.600 -0.630 0.000 1.031 295 K CA 0.791 56.714 56.287 -0.606 0.000 1.037 295 K CB 0.592 32.487 32.500 -1.008 0.000 0.824 295 K HN 0.281 nan 8.250 nan 0.000 0.516 296 G N 0.143 108.721 108.800 -0.371 0.000 2.137 296 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 296 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 296 G C -0.598 174.273 174.900 -0.048 0.000 1.002 296 G CA -0.008 44.981 45.100 -0.184 0.000 0.702 296 G HN 0.121 nan 8.290 nan 0.000 0.515 297 Y N 0.256 120.566 120.300 0.017 0.000 2.299 297 Y HA 0.531 5.081 4.550 -0.000 0.000 0.326 297 Y C 1.423 177.379 175.900 0.094 0.000 1.164 297 Y CA -0.791 57.359 58.100 0.084 0.000 1.234 297 Y CB 0.976 39.492 38.460 0.093 0.000 1.219 297 Y HN 0.296 nan 8.280 nan 0.000 0.497 298 E N 0.307 120.680 120.200 0.290 0.000 2.364 298 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 298 E C 0.017 176.721 176.600 0.173 0.000 0.888 298 E CA 0.616 57.123 56.400 0.178 0.000 0.989 298 E CB 0.663 30.435 29.700 0.120 0.000 0.985 298 E HN 0.696 nan 8.360 nan 0.000 0.499 299 T N -2.890 111.781 114.554 0.195 0.000 2.883 299 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 299 T C 0.989 175.794 174.700 0.175 0.000 1.117 299 T CA -0.803 61.391 62.100 0.157 0.000 1.006 299 T CB 1.109 70.027 68.868 0.084 0.000 1.191 299 T HN -0.129 nan 8.240 nan 0.000 0.508 300 L N 0.423 121.689 121.223 0.072 0.000 2.079 300 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 300 L C 2.853 179.500 176.870 -0.371 0.000 1.081 300 L CA 2.027 56.733 54.840 -0.222 0.000 0.752 300 L CB -0.741 41.189 42.059 -0.216 0.000 0.896 300 L HN 0.924 nan 8.230 nan 0.000 0.433 301 E N 0.458 120.567 120.200 -0.151 0.000 2.233 301 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 301 E C 1.339 177.867 176.600 -0.121 0.000 1.004 301 E CA 1.442 57.768 56.400 -0.124 0.000 0.819 301 E CB 0.072 29.750 29.700 -0.037 0.000 0.738 301 E HN 0.486 nan 8.360 nan 0.000 0.478 302 D N -0.721 119.639 120.400 -0.066 0.000 2.264 302 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 302 D C 1.252 177.418 176.300 -0.224 0.000 0.966 302 D CA 0.983 54.948 54.000 -0.058 0.000 0.864 302 D CB 0.010 40.854 40.800 0.074 0.000 0.933 302 D HN 0.446 nan 8.370 nan 0.000 0.499 303 F N -1.556 118.105 119.950 -0.481 0.000 2.925 303 F HA 0.332 4.859 4.527 -0.000 0.000 0.355 303 F C 0.399 176.009 175.800 -0.316 0.000 1.073 303 F CA -0.872 56.824 58.000 -0.507 0.000 1.127 303 F CB -0.272 38.252 39.000 -0.793 0.000 1.123 303 F HN -0.380 nan 8.300 nan 0.000 0.551 304 R N 1.959 122.010 120.500 -0.747 0.000 2.502 304 R HA 0.366 4.706 4.340 -0.000 0.000 0.292 304 R C 1.354 177.423 176.300 -0.386 0.000 0.998 304 R CA 1.445 57.175 56.100 -0.617 0.000 1.056 304 R CB -0.046 29.956 30.300 -0.497 0.000 0.939 304 R HN 0.780 nan 8.270 nan 0.000 0.411 305 G N 3.828 112.345 108.800 -0.470 0.000 2.162 305 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 305 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 305 G C 0.361 175.214 174.900 -0.078 0.000 0.976 305 G CA 0.352 45.141 45.100 -0.518 0.000 0.655 305 G HN 0.594 nan 8.290 nan 0.000 0.533 306 K N -0.169 120.180 120.400 -0.085 0.000 2.500 306 K HA 0.322 4.642 4.320 -0.000 0.000 0.206 306 K C 1.025 177.629 176.600 0.007 0.000 1.034 306 K CA -0.568 55.723 56.287 0.008 0.000 1.179 306 K CB 0.133 32.641 32.500 0.013 0.000 0.884 306 K HN 0.530 nan 8.250 nan 0.000 0.493 307 L N 1.935 123.128 121.223 -0.050 0.000 2.559 307 L HA -0.075 4.265 4.340 -0.000 0.000 0.282 307 L C -0.552 176.303 176.870 -0.026 0.000 1.232 307 L CA 0.617 55.397 54.840 -0.101 0.000 0.885 307 L CB -0.009 41.863 42.059 -0.313 0.000 1.131 307 L HN 0.145 nan 8.230 nan 0.000 0.498 308 N N 3.414 122.106 118.700 -0.014 0.000 2.430 308 N HA 0.684 5.424 4.740 -0.000 0.000 0.292 308 N C -0.457 175.059 175.510 0.009 0.000 1.051 308 N CA -0.268 52.794 53.050 0.020 0.000 0.917 308 N CB 1.440 39.948 38.487 0.036 0.000 1.164 308 N HN 0.920 nan 8.380 nan 0.000 0.484 309 A N 1.958 124.796 122.820 0.029 0.000 2.310 309 A HA 0.364 4.684 4.320 -0.000 0.000 0.260 309 A C 0.427 178.024 177.584 0.023 0.000 1.112 309 A CA -0.209 51.844 52.037 0.026 0.000 0.804 309 A CB 0.274 19.297 19.000 0.037 0.000 1.081 309 A HN 0.635 nan 8.150 nan 0.000 0.499 310 M N 0.000 119.612 119.600 0.020 0.000 2.572 310 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 310 M CA 0.000 55.312 55.300 0.019 0.000 0.988 310 M CB 0.000 32.610 32.600 0.017 0.000 1.302 310 M HN 0.000 nan 8.290 nan 0.000 0.411